# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_NRA9_0m
_database_code_depnum_ccdc_archive 'CCDC 1821113'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H88 N2 O2 Si2 Th'
_chemical_formula_sum            'C55 H88 N2 O2 Si2 Th'
_chemical_formula_weight         1097.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8753(13)
_cell_length_b                   19.058(2)
_cell_length_c                   24.429(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.431(2)
_cell_angle_gamma                90
_cell_volume                     5437.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      32.41

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             2264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.826
_shelx_estimated_absorpt_T_min   0.405
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5232
_exptl_absorpt_correction_T_max  0.8782
_exptl_absorpt_process_details   SADABS-2012/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92036
_diffrn_reflns_av_unetI/netI     0.0768
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_max         33.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             20473
_reflns_number_gt                14498
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0254P)²+0.4791P] 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         20473
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0403
_refine_ls_wR_factor_ref         0.0762
_refine_ls_wR_factor_gt          0.0665
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.005
_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 0.63657(2) 0.75649(2) 0.37746(2) 0.01418(3) Uani 1 1 d . . . . .
Si2 Si 0.67272(6) 0.75650(4) 0.22481(4) 0.02094(16) Uani 1 1 d . . . . .
Si1 Si 0.92465(7) 0.77781(4) 0.48795(4) 0.02558(19) Uani 1 1 d . . . . .
O1 O 0.43330(14) 0.73221(9) 0.32472(8) 0.0149(4) Uani 1 1 d . . . . .
O2 O 0.49514(16) 0.73899(10) 0.45096(9) 0.0222(4) Uani 1 1 d . . . . .
N1 N 0.51700(17) 0.85668(11) 0.36232(10) 0.0157(5) Uani 1 1 d . . . . .
N2 N 0.58922(17) 0.63634(11) 0.36717(10) 0.0149(5) Uani 1 1 d . . . . .
C55 C 0.4247(3) 0.78899(18) 0.47367(16) 0.0379(9) Uani 1 1 d . . . . .
H55A H 0.3954 0.8254 0.4458 0.045 Uiso 1 1 calc R U . . .
H55B H 0.4686 0.8120 0.5072 0.045 Uiso 1 1 calc R U . . .
C29 C 0.5675(2) 1.08091(14) 0.39097(14) 0.0263(7) Uani 1 1 d . . . . .
H29A H 0.6047 1.1271 0.3995 0.032 Uiso 1 1 calc R U . . .
H29B H 0.4836 1.0881 0.3829 0.032 Uiso 1 1 calc R U . . .
C52 C 0.4929(3) 0.67704(17) 0.48463(15) 0.0364(8) Uani 1 1 d . . . . .
H52A H 0.5466 0.6818 0.5205 0.044 Uiso 1 1 calc R U . . .
H52B H 0.5140 0.6349 0.4650 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7452(2) 0.77405(15) 0.29756(12) 0.0209(6) Uani 1 1 d . . . . .
H48A H 0.7721 0.8233 0.2992 0.025 Uiso 1 1 calc R U . . .
H48B H 0.8143 0.7440 0.3051 0.025 Uiso 1 1 calc R U . . .
C45 C 0.9911(3) 0.7766(2) 0.42401(17) 0.0536(11) Uani 1 1 d . . . . .
H45A H 1.0733 0.7861 0.4343 0.080 Uiso 1 1 calc R U . . .
H45B H 0.9795 0.7304 0.4063 0.080 Uiso 1 1 calc R U . . .
H45C H 0.9552 0.8126 0.3980 0.080 Uiso 1 1 calc R U . . .
C50 C 0.7728(3) 0.75996(17) 0.17336(14) 0.0331(7) Uani 1 1 d . . . . .
H50A H 0.7300 0.7504 0.1359 0.050 Uiso 1 1 calc R U . . .
H50B H 0.8075 0.8067 0.1741 0.050 Uiso 1 1 calc R U . . .
H50C H 0.8331 0.7247 0.1832 0.050 Uiso 1 1 calc R U . . .
C39 C 0.7746(2) 0.43805(14) 0.39084(13) 0.0230(6) Uani 1 1 d . . . . .
H39A H 0.7024 0.4126 0.3920 0.028 Uiso 1 1 calc R U . . .
H39B H 0.8376 0.4033 0.3953 0.028 Uiso 1 1 calc R U . . .
C54 C 0.3282(4) 0.7465(2) 0.4883(3) 0.0778(17) Uani 1 1 d . . . . .
H54A H 0.2595 0.7499 0.4586 0.093 Uiso 1 1 calc R U . . .
H54B H 0.3081 0.7629 0.5237 0.093 Uiso 1 1 calc R U . . .
C4 C 0.4746(2) 0.61454(13) 0.35455(12) 0.0150(5) Uani 1 1 d . . . . .
C53 C 0.3725(4) 0.6720(2) 0.4938(2) 0.0779(17) Uani 1 1 d . . . . .
H53A H 0.3698 0.6531 0.5313 0.093 Uiso 1 1 calc R U . . .
H53B H 0.3266 0.6413 0.4655 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2372(2) 0.77449(13) 0.30502(12) 0.0163(5) Uani 1 1 d . . . . .
C51 C 0.5563(2) 0.82280(16) 0.20607(14) 0.0276(7) Uani 1 1 d . . . . .
H51A H 0.5166 0.8147 0.1678 0.041 Uiso 1 1 calc R U . . .
H51B H 0.5017 0.8185 0.2315 0.041 Uiso 1 1 calc R U . . .
H51C H 0.5895 0.8700 0.2090 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5697(2) 0.92716(13) 0.37587(12) 0.0156(5) Uani 1 1 d . . . . .
C33 C 0.7293(2) 1.01993(16) 0.45331(14) 0.0277(7) Uani 1 1 d . . . . .
H33A H 0.7692 1.0653 0.4617 0.033 Uiso 1 1 calc R U . . .
H33B H 0.7503 0.9888 0.4860 0.033 Uiso 1 1 calc R U . . .
C14 C 0.2231(3) 0.70242(16) 0.21926(14) 0.0327(8) Uani 1 1 d . . . . .
H14A H 0.2003 0.6569 0.2021 0.049 Uiso 1 1 calc R U . . .
H14B H 0.1783 0.7397 0.1979 0.049 Uiso 1 1 calc R U . . .
H14C H 0.3047 0.7102 0.2195 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6808(2) 0.58146(13) 0.37532(12) 0.0158(6) Uani 1 1 d . . . . .
C23 C -0.0060(2) 0.94002(16) 0.30273(15) 0.0309(8) Uani 1 1 d . . . . .
H23A H -0.0072 0.9310 0.2631 0.046 Uiso 1 1 calc R U . . .
H23B H -0.0338 0.8985 0.3198 0.046 Uiso 1 1 calc R U . . .
H23C H -0.0555 0.9801 0.3067 0.046 Uiso 1 1 calc R U . . .
C15 C 0.0732(2) 0.68865(15) 0.27898(16) 0.0322(8) Uani 1 1 d . . . . .
H15A H 0.0529 0.6424 0.2625 0.048 Uiso 1 1 calc R U . . .
H15B H 0.0582 0.6896 0.3171 0.048 Uiso 1 1 calc R U . . .
H15C H 0.0270 0.7248 0.2568 0.048 Uiso 1 1 calc R U . . .
C49 C 0.6018(3) 0.66877(16) 0.21579(14) 0.0321(8) Uani 1 1 d . . . . .
H49A H 0.5652 0.6626 0.1768 0.048 Uiso 1 1 calc R U . . .
H49B H 0.6591 0.6319 0.2263 0.048 Uiso 1 1 calc R U . . .
H49C H 0.5437 0.6658 0.2395 0.048 Uiso 1 1 calc R U . . .
C25 C 0.7016(2) 0.91675(14) 0.38898(13) 0.0197(6) Uani 1 1 d . . . . .
H25A H 0.7215 0.8845 0.4211 0.024 Uiso 1 1 calc R U . . .
H25B H 0.7269 0.8947 0.3565 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3983(2) 0.85222(13) 0.34433(12) 0.0156(5) Uani 1 1 d . . . . .
C17 C 0.3723(3) 0.40487(17) 0.37995(19) 0.0533(12) Uani 1 1 d . . . . .
H17A H 0.4178 0.4003 0.3504 0.080 Uiso 1 1 calc R U . . .
H17B H 0.4211 0.4223 0.4139 0.080 Uiso 1 1 calc R U . . .
H17C H 0.3410 0.3590 0.3873 0.080 Uiso 1 1 calc R U . . .
C10 C 0.2771(2) 0.64757(13) 0.31314(12) 0.0167(6) Uani 1 1 d . . . . .
C47 C 0.9536(3) 0.8657(2) 0.52106(19) 0.0583(13) Uani 1 1 d . . . . .
H47A H 1.0365 0.8738 0.5296 0.087 Uiso 1 1 calc R U . . .
H47B H 0.9173 0.9020 0.4955 0.087 Uiso 1 1 calc R U . . .
H47C H 0.9224 0.8673 0.5555 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3167(2) 0.52981(14) 0.34901(12) 0.0180(6) Uani 1 1 d . . . . .
C38 C 0.7970(2) 0.49130(15) 0.43830(13) 0.0223(6) Uani 1 1 d . . . . .
H38 H 0.8041 0.4663 0.4747 0.027 Uiso 1 1 calc R U . . .
C46 C 1.0038(3) 0.7106(2) 0.53487(19) 0.0605(13) Uani 1 1 d . . . . .
H46A H 1.0855 0.7224 0.5425 0.091 Uiso 1 1 calc R U . . .
H46B H 0.9746 0.7096 0.5699 0.091 Uiso 1 1 calc R U . . .
H46C H 0.9931 0.6645 0.5170 0.091 Uiso 1 1 calc R U . . .
C11 C 0.3924(2) 0.66340(13) 0.33084(12) 0.0149(5) Uani 1 1 d . . . . .
C8 C 0.1602(2) 0.82982(14) 0.30711(12) 0.0176(6) Uani 1 1 d . . . . .
H8 H 0.0806 0.8223 0.2948 0.021 Uiso 1 1 calc R U . . .
C44 C 0.7687(2) 0.76009(15) 0.47103(13) 0.0231(6) Uani 1 1 d . . . . .
H44A H 0.7338 0.7948 0.4930 0.028 Uiso 1 1 calc R U . . .
H44B H 0.7589 0.7139 0.4881 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4316(2) 0.54787(13) 0.36420(12) 0.0172(6) Uani 1 1 d . . . . .
H3 H 0.4835 0.5134 0.3820 0.021 Uiso 1 1 calc R U . . .
C7 C 0.1984(2) 0.89522(13) 0.32684(12) 0.0159(5) Uani 1 1 d . . . . .
C12 C 0.3519(2) 0.78694(13) 0.32401(12) 0.0148(5) Uani 1 1 d . . . . .
C9 C 0.2008(2) 0.70299(14) 0.27977(13) 0.0198(6) Uani 1 1 d . . . . .
C1 C 0.2401(2) 0.58019(14) 0.32320(12) 0.0190(6) Uani 1 1 d . . . . .
H1 H 0.1614 0.5685 0.3123 0.023 Uiso 1 1 calc R U . . .
C6 C 0.3162(2) 0.90525(13) 0.34447(12) 0.0165(6) Uani 1 1 d . . . . .
H6 H 0.3421 0.9505 0.3573 0.020 Uiso 1 1 calc R U . . .
C28 C 0.5996(2) 1.03160(15) 0.44118(13) 0.0246(7) Uani 1 1 d . . . . .
H28 H 0.5753 1.0532 0.4745 0.030 Uiso 1 1 calc R U . . .
C30 C 0.6071(2) 1.04832(14) 0.34003(13) 0.0223(6) Uani 1 1 d . . . . .
H30 H 0.5880 1.0808 0.3075 0.027 Uiso 1 1 calc R U . . .
C37 C 0.6971(2) 0.54414(14) 0.43245(12) 0.0194(6) Uani 1 1 d . . . . .
H37A H 0.7131 0.5794 0.4626 0.023 Uiso 1 1 calc R U . . .
H37B H 0.6258 0.5192 0.4361 0.023 Uiso 1 1 calc R U . . .
C42 C 0.8970(2) 0.56927(15) 0.38033(14) 0.0244(7) Uani 1 1 d . . . . .
H42 H 0.9687 0.5963 0.3791 0.029 Uiso 1 1 calc R U . . .
C40 C 0.7661(2) 0.47553(14) 0.33481(12) 0.0188(6) Uani 1 1 d . . . . .
H40 H 0.7527 0.4401 0.3041 0.023 Uiso 1 1 calc R U . . .
C20 C 0.1164(2) 0.95632(14) 0.33156(13) 0.0208(6) Uani 1 1 d . . . . .
C41 C 0.8771(2) 0.51557(14) 0.33267(13) 0.0234(6) Uani 1 1 d . . . . .
H41A H 0.8711 0.5399 0.2965 0.028 Uiso 1 1 calc R U . . .
H41B H 0.9422 0.4824 0.3366 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2744(2) 0.45632(14) 0.36165(13) 0.0219(6) Uani 1 1 d . . . . .
C26 C 0.5463(2) 0.97790(13) 0.32593(12) 0.0186(6) Uani 1 1 d . . . . .
H26A H 0.5734 0.9565 0.2937 0.022 Uiso 1 1 calc R U . . .
H26B H 0.4629 0.9859 0.3153 0.022 Uiso 1 1 calc R U . . .
C36 C 0.6654(2) 0.52727(13) 0.32756(12) 0.0178(6) Uani 1 1 d . . . . .
H36A H 0.5931 0.5011 0.3270 0.021 Uiso 1 1 calc R U . . .
H36B H 0.6599 0.5520 0.2915 0.021 Uiso 1 1 calc R U . . .
C35 C 0.7941(2) 0.61983(14) 0.37286(13) 0.0191(6) Uani 1 1 d . . . . .
H35A H 0.7876 0.6440 0.3365 0.023 Uiso 1 1 calc R U . . .
H35B H 0.8076 0.6559 0.4024 0.023 Uiso 1 1 calc R U . . .
C27 C 0.5391(2) 0.96060(14) 0.42876(12) 0.0202(6) Uani 1 1 d . . . . .
H27A H 0.4552 0.9674 0.4237 0.024 Uiso 1 1 calc R U . . .
H27B H 0.5623 0.9286 0.4608 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1543(3) 1.02299(16) 0.30466(17) 0.0407(10) Uani 1 1 d . . . . .
H21A H 0.1541 1.0143 0.2651 0.061 Uiso 1 1 calc R U . . .
H21B H 0.1012 1.0613 0.3085 0.061 Uiso 1 1 calc R U . . .
H21C H 0.2317 1.0359 0.3232 0.061 Uiso 1 1 calc R U . . .
C19 C 0.1991(3) 0.42522(16) 0.30965(14) 0.0331(8) Uani 1 1 d . . . . .
H19A H 0.2441 0.4208 0.2799 0.050 Uiso 1 1 calc R U . . .
H19B H 0.1717 0.3788 0.3185 0.050 Uiso 1 1 calc R U . . .
H19C H 0.1336 0.4562 0.2973 0.050 Uiso 1 1 calc R U . . .
C31 C 0.7365(2) 1.03608(15) 0.35291(14) 0.0256(7) Uani 1 1 d . . . . .
H31A H 0.7622 1.0155 0.3201 0.031 Uiso 1 1 calc R U . . .
H31B H 0.7767 1.0813 0.3617 0.031 Uiso 1 1 calc R U . . .
C32 C 0.7653(2) 0.98641(15) 0.40244(14) 0.0247(7) Uani 1 1 d . . . . .
H32 H 0.8496 0.9775 0.4104 0.030 Uiso 1 1 calc R U . . .
C22 C 0.1168(3) 0.97018(18) 0.39309(15) 0.0355(8) Uani 1 1 d . . . . .
H22A H 0.1950 0.9807 0.4120 0.053 Uiso 1 1 calc R U . . .
H22B H 0.0670 1.0102 0.3969 0.053 Uiso 1 1 calc R U . . .
H22C H 0.0887 0.9285 0.4099 0.053 Uiso 1 1 calc R U . . .
C43 C 0.9082(2) 0.53113(15) 0.43602(13) 0.0251(7) Uani 1 1 d . . . . .
H43A H 0.9234 0.5654 0.4669 0.030 Uiso 1 1 calc R U . . .
H43B H 0.9732 0.4978 0.4402 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2041(3) 0.46312(19) 0.40780(16) 0.0458(10) Uani 1 1 d . . . . .
H18A H 0.1410 0.4961 0.3962 0.069 Uiso 1 1 calc R U . . .
H18B H 0.1730 0.4171 0.4151 0.069 Uiso 1 1 calc R U . . .
H18C H 0.2531 0.4805 0.4417 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 N2 2.360(2) . ?
Th1 N1 2.368(2) . ?
Th1 C44 2.528(3) . ?
Th1 C48 2.549(3) . ?
Th1 O1 2.5641(17) . ?
Th1 O2 2.6921(19) . ?
Si2 C48 1.859(3) . ?
Si2 C49 1.867(3) . ?
Si2 C51 1.868(3) . ?
Si2 C50 1.881(3) . ?
Si1 C44 1.854(3) . ?
Si1 C46 1.856(4) . ?
Si1 C47 1.864(4) . ?
Si1 C45 1.873(4) . ?
O1 C11 1.416(3) . ?
O1 C12 1.420(3) . ?
O2 C52 1.442(3) . ?
O2 C55 1.444(3) . ?
N1 C5 1.401(3) . ?
N1 C24 1.493(3) . ?
N2 C4 1.403(3) . ?
N2 C34 1.496(3) . ?
C55 C54 1.498(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C29 C28 1.537(4) . ?
C29 C30 1.539(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C52 C53 1.490(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C39 C38 1.528(4) . ?
C39 C40 1.531(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C54 C53 1.512(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C4 C11 1.397(3) . ?
C4 C3 1.405(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C13 C12 1.378(3) . ?
C13 C8 1.403(3) . ?
C13 C9 1.526(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C24 C27 1.542(4) . ?
C24 C26 1.542(4) . ?
C24 C25 1.554(3) . ?
