# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

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

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1547572'
_audit_update_record             
;
2017-05-03 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H41 N4 Te, Cl'
_chemical_formula_sum            'C34 H41 Cl N4 Te'
_chemical_formula_weight         668.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4566(3)
_cell_length_b                   18.8282(7)
_cell_length_c                   19.5661(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.6460(10)
_cell_angle_gamma                90
_cell_volume                     3061.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      2.679
_cell_measurement_theta_max      30.566
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             1368
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51808
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9327
_reflns_number_gt                7171
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Superflip (Palatinus et al. 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_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)+(0.0183P)²+4.5791P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9327
_refine_ls_number_parameters     383
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0740
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.78444(2) 0.59117(2) 0.53286(2) 0.01447(4) Uani 1 1 d . . . . .
Cl1 Cl 0.97715(9) 0.72224(4) 0.63084(3) 0.02979(15) Uani 1 1 d . . . . .
N1 N 0.6529(2) 0.65410(10) 0.44261(10) 0.0166(4) Uani 1 1 d . . . . .
N2 N 0.5364(2) 0.65769(10) 0.33114(9) 0.0158(4) Uani 1 1 d . . . . .
N3 N 0.8724(2) 0.48656(10) 0.57958(9) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.9009(2) 0.37002(10) 0.56810(9) 0.0162(4) Uani 1 1 d . . . . .
C1 C 0.5922(3) 0.61492(12) 0.38667(11) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.6370(3) 0.72465(12) 0.42357(11) 0.0158(4) Uani 1 1 d . . . . .
C3 C 0.6830(3) 0.78642(12) 0.46157(12) 0.0211(5) Uani 1 1 d . . . . .
H3A H 0.7337 0.7849 0.5091 0.025 Uiso 1 1 calc R U . . .
C4 C 0.6507(3) 0.84971(13) 0.42624(13) 0.0256(5) Uani 1 1 d . . . . .
H4A H 0.6799 0.8930 0.4503 0.031 Uiso 1 1 calc R U . . .
C5 C 0.5759(3) 0.85230(13) 0.35592(13) 0.0240(5) Uani 1 1 d . . . . .
H5A H 0.5545 0.8972 0.3341 0.029 Uiso 1 1 calc R U . . .
C6 C 0.5324(3) 0.79145(12) 0.31757(12) 0.0191(5) Uani 1 1 d . . . . .
H6A H 0.4842 0.7931 0.2697 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5636(3) 0.72751(12) 0.35332(11) 0.0163(4) Uani 1 1 d . . . . .
C8 C 0.4656(3) 0.63912(13) 0.25895(11) 0.0174(5) Uani 1 1 d . . . . .
H8A H 0.5073 0.5923 0.2475 0.021 Uiso 1 1 calc R U . . .
H8B H 0.4985 0.6748 0.2271 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2827(3) 0.63622(14) 0.24780(12) 0.0222(5) Uani 1 1 d . . . . .
H9A H 0.2413 0.6829 0.2598 0.027 Uiso 1 1 calc R U . . .
H9B H 0.2500 0.6002 0.2793 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2080(3) 0.61766(14) 0.17243(13) 0.0255(5) Uani 1 1 d . . . . .
H10A H 0.0923 0.6302 0.1640 0.031 Uiso 1 1 calc R U . . .
H10B H 0.2601 0.6467 0.1407 0.031 Uiso 1 1 calc R U . . .
C11 C 0.2249(3) 0.53963(14) 0.15524(13) 0.0271(6) Uani 1 1 d . . . . .
H11A H 0.3401 0.5286 0.1574 0.032 Uiso 1 1 calc R U . . .
H11B H 0.1859 0.5103 0.1908 0.032 Uiso 1 1 calc R U . . .
C12 C 0.1320(5) 0.51986(18) 0.08396(15) 0.0476(9) Uani 1 1 d . . . . .
H12A H 0.1418 0.4687 0.0766 0.071 Uiso 1 1 calc R U . . .
H12B H 0.1757 0.5459 0.0483 0.071 Uiso 1 1 calc R U . . .
H12C H 0.0183 0.5322 0.0809 0.071 Uiso 1 1 calc R U . . .
C13 C 0.6058(3) 0.53815(12) 0.39353(11) 0.0158(4) Uani 1 1 d . . . . .
C14 C 0.5443(3) 0.48640(12) 0.34433(11) 0.0163(4) Uani 1 1 d . . . . .
H14A H 0.4791 0.5008 0.3017 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5762(3) 0.41426(12) 0.35633(11) 0.0162(4) Uani 1 1 d . . . . .
C16 C 0.6718(3) 0.39388(12) 0.41900(12) 0.0173(5) Uani 1 1 d . . . . .
H16A H 0.6970 0.3451 0.4272 0.021 Uiso 1 1 calc R U . . .
C17 C 0.7317(3) 0.44406(12) 0.47025(11) 0.0155(4) Uani 1 1 d . . . . .
C18 C 0.6961(3) 0.51612(12) 0.45747(11) 0.0152(4) Uani 1 1 d . . . . .
C19 C 0.5130(3) 0.36019(13) 0.29917(12) 0.0191(5) Uani 1 1 d . . . . .
C20 C 0.3323(3) 0.37019(14) 0.27300(13) 0.0256(5) Uani 1 1 d . . . . .
H20A H 0.2735 0.3566 0.3097 0.038 Uiso 1 1 calc R U . . .
H20B H 0.2975 0.3402 0.2320 0.038 Uiso 1 1 calc R U . . .
H20C H 0.3102 0.4201 0.2605 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6035(4) 0.37139(16) 0.23893(14) 0.0334(7) Uani 1 1 d . . . . .
H21A H 0.7190 0.3643 0.2556 0.050 Uiso 1 1 calc R U . . .
H21B H 0.5846 0.4198 0.2209 0.050 Uiso 1 1 calc R U . . .
H21C H 0.5647 0.3372 0.2018 0.050 Uiso 1 1 calc R U . . .
C22 C 0.5402(4) 0.28381(13) 0.32535(14) 0.0294(6) Uani 1 1 d . . . . .
H22A H 0.6559 0.2747 0.3386 0.044 Uiso 1 1 calc R U . . .
H22B H 0.4932 0.2508 0.2884 0.044 Uiso 1 1 calc R U . . .
H22C H 0.4888 0.2769 0.3659 0.044 Uiso 1 1 calc R U . . .
C23 C 0.8330(3) 0.43059(12) 0.53768(11) 0.0155(4) Uani 1 1 d . . . . .
C24 C 0.901(3) 0.2991(13) 0.5348(16) 0.017(2) Uani 0.558(3) 1 d D U P A -1
H24A H 0.9998 0.2736 0.5563 0.020 Uiso 0.558(3) 1 d R U P A -1
H24B H 0.9048 0.3059 0.4850 0.020 Uiso 0.558(3) 1 d R U P A -1
C25 C 0.7563(12) 0.2522(4) 0.5402(3) 0.0204(12) Uani 0.558(3) 1 d D U P A -1
H25A H 0.7644 0.2362 0.5889 0.025 Uiso 0.558(3) 1 calc R U P A -1
H25B H 0.6564 0.2805 0.5277 0.025 Uiso 0.558(3) 1 calc R U P A -1
C26 C 0.7461(6) 0.1879(2) 0.4930(3) 0.0255(8) Uani 0.558(3) 1 d D U P A -1
H26A H 0.7309 0.2047 0.4443 0.031 Uiso 0.558(3) 1 calc R U P A -1
H26B H 0.6492 0.1603 0.4980 0.031 Uiso 0.558(3) 1 calc R U P A -1
C27 C 0.8908(6) 0.1383(3) 0.5061(3) 0.0316(9) Uani 0.558(3) 1 d D U P A -1
H27A H 0.9902 0.1666 0.5081 0.038 Uiso 0.558(3) 1 calc R U P A -1
H27B H 0.8962 0.1150 0.5518 0.038 Uiso 0.558(3) 1 calc R U P A -1
C28 C 0.884(3) 0.0817(9) 0.4506(14) 0.039(3) Uani 0.558(3) 1 d D U P A -1
H28A H 0.9757 0.0494 0.4631 0.058 Uiso 0.558(3) 1 calc R U P A -1
H28B H 0.8883 0.1043 0.4058 0.058 Uiso 0.558(3) 1 calc R U P A -1
H28C H 0.7835 0.0548 0.4469 0.058 Uiso 0.558(3) 1 calc R U P A -1
C24A C 0.913(4) 0.2982(16) 0.542(2) 0.017(2) Uani 0.442(3) 1 d D U P A -2
H24C H 1.0196 0.2783 0.5622 0.020 Uiso 0.442(3) 1 d R U P A -2
H24D H 0.9034 0.2997 0.4910 0.020 Uiso 0.442(3) 1 d R U P A -2
C25A C 0.7820(16) 0.2493(5) 0.5603(4) 0.0204(12) Uani 0.442(3) 1 d D U P A -2
H25C H 0.7793 0.2535 0.6105 0.025 Uiso 0.442(3) 1 calc R U P A -2
H25D H 0.6759 0.2644 0.5339 0.025 Uiso 0.442(3) 1 calc R U P A -2
C26A C 0.8125(7) 0.1727(3) 0.5431(3) 0.0255(8) Uani 0.442(3) 1 d D U P A -2
H26C H 0.7366 0.1422 0.5628 0.031 Uiso 0.442(3) 1 calc R U P A -2
H26D H 0.9228 0.1597 0.5665 0.031 Uiso 0.442(3) 1 calc R U P A -2
C27A C 0.7954(8) 0.1562(3) 0.4661(3) 0.0316(9) Uani 0.442(3) 1 d D U P A -2
H27C H 0.6809 0.1606 0.4438 0.038 Uiso 0.442(3) 1 calc R U P A -2
H27D H 0.8573 0.1916 0.4444 0.038 Uiso 0.442(3) 1 calc R U P A -2
C28A C 0.854(4) 0.0823(11) 0.4524(18) 0.039(3) Uani 0.442(3) 1 d D U P A -2
H28D H 0.8419 0.0748 0.4021 0.058 Uiso 0.442(3) 1 calc R U P A -2
H28E H 0.7905 0.0469 0.4721 0.058 Uiso 0.442(3) 1 calc R U P A -2
H28F H 0.9677 0.0776 0.4740 0.058 Uiso 0.442(3) 1 calc R U P A -2
C29 C 0.9884(3) 0.38937(12) 0.63285(11) 0.0166(4) Uani 1 1 d . . . . .
C30 C 1.0789(3) 0.34891(13) 0.68578(12) 0.0203(5) Uani 1 1 d . . . . .
H30A H 1.0919 0.2991 0.6812 0.024 Uiso 1 1 calc R U . . .
C31 C 1.1490(3) 0.38517(14) 0.74546(12) 0.0222(5) Uani 1 1 d . . . . .
H31A H 1.2093 0.3593 0.7832 0.027 Uiso 1 1 calc R U . . .
C32 C 1.1334(3) 0.45887(14) 0.75157(12) 0.0223(5) Uani 1 1 d . . . . .
H32A H 1.1853 0.4819 0.7929 0.027 Uiso 1 1 calc R U . . .
C33 C 1.0442(3) 0.49893(13) 0.69882(12) 0.0201(5) Uani 1 1 d . . . . .
H33A H 1.0335 0.5489 0.7029 0.024 Uiso 1 1 calc R U . . .
C34 C 0.9706(3) 0.46239(12) 0.63942(11) 0.0162(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te C18 2.079(2) . ?
Te N3 2.2399(19) . ?
Te N1 2.2436(19) . ?
N1 C1 1.341(3) . ?
N1 C2 1.379(3) . ?
N2 C1 1.365(3) . ?
N2 C7 1.390(3) . ?
N2 C8 1.471(3) . ?
N3 C23 1.339(3) . ?
N3 C34 1.381(3) . ?
N4 C23 1.363(3) . ?
N4 C29 1.392(3) . ?
N4 C24A 1.45(3) . ?
N4 C24 1.49(3) . ?
C1 C13 1.454(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.405(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(3) . ?
C6 H6A 0.9500 . ?
C8 C9 1.522(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.534(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.520(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.515(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(3) . ?
C13 C18 1.402(3) . ?
C14 C15 1.396(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C19 1.534(3) . ?
C16 C17 1.403(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.402(3) . ?
C17 C23 1.456(3) . ?
C19 C22 1.530(3) . ?
C19 C20 1.531(4) . ?
C19 C21 1.534(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.526(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.516(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.524(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C24A C25A 1.528(12) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.515(10) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.520(8) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.516(15) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29 C34 1.392(3) . ?
C29 C30 1.395(3) . ?
C30 C31 1.388(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.401(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.384(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(3) . ?
C33 H33A 0.9500 . ?

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
C18 Te N3 74.97(8) . . ?
C18 Te N1 74.91(8) . . ?
N3 Te N1 149.83(7) . . ?
C1 N1 C2 107.81(19) . . ?
C1 N1 Te 114.28(15) . . ?
C2 N1 Te 136.94(15) . . ?
C1 N2 C7 107.25(18) . . ?
C1 N2 C8 130.08(19) . . ?
C7 N2 C8 122.63(18) . . ?
C23 N3 C34 107.59(19) . . ?
C23 N3 Te 114.58(15) . . ?
C34 N3 Te 137.55(15) . . ?
C23 N4 C29 106.77(18) . . ?
C23 N4 C24A 132.6(18) . . ?
C29 N4 C24A 120.1(17) . . ?
C23 N4 C24 126.4(13) . . ?
C29 N4 C24 126.3(13) . . ?
N1 C1 N2 110.4(2) . . ?
N1 C1 C13 117.4(2) . . ?
N2 C1 C13 132.1(2) . . ?
N1 C2 C3 130.9(2) . . ?
N1 C2 C7 107.8(2) . . ?
C3 C2 C7 121.3(2) . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 H3A 121.9 . . ?
C2 C3 H3A 121.9 . . ?
C3 C4 C5 122.2(2) . . ?
C3 C4 H4A 118.9 . . ?
C5 C4 H4A 118.9 . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 H5A 119.0 . . ?
C4 C5 H5A 119.0 . . ?
C5 C6 C7 115.9(2) . . ?
C5 C6 H6A 122.0 . . ?
C7 C6 H6A 122.0 . . ?
N2 C7 C6 131.0(2) . . ?
N2 C7 C2 106.73(19) . . ?
C6 C7 C2 122.3(2) . . ?
N2 C8 C9 111.64(18) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
C8 C9 C10 111.9(2) . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9B 109.2 . . ?
C10 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 113.2(2) . . ?
C11 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C12 C11 C10 112.8(2) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 118.6(2) . . ?
C14 C13 C1 127.9(2) . . ?
C18 C13 C1 113.4(2) . . ?
C15 C14 C13 121.7(2) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C16 C15 C14 118.6(2) . . ?
C16 C15 C19 121.8(2) . . ?
C14 C15 C19 119.5(2) . . ?
C15 C16 C17 121.2(2) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 119.1(2) . . ?
C18 C17 C23 113.65(19) . . ?
C16 C17 C23 127.2(2) . . ?
C17 C18 C13 120.6(2) . . ?
C17 C18 Te 119.58(16) . . ?
C13 C18 Te 119.79(16) . . ?
C22 C19 C20 107.8(2) . . ?
C22 C19 C15 111.67(19) . . ?
C20 C19 C15 110.7(2) . . ?
C22 C19 C21 108.7(2) . . ?
C20 C19 C21 109.6(2) . . ?
C15 C19 C21 108.24(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 N4 110.74(19) . . ?
N3 C23 C17 117.1(2) . . ?
N4 C23 C17 132.1(2) . . ?
N4 C24 C25 115.2(18) . . ?
N4 C24 H24A 108.5 . . ?
C25 C24 H24A 108.4 . . ?
N4 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 112.1(11) . . ?
C26 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C27 115.8(5) . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 112.8(11) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C24A C25A 112(2) . . ?
N4 C24A H24C 109.3 . . ?
C25A C24A H24C 109.1 . . ?
N4 C24A H24D 109.1 . . ?
C25A C24A H24D 109.0 . . ?
H24C C24A H24D 107.8 . . ?
C26A C25A C24A 111.3(15) . . ?
C26A C25A H25C 109.4 . . ?
C24A C25A H25C 109.4 . . ?
C26A C25A H25D 109.4 . . ?
C24A C25A H25D 109.4 . . ?
H25C C25A H25D 108.0 . . ?
C25A C26A C27A 115.2(5) . . ?
C25A C26A H26C 108.5 . . ?
C27A C26A H26C 108.5 . . ?
C25A C26A H26D 108.5 . . ?
C27A C26A H26D 108.5 . . ?
H26C C26A H26D 107.5 . . ?
C28A C27A C26A 112.9(15) . . ?
C28A C27A H27C 109.0 . . ?
C26A C27A H27C 109.0 . . ?
C28A C27A H27D 109.0 . . ?
C26A C27A H27D 109.0 . . ?
H27C C27A H27D 107.8 . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C34 C29 N4 107.11(19) . . ?
C34 C29 C30 121.7(2) . . ?
N4 C29 C30 131.2(2) . . ?
C31 C30 C29 116.5(2) . . ?
C31 C30 H30A 121.7 . . ?
C29 C30 H30A 121.7 . . ?
C30 C31 C32 121.8(2) . . ?
C30 C31 H31A 119.1 . . ?
C32 C31 H31A 119.1 . . ?
C33 C32 C31 121.5(2) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C34 116.8(2) . . ?
C32 C33 H33A 121.6 . . ?
C34 C33 H33A 121.6 . . ?
N3 C34 C29 107.8(2) . . ?
N3 C34 C33 130.5(2) . . ?
C29 C34 C33 121.7(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
C2 N1 C1 N2 0.0(3) . . . . ?
Te N1 C1 N2 -170.69(14) . . . . ?
C2 N1 C1 C13 176.1(2) . . . . ?
Te N1 C1 C13 5.4(3) . . . . ?
C7 N2 C1 N1 0.0(3) . . . . ?
C8 N2 C1 N1 177.6(2) . . . . ?
C7 N2 C1 C13 -175.3(2) . . . . ?
C8 N2 C1 C13 2.2(4) . . . . ?
C1 N1 C2 C3 -178.8(2) . . . . ?
Te N1 C2 C3 -11.3(4) . . . . ?
C1 N1 C2 C7 0.0(3) . . . . ?
Te N1 C2 C7 167.49(17) . . . . ?
N1 C2 C3 C4 179.2(2) . . . . ?
C7 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C1 N2 C7 C6 178.8(2) . . . . ?
C8 N2 C7 C6 1.1(4) . . . . ?
C1 N2 C7 C2 0.0(2) . . . . ?
C8 N2 C7 C2 -177.82(19) . . . . ?
C5 C6 C7 N2 -179.7(2) . . . . ?
C5 C6 C7 C2 -1.0(3) . . . . ?
N1 C2 C7 N2 0.0(3) . . . . ?
C3 C2 C7 N2 178.9(2) . . . . ?
N1 C2 C7 C6 -179.0(2) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 N2 C8 C9 93.9(3) . . . . ?
C7 N2 C8 C9 -88.9(3) . . . . ?
N2 C8 C9 C10 179.4(2) . . . . ?
C8 C9 C10 C11 75.4(3) . . . . ?
C9 C10 C11 C12 172.4(2) . . . . ?
N1 C1 C13 C14 176.0(2) . . . . ?
N2 C1 C13 C14 -8.9(4) . . . . ?
N1 C1 C13 C18 -5.7(3) . . . . ?
N2 C1 C13 C18 169.4(2) . . . . ?
C18 C13 C14 C15 -2.7(3) . . . . ?
C1 C13 C14 C15 175.5(2) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C13 C14 C15 C19 -176.8(2) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C19 C15 C16 C17 178.6(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C15 C16 C17 C23 -179.7(2) . . . . ?
C16 C17 C18 C13 -1.9(3) . . . . ?
C23 C17 C18 C13 177.1(2) . . . . ?
C16 C17 C18 Te -179.86(16) . . . . ?
C23 C17 C18 Te -0.9(3) . . . . ?
C14 C13 C18 C17 3.7(3) . . . . ?
C1 C13 C18 C17 -174.8(2) . . . . ?
C14 C13 C18 Te -178.39(16) . . . . ?
C1 C13 C18 Te 3.1(3) . . . . ?
C16 C15 C19 C22 11.0(3) . . . . ?
C14 C15 C19 C22 -172.3(2) . . . . ?
C16 C15 C19 C20 131.2(2) . . . . ?
C14 C15 C19 C20 -52.1(3) . . . . ?
C16 C15 C19 C21 -108.7(3) . . . . ?
C14 C15 C19 C21 68.1(3) . . . . ?
C34 N3 C23 N4 0.5(3) . . . . ?
Te N3 C23 N4 175.53(14) . . . . ?
C34 N3 C23 C17 -178.73(19) . . . . ?
Te N3 C23 C17 -3.7(3) . . . . ?
C29 N4 C23 N3 -0.2(3) . . . . ?
C24A N4 C23 N3 -171.2(14) . . . . ?
C24 N4 C23 N3 -172.4(10) . . . . ?
C29 N4 C23 C17 178.9(2) . . . . ?
C24A N4 C23 C17 7.9(14) . . . . ?
C24 N4 C23 C17 6.7(10) . . . . ?
C18 C17 C23 N3 3.1(3) . . . . ?
C16 C17 C23 N3 -178.0(2) . . . . ?
C18 C17 C23 N4 -176.0(2) . . . . ?
C16 C17 C23 N4 2.9(4) . . . . ?
C23 N4 C24 C25 -89(2) . . . . ?
C29 N4 C24 C25 101(2) . . . . ?
C24A N4 C24 C25 99(17) . . . . ?
N4 C24 C25 C26 168.2(16) . . . . ?
C24 C25 C26 C27 59.4(15) . . . . ?
C25 C26 C27 C28 -171.2(12) . . . . ?
C23 N4 C24A C25A -97(3) . . . . ?
C29 N4 C24A C25A 93(3) . . . . ?
C24 N4 C24A C25A -88(16) . . . . ?
N4 C24A C25A C26A -171(2) . . . . ?
C24A C25A C26A C27A -67.7(19) . . . . ?
C25A C26A C27A C28A 170.3(16) . . . . ?
C23 N4 C29 C34 -0.2(2) . . . . ?
C24A N4 C29 C34 172.1(12) . . . . ?
C24 N4 C29 C34 172.0(9) . . . . ?
C23 N4 C29 C30 178.9(2) . . . . ?
C24A N4 C29 C30 -8.7(12) . . . . ?
C24 N4 C29 C30 -8.9(10) . . . . ?
C34 C29 C30 C31 0.5(3) . . . . ?
N4 C29 C30 C31 -178.5(2) . . . . ?
C29 C30 C31 C32 -1.7(3) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 C34 0.0(4) . . . . ?
C23 N3 C34 C29 -0.6(2) . . . . ?
Te N3 C34 C29 -173.92(17) . . . . ?
C23 N3 C34 C33 179.8(2) . . . . ?
Te N3 C34 C33 6.5(4) . . . . ?
N4 C29 C34 N3 0.5(2) . . . . ?
C30 C29 C34 N3 -178.7(2) . . . . ?
N4 C29 C34 C33 -179.8(2) . . . . ?
C30 C29 C34 C33 0.9(3) . . . . ?
C32 C33 C34 N3 178.4(2) . . . . ?
C32 C33 C34 C29 -1.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6A Cl1 0.95 2.72 3.606(2) 155.0 4_575
C8 H8B Cl1 0.99 2.69 3.633(2) 160.1 4_575
C24 H24B Cl1 0.99 2.69 3.60(3) 152.7 3_766
C24A H24D Cl1 0.99 2.79 3.69(4) 152.5 3_766

