# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

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

data_Compound_II
_database_code_depnum_ccdc_archive 'CCDC 1561824'
loop_
_audit_author_name
_audit_author_address
'Alexander Blake'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2019-05-24 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
## Formerly VLAJBA 

_nottingham_internal_coll_name   VLAJBA
_nottingham_internal_coll_number 14807
_nottingham_internal_coll_client VL/AJB
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_time '8.0, 32.0'
_nottingham_internal_coll_frame_width 1.0
_nottingham_internal_coll_frame_method omega
_nottingham_internal_coll_user   pcxjpti
_nottingham_internal_coll_date   15/06/2015
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'GVB, PL13110001'
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_user pcxjpti
_nottingham_internal_process_date 15/06/2015
_nottingham_internal_solution_user 'Jeremiah Philip Tidey'
_nottingham_internal_solution_date 15/06/2015
_nottingham_internal_refinement_user 'Jeremiah Philip Tidey'
_nottingham_internal_refinement_date 15/06/2015
_nottingham_internal_self_validation_user 'Jeremiah Philip Tidey'
_nottingham_internal_self_validation_date 15/06/2015
_nottingham_internal_self_archive_date ?
_nottingham_internal_validation_user JPT/AJB
_nottingham_internal_validation_date 15/06/2015
_nottingham_internal_archive_date ?


_refine_special_details          
;
Three reflections omitted on account of them being extreme outliers.
;
_audit_creation_date             2015-06-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H50 N8 Se4 Te2, 2(C9 H11 I2 Te)'
_chemical_formula_sum            'C56 H72 I4 N8 Se4 Te4'
_chemical_formula_weight         2191.05
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C28 H34 N4 I2 Se2 Te2'
_chemical_oxdiff_usercomment     
;
GVB-599 VLAJBA #14807 orange plate mounted in fomblin film on micromount 
for JPT/VL/AJB
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.1759 6.3531 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.25477(18)
_cell_length_b                   16.5149(4)
_cell_length_c                   26.0208(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.7335(18)
_cell_angle_gamma                90
_cell_volume                     3547.04(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5596
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      73.329
_cell_measurement_theta_min      4.318
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    29.166
_exptl_absorpt_correction_T_max  0.523
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.0714
_exptl_crystal_size_mid          0.0358
_exptl_crystal_size_min          0.0266
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.050
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14667
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.569
_diffrn_reflns_theta_min         4.326
_diffrn_ambient_environment      'N~2~ gas'
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N~2~'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2349
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00  -16.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   90.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega    0.00   28.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   38.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0792 -125.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
  4 omega   61.00   91.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000  -90.0000 30

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00   76.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
  6 omega   61.00   93.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -45.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   60.00  160.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000   15.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  8 omega   60.00  108.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  -90.0000 48

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   91.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -30.0000 -180.0000 51

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00  122.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000 -125.0000  150.0000 88