C33 C32 1.526(4) . ?
C33 C28 1.531(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C14 C9 1.548(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C34 C35 1.542(3) . ?
C34 C36 1.544(4) . ?
C34 C37 1.547(4) . ?
C23 C20 1.528(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C15 C9 1.537(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C25 C32 1.534(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C5 C6 1.405(3) . ?
C5 C12 1.414(3) . ?
C17 C16 1.525(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C10 C11 1.391(3) . ?
C10 C1 1.394(4) . ?
C10 C9 1.528(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C2 C3 1.391(3) . ?
C2 C1 1.393(4) . ?
C2 C16 1.538(4) . ?
C38 C43 1.533(4) . ?
C38 C37 1.543(3) . ?
C38 H38 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C8 C7 1.383(4) . ?
C8 H8 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C3 H3 0.9500 . ?
C7 C6 1.400(3) . ?
C7 C20 1.536(3) . ?
C1 H1 0.9500 . ?
C6 H6 0.9500 . ?
C28 C27 1.536(4) . ?
C28 H28 1.0000 . ?
C30 C31 1.529(4) . ?
C30 C26 1.533(4) . ?
C30 H30 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C42 C43 1.527(4) . ?
C42 C41 1.536(4) . ?
C42 C35 1.541(3) . ?
C42 H42 1.0000 . ?
C40 C41 1.531(4) . ?
C40 C36 1.536(3) . ?
C40 H40 1.0000 . ?
C20 C22 1.525(4) . ?
C20 C21 1.535(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C16 C18 1.525(4) . ?
C16 C19 1.534(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C31 C32 1.525(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N2 Th1 N1 129.87(7) . . ?
N2 Th1 C44 102.68(8) . . ?
N1 Th1 C44 112.06(9) . . ?
N2 Th1 C48 100.93(8) . . ?
N1 Th1 C48 98.44(8) . . ?
C44 Th1 C48 111.81(9) . . ?
N2 Th1 O1 65.61(6) . . ?
N1 Th1 O1 65.40(6) . . ?
C44 Th1 O1 146.39(8) . . ?
C48 Th1 O1 101.53(8) . . ?
N2 Th1 O2 77.61(7) . . ?
N1 Th1 O2 77.01(7) . . ?
C44 Th1 O2 76.13(8) . . ?
C48 Th1 O2 172.00(7) . . ?
O1 Th1 O2 70.64(6) . . ?
C48 Si2 C49 113.25(14) . . ?
C48 Si2 C51 107.86(14) . . ?
C49 Si2 C51 106.18(15) . . ?
C48 Si2 C50 113.14(14) . . ?
C49 Si2 C50 106.19(15) . . ?
C51 Si2 C50 109.99(14) . . ?
C44 Si1 C46 112.68(16) . . ?
C44 Si1 C47 111.03(15) . . ?
C46 Si1 C47 108.6(2) . . ?
C44 Si1 C45 111.50(16) . . ?
C46 Si1 C45 105.3(2) . . ?
C47 Si1 C45 107.5(2) . . ?
C11 O1 C12 115.82(18) . . ?
C11 O1 Th1 115.09(14) . . ?
C12 O1 Th1 116.77(14) . . ?
C52 O2 C55 104.4(2) . . ?
C52 O2 Th1 124.06(17) . . ?
C55 O2 Th1 130.51(17) . . ?
C5 N1 C24 118.8(2) . . ?
C5 N1 Th1 122.73(16) . . ?
C24 N1 Th1 118.38(15) . . ?
C4 N2 C34 118.4(2) . . ?
C4 N2 Th1 120.91(15) . . ?
C34 N2 Th1 120.69(15) . . ?
O2 C55 C54 104.9(3) . . ?
O2 C55 H55A 110.8 . . ?
C54 C55 H55A 110.8 . . ?
O2 C55 H55B 110.8 . . ?
C54 C55 H55B 110.8 . . ?
H55A C55 H55B 108.9 . . ?
C28 C29 C30 109.3(2) . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29B 109.8 . . ?
C30 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O2 C52 C53 104.8(3) . . ?
O2 C52 H52A 110.8 . . ?
C53 C52 H52A 110.8 . . ?
O2 C52 H52B 110.8 . . ?
C53 C52 H52B 110.8 . . ?
H52A C52 H52B 108.9 . . ?
Si2 C48 Th1 119.82(12) . . ?
Si2 C48 H48A 107.4 . . ?
Th1 C48 H48A 107.4 . . ?
Si2 C48 H48B 107.4 . . ?
Th1 C48 H48B 107.4 . . ?
H48A C48 H48B 106.9 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C39 C40 110.1(2) . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C55 C54 C53 105.1(3) . . ?
C55 C54 H54A 110.7 . . ?
C53 C54 H54A 110.7 . . ?
C55 C54 H54B 110.7 . . ?
C53 C54 H54B 110.7 . . ?
H54A C54 H54B 108.8 . . ?
C11 C4 N2 118.1(2) . . ?
C11 C4 C3 115.1(2) . . ?
N2 C4 C3 126.8(2) . . ?
C52 C53 C54 104.7(3) . . ?
C52 C53 H53A 110.8 . . ?
C54 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 . . ?
C54 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C12 C13 C8 118.0(2) . . ?
C12 C13 C9 118.7(2) . . ?
C8 C13 C9 123.2(2) . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N1 C24 C27 113.9(2) . . ?
N1 C24 C26 112.4(2) . . ?
C27 C24 C26 111.6(2) . . ?
N1 C24 C25 107.29(19) . . ?
C27 C24 C25 105.1(2) . . ?
C26 C24 C25 105.9(2) . . ?
C32 C33 C28 108.9(2) . . ?
C32 C33 H33A 109.9 . . ?
C28 C33 H33A 109.9 . . ?
C32 C33 H33B 109.9 . . ?
C28 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C34 C35 106.4(2) . . ?
N2 C34 C36 112.5(2) . . ?
C35 C34 C36 105.9(2) . . ?
N2 C34 C37 114.2(2) . . ?
C35 C34 C37 106.6(2) . . ?
C36 C34 C37 110.6(2) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C49 H49A 109.5 . . ?
Si2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C32 C25 C24 111.9(2) . . ?
C32 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C32 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N1 C5 C6 127.9(2) . . ?
N1 C5 C12 118.0(2) . . ?
C6 C5 C12 114.0(2) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C11 C10 C1 118.0(2) . . ?
C11 C10 C9 118.1(2) . . ?
C1 C10 C9 123.7(2) . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 C16 120.8(2) . . ?
C1 C2 C16 120.5(2) . . ?
C39 C38 C43 109.5(2) . . ?
C39 C38 C37 109.8(2) . . ?
C43 C38 C37 109.1(2) . . ?
C39 C38 H38 109.5 . . ?
C43 C38 H38 109.5 . . ?
C37 C38 H38 109.5 . . ?
Si1 C46 H46A 109.5 . . ?
Si1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Si1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C10 C11 C4 124.0(2) . . ?
C10 C11 O1 120.3(2) . . ?
C4 C11 O1 115.7(2) . . ?
C7 C8 C13 121.0(2) . . ?
C7 C8 H8 119.5 . . ?
C13 C8 H8 119.5 . . ?
Si1 C44 Th1 129.62(15) . . ?
Si1 C44 H44A 104.9 . . ?
Th1 C44 H44A 104.9 . . ?
Si1 C44 H44B 104.9 . . ?
Th1 C44 H44B 104.9 . . ?
H44A C44 H44B 105.8 . . ?
C2 C3 C4 123.2(2) . . ?
C2 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C8 C7 C6 118.5(2) . . ?
C8 C7 C20 122.5(2) . . ?
C6 C7 C20 119.0(2) . . ?
C13 C12 C5 124.7(2) . . ?
C13 C12 O1 120.5(2) . . ?
C5 C12 O1 114.9(2) . . ?
C13 C9 C10 107.7(2) . . ?
C13 C9 C15 111.8(2) . . ?
C10 C9 C15 111.9(2) . . ?
C13 C9 C14 107.9(2) . . ?
C10 C9 C14 108.5(2) . . ?
C15 C9 C14 109.0(3) . . ?
C2 C1 C10 120.9(2) . . ?
C2 C1 H1 119.6 . . ?
C10 C1 H1 119.6 . . ?
C7 C6 C5 123.8(2) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C33 C28 C27 109.2(2) . . ?
C33 C28 C29 109.8(2) . . ?
C27 C28 C29 110.0(2) . . ?
C33 C28 H28 109.3 . . ?
C27 C28 H28 109.3 . . ?
C29 C28 H28 109.3 . . ?
C31 C30 C26 109.1(2) . . ?
C31 C30 C29 109.7(3) . . ?
C26 C30 C29 109.5(2) . . ?
C31 C30 H30 109.5 . . ?
C26 C30 H30 109.5 . . ?
C29 C30 H30 109.5 . . ?
C38 C37 C34 110.6(2) . . ?
C38 C37 H37A 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C43 C42 C41 109.6(2) . . ?
C43 C42 C35 110.0(2) . . ?
C41 C42 C35 108.5(2) . . ?
C43 C42 H42 109.6 . . ?
C41 C42 H42 109.6 . . ?
C35 C42 H42 109.6 . . ?
C39 C40 C41 110.2(2) . . ?
C39 C40 C36 109.1(2) . . ?
C41 C40 C36 109.5(2) . . ?
C39 C40 H40 109.4 . . ?
C41 C40 H40 109.4 . . ?
C36 C40 H40 109.4 . . ?
C22 C20 C23 108.8(2) . . ?
C22 C20 C21 109.3(3) . . ?
C23 C20 C21 107.4(3) . . ?
C22 C20 C7 108.4(2) . . ?
C23 C20 C7 112.0(2) . . ?
C21 C20 C7 110.9(2) . . ?
C40 C41 C42 108.8(2) . . ?
C40 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
C40 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C18 C16 C17 109.2(3) . . ?
C18 C16 C19 109.3(3) . . ?
C17 C16 C19 107.1(3) . . ?
C18 C16 C2 108.3(2) . . ?
C17 C16 C2 112.6(2) . . ?
C19 C16 C2 110.4(2) . . ?
C30 C26 C24 111.2(2) . . ?
C30 C26 H26A 109.4 . . ?
C24 C26 H26A 109.4 . . ?
C30 C26 H26B 109.4 . . ?
C24 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C40 C36 C34 111.0(2) . . ?
C40 C36 H36A 109.4 . . ?
C34 C36 H36A 109.4 . . ?
C40 C36 H36B 109.4 . . ?
C34 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C42 C35 C34 112.2(2) . . ?
C42 C35 H35A 109.2 . . ?
C34 C35 H35A 109.2 . . ?
C42 C35 H35B 109.2 . . ?
C34 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C28 C27 C24 110.9(2) . . ?
C28 C27 H27A 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C32 C31 C30 109.3(2) . . ?
C32 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C31 C32 C33 109.3(2) . . ?
C31 C32 C25 109.6(3) . . ?
C33 C32 C25 109.7(2) . . ?
C31 C32 H32 109.4 . . ?
C33 C32 H32 109.4 . . ?
C25 C32 H32 109.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C42 C43 C38 109.4(2) . . ?
C42 C43 H43A 109.8 . . ?
C38 C43 H43A 109.8 . . ?
C42 C43 H43B 109.8 . . ?
C38 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C52 O2 C55 C54 -38.1(4) . . . . ?
Th1 O2 C55 C54 153.2(3) . . . . ?
C55 O2 C52 C53 39.9(4) . . . . ?
Th1 O2 C52 C53 -150.4(3) . . . . ?
C49 Si2 C48 Th1 -50.82(19) . . . . ?
C51 Si2 C48 Th1 66.38(17) . . . . ?
C50 Si2 C48 Th1 -171.73(13) . . . . ?
O2 C55 C54 C53 21.4(5) . . . . ?
C34 N2 C4 C11 -161.1(3) . . . . ?
Th1 N2 C4 C11 20.4(3) . . . . ?
C34 N2 C4 C3 20.2(4) . . . . ?
Th1 N2 C4 C3 -158.3(2) . . . . ?
O2 C52 C53 C54 -25.7(5) . . . . ?
C55 C54 C53 C52 2.5(6) . . . . ?
C5 N1 C24 C27 69.3(3) . . . . ?
Th1 N1 C24 C27 -107.0(2) . . . . ?
C5 N1 C24 C26 -58.8(3) . . . . ?
Th1 N1 C24 C26 124.86(19) . . . . ?
C5 N1 C24 C25 -174.7(2) . . . . ?
Th1 N1 C24 C25 8.9(3) . . . . ?
C4 N2 C34 C35 165.3(2) . . . . ?
Th1 N2 C34 C35 -16.1(3) . . . . ?
C4 N2 C34 C36 49.8(3) . . . . ?
Th1 N2 C34 C36 -131.61(19) . . . . ?
C4 N2 C34 C37 -77.4(3) . . . . ?
Th1 N2 C34 C37 101.2(2) . . . . ?
N1 C24 C25 C32 178.8(2) . . . . ?
C27 C24 C25 C32 -59.6(3) . . . . ?
C26 C24 C25 C32 58.7(3) . . . . ?
C24 N1 C5 C6 -10.1(4) . . . . ?
Th1 N1 C5 C6 166.1(2) . . . . ?
C24 N1 C5 C12 171.0(2) . . . . ?
Th1 N1 C5 C12 -12.9(4) . . . . ?
C40 C39 C38 C43 -58.7(3) . . . . ?
C40 C39 C38 C37 61.0(3) . . . . ?
C1 C10 C11 C4 4.7(4) . . . . ?
C9 C10 C11 C4 -170.5(3) . . . . ?
C1 C10 C11 O1 -176.2(2) . . . . ?
C9 C10 C11 O1 8.7(4) . . . . ?
N2 C4 C11 C10 175.8(3) . . . . ?
C3 C4 C11 C10 -5.3(4) . . . . ?
N2 C4 C11 O1 -3.4(4) . . . . ?
C3 C4 C11 O1 175.5(2) . . . . ?
C12 O1 C11 C10 26.8(4) . . . . ?
Th1 O1 C11 C10 168.0(2) . . . . ?
C12 O1 C11 C4 -154.0(2) . . . . ?
Th1 O1 C11 C4 -12.8(3) . . . . ?
C12 C13 C8 C7 1.0(4) . . . . ?
C9 C13 C8 C7 -175.4(3) . . . . ?
C46 Si1 C44 Th1 -129.9(2) . . . . ?
C47 Si1 C44 Th1 108.1(2) . . . . ?
C45 Si1 C44 Th1 -11.7(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C16 C2 C3 C4 -178.9(3) . . . . ?
C11 C4 C3 C2 3.1(4) . . . . ?
N2 C4 C3 C2 -178.2(3) . . . . ?
C13 C8 C7 C6 0.4(4) . . . . ?
C13 C8 C7 C20 -177.9(3) . . . . ?
C8 C13 C12 C5 -1.6(4) . . . . ?
C9 C13 C12 C5 174.9(3) . . . . ?
C8 C13 C12 O1 177.8(2) . . . . ?
C9 C13 C12 O1 -5.7(4) . . . . ?
N1 C5 C12 C13 179.9(3) . . . . ?
C6 C5 C12 C13 0.8(4) . . . . ?
N1 C5 C12 O1 0.5(4) . . . . ?
C6 C5 C12 O1 -178.6(2) . . . . ?
C11 O1 C12 C13 -28.4(4) . . . . ?
Th1 O1 C12 C13 -169.0(2) . . . . ?
C11 O1 C12 C5 151.0(2) . . . . ?
Th1 O1 C12 C5 10.5(3) . . . . ?
C12 C13 C9 C10 37.6(3) . . . . ?
C8 C13 C9 C10 -146.1(3) . . . . ?
C12 C13 C9 C15 160.9(3) . . . . ?
C8 C13 C9 C15 -22.8(4) . . . . ?
C12 C13 C9 C14 -79.3(3) . . . . ?
C8 C13 C9 C14 97.0(3) . . . . ?
C11 C10 C9 C13 -38.9(3) . . . . ?
C1 C10 C9 C13 146.2(3) . . . . ?
C11 C10 C9 C15 -162.1(3) . . . . ?
C1 C10 C9 C15 23.0(4) . . . . ?
C11 C10 C9 C14 77.6(3) . . . . ?
C1 C10 C9 C14 -97.3(3) . . . . ?
C3 C2 C1 C10 -0.5(4) . . . . ?
C16 C2 C1 C10 178.0(3) . . . . ?
C11 C10 C1 C2 -1.5(4) . . . . ?
C9 C10 C1 C2 173.4(3) . . . . ?
C8 C7 C6 C5 -1.3(4) . . . . ?
C20 C7 C6 C5 177.1(3) . . . . ?
N1 C5 C6 C7 -178.3(3) . . . . ?
C12 C5 C6 C7 0.7(4) . . . . ?
C32 C33 C28 C27 60.1(3) . . . . ?
C32 C33 C28 C29 -60.5(3) . . . . ?
C30 C29 C28 C33 58.9(3) . . . . ?
C30 C29 C28 C27 -61.2(3) . . . . ?
C28 C29 C30 C31 -58.5(3) . . . . ?
C28 C29 C30 C26 61.2(3) . . . . ?
C39 C38 C37 C34 -57.4(3) . . . . ?
C43 C38 C37 C34 62.5(3) . . . . ?
N2 C34 C37 C38 -177.1(2) . . . . ?
C35 C34 C37 C38 -60.0(3) . . . . ?
C36 C34 C37 C38 54.7(3) . . . . ?
C38 C39 C40 C41 58.9(3) . . . . ?
C38 C39 C40 C36 -61.3(3) . . . . ?
C8 C7 C20 C22 109.9(3) . . . . ?
C6 C7 C20 C22 -68.4(3) . . . . ?
C8 C7 C20 C23 -10.2(4) . . . . ?
C6 C7 C20 C23 171.5(3) . . . . ?
C8 C7 C20 C21 -130.2(3) . . . . ?
C6 C7 C20 C21 51.5(4) . . . . ?
C39 C40 C41 C42 -59.3(3) . . . . ?
C36 C40 C41 C42 60.7(3) . . . . ?