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1562915'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        
'PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.938 NoteRESPONSE: This was a difficult crystal, data collection took about two daysto collect. It was twinned,  integration parameters had to beadjusted to avoid excessive numbers of rejected reflections as peakshapes were not too good but even then enough bad reflections were rejectedso that the coverage is not > 0.95.'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N4'
_chemical_formula_sum            'C26 H26 N4'
_chemical_formula_weight         394.51

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   6.2469(5)
_cell_length_b                   11.8129(8)
_cell_length_c                   15.2220(12)
_cell_angle_alpha                69.327(4)
_cell_angle_beta                 88.425(4)
_cell_angle_gamma                85.373(4)
_cell_volume                     1047.54(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6026
_cell_measurement_theta_min      3.103
_cell_measurement_theta_max      66.208

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             420
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.582
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3477
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         66.494
_diffrn_reflns_theta_full        66.494
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             3477
_reflns_number_gt                3185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+0.4779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0041(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3477
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0294(3) 0.72947(17) 0.28461(14) 0.0173(4) Uani 1 1 d . . . . .
H1 H -0.058918 0.730502 0.336174 0.021 Uiso 1 1 calc R U . . .
C2 C 0.0717(3) 0.83782(18) 0.21313(14) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.2037(3) 0.83597(17) 0.13796(14) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.231505 0.910358 0.089807 0.022 Uiso 1 1 calc R U . . .
C4 C 0.2955(3) 0.72716(17) 0.13210(14) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.2486(3) 0.62023(17) 0.20394(14) 0.0177(4) Uani 1 1 d . . . . .
H5 H 0.307845 0.544958 0.201126 0.021 Uiso 1 1 calc R U . . .
C6 C 0.1179(3) 0.61981(17) 0.27970(14) 0.0169(4) Uani 1 1 d . . . . .
C7 C -0.0109(3) 0.95530(17) 0.21880(14) 0.0171(4) Uani 1 1 d . . . . .
C8 C 0.0808(3) 0.50149(17) 0.35207(14) 0.0172(4) Uani 1 1 d . . . . .
C9 C 0.4384(4) 0.72154(18) 0.04996(15) 0.0216(5) Uani 1 1 d . . . . .
C10 C 0.4767(4) 0.8475(2) -0.01953(16) 0.0315(6) Uani 1 1 d . . . . .
H10A H 0.569823 0.839995 -0.070346 0.047 Uiso 1 1 calc R U . . .
H10B H 0.545831 0.893379 0.012827 0.047 Uiso 1 1 calc R U . . .
H10C H 0.338964 0.890220 -0.045751 0.047 Uiso 1 1 calc R U . . .
C11 C 0.6559(4) 0.6553(2) 0.08717(17) 0.0329(6) Uani 1 1 d . . . . .
H11A H 0.744515 0.649040 0.034719 0.049 Uiso 1 1 calc R U . . .
H11B H 0.634185 0.573811 0.131712 0.049 Uiso 1 1 calc R U . . .
H11C H 0.728440 0.700684 0.118939 0.049 Uiso 1 1 calc R U . . .
C12 C 0.3268(5) 0.6520(2) -0.00151(17) 0.0333(6) Uani 1 1 d . . . . .
H12A H 0.186319 0.693774 -0.024431 0.050 Uiso 1 1 calc R U . . .
H12B H 0.307392 0.569480 0.041752 0.050 Uiso 1 1 calc R U . . .
H12C H 0.415296 0.648389 -0.054747 0.050 Uiso 1 1 calc R U . . .
C13 C -0.3956(3) 0.90231(19) 0.26239(16) 0.0238(5) Uani 1 1 d . . . . .
H13A H -0.528841 0.953578 0.240762 0.036 Uiso 1 1 calc R U . . .
H13B H -0.406258 0.856017 0.329724 0.036 Uiso 1 1 calc R U . . .
H13C H -0.372920 0.846164 0.227982 0.036 Uiso 1 1 calc R U . . .
C14 C -0.2293(3) 1.09481(17) 0.24761(14) 0.0187(4) Uani 1 1 d . . . . .
C15 C -0.3956(4) 1.16389(19) 0.27167(15) 0.0241(5) Uani 1 1 d . . . . .
H15 H -0.532709 1.134039 0.290050 0.029 Uiso 1 1 calc R U . . .
C16 C -0.3505(4) 1.27853(19) 0.26741(15) 0.0267(5) Uani 1 1 d . . . . .
H16 H -0.459057 1.328574 0.283853 0.032 Uiso 1 1 calc R U . . .
C17 C -0.1492(4) 1.32237(19) 0.23951(16) 0.0265(5) Uani 1 1 d . . . . .
H17 H -0.124881 1.401782 0.237061 0.032 Uiso 1 1 calc R U . . .
C18 C 0.0158(4) 1.25359(18) 0.21532(16) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.151942 1.284432 0.196160 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0255(3) 1.13682(18) 0.22016(14) 0.0197(5) Uani 1 1 d . . . . .
C20 C -0.3168(3) 0.54528(19) 0.38198(16) 0.0235(5) Uani 1 1 d . . . . .
H20A H -0.321593 0.606115 0.318431 0.035 Uiso 1 1 calc R U . . .
H20B H -0.330928 0.586116 0.428029 0.035 Uiso 1 1 calc R U . . .
H20C H -0.435118 0.492834 0.389959 0.035 Uiso 1 1 calc R U . . .
C21 C -0.0870(3) 0.35037(17) 0.45158(14) 0.0176(4) Uani 1 1 d . . . . .
C22 C -0.2314(4) 0.27055(18) 0.50632(15) 0.0219(5) Uani 1 1 d . . . . .
H22 H -0.375802 0.297014 0.514433 0.026 Uiso 1 1 calc R U . . .
C23 C -0.1540(4) 0.15096(19) 0.54823(15) 0.0247(5) Uani 1 1 d . . . . .
H23 H -0.248306 0.093594 0.585500 0.030 Uiso 1 1 calc R U . . .
C24 C 0.0589(4) 0.11187(18) 0.53740(15) 0.0242(5) Uani 1 1 d . . . . .
H24 H 0.106502 0.029065 0.568309 0.029 Uiso 1 1 calc R U . . .
C25 C 0.2026(4) 0.19171(18) 0.48228(15) 0.0218(5) Uani 1 1 d . . . . .
H25 H 0.347084 0.164975 0.474496 0.026 Uiso 1 1 calc R U . . .
C26 C 0.1258(3) 0.31286(18) 0.43884(14) 0.0185(4) Uani 1 1 d . . . . .
N1 N 0.1086(3) 1.04844(14) 0.20173(12) 0.0193(4) Uani 1 1 d . . . . .
N2 N -0.2162(3) 0.97819(14) 0.24563(12) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.2286(3) 0.40918(14) 0.37632(12) 0.0189(4) Uani 1 1 d . . . . .
N4 N -0.1130(3) 0.47212(14) 0.39612(12) 0.0177(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.393(3) . ?
C1 C2 1.395(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 C7 1.472(3) . ?
C3 C4 1.396(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C9 1.534(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C6 C8 1.474(3) . ?
C7 N1 1.325(3) . ?
C7 N2 1.370(3) . ?
C8 N3 1.323(3) . ?
C8 N4 1.377(3) . ?
C9 C10 1.524(3) . ?
C9 C11 1.529(3) . ?
C9 C12 1.533(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 N2 1.453(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 N2 1.384(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.403(3) . ?
C15 C16 1.384(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 N1 1.387(3) . ?
C20 N4 1.456(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N4 1.386(3) . ?
C21 C22 1.392(3) . ?
C21 C26 1.397(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25 0.9500 . ?
C26 N3 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 119.4(2) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 120.10(18) . . ?
C1 C2 C7 120.58(19) . . ?
C3 C2 C7 119.22(18) . . ?
C4 C3 C2 121.41(19) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 117.25(19) . . ?
C5 C4 C9 119.89(17) . . ?
C3 C4 C9 122.84(18) . . ?
C6 C5 C4 122.37(18) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C1 C6 C5 119.44(19) . . ?
C1 C6 C8 122.82(19) . . ?
C5 C6 C8 117.73(17) . . ?
N1 C7 N2 113.08(17) . . ?
N1 C7 C2 123.27(19) . . ?
N2 C7 C2 123.61(18) . . ?
N3 C8 N4 112.94(17) . . ?
N3 C8 C6 122.69(19) . . ?
N4 C8 C6 124.19(17) . . ?
C10 C9 C11 108.43(19) . . ?
C10 C9 C12 108.71(19) . . ?
C11 C9 C12 109.51(19) . . ?
C10 C9 C4 112.03(17) . . ?
C11 C9 C4 109.74(18) . . ?
C12 C9 C4 108.40(18) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 131.9(2) . . ?
N2 C14 C19 105.18(18) . . ?
C15 C14 C19 122.91(19) . . ?
C16 C15 C14 116.4(2) . . ?
C16 C15 H15 121.8 . . ?
C14 C15 H15 121.8 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.9(2) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 117.5(2) . . ?
C17 C18 H18 121.3 . . ?
C19 C18 H18 121.3 . . ?
N1 C19 C18 129.9(2) . . ?
N1 C19 C14 110.38(17) . . ?
C18 C19 C14 119.72(19) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 C22 131.7(2) . . ?
N4 C21 C26 105.77(17) . . ?
C22 C21 C26 122.40(18) . . ?
C23 C22 C21 116.6(2) . . ?
C23 C22 H22 121.7 . . ?
C21 C22 H22 121.7 . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C25 C24 C23 121.37(19) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 117.3(2) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
N3 C26 C21 110.04(17) . . ?
N3 C26 C25 129.4(2) . . ?
C21 C26 C25 120.4(2) . . ?
C7 N1 C19 104.64(17) . . ?
C7 N2 C14 106.72(17) . . ?
C7 N2 C13 128.58(17) . . ?
C14 N2 C13 124.55(18) . . ?
C8 N3 C26 104.94(17) . . ?
C8 N4 C21 106.29(16) . . ?
C8 N4 C20 129.07(17) . . ?
C21 N4 C20 124.28(17) . . ?

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 -0.7(3) . . . . ?
C6 C1 C2 C7 -176.97(18) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C7 C2 C3 C4 176.44(18) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C2 C3 C4 C9 179.07(19) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C9 C4 C5 C6 -179.28(19) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C8 -179.86(18) . . . . ?
C4 C5 C6 C1 0.2(3) . . . . ?
C4 C5 C6 C8 -179.41(18) . . . . ?
C1 C2 C7 N1 133.0(2) . . . . ?
C3 C2 C7 N1 -43.2(3) . . . . ?
C1 C2 C7 N2 -44.4(3) . . . . ?
C3 C2 C7 N2 139.3(2) . . . . ?
C1 C6 C8 N3 -145.6(2) . . . . ?
C5 C6 C8 N3 34.0(3) . . . . ?
C1 C6 C8 N4 39.5(3) . . . . ?
C5 C6 C8 N4 -140.9(2) . . . . ?
C5 C4 C9 C10 -178.2(2) . . . . ?
C3 C4 C9 C10 3.3(3) . . . . ?
C5 C4 C9 C11 -57.7(3) . . . . ?
C3 C4 C9 C11 123.8(2) . . . . ?
C5 C4 C9 C12 61.9(2) . . . . ?
C3 C4 C9 C12 -116.6(2) . . . . ?
N2 C14 C15 C16 178.6(2) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 N1 -178.9(2) . . . . ?
C17 C18 C19 C14 0.8(3) . . . . ?
N2 C14 C19 N1 0.1(2) . . . . ?
C15 C14 C19 N1 179.10(19) . . . . ?
N2 C14 C19 C18 -179.65(19) . . . . ?
C15 C14 C19 C18 -0.7(3) . . . . ?
N4 C21 C22 C23 175.6(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C21 C22 C23 C24 0.8(3) . . . . ?
C22 C23 C24 C25 -1.1(3) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
N4 C21 C26 N3 -0.4(2) . . . . ?
C22 C21 C26 N3 176.07(19) . . . . ?
N4 C21 C26 C25 -177.12(18) . . . . ?
C22 C21 C26 C25 -0.6(3) . . . . ?
C24 C25 C26 N3 -175.7(2) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
N2 C7 N1 C19 1.1(2) . . . . ?
C2 C7 N1 C19 -176.56(18) . . . . ?
C18 C19 N1 C7 179.0(2) . . . . ?
C14 C19 N1 C7 -0.7(2) . . . . ?
N1 C7 N2 C14 -1.1(2) . . . . ?
C2 C7 N2 C14 176.58(18) . . . . ?
N1 C7 N2 C13 174.45(19) . . . . ?
C2 C7 N2 C13 -7.9(3) . . . . ?
C15 C14 N2 C7 -178.3(2) . . . . ?
C19 C14 N2 C7 0.6(2) . . . . ?
C15 C14 N2 C13 5.9(3) . . . . ?
C19 C14 N2 C13 -175.21(18) . . . . ?
N4 C8 N3 C26 0.9(2) . . . . ?
C6 C8 N3 C26 -174.50(18) . . . . ?
C21 C26 N3 C8 -0.3(2) . . . . ?
C25 C26 N3 C8 176.0(2) . . . . ?
N3 C8 N4 C21 -1.2(2) . . . . ?
C6 C8 N4 C21 174.15(18) . . . . ?
N3 C8 N4 C20 -174.35(19) . . . . ?
C6 C8 N4 C20 1.0(3) . . . . ?
C22 C21 N4 C8 -175.1(2) . . . . ?
C26 C21 N4 C8 0.9(2) . . . . ?
C22 C21 N4 C20 -1.5(3) . . . . ?
C26 C21 N4 C20 174.50(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H13A N1 0.98 2.44 3.405(3) 169.8 1_455
C20 H20C N3 0.98 2.44 3.392(3) 164.7 1_455

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1562917'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H25 Cl Hg N4'
_chemical_formula_sum            'C26 H25 Cl Hg N4'
_chemical_formula_weight         629.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9560(18)
_cell_length_b                   12.1227(16)
_cell_length_c                   12.2148(18)
_cell_angle_alpha                67.559(13)
_cell_angle_beta                 61.626(15)
_cell_angle_gamma                78.780(12)
_cell_volume                     1439.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6723
_cell_measurement_theta_min      3.567
_cell_measurement_theta_max      28.123

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_F_000             612
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    5.456
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14637
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_av_R_equivalents  0.2356
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.635
_diffrn_reflns_theta_max         31.084
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             7815
_reflns_number_gt                6609
_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       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.1782P)²+27.1401P] 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         7815
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1128
_refine_ls_wR_factor_ref         0.3015
_refine_ls_wR_factor_gt          0.2859
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.33209(4) 0.59667(4) 0.49096(4) 0.03102(18) Uani 1 1 d . . . . .
Cl1 Cl 0.1219(3) 0.5518(3) 0.6459(4) 0.0429(8) Uani 1 1 d . . . . .
N1 N 0.3771(13) 0.5414(10) 0.2749(13) 0.038(3) Uani 1 1 d . . . . .
N2 N 0.3960(11) 0.7919(9) 0.5153(11) 0.030(2) Uani 1 1 d . . . . .
N3 N 0.5524(12) 0.4469(9) 0.1622(10) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.5787(10) 0.8062(9) 0.5194(10) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5024(14) 0.5276(11) 0.2300(12) 0.032(2) Uani 1 1 d . . . . .
C2 C 0.3421(13) 0.4674(11) 0.2371(11) 0.032(2) Uani 1 1 d . . . . .
C3 C 0.2183(16) 0.4409(14) 0.2635(16) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.1442 0.4788 0.3126 0.051 Uiso 1 1 calc R U . . .
C4 C 0.2106(16) 0.3578(14) 0.2146(15) 0.042(3) Uani 1 1 d . . . . .
H4A H 0.1298 0.3388 0.2299 0.051 Uiso 1 1 calc R U . . .
C5 C 0.3226(16) 0.3004(12) 0.1415(15) 0.041(3) Uani 1 1 d . . . . .
H5A H 0.3141 0.2440 0.1093 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4409(16) 0.3240(11) 0.1165(13) 0.038(3) Uani 1 1 d . . . . .
H6A H 0.5148 0.2860 0.0674 0.045 Uiso 1 1 calc R U . . .
C7 C 0.4480(14) 0.4071(11) 0.1670(12) 0.033(2) Uani 1 1 d . . . . .
C8 C 0.6802(12) 0.3980(10) 0.1132(13) 0.030(2) Uani 1 1 d . . . . .
H8A H 0.6768 0.3137 0.1257 0.045 Uiso 1 1 calc R U . . .
H8B H 0.7228 0.4049 0.1618 0.045 Uiso 1 1 calc R U . . .
H8C H 0.7277 0.4422 0.0190 0.045 Uiso 1 1 calc R U . . .
C9 C 0.5202(12) 0.6393(9) 0.3576(10) 0.026(2) Uani 1 1 d . . . . .
C10 C 0.5774(14) 0.5965(10) 0.2490(13) 0.032(2) Uani 1 1 d . . . . .
C11 C 0.7005(13) 0.6327(11) 0.1516(12) 0.032(2) Uani 1 1 d . . . . .
H11A H 0.7382 0.6061 0.0776 0.038 Uiso 1 1 calc R U . . .
C12 C 0.7695(12) 0.7077(10) 0.1608(11) 0.027(2) Uani 1 1 d . . . . .
C13 C 0.7095(12) 0.7497(11) 0.2653(13) 0.031(2) Uani 1 1 d . . . . .
H13A H 0.7527 0.8034 0.2715 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5846(13) 0.7146(10) 0.3642(12) 0.030(2) Uani 1 1 d . . . . .
C15 C 0.9039(13) 0.7536(11) 0.0512(13) 0.033(2) Uani 1 1 d . . . . .
C16 C 0.9731(15) 0.6646(15) -0.0208(19) 0.047(3) Uani 1 1 d . . . . .
H16A H 1.0570 0.6953 -0.0904 0.070 Uiso 1 1 calc R U . . .
H16B H 0.9237 0.6527 -0.0604 0.070 Uiso 1 1 calc R U . . .
H16C H 0.9833 0.5883 0.0418 0.070 Uiso 1 1 calc R U . . .
C17 C 0.8851(14) 0.8727(14) -0.0451(15) 0.041(3) Uani 1 1 d . . . . .
H17A H 0.9592 0.8877 -0.1316 0.062 Uiso 1 1 calc R U . . .
H17B H 0.8754 0.9372 -0.0113 0.062 Uiso 1 1 calc R U . . .
H17C H 0.8087 0.8693 -0.0540 0.062 Uiso 1 1 calc R U . . .
C18 C 0.9843(13) 0.7731(13) 0.1058(14) 0.037(3) Uani 1 1 d . . . . .
H18A H 1.0689 0.7992 0.0340 0.055 Uiso 1 1 calc R U . . .
H18B H 0.9924 0.6983 0.1716 0.055 Uiso 1 1 calc R U . . .
H18C H 0.9444 0.8345 0.1474 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5211(13) 0.7679(10) 0.4664(13) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.3709(14) 0.8466(10) 0.6056(12) 0.033(2) Uani 1 1 d . . . . .
C21 C 0.2566(16) 0.8864(12) 0.6870(14) 0.039(3) Uani 1 1 d . . . . .
H21A H 0.1792 0.8782 0.6870 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2595(14) 0.9383(11) 0.7681(14) 0.036(3) Uani 1 1 d . . . . .
H22A H 0.1820 0.9647 0.8266 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3752(16) 0.9537(10) 0.7669(13) 0.037(3) Uani 1 1 d . . . . .
H23A H 0.3740 0.9935 0.8210 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4878(13) 0.9118(9) 0.6887(11) 0.030(2) Uani 1 1 d . . . . .
H24A H 0.5649 0.9195 0.6897 0.036 Uiso 1 1 calc R U . . .
C25 C 0.4862(13) 0.8567(11) 0.6066(13) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.7073(13) 0.7868(12) 0.5056(12) 0.034(2) Uani 1 1 d . . . . .
H26A H 0.7058 0.7666 0.5920 0.051 Uiso 1 1 calc R U . . .
H26B H 0.7562 0.8597 0.4446 0.051 Uiso 1 1 calc R U . . .
H26C H 0.7472 0.7211 0.4708 0.051 Uiso 1 1 calc R U . . .