#__ type_ start__ end____ width___ exp.time_
 11 omega   37.00  116.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      104.5000  -77.0000  -30.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0242035000
_diffrn_orient_matrix_UB_12      0.0844426000
_diffrn_orient_matrix_UB_13      -0.0240272000
_diffrn_orient_matrix_UB_21      -0.1390548000
_diffrn_orient_matrix_UB_22      0.0167921000
_diffrn_orient_matrix_UB_23      0.0374886000
_diffrn_orient_matrix_UB_31      0.1219710000
_diffrn_orient_matrix_UB_32      0.0358668000
_diffrn_orient_matrix_UB_33      0.0390878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus X-ray tube'
_diffrn_source_type              'Agilent SuperNova'
_reflns_Friedel_coverage         .
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5784
_reflns_number_total             6935
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.74
_refine_diff_density_min         -1.15
_refine_diff_density_rms         0.14
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      0.99
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0734
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C15(H15), C13(H13), C24(H24), C22(H22), C2(H2), C3(H3)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C19(H19A,H19B,H19C), C4(H4A,H4B,H4C), C18(H18A,H18B,H18C), C17(H17A,
 H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Te1 Te 0.19253(4) 0.56813(2) 0.47128(2) 0.02083(7) Uani 1 1 d . . . . .
I2 I 0.32514(4) 0.42249(2) 0.91666(2) 0.02555(8) Uani 1 1 d . . . . .
Te2 Te 0.26065(3) 0.51032(2) 0.81642(2) 0.02115(8) Uani 1 1 d . . . . .
I1 I 0.18539(5) 0.59562(2) 0.72191(2) 0.03882(10) Uani 1 1 d . . . . .
Se2 Se 0.00217(6) 0.49569(3) 0.39869(2) 0.02078(11) Uani 1 1 d . . . . .
Se1 Se 0.39408(7) 0.65984(4) 0.54341(2) 0.03094(13) Uani 1 1 d . . . . .
N4 N 0.2537(5) 0.4323(3) 0.33337(15) 0.0203(8) Uani 1 1 d . . . . .
N3 N 0.1697(5) 0.3434(3) 0.38824(15) 0.0194(8) Uani 1 1 d . . . . .
C9 C 0.2668(7) 0.5051(3) 0.3018(2) 0.0294(11) Uani 1 1 d . . . . .
H9A H 0.3807 0.5143 0.2934 0.044 Uiso 1 1 calc GR . . . .
H9B H 0.2253 0.5517 0.3209 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.2034 0.4980 0.2701 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.2860(6) 0.3068(3) 0.35928(19) 0.0250(10) Uani 1 1 d . . . . .
H7 H 0.3230 0.2525 0.3627 0.030 Uiso 1 1 calc R . . . .
C8 C 0.3384(6) 0.3619(3) 0.32499(19) 0.0253(10) Uani 1 1 d . . . . .
H8 H 0.4189 0.3537 0.2998 0.030 Uiso 1 1 calc R . . . .
C10 C 0.1492(6) 0.4208(3) 0.37262(18) 0.0194(9) Uani 1 1 d . . . . .
C12 C 0.4622(6) 0.6232(3) 0.39876(19) 0.0251(10) Uani 1 1 d . . . . .
C15 C 0.2977(6) 0.7553(3) 0.35650(19) 0.0231(10) Uani 1 1 d . . . . .
H15 H 0.2396 0.7983 0.3405 0.028 Uiso 1 1 calc R . . . .
C11 C 0.3034(5) 0.6399(3) 0.41302(17) 0.0187(9) Uani 1 1 d . . . . .
C14 C 0.4611(6) 0.7432(4) 0.34435(19) 0.0265(11) Uani 1 1 d . . . . .
C13 C 0.5388(6) 0.6759(3) 0.3647(2) 0.0263(11) Uani 1 1 d . . . . .
H13 H 0.6475 0.6652 0.3552 0.032 Uiso 1 1 calc R . . . .
C24 C -0.1268(6) 0.3397(3) 0.77572(19) 0.0203(9) Uani 1 1 d . . . . .
H24 H -0.1388 0.2950 0.7530 0.024 Uiso 1 1 calc R . . . .
C22 C -0.2374(6) 0.4274(3) 0.8391(2) 0.0241(10) Uani 1 1 d . . . . .
H22 H -0.3255 0.4431 0.8600 0.029 Uiso 1 1 calc R . . . .
C25 C 0.0192(6) 0.3816(3) 0.77703(19) 0.0227(10) Uani 1 1 d . . . . .
C23 C -0.2557(5) 0.3613(3) 0.8067(2) 0.0229(10) Uani 1 1 d . . . . .
C26 C -0.0851(7) 0.5444(3) 0.8771(2) 0.0312(12) Uani 1 1 d . . . . .
H26A H -0.1855 0.5483 0.8966 0.047 Uiso 1 1 calc GR . . . .
H26B H -0.0714 0.5935 0.8564 0.047 Uiso 1 1 calc GR . . . .
H26C H 0.0071 0.5386 0.9009 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.1510(6) 0.3552(4) 0.7412(2) 0.0300(12) Uani 1 1 d . . . . .
H28A H 0.1669 0.3968 0.7149 0.045 Uiso 1 1 calc GR . . . .
H28B H 0.1198 0.3041 0.7247 0.045 Uiso 1 1 calc GR . . . .
H28C H 0.2521 0.3475 0.7608 0.045 Uiso 1 1 calc GR . . . .
C21 C -0.0934(6) 0.4713(3) 0.84193(18) 0.0209(9) Uani 1 1 d . . . . .
C27 C -0.4106(6) 0.3133(4) 0.8054(3) 0.0348(13) Uani 1 1 d . . . . .
H27A H -0.3968 0.2640 0.8259 0.052 Uiso 1 1 calc GR . . . .
H27B H -0.4374 0.2986 0.7698 0.052 Uiso 1 1 calc GR . . . .
H27C H -0.4984 0.3460 0.8196 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.0358(5) 0.4472(3) 0.81105(19) 0.0189(9) Uani 1 1 d . . . . .
N2 N 0.3381(5) 0.8188(3) 0.50073(16) 0.0270(9) Uani 1 1 d . . . . .
N1 N 0.1550(6) 0.7855(3) 0.55591(16) 0.0258(9) Uani 1 1 d . . . . .
C19 C 0.0449(6) 0.7248(3) 0.4045(2) 0.0296(12) Uani 1 1 d . . . . .
H19A H 0.0375 0.7381 0.4411 0.044 Uiso 1 1 calc GR . . . .
H19B H -0.0237 0.6778 0.3968 0.044 Uiso 1 1 calc GR . . . .
H19C H 0.0083 0.7711 0.3839 0.044 Uiso 1 1 calc GR . . . .
C1 C 0.2922(6) 0.7591(3) 0.53303(19) 0.0243(10) Uani 1 1 d . . . . .
C16 C 0.2184(6) 0.7053(3) 0.39172(19) 0.0208(10) Uani 1 1 d . . . . .
C4 C 0.4836(7) 0.8183(4) 0.4697(2) 0.0362(13) Uani 1 1 d . . . . .
H4A H 0.5751 0.8391 0.4902 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.4668 0.8528 0.4395 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.5068 0.7629 0.4587 0.054 Uiso 1 1 calc GR . . . .
C2 C 0.1160(7) 0.8612(4) 0.5383(2) 0.0314(12) Uani 1 1 d . . . . .
H2 H 0.0256 0.8927 0.5483 0.038 Uiso 1 1 calc R . . . .
C5 C 0.0645(7) 0.7419(4) 0.5948(2) 0.0291(11) Uani 1 1 d . . . . .
H5A H 0.0251 0.7807 0.6209 0.035 Uiso 1 1 calc R . . . .
H5B H 0.1370 0.7027 0.6124 0.035 Uiso 1 1 calc R . . . .
C3 C 0.2315(7) 0.8832(4) 0.5034(2) 0.0306(12) Uani 1 1 d . . . . .
H3 H 0.2369 0.9327 0.4849 0.037 Uiso 1 1 calc R . . . .
C6 C 0.0796(6) 0.3031(3) 0.42888(18) 0.0227(10) Uani 1 1 d . . . . .
H6A H 0.0409 0.3438 0.4539 0.027 Uiso 1 1 calc R . . . .
H6B H 0.1512 0.2645 0.4474 0.027 Uiso 1 1 calc R . . . .
C18 C 0.5487(7) 0.8035(4) 0.3121(2) 0.0314(12) Uani 1 1 d . . . . .
H18A H 0.4752 0.8243 0.2854 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.6418 0.7773 0.2960 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.5866 0.8483 0.3338 0.047 Uiso 1 1 calc GR . . . .
C17 C 0.5556(7) 0.5513(4) 0.4189(3) 0.0403(15) Uani 1 1 d . . . . .
H17A H 0.5802 0.5591 0.4555 0.060 Uiso 1 1 calc GR . . . .
H17B H 0.6568 0.5458 0.4000 0.060 Uiso 1 1 calc GR . . . .
H17C H 0.4904 0.5021 0.4144 0.060 Uiso 1 1 calc GR . . . .


