# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_COMPOUND1
_database_code_depnum_ccdc_archive 'CCDC 1945475'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR Demokritos
Greece
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C99 H77 N13 O21 Th4'
_chemical_formula_weight         2712.89

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'
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'

_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                   13.5738(3)
_cell_length_b                   14.9072(3)
_cell_length_c                   26.8572(5)
_cell_angle_alpha                81.5130(10)
_cell_angle_beta                 76.8260(10)
_cell_angle_gamma                61.5850(10)
_cell_volume                     4649.11(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    65913
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_F_000             2580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    6.458
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            86266
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0491
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.003
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             20248
_reflns_number_gt                16985
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver.3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0130P)²+11.7130P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20248
_refine_ls_number_parameters     1462
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0544
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Th1 Th 0.61220(2) 0.20847(2) 0.18550(2) 0.02116(4) Uani 1 1 d . . . . .
Th2 Th 0.75768(2) 0.11656(2) 0.30043(2) 0.02240(4) Uani 1 1 d . . . . .
Th3 Th 0.51182(2) 0.40334(2) 0.29262(2) 0.02142(4) Uani 1 1 d . . . . .
Th4 Th 0.80250(2) 0.33548(2) 0.20781(2) 0.02166(4) Uani 1 1 d . . . . .
O1 O 0.6721(2) 0.2654(2) 0.24823(11) 0.0219(6) Uani 1 1 d . . . . .
N1 N 0.4132(3) 0.2136(3) 0.18817(14) 0.0251(8) Uani 1 1 d . . . . .
O2 O 0.4502(2) 0.3523(2) 0.22764(11) 0.0243(7) Uani 1 1 d . . . . .
O3 O 0.6408(3) 0.0781(2) 0.14448(12) 0.0305(7) Uani 1 1 d . . . . .
C1 C 0.3404(3) 0.3748(3) 0.22791(16) 0.0240(9) Uani 1 1 d . . . . .
C2 C 0.2514(4) 0.4673(4) 0.2445(2) 0.0343(11) Uani 1 1 d . . . . .
C3 C 0.1385(4) 0.4880(4) 0.2483(2) 0.0397(13) Uani 1 1 d . . . . .
C4 C 0.1161(4) 0.4142(4) 0.2359(2) 0.0390(13) Uani 1 1 d . . . . .
C5 C 0.2032(4) 0.3231(4) 0.2178(2) 0.0344(11) Uani 1 1 d . . . . .
C6 C 0.3171(4) 0.3021(4) 0.21162(17) 0.0259(10) Uani 1 1 d . . . . .
C7 C 0.3938(4) 0.1592(4) 0.16262(18) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.4752(4) 0.0731(3) 0.13158(19) 0.0303(10) Uani 1 1 d . . . . .
C9 C 0.4303(4) 0.0298(4) 0.1050(2) 0.0384(12) Uani 1 1 d . . . . .
C10 C 0.4998(5) -0.0480(5) 0.0725(2) 0.0470(14) Uani 1 1 d . . . . .
C11 C 0.6164(5) -0.0858(5) 0.0655(3) 0.0529(16) Uani 1 1 d . . . . .
C12 C 0.6633(5) -0.0449(4) 0.0911(2) 0.0443(14) Uani 1 1 d . . . . .
C13 C 0.5946(4) 0.0346(4) 0.12334(18) 0.0286(10) Uani 1 1 d . . . . .
N2 N 0.3947(3) 0.1658(3) 0.34319(15) 0.0298(9) Uani 1 1 d . . . . .
O4 O 0.5813(2) 0.1318(2) 0.27267(11) 0.0250(7) Uani 1 1 d . . . . .
O5 O 0.3715(2) 0.3537(2) 0.33658(12) 0.0293(7) Uani 1 1 d . . . . .
C14 C 0.5531(3) 0.0540(3) 0.28551(17) 0.0241(9) Uani 1 1 d . . . . .
C15 C 0.6160(4) -0.0397(4) 0.26228(19) 0.0314(11) Uani 1 1 d . . . . .
H15 H 0.6780 -0.0491 0.2350 0.041 Uiso 1 1 calc R U . . .
C16 C 0.5889(4) -0.1189(4) 0.2787(2) 0.0383(12) Uani 1 1 d . . . . .
C17 C 0.4968(5) -0.1048(4) 0.3180(2) 0.0401(13) Uani 1 1 d . . . . .
C18 C 0.4316(4) -0.0129(4) 0.3405(2) 0.0353(11) Uani 1 1 d . . . . .
C19 C 0.4588(4) 0.0667(4) 0.32389(18) 0.0286(10) Uani 1 1 d . . . . .
C20 C 0.2987(4) 0.2024(4) 0.37486(18) 0.0322(11) Uani 1 1 d . . . . .
C21 C 0.2365(4) 0.3056(4) 0.38953(17) 0.0285(10) Uani 1 1 d . . . . .
C22 C 0.1317(4) 0.3343(4) 0.42357(19) 0.0381(12) Uani 1 1 d . . . . .
C23 C 0.0675(4) 0.4321(4) 0.4388(2) 0.0365(12) Uani 1 1 d . . . . .
C24 C 0.1054(4) 0.5043(4) 0.4199(2) 0.0372(12) Uani 1 1 d . . . . .
C25 C 0.2060(4) 0.4788(4) 0.3850(2) 0.0357(12) Uani 1 1 d . . . . .
C26 C 0.2749(4) 0.3788(4) 0.36938(17) 0.0284(10) Uani 1 1 d . . . . .
N3 N 0.8721(3) -0.0787(3) 0.28043(14) 0.0286(9) Uani 1 1 d . . . . .
O6 O 0.6982(3) 0.0232(3) 0.36037(12) 0.0345(8) Uani 1 1 d . . . . .
O7 O 0.7881(2) 0.0716(2) 0.21179(11) 0.0258(7) Uani 1 1 d . . . . .
C27 C 0.7306(4) -0.0668(4) 0.38595(19) 0.0348(11) Uani 1 1 d . . . . .
C28 C 0.6709(5) -0.0761(5) 0.4344(2) 0.0459(14) Uani 1 1 d . . . . .
H28 H 0.6050 -0.0182 0.4489 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7069(7) -0.1689(5) 0.4615(2) 0.0583(18) Uani 1 1 d . . . . .
C30 C 0.8022(7) -0.2546(5) 0.4409(3) 0.067(2) Uani 1 1 d . . . . .
C31 C 0.8588(6) -0.2473(5) 0.3928(3) 0.0577(17) Uani 1 1 d . . . . .
C32 C 0.8240(5) -0.1541(4) 0.3638(2) 0.0400(12) Uani 1 1 d . . . . .
C33 C 0.8839(5) -0.1563(4) 0.3116(2) 0.0395(12) Uani 1 1 d . . . . .
C34 C 0.9305(4) -0.0953(4) 0.22847(19) 0.0310(11) Uani 1 1 d . . . . .
C35 C 1.0317(4) -0.1818(4) 0.2114(2) 0.0405(13) Uani 1 1 d . . . . .
C36 C 1.0786(5) -0.1889(5) 0.1603(3) 0.0516(16) Uani 1 1 d . . . . .
C37 C 1.0272(5) -0.1106(5) 0.1256(2) 0.0545(16) Uani 1 1 d . . . . .
H37 H 1.0601 -0.1169 0.0903 0.071 Uiso 1 1 calc R U . . .
C38 C 0.9291(4) -0.0239(4) 0.1416(2) 0.0395(12) Uani 1 1 d . . . . .
C39 C 0.8804(4) -0.0141(3) 0.19378(18) 0.0269(10) Uani 1 1 d . . . . .
N4 N 0.4600(3) 0.4579(3) 0.38648(14) 0.0289(9) Uani 1 1 d . . . . .
O8 O 0.6066(2) 0.2644(2) 0.35226(11) 0.0271(7) Uani 1 1 d . . . . .
O9 O 0.3902(3) 0.5692(2) 0.29715(12) 0.0301(7) Uani 1 1 d . . . . .
C40 C 0.5704(4) 0.2759(4) 0.40400(17) 0.0276(10) Uani 1 1 d . . . . .
C41 C 0.6089(4) 0.1929(4) 0.43862(19) 0.0369(12) Uani 1 1 d . . . . .
C42 C 0.5683(5) 0.2037(5) 0.4907(2) 0.0465(14) Uani 1 1 d . . . . .
C43 C 0.4878(5) 0.2979(5) 0.5090(2) 0.0558(16) Uani 1 1 d . . . . .
H43 H 0.4589 0.3051 0.5446 0.073 Uiso 1 1 calc R U . . .
C44 C 0.4492(5) 0.3820(4) 0.4754(2) 0.0449(14) Uani 1 1 d . . . . .
C45 C 0.4944(4) 0.3724(4) 0.42312(18) 0.0323(11) Uani 1 1 d . . . . .
C46 C 0.4138(4) 0.5486(4) 0.4029(2) 0.0330(11) Uani 1 1 d . . . . .
C47 C 0.3563(4) 0.6448(4) 0.37521(18) 0.0304(10) Uani 1 1 d . . . . .
C48 C 0.3062(5) 0.7355(4) 0.4024(2) 0.0394(12) Uani 1 1 d . . . . .
C49 C 0.2404(5) 0.8281(4) 0.3810(2) 0.0447(13) Uani 1 1 d . . . . .
H49 H 0.2081 0.8883 0.3995 0.058 Uiso 1 1 calc R U . . .
C50 C 0.2213(5) 0.8332(4) 0.3323(2) 0.0467(14) Uani 1 1 d . . . . .
C51 C 0.2725(4) 0.7478(4) 0.3035(2) 0.0395(12) Uani 1 1 d . . . . .
C52 C 0.3399(4) 0.6527(4) 0.32457(19) 0.0298(10) Uani 1 1 d . . . . .
N5 N 0.8979(3) 0.3257(3) 0.28934(15) 0.0301(9) Uani 1 1 d . . . . .
O10 O 0.9019(2) 0.1633(2) 0.24963(11) 0.0256(7) Uani 1 1 d . . . . .
O11 O 0.6754(2) 0.4242(2) 0.29180(11) 0.0268(7) Uani 1 1 d . . . . .
C53 C 1.0170(3) 0.1188(4) 0.24862(17) 0.0276(10) Uani 1 1 d . . . . .
C54 C 1.0910(4) 0.0328(4) 0.22094(19) 0.0337(11) Uani 1 1 d . . . . .
H54 H 1.0618 0.0040 0.2024 0.044 Uiso 1 1 calc R U . . .
C55 C 1.2065(4) -0.0112(5) 0.2200(2) 0.0446(14) Uani 1 1 d . . . . .
C56 C 1.2516(4) 0.0264(4) 0.2482(2) 0.0443(14) Uani 1 1 d . . . . .
C57 C 1.1805(4) 0.1095(4) 0.2761(2) 0.0407(13) Uani 1 1 d . . . . .
C58 C 1.0612(4) 0.1610(4) 0.27621(19) 0.0337(11) Uani 1 1 d . . . . .
C59 C 0.9916(4) 0.2548(4) 0.3020(2) 0.0354(12) Uani 1 1 d . . . . .
C60 C 0.8355(4) 0.4172(4) 0.31663(18) 0.0335(11) Uani 1 1 d . . . . .
C61 C 0.8827(5) 0.4585(5) 0.3412(2) 0.0408(13) Uani 1 1 d . . . . .
C62 C 0.8151(5) 0.5513(5) 0.3638(2) 0.0484(15) Uani 1 1 d . . . . .
C63 C 0.7014(5) 0.6045(5) 0.3603(2) 0.0439(14) Uani 1 1 d . . . . .
C64 C 0.6525(4) 0.5633(4) 0.33656(19) 0.0349(11) Uani 1 1 d . . . . .
C65 C 0.7185(4) 0.4680(4) 0.31511(17) 0.0287(10) Uani 1 1 d . . . . .
N6 N 0.4774(3) 0.5149(3) 0.12351(14) 0.0304(9) Uani 1 1 d . . . . .
H6N H 0.5084 0.4526 0.1373 0.040 Uiso 1 1 calc R U . . .
O12 O 0.5916(2) 0.4576(2) 0.20357(11) 0.0240(6) Uani 1 1 d . . . . .
O13 O 0.5348(2) 0.3173(2) 0.11747(11) 0.0285(7) Uani 1 1 d . . . . .
C66 C 0.5448(4) 0.5574(3) 0.18720(16) 0.0253(9) Uani 1 1 d . . . . .
C67 C 0.5546(4) 0.6312(4) 0.20962(19) 0.0334(11) Uani 1 1 d . . . . .
H67 H 0.5951 0.6113 0.2372 0.043 Uiso 1 1 calc R U . . .
C68 C 0.5069(5) 0.7320(4) 0.1925(2) 0.0395(12) Uani 1 1 d . . . . .
C69 C 0.4473(5) 0.7631(4) 0.1524(2) 0.0418(13) Uani 1 1 d . . . . .
C70 C 0.4349(4) 0.6933(4) 0.1298(2) 0.0379(12) Uani 1 1 d . . . . .
C71 C 0.4840(4) 0.5911(4) 0.14678(17) 0.0302(10) Uani 1 1 d . . . . .
C72 C 0.4304(4) 0.5271(4) 0.08383(19) 0.0337(11) Uani 1 1 d . . . . .
C73 C 0.4318(4) 0.4482(4) 0.05987(18) 0.0311(11) Uani 1 1 d . . . . .
C74 C 0.3822(4) 0.4734(4) 0.0153(2) 0.0365(12) Uani 1 1 d . . . . .
C75 C 0.3852(4) 0.4024(4) -0.0113(2) 0.0400(13) Uani 1 1 d . . . . .
C76 C 0.4420(5) 0.3002(5) 0.0043(2) 0.0414(13) Uani 1 1 d . . . . .
C77 C 0.4934(5) 0.2703(4) 0.0470(2) 0.0380(12) Uani 1 1 d . . . . .
C78 C 0.4882(4) 0.3437(4) 0.07630(17) 0.0287(10) Uani 1 1 d . . . . .
N7 N 0.8247(3) 0.4135(3) 0.11269(14) 0.0264(8) Uani 1 1 d . . . . .
O14 O 0.8050(3) 0.4830(2) 0.20732(12) 0.0300(7) Uani 1 1 d . . . . .
O15 O 0.7463(2) 0.2735(2) 0.14367(11) 0.0242(7) Uani 1 1 d . . . . .
C79 C 0.8297(4) 0.5543(4) 0.18134(19) 0.0301(11) Uani 1 1 d . . . . .