_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
Hg C9 2.075(12) . ?
Hg Cl1 2.328(3) . ?
N1 C1 1.33(2) . ?
N1 C2 1.357(16) . ?
N2 C19 1.339(17) . ?
N2 C20 1.383(17) . ?
N3 C1 1.387(16) . ?
N3 C7 1.391(18) . ?
N3 C8 1.447(17) . ?
N4 C25 1.360(18) . ?
N4 C19 1.374(16) . ?
N4 C26 1.446(17) . ?
C1 C10 1.481(17) . ?
C2 C7 1.40(2) . ?
C2 C3 1.432(19) . ?
C3 C4 1.39(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.43(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.36(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.400(18) . ?
C6 H6A 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.349(17) . ?
C9 C10 1.423(16) . ?
C10 C11 1.40(2) . ?
C11 C12 1.406(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(17) . ?
C12 C15 1.555(17) . ?
C13 C14 1.417(17) . ?
C13 H13A 0.9500 . ?
C14 C19 1.441(17) . ?
C15 C18 1.498(19) . ?
C15 C16 1.52(2) . ?
C15 C17 1.532(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 C21 1.38(2) . ?
C20 C25 1.414(19) . ?
C21 C22 1.38(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.42(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.37(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.410(18) . ?
C24 H24A 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C9 Hg Cl1 177.8(3) . . ?
C1 N1 C2 105.2(12) . . ?
C19 N2 C20 105.5(11) . . ?
C1 N3 C7 104.9(11) . . ?
C1 N3 C8 129.2(11) . . ?
C7 N3 C8 125.3(10) . . ?
C25 N4 C19 106.9(11) . . ?
C25 N4 C26 122.6(11) . . ?
C19 N4 C26 130.1(11) . . ?
N1 C1 N3 113.1(11) . . ?
N1 C1 C10 121.6(12) . . ?
N3 C1 C10 125.2(13) . . ?
N1 C2 C7 110.8(12) . . ?
N1 C2 C3 130.1(14) . . ?
C7 C2 C3 119.1(12) . . ?
C4 C3 C2 117.5(15) . . ?
C4 C3 H3A 121.2 . . ?
C2 C3 H3A 121.2 . . ?
C3 C4 C5 120.9(14) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 122.2(13) . . ?
C6 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
C5 C6 C7 116.7(14) . . ?
C5 C6 H6A 121.7 . . ?
C7 C6 H6A 121.7 . . ?
N3 C7 C2 106.0(11) . . ?
N3 C7 C6 130.4(13) . . ?
C2 C7 C6 123.6(13) . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 119.6(12) . . ?
C14 C9 Hg 122.1(9) . . ?
C10 C9 Hg 118.0(9) . . ?
C11 C10 C9 119.0(11) . . ?
C11 C10 C1 120.1(12) . . ?
C9 C10 C1 120.4(13) . . ?
C10 C11 C12 121.5(11) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 117.6(11) . . ?
C13 C12 C15 119.6(11) . . ?
C11 C12 C15 122.5(11) . . ?
C12 C13 C14 121.5(11) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C9 C14 C13 120.7(12) . . ?
C9 C14 C19 119.2(12) . . ?
C13 C14 C19 119.8(11) . . ?
C18 C15 C16 108.0(12) . . ?
C18 C15 C17 109.0(11) . . ?
C16 C15 C17 110.1(13) . . ?
C18 C15 C12 112.2(11) . . ?
C16 C15 C12 110.5(11) . . ?
C17 C15 C12 107.1(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 N4 112.1(11) . . ?
N2 C19 C14 121.9(12) . . ?
N4 C19 C14 125.9(12) . . ?
C21 C20 N2 129.7(13) . . ?
C21 C20 C25 121.6(13) . . ?
N2 C20 C25 108.7(12) . . ?
C22 C21 C20 117.3(14) . . ?
C22 C21 H21A 121.4 . . ?
C20 C21 H21A 121.4 . . ?
C21 C22 C23 122.0(14) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C24 C23 C22 120.7(12) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C23 C24 C25 117.9(13) . . ?
C23 C24 H24A 121.0 . . ?
C25 C24 H24A 121.0 . . ?
N4 C25 C24 132.8(13) . . ?
N4 C25 C20 106.8(12) . . ?
C24 C25 C20 120.4(13) . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C2 N1 C1 N3 0.4(14) . . . . ?
C2 N1 C1 C10 178.6(11) . . . . ?
C7 N3 C1 N1 -0.4(14) . . . . ?
C8 N3 C1 N1 -171.8(11) . . . . ?
C7 N3 C1 C10 -178.5(11) . . . . ?
C8 N3 C1 C10 10.1(19) . . . . ?
C1 N1 C2 C7 -0.2(14) . . . . ?
C1 N1 C2 C3 176.7(13) . . . . ?
N1 C2 C3 C4 -178.2(13) . . . . ?
C7 C2 C3 C4 -1.5(18) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C7 0.5(18) . . . . ?
C1 N3 C7 C2 0.3(12) . . . . ?
C8 N3 C7 C2 172.1(11) . . . . ?
C1 N3 C7 C6 -179.2(12) . . . . ?
C8 N3 C7 C6 -7.4(19) . . . . ?
N1 C2 C7 N3 0.0(13) . . . . ?
C3 C2 C7 N3 -177.3(11) . . . . ?
N1 C2 C7 C6 179.5(11) . . . . ?
C3 C2 C7 C6 2.2(18) . . . . ?
C5 C6 C7 N3 177.7(12) . . . . ?
C5 C6 C7 C2 -1.6(18) . . . . ?
C14 C9 C10 C11 0.6(17) . . . . ?
Hg C9 C10 C11 174.5(9) . . . . ?
C14 C9 C10 C1 -171.5(11) . . . . ?
Hg C9 C10 C1 2.4(14) . . . . ?
N1 C1 C10 C11 -145.4(13) . . . . ?
N3 C1 C10 C11 32.6(18) . . . . ?
N1 C1 C10 C9 26.7(17) . . . . ?
N3 C1 C10 C9 -155.4(11) . . . . ?
C9 C10 C11 C12 1.7(18) . . . . ?
C1 C10 C11 C12 173.8(11) . . . . ?
C10 C11 C12 C13 -3.4(18) . . . . ?
C10 C11 C12 C15 -177.3(11) . . . . ?
C11 C12 C13 C14 2.9(18) . . . . ?
C15 C12 C13 C14 177.0(11) . . . . ?
C10 C9 C14 C13 -1.2(18) . . . . ?
Hg C9 C14 C13 -174.8(9) . . . . ?
C10 C9 C14 C19 173.3(11) . . . . ?
Hg C9 C14 C19 -0.3(16) . . . . ?
C12 C13 C14 C9 -0.6(19) . . . . ?
C12 C13 C14 C19 -175.1(12) . . . . ?
C13 C12 C15 C18 36.7(16) . . . . ?
C11 C12 C15 C18 -149.6(12) . . . . ?
C13 C12 C15 C16 157.2(12) . . . . ?
C11 C12 C15 C16 -29.0(17) . . . . ?
C13 C12 C15 C17 -82.9(15) . . . . ?
C11 C12 C15 C17 90.9(15) . . . . ?
C20 N2 C19 N4 -0.9(13) . . . . ?
C20 N2 C19 C14 -177.4(10) . . . . ?
C25 N4 C19 N2 0.2(13) . . . . ?
C26 N4 C19 N2 172.4(11) . . . . ?
C25 N4 C19 C14 176.5(11) . . . . ?
C26 N4 C19 C14 -11(2) . . . . ?
C9 C14 C19 N2 -30.8(17) . . . . ?
C13 C14 C19 N2 143.7(12) . . . . ?
C9 C14 C19 N4 153.2(12) . . . . ?
C13 C14 C19 N4 -32.2(18) . . . . ?
C19 N2 C20 C21 -177.9(12) . . . . ?
C19 N2 C20 C25 1.3(12) . . . . ?
N2 C20 C21 C22 -179.9(12) . . . . ?
C25 C20 C21 C22 1.0(18) . . . . ?
C20 C21 C22 C23 1.5(19) . . . . ?
C21 C22 C23 C24 -3.1(19) . . . . ?
C22 C23 C24 C25 2.0(17) . . . . ?
C19 N4 C25 C24 -179.3(12) . . . . ?
C26 N4 C25 C24 8(2) . . . . ?
C19 N4 C25 C20 0.6(13) . . . . ?
C26 N4 C25 C20 -172.3(11) . . . . ?
C23 C24 C25 N4 -179.7(12) . . . . ?
C23 C24 C25 C20 0.5(16) . . . . ?
C21 C20 C25 N4 178.0(11) . . . . ?
N2 C20 C25 N4 -1.2(13) . . . . ?
C21 C20 C25 C24 -2.1(17) . . . . ?
N2 C20 C25 C24 178.7(10) . . . . ?

_refine_diff_density_max         8.920
_refine_diff_density_min         -6.484
_refine_diff_density_rms         0.401



####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1562923'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
4(C34 H41 N4 Te), Cl2.94 Hg I1.06, Cl1.78 Hg I2.22, 2(C2 H6 O S)
;
_chemical_formula_sum            'C140 H176 Cl4.72 Hg2 I3.28 N16 O2 S2 Te4'
_chemical_formula_weight         3674.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   14.6614(5)
_cell_length_b                   29.0126(10)
_cell_length_c                   17.4747(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.564(4)
_cell_angle_gamma                90
_cell_volume                     7086.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    28520
_cell_measurement_theta_min      2.0200
_cell_measurement_theta_max      31.1040

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             3596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.860
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'dtrek-CrysAlisPro-abstract goniometer importe'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78441
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         31.283
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             40181
_reflns_number_gt                34371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_max     0.918
_reflns_Friedel_fraction_full    0.999