_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
Te1 Se1 2.9163(7) . ?
Te1 Se2 2.7189(6) . ?
Te1 C11 2.139(5) . ?
Te2 I1 2.8946(5) . ?
Te2 I2 3.0257(4) . ?
Te2 C20 2.132(4) . ?
Se2 C10 1.866(5) . ?
Se1 C1 1.860(6) . ?
N4 C9 1.460(7) . ?
N4 C8 1.375(7) . ?
N4 C10 1.358(6) . ?
N3 C7 1.369(6) . ?
N3 C10 1.352(6) . ?
N3 C6 1.460(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.350(8) . ?
C8 H8 0.9500 . ?
C12 C11 1.395(7) . ?
C12 C13 1.399(8) . ?
C12 C17 1.507(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.404(7) . ?
C15 C16 1.402(7) . ?
C11 C16 1.399(7) . ?
C14 C13 1.385(8) . ?
C14 C18 1.494(8) . ?
C13 H13 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.390(7) . ?
C24 C23 1.390(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(8) . ?
C22 C21 1.394(7) . ?
C25 C28 1.506(7) . ?
C25 C20 1.404(7) . ?
C23 C27 1.504(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C21 1.515(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C20 1.401(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
N2 C1 1.353(7) . ?
N2 C4 1.455(7) . ?
N2 C3 1.383(8) . ?
N1 C1 1.358(7) . ?
N1 C2 1.367(7) . ?
N1 C5 1.457(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C16 1.509(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.373(8) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(7) 3_566 ?
C3 H3 0.9500 . ?
C6 C5 1.527(7) 3_566 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Se1 Te1 Se2 174.57(2) . . ?
C11 Te1 Se2 90.00(12) . . ?
C11 Te1 Se1 85.57(12) . . ?
I1 Te2 I2 177.625(15) . . ?
C20 Te2 I2 88.02(13) . . ?
C20 Te2 I1 90.30(13) . . ?
C10 Se2 Te1 99.87(15) . . ?
C1 Se1 Te1 96.36(15) . . ?
C8 N4 C9 124.4(4) . . ?
C10 N4 C9 126.2(4) . . ?
C10 N4 C8 109.3(4) . . ?
C7 N3 C6 124.4(4) . . ?
C10 N3 C7 109.8(4) . . ?
C10 N3 C6 125.8(4) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C7 H7 126.3 . . ?
C8 C7 N3 107.4(5) . . ?
C8 C7 H7 126.3 . . ?
N4 C8 H8 126.3 . . ?
C7 C8 N4 107.3(4) . . ?
C7 C8 H8 126.3 . . ?
N4 C10 Se2 127.1(4) . . ?
N3 C10 Se2 126.7(3) . . ?
N3 C10 N4 106.2(4) . . ?
C11 C12 C13 118.6(5) . . ?
C11 C12 C17 122.8(5) . . ?
C13 C12 C17 118.6(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.4(5) . . ?
C12 C11 Te1 119.4(4) . . ?
C12 C11 C16 121.1(5) . . ?
C16 C11 Te1 119.5(3) . . ?
C15 C14 C18 120.3(5) . . ?
C13 C14 C15 118.0(5) . . ?
C13 C14 C18 121.6(5) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.1(5) . . ?
C14 C13 H13 119.0 . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.9(5) . . ?
C23 C22 H22 119.1 . . ?
C23 C22 C21 121.9(5) . . ?
C21 C22 H22 119.1 . . ?
C24 C25 C28 118.3(5) . . ?
C24 C25 C20 118.5(4) . . ?
C20 C25 C28 123.2(4) . . ?
C24 C23 C27 120.6(5) . . ?
C22 C23 C24 118.5(4) . . ?
C22 C23 C27 121.0(5) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 C26 118.6(4) . . ?
C22 C21 C20 118.5(4) . . ?
C20 C21 C26 122.9(4) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C20 Te2 119.8(3) . . ?
C21 C20 Te2 119.5(4) . . ?
C21 C20 C25 120.8(4) . . ?
C1 N2 C4 125.5(5) . . ?
C1 N2 C3 110.2(4) . . ?
C3 N2 C4 124.2(5) . . ?
C1 N1 C2 109.9(4) . . ?
C1 N1 C5 125.7(5) . . ?
C2 N1 C5 124.3(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
N2 C1 Se1 127.1(4) . . ?
N2 C1 N1 106.2(5) . . ?
N1 C1 Se1 126.7(4) . . ?
C15 C16 C19 118.1(4) . . ?
C11 C16 C15 118.5(4) . . ?
