# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Th(BIMA)4
_database_code_depnum_ccdc_archive 'CCDC 1811106'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(BIMA)4
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H68 N8 Th'
_chemical_formula_weight         796.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.3830(4)
_cell_length_b                   11.3585(5)
_cell_length_c                   17.4827(8)
_cell_angle_alpha                89.777(2)
_cell_angle_beta                 89.404(2)
_cell_angle_gamma                63.760(2)
_cell_volume                     1849.26(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.37

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_F_000             812
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.063
_shelx_estimated_absorpt_T_min   0.497
_shelx_estimated_absorpt_T_max   0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            53843
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         25.386
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6800
_reflns_number_gt                6697
_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    'SHELXT(Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0093P)²+0.9441P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6800
_refine_ls_number_parameters     390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0110
_refine_ls_R_factor_gt           0.0107
_refine_ls_wR_factor_ref         0.0274
_refine_ls_wR_factor_gt          0.0273
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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
C1 C 0.90436(19) 1.03229(17) 0.26590(10) 0.0213(4) Uani 1 1 d . . . . .
H1A H 0.9725 0.9446 0.2830 0.032 Uiso 1 1 calc R U . . .
H1B H 0.9461 1.0938 0.2732 0.032 Uiso 1 1 calc R U . . .
H1C H 0.8837 1.0291 0.2116 0.032 Uiso 1 1 calc R U . . .
C2 C 0.76588(17) 1.07789(15) 0.31233(9) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.6919 1.1582 0.2872 0.018 Uiso 1 1 calc R U . . .
C3 C 0.78833(19) 1.11561(16) 0.39341(9) 0.0206(4) Uani 1 1 d . . . . .
H3A H 0.6986 1.1448 0.4228 0.031 Uiso 1 1 calc R U . . .
H3B H 0.8171 1.1869 0.3908 0.031 Uiso 1 1 calc R U . . .
H3C H 0.8636 1.0393 0.4185 0.031 Uiso 1 1 calc R U . . .
C4 C 0.57804(16) 1.00678(15) 0.32604(8) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.46859(18) 1.14269(16) 0.35154(10) 0.0211(4) Uani 1 1 d . . . . .
H5A H 0.5116 1.2039 0.3480 0.032 Uiso 1 1 calc R U . . .
H5B H 0.4394 1.1387 0.4046 0.032 Uiso 1 1 calc R U . . .
H5C H 0.3844 1.1730 0.3185 0.032 Uiso 1 1 calc R U . . .
C6 C 0.34268(18) 0.85070(17) 0.28697(10) 0.0200(4) Uani 1 1 d . . . . .
H6A H 0.3368 0.8810 0.2340 0.030 Uiso 1 1 calc R U . . .
H6B H 0.2477 0.8626 0.3044 0.030 Uiso 1 1 calc R U . . .
H6C H 0.4107 0.7575 0.2898 0.030 Uiso 1 1 calc R U . . .
C7 C 0.39373(17) 0.92985(16) 0.33780(9) 0.0173(3) Uani 1 1 d . . . . .
H7 H 0.3269 1.0250 0.3312 0.021 Uiso 1 1 calc R U . . .
C8 C 0.3895(2) 0.89411(18) 0.42183(10) 0.0251(4) Uani 1 1 d . . . . .
H8A H 0.4554 0.8013 0.4296 0.038 Uiso 1 1 calc R U . . .
H8B H 0.2917 0.9095 0.4359 0.038 Uiso 1 1 calc R U . . .
H8C H 0.4186 0.9486 0.4539 0.038 Uiso 1 1 calc R U . . .
C9 C 0.51246(19) 0.50799(18) 0.36563(10) 0.0229(4) Uani 1 1 d . . . . .
H9A H 0.4541 0.5945 0.3882 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5201 0.4395 0.4021 0.034 Uiso 1 1 calc R U . . .
H9C H 0.4670 0.4986 0.3187 0.034 Uiso 1 1 calc R U . . .
C10 C 0.66290(17) 0.49451(15) 0.34664(9) 0.0159(3) Uani 1 1 d . . . . .
H10 H 0.7235 0.4025 0.3290 0.019 Uiso 1 1 calc R U . . .
C11 C 0.72941(19) 0.51735(18) 0.41853(10) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.8286 0.5012 0.4076 0.035 Uiso 1 1 calc R U . . .
H11B H 0.7286 0.4574 0.4588 0.035 Uiso 1 1 calc R U . . .
H11C H 0.6739 0.6082 0.4357 0.035 Uiso 1 1 calc R U . . .
C12 C 0.65269(15) 0.55421(14) 0.21285(9) 0.0120(3) Uani 1 1 d . . . . .
C13 C 0.63830(19) 0.43145(16) 0.18981(10) 0.0198(4) Uani 1 1 d . . . . .
H13A H 0.6768 0.3655 0.2303 0.030 Uiso 1 1 calc R U . . .
H13B H 0.6921 0.3961 0.1422 0.030 Uiso 1 1 calc R U . . .
H13C H 0.5368 0.4537 0.1820 0.030 Uiso 1 1 calc R U . . .
C14 C 0.49409(18) 0.65452(17) 0.05511(9) 0.0194(4) Uani 1 1 d . . . . .
H14A H 0.4542 0.6051 0.0852 0.029 Uiso 1 1 calc R U . . .
H14B H 0.4915 0.6360 0.0006 0.029 Uiso 1 1 calc R U . . .
H14C H 0.4370 0.7487 0.0644 0.029 Uiso 1 1 calc R U . . .
C15 C 0.64962(16) 0.61357(15) 0.07881(9) 0.0139(3) Uani 1 1 d . . . . .
H15 H 0.7051 0.5171 0.0696 0.017 Uiso 1 1 calc R U . . .
C16 C 0.71570(18) 0.68338(17) 0.02925(9) 0.0172(3) Uani 1 1 d . . . . .
H16A H 0.6588 0.7785 0.0344 0.026 Uiso 1 1 calc R U . . .
H16B H 0.7166 0.6580 -0.0243 0.026 Uiso 1 1 calc R U . . .
H16C H 0.8143 0.6586 0.0458 0.026 Uiso 1 1 calc R U . . .
C17 C 1.01950(19) 0.41057(17) 0.13731(10) 0.0223(4) Uani 1 1 d . . . . .
H17A H 0.9196 0.4244 0.1349 0.034 Uiso 1 1 calc R U . . .
H17B H 1.0816 0.3289 0.1107 0.034 Uiso 1 1 calc R U . . .
H17C H 1.0284 0.4844 0.1127 0.034 Uiso 1 1 calc R U . . .
C18 C 1.06435(17) 0.40134(15) 0.22033(9) 0.0162(3) Uani 1 1 d . . . . .
H18 H 1.1681 0.3818 0.2218 0.019 Uiso 1 1 calc R U . . .
C19 C 1.04617(19) 0.28846(16) 0.25906(11) 0.0244(4) Uani 1 1 d . . . . .
H19A H 1.0750 0.2823 0.3127 0.037 Uiso 1 1 calc R U . . .
H19B H 1.1065 0.2060 0.2328 0.037 Uiso 1 1 calc R U . . .
H19C H 0.9454 0.3048 0.2565 0.037 Uiso 1 1 calc R U . . .
C20 C 1.02098(16) 0.55253(15) 0.32597(9) 0.0127(3) Uani 1 1 d . . . . .
C21 C 1.15822(17) 0.45826(16) 0.36505(10) 0.0199(4) Uani 1 1 d . . . . .
H21A H 1.1361 0.4047 0.4022 0.030 Uiso 1 1 calc R U . . .
H21B H 1.2008 0.5083 0.3916 0.030 Uiso 1 1 calc R U . . .
H21C H 1.2263 0.4010 0.3266 0.030 Uiso 1 1 calc R U . . .
C22 C 1.07016(18) 0.76244(17) 0.43005(10) 0.0209(4) Uani 1 1 d . . . . .
H22A H 1.1614 0.6994 0.4075 0.031 Uiso 1 1 calc R U . . .
H22B H 1.0868 0.7853 0.4818 0.031 Uiso 1 1 calc R U . . .
H22C H 1.0295 0.8418 0.3985 0.031 Uiso 1 1 calc R U . . .
C23 C 0.96516(17) 0.70120(15) 0.43383(9) 0.0155(3) Uani 1 1 d . . . . .
H23 H 1.0109 0.6182 0.4641 0.019 Uiso 1 1 calc R U . . .
C24 C 0.82653(18) 0.79249(16) 0.47450(9) 0.0189(4) Uani 1 1 d . . . . .
H24A H 0.7764 0.8721 0.4439 0.028 Uiso 1 1 calc R U . . .
H24B H 0.8489 0.8161 0.5248 0.028 Uiso 1 1 calc R U . . .
H24C H 0.7650 0.7480 0.4810 0.028 Uiso 1 1 calc R U . . .
C25 C 1.16702(18) 0.67651(17) 0.19170(10) 0.0207(4) Uani 1 1 d . . . . .
H25A H 1.1327 0.7188 0.2415 0.031 Uiso 1 1 calc R U . . .
H25B H 1.2640 0.6675 0.1817 0.031 Uiso 1 1 calc R U . . .
H25C H 1.1690 0.5895 0.1921 0.031 Uiso 1 1 calc R U . . .
C26 C 1.06652(17) 0.76004(17) 0.12925(9) 0.0174(3) Uani 1 1 d . . . . .
H26 H 1.0758 0.8439 0.1257 0.021 Uiso 1 1 calc R U . . .
C27 C 1.11345(19) 0.6891(2) 0.05185(10) 0.0264(4) Uani 1 1 d . . . . .
H27A H 1.1126 0.6033 0.0551 0.040 Uiso 1 1 calc R U . . .
H27B H 1.2107 0.6770 0.0391 0.040 Uiso 1 1 calc R U . . .
H27C H 1.0470 0.7419 0.0121 0.040 Uiso 1 1 calc R U . . .
C28 C 0.81016(17) 0.89669(15) 0.11593(9) 0.0147(3) Uani 1 1 d . . . . .
C29 C 0.8379(2) 0.97371(19) 0.05185(10) 0.0252(4) Uani 1 1 d . . . . .
H29A H 0.8317 0.9363 0.0024 0.038 Uiso 1 1 calc R U . . .
H29B H 0.9339 0.9689 0.0575 0.038 Uiso 1 1 calc R U . . .
H29C H 0.7658 1.0656 0.0544 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5381(2) 1.16948(16) 0.14402(10) 0.0247(4) Uani 1 1 d . . . . .
H30A H 0.5201 1.1707 0.1992 0.037 Uiso 1 1 calc R U . . .
H30B H 0.4572 1.2423 0.1197 0.037 Uiso 1 1 calc R U . . .
H30C H 0.6263 1.1788 0.1347 0.037 Uiso 1 1 calc R U . . .
C31 C 0.55466(17) 1.03920(15) 0.11035(9) 0.0164(3) Uani 1 1 d . . . . .
H31 H 0.5679 1.0412 0.0537 0.020 Uiso 1 1 calc R U . . .
C32 C 0.41838(18) 1.02450(17) 0.12632(10) 0.0201(4) Uani 1 1 d . . . . .
H32A H 0.4298 0.9397 0.1068 0.030 Uiso 1 1 calc R U . . .
H32B H 0.3373 1.0954 0.1009 0.030 Uiso 1 1 calc R U . . .
H32C H 0.4001 1.0290 0.1816 0.030 Uiso 1 1 calc R U . . .
N1 N 0.71433(13) 0.97624(12) 0.31100(7) 0.0119(3) Uani 1 1 d . . . . .
N2 N 0.53912(13) 0.90973(12) 0.31580(7) 0.0125(3) Uani 1 1 d . . . . .
N3 N 0.66185(13) 0.58432(12) 0.28527(7) 0.0117(3) Uani 1 1 d . . . . .
N4 N 0.66071(13) 0.63813(12) 0.16064(7) 0.0114(3) Uani 1 1 d . . . . .
N5 N 0.98014(13) 0.52745(12) 0.25896(7) 0.0125(3) Uani 1 1 d . . . . .
N6 N 0.93304(13) 0.66823(12) 0.35729(7) 0.0125(3) Uani 1 1 d . . . . .
N7 N 0.91637(14) 0.79316(13) 0.14946(7) 0.0136(3) Uani 1 1 d . . . . .
N8 N 0.67898(14) 0.92634(12) 0.14178(7) 0.0130(3) Uani 1 1 d . . . . .
Th1 Th 0.76029(2) 0.75237(2) 0.24822(2) 0.00743(2) Uani 1 1 d . . . . .


_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
C1 C2 1.522(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.4721(19) . ?
C2 C3 1.532(2) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.323(2) . ?
C4 N2 1.344(2) . ?
C4 C5 1.522(2) . ?
C4 Th1 2.9873(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.522(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.4705(19) . ?
C7 C8 1.528(2) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.533(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.474(2) . ?
C10 C11 1.518(2) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.328(2) . ?
C12 N4 1.346(2) . ?
C12 C13 1.523(2) . ?
C12 Th1 2.9909(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.531(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.4740(19) . ?
C15 C16 1.521(2) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.4698(19) . ?
C18 C19 1.530(2) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.324(2) . ?
C20 N6 1.340(2) . ?
C20 C21 1.520(2) . ?
C20 Th1 2.9911(15) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.531(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.4717(19) . ?
C23 C24 1.522(2) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.524(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 N7 1.4723(19) . ?
C26 C27 1.538(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 N8 1.325(2) . ?
C28 N7 1.343(2) . ?
C28 C29 1.520(2) . ?
C28 Th1 3.0000(15) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.531(2) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N8 1.469(2) . ?
C31 C32 1.519(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Th1 2.6146(12) . ?
N2 Th1 2.4889(12) . ?
N3 Th1 2.6095(12) . ?
N4 Th1 2.5163(12) . ?
N5 Th1 2.5731(12) . ?
N6 Th1 2.5115(13) . ?
N7 Th1 2.5340(12) . ?
N8 Th1 2.5708(13) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 109.73(12) . . ?
N1 C2 C3 113.17(13) . . ?
C1 C2 C3 110.16(14) . . ?
N1 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 115.66(13) . . ?
N1 C4 C5 123.56(14) . . ?
N2 C4 C5 120.77(14) . . ?
N1 C4 Th1 60.95(8) . . ?
N2 C4 Th1 55.61(7) . . ?
C5 C4 Th1 168.95(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 111.19(13) . . ?
N2 C7 C8 110.40(13) . . ?
C6 C7 C8 110.53(14) . . ?
N2 C7 H7 108.2 . . ?
C6 C7 H7 108.2 . . ?
C8 C7 H7 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.55(13) . . ?
N3 C10 C9 112.64(13) . . ?
C11 C10 C9 109.34(14) . . ?
N3 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C9 C10 H10 108.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 115.36(13) . . ?
N3 C12 C13 122.69(14) . . ?
N4 C12 C13 121.92(14) . . ?
N3 C12 Th1 60.60(8) . . ?
N4 C12 Th1 56.66(7) . . ?
C13 C12 Th1 165.26(11) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 110.94(12) . . ?
N4 C15 C14 112.04(12) . . ?
C16 C15 C14 110.00(13) . . ?
N4 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C14 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 109.81(13) . . ?
N5 C18 C19 112.07(13) . . ?
C17 C18 C19 109.28(14) . . ?
N5 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 115.29(13) . . ?
N5 C20 C21 122.96(14) . . ?
N6 C20 C21 121.75(14) . . ?
N5 C20 Th1 59.01(8) . . ?
N6 C20 Th1 56.41(8) . . ?
C21 C20 Th1 175.71(11) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 109.92(13) . . ?
N6 C23 C22 111.81(13) . . ?
C24 C23 C22 110.78(13) . . ?
N6 C23 H23 108.1 . . ?
C24 C23 H23 108.1 . . ?
C22 C23 H23 108.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N7 C26 C25 110.46(13) . . ?
N7 C26 C27 112.97(13) . . ?
C25 C26 C27 109.66(14) . . ?
N7 C26 H26 107.9 . . ?
C25 C26 H26 107.9 . . ?
C27 C26 H26 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N8 C28 N7 115.47(14) . . ?
N8 C28 C29 122.09(15) . . ?
N7 C28 C29 122.44(14) . . ?
N8 C28 Th1 58.56(8) . . ?
N7 C28 Th1 57.06(8) . . ?
C29 C28 Th1 177.01(11) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 C32 109.87(13) . . ?
N8 C31 C30 112.11(13) . . ?
C32 C31 C30 109.07(14) . . ?
N8 C31 H31 108.6 . . ?
C32 C31 H31 108.6 . . ?
C30 C31 H31 108.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 N1 C2 120.50(13) . . ?
C4 N1 Th1 92.80(9) . . ?
C2 N1 Th1 143.03(10) . . ?
C4 N2 C7 119.83(13) . . ?
C4 N2 Th1 97.92(9) . . ?
C7 N2 Th1 141.91(10) . . ?
C12 N3 C10 119.59(12) . . ?
C12 N3 Th1 93.08(9) . . ?
C10 N3 Th1 142.71(9) . . ?
C12 N4 C15 119.18(12) . . ?
C12 N4 Th1 96.81(9) . . ?
C15 N4 Th1 141.22(9) . . ?
C20 N5 C18 120.46(13) . . ?
C20 N5 Th1 94.82(9) . . ?
C18 N5 Th1 144.70(10) . . ?
C20 N6 C23 119.13(13) . . ?
C20 N6 Th1 97.21(9) . . ?
C23 N6 Th1 143.66(10) . . ?
C28 N7 C26 119.27(13) . . ?
C28 N7 Th1 96.53(9) . . ?
C26 N7 Th1 143.01(10) . . ?
C28 N8 C31 120.26(13) . . ?
C28 N8 Th1 95.35(9) . . ?
C31 N8 Th1 144.01(10) . . ?
N2 Th1 N6 101.08(4) . . ?
N2 Th1 N4 101.48(4) . . ?
N6 Th1 N4 131.40(4) . . ?
N2 Th1 N7 130.21(4) . . ?
N6 Th1 N7 100.28(4) . . ?
N4 Th1 N7 96.99(4) . . ?
N2 Th1 N8 84.36(4) . . ?
N6 Th1 N8 141.56(4) . . ?
N4 Th1 N8 83.16(4) . . ?
N7 Th1 N8 52.45(4) . . ?
N2 Th1 N5 143.92(4) . . ?
N6 Th1 N5 52.52(4) . . ?
N4 Th1 N5 85.56(4) . . ?
N7 Th1 N5 82.88(4) . . ?
N8 Th1 N5 131.73(4) . . ?
N2 Th1 N3 82.94(4) . . ?
N6 Th1 N3 88.96(4) . . ?
N4 Th1 N3 52.27(4) . . ?
N7 Th1 N3 141.75(4) . . ?
N8 Th1 N3 129.44(4) . . ?
N5 Th1 N3 73.58(4) . . ?
N2 Th1 N1 52.45(4) . . ?
N6 Th1 N1 80.79(4) . . ?
N4 Th1 N1 145.16(4) . . ?
N7 Th1 N1 87.87(4) . . ?
N8 Th1 N1 72.61(4) . . ?
N5 Th1 N1 129.27(4) . . ?
N3 Th1 N1 130.36(4) . . ?
N2 Th1 C4 26.47(4) . . ?
N6 Th1 C4 93.56(4) . . ?
N4 Th1 C4 123.24(4) . . ?
N7 Th1 C4 108.12(4) . . ?
N8 Th1 C4 74.45(4) . . ?
N5 Th1 C4 146.04(4) . . ?
N3 Th1 C4 108.24(4) . . ?
N1 Th1 C4 26.26(4) . . ?
N2 Th1 C20 124.57(4) . . ?
N6 Th1 C20 26.38(4) . . ?
N4 Th1 C20 109.41(4) . . ?
N7 Th1 C20 90.70(4) . . ?
N8 Th1 C20 142.81(4) . . ?
N5 Th1 C20 26.18(4) . . ?
N3 Th1 C20 81.33(4) . . ?
N1 Th1 C20 104.98(4) . . ?
C4 Th1 C20 119.94(4) . . ?
N2 Th1 C12 96.16(4) . . ?
N6 Th1 C12 108.58(4) . . ?
N4 Th1 C12 26.54(4) . . ?
N7 Th1 C12 118.39(4) . . ?
N8 Th1 C12 108.59(4) . . ?
N5 Th1 C12 74.46(4) . . ?
N3 Th1 C12 26.32(4) . . ?
N1 Th1 C12 148.61(4) . . ?
C4 Th1 C12 122.48(4) . . ?
C20 Th1 C12 92.35(4) . . ?
N2 Th1 C28 107.08(4) . . ?
N6 Th1 C28 121.87(4) . . ?
N4 Th1 C28 91.13(4) . . ?
N7 Th1 C28 26.41(4) . . ?
N8 Th1 C28 26.09(4) . . ?
N5 Th1 C28 108.12(4) . . ?
N3 Th1 C28 143.40(4) . . ?
N1 Th1 C28 78.08(4) . . ?
C4 Th1 C28 90.41(4) . . ?
C20 Th1 C28 116.83(4) . . ?
C12 Th1 C28 117.36(4) . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_Th(ptolylN3CH2TMS)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811107'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT412_Th(ptolylN3CH2TMS)(BIMA)3 
;
PROBLEM: Short Intra XH3 .. XHn   H5C      ..H7        ..       1.63 Ang.
RESPONSE: Due to unresolved disorder in isopropyl group, idealized hydrogens are unrealistically close
;
_vrf_PLAT220_Th(ptolylN3CH2TMS)(BIMA)3 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.8 Ratio
RESPONSE: Due to unresolved disorder in isopropyl group
;
# Added during the CSD deposition process: Thursday 14 December 2017 01:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(ptolylN3CH2SiMe3)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H69 N9 Si Th'
_chemical_formula_weight         876.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.9023(9)
_cell_length_b                   11.4723(6)
_cell_length_c                   21.7432(12)
_cell_angle_alpha                90
_cell_angle_beta                 95.127(3)
_cell_angle_gamma                90
_cell_volume                     4199.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9046
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.613
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            15081
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.210
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             15081
_reflns_number_gt                13811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          'Refined as a 2-component twin.,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)+(0.0236P)²+12.8275P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15081
_refine_ls_number_parameters     437
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3576(4) 0.2579(6) 0.2729(3) 0.0387(16) Uani 1 1 d . . . . .
H1A H 0.3459 0.3305 0.2501 0.058 Uiso 1 1 calc R U . . .
H1B H 0.3660 0.1949 0.2438 0.058 Uiso 1 1 calc R U . . .
H1C H 0.4057 0.2681 0.3011 0.058 Uiso 1 1 calc R U . . .
C2 C 0.2883(4) 0.2272(5) 0.3097(3) 0.0339(15) Uani 1 1 d . . . . .
H2 H 0.3033 0.1561 0.3348 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2146(4) 0.1979(6) 0.2671(3) 0.0426(17) Uani 1 1 d . . . . .
H3A H 0.1708 0.1783 0.2918 0.064 Uiso 1 1 calc R U . . .
H3B H 0.2258 0.1313 0.2410 0.064 Uiso 1 1 calc R U . . .
H3C H 0.1997 0.2654 0.2409 0.064 Uiso 1 1 calc R U . . .
C4 C 0.2552(3) 0.3002(6) 0.4098(3) 0.0378(16) Uani 1 1 d . . . . .
C5 C 0.2448(5) 0.1750(7) 0.4321(4) 0.055(2) Uani 1 1 d . . . . .
H5A H 0.2966 0.1434 0.4478 0.083 Uiso 1 1 calc R U . . .
H5B H 0.2222 0.1270 0.3976 0.083 Uiso 1 1 calc R U . . .
H5C H 0.2090 0.1745 0.4651 0.083 Uiso 1 1 calc R U . . .
C6 C 0.2956(6) 0.3904(11) 0.5532(3) 0.095(4) Uani 1 1 d . . . . .
H6A H 0.3199 0.4667 0.5474 0.142 Uiso 1 1 calc R U . . .
H6B H 0.3346 0.3289 0.5474 0.142 Uiso 1 1 calc R U . . .
H6C H 0.2786 0.3854 0.5951 0.142 Uiso 1 1 calc R U . . .
C7 C 0.2278(5) 0.3758(10) 0.5088(4) 0.071(3) Uani 1 1 d . U . . .
H7 H 0.2217 0.2891 0.5095 0.085 Uiso 1 1 calc R U . . .
C8 C 0.1552(7) 0.4093(15) 0.5241(5) 0.148(5) Uani 1 1 d . U . . .
H8A H 0.1475 0.3815 0.5658 0.223 Uiso 1 1 calc R U . . .
H8B H 0.1141 0.3761 0.4946 0.223 Uiso 1 1 calc R U . . .
H8C H 0.1516 0.4946 0.5230 0.223 Uiso 1 1 calc R U . . .
C9 C 0.3465(4) 0.7130(7) 0.5033(3) 0.0466(19) Uani 1 1 d . . . . .
H9A H 0.3458 0.6335 0.5198 0.070 Uiso 1 1 calc R U . . .
H9B H 0.3731 0.7650 0.5343 0.070 Uiso 1 1 calc R U . . .
H9C H 0.3751 0.7137 0.4660 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2612(4) 0.7546(6) 0.4872(3) 0.0405(17) Uani 1 1 d . . . . .
H10 H 0.2326 0.7520 0.5255 0.049 Uiso 1 1 calc R U . . .
C11 C 0.2618(5) 0.8783(6) 0.4649(4) 0.054(2) Uani 1 1 d . . . . .
H11A H 0.2938 0.8837 0.4296 0.081 Uiso 1 1 calc R U . . .
H11B H 0.2848 0.9288 0.4983 0.081 Uiso 1 1 calc R U . . .
H11C H 0.2073 0.9033 0.4523 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1426(4) 0.6679(6) 0.4348(3) 0.0324(14) Uani 1 1 d . . . . .
C13 C 0.0876(4) 0.7349(8) 0.4734(4) 0.063(3) Uani 1 1 d . . . . .
H13A H 0.0626 0.6808 0.5007 0.095 Uiso 1 1 calc R U . . .
H13B H 0.0465 0.7739 0.4462 0.095 Uiso 1 1 calc R U . . .
H13C H 0.1182 0.7934 0.4983 0.095 Uiso 1 1 calc R U . . .
C14 C -0.0068(4) 0.6460(7) 0.3260(4) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.0019 0.7283 0.3368 0.079 Uiso 1 1 calc R U . . .
H14B H -0.0639 0.6309 0.3189 0.079 Uiso 1 1 calc R U . . .
H14C H 0.0188 0.6280 0.2884 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0282(3) 0.5707(6) 0.3781(3) 0.0320(16) Uani 1 1 d . . . . .
H15 H 0.0017 0.5920 0.4158 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0142(4) 0.4444(7) 0.3663(3) 0.0425(18) Uani 1 1 d . . . . .
H16A H 0.0430 0.4197 0.3314 0.064 Uiso 1 1 calc R U . . .
H16B H -0.0428 0.4305 0.3567 0.064 Uiso 1 1 calc R U . . .
H16C H 0.0332 0.3998 0.4031 0.064 Uiso 1 1 calc R U . . .
C17 C 0.1862(5) 0.8470(6) 0.2979(4) 0.055(2) Uani 1 1 d . . . . .
H17A H 0.1591 0.7837 0.2743 0.082 Uiso 1 1 calc R U . . .
H17B H 0.1683 0.9221 0.2802 0.082 Uiso 1 1 calc R U . . .
H17C H 0.1737 0.8428 0.3410 0.082 Uiso 1 1 calc R U . . .
C18 C 0.2757(5) 0.8353(6) 0.2951(4) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.3029 0.8941 0.3237 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2976(6) 0.8602(6) 0.2296(4) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.3548 0.8485 0.2277 0.112 Uiso 1 1 calc R U . . .
H19B H 0.2839 0.9410 0.2185 0.112 Uiso 1 1 calc R U . . .
H19C H 0.2682 0.8072 0.2005 0.112 Uiso 1 1 calc R U . . .
C20 C 0.3742(5) 0.6936(7) 0.3376(4) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.4417(5) 0.7818(9) 0.3382(5) 0.087(4) Uani 1 1 d . . . . .
H21A H 0.4727 0.7675 0.3029 0.130 Uiso 1 1 calc R U . . .
H21B H 0.4762 0.7739 0.3767 0.130 Uiso 1 1 calc R U . . .
H21C H 0.4196 0.8609 0.3354 0.130 Uiso 1 1 calc R U . . .
C22 C 0.5137(4) 0.5060(9) 0.3310(4) 0.074(3) Uani 1 1 d . . . . .
H22A H 0.4837 0.4505 0.3037 0.112 Uiso 1 1 calc R U . . .
H22B H 0.5631 0.4694 0.3484 0.112 Uiso 1 1 calc R U . . .
H22C H 0.5262 0.5753 0.3073 0.112 Uiso 1 1 calc R U . . .
C23 C 0.4641(4) 0.5412(10) 0.3830(4) 0.066(3) Uani 1 1 d . . . . .
H23 H 0.4926 0.6042 0.4078 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4529(4) 0.4382(10) 0.4246(4) 0.072(3) Uani 1 1 d . . . . .
H24A H 0.4246 0.4632 0.4597 0.108 Uiso 1 1 calc R U . . .
H24B H 0.5050 0.4067 0.4398 0.108 Uiso 1 1 calc R U . . .
H24C H 0.4220 0.3778 0.4014 0.108 Uiso 1 1 calc R U . . .
C25 C 0.0944(3) 0.4570(6) 0.2120(3) 0.0297(13) Uani 1 1 d . . . . .
H25A H 0.0443 0.4608 0.2322 0.036 Uiso 1 1 calc R U . . .
H25B H 0.1032 0.3741 0.2019 0.036 Uiso 1 1 calc R U . . .
C26 C 0.1301(5) 0.6841(6) 0.1393(3) 0.052(2) Uani 1 1 d . . . . .
H26A H 0.1035 0.7365 0.1085 0.078 Uiso 1 1 calc R U . . .
H26B H 0.1855 0.6734 0.1306 0.078 Uiso 1 1 calc R U . . .
H26C H 0.1284 0.7180 0.1805 0.078 Uiso 1 1 calc R U . . .
C27 C 0.1033(4) 0.4523(7) 0.0683(3) 0.0393(16) Uani 1 1 d . . . . .
H27A H 0.0664 0.4720 0.0324 0.059 Uiso 1 1 calc R U . . .
H27B H 0.0984 0.3692 0.0778 0.059 Uiso 1 1 calc R U . . .
H27C H 0.1578 0.4692 0.0591 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0311(4) 0.5699(10) 0.1251(4) 0.071(3) Uani 1 1 d . . . . .
H28A H -0.0464 0.6203 0.1585 0.106 Uiso 1 1 calc R U . . .
H28B H -0.0600 0.4960 0.1259 0.106 Uiso 1 1 calc R U . . .
H28C H -0.0440 0.6086 0.0853 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3121(3) 0.4912(4) 0.1601(2) 0.0191(11) Uani 1 1 d . . . . .
C30 C 0.3329(3) 0.4304(5) 0.1090(3) 0.0262(13) Uani 1 1 d . . . . .
H30 H 0.2974 0.3736 0.0904 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4046(3) 0.4508(6) 0.0844(3) 0.0278(13) Uani 1 1 d . . . . .
H31 H 0.4178 0.4072 0.0496 0.033 Uiso 1 1 calc R U . . .
C32 C 0.4569(3) 0.5332(6) 0.1097(3) 0.0250(12) Uani 1 1 d . . . . .
C33 C 0.5340(4) 0.5597(6) 0.0825(3) 0.0353(16) Uani 1 1 d . . . . .
H33A H 0.5274 0.6292 0.0562 0.053 Uiso 1 1 calc R U . . .
H33B H 0.5490 0.4933 0.0576 0.053 Uiso 1 1 calc R U . . .
H33C H 0.5758 0.5740 0.1158 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4359(4) 0.5933(6) 0.1606(3) 0.0413(18) Uani 1 1 d . . . . .
H34 H 0.4714 0.6501 0.1790 0.050 Uiso 1 1 calc R U . . .
C35 C 0.3643(4) 0.5734(5) 0.1857(3) 0.0347(16) Uani 1 1 d . . . . .
H35 H 0.3514 0.6167 0.2207 0.042 Uiso 1 1 calc R U . . .
N1 N 0.2739(3) 0.3217(4) 0.3526(2) 0.0269(11) Uani 1 1 d . . . . .
N2 N 0.2453(3) 0.3932(6) 0.4445(2) 0.0436(14) Uani 1 1 d . . . . .
N3 N 0.2213(3) 0.6748(5) 0.4417(2) 0.0316(12) Uani 1 1 d . . . . .
N4 N 0.1139(3) 0.5931(4) 0.3911(2) 0.0249(11) Uani 1 1 d . . . . .
N5 N 0.3000(4) 0.7189(5) 0.3166(3) 0.0423(15) Uani 1 1 d . . . . .
N6 N 0.3851(3) 0.5848(6) 0.3590(3) 0.0469(16) Uani 1 1 d . . . . .
N7 N 0.1590(2) 0.4931(4) 0.2574(2) 0.0209(10) Uani 1 1 d . . . . .
N8 N 0.2295(3) 0.4978(3) 0.23645(19) 0.0177(9) Uani 1 1 d . . . . .
N9 N 0.2356(2) 0.4693(4) 0.17991(19) 0.0206(9) Uani 1 1 d . . . . .
Si1 Si 0.07877(9) 0.5409(2) 0.13614(8) 0.0354(4) Uani 1 1 d . . . . .
Th1 Th 0.24137(2) 0.53411(2) 0.35481(2) 0.02090(6) Uani 1 1 d . . . . .