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0452P)²+3.6529P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.150(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         40181
_refine_ls_number_parameters     1714
_refine_ls_number_restraints     316
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.0981
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.29459(2) 0.35778(2) 0.54252(2) 0.03053(8) Uani 1 1 d D . . . .
I11 I 0.30280(7) 0.27547(3) 0.61845(5) 0.0437(4) Uani 0.853(4) 1 d D . P A 1
I12 I 0.3238(7) 0.3557(5) 0.3992(4) 0.0385(13) Uani 0.206(4) 1 d D . P A 1
Cl11 Cl 0.3334(19) 0.2807(3) 0.6016(12) 0.0437(4) Uani 0.147(4) 1 d D . P A 2
Cl12 Cl 0.2994(6) 0.3550(5) 0.4051(4) 0.0385(13) Uani 0.794(4) 1 d D . P A 2
Cl13 Cl 0.13812(14) 0.39826(8) 0.53514(13) 0.0332(5) Uani 1 1 d D . . . .
Cl14 Cl 0.42517(15) 0.40788(7) 0.62915(13) 0.0323(4) Uani 1 1 d D . . . .
Hg2 Hg 0.08173(2) 0.65968(2) 0.03215(2) 0.02819(7) Uani 1 1 d D . . . .
I21 I 0.06873(5) 0.74399(2) -0.04259(4) 0.03666(14) Uani 1 1 d D . . . .
I22 I 0.04819(13) 0.66875(4) 0.17633(7) 0.0463(4) Uani 0.763(4) 1 d D . P B 1
I23 I 0.25919(12) 0.62366(8) 0.05350(12) 0.0317(5) Uani 0.461(4) 1 d D . P B 1
Cl22 Cl 0.059(2) 0.6606(8) 0.1657(8) 0.0463(4) Uani 0.237(4) 1 d D . P B 2
Cl23 Cl 0.2346(4) 0.6194(3) 0.0368(5) 0.0317(5) Uani 0.539(4) 1 d D . P B 2
Cl24 Cl -0.03644(14) 0.60604(7) -0.05984(13) 0.0307(4) Uani 1 1 d D . . . .
Te1 Te 0.55614(3) 0.46036(2) 0.80432(3) 0.01808(9) Uani 1 1 d . . . . .
N1A N 0.5958(4) 0.3949(2) 0.8736(4) 0.0203(13) Uani 1 1 d . . . . .
C1A C 0.6562(5) 0.4006(3) 0.9468(5) 0.0224(16) Uani 1 1 d . . . . .
N2A N 0.5736(5) 0.5369(2) 0.7926(4) 0.0207(13) Uani 1 1 d . . . . .
C2A C 0.5775(6) 0.3483(3) 0.8620(5) 0.0247(16) Uani 1 1 d . . . . .
N3A N 0.6787(5) 0.3591(2) 0.9842(4) 0.0259(14) Uani 1 1 d . . . . .
C3A C 0.5207(6) 0.3241(3) 0.7948(5) 0.0281(17) Uani 1 1 d . . . . .
H3AA H 0.484732 0.339040 0.746822 0.034 Uiso 1 1 calc R U . . .
N4A N 0.6489(5) 0.6015(2) 0.8429(4) 0.0205(13) Uani 1 1 d . . . . .
C4A C 0.5213(7) 0.2768(3) 0.8041(6) 0.036(2) Uani 1 1 d . . . . .
H4AA H 0.482416 0.258724 0.761201 0.044 Uiso 1 1 calc R U . . .
C5A C 0.5759(8) 0.2541(3) 0.8730(7) 0.046(3) Uani 1 1 d . . . . .
H5AA H 0.574572 0.221441 0.875493 0.056 Uiso 1 1 calc R U . . .
C6A C 0.6319(7) 0.2787(3) 0.9377(5) 0.035(2) Uani 1 1 d . . . . .
H6AA H 0.668875 0.263538 0.985052 0.042 Uiso 1 1 calc R U . . .
C7A C 0.6325(6) 0.3252(3) 0.9315(5) 0.0251(16) Uani 1 1 d . . . . .
C8A C 0.7378(6) 0.3472(3) 1.0664(5) 0.0298(18) Uani 1 1 d D . . . .
H8AA H 0.785640 0.371819 1.087255 0.036 Uiso 1 1 calc R U . . .
H8AB H 0.772766 0.318171 1.065031 0.036 Uiso 1 1 calc R U . . .
C9A C 0.6780(6) 0.3415(3) 1.1216(5) 0.035(2) Uani 1 1 d D . . . .
H9AA H 0.624252 0.320555 1.095835 0.041 Uiso 1 1 calc R U . . .
H9AB H 0.717385 0.326420 1.171416 0.041 Uiso 1 1 calc R U . . .
C10A C 0.6382(8) 0.3849(3) 1.1436(6) 0.043(2) Uani 1 1 d D . . . .
H10A H 0.605388 0.402098 1.094014 0.051 Uiso 1 1 calc R U . . .
H10B H 0.691557 0.404302 1.175934 0.051 Uiso 1 1 calc R U . . .
C11A C 0.5686(9) 0.3769(4) 1.1907(7) 0.054(3) Uani 1 1 d D . . . .
H11A H 0.514200 0.358374 1.157684 0.065 Uiso 1 1 calc R U . . .
H11B H 0.600814 0.358866 1.239437 0.065 Uiso 1 1 calc R U . . .
C12A C 0.5311(13) 0.4207(6) 1.2149(10) 0.108(6) Uani 1 1 d D . . . .
H12A H 0.475390 0.413897 1.232867 0.162 Uiso 1 1 calc R U . . .
H12B H 0.512414 0.441739 1.168939 0.162 Uiso 1 1 calc R U . . .
H12C H 0.581056 0.435126 1.258786 0.162 Uiso 1 1 calc R U . . .
C13A C 0.6535(5) 0.4797(3) 0.9109(4) 0.0181(14) Uani 1 1 d . . . . .
C14A C 0.6909(5) 0.4472(3) 0.9710(5) 0.0211(15) Uani 1 1 d . . . . .
C15A C 0.7564(5) 0.4612(3) 1.0416(4) 0.0215(15) Uani 1 1 d . . . . .
H15A H 0.781709 0.439036 1.082545 0.026 Uiso 1 1 calc R U . . .
C16A C 0.7866(6) 0.5065(3) 1.0550(5) 0.0253(17) Uani 1 1 d . . . . .
C17A C 0.7507(6) 0.5379(3) 0.9957(5) 0.0229(16) Uani 1 1 d . . . . .
H17A H 0.772788 0.568877 1.003822 0.027 Uiso 1 1 calc R U . . .
C18A C 0.6829(5) 0.5263(3) 0.9234(4) 0.0210(15) Uani 1 1 d . . . . .
C19A C 0.8646(6) 0.5197(3) 1.1327(5) 0.0299(18) Uani 1 1 d . . . . .
C20A C 0.8632(9) 0.4883(4) 1.2025(6) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.799119 0.488647 1.209123 0.077 Uiso 1 1 calc R U . . .
H20B H 0.909893 0.499414 1.251868 0.077 Uiso 1 1 calc R U . . .
H20C H 0.879528 0.456810 1.191325 0.077 Uiso 1 1 calc R U . . .
C21A C 0.9622(7) 0.5139(5) 1.1192(6) 0.056(3) Uani 1 1 d . . . . .
H21A H 1.012618 0.522685 1.168119 0.083 Uiso 1 1 calc R U . . .
H21B H 0.965634 0.533659 1.074722 0.083 Uiso 1 1 calc R U . . .
H21C H 0.970826 0.481652 1.106271 0.083 Uiso 1 1 calc R U . . .
C22A C 0.8516(10) 0.5693(4) 1.1550(7) 0.064(4) Uani 1 1 d . . . . .
H22A H 0.784747 0.574335 1.152858 0.095 Uiso 1 1 calc R U . . .
H22B H 0.868221 0.590077 1.117022 0.095 Uiso 1 1 calc R U . . .
H22C H 0.893296 0.575513 1.209393 0.095 Uiso 1 1 calc R U . . .
C23A C 0.6376(5) 0.5556(2) 0.8551(4) 0.0173(14) Uani 1 1 d . . . . .
C24A C 0.5440(5) 0.5700(2) 0.7345(4) 0.0185(14) Uani 1 1 d . . . . .
C25A C 0.4840(6) 0.5676(3) 0.6563(5) 0.0239(16) Uani 1 1 d . . . . .
H25A H 0.451534 0.539959 0.634856 0.029 Uiso 1 1 calc R U . . .
C26A C 0.4735(6) 0.6077(3) 0.6105(5) 0.0268(17) Uani 1 1 d . . . . .
H26A H 0.433855 0.607269 0.556259 0.032 Uiso 1 1 calc R U . . .
C27A C 0.5200(6) 0.6485(3) 0.6426(5) 0.0266(17) Uani 1 1 d . . . . .
H27A H 0.509986 0.675296 0.609794 0.032 Uiso 1 1 calc R U . . .
C28A C 0.5793(6) 0.6513(3) 0.7196(5) 0.0251(17) Uani 1 1 d . . . . .
H28A H 0.610719 0.679199 0.740833 0.030 Uiso 1 1 calc R U . . .
C29A C 0.5913(5) 0.6114(3) 0.7653(5) 0.0215(15) Uani 1 1 d . . . . .
C30A C 0.720(5) 0.6331(7) 0.8899(16) 0.021(2) Uani 0.525(13) 1 d D U P C 1
H30A H 0.734600 0.656510 0.854022 0.026 Uiso 0.525(13) 1 calc R U P C 1
H30B H 0.779805 0.615997 0.916131 0.026 Uiso 0.525(13) 1 calc R U P C 1
C31A C 0.686(3) 0.6572(14) 0.9537(19) 0.027(5) Uani 0.525(13) 1 d D U P C 1
H31A H 0.635406 0.679659 0.927980 0.032 Uiso 0.525(13) 1 calc R U P C 1
H31B H 0.658900 0.634194 0.982610 0.032 Uiso 0.525(13) 1 calc R U P C 1
C32A C 0.768(3) 0.6816(15) 1.012(2) 0.050(3) Uani 0.525(13) 1 d D U P C 1
H32A H 0.809823 0.658541 1.047985 0.060 Uiso 0.525(13) 1 calc R U P C 1
H32B H 0.806992 0.697133 0.981985 0.060 Uiso 0.525(13) 1 calc R U P C 1
C33A C 0.7379(16) 0.7166(6) 1.0623(11) 0.048(4) Uani 0.525(13) 1 d D U P C 1
H33A H 0.687245 0.736430 1.027427 0.058 Uiso 0.525(13) 1 calc R U P C 1
H33B H 0.792984 0.736520 1.089678 0.058 Uiso 0.525(13) 1 calc R U P C 1
C34A C 0.6999(19) 0.6928(8) 1.1254(12) 0.059(5) Uani 0.525(13) 1 d D U P C 1
H34A H 0.673388 0.716034 1.153475 0.088 Uiso 0.525(13) 1 calc R U P C 1
H34B H 0.752329 0.676477 1.164159 0.088 Uiso 0.525(13) 1 calc R U P C 1
H34C H 0.649718 0.670774 1.098677 0.088 Uiso 0.525(13) 1 calc R U P C 1
C30E C 0.717(6) 0.6346(8) 0.8966(18) 0.021(2) Uani 0.475(13) 1 d D . P C 2
H30C H 0.724103 0.661580 0.864319 0.026 Uiso 0.475(13) 1 calc R U P C 2
H30D H 0.779990 0.619576 0.917039 0.026 Uiso 0.475(13) 1 calc R U P C 2
C31E C 0.687(4) 0.6517(16) 0.968(2) 0.027(5) Uani 0.475(13) 1 d D . P C 2
H31C H 0.626212 0.668878 0.948391 0.032 Uiso 0.475(13) 1 calc R U P C 2
H31D H 0.677126 0.625081 0.999731 0.032 Uiso 0.475(13) 1 calc R U P C 2
C32E C 0.764(3) 0.6827(17) 1.019(2) 0.050(3) Uani 0.475(13) 1 d D . P C 2
H32C H 0.761519 0.712983 0.992758 0.060 Uiso 0.475(13) 1 calc R U P C 2
H32D H 0.827688 0.668900 1.025368 0.060 Uiso 0.475(13) 1 calc R U P C 2
C33E C 0.7509(16) 0.6892(7) 1.1014(12) 0.048(4) Uani 0.475(13) 1 d D . P C 2
H33C H 0.809816 0.702438 1.138861 0.058 Uiso 0.475(13) 1 calc R U P C 2
H33D H 0.738470 0.659113 1.122949 0.058 Uiso 0.475(13) 1 calc R U P C 2
C34E C 0.6669(18) 0.7216(8) 1.0936(14) 0.059(5) Uani 0.475(13) 1 d D . P C 2
H34D H 0.661904 0.728555 1.147123 0.088 Uiso 0.475(13) 1 calc R U P C 2
H34E H 0.607679 0.706834 1.061247 0.088 Uiso 0.475(13) 1 calc R U P C 2
H34F H 0.676899 0.750251 1.067579 0.088 Uiso 0.475(13) 1 calc R U P C 2
Te2 Te 0.82511(3) 0.54967(2) 0.76269(3) 0.01918(10) Uani 1 1 d . . . . .
N1B N 0.8062(4) 0.4742(2) 0.7776(4) 0.0217(13) Uani 1 1 d . . . . .
N2B N 0.7875(5) 0.6136(2) 0.6905(4) 0.0226(13) Uani 1 1 d . . . . .
N3B N 0.7373(5) 0.4086(2) 0.7300(4) 0.0266(15) Uani 1 1 d . . . . .
N4B N 0.7090(4) 0.6476(2) 0.5756(4) 0.0221(13) Uani 1 1 d . . . . .
C1B C 0.7452(6) 0.4537(3) 0.7146(5) 0.0234(16) Uani 1 1 d . . . . .
C2B C 0.8382(6) 0.4417(3) 0.8366(5) 0.0274(17) Uani 1 1 d . . . . .
C3B C 0.8977(6) 0.4463(3) 0.9153(5) 0.0305(19) Uani 1 1 d . . . . .
H3BA H 0.926278 0.474990 0.935651 0.037 Uiso 1 1 calc R U . . .
C4B C 0.9129(6) 0.4072(3) 0.9619(6) 0.033(2) Uani 1 1 d . . . . .
H4BA H 0.952401 0.408905 1.016017 0.039 Uiso 1 1 calc R U . . .
C5B C 0.8715(6) 0.3650(3) 0.9315(6) 0.035(2) Uani 1 1 d . . . . .
H5BA H 0.884653 0.338703 0.965512 0.042 Uiso 1 1 calc R U . . .
C6B C 0.8126(6) 0.3601(3) 0.8541(6) 0.035(2) Uani 1 1 d . . . . .
H6BA H 0.785068 0.331295 0.833712 0.042 Uiso 1 1 calc R U . . .
C7B C 0.7955(5) 0.4000(3) 0.8074(5) 0.0263(17) Uani 1 1 d . . . . .
C8B C 0.669(2) 0.3736(5) 0.6745(9) 0.032(3) Uani 0.710(14) 1 d D U P D 1
H8BA H 0.664778 0.345786 0.706008 0.039 Uiso 0.710(14) 1 calc R U P D 1
H8BB H 0.604311 0.387319 0.654857 0.039 Uiso 0.710(14) 1 calc R U P D 1
C9B C 0.7012(11) 0.3595(5) 0.6028(9) 0.038(3) Uani 0.710(14) 1 d D U P D 1
H9BA H 0.718034 0.387307 0.577092 0.045 Uiso 0.710(14) 1 calc R U P D 1
H9BB H 0.758910 0.339825 0.621129 0.045 Uiso 0.710(14) 1 calc R U P D 1
C10B C 0.6220(13) 0.3333(5) 0.5425(10) 0.058(4) Uani 0.710(14) 1 d D U P D 1
H10C H 0.564002 0.352883 0.527357 0.070 Uiso 0.710(14) 1 calc R U P D 1
H10D H 0.641370 0.328353 0.493532 0.070 Uiso 0.710(14) 1 calc R U P D 1
C11B C 0.5971(15) 0.2889(6) 0.5693(11) 0.076(5) Uani 0.710(14) 1 d D U P D 1
H11C H 0.567975 0.293675 0.612931 0.091 Uiso 0.710(14) 1 calc R U P D 1
H11D H 0.655737 0.270237 0.590788 0.091 Uiso 0.710(14) 1 calc R U P D 1
C12B C 0.5265(14) 0.2630(6) 0.4997(12) 0.068(5) Uani 0.710(14) 1 d D U P D 1
H12D H 0.506429 0.234460 0.519818 0.102 Uiso 0.710(14) 1 calc R U P D 1
H12E H 0.557522 0.255696 0.458771 0.102 Uiso 0.710(14) 1 calc R U P D 1
H12F H 0.470298 0.282454 0.475999 0.102 Uiso 0.710(14) 1 calc R U P D 1
C8F C 0.677(6) 0.3752(10) 0.6891(19) 0.032(3) Uani 0.290(14) 1 d D . P D 2
H8FA H 0.614595 0.389883 0.660955 0.039 Uiso 0.290(14) 1 calc R U P D 2
H8FB H 0.665126 0.353360 0.728700 0.039 Uiso 0.290(14) 1 calc R U P D 2
C9F C 0.709(3) 0.3481(13) 0.629(2) 0.038(3) Uani 0.290(14) 1 d D . P D 2
H9FA H 0.727088 0.369573 0.591685 0.045 Uiso 0.290(14) 1 calc R U P D 2
H9FB H 0.765978 0.329662 0.656685 0.045 Uiso 0.290(14) 1 calc R U P D 2
C10F C 0.632(3) 0.3167(15) 0.581(2) 0.058(4) Uani 0.290(14) 1 d D . P D 2
H10E H 0.570096 0.333147 0.568212 0.070 Uiso 0.290(14) 1 calc R U P D 2
H10F H 0.628232 0.289785 0.614882 0.070 Uiso 0.290(14) 1 calc R U P D 2
C11F C 0.647(3) 0.3000(16) 0.505(2) 0.076(5) Uani 0.290(14) 1 d D . P D 2
H11E H 0.708149 0.283052 0.517748 0.091 Uiso 0.290(14) 1 calc R U P D 2
H11F H 0.650579 0.326719 0.471111 0.091 Uiso 0.290(14) 1 calc R U P D 2
C12F C 0.567(3) 0.2690(15) 0.461(3) 0.068(5) Uani 0.290(14) 1 d D . P D 2
H12G H 0.560155 0.270405 0.403059 0.102 Uiso 0.290(14) 1 calc R U P D 2
H12H H 0.507241 0.279118 0.469575 0.102 Uiso 0.290(14) 1 calc R U P D 2
H12I H 0.581188 0.237326 0.479712 0.102 Uiso 0.290(14) 1 calc R U P D 2
C13B C 0.7271(5) 0.5291(2) 0.6565(4) 0.0199(15) Uani 1 1 d . . . . .
C14B C 0.6969(5) 0.4831(3) 0.6467(5) 0.0211(15) Uani 1 1 d . . . . .
C15B C 0.6260(6) 0.4702(3) 0.5773(5) 0.0285(18) Uani 1 1 d . . . . .
H15B H 0.604626 0.439103 0.570734 0.034 Uiso 1 1 calc R U . . .
C16B C 0.5856(6) 0.5024(3) 0.5167(5) 0.0270(17) Uani 1 1 d . . . . .
C17B C 0.6188(6) 0.5471(3) 0.5267(5) 0.0269(17) Uani 1 1 d . . . . .
H17B H 0.593304 0.568970 0.485193 0.032 Uiso 1 1 calc R U . . .
C18B C 0.6894(6) 0.5611(3) 0.5967(5) 0.0236(16) Uani 1 1 d . . . . .
C19B C 0.5048(7) 0.4889(4) 0.4433(5) 0.037(2) Uani 1 1 d . . . . .
C20B C 0.5034(10) 0.4375(4) 0.4255(7) 0.059(3) Uani 1 1 d . . . . .
H20D H 0.568218 0.427138 0.429236 0.088 Uiso 1 1 calc R U . . .
H20E H 0.460778 0.431596 0.371271 0.088 Uiso 1 1 calc R U . . .
H20F H 0.480265 0.420617 0.464588 0.088 Uiso 1 1 calc R U . . .
C21B C 0.4103(7) 0.5002(5) 0.4601(6) 0.051(3) Uani 1 1 d . . . . .
H21D H 0.406679 0.482958 0.507310 0.076 Uiso 1 1 calc R U . . .
H21E H 0.356474 0.491560 0.413542 0.076 Uiso 1 1 calc R U . . .
H21F H 0.407517 0.533325 0.470189 0.076 Uiso 1 1 calc R U . . .
C22B C 0.5090(8) 0.5153(4) 0.3692(5) 0.051(3) Uani 1 1 d . . . . .
H22D H 0.572532 0.511689 0.362348 0.076 Uiso 1 1 calc R U . . .
H22E H 0.496709 0.548067 0.375717 0.076 Uiso 1 1 calc R U . . .
H22F H 0.460427 0.503236 0.321759 0.076 Uiso 1 1 calc R U . . .
C23B C 0.7265(5) 0.6073(3) 0.6166(5) 0.0218(15) Uani 1 1 d . . . . .
C24B C 0.8074(5) 0.6600(3) 0.6987(5) 0.0213(15) Uani 1 1 d . . . . .
C25B C 0.8636(6) 0.6851(3) 0.7635(5) 0.0258(17) Uani 1 1 d . . . . .
H25B H 0.896636 0.670510 0.812722 0.031 Uiso 1 1 calc R U . . .
C26B C 0.8693(7) 0.7316(3) 0.7534(6) 0.036(2) Uani 1 1 d . . . . .
H26B H 0.906662 0.749774 0.796686 0.043 Uiso 1 1 calc R U . . .
C27B C 0.8210(7) 0.7531(3) 0.6801(6) 0.039(2) Uani 1 1 d . . . . .
H27B H 0.826718 0.785460 0.675202 0.047 Uiso 1 1 calc R U . . .
C28B C 0.7659(6) 0.7285(3) 0.6155(5) 0.0306(18) Uani 1 1 d . . . . .
H28B H 0.734021 0.742980 0.565854 0.037 Uiso 1 1 calc R U . . .
C29B C 0.7591(6) 0.6811(3) 0.6270(5) 0.0244(16) Uani 1 1 d . . . . .
C30B C 0.6486(6) 0.6560(3) 0.4936(5) 0.0302(18) Uani 1 1 d D . . . .
H30E H 0.636514 0.689505 0.486788 0.036 Uiso 1 1 calc R U . . .
H30F H 0.586186 0.640667 0.486302 0.036 Uiso 1 1 calc R U . . .
C31B C 0.6886(7) 0.6395(4) 0.4284(6) 0.045(2) Uani 1 1 d D . . . .
H31E H 0.687180 0.605421 0.427501 0.054 Uiso 1 1 calc R U . . .
H31F H 0.646183 0.650470 0.376115 0.054 Uiso 1 1 calc R U . . .
C32B C 0.7859(6) 0.6546(4) 0.4366(6) 0.043(2) Uani 1 1 d D . . . .
H32E H 0.831113 0.636595 0.479689 0.052 Uiso 1 1 calc R U . . .
H32F H 0.792523 0.687473 0.452719 0.052 Uiso 1 1 calc R U . . .
C33B C 0.8127(8) 0.6489(4) 0.3583(7) 0.053(3) Uani 1 1 d D . . . .
H33E H 0.803353 0.616373 0.340709 0.064 Uiso 1 1 calc R U . . .
H33F H 0.769628 0.668187 0.315779 0.064 Uiso 1 1 calc R U . . .
C34B C 0.9151(9) 0.6627(6) 0.3692(8) 0.081(4) Uani 1 1 d D . . . .
H34G H 0.930096 0.657789 0.318859 0.122 Uiso 1 1 calc R U . . .
H34H H 0.957824 0.643864 0.411672 0.122 Uiso 1 1 calc R U . . .
H34I H 0.923765 0.695291 0.384223 0.122 Uiso 1 1 calc R U . . .
Te3 Te 1.12816(4) 0.51807(2) 0.91324(3) 0.02140(10) Uani 1 1 d . . . . .
N1C N 1.1683(5) 0.4654(2) 1.0108(4) 0.0269(14) Uani 1 1 d . . . . .
N2C N 1.0749(5) 0.5354(2) 0.7842(4) 0.0216(13) Uani 1 1 d . . . . .
N3C N 1.1611(5) 0.3931(3) 1.0499(4) 0.0298(16) Uani 1 1 d . . . . .
N4C N 1.0183(4) 0.5139(2) 0.6580(4) 0.0236(14) Uani 1 1 d . . . . .
C1C C 1.1477(6) 0.4225(3) 0.9865(5) 0.0267(17) Uani 1 1 d . . . . .
C2C C 1.1971(6) 0.4655(3) 1.0937(5) 0.0315(19) Uani 1 1 d . . . . .
C3C C 1.2247(6) 0.5014(3) 1.1475(5) 0.035(2) Uani 1 1 d . . . . .
H3CA H 1.227301 0.532315 1.130259 0.043 Uiso 1 1 calc R U . . .
C4C C 1.2480(8) 0.4900(5) 1.2273(6) 0.052(3) Uani 1 1 d . . . . .
H4CA H 1.266942 0.513642 1.266442 0.062 Uiso 1 1 calc R U . . .
C5C C 1.2448(8) 0.4449(5) 1.2522(6) 0.059(3) Uani 1 1 d . . . . .
H5CA H 1.263416 0.438319 1.308058 0.070 Uiso 1 1 calc R U . . .
C6C C 1.2163(8) 0.4107(4) 1.1999(6) 0.056(3) Uani 1 1 d . . . . .
H6CA H 1.212154 0.380058 1.217896 0.067 Uiso 1 1 calc R U . . .
C7C C 1.1930(6) 0.4204(3) 1.1190(6) 0.036(2) Uani 1 1 d . . . . .
C8C C 1.1353(12) 0.3427(7) 1.0448(8) 0.027(3) Uani 0.665(10) 1 d D U P E 1
H8CA H 1.076860 0.338065 0.998875 0.033 Uiso 0.665(10) 1 calc R U P E 1
H8CB H 1.119973 0.333806 1.094200 0.033 Uiso 0.665(10) 1 calc R U P E 1
C9C C 1.2128(9) 0.3113(5) 1.0347(8) 0.033(3) Uani 0.665(10) 1 d D U P E 1
H9CA H 1.186298 0.279755 1.023797 0.039 Uiso 0.665(10) 1 calc R U P E 1
H9CB H 1.230258 0.321446 0.986834 0.039 Uiso 0.665(10) 1 calc R U P E 1
C10C C 1.3016(8) 0.3091(4) 1.1040(7) 0.028(2) Uani 0.665(10) 1 d D U P E 1
H10G H 1.322073 0.341034 1.120896 0.033 Uiso 0.665(10) 1 calc R U P E 1
H10H H 1.352649 0.294768 1.085658 0.033 Uiso 0.665(10) 1 calc R U P E 1
C11C C 1.2934(10) 0.2831(5) 1.1755(8) 0.039(3) Uani 0.665(10) 1 d D U P E 1
H11G H 1.277741 0.250511 1.160163 0.047 Uiso 0.665(10) 1 calc R U P E 1
H11H H 1.240233 0.296124 1.192513 0.047 Uiso 0.665(10) 1 calc R U P E 1
C12C C 1.3838(12) 0.2849(10) 1.2448(10) 0.045(4) Uani 0.665(10) 1 d D U P E 1
H12J H 1.376456 0.265690 1.288743 0.068 Uiso 0.665(10) 1 calc R U P E 1
H12K H 1.396617 0.316781 1.263325 0.068 Uiso 0.665(10) 1 calc R U P E 1
H12L H 1.437295 0.273305 1.227604 0.068 Uiso 0.665(10) 1 calc R U P E 1
C8G C 1.131(2) 0.3496(14) 1.061(2) 0.027(3) Uani 0.335(10) 1 d D . P E 2
H8GA H 1.076210 0.341032 1.013700 0.033 Uiso 0.335(10) 1 calc R U P E 2
H8GB H 1.107592 0.349513 1.108640 0.033 Uiso 0.335(10) 1 calc R U P E 2
C9G C 1.2087(17) 0.3147(10) 1.0720(15) 0.033(3) Uani 0.335(10) 1 d D . P E 2
H9GA H 1.179218 0.283724 1.064908 0.039 Uiso 0.335(10) 1 calc R U P E 2
H9GB H 1.238395 0.319120 1.028584 0.039 Uiso 0.335(10) 1 calc R U P E 2
C10G C 1.2835(15) 0.3154(6) 1.1473(12) 0.028(2) Uani 0.335(10) 1 d D . P E 2
H10I H 1.251670 0.317356 1.189824 0.033 Uiso 0.335(10) 1 calc R U P E 2
H10J H 1.318591 0.344736 1.149158 0.033 Uiso 0.335(10) 1 calc R U P E 2
C11G C 1.3544(18) 0.2797(9) 1.1712(15) 0.039(3) Uani 0.335(10) 1 d D . P E 2
H11I H 1.394782 0.280273 1.134900 0.047 Uiso 0.335(10) 1 calc R U P E 2
H11J H 1.321595 0.249442 1.164524 0.047 Uiso 0.335(10) 1 calc R U P E 2
C12G C 1.417(3) 0.284(2) 1.256(2) 0.045(4) Uani 0.335(10) 1 d D . P E 2
H12M H 1.474290 0.264571 1.263170 0.068 Uiso 0.335(10) 1 calc R U P E 2
H12N H 1.382370 0.273603 1.292393 0.068 Uiso 0.335(10) 1 calc R U P E 2
H12O H 1.436774 0.316053 1.267106 0.068 Uiso 0.335(10) 1 calc R U P E 2
C13C C 1.1008(6) 0.4551(3) 0.8553(5) 0.0232(16) Uani 1 1 d . . . . .
C14C C 1.1129(6) 0.4147(3) 0.8993(5) 0.0253(17) Uani 1 1 d . . . . .
C15C C 1.0918(6) 0.3725(3) 0.8584(5) 0.0306(19) Uani 1 1 d . . . . .
H15C H 1.101254 0.344537 0.888080 0.037 Uiso 1 1 calc R U . . .
C16C C 1.0576(6) 0.3710(3) 0.7763(6) 0.0306(19) Uani 1 1 d . . . . .
C17C C 1.0445(5) 0.4111(3) 0.7337(5) 0.0240(16) Uani 1 1 d . . . . .
H17C H 1.021527 0.409925 0.676775 0.029 Uiso 1 1 calc R U . . .
C18C C 1.0639(6) 0.4542(3) 0.7718(5) 0.0254(16) Uani 1 1 d . . . . .
C19C C 1.0371(8) 0.3234(3) 0.7367(6) 0.039(2) Uani 1 1 d . . . . .
C20C C 1.1271(9) 0.2963(4) 0.7525(9) 0.067(4) Uani 1 1 d . . . . .
H20G H 1.155912 0.292451 0.810547 0.101 Uiso 1 1 calc R U . . .
H20H H 1.171882 0.312562 0.730277 0.101 Uiso 1 1 calc R U . . .
H20I H 1.112646 0.265904 0.727159 0.101 Uiso 1 1 calc R U . . .
C21C C 0.9615(11) 0.2991(4) 0.7647(10) 0.082(5) Uani 1 1 d . U . . .
H21G H 0.989806 0.288327 0.819995 0.123 Uiso 1 1 calc R U . . .
H21H H 0.936667 0.272640 0.729717 0.123 Uiso 1 1 calc R U . . .
H21I H 0.909139 0.320508 0.762574 0.123 Uiso 1 1 calc R U . . .
C22C C 0.9944(9) 0.3279(4) 0.6448(7) 0.056(3) Uani 1 1 d . . . . .
H22G H 0.977590 0.297199 0.621191 0.084 Uiso 1 1 calc R U . . .
H22H H 1.041503 0.342090 0.622588 0.084 Uiso 1 1 calc R U . . .
H22I H 0.936807 0.347115 0.632190 0.084 Uiso 1 1 calc R U . . .
C23C C 1.0517(5) 0.4995(3) 0.7359(5) 0.0227(16) Uani 1 1 d . . . . .
C24C C 1.0567(6) 0.5754(3) 0.7381(5) 0.0248(16) Uani 1 1 d . . . . .
C25C C 1.0674(6) 0.6210(3) 0.7604(5) 0.0267(17) Uani 1 1 d . . . . .
H25C H 1.092592 0.630203 0.814907 0.032 Uiso 1 1 calc R U . . .
C26C C 1.0398(6) 0.6523(3) 0.6997(6) 0.034(2) Uani 1 1 d . . . . .
H26C H 1.045846 0.684193 0.712358 0.041 Uiso 1 1 calc R U . . .
C27C C 1.0030(6) 0.6391(3) 0.6193(6) 0.035(2) Uani 1 1 d . . . . .
H27C H 0.984838 0.662262 0.579147 0.042 Uiso 1 1 calc R U . . .
C28C C 0.9921(6) 0.5929(3) 0.5962(5) 0.0299(18) Uani 1 1 d . . . . .
H28C H 0.966550 0.583626 0.541747 0.036 Uiso 1 1 calc R U . . .
C29C C 1.0211(6) 0.5616(3) 0.6581(5) 0.0275(17) Uani 1 1 d . . . . .
C30C C 0.9887(6) 0.4861(3) 0.5845(5) 0.0278(17) Uani 1 1 d D . . . .
H30G H 1.029852 0.458366 0.591683 0.033 Uiso 1 1 calc R U . . .
H30H H 0.997937 0.504200 0.539501 0.033 Uiso 1 1 calc R U . . .
C31C C 0.8844(6) 0.4710(3) 0.5634(5) 0.036(2) Uani 1 1 d D . . . .
H31G H 0.875361 0.452328 0.607935 0.043 Uiso 1 1 calc R U . . .
H31H H 0.843251 0.498679 0.557317 0.043 Uiso 1 1 calc R U . . .
C32C C 0.8535(8) 0.4435(4) 0.4876(6) 0.053(3) Uani 1 1 d D . . . .
H32G H 0.893627 0.415382 0.495123 0.064 Uiso 1 1 calc R U . . .
H32H H 0.786638 0.433422 0.478921 0.064 Uiso 1 1 calc R U . . .
C33C C 0.8589(10) 0.4671(5) 0.4149(6) 0.069(4) Uani 1 1 d D . . . .
H33G H 0.836991 0.445492 0.369085 0.083 Uiso 1 1 calc R U . . .
H33H H 0.926733 0.474489 0.421415 0.083 Uiso 1 1 calc R U . . .
C34C C 0.8006(12) 0.5112(5) 0.3940(8) 0.087(5) Uani 1 1 d D . . . .
H34J H 0.804758 0.523215 0.342696 0.130 Uiso 1 1 calc R U . . .
H34K H 0.825925 0.534161 0.436203 0.130 Uiso 1 1 calc R U . . .
H34L H 0.733624 0.504698 0.389527 0.130 Uiso 1 1 calc R U . . .
Te4 Te 0.73991(4) -0.00790(2) 0.33107(3) 0.02287(11) Uani 1 1 d . . . . .
N1D N 0.7822(5) 0.0463(3) 0.4263(4) 0.0280(15) Uani 1 1 d . . . . .
N2D N 0.6863(4) -0.0274(2) 0.2029(4) 0.0212(13) Uani 1 1 d . . . . .
N3D N 0.7816(6) 0.1188(3) 0.4618(5) 0.043(2) Uani 1 1 d . . . . .
N4D N 0.6286(5) -0.0068(3) 0.0759(4) 0.0288(15) Uani 1 1 d . . . . .
C1D C 0.7620(6) 0.0888(3) 0.4005(5) 0.0274(17) Uani 1 1 d . . . . .
C2D C 0.8201(6) 0.0482(3) 0.5089(5) 0.0321(19) Uani 1 1 d . . . . .
C3D C 0.8541(7) 0.0128(4) 0.5644(5) 0.040(2) Uani 1 1 d . . . . .
H3DA H 0.853287 -0.018615 0.548590 0.048 Uiso 1 1 calc R U . . .
C4D C 0.8887(8) 0.0263(4) 0.6433(6) 0.050(3) Uani 1 1 d . . . . .
H4DA H 0.911217 0.003511 0.683639 0.060 Uiso 1 1 calc R U . . .
C5D C 0.8917(9) 0.0721(5) 0.6657(6) 0.059(3) Uani 1 1 d . . . . .
H5DA H 0.919920 0.080124 0.720488 0.071 Uiso 1 1 calc R U . . .
C6D C 0.8552(8) 0.1062(4) 0.6109(6) 0.052(3) Uani 1 1 d . . . . .
H6DA H 0.853968 0.137433 0.626923 0.062 Uiso 1 1 calc R U . . .
C7D C 0.8204(7) 0.0934(4) 0.5322(6) 0.042(2) Uani 1 1 d . . . . .
C8D C 0.7450(19) 0.1665(9) 0.4607(11) 0.050(4) Uani 0.633(12) 1 d D U P F 1
H8DA H 0.726602 0.172969 0.509702 0.060 Uiso 0.633(12) 1 calc R U P F 1
H8DB H 0.688751 0.171621 0.413045 0.060 Uiso 0.633(12) 1 calc R U P F 1
C9D C 0.8267(16) 0.1960(7) 0.4574(12) 0.054(5) Uani 0.633(12) 1 d D U P F 1
H9DA H 0.844741 0.188913 0.408444 0.065 Uiso 0.633(12) 1 calc R U P F 1
H9DB H 0.882788 0.190015 0.504746 0.065 Uiso 0.633(12) 1 calc R U P F 1
C10D C 0.7962(17) 0.2471(6) 0.4564(14) 0.077(5) Uani 0.633(12) 1 d D U P F 1
H10K H 0.730368 0.250625 0.419742 0.092 Uiso 0.633(12) 1 calc R U P F 1
H10L H 0.795600 0.256068 0.510962 0.092 Uiso 0.633(12) 1 calc R U P F 1
C11D C 0.861(2) 0.2785(8) 0.430(2) 0.132(11) Uani 0.633(12) 1 d D U P F 1
H11K H 0.872730 0.266211 0.381511 0.158 Uiso 0.633(12) 1 calc R U P F 1
H11L H 0.922841 0.280924 0.473111 0.158 Uiso 0.633(12) 1 calc R U P F 1
C12D C 0.815(2) 0.3256(6) 0.4132(13) 0.087(6) Uani 0.633(12) 1 d D U P F 1
H12P H 0.848294 0.343961 0.382881 0.130 Uiso 0.633(12) 1 calc R U P F 1
H12Q H 0.819224 0.341197 0.463981 0.130 Uiso 0.633(12) 1 calc R U P F 1
H12R H 0.747546 0.322248 0.381725 0.130 Uiso 0.633(12) 1 calc R U P F 1
C8H C 0.766(3) 0.1716(18) 0.4606(17) 0.050(4) Uani 0.367(12) 1 d D . P F 2
H8HA H 0.698577 0.176966 0.427836 0.060 Uiso 0.367(12) 1 calc R U P F 2
H8HB H 0.770012 0.180615 0.516205 0.060 Uiso 0.367(12) 1 calc R U P F 2
C9H C 0.823(3) 0.2043(15) 0.4330(19) 0.054(5) Uani 0.367(12) 1 d D . P F 2
H9HA H 0.782602 0.230854 0.408711 0.065 Uiso 0.367(12) 1 calc R U P F 2
H9HB H 0.844380 0.189452 0.390083 0.065 Uiso 0.367(12) 1 calc R U P F 2
C10H C 0.911(2) 0.2222(11) 0.496(2) 0.077(5) Uani 0.367(12) 1 d D . P F 2
H10M H 0.963639 0.199566 0.505879 0.092 Uiso 0.367(12) 1 calc R U P F 2
H10N H 0.896186 0.227284 0.547273 0.092 Uiso 0.367(12) 1 calc R U P F 2
C11H C 0.940(3) 0.2673(12) 0.4662(16) 0.132(11) Uani 0.367(12) 1 d D . P F 2
H11M H 0.901888 0.271124 0.409214 0.158 Uiso 0.367(12) 1 calc R U P F 2
H11N H 0.922460 0.292789 0.496687 0.158 Uiso 0.367(12) 1 calc R U P F 2
C12H C 1.042(3) 0.2723(12) 0.472(2) 0.087(6) Uani 0.367(12) 1 d D . P F 2
H12S H 1.053905 0.303767 0.457402 0.130 Uiso 0.367(12) 1 calc R U P F 2
H12T H 1.058102 0.250412 0.435474 0.130 Uiso 0.367(12) 1 calc R U P F 2
H12U H 1.081096 0.265909 0.527241 0.130 Uiso 0.367(12) 1 calc R U P F 2
C13D C 0.7094(5) 0.0538(3) 0.2707(5) 0.0226(15) Uani 1 1 d . . . . .
C14D C 0.7237(6) 0.0949(3) 0.3138(5) 0.0272(17) Uani 1 1 d . . . . .
C15D C 0.7010(6) 0.1361(3) 0.2726(5) 0.0281(17) Uani 1 1 d . . . . .
H15D H 0.711894 0.164247 0.301840 0.034 Uiso 1 1 calc R U . . .
C16D C 0.6627(6) 0.1375(3) 0.1895(5) 0.0255(17) Uani 1 1 d . . . . .
C17D C 0.6497(6) 0.0967(3) 0.1472(5) 0.0247(16) Uani 1 1 d . . . . .
H17D H 0.624092 0.097209 0.090322 0.030 Uiso 1 1 calc R U . . .
C18D C 0.6738(6) 0.0542(3) 0.1872(5) 0.0244(16) Uani 1 1 d . . . . .
C19D C 0.6403(6) 0.1850(3) 0.1474(5) 0.0304(18) Uani 1 1 d . . . . .
C20D C 0.5796(7) 0.2134(3) 0.1861(7) 0.042(2) Uani 1 1 d . . . . .
H20J H 0.568424 0.243955 0.160994 0.063 Uiso 1 1 calc R U . . .
H20K H 0.612868 0.216787 0.243581 0.063 Uiso 1 1 calc R U . . .
H20L H 0.518100 0.197954 0.178807 0.063 Uiso 1 1 calc R U . . .
C21D C 0.7340(7) 0.2086(3) 0.1527(6) 0.038(2) Uani 1 1 d . . . . .
H21J H 0.721348 0.239981 0.131387 0.057 Uiso 1 1 calc R U . . .
H21K H 0.767567 0.191262 0.121237 0.057 Uiso 1 1 calc R U . . .
H21L H 0.773815 0.209859 0.208893 0.057 Uiso 1 1 calc R U . . .
C22D C 0.5843(7) 0.1800(3) 0.0597(6) 0.042(2) Uani 1 1 d . . . . .
H22J H 0.565765 0.210540 0.036298 0.063 Uiso 1 1 calc R U . . .
H22K H 0.526792 0.161526 0.054593 0.063 Uiso 1 1 calc R U . . .
H22L H 0.624105 0.164604 0.031255 0.063 Uiso 1 1 calc R U . . .
C23D C 0.6617(5) 0.0085(3) 0.1526(5) 0.0246(16) Uani 1 1 d . . . . .
C24D C 0.6677(6) -0.0666(3) 0.1582(5) 0.0276(18) Uani 1 1 d . . . . .
C25D C 0.6775(6) -0.1126(3) 0.1827(6) 0.035(2) Uani 1 1 d . . . . .
H25D H 0.702352 -0.120946 0.237646 0.042 Uiso 1 1 calc R U . . .
C26D C 0.6486(7) -0.1459(3) 0.1219(7) 0.044(3) Uani 1 1 d . . . . .
H26D H 0.653845 -0.177686 0.135676 0.052 Uiso 1 1 calc R U . . .
C27D C 0.6126(7) -0.1331(4) 0.0421(7) 0.043(2) Uani 1 1 d . . . . .
H27D H 0.593857 -0.156505 0.002445 0.052 Uiso 1 1 calc R U . . .
C28D C 0.6029(7) -0.0880(3) 0.0184(6) 0.039(2) Uani 1 1 d . . . . .
H28D H 0.577943 -0.079679 -0.036598 0.047 Uiso 1 1 calc R U . . .
C29D C 0.6312(6) -0.0549(3) 0.0783(5) 0.0267(17) Uani 1 1 d . . . . .
C30D C 0.5956(18) 0.0207(10) 0.0040(13) 0.030(3) Uani 0.640(12) 1 d D U P G 1
H30I H 0.599360 0.002015 -0.042313 0.036 Uiso 0.640(12) 1 calc R U P G 1
H30J H 0.639117 0.047389 0.008747 0.036 Uiso 0.640(12) 1 calc R U P G 1
C31D C 0.4948(14) 0.0383(6) -0.0124(8) 0.031(4) Uani 0.640(12) 1 d D U P G 1
H31I H 0.450038 0.011852 -0.026338 0.037 Uiso 0.640(12) 1 calc R U P G 1
H31J H 0.488068 0.052529 0.037051 0.037 Uiso 0.640(12) 1 calc R U P G 1
C32D C 0.4672(11) 0.0729(5) -0.0791(8) 0.041(3) Uani 0.640(12) 1 d D U P G 1
H32I H 0.401473 0.083793 -0.084775 0.049 Uiso 0.640(12) 1 calc R U P G 1
H32J H 0.510493 0.099755 -0.063907 0.049 Uiso 0.640(12) 1 calc R U P G 1
C33D C 0.4703(14) 0.0556(7) -0.1587(8) 0.055(4) Uani 0.640(12) 1 d D U P G 1
H33I H 0.429176 0.028018 -0.174770 0.066 Uiso 0.640(12) 1 calc R U P G 1
H33J H 0.536583 0.047193 -0.156259 0.066 Uiso 0.640(12) 1 calc R U P G 1
C34D C 0.433(2) 0.0958(9) -0.2201(11) 0.084(8) Uani 0.640(12) 1 d D U P G 1
H34M H 0.425551 0.084730 -0.274550 0.126 Uiso 0.640(12) 1 calc R U P G 1
H34N H 0.478690 0.121351 -0.207398 0.126 Uiso 0.640(12) 1 calc R U P G 1
H34O H 0.370789 0.106498 -0.216568 0.126 Uiso 0.640(12) 1 calc R U P G 1
C30H C 0.602(3) 0.020(2) -0.005(2) 0.030(3) Uani 0.360(12) 1 d D . P G 2
H30K H 0.633757 0.050559 0.002821 0.036 Uiso 0.360(12) 1 calc R U P G 2
H30L H 0.622392 0.002733 -0.045440 0.036 Uiso 0.360(12) 1 calc R U P G 2
C31H C 0.495(3) 0.0264(10) -0.0328(15) 0.031(4) Uani 0.360(12) 1 d D . P G 2
H31K H 0.464543 -0.004010 -0.032894 0.037 Uiso 0.360(12) 1 calc R U P G 2
H31L H 0.476705 0.046416 0.005798 0.037 Uiso 0.360(12) 1 calc R U P G 2
C32H C 0.4587(19) 0.0470(8) -0.1147(15) 0.041(3) Uani 0.360(12) 1 d D . P G 2
H32K H 0.487121 0.030263 -0.151324 0.049 Uiso 0.360(12) 1 calc R U P G 2
H32L H 0.388502 0.042569 -0.134762 0.049 Uiso 0.360(12) 1 calc R U P G 2
C33H C 0.480(2) 0.0964(9) -0.1178(15) 0.055(4) Uani 0.360(12) 1 d D . P G 2
H33K H 0.549897 0.100585 -0.102772 0.066 Uiso 0.360(12) 1 calc R U P G 2
H33L H 0.456577 0.112817 -0.077559 0.066 Uiso 0.360(12) 1 calc R U P G 2
C34H C 0.435(4) 0.1180(13) -0.199(2) 0.084(8) Uani 0.360(12) 1 d D . P G 2
H34P H 0.436787 0.151696 -0.194246 0.126 Uiso 0.360(12) 1 calc R U P G 2
H34Q H 0.367793 0.107994 -0.220471 0.126 Uiso 0.360(12) 1 calc R U P G 2
H34R H 0.469778 0.108457 -0.236261 0.126 Uiso 0.360(12) 1 calc R U P G 2
S1 S 1.01504(17) 0.35349(9) 1.22528(14) 0.0384(5) Uani 1 1 d D . . . .
O1S O 0.9513(5) 0.3810(3) 1.1575(4) 0.0477(18) Uani 1 1 d D . . . .
C11S C 0.9425(7) 0.3117(4) 1.2527(7) 0.047(3) Uani 1 1 d D . . . .
H11O H 0.921683 0.288741 1.209889 0.070 Uiso 1 1 calc R U . . .
H11P H 0.886342 0.326833 1.260841 0.070 Uiso 1 1 calc R U . . .
H11Q H 0.979313 0.296557 1.302541 0.070 Uiso 1 1 calc R U . . .
C12S C 1.0396(9) 0.3885(4) 1.3127(7) 0.059(3) Uani 1 1 d D . . . .
H12V H 1.077796 0.415231 1.306722 0.089 Uiso 1 1 calc R U . . .
H12W H 1.075230 0.370539 1.359709 0.089 Uiso 1 1 calc R U . . .
H12X H 0.979247 0.399133 1.319963 0.089 Uiso 1 1 calc R U . . .
S2A S 0.3476(3) 0.65551(16) 0.3532(2) 0.0589(11) Uani 0.776(6) 1 d D . P H 1
O2S O 0.4209(10) 0.6331(4) 0.4200(6) 0.071(4) Uani 0.776(6) 1 d D . P H 1
C21S C 0.3208(14) 0.6130(7) 0.2758(13) 0.096(7) Uani 0.776(6) 1 d D U P H 1
H21M H 0.272741 0.591615 0.283796 0.145 Uiso 0.776(6) 1 calc R U P H 1
H21N H 0.379140 0.595948 0.277692 0.145 Uiso 0.776(6) 1 calc R U P H 1
H21O H 0.295823 0.628089 0.223466 0.145 Uiso 0.776(6) 1 calc R U P H 1
C22S C 0.405(2) 0.6918(8) 0.2995(13) 0.123(9) Uani 0.776(6) 1 d D U P H 1
H22M H 0.444605 0.714416 0.336347 0.185 Uiso 0.776(6) 1 calc R U P H 1
H22N H 0.355904 0.707995 0.256975 0.185 Uiso 0.776(6) 1 calc R U P H 1
H22O H 0.444516 0.673144 0.275566 0.185 Uiso 0.776(6) 1 calc R U P H 1
S2B S 0.3923(11) 0.6648(6) 0.3283(8) 0.0589(11) Uani 0.224(6) 1 d D . P H 2
O3S O 0.398(4) 0.6555(16) 0.4129(16) 0.071(4) Uani 0.224(6) 1 d D . P H 2
C23S C 0.302(4) 0.625(3) 0.276(4) 0.096(7) Uani 0.224(6) 1 d D . P H 2
H23A H 0.238868 0.639791 0.261294 0.145 Uiso 0.224(6) 1 calc R U P H 2
H23B H 0.301491 0.598050 0.309938 0.145 Uiso 0.224(6) 1 calc R U P H 2
H23C H 0.314872 0.614422 0.226530 0.145 Uiso 0.224(6) 1 calc R U P H 2
C24S C 0.478(2) 0.6343(16) 0.296(2) 0.123(9) Uani 0.224(6) 1 d D . P H 2
H24A H 0.445084 0.614825 0.250177 0.185 Uiso 0.224(6) 1 calc R U P H 2
H24B H 0.516088 0.614986 0.339995 0.185 Uiso 0.224(6) 1 calc R U P H 2
H24C H 0.519522 0.656204 0.280067 0.185 Uiso 0.224(6) 1 calc R U P H 2


