# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BTMEA-bpe
_database_code_depnum_ccdc_archive 'CCDC 2059424'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-10-14T17:00:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C32 H26 N2 Te2'
_chemical_formula_moiety         'C20 H14 Te2, C12 H12 N2'
_chemical_formula_weight         693.75

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6599(7)
_cell_length_b                   24.9103(15)
_cell_length_c                   11.7016(8)
_cell_angle_alpha                90
_cell_angle_beta                 113.683(2)
_cell_angle_gamma                90
_cell_volume                     2845.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6379
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      24.51
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344

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

_exptl_absorpt_coefficient_mu    2.072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_T_max  0.780

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6579  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8824                          #
#------------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.074471
_diffrn_orient_matrix_ub_12      0.023052
_diffrn_orient_matrix_ub_13      -0.059425
_diffrn_orient_matrix_ub_21      -0.05251
_diffrn_orient_matrix_ub_22      -0.003575
_diffrn_orient_matrix_ub_23      0.053766
_diffrn_orient_matrix_ub_31      0.046799
_diffrn_orient_matrix_ub_32      0.032671
_diffrn_orient_matrix_ub_33      0.047813
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_number            21215
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             6490
_reflns_number_gt                4174
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+5.7083P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6490
_refine_ls_number_parameters     324
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.118
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 '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'
Te Te -0.5308 1.6751 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9705(5) 0.30375(19) 1.0552(4) 0.0446(12) Uani 1 1 d . . . . .
C2 C 1.0942(5) 0.2807(2) 1.1218(5) 0.0574(14) Uani 1 1 d . . . . .
H2 H 1.1578 0.2778 1.0862 0.069 Uiso 1 1 calc R U . . .
C3 C 1.1283(6) 0.2609(2) 1.2444(6) 0.0626(16) Uani 1 1 d . . . . .
H3 H 1.2139 0.2457 1.2885 0.075 Uiso 1 1 calc R U . . .
C4 C 1.0373(6) 0.2641(2) 1.2969(5) 0.0589(15) Uani 1 1 d . . . . .
H4 H 1.0622 0.2518 1.3781 0.071 Uiso 1 1 calc R U . . .
C5 C 0.9043(5) 0.28581(19) 1.2317(4) 0.0458(12) Uani 1 1 d . . . . .
C6 C 0.8690(5) 0.30646(17) 1.1081(4) 0.0392(11) Uani 1 1 d . . . . .
C7 C 0.7379(5) 0.32701(18) 1.0428(4) 0.0382(11) Uani 1 1 d . . . . .
H7 H 0.7157 0.341 0.9633 0.046 Uiso 1 1 calc R U . . .
C8 C 0.8059(6) 0.2863(2) 1.2811(5) 0.0516(13) Uani 1 1 d . . . . .
H8 H 0.8287 0.2729 1.3611 0.062 Uiso 1 1 calc R U . . .
C9 C 0.5018(5) 0.3464(2) 1.0233(5) 0.0464(12) Uani 1 1 d . . . . .
C10 C 0.6396(5) 0.32726(18) 1.0918(4) 0.0414(11) Uani 1 1 d . . . . .
C11 C 0.6744(6) 0.3062(2) 1.2154(5) 0.0506(13) Uani 1 1 d . . . . .
C12 C 0.5732(6) 0.3065(3) 1.2666(5) 0.0644(16) Uani 1 1 d . . . . .
H12 H 0.5953 0.2935 1.3469 0.077 Uiso 1 1 calc R U . . .
C13 C 0.4465(7) 0.3252(3) 1.2002(6) 0.0714(17) Uani 1 1 d . . . . .
H13 H 0.3825 0.3253 1.2356 0.086 Uiso 1 1 calc R U . . .
C14 C 0.4084(6) 0.3449(2) 1.0768(5) 0.0628(15) Uani 1 1 d . . . . .
H14 H 0.3193 0.3568 1.0318 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9388(5) 0.3250(2) 0.9333(5) 0.0473(12) Uani 1 1 d . . . . .
C16 C 0.9153(6) 0.3435(3) 0.8338(5) 0.0623(15) Uani 1 1 d . . . . .
C17 C 0.4609(5) 0.3668(2) 0.8986(5) 0.0468(12) Uani 1 1 d . . . . .
C18 C 0.4229(5) 0.3821(2) 0.7939(5) 0.0549(14) Uani 1 1 d . . . . .
C19 C 1.0127(9) 0.3350(3) 0.6260(8) 0.111(3) Uani 1 1 d . . . . .
H19A H 1.1015 0.341 0.6912 0.167 Uiso 1 1 calc R U . . .
H19B H 1.0132 0.3458 0.5475 0.167 Uiso 1 1 calc R U . . .
H19C H 0.9904 0.2975 0.6229 0.167 Uiso 1 1 calc R U . . .
C20A C 0.414(2) 0.3408(6) 0.5398(13) 0.093(6) Uani 0.65(2) 1 d . . P . .
H20A H 0.5013 0.3469 0.5375 0.139 Uiso 0.65(2) 1 calc R U P . .
H20B H 0.4191 0.3105 0.5926 0.139 Uiso 0.65(2) 1 calc R U P . .
H20C H 0.347 0.3336 0.457 0.139 Uiso 0.65(2) 1 calc R U P . .
C20B C 0.333(4) 0.3370(12) 0.544(3) 0.093(6) Uani 0.35(2) 1 d . . P . .
H20D H 0.2989 0.3387 0.4546 0.139 Uiso 0.35(2) 1 calc R U P . .
H20E H 0.4199 0.3194 0.5767 0.139 Uiso 0.35(2) 1 calc R U P . .
H20F H 0.269 0.3173 0.5671 0.139 Uiso 0.35(2) 1 calc R U P . .
C21 C 0.6947(8) 0.4361(3) 0.3462(6) 0.0731(17) Uani 1 1 d . . . . .
H21 H 0.6232 0.4258 0.3678 0.088 Uiso 1 1 calc R U . . .
C22 C 0.6628(7) 0.4599(2) 0.2332(6) 0.0713(17) Uani 1 1 d . . . . .
H22 H 0.5715 0.4646 0.1792 0.086 Uiso 1 1 calc R U . . .
C23 C 0.7645(7) 0.4770(3) 0.1989(6) 0.079(2) Uani 1 1 d . U . . .
C24 C 0.8972(8) 0.4702(4) 0.2857(7) 0.107(3) Uani 1 1 d . U . . .
H24 H 0.9708 0.4827 0.2697 0.129 Uiso 1 1 calc R U . . .
C25 C 0.9186(8) 0.4445(4) 0.3966(7) 0.106(3) Uani 1 1 d . . . . .
H25 H 1.0085 0.4395 0.4535 0.128 Uiso 1 1 calc R U . . .
C26 C 0.7316(8) 0.5037(4) 0.0734(7) 0.105(2) Uani 1 1 d . . . . .
H26A H 0.6407 0.4923 0.017 0.127 Uiso 1 1 calc R U . . .
H26B H 0.728 0.5422 0.0844 0.127 Uiso 1 1 calc R U . . .
C27 C 0.8205(8) 0.4939(4) 0.0160(7) 0.105(2) Uani 1 1 d . . . . .
H27A H 0.8274 0.4553 0.0087 0.127 Uiso 1 1 calc R U . . .
H27B H 0.9105 0.5068 0.0709 0.127 Uiso 1 1 calc R U . . .
C28 C 0.6751(7) 0.5139(3) -0.3318(6) 0.0758(19) Uani 1 1 d . . . . .
H28 H 0.6188 0.4948 -0.4019 0.091 Uiso 1 1 calc R U . . .
C29 C 0.7001(7) 0.4923(3) -0.2164(6) 0.0721(17) Uani 1 1 d . . . . .
H29 H 0.6592 0.46 -0.2103 0.087 Uiso 1 1 calc R U . . .
C30 C 0.7852(6) 0.5182(3) -0.1110(5) 0.0593(15) Uani 1 1 d . . . . .
C31 C 0.8384(6) 0.5667(3) -0.1289(6) 0.0659(16) Uani 1 1 d . . . . .
H31 H 0.895 0.5868 -0.0606 0.079 Uiso 1 1 calc R U . . .
C32 C 0.8073(7) 0.5848(2) -0.2471(6) 0.0639(15) Uani 1 1 d . . . . .
H32 H 0.8465 0.617 -0.2563 0.077 Uiso 1 1 calc R U . . .
N1 N 0.8202(7) 0.4269(2) 0.4263(5) 0.0787(16) Uani 1 1 d . . . . .
N2 N 0.7256(5) 0.5599(2) -0.3494(4) 0.0613(12) Uani 1 1 d . . . . .
Te1 Te 0.86542(5) 0.38005(2) 0.66223(4) 0.07778(17) Uani 1 1 d . . . . .
Te2 Te 0.35280(4) 0.41114(2) 0.61298(3) 0.05763(14) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.361(7) . ?
C1 C15 1.428(7) . ?
C1 C6 1.448(7) . ?
C2 C3 1.419(8) . ?
C2 H2 0.93 . ?
C3 C4 1.343(8) . ?
C3 H3 0.93 . ?
C4 C5 1.420(7) . ?
C4 H4 0.93 . ?
C5 C8 1.385(7) . ?
C5 C6 1.436(6) . ?
C6 C7 1.394(6) . ?
C7 C10 1.382(7) . ?
C7 H7 0.93 . ?
C8 C11 1.391(7) . ?
C8 H8 0.93 . ?
C9 C14 1.373(7) . ?
C9 C17 1.438(7) . ?
C9 C10 1.442(7) . ?
C10 C11 1.441(7) . ?
C11 C12 1.429(7) . ?
C12 C13 1.342(8) . ?
C12 H12 0.93 . ?
C13 C14 1.421(8) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C16 1.182(7) . ?
C16 Te1 2.071(6) . ?
C17 C18 1.188(7) . ?
C18 Te2 2.072(6) . ?
C19 Te1 2.107(7) . ?
C19 H19A 0.96 . ?
C19 H19B 0.96 . ?
C19 H19C 0.96 . ?
C20A Te2 2.161(14) . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C20B Te2 1.99(3) . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C21 N1 1.308(8) . ?
C21 C22 1.363(9) . ?
C21 H21 0.93 . ?
C22 C23 1.366(9) . ?
C22 H22 0.93 . ?
C23 C24 1.381(9) . ?
C23 C26 1.520(8) . ?
C24 C25 1.381(9) . ?
C24 H24 0.93 . ?
C25 N1 1.308(9) . ?
C25 H25 0.93 . ?
C26 C27 1.385(9) . ?
C26 H26A 0.97 . ?
C26 H26B 0.97 . ?
C27 C30 1.506(8) . ?
C27 H27A 0.97 . ?
C27 H27B 0.97 . ?
C28 N2 1.315(8) . ?
C28 C29 1.377(8) . ?
C28 H28 0.93 . ?
C29 C30 1.365(8) . ?
C29 H29 0.93 . ?
C30 C31 1.387(8) . ?
C31 C32 1.364(8) . ?
C31 H31 0.93 . ?
C32 N2 1.320(7) . ?
C32 H32 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C15 121.0(5) . . ?
C2 C1 C6 119.6(5) . . ?
C15 C1 C6 119.5(4) . . ?
C1 C2 C3 121.4(6) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C8 C5 C4 122.7(5) . . ?
C8 C5 C6 118.8(4) . . ?
C4 C5 C6 118.5(5) . . ?
C7 C6 C5 118.9(4) . . ?
C7 C6 C1 122.6(4) . . ?
C5 C6 C1 118.4(4) . . ?
C10 C7 C6 122.3(4) . . ?
C10 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C5 C8 C11 122.4(5) . . ?
C5 C8 H8 118.8 . . ?
C11 C8 H8 118.8 . . ?
C14 C9 C17 119.5(5) . . ?
C14 C9 C10 120.1(5) . . ?
C17 C9 C10 120.5(5) . . ?
C7 C10 C11 118.8(4) . . ?
C7 C10 C9 122.9(4) . . ?
C11 C10 C9 118.2(5) . . ?
C8 C11 C12 122.3(5) . . ?
C8 C11 C10 118.8(5) . . ?
C12 C11 C10 119.0(5) . . ?
C13 C12 C11 120.9(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 120.6(5) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C1 178.2(6) . . ?
C15 C16 Te1 175.9(6) . . ?
C18 C17 C9 177.2(6) . . ?
C17 C18 Te2 177.8(5) . . ?
Te1 C19 H19A 109.5 . . ?
Te1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Te1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Te2 C20A H20A 109.5 . . ?
Te2 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
Te2 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Te2 C20B H20D 109.5 . . ?
Te2 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
Te2 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N1 C21 C22 123.8(7) . . ?
N1 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 116.5(6) . . ?
C22 C23 C26 121.2(6) . . ?
C24 C23 C26 122.3(7) . . ?
C25 C24 C23 118.8(7) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
N1 C25 C24 123.9(7) . . ?
N1 C25 H25 118 . . ?
C24 C25 H25 118 . . ?
C27 C26 C23 117.0(6) . . ?
C27 C26 H26A 108 . . ?
C23 C26 H26A 108 . . ?
C27 C26 H26B 108 . . ?
C23 C26 H26B 108 . . ?
H26A C26 H26B 107.3 . . ?
C26 C27 C30 117.3(6) . . ?
C26 C27 H27A 108 . . ?
C30 C27 H27A 108 . . ?
C26 C27 H27B 108 . . ?
C30 C27 H27B 108 . . ?
H27A C27 H27B 107.2 . . ?
N2 C28 C29 124.3(6) . . ?
N2 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
C30 C29 C28 119.9(6) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 116.1(5) . . ?
C29 C30 C27 120.9(6) . . ?
C31 C30 C27 123.0(6) . . ?
C32 C31 C30 119.6(6) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N2 C32 C31 124.5(6) . . ?
N2 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C25 N1 C21 116.7(6) . . ?
C28 N2 C32 115.6(5) . . ?
C16 Te1 C19 92.2(3) . . ?
C20B Te2 C18 91.6(8) . . ?
C20B Te2 C20A 24.3(10) . . ?
C18 Te2 C20A 94.5(4) . . ?

