# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_VN324
_database_code_depnum_ccdc_archive 'CCDC 1422859'
_audit_update_record             
;
2015-09-07 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H49 N6 O8 Tl'
_chemical_formula_sum            'C66 H49 N6 O8 Tl'
_chemical_formula_weight         1258.48
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#


_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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                   14.4652(8)
_cell_length_b                   17.5010(10)
_cell_length_c                   23.3205(14)
_cell_angle_alpha                90
_cell_angle_beta                 91.874(2)
_cell_angle_gamma                90
_cell_volume                     5900.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.48
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2528
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_T_max  0.556

#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 461 127 ' '
2 0.500 0.500 0.000 461 127 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_reflns_av_r_equivalents  0.0611
_diffrn_reflns_av_uneti/neti     0.1019
_diffrn_reflns_number            42444
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.911
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             13504
_reflns_number_gt                8250
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CRYSCALc (T. Roisnel, local program, 2014)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0651P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13504
_refine_ls_number_parameters     734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1188
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.897
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.133

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Tl Tl -2.8358 9.6688 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tl1 Tl 0.86801(2) 0.35780(2) 0.62866(2) 0.02884(9) Uani 1 1 d . . .
N1 N 0.9724(3) 0.3613(3) 0.56171(17) 0.0279(11) Uani 1 1 d . . .
N2 N 0.7924(3) 0.4423(3) 0.57230(17) 0.0300(12) Uani 1 1 d . . .
N3 N 0.8102(3) 0.4255(3) 0.69801(17) 0.0265(11) Uani 1 1 d . . .
N4 N 0.9933(3) 0.3543(3) 0.68668(17) 0.0254(10) Uani 1 1 d . . .
C1 C 0.9489(4) 0.3734(3) 0.5042(2) 0.0308(14) Uani 1 1 d . . .
C2 C 0.8684(4) 0.4082(3) 0.4826(2) 0.0279(13) Uani 1 1 d . . .
C3 C 0.7946(4) 0.4388(3) 0.5139(2) 0.0243(13) Uani 1 1 d . . .
C4 C 0.7095(4) 0.4659(3) 0.4895(2) 0.0312(14) Uani 1 1 d . . .
H4 H 0.6942 0.4709 0.4498 0.037 Uiso 1 1 calc R U .
C5 C 0.6535(4) 0.4836(3) 0.5343(2) 0.0324(14) Uani 1 1 d . . .
H5 H 0.5923 0.5031 0.5312 0.039 Uiso 1 1 calc R U .
C6 C 0.7048(4) 0.4671(3) 0.5863(2) 0.0290(14) Uani 1 1 d . . .
C7 C 0.6733(4) 0.4745(4) 0.6424(2) 0.0308(14) Uani 1 1 d . . .
C8 C 0.7241(4) 0.4587(3) 0.6936(2) 0.0286(14) Uani 1 1 d . . .
C9 C 0.6981(4) 0.4804(4) 0.7512(2) 0.0331(15) Uani 1 1 d . . .
H9 H 0.6420 0.5043 0.7612 0.040 Uiso 1 1 calc R U .
C10 C 0.7686(4) 0.4602(3) 0.7879(2) 0.0317(14) Uani 1 1 d . . .
H10 H 0.7706 0.4679 0.8283 0.038 Uiso 1 1 calc R U .
C11 C 0.8399(4) 0.4251(3) 0.7551(2) 0.0260(13) Uani 1 1 d . . .
C12 C 0.9247(4) 0.3977(3) 0.7766(2) 0.0224(12) Uani 1 1 d . . .
C13 C 0.9964(4) 0.3656(3) 0.7452(2) 0.0263(13) Uani 1 1 d . . .
C14 C 1.0839(4) 0.3391(3) 0.7678(2) 0.0296(14) Uani 1 1 d . . .
H14 H 1.1041 0.3402 0.8070 0.036 Uiso 1 1 calc R U .
C15 C 1.1325(4) 0.3122(3) 0.7236(2) 0.0321(14) Uani 1 1 d . . .
H15 H 1.1934 0.2919 0.7260 0.039 Uiso 1 1 calc R U .
C16 C 1.0757(4) 0.3199(3) 0.6725(2) 0.0272(13) Uani 1 1 d . . .
C17 C 1.1026(4) 0.3014(3) 0.6162(2) 0.0306(14) Uani 1 1 d . . .
C18 C 1.0561(4) 0.3235(4) 0.5651(2) 0.0324(14) Uani 1 1 d . . .
C19 C 1.0877(4) 0.3137(4) 0.5079(2) 0.0416(17) Uani 1 1 d . . .
H19 H 1.1434 0.2894 0.4974 0.050 Uiso 1 1 calc R U .
C20 C 1.0239(4) 0.3451(4) 0.4719(2) 0.0381(16) Uani 1 1 d . . .
H20 H 1.0280 0.3480 0.4314 0.046 Uiso 1 1 calc R U .
C21 C 0.8579(4) 0.4097(4) 0.4179(2) 0.0279(14) Uani 1 1 d . . .
C22 C 0.8793(4) 0.4734(4) 0.3874(2) 0.0332(15) Uani 1 1 d . . .
H22 H 0.8969 0.5188 0.4073 0.040 Uiso 1 1 calc R U .