C80 C 0.8389(4) 0.6245(4) 0.2077(2) 0.0370(12) Uani 1 1 d . . . . .
C81 C 0.8642(5) 0.6995(4) 0.1810(3) 0.0459(14) Uani 1 1 d . . . . .
C82 C 0.8801(5) 0.7072(4) 0.1279(3) 0.0512(15) Uani 1 1 d . . . . .
H82 H 0.8987 0.7584 0.1097 0.067 Uiso 1 1 calc R U . . .
C83 C 0.8691(5) 0.6421(4) 0.1019(2) 0.0462(14) Uani 1 1 d . . . . .
C84 C 0.8446(4) 0.5630(4) 0.12810(19) 0.0342(11) Uani 1 1 d . . . . .
C85 C 0.8378(4) 0.4944(4) 0.09716(19) 0.0331(11) Uani 1 1 d . . . . .
C86 C 0.8278(4) 0.3532(4) 0.07456(17) 0.0276(10) Uani 1 1 d . . . . .
C87 C 0.8750(4) 0.3566(4) 0.02302(19) 0.0358(12) Uani 1 1 d . . . . .
C88 C 0.8729(5) 0.2971(4) -0.01133(19) 0.0405(13) Uani 1 1 d . . . . .
C89 C 0.8230(4) 0.2332(4) 0.00590(19) 0.0384(12) Uani 1 1 d . . . . .
C90 C 0.7798(4) 0.2256(4) 0.05743(18) 0.0313(11) Uani 1 1 d . . . . .
C91 C 0.7828(3) 0.2835(4) 0.09263(17) 0.0258(10) Uani 1 1 d . . . . .
N8 N 0.9207(4) 0.0853(4) 0.36965(16) 0.0383(10) Uani 1 1 d . . . . .
O16 O 0.8320(3) 0.1691(3) 0.36532(13) 0.0370(8) Uani 1 1 d . . . . .
O17 O 0.9870(3) 0.0760(3) 0.39569(16) 0.0601(12) Uani 1 1 d . . . . .
O18 O 0.9356(3) 0.0127(3) 0.34435(13) 0.0381(8) Uani 1 1 d . . . . .
N9 N 1.0469(3) 0.2352(3) 0.14881(15) 0.0322(9) Uani 1 1 d . . . . .
O19 O 0.9759(2) 0.2064(2) 0.14363(12) 0.0312(7) Uani 1 1 d . . . . .
O20 O 1.0092(3) 0.3071(3) 0.17914(13) 0.0343(8) Uani 1 1 d . . . . .
O21 O 1.1449(3) 0.1969(3) 0.12579(15) 0.0487(10) Uani 1 1 d . . . . .
N10 N 0.8723(6) 0.3560(6) 0.4994(3) 0.098(2) Uani 1 1 d . . . . .
C92 C 0.8159(6) 0.3550(5) 0.4748(2) 0.0535(16) Uani 1 1 d . . . . .
C93 C 0.7408(6) 0.3560(6) 0.4450(2) 0.0687(19) Uani 1 1 d . . . . .
H93A H 0.6710 0.3605 0.4677 0.089 Uiso 1 1 calc R U . . .
H93B H 0.7781 0.2931 0.4263 0.089 Uiso 1 1 calc R U . . .
H93C H 0.7217 0.4150 0.4206 0.089 Uiso 1 1 calc R U . . .
N11 N 1.2754(6) -0.0869(6) 0.0531(3) 0.091(2) Uani 1 1 d . . . . .
C94 C 1.2076(6) -0.0086(7) 0.0437(3) 0.0665(19) Uani 1 1 d . . . . .
C95 C 1.1199(6) 0.0909(6) 0.0325(3) 0.080(2) Uani 1 1 d . . . . .
H95A H 1.0568 0.1118 0.0618 0.104 Uiso 1 1 calc R U . . .
H95B H 1.0922 0.0888 0.0022 0.104 Uiso 1 1 calc R U . . .
H95C H 1.1507 0.1399 0.0258 0.104 Uiso 1 1 calc R U . . .
N12 N 0.1175(8) 0.3754(9) 0.0262(3) 0.144(4) Uani 1 1 d . . . . .
C96 C 0.1339(6) 0.4022(7) 0.0586(3) 0.083(3) Uani 1 1 d . . . . .
C97 C 0.1557(6) 0.4342(6) 0.0999(3) 0.079(2) Uani 1 1 d . . . . .
H97A H 0.1010 0.4342 0.1308 0.103 Uiso 1 1 calc R U . . .
H97B H 0.1481 0.5033 0.0920 0.103 Uiso 1 1 calc R U . . .
H97C H 0.2332 0.3873 0.1055 0.103 Uiso 1 1 calc R U . . .
N13 N 0.2077(6) 0.0438(5) 0.4528(2) 0.0779(18) Uani 1 1 d . . . . .
C98 C 0.1370(6) 0.0704(5) 0.4865(3) 0.0574(17) Uani 1 1 d . . . . .
C99 C 0.0464(7) 0.1086(7) 0.5311(3) 0.094(3) Uani 1 1 d . . . . .
H99A H 0.0799 0.0902 0.5621 0.122 Uiso 1 1 calc R U . . .
H99B H -0.0048 0.0781 0.5339 0.122 Uiso 1 1 calc R U . . .
H99C H 0.0033 0.1830 0.5273 0.122 Uiso 1 1 calc R U . . .
H2N H 0.418(4) 0.208(4) 0.3322(18) 0.032(14) Uiso 1 1 d . . . . .
H2 H 0.271(4) 0.514(3) 0.2519(16) 0.020(11) Uiso 1 1 d . . . . .
H3 H 0.080(4) 0.547(4) 0.2624(19) 0.039(14) Uiso 1 1 d . . . . .
H4 H 0.046(4) 0.422(4) 0.2418(18) 0.038(14) Uiso 1 1 d . . . . .
H5 H 0.182(4) 0.279(4) 0.2087(19) 0.043(15) Uiso 1 1 d . . . . .
H7 H 0.316(4) 0.179(4) 0.1603(17) 0.033(13) Uiso 1 1 d . . . . .
H9 H 0.345(5) 0.057(4) 0.111(2) 0.054(16) Uiso 1 1 d . . . . .
H10 H 0.466(5) -0.071(5) 0.053(2) 0.07(2) Uiso 1 1 d . . . . .
H11 H 0.668(5) -0.135(5) 0.043(2) 0.07(2) Uiso 1 1 d . . . . .
H12 H 0.742(5) -0.073(4) 0.0876(19) 0.046(15) Uiso 1 1 d . . . . .
H16 H 0.634(4) -0.186(3) 0.2620(16) 0.022(11) Uiso 1 1 d . . . . .
H17 H 0.479(4) -0.158(4) 0.3265(19) 0.040(14) Uiso 1 1 d . . . . .
H18 H 0.370(4) -0.004(4) 0.3671(19) 0.037(14) Uiso 1 1 d . . . . .
H20 H 0.272(4) 0.156(4) 0.3871(17) 0.030(13) Uiso 1 1 d . . . . .
H22 H 0.102(4) 0.288(4) 0.4349(18) 0.032(13) Uiso 1 1 d . . . . .
H23 H -0.004(4) 0.452(4) 0.4609(18) 0.033(13) Uiso 1 1 d . . . . .
H24 H 0.066(4) 0.568(4) 0.4306(18) 0.032(14) Uiso 1 1 d . . . . .
H25 H 0.231(4) 0.523(4) 0.3725(17) 0.027(13) Uiso 1 1 d . . . . .
H29 H 0.666(4) -0.170(3) 0.4908(18) 0.023(12) Uiso 1 1 d . . . . .
H30 H 0.812(6) -0.314(5) 0.460(3) 0.09(2) Uiso 1 1 d . . . . .
H31 H 0.929(4) -0.310(4) 0.3782(19) 0.040(14) Uiso 1 1 d . . . . .
H33 H 0.948(5) -0.226(4) 0.301(2) 0.053(16) Uiso 1 1 d . . . . .
H35 H 1.062(4) -0.231(4) 0.2339(17) 0.024(12) Uiso 1 1 d . . . . .
H36 H 1.143(4) -0.249(4) 0.1496(17) 0.026(12) Uiso 1 1 d . . . . .
H38 H 0.897(4) 0.035(4) 0.118(2) 0.048(16) Uiso 1 1 d . . . . .
H41 H 0.662(5) 0.121(4) 0.429(2) 0.052(16) Uiso 1 1 d . . . . .
H42 H 0.591(4) 0.146(4) 0.5124(17) 0.026(12) Uiso 1 1 d . . . . .
H44 H 0.397(5) 0.447(4) 0.488(2) 0.059(18) Uiso 1 1 d . . . . .
H46 H 0.416(4) 0.555(4) 0.435(2) 0.044(15) Uiso 1 1 d . . . . .
H48 H 0.317(4) 0.727(4) 0.4372(19) 0.037(14) Uiso 1 1 d . . . . .
H50 H 0.177(5) 0.894(4) 0.318(2) 0.050(16) Uiso 1 1 d . . . . .
H51 H 0.265(4) 0.749(4) 0.2700(19) 0.030(13) Uiso 1 1 d . . . . .
H55 H 1.255(5) -0.064(4) 0.204(2) 0.053(18) Uiso 1 1 d . . . . .
H56 H 1.328(5) -0.003(4) 0.2452(19) 0.046(15) Uiso 1 1 d . . . . .
H57 H 1.194(4) 0.145(4) 0.299(2) 0.044(15) Uiso 1 1 d . . . . .
H59 H 1.017(4) 0.259(3) 0.3333(16) 0.022(11) Uiso 1 1 d . . . . .
H61 H 0.968(5) 0.419(4) 0.341(2) 0.052(16) Uiso 1 1 d . . . . .
H62 H 0.841(5) 0.582(4) 0.380(2) 0.055(17) Uiso 1 1 d . . . . .
H63 H 0.657(4) 0.669(4) 0.3745(19) 0.039(14) Uiso 1 1 d . . . . .
H64 H 0.570(4) 0.602(4) 0.3340(18) 0.041(14) Uiso 1 1 d . . . . .
H68 H 0.514(4) 0.780(4) 0.2049(19) 0.040(15) Uiso 1 1 d . . . . .
H69 H 0.414(4) 0.832(4) 0.1404(18) 0.036(14) Uiso 1 1 d . . . . .
H70 H 0.393(4) 0.711(4) 0.1045(19) 0.041(15) Uiso 1 1 d . . . . .
H72 H 0.390(4) 0.598(4) 0.0679(19) 0.044(15) Uiso 1 1 d . . . . .
H74 H 0.344(4) 0.545(4) 0.0071(18) 0.032(13) Uiso 1 1 d . . . . .
H75 H 0.348(4) 0.420(3) -0.0424(17) 0.029(12) Uiso 1 1 d . . . . .
H76 H 0.535(4) 0.202(4) 0.0562(19) 0.041(15) Uiso 1 1 d . . . . .
H77 H 0.446(4) 0.250(4) -0.0120(18) 0.030(13) Uiso 1 1 d . . . . .
H80 H 0.823(4) 0.620(4) 0.244(2) 0.038(14) Uiso 1 1 d . . . . .
H81 H 0.867(5) 0.745(4) 0.201(2) 0.054(17) Uiso 1 1 d . . . . .
H83 H 0.877(4) 0.648(4) 0.067(2) 0.044(16) Uiso 1 1 d . . . . .
H85 H 0.845(3) 0.513(3) 0.0574(17) 0.023(11) Uiso 1 1 d . . . . .
H87 H 0.916(4) 0.394(4) 0.0121(18) 0.032(13) Uiso 1 1 d . . . . .
H88 H 0.913(4) 0.293(4) -0.047(2) 0.042(14) Uiso 1 1 d . . . . .
H89 H 0.812(4) 0.199(4) -0.0144(19) 0.039(15) Uiso 1 1 d . . . . .
H90 H 0.750(4) 0.180(3) 0.0678(17) 0.027(12) 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
Th1 O3 2.205(3) . ?
Th1 O13 2.335(3) . ?
Th1 O2 2.410(3) . ?
Th1 O1 2.434(3) . ?
Th1 O15 2.437(3) . ?
Th1 O7 2.463(3) . ?
Th1 O4 2.486(3) . ?
Th1 N1 2.650(3) . ?
Th1 Th2 3.7762(2) . ?
Th1 Th3 3.9351(2) . ?
Th1 Th4 4.0385(2) . ?
Th2 O6 2.235(3) . ?
Th2 O1 2.369(3) . ?
Th2 O10 2.445(3) . ?
Th2 O7 2.459(3) . ?
Th2 O8 2.511(3) . ?
Th2 O4 2.566(3) . ?
Th2 O16 2.573(3) . ?
Th2 O18 2.612(3) . ?
Th2 N3 2.636(4) . ?
Th2 N8 3.034(4) . ?
Th2 Th3 3.9918(2) . ?
Th3 O9 2.228(3) . ?
Th3 O5 2.372(3) . ?
Th3 O11 2.379(3) . ?
Th3 O1 2.380(3) . ?
Th3 O8 2.436(3) . ?
Th3 O2 2.447(3) . ?
Th3 O12 2.574(3) . ?
Th3 N4 2.601(4) . ?
Th3 Th4 3.8163(2) . ?
Th4 O14 2.213(3) . ?
Th4 O1 2.440(3) . ?
Th4 O15 2.479(3) . ?
Th4 O10 2.493(3) . ?
Th4 O20 2.574(3) . ?
Th4 O12 2.579(3) . ?
Th4 O11 2.598(3) . ?
Th4 O19 2.652(3) . ?
Th4 N7 2.660(4) . ?
Th4 N5 2.741(4) . ?
N1 C7 1.284(6) . ?
N1 C6 1.440(6) . ?
O2 C1 1.362(5) . ?
O3 C13 1.339(5) . ?
C1 C2 1.382(6) . ?
C1 C6 1.411(6) . ?
C2 C3 1.393(6) . ?
C2 H2 0.91(4) . ?
C3 C4 1.374(7) . ?
C3 H3 0.92(5) . ?
C4 C5 1.372(7) . ?
C4 H4 0.88(5) . ?
C5 C6 1.398(6) . ?
C5 H5 0.92(5) . ?
C7 C8 1.451(6) . ?
C7 H7 0.96(5) . ?
C8 C13 1.412(6) . ?
C8 C9 1.416(6) . ?
C9 C10 1.371(7) . ?
C9 H9 1.01(5) . ?
C10 C11 1.380(8) . ?
C10 H10 0.96(6) . ?
C11 C12 1.395(7) . ?
C11 H11 0.91(6) . ?
C12 C13 1.381(7) . ?
C12 H12 0.93(5) . ?
N2 C20 1.294(6) . ?
N2 C19 1.416(6) . ?
N2 H2N 0.82(5) . ?
O4 C14 1.362(5) . ?
O5 C26 1.319(5) . ?
C14 C15 1.396(6) . ?
C14 C19 1.401(6) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(7) . ?
C16 H16 1.00(4) . ?
C17 C18 1.369(7) . ?
C17 H17 0.91(5) . ?
C18 C19 1.389(6) . ?
C18 H18 0.94(5) . ?
C20 C21 1.423(7) . ?
C20 H20 0.92(5) . ?
C21 C22 1.409(6) . ?
C21 C26 1.413(6) . ?
C22 C23 1.362(7) . ?
C22 H22 0.94(5) . ?
C23 C24 1.389(7) . ?
C23 H23 0.94(5) . ?
C24 C25 1.384(7) . ?
C24 H24 0.90(5) . ?
C25 C26 1.397(7) . ?
C25 H25 0.88(4) . ?
N3 C33 1.291(6) . ?
N3 C34 1.431(6) . ?
O6 C27 1.331(5) . ?
O7 C39 1.348(5) . ?
C27 C28 1.393(7) . ?
C27 C32 1.403(7) . ?
C28 C29 1.379(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(10) . ?
C29 H29 0.86(4) . ?
C30 C31 1.361(9) . ?
C30 H30 0.93(7) . ?
C31 C32 1.409(7) . ?
C31 H31 1.01(5) . ?
C32 C33 1.447(7) . ?
C33 H33 1.01(6) . ?
C34 C35 1.401(7) . ?
C34 C39 1.403(6) . ?
C35 C36 1.371(8) . ?
C35 H35 0.88(4) . ?
C36 C37 1.384(9) . ?
C36 H36 0.93(5) . ?
C37 C38 1.376(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.403(7) . ?
C38 H38 0.98(5) . ?
N4 C46 1.288(6) . ?
N4 C45 1.443(6) . ?
O8 C40 1.372(5) . ?
O9 C52 1.339(5) . ?
C40 C41 1.391(6) . ?
C40 C45 1.400(6) . ?
C41 C42 1.385(7) . ?
C41 H41 1.00(6) . ?
C42 C43 1.381(8) . ?
C42 H42 0.92(4) . ?