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
C15 C1 C2 C3 178.1(5) . . . . ?
C6 C1 C2 C3 -2.4(8) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C8 175.7(5) . . . . ?
C3 C4 C5 C6 -2.3(8) . . . . ?
C8 C5 C6 C7 0.9(7) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
C8 C5 C6 C1 -177.5(4) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
C2 C1 C6 C7 -176.6(5) . . . . ?
C15 C1 C6 C7 2.8(7) . . . . ?
C2 C1 C6 C5 1.7(7) . . . . ?
C15 C1 C6 C5 -178.8(4) . . . . ?
C5 C6 C7 C10 -1.3(7) . . . . ?
C1 C6 C7 C10 177.0(4) . . . . ?
C4 C5 C8 C11 -178.1(5) . . . . ?
C6 C5 C8 C11 -0.1(8) . . . . ?
C6 C7 C10 C11 0.8(7) . . . . ?
C6 C7 C10 C9 -177.4(4) . . . . ?
C14 C9 C10 C7 179.1(5) . . . . ?
C17 C9 C10 C7 -0.5(7) . . . . ?
C14 C9 C10 C11 0.9(7) . . . . ?
C17 C9 C10 C11 -178.8(4) . . . . ?
C5 C8 C11 C12 179.8(5) . . . . ?
C5 C8 C11 C10 -0.4(8) . . . . ?
C7 C10 C11 C8 0.1(7) . . . . ?
C9 C10 C11 C8 178.3(5) . . . . ?
C7 C10 C11 C12 179.9(5) . . . . ?
C9 C10 C11 C12 -1.9(7) . . . . ?
C8 C11 C12 C13 -179.0(6) . . . . ?
C10 C11 C12 C13 1.2(9) . . . . ?
C11 C12 C13 C14 0.5(10) . . . . ?
C17 C9 C14 C13 -179.6(5) . . . . ?
C10 C9 C14 C13 0.8(8) . . . . ?
C12 C13 C14 C9 -1.6(10) . . . . ?
N1 C21 C22 C23 -1.8(11) . . . . ?
C21 C22 C23 C24 -1.9(11) . . . . ?
C21 C22 C23 C26 180.0(7) . . . . ?
C22 C23 C24 C25 3.3(13) . . . . ?
C26 C23 C24 C25 -178.6(8) . . . . ?
C23 C24 C25 N1 -1.3(15) . . . . ?
C22 C23 C26 C27 -145.7(9) . . . . ?
C24 C23 C26 C27 36.3(13) . . . . ?
C23 C26 C27 C30 177.4(7) . . . . ?
N2 C28 C29 C30 -1.8(11) . . . . ?
C28 C29 C30 C31 1.9(9) . . . . ?
C28 C29 C30 C27 -176.6(6) . . . . ?
C26 C27 C30 C29 -86.2(10) . . . . ?
C26 C27 C30 C31 95.4(10) . . . . ?
C29 C30 C31 C32 -1.8(9) . . . . ?
C27 C30 C31 C32 176.6(6) . . . . ?
C30 C31 C32 N2 1.7(10) . . . . ?
C24 C25 N1 C21 -2.3(13) . . . . ?
C22 C21 N1 C25 3.8(11) . . . . ?
C29 C28 N2 C32 1.5(10) . . . . ?
C31 C32 N2 C28 -1.5(9) . . . . ?

####################################################################### 
# 
# 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_BTMEA-azopy
_database_code_depnum_ccdc_archive 'CCDC 2059426'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-11-04T15:14:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C30 H22 N4 Te2'
_chemical_formula_moiety         'C20 H14 Te2, C10 H8 N4'
_chemical_formula_weight         693.71

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.8282(19)
_cell_length_b                   24.258(4)
_cell_length_c                   11.763(2)
_cell_angle_alpha                90
_cell_angle_beta                 115.480(6)
_cell_angle_gamma                90
_cell_volume                     2789.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9667
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      27.57
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1336

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

_exptl_absorpt_coefficient_mu    2.116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  0.938

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5780  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.7752                          #
#------------------------------------------------------------------------------#

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.42
_diffrn_orient_matrix_ub_11      -0.084809
_diffrn_orient_matrix_ub_12      0.015025
_diffrn_orient_matrix_ub_13      0.002472
_diffrn_orient_matrix_ub_21      -0.04536
_diffrn_orient_matrix_ub_22      0.001394
_diffrn_orient_matrix_ub_23      -0.094105
_diffrn_orient_matrix_ub_31      -0.034864
_diffrn_orient_matrix_ub_32      -0.038363
_diffrn_orient_matrix_ub_33      -0.002452
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_number            34265
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_reflns_Friedel_coverage         0
_reflns_number_total             6342
_reflns_number_gt                4997
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+22.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6342
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.099
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_restrained_S_all      1.24
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.119

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 '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'
Te Te -0.5308 1.6751 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6029(8) 0.3283(3) 1.0747(7) 0.0448(17) Uani 1 1 d . . . . .
C2 C 0.4629(8) 0.3475(4) 1.0064(7) 0.0519(19) Uani 1 1 d . . . . .
C3 C 0.3737(10) 0.3451(4) 1.0602(9) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.2845 0.3576 1.0151 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4137(11) 0.3240(5) 1.1821(10) 0.081(3) Uani 1 1 d . . . . .
H4 H 0.3507 0.3233 1.2164 0.097 Uiso 1 1 calc R U . . .
C5 C 0.5395(11) 0.3051(5) 1.2498(9) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.5631 0.2914 1.3303 0.087 Uiso 1 1 calc R U . . .
C6 C 0.6398(9) 0.3057(4) 1.1995(7) 0.0527(19) Uani 1 1 d . . . . .
C7 C 0.7726(9) 0.2867(4) 1.2667(7) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.7979 0.2732 1.3476 0.068 Uiso 1 1 calc R U . . .
C8 C 0.8702(9) 0.2870(3) 1.2182(7) 0.053(2) Uani 1 1 d . . . . .
C9 C 1.0024(9) 0.2662(4) 1.2850(9) 0.066(3) Uani 1 1 d . . . . .
H9 H 1.0289 0.2533 1.3666 0.079 Uiso 1 1 calc R U . . .
C10 C 1.0936(10) 0.2642(4) 1.2331(10) 0.073(3) Uani 1 1 d . . . . .
H10 H 1.1804 0.2495 1.2786 0.087 Uiso 1 1 calc R U . . .
C11 C 1.0553(9) 0.2848(4) 1.1092(9) 0.065(2) Uani 1 1 d . . . . .
H11 H 1.1174 0.2829 1.0741 0.078 Uiso 1 1 calc R U . . .
C12 C 0.9296(8) 0.3074(3) 1.0410(7) 0.0494(18) Uani 1 1 d . . . . .
C13 C 0.8313(8) 0.3094(3) 1.0938(7) 0.0447(16) Uani 1 1 d . . . . .
C14 C 0.6994(8) 0.3297(3) 1.0273(7) 0.0453(17) Uani 1 1 d . . . . .
H14 H 0.6752 0.3448 0.9479 0.054 Uiso 1 1 calc R U . . .
C15 C 0.4219(8) 0.3690(3) 0.8826(8) 0.0495(18) Uani 1 1 d . . . . .
C16 C 0.3887(8) 0.3858(4) 0.7777(9) 0.058(2) Uani 1 1 d . . . . .
C17A C 0.391(4) 0.3431(9) 0.534(2) 0.102(9) Uani 0.65(3) 1 d D . P . .
H17A H 0.4812 0.3484 0.5404 0.152 Uiso 0.65(3) 1 calc R U P . .
H17B H 0.3909 0.3124 0.5861 0.152 Uiso 0.65(3) 1 calc R U P . .
H17C H 0.3285 0.3357 0.4484 0.152 Uiso 0.65(3) 1 calc R U P . .
C17B C 0.294(6) 0.3358(14) 0.527(4) 0.102(9) Uani 0.35(3) 1 d D . P . .
H17D H 0.2626 0.3368 0.4368 0.152 Uiso 0.35(3) 1 calc R U P . .
H17E H 0.3781 0.3152 0.5636 0.152 Uiso 0.35(3) 1 calc R U P . .
H17F H 0.2265 0.3184 0.5466 0.152 Uiso 0.35(3) 1 calc R U P . .
C18 C 0.8942(8) 0.3294(4) 0.9169(8) 0.055(2) Uani 1 1 d . . . . .
C19 C 0.8693(9) 0.3475(5) 0.8171(9) 0.067(2) Uani 1 1 d . . . . .
C20A C 1.020(6) 0.362(4) 0.670(8) 0.101(9) Uani 0.27(7) 1 d D . P . .
H20A H 1.0337 0.3743 0.5981 0.152 Uiso 0.27(7) 1 calc R U P . .
H20B H 1.0863 0.3793 0.7444 0.152 Uiso 0.27(7) 1 calc R U P . .
H20C H 1.0305 0.3228 0.6774 0.152 Uiso 0.27(7) 1 calc R U P . .
C20B C 0.980(3) 0.3396(15) 0.619(3) 0.101(9) Uani 0.73(7) 1 d D . P . .
H20D H 0.9792 0.35 0.5401 0.152 Uiso 0.73(7) 1 calc R U P . .
H20E H 1.0671 0.348 0.6863 0.152 Uiso 0.73(7) 1 calc R U P . .
H20F H 0.9626 0.3007 0.6187 0.152 Uiso 0.73(7) 1 calc R U P . .
C21 C 0.6731(12) 0.4371(4) 0.3161(10) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.5991 0.4261 0.331 0.089 Uiso 1 1 calc R U . . .
C22 C 0.6477(11) 0.4584(4) 0.1994(9) 0.066(2) Uani 1 1 d . . . . .
H22 H 0.5584 0.4613 0.1374 0.079 Uiso 1 1 calc R U . . .
C23 C 0.7534(10) 0.4748(4) 0.1759(8) 0.058(2) Uani 1 1 d . . . . .
C24 C 0.8825(11) 0.4728(5) 0.2700(10) 0.081(3) Uani 1 1 d . . . . .
H24 H 0.957 0.4863 0.259 0.098 Uiso 1 1 calc R U . . .
C25 C 0.8979(12) 0.4496(6) 0.3836(10) 0.090(4) Uani 1 1 d . . . . .
H25 H 0.9861 0.4465 0.4474 0.108 Uiso 1 1 calc R U . . .
C26 C 0.7866(9) 0.5244(4) -0.0918(8) 0.057(2) Uani 1 1 d . . . . .
C27 C 0.8706(9) 0.5625(4) -0.1096(9) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.9453 0.5768 -0.0409 0.077 Uiso 1 1 calc R U . . .
C28 C 0.8433(11) 0.5791(4) -0.2288(10) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.8977 0.6065 -0.2394 0.085 Uiso 1 1 calc R U . . .
C29 C 0.6663(11) 0.5196(5) -0.3134(9) 0.075(3) Uani 1 1 d . . . . .
H29 H 0.5976 0.5038 -0.3845 0.09 Uiso 1 1 calc R U . . .
C30 C 0.6819(11) 0.5012(4) -0.1959(9) 0.071(3) Uani 1 1 d . . . . .
H30 H 0.6244 0.4745 -0.1879 0.085 Uiso 1 1 calc R U . . .
N1 N 0.7963(10) 0.4317(4) 0.4069(8) 0.074(2) Uani 1 1 d . . . . .
N2 N 0.7428(9) 0.5580(4) -0.3302(7) 0.069(2) Uani 1 1 d . . . . .
N3 N 0.7193(8) 0.4936(3) 0.0494(7) 0.065(2) Uani 1 1 d . . . . .
N4 N 0.8191(8) 0.5084(4) 0.0352(8) 0.070(2) Uani 1 1 d . . . . .
Te1 Te 0.32787(6) 0.41518(3) 0.59665(6) 0.0605(2) Uani 1 1 d D . . . .
Te2 Te 0.82544(8) 0.38344(4) 0.64517(7) 0.0833(3) Uani 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C14 1.380(11) . ?
C1 C6 1.452(10) . ?
C1 C2 1.453(11) . ?
C2 C3 1.365(12) . ?
C2 C15 1.427(11) . ?
C3 C4 1.404(14) . ?
C3 H3 0.93 . ?
C4 C5 1.329(15) . ?
C4 H4 0.93 . ?
C5 C6 1.443(13) . ?
C5 H5 0.93 . ?
C6 C7 1.388(12) . ?
C7 C8 1.401(12) . ?
C7 H7 0.93 . ?
C8 C9 1.397(12) . ?
C8 C13 1.444(10) . ?
C9 C10 1.367(14) . ?
C9 H9 0.93 . ?
C10 C11 1.423(13) . ?
C10 H10 0.93 . ?
C11 C12 1.362(11) . ?
C11 H11 0.93 . ?
C12 C18 1.443(11) . ?
C12 C13 1.445(11) . ?
C13 C14 1.391(11) . ?
C14 H14 0.93 . ?
C15 C16 1.198(11) . ?
C16 Te1 2.067(9) . ?
C17A Te1 2.119(18) . ?
C17A H17A 0.96 . ?
C17A H17B 0.96 . ?
C17A H17C 0.96 . ?
C17B Te1 2.07(3) . ?
C17B H17D 0.96 . ?
C17B H17E 0.96 . ?
C17B H17F 0.96 . ?
C18 C19 1.172(12) . ?
C19 Te2 2.061(9) . ?
C20A Te2 2.07(4) . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C20B Te2 2.111(18) . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C21 N1 1.309(13) . ?
C21 C22 1.378(13) . ?
C21 H21 0.93 . ?
C22 C23 1.348(13) . ?
C22 H22 0.93 . ?
C23 C24 1.361(13) . ?
C23 N3 1.445(11) . ?
C24 C25 1.392(14) . ?
C24 H24 0.93 . ?
C25 N1 1.316(14) . ?
C25 H25 0.93 . ?
C26 C27 1.375(13) . ?
C26 C30 1.382(13) . ?
C26 N4 1.433(11) . ?
C27 C28 1.365(13) . ?
C27 H27 0.93 . ?
C28 N2 1.324(13) . ?
C28 H28 0.93 . ?
C29 N2 1.316(13) . ?
C29 C30 1.393(13) . ?
C29 H29 0.93 . ?
C30 H30 0.93 . ?
N3 N4 1.216(11) . ?