_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
Hg1 Cl12 2.425(5) . ?
Hg1 Cl11 2.458(7) . ?
Hg1 Cl14 2.514(2) . ?
Hg1 Cl13 2.5455(19) . ?
Hg1 I12 2.666(5) . ?
Hg1 I11 2.7169(9) . ?
Hg2 Cl22 2.457(7) . ?
Hg2 Cl23 2.508(6) . ?
Hg2 Cl24 2.5153(19) . ?
Hg2 I22 2.7215(10) . ?
Hg2 I23 2.7230(17) . ?
Hg2 I21 2.7523(7) . ?
Te1 C13A 2.053(7) . ?
Te1 N1A 2.232(6) . ?
Te1 N2A 2.251(6) . ?
N1A C1A 1.328(10) . ?
N1A C2A 1.380(10) . ?
C1A N3A 1.361(10) . ?
C1A C14A 1.462(11) . ?
N2A C23A 1.323(9) . ?
N2A C24A 1.370(9) . ?
C2A C3A 1.406(11) . ?
C2A C7A 1.409(11) . ?
N3A C7A 1.377(11) . ?
N3A C8A 1.478(10) . ?
C3A C4A 1.382(12) . ?
C3A H3AA 0.9500 . ?
N4A C23A 1.367(9) . ?
N4A C29A 1.394(9) . ?
N4A C30A 1.44(6) . ?
N4A C30E 1.49(6) . ?
C4A C5A 1.394(14) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.378(14) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.353(12) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.494(11) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.487(12) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.509(12) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.495(16) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C14A 1.396(10) . ?
C13A C18A 1.417(11) . ?
C14A C15A 1.376(11) . ?
C15A C16A 1.385(11) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.361(11) . ?
C16A C19A 1.535(11) . ?
C17A C18A 1.393(10) . ?
C17A H17A 0.9500 . ?
C18A C23A 1.451(10) . ?
C19A C22A 1.518(14) . ?
C19A C20A 1.527(13) . ?
C19A C21A 1.527(14) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C24A C25A 1.386(10) . ?
C24A C29A 1.412(11) . ?
C25A C26A 1.394(11) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.397(12) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.367(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.386(11) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.52(2) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.50(2) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.50(2) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.54(2) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C30E C31E 1.52(2) . ?
C30E H30C 0.9900 . ?
C30E H30D 0.9900 . ?
C31E C32E 1.51(2) . ?
C31E H31C 0.9900 . ?
C31E H31D 0.9900 . ?
C32E C33E 1.52(2) . ?
C32E H32C 0.9900 . ?
C32E H32D 0.9900 . ?
C33E C34E 1.52(2) . ?
C33E H33C 0.9900 . ?
C33E H33D 0.9900 . ?
C34E H34D 0.9800 . ?
C34E H34E 0.9800 . ?
C34E H34F 0.9800 . ?
Te2 C13B 2.063(7) . ?
Te2 N2B 2.217(6) . ?
Te2 N1B 2.232(6) . ?
N1B C1B 1.331(10) . ?
N1B C2B 1.372(10) . ?
N2B C23B 1.342(10) . ?
N2B C24B 1.377(10) . ?
N3B C1B 1.347(10) . ?
N3B C8F 1.36(5) . ?
N3B C7B 1.387(11) . ?
N3B C8B 1.55(2) . ?
N4B C23B 1.354(10) . ?
N4B C29B 1.377(10) . ?
N4B C30B 1.459(10) . ?
C1B C14B 1.458(11) . ?
C2B C7B 1.387(12) . ?
C2B C3B 1.396(12) . ?
C3B C4B 1.375(12) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.399(14) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.374(14) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.394(12) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.522(17) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.516(16) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.454(18) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.535(18) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C8F C9F 1.51(3) . ?
C8F H8FA 0.9900 . ?
C8F H8FB 0.9900 . ?
C9F C10F 1.49(2) . ?
C9F H9FA 0.9900 . ?
C9F H9FB 0.9900 . ?
C10F C11F 1.49(3) . ?
C10F H10E 0.9900 . ?
C10F H10F 0.9900 . ?
C11F C12F 1.50(2) . ?
C11F H11E 0.9900 . ?
C11F H11F 0.9900 . ?
C12F H12G 0.9800 . ?
C12F H12H 0.9800 . ?
C12F H12I 0.9800 . ?
C13B C18B 1.383(11) . ?
C13B C14B 1.401(10) . ?
C14B C15B 1.390(11) . ?
C15B C16B 1.402(12) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.379(11) . ?
C16B C19B 1.512(12) . ?
C17B C18B 1.403(11) . ?
C17B H17B 0.9500 . ?
C18B C23B 1.448(11) . ?
C19B C22B 1.522(13) . ?
C19B C20B 1.522(15) . ?
C19B C21B 1.536(14) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B C29B 1.383(10) . ?
C24B C25B 1.387(11) . ?
C25B C26B 1.366(12) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.408(13) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.371(13) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.398(11) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.507(11) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
C31B C32B 1.457(12) . ?
C31B H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C32B C33B 1.541(13) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C33B C34B 1.509(14) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
Te3 C13C 2.068(8) . ?
Te3 N2C 2.210(7) . ?
Te3 N1C 2.232(7) . ?
N1C C1C 1.320(11) . ?
N1C C2C 1.381(11) . ?
N2C C23C 1.320(10) . ?
N2C C24C 1.392(10) . ?
N3C C1C 1.365(11) . ?
N3C C8G 1.37(5) . ?
N3C C7C 1.401(12) . ?
N3C C8C 1.51(2) . ?
N4C C23C 1.365(10) . ?
N4C C29C 1.386(11) . ?
N4C C30C 1.466(10) . ?
C1C C14C 1.470(12) . ?
C2C C3C 1.380(13) . ?
C2C C7C 1.389(13) . ?
C3C C4C 1.372(13) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.383(17) . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.330(16) . ?
C5C H5CA 0.9500 . ?
C6C C7C 1.380(13) . ?
C6C H6CA 0.9500 . ?
C8C C9C 1.509(15) . ?
C8C H8CA 0.9900 . ?
C8C H8CB 0.9900 . ?
C9C C10C 1.487(15) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C11C 1.496(14) . ?
C10C H10G 0.9900 . ?
C10C H10H 0.9900 . ?
C11C C12C 1.503(17) . ?
C11C H11G 0.9900 . ?
C11C H11H 0.9900 . ?
C12C H12J 0.9800 . ?
C12C H12K 0.9800 . ?
C12C H12L 0.9800 . ?
C8G C9G 1.50(2) . ?
C8G H8GA 0.9900 . ?
C8G H8GB 0.9900 . ?
C9G C10G 1.44(2) . ?
C9G H9GA 0.9900 . ?
C9G H9GB 0.9900 . ?
C10G C11G 1.438(19) . ?
C10G H10I 0.9900 . ?
C10G H10J 0.9900 . ?
C11G C12G 1.49(2) . ?
C11G H11I 0.9900 . ?
C11G H11J 0.9900 . ?
C12G H12M 0.9800 . ?
C12G H12N 0.9800 . ?
C12G H12O 0.9800 . ?
C13C C14C 1.385(11) . ?
C13C C18C 1.395(11) . ?
C14C C15C 1.405(12) . ?
C15C C16C 1.370(13) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.363(12) . ?
C16C C19C 1.534(12) . ?
C17C C18C 1.403(11) . ?
C17C H17C 0.9500 . ?
C18C C23C 1.443(11) . ?
C19C C20C 1.488(15) . ?
C19C C21C 1.515(15) . ?
C19C C22C 1.543(15) . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C24C C25C 1.376(12) . ?
C24C C29C 1.396(12) . ?
C25C C26C 1.361(12) . ?
C25C H25C 0.9500 . ?
C26C C27C 1.398(13) . ?
C26C H26C 0.9500 . ?
C27C C28C 1.396(13) . ?
C27C H27C 0.9500 . ?
C28C C29C 1.376(12) . ?
C28C H28C 0.9500 . ?
C30C C31C 1.525(11) . ?
C30C H30G 0.9900 . ?
C30C H30H 0.9900 . ?
C31C C32C 1.495(12) . ?
C31C H31G 0.9900 . ?
C31C H31H 0.9900 . ?
C32C C33C 1.467(14) . ?
C32C H32G 0.9900 . ?
C32C H32H 0.9900 . ?
C33C C34C 1.522(15) . ?
C33C H33G 0.9900 . ?
C33C H33H 0.9900 . ?
C34C H34J 0.9800 . ?
C34C H34K 0.9800 . ?
C34C H34L 0.9800 . ?
Te4 C13D 2.056(8) . ?
Te4 N2D 2.212(6) . ?
Te4 N1D 2.237(7) . ?
N1D C1D 1.316(11) . ?
N1D C2D 1.382(11) . ?
N2D C23D 1.339(10) . ?
N2D C24D 1.360(10) . ?
N3D C1D 1.342(11) . ?
N3D C7D 1.400(12) . ?
N3D C8D 1.48(3) . ?
N3D C8H 1.55(6) . ?
N4D C23D 1.356(10) . ?
N4D C29D 1.397(11) . ?
N4D C30D 1.44(3) . ?
N4D C30H 1.56(6) . ?
C1D C14D 1.459(12) . ?
C2D C7D 1.371(14) . ?
C2D C3D 1.399(13) . ?
C3D C4D 1.376(13) . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.382(17) . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.368(16) . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.366(14) . ?
C6D H6DA 0.9500 . ?
C8D C9D 1.488(19) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D C10D 1.55(2) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.48(2) . ?
C10D H10K 0.9900 . ?
C10D H10L 0.9900 . ?
C11D C12D 1.51(2) . ?
C11D H11K 0.9900 . ?
C11D H11L 0.9900 . ?
C12D H12P 0.9800 . ?
C12D H12Q 0.9800 . ?
C12D H12R 0.9800 . ?
C8H C9H 1.45(2) . ?
C8H H8HA 0.9900 . ?
C8H H8HB 0.9900 . ?
C9H C10H 1.51(2) . ?
C9H H9HA 0.9900 . ?
C9H H9HB 0.9900 . ?
C10H C11H 1.52(2) . ?
C10H H10M 0.9900 . ?
C10H H10N 0.9900 . ?
C11H C12H 1.47(3) . ?
C11H H11M 0.9900 . ?
C11H H11N 0.9900 . ?
C12H H12S 0.9800 . ?
C12H H12T 0.9800 . ?
C12H H12U 0.9800 . ?
C13D C18D 1.393(11) . ?
C13D C14D 1.394(11) . ?
C14D C15D 1.383(12) . ?
C15D C16D 1.390(11) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.379(11) . ?
C16D C19D 1.548(11) . ?
C17D C18D 1.408(11) . ?
C17D H17D 0.9500 . ?
C18D C23D 1.447(12) . ?
C19D C22D 1.512(13) . ?
C19D C21D 1.513(12) . ?
C19D C20D 1.516(13) . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21J 0.9800 . ?
C21D H21K 0.9800 . ?
C21D H21L 0.9800 . ?
C22D H22J 0.9800 . ?
C22D H22K 0.9800 . ?
C22D H22L 0.9800 . ?
C24D C29D 1.379(12) . ?
C24D C25D 1.396(12) . ?
C25D C26D 1.404(14) . ?
C25D H25D 0.9500 . ?
C26D C27D 1.384(15) . ?
C26D H26D 0.9500 . ?
C27D C28D 1.367(15) . ?
C27D H27D 0.9500 . ?
C28D C29D 1.388(12) . ?
C28D H28D 0.9500 . ?
C30D C31D 1.507(17) . ?
C30D H30I 0.9900 . ?
C30D H30J 0.9900 . ?
C31D C32D 1.499(16) . ?
C31D H31I 0.9900 . ?
C31D H31J 0.9900 . ?
C32D C33D 1.491(17) . ?
C32D H32I 0.9900 . ?
C32D H32J 0.9900 . ?
C33D C34D 1.568(19) . ?
C33D H33I 0.9900 . ?
C33D H33J 0.9900 . ?
C34D H34M 0.9800 . ?
C34D H34N 0.9800 . ?
C34D H34O 0.9800 . ?
C30H C31H 1.50(3) . ?
C30H H30K 0.9900 . ?
C30H H30L 0.9900 . ?
C31H C32H 1.49(2) . ?
C31H H31K 0.9900 . ?
C31H H31L 0.9900 . ?
C32H C33H 1.47(2) . ?
C32H H32K 0.9900 . ?
C32H H32L 0.9900 . ?
C33H C34H 1.52(2) . ?
C33H H33K 0.9900 . ?
C33H H33L 0.9900 . ?
C34H H34P 0.9800 . ?
C34H H34Q 0.9800 . ?
C34H H34R 0.9800 . ?
S1 O1S 1.498(7) . ?
S1 C11S 1.771(10) . ?
S1 C12S 1.780(11) . ?
C11S H11O 0.9800 . ?
C11S H11P 0.9800 . ?
C11S H11Q 0.9800 . ?
C12S H12V 0.9800 . ?
C12S H12W 0.9800 . ?
C12S H12X 0.9800 . ?
S2A O2S 1.478(11) . ?
S2A C22S 1.778(17) . ?
S2A C21S 1.784(16) . ?
C21S H21M 0.9800 . ?
C21S H21N 0.9800 . ?
C21S H21O 0.9800 . ?
C22S H22M 0.9800 . ?
C22S H22N 0.9800 . ?
C22S H22O 0.9800 . ?
S2B O3S 1.48(2) . ?
S2B C24S 1.76(2) . ?
S2B C23S 1.80(2) . ?
C23S H23A 0.9800 . ?
C23S H23B 0.9800 . ?
C23S H23C 0.9800 . ?
C24S H24A 0.9800 . ?
C24S H24B 0.9800 . ?
C24S H24C 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
Cl12 Hg1 Cl11 108.3(6) . . ?
Cl12 Hg1 Cl14 111.8(2) . . ?
Cl11 Hg1 Cl14 103.6(5) . . ?
Cl12 Hg1 Cl13 105.1(3) . . ?
Cl11 Hg1 Cl13 122.1(7) . . ?
Cl14 Hg1 Cl13 105.95(7) . . ?
Cl14 Hg1 I12 105.6(2) . . ?
Cl13 Hg1 I12 111.1(3) . . ?
Cl14 Hg1 I11 107.49(6) . . ?
Cl13 Hg1 I11 109.67(6) . . ?
I12 Hg1 I11 116.3(3) . . ?
Cl22 Hg2 Cl23 110.6(6) . . ?
Cl22 Hg2 Cl24 110.4(7) . . ?
Cl23 Hg2 Cl24 99.71(19) . . ?
Cl24 Hg2 I22 111.68(7) . . ?
Cl24 Hg2 I23 107.19(6) . . ?
I22 Hg2 I23 110.02(6) . . ?
Cl22 Hg2 I21 115.6(5) . . ?
Cl23 Hg2 I21 111.3(2) . . ?
Cl24 Hg2 I21 108.11(5) . . ?
I22 Hg2 I21 110.33(3) . . ?
I23 Hg2 I21 109.42(6) . . ?
C13A Te1 N1A 75.2(3) . . ?
C13A Te1 N2A 75.3(3) . . ?
N1A Te1 N2A 150.4(2) . . ?
C1A N1A C2A 107.8(7) . . ?
C1A N1A Te1 114.0(5) . . ?
C2A N1A Te1 138.2(5) . . ?
N1A C1A N3A 110.4(7) . . ?
N1A C1A C14A 117.8(7) . . ?
N3A C1A C14A 131.7(7) . . ?
C23A N2A C24A 108.2(6) . . ?
C23A N2A Te1 113.7(5) . . ?
C24A N2A Te1 137.7(5) . . ?
N1A C2A C3A 130.7(7) . . ?
N1A C2A C7A 107.7(7) . . ?
C3A C2A C7A 121.5(7) . . ?
C1A N3A C7A 108.1(7) . . ?
C1A N3A C8A 131.3(7) . . ?
C7A N3A C8A 120.5(7) . . ?
C4A C3A C2A 114.7(8) . . ?
C4A C3A H3AA 122.6 . . ?
C2A C3A H3AA 122.6 . . ?
C23A N4A C29A 106.6(6) . . ?
C23A N4A C30A 129.1(13) . . ?
C29A N4A C30A 123.0(10) . . ?
C23A N4A C30E 128.2(13) . . ?
C29A N4A C30E 124.9(11) . . ?
C3A C4A C5A 123.4(9) . . ?
C3A C4A H4AA 118.3 . . ?
C5A C4A H4AA 118.3 . . ?
C6A C5A C4A 120.6(9) . . ?
C6A C5A H5AA 119.7 . . ?
C4A C5A H5AA 119.7 . . ?
C7A C6A C5A 117.9(9) . . ?
C7A C6A H6AA 121.1 . . ?
C5A C6A H6AA 121.1 . . ?
C6A C7A N3A 132.3(8) . . ?
C6A C7A C2A 121.8(8) . . ?
N3A C7A C2A 105.9(7) . . ?
N3A C8A C9A 111.5(7) . . ?
N3A C8A H8AA 109.3 . . ?
C9A C8A H8AA 109.3 . . ?
N3A C8A H8AB 109.3 . . ?
C9A C8A H8AB 109.3 . . ?
H8AA C8A H8AB 108.0 . . ?
C10A C9A C8A 115.2(7) . . ?
C10A C9A H9AA 108.5 . . ?
C8A C9A H9AA 108.5 . . ?
C10A C9A H9AB 108.5 . . ?
C8A C9A H9AB 108.5 . . ?
H9AA C9A H9AB 107.5 . . ?
C9A C10A C11A 113.2(8) . . ?
C9A C10A H10A 108.9 . . ?
C11A C10A H10A 108.9 . . ?
C9A C10A H10B 108.9 . . ?
C11A C10A H10B 108.9 . . ?
H10A C10A H10B 107.8 . . ?
C12A C11A C10A 113.0(10) . . ?
C12A C11A H11A 109.0 . . ?
C10A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C10A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C14A C13A C18A 119.8(7) . . ?
C14A C13A Te1 120.4(5) . . ?
C18A C13A Te1 119.8(5) . . ?
C15A C14A C13A 119.0(7) . . ?
C15A C14A C1A 128.4(7) . . ?
C13A C14A C1A 112.6(7) . . ?
C14A C15A C16A 122.2(7) . . ?
C14A C15A H15A 118.9 . . ?
C16A C15A H15A 118.9 . . ?
C17A C16A C15A 118.4(7) . . ?
C17A C16A C19A 121.4(8) . . ?
C15A C16A C19A 120.0(7) . . ?
C16A C17A C18A 122.4(7) . . ?
C16A C17A H17A 118.8 . . ?
C18A C17A H17A 118.8 . . ?
C17A C18A C13A 118.1(7) . . ?
C17A C18A C23A 128.9(7) . . ?
C13A C18A C23A 112.9(6) . . ?
C22A C19A C20A 109.1(9) . . ?
C22A C19A C21A 109.9(10) . . ?
C20A C19A C21A 107.3(9) . . ?
C22A C19A C16A 110.1(7) . . ?
C20A C19A C16A 111.8(7) . . ?
C21A C19A C16A 108.6(7) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N2A C23A N4A 111.2(6) . . ?
N2A C23A C18A 118.2(6) . . ?
N4A C23A C18A 130.6(7) . . ?
N2A C24A C25A 131.5(7) . . ?
N2A C24A C29A 107.7(6) . . ?
C25A C24A C29A 120.7(7) . . ?
C24A C25A C26A 116.9(8) . . ?
C24A C25A H25A 121.5 . . ?
C26A C25A H25A 121.5 . . ?
C25A C26A C27A 121.4(7) . . ?
C25A C26A H26A 119.3 . . ?
C27A C26A H26A 119.3 . . ?
C28A C27A C26A 122.3(8) . . ?
C28A C27A H27A 118.9 . . ?
C26A C27A H27A 118.9 . . ?
C27A C28A C29A 116.8(8) . . ?
C27A C28A H28A 121.6 . . ?
C29A C28A H28A 121.6 . . ?
C28A C29A N4A 131.8(7) . . ?
C28A C29A C24A 121.9(7) . . ?
N4A C29A C24A 106.2(6) . . ?
N4A C30A C31A 112(4) . . ?
N4A C30A H30A 109.3 . . ?
C31A C30A H30A 109.3 . . ?
N4A C30A H30B 109.3 . . ?
C31A C30A H30B 109.3 . . ?
H30A C30A H30B 108.0 . . ?
C32A C31A C30A 110(2) . . ?
C32A C31A H31A 109.7 . . ?
C30A C31A H31A 109.7 . . ?
C32A C31A H31B 109.7 . . ?
C30A C31A H31B 109.7 . . ?
H31A C31A H31B 108.2 . . ?
C33A C32A C31A 113(2) . . ?
C33A C32A H32A 108.9 . . ?
C31A C32A H32A 108.9 . . ?
C33A C32A H32B 108.9 . . ?
C31A C32A H32B 108.9 . . ?
H32A C32A H32B 107.7 . . ?
C32A C33A C34A 111(2) . . ?
C32A C33A H33A 109.5 . . ?
C34A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C34A C33A H33B 109.5 . . ?
H33A C33A H33B 108.1 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N4A C30E C31E 115(4) . . ?
N4A C30E H30C 108.5 . . ?
C31E C30E H30C 108.5 . . ?
N4A C30E H30D 108.5 . . ?
C31E C30E H30D 108.5 . . ?
H30C C30E H30D 107.5 . . ?
C32E C31E C30E 110(2) . . ?
C32E C31E H31C 109.7 . . ?
C30E C31E H31C 109.7 . . ?
C32E C31E H31D 109.7 . . ?
C30E C31E H31D 109.7 . . ?
H31C C31E H31D 108.2 . . ?
C31E C32E C33E 111(2) . . ?
C31E C32E H32C 109.5 . . ?
C33E C32E H32C 109.5 . . ?
C31E C32E H32D 109.5 . . ?
C33E C32E H32D 109.5 . . ?
H32C C32E H32D 108.1 . . ?
C32E C33E C34E 109(2) . . ?
C32E C33E H33C 109.9 . . ?
C34E C33E H33C 109.9 . . ?
C32E C33E H33D 109.9 . . ?
C34E C33E H33D 109.9 . . ?
H33C C33E H33D 108.3 . . ?
C33E C34E H34D 109.5 . . ?
C33E C34E H34E 109.5 . . ?
H34D C34E H34E 109.5 . . ?
C33E C34E H34F 109.5 . . ?
H34D C34E H34F 109.5 . . ?
H34E C34E H34F 109.5 . . ?
C13B Te2 N2B 75.1(3) . . ?
C13B Te2 N1B 75.2(3) . . ?
N2B Te2 N1B 150.3(2) . . ?
C1B N1B C2B 107.8(7) . . ?
C1B N1B Te2 114.7(5) . . ?
C2B N1B Te2 137.4(6) . . ?
C23B N2B C24B 107.0(6) . . ?
C23B N2B Te2 114.4(5) . . ?
C24B N2B Te2 138.6(5) . . ?
C1B N3B C8F 131.9(18) . . ?
C1B N3B C7B 107.8(7) . . ?
C8F N3B C7B 119.6(15) . . ?
C1B N3B C8B 126.3(9) . . ?
C7B N3B C8B 125.7(8) . . ?
C23B N4B C29B 106.6(6) . . ?
C23B N4B C30B 128.7(7) . . ?
C29B N4B C30B 124.7(6) . . ?
N1B C1B N3B 110.2(7) . . ?
N1B C1B C14B 116.9(7) . . ?
N3B C1B C14B 132.8(8) . . ?
N1B C2B C7B 108.0(7) . . ?
N1B C2B C3B 130.1(8) . . ?
C7B C2B C3B 121.7(8) . . ?
C4B C3B C2B 116.4(9) . . ?
C4B C3B H3BA 121.8 . . ?
C2B C3B H3BA 121.8 . . ?
C3B C4B C5B 121.6(9) . . ?
C3B C4B H4BA 119.2 . . ?
C5B C4B H4BA 119.2 . . ?
C6B C5B C4B 122.3(8) . . ?
C6B C5B H5BA 118.8 . . ?
C4B C5B H5BA 118.8 . . ?
C5B C6B C7B 116.1(9) . . ?
C5B C6B H6BA 122.0 . . ?
C7B C6B H6BA 122.0 . . ?
C2B C7B N3B 106.1(7) . . ?
C2B C7B C6B 121.8(9) . . ?
N3B C7B C6B 132.1(8) . . ?
C9B C8B N3B 113.0(18) . . ?
C9B C8B H8BA 109.0 . . ?
N3B C8B H8BA 109.0 . . ?
C9B C8B H8BB 109.0 . . ?