C43 C42 C41 C40 60.6(3) . . . . ?
C35 C42 C41 C40 -59.6(3) . . . . ?
C3 C2 C16 C18 108.8(3) . . . . ?
C1 C2 C16 C18 -69.7(4) . . . . ?
C3 C2 C16 C17 -12.0(4) . . . . ?
C1 C2 C16 C17 169.5(3) . . . . ?
C3 C2 C16 C19 -131.6(3) . . . . ?
C1 C2 C16 C19 49.9(4) . . . . ?
C31 C30 C26 C24 62.5(3) . . . . ?
C29 C30 C26 C24 -57.6(3) . . . . ?
N1 C24 C26 C30 -176.7(2) . . . . ?
C27 C24 C26 C30 53.9(3) . . . . ?
C25 C24 C26 C30 -59.9(3) . . . . ?
C39 C40 C36 C34 58.6(3) . . . . ?
C41 C40 C36 C34 -62.1(3) . . . . ?
N2 C34 C36 C40 175.3(2) . . . . ?
C35 C34 C36 C40 59.5(3) . . . . ?
C37 C34 C36 C40 -55.7(3) . . . . ?
C43 C42 C35 C34 -58.5(3) . . . . ?
C41 C42 C35 C34 61.3(3) . . . . ?
N2 C34 C35 C42 -179.6(2) . . . . ?
C36 C34 C35 C42 -59.8(3) . . . . ?
C37 C34 C35 C42 58.1(3) . . . . ?
C33 C28 C27 C24 -63.3(3) . . . . ?
C29 C28 C27 C24 57.2(3) . . . . ?
N1 C24 C27 C28 178.0(2) . . . . ?
C26 C24 C27 C28 -53.5(3) . . . . ?
C25 C24 C27 C28 60.8(3) . . . . ?
C26 C30 C31 C32 -60.1(3) . . . . ?
C29 C30 C31 C32 59.9(3) . . . . ?
C30 C31 C32 C33 -61.5(3) . . . . ?
C30 C31 C32 C25 58.8(3) . . . . ?
C28 C33 C32 C31 61.7(3) . . . . ?
C28 C33 C32 C25 -58.6(3) . . . . ?
C24 C25 C32 C31 -59.7(3) . . . . ?
C24 C25 C32 C33 60.4(3) . . . . ?
C41 C42 C43 C38 -61.2(3) . . . . ?
C35 C42 C43 C38 58.0(3) . . . . ?
C39 C38 C43 C42 59.9(3) . . . . ?
C37 C38 C43 C42 -60.2(3) . . . . ?

_refine_diff_density_max         1.306
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_TD2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1821114'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H84 N2 O Si2 Th, 2(C7 H8)'
_chemical_formula_sum            'C69 H100 N2 O Si2 Th'
_chemical_formula_weight         1261.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   11.7100(12)
_cell_length_b                   11.8425(12)
_cell_length_c                   23.928(3)
_cell_angle_alpha                82.182(2)
_cell_angle_beta                 76.962(2)
_cell_angle_gamma                78.177(2)
_cell_volume                     3150.0(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9688
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.51

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             1308
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.447
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6466
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_process_details   SADABS-2012/1
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85255
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.877
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12862
_reflns_number_gt                12190
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+56.7703P] 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         12862
_refine_ls_number_parameters     658
_refine_ls_number_restraints     601
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1457
_refine_ls_wR_factor_gt          0.1445
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.259
_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 0.23585(2) 0.63820(2) 0.74019(2) 0.00912(8) Uani 1 1 d . U . . .
Si1 Si -0.08070(18) 0.51568(19) 0.81998(9) 0.0174(4) Uani 1 1 d . U . . .
Si2 Si 0.59496(18) 0.50401(19) 0.67176(9) 0.0172(4) Uani 1 1 d . U . . .
O1 O 0.2679(4) 0.4224(4) 0.7502(2) 0.0111(9) Uani 1 1 d . U . . .
N1 N 0.2256(5) 0.5542(5) 0.6572(2) 0.0115(11) Uani 1 1 d . U . . .
N2 N 0.2748(5) 0.5484(5) 0.8308(2) 0.0094(11) Uani 1 1 d . U . . .
C1 C 0.3197(7) 0.1903(6) 0.6546(3) 0.0138(13) Uani 1 1 d . U . . .
H1 H 0.3375 0.1082 0.6555 0.017 Uiso 1 1 calc R U . . .
C2 C 0.3126(7) 0.2563(6) 0.6027(3) 0.0141(13) Uani 1 1 d . U . . .
C3 C 0.2819(6) 0.3761(6) 0.6025(3) 0.0124(13) Uani 1 1 d . U . . .
H3 H 0.2748 0.4208 0.5669 0.015 Uiso 1 1 calc R U . . .
C4 C 0.2608(6) 0.4343(6) 0.6520(3) 0.0108(12) Uani 1 1 d . U . . .
C5 C 0.2776(6) 0.4298(6) 0.8466(3) 0.0099(12) Uani 1 1 d . U . . .
C6 C 0.2786(6) 0.3704(6) 0.9015(3) 0.0111(13) Uani 1 1 d . U . . .
H6 H 0.2800 0.4132 0.9321 0.013 Uiso 1 1 calc R U . . .
C7 C 0.2776(6) 0.2528(6) 0.9134(3) 0.0125(13) Uani 1 1 d . U . . .
C8 C 0.2823(7) 0.1889(6) 0.8686(3) 0.0147(14) Uani 1 1 d . U . . .
H8 H 0.2839 0.1078 0.8761 0.018 Uiso 1 1 calc R U . . .
C9 C 0.3026(6) 0.1665(6) 0.7627(3) 0.0126(13) Uani 1 1 d . U . . .
C10 C 0.3011(6) 0.2425(6) 0.7059(3) 0.0123(13) Uani 1 1 d . U . . .
C11 C 0.2783(6) 0.3614(6) 0.7024(3) 0.0099(12) Uani 1 1 d . U . . .
C12 C 0.2776(6) 0.3596(6) 0.8034(3) 0.0100(12) Uani 1 1 d . U . . .
C13 C 0.2848(6) 0.2410(6) 0.8119(3) 0.0120(13) Uani 1 1 d . U . . .
C14 C 0.2056(7) 0.0933(6) 0.7732(3) 0.0183(15) Uani 1 1 d . U . . .
H14A H 0.2198 0.0447 0.7413 0.027 Uiso 1 1 calc R U . . .
H14B H 0.1277 0.1442 0.7754 0.027 Uiso 1 1 calc R U . . .
H14C H 0.2070 0.0438 0.8094 0.027 Uiso 1 1 calc R U . . .
C15 C 0.4270(7) 0.0849(6) 0.7580(3) 0.0159(14) Uani 1 1 d . U . . .
H15A H 0.4898 0.1318 0.7498 0.024 Uiso 1 1 calc R U . . .
H15B H 0.4390 0.0354 0.7267 0.024 Uiso 1 1 calc R U . . .
H15C H 0.4301 0.0363 0.7944 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3419(7) 0.2012(7) 0.5457(3) 0.0192(15) Uani 1 1 d . U . . .
C17 C 0.2520(10) 0.2561(9) 0.5084(4) 0.037(2) Uani 1 1 d . U . . .
H17A H 0.1719 0.2463 0.5292 0.055 Uiso 1 1 calc R U . . .
H17B H 0.2716 0.2185 0.4725 0.055 Uiso 1 1 calc R U . . .
H17C H 0.2547 0.3389 0.4994 0.055 Uiso 1 1 calc R U . . .
C18 C 0.4646(8) 0.2232(8) 0.5129(4) 0.0309(19) Uani 1 1 d . U . . .
H18A H 0.4638 0.3068 0.5062 0.046 Uiso 1 1 calc R U . . .
H18B H 0.4840 0.1899 0.4758 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5247 0.1869 0.5356 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3460(10) 0.0716(8) 0.5536(4) 0.033(2) Uani 1 1 d . U . . .
H19A H 0.4099 0.0342 0.5739 0.049 Uiso 1 1 calc R U . . .
H19B H 0.3613 0.0419 0.5158 0.049 Uiso 1 1 calc R U . . .
H19C H 0.2695 0.0548 0.5763 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2686(7) 0.1938(6) 0.9753(3) 0.0159(14) Uani 1 1 d . U . . .
C21 C 0.1472(8) 0.1528(8) 0.9935(4) 0.0273(18) Uani 1 1 d . U . . .
H21A H 0.0827 0.2196 0.9913 0.041 Uiso 1 1 calc R U . . .
H21B H 0.1383 0.1161 1.0331 0.041 Uiso 1 1 calc R U . . .
H21C H 0.1436 0.0968 0.9676 0.041 Uiso 1 1 calc R U . . .
C22 C 0.3687(8) 0.0884(7) 0.9778(4) 0.0254(17) Uani 1 1 d . U . . .
H22A H 0.3654 0.0346 0.9507 0.038 Uiso 1 1 calc R U . . .
H22B H 0.3590 0.0493 1.0169 0.038 Uiso 1 1 calc R U . . .
H22C H 0.4459 0.1139 0.9673 0.038 Uiso 1 1 calc R U . . .
C23 C 0.2745(10) 0.2751(8) 1.0183(4) 0.030(2) Uani 1 1 d . U . . .
H23A H 0.3492 0.3052 1.0063 0.046 Uiso 1 1 calc R U . . .
H23B H 0.2712 0.2328 1.0566 0.046 Uiso 1 1 calc R U . . .
H23C H 0.2069 0.3398 1.0196 0.046 Uiso 1 1 calc R U . . .
C24 C 0.3002(6) 0.6170(6) 0.8734(3) 0.0112(13) Uani 1 1 d . U . . .
C25 C 0.3104(7) 0.7397(6) 0.8439(3) 0.0151(14) Uani 1 1 d . U . . .
H25A H 0.3751 0.7340 0.8092 0.018 Uiso 1 1 calc R U . . .
H25B H 0.2350 0.7755 0.8314 0.018 Uiso 1 1 calc R U . . .
C26 C 0.4223(6) 0.5678(6) 0.8895(3) 0.0142(14) Uani 1 1 d . U . . .
H26A H 0.4225 0.4878 0.9081 0.017 Uiso 1 1 calc R U . . .
H26B H 0.4853 0.5647 0.8540 0.017 Uiso 1 1 calc R U . . .
C27 C 0.1984(7) 0.6347(6) 0.9273(3) 0.0139(13) Uani 1 1 d . U . . .
H27A H 0.1235 0.6742 0.9152 0.017 Uiso 1 1 calc R U . . .
H27B H 0.1856 0.5584 0.9477 0.017 Uiso 1 1 calc R U . . .
C28 C 0.2381(7) 0.8288(7) 0.9381(3) 0.0191(15) Uani 1 1 d . U . . .
H28A H 0.1611 0.8660 0.9276 0.023 Uiso 1 1 calc R U . . .
H28B H 0.2567 0.8774 0.9642 0.023 Uiso 1 1 calc R U . . .
C29 C 0.2297(7) 0.7076(6) 0.9682(3) 0.0160(14) Uani 1 1 d . U . . .
H29 H 0.1654 0.7138 1.0037 0.019 Uiso 1 1 calc R U . . .
C30 C 0.3481(7) 0.6491(7) 0.9851(3) 0.0202(15) Uani 1 1 d . U . . .
H30A H 0.3421 0.5699 1.0035 0.024 Uiso 1 1 calc R U . . .
H30B H 0.3662 0.6937 1.0131 0.024 Uiso 1 1 calc R U . . .
C31 C 0.4490(7) 0.6433(6) 0.9306(3) 0.0160(14) Uani 1 1 d . U . . .
H31 H 0.5266 0.6076 0.9419 0.019 Uiso 1 1 calc R U . . .
C32 C 0.4567(7) 0.7646(7) 0.9008(3) 0.0193(15) Uani 1 1 d . U . . .
H32A H 0.5211 0.7604 0.8659 0.023 Uiso 1 1 calc R U . . .
H32B H 0.4747 0.8133 0.9271 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3362(7) 0.8179(6) 0.8841(3) 0.0171(14) Uani 1 1 d . U . . .
H33 H 0.3409 0.8965 0.8633 0.020 Uiso 1 1 calc R U . . .
C34 C 0.1768(6) 0.6268(6) 0.6091(3) 0.0126(13) Uani 1 1 d . U . . .
C35 C 0.0717(7) 0.5830(7) 0.5956(3) 0.0163(14) Uani 1 1 d . U . . .
H35A H 0.0092 0.5783 0.6310 0.020 Uiso 1 1 calc R U . . .
H35B H 0.0995 0.5042 0.5827 0.020 Uiso 1 1 calc R U . . .
C36 C 0.2721(7) 0.6457(6) 0.5540(3) 0.0140(14) Uani 1 1 d . U . . .
H36A H 0.3345 0.6805 0.5635 0.017 Uiso 1 1 calc R U . . .
H36B H 0.3102 0.5701 0.5391 0.017 Uiso 1 1 calc R U . . .
C37 C 0.1241(7) 0.7482(6) 0.6296(3) 0.0155(14) Uani 1 1 d . U . . .
H37A H 0.0618 0.7411 0.6649 0.019 Uiso 1 1 calc R U . . .
H37B H 0.1878 0.7804 0.6396 0.019 Uiso 1 1 calc R U . . .
C38 C 0.2154(7) 0.7260(7) 0.5074(3) 0.0169(14) Uani 1 1 d . U . . .
H38 H 0.2779 0.7338 0.4716 0.020 Uiso 1 1 calc R U . . .
C39 C 0.1161(7) 0.6741(7) 0.4937(3) 0.0216(16) Uani 1 1 d . U . . .
H39A H 0.1492 0.5964 0.4802 0.026 Uiso 1 1 calc R U . . .
H39B H 0.0818 0.7241 0.4627 0.026 Uiso 1 1 calc R U . . .
C40 C 0.0186(7) 0.6646(7) 0.5482(3) 0.0207(15) Uani 1 1 d . U . . .
H40 H -0.0472 0.6328 0.5391 0.025 Uiso 1 1 calc R U . . .
C41 C -0.0310(8) 0.7845(7) 0.5697(4) 0.0239(16) Uani 1 1 d . U . . .
H41A H -0.0660 0.8373 0.5397 0.029 Uiso 1 1 calc R U . . .
H41B H -0.0945 0.7786 0.6046 0.029 Uiso 1 1 calc R U . . .
C42 C 0.0696(7) 0.8329(7) 0.5837(3) 0.0187(15) Uani 1 1 d . U . . .
H42 H 0.0372 0.9101 0.5989 0.022 Uiso 1 1 calc R U . . .
C43 C 0.1648(8) 0.8459(7) 0.5291(3) 0.0207(15) Uani 1 1 d . U . . .
H43A H 0.2293 0.8792 0.5375 0.025 Uiso 1 1 calc R U . . .
H43B H 0.1295 0.8987 0.4992 0.025 Uiso 1 1 calc R U . . .
C44 C 0.0611(7) 0.8236(7) 0.7741(3) 0.0181(15) Uani 1 1 d . U . . .
H44A H 0.0873 0.8273 0.7335 0.022 Uiso 1 1 calc R U . . .
H44B H 0.0687 0.8840 0.7947 0.022 Uiso 1 1 calc R U . . .
C45 C 0.0114(6) 0.7296(6) 0.8037(3) 0.0157(14) Uani 1 1 d . U . . .
H45 H -0.0132 0.7304 0.8443 0.019 Uiso 1 1 calc R U . . .
C46 C -0.0060(7) 0.6348(7) 0.7803(3) 0.0165(14) Uani 1 1 d . U . . .
H46 H 0.0232 0.6308 0.7401 0.020 Uiso 1 1 calc R U . . .
C47 C -0.2463(7) 0.5653(8) 0.8330(4) 0.0268(18) Uani 1 1 d . U . . .
H47A H -0.2684 0.6322 0.8558 0.040 Uiso 1 1 calc R U . . .
H47B H -0.2858 0.5022 0.8541 0.040 Uiso 1 1 calc R U . . .
H47C H -0.2713 0.5874 0.7960 0.040 Uiso 1 1 calc R U . . .
C48 C -0.0388(8) 0.4717(8) 0.8917(4) 0.0274(18) Uani 1 1 d . U . . .
H48A H 0.0385 0.4192 0.8868 0.041 Uiso 1 1 calc R U . . .
H48B H -0.0995 0.4321 0.9171 0.041 Uiso 1 1 calc R U . . .
H48C H -0.0333 0.5407 0.9087 0.041 Uiso 1 1 calc R U . . .
C49 C -0.0404(8) 0.3919(7) 0.7745(4) 0.0272(18) Uani 1 1 d . U . . .
H49A H -0.0573 0.4191 0.7362 0.041 Uiso 1 1 calc R U . . .
H49B H -0.0873 0.3320 0.7925 0.041 Uiso 1 1 calc R U . . .
H49C H 0.0447 0.3595 0.7710 0.041 Uiso 1 1 calc R U . . .
C50 C 0.3525(7) 0.8187(6) 0.6908(3) 0.0182(15) Uani 1 1 d . U . . .
H50A H 0.3270 0.8234 0.7312 0.022 Uiso 1 1 calc R U . . .
H50B H 0.3237 0.8801 0.6647 0.022 Uiso 1 1 calc R U . . .
C51 C 0.4317(6) 0.7226(6) 0.6701(3) 0.0154(14) Uani 1 1 d . U . . .
H51 H 0.4542 0.7225 0.6293 0.018 Uiso 1 1 calc R U . . .
C52 C 0.4822(7) 0.6256(7) 0.7024(3) 0.0166(14) Uani 1 1 d . U . . .
H52 H 0.4567 0.6218 0.7431 0.020 Uiso 1 1 calc R U . . .
C53 C 0.7464(7) 0.5428(8) 0.6555(4) 0.0260(18) Uani 1 1 d . U . . .
H53A H 0.7485 0.6105 0.6270 0.039 Uiso 1 1 calc R U . . .
H53B H 0.8056 0.4773 0.6401 0.039 Uiso 1 1 calc R U . . .
H53C H 0.7647 0.5609 0.6909 0.039 Uiso 1 1 calc R U . . .