C43 C44 1.383(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.397(7) . ?
C44 H44 0.94(6) . ?
C46 C47 1.451(7) . ?
C46 H46 0.90(5) . ?
C47 C52 1.407(7) . ?
C47 C48 1.419(7) . ?
C48 C49 1.364(7) . ?
C48 H48 0.96(5) . ?
C49 C50 1.374(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.381(8) . ?
C50 H50 0.91(5) . ?
C51 C52 1.391(7) . ?
C51 H51 0.92(5) . ?
N5 C59 1.289(6) . ?
N5 C60 1.424(6) . ?
O10 C53 1.372(5) . ?
O11 C65 1.347(5) . ?
C53 C54 1.386(6) . ?
C53 C58 1.415(6) . ?
C54 C55 1.377(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(8) . ?
C55 H55 0.85(6) . ?
C56 C57 1.355(8) . ?
C56 H56 0.91(5) . ?
C57 C58 1.424(6) . ?
C57 H57 0.97(5) . ?
C58 C59 1.435(7) . ?
C59 H59 1.00(4) . ?
C60 C61 1.384(7) . ?
C60 C65 1.404(6) . ?
C61 C62 1.382(8) . ?
C61 H61 1.02(5) . ?
C62 C63 1.378(8) . ?
C62 H62 0.89(6) . ?
C63 C64 1.386(7) . ?
C63 H63 0.95(5) . ?
C64 C65 1.396(7) . ?
C64 H64 1.00(5) . ?
N6 C72 1.311(6) . ?
N6 C71 1.421(6) . ?
N6 H6N 0.8800 . ?
O12 C66 1.359(5) . ?
O13 C78 1.316(5) . ?
C66 C71 1.402(6) . ?
C66 C67 1.402(6) . ?
C67 C68 1.376(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(7) . ?
C68 H68 0.88(5) . ?
C69 C70 1.371(7) . ?
C69 H69 0.95(5) . ?
C70 C71 1.393(7) . ?
C70 H70 0.92(5) . ?
C72 C73 1.412(7) . ?
C72 H72 1.01(5) . ?
C73 C74 1.422(6) . ?
C73 C78 1.423(7) . ?
C74 C75 1.341(7) . ?
C74 H74 0.95(5) . ?
C75 C76 1.390(8) . ?
C75 H75 1.01(4) . ?
C76 C77 1.387(7) . ?
C76 H77 0.89(5) . ?
C77 C78 1.404(7) . ?
C77 H76 0.93(5) . ?
N7 C85 1.297(6) . ?
N7 C86 1.440(6) . ?
O14 C79 1.321(5) . ?
O15 C91 1.359(5) . ?
C79 C84 1.393(7) . ?
C79 C80 1.413(7) . ?
C80 C81 1.378(7) . ?
C80 H80 0.94(5) . ?
C81 C82 1.389(8) . ?
C81 H81 0.94(6) . ?
C82 C83 1.356(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.420(7) . ?
C83 H83 0.92(5) . ?
C84 C85 1.456(7) . ?
C85 H85 1.06(4) . ?
C86 C87 1.391(6) . ?
C86 C91 1.417(6) . ?
C87 C88 1.385(7) . ?
C87 H87 0.93(5) . ?
C88 C89 1.385(7) . ?
C88 H88 0.99(5) . ?
C89 C90 1.385(7) . ?
C89 H89 0.87(5) . ?
C90 C91 1.391(6) . ?
C90 H90 0.92(4) . ?
N8 O17 1.208(5) . ?
N8 O16 1.270(5) . ?
N8 O18 1.272(5) . ?
N9 O21 1.219(5) . ?
N9 O19 1.268(5) . ?
N9 O20 1.272(5) . ?
N10 C92 1.125(8) . ?
C92 C93 1.427(9) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
N11 C94 1.128(9) . ?
C94 C95 1.434(10) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
N12 C96 1.115(10) . ?
C96 C97 1.408(11) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
N13 C98 1.115(8) . ?
C98 C99 1.462(10) . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 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
O3 Th1 O13 89.03(11) . . ?
O3 Th1 O2 136.56(10) . . ?
O13 Th1 O2 76.76(10) . . ?
O3 Th1 O1 146.27(10) . . ?
O13 Th1 O1 120.91(10) . . ?
O2 Th1 O1 70.89(9) . . ?
O3 Th1 O15 109.98(11) . . ?
O13 Th1 O15 73.51(10) . . ?
O2 Th1 O15 104.94(10) . . ?
O1 Th1 O15 69.16(9) . . ?
O3 Th1 O7 78.09(10) . . ?
O13 Th1 O7 144.60(10) . . ?
O2 Th1 O7 133.82(10) . . ?
O1 Th1 O7 68.46(10) . . ?
O15 Th1 O7 80.13(10) . . ?
O3 Th1 O4 95.42(11) . . ?
O13 Th1 O4 148.71(10) . . ?
O2 Th1 O4 78.86(10) . . ?
O1 Th1 O4 67.63(9) . . ?
O15 Th1 O4 132.35(9) . . ?
O7 Th1 O4 66.17(9) . . ?
O3 Th1 N1 71.14(11) . . ?
O13 Th1 N1 72.98(10) . . ?
O2 Th1 N1 65.47(10) . . ?
O1 Th1 N1 129.09(10) . . ?
O15 Th1 N1 146.45(10) . . ?
O7 Th1 N1 130.66(10) . . ?
O4 Th1 N1 79.21(10) . . ?
O3 Th1 Th2 110.66(8) . . ?
O13 Th1 Th2 158.10(7) . . ?
O2 Th1 Th2 93.96(7) . . ?
O1 Th1 Th2 37.55(7) . . ?
O15 Th1 Th2 90.22(7) . . ?
O7 Th1 Th2 39.86(7) . . ?
O4 Th1 Th2 42.45(6) . . ?
N1 Th1 Th2 121.52(8) . . ?
O3 Th1 Th3 161.94(8) . . ?
O13 Th1 Th3 101.51(8) . . ?
O2 Th1 Th3 36.21(6) . . ?
O1 Th1 Th3 34.72(7) . . ?
O15 Th1 Th3 87.23(7) . . ?
O7 Th1 Th3 100.36(7) . . ?
O4 Th1 Th3 68.01(7) . . ?
N1 Th1 Th3 97.74(8) . . ?
Th2 Th1 Th3 62.309(4) . . ?
O3 Th1 Th4 136.44(8) . . ?
O13 Th1 Th4 97.78(7) . . ?
O2 Th1 Th4 86.57(6) . . ?
O1 Th1 Th4 34.08(6) . . ?
O15 Th1 Th4 35.10(7) . . ?
O7 Th1 Th4 71.67(7) . . ?
O4 Th1 Th4 100.06(6) . . ?
N1 Th1 Th4 151.76(8) . . ?
Th2 Th1 Th4 61.492(4) . . ?
Th3 Th1 Th4 57.172(4) . . ?
O6 Th2 O1 136.54(10) . . ?
O6 Th2 O10 153.60(10) . . ?
O1 Th2 O10 69.69(9) . . ?
O6 Th2 O7 115.09(11) . . ?
O1 Th2 O7 69.55(10) . . ?
O10 Th2 O7 72.56(9) . . ?
O6 Th2 O8 84.17(11) . . ?
O1 Th2 O8 68.03(9) . . ?
O10 Th2 O8 109.48(10) . . ?
O7 Th2 O8 133.10(9) . . ?
O6 Th2 O4 76.08(10) . . ?
O1 Th2 O4 67.26(9) . . ?
O10 Th2 O4 127.31(9) . . ?
O7 Th2 O4 65.01(9) . . ?
O8 Th2 O4 80.77(9) . . ?
O6 Th2 O16 91.89(11) . . ?
O1 Th2 O16 105.41(10) . . ?
O10 Th2 O16 74.41(10) . . ?
O7 Th2 O16 146.15(10) . . ?
O8 Th2 O16 66.17(10) . . ?
O4 Th2 O16 145.90(10) . . ?
O6 Th2 O18 78.56(11) . . ?
O1 Th2 O18 141.87(10) . . ?
O10 Th2 O18 75.43(10) . . ?
O7 Th2 O18 114.07(10) . . ?
O8 Th2 O18 111.46(10) . . ?
O4 Th2 O18 150.48(10) . . ?
O16 Th2 O18 49.06(11) . . ?
O6 Th2 N3 69.05(12) . . ?
O1 Th2 N3 132.13(11) . . ?
O10 Th2 N3 95.70(11) . . ?
O7 Th2 N3 62.58(11) . . ?
O8 Th2 N3 153.20(11) . . ?
O4 Th2 N3 91.40(10) . . ?
O16 Th2 N3 114.22(11) . . ?
O18 Th2 N3 65.34(11) . . ?
O6 Th2 N8 85.38(11) . . ?
O1 Th2 N8 124.90(11) . . ?
O10 Th2 N8 72.78(10) . . ?
O7 Th2 N8 132.52(11) . . ?
O8 Th2 N8 88.95(11) . . ?
O4 Th2 N8 159.56(10) . . ?
O16 Th2 N8 24.46(11) . . ?
O18 Th2 N8 24.62(11) . . ?
N3 Th2 N8 89.91(12) . . ?
O6 Th2 Th1 115.98(8) . . ?
O1 Th2 Th1 38.77(7) . . ?
O10 Th2 Th1 86.49(7) . . ?
O7 Th2 Th1 39.95(7) . . ?
O8 Th2 Th1 93.27(6) . . ?
O4 Th2 Th1 40.83(6) . . ?
O16 Th2 Th1 144.12(8) . . ?
O18 Th2 Th1 153.00(8) . . ?
N3 Th2 Th1 97.41(8) . . ?
N8 Th2 Th1 158.63(8) . . ?
O6 Th2 Th3 110.68(8) . . ?
O1 Th2 Th3 32.89(7) . . ?
O10 Th2 Th3 91.95(7) . . ?
O7 Th2 Th3 98.96(7) . . ?
O8 Th2 Th3 35.57(7) . . ?
O4 Th2 Th3 66.47(7) . . ?
O16 Th2 Th3 89.29(8) . . ?
O18 Th2 Th3 138.22(8) . . ?
N3 Th2 Th3 156.44(8) . . ?
N8 Th2 Th3 113.64(9) . . ?
Th1 Th2 Th3 60.798(4) . . ?
O9 Th3 O5 93.04(11) . . ?
O9 Th3 O11 95.02(11) . . ?
O5 Th3 O11 149.95(10) . . ?
O9 Th3 O1 150.32(10) . . ?
O5 Th3 O1 111.37(10) . . ?
O11 Th3 O1 72.49(10) . . ?
O9 Th3 O8 136.37(11) . . ?
O5 Th3 O8 74.83(10) . . ?
O11 Th3 O8 79.43(10) . . ?
O1 Th3 O8 69.11(9) . . ?
O9 Th3 O2 101.81(10) . . ?
O5 Th3 O2 73.27(10) . . ?
O11 Th3 O2 132.59(10) . . ?
O1 Th3 O2 71.15(9) . . ?
O8 Th3 O2 113.75(10) . . ?
O9 Th3 O12 83.69(10) . . ?
O5 Th3 O12 142.82(10) . . ?
O11 Th3 O12 67.00(9) . . ?
O1 Th3 O12 66.68(9) . . ?
O8 Th3 O12 130.45(9) . . ?
O2 Th3 O12 71.24(9) . . ?
O9 Th3 N4 70.04(12) . . ?
O5 Th3 N4 72.95(11) . . ?
O11 Th3 N4 82.74(10) . . ?
O1 Th3 N4 132.04(11) . . ?
O8 Th3 N4 66.33(11) . . ?
O2 Th3 N4 144.67(10) . . ?
O12 Th3 N4 137.89(10) . . ?
O9 Th3 Th4 116.08(8) . . ?
O5 Th3 Th4 149.56(7) . . ?
O11 Th3 Th4 42.10(7) . . ?
O1 Th3 Th4 38.20(6) . . ?
O8 Th3 Th4 88.49(7) . . ?
O2 Th3 Th4 91.23(6) . . ?
O12 Th3 Th4 42.27(6) . . ?
N4 Th3 Th4 123.61(8) . . ?
O9 Th3 Th1 132.09(8) . . ?
O5 Th3 Th1 91.63(8) . . ?
O11 Th3 Th1 104.02(7) . . ?
O1 Th3 Th1 35.62(6) . . ?
O8 Th3 Th1 90.68(7) . . ?
O2 Th3 Th1 35.57(7) . . ?
O12 Th3 Th1 65.10(6) . . ?
N4 Th3 Th1 154.74(8) . . ?
Th4 Th3 Th1 62.777(4) . . ?
O9 Th3 Th2 169.84(8) . . ?
O5 Th3 Th2 91.25(7) . . ?
O11 Th3 Th2 76.82(7) . . ?
O1 Th3 Th2 32.71(7) . . ?
O8 Th3 Th2 36.84(7) . . ?
O2 Th3 Th2 88.25(7) . . ?
O12 Th3 Th2 98.37(6) . . ?
N4 Th3 Th2 102.54(8) . . ?
Th4 Th3 Th2 61.610(4) . . ?
Th1 Th3 Th2 56.893(4) . . ?
O14 Th4 O1 135.80(10) . . ?
O14 Th4 O15 128.52(10) . . ?
O1 Th4 O15 68.39(9) . . ?
O14 Th4 O10 134.53(10) . . ?
O1 Th4 O10 67.79(9) . . ?
O15 Th4 O10 94.45(10) . . ?
O14 Th4 O20 71.16(11) . . ?
O1 Th4 O20 148.31(10) . . ?
O15 Th4 O20 110.74(10) . . ?
O10 Th4 O20 80.93(10) . . ?
O14 Th4 O12 80.85(10) . . ?
O1 Th4 O12 65.78(9) . . ?
O15 Th4 O12 71.82(9) . . ?
O10 Th4 O12 133.43(9) . . ?
O20 Th4 O12 145.64(10) . . ?
O14 Th4 O11 71.87(10) . . ?
O1 Th4 O11 67.82(9) . . ?
O15 Th4 O11 126.95(9) . . ?
O10 Th4 O11 95.46(10) . . ?
O20 Th4 O11 122.26(10) . . ?
O12 Th4 O11 63.87(9) . . ?
O14 Th4 O19 112.80(10) . . ?
O1 Th4 O19 111.21(9) . . ?
O15 Th4 O19 65.60(9) . . ?
O10 Th4 O19 68.01(10) . . ?
O20 Th4 O19 48.63(10) . . ?
O12 Th4 O19 134.00(9) . . ?
O11 Th4 O19 161.21(9) . . ?
O14 Th4 N7 69.27(11) . . ?
O1 Th4 N7 127.67(10) . . ?
O15 Th4 N7 63.72(10) . . ?
O10 Th4 N7 134.13(11) . . ?
O20 Th4 N7 71.67(10) . . ?
O12 Th4 N7 80.15(10) . . ?
O11 Th4 N7 130.21(11) . . ?
O19 Th4 N7 66.24(11) . . ?
O14 Th4 N5 73.03(11) . . ?
O1 Th4 N5 100.40(10) . . ?
O15 Th4 N5 157.87(11) . . ?
O10 Th4 N5 63.42(11) . . ?
O20 Th4 N5 68.32(11) . . ?
O12 Th4 N5 122.27(10) . . ?
O11 Th4 N5 59.34(10) . . ?
O19 Th4 N5 103.65(10) . . ?
N7 Th4 N5 131.71(11) . . ?
O14 Th4 Th3 98.74(8) . . ?
O1 Th4 Th3 37.10(7) . . ?
O15 Th4 Th3 89.36(6) . . ?
O10 Th4 Th3 95.41(6) . . ?
O20 Th4 Th3 159.73(7) . . ?
O12 Th4 Th3 42.17(6) . . ?
O11 Th4 Th3 37.86(6) . . ?
O19 Th4 Th3 147.60(7) . . ?
N7 Th4 Th3 122.19(8) . . ?
N5 Th4 Th3 92.14(8) . . ?
O14 Th4 Th2 143.11(8) . . ?
O1 Th4 Th2 33.12(6) . . ?
O15 Th4 Th2 84.54(7) . . ?
O10 Th4 Th2 35.47(6) . . ?
O20 Th4 Th2 116.29(7) . . ?
O12 Th4 Th2 98.05(6) . . ?
O11 Th4 Th2 74.67(7) . . ?
O19 Th4 Th2 94.54(7) . . ?
N7 Th4 Th2 147.30(8) . . ?
N5 Th4 Th2 76.88(8) . . ?
Th3 Th4 Th2 61.353(4) . . ?
Th2 O1 Th3 114.40(11) . . ?
Th2 O1 Th1 103.68(11) . . ?
Th3 O1 Th1 109.67(10) . . ?
Th2 O1 Th4 112.64(11) . . ?
Th3 O1 Th4 104.70(11) . . ?
Th1 O1 Th4 111.93(11) . . ?
C7 N1 C6 117.9(4) . . ?
C7 N1 Th1 126.7(3) . . ?
C6 N1 Th1 113.8(2) . . ?
C1 O2 Th1 123.3(2) . . ?