_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
C1 C2 1.518(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.465(8) . ?
C2 C3 1.524(9) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.326(9) . ?
C4 N1 1.334(8) . ?
C4 C5 1.530(10) . ?
C4 Th1 2.939(7) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.443(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.355(13) . ?
C7 N2 1.468(9) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.529(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.468(8) . ?
C10 C11 1.500(10) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.326(8) . ?
C12 N4 1.339(8) . ?
C12 C13 1.517(9) . ?
C12 Th1 2.946(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.502(10) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.474(7) . ?
C15 C16 1.486(10) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.526(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.462(10) . ?
C18 C19 1.530(10) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.327(11) . ?
C20 N6 1.338(11) . ?
C20 C21 1.525(9) . ?
C20 Th1 2.945(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.522(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.478(10) . ?
C23 C24 1.510(14) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.464(7) . ?
C25 Si1 1.908(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 Si1 1.857(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si1 1.868(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.880(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C35 1.375(8) . ?
C29 C30 1.383(8) . ?
C29 N9 1.421(6) . ?
C30 C31 1.389(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.374(9) . ?
C31 H31 0.9500 . ?
C32 C34 1.377(9) . ?
C32 C33 1.511(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
N1 Th1 2.499(5) . ?
N2 Th1 2.529(5) . ?
N3 Th1 2.530(5) . ?
N4 Th1 2.455(4) . ?
N5 Th1 2.512(5) . ?
N6 Th1 2.492(5) . ?
N7 N8 1.314(6) . ?
N7 Th1 2.475(4) . ?
N8 N9 1.285(6) . ?
N8 Th1 2.597(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.1(5) . . ?
N1 C2 C3 112.1(5) . . ?
C1 C2 C3 111.0(6) . . ?
N1 C2 H2 107.8 . . ?
C1 C2 H2 107.8 . . ?
C3 C2 H2 107.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 115.7(6) . . ?
N2 C4 C5 123.5(6) . . ?
N1 C4 C5 120.8(7) . . ?
N2 C4 Th1 59.1(3) . . ?
N1 C4 Th1 57.9(3) . . ?
C5 C4 Th1 168.0(5) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C6 119.0(10) . . ?
C8 C7 N2 117.4(8) . . ?
C6 C7 N2 113.9(7) . . ?
C8 C7 H7 100.4 . . ?
C6 C7 H7 100.4 . . ?
N2 C7 H7 100.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 112.8(6) . . ?
N3 C10 C9 109.0(5) . . ?
C11 C10 C9 109.6(6) . . ?
N3 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 114.5(5) . . ?
N3 C12 C13 124.4(6) . . ?
N4 C12 C13 121.1(5) . . ?
N3 C12 Th1 58.9(3) . . ?
N4 C12 Th1 55.7(3) . . ?
C13 C12 Th1 176.7(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 110.0(5) . . ?
N4 C15 C14 111.0(5) . . ?
C16 C15 C14 112.7(6) . . ?
N4 C15 H15 107.7 . . ?
C16 C15 H15 107.7 . . ?
C14 C15 H15 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 108.6(6) . . ?
N5 C18 C19 112.6(6) . . ?
C17 C18 C19 110.1(8) . . ?
N5 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 114.9(6) . . ?
N5 C20 C21 122.7(9) . . ?
N6 C20 C21 122.4(8) . . ?
N5 C20 Th1 58.2(3) . . ?
N6 C20 Th1 57.3(3) . . ?
C21 C20 Th1 171.7(5) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.7(6) . . ?
N6 C23 C22 111.5(7) . . ?
C24 C23 C22 110.2(8) . . ?
N6 C23 H23 108.8 . . ?
C24 C23 H23 108.8 . . ?
C22 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 Si1 118.5(4) . . ?
N7 C25 H25A 107.7 . . ?
Si1 C25 H25A 107.7 . . ?
N7 C25 H25B 107.7 . . ?
Si1 C25 H25B 107.7 . . ?
H25A C25 H25B 107.1 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C29 C30 118.1(5) . . ?
C35 C29 N9 124.5(5) . . ?
C30 C29 N9 117.2(5) . . ?
C29 C30 C31 121.2(5) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C34 117.7(5) . . ?
C31 C32 C33 121.9(5) . . ?
C34 C32 C33 120.4(6) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 121.9(6) . . ?
C32 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C29 C35 C34 120.2(6) . . ?
C29 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C4 N1 C2 121.5(5) . . ?
C4 N1 Th1 95.3(4) . . ?
C2 N1 Th1 141.6(4) . . ?
C4 N2 C7 118.6(7) . . ?
C4 N2 Th1 94.1(4) . . ?
C7 N2 Th1 145.8(6) . . ?
C12 N3 C10 120.6(5) . . ?
C12 N3 Th1 94.4(4) . . ?
C10 N3 Th1 144.8(4) . . ?
C12 N4 C15 122.4(5) . . ?
C12 N4 Th1 97.5(3) . . ?
C15 N4 Th1 140.0(4) . . ?
C20 N5 C18 122.6(6) . . ?
C20 N5 Th1 95.2(5) . . ?
C18 N5 Th1 140.3(5) . . ?
C20 N6 C23 122.1(7) . . ?
C20 N6 Th1 95.8(4) . . ?
C23 N6 Th1 141.3(6) . . ?
N8 N7 C25 115.0(4) . . ?
N8 N7 Th1 80.2(3) . . ?
C25 N7 Th1 163.6(3) . . ?
N9 N8 N7 118.3(4) . . ?
N9 N8 Th1 169.4(3) . . ?
N7 N8 Th1 69.9(3) . . ?
N8 N9 C29 113.5(4) . . ?
C26 Si1 C27 112.0(3) . . ?
C26 Si1 C28 107.5(4) . . ?
C27 Si1 C28 106.4(3) . . ?
C26 Si1 C25 112.7(3) . . ?
C27 Si1 C25 112.6(3) . . ?
C28 Si1 C25 105.0(3) . . ?
N4 Th1 N7 83.35(15) . . ?
N4 Th1 N6 143.59(18) . . ?
N7 Th1 N6 123.21(17) . . ?
N4 Th1 N1 118.43(15) . . ?
N7 Th1 N1 84.62(15) . . ?
N6 Th1 N1 90.75(19) . . ?
N4 Th1 N5 104.89(18) . . ?
N7 Th1 N5 94.92(17) . . ?
N6 Th1 N5 53.3(2) . . ?
N1 Th1 N5 136.24(17) . . ?
N4 Th1 N2 83.82(18) . . ?
N7 Th1 N2 120.86(17) . . ?
N6 Th1 N2 99.4(2) . . ?
N1 Th1 N2 53.21(18) . . ?
N5 Th1 N2 144.1(2) . . ?
N4 Th1 N3 53.42(15) . . ?
N7 Th1 N3 131.10(16) . . ?
N6 Th1 N3 91.12(17) . . ?
N1 Th1 N3 132.91(17) . . ?
N5 Th1 N3 77.98(17) . . ?
N2 Th1 N3 80.12(18) . . ?
N4 Th1 N8 111.72(15) . . ?
N7 Th1 N8 29.91(14) . . ?
N6 Th1 N8 93.57(17) . . ?
N1 Th1 N8 79.75(14) . . ?
N5 Th1 N8 78.80(15) . . ?
N2 Th1 N8 130.98(17) . . ?
N3 Th1 N8 146.96(15) . . ?
N4 Th1 C4 99.29(17) . . ?
N7 Th1 C4 101.13(17) . . ?
N6 Th1 C4 99.0(2) . . ?
N1 Th1 C4 26.87(17) . . ?
N5 Th1 C4 152.32(19) . . ?
N2 Th1 C4 26.74(18) . . ?
N3 Th1 C4 106.85(19) . . ?
N8 Th1 C4 104.65(17) . . ?
N4 Th1 C20 124.8(2) . . ?
N7 Th1 C20 112.71(19) . . ?
N6 Th1 C20 26.9(2) . . ?
N1 Th1 C20 115.6(2) . . ?
N5 Th1 C20 26.7(2) . . ?
N2 Th1 C20 121.8(2) . . ?
N3 Th1 C20 81.57(17) . . ?
N8 Th1 C20 88.05(17) . . ?
C4 Th1 C20 125.8(2) . . ?
N4 Th1 C12 26.77(16) . . ?
N7 Th1 C12 107.39(16) . . ?
N6 Th1 C12 117.30(18) . . ?
N1 Th1 C12 131.03(17) . . ?
N5 Th1 C12 90.94(18) . . ?
N2 Th1 C12 81.69(19) . . ?
N3 Th1 C12 26.67(16) . . ?
N8 Th1 C12 132.10(16) . . ?
C4 Th1 C12 105.32(19) . . ?
C20 Th1 C12 103.28(19) . . ?

_refine_diff_density_max         1.383
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_Th(OCCO)(BIMA)2
_database_code_depnum_ccdc_archive 'CCDC 1811111'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th[(iPr)N(O2C2)(CH2SiMe3)C(Me)N(iPr)](BIMA)2]
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H62 N6 O2 Si Th'
_chemical_formula_weight         798.98

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                   9.4981(19)
_cell_length_b                   11.950(2)
_cell_length_c                   16.888(3)
_cell_angle_alpha                90.32(3)
_cell_angle_beta                 99.06(3)
_cell_angle_gamma                102.29(3)
_cell_volume                     1848.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7535
_cell_measurement_theta_min      1.23
_cell_measurement_theta_max      26.46

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.099
_shelx_estimated_absorpt_T_min   0.618
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.423
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            7535
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.222
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_full        26.460
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             7535
_reflns_number_gt                7308
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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, SADABS and XPREP'
_computing_structure_solution    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          'Refined as a 2-component twin.,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)+(0.0107P)²+3.3203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7535
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0458
_refine_ls_wR_factor_gt          0.0453
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5045(4) 0.1930(3) 0.5064(2) 0.0204(8) Uani 1 1 d . . . . .
H1A H 0.4132 0.1439 0.5169 0.031 Uiso 1 1 calc R U . . .
H1B H 0.5051 0.1940 0.4484 0.031 Uiso 1 1 calc R U . . .
H1C H 0.5122 0.2710 0.5274 0.031 Uiso 1 1 calc R U . . .
C2 C 0.6332(4) 0.1464(3) 0.5474(2) 0.0177(7) Uani 1 1 d . . . . .
H2 H 0.6217 0.0653 0.5279 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7748(4) 0.2175(4) 0.5268(2) 0.0255(8) Uani 1 1 d . . . . .
H3A H 0.7878 0.2968 0.5467 0.038 Uiso 1 1 calc R U . . .
H3B H 0.7707 0.2158 0.4685 0.038 Uiso 1 1 calc R U . . .
H3C H 0.8570 0.1856 0.5520 0.038 Uiso 1 1 calc R U . . .
C4 C 0.7212(4) 0.0970(3) 0.6838(2) 0.0163(8) Uani 1 1 d . . . . .
C5 C 0.7999(4) 0.0102(4) 0.6556(3) 0.0260(9) Uani 1 1 d . . . . .
H5A H 0.9056 0.0407 0.6672 0.039 Uiso 1 1 calc R U . . .
H5B H 0.7697 -0.0051 0.5976 0.039 Uiso 1 1 calc R U . . .
H5C H 0.7753 -0.0612 0.6836 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7090(5) -0.0308(4) 0.8536(3) 0.0362(11) Uani 1 1 d . . . . .
H6A H 0.6326 -0.0036 0.8760 0.054 Uiso 1 1 calc R U . . .
H6B H 0.7641 -0.0689 0.8950 0.054 Uiso 1 1 calc R U . . .
H6C H 0.6640 -0.0852 0.8084 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8121(4) 0.0709(3) 0.8244(2) 0.0202(8) Uani 1 1 d . . . . .
H7 H 0.8908 0.0426 0.8028 0.024 Uiso 1 1 calc R U . . .
C8 C 0.8817(4) 0.1582(4) 0.8920(2) 0.0259(9) Uani 1 1 d . . . . .
H8A H 0.9530 0.2193 0.8727 0.039 Uiso 1 1 calc R U . . .
H8B H 0.9310 0.1208 0.9363 0.039 Uiso 1 1 calc R U . . .
H8C H 0.8061 0.1909 0.9109 0.039 Uiso 1 1 calc R U . . .
C9 C 0.5481(4) 0.1705(3) 1.0141(2) 0.0225(8) Uani 1 1 d . . . . .
H9A H 0.4881 0.0925 1.0073 0.034 Uiso 1 1 calc R U . . .
H9B H 0.5532 0.2000 1.0689 0.034 Uiso 1 1 calc R U . . .
H9C H 0.6468 0.1697 1.0040 0.034 Uiso 1 1 calc R U . . .
C10 C 0.4799(4) 0.2477(3) 0.95454(19) 0.0181(7) Uani 1 1 d . . . . .
H10 H 0.3801 0.2486 0.9661 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5712(4) 0.3690(3) 0.9656(2) 0.0245(8) Uani 1 1 d . . . . .
H11A H 0.6695 0.3696 0.9544 0.037 Uiso 1 1 calc R U . . .
H11B H 0.5777 0.3970 1.0210 0.037 Uiso 1 1 calc R U . . .
H11C H 0.5255 0.4188 0.9287 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3564(4) 0.1218(3) 0.8382(2) 0.0149(7) Uani 1 1 d . . . . .
C13 C 0.2435(4) 0.0579(3) 0.8849(2) 0.0206(8) Uani 1 1 d . . . . .
H13A H 0.2591 -0.0199 0.8938 0.031 Uiso 1 1 calc R U . . .
H13B H 0.1457 0.0538 0.8545 0.031 Uiso 1 1 calc R U . . .
H13C H 0.2525 0.0982 0.9368 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2952(5) -0.1104(3) 0.7312(3) 0.0293(9) Uani 1 1 d . . . . .
H14A H 0.3871 -0.1062 0.7108 0.044 Uiso 1 1 calc R U . . .
H14B H 0.2206 -0.1737 0.7033 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3100 -0.1233 0.7889 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2448(4) 0.0024(3) 0.7166(2) 0.0174(7) Uani 1 1 d . . . . .
H15 H 0.1491 -0.0038 0.7357 0.021 Uiso 1 1 calc R U . . .
C16 C 0.2251(4) 0.0250(3) 0.6282(2) 0.0218(8) Uani 1 1 d . . . . .
H16A H 0.1984 0.0994 0.6199 0.033 Uiso 1 1 calc R U . . .
H16B H 0.1475 -0.0354 0.5993 0.033 Uiso 1 1 calc R U . . .
H16C H 0.3166 0.0259 0.6081 0.033 Uiso 1 1 calc R U . . .
C17 C 0.2187(4) 0.4024(3) 0.8399(2) 0.0206(8) Uani 1 1 d . . . . .
H17A H 0.2460 0.3331 0.8623 0.031 Uiso 1 1 calc R U . . .
H17B H 0.1193 0.4038 0.8484 0.031 Uiso 1 1 calc R U . . .
H17C H 0.2868 0.4702 0.8666 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2246(4) 0.4025(3) 0.7505(2) 0.0163(7) Uani 1 1 d . . . . .
H18 H 0.1906 0.4712 0.7280 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1256(4) 0.2959(3) 0.7069(2) 0.0192(8) Uani 1 1 d . . . . .
H19A H 0.1290 0.2999 0.6493 0.029 Uiso 1 1 calc R U . . .
H19B H 0.0252 0.2913 0.7160 0.029 Uiso 1 1 calc R U . . .
H19C H 0.1588 0.2277 0.7273 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4568(4) 0.5079(3) 0.7270(2) 0.0146(7) Uani 1 1 d . . . . .
C21 C 0.4227(4) 0.6220(3) 0.7443(2) 0.0225(8) Uani 1 1 d . . . . .
H21A H 0.3805 0.6518 0.6942 0.034 Uiso 1 1 calc R U . . .
H21B H 0.5126 0.6759 0.7680 0.034 Uiso 1 1 calc R U . . .
H21C H 0.3526 0.6126 0.7819 0.034 Uiso 1 1 calc R U . . .
C22 C 0.6051(4) 0.5104(3) 0.6994(2) 0.0133(7) Uani 1 1 d . . . . .
C23 C 0.7177(4) 0.5174(3) 0.7780(2) 0.0145(7) Uani 1 1 d . . . . .
C24 C 0.8343(5) 0.6547(4) 0.9493(3) 0.0357(10) Uani 1 1 d . . . . .
H24A H 0.8165 0.7316 0.9391 0.054 Uiso 1 1 calc R U . . .
H24B H 0.9032 0.6571 0.9993 0.054 Uiso 1 1 calc R U . . .
H24C H 0.7420 0.6018 0.9539 0.054 Uiso 1 1 calc R U . . .
C25 C 0.8982(4) 0.6138(4) 0.8801(2) 0.0257(8) Uani 1 1 d . . . . .
H25 H 0.9133 0.5343 0.8897 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0438(5) 0.6931(5) 0.8727(3) 0.0450(13) Uani 1 1 d . . . . .
H26A H 1.0821 0.6667 0.8271 0.068 Uiso 1 1 calc R U . . .
H26B H 1.1133 0.6923 0.9221 0.068 Uiso 1 1 calc R U . . .
H26C H 1.0295 0.7712 0.8643 0.068 Uiso 1 1 calc R U . . .
C27 C 0.6457(4) 0.6106(3) 0.6456(2) 0.0156(7) Uani 1 1 d . . . . .
H27A H 0.6748 0.6821 0.6796 0.019 Uiso 1 1 calc R U . . .
H27B H 0.5572 0.6160 0.6074 0.019 Uiso 1 1 calc R U . . .
C28 C 0.7191(4) 0.5287(3) 0.4875(2) 0.0248(8) Uani 1 1 d . . . . .
H28A H 0.7983 0.5277 0.4568 0.037 Uiso 1 1 calc R U . . .
H28B H 0.6490 0.5690 0.4579 0.037 Uiso 1 1 calc R U . . .
H28C H 0.6696 0.4498 0.4955 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8832(4) 0.7554(3) 0.5689(2) 0.0258(8) Uani 1 1 d . . . . .
H29A H 0.9593 0.7560 0.5357 0.039 Uiso 1 1 calc R U . . .
H29B H 0.9268 0.7959 0.6204 0.039 Uiso 1 1 calc R U . . .
H29C H 0.8091 0.7938 0.5411 0.039 Uiso 1 1 calc R U . . .
C30 C 0.9407(4) 0.5357(3) 0.6410(2) 0.0231(8) Uani 1 1 d . . . . .
H30A H 0.8962 0.4589 0.6563 0.035 Uiso 1 1 calc R U . . .
H30B H 0.9898 0.5825 0.6893 0.035 Uiso 1 1 calc R U . . .
H30C H 1.0120 0.5299 0.6060 0.035 Uiso 1 1 calc R U . . .
N1 N 0.6345(3) 0.1491(2) 0.63364(18) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.7335(3) 0.1270(3) 0.76085(18) 0.0160(6) Uani 1 1 d . . . . .
N3 N 0.4666(3) 0.2068(2) 0.87036(17) 0.0149(6) Uani 1 1 d . . . . .
N4 N 0.3507(3) 0.0995(3) 0.75974(19) 0.0156(6) Uani 1 1 d . . . . .
N5 N 0.3765(3) 0.4089(2) 0.73426(17) 0.0130(6) Uani 1 1 d . . . . .
N6 N 0.7961(3) 0.6132(3) 0.80545(18) 0.0192(6) Uani 1 1 d . . . . .
O1 O 0.5953(3) 0.40370(19) 0.66045(14) 0.0124(5) Uani 1 1 d . . . . .
O2 O 0.7142(3) 0.4146(2) 0.80825(15) 0.0173(5) Uani 1 1 d . . . . .
Si1 Si 0.79589(10) 0.60371(8) 0.58663(6) 0.01467(19) Uani 1 1 d . . . . .
Th1 Th 0.56061(2) 0.25731(2) 0.74074(2) 0.01318(3) Uani 1 1 d . . . . .


_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
C1 C2 1.520(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.455(5) . ?
C2 C3 1.521(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.328(5) . ?
C4 N1 1.338(5) . ?
C4 C5 1.516(5) . ?
C4 Th1 2.934(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.527(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.459(5) . ?
C7 C8 1.511(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.478(4) . ?
C10 C11 1.516(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.335(5) . ?
C12 N4 1.341(5) . ?
C12 C13 1.509(5) . ?
C12 Th1 2.965(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.466(4) . ?
C15 C16 1.509(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.497(4) . ?
C18 C19 1.520(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.281(4) . ?
C20 C21 1.504(5) . ?
C20 C22 1.547(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O1 1.409(4) . ?
C22 C27 1.527(5) . ?
C22 C23 1.558(5) . ?
C22 Th1 3.063(3) . ?
C23 N6 1.266(5) . ?
C23 O2 1.329(4) . ?
C24 C25 1.522(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N6 1.464(5) . ?
C25 C26 1.524(6) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si1 1.879(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 Si1 1.860(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.873(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Si1 1.866(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N1 Th1 2.490(3) . ?
N2 Th1 2.481(3) . ?
N3 Th1 2.521(3) . ?
N4 Th1 2.498(3) . ?
N5 Th1 2.765(3) . ?
O1 Th1 2.220(2) . ?
O2 Th1 2.290(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 109.1(3) . . ?
N1 C2 C3 110.9(3) . . ?
C1 C2 C3 109.8(3) . . ?
N1 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 114.8(3) . . ?
N2 C4 C5 122.2(3) . . ?
N1 C4 C5 123.0(3) . . ?
N2 C4 Th1 57.23(19) . . ?
N1 C4 Th1 57.64(18) . . ?
C5 C4 Th1 177.7(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 108.5(3) . . ?
N2 C7 C6 110.6(3) . . ?
C8 C7 C6 111.2(4) . . ?
N2 C7 H7 108.8 . . ?
C8 C7 H7 108.8 . . ?
C6 C7 H7 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 109.4(3) . . ?
N3 C10 C9 112.3(3) . . ?
C11 C10 C9 109.6(3) . . ?
N3 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C9 C10 H10 108.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 114.5(3) . . ?
N3 C12 C13 123.4(3) . . ?
N4 C12 C13 122.0(3) . . ?
N3 C12 Th1 57.78(18) . . ?
N4 C12 Th1 56.84(18) . . ?
C13 C12 Th1 175.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 108.6(3) . . ?
N4 C15 C14 111.5(3) . . ?
C16 C15 C14 110.1(3) . . ?
N4 C15 H15 108.9 . . ?
C16 C15 H15 108.9 . . ?
C14 C15 H15 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 108.5(3) . . ?
N5 C18 C17 111.7(3) . . ?
C19 C18 C17 111.4(3) . . ?
N5 C18 H18 108.4 . . ?
C19 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 126.5(3) . . ?
N5 C20 C22 116.8(3) . . ?
C21 C20 C22 116.7(3) . . ?
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 . . ?
O1 C22 C27 112.2(3) . . ?
O1 C22 C20 107.5(3) . . ?
C27 C22 C20 111.7(3) . . ?
O1 C22 C23 107.2(3) . . ?
C27 C22 C23 112.5(3) . . ?
C20 C22 C23 105.4(3) . . ?
O1 C22 Th1 41.77(14) . . ?
C27 C22 Th1 153.5(2) . . ?
C20 C22 Th1 86.43(19) . . ?
C23 C22 Th1 79.01(19) . . ?
N6 C23 O2 128.6(3) . . ?
N6 C23 C22 120.2(3) . . ?
O2 C23 C22 111.2(3) . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N6 C25 C24 109.0(3) . . ?
N6 C25 C26 109.2(3) . . ?
C24 C25 C26 110.6(3) . . ?
N6 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 Si1 116.2(2) . . ?
C22 C27 H27A 108.2 . . ?
Si1 C27 H27A 108.2 . . ?
C22 C27 H27B 108.2 . . ?
Si1 C27 H27B 108.2 . . ?
H27A C27 H27B 107.4 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 N1 C2 122.1(3) . . ?
C4 N1 Th1 95.4(2) . . ?
C2 N1 Th1 141.0(2) . . ?
C4 N2 C7 122.2(3) . . ?
C4 N2 Th1 96.0(2) . . ?
C7 N2 Th1 140.9(2) . . ?
C12 N3 C10 120.8(3) . . ?
C12 N3 Th1 95.6(2) . . ?
C10 N3 Th1 142.8(2) . . ?
C12 N4 C15 121.7(3) . . ?
C12 N4 Th1 96.4(2) . . ?
C15 N4 Th1 141.8(2) . . ?
C20 N5 C18 118.4(3) . . ?
C20 N5 Th1 105.6(2) . . ?
C18 N5 Th1 135.0(2) . . ?
C23 N6 C25 117.3(3) . . ?
C22 O1 Th1 113.22(19) . . ?
C23 O2 Th1 119.3(2) . . ?
C28 Si1 C30 110.41(18) . . ?
C28 Si1 C29 108.19(19) . . ?
C30 Si1 C29 107.69(18) . . ?
C28 Si1 C27 110.38(17) . . ?
C30 Si1 C27 113.36(17) . . ?
C29 Si1 C27 106.59(16) . . ?
O1 Th1 O2 69.24(9) . . ?
O1 Th1 N2 120.88(9) . . ?
O2 Th1 N2 96.90(10) . . ?
O1 Th1 N1 84.79(9) . . ?
O2 Th1 N1 122.13(10) . . ?
N2 Th1 N1 53.73(10) . . ?
O1 Th1 N4 135.80(9) . . ?
O2 Th1 N4 140.44(9) . . ?
N2 Th1 N4 91.85(10) . . ?
N1 Th1 N4 93.92(10) . . ?
O1 Th1 N3 139.78(9) . . ?
O2 Th1 N3 87.60(10) . . ?
N2 Th1 N3 93.37(10) . . ?
N1 Th1 N3 135.13(10) . . ?
N4 Th1 N3 53.31(10) . . ?
O1 Th1 N5 61.66(8) . . ?
O2 Th1 N5 79.11(9) . . ?
N2 Th1 N5 174.32(10) . . ?
N1 Th1 N5 131.87(9) . . ?
N4 Th1 N5 88.77(9) . . ?
N3 Th1 N5 82.47(9) . . ?
O1 Th1 C4 104.30(10) . . ?
O2 Th1 C4 112.00(10) . . ?
N2 Th1 C4 26.76(10) . . ?
N1 Th1 C4 26.99(10) . . ?
N4 Th1 C4 92.51(10) . . ?
N3 Th1 C4 114.95(10) . . ?
N5 Th1 C4 158.86(9) . . ?
O1 Th1 C12 145.06(9) . . ?
O2 Th1 C12 113.92(10) . . ?
N2 Th1 C12 93.79(10) . . ?
N1 Th1 C12 116.33(10) . . ?
N4 Th1 C12 26.71(10) . . ?
N3 Th1 C12 26.63(10) . . ?
N5 Th1 C12 84.24(9) . . ?
C4 Th1 C12 105.90(10) . . ?
O1 Th1 C22 25.01(9) . . ?
O2 Th1 C22 50.44(9) . . ?
N2 Th1 C22 131.35(10) . . ?
N1 Th1 C22 108.85(10) . . ?
N4 Th1 C22 136.72(10) . . ?
N3 Th1 C22 116.01(9) . . ?
N5 Th1 C22 48.58(9) . . ?
C4 Th1 C22 124.16(10) . . ?
C12 Th1 C22 129.94(9) . . ?

_refine_diff_density_max         2.310
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.103

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

data_Th(OC(CH2)SiMe3)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811110'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_Th(OC(CH2)SiMe3)(BIMA)3 
;
PROBLEM: Short Inter XH3 .. XHn    H32C     ..H55C      .       1.58 Ang.
RESPONSE: Due to disorder of enolate moiety in the second molecule in the asymmetric unit
;
_vrf_PLAT971_Th(OC(CH2)SiMe3)(BIMA)3 
;
PROBLEM: Check Calcd Resid. Dens.  1.96A   From C30             3.01 eA-3
RESPONSE: Due to minor twinning
;
_vrf_PLAT971_Th(OC(CH2)SiMe3)(BIMA)3_2 
;
PROBLEM: Check Calcd Resid. Dens.  1.07A   From Th2             2.84 eA-3
RESPONSE: Due to minor twinning
;
# Added during the CSD deposition process: Thursday 14 December 2017 01:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(OC(CH2)SiMe3)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H124 N12 O2 Si2 Th2'
_chemical_formula_weight         1541.94

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                   12.986(4)
_cell_length_b                   16.992(5)
_cell_length_c                   17.337(4)
_cell_angle_alpha                103.843(10)
_cell_angle_beta                 97.592(10)
_cell_angle_gamma                93.871(12)
_cell_volume                     3662.2(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9584
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.45