C54 C 0.5657(8) 0.4711(9) 0.6027(4) 0.0300(19) Uani 1 1 d . U . . .
H54A H 0.4931 0.4376 0.6106 0.045 Uiso 1 1 calc R U . . .
H54B H 0.6332 0.4157 0.5842 0.045 Uiso 1 1 calc R U . . .
H54C H 0.5553 0.5427 0.5770 0.045 Uiso 1 1 calc R U . . .
C55 C 0.5928(9) 0.3755(8) 0.7257(5) 0.036(2) Uani 1 1 d . U . . .
H55A H 0.6054 0.3957 0.7620 0.054 Uiso 1 1 calc R U . . .
H55B H 0.6563 0.3122 0.7113 0.054 Uiso 1 1 calc R U . . .
H55C H 0.5155 0.3509 0.7323 0.054 Uiso 1 1 calc R U . . .
C56 C 0.2088(9) 0.9782(9) 1.1375(4) 0.036(2) Uani 1 1 d . U . . .
H56 H 0.1606 1.0529 1.1408 0.043 Uiso 1 1 calc R U . . .
C57 C 0.3230(10) 0.9552(10) 1.1510(4) 0.040(2) Uani 1 1 d . U . . .
H57 H 0.3519 1.0147 1.1636 0.048 Uiso 1 1 calc R U . . .
C58 C 0.3918(10) 0.8486(10) 1.1462(5) 0.042(2) Uani 1 1 d . U . . .
H58 H 0.4687 0.8340 1.1553 0.051 Uiso 1 1 calc R U . . .
C59 C 0.3518(9) 0.7620(10) 1.1284(4) 0.040(2) Uani 1 1 d . U . . .
H59 H 0.4007 0.6876 1.1253 0.048 Uiso 1 1 calc R U . . .
C60 C 0.2409(9) 0.7823(9) 1.1150(4) 0.0314(19) Uani 1 1 d . U . . .
H60 H 0.2140 0.7214 1.1025 0.038 Uiso 1 1 calc R U . . .
C61 C 0.1675(8) 0.8902(9) 1.1193(4) 0.0307(18) Uani 1 1 d . U . . .
C62 C 0.0486(9) 0.9108(10) 1.1023(4) 0.038(2) Uani 1 1 d . U . . .
H62A H 0.0596 0.9255 1.0603 0.057 Uiso 1 1 calc R U . . .
H62B H -0.0028 0.9780 1.1202 0.057 Uiso 1 1 calc R U . . .
H62C H 0.0113 0.8423 1.1153 0.057 Uiso 1 1 calc R U . . .
C63 C -0.239(2) 1.078(2) 0.6401(10) 0.121(8) Uiso 1 1 d . . . . .
H63 H -0.2225 1.1493 0.6197 0.145 Uiso 1 1 calc R U . . .
C64 C -0.3151(15) 1.0123(14) 0.6248(7) 0.076(4) Uiso 1 1 d . . . . .
H64 H -0.3497 1.0436 0.5925 0.092 Uiso 1 1 calc R U . . .
C65 C -0.3432(17) 0.9105(16) 0.6516(8) 0.089(5) Uiso 1 1 d . . . . .
H65 H -0.3928 0.8721 0.6373 0.107 Uiso 1 1 calc R U . . .
C66 C -0.2999(16) 0.8647(16) 0.6988(8) 0.083(5) Uiso 1 1 d . . . . .
H66 H -0.3220 0.7971 0.7213 0.100 Uiso 1 1 calc R U . . .
C67 C -0.2146(16) 0.9281(15) 0.7128(8) 0.084(5) Uiso 1 1 d . . . . .
H67 H -0.1732 0.8956 0.7428 0.101 Uiso 1 1 calc R U . . .
C68 C -0.1941(14) 1.0318(13) 0.6838(7) 0.066(4) Uiso 1 1 d D . . . .
C69 C -0.113(2) 1.114(2) 0.6902(14) 0.187(13) Uiso 1 1 d D . . . .
H69A H -0.1347 1.1377 0.7294 0.281 Uiso 1 1 calc R U . . .
H69B H -0.1226 1.1826 0.6626 0.281 Uiso 1 1 calc R U . . .
H69C H -0.0297 1.0741 0.6827 0.281 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 2.375(6) . ?
Th1 N2 2.379(6) . ?
Th1 O1 2.492(5) . ?
Si1 C46 1.850(8) . ?
Si1 C49 1.864(9) . ?
Si1 C48 1.867(9) . ?
Si1 C47 1.874(8) . ?
Si2 C52 1.851(8) . ?
Si2 C55 1.857(9) . ?
Si2 C53 1.866(8) . ?
Si2 C54 1.867(9) . ?
O1 C12 1.400(8) . ?
O1 C11 1.406(8) . ?
N1 C4 1.410(9) . ?
N1 C34 1.489(9) . ?
N2 C5 1.399(9) . ?
N2 C24 1.499(9) . ?
C1 C2 1.385(10) . ?
C1 C10 1.403(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(10) . ?
C2 C16 1.531(10) . ?
C3 C4 1.400(10) . ?
C3 H3 0.9500 . ?
C4 C11 1.413(9) . ?
C5 C6 1.404(9) . ?
C5 C12 1.412(9) . ?
C6 C7 1.386(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(10) . ?
C7 C20 1.539(10) . ?
C8 C13 1.407(10) . ?
C8 H8 0.9500 . ?
C9 C13 1.519(9) . ?
C9 C14 1.523(10) . ?
C9 C10 1.525(9) . ?
C9 C15 1.564(10) . ?
C10 C11 1.373(10) . ?
C12 C13 1.380(10) . ?
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 C19 1.512(11) . ?
C16 C17 1.521(12) . ?
C16 C18 1.528(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.523(11) . ?
C20 C22 1.532(11) . ?
C20 C21 1.546(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.542(10) . ?
C24 C25 1.542(9) . ?
C24 C27 1.551(10) . ?
C25 C33 1.537(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C31 1.537(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C29 1.536(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.524(11) . ?
C28 C29 1.527(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(11) . ?
C29 H29 1.0000 . ?
C30 C31 1.548(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.526(10) . ?
C31 H31 1.0000 . ?
C32 C33 1.539(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 1.0000 . ?
C34 C35 1.541(10) . ?
C34 C37 1.543(10) . ?
C34 C36 1.546(10) . ?
C35 C40 1.543(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C38 1.542(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C42 1.540(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.534(10) . ?
C38 C39 1.535(11) . ?
C38 H38 1.0000 . ?
C39 C40 1.536(11) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.530(11) . ?
C40 H40 1.0000 . ?
C41 C42 1.529(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.527(11) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.394(11) . ?
C44 H44A 0.9500 . ?
C44 H44B 0.9500 . ?
C45 C46 1.390(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.385(11) . ?
C50 H50A 0.9500 . ?
C50 H50B 0.9500 . ?
C51 C52 1.398(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C61 1.391(14) . ?
C56 C57 1.411(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.355(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.363(15) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(14) . ?
C59 H59 0.9500 . ?
C60 C61 1.389(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.501(13) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C68 1.28(3) . ?
C63 C64 1.43(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.35(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.34(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.48(2) . ?
C66 H66 0.9500 . ?
C67 C68 1.36(2) . ?
C67 H67 0.9500 . ?
C68 C69 1.536(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 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 N2 130.09(19) . . ?
N1 Th1 O1 65.14(18) . . ?
N2 Th1 O1 64.95(17) . . ?
C46 Si1 C49 108.3(4) . . ?
C46 Si1 C48 111.3(4) . . ?
C49 Si1 C48 111.4(4) . . ?
C46 Si1 C47 109.5(4) . . ?
C49 Si1 C47 108.6(4) . . ?
C48 Si1 C47 107.6(4) . . ?
C52 Si2 C55 108.6(4) . . ?
C52 Si2 C53 110.1(4) . . ?
C55 Si2 C53 108.9(4) . . ?
C52 Si2 C54 111.1(4) . . ?
C55 Si2 C54 110.9(5) . . ?
C53 Si2 C54 107.3(4) . . ?
C12 O1 C11 118.7(5) . . ?
C12 O1 Th1 120.7(4) . . ?
C11 O1 Th1 120.6(4) . . ?
C4 N1 C34 117.1(6) . . ?
C4 N1 Th1 122.1(4) . . ?
C34 N1 Th1 120.7(4) . . ?
C5 N2 C24 116.8(5) . . ?
C5 N2 Th1 122.3(4) . . ?
C24 N2 Th1 120.9(4) . . ?
C2 C1 C10 121.2(7) . . ?
C2 C1 H1 119.4 . . ?
C10 C1 H1 119.4 . . ?
C1 C2 C3 118.7(7) . . ?
C1 C2 C16 121.8(7) . . ?
C3 C2 C16 119.4(6) . . ?
C2 C3 C4 123.3(7) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C3 C4 N1 128.2(6) . . ?
C3 C4 C11 114.4(6) . . ?
N1 C4 C11 117.4(6) . . ?
N2 C5 C6 127.7(6) . . ?
N2 C5 C12 117.7(6) . . ?
C6 C5 C12 114.7(6) . . ?
C7 C6 C5 123.5(6) . . ?
C7 C6 H6 118.3 . . ?
C5 C6 H6 118.3 . . ?
C8 C7 C6 118.6(7) . . ?
C8 C7 C20 120.0(6) . . ?
C6 C7 C20 121.4(6) . . ?
C7 C8 C13 121.6(7) . . ?
C7 C8 H8 119.2 . . ?
C13 C8 H8 119.2 . . ?
C13 C9 C14 110.8(6) . . ?
C13 C9 C10 110.3(6) . . ?
C14 C9 C10 109.4(6) . . ?
C13 C9 C15 108.7(6) . . ?
C14 C9 C15 109.3(6) . . ?
C10 C9 C15 108.4(6) . . ?
C11 C10 C1 117.4(6) . . ?
C11 C10 C9 123.2(6) . . ?
C1 C10 C9 119.4(6) . . ?
C10 C11 O1 121.9(6) . . ?
C10 C11 C4 124.6(6) . . ?
O1 C11 C4 113.4(6) . . ?
C13 C12 O1 122.3(6) . . ?
C13 C12 C5 124.4(6) . . ?
O1 C12 C5 113.3(6) . . ?
C12 C13 C8 117.1(6) . . ?
C12 C13 C9 122.7(6) . . ?
C8 C13 C9 120.1(6) . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C17 108.6(7) . . ?
C19 C16 C18 107.8(7) . . ?
C17 C16 C18 107.8(7) . . ?
C19 C16 C2 113.2(7) . . ?
C17 C16 C2 110.9(7) . . ?
C18 C16 C2 108.4(6) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C22 108.5(7) . . ?
C23 C20 C7 112.7(6) . . ?
C22 C20 C7 110.6(6) . . ?
C23 C20 C21 108.3(7) . . ?
C22 C20 C21 109.0(7) . . ?
C7 C20 C21 107.7(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N2 C24 C26 111.9(6) . . ?
N2 C24 C25 107.8(5) . . ?
C26 C24 C25 105.2(6) . . ?
N2 C24 C27 113.6(6) . . ?
C26 C24 C27 112.2(6) . . ?
C25 C24 C27 105.5(6) . . ?
C33 C25 C24 112.2(6) . . ?
C33 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C33 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C31 C26 C24 110.8(6) . . ?
C31 C26 H26A 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C31 C26 H26B 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C29 C27 C24 110.5(6) . . ?
C29 C27 H27A 109.6 . . ?
C24 C27 H27A 109.6 . . ?
C29 C27 H27B 109.6 . . ?
C24 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C33 C28 C29 108.5(6) . . ?
C33 C28 H28A 110.0 . . ?
C29 C28 H28A 110.0 . . ?
C33 C28 H28B 110.0 . . ?
C29 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C28 C29 C30 110.6(6) . . ?
C28 C29 C27 109.0(6) . . ?
C30 C29 C27 109.7(6) . . ?
C28 C29 H29 109.1 . . ?
C30 C29 H29 109.1 . . ?
C27 C29 H29 109.1 . . ?
C29 C30 C31 109.5(6) . . ?
C29 C30 H30A 109.8 . . ?
C31 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C31 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C32 C31 C26 109.8(6) . . ?
C32 C31 C30 110.3(6) . . ?
C26 C31 C30 108.7(6) . . ?
C32 C31 H31 109.3 . . ?
C26 C31 H31 109.3 . . ?
C30 C31 H31 109.3 . . ?
C31 C32 C33 108.4(6) . . ?
C31 C32 H32A 110.0 . . ?
C33 C32 H32A 110.0 . . ?
C31 C32 H32B 110.0 . . ?
C33 C32 H32B 110.0 . . ?
H32A C32 H32B 108.4 . . ?
C28 C33 C25 110.6(6) . . ?
C28 C33 C32 109.9(6) . . ?
C25 C33 C32 108.7(6) . . ?
C28 C33 H33 109.2 . . ?
C25 C33 H33 109.2 . . ?
C32 C33 H33 109.2 . . ?
N1 C34 C35 112.5(6) . . ?
N1 C34 C37 107.1(6) . . ?
C35 C34 C37 105.4(6) . . ?
N1 C34 C36 113.9(6) . . ?
C35 C34 C36 111.5(6) . . ?
C37 C34 C36 105.8(6) . . ?
C34 C35 C40 110.9(6) . . ?
C34 C35 H35A 109.5 . . ?
C40 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C40 C35 H35B 109.5 . . ?
H35A C35 H35B 108.0 . . ?
C38 C36 C34 110.7(6) . . ?
C38 C36 H36A 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C38 C36 H36B 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C42 C37 C34 112.7(6) . . ?
C42 C37 H37A 109.1 . . ?
C34 C37 H37A 109.1 . . ?
C42 C37 H37B 109.1 . . ?
C34 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
C43 C38 C39 110.3(7) . . ?
C43 C38 C36 109.2(6) . . ?
C39 C38 C36 109.8(6) . . ?
C43 C38 H38 109.2 . . ?
C39 C38 H38 109.2 . . ?
C36 C38 H38 109.2 . . ?
C38 C39 C40 109.3(6) . . ?
C38 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
C38 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
H39A C39 H39B 108.3 . . ?
C41 C40 C39 109.8(7) . . ?
C41 C40 C35 109.3(6) . . ?
C39 C40 C35 109.5(6) . . ?
C41 C40 H40 109.4 . . ?
C39 C40 H40 109.4 . . ?
C35 C40 H40 109.4 . . ?
C42 C41 C40 109.3(7) . . ?
C42 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C43 C42 C41 109.4(7) . . ?
C43 C42 C37 109.8(6) . . ?
C41 C42 C37 108.8(6) . . ?
C43 C42 H42 109.6 . . ?
C41 C42 H42 109.6 . . ?
C37 C42 H42 109.6 . . ?
C42 C43 C38 108.7(6) . . ?
C42 C43 H43A 110.0 . . ?
C38 C43 H43A 110.0 . . ?
C42 C43 H43B 110.0 . . ?
C38 C43 H43B 110.0 . . ?
H43A C43 H43B 108.3 . . ?
C45 C44 H44A 120.0 . . ?
C45 C44 H44B 120.0 . . ?
H44A C44 H44B 120.0 . . ?
C46 C45 C44 127.2(7) . . ?
C46 C45 H45 116.4 . . ?
C44 C45 H45 116.4 . . ?
C45 C46 Si1 126.2(6) . . ?
C45 C46 H46 116.9 . . ?
Si1 C46 H46 116.9 . . ?
Si1 C47 H47A 109.5 . . ?
Si1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
Si1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si1 C48 H48A 109.5 . . ?
Si1 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
Si1 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 120.0 . . ?
C51 C50 H50B 120.0 . . ?
H50A C50 H50B 120.0 . . ?
C50 C51 C52 127.2(7) . . ?
C50 C51 H51 116.4 . . ?
C52 C51 H51 116.4 . . ?
C51 C52 Si2 124.8(6) . . ?
C51 C52 H52 117.6 . . ?
Si2 C52 H52 117.6 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si2 C55 H55A 109.5 . . ?
Si2 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
Si2 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C56 C57 119.2(10) . . ?
C61 C56 H56 120.4 . . ?
C57 C56 H56 120.4 . . ?
C58 C57 C56 120.3(10) . . ?
C58 C57 H57 119.8 . . ?
C56 C57 H57 119.8 . . ?
C57 C58 C59 120.7(10) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C58 C59 C60 120.1(10) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C59 C60 C61 121.2(10) . . ?
C59 C60 H60 119.4 . . ?
C61 C60 H60 119.4 . . ?
C60 C61 C56 118.5(9) . . ?
C60 C61 C62 119.9(9) . . ?
C56 C61 C62 121.6(9) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C68 C63 C64 114(2) . . ?
C68 C63 H63 123.0 . . ?
C64 C63 H63 123.0 . . ?
C65 C64 C63 126.8(19) . . ?
C65 C64 H64 116.6 . . ?
C63 C64 H64 116.6 . . ?
C66 C65 C64 119.0(19) . . ?
C66 C65 H65 120.5 . . ?
C64 C65 H65 120.5 . . ?
C65 C66 C67 114.5(18) . . ?
C65 C66 H66 122.7 . . ?
C67 C66 H66 122.7 . . ?
C68 C67 C66 121.7(17) . . ?
C68 C67 H67 119.1 . . ?
C66 C67 H67 119.1 . . ?
C63 C68 C67 123.6(18) . . ?
C63 C68 C69 105(2) . . ?
C67 C68 C69 131.8(19) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
C10 C1 C2 C3 -2.5(11) . . . . ?
C10 C1 C2 C16 175.2(7) . . . . ?
C1 C2 C3 C4 1.8(11) . . . . ?
C16 C2 C3 C4 -175.9(7) . . . . ?
C2 C3 C4 N1 -177.7(7) . . . . ?
C2 C3 C4 C11 2.6(10) . . . . ?
C34 N1 C4 C3 16.0(10) . . . . ?
Th1 N1 C4 C3 -166.3(6) . . . . ?
C34 N1 C4 C11 -164.3(6) . . . . ?
Th1 N1 C4 C11 13.4(8) . . . . ?