C11 C16 C19 123.4(5) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C2 H2 126.2 . . ?
N1 C2 C3 107.5(5) . . ?
C3 C2 H2 126.2 . . ?
N1 C5 H5A 109.4 . . ?
N1 C5 H5B 109.4 . . ?
N1 C5 C6 111.3(4) . 3_566 ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.4 3_566 . ?
C6 C5 H5B 109.4 3_566 . ?
N2 C3 H3 126.9 . . ?
C2 C3 N2 106.1(5) . . ?
C2 C3 H3 126.9 . . ?
N3 C6 C5 109.3(4) . 3_566 ?
N3 C6 H6A 109.8 . . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 3_566 . ?
C5 C6 H6B 109.8 3_566 . ?
H6A C6 H6B 108.3 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 Se2 C10 N4 -89.3(4) . . . . ?
Te1 Se2 C10 N3 92.6(4) . . . . ?
Te1 Se1 C1 N2 -95.4(4) . . . . ?
Te1 Se1 C1 N1 83.6(4) . . . . ?
Te1 C11 C16 C15 175.1(4) . . . . ?
Te1 C11 C16 C19 -5.1(7) . . . . ?
N3 C7 C8 N4 0.2(6) . . . . ?
C9 N4 C8 C7 -175.6(5) . . . . ?
C9 N4 C10 Se2 -3.0(7) . . . . ?
C9 N4 C10 N3 175.3(4) . . . . ?
C7 N3 C10 Se2 178.6(4) . . . . ?
C7 N3 C10 N4 0.2(5) . . . . ?
C7 N3 C6 C5 -84.4(6) . . . 3_566 ?
C8 N4 C10 Se2 -178.5(4) . . . . ?
C8 N4 C10 N3 -0.1(5) . . . . ?
C10 N4 C8 C7 0.0(6) . . . . ?
C10 N3 C7 C8 -0.2(6) . . . . ?
C10 N3 C6 C5 94.0(6) . . . 3_566 ?
C12 C11 C16 C15 -1.6(7) . . . . ?
C12 C11 C16 C19 178.1(5) . . . . ?
C15 C14 C13 C12 -3.6(8) . . . . ?
C11 C12 C13 C14 -0.9(8) . . . . ?
C14 C15 C16 C11 -3.0(8) . . . . ?
C14 C15 C16 C19 177.2(5) . . . . ?
C13 C12 C11 Te1 -173.2(4) . . . . ?
C13 C12 C11 C16 3.5(8) . . . . ?
C24 C25 C20 Te2 177.6(4) . . . . ?
C24 C25 C20 C21 -1.8(7) . . . . ?
C22 C21 C20 Te2 -177.8(4) . . . . ?
C22 C21 C20 C25 1.7(7) . . . . ?
C25 C24 C23 C22 0.9(8) . . . . ?
C25 C24 C23 C27 -178.3(5) . . . . ?
C23 C24 C25 C28 -178.6(5) . . . . ?
C23 C24 C25 C20 0.5(8) . . . . ?
C23 C22 C21 C26 178.0(5) . . . . ?
C23 C22 C21 C20 -0.3(8) . . . . ?
C26 C21 C20 Te2 4.0(7) . . . . ?
C26 C21 C20 C25 -176.5(5) . . . . ?
C28 C25 C20 Te2 -3.4(7) . . . . ?
C28 C25 C20 C21 177.2(5) . . . . ?
C21 C22 C23 C24 -1.0(8) . . . . ?
C21 C22 C23 C27 178.2(5) . . . . ?
N1 C2 C3 N2 0.4(6) . . . . ?
C1 N2 C3 C2 -0.6(6) . . . . ?
C1 N1 C2 C3 -0.1(6) . . . . ?
C1 N1 C5 C6 -97.8(6) . . . 3_566 ?
C16 C15 C14 C13 5.6(8) . . . . ?
C16 C15 C14 C18 -172.0(5) . . . . ?
C4 N2 C1 Se1 -3.8(7) . . . . ?
C4 N2 C1 N1 177.1(5) . . . . ?
C4 N2 C3 C2 -177.2(5) . . . . ?
C2 N1 C1 Se1 -179.4(4) . . . . ?
C2 N1 C1 N2 -0.3(6) . . . . ?
C2 N1 C5 C6 84.5(6) . . . 3_566 ?
C5 N1 C1 Se1 2.6(7) . . . . ?
C5 N1 C1 N2 -178.3(5) . . . . ?
C5 N1 C2 C3 178.0(5) . . . . ?
C3 N2 C1 Se1 179.7(4) . . . . ?
C3 N2 C1 N1 0.5(6) . . . . ?
C6 N3 C7 C8 178.3(4) . . . . ?
C6 N3 C10 Se2 0.0(7) . . . . ?
C6 N3 C10 N4 -178.3(4) . . . . ?
C18 C14 C13 C12 174.0(5) . . . . ?
C17 C12 C11 Te1 6.1(7) . . . . ?
C17 C12 C11 C16 -177.2(5) . . . . ?
C17 C12 C13 C14 179.8(5) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0256 -1.0005 -0.0018 -0.0040 0.0242 0.1390 -0.1223
1 0 0 0.0010 1.0005 0.0018 0.0040 -0.0242 -0.1390 0.1223
0 2 5 0.0256 -0.0030 1.9918 5.0077 0.0479 0.2216 0.2668
0 -2 -5 0.0256 0.0030 -1.9918 -5.0077 -0.0479 -0.2216 -0.2668
0 1 -1 0.0459 -0.0005 1.0004 -0.9992 0.1085 -0.0206 -0.0032
0 -1 1 0.0059 0.0005 -1.0004 0.9992 -0.1085 0.0206 0.0032
0 0 1 0.0069 -0.0003 -0.0013 1.0009 -0.0242 0.0375 0.0390
0 0 -1 0.0289 0.0003 0.0013 -1.0009 0.0242 -0.0375 -0.0390