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
C14 C1 C6 119.4(7) . . ?
C14 C1 C2 124.0(7) . . ?
C6 C1 C2 116.6(7) . . ?
C3 C2 C15 121.2(8) . . ?
C3 C2 C1 120.5(8) . . ?
C15 C2 C1 118.3(7) . . ?
C2 C3 C4 121.3(10) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.6(9) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 122.8(8) . . ?
C7 C6 C1 117.9(8) . . ?
C5 C6 C1 119.3(8) . . ?
C6 C7 C8 123.0(7) . . ?
C6 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C9 C8 C7 122.6(8) . . ?
C9 C8 C13 119.2(9) . . ?
C7 C8 C13 118.2(7) . . ?
C10 C9 C8 121.5(9) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.8(9) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 121.4(9) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C18 120.5(8) . . ?
C11 C12 C13 119.6(8) . . ?
C18 C12 C13 119.8(7) . . ?
C14 C13 C8 119.0(7) . . ?
C14 C13 C12 122.6(7) . . ?
C8 C13 C12 118.3(7) . . ?
C1 C14 C13 122.5(7) . . ?
C1 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C16 C15 C2 178.2(9) . . ?
C15 C16 Te1 178.9(8) . . ?
Te1 C17A H17A 109.5 . . ?
Te1 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
Te1 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
Te1 C17B H17D 109.5 . . ?
Te1 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
Te1 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C19 C18 C12 178.1(9) . . ?
C18 C19 Te2 177.1(10) . . ?
Te2 C20A H20A 109.5 . . ?
Te2 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
Te2 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Te2 C20B H20D 109.5 . . ?
Te2 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
Te2 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
N1 C21 C22 123.2(11) . . ?
N1 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C23 C22 C21 119.4(10) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 119.3(9) . . ?
C22 C23 N3 116.2(9) . . ?
C24 C23 N3 124.5(9) . . ?
C23 C24 C25 116.9(10) . . ?
C23 C24 H24 121.6 . . ?
C25 C24 H24 121.6 . . ?
N1 C25 C24 124.6(10) . . ?
N1 C25 H25 117.7 . . ?
C24 C25 H25 117.7 . . ?
C27 C26 C30 118.9(8) . . ?
C27 C26 N4 117.3(9) . . ?
C30 C26 N4 123.7(9) . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N2 C28 C27 122.8(10) . . ?
N2 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
N2 C29 C30 124.1(9) . . ?
N2 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C26 C30 C29 116.8(9) . . ?
C26 C30 H30 121.6 . . ?
C29 C30 H30 121.6 . . ?
C21 N1 C25 116.5(9) . . ?
C29 N2 C28 117.7(8) . . ?
N4 N3 C23 112.7(8) . . ?
N3 N4 C26 112.9(8) . . ?
C17B Te1 C16 90.8(12) . . ?
C17B Te1 C17A 28.3(14) . . ?
C16 Te1 C17A 93.7(6) . . ?
C19 Te2 C20A 88.1(19) . . ?
C19 Te2 C20B 93.9(7) . . ?
C20A Te2 C20B 22(2) . . ?

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
C14 C1 C2 C3 -179.6(8) . . . . ?
C6 C1 C2 C3 1.5(12) . . . . ?
C14 C1 C2 C15 0.1(12) . . . . ?
C6 C1 C2 C15 -178.8(7) . . . . ?
C15 C2 C3 C4 -179.8(9) . . . . ?
C1 C2 C3 C4 -0.1(15) . . . . ?
C2 C3 C4 C5 -0.7(18) . . . . ?
C3 C4 C5 C6 0.1(18) . . . . ?
C4 C5 C6 C7 179.6(10) . . . . ?
C4 C5 C6 C1 1.3(15) . . . . ?
C14 C1 C6 C7 0.6(11) . . . . ?
C2 C1 C6 C7 179.6(7) . . . . ?
C14 C1 C6 C5 179.0(8) . . . . ?
C2 C1 C6 C5 -2.0(11) . . . . ?
C5 C6 C7 C8 179.7(9) . . . . ?
C1 C6 C7 C8 -1.9(13) . . . . ?
C6 C7 C8 C9 -177.9(9) . . . . ?
C6 C7 C8 C13 1.6(13) . . . . ?
C7 C8 C9 C10 176.5(9) . . . . ?
C13 C8 C9 C10 -3.0(14) . . . . ?
C8 C9 C10 C11 1.3(15) . . . . ?
C9 C10 C11 C12 1.0(15) . . . . ?
C10 C11 C12 C18 178.3(9) . . . . ?
C10 C11 C12 C13 -1.5(14) . . . . ?
C9 C8 C13 C14 179.6(8) . . . . ?
C7 C8 C13 C14 0.0(11) . . . . ?
C9 C8 C13 C12 2.4(11) . . . . ?
C7 C8 C13 C12 -177.2(7) . . . . ?
C11 C12 C13 C14 -177.3(8) . . . . ?
C18 C12 C13 C14 2.9(12) . . . . ?
C11 C12 C13 C8 -0.2(11) . . . . ?
C18 C12 C13 C8 180.0(7) . . . . ?
C6 C1 C14 C13 1.0(11) . . . . ?
C2 C1 C14 C13 -177.9(7) . . . . ?
C8 C13 C14 C1 -1.3(11) . . . . ?
C12 C13 C14 C1 175.7(7) . . . . ?
N1 C21 C22 C23 -0.3(15) . . . . ?
C21 C22 C23 C24 -3.5(15) . . . . ?
C21 C22 C23 N3 176.6(8) . . . . ?
C22 C23 C24 C25 4.8(16) . . . . ?
N3 C23 C24 C25 -175.2(10) . . . . ?
C23 C24 C25 N1 -3(2) . . . . ?
C30 C26 C27 C28 4.2(14) . . . . ?
N4 C26 C27 C28 -179.7(9) . . . . ?
C26 C27 C28 N2 -3.6(15) . . . . ?
C27 C26 C30 C29 -1.8(14) . . . . ?
N4 C26 C30 C29 -177.7(9) . . . . ?
N2 C29 C30 C26 -1.4(17) . . . . ?
C22 C21 N1 C25 2.4(16) . . . . ?
C24 C25 N1 C21 -0.8(19) . . . . ?
C30 C29 N2 C28 2.1(17) . . . . ?
C27 C28 N2 C29 0.5(15) . . . . ?
C22 C23 N3 N4 179.1(9) . . . . ?
C24 C23 N3 N4 -0.8(14) . . . . ?
C23 N3 N4 C26 176.9(8) . . . . ?
C27 C26 N4 N3 152.5(9) . . . . ?
C30 C26 N4 N3 -31.6(13) . . . . ?

####################################################################### 
# 
# 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_BTMEA-bpypip
_database_code_depnum_ccdc_archive 'CCDC 2059425'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-10-15T12:03:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C34 H30 N4 Te2'
_chemical_formula_moiety         'C20 H14 Te2, C14 H16 N4'
_chemical_formula_weight         749.82

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   18.3874(6)
_cell_length_b                   10.4516(3)
_cell_length_c                   32.5186(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.148(2)
_cell_angle_gamma                90
_cell_volume                     6059.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9498
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.07
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2928

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

_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_T_max  0.943

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6129  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8220                          #
#------------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.030114
_diffrn_orient_matrix_ub_12      -0.0462
_diffrn_orient_matrix_ub_13      0.017111
_diffrn_orient_matrix_ub_21      0.008307
_diffrn_orient_matrix_ub_22      0.072076
_diffrn_orient_matrix_ub_23      0.020853
_diffrn_orient_matrix_ub_31      -0.046581
_diffrn_orient_matrix_ub_32      0.042721
_diffrn_orient_matrix_ub_33      -0.016677
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_number            43376
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             13910
_reflns_number_gt                7718
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+7.0346P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13910
_refine_ls_number_parameters     719
_refine_ls_number_restraints     4
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1225
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1393
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.093