C23 C 0.8759(4) 0.4733(4) 0.3274(2) 0.0429(17) Uani 1 1 d . . .
H23 H 0.8914 0.5181 0.3068 0.051 Uiso 1 1 calc R U .
C24 C 0.8500(4) 0.4080(4) 0.2984(2) 0.0388(16) Uani 1 1 d . . .
H24 H 0.8497 0.4072 0.2577 0.047 Uiso 1 1 calc R U .
C25 C 0.8243(4) 0.3431(4) 0.3283(2) 0.0419(18) Uani 1 1 d . . .
H25 H 0.8039 0.2987 0.3082 0.050 Uiso 1 1 calc R U .
C26 C 0.8289(4) 0.3440(3) 0.3881(2) 0.0292(14) Uani 1 1 d . . .
N27 N 0.8025(3) 0.2809(3) 0.42081(19) 0.0358(13) Uani 1 1 d . . .
H27 H 0.7992 0.2894 0.4579 0.043 Uiso 1 1 calc R U .
C28 C 0.7811(5) 0.2078(4) 0.4036(3) 0.0474(18) Uani 1 1 d . . .
O29 O 0.7781(4) 0.1878(3) 0.35372(19) 0.0711(17) Uani 1 1 d . . .
C30 C 0.7572(5) 0.1549(4) 0.4512(3) 0.0399(16) Uani 1 1 d . . .
C31 C 0.7813(5) 0.0781(5) 0.4456(3) 0.056(2) Uani 1 1 d . . .
H31 H 0.8126 0.0618 0.4126 0.067 Uiso 1 1 calc R U .
C32 C 0.7606(5) 0.0264(4) 0.4866(3) 0.056(2) Uani 1 1 d . . .
H32 H 0.7785 -0.0255 0.4826 0.068 Uiso 1 1 calc R U .
C33 C 0.7128(5) 0.0498(4) 0.5350(3) 0.0500(19) Uani 1 1 d . . .
H33 H 0.6989 0.0137 0.5639 0.060 Uiso 1 1 calc R U .
C34 C 0.6857(5) 0.1251(4) 0.5407(2) 0.0371(16) Uani 1 1 d . . .
C35 C 0.7086(4) 0.1768(4) 0.4994(2) 0.0378(15) Uani 1 1 d . . .
H35 H 0.6910 0.2288 0.5035 0.045 Uiso 1 1 calc R U .
C36 C 0.6269(5) 0.1486(4) 0.5890(3) 0.0460(17) Uani 1 1 d . . .
H36A H 0.5838 0.1064 0.5972 0.055 Uiso 1 1 calc R U .
H36B H 0.5891 0.1932 0.5764 0.055 Uiso 1 1 calc R U .
C41 C 0.9428(4) 0.4027(3) 0.8400(2) 0.0264(13) Uani 1 1 d . . .
C42 C 1.0062(4) 0.4528(3) 0.8627(2) 0.0337(15) Uani 1 1 d . . .
H42 H 1.0357 0.4871 0.8376 0.040 Uiso 1 1 calc R U .
C43 C 1.0297(4) 0.4560(4) 0.9211(2) 0.0386(16) Uani 1 1 d . . .
H43 H 1.0767 0.4894 0.9355 0.046 Uiso 1 1 calc R U .
C44 C 0.9821(4) 0.4086(4) 0.9574(2) 0.0393(16) Uani 1 1 d . . .
H44 H 0.9948 0.4116 0.9976 0.047 Uiso 1 1 calc R U .
C45 C 0.9165(4) 0.3572(4) 0.9367(2) 0.0348(15) Uani 1 1 d . . .
H45 H 0.8855 0.3245 0.9623 0.042 Uiso 1 1 calc R U .
C46 C 0.8962(4) 0.3538(3) 0.8775(2) 0.0284(13) Uani 1 1 d . . .
N47 N 0.8331(3) 0.3008(3) 0.85318(18) 0.0360(13) Uani 1 1 d . . .
H47 H 0.8198 0.3080 0.8165 0.043 Uiso 1 1 calc R U .
C48 C 0.7896(5) 0.2411(5) 0.8767(3) 0.063(2) Uani 1 1 d . . .
O49 O 0.8100(5) 0.2172(4) 0.9249(2) 0.110(3) Uani 1 1 d . . .
C50 C 0.7238(5) 0.1970(4) 0.8388(3) 0.0460(17) Uani 1 1 d . . .
C51 C 0.6806(4) 0.1367(4) 0.8642(3) 0.0444(17) Uani 1 1 d . . .
H51 H 0.6944 0.1250 0.9034 0.053 Uiso 1 1 calc R U .
C52 C 0.6170(5) 0.0927(4) 0.8331(3) 0.0511(19) Uani 1 1 d . . .
H52 H 0.5888 0.0498 0.8504 0.061 Uiso 1 1 calc R U .
C53 C 0.5947(5) 0.1114(4) 0.7769(3) 0.0468(17) Uani 1 1 d . . .
H53 H 0.5524 0.0802 0.7555 0.056 Uiso 1 1 calc R U .
C54 C 0.6335(5) 0.1755(4) 0.7507(3) 0.0456(17) Uani 1 1 d . . .
C55 C 0.6981(4) 0.2182(4) 0.7827(3) 0.0449(18) Uani 1 1 d . . .