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Compound_I
_database_code_depnum_ccdc_archive 'CCDC 1881016'
loop_
_audit_author_name
_audit_author_address
'Alexander Blake'
;University of Nottingham
United Kingdom
;
_audit_update_record             
;
2019-06-10 deposited with the CCDC.	2019-06-12 downloaded from the CCDC.
;
## Previously 294rich_sq

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H34 I2 N4 Se2 Te2, 2(C H2 Cl2)'
_chemical_formula_sum            'C29 H38 Cl4 I2 N4 Se2 Te2'
_chemical_formula_weight         1251.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Se Se -0.0929 2.2259 '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'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2052(17)
_cell_length_b                   15.2199(16)
_cell_length_c                   16.6992(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.016(2)
_cell_angle_gamma                90
_cell_volume                     4067.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    5445
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      22.05
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.043
_exptl_crystal_F_000             2344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    5.030
_shelx_estimated_absorpt_T_min   0.339
_shelx_estimated_absorpt_T_max   0.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.242
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_process_details   'Bruker, 2001.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28895
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7157
_reflns_number_gt                6283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0557P)²+66.9394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7157
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_ref         0.1968
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.214
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_platon_squeeze_void_content     '2(C H2 Cl2)'

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 0.5535(8) 0.3435(8) 0.2426(8) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.5335(8) 0.2559(9) 0.2434(8) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.5907(9) 0.2003(10) 0.2910(9) 0.051(4) Uani 1 1 d . . . . .
H3 H 0.578556 0.140543 0.290786 0.062 Uiso 1 1 calc R U . . .
C4 C 0.6622(8) 0.2276(10) 0.3370(8) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.6796(8) 0.3150(10) 0.3363(8) 0.048(4) Uani 1 1 d . . . . .
H5 H 0.728317 0.335278 0.367842 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6280(10) 0.3752(10) 0.2909(9) 0.055(4) Uani 1 1 d . . . . .
C7 C 0.4559(9) 0.2178(11) 0.1959(10) 0.060(4) Uani 1 1 d . . . . .
H7A H 0.407877 0.245321 0.212155 0.091 Uiso 1 1 calc R U . . .
H7B H 0.454236 0.155758 0.205959 0.091 Uiso 1 1 calc R U . . .
H7C H 0.455825 0.227834 0.139153 0.091 Uiso 1 1 calc R U . . .
C8 C 0.7243(12) 0.1653(12) 0.3843(9) 0.073(5) Uani 1 1 d . . . . .
H8A H 0.775547 0.195973 0.402708 0.110 Uiso 1 1 calc R U . . .
H8B H 0.735011 0.117303 0.350041 0.110 Uiso 1 1 calc R U . . .
H8C H 0.701872 0.143000 0.430180 0.110 Uiso 1 1 calc R U . . .
C9 C 0.6504(12) 0.4712(11) 0.2943(13) 0.085(7) Uani 1 1 d . . . . .
H9A H 0.699753 0.480117 0.333406 0.127 Uiso 1 1 calc R U . . .
H9B H 0.605080 0.504515 0.309784 0.127 Uiso 1 1 calc R U . . .
H9C H 0.660523 0.490274 0.241921 0.127 Uiso 1 1 calc R U . . .
C10 C 0.9845(5) 0.1196(6) 0.2115(6) 0.045(3) Uani 1 1 d G . . . .
C11 C 1.0479(6) 0.0818(6) 0.1759(6) 0.057(4) Uani 1 1 d G . . . .
C12 C 1.1204(5) 0.1290(8) 0.1710(7) 0.068(5) Uani 1 1 d G . . . .
H12 H 1.162847 0.103774 0.147158 0.081 Uiso 1 1 calc R U . . .
C13 C 1.1295(6) 0.2139(8) 0.2018(8) 0.077(5) Uani 1 1 d G . . . .
C14 C 1.0661(8) 0.2516(6) 0.2374(7) 0.080(6) Uani 1 1 d G . . . .
H14 H 1.072131 0.308455 0.258036 0.096 Uiso 1 1 calc R U . . .