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.132
_shelx_estimated_absorpt_T_min   0.380
_shelx_estimated_absorpt_T_max   0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            118651
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.224
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        26.469
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15074
_reflns_number_gt                12934
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0157P)²+8.2466P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15074
_refine_ls_number_parameters     783
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7004(3) 0.6738(3) 0.5729(3) 0.0511(12) Uani 1 1 d . . . . .
H1A H 0.6818 0.7218 0.6104 0.077 Uiso 1 1 calc R U . . .
H1B H 0.6465 0.6282 0.5653 0.077 Uiso 1 1 calc R U . . .
H1C H 0.7056 0.6862 0.5211 0.077 Uiso 1 1 calc R U . . .
C2 C 0.8051(3) 0.6507(2) 0.6070(2) 0.0335(9) Uani 1 1 d . . . . .
H2 H 0.8215 0.5998 0.5701 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7994(3) 0.6356(2) 0.6893(2) 0.0371(9) Uani 1 1 d . . . . .
H3A H 0.8664 0.6195 0.7104 0.056 Uiso 1 1 calc R U . . .
H3B H 0.7439 0.5920 0.6847 0.056 Uiso 1 1 calc R U . . .
H3C H 0.7843 0.6856 0.7260 0.056 Uiso 1 1 calc R U . . .
C4 C 0.9330(3) 0.7329(2) 0.5567(2) 0.0289(8) Uani 1 1 d . . . . .
C5 C 0.8947(4) 0.6904(3) 0.4698(2) 0.0451(11) Uani 1 1 d . . . . .
H5A H 0.8611 0.6360 0.4661 0.068 Uiso 1 1 calc R U . . .
H5B H 0.9539 0.6856 0.4399 0.068 Uiso 1 1 calc R U . . .
H5C H 0.8442 0.7221 0.4468 0.068 Uiso 1 1 calc R U . . .
C6 C 0.9993(4) 0.8794(3) 0.4861(2) 0.0408(10) Uani 1 1 d . . . . .
H6A H 0.9339 0.8491 0.4554 0.061 Uiso 1 1 calc R U . . .
H6B H 1.0380 0.9026 0.4504 0.061 Uiso 1 1 calc R U . . .
H6C H 0.9838 0.9235 0.5296 0.061 Uiso 1 1 calc R U . . .
C7 C 1.0654(3) 0.8219(2) 0.5217(2) 0.0320(9) Uani 1 1 d . . . . .
H7 H 1.0758 0.7748 0.4772 0.038 Uiso 1 1 calc R U . . .
C8 C 1.1710(3) 0.8658(3) 0.5621(2) 0.0409(10) Uani 1 1 d . . . . .
H8A H 1.1618 0.9121 0.6058 0.061 Uiso 1 1 calc R U . . .
H8B H 1.2063 0.8854 0.5226 0.061 Uiso 1 1 calc R U . . .
H8C H 1.2133 0.8282 0.5839 0.061 Uiso 1 1 calc R U . . .
C9 C 1.1171(4) 0.5934(2) 0.5876(2) 0.0406(10) Uani 1 1 d . . . . .
H9A H 1.0484 0.6029 0.5627 0.061 Uiso 1 1 calc R U . . .
H9B H 1.1406 0.5450 0.5539 0.061 Uiso 1 1 calc R U . . .
H9C H 1.1673 0.6408 0.5926 0.061 Uiso 1 1 calc R U . . .
C10 C 1.1098(3) 0.5802(2) 0.6701(2) 0.0328(9) Uani 1 1 d . . . . .
H10 H 1.1795 0.5677 0.6935 0.039 Uiso 1 1 calc R U . . .
C11 C 1.0295(4) 0.5084(3) 0.6639(3) 0.0585(14) Uani 1 1 d . . . . .
H11A H 1.0252 0.5007 0.7177 0.088 Uiso 1 1 calc R U . . .
H11B H 1.0505 0.4589 0.6302 0.088 Uiso 1 1 calc R U . . .
H11C H 0.9610 0.5193 0.6397 0.088 Uiso 1 1 calc R U . . .
C12 C 1.0975(3) 0.6670(2) 0.8017(2) 0.0237(7) Uani 1 1 d . . . . .
C13 C 1.1511(3) 0.6105(2) 0.8459(2) 0.0370(9) Uani 1 1 d . . . . .
H13A H 1.0983 0.5752 0.8608 0.056 Uiso 1 1 calc R U . . .
H13B H 1.1962 0.6427 0.8945 0.056 Uiso 1 1 calc R U . . .
H13C H 1.1934 0.5768 0.8109 0.056 Uiso 1 1 calc R U . . .
C14 C 0.9863(3) 0.7269(2) 0.9623(2) 0.0339(9) Uani 1 1 d . . . . .
H14A H 0.9200 0.7440 0.9413 0.051 Uiso 1 1 calc R U . . .
H14B H 0.9988 0.7459 1.0211 0.051 Uiso 1 1 calc R U . . .
H14C H 0.9833 0.6673 0.9465 0.051 Uiso 1 1 calc R U . . .
C15 C 1.0749(3) 0.7635(2) 0.92810(19) 0.0233(7) Uani 1 1 d . . . . .
H15 H 1.1426 0.7478 0.9517 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0790(3) 0.8559(2) 0.9489(2) 0.0273(8) Uani 1 1 d . . . . .
H16A H 1.1411 0.8786 0.9321 0.041 Uiso 1 1 calc R U . . .
H16B H 1.0822 0.8767 1.0071 0.041 Uiso 1 1 calc R U . . .
H16C H 1.0163 0.8720 0.9211 0.041 Uiso 1 1 calc R U . . .
C17 C 1.3351(3) 0.7466(3) 0.7150(3) 0.0446(11) Uani 1 1 d . . . . .
H17A H 1.2858 0.7016 0.7181 0.067 Uiso 1 1 calc R U . . .
H17B H 1.4067 0.7326 0.7255 0.067 Uiso 1 1 calc R U . . .
H17C H 1.3221 0.7562 0.6611 0.067 Uiso 1 1 calc R U . . .
C18 C 1.3207(3) 0.8225(2) 0.7766(2) 0.0290(8) Uani 1 1 d . . . . .
H18 H 1.3725 0.8673 0.7731 0.035 Uiso 1 1 calc R U . . .
C19 C 1.3416(3) 0.8093(3) 0.8608(3) 0.0433(10) Uani 1 1 d . . . . .
H19A H 1.3341 0.8597 0.9004 0.065 Uiso 1 1 calc R U . . .
H19B H 1.4127 0.7941 0.8709 0.065 Uiso 1 1 calc R U . . .
H19C H 1.2914 0.7655 0.8654 0.065 Uiso 1 1 calc R U . . .
C20 C 1.1992(3) 0.9248(2) 0.78077(19) 0.0214(7) Uani 1 1 d . . . . .
C21 C 1.2830(3) 0.9919(2) 0.8244(2) 0.0330(9) Uani 1 1 d . . . . .
H21A H 1.3441 0.9683 0.8455 0.049 Uiso 1 1 calc R U . . .
H21B H 1.2566 1.0279 0.8690 0.049 Uiso 1 1 calc R U . . .
H21C H 1.3031 1.0234 0.7872 0.049 Uiso 1 1 calc R U . . .
C22 C 1.0131(3) 1.0415(2) 0.8493(2) 0.0381(10) Uani 1 1 d . . . . .
H22A H 0.9493 1.0038 0.8387 0.057 Uiso 1 1 calc R U . . .
H22B H 0.9947 1.0976 0.8589 0.057 Uiso 1 1 calc R U . . .
H22C H 1.0581 1.0349 0.8969 0.057 Uiso 1 1 calc R U . . .
C23 C 1.0707(3) 1.0230(2) 0.7773(2) 0.0254(7) Uani 1 1 d . . . . .
H23 H 1.1353 1.0620 0.7886 0.030 Uiso 1 1 calc R U . . .
C24 C 1.0017(4) 1.0335(2) 0.7029(2) 0.0409(10) Uani 1 1 d . . . . .
H24A H 1.0396 1.0219 0.6569 0.061 Uiso 1 1 calc R U . . .
H24B H 0.9831 1.0896 0.7125 0.061 Uiso 1 1 calc R U . . .
H24C H 0.9380 0.9957 0.6916 0.061 Uiso 1 1 calc R U . . .
C25 C 0.7862(3) 0.8726(2) 0.7611(2) 0.0254(8) Uani 1 1 d . . . . .
C26 C 0.7491(3) 0.8910(2) 0.6925(2) 0.0372(9) Uani 1 1 d . . . . .
H26A H 0.7907 0.8868 0.6509 0.045 Uiso 1 1 calc R U . . .
H26B H 0.6813 0.9084 0.6855 0.045 Uiso 1 1 calc R U . . .
C27 C 0.5876(3) 0.9278(3) 0.8241(3) 0.0556(13) Uani 1 1 d . . . . .
H27A H 0.5481 0.9327 0.8692 0.083 Uiso 1 1 calc R U . . .
H27B H 0.5442 0.8951 0.7748 0.083 Uiso 1 1 calc R U . . .
H27C H 0.6076 0.9821 0.8174 0.083 Uiso 1 1 calc R U . . .
C28 C 0.6688(3) 0.7716(2) 0.8524(3) 0.0405(10) Uani 1 1 d . . . . .
H28A H 0.7314 0.7437 0.8607 0.061 Uiso 1 1 calc R U . . .
H28B H 0.6242 0.7415 0.8025 0.061 Uiso 1 1 calc R U . . .
H28C H 0.6303 0.7742 0.8977 0.061 Uiso 1 1 calc R U . . .
C29 C 0.7855(3) 0.9342(3) 0.9423(2) 0.0469(11) Uani 1 1 d . . . . .
H29A H 0.7421 0.9384 0.9850 0.070 Uiso 1 1 calc R U . . .
H29B H 0.8093 0.9889 0.9386 0.070 Uiso 1 1 calc R U . . .
H29C H 0.8460 0.9055 0.9546 0.070 Uiso 1 1 calc R U . . .
C30 C 0.5888(5) 0.9135(3) 0.3227(3) 0.0783(18) Uani 1 1 d . U . . .
H30A H 0.6300 0.8758 0.2907 0.117 Uiso 1 1 calc R U . . .
H30B H 0.6248 0.9688 0.3367 0.117 Uiso 1 1 calc R U . . .
H30C H 0.5200 0.9128 0.2914 0.117 Uiso 1 1 calc R U . . .
C31 C 0.5755(4) 0.8875(3) 0.3994(3) 0.0717(18) Uani 1 1 d . . . . .
H31 H 0.5344 0.9266 0.4324 0.086 Uiso 1 1 calc R U . . .
C32 C 0.6833(5) 0.8861(4) 0.4487(4) 0.094(2) Uani 1 1 d . U . . .
H32A H 0.6736 0.8681 0.4972 0.141 Uiso 1 1 calc R U . . .
H32B H 0.7207 0.9409 0.4642 0.141 Uiso 1 1 calc R U . . .
H32C H 0.7239 0.8483 0.4162 0.141 Uiso 1 1 calc R U . . .
C33 C 0.4625(3) 0.7781(2) 0.4257(2) 0.0322(9) Uani 1 1 d . . . . .
C34 C 0.4600(4) 0.8260(2) 0.5107(2) 0.0457(11) Uani 1 1 d . . . . .
H34A H 0.3966 0.8074 0.5290 0.069 Uiso 1 1 calc R U . . .
H34B H 0.4603 0.8840 0.5124 0.069 Uiso 1 1 calc R U . . .
H34C H 0.5215 0.8176 0.5460 0.069 Uiso 1 1 calc R U . . .
C35 C 0.4133(3) 0.6300(2) 0.4996(2) 0.0317(8) Uani 1 1 d . . . . .
H35A H 0.4587 0.5927 0.4718 0.048 Uiso 1 1 calc R U . . .
H35B H 0.3679 0.6005 0.5265 0.048 Uiso 1 1 calc R U . . .
H35C H 0.4562 0.6749 0.5396 0.048 Uiso 1 1 calc R U . . .
C36 C 0.3464(3) 0.6642(2) 0.4387(2) 0.0237(7) Uani 1 1 d . . . . .
H36 H 0.3026 0.7038 0.4680 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2747(3) 0.5953(2) 0.3802(2) 0.0285(8) Uani 1 1 d . . . . .
H37A H 0.2290 0.6176 0.3428 0.043 Uiso 1 1 calc R U . . .
H37B H 0.2321 0.5671 0.4099 0.043 Uiso 1 1 calc R U . . .
H37C H 0.3167 0.5568 0.3499 0.043 Uiso 1 1 calc R U . . .
C38 C 0.1622(3) 0.7699(2) 0.3201(2) 0.0348(9) Uani 1 1 d . . . . .
H38A H 0.1315 0.7220 0.2773 0.052 Uiso 1 1 calc R U . . .
H38B H 0.1064 0.7968 0.3456 0.052 Uiso 1 1 calc R U . . .
H38C H 0.2098 0.7528 0.3604 0.052 Uiso 1 1 calc R U . . .
C39 C 0.2221(3) 0.8288(2) 0.2847(2) 0.0292(8) Uani 1 1 d . . . . .
H39 H 0.1719 0.8470 0.2452 0.035 Uiso 1 1 calc R U . . .
C40 C 0.2715(3) 0.9030(2) 0.3496(2) 0.0405(10) Uani 1 1 d . . . . .
H40A H 0.3234 0.8865 0.3875 0.061 Uiso 1 1 calc R U . . .
H40B H 0.2174 0.9287 0.3783 0.061 Uiso 1 1 calc R U . . .
H40C H 0.3057 0.9419 0.3251 0.061 Uiso 1 1 calc R U . . .
C41 C 0.3200(3) 0.8028(2) 0.1731(2) 0.0212(7) Uani 1 1 d . . . . .
C42 C 0.2584(3) 0.8591(2) 0.1338(2) 0.0277(8) Uani 1 1 d . . . . .
H42A H 0.1882 0.8322 0.1105 0.041 Uiso 1 1 calc R U . . .
H42B H 0.2939 0.8721 0.0912 0.041 Uiso 1 1 calc R U . . .
H42C H 0.2530 0.9094 0.1741 0.041 Uiso 1 1 calc R U . . .
C43 C 0.5057(3) 0.8402(2) 0.0733(3) 0.0390(10) Uani 1 1 d . . . . .
H43A H 0.4790 0.8913 0.0982 0.059 Uiso 1 1 calc R U . . .
H43B H 0.5236 0.8426 0.0207 0.059 Uiso 1 1 calc R U . . .
H43C H 0.5681 0.8322 0.1079 0.059 Uiso 1 1 calc R U . . .
C44 C 0.4222(3) 0.7693(2) 0.0627(2) 0.0252(7) Uani 1 1 d . . . . .
H44 H 0.3581 0.7794 0.0291 0.030 Uiso 1 1 calc R U . . .
C45 C 0.4589(3) 0.6894(2) 0.0200(2) 0.0343(9) Uani 1 1 d . . . . .
H45A H 0.5216 0.6786 0.0523 0.051 Uiso 1 1 calc R U . . .
H45B H 0.4750 0.6932 -0.0327 0.051 Uiso 1 1 calc R U . . .
H45C H 0.4036 0.6449 0.0129 0.051 Uiso 1 1 calc R U . . .
C46 C 0.1877(3) 0.6175(2) 0.0834(2) 0.0333(9) Uani 1 1 d . . . . .
H46A H 0.1740 0.6608 0.1283 0.050 Uiso 1 1 calc R U . . .
H46B H 0.1226 0.5972 0.0461 0.050 Uiso 1 1 calc R U . . .
H46C H 0.2392 0.6391 0.0552 0.050 Uiso 1 1 calc R U . . .
C47 C 0.2297(3) 0.5482(2) 0.1153(2) 0.0278(8) Uani 1 1 d . . . . .
H47 H 0.2470 0.5058 0.0692 0.033 Uiso 1 1 calc R U . . .
C48 C 0.1458(3) 0.5102(3) 0.1527(3) 0.0398(10) Uani 1 1 d . . . . .
H48A H 0.1727 0.4656 0.1735 0.060 Uiso 1 1 calc R U . . .
H48B H 0.0842 0.4889 0.1119 0.060 Uiso 1 1 calc R U . . .
H48C H 0.1265 0.5516 0.1968 0.060 Uiso 1 1 calc R U . . .
C49 C 0.3923(3) 0.5240(2) 0.1874(2) 0.0271(8) Uani 1 1 d . . . . .
C50 C 0.3859(4) 0.4388(2) 0.1348(2) 0.0417(10) Uani 1 1 d . . . . .
H50A H 0.4490 0.4137 0.1493 0.063 Uiso 1 1 calc R U . . .
H50B H 0.3801 0.4408 0.0784 0.063 Uiso 1 1 calc R U . . .
H50C H 0.3244 0.4064 0.1424 0.063 Uiso 1 1 calc R U . . .
C51 C 0.5100(3) 0.4461(2) 0.3173(2) 0.0348(9) Uani 1 1 d . . . . .
H51A H 0.4832 0.4746 0.3656 0.052 Uiso 1 1 calc R U . . .
H51B H 0.5671 0.4153 0.3328 0.052 Uiso 1 1 calc R U . . .
H51C H 0.4538 0.4085 0.2810 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5504(3) 0.5080(2) 0.2750(2) 0.0291(8) Uani 1 1 d . . . . .
H52 H 0.5788 0.4785 0.2265 0.035 Uiso 1 1 calc R U . . .
C53 C 0.6370(3) 0.5672(2) 0.3307(2) 0.0337(9) Uani 1 1 d . . . . .
H53A H 0.6671 0.6032 0.3011 0.051 Uiso 1 1 calc R U . . .
H53B H 0.6914 0.5368 0.3509 0.051 Uiso 1 1 calc R U . . .
H53C H 0.6083 0.5999 0.3760 0.051 Uiso 1 1 calc R U . . .
N1 N 0.8903(2) 0.71505(17) 0.61654(17) 0.0258(6) Uani 1 1 d . . . . .
N2 N 1.0144(2) 0.79051(18) 0.58036(16) 0.0262(6) Uani 1 1 d . . . . .
N3 N 1.0832(2) 0.65513(16) 0.72231(17) 0.0241(6) Uani 1 1 d . . . . .
N4 N 1.0623(2) 0.73491(16) 0.84093(16) 0.0199(6) Uani 1 1 d . . . . .
N5 N 1.2155(2) 0.84670(17) 0.75921(17) 0.0225(6) Uani 1 1 d . . . . .
N6 N 1.1006(2) 0.93970(16) 0.76127(16) 0.0215(6) Uani 1 1 d . . . . .
N7 N 0.5183(3) 0.8062(2) 0.3760(2) 0.0416(9) Uani 1 1 d . . . . .
N8 N 0.4092(2) 0.70606(17) 0.39308(17) 0.0235(6) Uani 1 1 d . . . . .
N9 N 0.3008(2) 0.78710(17) 0.24172(17) 0.0234(6) Uani 1 1 d . . . . .
N10 N 0.3954(2) 0.76270(17) 0.14058(17) 0.0218(6) Uani 1 1 d . . . . .
N11 N 0.3246(2) 0.57692(17) 0.17383(16) 0.0241(6) Uani 1 1 d . . . . .
N12 N 0.4673(2) 0.55490(18) 0.24981(17) 0.0260(7) Uani 1 1 d . . . . .
O1 O 0.88303(17) 0.84768(14) 0.77260(14) 0.0227(5) Uani 1 1 d . . . . .
O2A O 0.5912(4) 0.6767(5) 0.1913(5) 0.0193(18) Uani 0.606(18) 1 d . . P A 1
C54A C 0.6585(4) 0.6321(3) 0.1499(3) 0.0228(16) Uani 0.633(10) 1 d . . P A 1
C55A C 0.6300(7) 0.5573(4) 0.1032(4) 0.0264(18) Uani 0.639(14) 1 d . . P A 1
H55A H 0.5603 0.5333 0.0979 0.032 Uiso 0.639(14) 1 calc R U P A 1
H55B H 0.6792 0.5279 0.0752 0.032 Uiso 0.639(14) 1 calc R U P A 1
C56B C 0.7807(5) 0.7693(4) 0.1061(5) 0.038(2) Uani 0.631(10) 1 d . . P A 1
H56A H 0.7485 0.7508 0.0496 0.057 Uiso 0.631(10) 1 calc R U P A 1
H56B H 0.8521 0.7940 0.1095 0.057 Uiso 0.631(10) 1 calc R U P A 1
H56C H 0.7398 0.8097 0.1352 0.057 Uiso 0.631(10) 1 calc R U P A 1
C57A C 0.8817(6) 0.6146(5) 0.1101(6) 0.044(2) Uani 0.631(10) 1 d . . P A 1
H57A H 0.8839 0.5671 0.1330 0.066 Uiso 0.631(10) 1 calc R U P A 1
H57B H 0.9506 0.6459 0.1232 0.066 Uiso 0.631(10) 1 calc R U P A 1
H57C H 0.8623 0.5962 0.0516 0.066 Uiso 0.631(10) 1 calc R U P A 1
C58A C 0.8456(6) 0.7280(7) 0.2667(4) 0.074(4) Uani 0.630(14) 1 d . . P A 1
H58A H 0.7956 0.7609 0.2940 0.111 Uiso 0.630(14) 1 calc R U P A 1
H58B H 0.9100 0.7627 0.2692 0.111 Uiso 0.630(14) 1 calc R U P A 1
H58C H 0.8613 0.6845 0.2933 0.111 Uiso 0.630(14) 1 calc R U P A 1
O2B O 0.6106(6) 0.7197(8) 0.2295(8) 0.023(3) Uani 0.394(18) 1 d . . P A 2
C54B C 0.7157(7) 0.7289(6) 0.2285(6) 0.025(3) Uani 0.367(10) 1 d . . P A 2
C55B C 0.7814(10) 0.7792(9) 0.2864(7) 0.047(5) Uani 0.361(14) 1 d . . P A 2
H55C H 0.7563 0.8112 0.3316 0.057 Uiso 0.361(14) 1 calc R U P A 2
H55D H 0.8539 0.7835 0.2830 0.057 Uiso 0.361(14) 1 calc R U P A 2
C56A C 0.7550(8) 0.7142(8) 0.0540(7) 0.037(4) Uani 0.369(10) 1 d . . P A 2
H56D H 0.7860 0.7704 0.0626 0.056 Uiso 0.369(10) 1 calc R U P A 2
H56E H 0.6792 0.7114 0.0383 0.056 Uiso 0.369(10) 1 calc R U P A 2
H56F H 0.7848 0.6784 0.0113 0.056 Uiso 0.369(10) 1 calc R U P A 2
C57B C 0.9037(10) 0.6493(11) 0.1672(10) 0.059(4) Uani 0.369(10) 1 d . . P A 2
H57D H 0.9559 0.6969 0.1809 0.088 Uiso 0.369(10) 1 calc R U P A 2
H57E H 0.9164 0.6113 0.1179 0.088 Uiso 0.369(10) 1 calc R U P A 2
H57F H 0.9089 0.6222 0.2112 0.088 Uiso 0.369(10) 1 calc R U P A 2
C58B C 0.6879(15) 0.5621(9) 0.1088(9) 0.044(4) Uani 0.370(14) 1 d . . P A 2
H58D H 0.7100 0.5312 0.0595 0.066 Uiso 0.370(14) 1 calc R U P A 2
H58E H 0.6144 0.5715 0.0975 0.066 Uiso 0.370(14) 1 calc R U P A 2
H58F H 0.6961 0.5312 0.1498 0.066 Uiso 0.370(14) 1 calc R U P A 2
Si1 Si 0.70774(8) 0.87694(6) 0.84510(7) 0.0309(2) Uani 1 1 d . . . . .
Si2 Si 0.78418(11) 0.67947(9) 0.15257(8) 0.0526(4) Uani 1 1 d . . . . .
Th1 Th 1.02205(2) 0.79621(2) 0.72696(2) 0.01634(4) Uani 1 1 d . . . . .
Th2 Th 0.44852(2) 0.69891(2) 0.25224(2) 0.02267(4) Uani 1 1 d . . . . .


_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
C1 C2 1.524(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.466(5) . ?
C2 C3 1.520(6) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.324(5) . ?
C4 N2 1.341(5) . ?
C4 C5 1.508(5) . ?
C4 Th1 2.936(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.528(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.464(4) . ?
C7 C8 1.512(6) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.514(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.466(4) . ?
C10 C11 1.526(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.329(4) . ?
C12 N4 1.335(4) . ?
C12 C13 1.515(5) . ?
C12 Th1 2.963(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.456(4) . ?
C15 C16 1.520(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.505(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.466(4) . ?
C18 C19 1.523(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.330(4) . ?
C20 N6 1.338(4) . ?
C20 C21 1.503(5) . ?
C20 Th1 2.953(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.465(4) . ?
C23 C24 1.525(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.338(5) . ?
C25 O1 1.359(4) . ?
C25 Si1 1.874(4) . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
C27 Si1 1.869(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 Si1 1.865(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 Si1 1.854(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.524(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N7 1.463(5) . ?
C31 C32 1.546(7) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N8 1.322(5) . ?
C33 N7 1.345(5) . ?
C33 C34 1.510(6) . ?
C33 Th2 2.961(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 N8 1.469(4) . ?
C36 C37 1.516(5) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.516(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 N9 1.466(4) . ?
C39 C40 1.513(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N9 1.331(4) . ?
C41 N10 1.338(4) . ?
C41 C42 1.514(4) . ?
C41 Th2 2.956(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.525(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 N10 1.466(4) . ?
C44 C45 1.522(5) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.520(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N11 1.462(4) . ?
C47 C48 1.523(5) . ?
C47 H47 1.0000 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N12 1.332(5) . ?
C49 N11 1.339(4) . ?
C49 C50 1.506(5) . ?
C49 Th2 2.919(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.522(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 N12 1.466(4) . ?
C52 C53 1.518(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
N1 Th1 2.459(3) . ?
N2 Th1 2.509(3) . ?
N3 Th1 2.562(3) . ?
N4 Th1 2.459(3) . ?
N5 Th1 2.544(3) . ?
N6 Th1 2.480(3) . ?
N7 Th2 2.478(3) . ?
N8 Th2 2.536(3) . ?
N9 Th2 2.526(3) . ?
N10 Th2 2.480(3) . ?
N11 Th2 2.521(3) . ?
N12 Th2 2.466(3) . ?
O1 Th1 2.216(2) . ?
O2A C54A 1.360(8) . ?
O2A Th2 2.261(4) . ?
C54A C55A 1.332(9) . ?
C54A Si2 1.760(5) . ?
C55A H55A 0.9500 . ?
C55A H55B 0.9500 . ?
C56B Si2 1.889(6) . ?
C56B H56A 0.9800 . ?
C56B H56B 0.9800 . ?
C56B H56C 0.9800 . ?
C57A Si2 1.846(7) . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
C58A Si2 1.986(7) . ?
C58A H58A 0.9800 . ?
C58A H58B 0.9800 . ?
C58A H58C 0.9800 . ?
O2B C54B 1.367(11) . ?
O2B Th2 2.212(6) . ?
C54B C55B 1.315(15) . ?
C54B Si2 1.764(10) . ?
C55B H55C 0.9500 . ?
C55B H55D 0.9500 . ?
C56A Si2 1.937(11) . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57B Si2 1.674(12) . ?
C57B H57D 0.9800 . ?
C57B H57E 0.9800 . ?
C57B H57F 0.9800 . ?
C58B Si2 2.192(17) . ?
C58B H58D 0.9800 . ?
C58B H58E 0.9800 . ?
C58B H58F 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 107.6(3) . . ?
N1 C2 C1 112.3(3) . . ?
C3 C2 C1 109.8(4) . . ?
N1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 114.2(3) . . ?
N1 C4 C5 122.7(4) . . ?
N2 C4 C5 123.1(3) . . ?
N1 C4 Th1 56.19(18) . . ?
N2 C4 Th1 58.43(17) . . ?
C5 C4 Th1 172.3(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 109.2(3) . . ?
N2 C7 C6 111.6(3) . . ?
C8 C7 C6 110.0(3) . . ?
N2 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 109.4(3) . . ?
N3 C10 C11 111.3(3) . . ?
C9 C10 C11 110.3(4) . . ?
N3 C10 H10 108.6 . . ?
C9 C10 H10 108.6 . . ?
C11 C10 H10 108.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 114.2(3) . . ?
N3 C12 C13 124.0(3) . . ?
N4 C12 C13 121.7(3) . . ?
N3 C12 Th1 59.64(17) . . ?
N4 C12 Th1 55.21(16) . . ?
C13 C12 Th1 171.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 107.6(3) . . ?
N4 C15 C14 111.8(3) . . ?
C16 C15 C14 110.7(3) . . ?
N4 C15 H15 108.9 . . ?
C16 C15 H15 108.9 . . ?
C14 C15 H15 108.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 110.2(3) . . ?
N5 C18 C19 111.5(3) . . ?
C17 C18 C19 110.4(3) . . ?
N5 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 114.5(3) . . ?
N5 C20 C21 123.7(3) . . ?
N6 C20 C21 121.8(3) . . ?
N5 C20 Th1 59.25(17) . . ?
N6 C20 Th1 56.51(17) . . ?
C21 C20 Th1 168.6(2) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C22 111.3(3) . . ?
N6 C23 C24 108.9(3) . . ?
C22 C23 C24 110.0(3) . . ?
N6 C23 H23 108.9 . . ?
C22 C23 H23 108.9 . . ?
C24 C23 H23 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 O1 121.1(3) . . ?
C26 C25 Si1 122.6(3) . . ?
O1 C25 Si1 116.3(3) . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 C30 107.8(4) . . ?
N7 C31 C32 110.3(4) . . ?
C30 C31 C32 110.4(5) . . ?
N7 C31 H31 109.5 . . ?
C30 C31 H31 109.5 . . ?
C32 C31 H31 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N8 C33 N7 114.2(3) . . ?
N8 C33 C34 123.3(4) . . ?
N7 C33 C34 122.4(3) . . ?
N8 C33 Th2 58.56(19) . . ?
N7 C33 Th2 56.1(2) . . ?
C34 C33 Th2 172.5(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N8 C36 C37 108.8(3) . . ?
N8 C36 C35 112.6(3) . . ?
C37 C36 C35 109.4(3) . . ?
N8 C36 H36 108.7 . . ?
C37 C36 H36 108.7 . . ?
C35 C36 H36 108.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N9 C39 C40 111.3(3) . . ?
N9 C39 C38 109.6(3) . . ?
C40 C39 C38 110.7(3) . . ?
N9 C39 H39 108.4 . . ?
C40 C39 H39 108.4 . . ?
C38 C39 H39 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N9 C41 N10 114.6(3) . . ?
N9 C41 C42 122.3(3) . . ?
N10 C41 C42 123.1(3) . . ?
N9 C41 Th2 58.38(17) . . ?
N10 C41 Th2 56.41(16) . . ?
C42 C41 Th2 177.4(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C44 C45 109.4(3) . . ?
N10 C44 C43 110.9(3) . . ?
C45 C44 C43 110.9(3) . . ?
N10 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
C43 C44 H44 108.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 C46 111.0(3) . . ?
N11 C47 C48 110.7(3) . . ?
C46 C47 C48 109.2(3) . . ?
N11 C47 H47 108.6 . . ?
C46 C47 H47 108.6 . . ?
C48 C47 H47 108.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C49 N11 113.6(3) . . ?
N12 C49 C50 123.7(3) . . ?
N11 C49 C50 122.7(3) . . ?
N12 C49 Th2 57.20(18) . . ?
N11 C49 Th2 59.59(18) . . ?
C50 C49 Th2 161.3(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N12 C52 C53 108.2(3) . . ?
N12 C52 C51 111.5(3) . . ?
C53 C52 C51 110.3(3) . . ?
N12 C52 H52 108.9 . . ?
C53 C52 H52 108.9 . . ?
C51 C52 H52 108.9 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C4 N1 C2 124.8(3) . . ?
C4 N1 Th1 97.2(2) . . ?
C2 N1 Th1 136.5(2) . . ?
C4 N2 C7 121.1(3) . . ?
C4 N2 Th1 94.5(2) . . ?
C7 N2 Th1 144.3(2) . . ?
C12 N3 C10 121.0(3) . . ?
C12 N3 Th1 93.8(2) . . ?
C10 N3 Th1 145.0(2) . . ?
C12 N4 C15 124.3(3) . . ?
C12 N4 Th1 98.3(2) . . ?
C15 N4 Th1 135.6(2) . . ?
C20 N5 C18 119.8(3) . . ?
C20 N5 Th1 94.1(2) . . ?
C18 N5 Th1 144.3(2) . . ?
C20 N6 C23 121.3(3) . . ?
C20 N6 Th1 96.8(2) . . ?
C23 N6 Th1 140.9(2) . . ?
C33 N7 C31 122.0(4) . . ?
C33 N7 Th2 97.1(2) . . ?
C31 N7 Th2 139.1(3) . . ?
C33 N8 C36 122.2(3) . . ?
C33 N8 Th2 95.0(2) . . ?
C36 N8 Th2 142.4(2) . . ?
C41 N9 C39 120.1(3) . . ?
C41 N9 Th2 95.0(2) . . ?
C39 N9 Th2 144.4(2) . . ?
C41 N10 C44 121.7(3) . . ?
C41 N10 Th2 96.9(2) . . ?
C44 N10 Th2 141.4(2) . . ?
C49 N11 C47 119.5(3) . . ?
C49 N11 Th2 93.2(2) . . ?
C47 N11 Th2 145.8(2) . . ?
C49 N12 C52 122.9(3) . . ?
C49 N12 Th2 95.8(2) . . ?
C52 N12 Th2 136.6(2) . . ?
C25 O1 Th1 151.8(2) . . ?
C54A O2A Th2 156.6(6) . . ?
C55A C54A O2A 122.4(6) . . ?
C55A C54A Si2 119.6(5) . . ?
O2A C54A Si2 117.8(5) . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A H55B 120.0 . . ?
H55A C55A H55B 120.0 . . ?
Si2 C56B H56A 109.5 . . ?
Si2 C56B H56B 109.5 . . ?
H56A C56B H56B 109.5 . . ?
Si2 C56B H56C 109.5 . . ?
H56A C56B H56C 109.5 . . ?
H56B C56B H56C 109.5 . . ?
Si2 C57A H57A 109.5 . . ?
Si2 C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
Si2 C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
Si2 C58A H58A 109.5 . . ?
Si2 C58A H58B 109.5 . . ?
H58A C58A H58B 109.5 . . ?
Si2 C58A H58C 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C54B O2B Th2 169.5(7) . . ?
C55B C54B O2B 123.0(12) . . ?
C55B C54B Si2 109.7(8) . . ?
O2B C54B Si2 127.2(9) . . ?
C54B C55B H55C 120.0 . . ?
C54B C55B H55D 120.0 . . ?
H55C C55B H55D 120.0 . . ?
Si2 C56A H56D 109.5 . . ?
Si2 C56A H56E 109.5 . . ?
H56D C56A H56E 109.5 . . ?
Si2 C56A H56F 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
Si2 C57B H57D 109.5 . . ?
Si2 C57B H57E 109.5 . . ?
H57D C57B H57E 109.5 . . ?
Si2 C57B H57F 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
Si2 C58B H58D 109.5 . . ?
Si2 C58B H58E 109.5 . . ?
H58D C58B H58E 109.5 . . ?
Si2 C58B H58F 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C29 Si1 C28 108.5(2) . . ?
C29 Si1 C27 109.8(2) . . ?
C28 Si1 C27 109.1(2) . . ?
C29 Si1 C25 110.60(18) . . ?
C28 Si1 C25 109.76(17) . . ?
C27 Si1 C25 109.1(2) . . ?
C57B Si2 C54B 125.8(7) . . ?
C54A Si2 C57A 117.5(3) . . ?
C54A Si2 C56B 112.4(3) . . ?
C57A Si2 C56B 108.3(3) . . ?
C57B Si2 C56A 113.3(6) . . ?
C54B Si2 C56A 113.0(5) . . ?
C54A Si2 C58A 108.3(3) . . ?
C57A Si2 C58A 105.1(5) . . ?
C56B Si2 C58A 104.1(4) . . ?
C57B Si2 C58B 101.4(8) . . ?
C54B Si2 C58B 100.5(5) . . ?
C56A Si2 C58B 95.9(6) . . ?
O1 Th1 N1 82.79(9) . . ?
O1 Th1 N4 92.61(9) . . ?
N1 Th1 N4 115.03(10) . . ?
O1 Th1 N6 85.32(9) . . ?
N1 Th1 N6 133.07(9) . . ?
N4 Th1 N6 110.72(9) . . ?
O1 Th1 N2 110.75(9) . . ?
N1 Th1 N2 53.54(10) . . ?
N4 Th1 N2 150.37(9) . . ?
N6 Th1 N2 89.81(9) . . ?
O1 Th1 N5 132.34(9) . . ?
N1 Th1 N5 141.27(9) . . ?
N4 Th1 N5 83.49(9) . . ?
N6 Th1 N5 53.04(9) . . ?
N2 Th1 N5 93.09(9) . . ?
O1 Th1 N3 128.89(9) . . ?
N1 Th1 N3 81.26(10) . . ?
N4 Th1 N3 52.86(9) . . ?
N6 Th1 N3 137.87(9) . . ?
N2 Th1 N3 97.56(9) . . ?
N5 Th1 N3 85.07(9) . . ?
O1 Th1 C4 98.96(9) . . ?
N1 Th1 C4 26.58(10) . . ?
N4 Th1 C4 134.73(10) . . ?
N6 Th1 C4 113.74(10) . . ?
N2 Th1 C4 27.10(10) . . ?
N5 Th1 C4 117.22(10) . . ?
N3 Th1 C4 87.31(9) . . ?
O1 Th1 C20 107.80(9) . . ?
N1 Th1 C20 148.15(9) . . ?
N4 Th1 C20 94.84(9) . . ?
N6 Th1 C20 26.73(9) . . ?
N2 Th1 C20 94.99(9) . . ?
N5 Th1 C20 26.70(9) . . ?
N3 Th1 C20 111.14(10) . . ?
C4 Th1 C20 122.09(10) . . ?
O1 Th1 C12 113.70(9) . . ?
N1 Th1 C12 100.52(10) . . ?
N4 Th1 C12 26.47(9) . . ?
N6 Th1 C12 125.71(9) . . ?
N2 Th1 C12 123.90(9) . . ?
N5 Th1 C12 81.26(9) . . ?
N3 Th1 C12 26.58(9) . . ?
C4 Th1 C12 112.54(10) . . ?
C20 Th1 C12 102.14(10) . . ?
O2B Th2 N12 92.1(3) . . ?
O2A Th2 N12 78.06(18) . . ?
O2B Th2 N7 80.9(4) . . ?
O2A Th2 N7 102.6(3) . . ?
N12 Th2 N7 119.39(10) . . ?
O2B Th2 N10 86.62(18) . . ?
O2A Th2 N10 83.02(12) . . ?
N12 Th2 N10 130.03(9) . . ?
N7 Th2 N10 109.69(10) . . ?
O2B Th2 N11 123.0(4) . . ?
O2A Th2 N11 101.0(2) . . ?
N12 Th2 N11 53.23(9) . . ?
N7 Th2 N11 152.72(10) . . ?
N10 Th2 N11 86.57(9) . . ?
O2B Th2 N9 128.7(2) . . ?
O2A Th2 N9 134.76(12) . . ?
N12 Th2 N9 137.11(10) . . ?
N7 Th2 N9 84.30(11) . . ?
N10 Th2 N9 53.28(9) . . ?
N11 Th2 N9 88.77(9) . . ?
O2B Th2 N8 121.1(3) . . ?
O2A Th2 N8 134.48(16) . . ?
N12 Th2 N8 83.23(9) . . ?
N7 Th2 N8 53.05(10) . . ?
N10 Th2 N8 138.12(9) . . ?
N11 Th2 N8 100.17(9) . . ?
N9 Th2 N8 85.34(9) . . ?
O2B Th2 C49 104.5(4) . . ?
O2A Th2 C49 84.5(2) . . ?
N12 Th2 C49 27.00(10) . . ?
N7 Th2 C49 144.12(10) . . ?
N10 Th2 C49 106.05(9) . . ?
N11 Th2 C49 27.25(9) . . ?
N9 Th2 C49 115.63(10) . . ?
N8 Th2 C49 96.98(9) . . ?
O2B Th2 C41 107.62(18) . . ?
O2A Th2 C41 108.71(12) . . ?
N12 Th2 C41 141.75(9) . . ?
N7 Th2 C41 96.37(10) . . ?
N10 Th2 C41 26.70(9) . . ?
N11 Th2 C41 88.83(9) . . ?
N9 Th2 C41 26.65(9) . . ?
N8 Th2 C41 111.56(9) . . ?
C49 Th2 C41 114.79(10) . . ?
O2B Th2 C33 103.0(4) . . ?
O2A Th2 C33 122.6(2) . . ?
N12 Th2 C33 103.36(9) . . ?
N7 Th2 C33 26.79(10) . . ?
N10 Th2 C33 125.60(10) . . ?
N11 Th2 C33 126.07(10) . . ?
N9 Th2 C33 82.16(10) . . ?
N8 Th2 C33 26.40(9) . . ?
C49 Th2 C33 122.06(10) . . ?
C41 Th2 C33 103.60(10) . . ?