N3B C8B H8BB 109.0 . . ?
H8BA C8B H8BB 107.8 . . ?
C10B C9B C8B 110.1(13) . . ?
C10B C9B H9BA 109.6 . . ?
C8B C9B H9BA 109.6 . . ?
C10B C9B H9BB 109.6 . . ?
C8B C9B H9BB 109.6 . . ?
H9BA C9B H9BB 108.1 . . ?
C11B C10B C9B 115.8(14) . . ?
C11B C10B H10C 108.3 . . ?
C9B C10B H10C 108.3 . . ?
C11B C10B H10D 108.3 . . ?
C9B C10B H10D 108.3 . . ?
H10C C10B H10D 107.4 . . ?
C10B C11B C12B 110.7(15) . . ?
C10B C11B H11C 109.5 . . ?
C12B C11B H11C 109.5 . . ?
C10B C11B H11D 109.5 . . ?
C12B C11B H11D 109.5 . . ?
H11C C11B H11D 108.1 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
N3B C8F C9F 117(5) . . ?
N3B C8F H8FA 108.1 . . ?
C9F C8F H8FA 108.1 . . ?
N3B C8F H8FB 108.1 . . ?
C9F C8F H8FB 108.1 . . ?
H8FA C8F H8FB 107.3 . . ?
C10F C9F C8F 111(3) . . ?
C10F C9F H9FA 109.3 . . ?
C8F C9F H9FA 109.3 . . ?
C10F C9F H9FB 109.3 . . ?
C8F C9F H9FB 109.3 . . ?
H9FA C9F H9FB 108.0 . . ?
C9F C10F C11F 114(2) . . ?
C9F C10F H10E 108.8 . . ?
C11F C10F H10E 108.8 . . ?
C9F C10F H10F 108.8 . . ?
C11F C10F H10F 108.8 . . ?
H10E C10F H10F 107.7 . . ?
C10F C11F C12F 111(2) . . ?
C10F C11F H11E 109.4 . . ?
C12F C11F H11E 109.4 . . ?
C10F C11F H11F 109.4 . . ?
C12F C11F H11F 109.4 . . ?
H11E C11F H11F 108.0 . . ?
C11F C12F H12G 109.5 . . ?
C11F C12F H12H 109.5 . . ?
H12G C12F H12H 109.5 . . ?
C11F C12F H12I 109.5 . . ?
H12G C12F H12I 109.5 . . ?
H12H C12F H12I 109.5 . . ?
C18B C13B C14B 120.6(7) . . ?
C18B C13B Te2 119.8(5) . . ?
C14B C13B Te2 119.6(6) . . ?
C15B C14B C13B 119.2(7) . . ?
C15B C14B C1B 127.2(7) . . ?
C13B C14B C1B 113.6(7) . . ?
C14B C15B C16B 120.9(7) . . ?
C14B C15B H15B 119.5 . . ?
C16B C15B H15B 119.5 . . ?
C17B C16B C15B 118.7(7) . . ?
C17B C16B C19B 120.5(8) . . ?
C15B C16B C19B 120.8(8) . . ?
C16B C17B C18B 121.4(8) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C13B C18B C17B 119.1(7) . . ?
C13B C18B C23B 113.9(7) . . ?
C17B C18B C23B 127.0(7) . . ?
C16B C19B C22B 111.7(8) . . ?
C16B C19B C20B 112.7(9) . . ?
C22B C19B C20B 108.8(9) . . ?
C16B C19B C21B 107.6(7) . . ?
C22B C19B C21B 109.0(9) . . ?
C20B C19B C21B 106.9(9) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N2B C23B N4B 110.9(7) . . ?
N2B C23B C18B 116.7(7) . . ?
N4B C23B C18B 132.3(7) . . ?
N2B C24B C29B 107.7(7) . . ?
N2B C24B C25B 130.8(7) . . ?
C29B C24B C25B 121.5(7) . . ?
C26B C25B C24B 117.2(8) . . ?
C26B C25B H25B 121.4 . . ?
C24B C25B H25B 121.4 . . ?
C25B C26B C27B 121.4(8) . . ?
C25B C26B H26B 119.3 . . ?
C27B C26B H26B 119.3 . . ?
C28B C27B C26B 121.9(8) . . ?
C28B C27B H27B 119.1 . . ?
C26B C27B H27B 119.1 . . ?
C27B C28B C29B 116.3(8) . . ?
C27B C28B H28B 121.9 . . ?
C29B C28B H28B 121.9 . . ?
N4B C29B C24B 107.7(7) . . ?
N4B C29B C28B 130.5(7) . . ?
C24B C29B C28B 121.8(8) . . ?
N4B C30B C31B 115.5(7) . . ?
N4B C30B H30E 108.4 . . ?
C31B C30B H30E 108.4 . . ?
N4B C30B H30F 108.4 . . ?
C31B C30B H30F 108.4 . . ?
H30E C30B H30F 107.5 . . ?
C32B C31B C30B 115.1(8) . . ?
C32B C31B H31E 108.5 . . ?
C30B C31B H31E 108.5 . . ?
C32B C31B H31F 108.5 . . ?
C30B C31B H31F 108.5 . . ?
H31E C31B H31F 107.5 . . ?
C31B C32B C33B 112.7(8) . . ?
C31B C32B H32E 109.1 . . ?
C33B C32B H32E 109.1 . . ?
C31B C32B H32F 109.1 . . ?
C33B C32B H32F 109.1 . . ?
H32E C32B H32F 107.8 . . ?
C34B C33B C32B 111.7(9) . . ?
C34B C33B H33E 109.3 . . ?
C32B C33B H33E 109.3 . . ?
C34B C33B H33F 109.3 . . ?
C32B C33B H33F 109.3 . . ?
H33E C33B H33F 107.9 . . ?
C33B C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C33B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
C13C Te3 N2C 75.2(3) . . ?
C13C Te3 N1C 74.8(3) . . ?
N2C Te3 N1C 149.9(2) . . ?
C1C N1C C2C 107.9(7) . . ?
C1C N1C Te3 114.7(5) . . ?
C2C N1C Te3 136.6(6) . . ?
C23C N2C C24C 108.8(7) . . ?
C23C N2C Te3 114.6(5) . . ?
C24C N2C Te3 136.6(5) . . ?
C1C N3C C8G 135.7(16) . . ?
C1C N3C C7C 106.0(7) . . ?
C8G N3C C7C 115.9(16) . . ?
C1C N3C C8C 125.9(8) . . ?
C7C N3C C8C 127.7(8) . . ?
C23C N4C C29C 107.6(7) . . ?
C23C N4C C30C 128.8(7) . . ?
C29C N4C C30C 123.5(7) . . ?
N1C C1C N3C 111.4(7) . . ?
N1C C1C C14C 116.9(7) . . ?
N3C C1C C14C 131.6(8) . . ?
C3C C2C N1C 130.5(8) . . ?
C3C C2C C7C 121.8(8) . . ?
N1C C2C C7C 107.7(8) . . ?
C4C C3C C2C 116.2(9) . . ?
C4C C3C H3CA 121.9 . . ?
C2C C3C H3CA 121.9 . . ?
C3C C4C C5C 121.8(11) . . ?
C3C C4C H4CA 119.1 . . ?
C5C C4C H4CA 119.1 . . ?
C6C C5C C4C 121.5(10) . . ?
C6C C5C H5CA 119.2 . . ?
C4C C5C H5CA 119.2 . . ?
C5C C6C C7C 118.8(10) . . ?
C5C C6C H6CA 120.6 . . ?
C7C C6C H6CA 120.6 . . ?
C6C C7C C2C 119.9(9) . . ?
C6C C7C N3C 133.1(9) . . ?
C2C C7C N3C 107.0(7) . . ?
N3C C8C C9C 114.1(14) . . ?
N3C C8C H8CA 108.7 . . ?
C9C C8C H8CA 108.7 . . ?
N3C C8C H8CB 108.7 . . ?
C9C C8C H8CB 108.7 . . ?
H8CA C8C H8CB 107.6 . . ?
C10C C9C C8C 115.8(12) . . ?
C10C C9C H9CA 108.3 . . ?
C8C C9C H9CA 108.3 . . ?
C10C C9C H9CB 108.3 . . ?
C8C C9C H9CB 108.3 . . ?
H9CA C9C H9CB 107.4 . . ?
C9C C10C C11C 115.4(11) . . ?
C9C C10C H10G 108.4 . . ?
C11C C10C H10G 108.4 . . ?
C9C C10C H10H 108.4 . . ?
C11C C10C H10H 108.4 . . ?
H10G C10C H10H 107.5 . . ?
C10C C11C C12C 112.5(13) . . ?
C10C C11C H11G 109.1 . . ?
C12C C11C H11G 109.1 . . ?
C10C C11C H11H 109.1 . . ?
C12C C11C H11H 109.1 . . ?
H11G C11C H11H 107.8 . . ?
C11C C12C H12J 109.5 . . ?
C11C C12C H12K 109.5 . . ?
H12J C12C H12K 109.5 . . ?
C11C C12C H12L 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
N3C C8G C9G 112(3) . . ?
N3C C8G H8GA 109.3 . . ?
C9G C8G H8GA 109.3 . . ?
N3C C8G H8GB 109.3 . . ?
C9G C8G H8GB 109.3 . . ?
H8GA C8G H8GB 107.9 . . ?
C10G C9G C8G 117(2) . . ?
C10G C9G H9GA 108.1 . . ?
C8G C9G H9GA 108.1 . . ?
C10G C9G H9GB 108.1 . . ?
C8G C9G H9GB 108.1 . . ?
H9GA C9G H9GB 107.3 . . ?
C9G C10G C11G 122.7(18) . . ?
C9G C10G H10I 106.6 . . ?
C11G C10G H10I 106.6 . . ?
C9G C10G H10J 106.6 . . ?
C11G C10G H10J 106.6 . . ?
H10I C10G H10J 106.6 . . ?
C10G C11G C12G 114(2) . . ?
C10G C11G H11I 108.8 . . ?
C12G C11G H11I 108.8 . . ?
C10G C11G H11J 108.8 . . ?
C12G C11G H11J 108.8 . . ?
H11I C11G H11J 107.7 . . ?
C11G C12G H12M 109.5 . . ?
C11G C12G H12N 109.5 . . ?
H12M C12G H12N 109.5 . . ?
C11G C12G H12O 109.5 . . ?
H12M C12G H12O 109.5 . . ?
H12N C12G H12O 109.5 . . ?
C14C C13C C18C 120.6(8) . . ?
C14C C13C Te3 120.1(6) . . ?
C18C C13C Te3 119.1(6) . . ?
C13C C14C C15C 118.9(8) . . ?
C13C C14C C1C 113.0(7) . . ?
C15C C14C C1C 128.1(8) . . ?
C16C C15C C14C 121.0(8) . . ?
C16C C15C H15C 119.5 . . ?
C14C C15C H15C 119.5 . . ?
C17C C16C C15C 119.5(8) . . ?
C17C C16C C19C 123.2(8) . . ?
C15C C16C C19C 117.4(8) . . ?
C16C C17C C18C 121.8(8) . . ?
C16C C17C H17C 119.1 . . ?
C18C C17C H17C 119.1 . . ?
C13C C18C C17C 118.2(8) . . ?
C13C C18C C23C 113.3(7) . . ?
C17C C18C C23C 128.6(7) . . ?
C20C C19C C21C 112.8(11) . . ?
C20C C19C C16C 110.5(9) . . ?
C21C C19C C16C 109.7(8) . . ?
C20C C19C C22C 107.3(9) . . ?
C21C C19C C22C 105.5(10) . . ?
C16C C19C C22C 110.9(8) . . ?
C19C C20C H20G 109.5 . . ?
C19C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C19C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C19C C21C H21G 109.5 . . ?
C19C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C19C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C19C C22C H22G 109.5 . . ?
C19C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C19C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N2C C23C N4C 110.0(7) . . ?
N2C C23C C18C 117.8(7) . . ?
N4C C23C C18C 132.2(7) . . ?
C25C C24C N2C 130.8(8) . . ?
C25C C24C C29C 122.4(8) . . ?
N2C C24C C29C 106.8(7) . . ?
C26C C25C C24C 116.0(8) . . ?
C26C C25C H25C 122.0 . . ?
C24C C25C H25C 122.0 . . ?
C25C C26C C27C 122.3(8) . . ?
C25C C26C H26C 118.8 . . ?
C27C C26C H26C 118.8 . . ?
C28C C27C C26C 122.0(8) . . ?
C28C C27C H27C 119.0 . . ?
C26C C27C H27C 119.0 . . ?
C29C C28C C27C 115.1(8) . . ?
C29C C28C H28C 122.4 . . ?
C27C C28C H28C 122.4 . . ?
C28C C29C N4C 131.0(8) . . ?
C28C C29C C24C 122.1(8) . . ?
N4C C29C C24C 106.8(7) . . ?
N4C C30C C31C 112.4(6) . . ?
N4C C30C H30G 109.1 . . ?
C31C C30C H30G 109.1 . . ?
N4C C30C H30H 109.1 . . ?
C31C C30C H30H 109.1 . . ?
H30G C30C H30H 107.9 . . ?
C32C C31C C30C 112.4(8) . . ?
C32C C31C H31G 109.1 . . ?
C30C C31C H31G 109.1 . . ?
C32C C31C H31H 109.1 . . ?
C30C C31C H31H 109.1 . . ?
H31G C31C H31H 107.9 . . ?
C33C C32C C31C 115.9(10) . . ?
C33C C32C H32G 108.3 . . ?
C31C C32C H32G 108.3 . . ?
C33C C32C H32H 108.3 . . ?
C31C C32C H32H 108.3 . . ?
H32G C32C H32H 107.4 . . ?
C32C C33C C34C 115.3(11) . . ?
C32C C33C H33G 108.4 . . ?
C34C C33C H33G 108.4 . . ?
C32C C33C H33H 108.4 . . ?
C34C C33C H33H 108.4 . . ?
H33G C33C H33H 107.5 . . ?
C33C C34C H34J 109.5 . . ?
C33C C34C H34K 109.5 . . ?
H34J C34C H34K 109.5 . . ?
C33C C34C H34L 109.5 . . ?
H34J C34C H34L 109.5 . . ?
H34K C34C H34L 109.5 . . ?
C13D Te4 N2D 75.3(3) . . ?
C13D Te4 N1D 74.8(3) . . ?
N2D Te4 N1D 150.1(2) . . ?
C1D N1D C2D 107.3(8) . . ?
C1D N1D Te4 114.9(5) . . ?
C2D N1D Te4 137.6(6) . . ?
C23D N2D C24D 107.8(7) . . ?
C23D N2D Te4 114.1(5) . . ?
C24D N2D Te4 138.0(6) . . ?
C1D N3D C7D 107.0(8) . . ?
C1D N3D C8D 127.2(10) . . ?
C7D N3D C8D 123.6(10) . . ?
C1D N3D C8H 129.4(13) . . ?
C7D N3D C8H 123.6(13) . . ?
C23D N4D C29D 107.4(7) . . ?
C23D N4D C30D 127.3(10) . . ?
C29D N4D C30D 125.3(10) . . ?
C23D N4D C30H 130.6(16) . . ?
C29D N4D C30H 121.8(15) . . ?
N1D C1D N3D 111.2(8) . . ?
N1D C1D C14D 116.5(8) . . ?
N3D C1D C14D 132.3(8) . . ?
C7D C2D N1D 108.3(8) . . ?
C7D C2D C3D 121.9(8) . . ?
N1D C2D C3D 129.9(9) . . ?
C4D C3D C2D 115.6(10) . . ?
C4D C3D H3DA 122.2 . . ?
C2D C3D H3DA 122.2 . . ?
C3D C4D C5D 122.0(10) . . ?
C3D C4D H4DA 119.0 . . ?
C5D C4D H4DA 119.0 . . ?
C6D C5D C4D 121.6(10) . . ?
C6D C5D H5DA 119.2 . . ?
C4D C5D H5DA 119.2 . . ?
C7D C6D C5D 117.1(11) . . ?
C7D C6D H6DA 121.4 . . ?
C5D C6D H6DA 121.4 . . ?
C6D C7D C2D 121.8(10) . . ?
C6D C7D N3D 132.1(11) . . ?
C2D C7D N3D 106.1(8) . . ?
N3D C8D C9D 104.1(19) . . ?
N3D C8D H8DA 110.9 . . ?
C9D C8D H8DA 110.9 . . ?
N3D C8D H8DB 110.9 . . ?
C9D C8D H8DB 110.9 . . ?
H8DA C8D H8DB 108.9 . . ?
C8D C9D C10D 108.5(19) . . ?
C8D C9D H9DA 110.0 . . ?
C10D C9D H9DA 110.0 . . ?
C8D C9D H9DB 110.0 . . ?
C10D C9D H9DB 110.0 . . ?
H9DA C9D H9DB 108.4 . . ?
C11D C10D C9D 112.6(17) . . ?
C11D C10D H10K 109.1 . . ?
C9D C10D H10K 109.1 . . ?
C11D C10D H10L 109.1 . . ?
C9D C10D H10L 109.1 . . ?
H10K C10D H10L 107.8 . . ?
C10D C11D C12D 109(2) . . ?
C10D C11D H11K 109.8 . . ?
C12D C11D H11K 109.8 . . ?
C10D C11D H11L 109.8 . . ?
C12D C11D H11L 109.8 . . ?
H11K C11D H11L 108.3 . . ?
C11D C12D H12P 109.5 . . ?
C11D C12D H12Q 109.5 . . ?
H12P C12D H12Q 109.5 . . ?
C11D C12D H12R 109.5 . . ?
H12P C12D H12R 109.5 . . ?
H12Q C12D H12R 109.5 . . ?
C9H C8H N3D 123(4) . . ?
C9H C8H H8HA 106.5 . . ?
N3D C8H H8HA 106.5 . . ?
C9H C8H H8HB 106.5 . . ?
N3D C8H H8HB 106.5 . . ?
H8HA C8H H8HB 106.5 . . ?
C8H C9H C10H 116(2) . . ?
C8H C9H H9HA 108.3 . . ?
C10H C9H H9HA 108.3 . . ?
C8H C9H H9HB 108.3 . . ?
C10H C9H H9HB 108.3 . . ?
H9HA C9H H9HB 107.4 . . ?
C9H C10H C11H 108(2) . . ?
C9H C10H H10M 110.1 . . ?
C11H C10H H10M 110.1 . . ?
C9H C10H H10N 110.1 . . ?
C11H C10H H10N 110.1 . . ?
H10M C10H H10N 108.4 . . ?
C12H C11H C10H 116(3) . . ?
C12H C11H H11M 108.2 . . ?
C10H C11H H11M 108.2 . . ?
C12H C11H H11N 108.2 . . ?
C10H C11H H11N 108.2 . . ?
H11M C11H H11N 107.3 . . ?
C11H C12H H12S 109.5 . . ?
C11H C12H H12T 109.5 . . ?
H12S C12H H12T 109.5 . . ?
C11H C12H H12U 109.5 . . ?
H12S C12H H12U 109.5 . . ?
H12T C12H H12U 109.5 . . ?
C18D C13D C14D 120.3(7) . . ?
C18D C13D Te4 120.1(6) . . ?
C14D C13D Te4 119.6(6) . . ?
C15D C14D C13D 119.1(8) . . ?
C15D C14D C1D 127.0(8) . . ?
C13D C14D C1D 113.9(7) . . ?
C14D C15D C16D 121.8(8) . . ?
C14D C15D H15D 119.1 . . ?
C16D C15D H15D 119.1 . . ?
C17D C16D C15D 118.8(7) . . ?
C17D C16D C19D 122.2(7) . . ?
C15D C16D C19D 118.9(8) . . ?
C16D C17D C18D 120.7(7) . . ?
C16D C17D H17D 119.6 . . ?
C18D C17D H17D 119.6 . . ?
C13D C18D C17D 119.2(7) . . ?
C13D C18D C23D 112.8(7) . . ?
C17D C18D C23D 127.9(7) . . ?
C22D C19D C21D 108.1(8) . . ?
C22D C19D C20D 107.0(8) . . ?
C21D C19D C20D 111.8(8) . . ?
C22D C19D C16D 111.6(7) . . ?
C21D C19D C16D 108.4(7) . . ?
C20D C19D C16D 109.9(7) . . ?
C19D C20D H20J 109.5 . . ?
C19D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C19D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C19D C21D H21J 109.5 . . ?
C19D C21D H21K 109.5 . . ?
H21J C21D H21K 109.5 . . ?
C19D C21D H21L 109.5 . . ?
H21J C21D H21L 109.5 . . ?
H21K C21D H21L 109.5 . . ?
C19D C22D H22J 109.5 . . ?
C19D C22D H22K 109.5 . . ?
H22J C22D H22K 109.5 . . ?
C19D C22D H22L 109.5 . . ?
H22J C22D H22L 109.5 . . ?
H22K C22D H22L 109.5 . . ?
N2D C23D N4D 109.9(7) . . ?
N2D C23D C18D 117.6(7) . . ?
N4D C23D C18D 132.5(8) . . ?
N2D C24D C29D 109.0(7) . . ?
N2D C24D C25D 129.8(8) . . ?
C29D C24D C25D 121.2(8) . . ?
C24D C25D C26D 116.5(9) . . ?
C24D C25D H25D 121.7 . . ?
C26D C25D H25D 121.7 . . ?
C27D C26D C25D 120.9(9) . . ?
C27D C26D H26D 119.5 . . ?
C25D C26D H26D 119.5 . . ?
C28D C27D C26D 122.4(9) . . ?
C28D C27D H27D 118.8 . . ?
C26D C27D H27D 118.8 . . ?
C27D C28D C29D 116.9(10) . . ?
C27D C28D H28D 121.6 . . ?
C29D C28D H28D 121.6 . . ?
C24D C29D C28D 122.0(8) . . ?
C24D C29D N4D 106.0(7) . . ?
C28D C29D N4D 132.0(9) . . ?
N4D C30D C31D 114(2) . . ?
N4D C30D H30I 108.8 . . ?
C31D C30D H30I 108.8 . . ?
N4D C30D H30J 108.8 . . ?
C31D C30D H30J 108.8 . . ?
H30I C30D H30J 107.7 . . ?
C32D C31D C30D 113.2(15) . . ?
C32D C31D H31I 108.9 . . ?
C30D C31D H31I 108.9 . . ?
C32D C31D H31J 108.9 . . ?
C30D C31D H31J 108.9 . . ?
H31I C31D H31J 107.8 . . ?
C33D C32D C31D 115.0(13) . . ?
C33D C32D H32I 108.5 . . ?
C31D C32D H32I 108.5 . . ?
C33D C32D H32J 108.5 . . ?
C31D C32D H32J 108.5 . . ?
H32I C32D H32J 107.5 . . ?
C32D C33D C34D 106.5(14) . . ?
C32D C33D H33I 110.4 . . ?
C34D C33D H33I 110.4 . . ?
C32D C33D H33J 110.4 . . ?
C34D C33D H33J 110.4 . . ?
H33I C33D H33J 108.6 . . ?
C33D C34D H34M 109.5 . . ?
C33D C34D H34N 109.5 . . ?
H34M C34D H34N 109.5 . . ?
C33D C34D H34O 109.5 . . ?
H34M C34D H34O 109.5 . . ?
H34N C34D H34O 109.5 . . ?
C31H C30H N4D 108(4) . . ?
C31H C30H H30K 110.1 . . ?
N4D C30H H30K 110.1 . . ?
C31H C30H H30L 110.1 . . ?
N4D C30H H30L 110.1 . . ?
H30K C30H H30L 108.4 . . ?
C32H C31H C30H 114(2) . . ?
C32H C31H H31K 108.9 . . ?
C30H C31H H31K 108.9 . . ?
C32H C31H H31L 108.9 . . ?
C30H C31H H31L 108.9 . . ?
H31K C31H H31L 107.7 . . ?
C33H C32H C31H 114(2) . . ?
C33H C32H H32K 108.7 . . ?
C31H C32H H32K 108.7 . . ?
C33H C32H H32L 108.7 . . ?
C31H C32H H32L 108.7 . . ?
H32K C32H H32L 107.6 . . ?
C32H C33H C34H 114(2) . . ?
C32H C33H H33K 108.8 . . ?
C34H C33H H33K 108.8 . . ?
C32H C33H H33L 108.8 . . ?
C34H C33H H33L 108.8 . . ?
H33K C33H H33L 107.7 . . ?
C33H C34H H34P 109.5 . . ?
C33H C34H H34Q 109.5 . . ?
H34P C34H H34Q 109.5 . . ?
C33H C34H H34R 109.5 . . ?
H34P C34H H34R 109.5 . . ?
H34Q C34H H34R 109.5 . . ?
O1S S1 C11S 107.3(5) . . ?
O1S S1 C12S 106.8(5) . . ?
C11S S1 C12S 98.1(6) . . ?
S1 C11S H11O 109.5 . . ?
S1 C11S H11P 109.5 . . ?
H11O C11S H11P 109.5 . . ?
S1 C11S H11Q 109.5 . . ?
H11O C11S H11Q 109.5 . . ?
H11P C11S H11Q 109.5 . . ?
S1 C12S H12V 109.5 . . ?
S1 C12S H12W 109.5 . . ?
H12V C12S H12W 109.5 . . ?
S1 C12S H12X 109.5 . . ?
H12V C12S H12X 109.5 . . ?
H12W C12S H12X 109.5 . . ?
O2S S2A C22S 109.5(11) . . ?
O2S S2A C21S 103.6(9) . . ?
C22S S2A C21S 92.4(11) . . ?
S2A C21S H21M 109.5 . . ?
S2A C21S H21N 109.5 . . ?
H21M C21S H21N 109.5 . . ?
S2A C21S H21O 109.5 . . ?
H21M C21S H21O 109.5 . . ?
H21N C21S H21O 109.5 . . ?
S2A C22S H22M 109.5 . . ?
S2A C22S H22N 109.5 . . ?
H22M C22S H22N 109.5 . . ?
S2A C22S H22O 109.5 . . ?
H22M C22S H22O 109.5 . . ?
H22N C22S H22O 109.5 . . ?
O3S S2B C24S 114(2) . . ?
O3S S2B C23S 102(3) . . ?
C24S S2B C23S 90(2) . . ?
S2B C23S H23A 109.5 . . ?
S2B C23S H23B 109.5 . . ?
H23A C23S H23B 109.5 . . ?
S2B C23S H23C 109.5 . . ?
H23A C23S H23C 109.5 . . ?
H23B C23S H23C 109.5 . . ?
S2B C24S H24A 109.5 . . ?
S2B C24S H24B 109.5 . . ?
H24A C24S H24B 109.5 . . ?
S2B C24S H24C 109.5 . . ?
H24A C24S H24C 109.5 . . ?
H24B C24S H24C 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
C2A N1A C1A N3A 0.1(9) . . . . ?
Te1 N1A C1A N3A -178.4(5) . . . . ?
C2A N1A C1A C14A 176.3(7) . . . . ?
Te1 N1A C1A C14A -2.2(9) . . . . ?
C1A N1A C2A C3A -178.4(9) . . . . ?
Te1 N1A C2A C3A -0.5(14) . . . . ?
C1A N1A C2A C7A -1.7(9) . . . . ?