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 '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'
Te Te -0.5308 1.6751 '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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2166(3) 1.1349(6) 0.35558(18) 0.0552(15) Uani 1 1 d . . . . .
C2 C 0.1604(4) 1.2063(7) 0.3658(2) 0.0736(19) Uani 1 1 d . . . . .
H2 H 0.1375 1.176 0.3864 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1371(4) 1.3229(7) 0.3459(2) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.0994 1.3696 0.3535 0.097 Uiso 1 1 calc R U . . .
C4 C 0.1689(4) 1.3679(6) 0.3158(2) 0.0716(19) Uani 1 1 d . . . . .
H4 H 0.1526 1.4458 0.303 0.086 Uiso 1 1 calc R U . . .
C5 C 0.2264(3) 1.3009(5) 0.30295(18) 0.0544(15) Uani 1 1 d . . . . .
C6 C 0.2520(3) 1.1802(5) 0.32356(17) 0.0476(14) Uani 1 1 d . . . . .
C7 C 0.3095(3) 1.1143(5) 0.31191(16) 0.0462(14) Uani 1 1 d . . . . .
H7 H 0.3252 1.0364 0.325 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3445(3) 1.1597(5) 0.28165(16) 0.0484(14) Uani 1 1 d . . . . .
C9 C 0.4050(3) 1.0932(5) 0.27048(17) 0.0521(15) Uani 1 1 d . . . . .
C10 C 0.4374(4) 1.1432(6) 0.24043(19) 0.0660(17) Uani 1 1 d . . . . .
H10 H 0.4773 1.1007 0.2336 0.079 Uiso 1 1 calc R U . . .
C11 C 0.4108(5) 1.2596(8) 0.2196(2) 0.080(2) Uani 1 1 d . . . . .
H11 H 0.4328 1.2918 0.1989 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3542(4) 1.3237(7) 0.2296(2) 0.074(2) Uani 1 1 d . . . . .
H12 H 0.3382 1.4003 0.2157 0.088 Uiso 1 1 calc R U . . .
C13 C 0.3184(4) 1.2786(5) 0.26029(18) 0.0547(16) Uani 1 1 d . . . . .
C14 C 0.2608(4) 1.3437(6) 0.27182(19) 0.0627(18) Uani 1 1 d . . . . .
H14 H 0.2442 1.42 0.258 0.075 Uiso 1 1 calc R U . . .
C15 C 0.2409(4) 1.0168(6) 0.37735(18) 0.0583(16) Uani 1 1 d . . . . .
C16 C 0.2624(4) 0.9182(6) 0.39431(19) 0.0678(18) Uani 1 1 d . . . . .
C17 C 0.4305(3) 0.9736(6) 0.29136(17) 0.0519(14) Uani 1 1 d . . . . .
C18 C 0.4465(3) 0.8736(6) 0.30860(17) 0.0547(15) Uani 1 1 d . . . . .
C19A C 0.2654(12) 0.6439(16) 0.3674(5) 0.104(2) Uani 0.445(10) 1 d D . P . .
H19A H 0.2764 0.5548 0.3729 0.157 Uiso 0.445(10) 1 calc R U P . .
H19B H 0.2125 0.6545 0.3556 0.157 Uiso 0.445(10) 1 calc R U P . .
H19C H 0.2925 0.6752 0.3477 0.157 Uiso 0.445(10) 1 calc R U P . .
C19B C 0.2005(9) 0.6509(13) 0.3892(4) 0.104(2) Uani 0.555(10) 1 d D . P . .
H19D H 0.1616 0.6581 0.4041 0.157 Uiso 0.555(10) 1 calc R U P . .
H19E H 0.1839 0.6892 0.3616 0.157 Uiso 0.555(10) 1 calc R U P . .
H19F H 0.2117 0.5622 0.3861 0.157 Uiso 0.555(10) 1 calc R U P . .
C20A C 0.3593(10) 0.6354(17) 0.3128(6) 0.104(2) Uani 0.486(15) 1 d D . P . .
H20A H 0.3537 0.5494 0.322 0.157 Uiso 0.486(15) 1 calc R U P . .
H20B H 0.3253 0.6907 0.3225 0.157 Uiso 0.486(15) 1 calc R U P . .
H20C H 0.3482 0.6377 0.2824 0.157 Uiso 0.486(15) 1 calc R U P . .
C20B C 0.3894(11) 0.6046(15) 0.2914(6) 0.104(2) Uani 0.514(15) 1 d D . P . .
H20D H 0.3891 0.5151 0.298 0.157 Uiso 0.514(15) 1 calc R U P . .
H20E H 0.341 0.6407 0.2905 0.157 Uiso 0.514(15) 1 calc R U P . .
H20F H 0.4007 0.6153 0.2643 0.157 Uiso 0.514(15) 1 calc R U P . .
C21 C 0.6600(4) 1.1204(5) 0.32368(17) 0.0562(16) Uani 1 1 d . . . . .
C22 C 0.5951(4) 1.1891(7) 0.3175(2) 0.077(2) Uani 1 1 d . . . . .
H22 H 0.5559 1.1593 0.3282 0.092 Uiso 1 1 calc R U . . .
C23 C 0.5873(5) 1.3055(7) 0.2947(2) 0.086(2) Uani 1 1 d . . . . .
H23 H 0.5431 1.352 0.2911 0.103 Uiso 1 1 calc R U . . .
C24 C 0.6422(5) 1.3503(6) 0.2783(2) 0.080(2) Uani 1 1 d . . . . .
H24 H 0.6349 1.4261 0.2628 0.096 Uiso 1 1 calc R U . . .
C25 C 0.7127(4) 1.2834(5) 0.28408(17) 0.0617(18) Uani 1 1 d . . . . .
C26 C 0.7214(4) 1.1651(5) 0.30745(16) 0.0536(16) Uani 1 1 d . . . . .
C27 C 0.7900(4) 1.1016(5) 0.31484(15) 0.0507(15) Uani 1 1 d . . . . .
H27 H 0.7954 1.0249 0.3297 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8510(4) 1.1481(5) 0.30088(15) 0.0544(16) Uani 1 1 d . . . . .
C29 C 0.9227(4) 1.0841(6) 0.30953(17) 0.0583(16) Uani 1 1 d . . . . .
C30 C 0.9789(4) 1.1358(7) 0.2946(2) 0.0741(19) Uani 1 1 d . . . . .
H30 H 1.0251 1.0947 0.3 0.089 Uiso 1 1 calc R U . . .
C31 C 0.9687(6) 1.2514(8) 0.2709(2) 0.089(3) Uani 1 1 d . . . . .
H31 H 1.0085 1.2843 0.2613 0.107 Uiso 1 1 calc R U . . .
C32 C 0.9037(6) 1.3136(8) 0.2622(2) 0.087(3) Uani 1 1 d . . . . .
H32 H 0.8987 1.3889 0.2465 0.104 Uiso 1 1 calc R U . . .
C33 C 0.8416(4) 1.2659(6) 0.27680(17) 0.0646(19) Uani 1 1 d . . . . .
C34 C 0.7732(5) 1.3293(6) 0.26950(17) 0.073(2) Uani 1 1 d . . . . .
H34 H 0.7675 1.4055 0.2543 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6682(3) 1.0014(6) 0.34728(18) 0.0544(15) Uani 1 1 d . . . . .
C36 C 0.6788(3) 0.9018(6) 0.36559(18) 0.0591(16) Uani 1 1 d . . . . .
C37 C 0.9331(4) 0.9683(6) 0.33310(18) 0.0596(16) Uani 1 1 d . . . . .
C38 C 0.9431(4) 0.8688(7) 0.3526(2) 0.0691(18) Uani 1 1 d . . . . .
C39A C 0.690(2) 0.628(2) 0.3333(5) 0.104(2) Uani 0.53(5) 1 d D . P . .
H39A H 0.6426 0.5839 0.3268 0.157 Uiso 0.53(5) 1 calc R U P . .
H39B H 0.6908 0.6887 0.3114 0.157 Uiso 0.53(5) 1 calc R U P . .
H39C H 0.7296 0.5665 0.3349 0.157 Uiso 0.53(5) 1 calc R U P . .
C39B C 0.722(2) 0.658(3) 0.3383(7) 0.104(2) Uani 0.47(5) 1 d D . P . .
H39D H 0.7367 0.5697 0.3416 0.157 Uiso 0.47(5) 1 calc R U P . .
H39E H 0.6767 0.666 0.3164 0.157 Uiso 0.47(5) 1 calc R U P . .
H39F H 0.7612 0.7066 0.3306 0.157 Uiso 0.47(5) 1 calc R U P . .
C40A C 1.0612(17) 0.658(3) 0.3794(10) 0.104(2) Uani 0.228(8) 1 d D . P . .
H40A H 1.0965 0.6976 0.4025 0.157 Uiso 0.228(8) 1 calc R U P . .
H40B H 1.0689 0.5667 0.3807 0.157 Uiso 0.228(8) 1 calc R U P . .
H40C H 1.0682 0.6897 0.353 0.157 Uiso 0.228(8) 1 calc R U P . .
C40B C 0.9071(6) 0.5951(9) 0.3306(3) 0.104(2) Uani 0.772(8) 1 d D . P . .
H40D H 0.8539 0.602 0.3268 0.157 Uiso 0.772(8) 1 calc R U P . .
H40E H 0.9209 0.6298 0.3062 0.157 Uiso 0.772(8) 1 calc R U P . .
H40F H 0.9217 0.5068 0.3339 0.157 Uiso 0.772(8) 1 calc R U P . .
C41 C 0.2918(5) 0.3839(7) 0.4451(2) 0.095(3) Uani 1 1 d . . . . .
H41 H 0.2501 0.3843 0.4222 0.114 Uiso 1 1 calc R U . . .
C42 C 0.3109(4) 0.2695(6) 0.4654(2) 0.078(2) Uani 1 1 d . . . . .
H42 H 0.2823 0.1969 0.4562 0.094 Uiso 1 1 calc R U . . .
C43 C 0.3727(3) 0.2615(5) 0.49964(18) 0.0552(15) Uani 1 1 d . . . . .
C44 C 0.4119(4) 0.3757(6) 0.5105(2) 0.074(2) Uani 1 1 d . . . . .
H44 H 0.4546 0.3777 0.5327 0.089 Uiso 1 1 calc R U . . .
C45 C 0.3868(4) 0.4851(7) 0.4880(2) 0.086(2) Uani 1 1 d . . . . .
H45 H 0.4138 0.5597 0.4966 0.103 Uiso 1 1 calc R U . . .
C46 C 0.3599(3) 0.0296(5) 0.50459(18) 0.0597(16) Uani 1 1 d . . . . .
H46A H 0.3819 0.0033 0.4817 0.072 Uiso 1 1 calc R U . . .
H46B H 0.3066 0.0425 0.4928 0.072 Uiso 1 1 calc R U . . .
C47 C 0.3710(3) -0.0741(6) 0.53745(18) 0.0612(17) Uani 1 1 d . . . . .
H47A H 0.3448 -0.0514 0.5589 0.073 Uiso 1 1 calc R U . . .
H47B H 0.3497 -0.1533 0.5242 0.073 Uiso 1 1 calc R U . . .
C48 C 0.4717(4) 0.1324(6) 0.54486(19) 0.0641(17) Uani 1 1 d . . . . .
H48A H 0.4899 0.2109 0.5597 0.077 Uiso 1 1 calc R U . . .
H48B H 0.5011 0.1167 0.5243 0.077 Uiso 1 1 calc R U . . .
C49 C 0.4837(3) 0.0261(6) 0.57560(18) 0.0619(17) Uani 1 1 d . . . . .
H49A H 0.5372 0.0135 0.5867 0.074 Uiso 1 1 calc R U . . .
H49B H 0.4627 0.0493 0.5992 0.074 Uiso 1 1 calc R U . . .
C50 C 0.4473(4) -0.4170(6) 0.6028(2) 0.078(2) Uani 1 1 d . . . . .
H50 H 0.4126 -0.4816 0.6029 0.093 Uiso 1 1 calc R U . . .
C51 C 0.4219(4) -0.3057(6) 0.5806(2) 0.073(2) Uani 1 1 d . . . . .
H51 H 0.3718 -0.298 0.5662 0.087 Uiso 1 1 calc R U . . .
C52 C 0.4714(3) -0.2063(5) 0.57983(18) 0.0528(15) Uani 1 1 d . . . . .
C53 C 0.5452(4) -0.2291(6) 0.6020(2) 0.0699(19) Uani 1 1 d . . . . .
H53 H 0.5815 -0.1666 0.6027 0.084 Uiso 1 1 calc R U . . .
C54 C 0.5648(4) -0.3418(7) 0.6228(2) 0.082(2) Uani 1 1 d . . . . .
H54 H 0.6147 -0.3531 0.6371 0.099 Uiso 1 1 calc R U . . .
C55 C 0.7649(4) 0.3620(7) 0.39940(19) 0.076(2) Uani 1 1 d . . . . .
H55 H 0.7518 0.3657 0.3699 0.092 Uiso 1 1 calc R U . . .
C56 C 0.7928(4) 0.2479(6) 0.41776(18) 0.0685(19) Uani 1 1 d . . . . .
H56 H 0.7969 0.1781 0.4008 0.082 Uiso 1 1 calc R U . . .
C57 C 0.8149(3) 0.2368(5) 0.46152(16) 0.0484(14) Uani 1 1 d . . . . .
C58 C 0.8035(4) 0.3472(6) 0.48354(18) 0.0677(18) Uani 1 1 d . . . . .
H58 H 0.8153 0.3466 0.513 0.081 Uiso 1 1 calc R U . . .
C59 C 0.7752(4) 0.4563(6) 0.4620(2) 0.0686(18) Uani 1 1 d . . . . .
H59 H 0.7696 0.5278 0.478 0.082 Uiso 1 1 calc R U . . .
C60 C 0.8548(4) 0.0152(5) 0.45715(17) 0.0651(18) Uani 1 1 d . . . . .
H60A H 0.8995 0.0312 0.4471 0.078 Uiso 1 1 calc R U . . .
H60B H 0.8129 0.0069 0.4325 0.078 Uiso 1 1 calc R U . . .
C61 C 0.8643(4) -0.1068(6) 0.48083(17) 0.0639(17) Uani 1 1 d . . . . .
H61A H 0.8162 -0.1326 0.4854 0.077 Uiso 1 1 calc R U . . .
H61B H 0.8801 -0.1722 0.4638 0.077 Uiso 1 1 calc R U . . .
C62 C 0.8936(4) 0.1294(6) 0.52267(18) 0.079(2) Uani 1 1 d . . . . .
H62A H 0.875 0.1908 0.54 0.095 Uiso 1 1 calc R U . . .
H62B H 0.941 0.1617 0.5189 0.095 Uiso 1 1 calc R U . . .
C63 C 0.9075(4) 0.0100(6) 0.54559(18) 0.076(2) Uani 1 1 d . . . . .
H63A H 0.9516 0.0204 0.5688 0.091 Uiso 1 1 calc R U . . .
H63B H 0.8654 -0.0071 0.5579 0.091 Uiso 1 1 calc R U . . .
C64 C 0.9663(5) -0.4384(6) 0.5446(2) 0.090(2) Uani 1 1 d . . . . .
H64 H 0.9553 -0.5168 0.531 0.108 Uiso 1 1 calc R U . . .
C65 C 0.9352(4) -0.3312(6) 0.5231(2) 0.084(2) Uani 1 1 d . . . . .
H65 H 0.9052 -0.3389 0.4957 0.101 Uiso 1 1 calc R U . . .
C66 C 0.9480(3) -0.2103(5) 0.54187(17) 0.0481(13) Uani 1 1 d . . . . .
C67 C 0.9948(3) -0.2113(6) 0.58264(17) 0.0557(15) Uani 1 1 d . . . . .
H67 H 1.006 -0.1348 0.5975 0.067 Uiso 1 1 calc R U . . .
C68 C 1.0243(4) -0.3231(6) 0.6011(2) 0.0657(17) Uani 1 1 d . . . . .
H68 H 1.0563 -0.3183 0.6281 0.079 Uiso 1 1 calc R U . . .
N1 N 0.3275(4) 0.4942(6) 0.45510(18) 0.0822(17) Uani 1 1 d . . . . .
N2 N 0.3938(3) 0.1494(4) 0.52247(14) 0.0520(12) Uani 1 1 d . . . . .
N3 N 0.4502(3) -0.0934(4) 0.55743(14) 0.0546(12) Uani 1 1 d . . . . .
N4 N 0.5170(3) -0.4374(5) 0.62390(17) 0.0740(16) Uani 1 1 d . . . . .
N5 N 0.7552(3) 0.4673(5) 0.42023(16) 0.0643(14) Uani 1 1 d . . . . .
N6 N 0.8416(3) 0.1237(4) 0.48189(13) 0.0509(12) Uani 1 1 d . . . . .
N7 N 0.9185(3) -0.0993(4) 0.52150(12) 0.0496(12) Uani 1 1 d . . . . .
N8 N 1.0111(3) -0.4388(5) 0.58349(17) 0.0719(15) Uani 1 1 d . . . . .