_refine_diff_density_max         3.302
_refine_diff_density_min         -2.439
_refine_diff_density_rms         0.105

####################################################################### 
# 
# 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_Th(BIMA)2(BIMA_Star)
_database_code_depnum_ccdc_archive 'CCDC 1811116'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_Th(BIMA)2(BIMA_Star) 
;
PROBLEM: Check Calcd Resid. Dens.  1.76A   From C14             2.73 eA-3
RESPONSE: Unresolved minor twinning
;
# Added during the CSD deposition process: Thursday 14 December 2017 01:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th[(iPr)NC(CH2)N(iPr)](BIMA)2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13.75 H25 N3 Th0.50'
_chemical_formula_weight         348.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.5082(5)
_cell_length_b                   12.3194(5)
_cell_length_c                   12.8462(5)
_cell_angle_alpha                61.8432(7)
_cell_angle_beta                 79.1570(8)
_cell_angle_gamma                86.2752(8)
_cell_volume                     1576.47(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9709
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.35

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.753
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            47536
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.802
_diffrn_reflns_theta_max         25.355
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5773
_reflns_number_gt                5597
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0154P)²+4.5795P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5773
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_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
C1 C 0.3852(3) 0.0381(3) 0.3035(4) 0.0319(8) Uani 1 1 d . . . . .
H1A H 0.4332 0.1057 0.2348 0.048 Uiso 1 1 calc R U . . .
H1B H 0.4096 -0.0403 0.3049 0.048 Uiso 1 1 calc R U . . .
H1C H 0.3965 0.0364 0.3779 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2551(3) 0.0572(3) 0.2924(3) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.2421 0.0473 0.2225 0.028 Uiso 1 1 calc R U . . .
C3 C 0.1792(3) -0.0400(3) 0.4074(3) 0.0310(8) Uani 1 1 d . . . . .
H3A H 0.1897 -0.0291 0.4759 0.046 Uiso 1 1 calc R U . . .
H3B H 0.2039 -0.1225 0.4205 0.046 Uiso 1 1 calc R U . . .
H3C H 0.0957 -0.0305 0.3992 0.046 Uiso 1 1 calc R U . . .
C4 C 0.1255(3) 0.2344(3) 0.2358(3) 0.0187(6) Uani 1 1 d . . . . .
C5 C 0.0298(3) 0.1685(3) 0.2193(3) 0.0272(7) Uani 1 1 d . . . . .
H5A H 0.0626 0.0961 0.2129 0.041 Uiso 1 1 calc R U . . .
H5B H -0.0003 0.2243 0.1459 0.041 Uiso 1 1 calc R U . . .
H5C H -0.0350 0.1425 0.2884 0.041 Uiso 1 1 calc R U . . .
C6 C -0.0551(3) 0.3967(4) 0.3261(4) 0.0349(9) Uani 1 1 d . . . . .
H6A H -0.0705 0.3087 0.3811 0.052 Uiso 1 1 calc R U . . .
H6B H -0.1300 0.4400 0.3203 0.052 Uiso 1 1 calc R U . . .
H6C H -0.0026 0.4301 0.3566 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0039(3) 0.4142(3) 0.2020(3) 0.0224(7) Uani 1 1 d . . . . .
H7 H -0.0482 0.3762 0.1732 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0229(3) 0.5503(3) 0.1136(4) 0.0315(8) Uani 1 1 d . . . . .
H8A H 0.0758 0.5876 0.1402 0.047 Uiso 1 1 calc R U . . .
H8B H -0.0533 0.5911 0.1095 0.047 Uiso 1 1 calc R U . . .
H8C H 0.0586 0.5601 0.0340 0.047 Uiso 1 1 calc R U . . .
C9 C 0.1670(5) 0.6869(5) 0.3150(5) 0.0600(14) Uani 1 1 d . . . . .
H9A H 0.1112 0.6574 0.2844 0.090 Uiso 1 1 calc R U . . .
H9B H 0.1670 0.7771 0.2768 0.090 Uiso 1 1 calc R U . . .
H9C H 0.1431 0.6534 0.4021 0.090 Uiso 1 1 calc R U . . .
C10 C 0.2914(4) 0.6446(4) 0.2866(4) 0.0453(11) Uani 1 1 d . . . . .
H10 H 0.3146 0.6933 0.1975 0.054 Uiso 1 1 calc R U . . .
C11 C 0.3831(5) 0.6813(5) 0.3359(4) 0.0555(13) Uani 1 1 d . . . . .
H11A H 0.3613 0.6438 0.4235 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3863 0.7712 0.3019 0.083 Uiso 1 1 calc R U . . .
H11C H 0.4608 0.6527 0.3142 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2754(3) 0.4184(4) 0.4209(3) 0.0306(8) Uani 1 1 d . . . . .
C13 C 0.2261(5) 0.4296(5) 0.5329(4) 0.0558(13) Uani 1 1 d . . . . .
H13A H 0.1394 0.4247 0.5471 0.084 Uiso 1 1 calc R U . . .
H13B H 0.2517 0.5089 0.5227 0.084 Uiso 1 1 calc R U . . .
H13C H 0.2551 0.3626 0.6017 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1424(4) 0.1578(4) 0.5793(4) 0.0406(9) Uani 1 1 d . . . . .
H14A H 0.1318 0.0706 0.6388 0.061 Uiso 1 1 calc R U . . .
H14B H 0.1006 0.1742 0.5138 0.061 Uiso 1 1 calc R U . . .
H14C H 0.1103 0.2088 0.6173 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2725(4) 0.1885(4) 0.5300(4) 0.0435(10) Uani 1 1 d . . . . .
H15 H 0.2942 0.1315 0.4945 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3535(5) 0.1515(6) 0.6162(6) 0.0762(18) Uani 1 1 d . . . . .
H16A H 0.4353 0.1697 0.5728 0.114 Uiso 1 1 calc R U . . .
H16B H 0.3430 0.0629 0.6709 0.114 Uiso 1 1 calc R U . . .
H16C H 0.3360 0.1970 0.6623 0.114 Uiso 1 1 calc R U . . .
C17 C 0.6068(3) 0.3873(5) 0.3362(4) 0.0405(10) Uani 1 1 d . . . . .
H17A H 0.5904 0.4754 0.2985 0.061 Uiso 1 1 calc R U . . .
H17B H 0.6723 0.3721 0.3799 0.061 Uiso 1 1 calc R U . . .
H17C H 0.5361 0.3407 0.3921 0.061 Uiso 1 1 calc R U . . .
C18 C 0.6405(3) 0.3465(4) 0.2398(3) 0.0288(8) Uani 1 1 d . . . . .
H18 H 0.7073 0.4006 0.1783 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6798(3) 0.2134(4) 0.2944(4) 0.0418(10) Uani 1 1 d . . . . .
H19A H 0.6158 0.1601 0.3568 0.063 Uiso 1 1 calc R U . . .
H19B H 0.7500 0.2066 0.3298 0.063 Uiso 1 1 calc R U . . .
H19C H 0.6989 0.1879 0.2316 0.063 Uiso 1 1 calc R U . . .
C20 C 0.5532(3) 0.3543(3) 0.0762(3) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.6620(3) 0.3826(3) -0.0090(3) 0.0228(7) Uani 1 1 d . . . . .
H21A H 0.6726 0.3207 -0.0384 0.027 Uiso 1 1 calc R U . . .
H21B H 0.7287 0.3758 0.0322 0.027 Uiso 1 1 calc R U . . .
C22 C 0.4779(4) 0.1814(4) -0.0221(4) 0.0376(9) Uani 1 1 d . . . . .
H22A H 0.5584 0.1691 -0.0043 0.056 Uiso 1 1 calc R U . . .
H22B H 0.4769 0.1737 -0.0944 0.056 Uiso 1 1 calc R U . . .
H22C H 0.4239 0.1192 0.0457 0.056 Uiso 1 1 calc R U . . .
C23 C 0.4382(3) 0.3103(3) -0.0427(3) 0.0258(7) Uani 1 1 d . . . . .
H23 H 0.4888 0.3736 -0.1166 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3094(3) 0.3252(4) -0.0597(3) 0.0359(9) Uani 1 1 d . . . . .
H24A H 0.2605 0.2590 0.0096 0.054 Uiso 1 1 calc R U . . .
H24B H 0.3030 0.3211 -0.1328 0.054 Uiso 1 1 calc R U . . .
H24C H 0.2821 0.4050 -0.0669 0.054 Uiso 1 1 calc R U . . .
C25 C 0.1881(9) -0.0011(9) -0.0593(9) 0.120(3) Uiso 1 1 d . . . A -1
C26 C -0.0055(8) 0.1060(8) -0.0405(8) 0.0369(18) Uiso 0.5 1 d . . P A -1
C27 C 0.0640(12) 0.1145(13) -0.0683(12) 0.163(5) Uiso 1 1 d . . . A -1
C28 C -0.0979(11) 0.1121(11) -0.0059(11) 0.067(3) Uiso 0.5 1 d . . P A -1
C29 C 0.0767(11) -0.0052(12) -0.0149(11) 0.070(3) Uiso 0.5 1 d . . P A -1
N1 N 0.2251(2) 0.1831(2) 0.2712(2) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.1175(2) 0.3534(2) 0.2102(2) 0.0194(5) Uani 1 1 d . . . . .
N3 N 0.2990(3) 0.5152(3) 0.3111(3) 0.0303(7) Uani 1 1 d . . . . .
N4 N 0.2968(2) 0.3100(3) 0.4229(2) 0.0252(6) Uani 1 1 d . . . . .
N5 N 0.5388(2) 0.3598(3) 0.1822(2) 0.0210(6) Uani 1 1 d . . . . .
N6 N 0.4472(2) 0.3296(2) 0.0592(2) 0.0204(6) Uani 1 1 d . . . . .
Th1 Th 0.32918(2) 0.38643(2) 0.20264(2) 0.01698(4) Uani 1 1 d . . . . .


_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
C1 C2 1.523(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.472(4) . ?
C2 C3 1.536(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.323(4) . ?
C4 N2 1.343(4) . ?
C4 C5 1.512(4) . ?
C4 Th1 2.936(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.529(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.460(4) . ?
C7 C8 1.519(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.472(5) . ?
C10 C11 1.518(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.330(5) . ?
C12 N3 1.340(5) . ?
C12 C13 1.512(5) . ?
C12 Th1 2.959(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.509(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.469(7) . ?
C15 N4 1.475(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.459(4) . ?
C18 C19 1.524(6) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N6 1.357(4) . ?
C20 N5 1.374(4) . ?
C20 C21 1.438(4) . ?
C20 Th1 2.888(3) . ?
C21 Th1 2.749(3) 2_665 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.534(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.459(4) . ?
C23 C24 1.525(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C29 1.295(14) . ?
C25 C27 1.929(16) . ?
C26 C27 0.805(14) . ?
C26 C28 1.085(14) . ?
C26 C29 1.550(15) . ?
C27 C29 1.312(16) . ?
C27 C28 1.881(17) . ?
N1 Th1 2.528(3) . ?
N2 Th1 2.472(2) . ?
N3 Th1 2.532(3) . ?
N4 Th1 2.484(3) . ?
N5 Th1 2.395(3) . ?
N6 Th1 2.425(3) . ?
Th1 C21 2.749(3) 2_665 ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 108.6(3) . . ?
N1 C2 C3 111.7(3) . . ?
C1 C2 C3 109.2(3) . . ?
N1 C2 H2 109.1 . . ?
C1 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 114.4(3) . . ?
N1 C4 C5 123.8(3) . . ?
N2 C4 C5 121.7(3) . . ?
N1 C4 Th1 59.19(16) . . ?
N2 C4 Th1 56.84(15) . . ?
C5 C4 Th1 165.6(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 109.7(3) . . ?
N2 C7 C6 109.3(3) . . ?
C8 C7 C6 110.4(3) . . ?
N2 C7 H7 109.1 . . ?
C8 C7 H7 109.1 . . ?
C6 C7 H7 109.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 113.0(4) . . ?
N3 C10 C9 115.4(4) . . ?
C11 C10 C9 113.1(4) . . ?
N3 C10 H10 104.6 . . ?
C11 C10 H10 104.6 . . ?
C9 C10 H10 104.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 114.1(3) . . ?
N4 C12 C13 122.4(4) . . ?
N3 C12 C13 123.5(4) . . ?
N4 C12 Th1 56.42(17) . . ?
N3 C12 Th1 58.54(18) . . ?
C13 C12 Th1 170.1(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N4 116.5(4) . . ?
C16 C15 C14 117.8(4) . . ?
N4 C15 C14 113.7(3) . . ?
C16 C15 H15 101.7 . . ?
N4 C15 H15 101.7 . . ?
C14 C15 H15 101.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 108.9(3) . . ?
N5 C18 C19 110.5(3) . . ?
C17 C18 C19 110.5(3) . . ?
N5 C18 H18 109.0 . . ?
C17 C18 H18 109.0 . . ?
C19 C18 H18 109.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 109.7(3) . . ?
N6 C20 C21 125.2(3) . . ?
N5 C20 C21 124.9(3) . . ?
N6 C20 Th1 56.73(15) . . ?
N5 C20 Th1 55.53(15) . . ?
C21 C20 Th1 160.6(2) . . ?
C20 C21 Th1 113.7(2) . 2_665 ?
C20 C21 H21A 108.8 . . ?
Th1 C21 H21A 108.8 2_665 . ?
C20 C21 H21B 108.8 . . ?
Th1 C21 H21B 108.8 2_665 . ?
H21A C21 H21B 107.7 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.2(3) . . ?
N6 C23 C22 111.5(3) . . ?
C24 C23 C22 109.3(3) . . ?
N6 C23 H23 109.2 . . ?
C24 C23 H23 109.2 . . ?
C22 C23 H23 109.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C29 C25 C27 42.6(7) . . ?
C27 C26 C28 169.3(17) . . ?
C27 C26 C29 57.8(12) . . ?
C28 C26 C29 132.0(11) . . ?
C26 C27 C29 90.9(15) . . ?
C26 C27 C28 6.1(10) . . ?
C29 C27 C28 96.6(11) . . ?
C26 C27 C25 132.8(16) . . ?
C29 C27 C25 41.9(7) . . ?
C28 C27 C25 138.6(9) . . ?
C26 C28 C27 4.5(7) . . ?
C25 C29 C27 95.5(12) . . ?
C25 C29 C26 126.7(11) . . ?
C27 C29 C26 31.3(7) . . ?
C4 N1 C2 122.4(3) . . ?
C4 N1 Th1 94.11(19) . . ?
C2 N1 Th1 138.93(19) . . ?
C4 N2 C7 121.3(3) . . ?
C4 N2 Th1 96.12(18) . . ?
C7 N2 Th1 142.5(2) . . ?
C12 N3 C10 124.3(3) . . ?
C12 N3 Th1 94.6(2) . . ?
C10 N3 Th1 140.7(2) . . ?
C12 N4 C15 125.6(3) . . ?
C12 N4 Th1 97.1(2) . . ?
C15 N4 Th1 135.3(3) . . ?
C20 N5 C18 120.1(3) . . ?
C20 N5 Th1 96.25(18) . . ?
C18 N5 Th1 143.7(2) . . ?
C20 N6 C23 121.1(3) . . ?
C20 N6 Th1 95.38(19) . . ?
C23 N6 Th1 141.3(2) . . ?
N5 Th1 N6 55.17(9) . . ?
N5 Th1 N2 160.49(9) . . ?
N6 Th1 N2 108.84(9) . . ?
N5 Th1 N4 94.73(9) . . ?
N6 Th1 N4 136.83(9) . . ?
N2 Th1 N4 91.54(9) . . ?
N5 Th1 N1 109.62(9) . . ?
N6 Th1 N1 81.90(8) . . ?
N2 Th1 N1 53.24(8) . . ?
N4 Th1 N1 80.89(9) . . ?
N5 Th1 N3 101.70(10) . . ?
N6 Th1 N3 150.74(9) . . ?
N2 Th1 N3 96.84(9) . . ?
N4 Th1 N3 53.05(10) . . ?
N1 Th1 N3 125.91(9) . . ?
N5 Th1 C21 96.03(9) . 2_665 ?
N6 Th1 C21 84.37(9) . 2_665 ?
N2 Th1 C21 92.97(9) . 2_665 ?
N4 Th1 C21 133.47(10) . 2_665 ?
N1 Th1 C21 135.73(9) . 2_665 ?
N3 Th1 C21 80.44(10) . 2_665 ?
N5 Th1 C20 28.22(9) . . ?
N6 Th1 C20 27.89(9) . . ?
N2 Th1 C20 136.73(9) . . ?
N4 Th1 C20 120.61(9) . . ?
N1 Th1 C20 100.79(8) . . ?
N3 Th1 C20 125.11(9) . . ?
C21 Th1 C20 84.97(9) 2_665 . ?
N5 Th1 C4 134.40(9) . . ?
N6 Th1 C4 92.47(8) . . ?
N2 Th1 C4 27.04(9) . . ?
N4 Th1 C4 89.50(9) . . ?
N1 Th1 C4 26.70(9) . . ?
N3 Th1 C4 116.49(9) . . ?
C21 Th1 C4 113.34(9) 2_665 . ?
C20 Th1 C4 117.91(9) . . ?
N5 Th1 C12 101.91(9) . . ?
N6 Th1 C12 156.04(10) . . ?
N2 Th1 C12 91.89(9) . . ?
N4 Th1 C12 26.50(10) . . ?
N1 Th1 C12 102.27(9) . . ?
N3 Th1 C12 26.83(10) . . ?
C21 Th1 C12 107.03(11) 2_665 . ?
C20 Th1 C12 130.06(9) . . ?
C4 Th1 C12 101.68(9) . . ?

_refine_diff_density_max         2.661
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.094

####################################################################### 
# 
# 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_Th(CNXylCH2TMS)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811109'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(CNXylCH2SiMe3)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H71 N7 Si Th'
_chemical_formula_weight         874.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   10.9839(5)
_cell_length_b                   20.9900(8)
_cell_length_c                   18.2460(8)
_cell_angle_alpha                90
_cell_angle_beta                 93.4600(18)
_cell_angle_gamma                90
_cell_volume                     4199.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9668
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.612
_shelx_estimated_absorpt_T_min   0.532
_shelx_estimated_absorpt_T_max   0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            60423
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.480
_diffrn_reflns_theta_max         25.459
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7751
_reflns_number_gt                7080
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0114P)²+10.0343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7751
_refine_ls_number_parameters     435
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0220
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0470
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.003
_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
C1 C 0.6219(4) 0.8036(3) 0.3359(3) 0.096(2) Uani 1 1 d . . . . .
H1A H 0.6778 0.8152 0.2982 0.143 Uiso 1 1 calc R U . . .
H1B H 0.6272 0.7577 0.3453 0.143 Uiso 1 1 calc R U . . .
H1C H 0.6443 0.8269 0.3813 0.143 Uiso 1 1 calc R U . . .
C2 C 0.5042(5) 0.8192(2) 0.3119(3) 0.0871(17) Uani 1 1 d . U . . .
H2 H 0.4672 0.7978 0.3542 0.105 Uiso 1 1 calc R U . . .
C3 C 0.4485(4) 0.8798(2) 0.3256(2) 0.0589(12) Uani 1 1 d . . . . .
H3A H 0.4900 0.8997 0.3688 0.088 Uiso 1 1 calc R U . . .
H3B H 0.3622 0.8734 0.3344 0.088 Uiso 1 1 calc R U . . .
H3C H 0.4554 0.9076 0.2828 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4475(3) 0.78544(14) 0.18503(19) 0.0301(7) Uani 1 1 d . . . . .
C5 C 0.5300(4) 0.83406(18) 0.1522(3) 0.0578(12) Uani 1 1 d . . . . .
H5A H 0.6084 0.8142 0.1432 0.087 Uiso 1 1 calc R U . . .
H5B H 0.5433 0.8697 0.1865 0.087 Uiso 1 1 calc R U . . .
H5C H 0.4917 0.8498 0.1058 0.087 Uiso 1 1 calc R U . . .
C6 C 0.3829(4) 0.6794(2) 0.0326(2) 0.0468(10) Uani 1 1 d . . . . .
H6A H 0.4545 0.6546 0.0501 0.070 Uiso 1 1 calc R U . . .
H6B H 0.3796 0.6817 -0.0212 0.070 Uiso 1 1 calc R U . . .
H6C H 0.3089 0.6587 0.0483 0.070 Uiso 1 1 calc R U . . .
C7 C 0.3918(4) 0.74526(18) 0.06377(19) 0.0424(9) Uani 1 1 d . . . . .
H7 H 0.4756 0.7612 0.0554 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3010(5) 0.7936(3) 0.0270(2) 0.0752(16) Uani 1 1 d . . . . .
H8A H 0.2176 0.7775 0.0295 0.113 Uiso 1 1 calc R U . . .
H8B H 0.3193 0.7993 -0.0245 0.113 Uiso 1 1 calc R U . . .
H8C H 0.3087 0.8345 0.0526 0.113 Uiso 1 1 calc R U . . .
C9 C 0.0315(6) 0.6738(3) 0.0721(3) 0.088(2) Uani 1 1 d . . . . .
H9A H -0.0292 0.6951 0.1007 0.132 Uiso 1 1 calc R U . . .
H9B H -0.0045 0.6641 0.0229 0.132 Uiso 1 1 calc R U . . .
H9C H 0.1021 0.7019 0.0680 0.132 Uiso 1 1 calc R U . . .
C10 C 0.0683(6) 0.6181(2) 0.1066(2) 0.0763(17) Uani 1 1 d . . . . .
H10 H -0.0119 0.6033 0.1234 0.092 Uiso 1 1 calc R U . . .
C11 C 0.1018(4) 0.5615(2) 0.0636(2) 0.0534(11) Uani 1 1 d . . . . .
H11A H 0.0535 0.5610 0.0167 0.080 Uiso 1 1 calc R U . . .
H11B H 0.0854 0.5228 0.0913 0.080 Uiso 1 1 calc R U . . .
H11C H 0.1888 0.5635 0.0545 0.080 Uiso 1 1 calc R U . . .
C12 C 0.0975(3) 0.59197(14) 0.23527(18) 0.0289(7) Uani 1 1 d . . . . .
C13 C -0.0277(3) 0.56042(18) 0.2334(2) 0.0422(9) Uani 1 1 d . . . . .
H13A H -0.0906 0.5919 0.2191 0.063 Uiso 1 1 calc R U . . .
H13B H -0.0424 0.5436 0.2822 0.063 Uiso 1 1 calc R U . . .
H13C H -0.0307 0.5255 0.1977 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1244(3) 0.49521(16) 0.3674(2) 0.0394(8) Uani 1 1 d . . . . .
H14A H 0.0419 0.4858 0.3468 0.059 Uiso 1 1 calc R U . . .
H14B H 0.1334 0.4796 0.4181 0.059 Uiso 1 1 calc R U . . .
H14C H 0.1843 0.4741 0.3380 0.059 Uiso 1 1 calc R U . . .
C15 C 0.1455(3) 0.56729(16) 0.36658(17) 0.0299(7) Uani 1 1 d . . . . .
H15 H 0.2212 0.5743 0.3988 0.036 Uiso 1 1 calc R U . . .
C16 C 0.0452(3) 0.60414(19) 0.4036(2) 0.0436(9) Uani 1 1 d . . . . .
H16A H 0.0646 0.6497 0.4039 0.065 Uiso 1 1 calc R U . . .
H16B H 0.0403 0.5891 0.4542 0.065 Uiso 1 1 calc R U . . .
H16C H -0.0333 0.5971 0.3763 0.065 Uiso 1 1 calc R U . . .
C17 C -0.0588(3) 0.7604(2) 0.2671(3) 0.0564(11) Uani 1 1 d . . . . .
H17A H -0.0500 0.7234 0.2352 0.085 Uiso 1 1 calc R U . . .
H17B H -0.1221 0.7887 0.2453 0.085 Uiso 1 1 calc R U . . .
H17C H -0.0821 0.7462 0.3155 0.085 Uiso 1 1 calc R U . . .
C18 C 0.0617(3) 0.79612(16) 0.27543(19) 0.0354(8) Uani 1 1 d . . . . .
H18 H 0.0544 0.8318 0.3112 0.043 Uiso 1 1 calc R U . . .
C19 C 0.0961(3) 0.82297(17) 0.2022(2) 0.0423(9) Uani 1 1 d . . . . .
H19A H 0.1729 0.8467 0.2091 0.064 Uiso 1 1 calc R U . . .
H19B H 0.0316 0.8516 0.1827 0.064 Uiso 1 1 calc R U . . .
H19C H 0.1062 0.7880 0.1675 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2082(3) 0.75456(14) 0.37106(16) 0.0271(7) Uani 1 1 d . . . . .
C21 C 0.1734(4) 0.80572(17) 0.42506(19) 0.0446(9) Uani 1 1 d . . . . .
H21A H 0.1832 0.8479 0.4030 0.067 Uiso 1 1 calc R U . . .
H21B H 0.2264 0.8024 0.4701 0.067 Uiso 1 1 calc R U . . .
H21C H 0.0883 0.7998 0.4369 0.067 Uiso 1 1 calc R U . . .
C22 C 0.2756(3) 0.68146(17) 0.51895(18) 0.0360(8) Uani 1 1 d . . . . .
H22A H 0.1991 0.7056 0.5187 0.054 Uiso 1 1 calc R U . . .
H22B H 0.3187 0.6850 0.5674 0.054 Uiso 1 1 calc R U . . .
H22C H 0.2576 0.6366 0.5082 0.054 Uiso 1 1 calc R U . . .
C23 C 0.3554(3) 0.70844(15) 0.46068(16) 0.0266(7) Uani 1 1 d . . . . .
H23 H 0.3793 0.7529 0.4752 0.032 Uiso 1 1 calc R U . . .
C24 C 0.4697(3) 0.6692(2) 0.45809(19) 0.0451(10) Uani 1 1 d . . . . .
H24A H 0.4486 0.6260 0.4412 0.068 Uiso 1 1 calc R U . . .
H24B H 0.5107 0.6671 0.5073 0.068 Uiso 1 1 calc R U . . .
H24C H 0.5244 0.6889 0.4241 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4694(3) 0.48955(16) 0.38915(18) 0.0329(7) Uani 1 1 d . . . . .
H25A H 0.4094 0.4937 0.3475 0.049 Uiso 1 1 calc R U . . .
H25B H 0.4472 0.5179 0.4289 0.049 Uiso 1 1 calc R U . . .
H25C H 0.4707 0.4454 0.4066 0.049 Uiso 1 1 calc R U . . .
C26 C 0.7322(3) 0.51624(18) 0.44222(18) 0.0382(8) Uani 1 1 d . . . . .
H26A H 0.7333 0.4754 0.4682 0.057 Uiso 1 1 calc R U . . .
H26B H 0.7061 0.5500 0.4749 0.057 Uiso 1 1 calc R U . . .
H26C H 0.8142 0.5258 0.4269 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6799(3) 0.45043(16) 0.29594(18) 0.0331(7) Uani 1 1 d . . . . .
H27A H 0.6878 0.4094 0.3214 0.050 Uiso 1 1 calc R U . . .
H27B H 0.7596 0.4634 0.2797 0.050 Uiso 1 1 calc R U . . .
H27C H 0.6220 0.4463 0.2532 0.050 Uiso 1 1 calc R U . . .
C28 C 0.6242(3) 0.59318(14) 0.31440(16) 0.0235(6) Uani 1 1 d . . . . .
H28A H 0.6545 0.6245 0.3518 0.028 Uiso 1 1 calc R U . . .
H28B H 0.6836 0.5921 0.2757 0.028 Uiso 1 1 calc R U . . .
C29 C 0.5057(3) 0.61721(13) 0.28059(15) 0.0216(6) Uani 1 1 d . . . . .
C30 C 0.5324(3) 0.56847(15) 0.16190(16) 0.0253(6) Uani 1 1 d . . . . .
C31 C 0.6792(3) 0.66019(16) 0.14629(18) 0.0329(7) Uani 1 1 d . . . . .
H31A H 0.6091 0.6890 0.1471 0.049 Uiso 1 1 calc R U . . .
H31B H 0.7326 0.6740 0.1082 0.049 Uiso 1 1 calc R U . . .
H31C H 0.7246 0.6610 0.1942 0.049 Uiso 1 1 calc R U . . .
C32 C 0.6351(3) 0.59334(16) 0.12987(16) 0.0293(7) Uani 1 1 d . . . . .
C33 C 0.6933(3) 0.55507(19) 0.07957(18) 0.0417(9) Uani 1 1 d . . . . .
H33 H 0.7635 0.5706 0.0573 0.050 Uiso 1 1 calc R U . . .
C34 C 0.6494(4) 0.4949(2) 0.0621(2) 0.0491(10) Uani 1 1 d . . . . .
H34 H 0.6908 0.4691 0.0288 0.059 Uiso 1 1 calc R U . . .
C35 C 0.5466(4) 0.47206(18) 0.09226(19) 0.0423(9) Uani 1 1 d . . . . .
H35 H 0.5169 0.4309 0.0788 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4855(3) 0.50811(15) 0.14206(17) 0.0301(7) Uani 1 1 d . . . . .
C37 C 0.3718(3) 0.48346(16) 0.17424(19) 0.0363(8) Uani 1 1 d . . . . .
H37A H 0.3310 0.4532 0.1400 0.054 Uiso 1 1 calc R U . . .
H37B H 0.3169 0.5191 0.1828 0.054 Uiso 1 1 calc R U . . .
H37C H 0.3935 0.4620 0.2209 0.054 Uiso 1 1 calc R U . . .
N1 N 0.4400(3) 0.77844(13) 0.25683(17) 0.0411(7) Uani 1 1 d . . . . .
N2 N 0.3800(2) 0.74496(12) 0.14376(14) 0.0282(6) Uani 1 1 d . . . . .
N3 N 0.1372(3) 0.62250(13) 0.17774(15) 0.0359(7) Uani 1 1 d . . . . .
N4 N 0.1733(2) 0.59324(12) 0.29456(13) 0.0238(5) Uani 1 1 d . . . . .
N5 N 0.1580(2) 0.75245(12) 0.30284(14) 0.0286(6) Uani 1 1 d . . . . .
N6 N 0.2928(2) 0.71055(11) 0.38726(13) 0.0232(5) Uani 1 1 d . . . . .
N7 N 0.4685(2) 0.60556(11) 0.21296(13) 0.0208(5) Uani 1 1 d . . . . .
Si1 Si 0.62360(7) 0.51158(4) 0.35964(4) 0.02407(18) Uani 1 1 d . . . . .
Th1 Th 0.31116(2) 0.67955(2) 0.25333(2) 0.01931(4) Uani 1 1 d . . . . .