C24 N2 C5 C6 13.4(10) . . . . ?
Th1 N2 C5 C6 -167.8(5) . . . . ?
C24 N2 C5 C12 -167.7(6) . . . . ?
Th1 N2 C5 C12 11.0(8) . . . . ?
N2 C5 C6 C7 177.9(7) . . . . ?
C12 C5 C6 C7 -1.0(10) . . . . ?
C5 C6 C7 C8 3.6(11) . . . . ?
C5 C6 C7 C20 -175.0(7) . . . . ?
C6 C7 C8 C13 -1.7(11) . . . . ?
C20 C7 C8 C13 176.9(7) . . . . ?
C2 C1 C10 C11 -1.4(11) . . . . ?
C2 C1 C10 C9 176.4(7) . . . . ?
C13 C9 C10 C11 -4.1(10) . . . . ?
C14 C9 C10 C11 118.0(8) . . . . ?
C15 C9 C10 C11 -123.0(7) . . . . ?
C13 C9 C10 C1 178.1(6) . . . . ?
C14 C9 C10 C1 -59.8(9) . . . . ?
C15 C9 C10 C1 59.3(8) . . . . ?
C1 C10 C11 O1 -174.8(6) . . . . ?
C9 C10 C11 O1 7.4(11) . . . . ?
C1 C10 C11 C4 6.4(11) . . . . ?
C9 C10 C11 C4 -171.3(7) . . . . ?
C12 O1 C11 C10 -2.0(10) . . . . ?
Th1 O1 C11 C10 177.1(5) . . . . ?
C12 O1 C11 C4 176.9(6) . . . . ?
Th1 O1 C11 C4 -3.9(7) . . . . ?
C3 C4 C11 C10 -6.9(10) . . . . ?
N1 C4 C11 C10 173.3(7) . . . . ?
C3 C4 C11 O1 174.2(6) . . . . ?
N1 C4 C11 O1 -5.5(9) . . . . ?
C11 O1 C12 C13 -6.7(9) . . . . ?
Th1 O1 C12 C13 174.1(5) . . . . ?
C11 O1 C12 C5 174.0(6) . . . . ?
Th1 O1 C12 C5 -5.1(7) . . . . ?
N2 C5 C12 C13 177.4(6) . . . . ?
C6 C5 C12 C13 -3.6(10) . . . . ?
N2 C5 C12 O1 -3.4(9) . . . . ?
C6 C5 C12 O1 175.6(6) . . . . ?
O1 C12 C13 C8 -173.9(6) . . . . ?
C5 C12 C13 C8 5.3(11) . . . . ?
O1 C12 C13 C9 10.0(11) . . . . ?
C5 C12 C13 C9 -170.9(7) . . . . ?
C7 C8 C13 C12 -2.5(11) . . . . ?
C7 C8 C13 C9 173.8(7) . . . . ?
C14 C9 C13 C12 -125.6(7) . . . . ?
C10 C9 C13 C12 -4.4(10) . . . . ?
C15 C9 C13 C12 114.3(7) . . . . ?
C14 C9 C13 C8 58.4(9) . . . . ?
C10 C9 C13 C8 179.6(6) . . . . ?
C15 C9 C13 C8 -61.8(8) . . . . ?
C1 C2 C16 C19 15.4(11) . . . . ?
C3 C2 C16 C19 -166.9(7) . . . . ?
C1 C2 C16 C17 137.7(8) . . . . ?
C3 C2 C16 C17 -44.6(10) . . . . ?
C1 C2 C16 C18 -104.1(8) . . . . ?
C3 C2 C16 C18 73.6(9) . . . . ?
C8 C7 C20 C23 175.3(7) . . . . ?
C6 C7 C20 C23 -6.1(10) . . . . ?
C8 C7 C20 C22 53.7(9) . . . . ?
C6 C7 C20 C22 -127.7(7) . . . . ?
C8 C7 C20 C21 -65.3(9) . . . . ?
C6 C7 C20 C21 113.3(8) . . . . ?
C5 N2 C24 C26 56.8(8) . . . . ?
Th1 N2 C24 C26 -122.0(5) . . . . ?
C5 N2 C24 C25 171.9(6) . . . . ?
Th1 N2 C24 C25 -6.9(7) . . . . ?
C5 N2 C24 C27 -71.5(7) . . . . ?
Th1 N2 C24 C27 109.7(5) . . . . ?
N2 C24 C25 C33 179.9(6) . . . . ?
C26 C24 C25 C33 -60.6(8) . . . . ?
C27 C24 C25 C33 58.2(8) . . . . ?
N2 C24 C26 C31 177.0(6) . . . . ?
C25 C24 C26 C31 60.2(7) . . . . ?
C27 C24 C26 C31 -54.0(8) . . . . ?
N2 C24 C27 C29 -178.8(6) . . . . ?
C26 C24 C27 C29 53.1(8) . . . . ?
C25 C24 C27 C29 -60.9(7) . . . . ?
C33 C28 C29 C30 60.0(8) . . . . ?
C33 C28 C29 C27 -60.8(8) . . . . ?
C24 C27 C29 C28 64.3(8) . . . . ?
C24 C27 C29 C30 -57.0(8) . . . . ?
C28 C29 C30 C31 -57.8(8) . . . . ?
C27 C29 C30 C31 62.5(8) . . . . ?
C24 C26 C31 C32 -62.8(8) . . . . ?
C24 C26 C31 C30 58.0(8) . . . . ?
C29 C30 C31 C32 57.8(8) . . . . ?
C29 C30 C31 C26 -62.7(8) . . . . ?
C26 C31 C32 C33 60.3(8) . . . . ?
C30 C31 C32 C33 -59.5(8) . . . . ?
C29 C28 C33 C25 58.0(8) . . . . ?
C29 C28 C33 C32 -62.0(8) . . . . ?
C24 C25 C33 C28 -59.0(8) . . . . ?
C24 C25 C33 C32 61.7(8) . . . . ?
C31 C32 C33 C28 62.0(8) . . . . ?
C31 C32 C33 C25 -59.1(8) . . . . ?
C4 N1 C34 C35 54.4(8) . . . . ?
Th1 N1 C34 C35 -123.3(5) . . . . ?
C4 N1 C34 C37 169.8(6) . . . . ?
Th1 N1 C34 C37 -7.9(7) . . . . ?
C4 N1 C34 C36 -73.6(8) . . . . ?
Th1 N1 C34 C36 108.6(6) . . . . ?
N1 C34 C35 C40 176.4(6) . . . . ?
C37 C34 C35 C40 60.1(8) . . . . ?
C36 C34 C35 C40 -54.2(8) . . . . ?
N1 C34 C36 C38 -177.4(6) . . . . ?
C35 C34 C36 C38 54.0(8) . . . . ?
C37 C34 C36 C38 -60.1(7) . . . . ?
N1 C34 C37 C42 -179.8(6) . . . . ?
C35 C34 C37 C42 -59.8(8) . . . . ?
C36 C34 C37 C42 58.4(8) . . . . ?
C34 C36 C38 C43 63.4(8) . . . . ?
C34 C36 C38 C39 -57.7(8) . . . . ?
C43 C38 C39 C40 -58.8(8) . . . . ?
C36 C38 C39 C40 61.6(8) . . . . ?
C38 C39 C40 C41 58.5(8) . . . . ?
C38 C39 C40 C35 -61.6(8) . . . . ?
C34 C35 C40 C41 -62.5(8) . . . . ?
C34 C35 C40 C39 57.9(8) . . . . ?
C39 C40 C41 C42 -60.1(8) . . . . ?
C35 C40 C41 C42 60.1(8) . . . . ?
C40 C41 C42 C43 61.6(8) . . . . ?
C40 C41 C42 C37 -58.4(8) . . . . ?
C34 C37 C42 C43 -59.3(8) . . . . ?
C34 C37 C42 C41 60.4(8) . . . . ?
C41 C42 C43 C38 -61.2(8) . . . . ?
C37 C42 C43 C38 58.2(8) . . . . ?
C39 C38 C43 C42 60.1(8) . . . . ?
C36 C38 C43 C42 -60.7(8) . . . . ?
C44 C45 C46 Si1 -175.9(6) . . . . ?
C49 Si1 C46 C45 -163.1(7) . . . . ?
C48 Si1 C46 C45 -40.3(8) . . . . ?
C47 Si1 C46 C45 78.6(8) . . . . ?
C50 C51 C52 Si2 -176.0(6) . . . . ?
C55 Si2 C52 C51 -159.1(7) . . . . ?
C53 Si2 C52 C51 81.8(7) . . . . ?
C54 Si2 C52 C51 -36.9(8) . . . . ?
C61 C56 C57 C58 0.1(15) . . . . ?
C56 C57 C58 C59 -0.1(16) . . . . ?
C57 C58 C59 C60 0.2(16) . . . . ?
C58 C59 C60 C61 -0.2(15) . . . . ?
C59 C60 C61 C56 0.2(14) . . . . ?
C59 C60 C61 C62 177.8(9) . . . . ?
C57 C56 C61 C60 -0.1(14) . . . . ?
C57 C56 C61 C62 -177.7(9) . . . . ?
C68 C63 C64 C65 0(3) . . . . ?
C63 C64 C65 C66 2(3) . . . . ?
C64 C65 C66 C67 -6(3) . . . . ?
C65 C66 C67 C68 7(3) . . . . ?
C64 C63 C68 C67 1(3) . . . . ?
C64 C63 C68 C69 178(2) . . . . ?
C66 C67 C68 C63 -5(3) . . . . ?
C66 C67 C68 C69 179(2) . . . . ?

_refine_diff_density_max         6.627
_refine_diff_density_min         -4.585
_refine_diff_density_rms         0.193


# start Validation Reply Form
_vrf_PLAT410_TD2_0m_a            
;
PROBLEM: Short Intra H...H Contact   H6     ..  H27B    .       1.88 Ang.  
RESPONSE: This is a result of the orientations of the ligands in 
relation to each other, not actual hydrogen bonding. 
;
_vrf_PLAT930_TD2_0m_a            
;
PROBLEM: Check Twin Law ( 0 1  0)[-1 5  0] Estimated BASF       0.15       
RESPONSE: The BASF = 0.167.
;

# end Validation Reply Form

####################################################################### 
# 
# 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_nra_5
_database_code_depnum_ccdc_archive 'CCDC 1821115'
_audit_update_record             
;
2018-01-31 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;
_audit_creation_date             2018-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C67 H106 K2 N2 O7'
_chemical_formula_sum            'C67 H106 K2 N2 O7'
_chemical_formula_weight         1129.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.088(2)
_cell_length_b                   17.455(2)
_cell_length_c                   21.803(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.230(2)
_cell_angle_gamma                90
_cell_volume                     6400.1(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.33
_cell_measurement_theta_min      26.20
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.929
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.9588
_exptl_absorpt_correction_T_min  0.9292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.212
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            70975
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_min         1.681
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7808
_reflns_number_total             13246
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         13246
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0605
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0686P)²+2.2718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C30(H30), C32(H32), C28(H28), C38(H38), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C35(H35A,H35B), C27(H27A,H27B), C37(H37A,H37B), C26(H26A,
 H26B), C29(H29A,H29B), C33(H33A,H33B), C36(H36A,H36B), C43(H43A,H43B),
 C39(H39A,H39B), C31(H31A,H31B), C50(H50A,H50B), C41(H41A,H41B), C64(H64A,H64B),
  C49(H49A,H49B), C54(H54A,H54B), C67(H67A,H67B), C52(H52A,H52B), C53(H53A,
 H53B), C57(H57A,H57B), C48(H48A,H48B), C51(H51A,H51B), C60(H60A,H60B),
 C46(H46A,H46B), C65(H65A,H65B), C55(H55A,H55B), C63(H63A,H63B), C56(H56A,H56B),
  C59(H59A,H59B), C45(H45A,H45B), C58(H58A,H58B), C47(H47A,H47B), C62(H62A,
 H62B), C44(H44A,H44B), C61(H61A,H61B), C66(H66A,H66B)
2.c Me refined with riding coordinates:
 C19(H19A,H19B,H19C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C15(H15A,
 H15B,H15C)
2.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C1(H1), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
K1 K 0.46989(4) 0.15547(4) 0.20257(3) 0.02224(16) Uani 1 1 d . . . . .
K2 K 0.47142(4) 0.37242(4) 0.20673(3) 0.02341(16) Uani 1 1 d . . . . .
O1 O 0.54353(10) 0.26377(11) 0.27751(8) 0.0201(4) Uani 1 1 d . . . . .
O7 O 0.58601(12) 0.48071(12) 0.19636(10) 0.0310(5) Uani 1 1 d . . . . .
O5 O 0.45519(13) 0.47484(13) 0.30148(10) 0.0367(6) Uani 1 1 d . . . . .
O3 O 0.34943(12) 0.07619(12) 0.13170(9) 0.0307(5) Uani 1 1 d . . . . .
O6 O 0.37630(12) 0.44184(13) 0.10808(10) 0.0345(5) Uani 1 1 d . . . . .
O4 O 0.49200(13) 0.04966(13) 0.29710(10) 0.0382(6) Uani 1 1 d . . . . .
O2 O 0.55519(15) 0.05181(13) 0.15005(12) 0.0450(7) Uani 1 1 d . . . . .
N2 N 0.39041(13) 0.26093(13) 0.26979(10) 0.0189(5) Uani 1 1 d . . . . .
N1 N 0.57410(13) 0.26196(14) 0.16544(10) 0.0207(5) Uani 1 1 d . . . . .
C7 C 0.45969(16) 0.24110(15) 0.44402(12) 0.0174(6) Uani 1 1 d . . . . .
C11 C 0.62428(15) 0.26591(16) 0.27487(13) 0.0176(6) Uani 1 1 d . . . . .
C10 C 0.68216(16) 0.26838(16) 0.32749(12) 0.0179(6) Uani 1 1 d . . . . .
C12 C 0.51850(16) 0.25861(15) 0.33488(12) 0.0172(6) Uani 1 1 d . . . . .
C4 C 0.63905(16) 0.26698(16) 0.21122(12) 0.0179(6) Uani 1 1 d . . . . .
C13 C 0.57143(16) 0.25833(15) 0.39033(12) 0.0163(6) Uani 1 1 d . . . . .
C5 C 0.43338(16) 0.25332(15) 0.32860(12) 0.0165(6) Uani 1 1 d . . . . .
C6 C 0.40751(16) 0.24113(15) 0.38614(12) 0.0173(6) Uani 1 1 d . . . . .
H6 H 0.352504 0.232600 0.385664 0.021 Uiso 1 1 calc R . . . .
C3 C 0.72068(15) 0.27314(16) 0.20794(12) 0.0182(6) Uani 1 1 d . . . . .
H3 H 0.735066 0.276338 0.167884 0.022 Uiso 1 1 calc R . . . .
C2 C 0.78194(16) 0.27482(16) 0.26045(13) 0.0187(6) Uani 1 1 d . . . . .
C25 C 0.27941(16) 0.26608(17) 0.18549(13) 0.0214(6) Uani 1 1 d . . . . .
H25A H 0.293830 0.319252 0.176256 0.026 Uiso 1 1 calc R . . . .
H25B H 0.309194 0.231024 0.162314 0.026 Uiso 1 1 calc R . . . .
C9 C 0.66081(16) 0.26994(16) 0.39300(12) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.76216(16) 0.27216(16) 0.31964(13) 0.0195(6) Uani 1 1 d . . . . .
H1 H 0.803208 0.272909 0.355284 0.023 Uiso 1 1 calc R . . . .
C8 C 0.54039(16) 0.25063(15) 0.44582(13) 0.0185(6) Uani 1 1 d . . . . .
H8 H 0.575364 0.252019 0.484883 0.022 Uiso 1 1 calc R . . . .
C16 C 0.86814(16) 0.27873(16) 0.24952(13) 0.0205(6) Uani 1 1 d . . . . .
C35 C 0.49626(17) 0.25423(19) 0.06277(13) 0.0272(7) Uani 1 1 d . . . . .
H35A H 0.477271 0.202971 0.072906 0.033 Uiso 1 1 calc R . . . .
H35B H 0.460316 0.292928 0.076019 0.033 Uiso 1 1 calc R . . . .
C42 C 0.49227(18) 0.26019(19) -0.00791(14) 0.0293(7) Uani 1 1 d . . . . .
H42 H 0.436290 0.251889 -0.029673 0.035 Uiso 1 1 calc R . . . .
C19 C 0.92824(16) 0.28000(18) 0.31079(13) 0.0252(7) Uani 1 1 d . . . . .
H19A H 0.982303 0.282496 0.301664 0.038 Uiso 1 1 calc R . . . .
H19B H 0.918440 0.324947 0.335274 0.038 Uiso 1 1 calc R . . . .
H19C H 0.922361 0.233357 0.334579 0.038 Uiso 1 1 calc R . . . .
C23 C 0.38204(17) 0.15246(17) 0.50116(14) 0.0268(7) Uani 1 1 d . . . . .
H23A H 0.341107 0.149248 0.463570 0.040 Uiso 1 1 calc R . . . .
H23B H 0.421259 0.111661 0.500421 0.040 Uiso 1 1 calc R . . . .
H23C H 0.357271 0.146540 0.538119 0.040 Uiso 1 1 calc R . . . .
C20 C 0.42340(16) 0.23044(17) 0.50329(13) 0.0218(6) Uani 1 1 d . . . . .
C30 C 0.16517(17) 0.29405(18) 0.26785(14) 0.0261(7) Uani 1 1 d . . . . .
H30 H 0.134948 0.329849 0.290821 0.031 Uiso 1 1 calc R . . . .
C27 C 0.27854(16) 0.16813(16) 0.26807(13) 0.0213(6) Uani 1 1 d . . . . .
H27A H 0.308310 0.131945 0.245848 0.026 Uiso 1 1 calc R . . . .
H27B H 0.292235 0.156755 0.313193 0.026 Uiso 1 1 calc R . . . .
C34 C 0.58139(16) 0.26676(17) 0.09953(12) 0.0199(6) Uani 1 1 d . . . . .