Te1 N1A C2A C7A 176.2(6) . . . . ?
N1A C1A N3A C7A 1.7(9) . . . . ?
C14A C1A N3A C7A -173.9(8) . . . . ?
N1A C1A N3A C8A -176.3(7) . . . . ?
C14A C1A N3A C8A 8.2(14) . . . . ?
N1A C2A C3A C4A 178.2(9) . . . . ?
C7A C2A C3A C4A 2.0(12) . . . . ?
C2A C3A C4A C5A -2.1(14) . . . . ?
C3A C4A C5A C6A 1.5(17) . . . . ?
C4A C5A C6A C7A -0.6(15) . . . . ?
C5A C6A C7A N3A 179.2(9) . . . . ?
C5A C6A C7A C2A 0.5(14) . . . . ?
C1A N3A C7A C6A 178.5(9) . . . . ?
C8A N3A C7A C6A -3.3(14) . . . . ?
C1A N3A C7A C2A -2.7(9) . . . . ?
C8A N3A C7A C2A 175.6(7) . . . . ?
N1A C2A C7A C6A -178.3(8) . . . . ?
C3A C2A C7A C6A -1.3(13) . . . . ?
N1A C2A C7A N3A 2.7(9) . . . . ?
C3A C2A C7A N3A 179.7(7) . . . . ?
C1A N3A C8A C9A 95.0(10) . . . . ?
C7A N3A C8A C9A -82.8(9) . . . . ?
N3A C8A C9A C10A -71.8(10) . . . . ?
C8A C9A C10A C11A 172.8(9) . . . . ?
C9A C10A C11A C12A 178.2(12) . . . . ?
C18A C13A C14A C15A -0.4(11) . . . . ?
Te1 C13A C14A C15A 179.7(6) . . . . ?
C18A C13A C14A C1A -177.5(7) . . . . ?
Te1 C13A C14A C1A 2.7(9) . . . . ?
N1A C1A C14A C15A -176.8(8) . . . . ?
N3A C1A C14A C15A -1.5(14) . . . . ?
N1A C1A C14A C13A -0.1(10) . . . . ?
N3A C1A C14A C13A 175.2(8) . . . . ?
C13A C14A C15A C16A 0.0(12) . . . . ?
C1A C14A C15A C16A 176.5(8) . . . . ?
C14A C15A C16A C17A -0.8(12) . . . . ?
C14A C15A C16A C19A -176.1(7) . . . . ?
C15A C16A C17A C18A 2.0(12) . . . . ?
C19A C16A C17A C18A 177.3(8) . . . . ?
C16A C17A C18A C13A -2.4(12) . . . . ?
C16A C17A C18A C23A 179.5(8) . . . . ?
C14A C13A C18A C17A 1.6(11) . . . . ?
Te1 C13A C18A C17A -178.5(5) . . . . ?
C14A C13A C18A C23A 179.9(6) . . . . ?
Te1 C13A C18A C23A -0.2(9) . . . . ?
C17A C16A C19A C22A 33.6(12) . . . . ?
C15A C16A C19A C22A -151.3(9) . . . . ?
C17A C16A C19A C20A 155.0(9) . . . . ?
C15A C16A C19A C20A -29.8(12) . . . . ?
C17A C16A C19A C21A -86.8(11) . . . . ?
C15A C16A C19A C21A 88.4(10) . . . . ?
C24A N2A C23A N4A 3.2(8) . . . . ?
Te1 N2A C23A N4A 176.7(5) . . . . ?
C24A N2A C23A C18A -177.1(6) . . . . ?
Te1 N2A C23A C18A -3.7(8) . . . . ?
C29A N4A C23A N2A -3.3(8) . . . . ?
C30A N4A C23A N2A -170(3) . . . . ?
C30E N4A C23A N2A -177(3) . . . . ?
C29A N4A C23A C18A 177.1(7) . . . . ?
C30A N4A C23A C18A 10(3) . . . . ?
C30E N4A C23A C18A 3(3) . . . . ?
C17A C18A C23A N2A -179.2(8) . . . . ?
C13A C18A C23A N2A 2.7(10) . . . . ?
C17A C18A C23A N4A 0.3(14) . . . . ?
C13A C18A C23A N4A -177.8(7) . . . . ?
C23A N2A C24A C25A 174.6(8) . . . . ?
Te1 N2A C24A C25A 3.5(13) . . . . ?
C23A N2A C24A C29A -1.8(8) . . . . ?
Te1 N2A C24A C29A -172.9(6) . . . . ?
N2A C24A C25A C26A -175.8(8) . . . . ?
C29A C24A C25A C26A 0.2(11) . . . . ?
C24A C25A C26A C27A -1.2(11) . . . . ?
C25A C26A C27A C28A 1.2(13) . . . . ?
C26A C27A C28A C29A -0.2(12) . . . . ?
C27A C28A C29A N4A 176.4(8) . . . . ?
C27A C28A C29A C24A -0.7(11) . . . . ?
C23A N4A C29A C28A -175.5(8) . . . . ?
C30A N4A C29A C28A -8(3) . . . . ?
C30E N4A C29A C28A -1(3) . . . . ?
C23A N4A C29A C24A 2.0(8) . . . . ?
C30A N4A C29A C24A 170(3) . . . . ?
C30E N4A C29A C24A 176(3) . . . . ?
N2A C24A C29A C28A 177.6(7) . . . . ?
C25A C24A C29A C28A 0.8(11) . . . . ?
N2A C24A C29A N4A -0.2(8) . . . . ?
C25A C24A C29A N4A -177.0(7) . . . . ?
C23A N4A C30A C31A -91(3) . . . . ?
C29A N4A C30A C31A 104(2) . . . . ?
N4A C30A C31A C32A 168(3) . . . . ?
C30A C31A C32A C33A 164(3) . . . . ?
C31A C32A C33A C34A 73(4) . . . . ?
C23A N4A C30E C31E -78(4) . . . . ?
C29A N4A C30E C31E 109(3) . . . . ?
N4A C30E C31E C32E 177(4) . . . . ?
C30E C31E C32E C33E -164(3) . . . . ?
C31E C32E C33E C34E -74(4) . . . . ?
C2B N1B C1B N3B -1.0(9) . . . . ?
Te2 N1B C1B N3B -178.8(5) . . . . ?
C2B N1B C1B C14B 175.6(6) . . . . ?
Te2 N1B C1B C14B -2.2(8) . . . . ?
C8F N3B C1B N1B 171(3) . . . . ?
C7B N3B C1B N1B 0.8(9) . . . . ?
C8B N3B C1B N1B 175.9(13) . . . . ?
C8F N3B C1B C14B -5(4) . . . . ?
C7B N3B C1B C14B -175.0(8) . . . . ?
C8B N3B C1B C14B 0.1(18) . . . . ?
C1B N1B C2B C7B 0.8(9) . . . . ?
Te2 N1B C2B C7B 177.8(6) . . . . ?
C1B N1B C2B C3B -175.3(8) . . . . ?
Te2 N1B C2B C3B 1.7(14) . . . . ?
N1B C2B C3B C4B 176.6(8) . . . . ?
C7B C2B C3B C4B 1.0(12) . . . . ?
C2B C3B C4B C5B 0.7(12) . . . . ?
C3B C4B C5B C6B -0.9(13) . . . . ?
C4B C5B C6B C7B -0.5(12) . . . . ?
N1B C2B C7B N3B -0.2(9) . . . . ?
C3B C2B C7B N3B 176.2(7) . . . . ?
N1B C2B C7B C6B -179.0(7) . . . . ?
C3B C2B C7B C6B -2.5(12) . . . . ?
C1B N3B C7B C2B -0.3(9) . . . . ?
C8F N3B C7B C2B -172(3) . . . . ?
C8B N3B C7B C2B -175.5(13) . . . . ?
C1B N3B C7B C6B 178.2(8) . . . . ?
C8F N3B C7B C6B 7(3) . . . . ?
C8B N3B C7B C6B 3.1(18) . . . . ?
C5B C6B C7B C2B 2.1(12) . . . . ?
C5B C6B C7B N3B -176.2(8) . . . . ?
C1B N3B C8B C9B 74.3(18) . . . . ?
C7B N3B C8B C9B -111.5(12) . . . . ?
N3B C8B C9B C10B -168.3(13) . . . . ?
C8B C9B C10B C11B -66(2) . . . . ?
C9B C10B C11B C12B -172.2(17) . . . . ?
C1B N3B C8F C9F 90(5) . . . . ?
C7B N3B C8F C9F -100(3) . . . . ?
N3B C8F C9F C10F -173(3) . . . . ?
C8F C9F C10F C11F 162(4) . . . . ?
C9F C10F C11F C12F -180(4) . . . . ?
C18B C13B C14B C15B -2.3(11) . . . . ?
Te2 C13B C14B C15B 175.6(6) . . . . ?
C18B C13B C14B C1B 178.8(7) . . . . ?
Te2 C13B C14B C1B -3.3(9) . . . . ?
N1B C1B C14B C15B -175.3(7) . . . . ?
N3B C1B C14B C15B 0.4(14) . . . . ?
N1B C1B C14B C13B 3.5(10) . . . . ?
N3B C1B C14B C13B 179.2(8) . . . . ?
C13B C14B C15B C16B 1.0(12) . . . . ?
C1B C14B C15B C16B 179.7(7) . . . . ?
C14B C15B C16B C17B 1.2(12) . . . . ?
C14B C15B C16B C19B -176.7(8) . . . . ?
C15B C16B C17B C18B -2.0(12) . . . . ?
C19B C16B C17B C18B 175.8(8) . . . . ?
C14B C13B C18B C17B 1.5(12) . . . . ?
Te2 C13B C18B C17B -176.4(6) . . . . ?
C14B C13B C18B C23B 178.9(7) . . . . ?
Te2 C13B C18B C23B 0.9(9) . . . . ?
C16B C17B C18B C13B 0.7(12) . . . . ?
C16B C17B C18B C23B -176.3(8) . . . . ?
C17B C16B C19B C22B 34.8(13) . . . . ?
C15B C16B C19B C22B -147.4(9) . . . . ?
C17B C16B C19B C20B 157.6(9) . . . . ?
C15B C16B C19B C20B -24.6(12) . . . . ?
C17B C16B C19B C21B -84.8(11) . . . . ?
C15B C16B C19B C21B 93.0(11) . . . . ?
C24B N2B C23B N4B 2.3(9) . . . . ?
Te2 N2B C23B N4B -178.4(5) . . . . ?
C24B N2B C23B C18B -175.3(7) . . . . ?
Te2 N2B C23B C18B 4.0(9) . . . . ?
C29B N4B C23B N2B -1.9(9) . . . . ?
C30B N4B C23B N2B 179.0(7) . . . . ?
C29B N4B C23B C18B 175.3(8) . . . . ?
C30B N4B C23B C18B -3.9(14) . . . . ?
C13B C18B C23B N2B -3.3(10) . . . . ?
C17B C18B C23B N2B 173.8(8) . . . . ?
C13B C18B C23B N4B 179.7(8) . . . . ?
C17B C18B C23B N4B -3.2(14) . . . . ?
C23B N2B C24B C29B -1.9(9) . . . . ?
Te2 N2B C24B C29B 179.1(6) . . . . ?
C23B N2B C24B C25B 177.9(8) . . . . ?
Te2 N2B C24B C25B -1.1(14) . . . . ?
N2B C24B C25B C26B -179.7(8) . . . . ?
C29B C24B C25B C26B 0.0(12) . . . . ?
C24B C25B C26B C27B -0.6(14) . . . . ?
C25B C26B C27B C28B 0.1(16) . . . . ?
C26B C27B C28B C29B 0.9(15) . . . . ?
C23B N4B C29B C24B 0.6(9) . . . . ?
C30B N4B C29B C24B 179.8(7) . . . . ?
C23B N4B C29B C28B -179.6(9) . . . . ?
C30B N4B C29B C28B -0.4(14) . . . . ?
N2B C24B C29B N4B 0.8(9) . . . . ?
C25B C24B C29B N4B -179.0(7) . . . . ?
N2B C24B C29B C28B -179.1(8) . . . . ?
C25B C24B C29B C28B 1.2(12) . . . . ?
C27B C28B C29B N4B 178.6(9) . . . . ?
C27B C28B C29B C24B -1.6(13) . . . . ?
C23B N4B C30B C31B -73.8(10) . . . . ?
C29B N4B C30B C31B 107.1(9) . . . . ?
N4B C30B C31B C32B -51.1(11) . . . . ?
C30B C31B C32B C33B -163.8(9) . . . . ?
C31B C32B C33B C34B -177.3(11) . . . . ?
C2C N1C C1C N3C 0.2(9) . . . . ?
Te3 N1C C1C N3C -171.2(5) . . . . ?
C2C N1C C1C C14C 178.6(7) . . . . ?
Te3 N1C C1C C14C 7.3(9) . . . . ?
C8G N3C C1C N1C 161(2) . . . . ?
C7C N3C C1C N1C -0.2(9) . . . . ?
C8C N3C C1C N1C 173.3(9) . . . . ?
C8G N3C C1C C14C -18(2) . . . . ?
C7C N3C C1C C14C -178.3(8) . . . . ?
C8C N3C C1C C14C -4.8(15) . . . . ?
C1C N1C C2C C3C -178.9(9) . . . . ?
Te3 N1C C2C C3C -10.4(15) . . . . ?
C1C N1C C2C C7C -0.1(10) . . . . ?
Te3 N1C C2C C7C 168.4(6) . . . . ?
N1C C2C C3C C4C 178.9(9) . . . . ?
C7C C2C C3C C4C 0.2(14) . . . . ?
C2C C3C C4C C5C 0.5(16) . . . . ?
C3C C4C C5C C6C -2(2) . . . . ?
C4C C5C C6C C7C 2.4(19) . . . . ?
C5C C6C C7C C2C -1.7(16) . . . . ?
C5C C6C C7C N3C -179.9(11) . . . . ?
C3C C2C C7C C6C 0.3(14) . . . . ?
N1C C2C C7C C6C -178.6(9) . . . . ?
C3C C2C C7C N3C 179.0(8) . . . . ?
N1C C2C C7C N3C 0.0(10) . . . . ?
C1C N3C C7C C6C 178.4(11) . . . . ?
C8G N3C C7C C6C 13.3(19) . . . . ?
C8C N3C C7C C6C 5.1(17) . . . . ?
C1C N3C C7C C2C 0.1(9) . . . . ?
C8G N3C C7C C2C -165.0(14) . . . . ?
C8C N3C C7C C2C -173.2(10) . . . . ?
C1C N3C C8C C9C 87.9(13) . . . . ?
C7C N3C C8C C9C -100.0(12) . . . . ?
N3C C8C C9C C10C 66.5(15) . . . . ?
C8C C9C C10C C11C 73.4(17) . . . . ?
C9C C10C C11C C12C -176.4(14) . . . . ?
C1C N3C C8G C9G 106(2) . . . . ?
C7C N3C C8G C9G -94(2) . . . . ?
N3C C8G C9G C10G 73(3) . . . . ?
C8G C9G C10G C11G 170(3) . . . . ?
C9G C10G C11G C12G -172(3) . . . . ?
C18C C13C C14C C15C 3.1(11) . . . . ?
Te3 C13C C14C C15C 178.6(6) . . . . ?
C18C C13C C14C C1C -176.9(7) . . . . ?
Te3 C13C C14C C1C -1.4(9) . . . . ?
N1C C1C C14C C13C -4.2(10) . . . . ?
N3C C1C C14C C13C 173.9(8) . . . . ?
N1C C1C C14C C15C 175.9(8) . . . . ?
N3C C1C C14C C15C -6.1(14) . . . . ?
C13C C14C C15C C16C -1.5(12) . . . . ?
C1C C14C C15C C16C 178.5(8) . . . . ?
C14C C15C C16C C17C 0.3(12) . . . . ?
C14C C15C C16C C19C 179.6(8) . . . . ?
C15C C16C C17C C18C -0.8(12) . . . . ?
C19C C16C C17C C18C 180.0(8) . . . . ?
C14C C13C C18C C17C -3.5(11) . . . . ?
Te3 C13C C18C C17C -179.0(5) . . . . ?
C14C C13C C18C C23C 177.1(7) . . . . ?
Te3 C13C C18C C23C 1.6(9) . . . . ?
C16C C17C C18C C13C 2.3(11) . . . . ?
C16C C17C C18C C23C -178.4(8) . . . . ?
C17C C16C C19C C20C 115.1(11) . . . . ?
C15C C16C C19C C20C -64.1(12) . . . . ?
C17C C16C C19C C21C -119.9(11) . . . . ?
C15C C16C C19C C21C 60.8(13) . . . . ?
C17C C16C C19C C22C -3.7(13) . . . . ?
C15C C16C C19C C22C 177.0(8) . . . . ?
C24C N2C C23C N4C 0.1(8) . . . . ?
Te3 N2C C23C N4C 179.0(5) . . . . ?
C24C N2C C23C C18C -179.1(7) . . . . ?
Te3 N2C C23C C18C -0.2(8) . . . . ?
C29C N4C C23C N2C 0.1(8) . . . . ?
C30C N4C C23C N2C 177.0(7) . . . . ?
C29C N4C C23C C18C 179.2(8) . . . . ?
C30C N4C C23C C18C -3.9(13) . . . . ?
C13C C18C C23C N2C -0.8(10) . . . . ?
C17C C18C C23C N2C 179.9(8) . . . . ?
C13C C18C C23C N4C -179.8(8) . . . . ?
C17C C18C C23C N4C 0.9(14) . . . . ?
C23C N2C C24C C25C 178.8(8) . . . . ?
Te3 N2C C24C C25C 0.3(14) . . . . ?
C23C N2C C24C C29C -0.2(9) . . . . ?
Te3 N2C C24C C29C -178.7(6) . . . . ?
N2C C24C C25C C26C -178.0(8) . . . . ?
C29C C24C C25C C26C 0.9(12) . . . . ?
C24C C25C C26C C27C -0.2(12) . . . . ?
C25C C26C C27C C28C 0.0(14) . . . . ?
C26C C27C C28C C29C -0.6(13) . . . . ?
C27C C28C C29C N4C 177.9(8) . . . . ?
C27C C28C C29C C24C 1.4(12) . . . . ?
C23C N4C C29C C28C -177.1(8) . . . . ?
C30C N4C C29C C28C 5.7(13) . . . . ?
C23C N4C C29C C24C -0.2(9) . . . . ?
C30C N4C C29C C24C -177.4(7) . . . . ?
C25C C24C C29C C28C -1.6(13) . . . . ?
N2C C24C C29C C28C 177.5(7) . . . . ?
C25C C24C C29C N4C -178.9(7) . . . . ?
N2C C24C C29C N4C 0.3(9) . . . . ?
C23C N4C C30C C31C 85.9(10) . . . . ?
C29C N4C C30C C31C -97.7(9) . . . . ?
N4C C30C C31C C32C 178.9(8) . . . . ?
C30C C31C C32C C33C -61.1(13) . . . . ?
C31C C32C C33C C34C -58.3(15) . . . . ?
C2D N1D C1D N3D -1.9(10) . . . . ?
Te4 N1D C1D N3D 174.5(6) . . . . ?
C2D N1D C1D C14D 178.0(7) . . . . ?
Te4 N1D C1D C14D -5.6(9) . . . . ?
C7D N3D C1D N1D 2.0(11) . . . . ?
C8D N3D C1D N1D -161.4(12) . . . . ?
C8H N3D C1D N1D -177(2) . . . . ?
C7D N3D C1D C14D -177.9(9) . . . . ?
C8D N3D C1D C14D 18.6(18) . . . . ?
C8H N3D C1D C14D 3(3) . . . . ?
C1D N1D C2D C7D 1.1(10) . . . . ?
Te4 N1D C2D C7D -174.1(7) . . . . ?
C1D N1D C2D C3D -178.9(9) . . . . ?
Te4 N1D C2D C3D 5.9(15) . . . . ?
C7D C2D C3D C4D -0.8(14) . . . . ?
N1D C2D C3D C4D 179.2(9) . . . . ?
C2D C3D C4D C5D -1.6(16) . . . . ?
C3D C4D C5D C6D 4(2) . . . . ?
C4D C5D C6D C7D -3.7(19) . . . . ?
C5D C6D C7D C2D 1.4(18) . . . . ?
C5D C6D C7D N3D -177.7(12) . . . . ?
N1D C2D C7D C6D -179.1(10) . . . . ?
C3D C2D C7D C6D 0.9(16) . . . . ?
N1D C2D C7D N3D 0.1(11) . . . . ?
C3D C2D C7D N3D -179.9(9) . . . . ?
C1D N3D C7D C6D 177.9(12) . . . . ?
C8D N3D C7D C6D -18(2) . . . . ?
C8H N3D C7D C6D -3(3) . . . . ?
C1D N3D C7D C2D -1.3(11) . . . . ?
C8D N3D C7D C2D 162.9(12) . . . . ?
C8H N3D C7D C2D 178(2) . . . . ?
C1D N3D C8D C9D -103.1(16) . . . . ?
C7D N3D C8D C9D 95.9(15) . . . . ?
N3D C8D C9D C10D -179.7(15) . . . . ?
C8D C9D C10D C11D -164(2) . . . . ?
C9D C10D C11D C12D 167(2) . . . . ?
C1D N3D C8H C9H -73(4) . . . . ?
C7D N3D C8H C9H 108(2) . . . . ?
N3D C8H C9H C10H -90(4) . . . . ?
C8H C9H C10H C11H -159(4) . . . . ?
C9H C10H C11H C12H -132(3) . . . . ?
C18D C13D C14D C15D 0.8(11) . . . . ?
Te4 C13D C14D C15D -178.6(6) . . . . ?
C18D C13D C14D C1D -179.6(7) . . . . ?
Te4 C13D C14D C1D 1.0(9) . . . . ?
N1D C1D C14D C15D -177.2(8) . . . . ?
N3D C1D C14D C15D 2.8(16) . . . . ?
N1D C1D C14D C13D 3.2(11) . . . . ?
N3D C1D C14D C13D -176.8(9) . . . . ?
C13D C14D C15D C16D 1.2(12) . . . . ?
C1D C14D C15D C16D -178.4(8) . . . . ?
C14D C15D C16D C17D -1.9(12) . . . . ?
C14D C15D C16D C19D -179.2(7) . . . . ?
C15D C16D C17D C18D 0.6(12) . . . . ?
C19D C16D C17D C18D 177.8(7) . . . . ?
C14D C13D C18D C17D -2.0(11) . . . . ?
Te4 C13D C18D C17D 177.4(6) . . . . ?
C14D C13D C18D C23D -178.8(7) . . . . ?
Te4 C13D C18D C23D 0.6(9) . . . . ?
C16D C17D C18D C13D 1.3(12) . . . . ?
C16D C17D C18D C23D 177.6(8) . . . . ?
C17D C16D C19D C22D 12.3(11) . . . . ?
C15D C16D C19D C22D -170.5(8) . . . . ?
C17D C16D C19D C21D -106.7(9) . . . . ?
C15D C16D C19D C21D 70.6(10) . . . . ?
C17D C16D C19D C20D 130.9(9) . . . . ?
C15D C16D C19D C20D -51.9(10) . . . . ?
C24D N2D C23D N4D -0.9(9) . . . . ?
Te4 N2D C23D N4D -179.1(5) . . . . ?
C24D N2D C23D C18D 179.0(7) . . . . ?
Te4 N2D C23D C18D 0.7(8) . . . . ?
C29D N4D C23D N2D 1.1(9) . . . . ?
C30D N4D C23D N2D -179.5(16) . . . . ?
C30H N4D C23D N2D -172(2) . . . . ?
C29D N4D C23D C18D -178.8(8) . . . . ?
C30D N4D C23D C18D 1(2) . . . . ?
C30H N4D C23D C18D 8(3) . . . . ?
C13D C18D C23D N2D -0.9(10) . . . . ?
C17D C18D C23D N2D -177.3(8) . . . . ?
C13D C18D C23D N4D 179.0(8) . . . . ?
C17D C18D C23D N4D 2.5(14) . . . . ?
C23D N2D C24D C29D 0.4(9) . . . . ?
Te4 N2D C24D C29D 178.0(6) . . . . ?
C23D N2D C24D C25D -177.2(8) . . . . ?
Te4 N2D C24D C25D 0.4(14) . . . . ?
N2D C24D C25D C26D 177.6(8) . . . . ?
C29D C24D C25D C26D 0.2(12) . . . . ?
C24D C25D C26D C27D 0.1(13) . . . . ?
C25D C26D C27D C28D -0.2(15) . . . . ?
C26D C27D C28D C29D 0.1(15) . . . . ?
N2D C24D C29D C28D -178.2(7) . . . . ?
C25D C24D C29D C28D -0.3(13) . . . . ?
N2D C24D C29D N4D 0.2(9) . . . . ?
C25D C24D C29D N4D 178.1(8) . . . . ?
C27D C28D C29D C24D 0.2(13) . . . . ?
C27D C28D C29D N4D -177.8(9) . . . . ?
C23D N4D C29D C24D -0.8(9) . . . . ?
C30D N4D C29D C24D 179.7(16) . . . . ?
C30H N4D C29D C24D 173(2) . . . . ?
C23D N4D C29D C28D 177.5(9) . . . . ?
C30D N4D C29D C28D -2(2) . . . . ?
C30H N4D C29D C28D -8(3) . . . . ?
C23D N4D C30D C31D -80(2) . . . . ?
C29D N4D C30D C31D 99.7(14) . . . . ?
N4D C30D C31D C32D 170.6(16) . . . . ?
C30D C31D C32D C33D 61(2) . . . . ?
C31D C32D C33D C34D 176.4(19) . . . . ?
C23D N4D C30H C31H -99(3) . . . . ?
C29D N4D C30H C31H 89(2) . . . . ?
N4D C30H C31H C32H -173(2) . . . . ?
C30H C31H C32H C33H -73(4) . . . . ?
C31H C32H C33H C34H -175(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3A H3AA Cl14 0.95 2.81 3.715(9) 159.7 .
C8A H8AA O1S 0.99 2.38 3.208(11) 140.3 .
C8A H8AB I21 0.99 3.28 4.231(8) 162.3 2_646
C30A H30B Cl24 0.99 2.61 3.50(7) 148.6 1_656
C30E H30D Cl24 0.99 2.63 3.57(8) 158.0 1_656
C8B H8BB Cl14 0.99 2.60 3.56(3) 165.0 .
C8F H8FA Cl14 0.99 2.71 3.64(8) 156.1 .
C25B H25B Cl24 0.95 2.85 3.769(9) 164.2 1_656
C28B H28B I11 0.95 3.24 4.135(8) 157.7 2_656
C30B H30F O2S 0.99 2.36 3.264(15) 151.4 .
C30B H30F O3S 0.99 2.71 3.52(5) 139.6 .
C3C H3CA I23 0.95 3.07 4.004(10) 168.3 1_656
C6C H6CA I12 0.95 3.18 3.720(14) 118.2 1_656
C8G H8GB S1 0.99 2.77 3.75(4) 170.7 .
C30C H30G Cl13 0.99 2.74 3.630(8) 150.5 1_655
C3D H3DA Cl13 0.95 2.84 3.767(11) 164.5 2_646
C8D H8DA S2A 0.99 2.96 3.897(16) 158.5 2_646
C30D H30J I23 0.99 3.05 3.97(4) 155.5 2_645
C11S H11O I21 0.98 3.24 4.124(11) 150.8 2_646
C21S H21O I23 0.98 2.86 3.73(2) 148.2 .
C23S H23C Cl23 0.98 3.17 3.99(7) 142.3 .