_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
C1 C2 1.379(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.440(6) . ?
C2 N1 1.468(5) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.326(5) . ?
C4 N2 1.331(4) . ?
C4 C5 1.512(5) . ?
C4 Th1 2.993(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.496(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.473(4) . ?
C7 C8 1.546(5) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.377(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.466(4) . ?
C10 C11 1.481(6) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.325(4) . ?
C12 N3 1.326(4) . ?
C12 C13 1.525(5) . ?
C12 Th1 2.984(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.471(4) . ?
C15 C16 1.536(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.520(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.465(4) . ?
C18 C19 1.519(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N6 1.331(4) . ?
C20 N5 1.331(4) . ?
C20 C21 1.522(4) . ?
C20 Th1 2.944(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.469(4) . ?
C23 C24 1.505(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.866(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.867(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si1 1.862(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.494(4) . ?
C28 Si1 1.901(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 N7 1.299(4) . ?
C29 Th1 2.529(3) . ?
C30 C32 1.402(4) . ?
C30 C36 1.407(4) . ?
C30 N7 1.430(4) . ?
C31 C32 1.509(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.403(5) . ?
C33 C34 1.381(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.503(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 Th1 2.511(3) . ?
N2 Th1 2.576(2) . ?
N3 Th1 2.583(3) . ?
N4 Th1 2.505(2) . ?
N5 Th1 2.484(2) . ?
N6 Th1 2.548(2) . ?
N7 Th1 2.469(2) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 123.7(4) . . ?
C1 C2 N1 118.8(4) . . ?
C3 C2 N1 116.2(4) . . ?
C1 C2 H2 93.8 . . ?
C3 C2 H2 93.8 . . ?
N1 C2 H2 93.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 115.0(3) . . ?
N1 C4 C5 122.7(3) . . ?
N2 C4 C5 122.2(3) . . ?
N1 C4 Th1 56.22(16) . . ?
N2 C4 Th1 59.08(16) . . ?
C5 C4 Th1 173.1(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 111.4(3) . . ?
N2 C7 C8 109.9(3) . . ?
C6 C7 C8 114.5(4) . . ?
N2 C7 H7 106.8 . . ?
C6 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C9 C10 N3 118.2(4) . . ?
C9 C10 C11 120.9(4) . . ?
N3 C10 C11 112.8(4) . . ?
C9 C10 H10 99.5 . . ?
N3 C10 H10 99.5 . . ?
C11 C10 H10 99.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 114.6(3) . . ?
N4 C12 C13 123.3(3) . . ?
N3 C12 C13 122.1(3) . . ?
N4 C12 Th1 56.35(16) . . ?
N3 C12 Th1 59.71(17) . . ?
C13 C12 Th1 166.5(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C14 114.5(3) . . ?
N4 C15 C16 113.5(3) . . ?
C14 C15 C16 112.3(3) . . ?
N4 C15 H15 105.1 . . ?
C14 C15 H15 105.1 . . ?
C16 C15 H15 105.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 108.6(3) . . ?
N5 C18 C17 109.4(3) . . ?
C19 C18 C17 110.9(3) . . ?
N5 C18 H18 109.3 . . ?
C19 C18 H18 109.3 . . ?
C17 C18 H18 109.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 115.4(3) . . ?
N6 C20 C21 123.1(3) . . ?
N5 C20 C21 121.5(3) . . ?
N6 C20 Th1 59.79(15) . . ?
N5 C20 Th1 57.01(15) . . ?
C21 C20 Th1 166.5(2) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 109.5(2) . . ?
N6 C23 C22 112.9(3) . . ?
C24 C23 C22 109.5(3) . . ?
N6 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Si1 117.2(2) . . ?
C29 C28 H28A 108.0 . . ?
Si1 C28 H28A 108.0 . . ?
C29 C28 H28B 108.0 . . ?
Si1 C28 H28B 108.0 . . ?
H28A C28 H28B 107.2 . . ?
N7 C29 C28 123.0(3) . . ?
N7 C29 Th1 72.38(16) . . ?
C28 C29 Th1 163.8(2) . . ?
C32 C30 C36 121.3(3) . . ?
C32 C30 N7 120.5(3) . . ?
C36 C30 N7 118.1(3) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 118.0(3) . . ?
C30 C32 C31 121.4(3) . . ?
C33 C32 C31 120.6(3) . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C35 C34 C33 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C30 118.4(3) . . ?
C35 C36 C37 121.0(3) . . ?
C30 C36 C37 120.6(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C4 N1 C2 123.8(4) . . ?
C4 N1 Th1 97.75(19) . . ?
C2 N1 Th1 138.3(3) . . ?
C4 N2 C7 118.6(3) . . ?
C4 N2 Th1 94.62(19) . . ?
C7 N2 Th1 144.9(2) . . ?
C12 N3 C10 119.6(4) . . ?
C12 N3 Th1 93.98(18) . . ?
C10 N3 Th1 145.9(3) . . ?
C12 N4 C15 124.6(3) . . ?
C12 N4 Th1 97.52(19) . . ?
C15 N4 Th1 134.23(18) . . ?
C20 N5 C18 123.2(3) . . ?
C20 N5 Th1 96.28(19) . . ?
C18 N5 Th1 138.8(2) . . ?
C20 N6 C23 120.4(2) . . ?
C20 N6 Th1 93.37(17) . . ?
C23 N6 Th1 143.80(19) . . ?
C29 N7 C30 125.6(2) . . ?
C29 N7 Th1 77.51(17) . . ?
C30 N7 Th1 156.46(18) . . ?
C27 Si1 C25 110.53(15) . . ?
C27 Si1 C26 108.64(16) . . ?
C25 Si1 C26 109.08(16) . . ?
C27 Si1 C28 109.87(14) . . ?
C25 Si1 C28 112.05(14) . . ?
C26 Si1 C28 106.53(15) . . ?
N7 Th1 N5 176.04(8) . . ?
N7 Th1 N4 94.66(8) . . ?
N5 Th1 N4 84.35(8) . . ?
N7 Th1 N1 97.12(9) . . ?
N5 Th1 N1 82.80(10) . . ?
N4 Th1 N1 160.05(9) . . ?
N7 Th1 C29 30.11(8) . . ?
N5 Th1 C29 146.08(9) . . ?
N4 Th1 C29 94.90(8) . . ?
N1 Th1 C29 87.39(9) . . ?
N7 Th1 N6 122.95(8) . . ?
N5 Th1 N6 53.10(8) . . ?
N4 Th1 N6 79.20(8) . . ?
N1 Th1 N6 80.89(9) . . ?
C29 Th1 N6 93.33(9) . . ?
N7 Th1 N2 81.96(8) . . ?
N5 Th1 N2 101.01(8) . . ?
N4 Th1 N2 146.04(8) . . ?
N1 Th1 N2 52.24(9) . . ?
C29 Th1 N2 98.29(9) . . ?
N6 Th1 N2 130.69(8) . . ?
N7 Th1 N3 93.31(9) . . ?
N5 Th1 N3 89.10(9) . . ?
N4 Th1 N3 51.98(8) . . ?
N1 Th1 N3 142.63(9) . . ?
C29 Th1 N3 117.02(9) . . ?
N6 Th1 N3 122.12(9) . . ?
N2 Th1 N3 94.31(9) . . ?
N7 Th1 C20 149.42(8) . . ?
N5 Th1 C20 26.71(9) . . ?
N4 Th1 C20 84.37(8) . . ?
N1 Th1 C20 77.30(10) . . ?
C29 Th1 C20 119.37(9) . . ?
N6 Th1 C20 26.83(8) . . ?
N2 Th1 C20 115.15(8) . . ?
N3 Th1 C20 109.46(9) . . ?
N7 Th1 C12 98.02(8) . . ?
N5 Th1 C12 82.78(9) . . ?
N4 Th1 C12 26.13(8) . . ?
N1 Th1 C12 161.91(9) . . ?
C29 Th1 C12 110.64(8) . . ?
N6 Th1 C12 98.98(8) . . ?
N2 Th1 C12 120.57(8) . . ?
N3 Th1 C12 26.31(9) . . ?
C20 Th1 C12 94.35(9) . . ?
N7 Th1 C4 88.06(8) . . ?
N5 Th1 C4 93.48(8) . . ?
N4 Th1 C4 171.26(8) . . ?
N1 Th1 C4 26.03(9) . . ?
C29 Th1 C4 91.61(8) . . ?
N6 Th1 C4 106.26(9) . . ?
N2 Th1 C4 26.30(9) . . ?
N3 Th1 C4 119.64(9) . . ?
C20 Th1 C4 97.50(8) . . ?
C12 Th1 C4 145.22(9) . . ?

_refine_diff_density_max         1.103
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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_Th(ptolylNSiMe3)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811108'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(ptolylNSiMe3)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H67 N7 Si Th'
_chemical_formula_weight         834.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.6373(9)
_cell_length_b                   17.8743(14)
_cell_length_c                   17.1544(13)
_cell_angle_alpha                90
_cell_angle_beta                 90.033(3)
_cell_angle_gamma                90
_cell_volume                     3874.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9769
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.41

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.910
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.414
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            176871
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.645
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_full        26.440
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             7927
_reflns_number_gt                6616
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0083P)²+4.9680P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7927
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0153
_refine_ls_wR_factor_ref         0.0335
_refine_ls_wR_factor_gt          0.0309
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.007
_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
C1 C 0.82643(17) 0.78047(13) 0.42911(12) 0.0256(5) Uani 1 1 d . . . . .
H1A H 0.7930 0.8251 0.4513 0.038 Uiso 1 1 calc R U . . .
H1B H 0.8997 0.7770 0.4475 0.038 Uiso 1 1 calc R U . . .
H1C H 0.7873 0.7359 0.4456 0.038 Uiso 1 1 calc R U . . .
C2 C 0.82529(16) 0.78571(12) 0.34046(12) 0.0218(4) Uani 1 1 d . . . . .
H2 H 0.8594 0.8339 0.3248 0.026 Uiso 1 1 calc R U . . .
C3 C 0.88822(18) 0.72107(14) 0.30455(13) 0.0314(5) Uani 1 1 d . . . . .
H3A H 0.8536 0.6735 0.3171 0.047 Uiso 1 1 calc R U . . .
H3B H 0.9603 0.7211 0.3257 0.047 Uiso 1 1 calc R U . . .
H3C H 0.8911 0.7273 0.2478 0.047 Uiso 1 1 calc R U . . .
C4 C 0.69166(16) 0.81331(11) 0.24168(11) 0.0186(4) Uani 1 1 d . . . . .
C5 C 0.77267(17) 0.85307(13) 0.19165(13) 0.0277(5) Uani 1 1 d . . . . .
H5A H 0.8178 0.8160 0.1658 0.042 Uiso 1 1 calc R U . . .
H5B H 0.8163 0.8856 0.2245 0.042 Uiso 1 1 calc R U . . .
H5C H 0.7363 0.8833 0.1522 0.042 Uiso 1 1 calc R U . . .
C6 C 0.58364(18) 0.78684(13) 0.07658(12) 0.0264(5) Uani 1 1 d . . . . .
H6A H 0.6610 0.7852 0.0731 0.040 Uiso 1 1 calc R U . . .
H6B H 0.5546 0.8086 0.0287 0.040 Uiso 1 1 calc R U . . .
H6C H 0.5561 0.7360 0.0833 0.040 Uiso 1 1 calc R U . . .
C7 C 0.55117(17) 0.83485(12) 0.14636(11) 0.0217(4) Uani 1 1 d . . . . .
H7 H 0.5803 0.8864 0.1391 0.026 Uiso 1 1 calc R U . . .
C8 C 0.43131(18) 0.83976(14) 0.15146(12) 0.0288(5) Uani 1 1 d . . . . .
H8A H 0.4020 0.7897 0.1604 0.043 Uiso 1 1 calc R U . . .
H8B H 0.4032 0.8600 0.1026 0.043 Uiso 1 1 calc R U . . .
H8C H 0.4115 0.8727 0.1947 0.043 Uiso 1 1 calc R U . . .
C9 C 0.6603(2) 0.95774(13) 0.41602(14) 0.0340(6) Uani 1 1 d . . . . .
H9A H 0.6472 0.9391 0.4689 0.051 Uiso 1 1 calc R U . . .
H9B H 0.6928 1.0074 0.4188 0.051 Uiso 1 1 calc R U . . .
H9C H 0.7080 0.9234 0.3887 0.051 Uiso 1 1 calc R U . . .
C10 C 0.55626(17) 0.96286(11) 0.37210(12) 0.0233(4) Uani 1 1 d . . . . .
H10 H 0.5095 0.9994 0.3997 0.028 Uiso 1 1 calc R U . . .
C11 C 0.57682(18) 0.99200(12) 0.28957(13) 0.0271(5) Uani 1 1 d . . . . .
H11A H 0.6300 0.9605 0.2641 0.041 Uiso 1 1 calc R U . . .
H11B H 0.6027 1.0436 0.2923 0.041 Uiso 1 1 calc R U . . .
H11C H 0.5109 0.9906 0.2595 0.041 Uiso 1 1 calc R U . . .
C12 C 0.39906(16) 0.88556(11) 0.36359(11) 0.0185(4) Uani 1 1 d . . . . .
C13 C 0.33024(17) 0.95491(11) 0.35969(13) 0.0263(5) Uani 1 1 d . . . . .
H13A H 0.3123 0.9711 0.4126 0.039 Uiso 1 1 calc R U . . .
H13B H 0.2652 0.9435 0.3309 0.039 Uiso 1 1 calc R U . . .
H13C H 0.3688 0.9950 0.3330 0.039 Uiso 1 1 calc R U . . .
C14 C 0.20035(17) 0.80768(13) 0.27411(12) 0.0256(5) Uani 1 1 d . . . . .
H14A H 0.2036 0.8606 0.2595 0.038 Uiso 1 1 calc R U . . .
H14B H 0.1265 0.7909 0.2736 0.038 Uiso 1 1 calc R U . . .
H14C H 0.2415 0.7780 0.2368 0.038 Uiso 1 1 calc R U . . .
C15 C 0.24619(16) 0.79754(12) 0.35571(12) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.2424 0.7425 0.3657 0.025 Uiso 1 1 calc R U . . .
C16 C 0.17531(17) 0.83260(13) 0.41789(12) 0.0269(5) Uani 1 1 d . . . . .
H16A H 0.2118 0.8317 0.4683 0.040 Uiso 1 1 calc R U . . .
H16B H 0.1092 0.8041 0.4217 0.040 Uiso 1 1 calc R U . . .
H16C H 0.1594 0.8845 0.4036 0.040 Uiso 1 1 calc R U . . .
C17 C 0.40975(19) 0.81536(14) 0.55901(13) 0.0334(5) Uani 1 1 d . . . . .
H17A H 0.4218 0.8560 0.5217 0.050 Uiso 1 1 calc R U . . .
H17B H 0.3869 0.8364 0.6090 0.050 Uiso 1 1 calc R U . . .
H17C H 0.3548 0.7818 0.5389 0.050 Uiso 1 1 calc R U . . .
C18 C 0.51135(17) 0.77193(12) 0.57053(11) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.4976 0.7309 0.6089 0.027 Uiso 1 1 calc R U . . .
C19 C 0.59825(19) 0.82202(13) 0.60314(13) 0.0309(5) Uani 1 1 d . . . . .
H19A H 0.6633 0.7928 0.6095 0.046 Uiso 1 1 calc R U . . .
H19B H 0.5762 0.8419 0.6538 0.046 Uiso 1 1 calc R U . . .
H19C H 0.6112 0.8635 0.5670 0.046 Uiso 1 1 calc R U . . .
C20 C 0.59580(15) 0.67296(11) 0.49623(11) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.62013(18) 0.63033(12) 0.57038(12) 0.0260(5) Uani 1 1 d . . . . .
H21A H 0.6501 0.5814 0.5572 0.039 Uiso 1 1 calc R U . . .
H21B H 0.5548 0.6234 0.6003 0.039 Uiso 1 1 calc R U . . .
H21C H 0.6712 0.6587 0.6017 0.039 Uiso 1 1 calc R U . . .
C22 C 0.59738(17) 0.51148(11) 0.41906(13) 0.0238(4) Uani 1 1 d . . . . .
H22A H 0.5873 0.5043 0.4752 0.036 Uiso 1 1 calc R U . . .
H22B H 0.6287 0.4662 0.3965 0.036 Uiso 1 1 calc R U . . .
H22C H 0.5288 0.5213 0.3943 0.036 Uiso 1 1 calc R U . . .
C23 C 0.67057(16) 0.57740(12) 0.40536(12) 0.0235(4) Uani 1 1 d . . . . .
H23 H 0.6808 0.5791 0.3476 0.028 Uiso 1 1 calc R U . . .
C24 C 0.78096(17) 0.56395(13) 0.43868(15) 0.0316(5) Uani 1 1 d . . . . .
H24A H 0.8232 0.6096 0.4335 0.047 Uiso 1 1 calc R U . . .
H24B H 0.8152 0.5232 0.4100 0.047 Uiso 1 1 calc R U . . .
H24C H 0.7753 0.5504 0.4939 0.047 Uiso 1 1 calc R U . . .
C25 C 0.36345(15) 0.62563(10) 0.31340(11) 0.0156(4) Uani 1 1 d . . . . .
C26 C 0.26901(16) 0.61459(12) 0.27123(12) 0.0216(4) Uani 1 1 d . . . . .
H26 H 0.2695 0.6203 0.2162 0.026 Uiso 1 1 calc R U . . .
C27 C 0.17580(16) 0.59558(12) 0.30818(12) 0.0223(4) Uani 1 1 d . . . . .
H27 H 0.1140 0.5879 0.2777 0.027 Uiso 1 1 calc R U . . .
C28 C 0.16960(15) 0.58729(11) 0.38888(11) 0.0189(4) Uani 1 1 d . . . . .
C29 C 0.06714(16) 0.56355(13) 0.42648(13) 0.0261(5) Uani 1 1 d . . . . .
H29A H 0.0768 0.5604 0.4831 0.039 Uiso 1 1 calc R U . . .
H29B H 0.0461 0.5145 0.4062 0.039 Uiso 1 1 calc R U . . .
H29C H 0.0119 0.6003 0.4146 0.039 Uiso 1 1 calc R U . . .
C30 C 0.26072(15) 0.60134(11) 0.43128(11) 0.0180(4) Uani 1 1 d . . . . .
H30 H 0.2583 0.5988 0.4866 0.022 Uiso 1 1 calc R U . . .
C31 C 0.35576(15) 0.61915(10) 0.39476(11) 0.0166(4) Uani 1 1 d . . . . .
H31 H 0.4171 0.6271 0.4257 0.020 Uiso 1 1 calc R U . . .
C32 C 0.48985(19) 0.49101(12) 0.21845(13) 0.0291(5) Uani 1 1 d . . . . .
H32A H 0.5394 0.4770 0.2599 0.044 Uiso 1 1 calc R U . . .
H32B H 0.5066 0.4628 0.1710 0.044 Uiso 1 1 calc R U . . .
H32C H 0.4174 0.4795 0.2349 0.044 Uiso 1 1 calc R U . . .
C33 C 0.42460(17) 0.60896(13) 0.10540(11) 0.0253(5) Uani 1 1 d . . . . .
H33A H 0.3607 0.5779 0.1061 0.038 Uiso 1 1 calc R U . . .
H33B H 0.4686 0.5951 0.0606 0.038 Uiso 1 1 calc R U . . .
H33C H 0.4045 0.6618 0.1012 0.038 Uiso 1 1 calc R U . . .
C34 C 0.64451(17) 0.61512(12) 0.17985(12) 0.0250(5) Uani 1 1 d . . . . .
H34A H 0.6578 0.6683 0.1896 0.037 Uiso 1 1 calc R U . . .
H34B H 0.6619 0.6033 0.1256 0.037 Uiso 1 1 calc R U . . .
H34C H 0.6886 0.5849 0.2147 0.037 Uiso 1 1 calc R U . . .
N1 N 0.71583(13) 0.78565(9) 0.31207(9) 0.0182(3) Uani 1 1 d . . . . .
N2 N 0.59169(13) 0.80441(9) 0.22016(9) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.50355(13) 0.88952(9) 0.37178(9) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.36004(13) 0.81596(9) 0.36042(9) 0.0167(3) Uani 1 1 d . . . . .
N5 N 0.54342(13) 0.73790(9) 0.49646(9) 0.0184(4) Uani 1 1 d . . . . .
N6 N 0.62263(13) 0.64987(9) 0.42530(9) 0.0172(3) Uani 1 1 d . . . . .
N7 N 0.45990(12) 0.64582(9) 0.27771(9) 0.0153(3) Uani 1 1 d . . . . .
Si1 Si 0.50160(4) 0.59387(3) 0.19825(3) 0.01743(11) Uani 1 1 d . . . . .
Th1 Th 0.53213(2) 0.74971(2) 0.34847(2) 0.01064(2) Uani 1 1 d . . . . .


_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
C1 C2 1.524(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.466(3) . ?
C2 C3 1.532(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N2 1.326(3) . ?
C4 N1 1.340(3) . ?
C4 C5 1.513(3) . ?
C4 Th1 2.9525(19) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.529(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.470(2) . ?
C7 C8 1.520(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.470(2) . ?
C10 C11 1.531(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.330(3) . ?
C12 N4 1.339(3) . ?
C12 C13 1.516(3) . ?
C12 Th1 2.9650(19) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.525(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.478(3) . ?
C15 C16 1.528(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.513(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.466(2) . ?
C18 C19 1.523(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N6 1.329(2) . ?
C20 N5 1.336(3) . ?
C20 C21 1.514(3) . ?
C20 Th1 2.9920(19) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.516(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.470(3) . ?
C23 C24 1.526(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C31 1.404(3) . ?
C25 C26 1.409(3) . ?
C25 N7 1.411(2) . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(3) . ?
C27 H27 0.9500 . ?
C28 C30 1.385(3) . ?
C28 C29 1.508(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 Si1 1.877(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 Si1 1.885(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 Si1 1.872(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 Th1 2.4887(16) . ?
N2 Th1 2.5237(15) . ?
N3 Th1 2.5564(16) . ?
N4 Th1 2.4848(16) . ?
N5 Th1 2.5513(16) . ?
N6 Th1 2.4957(16) . ?
N7 Si1 1.7316(16) . ?
N7 Th1 2.3988(16) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 109.86(16) . . ?
N1 C2 C3 110.84(17) . . ?
C1 C2 C3 110.51(18) . . ?
N1 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 N1 115.05(17) . . ?
N2 C4 C5 122.90(18) . . ?
N1 C4 C5 122.03(18) . . ?
N2 C4 Th1 58.37(10) . . ?
N1 C4 Th1 56.92(10) . . ?
C5 C4 Th1 174.26(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 108.57(16) . . ?
N2 C7 C6 111.91(17) . . ?
C8 C7 C6 110.20(18) . . ?
N2 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 109.90(17) . . ?
N3 C10 C11 112.14(17) . . ?
C9 C10 C11 109.41(18) . . ?
N3 C10 H10 108.4 . . ?
C9 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 114.79(17) . . ?
N3 C12 C13 122.06(18) . . ?
N4 C12 C13 123.14(18) . . ?
N3 C12 Th1 59.31(10) . . ?
N4 C12 Th1 56.26(10) . . ?
C13 C12 Th1 172.44(14) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C14 113.13(16) . . ?
N4 C15 C16 116.20(17) . . ?
C14 C15 C16 111.69(17) . . ?
N4 C15 H15 104.8 . . ?
C14 C15 H15 104.8 . . ?
C16 C15 H15 104.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 109.55(17) . . ?
N5 C18 C19 111.25(17) . . ?
C17 C18 C19 110.97(19) . . ?
N5 C18 H18 108.3 . . ?
C17 C18 H18 108.3 . . ?
C19 C18 H18 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 113.53(17) . . ?
N6 C20 C21 124.13(18) . . ?
N5 C20 C21 122.34(18) . . ?
N6 C20 Th1 55.63(10) . . ?
N5 C20 Th1 58.08(10) . . ?
C21 C20 Th1 175.42(14) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C22 113.39(17) . . ?
N6 C23 C24 115.35(18) . . ?
C22 C23 C24 112.15(17) . . ?
N6 C23 H23 104.9 . . ?
C22 C23 H23 104.9 . . ?
C24 C23 H23 104.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C25 C26 116.09(17) . . ?
C31 C25 N7 120.85(17) . . ?
C26 C25 N7 122.99(17) . . ?
C27 C26 C25 121.43(19) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 122.04(19) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C30 C28 C27 117.07(18) . . ?
C30 C28 C29 122.71(18) . . ?
C27 C28 C29 120.22(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 121.51(18) . . ?
C28 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C25 121.78(18) . . ?
C30 C31 H31 119.1 . . ?
C25 C31 H31 119.1 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C4 N1 C2 120.90(16) . . ?
C4 N1 Th1 96.27(12) . . ?
C2 N1 Th1 142.83(12) . . ?
C4 N2 C7 121.80(16) . . ?
C4 N2 Th1 95.06(11) . . ?
C7 N2 Th1 142.25(13) . . ?
C12 N3 C10 119.85(17) . . ?
C12 N3 Th1 94.12(12) . . ?
C10 N3 Th1 143.90(13) . . ?
C12 N4 C15 124.57(17) . . ?
C12 N4 Th1 97.11(12) . . ?
C15 N4 Th1 137.84(12) . . ?
C20 N5 C18 120.01(16) . . ?
C20 N5 Th1 95.53(11) . . ?
C18 N5 Th1 144.36(13) . . ?
C20 N6 C23 126.29(17) . . ?
C20 N6 Th1 98.30(12) . . ?
C23 N6 Th1 134.10(12) . . ?
C25 N7 Si1 117.88(13) . . ?
C25 N7 Th1 107.87(11) . . ?
Si1 N7 Th1 134.23(8) . . ?
N7 Si1 C34 108.54(9) . . ?
N7 Si1 C32 110.84(9) . . ?
C34 Si1 C32 107.83(10) . . ?
N7 Si1 C33 115.54(9) . . ?
C34 Si1 C33 109.02(10) . . ?
C32 Si1 C33 104.78(10) . . ?
N7 Th1 N4 94.47(5) . . ?
N7 Th1 N1 115.31(5) . . ?
N4 Th1 N1 135.58(5) . . ?
N7 Th1 N6 83.55(5) . . ?
N4 Th1 N6 134.27(5) . . ?
N1 Th1 N6 83.67(5) . . ?
N7 Th1 N2 88.40(5) . . ?
N4 Th1 N2 98.56(5) . . ?
N1 Th1 N2 53.30(5) . . ?
N6 Th1 N2 126.93(5) . . ?
N7 Th1 N5 117.42(5) . . ?
N4 Th1 N5 90.33(5) . . ?
N1 Th1 N5 102.67(5) . . ?
N6 Th1 N5 52.41(5) . . ?
N2 Th1 N5 152.05(5) . . ?
N7 Th1 N3 141.46(5) . . ?
N4 Th1 N3 52.95(5) . . ?
N1 Th1 N3 85.35(5) . . ?
N6 Th1 N3 132.94(5) . . ?
N2 Th1 N3 78.46(5) . . ?
N5 Th1 N3 86.16(5) . . ?
N7 Th1 C4 104.11(5) . . ?
N4 Th1 C4 117.75(5) . . ?
N1 Th1 C4 26.81(5) . . ?
N6 Th1 C4 106.86(5) . . ?
N2 Th1 C4 26.57(5) . . ?
N5 Th1 C4 127.69(5) . . ?
N3 Th1 C4 79.47(5) . . ?
N7 Th1 C12 117.55(5) . . ?
N4 Th1 C12 26.63(5) . . ?
N1 Th1 C12 109.86(6) . . ?
N6 Th1 C12 143.05(5) . . ?
N2 Th1 C12 85.90(5) . . ?
N5 Th1 C12 90.70(5) . . ?
N3 Th1 C12 26.57(5) . . ?
C4 Th1 C12 97.27(5) . . ?
N7 Th1 C20 100.12(5) . . ?
N4 Th1 C20 112.56(5) . . ?
N1 Th1 C20 94.62(5) . . ?
N6 Th1 C20 26.07(5) . . ?
N2 Th1 C20 146.75(5) . . ?
N5 Th1 C20 26.40(5) . . ?
N3 Th1 C20 110.71(5) . . ?
C4 Th1 C20 121.25(5) . . ?
C12 Th1 C20 116.98(5) . . ?

_refine_diff_density_max         1.145
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Th(THF)(BIMA)3(BPh4)
_database_code_depnum_ccdc_archive 'CCDC 1811114'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT213_Th(THF)(BIMA)3(BPh4) 
;
PROBLEM: Atom C27             has ADP max/min Ratio .....        4.2 prolat
RESPONSE: Unresolved disorder of C27
;
_vrf_PLAT220_Th(THF)(BIMA)3(BPh4) 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        7.3 Ratio
RESPONSE: Unresolved disorder of C27
;
_vrf_PLAT241_Th(THF)(BIMA)3(BPh4) 
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C27 Check
RESPONSE: Unresolved disorder of C27
;
# Added during the CSD deposition process: Thursday 14 December 2017 01:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        '[Th(THF)(BIMA)3][(BPh4)(THF)]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H87 B N6 O2 Th'
_chemical_formula_weight         1119.16

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'
B B 0.0013 0.0007 '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'
Th Th -7.2400 8.8979 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   18.6971(7)
_cell_length_b                   15.8036(5)
_cell_length_c                   18.9111(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.688(2)
_cell_angle_gamma                90
_cell_volume                     5429.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9357
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      25.43