C21 C 0.48688(17) 0.23365(19) 0.56244(13) 0.0293(7) Uani 1 1 d . . . . .
H21A H 0.514116 0.283245 0.564681 0.044 Uiso 1 1 calc R . . . .
H21B H 0.461580 0.227314 0.599086 0.044 Uiso 1 1 calc R . . . .
H21C H 0.525567 0.192435 0.561388 0.044 Uiso 1 1 calc R . . . .
C37 C 0.63324(17) 0.20484(17) 0.07575(13) 0.0228(7) Uani 1 1 d . . . . .
H37A H 0.688774 0.209832 0.098012 0.027 Uiso 1 1 calc R . . . .
H37B H 0.613695 0.153474 0.085013 0.027 Uiso 1 1 calc R . . . .
C26 C 0.25477(16) 0.30738(17) 0.28908(14) 0.0229(7) Uani 1 1 d . . . . .
H26A H 0.268638 0.300366 0.334776 0.027 Uiso 1 1 calc R . . . .
H26B H 0.268067 0.360693 0.279327 0.027 Uiso 1 1 calc R . . . .
C17 C 0.88074(18) 0.35163(18) 0.21284(15) 0.0292(7) Uani 1 1 d . . . . .
H17A H 0.842939 0.352191 0.173371 0.044 Uiso 1 1 calc R . . . .
H17B H 0.872159 0.396854 0.237446 0.044 Uiso 1 1 calc R . . . .
H17C H 0.935157 0.352301 0.204332 0.044 Uiso 1 1 calc R . . . .
C32 C 0.18952(16) 0.25446(16) 0.16276(13) 0.0229(7) Uani 1 1 d . . . . .
H32 H 0.176212 0.264708 0.116969 0.027 Uiso 1 1 calc R . . . .
C18 C 0.88601(18) 0.20825(18) 0.21180(14) 0.0273(7) Uani 1 1 d . . . . .
H18A H 0.848206 0.206326 0.172368 0.041 Uiso 1 1 calc R . . . .
H18B H 0.940269 0.211949 0.203215 0.041 Uiso 1 1 calc R . . . .
H18C H 0.880941 0.161616 0.235820 0.041 Uiso 1 1 calc R . . . .
C14 C 0.70834(17) 0.20684(19) 0.43357(14) 0.0294(7) Uani 1 1 d . . . . .
H14A H 0.765378 0.214871 0.434920 0.044 Uiso 1 1 calc R . . . .
H14B H 0.696657 0.209288 0.475932 0.044 Uiso 1 1 calc R . . . .
H14C H 0.693039 0.156455 0.415507 0.044 Uiso 1 1 calc R . . . .
C29 C 0.14357(17) 0.21140(18) 0.28125(14) 0.0276(7) Uani 1 1 d . . . . .
H29A H 0.157231 0.201297 0.326571 0.033 Uiso 1 1 calc R . . . .
H29B H 0.085639 0.203619 0.268059 0.033 Uiso 1 1 calc R . . . .
C22 C 0.36288(17) 0.29478(18) 0.50743(14) 0.0269(7) Uani 1 1 d . . . . .
H22A H 0.389668 0.344555 0.508781 0.040 Uiso 1 1 calc R . . . .
H22B H 0.320326 0.292642 0.470849 0.040 Uiso 1 1 calc R . . . .
H22C H 0.340145 0.288091 0.545305 0.040 Uiso 1 1 calc R . . . .
C24 C 0.30435(16) 0.25097(16) 0.25628(13) 0.0181(6) Uani 1 1 d . . . . .
C28 C 0.18890(16) 0.15581(17) 0.24609(13) 0.0229(7) Uani 1 1 d . . . . .
H28 H 0.174424 0.101855 0.254705 0.027 Uiso 1 1 calc R . . . .
C33 C 0.16718(17) 0.17230(17) 0.17579(13) 0.0245(7) Uani 1 1 d . . . . .
H33A H 0.195929 0.136362 0.152547 0.029 Uiso 1 1 calc R . . . .
H33B H 0.109395 0.164659 0.161565 0.029 Uiso 1 1 calc R . . . .
C36 C 0.60796(18) 0.34674(17) 0.08128(13) 0.0242(7) Uani 1 1 d . . . . .
H36A H 0.572597 0.386105 0.094378 0.029 Uiso 1 1 calc R . . . .
H36B H 0.662748 0.356819 0.103429 0.029 Uiso 1 1 calc R . . . .
C43 C 0.54644(18) 0.1996(2) -0.02922(14) 0.0330(8) Uani 1 1 d . . . . .
H43A H 0.528053 0.147777 -0.020121 0.040 Uiso 1 1 calc R . . . .
H43B H 0.544592 0.203846 -0.074740 0.040 Uiso 1 1 calc R . . . .
C39 C 0.65984(18) 0.29242(18) -0.00951(14) 0.0280(7) Uani 1 1 d . . . . .
H39A H 0.714969 0.300478 0.012735 0.034 Uiso 1 1 calc R . . . .
H39B H 0.659620 0.297045 -0.054799 0.034 Uiso 1 1 calc R . . . .
C15 C 0.68459(18) 0.34870(18) 0.42266(14) 0.0282(7) Uani 1 1 d . . . . .
H15A H 0.741733 0.356810 0.424630 0.042 Uiso 1 1 calc R . . . .
H15B H 0.654872 0.389095 0.397337 0.042 Uiso 1 1 calc R . . . .
H15C H 0.672281 0.350224 0.464865 0.042 Uiso 1 1 calc R . . . .
C31 C 0.14294(17) 0.30977(18) 0.19750(14) 0.0285(7) Uani 1 1 d . . . . .
H31A H 0.085107 0.302242 0.183457 0.034 Uiso 1 1 calc R . . . .
H31B H 0.156146 0.363366 0.188536 0.034 Uiso 1 1 calc R . . . .
C50 C 0.3016(2) -0.04433(19) 0.09443(15) 0.0370(8) Uani 1 1 d . . . . .
H50A H 0.264454 -0.085167 0.102408 0.044 Uiso 1 1 calc R . . . .
H50B H 0.346124 -0.067555 0.077495 0.044 Uiso 1 1 calc R . . . .
C41 C 0.52006(19) 0.33989(19) -0.02352(14) 0.0344(8) Uani 1 1 d . . . . .
H41A H 0.484557 0.379261 -0.010615 0.041 Uiso 1 1 calc R . . . .
H41B H 0.517827 0.344443 -0.069058 0.041 Uiso 1 1 calc R . . . .
C64 C 0.56636(18) 0.54127(18) 0.15225(15) 0.0295(7) Uani 1 1 d . . . . .
H64A H 0.550659 0.587860 0.172949 0.035 Uiso 1 1 calc R . . . .
H64B H 0.521855 0.525932 0.118987 0.035 Uiso 1 1 calc R . . . .
C49 C 0.2593(2) 0.01656(19) 0.05081(15) 0.0359(8) Uani 1 1 d . . . . .
H49A H 0.257376 0.002274 0.006628 0.043 Uiso 1 1 calc R . . . .
H49B H 0.204399 0.025078 0.058186 0.043 Uiso 1 1 calc R . . . .
C38 C 0.63136(17) 0.21212(18) 0.00515(13) 0.0258(7) Uani 1 1 d . . . . .
H38 H 0.667125 0.172655 -0.008439 0.031 Uiso 1 1 calc R . . . .
C54 C 0.47957(19) -0.00681(19) 0.39224(15) 0.0342(8) Uani 1 1 d . . . . .
H54A H 0.490253 -0.061426 0.384680 0.041 Uiso 1 1 calc R . . . .
H54B H 0.451234 -0.002583 0.427950 0.041 Uiso 1 1 calc R . . . .
C67 C 0.66916(18) 0.4850(2) 0.22185(15) 0.0342(8) Uani 1 1 d . . . . .
H67A H 0.692830 0.433047 0.225691 0.041 Uiso 1 1 calc R . . . .
H67B H 0.677343 0.508822 0.263703 0.041 Uiso 1 1 calc R . . . .
C52 C 0.56899(18) 0.05321(18) 0.33600(15) 0.0314(8) Uani 1 1 d . . . . .
H52A H 0.593830 0.103807 0.332108 0.038 Uiso 1 1 calc R . . . .
H52B H 0.604225 0.012976 0.324004 0.038 Uiso 1 1 calc R . . . .
C53 C 0.5556(2) 0.0406(2) 0.40233(15) 0.0382(9) Uani 1 1 d . . . . .
H53A H 0.548275 0.089800 0.423186 0.046 Uiso 1 1 calc R . . . .
H53B H 0.600369 0.012227 0.427336 0.046 Uiso 1 1 calc R . . . .
C40 C 0.60552(18) 0.35287(18) 0.01060(13) 0.0279(7) Uani 1 1 d . . . . .
H40 H 0.623838 0.404950 0.000296 0.034 Uiso 1 1 calc R . . . .
C57 C 0.4696(2) 0.4583(2) 0.40955(16) 0.0382(8) Uani 1 1 d . . . . .
H57A H 0.499130 0.409566 0.417976 0.046 Uiso 1 1 calc R . . . .
H57B H 0.442447 0.470106 0.444954 0.046 Uiso 1 1 calc R . . . .
C48 C 0.31071(19) 0.08683(18) 0.06806(14) 0.0312(8) Uani 1 1 d . . . . .
H48A H 0.350583 0.091686 0.040431 0.037 Uiso 1 1 calc R . . . .
H48B H 0.277605 0.133720 0.064055 0.037 Uiso 1 1 calc R . . . .
C51 C 0.3313(2) 0.00164(18) 0.15274(14) 0.0326(8) Uani 1 1 d . . . . .
H51A H 0.289970 0.004901 0.179174 0.039 Uiso 1 1 calc R . . . .
H51B H 0.379447 -0.022361 0.177206 0.039 Uiso 1 1 calc R . . . .
C60 C 0.3457(2) 0.5101(2) 0.13093(17) 0.0448(9) Uani 1 1 d . . . . .
H60A H 0.363468 0.555680 0.110136 0.054 Uiso 1 1 calc R . . . .
H60B H 0.364225 0.514968 0.176431 0.054 Uiso 1 1 calc R . . . .
C46 C 0.6765(2) -0.0045(2) 0.13426(16) 0.0413(9) Uani 1 1 d . . . . .
H46A H 0.700893 -0.051026 0.155488 0.050 Uiso 1 1 calc R . . . .
H46B H 0.718142 0.025418 0.118679 0.050 Uiso 1 1 calc R . . . .
C65 C 0.6407(2) 0.5560(2) 0.12543(17) 0.0431(9) Uani 1 1 d . . . . .
H65A H 0.644788 0.610636 0.114377 0.052 Uiso 1 1 calc R . . . .
H65B H 0.641286 0.524278 0.087851 0.052 Uiso 1 1 calc R . . . .
C55 C 0.4343(2) 0.0312(2) 0.33492(17) 0.0431(9) Uani 1 1 d . . . . .
H55A H 0.393493 -0.003984 0.312469 0.052 Uiso 1 1 calc R . . . .
H55B H 0.407551 0.078124 0.346176 0.052 Uiso 1 1 calc R . . . .
C63 C 0.31916(19) 0.4144(2) 0.05669(15) 0.0380(9) Uani 1 1 d . . . . .
H63A H 0.311378 0.358454 0.060394 0.046 Uiso 1 1 calc R . . . .
H63B H 0.337300 0.424738 0.016828 0.046 Uiso 1 1 calc R . . . .
C56 C 0.41142(19) 0.45464(19) 0.34931(15) 0.0326(8) Uani 1 1 d . . . . .
H56A H 0.389195 0.402349 0.342312 0.039 Uiso 1 1 calc R . . . .
H56B H 0.367124 0.491041 0.349874 0.039 Uiso 1 1 calc R . . . .
C59 C 0.5237(3) 0.5160(3) 0.32863(18) 0.0633(13) Uani 1 1 d . . . . .
H59A H 0.523095 0.567628 0.309694 0.076 Uiso 1 1 calc R . . . .
H59B H 0.572053 0.488880 0.321306 0.076 Uiso 1 1 calc R . . . .
C45 C 0.60922(19) -0.0255(2) 0.08106(15) 0.0363(8) Uani 1 1 d . . . . .
H45A H 0.610187 0.007259 0.044114 0.044 Uiso 1 1 calc R . . . .
H45B H 0.612600 -0.079877 0.068994 0.044 Uiso 1 1 calc R . . . .
C58 C 0.5241(2) 0.5229(2) 0.39806(16) 0.0442(9) Uani 1 1 d . . . . .
H58A H 0.578324 0.515774 0.422398 0.053 Uiso 1 1 calc R . . . .
H58B H 0.503193 0.573156 0.408594 0.053 Uiso 1 1 calc R . . . .
C47 C 0.6365(2) 0.0435(2) 0.17813(16) 0.0434(9) Uani 1 1 d . . . . .
H47A H 0.640928 0.017654 0.219034 0.052 Uiso 1 1 calc R . . . .
H47B H 0.662337 0.094304 0.184676 0.052 Uiso 1 1 calc R . . . .
C62 C 0.2429(2) 0.4565(3) 0.0591(2) 0.0719(15) Uani 1 1 d . . . . .
H62A H 0.228145 0.489678 0.022014 0.086 Uiso 1 1 calc R . . . .
H62B H 0.198958 0.420010 0.060778 0.086 Uiso 1 1 calc R . . . .
C44 C 0.5354(2) -0.0107(2) 0.10866(18) 0.0413(9) Uani 1 1 d . . . . .
H44A H 0.489780 0.002409 0.075574 0.050 Uiso 1 1 calc R . . . .
H44B H 0.521413 -0.056420 0.131349 0.050 Uiso 1 1 calc R . . . .
C61 C 0.2593(2) 0.5033(3) 0.1168(2) 0.0667(13) Uani 1 1 d . . . . .
H61A H 0.234130 0.554364 0.109902 0.080 Uiso 1 1 calc R . . . .
H61B H 0.238999 0.477515 0.151281 0.080 Uiso 1 1 calc R . . . .
C66 C 0.7074(2) 0.5333(3) 0.1775(2) 0.0573(12) Uani 1 1 d . . . . .
H66A H 0.732790 0.579318 0.199004 0.069 Uiso 1 1 calc R . . . .
H66B H 0.748367 0.503455 0.160990 0.069 Uiso 1 1 calc R . . . .


_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
K1 K2 3.7880(10) . ?
K1 O1 2.664(2) . ?
K1 O3 2.722(2) . ?
K1 O4 2.743(2) . ?
K1 O2 2.702(2) . ?
K1 N2 2.844(2) . ?
K1 N1 2.792(2) . ?
K1 C11 3.418(3) . ?
K1 C12 3.377(3) . ?
K1 C4 3.462(3) . ?
K1 C5 3.386(3) . ?
K2 O1 2.612(2) . ?
K2 O7 2.760(2) . ?
K2 O5 2.783(2) . ?
K2 O6 2.738(2) . ?
K2 N2 2.876(2) . ?
K2 N1 2.858(2) . ?
K2 C11 3.333(3) . ?
K2 C12 3.406(3) . ?
K2 C4 3.391(3) . ?
K2 C5 3.524(3) . ?
O1 C11 1.392(3) . ?
O1 C12 1.395(3) . ?
O7 C64 1.428(3) . ?
O7 C67 1.433(3) . ?
O5 C56 1.431(4) . ?
O5 C59 1.411(4) . ?
O3 C48 1.439(3) . ?
O3 C51 1.432(4) . ?
O6 C60 1.426(4) . ?
O6 C63 1.432(4) . ?
O4 C52 1.434(4) . ?
O4 C55 1.431(4) . ?
O2 C47 1.424(4) . ?
O2 C44 1.418(4) . ?
N2 C5 1.366(3) . ?
N2 C24 1.458(3) . ?
N1 C4 1.357(3) . ?
N1 C34 1.467(3) . ?
C7 C6 1.410(4) . ?
C7 C8 1.383(4) . ?
C7 C20 1.541(4) . ?
C11 C10 1.376(4) . ?
C11 C4 1.454(4) . ?
C10 C9 1.536(4) . ?
C10 C1 1.409(4) . ?
C12 C13 1.375(4) . ?
C12 C5 1.440(4) . ?
C4 C3 1.414(4) . ?
C13 C9 1.532(4) . ?
C13 C8 1.411(4) . ?
C5 C6 1.418(4) . ?
C6 H6 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.408(4) . ?
C2 C1 1.392(4) . ?
C2 C16 1.535(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C32 1.541(4) . ?
C25 C24 1.549(4) . ?
C9 C14 1.549(4) . ?
C9 C15 1.543(4) . ?
C1 H1 0.9500 . ?
C8 H8 0.9500 . ?
C16 C19 1.534(4) . ?
C16 C17 1.538(4) . ?
C16 C18 1.540(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C42 1.534(4) . ?
C35 C34 1.547(4) . ?
C42 H42 1.0000 . ?
C42 C43 1.530(4) . ?
C42 C41 1.528(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C20 1.531(4) . ?
C20 C21 1.532(4) . ?
C20 C22 1.540(4) . ?
C30 H30 1.0000 . ?
C30 C26 1.537(4) . ?
C30 C29 1.530(4) . ?
C30 C31 1.538(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C24 1.547(4) . ?
C27 C28 1.537(4) . ?
C34 C37 1.544(4) . ?
C34 C36 1.542(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.539(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C24 1.554(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.524(4) . ?
C32 C31 1.534(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C28 1.530(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C28 H28 1.0000 . ?
C28 C33 1.539(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C40 1.538(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C38 1.526(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.536(4) . ?
C39 C40 1.521(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C49 1.521(5) . ?
C50 C51 1.513(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.533(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.512(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.517(4) . ?
C38 H38 1.0000 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.523(4) . ?
C54 C55 1.502(4) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C66 1.516(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(5) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C40 H40 1.0000 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.501(4) . ?
C57 C58 1.512(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C61 1.458(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.526(4) . ?
C46 C47 1.521(5) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.512(5) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.506(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C58 1.517(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.513(4) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.484(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
O1 K1 K2 43.57(4) . . ?
O1 K1 O3 159.41(6) . . ?