C15 C 0.9936(6) 0.2045(6) 0.2423(6) 0.058(4) Uani 1 1 d G . . . .
C16 C 1.0445(13) -0.0090(12) 0.1413(16) 0.102(8) Uani 1 1 d . . . . .
H16A H 0.995521 -0.014917 0.101055 0.153 Uiso 1 1 calc R U . . .
H16B H 1.042342 -0.051018 0.183783 0.153 Uiso 1 1 calc R U . . .
H16C H 1.093374 -0.019395 0.116777 0.153 Uiso 1 1 calc R U . . .
C17 C 1.2098(14) 0.2647(18) 0.1973(15) 0.121(10) Uani 1 1 d . . . . .
H17A H 1.232745 0.246164 0.150437 0.182 Uiso 1 1 calc R U . . .
H17B H 1.249433 0.253538 0.245235 0.182 Uiso 1 1 calc R U . . .
H17C H 1.197722 0.326479 0.193359 0.182 Uiso 1 1 calc R U . . .
C18 C 0.9300(12) 0.2462(13) 0.2859(10) 0.075(5) Uani 1 1 d . . . . .
H18A H 0.927867 0.215285 0.335627 0.112 Uiso 1 1 calc R U . . .
H18B H 0.876154 0.243884 0.252417 0.112 Uiso 1 1 calc R U . . .
H18C H 0.945010 0.306411 0.297675 0.112 Uiso 1 1 calc R U . . .
C19 C 0.5715(8) 0.2880(10) 0.0298(8) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.5242(10) 0.1631(11) -0.0270(10) 0.057(4) Uani 1 1 d . . . . .
H20 H 0.492075 0.122870 -0.060333 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5897(9) 0.1465(10) 0.0279(9) 0.050(4) Uani 1 1 d . . . . .
H21 H 0.611162 0.090913 0.041674 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4420(9) 0.2979(14) -0.0741(10) 0.069(5) Uani 1 1 d . . . . .
H22A H 0.397331 0.304414 -0.042996 0.104 Uiso 1 1 calc R U . . .
H22B H 0.422869 0.263895 -0.121877 0.104 Uiso 1 1 calc R U . . .
H22C H 0.459600 0.354778 -0.089599 0.104 Uiso 1 1 calc R U . . .
C23 C 0.6903(8) 0.2305(10) 0.1273(8) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.700249 0.172882 0.151826 0.055 Uiso 1 1 calc R U . . .
H23B H 0.674742 0.269672 0.168308 0.055 Uiso 1 1 calc R U . . .
C24 C 0.8225(8) 0.2141(9) 0.0699(8) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.8695(10) 0.3513(12) 0.0861(11) 0.068(5) Uani 1 1 d . . . . .
H25 H 0.903556 0.400464 0.086200 0.081 Uiso 1 1 calc R U . . .
C26 C 0.7971(10) 0.3472(10) 0.1113(10) 0.058(4) Uani 1 1 d . . . . .
H26 H 0.769946 0.394133 0.131444 0.069 Uiso 1 1 calc R U . . .
C27 C 0.9605(10) 0.2433(13) 0.0272(11) 0.073(5) Uani 1 1 d . . . . .
H27A H 1.001842 0.222715 0.070644 0.109 Uiso 1 1 calc R U . . .
H27B H 0.981940 0.292979 0.001678 0.109 Uiso 1 1 calc R U . . .
H27C H 0.946969 0.197194 -0.011903 0.109 Uiso 1 1 calc R U . . .
I1 I 0.37094(7) 0.45788(7) 0.29668(7) 0.0593(3) Uani 1 1 d . . . . .
I2 I 0.93734(7) 0.01178(8) 0.38766(6) 0.0640(3) Uani 1 1 d . . . . .
N1 N 0.5132(7) 0.2523(10) -0.0246(7) 0.058(4) Uani 1 1 d . . . . .
N2 N 0.6217(7) 0.2244(7) 0.0619(7) 0.042(3) Uani 1 1 d . . . . .
N3 N 0.8849(7) 0.2692(9) 0.0596(7) 0.051(3) Uani 1 1 d . . . . .
N4 N 0.7676(7) 0.2621(7) 0.1031(7) 0.042(3) Uani 1 1 d . . . . .
Se1 Se 0.58462(11) 0.40927(11) 0.05420(10) 0.0583(4) Uani 1 1 d . . . . .
Se2 Se 0.81851(10) 0.09360(10) 0.05029(9) 0.0502(4) Uani 1 1 d . . . . .
Te1 Te 0.47627(6) 0.43074(6) 0.16454(6) 0.0499(3) Uani 1 1 d . . . . .
Te2 Te 0.87210(6) 0.04924(6) 0.21751(6) 0.0426(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.373(18) . ?
C1 C6 1.43(2) . ?
C1 Te1 2.125(13) . ?
C2 C3 1.41(2) . ?
C2 C7 1.495(19) . ?
C3 C4 1.35(2) . ?
C4 C5 1.36(2) . ?
C4 C8 1.513(19) . ?
C5 C6 1.38(2) . ?
C6 C9 1.50(2) . ?
C10 C11 1.3900 . ?
C10 C15 1.3900 . ?
C10 Te2 2.129(7) . ?
C11 C12 1.3900 . ?
C11 C16 1.50(2) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C13 C17 1.53(2) . ?
C14 C15 1.3900 . ?
C15 C18 1.494(19) . ?
C19 N1 1.320(18) . ?
C19 N2 1.323(17) . ?
C19 Se1 1.895(15) . ?
C20 C21 1.31(2) . ?
C20 N1 1.37(2) . ?
C21 N2 1.381(18) . ?
C22 N1 1.483(19) . ?
C23 N2 1.434(17) . ?
C23 N4 1.458(17) . ?
C24 N4 1.338(17) . ?
C24 N3 1.346(17) . ?
C24 Se2 1.862(14) . ?
C25 C26 1.31(2) . ?
C25 N3 1.36(2) . ?
C26 N4 1.380(18) . ?
C27 N3 1.468(19) . ?
I1 Te1 3.0223(14) . ?
I2 Te2 2.9283(14) . ?
Se1 Te1 2.7566(19) . ?
Se2 Te2 2.8718(17) . ?