Te1 Te 0.29684(3) 0.74503(4) 0.42329(2) 0.07782(17) Uani 1 1 d D . . . .
Te2 Te 0.47093(2) 0.69785(4) 0.33803(2) 0.06245(14) Uani 1 1 d D . . . .
Te3 Te 0.70554(3) 0.72578(4) 0.39370(2) 0.06278(14) Uani 1 1 d D . . . .
Te4 Te 0.96056(3) 0.69525(4) 0.38365(2) 0.08101(17) Uani 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.379(9) . ?
C1 C6 1.436(8) . ?
C1 C15 1.439(8) . ?
C2 C3 1.397(9) . ?
C2 H2 0.93 . ?
C3 C4 1.341(10) . ?
C3 H3 0.93 . ?
C4 C5 1.415(9) . ?
C4 H4 0.93 . ?
C5 C14 1.391(9) . ?
C5 C6 1.452(7) . ?
C6 C7 1.390(8) . ?
C7 C8 1.384(7) . ?
C7 H7 0.93 . ?
C8 C9 1.431(8) . ?
C8 C13 1.447(7) . ?
C9 C10 1.368(8) . ?
C9 C17 1.445(8) . ?
C10 C11 1.420(10) . ?
C10 H10 0.93 . ?
C11 C12 1.341(10) . ?
C11 H11 0.93 . ?
C12 C13 1.406(9) . ?
C12 H12 0.93 . ?
C13 C14 1.386(9) . ?
C14 H14 0.93 . ?
C15 C16 1.190(8) . ?
C16 Te1 2.067(6) . ?
C17 C18 1.189(8) . ?
C18 Te2 2.069(6) . ?
C19A Te1 2.060(15) . ?
C19A H19A 0.96 . ?
C19A H19B 0.96 . ?
C19A H19C 0.96 . ?
C19B Te1 2.092(13) . ?
C19B H19D 0.96 . ?
C19B H19E 0.96 . ?
C19B H19F 0.96 . ?
C20A Te2 2.120(16) . ?
C20A H20A 0.96 . ?
C20A H20B 0.96 . ?
C20A H20C 0.96 . ?
C20B Te2 2.094(14) . ?
C20B H20D 0.96 . ?
C20B H20E 0.96 . ?
C20B H20F 0.96 . ?
C21 C22 1.365(9) . ?
C21 C26 1.436(8) . ?
C21 C35 1.449(8) . ?
C22 C23 1.413(10) . ?
C22 H22 0.93 . ?
C23 C24 1.337(10) . ?
C23 H23 0.93 . ?
C24 C25 1.443(10) . ?
C24 H24 0.93 . ?
C25 C34 1.397(10) . ?
C25 C26 1.439(8) . ?
C26 C27 1.393(8) . ?
C27 C28 1.396(8) . ?
C27 H27 0.93 . ?
C28 C29 1.444(9) . ?
C28 C33 1.447(8) . ?
C29 C30 1.355(9) . ?
C29 C37 1.420(9) . ?
C30 C31 1.420(10) . ?
C30 H30 0.93 . ?
C31 C32 1.329(11) . ?
C31 H31 0.93 . ?
C32 C33 1.430(10) . ?
C32 H32 0.93 . ?
C33 C34 1.388(10) . ?
C34 H34 0.93 . ?
C35 C36 1.191(8) . ?
C36 Te3 2.060(6) . ?
C37 C38 1.208(8) . ?
C38 Te4 2.063(7) . ?
C39A Te3 2.174(18) . ?
C39A H39A 0.96 . ?
C39A H39B 0.96 . ?
C39A H39C 0.96 . ?
C39B Te3 2.028(19) . ?
C39B H39D 0.96 . ?
C39B H39E 0.96 . ?
C39B H39F 0.96 . ?
C40A Te4 1.93(3) . ?
C40A H40A 0.96 . ?
C40A H40B 0.96 . ?
C40A H40C 0.96 . ?
C40B Te4 2.052(9) . ?
C40B H40D 0.96 . ?
C40B H40E 0.96 . ?
C40B H40F 0.96 . ?
C41 N1 1.327(9) . ?
C41 C42 1.369(9) . ?
C41 H41 0.93 . ?
C42 C43 1.385(8) . ?
C42 H42 0.93 . ?
C43 N2 1.391(7) . ?
C43 C44 1.394(8) . ?
C44 C45 1.374(9) . ?
C44 H44 0.93 . ?
C45 N1 1.332(8) . ?
C45 H45 0.93 . ?
C46 N2 1.455(7) . ?
C46 C47 1.500(7) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 N3 1.456(7) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 N2 1.451(7) . ?
C48 C49 1.474(8) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C49 N3 1.453(7) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 N4 1.314(8) . ?
C50 C51 1.389(8) . ?
C50 H50 0.93 . ?
C51 C52 1.385(8) . ?
C51 H51 0.93 . ?
C52 N3 1.391(7) . ?
C52 C53 1.394(8) . ?
C53 C54 1.361(9) . ?
C53 H53 0.93 . ?
C54 N4 1.337(8) . ?
C54 H54 0.93 . ?
C55 N5 1.327(8) . ?
C55 C56 1.375(8) . ?
C55 H55 0.93 . ?
C56 C57 1.386(7) . ?
C56 H56 0.93 . ?
C57 N6 1.385(7) . ?
C57 C58 1.401(8) . ?
C58 C59 1.372(8) . ?
C58 H58 0.93 . ?
C59 N5 1.324(7) . ?
C59 H59 0.93 . ?
C60 N6 1.445(7) . ?
C60 C61 1.477(8) . ?
C60 H60A 0.97 . ?
C60 H60B 0.97 . ?
C61 N7 1.451(6) . ?
C61 H61A 0.97 . ?
C61 H61B 0.97 . ?
C62 N6 1.434(7) . ?
C62 C63 1.444(8) . ?
C62 H62A 0.97 . ?
C62 H62B 0.97 . ?
C63 N7 1.427(7) . ?
C63 H63A 0.97 . ?
C63 H63B 0.97 . ?
C64 N8 1.329(8) . ?
C64 C65 1.370(9) . ?
C64 H64 0.93 . ?
C65 C66 1.398(8) . ?
C65 H65 0.93 . ?
C66 N7 1.379(7) . ?
C66 C67 1.393(7) . ?
C67 C68 1.365(8) . ?
C67 H67 0.93 . ?
C68 N8 1.334(8) . ?
C68 H68 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.7(6) . . ?
C2 C1 C15 120.4(6) . . ?
C6 C1 C15 119.9(5) . . ?
C1 C2 C3 121.6(7) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 122.2(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C14 C5 C4 124.1(6) . . ?
C14 C5 C6 117.5(6) . . ?
C4 C5 C6 118.4(6) . . ?
C7 C6 C1 123.0(5) . . ?
C7 C6 C5 119.2(5) . . ?
C1 C6 C5 117.9(5) . . ?
C8 C7 C6 122.7(5) . . ?
C8 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 C13 118.6(6) . . ?
C9 C8 C13 118.8(5) . . ?
C10 C9 C8 119.8(6) . . ?
C10 C9 C17 121.2(6) . . ?
C8 C9 C17 119.0(5) . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.8(7) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 121.9(6) . . ?
C11 C12 H12 119 . . ?
C13 C12 H12 119 . . ?
C14 C13 C12 123.3(6) . . ?
C14 C13 C8 118.5(6) . . ?
C12 C13 C8 118.2(6) . . ?
C13 C14 C5 123.5(5) . . ?
C13 C14 H14 118.3 . . ?
C5 C14 H14 118.3 . . ?
C16 C15 C1 177.6(7) . . ?
C15 C16 Te1 178.5(7) . . ?
C18 C17 C9 175.4(7) . . ?
C17 C18 Te2 178.2(6) . . ?
Te1 C19A H19A 109.5 . . ?
Te1 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
Te1 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
Te1 C19B H19D 109.5 . . ?
Te1 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
Te1 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
Te2 C20A H20A 109.5 . . ?
Te2 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
Te2 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
Te2 C20B H20D 109.5 . . ?
Te2 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
Te2 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 C21 C26 120.7(6) . . ?
C22 C21 C35 120.3(6) . . ?
C26 C21 C35 119.0(6) . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.3(6) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C34 C25 C26 118.6(6) . . ?
C34 C25 C24 123.6(6) . . ?
C26 C25 C24 117.7(7) . . ?
C27 C26 C21 122.8(5) . . ?
C27 C26 C25 118.7(6) . . ?
C21 C26 C25 118.5(6) . . ?
C26 C27 C28 122.9(5) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C29 122.9(5) . . ?
C27 C28 C33 118.2(6) . . ?
C29 C28 C33 118.8(6) . . ?
C30 C29 C37 121.3(7) . . ?
C30 C29 C28 119.0(6) . . ?
C37 C29 C28 119.7(6) . . ?
C29 C30 C31 121.5(8) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 121.7(8) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C33 120.5(7) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 122.7(7) . . ?
C34 C33 C28 118.8(6) . . ?
C32 C33 C28 118.5(7) . . ?
C33 C34 C25 122.8(6) . . ?
C33 C34 H34 118.6 . . ?
C25 C34 H34 118.6 . . ?
C36 C35 C21 175.7(7) . . ?
C35 C36 Te3 173.9(6) . . ?
C38 C37 C29 178.4(8) . . ?
C37 C38 Te4 177.7(6) . . ?
Te3 C39A H39A 109.5 . . ?
Te3 C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
Te3 C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
Te3 C39B H39D 109.5 . . ?
Te3 C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
Te3 C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
Te4 C40A H40A 109.5 . . ?
Te4 C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
Te4 C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
Te4 C40B H40D 109.5 . . ?
Te4 C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
Te4 C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
N1 C41 C42 126.0(7) . . ?
N1 C41 H41 117 . . ?
C42 C41 H41 117 . . ?
C41 C42 C43 120.2(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 N2 123.2(6) . . ?
C42 C43 C44 115.1(6) . . ?
N2 C43 C44 121.8(5) . . ?
C45 C44 C43 119.5(6) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
N1 C45 C44 126.0(7) . . ?
N1 C45 H45 117 . . ?
C44 C45 H45 117 . . ?
N2 C46 C47 111.5(4) . . ?
N2 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
N2 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 108 . . ?
N3 C47 C46 111.5(5) . . ?
N3 C47 H47A 109.3 . . ?
C46 C47 H47A 109.3 . . ?
N3 C47 H47B 109.3 . . ?
C46 C47 H47B 109.3 . . ?
H47A C47 H47B 108 . . ?
N2 C48 C49 113.5(5) . . ?
N2 C48 H48A 108.9 . . ?
C49 C48 H48A 108.9 . . ?
N2 C48 H48B 108.9 . . ?
C49 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
N3 C49 C48 113.2(5) . . ?
N3 C49 H49A 108.9 . . ?
C48 C49 H49A 108.9 . . ?
N3 C49 H49B 108.9 . . ?
C48 C49 H49B 108.9 . . ?
H49A C49 H49B 107.8 . . ?
N4 C50 C51 124.6(6) . . ?
N4 C50 H50 117.7 . . ?
C51 C50 H50 117.7 . . ?
C52 C51 C50 119.9(6) . . ?
C52 C51 H51 120 . . ?
C50 C51 H51 120 . . ?
C51 C52 N3 123.0(5) . . ?
C51 C52 C53 115.0(5) . . ?
N3 C52 C53 121.9(5) . . ?
C54 C53 C52 120.7(6) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
N4 C54 C53 124.3(6) . . ?
N4 C54 H54 117.8 . . ?
C53 C54 H54 117.8 . . ?
N5 C55 C56 125.4(6) . . ?
N5 C55 H55 117.3 . . ?
C56 C55 H55 117.3 . . ?
C55 C56 C57 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
N6 C57 C56 122.9(5) . . ?
N6 C57 C58 122.6(5) . . ?
C56 C57 C58 114.4(5) . . ?
C59 C58 C57 120.6(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
N5 C59 C58 124.9(6) . . ?
N5 C59 H59 117.6 . . ?
C58 C59 H59 117.6 . . ?
N6 C60 C61 113.7(5) . . ?
N6 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
N6 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
N7 C61 C60 113.3(5) . . ?
N7 C61 H61A 108.9 . . ?
C60 C61 H61A 108.9 . . ?
N7 C61 H61B 108.9 . . ?
C60 C61 H61B 108.9 . . ?
H61A C61 H61B 107.7 . . ?
N6 C62 C63 115.8(5) . . ?
N6 C62 H62A 108.3 . . ?
C63 C62 H62A 108.3 . . ?
N6 C62 H62B 108.3 . . ?
C63 C62 H62B 108.3 . . ?
H62A C62 H62B 107.4 . . ?
N7 C63 C62 116.0(5) . . ?
N7 C63 H63A 108.3 . . ?
C62 C63 H63A 108.3 . . ?
N7 C63 H63B 108.3 . . ?
C62 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
N8 C64 C65 124.9(6) . . ?
N8 C64 H64 117.5 . . ?
C65 C64 H64 117.5 . . ?
C64 C65 C66 120.8(6) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
N7 C66 C67 122.8(5) . . ?
N7 C66 C65 123.1(5) . . ?
C67 C66 C65 114.0(5) . . ?
C68 C67 C66 120.8(6) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
N8 C68 C67 125.2(6) . . ?
N8 C68 H68 117.4 . . ?
C67 C68 H68 117.4 . . ?
C41 N1 C45 113.2(6) . . ?
C43 N2 C48 119.0(5) . . ?
C43 N2 C46 118.4(4) . . ?
C48 N2 C46 111.7(4) . . ?
C52 N3 C49 118.7(4) . . ?
C52 N3 C47 118.2(5) . . ?
C49 N3 C47 109.9(5) . . ?
C50 N4 C54 115.3(6) . . ?
C59 N5 C55 114.4(5) . . ?
C57 N6 C62 119.1(5) . . ?
C57 N6 C60 119.5(4) . . ?
C62 N6 C60 112.5(5) . . ?
C66 N7 C63 120.1(4) . . ?
C66 N7 C61 119.6(4) . . ?
C63 N7 C61 112.7(5) . . ?
C64 N8 C68 114.3(6) . . ?
C19A Te1 C16 93.3(5) . . ?
C19A Te1 C19B 43.2(6) . . ?
C16 Te1 C19B 92.6(4) . . ?
C18 Te2 C20B 92.4(5) . . ?
C18 Te2 C20A 90.8(5) . . ?
C20B Te2 C20A 28.6(6) . . ?
C39B Te3 C36 89.4(6) . . ?
C39B Te3 C39A 17.6(8) . . ?
C36 Te3 C39A 93.2(5) . . ?
C40A Te4 C40B 96.1(10) . . ?
C40A Te4 C38 100.4(10) . . ?
C40B Te4 C38 92.9(3) . . ?