_exptl_crystal_description       Rod
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.791
_shelx_estimated_absorpt_T_min   0.873
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            138819
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.121
_diffrn_reflns_theta_max         25.428
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10015
_reflns_number_gt                8848
_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    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0081P)²+7.6868P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10015
_refine_ls_number_parameters     610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0432
_refine_ls_wR_factor_gt          0.0407
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.004
_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
C1 C 0.74960(14) 0.76131(16) 0.09858(14) 0.0208(6) Uani 1 1 d . . . . .
H1A H 0.7414 0.8218 0.0883 0.031 Uiso 1 1 calc R U . . .
H1B H 0.7485 0.7310 0.0532 0.031 Uiso 1 1 calc R U . . .
H1C H 0.7977 0.7532 0.1324 0.031 Uiso 1 1 calc R U . . .
C2 C 0.68933(14) 0.72705(15) 0.13272(13) 0.0185(5) Uani 1 1 d . . . . .
H2 H 0.6410 0.7317 0.0965 0.022 Uiso 1 1 calc R U . . .
C3 C 0.70413(16) 0.63421(16) 0.15287(16) 0.0289(7) Uani 1 1 d . . . . .
H3A H 0.7518 0.6289 0.1879 0.043 Uiso 1 1 calc R U . . .
H3B H 0.7049 0.6016 0.1090 0.043 Uiso 1 1 calc R U . . .
H3C H 0.6652 0.6125 0.1747 0.043 Uiso 1 1 calc R U . . .
C4 C 0.63332(13) 0.77836(14) 0.23063(13) 0.0148(5) Uani 1 1 d . . . . .
C5 C 0.57027(14) 0.71652(16) 0.21179(15) 0.0227(6) Uani 1 1 d . . . . .
H5A H 0.5626 0.6996 0.1607 0.034 Uiso 1 1 calc R U . . .
H5B H 0.5254 0.7433 0.2195 0.034 Uiso 1 1 calc R U . . .
H5C H 0.5818 0.6664 0.2430 0.034 Uiso 1 1 calc R U . . .
C6 C 0.62506(15) 0.77232(17) 0.39467(14) 0.0247(6) Uani 1 1 d . . . . .
H6A H 0.6261 0.7159 0.3735 0.037 Uiso 1 1 calc R U . . .
H6B H 0.5949 0.7710 0.4305 0.037 Uiso 1 1 calc R U . . .
H6C H 0.6753 0.7896 0.4185 0.037 Uiso 1 1 calc R U . . .
C7 C 0.59236(13) 0.83516(15) 0.33480(13) 0.0165(5) Uani 1 1 d . . . . .
H7 H 0.5418 0.8158 0.3098 0.020 Uiso 1 1 calc R U . . .
C8 C 0.58690(14) 0.92237(16) 0.36701(14) 0.0198(5) Uani 1 1 d . . . . .
H8A H 0.6364 0.9430 0.3901 0.030 Uiso 1 1 calc R U . . .
H8B H 0.5575 0.9189 0.4035 0.030 Uiso 1 1 calc R U . . .
H8C H 0.5633 0.9615 0.3283 0.030 Uiso 1 1 calc R U . . .
C9 C 0.90940(14) 0.96843(17) 0.41618(14) 0.0234(6) Uani 1 1 d . . . . .
H9A H 0.9110 0.9181 0.3863 0.035 Uiso 1 1 calc R U . . .
H9B H 0.9446 0.9619 0.4633 0.035 Uiso 1 1 calc R U . . .
H9C H 0.9223 1.0185 0.3913 0.035 Uiso 1 1 calc R U . . .
C10 C 0.83230(14) 0.97895(16) 0.42809(13) 0.0192(6) Uani 1 1 d . . . . .
H10 H 0.8313 1.0325 0.4560 0.023 Uiso 1 1 calc R U . . .
C11 C 0.81183(17) 0.9068(2) 0.47243(15) 0.0344(7) Uani 1 1 d . . . . .
H11A H 0.7634 0.9178 0.4819 0.052 Uiso 1 1 calc R U . . .
H11B H 0.8486 0.9023 0.5188 0.052 Uiso 1 1 calc R U . . .
H11C H 0.8103 0.8538 0.4453 0.052 Uiso 1 1 calc R U . . .
C12 C 0.73541(13) 1.05692(14) 0.34391(13) 0.0129(5) Uani 1 1 d . . . . .
C13 C 0.74758(15) 1.13206(16) 0.39469(14) 0.0223(6) Uani 1 1 d . . . . .
H13A H 0.7106 1.1755 0.3759 0.033 Uiso 1 1 calc R U . . .
H13B H 0.7969 1.1553 0.3980 0.033 Uiso 1 1 calc R U . . .
H13C H 0.7432 1.1141 0.4431 0.033 Uiso 1 1 calc R U . . .
C14 C 0.67951(15) 1.19514(15) 0.22336(14) 0.0217(6) Uani 1 1 d . . . . .
H14A H 0.7251 1.2103 0.2587 0.033 Uiso 1 1 calc R U . . .
H14B H 0.6489 1.2457 0.2103 0.033 Uiso 1 1 calc R U . . .
H14C H 0.6915 1.1716 0.1796 0.033 Uiso 1 1 calc R U . . .
C15 C 0.63776(13) 1.12967(15) 0.25658(13) 0.0165(5) Uani 1 1 d . . . . .
H15 H 0.6239 1.1558 0.2996 0.020 Uiso 1 1 calc R U . . .
C16 C 0.56797(14) 1.10351(16) 0.20259(14) 0.0217(6) Uani 1 1 d . . . . .
H16A H 0.5805 1.0780 0.1598 0.033 Uiso 1 1 calc R U . . .
H16B H 0.5369 1.1534 0.1876 0.033 Uiso 1 1 calc R U . . .
H16C H 0.5413 1.0622 0.2253 0.033 Uiso 1 1 calc R U . . .
C17 C 0.89808(14) 1.03435(17) 0.11545(14) 0.0220(6) Uani 1 1 d . . . . .
H17A H 0.9228 0.9854 0.1423 0.033 Uiso 1 1 calc R U . . .
H17B H 0.9348 1.0768 0.1107 0.033 Uiso 1 1 calc R U . . .
H17C H 0.8708 1.0164 0.0670 0.033 Uiso 1 1 calc R U . . .
C18 C 0.84469(13) 1.07255(15) 0.15662(13) 0.0158(5) Uani 1 1 d . . . . .
H18 H 0.8247 1.1265 0.1320 0.019 Uiso 1 1 calc R U . . .
C19 C 0.88319(14) 1.09243(17) 0.23467(15) 0.0236(6) Uani 1 1 d . . . . .
H19A H 0.8486 1.1204 0.2588 0.035 Uiso 1 1 calc R U . . .
H19B H 0.9251 1.1300 0.2354 0.035 Uiso 1 1 calc R U . . .
H19C H 0.9008 1.0398 0.2603 0.035 Uiso 1 1 calc R U . . .
C20 C 0.72131(13) 1.01866(14) 0.10354(12) 0.0129(5) Uani 1 1 d . . . . .
C21 C 0.71186(14) 1.07781(16) 0.03961(13) 0.0184(5) Uani 1 1 d . . . . .
H21A H 0.7316 1.1336 0.0565 0.028 Uiso 1 1 calc R U . . .
H21B H 0.6594 1.0830 0.0159 0.028 Uiso 1 1 calc R U . . .
H21C H 0.7384 1.0554 0.0048 0.028 Uiso 1 1 calc R U . . .
C22 C 0.60605(14) 0.91708(17) -0.01192(14) 0.0218(6) Uani 1 1 d . . . . .
H22A H 0.6400 0.9502 -0.0332 0.033 Uiso 1 1 calc R U . . .
H22B H 0.5579 0.9140 -0.0465 0.033 Uiso 1 1 calc R U . . .
H22C H 0.6257 0.8598 -0.0010 0.033 Uiso 1 1 calc R U . . .
C23 C 0.59760(13) 0.95934(15) 0.05803(13) 0.0153(5) Uani 1 1 d . . . . .
H23 H 0.5775 1.0176 0.0460 0.018 Uiso 1 1 calc R U . . .
C24 C 0.54344(13) 0.90950(16) 0.09049(14) 0.0194(6) Uani 1 1 d . . . . .
H24A H 0.5599 0.8506 0.0979 0.029 Uiso 1 1 calc R U . . .
H24B H 0.4946 0.9113 0.0571 0.029 Uiso 1 1 calc R U . . .
H24C H 0.5410 0.9345 0.1373 0.029 Uiso 1 1 calc R U . . .
C25 C 0.91579(14) 0.84658(16) 0.24102(16) 0.0233(6) Uani 1 1 d . . . . .
H25A H 0.9440 0.8977 0.2610 0.028 Uiso 1 1 calc R U . . .
H25B H 0.9053 0.8487 0.1872 0.028 Uiso 1 1 calc R U . . .
C26 C 0.95799(18) 0.7678(2) 0.2693(2) 0.0489(10) Uani 1 1 d . . . . .
H26A H 0.9585 0.7283 0.2288 0.059 Uiso 1 1 calc R U . . .
H26B H 1.0095 0.7821 0.2937 0.059 Uiso 1 1 calc R U . . .
C27 C 0.9224(2) 0.7308(3) 0.3187(3) 0.094(2) Uani 1 1 d . . . . .
H27A H 0.9508 0.7423 0.3690 0.112 Uiso 1 1 calc R U . . .
H27B H 0.9203 0.6687 0.3115 0.112 Uiso 1 1 calc R U . . .
C28 C 0.84882(15) 0.76366(16) 0.30915(15) 0.0238(6) Uani 1 1 d . . . . .
H28A H 0.8381 0.7766 0.3568 0.029 Uiso 1 1 calc R U . . .
H28B H 0.8121 0.7223 0.2832 0.029 Uiso 1 1 calc R U . . .
C29 C 0.73502(13) 0.40037(14) 0.31612(13) 0.0140(5) Uani 1 1 d . . . . .
C30 C 0.69933(13) 0.35516(15) 0.36109(13) 0.0152(5) Uani 1 1 d . . . . .
H30 H 0.7283 0.3261 0.4019 0.018 Uiso 1 1 calc R U . . .
C31 C 0.62299(14) 0.35099(16) 0.34851(13) 0.0183(6) Uani 1 1 d . . . . .
H31 H 0.6009 0.3199 0.3808 0.022 Uiso 1 1 calc R U . . .
C32 C 0.57910(14) 0.39192(16) 0.28920(14) 0.0203(6) Uani 1 1 d . . . . .
H32 H 0.5270 0.3898 0.2807 0.024 Uiso 1 1 calc R U . . .
C33 C 0.61244(14) 0.43610(16) 0.24243(14) 0.0212(6) Uani 1 1 d . . . . .
H33 H 0.5831 0.4641 0.2012 0.025 Uiso 1 1 calc R U . . .
C34 C 0.68874(14) 0.43950(15) 0.25587(14) 0.0184(5) Uani 1 1 d . . . . .
H34 H 0.7104 0.4696 0.2228 0.022 Uiso 1 1 calc R U . . .
C35 C 0.86984(13) 0.33899(15) 0.38364(13) 0.0141(5) Uani 1 1 d . . . . .
C36 C 0.91132(14) 0.27877(16) 0.35662(15) 0.0219(6) Uani 1 1 d . . . . .
H36 H 0.9129 0.2818 0.3068 0.026 Uiso 1 1 calc R U . . .
C37 C 0.95046(15) 0.21464(17) 0.39945(16) 0.0288(7) Uani 1 1 d . . . . .
H37 H 0.9783 0.1756 0.3787 0.035 Uiso 1 1 calc R U . . .
C38 C 0.94914(15) 0.20743(16) 0.47180(15) 0.0261(6) Uani 1 1 d . . . . .
H38 H 0.9756 0.1636 0.5011 0.031 Uiso 1 1 calc R U . . .
C39 C 0.90856(13) 0.26532(16) 0.50089(14) 0.0201(6) Uani 1 1 d . . . . .
H39 H 0.9068 0.2613 0.5506 0.024 Uiso 1 1 calc R U . . .
C40 C 0.87042(13) 0.32917(15) 0.45749(13) 0.0155(5) Uani 1 1 d . . . . .
H40 H 0.8433 0.3683 0.4789 0.019 Uiso 1 1 calc R U . . .
C41 C 0.84103(13) 0.50368(14) 0.38550(13) 0.0134(5) Uani 1 1 d . . . . .
C42 C 0.91269(13) 0.52518(15) 0.42308(13) 0.0153(5) Uani 1 1 d . . . . .
H42 H 0.9521 0.4898 0.4177 0.018 Uiso 1 1 calc R U . . .
C43 C 0.92882(14) 0.59564(15) 0.46776(14) 0.0187(6) Uani 1 1 d . . . . .
H43 H 0.9784 0.6075 0.4919 0.022 Uiso 1 1 calc R U . . .
C44 C 0.87293(14) 0.64873(15) 0.47728(14) 0.0196(6) Uani 1 1 d . . . . .
H44 H 0.8835 0.6969 0.5080 0.023 Uiso 1 1 calc R U . . .
C45 C 0.80158(14) 0.63001(15) 0.44109(14) 0.0202(6) Uani 1 1 d . . . . .
H45 H 0.7625 0.6656 0.4471 0.024 Uiso 1 1 calc R U . . .
C46 C 0.78610(14) 0.55954(15) 0.39588(13) 0.0170(5) Uani 1 1 d . . . . .
H46 H 0.7365 0.5489 0.3711 0.020 Uiso 1 1 calc R U . . .
C47 C 0.85155(13) 0.42776(15) 0.25899(13) 0.0156(5) Uani 1 1 d . . . . .
C48 C 0.89990(14) 0.48994(17) 0.24602(14) 0.0210(6) Uani 1 1 d . . . . .
H48 H 0.9187 0.5299 0.2833 0.025 Uiso 1 1 calc R U . . .
C49 C 0.92187(15) 0.49593(19) 0.18062(15) 0.0299(7) Uani 1 1 d . . . . .
H49 H 0.9545 0.5398 0.1741 0.036 Uiso 1 1 calc R U . . .
C50 C 0.89655(15) 0.4386(2) 0.12551(15) 0.0308(7) Uani 1 1 d . . . . .
H50 H 0.9121 0.4418 0.0812 0.037 Uiso 1 1 calc R U . . .
C51 C 0.84816(15) 0.3764(2) 0.13588(15) 0.0295(7) Uani 1 1 d . . . . .
H51 H 0.8295 0.3370 0.0981 0.035 Uiso 1 1 calc R U . . .
C52 C 0.82670(14) 0.37111(17) 0.20090(14) 0.0239(6) Uani 1 1 d . . . . .
H52 H 0.7937 0.3273 0.2066 0.029 Uiso 1 1 calc R U . . .
C53 C 0.56606(16) 1.2214(2) 0.54380(17) 0.0355(7) Uani 1 1 d . . . . .
H53A H 0.5480 1.2138 0.5886 0.043 Uiso 1 1 calc R U . . .
H53B H 0.5733 1.2826 0.5367 0.043 Uiso 1 1 calc R U . . .
C54 C 0.63733(17) 1.17388(19) 0.54968(18) 0.0359(7) Uani 1 1 d . . . . .
H54A H 0.6661 1.1704 0.6008 0.043 Uiso 1 1 calc R U . . .
H54B H 0.6679 1.2005 0.5196 0.043 Uiso 1 1 calc R U . . .
C55 C 0.60971(17) 1.08716(18) 0.52033(17) 0.0347(7) Uani 1 1 d . . . . .
H55A H 0.6471 1.0567 0.5008 0.042 Uiso 1 1 calc R U . . .
H55B H 0.5956 1.0521 0.5583 0.042 Uiso 1 1 calc R U . . .
C56 C 0.54344(18) 1.11008(19) 0.46056(17) 0.0392(8) Uani 1 1 d . . . . .
H56A H 0.5579 1.1181 0.4139 0.047 Uiso 1 1 calc R U . . .
H56B H 0.5060 1.0646 0.4542 0.047 Uiso 1 1 calc R U . . .
B1 B 0.82439(15) 0.41726(17) 0.33516(15) 0.0139(6) Uani 1 1 d . . . . .
O1 O 0.84711(9) 0.84125(10) 0.26572(9) 0.0171(4) Uani 1 1 d . . . . .
O2 O 0.51455(12) 1.18698(14) 0.48227(12) 0.0460(6) Uani 1 1 d . . . . .
Th1 Th 0.72964(2) 0.92410(2) 0.23682(2) 0.01009(3) Uani 1 1 d . . . . .
N1 N 0.68739(11) 0.78068(12) 0.19597(10) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.63768(11) 0.83911(12) 0.28113(10) 0.0138(4) Uani 1 1 d . . . . .
N3 N 0.77722(11) 0.98661(12) 0.35821(10) 0.0149(4) Uani 1 1 d . . . . .
N4 N 0.68382(11) 1.05461(12) 0.28175(11) 0.0138(4) Uani 1 1 d . . . . .
N5 N 0.78267(10) 1.01503(12) 0.15625(10) 0.0130(4) Uani 1 1 d . . . . .
N6 N 0.66773(10) 0.96619(12) 0.11281(10) 0.0126(4) Uani 1 1 d . . . . .


_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
C1 C2 1.525(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.473(3) . ?
C2 C3 1.525(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.329(3) . ?
C4 N2 1.343(3) . ?
C4 C5 1.508(3) . ?
C4 Th1 2.909(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.521(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.469(3) . ?
C7 C8 1.520(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.476(3) . ?
C10 C11 1.516(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.333(3) . ?
C12 N3 1.349(3) . ?
C12 C13 1.510(3) . ?
C12 Th1 2.901(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.519(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.477(3) . ?
C15 C16 1.512(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.528(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.472(3) . ?
C18 C19 1.514(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.331(3) . ?
C20 N6 1.343(3) . ?
C20 C21 1.505(3) . ?
C20 Th1 2.902(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.470(3) . ?
C23 C24 1.522(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O1 1.469(3) . ?
C25 C26 1.503(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.397(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.442(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O1 1.472(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.396(3) . ?
C29 C34 1.401(3) . ?
C29 B1 1.646(4) . ?
C30 C31 1.392(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.384(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.385(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.398(3) . ?
C35 C40 1.403(3) . ?
C35 B1 1.650(4) . ?
C36 C37 1.392(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.379(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.402(3) . ?
C41 C46 1.403(3) . ?
C41 B1 1.652(4) . ?
C42 C43 1.387(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C47 C52 1.408(4) . ?
C47 B1 1.645(4) . ?
C48 C49 1.396(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.378(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(4) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 O2 1.431(4) . ?
C53 C54 1.511(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.522(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.510(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O2 1.429(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
O1 Th1 2.5038(16) . ?
Th1 N6 2.4489(19) . ?
Th1 N4 2.4606(19) . ?
Th1 N1 2.4636(19) . ?
Th1 N3 2.4639(19) . ?
Th1 N5 2.4666(19) . ?
Th1 N2 2.4788(19) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 107.59(19) . . ?
N1 C2 C3 112.9(2) . . ?
C1 C2 C3 109.8(2) . . ?
N1 C2 H2 108.8 . . ?
C1 C2 H2 108.8 . . ?
C3 C2 H2 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 113.9(2) . . ?
N1 C4 C5 123.0(2) . . ?
N2 C4 C5 123.0(2) . . ?
N1 C4 Th1 57.46(12) . . ?
N2 C4 Th1 58.17(12) . . ?
C5 C4 Th1 164.75(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 110.05(19) . . ?
N2 C7 C6 110.2(2) . . ?
C8 C7 C6 110.3(2) . . ?
N2 C7 H7 108.7 . . ?
C8 C7 H7 108.7 . . ?
C6 C7 H7 108.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C11 110.1(2) . . ?
N3 C10 C9 111.2(2) . . ?
C11 C10 C9 111.8(2) . . ?
N3 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C9 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 114.7(2) . . ?
N4 C12 C13 123.4(2) . . ?
N3 C12 C13 121.8(2) . . ?
N4 C12 Th1 57.65(12) . . ?
N3 C12 Th1 57.85(12) . . ?
C13 C12 Th1 171.11(17) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 110.02(19) . . ?
N4 C15 C14 111.3(2) . . ?
C16 C15 C14 110.7(2) . . ?
N4 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C14 C15 H15 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 108.97(19) . . ?
N5 C18 C17 111.2(2) . . ?
C19 C18 C17 111.2(2) . . ?
N5 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 114.4(2) . . ?
N5 C20 C21 123.0(2) . . ?
N6 C20 C21 122.6(2) . . ?
N5 C20 Th1 57.85(12) . . ?
N6 C20 Th1 57.13(12) . . ?
C21 C20 Th1 171.58(16) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.76(19) . . ?
N6 C23 C22 112.69(19) . . ?
C24 C23 C22 109.8(2) . . ?
N6 C23 H23 108.5 . . ?
C24 C23 H23 108.5 . . ?
C22 C23 H23 108.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C25 C26 105.3(2) . . ?
O1 C25 H25A 110.7 . . ?
C26 C25 H25A 110.7 . . ?
O1 C25 H25B 110.7 . . ?
C26 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C27 C26 C25 107.0(3) . . ?
C27 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 C28 110.9(3) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 O1 105.3(2) . . ?
C27 C28 H28A 110.7 . . ?
O1 C28 H28A 110.7 . . ?
C27 C28 H28B 110.7 . . ?
O1 C28 H28B 110.7 . . ?
H28A C28 H28B 108.8 . . ?
C30 C29 C34 115.4(2) . . ?
C30 C29 B1 123.8(2) . . ?
C34 C29 B1 120.4(2) . . ?
C31 C30 C29 122.6(2) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 118.9(2) . . ?
C31 C32 H32 120.6 . . ?
C33 C32 H32 120.6 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 C29 122.8(2) . . ?
C33 C34 H34 118.6 . . ?
C29 C34 H34 118.6 . . ?
C36 C35 C40 114.5(2) . . ?
C36 C35 B1 124.3(2) . . ?
C40 C35 B1 121.2(2) . . ?
C37 C36 C35 122.9(2) . . ?
C37 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 118.7(2) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 123.5(2) . . ?
C39 C40 H40 118.3 . . ?
C35 C40 H40 118.3 . . ?
C42 C41 C46 114.8(2) . . ?
C42 C41 B1 121.3(2) . . ?
C46 C41 B1 123.8(2) . . ?
C43 C42 C41 123.2(2) . . ?
C43 C42 H42 118.4 . . ?
C41 C42 H42 118.4 . . ?
C44 C43 C42 120.2(2) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C45 C44 C43 118.5(2) . . ?
C45 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
C44 C45 C46 120.8(2) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C41 122.5(2) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C48 C47 C52 114.7(2) . . ?
C48 C47 B1 124.9(2) . . ?
C52 C47 B1 120.4(2) . . ?
C49 C48 C47 122.8(3) . . ?
C49 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
C50 C49 C48 120.3(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 118.7(3) . . ?
C49 C50 H50 120.7 . . ?
C51 C50 H50 120.7 . . ?
C50 C51 C52 120.5(3) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C47 122.9(3) . . ?
C51 C52 H52 118.5 . . ?
C47 C52 H52 118.5 . . ?
O2 C53 C54 106.4(2) . . ?
O2 C53 H53A 110.4 . . ?
C54 C53 H53A 110.4 . . ?
O2 C53 H53B 110.4 . . ?
C54 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C53 C54 C55 101.7(2) . . ?
C53 C54 H54A 111.4 . . ?
C55 C54 H54A 111.4 . . ?
C53 C54 H54B 111.4 . . ?
C55 C54 H54B 111.4 . . ?
H54A C54 H54B 109.3 . . ?
C56 C55 C54 101.8(2) . . ?
C56 C55 H55A 111.4 . . ?
C54 C55 H55A 111.4 . . ?
C56 C55 H55B 111.4 . . ?
C54 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
O2 C56 C55 106.7(2) . . ?
O2 C56 H56A 110.4 . . ?
C55 C56 H56A 110.4 . . ?
O2 C56 H56B 110.4 . . ?
C55 C56 H56B 110.4 . . ?
H56A C56 H56B 108.6 . . ?
C47 B1 C29 109.4(2) . . ?
C47 B1 C35 109.69(19) . . ?
C29 B1 C35 111.27(19) . . ?
C47 B1 C41 111.47(19) . . ?
C29 B1 C41 107.65(19) . . ?
C35 B1 C41 107.31(19) . . ?
C25 O1 C28 108.67(18) . . ?
C25 O1 Th1 133.49(14) . . ?
C28 O1 Th1 117.35(13) . . ?
C56 O2 C53 109.2(2) . . ?
N6 Th1 N4 88.78(6) . . ?
N6 Th1 N1 84.59(6) . . ?
N4 Th1 N1 140.13(6) . . ?
N6 Th1 N3 140.17(6) . . ?
N4 Th1 N3 54.59(6) . . ?
N1 Th1 N3 132.79(6) . . ?
N6 Th1 N5 54.43(6) . . ?
N4 Th1 N5 87.06(6) . . ?
N1 Th1 N5 119.22(6) . . ?
N3 Th1 N5 103.45(6) . . ?
N6 Th1 N2 105.21(6) . . ?
N4 Th1 N2 90.66(6) . . ?
N1 Th1 N2 53.90(6) . . ?
N3 Th1 N2 91.64(6) . . ?
N5 Th1 N2 159.53(6) . . ?
N6 Th1 O1 122.85(6) . . ?
N4 Th1 O1 136.22(6) . . ?
N1 Th1 O1 77.70(6) . . ?
N3 Th1 O1 84.35(6) . . ?
N5 Th1 O1 88.82(6) . . ?
N2 Th1 O1 106.60(6) . . ?
N6 Th1 C12 113.77(6) . . ?
N4 Th1 C12 27.24(7) . . ?
N1 Th1 C12 147.22(6) . . ?
N3 Th1 C12 27.61(6) . . ?
N5 Th1 C12 93.20(6) . . ?
N2 Th1 C12 94.03(6) . . ?
O1 Th1 C12 109.89(6) . . ?
N6 Th1 C20 27.44(6) . . ?
N4 Th1 C20 85.23(6) . . ?
N1 Th1 C20 104.72(6) . . ?
N3 Th1 C20 122.41(6) . . ?
N5 Th1 C20 27.19(6) . . ?
N2 Th1 C20 132.34(7) . . ?
O1 Th1 C20 108.84(6) . . ?
C12 Th1 C20 102.66(6) . . ?
N6 Th1 C4 91.64(6) . . ?
N4 Th1 C4 114.50(7) . . ?
N1 Th1 C4 27.05(6) . . ?
N3 Th1 C4 116.01(7) . . ?
N5 Th1 C4 140.52(7) . . ?
N2 Th1 C4 27.40(6) . . ?
O1 Th1 C4 95.60(6) . . ?
C12 Th1 C4 121.42(7) . . ?
C20 Th1 C4 117.85(7) . . ?
C4 N1 C2 123.5(2) . . ?
C4 N1 Th1 95.49(14) . . ?
C2 N1 Th1 135.73(15) . . ?
C4 N2 C7 120.86(19) . . ?
C4 N2 Th1 94.43(14) . . ?
C7 N2 Th1 144.69(15) . . ?
C12 N3 C10 119.7(2) . . ?
C12 N3 Th1 94.54(14) . . ?
C10 N3 Th1 145.40(15) . . ?
C12 N4 C15 120.49(19) . . ?
C12 N4 Th1 95.11(14) . . ?
C15 N4 Th1 141.82(15) . . ?
C20 N5 C18 121.01(19) . . ?
C20 N5 Th1 94.97(14) . . ?
C18 N5 Th1 142.01(15) . . ?
C20 N6 C23 121.45(19) . . ?
C20 N6 Th1 95.43(14) . . ?
C23 N6 Th1 142.70(14) . . ?

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.967
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Th(BBN)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811115'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        (BIMA)3Th(μ-H)2[B(C8H14)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H67 B N6 Th'
_chemical_formula_weight         778.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   12.1573(13)
_cell_length_b                   18.4711(18)
_cell_length_c                   16.3766(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.215(5)
_cell_angle_gamma                90
_cell_volume                     3677.5(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.38

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.083
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            193336
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6764
_reflns_number_gt                5841
_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    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_refine_special_details          
;
 Refined as a 2-component 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)+(0.0164P)²+5.9943P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6764
_refine_ls_number_parameters     384
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0207
_refine_ls_wR_factor_ref         0.0467
_refine_ls_wR_factor_gt          0.0452
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.003
_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
C1 C 0.2141(3) 0.0913(2) 0.6293(3) 0.0439(11) Uani 1 1 d . . . . .
H1A H 0.2081 0.0829 0.6882 0.066 Uiso 1 1 calc R U . . .
H1B H 0.1706 0.0550 0.5998 0.066 Uiso 1 1 calc R U . . .
H1C H 0.1863 0.1398 0.6162 0.066 Uiso 1 1 calc R U . . .
C2 C 0.3337(3) 0.08560(19) 0.6039(2) 0.0301(8) Uani 1 1 d . . . . .
H2A H 0.3592 0.0350 0.6144 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3464(3) 0.1015(2) 0.5135(2) 0.0407(10) Uani 1 1 d . . . . .
H3A H 0.3164 0.1496 0.5014 0.061 Uiso 1 1 calc R U . . .
H3B H 0.3065 0.0650 0.4817 0.061 Uiso 1 1 calc R U . . .
H3C H 0.4245 0.1002 0.4991 0.061 Uiso 1 1 calc R U . . .
C4 C 0.5069(3) 0.12188(17) 0.6677(2) 0.0214(7) Uani 1 1 d . . . . .
C5 C 0.5661(3) 0.05599(19) 0.6347(2) 0.0357(9) Uani 1 1 d . . . . .
H5A H 0.5641 0.0171 0.6754 0.053 Uiso 1 1 calc R U . . .
H5B H 0.6427 0.0686 0.6229 0.053 Uiso 1 1 calc R U . . .
H5C H 0.5297 0.0397 0.5845 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6899(3) 0.19602(19) 0.8228(2) 0.0284(8) Uani 1 1 d . . . . .
H6A H 0.6722 0.2478 0.8221 0.043 Uiso 1 1 calc R U . . .
H6B H 0.7666 0.1894 0.8398 0.043 Uiso 1 1 calc R U . . .
H6C H 0.6414 0.1711 0.8614 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6734(2) 0.16467(17) 0.7380(2) 0.0213(7) Uani 1 1 d . . . . .
H7 H 0.6937 0.1122 0.7395 0.026 Uiso 1 1 calc R U . . .
C8 C 0.7463(3) 0.20229(19) 0.6759(2) 0.0273(8) Uani 1 1 d . . . . .
H8A H 0.7347 0.1805 0.6220 0.041 Uiso 1 1 calc R U . . .
H8B H 0.8235 0.1968 0.6920 0.041 Uiso 1 1 calc R U . . .
H8C H 0.7275 0.2539 0.6736 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2728(4) 0.0315(2) 0.8844(3) 0.0503(11) Uani 1 1 d . . . . .
H9A H 0.2781 0.0335 0.9441 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2734 -0.0192 0.8666 0.075 Uiso 1 1 calc R U . . .
H9C H 0.2042 0.0545 0.8666 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3677(3) 0.07016(17) 0.8479(2) 0.0309(8) Uani 1 1 d . . . . .
H10 H 0.3686 0.0532 0.7899 0.037 Uiso 1 1 calc R U . . .
C11 C 0.4797(3) 0.04605(19) 0.8821(2) 0.0360(9) Uani 1 1 d . . . . .
H11A H 0.5387 0.0665 0.8487 0.054 Uiso 1 1 calc R U . . .
H11B H 0.4843 -0.0069 0.8811 0.054 Uiso 1 1 calc R U . . .
H11C H 0.4875 0.0631 0.9385 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3419(3) 0.19392(17) 0.9040(2) 0.0201(7) Uani 1 1 d . . . . .
C13 C 0.3262(3) 0.16867(19) 0.9916(2) 0.0278(8) Uani 1 1 d . . . . .
H13A H 0.3518 0.2064 1.0292 0.042 Uiso 1 1 calc R U . . .
H13B H 0.3686 0.1243 1.0008 0.042 Uiso 1 1 calc R U . . .
H13C H 0.2481 0.1590 1.0013 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4164(3) 0.34528(19) 0.9898(2) 0.0307(8) Uani 1 1 d . . . . .
H14A H 0.4472 0.3052 1.0218 0.046 Uiso 1 1 calc R U . . .
H14B H 0.3972 0.3852 1.0265 0.046 Uiso 1 1 calc R U . . .
H14C H 0.4709 0.3619 0.9501 0.046 Uiso 1 1 calc R U . . .
C15 C 0.3137(3) 0.31959(17) 0.9451(2) 0.0233(7) Uani 1 1 d . . . . .
H15 H 0.2626 0.2980 0.9862 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2555(3) 0.38357(18) 0.9051(2) 0.0308(8) Uani 1 1 d . . . . .
H16A H 0.3048 0.4064 0.8655 0.046 Uiso 1 1 calc R U . . .
H16B H 0.2353 0.4189 0.9470 0.046 Uiso 1 1 calc R U . . .
H16C H 0.1890 0.3665 0.8770 0.046 Uiso 1 1 calc R U . . .
C17 C 0.0835(3) 0.2199(2) 0.7922(2) 0.0326(8) Uani 1 1 d . . . . .
H17A H 0.1238 0.1743 0.7857 0.049 Uiso 1 1 calc R U . . .
H17B H 0.0063 0.2095 0.8043 0.049 Uiso 1 1 calc R U . . .
H17C H 0.1159 0.2478 0.8372 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0907(3) 0.26337(19) 0.7142(2) 0.0260(8) Uani 1 1 d . . . . .
H18 H 0.0545 0.2352 0.6694 0.031 Uiso 1 1 calc R U . . .
C19 C 0.0310(3) 0.3358(2) 0.7231(3) 0.0400(10) Uani 1 1 d . . . . .
H19A H 0.0668 0.3646 0.7660 0.060 Uiso 1 1 calc R U . . .
H19B H -0.0459 0.3271 0.7379 0.060 Uiso 1 1 calc R U . . .
H19C H 0.0340 0.3622 0.6713 0.060 Uiso 1 1 calc R U . . .
C20 C 0.2368(3) 0.29078(17) 0.6160(2) 0.0228(7) Uani 1 1 d . . . . .
C21 C 0.1548(3) 0.2955(2) 0.5462(2) 0.0354(9) Uani 1 1 d . . . . .
H21A H 0.1679 0.3400 0.5150 0.053 Uiso 1 1 calc R U . . .
H21B H 0.0800 0.2962 0.5682 0.053 Uiso 1 1 calc R U . . .
H21C H 0.1636 0.2535 0.5103 0.053 Uiso 1 1 calc R U . . .
C22 C 0.3851(4) 0.3845(2) 0.4902(2) 0.0409(10) Uani 1 1 d . . . . .
H22A H 0.3089 0.4016 0.4925 0.061 Uiso 1 1 calc R U . . .
H22B H 0.4106 0.3853 0.4335 0.061 Uiso 1 1 calc R U . . .
H22C H 0.4319 0.4160 0.5236 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3911(3) 0.30704(19) 0.52309(19) 0.0281(8) Uani 1 1 d . . . . .
H23 H 0.3487 0.2749 0.4853 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5094(3) 0.2803(2) 0.5263(2) 0.0369(9) Uani 1 1 d . . . . .
H24A H 0.5503 0.3075 0.5678 0.055 Uiso 1 1 calc R U . . .
H24B H 0.5439 0.2874 0.4729 0.055 Uiso 1 1 calc R U . . .
H24C H 0.5103 0.2287 0.5401 0.055 Uiso 1 1 calc R U . . .
C25 C 0.5379(3) 0.43677(17) 0.6886(2) 0.0254(8) Uani 1 1 d . . . . .
H25 H 0.4829 0.4224 0.6460 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5017(3) 0.50975(17) 0.7258(2) 0.0287(8) Uani 1 1 d . . . . .
H26A H 0.5059 0.5473 0.6828 0.034 Uiso 1 1 calc R U . . .
H26B H 0.4237 0.5056 0.7423 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5683(3) 0.53506(18) 0.7990(2) 0.0296(8) Uani 1 1 d . . . . .
H27A H 0.5278 0.5747 0.8262 0.036 Uiso 1 1 calc R U . . .
H27B H 0.6388 0.5553 0.7792 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5934(3) 0.47625(18) 0.8622(2) 0.0279(8) Uani 1 1 d . . . . .
H28A H 0.5274 0.4694 0.8966 0.034 Uiso 1 1 calc R U . . .
H28B H 0.6534 0.4937 0.8981 0.034 Uiso 1 1 calc R U . . .
C29 C 0.6270(3) 0.40208(18) 0.8270(2) 0.0247(7) Uani 1 1 d . . . . .
H29 H 0.6275 0.3659 0.8724 0.030 Uiso 1 1 calc R U . . .
C30 C 0.7414(3) 0.40254(19) 0.7867(2) 0.0307(8) Uani 1 1 d . . . . .
H30A H 0.7954 0.4217 0.8266 0.037 Uiso 1 1 calc R U . . .
H30B H 0.7624 0.3520 0.7744 0.037 Uiso 1 1 calc R U . . .
C31 C 0.7497(3) 0.44699(19) 0.7083(2) 0.0360(10) Uani 1 1 d . . . . .
H31A H 0.8183 0.4332 0.6798 0.043 Uiso 1 1 calc R U . . .
H31B H 0.7559 0.4988 0.7232 0.043 Uiso 1 1 calc R U . . .
C32 C 0.6530(3) 0.4381(2) 0.6489(2) 0.0339(9) Uani 1 1 d . . . . .
H32A H 0.6633 0.3924 0.6182 0.041 Uiso 1 1 calc R U . . .
H32B H 0.6552 0.4783 0.6090 0.041 Uiso 1 1 calc R U . . .
B1 B 0.5381(3) 0.37644(19) 0.7591(2) 0.0202(8) Uani 1 1 d . . . . .
N1 N 0.4006(2) 0.13505(13) 0.65395(16) 0.0212(6) Uani 1 1 d . . . . .
N2 N 0.5567(2) 0.17062(14) 0.71525(15) 0.0189(6) Uani 1 1 d . . . . .
N3 N 0.3570(2) 0.14948(14) 0.84134(16) 0.0217(6) Uani 1 1 d . . . . .
N4 N 0.3389(2) 0.26375(14) 0.88394(16) 0.0191(6) Uani 1 1 d . . . . .
N5 N 0.2070(2) 0.27419(15) 0.69281(16) 0.0196(6) Uani 1 1 d . . . . .
N6 N 0.3438(2) 0.30016(14) 0.60545(16) 0.0208(6) Uani 1 1 d . . . . .
Th1 Th 0.39661(2) 0.24756(2) 0.74045(2) 0.01178(4) Uani 1 1 d . . . . .
H1 H 0.556(2) 0.3197(14) 0.7251(16) 0.002(5) Uiso 1 1 d . . . . .
H2 H 0.446(2) 0.3697(14) 0.7842(16) 0.002(5) Uiso 1 1 d . . . . .