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 120.2(13) . . ?
C2 C1 Te1 119.8(10) . . ?
C6 C1 Te1 120.0(9) . . ?
C1 C2 C3 117.1(13) . . ?
C1 C2 C7 123.4(13) . . ?
C3 C2 C7 119.5(14) . . ?
C4 C3 C2 124.5(14) . . ?
C3 C4 C5 117.2(13) . . ?
C3 C4 C8 123.0(15) . . ?
C5 C4 C8 119.7(14) . . ?
C4 C5 C6 122.9(13) . . ?
C5 C6 C1 118.1(13) . . ?
C5 C6 C9 120.0(14) . . ?
C1 C6 C9 121.8(14) . . ?
C11 C10 C15 120.0 . . ?
C11 C10 Te2 120.5(5) . . ?
C15 C10 Te2 119.5(5) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 C16 115.8(10) . . ?
C10 C11 C16 124.2(10) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 C17 119.6(14) . . ?
C14 C13 C17 120.4(14) . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 C18 117.6(10) . . ?
C10 C15 C18 122.3(10) . . ?
N1 C19 N2 107.9(13) . . ?
N1 C19 Se1 126.3(11) . . ?
N2 C19 Se1 125.7(10) . . ?
C21 C20 N1 105.3(14) . . ?
C20 C21 N2 109.4(14) . . ?
N2 C23 N4 114.0(11) . . ?
N4 C24 N3 105.9(12) . . ?
N4 C24 Se2 127.2(10) . . ?
N3 C24 Se2 126.7(11) . . ?
C26 C25 N3 106.3(14) . . ?
C25 C26 N4 109.1(15) . . ?
C19 N1 C20 110.2(13) . . ?
C19 N1 C22 127.0(15) . . ?
C20 N1 C22 122.7(14) . . ?
C19 N2 C21 107.1(12) . . ?
C19 N2 C23 128.0(12) . . ?
C21 N2 C23 124.4(12) . . ?
C24 N3 C25 110.6(12) . . ?
C24 N3 C27 124.5(14) . . ?
C25 N3 C27 124.9(14) . . ?
C24 N4 C26 108.1(12) . . ?
C24 N4 C23 126.2(11) . . ?
C26 N4 C23 125.7(12) . . ?
C19 Se1 Te1 101.4(4) . . ?
C24 Se2 Te2 93.7(4) . . ?
C1 Te1 Se1 87.7(3) . . ?
C1 Te1 I1 89.0(3) . . ?
Se1 Te1 I1 174.89(6) . . ?
C10 Te2 Se2 88.1(3) . . ?
C10 Te2 I2 87.8(3) . . ?
Se2 Te2 I2 175.90(6) . . ?