C1 O2 Th3 124.6(2) . . ?
Th1 O2 Th3 108.22(10) . . ?
C13 O3 Th1 147.1(3) . . ?
O2 C1 C2 120.9(4) . . ?
O2 C1 C6 119.5(4) . . ?
C2 C1 C6 119.6(4) . . ?
C1 C2 C3 121.2(5) . . ?
C1 C2 H2 116(3) . . ?
C3 C2 H2 122(3) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 121(3) . . ?
C2 C3 H3 120(3) . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 118(3) . . ?
C3 C4 H4 121(3) . . ?
C4 C5 C6 121.4(5) . . ?
C4 C5 H5 116(3) . . ?
C6 C5 H5 122(3) . . ?
C5 C6 C1 117.9(4) . . ?
C5 C6 N1 125.2(4) . . ?
C1 C6 N1 116.9(4) . . ?
N1 C7 C8 128.6(4) . . ?
N1 C7 H7 119(3) . . ?
C8 C7 H7 112(3) . . ?
C13 C8 C9 118.1(4) . . ?
C13 C8 C7 124.8(4) . . ?
C9 C8 C7 117.0(4) . . ?
C10 C9 C8 121.6(5) . . ?
C10 C9 H9 120(3) . . ?
C8 C9 H9 118(3) . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 119(4) . . ?
C11 C10 H10 122(4) . . ?
C10 C11 C12 120.2(6) . . ?
C10 C11 H11 125(4) . . ?
C12 C11 H11 115(4) . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119(3) . . ?
C11 C12 H12 120(3) . . ?
O3 C13 C12 120.0(4) . . ?
O3 C13 C8 120.3(4) . . ?
C12 C13 C8 119.5(4) . . ?
C20 N2 C19 128.6(4) . . ?
C20 N2 H2N 114(4) . . ?
C19 N2 H2N 118(4) . . ?
C14 O4 Th1 127.0(3) . . ?
C14 O4 Th2 118.9(2) . . ?
Th1 O4 Th2 96.72(9) . . ?
C26 O5 Th3 146.8(3) . . ?
O4 C14 C15 122.4(4) . . ?
O4 C14 C19 119.5(4) . . ?
C15 C14 C19 118.1(4) . . ?
C16 C15 C14 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120(2) . . ?
C17 C16 H16 120(2) . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 122(3) . . ?
C16 C17 H17 117(3) . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120(3) . . ?
C19 C18 H18 121(3) . . ?
C18 C19 C14 121.3(5) . . ?
C18 C19 N2 123.8(4) . . ?
C14 C19 N2 114.8(4) . . ?
N2 C20 C21 124.6(4) . . ?
N2 C20 H20 114(3) . . ?
C21 C20 H20 121(3) . . ?
C22 C21 C26 120.3(5) . . ?
C22 C21 C20 117.8(4) . . ?
C26 C21 C20 121.8(4) . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 118(3) . . ?
C21 C22 H22 121(3) . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 121(3) . . ?
C24 C23 H23 119(3) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119(3) . . ?
C23 C24 H24 121(3) . . ?
C24 C25 C26 121.1(5) . . ?
C24 C25 H25 122(3) . . ?
C26 C25 H25 116(3) . . ?
O5 C26 C25 121.4(4) . . ?
O5 C26 C21 121.1(4) . . ?
C25 C26 C21 117.5(4) . . ?
C33 N3 C34 119.2(4) . . ?
C33 N3 Th2 128.1(3) . . ?
C34 N3 Th2 112.6(3) . . ?
C27 O6 Th2 144.4(3) . . ?
C39 O7 Th2 119.8(3) . . ?
C39 O7 Th1 139.8(3) . . ?
Th2 O7 Th1 100.19(11) . . ?
O6 C27 C28 120.6(5) . . ?
O6 C27 C32 120.1(5) . . ?
C28 C27 C32 119.2(5) . . ?
C29 C28 C27 120.5(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C30 120.7(6) . . ?
C28 C29 H29 116(3) . . ?
C30 C29 H29 123(3) . . ?
C31 C30 C29 119.4(6) . . ?
C31 C30 H30 127(5) . . ?
C29 C30 H30 113(4) . . ?
C30 C31 C32 121.5(7) . . ?
C30 C31 H31 119(3) . . ?
C32 C31 H31 120(3) . . ?
C27 C32 C31 118.6(5) . . ?
C27 C32 C33 124.2(5) . . ?
C31 C32 C33 117.1(5) . . ?
N3 C33 C32 126.7(5) . . ?
N3 C33 H33 118(3) . . ?
C32 C33 H33 115(3) . . ?
C35 C34 C39 120.1(5) . . ?
C35 C34 N3 125.5(5) . . ?
C39 C34 N3 114.4(4) . . ?
C36 C35 C34 119.7(5) . . ?
C36 C35 H35 122(3) . . ?
C34 C35 H35 118(3) . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 118(3) . . ?
C37 C36 H36 121(3) . . ?
C38 C37 C36 121.0(6) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C39 119.8(5) . . ?
C37 C38 H38 121(3) . . ?
C39 C38 H38 118(3) . . ?
O7 C39 C34 118.9(4) . . ?
O7 C39 C38 122.1(4) . . ?
C34 C39 C38 119.0(4) . . ?
C46 N4 C45 118.3(4) . . ?
C46 N4 Th3 128.5(3) . . ?
C45 N4 Th3 113.2(3) . . ?
C40 O8 Th3 120.0(3) . . ?
C40 O8 Th2 132.3(3) . . ?
Th3 O8 Th2 107.59(11) . . ?
C52 O9 Th3 147.3(3) . . ?
O8 C40 C41 121.1(4) . . ?
O8 C40 C45 120.3(4) . . ?
C41 C40 C45 118.5(4) . . ?
C42 C41 C40 121.1(5) . . ?
C42 C41 H41 114(3) . . ?
C40 C41 H41 124(3) . . ?
C43 C42 C41 119.9(5) . . ?
C43 C42 H42 121(3) . . ?
C41 C42 H42 119(3) . . ?
C42 C43 C44 120.1(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H44 121(3) . . ?
C45 C44 H44 119(4) . . ?
C44 C45 C40 119.9(5) . . ?
C44 C45 N4 122.6(5) . . ?
C40 C45 N4 117.4(4) . . ?
N4 C46 C47 127.7(5) . . ?
N4 C46 H46 118(3) . . ?
C47 C46 H46 114(3) . . ?
C52 C47 C48 118.3(5) . . ?
C52 C47 C46 123.9(4) . . ?
C48 C47 C46 117.5(5) . . ?
C49 C48 C47 121.3(5) . . ?
C49 C48 H48 122(3) . . ?
C47 C48 H48 116(3) . . ?
C48 C49 C50 119.2(5) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C49 C50 C51 121.6(5) . . ?
C49 C50 H50 120(4) . . ?
C51 C50 H50 118(4) . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51 124(3) . . ?
C52 C51 H51 116(3) . . ?
O9 C52 C51 120.8(5) . . ?
O9 C52 C47 119.8(4) . . ?
C51 C52 C47 119.4(5) . . ?
C59 N5 C60 120.0(4) . . ?
C59 N5 Th4 128.3(3) . . ?
C60 N5 Th4 111.5(3) . . ?
C53 O10 Th2 130.3(3) . . ?
C53 O10 Th4 120.5(2) . . ?
Th2 O10 Th4 108.25(10) . . ?
C65 O11 Th3 144.5(3) . . ?
C65 O11 Th4 115.2(3) . . ?
Th3 O11 Th4 100.04(10) . . ?
O10 C53 C54 120.9(4) . . ?
O10 C53 C58 119.8(4) . . ?
C54 C53 C58 119.3(4) . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 H54 119.7 . . ?
C54 C55 C56 121.3(6) . . ?
C54 C55 H55 123(4) . . ?
C56 C55 H55 115(4) . . ?
C57 C56 C55 119.1(5) . . ?
C57 C56 H56 123(3) . . ?
C55 C56 H56 118(3) . . ?
C56 C57 C58 121.8(5) . . ?
C56 C57 H57 132(3) . . ?
C58 C57 H57 107(3) . . ?
C53 C58 C57 117.9(5) . . ?
C53 C58 C59 122.6(4) . . ?
C57 C58 C59 119.5(5) . . ?
N5 C59 C58 124.0(5) . . ?
N5 C59 H59 121(3) . . ?
C58 C59 H59 115(3) . . ?
C61 C60 C65 120.5(5) . . ?
C61 C60 N5 124.9(5) . . ?
C65 C60 N5 114.5(4) . . ?
C62 C61 C60 120.0(5) . . ?
C62 C61 H61 122(3) . . ?
C60 C61 H61 117(3) . . ?
C63 C62 C61 120.0(5) . . ?
C63 C62 H62 116(4) . . ?
C61 C62 H62 124(4) . . ?
C62 C63 C64 120.5(5) . . ?
C62 C63 H63 119(3) . . ?
C64 C63 H63 120(3) . . ?
C63 C64 C65 120.2(5) . . ?
C63 C64 H64 121(3) . . ?
C65 C64 H64 119(3) . . ?
O11 C65 C64 122.7(4) . . ?
O11 C65 C60 118.7(4) . . ?
C64 C65 C60 118.5(4) . . ?
C72 N6 C71 127.3(4) . . ?
C72 N6 H6N 116.4 . . ?
C71 N6 H6N 116.4 . . ?
C66 O12 Th3 120.0(2) . . ?
C66 O12 Th4 128.1(2) . . ?
Th3 O12 Th4 95.56(9) . . ?
C78 O13 Th1 155.5(3) . . ?
O12 C66 C71 121.1(4) . . ?
O12 C66 C67 122.0(4) . . ?
C71 C66 C67 116.9(4) . . ?
C68 C67 C66 121.3(5) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 120.5(5) . . ?
C67 C68 H68 124(3) . . ?
C69 C68 H68 116(3) . . ?
C70 C69 C68 119.9(5) . . ?
C70 C69 H69 119(3) . . ?
C68 C69 H69 121(3) . . ?
C69 C70 C71 119.7(5) . . ?
C69 C70 H70 122(3) . . ?
C71 C70 H70 118(3) . . ?
C70 C71 C66 121.7(4) . . ?
C70 C71 N6 122.1(4) . . ?
C66 C71 N6 116.2(4) . . ?
N6 C72 C73 125.5(5) . . ?
N6 C72 H72 119(3) . . ?
C73 C72 H72 115(3) . . ?
C72 C73 C74 118.6(5) . . ?
C72 C73 C78 122.5(4) . . ?
C74 C73 C78 118.7(5) . . ?
C75 C74 C73 122.3(5) . . ?
C75 C74 H74 123(3) . . ?
C73 C74 H74 114(3) . . ?
C74 C75 C76 118.9(5) . . ?
C74 C75 H75 122(3) . . ?
C76 C75 H75 119(3) . . ?
C77 C76 C75 121.6(5) . . ?
C77 C76 H77 116(3) . . ?
C75 C76 H77 122(3) . . ?
C76 C77 C78 120.4(5) . . ?
C76 C77 H76 122(3) . . ?
C78 C77 H76 118(3) . . ?
O13 C78 C77 121.4(4) . . ?
O13 C78 C73 120.5(4) . . ?
C77 C78 C73 118.0(4) . . ?
C85 N7 C86 117.9(4) . . ?
C85 N7 Th4 128.2(3) . . ?
C86 N7 Th4 113.8(3) . . ?
C79 O14 Th4 148.5(3) . . ?
C91 O15 Th1 127.8(2) . . ?
C91 O15 Th4 121.6(2) . . ?
Th1 O15 Th4 110.48(11) . . ?
O14 C79 C84 121.0(4) . . ?
O14 C79 C80 119.9(5) . . ?
C84 C79 C80 119.1(5) . . ?
C81 C80 C79 120.4(5) . . ?
C81 C80 H80 122(3) . . ?
C79 C80 H80 117(3) . . ?
C80 C81 C82 120.2(5) . . ?
C80 C81 H81 116(3) . . ?
C82 C81 H81 124(3) . . ?
C83 C82 C81 120.4(5) . . ?
C83 C82 H82 119.8 . . ?
C81 C82 H82 119.8 . . ?
C82 C83 C84 120.9(6) . . ?
C82 C83 H83 121(3) . . ?
C84 C83 H83 118(3) . . ?
C79 C84 C83 119.0(5) . . ?
C79 C84 C85 123.6(4) . . ?
C83 C84 C85 117.4(5) . . ?
N7 C85 C84 127.6(5) . . ?
N7 C85 H85 117(2) . . ?
C84 C85 H85 115(2) . . ?
C87 C86 C91 119.4(4) . . ?
C87 C86 N7 124.7(4) . . ?
C91 C86 N7 115.9(4) . . ?
C88 C87 C86 120.9(5) . . ?
C88 C87 H87 119(3) . . ?
C86 C87 H87 120(3) . . ?
C89 C88 C87 119.5(5) . . ?
C89 C88 H88 118(3) . . ?
C87 C88 H88 122(3) . . ?
C88 C89 C90 120.4(5) . . ?
C88 C89 H89 123(3) . . ?
C90 C89 H89 116(3) . . ?
C89 C90 C91 120.9(5) . . ?
C89 C90 H90 118(3) . . ?
C91 C90 H90 121(3) . . ?
O15 C91 C90 121.9(4) . . ?
O15 C91 C86 119.4(4) . . ?
C90 C91 C86 118.7(4) . . ?
O17 N8 O16 121.8(5) . . ?
O17 N8 O18 122.5(4) . . ?
O16 N8 O18 115.7(4) . . ?
O17 N8 Th2 176.9(4) . . ?
O16 N8 Th2 57.0(2) . . ?
O18 N8 Th2 58.8(2) . . ?
N8 O16 Th2 98.5(3) . . ?
N8 O18 Th2 96.6(3) . . ?
O21 N9 O19 121.9(4) . . ?
O21 N9 O20 122.2(4) . . ?
O19 N9 O20 115.9(4) . . ?
N9 O19 Th4 95.9(3) . . ?
N9 O20 Th4 99.6(2) . . ?
N10 C92 C93 177.8(8) . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N11 C94 C95 178.9(10) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N12 C96 C97 178.9(12) . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N13 C98 C99 177.2(8) . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C93 H93B O16 0.98 2.39 3.339(8) 164.0 .
C95 H95A O19 0.98 2.52 3.369(8) 144.4 .
C99 H99C N10 0.98 2.46 3.407(12) 162.8 1_455
N2 H2N O5 0.82(5) 1.97(5) 2.649(5) 140(5) .
N6 H6N O12 0.88 2.34 2.733(5) 107.1 .
N6 H6N O13 0.88 2.01 2.685(5) 133.2 .
C5 H5 O20 0.92(5) 2.47(5) 3.160(6) 132(4) 1_455
C7 H7 O21 0.96(5) 2.58(5) 3.501(6) 160(4) 1_455
C20 H20 N13 0.92(5) 2.54(5) 3.411(8) 158(4) .
C41 H41 O6 1.00(6) 2.33(6) 3.127(6) 136(4) .
C85 H85 N12 1.06(4) 2.69(4) 3.662(9) 153(3) 2_665