H55 H 0.7250 0.2622 0.7662 0.054 Uiso 1 1 calc R U .
C56 C 0.6060(4) 0.1945(4) 0.6898(2) 0.0480(18) Uani 1 1 d . . .
H56A H 0.5957 0.2503 0.6866 0.058 Uiso 1 1 calc R U .
H56B H 0.5467 0.1688 0.6797 0.058 Uiso 1 1 calc R U .
C61 C 0.6804(5) 0.1699(4) 0.6450(3) 0.0465(18) Uani 1 1 d . . .
H61 H 0.7167 0.1250 0.6599 0.056 Uiso 1 1 calc R U .
C62 C 0.7439(4) 0.2373(4) 0.6357(2) 0.0371(15) Uani 1 1 d . . .
O63 O 0.8242(4) 0.2335(3) 0.6532(3) 0.0763(17) Uani 1 1 d . . .
O64 O 0.7205(4) 0.2926(4) 0.6097(3) 0.096(2) Uani 1 1 d . . .
C71 C 1.1896(4) 0.2573(4) 0.6124(2) 0.0316(14) Uani 1 1 d . . .
C72 C 1.1902(4) 0.1827(4) 0.6342(2) 0.0394(16) Uani 1 1 d . . .
H72 H 1.1361 0.1622 0.6504 0.047 Uiso 1 1 calc R U .
C73 C 1.2710(4) 0.1381(4) 0.6323(2) 0.0349(15) Uani 1 1 d . . .
C74 C 1.3504(4) 0.1701(4) 0.6087(2) 0.0366(15) Uani 1 1 d . . .
H74 H 1.4054 0.1406 0.6074 0.044 Uiso 1 1 calc R U .
C75 C 1.3494(4) 0.2446(4) 0.5870(2) 0.0352(16) Uani 1 1 d . . .
C76 C 1.2683(4) 0.2884(4) 0.5890(2) 0.0376(16) Uani 1 1 d . . .
H76 H 1.2673 0.3391 0.5744 0.045 Uiso 1 1 calc R U .
O77 O 1.2794(3) 0.0674(3) 0.65248(16) 0.0423(11) Uani 1 1 d . . .
C78 C 1.2034(5) 0.0362(4) 0.6810(3) 0.0507(19) Uani 1 1 d . . .
H78A H 1.1878 0.0694 0.7131 0.076 Uiso 1 1 calc R U .
H78B H 1.2196 -0.0147 0.6955 0.076 Uiso 1 1 calc R U .
H78C H 1.1501 0.0324 0.6541 0.076 Uiso 1 1 calc R U .
O79 O 1.4302(3) 0.2691(3) 0.56600(18) 0.0461(11) Uani 1 1 d . . .
C80 C 1.4326(5) 0.3445(4) 0.5429(3) 0.0513(19) Uani 1 1 d . . .
H80A H 1.3853 0.3494 0.5121 0.077 Uiso 1 1 calc R U .
H80B H 1.4938 0.3543 0.5275 0.077 Uiso 1 1 calc R U .
H80C H 1.4205 0.3816 0.5732 0.077 Uiso 1 1 calc R U .
C81 C 0.5730(4) 0.4946(4) 0.6489(2) 0.0317(15) Uani 1 1 d . . .
C82 C 0.5370(4) 0.5638(4) 0.6295(2) 0.0321(14) Uani 1 1 d . . .
H82 H 0.5753 0.6006 0.6120 0.039 Uiso 1 1 calc R U .
C83 C 0.4426(4) 0.5782(4) 0.6363(2) 0.0357(15) Uani 1 1 d . . .
C84 C 0.3862(4) 0.5234(4) 0.6619(2) 0.0389(16) Uani 1 1 d . . .
H84 H 0.3220 0.5330 0.6654 0.047 Uiso 1 1 calc R U .
C85 C 0.4232(4) 0.4574(4) 0.6815(2) 0.0354(16) Uani 1 1 d . . .
C86 C 0.5176(4) 0.4419(4) 0.6753(2) 0.0333(15) Uani 1 1 d . . .
H86 H 0.5433 0.3952 0.6892 0.040 Uiso 1 1 calc R U .
O87 O 0.3993(3) 0.6446(3) 0.61903(19) 0.0455(11) Uani 1 1 d . . .
C88 C 0.4557(4) 0.7077(4) 0.6049(3) 0.0430(17) Uani 1 1 d . . .
H88A H 0.4962 0.7208 0.6379 0.064 Uiso 1 1 calc R U .
H88B H 0.4164 0.7516 0.5947 0.064 Uiso 1 1 calc R U .
H88C H 0.4935 0.6942 0.5723 0.064 Uiso 1 1 calc R U .
O89 O 0.3628(3) 0.4077(3) 0.70762(18) 0.0477(12) Uani 1 1 d . . .
C90 C 0.3995(5) 0.3386(5) 0.7316(3) 0.072(3) Uani 1 1 d . . .
H90A H 0.4207 0.3056 0.7007 0.109 Uiso 1 1 calc R U .
H90B H 0.3514 0.3122 0.7526 0.109 Uiso 1 1 calc R U .
H90C H 0.4517 0.3505 0.7579 0.109 Uiso 1 1 calc R U .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Tl1 N3 2.192(4) . ?