_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
C1 C2 1.517(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.471(4) . ?
C2 C3 1.518(5) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.332(4) . ?
C4 N2 1.334(4) . ?
C4 C5 1.515(4) . ?
C4 Th1 2.935(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.518(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.470(4) . ?
C7 C8 1.519(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.485(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.475(4) . ?
C10 C11 1.536(5) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N3 1.328(4) . ?
C12 N4 1.332(4) . ?
C12 C13 1.522(4) . ?
C12 Th1 2.935(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.471(4) . ?
C15 C16 1.524(5) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.512(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.471(4) . ?
C18 C19 1.530(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N6 1.324(4) . ?
C20 N5 1.346(4) . ?
C20 C21 1.516(5) . ?
C20 Th1 2.922(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.530(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.474(4) . ?
C23 C24 1.522(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.544(4) . ?
C25 C32 1.545(5) . ?
C25 B1 1.606(5) . ?
C25 H25 1.0000 . ?
C26 C27 1.518(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.530(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.542(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.542(5) . ?
C29 B1 1.618(5) . ?
C29 H29 1.0000 . ?
C30 C31 1.528(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.533(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
B1 Th1 2.953(3) . ?
B1 H1 1.21(3) . ?
B1 H2 1.21(3) . ?
N1 Th1 2.516(2) . ?
N2 Th1 2.446(3) . ?
N3 Th1 2.500(3) . ?
N4 Th1 2.473(3) . ?
N5 Th1 2.480(3) . ?
N6 Th1 2.497(3) . ?
Th1 H1 2.37(3) . ?
Th1 H2 2.44(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 109.5(3) . . ?
N1 C2 C3 111.4(3) . . ?
C1 C2 C3 110.8(3) . . ?
N1 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 114.4(3) . . ?
N1 C4 C5 123.2(3) . . ?
N2 C4 C5 122.4(3) . . ?
N1 C4 Th1 58.71(16) . . ?
N2 C4 Th1 55.70(16) . . ?
C5 C4 Th1 176.9(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C6 109.1(3) . . ?
N2 C7 C8 111.2(3) . . ?
C6 C7 C8 111.3(3) . . ?
N2 C7 H7 108.4 . . ?
C6 C7 H7 108.4 . . ?
C8 C7 H7 108.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 116.1(3) . . ?
N3 C10 C11 113.1(3) . . ?
C9 C10 C11 113.8(3) . . ?
N3 C10 H10 104.0 . . ?
C9 C10 H10 104.0 . . ?
C11 C10 H10 104.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N4 114.3(3) . . ?
N3 C12 C13 123.9(3) . . ?
N4 C12 C13 121.8(3) . . ?
N3 C12 Th1 58.03(16) . . ?
N4 C12 Th1 56.88(16) . . ?
C13 C12 Th1 173.7(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C14 112.0(3) . . ?
N4 C15 C16 110.4(3) . . ?
C14 C15 C16 110.1(3) . . ?
N4 C15 H15 108.1 . . ?
C14 C15 H15 108.1 . . ?
C16 C15 H15 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 109.4(3) . . ?
N5 C18 C19 111.1(3) . . ?
C17 C18 C19 110.8(3) . . ?
N5 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N6 C20 N5 114.8(3) . . ?
N6 C20 C21 122.6(3) . . ?
N5 C20 C21 122.6(3) . . ?
N6 C20 Th1 58.37(16) . . ?
N5 C20 Th1 57.74(16) . . ?
C21 C20 Th1 167.2(2) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.2(3) . . ?
N6 C23 C22 112.6(3) . . ?
C24 C23 C22 111.1(3) . . ?
N6 C23 H23 108.3 . . ?
C24 C23 H23 108.3 . . ?
C22 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C32 114.4(3) . . ?
C26 C25 B1 108.7(3) . . ?
C32 C25 B1 108.3(3) . . ?
C26 C25 H25 108.4 . . ?
C32 C25 H25 108.4 . . ?
B1 C25 H25 108.4 . . ?
C27 C26 C25 115.4(3) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 114.8(3) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C29 115.5(3) . . ?
C27 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 . . ?
C27 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 C30 113.3(3) . . ?
C28 C29 B1 109.9(3) . . ?
C30 C29 B1 108.0(3) . . ?
C28 C29 H29 108.5 . . ?
C30 C29 H29 108.5 . . ?
B1 C29 H29 108.5 . . ?
C31 C30 C29 115.2(3) . . ?
C31 C30 H30A 108.5 . . ?
C29 C30 H30A 108.5 . . ?
C31 C30 H30B 108.5 . . ?
C29 C30 H30B 108.5 . . ?
H30A C30 H30B 107.5 . . ?
C30 C31 C32 115.0(3) . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 C25 115.4(3) . . ?
C31 C32 H32A 108.4 . . ?
C25 C32 H32A 108.4 . . ?
C31 C32 H32B 108.4 . . ?
C25 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C25 B1 C29 106.9(3) . . ?
C25 B1 Th1 119.0(2) . . ?
C29 B1 Th1 134.0(2) . . ?
C25 B1 H1 105.6(13) . . ?
C29 B1 H1 116.6(13) . . ?
Th1 B1 H1 50.3(12) . . ?
C25 B1 H2 108.5(13) . . ?
C29 B1 H2 114.7(13) . . ?
Th1 B1 H2 53.6(12) . . ?
H1 B1 H2 103.9(18) . . ?
C4 N1 C2 121.0(3) . . ?
C4 N1 Th1 94.38(19) . . ?
C2 N1 Th1 144.6(2) . . ?
C4 N2 C7 122.2(3) . . ?
C4 N2 Th1 97.53(19) . . ?
C7 N2 Th1 140.23(19) . . ?
C12 N3 C10 124.8(3) . . ?
C12 N3 Th1 95.19(19) . . ?
C10 N3 Th1 138.7(2) . . ?
C12 N4 C15 121.1(3) . . ?
C12 N4 Th1 96.31(19) . . ?
C15 N4 Th1 142.4(2) . . ?
C20 N5 C18 121.0(3) . . ?
C20 N5 Th1 94.93(19) . . ?
C18 N5 Th1 142.3(2) . . ?
C20 N6 C23 121.1(3) . . ?
C20 N6 Th1 94.79(19) . . ?
C23 N6 Th1 138.1(2) . . ?
N2 Th1 N4 117.35(8) . . ?
N2 Th1 N5 143.25(9) . . ?
N4 Th1 N5 90.47(8) . . ?
N2 Th1 N6 106.19(9) . . ?
N4 Th1 N6 136.17(9) . . ?
N5 Th1 N6 53.74(8) . . ?
N2 Th1 N3 81.12(9) . . ?
N4 Th1 N3 53.39(8) . . ?
N5 Th1 N3 99.83(9) . . ?
N6 Th1 N3 144.87(9) . . ?
N2 Th1 N1 53.68(9) . . ?
N4 Th1 N1 129.88(8) . . ?
N5 Th1 N1 90.39(9) . . ?
N6 Th1 N1 80.12(9) . . ?
N3 Th1 N1 77.15(9) . . ?
N2 Th1 C20 124.62(9) . . ?
N4 Th1 C20 116.09(9) . . ?
N5 Th1 C20 27.33(9) . . ?
N6 Th1 C20 26.84(9) . . ?
N3 Th1 C20 122.01(9) . . ?
N1 Th1 C20 81.20(9) . . ?
N2 Th1 C12 98.10(8) . . ?
N4 Th1 C12 26.81(8) . . ?
N5 Th1 C12 98.09(8) . . ?
N6 Th1 C12 151.80(9) . . ?
N3 Th1 C12 26.78(8) . . ?
N1 Th1 C12 103.89(9) . . ?
C20 Th1 C12 125.23(9) . . ?
N2 Th1 C4 26.78(9) . . ?
N4 Th1 C4 127.79(9) . . ?
N5 Th1 C4 117.03(9) . . ?
N6 Th1 C4 93.71(9) . . ?
N3 Th1 C4 77.54(9) . . ?
N1 Th1 C4 26.91(9) . . ?
C20 Th1 C4 103.67(9) . . ?
C12 Th1 C4 102.05(9) . . ?
N2 Th1 B1 91.28(9) . . ?
N4 Th1 B1 88.35(9) . . ?
N5 Th1 B1 114.41(9) . . ?
N6 Th1 B1 85.74(10) . . ?
N3 Th1 B1 129.00(10) . . ?
N1 Th1 B1 135.39(9) . . ?
C20 Th1 B1 103.75(10) . . ?
C12 Th1 B1 108.15(10) . . ?
C4 Th1 B1 114.39(9) . . ?
N2 Th1 H1 69.9(6) . . ?
N4 Th1 H1 105.6(6) . . ?
N5 Th1 H1 128.0(6) . . ?
N6 Th1 H1 84.0(6) . . ?
N3 Th1 H1 129.6(6) . . ?
N1 Th1 H1 112.8(6) . . ?
C20 Th1 H1 108.4(6) . . ?
C12 Th1 H1 118.4(6) . . ?
C4 Th1 H1 91.5(6) . . ?
B1 Th1 H1 23.1(6) . . ?
N2 Th1 H2 113.2(6) . . ?
N4 Th1 H2 71.3(6) . . ?
N5 Th1 H2 97.7(6) . . ?
N6 Th1 H2 87.8(6) . . ?
N3 Th1 H2 121.6(6) . . ?
N1 Th1 H2 157.5(6) . . ?
C20 Th1 H2 96.5(6) . . ?
C12 Th1 H2 95.8(6) . . ?
C4 Th1 H2 137.7(6) . . ?
B1 Th1 H2 23.5(6) . . ?
H1 Th1 H2 46.5(9) . . ?

_refine_diff_density_max         1.291
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Th(CCtolyl)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811113'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(CCtolyl)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H58 N6 Th'
_chemical_formula_weight         770.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   19.0249(9)
_cell_length_b                   10.3942(5)
_cell_length_c                   19.1330(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.1048(18)
_cell_angle_gamma                90
_cell_volume                     3553.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9808
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.40

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             1552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.226
_shelx_estimated_absorpt_T_min   0.631
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            81894
_diffrn_reflns_av_unetI/netI     0.0118
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.159
_diffrn_reflns_theta_max         25.409
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6536
_reflns_number_gt                6095
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0106P)²+3.8105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6536
_refine_ls_number_parameters     377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0170
_refine_ls_R_factor_gt           0.0148
_refine_ls_wR_factor_ref         0.0329
_refine_ls_wR_factor_gt          0.0320
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_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
C1 C 0.00681(12) 0.3764(3) 0.34158(13) 0.0295(5) Uani 1 1 d . . . . .
H1A H 0.0245 0.2935 0.3657 0.044 Uiso 1 1 calc R U . . .
H1B H -0.0478 0.3740 0.3178 0.044 Uiso 1 1 calc R U . . .
H1C H 0.0207 0.4451 0.3789 0.044 Uiso 1 1 calc R U . . .
C2 C 0.04239(11) 0.4017(2) 0.28326(11) 0.0198(4) Uani 1 1 d . . . . .
H2 H 0.0253 0.4878 0.2604 0.024 Uiso 1 1 calc R U . . .
C3 C 0.01740(14) 0.3005(3) 0.22287(15) 0.0436(7) Uani 1 1 d . . . . .
H3A H 0.0395 0.3187 0.1846 0.065 Uiso 1 1 calc R U . . .
H3B H -0.0373 0.3017 0.2004 0.065 Uiso 1 1 calc R U . . .
H3C H 0.0338 0.2155 0.2445 0.065 Uiso 1 1 calc R U . . .
C4 C 0.16608(12) 0.4772(2) 0.29080(11) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.13437(13) 0.5554(3) 0.22012(13) 0.0343(6) Uani 1 1 d . . . . .
H5A H 0.0918 0.5096 0.1850 0.052 Uiso 1 1 calc R U . . .
H5B H 0.1731 0.5679 0.1977 0.052 Uiso 1 1 calc R U . . .
H5C H 0.1177 0.6393 0.2319 0.052 Uiso 1 1 calc R U . . .
C6 C 0.29932(15) 0.6877(2) 0.32765(17) 0.0393(6) Uani 1 1 d . . . . .
H6A H 0.2510 0.7276 0.3002 0.059 Uiso 1 1 calc R U . . .
H6B H 0.3387 0.7285 0.3132 0.059 Uiso 1 1 calc R U . . .
H6C H 0.3103 0.6991 0.3812 0.059 Uiso 1 1 calc R U . . .
C7 C 0.29600(12) 0.5443(2) 0.30949(12) 0.0234(5) Uani 1 1 d . . . . .
H7 H 0.2845 0.5335 0.2547 0.028 Uiso 1 1 calc R U . . .
C8 C 0.37087(12) 0.4809(2) 0.35089(13) 0.0256(5) Uani 1 1 d . . . . .
H8A H 0.3825 0.4910 0.4046 0.038 Uiso 1 1 calc R U . . .
H8B H 0.4102 0.5217 0.3363 0.038 Uiso 1 1 calc R U . . .
H8C H 0.3682 0.3892 0.3384 0.038 Uiso 1 1 calc R U . . .
C9 C 0.24454(14) 0.1650(2) 0.25681(12) 0.0300(5) Uani 1 1 d . . . . .
H9A H 0.2023 0.2231 0.2507 0.045 Uiso 1 1 calc R U . . .
H9B H 0.2342 0.1119 0.2121 0.045 Uiso 1 1 calc R U . . .
H9C H 0.2900 0.2157 0.2643 0.045 Uiso 1 1 calc R U . . .
C10 C 0.25562(12) 0.0791(2) 0.32377(11) 0.0213(5) Uani 1 1 d . . . . .
H10 H 0.2990 0.0206 0.3295 0.026 Uiso 1 1 calc R U . . .
C11 C 0.18653(14) -0.0023(2) 0.31362(14) 0.0345(6) Uani 1 1 d . . . . .
H11A H 0.1958 -0.0596 0.3565 0.052 Uiso 1 1 calc R U . . .
H11B H 0.1752 -0.0537 0.2681 0.052 Uiso 1 1 calc R U . . .
H11C H 0.1440 0.0540 0.3097 0.052 Uiso 1 1 calc R U . . .
C12 C 0.32843(11) 0.13250(19) 0.45393(11) 0.0170(4) Uani 1 1 d . . . . .
C13 C 0.37661(12) 0.0134(2) 0.46642(12) 0.0253(5) Uani 1 1 d . . . . .
H13A H 0.4295 0.0383 0.4851 0.038 Uiso 1 1 calc R U . . .
H13B H 0.3656 -0.0332 0.4193 0.038 Uiso 1 1 calc R U . . .
H13C H 0.3660 -0.0422 0.5029 0.038 Uiso 1 1 calc R U . . .
C14 C 0.46412(13) 0.2828(3) 0.58497(13) 0.0317(6) Uani 1 1 d . . . . .
H14A H 0.4864 0.2423 0.5512 0.048 Uiso 1 1 calc R U . . .
H14B H 0.5000 0.2801 0.6360 0.048 Uiso 1 1 calc R U . . .
H14C H 0.4516 0.3724 0.5700 0.048 Uiso 1 1 calc R U . . .
C15 C 0.39342(12) 0.2105(2) 0.58133(11) 0.0214(5) Uani 1 1 d . . . . .
H15 H 0.4062 0.1178 0.5927 0.026 Uiso 1 1 calc R U . . .
C16 C 0.36084(13) 0.2637(2) 0.63788(12) 0.0286(5) Uani 1 1 d . . . . .
H16A H 0.3475 0.3543 0.6268 0.043 Uiso 1 1 calc R U . . .
H16B H 0.3981 0.2563 0.6880 0.043 Uiso 1 1 calc R U . . .
H16C H 0.3160 0.2146 0.6352 0.043 Uiso 1 1 calc R U . . .
C17 C 0.20070(13) 0.0124(2) 0.53153(14) 0.0286(5) Uani 1 1 d . . . . .
H17A H 0.2143 0.0049 0.4867 0.043 Uiso 1 1 calc R U . . .
H17B H 0.1876 -0.0727 0.5454 0.043 Uiso 1 1 calc R U . . .
H17C H 0.2432 0.0471 0.5724 0.043 Uiso 1 1 calc R U . . .
C18 C 0.13397(12) 0.1022(2) 0.51615(13) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.1204 0.1080 0.5621 0.027 Uiso 1 1 calc R U . . .
C19 C 0.06654(13) 0.0506(2) 0.45286(14) 0.0306(5) Uani 1 1 d . . . . .
H19A H 0.0238 0.1085 0.4449 0.046 Uiso 1 1 calc R U . . .
H19B H 0.0537 -0.0353 0.4659 0.046 Uiso 1 1 calc R U . . .
H19C H 0.0788 0.0454 0.4072 0.046 Uiso 1 1 calc R U . . .
C20 C 0.12891(11) 0.3357(2) 0.52275(11) 0.0168(4) Uani 1 1 d . . . . .
C21 C 0.08015(12) 0.3276(2) 0.57068(12) 0.0229(5) Uani 1 1 d . . . . .
H21A H 0.0372 0.2716 0.5466 0.034 Uiso 1 1 calc R U . . .
H21B H 0.0623 0.4138 0.5770 0.034 Uiso 1 1 calc R U . . .
H21C H 0.1094 0.2921 0.6195 0.034 Uiso 1 1 calc R U . . .
C22 C 0.17157(13) 0.6211(2) 0.59589(12) 0.0246(5) Uani 1 1 d . . . . .
H22A H 0.1657 0.5617 0.6333 0.037 Uiso 1 1 calc R U . . .
H22B H 0.1542 0.7069 0.6037 0.037 Uiso 1 1 calc R U . . .
H22C H 0.2245 0.6255 0.6006 0.037 Uiso 1 1 calc R U . . .
C23 C 0.12534(12) 0.5732(2) 0.51816(11) 0.0194(4) Uani 1 1 d . . . . .
H23 H 0.0718 0.5661 0.5147 0.023 Uiso 1 1 calc R U . . .
C24 C 0.13032(13) 0.6664(2) 0.45878(12) 0.0256(5) Uani 1 1 d . . . . .
H24A H 0.1828 0.6766 0.4628 0.038 Uiso 1 1 calc R U . . .
H24B H 0.1100 0.7501 0.4659 0.038 Uiso 1 1 calc R U . . .
H24C H 0.1014 0.6327 0.4094 0.038 Uiso 1 1 calc R U . . .
C25 C 0.31806(12) 0.5394(2) 0.51273(12) 0.0220(5) Uani 1 1 d . . . . .
C26 C 0.35633(12) 0.6247(2) 0.55101(12) 0.0192(4) Uani 1 1 d . . . . .
C27 C 0.40226(11) 0.72418(19) 0.59682(11) 0.0174(4) Uani 1 1 d . . . . .
C28 C 0.37411(12) 0.8078(2) 0.63810(12) 0.0222(5) Uani 1 1 d . . . . .
H28 H 0.3237 0.7995 0.6359 0.027 Uiso 1 1 calc R U . . .
C29 C 0.41901(13) 0.9029(2) 0.68226(12) 0.0242(5) Uani 1 1 d . . . . .
H29 H 0.3985 0.9591 0.7094 0.029 Uiso 1 1 calc R U . . .
C30 C 0.49337(12) 0.9177(2) 0.68779(11) 0.0231(5) Uani 1 1 d . . . . .
C31 C 0.54120(14) 1.0220(2) 0.73617(14) 0.0356(6) Uani 1 1 d . . . . .
H31A H 0.5512 1.0011 0.7887 0.053 Uiso 1 1 calc R U . . .
H31B H 0.5148 1.1045 0.7244 0.053 Uiso 1 1 calc R U . . .
H31C H 0.5886 1.0280 0.7269 0.053 Uiso 1 1 calc R U . . .
C32 C 0.52121(12) 0.8340(2) 0.64713(12) 0.0240(5) Uani 1 1 d . . . . .
H32 H 0.5719 0.8418 0.6502 0.029 Uiso 1 1 calc R U . . .
C33 C 0.47689(12) 0.7391(2) 0.60221(12) 0.0209(5) Uani 1 1 d . . . . .
H33 H 0.4975 0.6837 0.5748 0.025 Uiso 1 1 calc R U . . .
N1 N 0.12441(9) 0.40449(17) 0.31849(9) 0.0173(4) Uani 1 1 d . . . . .
N2 N 0.23897(9) 0.47668(17) 0.33115(9) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.27266(10) 0.15868(16) 0.39061(9) 0.0187(4) Uani 1 1 d . . . . .
N4 N 0.33642(9) 0.22033(16) 0.50703(9) 0.0175(4) Uani 1 1 d . . . . .
N5 N 0.15352(10) 0.23192(16) 0.49784(10) 0.0191(4) Uani 1 1 d . . . . .
N6 N 0.15072(9) 0.44707(16) 0.50240(9) 0.0167(4) Uani 1 1 d . . . . .
Th1 Th 0.23295(2) 0.36088(2) 0.43971(2) 0.01345(3) Uani 1 1 d . . . . .


_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
C1 C2 1.514(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.472(3) . ?
C2 C3 1.514(3) . ?
C2 H2 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.330(3) . ?
C4 N2 1.335(3) . ?
C4 C5 1.514(3) . ?
C4 Th1 2.951(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.527(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.467(3) . ?
C7 C8 1.522(3) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.516(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.463(3) . ?
C10 C11 1.518(3) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.335(3) . ?
C12 N3 1.336(3) . ?
C12 C13 1.510(3) . ?
C12 Th1 2.944(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.521(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.465(3) . ?
C15 C16 1.523(3) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.472(3) . ?
C18 C19 1.527(3) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.328(3) . ?
C20 N6 1.332(3) . ?
C20 C21 1.514(3) . ?
C20 Th1 2.945(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.528(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.464(3) . ?
C23 C24 1.521(3) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.219(3) . ?
C25 Th1 2.542(2) . ?
C26 C27 1.440(3) . ?
C27 C33 1.396(3) . ?
C27 C28 1.399(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C32 1.388(3) . ?
C30 C31 1.510(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
N1 Th1 2.5605(16) . ?
N2 Th1 2.4373(17) . ?
N3 Th1 2.5216(17) . ?
N4 Th1 2.4341(17) . ?
N5 Th1 2.5442(17) . ?
N6 Th1 2.4451(16) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 111.62(18) . . ?
N1 C2 C1 109.75(17) . . ?
C3 C2 C1 109.8(2) . . ?
N1 C2 H2 108.5 . . ?
C3 C2 H2 108.5 . . ?
C1 C2 H2 108.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 114.21(18) . . ?
N1 C4 C5 123.48(19) . . ?
N2 C4 C5 122.30(19) . . ?
N1 C4 Th1 60.05(10) . . ?
N2 C4 Th1 54.74(10) . . ?
C5 C4 Th1 171.74(16) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 107.23(17) . . ?
N2 C7 C6 112.36(19) . . ?
C8 C7 C6 110.26(19) . . ?
N2 C7 H7 109.0 . . ?
C8 C7 H7 109.0 . . ?
C6 C7 H7 109.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 109.26(18) . . ?
N3 C10 C11 110.41(18) . . ?
C9 C10 C11 110.94(19) . . ?
N3 C10 H10 108.7 . . ?
C9 C10 H10 108.7 . . ?
C11 C10 H10 108.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 113.46(18) . . ?
N4 C12 C13 122.42(18) . . ?
N3 C12 C13 124.09(18) . . ?
N4 C12 Th1 54.85(10) . . ?
N3 C12 Th1 58.63(10) . . ?
C13 C12 Th1 175.92(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C14 110.99(17) . . ?
N4 C15 C16 108.53(17) . . ?
C14 C15 C16 110.97(19) . . ?
N4 C15 H15 108.8 . . ?
C14 C15 H15 108.8 . . ?
C16 C15 H15 108.8 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C17 110.23(17) . . ?
N5 C18 C19 110.20(18) . . ?
C17 C18 C19 110.81(19) . . ?
N5 C18 H18 108.5 . . ?
C17 C18 H18 108.5 . . ?
C19 C18 H18 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 114.66(18) . . ?
N5 C20 C21 122.48(18) . . ?
N6 C20 C21 122.87(18) . . ?
N5 C20 Th1 59.55(10) . . ?
N6 C20 Th1 55.28(10) . . ?
C21 C20 Th1 175.45(14) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 107.89(17) . . ?
N6 C23 C22 111.85(17) . . ?
C24 C23 C22 110.88(18) . . ?
N6 C23 H23 108.7 . . ?
C24 C23 H23 108.7 . . ?
C22 C23 H23 108.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Th1 175.71(18) . . ?
C25 C26 C27 179.2(3) . . ?
C33 C27 C28 117.77(19) . . ?
C33 C27 C26 120.89(19) . . ?
C28 C27 C26 121.33(19) . . ?
C29 C28 C27 120.8(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C32 C30 C29 117.5(2) . . ?
C32 C30 C31 121.9(2) . . ?
C29 C30 C31 120.6(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 121.7(2) . . ?
C33 C32 H32 119.2 . . ?
C30 C32 H32 119.2 . . ?
C32 C33 C27 120.7(2) . . ?
C32 C33 H33 119.6 . . ?
C27 C33 H33 119.6 . . ?
C4 N1 C2 120.78(17) . . ?
C4 N1 Th1 93.20(12) . . ?
C2 N1 Th1 144.02(13) . . ?
C4 N2 C7 123.82(17) . . ?
C4 N2 Th1 98.69(12) . . ?
C7 N2 Th1 137.17(13) . . ?
C12 N3 C10 123.09(17) . . ?
C12 N3 Th1 94.48(12) . . ?
C10 N3 Th1 142.41(13) . . ?
C12 N4 C15 122.92(17) . . ?
C12 N4 Th1 98.51(12) . . ?
C15 N4 Th1 138.51(13) . . ?
C20 N5 C18 120.61(17) . . ?
C20 N5 Th1 93.71(12) . . ?
C18 N5 Th1 145.38(13) . . ?
C20 N6 C23 124.04(17) . . ?
C20 N6 Th1 98.11(12) . . ?
C23 N6 Th1 137.84(13) . . ?
N4 Th1 N2 118.75(6) . . ?
N4 Th1 N6 119.85(6) . . ?
N2 Th1 N6 117.55(6) . . ?
N4 Th1 N3 53.53(5) . . ?
N2 Th1 N3 89.21(6) . . ?
N6 Th1 N3 144.32(6) . . ?
N4 Th1 C25 84.31(6) . . ?
N2 Th1 C25 84.27(6) . . ?
N6 Th1 C25 81.78(6) . . ?
N3 Th1 C25 126.68(6) . . ?
N4 Th1 N5 86.92(6) . . ?
N2 Th1 N5 147.33(6) . . ?
N6 Th1 N5 53.29(6) . . ?
N3 Th1 N5 91.31(6) . . ?
C25 Th1 N5 120.41(6) . . ?
N4 Th1 N1 147.06(5) . . ?
N2 Th1 N1 53.14(5) . . ?
N6 Th1 N1 85.80(5) . . ?
N3 Th1 N1 93.54(5) . . ?
C25 Th1 N1 122.11(6) . . ?
N5 Th1 N1 94.24(5) . . ?
N4 Th1 C12 26.64(6) . . ?
N2 Th1 C12 105.58(6) . . ?
N6 Th1 C12 136.76(5) . . ?
N3 Th1 C12 26.89(5) . . ?
C25 Th1 C12 106.35(6) . . ?
N5 Th1 C12 88.57(5) . . ?
N1 Th1 C12 120.41(6) . . ?
N4 Th1 C20 103.44(6) . . ?
N2 Th1 C20 137.81(6) . . ?
N6 Th1 C20 26.61(6) . . ?
N3 Th1 C20 118.03(6) . . ?
C25 Th1 C20 100.82(6) . . ?
N5 Th1 C20 26.74(6) . . ?
N1 Th1 C20 91.26(5) . . ?
C12 Th1 C20 112.72(6) . . ?
N4 Th1 C4 139.35(6) . . ?
N2 Th1 C4 26.57(6) . . ?
N6 Th1 C4 100.80(5) . . ?
N3 Th1 C4 93.83(5) . . ?
C25 Th1 C4 102.32(6) . . ?
N5 Th1 C4 120.95(6) . . ?
N1 Th1 C4 26.75(6) . . ?
C12 Th1 C4 117.85(5) . . ?
C20 Th1 C4 114.25(6) . . ?

_refine_diff_density_max         1.363
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_Th(PHMes)(BIMA)3
_database_code_depnum_ccdc_archive 'CCDC 1811112'
_audit_update_record             
;
2017-12-14 deposited with the CCDC.
2018-02-16 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT112_Th(PHMes)(BIMA)3    
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem       c/2         95 %Fit
RESPONSE: Despite many attempts, does not solve in C centered space group
;
# Added during the CSD deposition process: Thursday 14 December 2017 01:22 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Th(PHMes)(BIMA)3
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H126 N12 P2 Th2'
_chemical_formula_weight         1613.80