_refine_diff_density_max         1.561
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.124



# start Validation Reply Form


_vrf_PLAT910_COMPOUND1           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         28 Note  
  
RESPONSE:  This is probably due to intrument limitations.
;

# end Validation Reply Form






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

data_COMPOUND2
_database_code_depnum_ccdc_archive 'CCDC 1945476'
loop_
_audit_author_name
_audit_author_address
'Vassilis Psycharis'
;Institute of Nanoscience and Nanotechology, NCSR Demokritos
Greece
;
_audit_update_record             
;
2019-08-05 deposited with the CCDC.	2019-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102.80 H86.20 N11.40 O21 Th4'
_chemical_formula_weight         2745.39

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'
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'

_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                   16.3097(3)
_cell_length_b                   26.3838(5)
_cell_length_c                   22.6412(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.0570(10)
_cell_angle_gamma                90
_cell_volume                     9718.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    75050
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             5243
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    6.180
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91224
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.061
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             21120
_reflns_number_gt                18560
_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       'CrystalClear, Rigaku MSC, 2005'
_computing_cell_refinement       'CrystalClear, Rigaku MSC, 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC, 2005'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond ver3.1'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_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)+(0.0256P)²+23.4060P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21120
_refine_ls_number_parameters     1279
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0734
_refine_ls_wR_factor_gt          0.0705
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
Th1 Th 0.25904(2) 0.21588(2) 0.76908(2) 0.02319(4) Uani 1 1 d . . . . .
Th2 Th 0.09456(2) 0.15554(2) 0.64779(2) 0.02229(4) Uani 1 1 d . . . . .
Th3 Th 0.23543(2) 0.27420(2) 0.61423(2) 0.02212(4) Uani 1 1 d . . . . .
Th4 Th 0.04556(2) 0.28252(2) 0.71229(2) 0.02487(4) Uani 1 1 d . . . . .
O O 0.16018(17) 0.23094(10) 0.68503(12) 0.0219(6) Uani 1 1 d . . . . .
O1 O 0.17729(18) 0.13864(11) 0.74316(12) 0.0261(6) Uani 1 1 d . . . . .
O2 O 0.32993(19) 0.21896(11) 0.66687(13) 0.0273(7) Uani 1 1 d . . . . .
N1 N 0.3466(2) 0.13548(14) 0.73167(15) 0.0262(8) Uani 1 1 d . . . . .
C1 C 0.1907(3) 0.09322(17) 0.76988(17) 0.0286(10) Uani 1 1 d . . . . .
C2 C 0.1271(3) 0.07030(19) 0.7982(2) 0.0358(11) Uani 1 1 d . . . . .
H2 H 0.0771 0.0882 0.8020 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1362(3) 0.0216(2) 0.8210(2) 0.0424(12) Uani 1 1 d . . . . .
H3 H 0.0919 0.0061 0.8392 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2086(3) -0.00425(19) 0.8175(2) 0.0418(12) Uani 1 1 d . . . . .
H4 H 0.2140 -0.0375 0.8333 0.050 Uiso 1 1 calc R U . . .
C5 C 0.2732(3) 0.01771(19) 0.7912(2) 0.0388(12) Uani 1 1 d . . . . .
H5 H 0.3232 -0.0004 0.7890 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2655(3) 0.06743(17) 0.76755(19) 0.0316(10) Uani 1 1 d . . . . .
C7 C 0.3358(3) 0.08820(18) 0.7396(2) 0.0331(10) Uani 1 1 d . . . . .
H7 H 0.3757 0.0653 0.7266 0.040 Uiso 1 1 calc R U . . .
C8 C 0.4158(3) 0.15108(17) 0.70063(18) 0.0284(10) Uani 1 1 d . . . . .
C9 C 0.4912(3) 0.12688(18) 0.7041(2) 0.0339(11) Uani 1 1 d . . . . .
H9 H 0.4984 0.0971 0.7275 0.041 Uiso 1 1 calc R U . . .
C10 C 0.5566(3) 0.1450(2) 0.6743(2) 0.0366(11) Uani 1 1 d . . . . .
C11 C 0.6387(3) 0.1186(2) 0.6789(3) 0.0547(16) Uani 1 1 d . . . . .
H11A H 0.6770 0.1368 0.6550 0.071 Uiso 1 1 calc R U . . .
H11B H 0.6605 0.1182 0.7204 0.071 Uiso 1 1 calc R U . . .
H11C H 0.6321 0.0837 0.6645 0.071 Uiso 1 1 calc R U . . .
C12 C 0.5443(3) 0.1888(2) 0.6407(2) 0.0357(11) Uani 1 1 d . . . . .
H12 H 0.5879 0.2017 0.6194 0.043 Uiso 1 1 calc R U . . .
C13 C 0.4692(3) 0.21387(18) 0.63770(19) 0.0311(10) Uani 1 1 d . . . . .
H13 H 0.4626 0.2442 0.6152 0.037 Uiso 1 1 calc R U . . .
C14 C 0.4037(3) 0.19534(17) 0.66716(18) 0.0259(9) Uani 1 1 d . . . . .
O3 O 0.02243(19) 0.12674(12) 0.56739(12) 0.0298(7) Uani 1 1 d . . . . .
O4 O 0.01763(18) 0.19270(11) 0.72693(12) 0.0273(6) Uani 1 1 d . . . . .
N2 N -0.0401(2) 0.10907(14) 0.67595(16) 0.0292(8) Uani 1 1 d . . . . .
C15 C -0.0325(3) 0.09296(17) 0.54583(19) 0.0315(10) Uani 1 1 d . . . . .
C16 C -0.0349(3) 0.0789(2) 0.4862(2) 0.0421(13) Uani 1 1 d . . . . .
H16 H 0.0032 0.0934 0.4612 0.051 Uiso 1 1 calc R U . . .
C17 C -0.0914(4) 0.0445(2) 0.4632(2) 0.0525(16) Uani 1 1 d . . . . .
H17 H -0.0909 0.0348 0.4228 0.063 Uiso 1 1 calc R U . . .
C18 C -0.1498(4) 0.0235(2) 0.4982(2) 0.0598(18) Uani 1 1 d . . . . .
H18 H -0.1894 0.0001 0.4817 0.072 Uiso 1 1 calc R U . . .
C19 C -0.1493(4) 0.0370(2) 0.5568(2) 0.0492(14) Uani 1 1 d . . . . .
H19 H -0.1895 0.0234 0.5807 0.059 Uiso 1 1 calc R U . . .
C20 C -0.0895(3) 0.0709(2) 0.5817(2) 0.0376(11) Uani 1 1 d . . . . .
C21 C -0.0919(3) 0.08177(19) 0.6442(2) 0.0366(11) Uani 1 1 d . . . . .
H21 H -0.1360 0.0674 0.6638 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0533(3) 0.11541(17) 0.73748(19) 0.0292(10) Uani 1 1 d . . . . .
C23 C -0.0860(3) 0.07876(19) 0.7727(2) 0.0353(11) Uani 1 1 d . . . . .
H23 H -0.1070 0.0482 0.7554 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0884(3) 0.0863(2) 0.8330(2) 0.0396(12) Uani 1 1 d . . . . .
C25 C -0.1181(4) 0.0438(3) 0.8721(3) 0.0615(17) Uani 1 1 d . . . . .
H25A H -0.1419 0.0165 0.8470 0.080 Uiso 1 1 calc R U . . .
H25B H -0.1599 0.0571 0.8970 0.080 Uiso 1 1 calc R U . . .
H25C H -0.0716 0.0306 0.8972 0.080 Uiso 1 1 calc R U . . .
C26 C -0.0605(4) 0.1318(2) 0.8566(2) 0.0441(13) Uani 1 1 d . . . . .
H26 H -0.0646 0.1381 0.8976 0.053 Uiso 1 1 calc R U . . .
C27 C -0.0269(3) 0.1685(2) 0.8223(2) 0.0386(12) Uani 1 1 d . . . . .
H27 H -0.0074 0.1993 0.8400 0.046 Uiso 1 1 calc R U . . .
C28 C -0.0212(3) 0.16075(18) 0.76242(18) 0.0293(10) Uani 1 1 d . . . . .
O5 O 0.39004(19) 0.23258(12) 0.78843(13) 0.0311(7) Uani 1 1 d . . . . .
O6 O 0.13629(19) 0.26167(12) 0.79813(12) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.2821(2) 0.28139(14) 0.85996(15) 0.0288(8) Uani 1 1 d . . . . .
C29 C 0.4504(3) 0.24981(17) 0.82491(19) 0.0289(10) Uani 1 1 d . . . . .
C30 C 0.5321(3) 0.2402(2) 0.8137(2) 0.0371(11) Uani 1 1 d . . . . .
H30 H 0.5442 0.2213 0.7797 0.045 Uiso 1 1 calc R U . . .
C31 C 0.5954(3) 0.2580(2) 0.8521(2) 0.0425(12) Uani 1 1 d . . . . .
H31 H 0.6507 0.2517 0.8437 0.051 Uiso 1 1 calc R U . . .
C32 C 0.5794(3) 0.2846(2) 0.9026(2) 0.0447(13) Uani 1 1 d . . . . .
H32 H 0.6233 0.2955 0.9295 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4992(3) 0.2952(2) 0.9134(2) 0.0392(12) Uani 1 1 d . . . . .
H33 H 0.4884 0.3142 0.9477 0.047 Uiso 1 1 calc R U . . .
C34 C 0.4325(3) 0.27861(17) 0.87499(19) 0.0314(10) Uani 1 1 d . . . . .
C35 C 0.3514(3) 0.29310(18) 0.88837(19) 0.0337(11) Uani 1 1 d . . . . .
H35 H 0.3478 0.3139 0.9223 0.040 Uiso 1 1 calc R U . . .
C36 C 0.2083(3) 0.30178(18) 0.88187(18) 0.0320(10) Uani 1 1 d . . . . .
C37 C 0.2046(3) 0.3341(2) 0.9310(2) 0.0412(12) Uani 1 1 d . . . . .
H37 H 0.2542 0.3451 0.9515 0.049 Uiso 1 1 calc R U . . .
C38 C 0.1302(4) 0.3502(2) 0.9502(2) 0.0473(14) Uani 1 1 d . . . . .
C39 C 0.1284(4) 0.3858(3) 1.0028(3) 0.0677(19) Uani 1 1 d . . . . .
H39A H 0.0955 0.4157 0.9914 0.088 Uiso 1 1 calc R U . . .
H39B H 0.1845 0.3962 1.0155 0.088 Uiso 1 1 calc R U . . .
H39C H 0.1039 0.3683 1.0355 0.088 Uiso 1 1 calc R U . . .
C40 C 0.0576(4) 0.3334(2) 0.9212(2) 0.0424(12) Uani 1 1 d . . . . .
H40 H 0.0063 0.3430 0.9353 0.051 Uiso 1 1 calc R U . . .
C41 C 0.0595(3) 0.3028(2) 0.8718(2) 0.0357(11) Uani 1 1 d . . . . .
H41 H 0.0094 0.2917 0.8521 0.043 Uiso 1 1 calc R U . . .
C42 C 0.1339(3) 0.28800(17) 0.85041(19) 0.0300(10) Uani 1 1 d . . . . .
O7 O 0.3190(2) 0.15828(14) 0.85734(14) 0.0419(9) Uani 1 1 d . . . . .
O8 O 0.1925(2) 0.17929(13) 0.86322(13) 0.0369(8) Uani 1 1 d . . . . .
O9 O 0.2515(3) 0.12801(16) 0.92907(15) 0.0576(11) Uani 1 1 d . . . . .
N4 N 0.2540(3) 0.15419(16) 0.88452(17) 0.0396(10) Uani 1 1 d . . . . .
O10 O 0.2141(2) 0.09716(12) 0.62573(13) 0.0318(7) Uani 1 1 d . . . . .
O11 O 0.1093(2) 0.05677(12) 0.65453(14) 0.0356(8) Uani 1 1 d . . . . .
O12 O 0.2172(2) 0.01510(13) 0.63055(15) 0.0442(9) Uani 1 1 d . . . . .
N5 N 0.1809(3) 0.05494(15) 0.63701(16) 0.0320(9) Uani 1 1 d . . . . .
O13 O 0.07573(19) 0.36070(12) 0.75556(13) 0.0323(7) Uani 1 1 d . . . . .
O14 O 0.27200(18) 0.30354(11) 0.71962(12) 0.0261(6) Uani 1 1 d . . . . .
N6 N 0.2318(2) 0.38846(14) 0.77777(16) 0.0281(8) Uani 1 1 d . . . . .
HN6 H 0.1964 0.3683 0.7583 0.034 Uiso 1 1 calc R U . . .
C43 C 0.0551(3) 0.39905(18) 0.7883(2) 0.0351(11) Uani 1 1 d . . . . .
C44 C -0.0268(3) 0.4106(2) 0.7966(3) 0.0528(15) Uani 1 1 d . . . . .
H44 H -0.0692 0.3915 0.7761 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0472(4) 0.4489(3) 0.8335(4) 0.077(2) Uani 1 1 d . . . . .
H45 H -0.1034 0.4552 0.8392 0.092 Uiso 1 1 calc R U . . .
C46 C 0.0125(4) 0.4785(3) 0.8628(4) 0.082(3) Uani 1 1 d . . . . .
H46 H -0.0027 0.5052 0.8880 0.098 Uiso 1 1 calc R U . . .
C47 C 0.0933(4) 0.4693(3) 0.8552(3) 0.069(2) Uani 1 1 d . . . . .
H47 H 0.1346 0.4896 0.8753 0.083 Uiso 1 1 calc R U . . .