Tl1 N1 2.209(4) . ?
Tl1 N4 2.226(4) . ?
Tl1 N2 2.240(5) . ?
Tl1 O63 2.343(5) . ?
Tl1 O64 2.447(6) . ?
Tl1 C62 2.778(7) . ?
N1 C18 1.378(7) . ?
N1 C1 1.390(6) . ?
N2 C3 1.364(6) . ?
N2 C6 1.389(7) . ?
N3 C8 1.375(7) . ?
N3 C11 1.385(6) . ?
N4 C13 1.377(6) . ?
N4 C16 1.385(7) . ?
C1 C2 1.395(8) . ?
C1 C20 1.428(8) . ?
C2 C3 1.418(7) . ?
C2 C21 1.510(7) . ?
C3 C4 1.421(7) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.431(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(7) . ?
C7 C8 1.409(7) . ?
C7 C81 1.505(8) . ?
C8 C9 1.455(7) . ?
C9 C10 1.357(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.443(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(7) . ?
C12 C13 1.407(7) . ?
C12 C41 1.494(7) . ?
C13 C14 1.432(8) . ?
C14 C15 1.352(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.431(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.420(7) . ?
C17 C18 1.405(8) . ?
C17 C71 1.481(8) . ?
C18 C19 1.433(7) . ?
C19 C20 1.345(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.363(8) . ?
C21 C26 1.402(8) . ?
C22 C23 1.398(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(7) . ?
C25 H25 0.9500 . ?
C26 N27 1.401(7) . ?
N27 C28 1.373(8) . ?
N27 H27 0.8800 . ?
C28 O29 1.214(7) . ?
C28 C30 1.496(9) . ?
C30 C31 1.395(9) . ?
C30 C35 1.399(8) . ?
C31 C32 1.357(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.403(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(9) . ?
C34 C36 1.491(9) . ?
C35 H35 0.9500 . ?
C36 C61 1.543(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 C42 1.363(8) . ?
C41 C46 1.411(7) . ?
C42 C43 1.395(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.405(7) . ?
C45 H45 0.9500 . ?
C46 N47 1.407(7) . ?
N47 C48 1.347(8) . ?
N47 H47 0.8800 . ?
C48 O49 1.226(8) . ?
C48 C50 1.491(9) . ?
C50 C51 1.372(9) . ?
C50 C55 1.399(8) . ?
C51 C52 1.388(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.404(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.395(9) . ?
C54 C56 1.500(9) . ?
C55 H55 0.9500 . ?
C56 C61 1.583(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C61 C62 1.516(9) . ?
C61 H61 1.0000 . ?
C62 O64 1.186(8) . ?
C62 O63 1.220(7) . ?
C71 C76 1.390(8) . ?
C71 C72 1.401(9) . ?
C72 C73 1.407(8) . ?
C72 H72 0.9500 . ?
C73 O77 1.329(7) . ?
C73 C74 1.406(8) . ?
C74 C75 1.399(9) . ?
C74 H74 0.9500 . ?
C75 O79 1.351(7) . ?
C75 C76 1.403(8) . ?
C76 H76 0.9500 . ?
O77 C78 1.412(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O79 C80 1.427(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C86 1.379(8) . ?
C81 C82 1.389(8) . ?
C82 C83 1.402(8) . ?
C82 H82 0.9500 . ?
C83 O87 1.375(7) . ?
C83 C84 1.404(9) . ?
C84 C85 1.348(9) . ?
C84 H84 0.9500 . ?
C85 O89 1.387(7) . ?
C85 C86 1.405(8) . ?
C86 H86 0.9500 . ?
O87 C88 1.417(7) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
O89 C90 1.428(8) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 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
N3 Tl1 N1 142.43(17) . . ?
N3 Tl1 N4 83.63(15) . . ?
N1 Tl1 N4 82.45(15) . . ?
N3 Tl1 N2 83.42(16) . . ?
N1 Tl1 N2 84.21(16) . . ?
N4 Tl1 N2 138.33(17) . . ?
N3 Tl1 O63 102.07(18) . . ?
N1 Tl1 O63 113.28(19) . . ?
N4 Tl1 O63 92.71(18) . . ?
N2 Tl1 O63 128.73(18) . . ?
N3 Tl1 O64 92.0(2) . . ?
N1 Tl1 O64 119.8(2) . . ?
N4 Tl1 O64 141.66(19) . . ?
N2 Tl1 O64 78.2(2) . . ?
O63 Tl1 O64 50.92(19) . . ?
N3 Tl1 C62 95.99(17) . . ?
N1 Tl1 C62 121.38(17) . . ?
N4 Tl1 C62 117.25(18) . . ?
N2 Tl1 C62 103.40(19) . . ?
O63 Tl1 C62 25.81(18) . . ?
O64 Tl1 C62 25.22(18) . . ?
C18 N1 C1 108.3(4) . . ?
C18 N1 Tl1 124.5(3) . . ?
C1 N1 Tl1 122.4(3) . . ?
C3 N2 C6 107.5(4) . . ?
C3 N2 Tl1 122.0(4) . . ?
C6 N2 Tl1 120.0(3) . . ?
C8 N3 C11 109.0(4) . . ?
C8 N3 Tl1 122.6(3) . . ?