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
C6 C1 C2 C3 -0.5(10) . . . . ?
C15 C1 C2 C3 178.4(6) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C3 C4 C5 C14 179.8(6) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C2 C1 C6 C7 179.3(5) . . . . ?
C15 C1 C6 C7 0.4(8) . . . . ?
C2 C1 C6 C5 -0.2(8) . . . . ?
C15 C1 C6 C5 -179.1(5) . . . . ?
C14 C5 C6 C7 0.8(7) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C14 C5 C6 C1 -179.7(5) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C1 C6 C7 C8 -178.6(5) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C9 178.4(5) . . . . ?
C6 C7 C8 C13 -2.1(7) . . . . ?
C7 C8 C9 C10 -179.7(5) . . . . ?
C13 C8 C9 C10 0.7(8) . . . . ?
C7 C8 C9 C17 0.3(8) . . . . ?
C13 C8 C9 C17 -179.2(5) . . . . ?
C8 C9 C10 C11 -1.1(8) . . . . ?
C17 C9 C10 C11 178.9(5) . . . . ?
C9 C10 C11 C12 1.1(10) . . . . ?
C10 C11 C12 C13 -0.7(10) . . . . ?
C11 C12 C13 C14 178.8(6) . . . . ?
C11 C12 C13 C8 0.4(9) . . . . ?
C7 C8 C13 C14 1.6(7) . . . . ?
C9 C8 C13 C14 -178.8(5) . . . . ?
C7 C8 C13 C12 -179.9(5) . . . . ?
C9 C8 C13 C12 -0.3(7) . . . . ?
C12 C13 C14 C5 -178.4(5) . . . . ?
C8 C13 C14 C5 0.0(8) . . . . ?
C4 C5 C14 C13 178.3(5) . . . . ?
C6 C5 C14 C13 -1.2(8) . . . . ?
C26 C21 C22 C23 0.3(9) . . . . ?
C35 C21 C22 C23 179.6(6) . . . . ?
C21 C22 C23 C24 0.9(11) . . . . ?
C22 C23 C24 C25 -1.7(11) . . . . ?
C23 C24 C25 C34 -176.6(7) . . . . ?
C23 C24 C25 C26 1.2(9) . . . . ?
C22 C21 C26 C27 176.7(5) . . . . ?
C35 C21 C26 C27 -2.6(8) . . . . ?
C22 C21 C26 C25 -0.7(8) . . . . ?
C35 C21 C26 C25 -180.0(5) . . . . ?
C34 C25 C26 C27 0.4(7) . . . . ?
C24 C25 C26 C27 -177.5(5) . . . . ?
C34 C25 C26 C21 177.9(5) . . . . ?
C24 C25 C26 C21 -0.1(7) . . . . ?
C21 C26 C27 C28 -176.8(5) . . . . ?
C25 C26 C27 C28 0.5(7) . . . . ?
C26 C27 C28 C29 178.3(5) . . . . ?
C26 C27 C28 C33 -1.6(7) . . . . ?
C27 C28 C29 C30 179.8(5) . . . . ?
C33 C28 C29 C30 -0.4(8) . . . . ?
C27 C28 C29 C37 0.2(8) . . . . ?
C33 C28 C29 C37 -180.0(5) . . . . ?
C37 C29 C30 C31 179.8(6) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
C29 C30 C31 C32 -0.2(11) . . . . ?
C30 C31 C32 C33 0.4(11) . . . . ?
C31 C32 C33 C34 178.2(6) . . . . ?
C31 C32 C33 C28 -0.5(10) . . . . ?
C27 C28 C33 C34 1.6(7) . . . . ?
C29 C28 C33 C34 -178.2(5) . . . . ?
C27 C28 C33 C32 -179.7(5) . . . . ?
C29 C28 C33 C32 0.5(8) . . . . ?
C32 C33 C34 C25 -179.4(6) . . . . ?
C28 C33 C34 C25 -0.7(8) . . . . ?
C26 C25 C34 C33 -0.3(9) . . . . ?
C24 C25 C34 C33 177.5(6) . . . . ?
N1 C41 C42 C43 -0.3(14) . . . . ?
C41 C42 C43 N2 178.0(7) . . . . ?
C41 C42 C43 C44 -0.7(11) . . . . ?
C42 C43 C44 C45 1.4(10) . . . . ?
N2 C43 C44 C45 -177.3(6) . . . . ?
C43 C44 C45 N1 -1.5(13) . . . . ?
N2 C46 C47 N3 -56.5(7) . . . . ?
N2 C48 C49 N3 51.6(8) . . . . ?
N4 C50 C51 C52 -0.4(12) . . . . ?
C50 C51 C52 N3 178.5(6) . . . . ?
C50 C51 C52 C53 0.7(10) . . . . ?
C51 C52 C53 C54 -0.4(10) . . . . ?
N3 C52 C53 C54 -178.2(6) . . . . ?
C52 C53 C54 N4 -0.2(12) . . . . ?
N5 C55 C56 C57 -1.3(12) . . . . ?
C55 C56 C57 N6 178.4(6) . . . . ?
C55 C56 C57 C58 2.1(10) . . . . ?
N6 C57 C58 C59 -178.4(6) . . . . ?
C56 C57 C58 C59 -2.2(9) . . . . ?
C57 C58 C59 N5 1.4(11) . . . . ?
N6 C60 C61 N7 -50.3(8) . . . . ?
N6 C62 C63 N7 44.2(10) . . . . ?
N8 C64 C65 C66 -1.4(14) . . . . ?
C64 C65 C66 N7 179.5(7) . . . . ?
C64 C65 C66 C67 1.1(10) . . . . ?
N7 C66 C67 C68 -178.1(6) . . . . ?
C65 C66 C67 C68 0.3(9) . . . . ?
C66 C67 C68 N8 -1.6(11) . . . . ?
C42 C41 N1 C45 0.4(13) . . . . ?
C44 C45 N1 C41 0.5(12) . . . . ?
C42 C43 N2 C48 154.5(7) . . . . ?
C44 C43 N2 C48 -26.9(9) . . . . ?
C42 C43 N2 C46 13.3(9) . . . . ?
C44 C43 N2 C46 -168.1(6) . . . . ?
C49 C48 N2 C43 166.3(5) . . . . ?
C49 C48 N2 C46 -50.1(7) . . . . ?
C47 C46 N2 C43 -163.8(5) . . . . ?
C47 C46 N2 C48 52.3(7) . . . . ?
C51 C52 N3 C49 143.5(7) . . . . ?
C53 C52 N3 C49 -38.9(9) . . . . ?
C51 C52 N3 C47 6.4(9) . . . . ?
C53 C52 N3 C47 -176.0(6) . . . . ?
C48 C49 N3 C52 165.7(6) . . . . ?
C48 C49 N3 C47 -53.9(7) . . . . ?
C46 C47 N3 C52 -163.1(5) . . . . ?
C46 C47 N3 C49 56.3(6) . . . . ?
C51 C50 N4 C54 -0.2(11) . . . . ?
C53 C54 N4 C50 0.6(11) . . . . ?
C58 C59 N5 C55 -0.3(10) . . . . ?
C56 C55 N5 C59 0.3(11) . . . . ?
C56 C57 N6 C62 151.3(6) . . . . ?
C58 C57 N6 C62 -32.8(9) . . . . ?
C56 C57 N6 C60 6.5(9) . . . . ?
C58 C57 N6 C60 -177.5(6) . . . . ?
C63 C62 N6 C57 168.2(6) . . . . ?
C63 C62 N6 C60 -44.8(9) . . . . ?
C61 C60 N6 C57 -165.2(5) . . . . ?
C61 C60 N6 C62 47.9(8) . . . . ?
C67 C66 N7 C63 -26.6(9) . . . . ?
C65 C66 N7 C63 155.2(7) . . . . ?
C67 C66 N7 C61 -173.8(6) . . . . ?
C65 C66 N7 C61 7.9(9) . . . . ?
C62 C63 N7 C66 165.8(6) . . . . ?
C62 C63 N7 C61 -44.8(9) . . . . ?
C60 C61 N7 C66 -162.9(5) . . . . ?
C60 C61 N7 C63 47.6(8) . . . . ?
C65 C64 N8 C68 0.2(12) . . . . ?
C67 C68 N8 C64 1.3(11) . . . . ?