O1 K1 O4 91.71(6) . . ?
O1 K1 O2 120.23(7) . . ?
O1 K1 N2 56.04(6) . . ?
O1 K1 N1 56.58(6) . . ?
O1 K1 C11 22.35(6) . . ?
O1 K1 C12 23.06(6) . . ?
O1 K1 C4 43.01(6) . . ?
O1 K1 C5 43.89(6) . . ?
O3 K1 K2 121.54(5) . . ?
O3 K1 O4 94.22(7) . . ?
O3 K1 N2 103.85(7) . . ?
O3 K1 N1 129.11(7) . . ?
O3 K1 C11 172.92(7) . . ?
O3 K1 C12 143.37(7) . . ?
O3 K1 C4 148.94(7) . . ?
O3 K1 C5 119.17(7) . . ?
O4 K1 K2 130.97(5) . . ?
O4 K1 N2 93.63(7) . . ?
O4 K1 N1 131.02(7) . . ?
O4 K1 C11 92.36(7) . . ?
O4 K1 C12 74.75(7) . . ?
O4 K1 C4 109.59(7) . . ?
O4 K1 C5 75.56(7) . . ?
O2 K1 K2 132.66(5) . . ?
O2 K1 O3 80.18(7) . . ?
O2 K1 O4 81.65(8) . . ?
O2 K1 N2 174.07(8) . . ?
O2 K1 N1 84.44(7) . . ?
O2 K1 C11 98.21(7) . . ?
O2 K1 C12 130.52(8) . . ?
O2 K1 C4 83.78(7) . . ?
O2 K1 C5 150.76(8) . . ?
N2 K1 K2 48.89(5) . . ?
N2 K1 C11 78.31(6) . . ?
N2 K1 C12 44.12(6) . . ?
N2 K1 C4 94.50(7) . . ?
N2 K1 C5 23.31(6) . . ?
N1 K1 K2 48.64(5) . . ?
N1 K1 N2 96.09(7) . . ?
N1 K1 C11 43.82(6) . . ?
N1 K1 C12 79.63(7) . . ?
N1 K1 C4 21.88(6) . . ?
N1 K1 C5 96.80(7) . . ?
C11 K1 K2 54.81(5) . . ?
C11 K1 C4 24.39(6) . . ?
C12 K1 K2 56.42(5) . . ?
C12 K1 C11 41.64(6) . . ?
C12 K1 C4 65.00(6) . . ?
C12 K1 C5 24.58(6) . . ?
C4 K1 K2 55.56(5) . . ?
C5 K1 K2 58.52(5) . . ?
C5 K1 C11 65.14(6) . . ?
C5 K1 C4 86.82(6) . . ?
O1 K2 K1 44.66(4) . . ?
O1 K2 O7 106.17(6) . . ?
O1 K2 O5 97.27(7) . . ?
O1 K2 O6 159.66(7) . . ?
O1 K2 N2 56.14(6) . . ?
O1 K2 N1 56.26(6) . . ?
O1 K2 C11 23.27(6) . . ?
O1 K2 C12 22.16(6) . . ?
O1 K2 C4 44.07(6) . . ?
O1 K2 C5 42.01(6) . . ?
O7 K2 K1 133.22(5) . . ?
O7 K2 O5 77.67(7) . . ?
O7 K2 N2 155.71(7) . . ?
O7 K2 N1 87.25(7) . . ?
O7 K2 C11 84.68(7) . . ?
O7 K2 C12 113.52(6) . . ?
O7 K2 C4 76.48(7) . . ?
O7 K2 C5 133.98(6) . . ?
O5 K2 K1 131.21(5) . . ?
O5 K2 N2 87.70(7) . . ?
O5 K2 N1 144.58(7) . . ?
O5 K2 C11 101.59(7) . . ?
O5 K2 C12 78.80(7) . . ?
O5 K2 C4 121.48(7) . . ?
O5 K2 C5 76.30(6) . . ?
O6 K2 K1 115.03(5) . . ?
O6 K2 O7 87.90(7) . . ?
O6 K2 O5 100.10(7) . . ?
O6 K2 N2 113.96(7) . . ?
O6 K2 N1 111.30(7) . . ?
O6 K2 C11 154.97(7) . . ?
O6 K2 C12 157.43(7) . . ?
O6 K2 C4 130.05(7) . . ?
O6 K2 C5 133.65(7) . . ?
N2 K2 K1 48.17(5) . . ?
N2 K2 C11 79.34(7) . . ?
N2 K2 C12 43.68(6) . . ?
N2 K2 C4 95.44(7) . . ?
N2 K2 C5 21.78(6) . . ?
N1 K2 K1 47.16(5) . . ?
N1 K2 N2 93.94(7) . . ?
N1 K2 C11 44.58(7) . . ?
N1 K2 C12 78.24(6) . . ?
N1 K2 C4 23.13(6) . . ?
N1 K2 C5 92.60(6) . . ?
C11 K2 K1 56.95(5) . . ?
C11 K2 C12 41.99(6) . . ?
C11 K2 C4 24.96(6) . . ?
C11 K2 C5 64.52(6) . . ?
C12 K2 K1 55.68(5) . . ?
C12 K2 C5 23.90(6) . . ?
C4 K2 K1 57.34(5) . . ?
C4 K2 C12 65.45(6) . . ?
C4 K2 C5 85.76(6) . . ?
C5 K2 K1 55.03(4) . . ?
K2 O1 K1 91.77(6) . . ?
C11 O1 K1 110.95(15) . . ?
C11 O1 K2 108.86(15) . . ?
C11 O1 C12 120.2(2) . . ?
C12 O1 K1 108.51(15) . . ?
C12 O1 K2 112.90(15) . . ?
C64 O7 K2 118.46(16) . . ?
C64 O7 C67 108.7(2) . . ?
C67 O7 K2 132.30(18) . . ?
C56 O5 K2 121.10(18) . . ?
C59 O5 K2 117.0(2) . . ?
C59 O5 C56 108.8(2) . . ?
C48 O3 K1 130.80(17) . . ?
C51 O3 K1 117.69(16) . . ?
C51 O3 C48 109.7(2) . . ?
C60 O6 K2 107.38(18) . . ?
C60 O6 C63 108.2(2) . . ?
C63 O6 K2 133.92(19) . . ?
C52 O4 K1 113.86(17) . . ?
C55 O4 K1 124.61(19) . . ?
C55 O4 C52 108.8(2) . . ?
C47 O2 K1 116.45(19) . . ?
C44 O2 K1 134.4(2) . . ?
C44 O2 C47 107.4(2) . . ?
K1 N2 K2 82.94(6) . . ?
C5 N2 K1 101.22(16) . . ?
C5 N2 K2 106.88(16) . . ?
C5 N2 C24 122.2(2) . . ?
C24 N2 K1 112.06(15) . . ?
C24 N2 K2 122.55(16) . . ?
K1 N1 K2 84.20(6) . . ?
C4 N1 K1 108.06(17) . . ?
C4 N1 K2 101.08(16) . . ?
C4 N1 C34 121.1(2) . . ?
C34 N1 K1 119.45(17) . . ?
C34 N1 K2 115.71(17) . . ?
C6 C7 C20 117.8(2) . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 C20 122.6(2) . . ?
K2 C11 K1 68.25(5) . . ?
O1 C11 K1 46.71(12) . . ?
O1 C11 K2 47.87(12) . . ?
O1 C11 C4 112.4(2) . . ?
C10 C11 K1 141.61(19) . . ?
C10 C11 K2 138.13(19) . . ?
C10 C11 O1 122.5(2) . . ?
C10 C11 C4 125.1(2) . . ?
C4 C11 K1 79.49(15) . . ?
C4 C11 K2 79.77(15) . . ?
C11 C10 C9 121.4(2) . . ?
C11 C10 C1 118.0(2) . . ?
C1 C10 C9 120.5(2) . . ?
K1 C12 K2 67.90(5) . . ?
O1 C12 K1 48.43(12) . . ?
O1 C12 K2 44.94(12) . . ?
O1 C12 C5 112.6(2) . . ?
C13 C12 K1 140.60(19) . . ?
C13 C12 K2 138.23(18) . . ?
C13 C12 O1 122.0(2) . . ?
C13 C12 C5 125.4(2) . . ?
C5 C12 K1 78.08(15) . . ?
C5 C12 K2 82.64(15) . . ?
K2 C4 K1 67.10(5) . . ?
N1 C4 K1 50.05(13) . . ?
N1 C4 K2 55.79(14) . . ?
N1 C4 C11 116.3(2) . . ?
N1 C4 C3 130.8(2) . . ?
C11 C4 K1 76.12(15) . . ?
C11 C4 K2 75.27(15) . . ?
C3 C4 K1 149.53(19) . . ?
C3 C4 K2 142.50(19) . . ?
C3 C4 C11 112.9(2) . . ?
C12 C13 C9 121.9(2) . . ?
C12 C13 C8 117.7(2) . . ?
C8 C13 C9 120.3(2) . . ?
K1 C5 K2 66.45(5) . . ?
N2 C5 K1 55.47(13) . . ?
N2 C5 K2 51.35(13) . . ?
N2 C5 C12 116.7(2) . . ?
N2 C5 C6 130.2(2) . . ?
C12 C5 K1 77.34(15) . . ?
C12 C5 K2 73.46(15) . . ?
C6 C5 K1 140.66(18) . . ?
C6 C5 K2 152.09(18) . . ?
C6 C5 C12 113.2(2) . . ?
C7 C6 C5 123.0(2) . . ?
C7 C6 H6 118.5 . . ?
C5 C6 H6 118.5 . . ?
C4 C3 H3 118.0 . . ?
C2 C3 C4 123.9(2) . . ?
C2 C3 H3 118.0 . . ?
C3 C2 C16 118.0(2) . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 C16 122.9(2) . . ?
H25A C25 H25B 107.9 . . ?
C32 C25 H25A 109.1 . . ?
C32 C25 H25B 109.1 . . ?
C32 C25 C24 112.3(2) . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C10 C9 C14 109.3(2) . . ?
C10 C9 C15 108.5(2) . . ?
C13 C9 C10 111.2(2) . . ?
C13 C9 C14 110.2(2) . . ?
C13 C9 C15 108.7(2) . . ?
C15 C9 C14 108.8(2) . . ?
C10 C1 H1 119.5 . . ?
C2 C1 C10 121.0(2) . . ?
C2 C1 H1 119.5 . . ?
C7 C8 C13 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C13 C8 H8 119.6 . . ?
C2 C16 C17 110.1(2) . . ?
C2 C16 C18 109.5(2) . . ?
C19 C16 C2 112.2(2) . . ?
C19 C16 C17 107.9(2) . . ?
C19 C16 C18 108.1(2) . . ?
C17 C16 C18 108.9(2) . . ?
H35A C35 H35B 107.9 . . ?
C42 C35 H35A 109.1 . . ?
C42 C35 H35B 109.1 . . ?
C42 C35 C34 112.4(2) . . ?
C34 C35 H35A 109.1 . . ?
C34 C35 H35B 109.1 . . ?
C35 C42 H42 109.6 . . ?
C43 C42 C35 109.7(3) . . ?
C43 C42 H42 109.6 . . ?
C41 C42 C35 109.0(3) . . ?
C41 C42 H42 109.6 . . ?
C41 C42 C43 109.4(3) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
C23 C20 C7 109.5(2) . . ?
C23 C20 C21 108.2(2) . . ?
C23 C20 C22 109.8(2) . . ?
C21 C20 C7 111.8(2) . . ?
C21 C20 C22 107.8(2) . . ?
C22 C20 C7 109.6(2) . . ?
C26 C30 H30 109.3 . . ?
C26 C30 C31 109.3(2) . . ?
C29 C30 H30 109.3 . . ?
C29 C30 C26 110.3(2) . . ?
C29 C30 C31 109.5(2) . . ?
C31 C30 H30 109.3 . . ?
H27A C27 H27B 107.9 . . ?
C24 C27 H27A 109.2 . . ?
C24 C27 H27B 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C28 C27 C24 112.1(2) . . ?
N1 C34 C35 105.3(2) . . ?
N1 C34 C37 116.3(2) . . ?
N1 C34 C36 112.6(2) . . ?
C37 C34 C35 105.7(2) . . ?
C36 C34 C35 106.7(2) . . ?
C36 C34 C37 109.5(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C37 H37A 109.3 . . ?
C34 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 C34 111.5(2) . . ?
C38 C37 H37A 109.3 . . ?
C38 C37 H37B 109.3 . . ?
C30 C26 H26A 109.4 . . ?
C30 C26 H26B 109.4 . . ?
C30 C26 C24 111.2(2) . . ?
H26A C26 H26B 108.0 . . ?
C24 C26 H26A 109.4 . . ?
C24 C26 H26B 109.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C25 C32 H32 109.5 . . ?
C33 C32 C25 109.4(2) . . ?
C33 C32 H32 109.5 . . ?
C33 C32 C31 109.3(2) . . ?
C31 C32 C25 109.5(2) . . ?
C31 C32 H32 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C30 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C28 C29 C30 110.0(2) . . ?
C28 C29 H29A 109.7 . . ?
C28 C29 H29B 109.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C24 C25 105.7(2) . . ?
N2 C24 C27 112.7(2) . . ?
N2 C24 C26 116.4(2) . . ?
C25 C24 C26 105.9(2) . . ?
C27 C24 C25 106.8(2) . . ?
C27 C24 C26 108.7(2) . . ?
C27 C28 H28 109.8 . . ?
C27 C28 C33 109.6(2) . . ?
C29 C28 C27 108.7(2) . . ?
C29 C28 H28 109.8 . . ?
C29 C28 C33 109.1(2) . . ?
C33 C28 H28 109.8 . . ?
C32 C33 C28 109.7(2) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C34 C36 H36A 109.4 . . ?
C34 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C40 C36 C34 111.4(2) . . ?
C40 C36 H36A 109.4 . . ?
C40 C36 H36B 109.4 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C38 C43 C42 109.0(2) . . ?
C38 C43 H43A 109.9 . . ?
C38 C43 H43B 109.9 . . ?
H39A C39 H39B 108.2 . . ?
C38 C39 H39A 109.7 . . ?
C38 C39 H39B 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
C40 C39 C38 109.9(2) . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C30 C31 H31A 109.9 . . ?
C30 C31 H31B 109.9 . . ?
C32 C31 C30 108.8(2) . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
H50A C50 H50B 109.3 . . ?
C49 C50 H50A 111.4 . . ?
C49 C50 H50B 111.4 . . ?
C51 C50 H50A 111.4 . . ?
C51 C50 H50B 111.4 . . ?
C51 C50 C49 101.9(3) . . ?
C42 C41 H41A 109.8 . . ?
C42 C41 H41B 109.8 . . ?
C42 C41 C40 109.5(2) . . ?
H41A C41 H41B 108.2 . . ?
C40 C41 H41A 109.8 . . ?
C40 C41 H41B 109.8 . . ?
O7 C64 H64A 110.6 . . ?
O7 C64 H64B 110.6 . . ?
O7 C64 C65 105.8(2) . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 H64A 110.6 . . ?
C65 C64 H64B 110.6 . . ?
C50 C49 H49A 111.2 . . ?
C50 C49 H49B 111.2 . . ?
H49A C49 H49B 109.1 . . ?
C48 C49 C50 102.7(3) . . ?
C48 C49 H49A 111.2 . . ?
C48 C49 H49B 111.2 . . ?
C37 C38 H38 109.5 . . ?
C43 C38 C37 109.2(2) . . ?
C43 C38 C39 109.7(3) . . ?
C43 C38 H38 109.5 . . ?
C39 C38 C37 109.4(2) . . ?
C39 C38 H38 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54A 111.7 . . ?
C53 C54 H54B 111.7 . . ?
C55 C54 H54A 111.7 . . ?
C55 C54 H54B 111.7 . . ?
C55 C54 C53 100.4(3) . . ?
O7 C67 H67A 110.3 . . ?
O7 C67 H67B 110.3 . . ?
O7 C67 C66 107.0(3) . . ?
H67A C67 H67B 108.6 . . ?
C66 C67 H67A 110.3 . . ?
C66 C67 H67B 110.3 . . ?
O4 C52 H52A 110.5 . . ?
O4 C52 H52B 110.5 . . ?
O4 C52 C53 106.2(2) . . ?
H52A C52 H52B 108.7 . . ?
C53 C52 H52A 110.5 . . ?
C53 C52 H52B 110.5 . . ?
C54 C53 H53A 111.3 . . ?
C54 C53 H53B 111.3 . . ?
C52 C53 C54 102.1(3) . . ?
C52 C53 H53A 111.3 . . ?
C52 C53 H53B 111.3 . . ?
H53A C53 H53B 109.2 . . ?
C36 C40 H40 109.5 . . ?
C39 C40 C36 109.4(2) . . ?
C39 C40 C41 109.6(3) . . ?
C39 C40 H40 109.5 . . ?
C41 C40 C36 109.3(2) . . ?
C41 C40 H40 109.5 . . ?
H57A C57 H57B 109.2 . . ?
C56 C57 H57A 111.2 . . ?
C56 C57 H57B 111.2 . . ?
C56 C57 C58 102.6(3) . . ?
C58 C57 H57A 111.2 . . ?
C58 C57 H57B 111.2 . . ?
O3 C48 C49 106.4(3) . . ?
O3 C48 H48A 110.5 . . ?
O3 C48 H48B 110.5 . . ?
C49 C48 H48A 110.5 . . ?
C49 C48 H48B 110.5 . . ?
H48A C48 H48B 108.6 . . ?
O3 C51 C50 105.8(2) . . ?
O3 C51 H51A 110.6 . . ?
O3 C51 H51B 110.6 . . ?
C50 C51 H51A 110.6 . . ?
C50 C51 H51B 110.6 . . ?
H51A C51 H51B 108.7 . . ?
O6 C60 H60A 110.5 . . ?
O6 C60 H60B 110.5 . . ?
O6 C60 C61 106.2(3) . . ?
H60A C60 H60B 108.7 . . ?
C61 C60 H60A 110.5 . . ?
C61 C60 H60B 110.5 . . ?