C48 C 0.1160(3) 0.4297(2) 0.8178(2) 0.0421(12) Uani 1 1 d . . . . .
C49 C 0.2012(3) 0.42166(19) 0.8117(2) 0.0421(12) Uani 1 1 d . . . . .
H49 H 0.2387 0.4425 0.8347 0.051 Uiso 1 1 calc R U . . .
C50 C 0.3152(3) 0.38049(16) 0.76800(19) 0.0272(9) Uani 1 1 d . . . . .
C51 C 0.3766(3) 0.41434(18) 0.7877(2) 0.0353(11) Uani 1 1 d . . . . .
H51 H 0.3626 0.4438 0.8089 0.042 Uiso 1 1 calc R U . . .
C52 C 0.4575(3) 0.40561(19) 0.7767(2) 0.0380(11) Uani 1 1 d . . . . .
C53 C 0.5249(4) 0.4421(2) 0.7991(3) 0.0568(16) Uani 1 1 d . . . . .
H53A H 0.5695 0.4415 0.7722 0.074 Uiso 1 1 calc R U . . .
H53B H 0.5463 0.4319 0.8388 0.074 Uiso 1 1 calc R U . . .
H53C H 0.5023 0.4765 0.8006 0.074 Uiso 1 1 calc R U . . .
C54 C 0.4758(3) 0.36292(18) 0.7447(2) 0.0358(11) Uani 1 1 d . . . . .
H54 H 0.5311 0.3567 0.7363 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4154(3) 0.32926(18) 0.72464(19) 0.0308(10) Uani 1 1 d . . . . .
H55 H 0.4299 0.3006 0.7022 0.037 Uiso 1 1 calc R U . . .
C56 C 0.3337(3) 0.33630(16) 0.73649(18) 0.0275(9) Uani 1 1 d . . . . .
O15 O -0.0845(2) 0.28582(13) 0.73717(15) 0.0379(8) Uani 1 1 d . . . . .
O16 O 0.12138(18) 0.32698(11) 0.64106(13) 0.0276(7) Uani 1 1 d . . . . .
N7 N -0.0372(2) 0.35326(15) 0.65060(17) 0.0335(9) Uani 1 1 d . . . . .
C57 C -0.1611(3) 0.2949(2) 0.7151(2) 0.0409(12) Uani 1 1 d . . . . .
C58 C -0.2275(4) 0.2682(3) 0.7371(3) 0.0540(16) Uani 1 1 d . . . . .
H58 H -0.2175 0.2441 0.7680 0.065 Uiso 1 1 calc R U . . .
C59 C -0.3068(4) 0.2768(3) 0.7140(3) 0.068(2) Uani 1 1 d . . . . .
H59 H -0.3507 0.2582 0.7289 0.081 Uiso 1 1 calc R U . . .
C60 C -0.3233(4) 0.3119(3) 0.6699(3) 0.066(2) Uani 1 1 d . . . . .
H60 H -0.3782 0.3175 0.6543 0.079 Uiso 1 1 calc R U . . .
C61 C -0.2603(3) 0.3383(3) 0.6488(3) 0.0578(17) Uani 1 1 d . . . . .
H61 H -0.2721 0.3631 0.6190 0.069 Uiso 1 1 calc R U . . .
C62 C -0.1778(3) 0.3302(2) 0.6695(2) 0.0433(13) Uani 1 1 d . . . . .
C63 C -0.1158(3) 0.3590(2) 0.6423(2) 0.0422(12) Uani 1 1 d . . . . .
H63 H -0.1346 0.3848 0.6154 0.051 Uiso 1 1 calc R U . . .
C64 C 0.0158(3) 0.38916(18) 0.6249(2) 0.0349(11) Uani 1 1 d . . . . .
C65 C -0.0071(4) 0.4383(2) 0.6080(3) 0.0488(14) Uani 1 1 d . . . . .
H65 H -0.0620 0.4491 0.6117 0.059 Uiso 1 1 calc R U . . .
C66 C 0.0483(4) 0.4715(2) 0.5860(3) 0.0545(15) Uani 1 1 d . . . . .
C67 C 0.0252(5) 0.5266(2) 0.5717(4) 0.085(2) Uani 1 1 d . . . . .
H67A H -0.0334 0.5286 0.5589 0.110 Uiso 1 1 calc R U . . .
H67B H 0.0578 0.5390 0.5400 0.110 Uiso 1 1 calc R U . . .
H67C H 0.0364 0.5475 0.6072 0.110 Uiso 1 1 calc R U . . .
C68 C 0.1271(4) 0.4555(2) 0.5800(3) 0.0505(14) Uani 1 1 d . . . . .
H68 H 0.1654 0.4779 0.5639 0.061 Uiso 1 1 calc R U . . .
C69 C 0.1521(3) 0.40690(19) 0.5971(2) 0.0410(12) Uani 1 1 d . . . . .
H69 H 0.2069 0.3963 0.5922 0.049 Uiso 1 1 calc R U . . .
C70 C 0.0973(3) 0.37392(17) 0.6212(2) 0.0314(10) Uani 1 1 d . . . . .
O17 O 0.15765(19) 0.30028(12) 0.52627(13) 0.0309(7) Uani 1 1 d . . . . .
O18 O 0.01733(18) 0.23388(11) 0.61648(12) 0.0255(6) Uani 1 1 d . . . . .
N8 N -0.0049(2) 0.29151(15) 0.51772(15) 0.0304(8) Uani 1 1 d . . . . .
HN8 H 0.0421 0.2866 0.5385 0.036 Uiso 1 1 calc R U . . .
C71 C 0.1506(3) 0.32487(18) 0.4763(2) 0.0326(10) Uani 1 1 d . . . . .
C72 C 0.2198(3) 0.3419(2) 0.4479(2) 0.0448(13) Uani 1 1 d . . . . .
H72 H 0.2733 0.3362 0.4661 0.054 Uiso 1 1 calc R U . . .
C73 C 0.2110(4) 0.3667(2) 0.3944(3) 0.0553(16) Uani 1 1 d . . . . .
H73 H 0.2587 0.3773 0.3761 0.066 Uiso 1 1 calc R U . . .
C74 C 0.1330(4) 0.3767(2) 0.3662(2) 0.0514(15) Uani 1 1 d . . . . .
H74 H 0.1278 0.3936 0.3291 0.062 Uiso 1 1 calc R U . . .
C75 C 0.0652(3) 0.3616(2) 0.3931(2) 0.0415(12) Uani 1 1 d . . . . .
H75 H 0.0123 0.3684 0.3746 0.050 Uiso 1 1 calc R U . . .
C76 C 0.0717(3) 0.33622(18) 0.4476(2) 0.0317(10) Uani 1 1 d . . . . .
C77 C -0.0015(3) 0.31874(18) 0.4699(2) 0.0330(10) Uani 1 1 d . . . . .
H77 H -0.0519 0.3274 0.4487 0.040 Uiso 1 1 calc R U . . .
C78 C -0.0742(3) 0.26898(18) 0.54035(19) 0.0302(10) Uani 1 1 d . . . . .
C79 C -0.1549(3) 0.27693(19) 0.5159(2) 0.0348(11) Uani 1 1 d . . . . .
H79 H -0.1641 0.2988 0.4827 0.042 Uiso 1 1 calc R U . . .
C80 C -0.2206(3) 0.2536(2) 0.5392(2) 0.0377(11) Uani 1 1 d . . . . .
C81 C -0.3073(3) 0.2661(2) 0.5156(2) 0.0454(13) Uani 1 1 d . . . . .
H81A H -0.3423 0.2361 0.5189 0.059 Uiso 1 1 calc R U . . .
H81B H -0.3072 0.2762 0.4740 0.059 Uiso 1 1 calc R U . . .
H81C H -0.3287 0.2939 0.5387 0.059 Uiso 1 1 calc R U . . .
C82 C -0.2058(3) 0.22107(18) 0.5866(2) 0.0347(11) Uani 1 1 d . . . . .
H82 H -0.2505 0.2035 0.6018 0.042 Uiso 1 1 calc R U . . .
C83 C -0.1274(3) 0.21354(17) 0.6124(2) 0.0307(10) Uani 1 1 d . . . . .
H83 H -0.1192 0.1914 0.6454 0.037 Uiso 1 1 calc R U . . .
C84 C -0.0601(3) 0.23812(17) 0.59040(19) 0.0277(9) Uani 1 1 d . . . . .
N9 N 0.3160(2) 0.24359(14) 0.52485(15) 0.0259(8) Uani 1 1 d . . . . .
O19 O 0.3308(2) 0.33174(12) 0.59448(14) 0.0343(7) Uani 1 1 d . . . . .
O20 O 0.18990(18) 0.19284(11) 0.57589(12) 0.0251(6) Uani 1 1 d . . . . .
C85 C 0.3988(3) 0.34082(19) 0.5676(2) 0.0339(11) Uani 1 1 d . . . . .
C86 C 0.4438(3) 0.3851(2) 0.5816(2) 0.0414(12) Uani 1 1 d . . . . .
H86 H 0.4249 0.4084 0.6096 0.050 Uiso 1 1 calc R U . . .
C87 C 0.5158(3) 0.3947(2) 0.5544(3) 0.0507(14) Uani 1 1 d . . . . .
H87 H 0.5462 0.4246 0.5644 0.061 Uiso 1 1 calc R U . . .
C88 C 0.5443(3) 0.3618(2) 0.5131(3) 0.0457(13) Uani 1 1 d . . . . .
H88 H 0.5934 0.3691 0.4946 0.055 Uiso 1 1 calc R U . . .
C89 C 0.5007(3) 0.3183(2) 0.4991(2) 0.0384(11) Uani 1 1 d . . . . .
H89 H 0.5206 0.2955 0.4709 0.046 Uiso 1 1 calc R U . . .
C90 C 0.4268(3) 0.30650(19) 0.5255(2) 0.0321(10) Uani 1 1 d . . . . .
C91 C 0.3838(3) 0.26064(19) 0.50639(19) 0.0311(10) Uani 1 1 d . . . . .
H91 H 0.4081 0.2410 0.4771 0.037 Uiso 1 1 calc R U . . .
C92 C 0.2781(3) 0.20055(17) 0.49502(18) 0.0266(9) Uani 1 1 d . . . . .
C93 C 0.2957(3) 0.18518(19) 0.4383(2) 0.0345(11) Uani 1 1 d . . . . .
H93 H 0.3340 0.2043 0.4176 0.041 Uiso 1 1 calc R U . . .
C94 C 0.2592(3) 0.1429(2) 0.4111(2) 0.0369(11) Uani 1 1 d . . . . .
C95 C 0.2730(4) 0.1293(2) 0.3476(2) 0.0595(17) Uani 1 1 d . . . . .
H95A H 0.2623 0.0931 0.3413 0.077 Uiso 1 1 calc R U . . .
H95B H 0.3300 0.1369 0.3396 0.077 Uiso 1 1 calc R U . . .
H95C H 0.2356 0.1491 0.3208 0.077 Uiso 1 1 calc R U . . .
C96 C 0.2063(3) 0.11448(18) 0.44317(19) 0.0341(11) Uani 1 1 d . . . . .
H96 H 0.1847 0.0836 0.4271 0.041 Uiso 1 1 calc R U . . .
C97 C 0.1846(3) 0.13022(17) 0.49816(18) 0.0303(10) Uani 1 1 d . . . . .
H97 H 0.1468 0.1106 0.5186 0.036 Uiso 1 1 calc R U . . .
C98 C 0.2173(3) 0.17468(17) 0.52436(18) 0.0259(9) Uani 1 1 d . . . . .
N10 N 0.3716(7) 0.0194(3) 0.4704(4) 0.126(3) Uani 1 1 d . . . . .
C99 C 0.3830(6) 0.0511(4) 0.5058(4) 0.085(3) Uani 1 1 d . . . . .
C100 C 0.3923(5) 0.0907(3) 0.5485(3) 0.078(2) Uani 1 1 d . . . . .
H10A H 0.4482 0.0900 0.5674 0.093 Uiso 1 1 calc R U . . .
H10B H 0.3526 0.0859 0.5786 0.093 Uiso 1 1 calc R U . . .
H10C H 0.3824 0.1235 0.5289 0.093 Uiso 1 1 calc R U . . .
N11 N 0.7612(6) 0.0025(4) 0.7086(5) 0.086(3) Uani 0.7 1 d . . P . .
C101 C 0.7259(8) -0.0073(4) 0.7461(5) 0.071(3) Uani 0.7 1 d . . P . .
C102 C 0.6742(11) -0.0157(6) 0.7934(5) 0.134(7) Uani 0.7 1 d . . P . .
H10D H 0.6187 -0.0034 0.7819 0.161 Uiso 0.7 1 calc R U P . .
H10E H 0.6963 0.0026 0.8287 0.161 Uiso 0.7 1 calc R U P . .
H10F H 0.6722 -0.0520 0.8021 0.161 Uiso 0.7 1 calc R U P . .
N12 N 0.2639(6) 0.0427(3) 1.0634(3) 0.073(3) Uani 0.7 1 d . . P . .
C103 C 0.2252(5) 0.0318(3) 1.0250(3) 0.0452(19) Uani 0.7 1 d . . P . .
C104 C 0.1724(6) 0.0180(4) 0.9746(3) 0.058(2) Uani 0.7 1 d . . P . .
H10G H 0.1157 0.0272 0.9814 0.069 Uiso 0.7 1 calc R U P . .
H10H H 0.1758 -0.0187 0.9682 0.069 Uiso 0.7 1 calc R U P . .
H10I H 0.1896 0.0359 0.9396 0.069 Uiso 0.7 1 calc R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Th1 O5 2.195(3) . ?
Th1 O 2.438(3) . ?
Th1 O6 2.467(3) . ?
Th1 O1 2.483(3) . ?
Th1 O14 2.585(3) . ?
Th1 O8 2.642(3) . ?
Th1 O7 2.642(3) . ?
Th1 O2 2.660(3) . ?
Th1 N3 2.693(3) . ?
Th1 N1 2.725(4) . ?
Th1 Th3 3.8233(2) . ?
Th1 Th2 4.0286(2) . ?
Th2 O3 2.230(3) . ?
Th2 O 2.384(3) . ?
Th2 O4 2.462(3) . ?
Th2 O18 2.497(3) . ?
Th2 O1 2.504(3) . ?
Th2 O20 2.529(3) . ?
Th2 O10 2.561(3) . ?
Th2 O11 2.621(3) . ?
Th2 N2 2.633(4) . ?
Th2 N5 3.022(4) . ?
Th2 Th4 3.7630(2) . ?
Th2 Th3 3.9880(2) . ?
Th3 O19 2.241(3) . ?
Th3 O 2.379(3) . ?
Th3 O2 2.379(3) . ?
Th3 O17 2.386(3) . ?
Th3 O20 2.413(3) . ?
Th3 O16 2.435(3) . ?
Th3 O14 2.539(3) . ?
Th3 N9 2.618(4) . ?
Th3 Th4 3.9421(2) . ?
Th4 O15 2.235(3) . ?
Th4 O13 2.321(3) . ?
Th4 O16 2.406(3) . ?
Th4 O6 2.421(3) . ?
Th4 O 2.427(3) . ?
Th4 O4 2.440(3) . ?
Th4 O18 2.534(3) . ?
Th4 N7 2.644(4) . ?
O1 C1 1.353(5) . ?
O2 C14 1.354(5) . ?
N1 C7 1.274(6) . ?
N1 C8 1.432(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.388(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.370(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.419(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.455(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(6) . ?
C8 C14 1.399(6) . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C12 1.389(7) . ?
C10 C11 1.507(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9500 . ?
O3 C15 1.331(5) . ?
O4 C28 1.353(5) . ?
N2 C21 1.290(6) . ?
N2 C22 1.434(5) . ?
C15 C16 1.399(6) . ?
C15 C20 1.404(7) . ?
C16 C17 1.369(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.373(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.448(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 C28 1.408(6) . ?
C23 C24 1.382(7) . ?
C23 H23 0.9500 . ?
C24 C26 1.378(7) . ?
C24 C25 1.527(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.379(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
O5 C29 1.320(5) . ?
O6 C42 1.376(5) . ?
N3 C35 1.298(6) . ?