####################################################################### 
# 
# 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_BTMEA-bpen2
_database_code_depnum_ccdc_archive 'CCDC 2059427'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;Universite Rennes
France
;
_audit_update_record             
;
2021-01-28 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;

_audit_creation_date             2020-11-16T09:25:40-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_formula_sum            'C44 H34 N4 Te2'
_chemical_formula_moiety         'C20 H14 Te2, 2(C12 H10 N2)'
_chemical_formula_weight         873.95

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.390(2)
_cell_length_b                   11.252(2)
_cell_length_c                   16.357(4)
_cell_angle_alpha                98.128(7)
_cell_angle_beta                 91.282(7)
_cell_angle_gamma                96.440(7)
_cell_volume                     1879.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.69
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860

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

_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_T_max  0.969

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.5893  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.7904                          #
#------------------------------------------------------------------------------# 
#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_orient_matrix_ub_11      -0.053941
_diffrn_orient_matrix_ub_12      -0.080378
_diffrn_orient_matrix_ub_13      -0.010809
_diffrn_orient_matrix_ub_21      -0.035565
_diffrn_orient_matrix_ub_22      0.021702
_diffrn_orient_matrix_ub_23      -0.052537
_diffrn_orient_matrix_ub_31      0.072259
_diffrn_orient_matrix_ub_32      -0.035192
_diffrn_orient_matrix_ub_33      -0.030705
_diffrn_measurement_device_type  'APEXII Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_number            44808
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.376
_diffrn_reflns_theta_max         27.622
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             8660
_reflns_number_gt                5529
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+1.4954P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8660
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1113
_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
_refine_diff_density_max         1.451
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.096