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 -2(2) . . . . ?
Te1 C1 C2 C3 174.7(9) . . . . ?
C6 C1 C2 C7 178.7(14) . . . . ?
Te1 C1 C2 C7 -4.4(19) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C7 C2 C3 C4 -179.1(14) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C2 C3 C4 C8 -176.9(13) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C8 C4 C5 C6 176.3(14) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C4 C5 C6 C9 178.8(16) . . . . ?
C2 C1 C6 C5 1(2) . . . . ?
Te1 C1 C6 C5 -175.4(11) . . . . ?
C2 C1 C6 C9 -177.5(16) . . . . ?
Te1 C1 C6 C9 6(2) . . . . ?
C15 C10 C11 C12 0.0 . . . . ?
Te2 C10 C11 C12 178.8(7) . . . . ?
C15 C10 C11 C16 179.8(16) . . . . ?
Te2 C10 C11 C16 -1.4(15) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C16 C11 C12 C13 -179.8(15) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C11 C12 C13 C17 179.1(15) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C17 C13 C14 C15 -179.1(15) . . . . ?
C13 C14 C15 C10 0.0 . . . . ?
C13 C14 C15 C18 176.2(12) . . . . ?
C11 C10 C15 C14 0.0 . . . . ?
Te2 C10 C15 C14 -178.8(7) . . . . ?
C11 C10 C15 C18 -176.0(12) . . . . ?
Te2 C10 C15 C18 5.1(12) . . . . ?
N1 C20 C21 N2 -2.5(17) . . . . ?
N3 C25 C26 N4 1.7(19) . . . . ?
N2 C19 N1 C20 1.4(16) . . . . ?
Se1 C19 N1 C20 178.6(10) . . . . ?
N2 C19 N1 C22 178.1(14) . . . . ?
Se1 C19 N1 C22 -5(2) . . . . ?
C21 C20 N1 C19 0.7(17) . . . . ?
C21 C20 N1 C22 -176.1(14) . . . . ?
N1 C19 N2 C21 -2.9(15) . . . . ?
Se1 C19 N2 C21 179.9(10) . . . . ?
N1 C19 N2 C23 -175.1(12) . . . . ?
Se1 C19 N2 C23 8(2) . . . . ?
C20 C21 N2 C19 3.5(17) . . . . ?
C20 C21 N2 C23 176.0(13) . . . . ?
N4 C23 N2 C19 -81.7(16) . . . . ?
N4 C23 N2 C21 107.3(15) . . . . ?
N4 C24 N3 C25 -0.1(16) . . . . ?
Se2 C24 N3 C25 -175.1(11) . . . . ?
N4 C24 N3 C27 177.8(13) . . . . ?
Se2 C24 N3 C27 2.8(19) . . . . ?
C26 C25 N3 C24 -1.1(18) . . . . ?
C26 C25 N3 C27 -178.9(14) . . . . ?
N3 C24 N4 C26 1.1(15) . . . . ?
Se2 C24 N4 C26 176.1(10) . . . . ?
N3 C24 N4 C23 -178.4(12) . . . . ?
Se2 C24 N4 C23 -3.4(19) . . . . ?
C25 C26 N4 C24 -1.8(17) . . . . ?
C25 C26 N4 C23 177.7(14) . . . . ?
N2 C23 N4 C24 -81.7(16) . . . . ?
N2 C23 N4 C26 98.8(16) . . . . ?
N1 C19 Se1 Te1 84.9(12) . . . . ?
N2 C19 Se1 Te1 -98.4(12) . . . . ?
N4 C24 Se2 Te2 -75.8(11) . . . . ?
N3 C24 Se2 Te2 98.1(11) . . . . ?

_refine_diff_density_max         1.948
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.191