C11 N3 Tl1 126.3(4) . . ?
C13 N4 C16 107.3(4) . . ?
C13 N4 Tl1 126.7(3) . . ?
C16 N4 Tl1 123.8(3) . . ?
N1 C1 C2 126.2(5) . . ?
N1 C1 C20 106.8(5) . . ?
C2 C1 C20 127.0(5) . . ?
C1 C2 C3 127.8(5) . . ?
C1 C2 C21 115.1(5) . . ?
C3 C2 C21 117.1(5) . . ?
N2 C3 C2 125.0(5) . . ?
N2 C3 C4 109.7(4) . . ?
C2 C3 C4 125.1(5) . . ?
C5 C4 C3 107.1(5) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
C4 C5 C6 107.2(5) . . ?
C4 C5 H5 126.4 . . ?
C6 C5 H5 126.4 . . ?
N2 C6 C7 125.1(5) . . ?
N2 C6 C5 108.4(4) . . ?
C7 C6 C5 126.6(5) . . ?
C6 C7 C8 126.4(5) . . ?
C6 C7 C81 117.3(5) . . ?
C8 C7 C81 116.0(4) . . ?
N3 C8 C7 126.3(5) . . ?
N3 C8 C9 107.6(4) . . ?
C7 C8 C9 125.9(5) . . ?
C10 C9 C8 107.7(5) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
C9 C10 C11 108.0(5) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
N3 C11 C12 126.1(4) . . ?
N3 C11 C10 107.7(5) . . ?
C12 C11 C10 126.2(5) . . ?
C11 C12 C13 127.1(5) . . ?
C11 C12 C41 117.3(4) . . ?
C13 C12 C41 115.5(5) . . ?
N4 C13 C12 124.9(5) . . ?
N4 C13 C14 108.6(5) . . ?
C12 C13 C14 126.5(5) . . ?
C15 C14 C13 107.8(5) . . ?
C15 C14 H14 126.1 . . ?
C13 C14 H14 126.1 . . ?
C14 C15 C16 107.7(5) . . ?
C14 C15 H15 126.2 . . ?
C16 C15 H15 126.2 . . ?
N4 C16 C17 125.8(5) . . ?
N4 C16 C15 108.5(4) . . ?
C17 C16 C15 125.5(5) . . ?
C18 C17 C16 125.7(5) . . ?
C18 C17 C71 118.5(5) . . ?
C16 C17 C71 115.7(5) . . ?
N1 C18 C17 125.2(5) . . ?
N1 C18 C19 108.1(5) . . ?
C17 C18 C19 126.7(5) . . ?
C20 C19 C18 107.3(5) . . ?
C20 C19 H19 126.3 . . ?
C18 C19 H19 126.3 . . ?
C19 C20 C1 109.3(5) . . ?
C19 C20 H20 125.3 . . ?
C1 C20 H20 125.3 . . ?
C22 C21 C26 118.7(5) . . ?
C22 C21 C2 121.3(5) . . ?
C26 C21 C2 120.0(5) . . ?
C21 C22 C23 121.4(6) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C24 C23 C22 119.6(6) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.2(6) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 N27 122.1(5) . . ?
C25 C26 C21 120.6(6) . . ?
N27 C26 C21 117.3(5) . . ?
C28 N27 C26 129.6(5) . . ?
C28 N27 H27 115.2 . . ?
C26 N27 H27 115.2 . . ?
O29 C28 N27 123.3(6) . . ?
O29 C28 C30 122.0(6) . . ?
N27 C28 C30 114.6(5) . . ?
C31 C30 C35 118.3(6) . . ?
C31 C30 C28 117.5(6) . . ?
C35 C30 C28 124.1(6) . . ?
C32 C31 C30 120.9(6) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.9(7) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 120.3(7) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 C36 120.3(6) . . ?
C33 C34 C36 120.5(6) . . ?
C34 C35 C30 121.5(6) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C34 C36 C61 115.0(6) . . ?
C34 C36 H36A 108.5 . . ?
C61 C36 H36A 108.5 . . ?
C34 C36 H36B 108.5 . . ?
C61 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
C42 C41 C46 118.5(5) . . ?
C42 C41 C12 121.1(5) . . ?
C46 C41 C12 120.4(5) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 117.6(6) . . ?
C44 C43 H43 121.2 . . ?
C42 C43 H43 121.2 . . ?
C43 C44 C45 121.7(5) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 119.3(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C45 C46 N47 122.4(5) . . ?
C45 C46 C41 119.7(5) . . ?
N47 C46 C41 117.8(4) . . ?
C48 N47 C46 130.8(5) . . ?
C48 N47 H47 114.6 . . ?
C46 N47 H47 114.6 . . ?
O49 C48 N47 122.4(7) . . ?
O49 C48 C50 119.8(7) . . ?
N47 C48 C50 117.2(5) . . ?
C51 C50 C55 119.8(6) . . ?
C51 C50 C48 115.6(6) . . ?
C55 C50 C48 124.2(6) . . ?
C50 C51 C52 120.4(6) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C53 C52 C51 119.7(7) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C52 C53 C54 121.3(7) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C54 C53 117.8(6) . . ?
C55 C54 C56 122.7(6) . . ?
C53 C54 C56 119.5(6) . . ?