N3 C36 1.437(6) . ?
C29 C30 1.397(7) . ?
C29 C34 1.412(6) . ?
C30 C31 1.384(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.377(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.430(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.406(6) . ?
C36 C42 1.411(6) . ?
C37 C38 1.383(8) . ?
C37 H37 0.9500 . ?
C38 C40 1.386(8) . ?
C38 C39 1.519(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.380(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(7) . ?
C41 H41 0.9500 . ?
O7 N4 1.266(6) . ?
O8 N4 1.269(5) . ?
O9 N4 1.226(5) . ?
O10 N5 1.272(5) . ?
O11 N5 1.260(5) . ?
O12 N5 1.220(5) . ?
O13 C43 1.312(5) . ?
O14 C56 1.361(5) . ?
N6 C49 1.290(6) . ?
N6 C50 1.409(6) . ?
N6 HN6 0.8800 . ?
C43 C44 1.396(7) . ?
C43 C48 1.411(7) . ?
C44 C45 1.368(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.363(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.411(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.422(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(6) . ?
C50 C56 1.411(6) . ?
C51 C52 1.380(7) . ?
C51 H51 0.9500 . ?
C52 C54 1.383(7) . ?
C52 C53 1.521(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.379(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.389(6) . ?
C55 H55 0.9500 . ?
O15 C57 1.333(6) . ?
O16 C70 1.366(5) . ?
N7 C63 1.292(6) . ?
N7 C64 1.433(6) . ?
C57 C62 1.404(8) . ?
C57 C58 1.412(8) . ?
C58 C59 1.380(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(10) . ?
C59 H59 0.9500 . ?
C60 C61 1.356(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.409(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.438(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(7) . ?
C64 C70 1.397(7) . ?
C65 C66 1.376(8) . ?
C65 H65 0.9500 . ?
C66 C68 1.369(8) . ?
C66 C67 1.531(8) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.391(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.387(7) . ?
C69 H69 0.9500 . ?
O17 C71 1.301(5) . ?
O18 C84 1.361(5) . ?
N8 C77 1.304(6) . ?
N8 C78 1.405(6) . ?
N8 HN8 0.8800 . ?
C71 C72 1.411(7) . ?
C71 C76 1.432(6) . ?
C72 C73 1.374(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.408(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.358(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.400(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.407(7) . ?
C77 H77 0.9500 . ?
C78 C84 1.401(6) . ?
C78 C79 1.407(6) . ?
C79 C80 1.373(7) . ?
C79 H79 0.9500 . ?
C80 C82 1.383(7) . ?
C80 C81 1.511(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.382(6) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(6) . ?
C83 H83 0.9500 . ?
N9 C91 1.289(6) . ?
N9 C92 1.439(6) . ?
O19 C85 1.324(5) . ?
O20 C98 1.366(5) . ?
C85 C86 1.404(7) . ?
C85 C90 1.415(7) . ?
C86 C87 1.389(7) . ?
C86 H86 0.9500 . ?
C87 C88 1.381(8) . ?
C87 H87 0.9500 . ?
C88 C89 1.376(7) . ?
C88 H88 0.9500 . ?
C89 C90 1.417(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.449(7) . ?
C91 H91 0.9500 . ?
C92 C93 1.396(6) . ?
C92 C98 1.408(6) . ?
C93 C94 1.387(7) . ?
C93 H93 0.9500 . ?
C94 C96 1.387(7) . ?
C94 C95 1.514(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.382(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.403(6) . ?
C97 H97 0.9500 . ?
N10 C99 1.165(12) . ?
C99 C100 1.425(12) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
N11 C101 1.090(13) . ?
C101 C102 1.425(17) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
N12 C103 1.076(10) . ?
C103 C104 1.427(11) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 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
O5 Th1 O 134.72(10) . . ?
O5 Th1 O6 130.19(11) . . ?
O Th1 O6 67.91(9) . . ?
O5 Th1 O1 135.30(11) . . ?
O Th1 O1 68.58(9) . . ?
O6 Th1 O1 91.87(10) . . ?
O5 Th1 O14 78.38(10) . . ?
O Th1 O14 65.54(9) . . ?
O6 Th1 O14 76.71(10) . . ?
O1 Th1 O14 133.71(9) . . ?
O5 Th1 O8 111.22(11) . . ?
O Th1 O8 113.73(10) . . ?
O6 Th1 O8 64.94(10) . . ?
O1 Th1 O8 69.29(10) . . ?
O14 Th1 O8 136.66(10) . . ?
O5 Th1 O7 70.23(12) . . ?
O Th1 O7 150.78(10) . . ?
O6 Th1 O7 110.11(11) . . ?
O1 Th1 O7 82.55(10) . . ?
O14 Th1 O7 143.62(10) . . ?
O8 Th1 O7 48.00(11) . . ?
O5 Th1 O2 71.98(10) . . ?
O Th1 O2 67.68(9) . . ?
O6 Th1 O2 128.88(9) . . ?
O1 Th1 O2 94.51(9) . . ?
O14 Th1 O2 62.73(9) . . ?
O8 Th1 O2 160.32(10) . . ?
O7 Th1 O2 121.01(10) . . ?
O5 Th1 N3 68.75(12) . . ?
O Th1 N3 122.71(10) . . ?
O6 Th1 N3 63.51(11) . . ?
O1 Th1 N3 138.67(10) . . ?
O14 Th1 N3 75.26(10) . . ?
O8 Th1 N3 70.19(11) . . ?
O7 Th1 N3 76.54(11) . . ?
O2 Th1 N3 126.82(10) . . ?
O5 Th1 N1 72.20(11) . . ?
O Th1 N1 102.49(9) . . ?
O6 Th1 N1 156.47(11) . . ?
O1 Th1 N1 64.66(11) . . ?
O14 Th1 N1 120.07(10) . . ?
O8 Th1 N1 102.74(11) . . ?
O7 Th1 N1 67.26(11) . . ?
O2 Th1 N1 58.93(10) . . ?
N3 Th1 N1 133.58(11) . . ?
O5 Th1 Th3 97.80(8) . . ?
O Th1 Th3 36.92(7) . . ?
O6 Th1 Th3 90.94(7) . . ?
O1 Th1 Th3 95.51(6) . . ?
O14 Th1 Th3 41.29(6) . . ?
O8 Th1 Th3 150.04(7) . . ?
O7 Th1 Th3 158.89(8) . . ?
O2 Th1 Th3 37.98(6) . . ?
N3 Th1 Th3 116.22(8) . . ?
N1 Th1 Th3 92.82(7) . . ?
O5 Th1 Th2 143.82(8) . . ?
O Th1 Th2 32.93(6) . . ?
O6 Th1 Th2 82.03(7) . . ?
O1 Th1 Th2 36.29(6) . . ?
O14 Th1 Th2 97.42(6) . . ?
O8 Th1 Th2 96.54(7) . . ?
O7 Th1 Th2 118.76(8) . . ?
O2 Th1 Th2 74.25(6) . . ?
N3 Th1 Th2 145.54(9) . . ?
N1 Th1 Th2 79.56(7) . . ?
Th3 Th1 Th2 60.982(4) . . ?
O3 Th2 O 140.41(10) . . ?
O3 Th2 O4 117.59(11) . . ?
O Th2 O4 69.49(10) . . ?
O3 Th2 O18 79.86(10) . . ?
O Th2 O18 67.33(9) . . ?
O4 Th2 O18 66.69(10) . . ?
O3 Th2 O1 149.80(11) . . ?
O Th2 O1 69.06(9) . . ?
O4 Th2 O1 73.42(10) . . ?
O18 Th2 O1 128.50(9) . . ?
O3 Th2 O20 85.41(10) . . ?
O Th2 O20 67.79(9) . . ?
O4 Th2 O20 132.98(10) . . ?
O18 Th2 O20 79.39(10) . . ?
O1 Th2 O20 107.82(9) . . ?
O3 Th2 O10 90.04(11) . . ?
O Th2 O10 104.00(10) . . ?
O4 Th2 O10 144.62(10) . . ?
O18 Th2 O10 144.89(10) . . ?
O1 Th2 O10 71.94(10) . . ?
O20 Th2 O10 66.25(10) . . ?
O3 Th2 O11 75.50(11) . . ?
O Th2 O11 140.53(10) . . ?
O4 Th2 O11 113.76(10) . . ?
O18 Th2 O11 151.90(10) . . ?
O1 Th2 O11 74.39(10) . . ?
O20 Th2 O11 111.49(10) . . ?
O10 Th2 O11 49.10(10) . . ?
O3 Th2 N2 68.78(11) . . ?
O Th2 N2 131.62(10) . . ?
O4 Th2 N2 62.13(11) . . ?
O18 Th2 N2 92.38(11) . . ?
O1 Th2 N2 96.67(10) . . ?
O20 Th2 N2 153.98(10) . . ?
O10 Th2 N2 115.25(11) . . ?
O11 Th2 N2 66.27(11) . . ?
O3 Th2 N5 81.76(11) . . ?
O Th2 N5 124.14(10) . . ?
O4 Th2 N5 132.27(10) . . ?
O18 Th2 N5 158.82(9) . . ?
O1 Th2 N5 71.80(9) . . ?
O20 Th2 N5 88.77(10) . . ?
O10 Th2 N5 24.61(10) . . ?
O11 Th2 N5 24.49(10) . . ?
N2 Th2 N5 90.68(11) . . ?
O3 Th2 Th4 120.39(8) . . ?
O Th2 Th4 38.96(7) . . ?
O4 Th2 Th4 39.65(7) . . ?
O18 Th2 Th4 41.97(6) . . ?
O1 Th2 Th4 86.57(7) . . ?
O20 Th2 Th4 93.47(7) . . ?
O10 Th2 Th4 142.81(7) . . ?
O11 Th2 Th4 152.12(7) . . ?
N2 Th2 Th4 96.71(8) . . ?
N5 Th2 Th4 157.84(7) . . ?
O3 Th2 Th3 112.94(8) . . ?
O Th2 Th3 33.10(7) . . ?
O4 Th2 Th3 98.98(7) . . ?
O18 Th2 Th3 65.29(7) . . ?
O1 Th2 Th3 91.24(7) . . ?
O20 Th2 Th3 35.22(6) . . ?
O10 Th2 Th3 88.76(7) . . ?
O11 Th2 Th3 137.73(8) . . ?
N2 Th2 Th3 155.98(8) . . ?
N5 Th2 Th3 113.34(8) . . ?
Th4 Th2 Th3 61.059(4) . . ?
O19 Th3 O 149.11(10) . . ?
O19 Th3 O2 94.63(11) . . ?
O Th3 O2 73.46(10) . . ?
O19 Th3 O17 88.49(11) . . ?
O Th3 O17 115.58(10) . . ?
O2 Th3 O17 151.91(10) . . ?
O19 Th3 O20 136.98(11) . . ?
O Th3 O20 69.83(9) . . ?
O2 Th3 O20 78.88(10) . . ?
O17 Th3 O20 79.88(10) . . ?
O19 Th3 O16 102.46(11) . . ?
O Th3 O16 70.52(10) . . ?
O2 Th3 O16 134.80(10) . . ?
O17 Th3 O16 70.90(10) . . ?
O20 Th3 O16 112.18(10) . . ?
O19 Th3 O14 82.00(10) . . ?
O Th3 O14 67.11(9) . . ?
O2 Th3 O14 67.37(10) . . ?
O17 Th3 O14 140.56(10) . . ?
O20 Th3 O14 130.93(9) . . ?
O16 Th3 O14 73.98(10) . . ?
O19 Th3 N9 70.19(12) . . ?
O Th3 N9 133.18(10) . . ?
O2 Th3 N9 81.67(10) . . ?
O17 Th3 N9 73.15(10) . . ?
O20 Th3 N9 66.80(11) . . ?
O16 Th3 N9 143.49(10) . . ?
O14 Th3 N9 136.31(10) . . ?
O19 Th3 Th1 115.43(8) . . ?
O Th3 Th1 38.01(6) . . ?
O2 Th3 Th1 43.48(7) . . ?
O17 Th3 Th1 153.47(8) . . ?
O20 Th3 Th1 88.87(6) . . ?
O16 Th3 Th1 91.75(7) . . ?
O14 Th3 Th1 42.20(7) . . ?
N9 Th3 Th1 124.14(7) . . ?
O19 Th3 Th4 131.20(8) . . ?
O Th3 Th4 35.29(7) . . ?
O2 Th3 Th4 105.00(7) . . ?
O17 Th3 Th4 93.53(8) . . ?
O20 Th3 Th4 91.04(7) . . ?
O16 Th3 Th4 35.23(7) . . ?
O14 Th3 Th4 66.13(7) . . ?
N9 Th3 Th4 155.52(8) . . ?
Th1 Th3 Th4 62.490(4) . . ?
O19 Th3 Th2 170.80(9) . . ?
O Th3 Th2 33.19(6) . . ?
O2 Th3 Th2 77.60(7) . . ?
O17 Th3 Th2 96.08(8) . . ?
O20 Th3 Th2 37.19(7) . . ?
O16 Th3 Th2 86.61(7) . . ?
O14 Th3 Th2 99.23(7) . . ?
N9 Th3 Th2 103.46(8) . . ?
Th1 Th3 Th2 62.051(4) . . ?
Th4 Th3 Th2 56.653(4) . . ?
O15 Th4 O13 92.04(12) . . ?
O15 Th4 O16 133.79(11) . . ?
O13 Th4 O16 75.29(11) . . ?
O15 Th4 O6 110.11(11) . . ?
O13 Th4 O6 76.34(11) . . ?
O16 Th4 O6 109.57(10) . . ?
O15 Th4 O 147.98(11) . . ?
O13 Th4 O 117.49(10) . . ?
O16 Th4 O 70.20(10) . . ?
O6 Th4 O 68.82(9) . . ?
O15 Th4 O4 79.28(11) . . ?
O13 Th4 O4 147.32(10) . . ?
O16 Th4 O4 132.39(10) . . ?
O6 Th4 O4 77.27(10) . . ?
O Th4 O4 69.17(10) . . ?
O15 Th4 O18 96.73(11) . . ?
O13 Th4 O18 146.24(10) . . ?
O16 Th4 O18 75.16(10) . . ?
O6 Th4 O18 129.47(10) . . ?
O Th4 O18 66.10(9) . . ?
O4 Th4 O18 66.43(9) . . ?
O15 Th4 N7 69.35(13) . . ?
O13 Th4 N7 71.38(11) . . ?
O16 Th4 N7 64.47(11) . . ?
O6 Th4 N7 147.64(11) . . ?
O Th4 N7 129.42(11) . . ?
O4 Th4 N7 131.61(11) . . ?
O18 Th4 N7 81.38(10) . . ?
O15 Th4 Th2 111.34(9) . . ?
O13 Th4 Th2 155.56(8) . . ?
O16 Th4 Th2 92.32(7) . . ?
O6 Th4 Th2 88.55(7) . . ?
O Th4 Th2 38.14(7) . . ?
O4 Th4 Th2 40.08(7) . . ?
O18 Th4 Th2 41.21(6) . . ?
N7 Th4 Th2 122.54(8) . . ?
O15 Th4 Th3 160.33(9) . . ?
O13 Th4 Th3 97.80(8) . . ?
O16 Th4 Th3 35.71(7) . . ?
O6 Th4 Th3 88.83(7) . . ?
O Th4 Th3 34.48(7) . . ?
O4 Th4 Th3 100.60(7) . . ?
O18 Th4 Th3 65.92(7) . . ?
N7 Th4 Th3 97.68(9) . . ?