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'
P P 0.1023 0.0942 '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                   22.5782(10)
_cell_length_b                   13.2908(6)
_cell_length_c                   25.4828(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.332(2)
_cell_angle_gamma                90
_cell_volume                     7522.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9197
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_F_000             3264
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.035
_shelx_estimated_absorpt_T_min   0.295
_shelx_estimated_absorpt_T_max   0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_T_max  0.563
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_reflns_number            169945
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.329
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_full        28.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18721
_reflns_number_gt                15360
_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    'SHELXT (Sheldrick 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_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)+(0.0187P)²+9.4608P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18721
_refine_ls_number_parameters     783
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0549
_refine_ls_wR_factor_gt          0.0510
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C1 C 0.67044(17) 0.3524(3) 0.46140(12) 0.0435(9) Uani 1 1 d . . . . .
H1A H 0.6643 0.4161 0.4790 0.065 Uiso 1 1 calc R U . . .
H1B H 0.6759 0.3657 0.4247 0.065 Uiso 1 1 calc R U . . .
H1C H 0.7063 0.3188 0.4810 0.065 Uiso 1 1 calc R U . . .
C2 C 0.61608(13) 0.28533(19) 0.46059(10) 0.0232(6) Uani 1 1 d . . . . .
H2A H 0.5798 0.3198 0.4401 0.028 Uiso 1 1 calc R U . . .
C3 C 0.62553(15) 0.1863(2) 0.43290(13) 0.0351(7) Uani 1 1 d . . . . .
H3A H 0.6608 0.1516 0.4529 0.053 Uiso 1 1 calc R U . . .
H3B H 0.6321 0.2000 0.3966 0.053 Uiso 1 1 calc R U . . .
H3C H 0.5898 0.1437 0.4314 0.053 Uiso 1 1 calc R U . . .
C4 C 0.55295(11) 0.23428(18) 0.52341(10) 0.0179(5) Uani 1 1 d . . . . .
C5 C 0.49793(12) 0.2293(2) 0.47974(11) 0.0260(6) Uani 1 1 d . . . . .
H5A H 0.4952 0.2910 0.4583 0.039 Uiso 1 1 calc R U . . .
H5B H 0.4618 0.2227 0.4957 0.039 Uiso 1 1 calc R U . . .
H5C H 0.5011 0.1710 0.4569 0.039 Uiso 1 1 calc R U . . .
C6 C 0.48195(13) 0.0649(2) 0.57555(13) 0.0309(7) Uani 1 1 d . . . . .
H6A H 0.4770 0.0574 0.5368 0.046 Uiso 1 1 calc R U . . .
H6B H 0.4449 0.0441 0.5875 0.046 Uiso 1 1 calc R U . . .
H6C H 0.5155 0.0228 0.5928 0.046 Uiso 1 1 calc R U . . .
C7 C 0.49533(11) 0.17549(19) 0.59072(11) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.4610 0.2180 0.5728 0.025 Uiso 1 1 calc R U . . .
C8 C 0.50223(12) 0.1889(2) 0.65066(11) 0.0267(6) Uani 1 1 d . . . . .
H8A H 0.5337 0.1436 0.6686 0.040 Uiso 1 1 calc R U . . .
H8B H 0.4640 0.1731 0.6619 0.040 Uiso 1 1 calc R U . . .
H8C H 0.5134 0.2587 0.6601 0.040 Uiso 1 1 calc R U . . .
C9 C 0.50075(12) 0.4598(2) 0.57179(10) 0.0232(6) Uani 1 1 d . . . . .
H9A H 0.5319 0.4624 0.5495 0.035 Uiso 1 1 calc R U . . .
H9B H 0.4686 0.5075 0.5580 0.035 Uiso 1 1 calc R U . . .
H9C H 0.4841 0.3916 0.5710 0.035 Uiso 1 1 calc R U . . .
C10 C 0.52817(11) 0.48770(19) 0.62884(10) 0.0195(5) Uani 1 1 d . . . . .
H10 H 0.5420 0.5592 0.6293 0.023 Uiso 1 1 calc R U . . .
C11 C 0.47995(13) 0.4796(2) 0.66416(11) 0.0277(6) Uani 1 1 d . . . . .
H11A H 0.4659 0.4098 0.6643 0.042 Uiso 1 1 calc R U . . .
H11B H 0.4460 0.5235 0.6500 0.042 Uiso 1 1 calc R U . . .
H11C H 0.4972 0.5001 0.7006 0.042 Uiso 1 1 calc R U . . .
C12 C 0.61974(12) 0.44314(19) 0.69205(10) 0.0208(5) Uani 1 1 d . . . . .
C13 C 0.61401(14) 0.5327(2) 0.72724(11) 0.0316(7) Uani 1 1 d . . . . .
H13A H 0.5905 0.5138 0.7545 0.047 Uiso 1 1 calc R U . . .
H13B H 0.5937 0.5877 0.7055 0.047 Uiso 1 1 calc R U . . .
H13C H 0.6542 0.5548 0.7446 0.047 Uiso 1 1 calc R U . . .
C14 C 0.69290(16) 0.3461(3) 0.79910(11) 0.0398(8) Uani 1 1 d . . . . .
H14A H 0.6567 0.3815 0.8051 0.060 Uiso 1 1 calc R U . . .
H14B H 0.7251 0.3552 0.8301 0.060 Uiso 1 1 calc R U . . .
H14C H 0.6840 0.2742 0.7940 0.060 Uiso 1 1 calc R U . . .
C15 C 0.71306(13) 0.3886(2) 0.74935(11) 0.0287(6) Uani 1 1 d . . . . .
H15 H 0.7222 0.4618 0.7553 0.034 Uiso 1 1 calc R U . . .
C16 C 0.76917(13) 0.3362(2) 0.73871(12) 0.0353(7) Uani 1 1 d . . . . .
H16A H 0.7607 0.2645 0.7323 0.053 Uiso 1 1 calc R U . . .
H16B H 0.8015 0.3441 0.7697 0.053 Uiso 1 1 calc R U . . .
H16C H 0.7816 0.3660 0.7072 0.053 Uiso 1 1 calc R U . . .
C17 C 0.71994(17) 0.6042(2) 0.63951(13) 0.0448(9) Uani 1 1 d . . . . .
H17A H 0.6884 0.5898 0.6603 0.067 Uiso 1 1 calc R U . . .
H17B H 0.7232 0.6771 0.6349 0.067 Uiso 1 1 calc R U . . .
H17C H 0.7585 0.5779 0.6584 0.067 Uiso 1 1 calc R U . . .
C18 C 0.70409(12) 0.5542(2) 0.58495(11) 0.0257(6) Uani 1 1 d . . . . .
H18 H 0.7354 0.5734 0.5635 0.031 Uiso 1 1 calc R U . . .
C19 C 0.64343(12) 0.5923(2) 0.55603(12) 0.0264(6) Uani 1 1 d . . . . .
H19A H 0.6336 0.5601 0.5210 0.040 Uiso 1 1 calc R U . . .
H19B H 0.6453 0.6654 0.5515 0.040 Uiso 1 1 calc R U . . .
H19C H 0.6123 0.5761 0.5770 0.040 Uiso 1 1 calc R U . . .
C20 C 0.75260(12) 0.3908(2) 0.58864(11) 0.0265(6) Uani 1 1 d . . . . .
C21 C 0.81224(13) 0.4395(3) 0.58328(17) 0.0513(11) Uani 1 1 d . . . . .
H21A H 0.8139 0.4491 0.5454 0.077 Uiso 1 1 calc R U . . .
H21B H 0.8455 0.3960 0.5996 0.077 Uiso 1 1 calc R U . . .
H21C H 0.8157 0.5049 0.6013 0.077 Uiso 1 1 calc R U . . .
C22 C 0.83802(15) 0.2012(3) 0.63971(16) 0.0532(11) Uani 1 1 d . . . . .
H22A H 0.8548 0.2647 0.6554 0.080 Uiso 1 1 calc R U . . .
H22B H 0.8708 0.1571 0.6334 0.080 Uiso 1 1 calc R U . . .
H22C H 0.8154 0.1681 0.6643 0.080 Uiso 1 1 calc R U . . .
C23 C 0.79606(14) 0.2225(2) 0.58689(15) 0.0403(9) Uani 1 1 d . . . . .
H23 H 0.8201 0.2541 0.5620 0.048 Uiso 1 1 calc R U . . .
C24 C 0.76911(16) 0.1252(3) 0.56205(14) 0.0458(9) Uani 1 1 d . . . . .
H24A H 0.7470 0.0914 0.5868 0.069 Uiso 1 1 calc R U . . .
H24B H 0.8014 0.0811 0.5546 0.069 Uiso 1 1 calc R U . . .
H24C H 0.7415 0.1402 0.5287 0.069 Uiso 1 1 calc R U . . .
C25 C 0.62925(11) 0.00686(18) 0.68150(10) 0.0180(5) Uani 1 1 d . . . . .
C26 C 0.62025(12) -0.06874(19) 0.64168(10) 0.0212(6) Uani 1 1 d . . . . .
C27 C 0.65137(13) -0.0618(2) 0.59423(11) 0.0279(6) Uani 1 1 d . . . . .
H27A H 0.6424 -0.1222 0.5721 0.042 Uiso 1 1 calc R U . . .
H27B H 0.6949 -0.0567 0.6065 0.042 Uiso 1 1 calc R U . . .
H27C H 0.6370 -0.0022 0.5731 0.042 Uiso 1 1 calc R U . . .
C28 C 0.58240(12) -0.14960(19) 0.64599(10) 0.0223(6) Uani 1 1 d . . . . .
H28 H 0.5784 -0.2010 0.6197 0.027 Uiso 1 1 calc R U . . .
C29 C 0.55023(12) -0.15816(19) 0.68720(11) 0.0219(6) Uani 1 1 d . . . . .
C30 C 0.50673(14) -0.2435(2) 0.69005(13) 0.0340(7) Uani 1 1 d . . . . .
H30A H 0.4655 -0.2173 0.6841 0.051 Uiso 1 1 calc R U . . .
H30B H 0.5159 -0.2751 0.7253 0.051 Uiso 1 1 calc R U . . .
H30C H 0.5105 -0.2935 0.6626 0.051 Uiso 1 1 calc R U . . .
C31 C 0.55883(12) -0.08307(19) 0.72605(10) 0.0208(5) Uani 1 1 d . . . . .
H31 H 0.5371 -0.0870 0.7546 0.025 Uiso 1 1 calc R U . . .
C32 C 0.59789(11) -0.00285(19) 0.72465(10) 0.0188(5) Uani 1 1 d . . . . .
C33 C 0.60569(13) 0.0711(2) 0.77020(11) 0.0253(6) Uani 1 1 d . . . . .
H33A H 0.5776 0.0545 0.7941 0.038 Uiso 1 1 calc R U . . .
H33B H 0.5974 0.1393 0.7561 0.038 Uiso 1 1 calc R U . . .
H33C H 0.6471 0.0676 0.7899 0.038 Uiso 1 1 calc R U . . .
C34 C 0.88444(17) 0.6945(2) 0.57708(12) 0.0393(8) Uani 1 1 d . . . . .
H34A H 0.8491 0.6581 0.5585 0.059 Uiso 1 1 calc R U . . .
H34B H 0.8786 0.7118 0.6132 0.059 Uiso 1 1 calc R U . . .
H34C H 0.9202 0.6519 0.5792 0.059 Uiso 1 1 calc R U . . .
C35 C 0.89295(14) 0.79071(19) 0.54650(10) 0.0259(6) Uani 1 1 d . . . . .
H35 H 0.9304 0.8253 0.5648 0.031 Uiso 1 1 calc R U . . .
C36 C 0.83969(19) 0.8596(3) 0.54761(13) 0.0551(11) Uani 1 1 d . . . . .
H36A H 0.8452 0.9223 0.5288 0.083 Uiso 1 1 calc R U . . .
H36B H 0.8367 0.8747 0.5847 0.083 Uiso 1 1 calc R U . . .
H36C H 0.8027 0.8263 0.5300 0.083 Uiso 1 1 calc R U . . .
C37 C 0.95122(12) 0.73438(18) 0.48106(10) 0.0178(5) Uani 1 1 d . . . . .
C38 C 1.00792(13) 0.7302(2) 0.52262(11) 0.0284(6) Uani 1 1 d . . . . .
H38A H 1.0125 0.7933 0.5429 0.043 Uiso 1 1 calc R U . . .
H38B H 1.0427 0.7207 0.5051 0.043 Uiso 1 1 calc R U . . .
H38C H 1.0054 0.6739 0.5469 0.043 Uiso 1 1 calc R U . . .
C39 C 1.01659(12) 0.5601(2) 0.42640(13) 0.0296(7) Uani 1 1 d . . . . .
H39A H 1.0248 0.5531 0.4653 0.044 Uiso 1 1 calc R U . . .
H39B H 1.0516 0.5370 0.4119 0.044 Uiso 1 1 calc R U . . .
H39C H 0.9814 0.5195 0.4115 0.044 Uiso 1 1 calc R U . . .
C40 C 1.00414(11) 0.67062(19) 0.41162(10) 0.0193(5) Uani 1 1 d . . . . .
H40 H 1.0395 0.7120 0.4283 0.023 Uiso 1 1 calc R U . . .
C41 C 0.99458(12) 0.6830(2) 0.35137(11) 0.0242(6) Uani 1 1 d . . . . .
H41A H 0.9611 0.6401 0.3347 0.036 Uiso 1 1 calc R U . . .
H41B H 1.0313 0.6634 0.3385 0.036 Uiso 1 1 calc R U . . .
H41C H 0.9851 0.7535 0.3421 0.036 Uiso 1 1 calc R U . . .
C42 C 0.99539(12) 0.9591(2) 0.42731(11) 0.0246(6) Uani 1 1 d . . . . .
H42A H 0.9657 0.9619 0.4510 0.037 Uiso 1 1 calc R U . . .
H42B H 1.0277 1.0076 0.4395 0.037 Uiso 1 1 calc R U . . .
H42C H 1.0124 0.8912 0.4280 0.037 Uiso 1 1 calc R U . . .
C43 C 0.96501(11) 0.98508(18) 0.37063(10) 0.0187(5) Uani 1 1 d . . . . .
H43 H 0.9508 1.0564 0.3701 0.022 Uiso 1 1 calc R U . . .
C44 C 1.01052(13) 0.9760(2) 0.33311(12) 0.0275(6) Uani 1 1 d . . . . .
H44A H 1.0243 0.9061 0.3327 0.041 Uiso 1 1 calc R U . . .
H44B H 1.0450 1.0200 0.3456 0.041 Uiso 1 1 calc R U . . .
H44C H 0.9914 0.9960 0.2970 0.041 Uiso 1 1 calc R U . . .
C45 C 0.86988(12) 0.93777(19) 0.31246(10) 0.0204(5) Uani 1 1 d . . . . .
C46 C 0.87191(14) 1.0278(2) 0.27668(11) 0.0300(7) Uani 1 1 d . . . . .
H46A H 0.8953 1.0111 0.2490 0.045 Uiso 1 1 calc R U . . .
H46B H 0.8909 1.0845 0.2979 0.045 Uiso 1 1 calc R U . . .
H46C H 0.8308 1.0464 0.2599 0.045 Uiso 1 1 calc R U . . .
C47 C 0.78964(16) 0.8377(3) 0.20908(12) 0.0431(9) Uani 1 1 d . . . . .
H47A H 0.8230 0.8767 0.1995 0.065 Uiso 1 1 calc R U . . .
H47B H 0.7545 0.8430 0.1804 0.065 Uiso 1 1 calc R U . . .
H47C H 0.8016 0.7670 0.2141 0.065 Uiso 1 1 calc R U . . .
C48 C 0.77381(13) 0.8790(2) 0.26087(11) 0.0295(7) Uani 1 1 d . . . . .
H48 H 0.7630 0.9517 0.2555 0.035 Uiso 1 1 calc R U . . .
C49 C 0.72055(14) 0.8236(2) 0.27638(13) 0.0384(8) Uani 1 1 d . . . . .
H49A H 0.7313 0.7529 0.2837 0.058 Uiso 1 1 calc R U . . .
H49B H 0.6860 0.8275 0.2470 0.058 Uiso 1 1 calc R U . . .
H49C H 0.7100 0.8546 0.3084 0.058 Uiso 1 1 calc R U . . .
C50 C 0.76284(18) 1.0881(3) 0.37073(13) 0.0480(10) Uani 1 1 d . . . . .
H50A H 0.7897 1.0774 0.3450 0.072 Uiso 1 1 calc R U . . .
H50B H 0.7569 1.1605 0.3752 0.072 Uiso 1 1 calc R U . . .
H50C H 0.7239 1.0561 0.3576 0.072 Uiso 1 1 calc R U . . .
C51 C 0.79061(12) 1.04228(19) 0.42397(11) 0.0227(6) Uani 1 1 d . . . . .
H51 H 0.7640 1.0585 0.4503 0.027 Uiso 1 1 calc R U . . .
C52 C 0.85230(13) 1.0878(2) 0.44415(12) 0.0290(6) Uani 1 1 d . . . . .
H52A H 0.8701 1.0560 0.4780 0.044 Uiso 1 1 calc R U . . .
H52B H 0.8481 1.1602 0.4496 0.044 Uiso 1 1 calc R U . . .
H52C H 0.8784 1.0764 0.4178 0.044 Uiso 1 1 calc R U . . .
C53 C 0.74952(12) 0.8746(2) 0.42826(12) 0.0277(6) Uani 1 1 d . . . . .
C54 C 0.69263(14) 0.9173(3) 0.44431(17) 0.0528(11) Uani 1 1 d . . . . .
H54A H 0.7026 0.9468 0.4801 0.079 Uiso 1 1 calc R U . . .
H54B H 0.6631 0.8632 0.4444 0.079 Uiso 1 1 calc R U . . .
H54C H 0.6756 0.9693 0.4187 0.079 Uiso 1 1 calc R U . . .
C55 C 0.66451(16) 0.6799(3) 0.3893(2) 0.0710(14) Uani 1 1 d . . . . .
H55A H 0.6434 0.7428 0.3780 0.106 Uiso 1 1 calc R U . . .
H55B H 0.6362 0.6316 0.4000 0.106 Uiso 1 1 calc R U . . .
H55C H 0.6815 0.6520 0.3596 0.106 Uiso 1 1 calc R U . . .
C56 C 0.71492(15) 0.7007(2) 0.43623(16) 0.0455(10) Uani 1 1 d . . . . .
H56 H 0.6970 0.7269 0.4667 0.055 Uiso 1 1 calc R U . . .
C57 C 0.74873(17) 0.6053(2) 0.45337(15) 0.0487(10) Uani 1 1 d . . . . .
H57A H 0.7646 0.5770 0.4232 0.073 Uiso 1 1 calc R U . . .
H57B H 0.7215 0.5567 0.4656 0.073 Uiso 1 1 calc R U . . .
H57C H 0.7822 0.6201 0.4826 0.073 Uiso 1 1 calc R U . . .
C58 C 0.86886(11) 0.50019(18) 0.32002(10) 0.0161(5) Uani 1 1 d . . . . .
C59 C 0.87761(11) 0.41990(19) 0.35722(10) 0.0183(5) Uani 1 1 d . . . . .
C60 C 0.84788(13) 0.4212(2) 0.40536(11) 0.0261(6) Uani 1 1 d . . . . .
H60A H 0.8563 0.3579 0.4250 0.039 Uiso 1 1 calc R U . . .
H60B H 0.8043 0.4291 0.3940 0.039 Uiso 1 1 calc R U . . .
H60C H 0.8637 0.4775 0.4285 0.039 Uiso 1 1 calc R U . . .
C61 C 0.91436(11) 0.33909(19) 0.34959(10) 0.0203(5) Uani 1 1 d . . . . .
H61 H 0.9181 0.2845 0.3740 0.024 Uiso 1 1 calc R U . . .
C62 C 0.94572(11) 0.33548(19) 0.30752(11) 0.0213(5) Uani 1 1 d . . . . .
C63 C 0.98632(13) 0.2480(2) 0.30018(13) 0.0315(7) Uani 1 1 d . . . . .
H63A H 0.9894 0.2025 0.3308 0.047 Uiso 1 1 calc R U . . .
H63B H 1.0264 0.2732 0.2974 0.047 Uiso 1 1 calc R U . . .
H63C H 0.9694 0.2114 0.2675 0.047 Uiso 1 1 calc R U . . .
C64 C 0.93771(12) 0.41520(18) 0.27163(10) 0.0197(5) Uani 1 1 d . . . . .
H64 H 0.9592 0.4149 0.2428 0.024 Uiso 1 1 calc R U . . .
C65 C 0.89946(11) 0.49513(18) 0.27626(10) 0.0178(5) Uani 1 1 d . . . . .
C66 C 0.89167(13) 0.5744(2) 0.23313(10) 0.0237(6) Uani 1 1 d . . . . .
H66A H 0.9178 0.5586 0.2074 0.036 Uiso 1 1 calc R U . . .
H66B H 0.9026 0.6403 0.2491 0.036 Uiso 1 1 calc R U . . .
H66C H 0.8496 0.5755 0.2149 0.036 Uiso 1 1 calc R U . . .
N1 N 0.60625(10) 0.26731(16) 0.51539(8) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.55087(9) 0.20974(15) 0.57391(8) 0.0172(4) Uani 1 1 d . . . . .
N3 N 0.58062(9) 0.42371(15) 0.64670(8) 0.0158(4) Uani 1 1 d . . . . .
N4 N 0.66494(10) 0.37813(16) 0.70251(8) 0.0201(5) Uani 1 1 d . . . . .
N5 N 0.70283(9) 0.44366(16) 0.58864(9) 0.0201(5) Uani 1 1 d . . . . .
N6 N 0.74664(10) 0.29083(16) 0.59297(9) 0.0236(5) Uani 1 1 d . . . . .
N7 N 0.89901(10) 0.76890(16) 0.49119(8) 0.0209(5) Uani 1 1 d . . . . .
N8 N 0.95016(9) 0.70718(15) 0.43032(8) 0.0162(4) Uani 1 1 d . . . . .
N9 N 0.91244(9) 0.91933(15) 0.35578(8) 0.0170(4) Uani 1 1 d . . . . .
N10 N 0.82581(10) 0.87071(16) 0.30487(8) 0.0206(5) Uani 1 1 d . . . . .
N11 N 0.79502(9) 0.93194(16) 0.42047(9) 0.0194(5) Uani 1 1 d . . . . .
N12 N 0.75741(10) 0.77561(17) 0.42223(10) 0.0278(5) Uani 1 1 d . . . . .
P1 P 0.68462(3) 0.10548(5) 0.67691(3) 0.02059(14) Uani 1 1 d . . . . .
P2 P 0.81446(3) 0.59843(5) 0.32847(3) 0.01942(14) Uani 1 1 d . . . . .
Th1 Th 0.64463(2) 0.29527(2) 0.61379(2) 0.01335(3) Uani 1 1 d . . . . .
Th2 Th 0.85445(2) 0.78785(2) 0.39268(2) 0.01308(3) Uani 1 1 d . . . . .
H1 H 0.6849(14) 0.154(2) 0.7233(12) 0.042(9) Uiso 1 1 d . . . . .
H2 H 0.8129(13) 0.643(2) 0.2859(12) 0.033(8) Uiso 1 1 d . . . . .


_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
C1 C2 1.514(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.472(3) . ?
C2 C3 1.526(4) . ?
C2 H2A 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 N1 1.331(3) . ?
C4 N2 1.337(3) . ?
C4 C5 1.513(3) . ?
C4 Th1 2.921(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.535(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N2 1.468(3) . ?
C7 C8 1.518(4) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 N3 1.463(3) . ?
C10 C11 1.536(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 N4 1.327(3) . ?
C12 N3 1.348(3) . ?
C12 C13 1.510(4) . ?
C12 Th1 2.925(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N4 1.470(3) . ?
C15 C16 1.513(4) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.525(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N5 1.472(3) . ?
C18 C19 1.521(4) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N5 1.325(3) . ?
C20 N6 1.342(3) . ?
C20 C21 1.522(4) . ?
C20 Th1 2.920(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.527(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 N6 1.468(3) . ?
C23 C24 1.518(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C32 1.416(4) . ?
C25 C26 1.417(3) . ?
C25 P1 1.829(3) . ?
C26 C28 1.390(4) . ?
C26 C27 1.506(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 C31 1.395(4) . ?
C29 C30 1.511(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.507(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.527(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N7 1.469(3) . ?
C35 C36 1.515(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 N7 1.333(3) . ?
C37 N8 1.339(3) . ?
C37 C38 1.509(4) . ?
C37 Th2 2.930(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.529(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 N8 1.469(3) . ?
C40 C41 1.521(4) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.523(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 N9 1.468(3) . ?
C43 C44 1.529(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N10 1.324(3) . ?
C45 N9 1.350(3) . ?
C45 C46 1.510(4) . ?
C45 Th2 2.920(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.530(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N10 1.475(3) . ?
C48 C49 1.522(4) . ?
C48 H48 1.0000 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.517(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 N11 1.474(3) . ?
C51 C52 1.521(4) . ?
C51 H51 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N11 1.323(3) . ?
C53 N12 1.340(3) . ?
C53 C54 1.526(4) . ?
C53 Th2 2.921(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.521(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N12 1.471(4) . ?
C56 C57 1.503(5) . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C65 1.415(4) . ?
C58 C59 1.417(3) . ?
C58 P2 1.831(2) . ?
C59 C61 1.392(4) . ?
C59 C60 1.500(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.387(4) . ?
C61 H61 0.9500 . ?
C62 C64 1.390(4) . ?
C62 C63 1.513(4) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 C65 1.387(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.509(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
N1 Th1 2.529(2) . ?
N2 Th1 2.457(2) . ?
N3 Th1 2.478(2) . ?
N4 Th1 2.483(2) . ?
N5 Th1 2.516(2) . ?
N6 Th1 2.455(2) . ?
N7 Th2 2.544(2) . ?
N8 Th2 2.449(2) . ?
N9 Th2 2.468(2) . ?
N10 Th2 2.474(2) . ?
N11 Th2 2.512(2) . ?
N12 Th2 2.447(2) . ?
P1 Th1 3.0405(7) . ?
P1 H1 1.35(3) . ?
P2 Th2 3.0497(7) . ?
P2 H2 1.23(3) . ?

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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 110.0(2) . . ?
N1 C2 C3 110.8(2) . . ?
C1 C2 C3 109.5(3) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 N2 114.7(2) . . ?
N1 C4 C5 123.2(2) . . ?
N2 C4 C5 122.1(2) . . ?
N1 C4 Th1 59.82(13) . . ?
N2 C4 Th1 56.71(12) . . ?
C5 C4 Th1 164.55(17) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 108.6(2) . . ?
N2 C7 C6 111.3(2) . . ?
C8 C7 C6 110.2(2) . . ?
N2 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C6 C7 H7 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 C9 108.9(2) . . ?
N3 C10 C11 113.3(2) . . ?
C9 C10 C11 109.5(2) . . ?
N3 C10 H10 108.3 . . ?
C9 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 N3 114.2(2) . . ?
N4 C12 C13 122.6(2) . . ?
N3 C12 C13 123.2(2) . . ?
N4 C12 Th1 57.64(13) . . ?
N3 C12 Th1 57.53(13) . . ?
C13 C12 Th1 169.10(19) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 109.4(2) . . ?
N4 C15 C14 110.6(2) . . ?
C16 C15 C14 111.2(3) . . ?
N4 C15 H15 108.6 . . ?
C16 C15 H15 108.6 . . ?
C14 C15 H15 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 C19 109.7(2) . . ?
N5 C18 C17 112.4(2) . . ?
C19 C18 C17 109.9(3) . . ?
N5 C18 H18 108.2 . . ?
C19 C18 H18 108.2 . . ?
C17 C18 H18 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 N6 115.3(2) . . ?
N5 C20 C21 122.5(3) . . ?
N6 C20 C21 122.1(3) . . ?
N5 C20 Th1 59.28(13) . . ?
N6 C20 Th1 56.74(13) . . ?
C21 C20 Th1 172.5(2) . . ?
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 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 108.4(3) . . ?
N6 C23 C22 112.6(3) . . ?
C24 C23 C22 110.4(3) . . ?
N6 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C22 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C25 C26 117.6(2) . . ?
C32 C25 P1 123.88(19) . . ?
C26 C25 P1 118.3(2) . . ?
C28 C26 C25 120.2(2) . . ?
C28 C26 C27 119.5(2) . . ?
C25 C26 C27 120.3(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C26 122.5(2) . . ?
C29 C28 H28 118.8 . . ?
C26 C28 H28 118.8 . . ?
C28 C29 C31 117.0(2) . . ?
C28 C29 C30 122.2(2) . . ?
C31 C29 C30 120.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C29 122.7(2) . . ?
C32 C31 H31 118.7 . . ?
C29 C31 H31 118.7 . . ?
C31 C32 C25 119.9(2) . . ?
C31 C32 C33 117.9(2) . . ?
C25 C32 C33 122.2(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N7 C35 C36 110.3(2) . . ?
N7 C35 C34 111.5(2) . . ?
C36 C35 C34 108.9(3) . . ?
N7 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
C34 C35 H35 108.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 N8 114.6(2) . . ?
N7 C37 C38 123.0(2) . . ?
N8 C37 C38 122.3(2) . . ?
N7 C37 Th2 60.12(13) . . ?
N8 C37 Th2 56.04(12) . . ?
C38 C37 Th2 165.94(18) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 C41 108.4(2) . . ?
N8 C40 C39 111.4(2) . . ?
C41 C40 C39 109.8(2) . . ?
N8 C40 H40 109.1 . . ?
C41 C40 H40 109.1 . . ?
C39 C40 H40 109.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N9 C43 C42 108.4(2) . . ?
N9 C43 C44 113.3(2) . . ?
C42 C43 C44 109.6(2) . . ?
N9 C43 H43 108.5 . . ?
C42 C43 H43 108.5 . . ?
C44 C43 H43 108.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N10 C45 N9 113.8(2) . . ?
N10 C45 C46 123.3(2) . . ?
N9 C45 C46 122.9(2) . . ?
N10 C45 Th2 57.45(13) . . ?
N9 C45 Th2 57.33(13) . . ?
C46 C45 Th2 169.67(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N10 C48 C49 108.9(2) . . ?
N10 C48 C47 110.6(2) . . ?
C49 C48 C47 111.6(3) . . ?
N10 C48 H48 108.6 . . ?
C49 C48 H48 108.6 . . ?
C47 C48 H48 108.6 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N11 C51 C50 111.6(2) . . ?
N11 C51 C52 110.4(2) . . ?
C50 C51 C52 110.4(3) . . ?
N11 C51 H51 108.1 . . ?
C50 C51 H51 108.1 . . ?
C52 C51 H51 108.1 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 N12 115.2(2) . . ?
N11 C53 C54 122.6(3) . . ?
N12 C53 C54 122.1(3) . . ?
N11 C53 Th2 59.06(13) . . ?
N12 C53 Th2 56.30(14) . . ?
C54 C53 Th2 177.0(2) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 C57 108.8(3) . . ?
N12 C56 C55 111.1(3) . . ?
C57 C56 C55 110.2(3) . . ?
N12 C56 H56 108.9 . . ?
C57 C56 H56 108.9 . . ?
C55 C56 H56 108.9 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C65 C58 C59 117.5(2) . . ?
C65 C58 P2 123.99(19) . . ?
C59 C58 P2 118.30(19) . . ?
C61 C59 C58 120.2(2) . . ?
C61 C59 C60 119.2(2) . . ?
C58 C59 C60 120.6(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C59 122.3(2) . . ?
C62 C61 H61 118.9 . . ?
C59 C61 H61 118.9 . . ?
C61 C62 C64 117.2(2) . . ?
C61 C62 C63 121.8(2) . . ?
C64 C62 C63 121.0(2) . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C62 122.5(2) . . ?
C65 C64 H64 118.8 . . ?
C62 C64 H64 118.8 . . ?
C64 C65 C58 120.2(2) . . ?
C64 C65 C66 117.7(2) . . ?
C58 C65 C66 122.1(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C4 N1 C2 119.6(2) . . ?
C4 N1 Th1 93.13(15) . . ?
C2 N1 Th1 146.44(17) . . ?
C4 N2 C7 122.4(2) . . ?
C4 N2 Th1 96.24(15) . . ?
C7 N2 Th1 137.78(16) . . ?
C12 N3 C10 121.7(2) . . ?
C12 N3 Th1 95.16(15) . . ?
C10 N3 Th1 141.63(15) . . ?
C12 N4 C15 122.1(2) . . ?
C12 N4 Th1 95.51(15) . . ?
C15 N4 Th1 140.43(18) . . ?
C20 N5 C18 120.2(2) . . ?
C20 N5 Th1 93.79(16) . . ?
C18 N5 Th1 144.61(17) . . ?
C20 N6 C23 121.0(2) . . ?
C20 N6 Th1 96.07(16) . . ?
C23 N6 Th1 142.90(18) . . ?
C37 N7 C35 119.4(2) . . ?
C37 N7 Th2 92.86(15) . . ?
C35 N7 Th2 147.01(17) . . ?
C37 N8 C40 122.1(2) . . ?
C37 N8 Th2 97.00(15) . . ?
C40 N8 Th2 138.00(16) . . ?
C45 N9 C43 121.8(2) . . ?
C45 N9 Th2 95.26(16) . . ?
C43 N9 Th2 141.52(15) . . ?
C45 N10 C48 122.4(2) . . ?
C45 N10 Th2 95.73(15) . . ?
C48 N10 Th2 139.85(18) . . ?
C53 N11 C51 120.1(2) . . ?
C53 N11 Th2 94.09(15) . . ?
C51 N11 Th2 145.19(17) . . ?
C53 N12 C56 122.1(2) . . ?
C53 N12 Th2 96.60(16) . . ?
C56 N12 Th2 141.16(18) . . ?
C25 P1 Th1 119.13(8) . . ?
C25 P1 H1 100.5(14) . . ?
Th1 P1 H1 91.3(14) . . ?
C58 P2 Th2 120.75(8) . . ?
C58 P2 H2 99.0(14) . . ?
Th2 P2 H2 91.8(14) . . ?
N6 Th1 N2 132.20(7) . . ?
N6 Th1 N3 135.76(7) . . ?
N2 Th1 N3 86.97(7) . . ?
N6 Th1 N4 100.39(8) . . ?
N2 Th1 N4 125.92(7) . . ?
N3 Th1 N4 53.83(7) . . ?
N6 Th1 N5 53.89(7) . . ?
N2 Th1 N5 135.08(7) . . ?
N3 Th1 N5 84.79(7) . . ?
N4 Th1 N5 82.22(7) . . ?
N6 Th1 N1 87.14(7) . . ?
N2 Th1 N1 53.51(7) . . ?
N3 Th1 N1 108.66(7) . . ?
N4 Th1 N1 160.49(7) . . ?
N5 Th1 N1 87.96(7) . . ?
N6 Th1 C20 27.19(7) . . ?
N2 Th1 C20 143.31(8) . . ?
N3 Th1 C20 109.60(7) . . ?
N4 Th1 C20 88.96(8) . . ?
N5 Th1 C20 26.93(7) . . ?
N1 Th1 C20 89.85(7) . . ?
N6 Th1 C4 112.48(8) . . ?
N2 Th1 C4 27.05(7) . . ?
N3 Th1 C4 94.83(7) . . ?
N4 Th1 C4 146.10(7) . . ?
N5 Th1 C4 110.20(7) . . ?
N1 Th1 C4 27.05(7) . . ?
C20 Th1 C4 116.68(8) . . ?
N6 Th1 C12 117.77(8) . . ?
N2 Th1 C12 109.65(7) . . ?
N3 Th1 C12 27.31(7) . . ?
N4 Th1 C12 26.85(7) . . ?
N5 Th1 C12 79.63(7) . . ?
N1 Th1 C12 134.51(7) . . ?
C20 Th1 C12 97.33(8) . . ?
C4 Th1 C12 121.89(7) . . ?
N6 Th1 P1 83.87(5) . . ?
N2 Th1 P1 89.26(5) . . ?
N3 Th1 P1 121.89(5) . . ?
N4 Th1 P1 84.11(5) . . ?
N5 Th1 P1 131.76(5) . . ?
N1 Th1 P1 114.77(5) . . ?
C20 Th1 P1 107.24(6) . . ?
C4 Th1 P1 106.74(5) . . ?
C12 Th1 P1 105.77(5) . . ?
N12 Th2 N8 128.78(8) . . ?
N12 Th2 N9 136.86(7) . . ?
N8 Th2 N9 88.18(7) . . ?
N12 Th2 N10 101.81(8) . . ?
N8 Th2 N10 128.21(7) . . ?
N9 Th2 N10 53.90(7) . . ?
N12 Th2 N11 53.90(7) . . ?
N8 Th2 N11 134.58(7) . . ?
N9 Th2 N11 85.08(7) . . ?
N10 Th2 N11 81.34(7) . . ?
N12 Th2 N7 84.67(8) . . ?
N8 Th2 N7 53.49(7) . . ?
N9 Th2 N7 107.65(7) . . ?
N10 Th2 N7 158.39(7) . . ?
N11 Th2 N7 86.21(7) . . ?
N12 Th2 C45 119.13(8) . . ?
N8 Th2 C45 111.43(7) . . ?
N9 Th2 C45 27.40(7) . . ?
N10 Th2 C45 26.82(7) . . ?
N11 Th2 C45 79.28(7) . . ?
N7 Th2 C45 133.06(7) . . ?
N12 Th2 C53 27.10(7) . . ?
N8 Th2 C53 139.37(8) . . ?
N9 Th2 C53 110.74(7) . . ?
N10 Th2 C53 90.58(8) . . ?
N11 Th2 C53 26.85(7) . . ?
N7 Th2 C53 86.10(8) . . ?
C45 Th2 C53 98.82(8) . . ?
N12 Th2 C37 109.43(8) . . ?
N8 Th2 C37 26.97(7) . . ?
N9 Th2 C37 95.24(7) . . ?
N10 Th2 C37 147.27(7) . . ?
N11 Th2 C37 109.30(7) . . ?
N7 Th2 C37 27.01(7) . . ?
C45 Th2 C37 122.52(7) . . ?
C53 Th2 C37 113.05(8) . . ?
N12 Th2 P2 85.12(5) . . ?
N8 Th2 P2 90.24(5) . . ?
N9 Th2 P2 120.42(5) . . ?
N10 Th2 P2 82.99(5) . . ?
N11 Th2 P2 131.21(5) . . ?
N7 Th2 P2 118.31(5) . . ?
C45 Th2 P2 104.40(5) . . ?
C53 Th2 P2 108.27(6) . . ?
C37 Th2 P2 108.68(5) . . ?

_refine_diff_density_max         1.986
_refine_diff_density_min         -1.880
_refine_diff_density_rms         0.100