C54 C55 C50 120.8(6) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?
C54 C56 C61 113.5(6) . . ?
C54 C56 H56A 108.9 . . ?
C61 C56 H56A 108.9 . . ?
C54 C56 H56B 108.9 . . ?
C61 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C62 C61 C36 110.8(5) . . ?
C62 C61 C56 108.1(5) . . ?
C36 C61 C56 106.9(5) . . ?
C62 C61 H61 110.3 . . ?
C36 C61 H61 110.3 . . ?
C56 C61 H61 110.3 . . ?
O64 C62 O63 117.9(7) . . ?
O64 C62 C61 123.0(7) . . ?
O63 C62 C61 118.9(7) . . ?
O64 C62 Tl1 61.6(4) . . ?
O63 C62 Tl1 56.8(4) . . ?
C61 C62 Tl1 174.6(4) . . ?
C62 O63 Tl1 97.4(5) . . ?
C62 O64 Tl1 93.2(5) . . ?
C76 C71 C72 120.8(6) . . ?
C76 C71 C17 121.9(6) . . ?
C72 C71 C17 117.3(5) . . ?
C71 C72 C73 120.0(6) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
O77 C73 C74 116.4(6) . . ?
O77 C73 C72 124.8(6) . . ?
C74 C73 C72 118.8(6) . . ?
C75 C74 C73 121.0(6) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
O79 C75 C74 115.3(5) . . ?
O79 C75 C76 125.0(6) . . ?
C74 C75 C76 119.7(6) . . ?
C71 C76 C75 119.7(6) . . ?
C71 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C73 O77 C78 117.6(5) . . ?
O77 C78 H78A 109.5 . . ?
O77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
O77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 O79 C80 117.5(5) . . ?
O79 C80 H80A 109.5 . . ?
O79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
O79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C86 C81 C82 120.8(5) . . ?
C86 C81 C7 117.7(5) . . ?
C82 C81 C7 121.6(5) . . ?
C81 C82 C83 118.4(6) . . ?
C81 C82 H82 120.8 . . ?
C83 C82 H82 120.8 . . ?
O87 C83 C82 123.6(6) . . ?
O87 C83 C84 115.8(5) . . ?
C82 C83 C84 120.5(6) . . ?
C85 C84 C83 119.9(6) . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C85 O89 116.0(5) . . ?
C84 C85 C86 120.5(6) . . ?
O89 C85 C86 123.5(6) . . ?
C81 C86 C85 119.9(6) . . ?
C81 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C83 O87 C88 117.8(5) . . ?
O87 C88 H88A 109.5 . . ?
O87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
O87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 O89 C90 118.1(5) . . ?
O89 C90 H90A 109.5 . . ?
O89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
O89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18 N1 C1 C2 178.4(6) . . . . ?
Tl1 N1 C1 C2 22.0(8) . . . . ?
C18 N1 C1 C20 -3.0(7) . . . . ?
Tl1 N1 C1 C20 -159.3(4) . . . . ?
N1 C1 C2 C3 0.5(10) . . . . ?
C20 C1 C2 C3 -177.9(6) . . . . ?
N1 C1 C2 C21 -176.5(5) . . . . ?
C20 C1 C2 C21 5.1(9) . . . . ?
C6 N2 C3 C2 -172.8(5) . . . . ?
Tl1 N2 C3 C2 -28.4(7) . . . . ?
C6 N2 C3 C4 3.5(6) . . . . ?
Tl1 N2 C3 C4 148.0(4) . . . . ?
C1 C2 C3 N2 3.3(10) . . . . ?
C21 C2 C3 N2 -179.8(5) . . . . ?
C1 C2 C3 C4 -172.6(6) . . . . ?
C21 C2 C3 C4 4.4(9) . . . . ?
N2 C3 C4 C5 -2.2(7) . . . . ?
C2 C3 C4 C5 174.2(6) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 N2 C6 C7 176.6(6) . . . . ?
Tl1 N2 C6 C7 31.3(8) . . . . ?
C3 N2 C6 C5 -3.5(6) . . . . ?
Tl1 N2 C6 C5 -148.8(4) . . . . ?
C4 C5 C6 N2 2.1(7) . . . . ?
C4 C5 C6 C7 -178.0(6) . . . . ?
N2 C6 C7 C8 0.3(11) . . . . ?
C5 C6 C7 C8 -179.6(6) . . . . ?
N2 C6 C7 C81 -173.9(6) . . . . ?
C5 C6 C7 C81 6.2(10) . . . . ?
C11 N3 C8 C7 175.3(6) . . . . ?
Tl1 N3 C8 C7 -20.0(8) . . . . ?
C11 N3 C8 C9 0.0(6) . . . . ?
Tl1 N3 C8 C9 164.7(4) . . . . ?
C6 C7 C8 N3 -7.4(11) . . . . ?
C81 C7 C8 N3 166.9(6) . . . . ?
C6 C7 C8 C9 167.1(6) . . . . ?
C81 C7 C8 C9 -18.6(9) . . . . ?
N3 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 -175.1(6) . . . . ?
C8 C9 C10 C11 -0.4(7) . . . . ?
C8 N3 C11 C12 -178.6(5) . . . . ?
Tl1 N3 C11 C12 17.5(8) . . . . ?