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0136(4) 0.0631(4) 0.7716(3) 0.0484(10) Uani 1 1 d . . . . .
C2 C -0.0168(5) -0.0579(5) 0.7783(3) 0.0656(13) Uani 1 1 d . . . . .
H2 H 0.0142 -0.1095 0.7357 0.079 Uiso 1 1 calc R U . . .
C3 C -0.0657(5) -0.1053(5) 0.8480(4) 0.0714(15) Uani 1 1 d . . . . .
H3 H -0.0654 -0.1873 0.8509 0.086 Uiso 1 1 calc R U . . .
C4 C -0.1128(5) -0.0340(5) 0.9103(3) 0.0614(13) Uani 1 1 d . . . . .
H4 H -0.1451 -0.0676 0.9556 0.074 Uiso 1 1 calc R U . . .
C5 C -0.1144(4) 0.0931(4) 0.9087(3) 0.0490(10) Uani 1 1 d . . . . .
C6 C -0.1599(4) 0.1698(4) 0.9725(3) 0.0519(11) Uani 1 1 d . . . . .
H6 H -0.1911 0.1378 1.0186 0.062 Uiso 1 1 calc R U . . .
C7 C -0.1607(4) 0.2924(4) 0.9705(3) 0.0490(10) Uani 1 1 d . . . . .
C8 C -0.2042(4) 0.3723(5) 1.0367(3) 0.0572(12) Uani 1 1 d . . . . .
H8 H -0.2344 0.3421 1.0837 0.069 Uiso 1 1 calc R U . . .
C9 C -0.2022(4) 0.4918(5) 1.0325(3) 0.0641(13) Uani 1 1 d . . . . .
H9 H -0.2304 0.5426 1.0766 0.077 Uiso 1 1 calc R U . . .
C010 C 0.6402(5) 1.0642(5) 0.2600(3) 0.0706(14) Uani 1 1 d . . . . .
H010 H 0.6953 1.0684 0.3062 0.085 Uiso 1 1 calc R U . . .
C10 C -0.1578(4) 0.5401(5) 0.9619(3) 0.0584(12) Uani 1 1 d . . . . .
H10 H -0.1571 0.6225 0.9606 0.07 Uiso 1 1 calc R U . . .
C11 C -0.1158(4) 0.4691(4) 0.8952(3) 0.0461(10) Uani 1 1 d . . . . .
C12 C -0.1139(4) 0.3411(4) 0.8982(2) 0.0401(9) Uani 1 1 d . . . . .
C012 C 0.4445(5) 0.9937(6) 0.1845(4) 0.0749(15) Uani 1 1 d . . . . .
H012 H 0.3631 0.949 0.178 0.09 Uiso 1 1 calc R U . . .
C13 C -0.0660(4) 0.2647(4) 0.8349(2) 0.0410(9) Uani 1 1 d . . . . .
H13 H -0.0341 0.2966 0.789 0.049 Uiso 1 1 calc R U . . .
C013 C 0.6768(6) 1.1261(5) 0.1963(4) 0.0765(15) Uani 1 1 d . . . . .
H013 H 0.7581 1.171 0.2008 0.092 Uiso 1 1 calc R U . . .
C14 C -0.0642(4) 0.1422(4) 0.8379(2) 0.0415(9) Uani 1 1 d . . . . .
C15 C 0.0403(4) 0.1098(4) 0.7023(3) 0.0518(11) Uani 1 1 d . . . . .
C16 C 0.0910(5) 0.1500(5) 0.6451(3) 0.0590(12) Uani 1 1 d . . . . .
C016 C 0.4900(6) 1.0590(6) 0.1236(4) 0.0821(17) Uani 1 1 d . . . . .
H016 H 0.4379 1.0558 0.0762 0.098 Uiso 1 1 calc R U . . .
C17 C 0.1923(7) 0.0519(5) 0.4796(4) 0.096(2) Uani 1 1 d . . . . .
H17A H 0.2328 0.0623 0.4285 0.144 Uiso 1 1 calc R U . . .
H17B H 0.243 0.0062 0.5105 0.144 Uiso 1 1 calc R U . . .
H17C H 0.1069 0.0096 0.4682 0.144 Uiso 1 1 calc R U . . .
C18 C -0.0692(4) 0.5180(4) 0.8238(3) 0.0496(10) Uani 1 1 d . . . . .
C19 C -0.0256(5) 0.5526(4) 0.7627(3) 0.0540(11) Uani 1 1 d . . . . .
C20 C 0.2414(5) 0.5470(6) 0.6995(4) 0.0830(17) Uani 1 1 d . . . . .
H20A H 0.3066 0.563 0.6606 0.125 Uiso 1 1 calc R U . . .
H20B H 0.2698 0.5886 0.7533 0.125 Uiso 1 1 calc R U . . .
H20C H 0.227 0.4617 0.7014 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3004(6) 0.2491(5) 0.3239(4) 0.0773(15) Uani 1 1 d . . . . .
H21 H 0.265 0.1691 0.3089 0.093 Uiso 1 1 calc R U . . .
C22 C 0.3423(6) 0.3131(5) 0.2620(4) 0.0765(16) Uani 1 1 d . . . . .
H22 H 0.3349 0.2761 0.2073 0.092 Uiso 1 1 calc R U . . .
C23 C 0.3953(5) 0.4319(4) 0.2809(3) 0.0549(11) Uani 1 1 d . . . . .
C24 C 0.4040(5) 0.4791(4) 0.3643(3) 0.0664(13) Uani 1 1 d . . . . .
H24 H 0.4409 0.5583 0.3809 0.08 Uiso 1 1 calc R U . . .
C25 C 0.3579(6) 0.4089(5) 0.4228(4) 0.0785(16) Uani 1 1 d . . . . .
H25 H 0.3628 0.4438 0.478 0.094 Uiso 1 1 calc R U . . .
C26 C 0.4392(5) 0.5013(5) 0.2161(3) 0.0647(13) Uani 1 1 d . . . . .
H26 H 0.4094 0.4696 0.1625 0.078 Uiso 1 1 calc R U . . .
C27 C 0.5170(5) 0.6046(4) 0.2248(3) 0.0561(11) Uani 1 1 d . . . . .
H27 H 0.5459 0.6376 0.2783 0.067 Uiso 1 1 calc R U . . .
C28 C 0.5615(4) 0.6712(4) 0.1588(3) 0.0533(11) Uani 1 1 d . . . . .
C29 C 0.6720(5) 0.7536(4) 0.1698(3) 0.0626(13) Uani 1 1 d . . . . .
H29 H 0.7178 0.7686 0.2204 0.075 Uiso 1 1 calc R U . . .
C30 C 0.7139(5) 0.8131(5) 0.1058(4) 0.0697(14) Uani 1 1 d . . . . .
H30 H 0.7887 0.8675 0.1151 0.084 Uiso 1 1 calc R U . . .
C31 C 0.5485(6) 0.7213(6) 0.0223(4) 0.0787(16) Uani 1 1 d . . . . .
H31 H 0.5036 0.71 -0.0285 0.094 Uiso 1 1 calc R U . . .
C32 C 0.4985(5) 0.6565(5) 0.0817(3) 0.0670(14) Uani 1 1 d . . . . .
H32 H 0.4232 0.6031 0.0703 0.08 Uiso 1 1 calc R U . . .
C33 C 0.1802(5) 0.6771(5) 0.4626(4) 0.0732(15) Uani 1 1 d . . . . .
H33 H 0.0983 0.6333 0.4573 0.088 Uiso 1 1 calc R U . . .
C34 C 0.2213(6) 0.7319(5) 0.3974(4) 0.0735(15) Uani 1 1 d . . . . .
H34 H 0.1695 0.7229 0.3493 0.088 Uiso 1 1 calc R U . . .
C35 C 0.3425(5) 0.8021(5) 0.4030(3) 0.0632(13) Uani 1 1 d . . . . .
C36 C 0.4136(5) 0.8052(5) 0.4754(4) 0.0685(14) Uani 1 1 d . . . . .
H36 H 0.4959 0.8481 0.4823 0.082 Uiso 1 1 calc R U . . .
C37 C 0.3630(5) 0.7442(5) 0.5390(3) 0.0652(13) Uani 1 1 d . . . . .
H37 H 0.4132 0.7485 0.5873 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3808(6) 0.8645(5) 0.3310(4) 0.0770(16) Uani 1 1 d . . . . .
H38 H 0.3224 0.8528 0.2859 0.092 Uiso 1 1 calc R U . . .
C39 C 0.4843(6) 0.9309(5) 0.3258(4) 0.0760(15) Uani 1 1 d . . . . .
H39 H 0.544 0.9409 0.3702 0.091 Uiso 1 1 calc R U . . .
C40 C 0.5199(6) 0.9951(5) 0.2549(3) 0.0662(14) Uani 1 1 d . . . . .
Te1 Te 0.17931(3) 0.22212(3) 0.54877(2) 0.06555(13) Uani 1 1 d . . . . .
Te2 Te 0.06591(3) 0.60851(3) 0.66256(2) 0.05708(12) Uani 1 1 d . . . . .
N1 N 0.3070(5) 0.2939(4) 0.4039(3) 0.0725(12) Uani 1 1 d . . . . .
N2 N 0.6546(4) 0.7981(4) 0.0315(3) 0.0719(12) Uani 1 1 d . . . . .
N3 N 0.2473(4) 0.6810(4) 0.5332(3) 0.0647(11) Uani 1 1 d . . . . .
N4 N 0.6042(5) 1.1262(5) 0.1291(3) 0.0817(14) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.378(7) . ?
C1 C15 1.416(7) . ?
C1 C14 1.451(6) . ?
C2 C3 1.407(7) . ?
C2 H2 0.93 . ?
C3 C4 1.343(7) . ?
C3 H3 0.93 . ?
C4 C5 1.436(6) . ?
C4 H4 0.93 . ?
C5 C6 1.385(6) . ?
C5 C14 1.435(5) . ?
C6 C7 1.386(6) . ?
C6 H6 0.93 . ?
C7 C8 1.423(6) . ?
C7 C12 1.443(6) . ?
C8 C9 1.354(7) . ?
C8 H8 0.93 . ?
C9 C10 1.409(7) . ?
C9 H9 0.93 . ?
C010 C013 1.370(8) . ?
C010 C40 1.391(8) . ?
C010 H010 0.93 . ?
C10 C11 1.368(6) . ?
C10 H10 0.93 . ?
C11 C18 1.429(6) . ?
C11 C12 1.450(6) . ?
C12 C13 1.388(5) . ?
C012 C40 1.375(7) . ?
C012 C016 1.381(8) . ?
C012 H012 0.93 . ?
C13 C14 1.388(6) . ?
C13 H13 0.93 . ?
C013 N4 1.320(7) . ?
C013 H013 0.93 . ?
C15 C16 1.203(7) . ?
C16 Te1 2.059(5) . ?
C016 N4 1.327(7) . ?
C016 H016 0.93 . ?
C17 Te1 2.102(5) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C18 C19 1.204(6) . ?
C19 Te2 2.051(5) . ?
C20 Te2 2.126(5) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 N1 1.332(7) . ?
C21 C22 1.374(8) . ?
C21 H21 0.93 . ?
C22 C23 1.377(7) . ?
C22 H22 0.93 . ?
C23 C24 1.388(7) . ?
C23 C26 1.455(7) . ?
C24 C25 1.386(7) . ?
C24 H24 0.93 . ?
C25 N1 1.333(7) . ?
C25 H25 0.93 . ?
C26 C27 1.328(7) . ?
C26 H26 0.93 . ?
C27 C28 1.453(7) . ?
C27 H27 0.93 . ?
C28 C29 1.384(7) . ?
C28 C32 1.388(7) . ?
C29 C30 1.373(7) . ?
C29 H29 0.93 . ?
C30 N2 1.331(7) . ?
C30 H30 0.93 . ?
C31 N2 1.315(7) . ?
C31 C32 1.371(7) . ?
C31 H31 0.93 . ?
C32 H32 0.93 . ?
C33 N3 1.329(7) . ?
C33 C34 1.358(7) . ?
C33 H33 0.93 . ?
C34 C35 1.403(8) . ?
C34 H34 0.93 . ?
C35 C36 1.376(7) . ?
C35 C38 1.494(8) . ?
C36 C37 1.405(7) . ?
C36 H36 0.93 . ?
C37 N3 1.320(7) . ?
C37 H37 0.93 . ?
C38 C39 1.251(8) . ?
C38 H38 0.93 . ?
C39 C40 1.483(7) . ?
C39 H39 0.93 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C15 120.9(4) . . ?
C2 C1 C14 118.5(4) . . ?
C15 C1 C14 120.6(4) . . ?
C1 C2 C3 121.8(5) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 H2 119.1 . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 121.4(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C14 119.0(4) . . ?
C6 C5 C4 123.0(4) . . ?
C14 C5 C4 118.0(4) . . ?
C5 C6 C7 122.6(4) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C8 122.9(4) . . ?
C6 C7 C12 118.4(4) . . ?
C8 C7 C12 118.7(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.7(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C013 C010 C40 119.3(5) . . ?
C013 C010 H010 120.3 . . ?
C40 C010 H010 120.3 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C18 122.0(4) . . ?
C10 C11 C12 118.9(4) . . ?
C18 C11 C12 119.0(4) . . ?
C13 C12 C7 119.0(4) . . ?
C13 C12 C11 122.2(4) . . ?
C7 C12 C11 118.7(4) . . ?
C40 C012 C016 119.7(5) . . ?
C40 C012 H012 120.1 . . ?
C016 C012 H012 120.1 . . ?
C12 C13 C14 122.2(4) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
N4 C013 C010 124.3(5) . . ?
N4 C013 H013 117.8 . . ?
C010 C013 H013 117.8 . . ?
C13 C14 C5 118.7(4) . . ?
C13 C14 C1 121.8(4) . . ?
C5 C14 C1 119.5(4) . . ?
C16 C15 C1 177.3(5) . . ?
C15 C16 Te1 178.8(4) . . ?
N4 C016 C012 123.6(5) . . ?
N4 C016 H016 118.2 . . ?
C012 C016 H016 118.2 . . ?
Te1 C17 H17A 109.5 . . ?
Te1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Te1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C11 175.7(5) . . ?
C18 C19 Te2 174.5(4) . . ?
Te2 C20 H20A 109.5 . . ?
Te2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Te2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 124.4(5) . . ?
N1 C21 H21 117.8 . . ?
C22 C21 H21 117.8 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 116.0(5) . . ?
C22 C23 C26 120.8(5) . . ?
C24 C23 C26 123.2(5) . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
N1 C25 C24 123.2(5) . . ?
N1 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C27 C26 C23 127.3(5) . . ?
C27 C26 H26 116.3 . . ?
C23 C26 H26 116.3 . . ?
C26 C27 C28 126.3(5) . . ?
C26 C27 H27 116.8 . . ?
C28 C27 H27 116.8 . . ?
C29 C28 C32 115.8(5) . . ?
C29 C28 C27 121.0(4) . . ?
C32 C28 C27 123.2(4) . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
N2 C30 C29 124.5(5) . . ?
N2 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
N2 C31 C32 125.3(5) . . ?
N2 C31 H31 117.3 . . ?
C32 C31 H31 117.3 . . ?
C31 C32 C28 119.4(5) . . ?
C31 C32 H32 120.3 . . ?
C28 C32 H32 120.3 . . ?
N3 C33 C34 125.4(5) . . ?
N3 C33 H33 117.3 . . ?
C34 C33 H33 117.3 . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 115.4(5) . . ?
C36 C35 C38 127.1(5) . . ?
C34 C35 C38 117.5(5) . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
N3 C37 C36 123.0(5) . . ?
N3 C37 H37 118.5 . . ?
C36 C37 H37 118.5 . . ?
C39 C38 C35 126.0(6) . . ?
C39 C38 H38 117 . . ?
C35 C38 H38 117 . . ?
C38 C39 C40 125.5(6) . . ?
C38 C39 H39 117.2 . . ?
C40 C39 H39 117.2 . . ?
C012 C40 C010 116.6(5) . . ?
C012 C40 C39 126.1(5) . . ?
C010 C40 C39 117.2(5) . . ?
C16 Te1 C17 93.5(2) . . ?
C19 Te2 C20 91.2(2) . . ?
C21 N1 C25 115.9(5) . . ?
C31 N2 C30 115.0(5) . . ?
C37 N3 C33 116.0(5) . . ?
C013 N4 C016 116.4(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
C15 C1 C2 C3 177.7(5) . . . . ?
C14 C1 C2 C3 -1.0(7) . . . . ?
C1 C2 C3 C4 0.9(8) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 -178.7(5) . . . . ?
C3 C4 C5 C14 0.2(7) . . . . ?
C14 C5 C6 C7 1.0(6) . . . . ?
C4 C5 C6 C7 179.8(4) . . . . ?
C5 C6 C7 C8 -178.4(4) . . . . ?
C5 C6 C7 C12 0.9(6) . . . . ?
C6 C7 C8 C9 179.4(4) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 0.5(7) . . . . ?
C8 C9 C10 C11 0.3(7) . . . . ?
C9 C10 C11 C18 -179.2(4) . . . . ?
C9 C10 C11 C12 -1.5(7) . . . . ?
C6 C7 C12 C13 -2.1(6) . . . . ?
C8 C7 C12 C13 177.2(4) . . . . ?
C6 C7 C12 C11 179.3(4) . . . . ?
C8 C7 C12 C11 -1.4(6) . . . . ?
C10 C11 C12 C13 -176.4(4) . . . . ?
C18 C11 C12 C13 1.3(6) . . . . ?
C10 C11 C12 C7 2.1(6) . . . . ?
C18 C11 C12 C7 179.8(4) . . . . ?
C7 C12 C13 C14 1.5(6) . . . . ?
C11 C12 C13 C14 180.0(4) . . . . ?
C40 C010 C013 N4 0.7(9) . . . . ?
C12 C13 C14 C5 0.4(6) . . . . ?
C12 C13 C14 C1 -179.8(4) . . . . ?
C6 C5 C14 C13 -1.7(6) . . . . ?
C4 C5 C14 C13 179.5(4) . . . . ?
C6 C5 C14 C1 178.6(4) . . . . ?
C4 C5 C14 C1 -0.3(6) . . . . ?
C2 C1 C14 C13 -179.0(4) . . . . ?
C15 C1 C14 C13 2.3(6) . . . . ?
C2 C1 C14 C5 0.7(6) . . . . ?
C15 C1 C14 C5 -178.0(4) . . . . ?
C40 C012 C016 N4 -1.0(10) . . . . ?
N1 C21 C22 C23 -0.1(10) . . . . ?
C21 C22 C23 C24 0.8(8) . . . . ?
C21 C22 C23 C26 -179.5(5) . . . . ?
C22 C23 C24 C25 -1.6(8) . . . . ?
C26 C23 C24 C25 178.7(5) . . . . ?
C23 C24 C25 N1 1.8(9) . . . . ?
C22 C23 C26 C27 -163.6(5) . . . . ?
C24 C23 C26 C27 16.2(8) . . . . ?
C23 C26 C27 C28 178.8(5) . . . . ?
C26 C27 C28 C29 -158.7(5) . . . . ?
C26 C27 C28 C32 20.7(8) . . . . ?
C32 C28 C29 C30 -1.1(7) . . . . ?
C27 C28 C29 C30 178.3(5) . . . . ?
C28 C29 C30 N2 0.3(8) . . . . ?
N2 C31 C32 C28 0.6(10) . . . . ?
C29 C28 C32 C31 0.7(7) . . . . ?
C27 C28 C32 C31 -178.7(5) . . . . ?
N3 C33 C34 C35 -1.9(9) . . . . ?
C33 C34 C35 C36 2.6(8) . . . . ?
C33 C34 C35 C38 -177.5(5) . . . . ?
C34 C35 C36 C37 -2.0(7) . . . . ?
C38 C35 C36 C37 178.2(5) . . . . ?
C35 C36 C37 N3 0.4(8) . . . . ?
C36 C35 C38 C39 -0.8(10) . . . . ?
C34 C35 C38 C39 179.4(6) . . . . ?
C35 C38 C39 C40 -178.2(5) . . . . ?
C016 C012 C40 C010 0.0(8) . . . . ?
C016 C012 C40 C39 179.4(6) . . . . ?
C013 C010 C40 C012 0.1(8) . . . . ?
C013 C010 C40 C39 -179.4(5) . . . . ?
C38 C39 C40 C012 1.3(10) . . . . ?
C38 C39 C40 C010 -179.4(6) . . . . ?
C22 C21 N1 C25 0.2(9) . . . . ?
C24 C25 N1 C21 -1.1(9) . . . . ?
C32 C31 N2 C30 -1.4(9) . . . . ?
C29 C30 N2 C31 0.9(8) . . . . ?
C36 C37 N3 C33 0.5(8) . . . . ?
C34 C33 N3 C37 0.3(9) . . . . ?
C010 C013 N4 C016 -1.5(9) . . . . ?
C012 C016 N4 C013 1.6(10) . . . . ?