Th2 Th4 Th3 62.288(4) . . ?
O15 Th4 Th1 138.67(9) . . ?
O13 Th4 Th1 95.77(8) . . ?
O16 Th4 Th1 87.31(7) . . ?
O6 Th4 Th1 34.86(7) . . ?
O Th4 Th1 34.18(6) . . ?
O4 Th4 Th1 72.44(7) . . ?
O18 Th4 Th1 98.78(7) . . ?
N7 Th4 Th1 150.93(9) . . ?
Th2 Th4 Th1 62.152(4) . . ?
Th3 Th4 Th1 57.310(4) . . ?
Th3 O Th2 113.71(11) . . ?
Th3 O Th4 110.22(11) . . ?
Th2 O Th4 102.90(11) . . ?
Th3 O Th1 105.07(11) . . ?
Th2 O Th1 113.30(11) . . ?
Th4 O Th1 111.81(10) . . ?
C1 O1 Th1 123.6(2) . . ?
C1 O1 Th2 127.1(2) . . ?
Th1 O1 Th2 107.78(11) . . ?
C14 O2 Th3 145.9(3) . . ?
C14 O2 Th1 115.0(2) . . ?
Th3 O2 Th1 98.54(10) . . ?
C7 N1 C8 118.2(4) . . ?
C7 N1 Th1 129.6(3) . . ?
C8 N1 Th1 112.2(3) . . ?
O1 C1 C2 119.2(4) . . ?
O1 C1 C6 121.8(4) . . ?
C2 C1 C6 119.0(4) . . ?
C3 C2 C1 120.5(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.3(5) . . ?
C1 C6 C7 123.3(4) . . ?
C5 C6 C7 117.4(4) . . ?
N1 C7 C6 123.4(4) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
C9 C8 C14 120.5(4) . . ?
C9 C8 N1 124.6(4) . . ?
C14 C8 N1 114.8(4) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C9 C10 C12 117.9(4) . . ?
C9 C10 C11 121.1(5) . . ?
C12 C10 C11 121.0(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 . . ?
C10 C12 C13 121.0(4) . . ?
C10 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
O2 C14 C13 123.3(4) . . ?
O2 C14 C8 118.6(4) . . ?
C13 C14 C8 118.0(4) . . ?
C15 O3 Th2 146.1(3) . . ?
C28 O4 Th4 141.8(3) . . ?
C28 O4 Th2 117.9(3) . . ?
Th4 O4 Th2 100.27(10) . . ?
C21 N2 C22 118.0(4) . . ?
C21 N2 Th2 130.6(3) . . ?
C22 N2 Th2 111.4(3) . . ?
O3 C15 C16 120.3(4) . . ?
O3 C15 C20 121.4(4) . . ?
C16 C15 C20 118.3(4) . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.5(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.0(4) . . ?
C15 C20 C21 123.2(4) . . ?
C19 C20 C21 116.8(5) . . ?
N2 C21 C20 126.4(5) . . ?
N2 C21 H21 116.8 . . ?
C20 C21 H21 116.8 . . ?
C23 C22 C28 120.6(4) . . ?
C23 C22 N2 124.7(4) . . ?
C28 C22 N2 114.3(4) . . ?
C24 C23 C22 120.5(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C26 C24 C23 118.4(4) . . ?
C26 C24 C25 121.6(5) . . ?
C23 C24 C25 119.9(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 C27 121.8(5) . . ?
C24 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
O4 C28 C27 123.9(4) . . ?
O4 C28 C22 117.9(4) . . ?
C27 C28 C22 118.1(4) . . ?
C29 O5 Th1 150.0(3) . . ?
C42 O6 Th4 121.5(3) . . ?
C42 O6 Th1 123.3(3) . . ?
Th4 O6 Th1 111.02(11) . . ?
C35 N3 C36 117.4(4) . . ?
C35 N3 Th1 126.9(3) . . ?
C36 N3 Th1 115.4(3) . . ?
O5 C29 C30 120.2(4) . . ?
O5 C29 C34 120.0(4) . . ?
C30 C29 C34 119.8(4) . . ?
C31 C30 C29 120.2(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 121.1(5) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C33 C32 C31 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.8(5) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 H33 119.1 . . ?
C29 C34 C33 117.9(5) . . ?
C29 C34 C35 124.1(4) . . ?
C33 C34 C35 118.0(4) . . ?
N3 C35 C34 128.2(4) . . ?
N3 C35 H35 115.9 . . ?
C34 C35 H35 115.9 . . ?
C37 C36 C42 118.1(5) . . ?
C37 C36 N3 125.8(4) . . ?
C42 C36 N3 116.1(4) . . ?
C38 C37 C36 121.5(5) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C40 119.5(5) . . ?
C37 C38 C39 120.2(5) . . ?
C40 C38 C39 120.3(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C38 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C38 C40 H40 119.9 . . ?
C40 C41 C42 121.0(5) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
O6 C42 C41 121.3(4) . . ?
O6 C42 C36 119.3(4) . . ?
C41 C42 C36 119.4(4) . . ?
N4 O7 Th1 98.0(3) . . ?
N4 O8 Th1 97.9(3) . . ?
O9 N4 O7 121.7(5) . . ?
O9 N4 O8 122.3(5) . . ?
O7 N4 O8 115.9(4) . . ?
N5 O10 Th2 98.4(3) . . ?
N5 O11 Th2 95.9(3) . . ?
O12 N5 O11 122.6(4) . . ?
O12 N5 O10 120.8(4) . . ?
O11 N5 O10 116.5(4) . . ?
O12 N5 Th2 177.2(3) . . ?
O11 N5 Th2 59.6(2) . . ?
O10 N5 Th2 57.0(2) . . ?
C43 O13 Th4 150.3(3) . . ?
C56 O14 Th3 125.3(2) . . ?
C56 O14 Th1 121.9(2) . . ?
Th3 O14 Th1 96.51(9) . . ?
C49 N6 C50 127.9(4) . . ?
C49 N6 HN6 116.1 . . ?
C50 N6 HN6 116.1 . . ?
O13 C43 C44 122.0(4) . . ?
O13 C43 C48 120.7(5) . . ?
C44 C43 C48 117.3(5) . . ?
C45 C44 C43 121.3(5) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 121.2(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 H45 119.4 . . ?
C47 C46 C45 119.6(6) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 120.3(5) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.2(5) . . ?
C43 C48 C49 121.9(5) . . ?
C47 C48 C49 117.9(5) . . ?
N6 C49 C48 125.5(5) . . ?
N6 C49 H49 117.2 . . ?
C48 C49 H49 117.2 . . ?
C51 C50 N6 122.3(4) . . ?
C51 C50 C56 121.2(4) . . ?
N6 C50 C56 116.5(4) . . ?
C52 C51 C50 120.7(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C54 118.3(4) . . ?
C51 C52 C53 120.8(5) . . ?
C54 C52 C53 120.9(5) . . ?
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 . . ?
C55 C54 C52 121.4(5) . . ?
C55 C54 H54 119.3 . . ?
C52 C54 H54 119.3 . . ?
C54 C55 C56 121.5(5) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
O14 C56 C55 124.1(4) . . ?
O14 C56 C50 119.1(4) . . ?
C55 C56 C50 116.8(4) . . ?
C57 O15 Th4 142.5(3) . . ?
C70 O16 Th4 120.9(3) . . ?
C70 O16 Th3 130.0(3) . . ?
Th4 O16 Th3 109.05(11) . . ?
C63 N7 C64 118.9(4) . . ?
C63 N7 Th4 128.6(4) . . ?
C64 N7 Th4 112.4(3) . . ?
O15 C57 C62 121.5(5) . . ?
O15 C57 C58 120.0(5) . . ?
C62 C57 C58 118.5(5) . . ?
C59 C58 C57 120.4(6) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 121.2(6) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C59 119.1(6) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
C60 C61 C62 122.3(7) . . ?
C60 C61 H61 118.8 . . ?
C62 C61 H61 118.8 . . ?
C57 C62 C61 118.5(6) . . ?
C57 C62 C63 124.1(5) . . ?
C61 C62 C63 117.4(6) . . ?
N7 C63 C62 126.6(5) . . ?
N7 C63 H63 116.7 . . ?
C62 C63 H63 116.7 . . ?
C65 C64 C70 119.2(5) . . ?
C65 C64 N7 124.6(5) . . ?
C70 C64 N7 116.0(4) . . ?
C66 C65 C64 121.4(5) . . ?
C66 C65 H65 119.3 . . ?
C64 C65 H65 119.3 . . ?
C68 C66 C65 118.9(5) . . ?
C68 C66 C67 119.4(6) . . ?
C65 C66 C67 121.5(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 C69 121.1(5) . . ?
C66 C68 H68 119.5 . . ?
C69 C68 H68 119.5 . . ?
C70 C69 C68 120.2(5) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
O16 C70 C69 121.4(4) . . ?
O16 C70 C64 119.6(4) . . ?
C69 C70 C64 119.1(4) . . ?
C71 O17 Th3 151.4(3) . . ?
C84 O18 Th2 128.7(3) . . ?
C84 O18 Th4 115.9(3) . . ?
Th2 O18 Th4 96.82(9) . . ?
C77 N8 C78 128.2(4) . . ?
C77 N8 HN8 115.9 . . ?
C78 N8 HN8 115.9 . . ?
O17 C71 C72 122.1(4) . . ?
O17 C71 C76 121.4(4) . . ?
C72 C71 C76 116.5(4) . . ?
C73 C72 C71 121.2(5) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 121.5(5) . . ?
C72 C73 H73 119.2 . . ?
C74 C73 H73 119.2 . . ?
C75 C74 C73 118.6(5) . . ?
C75 C74 H74 120.7 . . ?
C73 C74 H74 120.7 . . ?
C74 C75 C76 121.5(5) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C75 C76 C77 117.3(4) . . ?
C75 C76 C71 120.7(5) . . ?
C77 C76 C71 121.8(4) . . ?
N8 C77 C76 124.5(4) . . ?
N8 C77 H77 117.8 . . ?
C76 C77 H77 117.8 . . ?
C84 C78 N8 116.8(4) . . ?
C84 C78 C79 120.0(4) . . ?
N8 C78 C79 123.2(4) . . ?
C80 C79 C78 121.1(4) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C79 C80 C82 118.5(4) . . ?
C79 C80 C81 120.3(5) . . ?
C82 C80 C81 121.1(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 C80 121.6(5) . . ?
C83 C82 H82 119.2 . . ?
C80 C82 H82 119.2 . . ?
C82 C83 C84 120.6(4) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
O18 C84 C83 122.4(4) . . ?
O18 C84 C78 119.5(4) . . ?
C83 C84 C78 118.1(4) . . ?
C91 N9 C92 118.2(4) . . ?
C91 N9 Th3 129.2(3) . . ?
C92 N9 Th3 112.5(3) . . ?
C85 O19 Th3 146.1(3) . . ?
C98 O20 Th3 120.6(3) . . ?
C98 O20 Th2 131.8(3) . . ?
Th3 O20 Th2 107.59(10) . . ?
O19 C85 C86 119.3(5) . . ?
O19 C85 C90 121.0(4) . . ?
C86 C85 C90 119.7(5) . . ?
C87 C86 C85 119.9(5) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C88 C87 C86 121.3(5) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C89 C88 C87 119.3(5) . . ?
C89 C88 H88 120.3 . . ?
C87 C88 H88 120.3 . . ?
C88 C89 C90 121.8(5) . . ?
C88 C89 H89 119.1 . . ?
C90 C89 H89 119.1 . . ?
C85 C90 C89 118.0(5) . . ?
C85 C90 C91 124.3(4) . . ?
C89 C90 C91 117.7(5) . . ?
N9 C91 C90 127.0(4) . . ?
N9 C91 H91 116.5 . . ?
C90 C91 H91 116.5 . . ?
C93 C92 C98 119.4(4) . . ?
C93 C92 N9 123.4(4) . . ?
C98 C92 N9 117.1(4) . . ?
C94 C93 C92 122.1(5) . . ?
C94 C93 H93 119.0 . . ?
C92 C93 H93 119.0 . . ?
C96 C94 C93 117.8(4) . . ?
C96 C94 C95 120.6(5) . . ?
C93 C94 C95 121.6(5) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 C94 121.2(4) . . ?
C97 C96 H96 119.4 . . ?
C94 C96 H96 119.4 . . ?
C96 C97 C98 121.2(4) . . ?
C96 C97 H97 119.4 . . ?
C98 C97 H97 119.4 . . ?
O20 C98 C97 121.1(4) . . ?
O20 C98 C92 121.1(4) . . ?
C97 C98 C92 117.8(4) . . ?
N10 C99 C100 176.8(11) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
N11 C101 C102 173.9(16) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
N12 C103 C104 178.8(11) . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?

_refine_diff_density_max         2.127
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.138

# start Validation Reply Form

_vrf_PLAT410_COMPOUND2           
;
PROBLEM: Short Intra H...H Contact  H35      ..H37      .    
             1.89 Ang.  x,y,z  =      1_555 Check  
  
RESPONSE:  These hydrogen atoms have been positioned 
at calculated sites and they are refined as riding
 on the corresponding carbon atoms. A careful inspection
gives that there are no other available sites and so we 
have not examined any other configuration.  
;

# end Validation Reply Form


_vrf_PLAT910_COMPOUND2           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         33 Note  
  
RESPONSE:  This is probably due to intrument limitations.
;

# end Validation Reply Form