C8 N3 C11 C10 -0.3(6) . . . . ?
Tl1 N3 C11 C10 -164.2(4) . . . . ?
C9 C10 C11 N3 0.4(7) . . . . ?
C9 C10 C11 C12 178.7(6) . . . . ?
N3 C11 C12 C13 0.2(9) . . . . ?
C10 C11 C12 C13 -177.8(6) . . . . ?
N3 C11 C12 C41 -179.9(5) . . . . ?
C10 C11 C12 C41 2.1(8) . . . . ?
C16 N4 C13 C12 -178.6(5) . . . . ?
Tl1 N4 C13 C12 -14.9(8) . . . . ?
C16 N4 C13 C14 1.3(6) . . . . ?
Tl1 N4 C13 C14 165.0(4) . . . . ?
C11 C12 C13 N4 -1.5(9) . . . . ?
C41 C12 C13 N4 178.6(5) . . . . ?
C11 C12 C13 C14 178.6(6) . . . . ?
C41 C12 C13 C14 -1.2(8) . . . . ?
N4 C13 C14 C15 -0.1(7) . . . . ?
C12 C13 C14 C15 179.8(6) . . . . ?
C13 C14 C15 C16 -1.1(7) . . . . ?
C13 N4 C16 C17 -177.1(6) . . . . ?
Tl1 N4 C16 C17 18.6(8) . . . . ?
C13 N4 C16 C15 -2.0(6) . . . . ?
Tl1 N4 C16 C15 -166.3(4) . . . . ?
C14 C15 C16 N4 2.0(7) . . . . ?
C14 C15 C16 C17 177.1(6) . . . . ?
N4 C16 C17 C18 8.8(10) . . . . ?
C15 C16 C17 C18 -165.5(6) . . . . ?
N4 C16 C17 C71 -173.6(5) . . . . ?
C15 C16 C17 C71 12.1(9) . . . . ?
C1 N1 C18 C17 179.8(6) . . . . ?
Tl1 N1 C18 C17 -24.4(8) . . . . ?
C1 N1 C18 C19 1.9(7) . . . . ?
Tl1 N1 C18 C19 157.6(4) . . . . ?
C16 C17 C18 N1 -5.9(10) . . . . ?
C71 C17 C18 N1 176.6(6) . . . . ?
C16 C17 C18 C19 171.7(6) . . . . ?
C71 C17 C18 C19 -5.8(10) . . . . ?
N1 C18 C19 C20 0.0(8) . . . . ?
C17 C18 C19 C20 -177.9(6) . . . . ?
C18 C19 C20 C1 -1.9(8) . . . . ?
N1 C1 C20 C19 3.0(7) . . . . ?
C2 C1 C20 C19 -178.3(6) . . . . ?
C1 C2 C21 C22 -99.2(7) . . . . ?
C3 C2 C21 C22 83.4(7) . . . . ?
C1 C2 C21 C26 78.4(7) . . . . ?
C3 C2 C21 C26 -99.0(6) . . . . ?
C26 C21 C22 C23 -2.3(8) . . . . ?
C2 C21 C22 C23 175.4(5) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C25 2.1(9) . . . . ?
C23 C24 C25 C26 -2.7(9) . . . . ?
C24 C25 C26 N27 178.9(5) . . . . ?
C24 C25 C26 C21 0.8(9) . . . . ?
C22 C21 C26 C25 1.7(8) . . . . ?
C2 C21 C26 C25 -176.1(5) . . . . ?
C22 C21 C26 N27 -176.6(5) . . . . ?
C2 C21 C26 N27 5.7(8) . . . . ?
C25 C26 N27 C28 9.6(10) . . . . ?
C21 C26 N27 C28 -172.2(6) . . . . ?
C26 N27 C28 O29 -3.7(12) . . . . ?
C26 N27 C28 C30 179.1(5) . . . . ?
O29 C28 C30 C31 35.6(10) . . . . ?
N27 C28 C30 C31 -147.2(6) . . . . ?
O29 C28 C30 C35 -141.3(7) . . . . ?
N27 C28 C30 C35 36.0(9) . . . . ?
C35 C30 C31 C32 -2.0(10) . . . . ?
C28 C30 C31 C32 -179.0(7) . . . . ?
C30 C31 C32 C33 1.2(11) . . . . ?
C31 C32 C33 C34 0.7(11) . . . . ?
C32 C33 C34 C35 -1.8(10) . . . . ?
C32 C33 C34 C36 173.9(6) . . . . ?
C33 C34 C35 C30 1.1(10) . . . . ?
C36 C34 C35 C30 -174.7(6) . . . . ?
C31 C30 C35 C34 0.8(10) . . . . ?
C28 C30 C35 C34 177.7(6) . . . . ?
C35 C34 C36 C61 -97.2(7) . . . . ?
C33 C34 C36 C61 87.2(8) . . . . ?
C11 C12 C41 C42 -109.5(6) . . . . ?
C13 C12 C41 C42 70.4(7) . . . . ?
C11 C12 C41 C46 72.3(7) . . . . ?
C13 C12 C41 C46 -107.8(6) . . . . ?
C46 C41 C42 C43 2.5(8) . . . . ?
C12 C41 C42 C43 -175.7(5) . . . . ?
C41 C42 C43 C44 -3.7(9) . . . . ?