H46A C46 H46B 108.9 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C47 C46 C45 104.4(3) . . ?
C64 C65 H65A 111.0 . . ?
C64 C65 H65B 111.0 . . ?
C64 C65 C66 103.8(3) . . ?
H65A C65 H65B 109.0 . . ?
C66 C65 H65A 111.0 . . ?
C66 C65 H65B 111.0 . . ?
O4 C55 C54 105.8(3) . . ?
O4 C55 H55A 110.6 . . ?
O4 C55 H55B 110.6 . . ?
C54 C55 H55A 110.6 . . ?
C54 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
O6 C63 H63A 110.4 . . ?
O6 C63 H63B 110.4 . . ?
O6 C63 C62 106.4(3) . . ?
H63A C63 H63B 108.6 . . ?
C62 C63 H63A 110.4 . . ?
C62 C63 H63B 110.4 . . ?
O5 C56 C57 106.1(3) . . ?
O5 C56 H56A 110.5 . . ?
O5 C56 H56B 110.5 . . ?
C57 C56 H56A 110.5 . . ?
C57 C56 H56B 110.5 . . ?
H56A C56 H56B 108.7 . . ?
O5 C59 H59A 110.0 . . ?
O5 C59 H59B 110.0 . . ?
O5 C59 C58 108.4(3) . . ?
H59A C59 H59B 108.4 . . ?
C58 C59 H59A 110.0 . . ?
C58 C59 H59B 110.0 . . ?
C46 C45 H45A 111.2 . . ?
C46 C45 H45B 111.2 . . ?
H45A C45 H45B 109.1 . . ?
C44 C45 C46 103.0(3) . . ?
C44 C45 H45A 111.2 . . ?
C44 C45 H45B 111.2 . . ?
C57 C58 C59 102.3(3) . . ?
C57 C58 H58A 111.3 . . ?
C57 C58 H58B 111.3 . . ?
C59 C58 H58A 111.3 . . ?
C59 C58 H58B 111.3 . . ?
H58A C58 H58B 109.2 . . ?
O2 C47 C46 107.4(3) . . ?
O2 C47 H47A 110.2 . . ?
O2 C47 H47B 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C63 C62 H62A 110.7 . . ?
C63 C62 H62B 110.7 . . ?
H62A C62 H62B 108.8 . . ?
C61 C62 C63 105.3(3) . . ?
C61 C62 H62A 110.7 . . ?
C61 C62 H62B 110.7 . . ?
O2 C44 C45 105.2(3) . . ?
O2 C44 H44A 110.7 . . ?
O2 C44 H44B 110.7 . . ?
C45 C44 H44A 110.7 . . ?
C45 C44 H44B 110.7 . . ?
H44A C44 H44B 108.8 . . ?
C60 C61 C62 104.8(3) . . ?
C60 C61 H61A 110.8 . . ?
C60 C61 H61B 110.8 . . ?
C62 C61 H61A 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C67 C66 H66A 110.6 . . ?
C67 C66 H66B 110.6 . . ?
C65 C66 C67 105.7(3) . . ?
C65 C66 H66A 110.6 . . ?
C65 C66 H66B 110.6 . . ?
H66A C66 H66B 108.7 . . ?

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
K1 O1 C11 K2 99.54(12) . . . . ?
K1 O1 C11 C10 -132.6(2) . . . . ?
K1 O1 C11 C4 48.7(3) . . . . ?
K1 O1 C12 K2 -100.18(13) . . . . ?
K1 O1 C12 C13 131.6(2) . . . . ?
K1 O1 C12 C5 -48.1(2) . . . . ?
K1 O3 C48 C49 169.54(19) . . . . ?
K1 O3 C51 C50 -148.6(2) . . . . ?
K1 O4 C52 C53 140.3(2) . . . . ?
K1 O4 C55 C54 -161.06(19) . . . . ?
K1 O2 C47 C46 -168.7(2) . . . . ?
K1 O2 C44 C45 160.3(2) . . . . ?
K1 N2 C5 K2 85.94(11) . . . . ?
K1 N2 C5 C12 50.0(2) . . . . ?
K1 N2 C5 C6 -130.4(3) . . . . ?
K1 N2 C24 C25 -61.0(2) . . . . ?
K1 N2 C24 C27 55.2(2) . . . . ?
K1 N2 C24 C26 -178.23(18) . . . . ?
K1 N1 C4 K2 -87.45(11) . . . . ?
K1 N1 C4 C11 -40.2(3) . . . . ?
K1 N1 C4 C3 139.7(3) . . . . ?
K1 N1 C34 C35 37.8(3) . . . . ?
K1 N1 C34 C37 -78.7(3) . . . . ?
K1 N1 C34 C36 153.72(17) . . . . ?
K1 C11 C10 C9 -60.4(4) . . . . ?
K1 C11 C10 C1 121.7(3) . . . . ?
K1 C11 C4 K2 69.54(4) . . . . ?
K1 C11 C4 N1 30.7(2) . . . . ?
K1 C11 C4 C3 -149.3(2) . . . . ?
K1 C12 C13 C9 66.7(4) . . . . ?
K1 C12 C13 C8 -116.3(3) . . . . ?
K1 C12 C5 K2 -68.87(4) . . . . ?
K1 C12 C5 N2 -40.3(2) . . . . ?
K1 C12 C5 C6 140.0(2) . . . . ?
K1 C4 C3 C2 -99.3(4) . . . . ?
K1 C5 C6 C7 103.7(3) . . . . ?
K2 O1 C11 K1 -99.54(12) . . . . ?
K2 O1 C11 C10 127.9(2) . . . . ?
K2 O1 C11 C4 -50.8(2) . . . . ?
K2 O1 C12 K1 100.18(13) . . . . ?
K2 O1 C12 C13 -128.2(2) . . . . ?
K2 O1 C12 C5 52.1(2) . . . . ?
K2 O7 C64 C65 -143.0(2) . . . . ?
K2 O7 C67 C66 152.9(2) . . . . ?
K2 O5 C56 C57 118.8(2) . . . . ?
K2 O5 C59 C58 -141.8(3) . . . . ?
K2 O6 C60 C61 -121.9(3) . . . . ?
K2 O6 C63 C62 124.3(3) . . . . ?
K2 N2 C5 K1 -85.94(11) . . . . ?
K2 N2 C5 C12 -36.0(3) . . . . ?
K2 N2 C5 C6 143.7(3) . . . . ?
K2 N2 C24 C25 34.8(3) . . . . ?
K2 N2 C24 C27 151.05(17) . . . . ?
K2 N2 C24 C26 -82.4(3) . . . . ?
K2 N1 C4 K1 87.45(11) . . . . ?
K2 N1 C4 C11 47.2(3) . . . . ?
K2 N1 C4 C3 -132.9(3) . . . . ?
K2 N1 C34 C35 -60.4(2) . . . . ?
K2 N1 C34 C37 -176.95(18) . . . . ?
K2 N1 C34 C36 55.5(3) . . . . ?
K2 C11 C10 C9 60.5(4) . . . . ?
K2 C11 C10 C1 -117.3(3) . . . . ?
K2 C11 C4 K1 -69.54(4) . . . . ?
K2 C11 C4 N1 -38.9(2) . . . . ?
K2 C11 C4 C3 141.2(2) . . . . ?
K2 C12 C13 C9 -51.5(4) . . . . ?
K2 C12 C13 C8 125.4(3) . . . . ?
K2 C12 C5 K1 68.87(4) . . . . ?
K2 C12 C5 N2 28.6(2) . . . . ?
K2 C12 C5 C6 -151.1(2) . . . . ?
K2 C4 C3 C2 98.1(3) . . . . ?
K2 C5 C6 C7 -93.1(4) . . . . ?
O1 C11 C10 C9 -0.8(4) . . . . ?
O1 C11 C10 C1 -178.6(2) . . . . ?
O1 C11 C4 K1 -33.81(18) . . . . ?
O1 C11 C4 K2 35.73(18) . . . . ?
O1 C11 C4 N1 -3.1(4) . . . . ?
O1 C11 C4 C3 176.9(2) . . . . ?
O1 C12 C13 C9 4.9(4) . . . . ?
O1 C12 C13 C8 -178.2(2) . . . . ?
O1 C12 C5 K1 34.66(18) . . . . ?
O1 C12 C5 K2 -34.21(17) . . . . ?
O1 C12 C5 N2 -5.6(3) . . . . ?
O1 C12 C5 C6 174.7(2) . . . . ?
O7 C64 C65 C66 -28.6(4) . . . . ?
O7 C67 C66 C65 -0.1(4) . . . . ?
O5 C59 C58 C57 20.7(4) . . . . ?
O6 C60 C61 C62 -30.4(5) . . . . ?
O6 C63 C62 C61 -4.4(5) . . . . ?
O4 C52 C53 C54 27.0(3) . . . . ?
N2 C5 C6 C7 -174.3(3) . . . . ?
N1 C4 C3 C2 -177.4(3) . . . . ?
N1 C34 C37 C38 175.7(2) . . . . ?
N1 C34 C36 C40 -173.3(2) . . . . ?
C11 O1 C12 K1 -129.1(3) . . . . ?
C11 O1 C12 K2 130.7(3) . . . . ?
C11 O1 C12 C13 2.5(4) . . . . ?
C11 O1 C12 C5 -177.2(2) . . . . ?
C11 C10 C9 C13 7.1(4) . . . . ?
C11 C10 C9 C14 129.1(3) . . . . ?
C11 C10 C9 C15 -112.4(3) . . . . ?
C11 C10 C1 C2 1.2(4) . . . . ?
C11 C4 C3 C2 2.5(4) . . . . ?
C10 C11 C4 K1 147.5(3) . . . . ?
C10 C11 C4 K2 -142.9(3) . . . . ?
C10 C11 C4 N1 178.2(3) . . . . ?
C10 C11 C4 C3 -1.7(4) . . . . ?
C12 O1 C11 K1 128.0(3) . . . . ?
C12 O1 C11 K2 -132.4(3) . . . . ?
C12 O1 C11 C10 -4.5(4) . . . . ?
C12 O1 C11 C4 176.8(2) . . . . ?
C12 C13 C9 C10 -9.1(4) . . . . ?
C12 C13 C9 C14 -130.6(3) . . . . ?
C12 C13 C9 C15 110.3(3) . . . . ?
C12 C13 C8 C7 2.2(4) . . . . ?
C12 C5 C6 C7 5.3(4) . . . . ?
C4 N1 C34 C35 177.0(2) . . . . ?
C4 N1 C34 C37 60.4(3) . . . . ?
C4 N1 C34 C36 -67.1(3) . . . . ?
C4 C11 C10 C9 177.7(3) . . . . ?
C4 C11 C10 C1 -0.1(4) . . . . ?
C4 C3 C2 C1 -1.6(4) . . . . ?
C4 C3 C2 C16 177.8(3) . . . . ?
C13 C12 C5 K1 -145.0(3) . . . . ?
C13 C12 C5 K2 146.2(3) . . . . ?
C13 C12 C5 N2 174.7(3) . . . . ?
C13 C12 C5 C6 -5.0(4) . . . . ?
C5 N2 C24 C25 178.8(2) . . . . ?
C5 N2 C24 C27 -65.0(3) . . . . ?
C5 N2 C24 C26 61.6(3) . . . . ?
C5 C12 C13 C9 -175.6(2) . . . . ?
C5 C12 C13 C8 1.4(4) . . . . ?
C6 C7 C8 C13 -1.7(4) . . . . ?
C6 C7 C20 C23 61.5(3) . . . . ?
C6 C7 C20 C21 -178.6(3) . . . . ?
C6 C7 C20 C22 -59.0(3) . . . . ?
C3 C2 C1 C10 -0.4(4) . . . . ?
C3 C2 C16 C19 -179.9(2) . . . . ?
C3 C2 C16 C17 60.0(3) . . . . ?
C3 C2 C16 C18 -59.8(3) . . . . ?
C25 C32 C33 C28 58.9(3) . . . . ?
C25 C32 C31 C30 -59.0(3) . . . . ?
C9 C10 C1 C2 -176.6(3) . . . . ?
C9 C13 C8 C7 179.2(2) . . . . ?
C1 C10 C9 C13 -175.1(2) . . . . ?
C1 C10 C9 C14 -53.2(3) . . . . ?
C1 C10 C9 C15 65.3(3) . . . . ?
C1 C2 C16 C19 -0.5(4) . . . . ?
C1 C2 C16 C17 -120.7(3) . . . . ?
C1 C2 C16 C18 119.6(3) . . . . ?
C8 C7 C6 C5 -2.3(4) . . . . ?
C8 C7 C20 C23 -118.6(3) . . . . ?
C8 C7 C20 C21 1.3(4) . . . . ?
C8 C7 C20 C22 120.8(3) . . . . ?
C8 C13 C9 C10 174.0(2) . . . . ?
C8 C13 C9 C14 52.5(3) . . . . ?
C8 C13 C9 C15 -66.6(3) . . . . ?
C16 C2 C1 C10 -179.8(3) . . . . ?
C35 C42 C43 C38 -58.7(3) . . . . ?
C35 C42 C41 C40 59.4(3) . . . . ?
C35 C34 C37 C38 59.4(3) . . . . ?
C35 C34 C36 C40 -58.2(3) . . . . ?
C42 C35 C34 N1 178.0(2) . . . . ?
C42 C35 C34 C37 -58.4(3) . . . . ?
C42 C35 C34 C36 58.1(3) . . . . ?
C42 C43 C38 C37 59.9(3) . . . . ?
C42 C43 C38 C39 -60.0(3) . . . . ?
C42 C41 C40 C36 -60.2(3) . . . . ?
C42 C41 C40 C39 59.6(3) . . . . ?
C20 C7 C6 C5 177.5(2) . . . . ?
C20 C7 C8 C13 178.4(3) . . . . ?
C30 C26 C24 N2 176.5(2) . . . . ?
C30 C26 C24 C25 59.4(3) . . . . ?
C30 C26 C24 C27 -55.1(3) . . . . ?
C30 C29 C28 C27 60.2(3) . . . . ?
C30 C29 C28 C33 -59.2(3) . . . . ?
C27 C28 C33 C32 -59.1(3) . . . . ?
C34 N1 C4 K1 -143.2(3) . . . . ?
C34 N1 C4 K2 129.4(3) . . . . ?
C34 N1 C4 C11 176.6(2) . . . . ?
C34 N1 C4 C3 -3.5(5) . . . . ?
C34 C35 C42 C43 59.8(3) . . . . ?
C34 C35 C42 C41 -59.9(3) . . . . ?
C34 C37 C38 C43 -62.3(3) . . . . ?
C34 C37 C38 C39 57.7(3) . . . . ?
C34 C36 C40 C39 -59.0(3) . . . . ?
C34 C36 C40 C41 60.9(3) . . . . ?
C37 C34 C36 C40 55.7(3) . . . . ?
C26 C30 C29 C28 -60.3(3) . . . . ?
C26 C30 C31 C32 60.6(3) . . . . ?
C32 C25 C24 N2 177.6(2) . . . . ?
C32 C25 C24 C27 57.4(3) . . . . ?
C32 C25 C24 C26 -58.3(3) . . . . ?
C29 C30 C26 C24 57.9(3) . . . . ?
C29 C30 C31 C32 -60.3(3) . . . . ?
C29 C28 C33 C32 59.8(3) . . . . ?
C24 N2 C5 K1 125.3(3) . . . . ?
C24 N2 C5 K2 -148.8(3) . . . . ?
C24 N2 C5 C12 175.2(2) . . . . ?
C24 N2 C5 C6 -5.1(4) . . . . ?
C24 C25 C32 C33 -59.8(3) . . . . ?
C24 C25 C32 C31 60.0(3) . . . . ?
C24 C27 C28 C29 -59.5(3) . . . . ?
C24 C27 C28 C33 59.6(3) . . . . ?
C28 C27 C24 N2 -172.9(2) . . . . ?
C28 C27 C24 C25 -57.4(3) . . . . ?
C28 C27 C24 C26 56.5(3) . . . . ?
C33 C32 C31 C30 60.9(3) . . . . ?
C36 C34 C37 C38 -55.2(3) . . . . ?
C43 C42 C41 C40 -60.6(3) . . . . ?
C31 C30 C26 C24 -62.5(3) . . . . ?
C31 C30 C29 C28 60.0(3) . . . . ?
C31 C32 C33 C28 -60.9(3) . . . . ?
C50 C49 C48 O3 -26.0(3) . . . . ?
C41 C42 C43 C38 60.8(3) . . . . ?
C64 O7 C67 C66 -18.6(4) . . . . ?
C64 C65 C66 C67 17.2(4) . . . . ?
C49 C50 C51 O3 -33.4(3) . . . . ?
C38 C39 C40 C36 60.9(3) . . . . ?
C38 C39 C40 C41 -58.9(3) . . . . ?
C67 O7 C64 C65 29.9(3) . . . . ?
C52 O4 C55 C54 -22.1(4) . . . . ?
C53 C54 C55 O4 37.9(3) . . . . ?
C40 C39 C38 C37 -60.3(3) . . . . ?
C40 C39 C38 C43 59.4(3) . . . . ?
C48 O3 C51 C50 17.9(3) . . . . ?
C51 O3 C48 C49 5.4(3) . . . . ?
C51 C50 C49 C48 35.6(3) . . . . ?
C60 O6 C63 C62 -14.5(4) . . . . ?
C46 C45 C44 O2 32.8(4) . . . . ?
C55 O4 C52 C53 -3.5(3) . . . . ?
C55 C54 C53 C52 -38.7(3) . . . . ?
C63 O6 C60 C61 28.3(4) . . . . ?
C63 C62 C61 C60 21.0(5) . . . . ?
C56 O5 C59 C58 0.0(4) . . . . ?
C56 C57 C58 C59 -32.0(4) . . . . ?
C59 O5 C56 C57 -21.1(4) . . . . ?
C45 C46 C47 O2 -2.9(4) . . . . ?
C58 C57 C56 O5 33.4(3) . . . . ?
C47 O2 C44 C45 -36.0(3) . . . . ?
C47 C46 C45 C44 -17.7(4) . . . . ?
C44 O2 C47 C46 24.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