C42 C43 C44 C45 3.0(9) . . . . ?
C43 C44 C45 C46 -1.3(9) . . . . ?
C44 C45 C46 N47 177.4(5) . . . . ?
C44 C45 C46 C41 0.0(8) . . . . ?
C42 C41 C46 C45 -0.6(8) . . . . ?
C12 C41 C46 C45 177.6(5) . . . . ?
C42 C41 C46 N47 -178.1(5) . . . . ?
C12 C41 C46 N47 0.1(8) . . . . ?
C45 C46 N47 C48 -8.2(10) . . . . ?
C41 C46 N47 C48 169.2(7) . . . . ?
C46 N47 C48 O49 -10.3(13) . . . . ?
C46 N47 C48 C50 178.3(6) . . . . ?
O49 C48 C50 C51 8.5(11) . . . . ?
N47 C48 C50 C51 -179.9(6) . . . . ?
O49 C48 C50 C55 -178.2(8) . . . . ?
N47 C48 C50 C55 -6.5(11) . . . . ?
C55 C50 C51 C52 5.2(10) . . . . ?
C48 C50 C51 C52 178.9(6) . . . . ?
C50 C51 C52 C53 -2.2(10) . . . . ?
C51 C52 C53 C54 -1.7(10) . . . . ?
C52 C53 C54 C55 2.4(10) . . . . ?
C52 C53 C54 C56 -178.9(6) . . . . ?
C53 C54 C55 C50 0.6(10) . . . . ?
C56 C54 C55 C50 -178.0(6) . . . . ?
C51 C50 C55 C54 -4.5(10) . . . . ?
C48 C50 C55 C54 -177.6(6) . . . . ?
C55 C54 C56 C61 76.8(8) . . . . ?
C53 C54 C56 C61 -101.7(7) . . . . ?
C34 C36 C61 C62 61.3(8) . . . . ?
C34 C36 C61 C56 178.9(6) . . . . ?
C54 C56 C61 C62 -92.7(7) . . . . ?
C54 C56 C61 C36 147.9(6) . . . . ?
C36 C61 C62 O64 44.7(9) . . . . ?
C56 C61 C62 O64 -72.1(8) . . . . ?
C36 C61 C62 O63 -131.8(7) . . . . ?
C56 C61 C62 O63 111.4(7) . . . . ?
O64 C62 O63 Tl1 7.2(8) . . . . ?
C61 C62 O63 Tl1 -176.2(4) . . . . ?
O63 C62 O64 Tl1 -6.8(7) . . . . ?
C61 C62 O64 Tl1 176.7(5) . . . . ?
C18 C17 C71 C76 64.9(8) . . . . ?
C16 C17 C71 C76 -112.8(6) . . . . ?
C18 C17 C71 C72 -116.1(6) . . . . ?
C16 C17 C71 C72 66.1(7) . . . . ?
C76 C71 C72 C73 -0.5(8) . . . . ?
C17 C71 C72 C73 -179.5(5) . . . . ?
C71 C72 C73 O77 179.0(5) . . . . ?
C71 C72 C73 C74 0.6(8) . . . . ?
O77 C73 C74 C75 -179.0(5) . . . . ?
C72 C73 C74 C75 -0.5(8) . . . . ?
C73 C74 C75 O79 179.4(5) . . . . ?
C73 C74 C75 C76 0.2(9) . . . . ?
C72 C71 C76 C75 0.3(8) . . . . ?
C17 C71 C76 C75 179.2(5) . . . . ?
O79 C75 C76 C71 -179.2(5) . . . . ?
C74 C75 C76 C71 -0.1(8) . . . . ?
C74 C73 O77 C78 174.6(5) . . . . ?
C72 C73 O77 C78 -3.8(8) . . . . ?
C74 C75 O79 C80 179.4(5) . . . . ?
C76 C75 O79 C80 -1.5(8) . . . . ?
C6 C7 C81 C86 116.5(6) . . . . ?
C8 C7 C81 C86 -58.3(8) . . . . ?
C6 C7 C81 C82 -63.9(8) . . . . ?
C8 C7 C81 C82 121.3(6) . . . . ?
C86 C81 C82 C83 -1.2(8) . . . . ?
C7 C81 C82 C83 179.1(5) . . . . ?
C81 C82 C83 O87 179.7(5) . . . . ?
C81 C82 C83 C84 -0.3(8) . . . . ?
O87 C83 C84 C85 -178.3(5) . . . . ?
C82 C83 C84 C85 1.7(8) . . . . ?
C83 C84 C85 O89 178.1(5) . . . . ?
C83 C84 C85 C86 -1.5(8) . . . . ?
C82 C81 C86 C85 1.4(8) . . . . ?
C7 C81 C86 C85 -178.9(5) . . . . ?
C84 C85 C86 C81 -0.1(8) . . . . ?
O89 C85 C86 C81 -179.7(5) . . . . ?
C82 C83 O87 C88 -13.8(8) . . . . ?
C84 C83 O87 C88 166.3(5) . . . . ?
C84 C85 O89 C90 -177.0(6) . . . . ?
C86 C85 O89 C90 2.6(8) . . . . ?

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#===END OF CIF FILE FOR VN324                                                #
#----------------------------------------------------------------------------#