_refine_diff_density_max         1.629
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1562918'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H41 Cl Hg N4, 0.5(H2 O)'
_chemical_formula_sum            'C34 H42 Cl Hg N4 O0.50'
_chemical_formula_weight         750.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -4.2923 7.6849 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7095(3)
_cell_length_b                   10.3357(4)
_cell_length_c                   17.0457(6)
_cell_angle_alpha                100.9580(10)
_cell_angle_beta                 98.8550(10)
_cell_angle_gamma                102.3000(10)
_cell_volume                     1606.81(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      4.682
_cell_measurement_theta_max      66.463

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    9.580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5591
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         66.84
_reflns_number_total             5591
_reflns_number_gt                5489
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+3.0521P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5591
_refine_ls_number_parameters     395
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0634
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.438769(12) 0.604692(11) 0.253025(6) 0.01891(4) Uani 1 1 d . . .
Cl1 Cl 0.31243(9) 0.76726(8) 0.23311(4) 0.03211(18) Uani 1 1 d . . .
O1W O 0.1436(5) 0.4219(5) 0.2328(3) 0.0352(11) Uani 0.50 1 d PD . .
H1W1 H 0.179(4) 0.395(7) 0.194(2) 0.053 Uiso 0.50 1 d PD . .
H1W2 H 0.079(4) 0.453(6) 0.213(4) 0.053 Uiso 0.50 1 d PD . .
N1 N 0.3103(3) 0.3712(2) 0.10988(15) 0.0192(5) Uani 1 1 d . . .
N2 N 0.4775(3) 0.3222(2) 0.03935(15) 0.0177(5) Uani 1 1 d . . .
N3 N 0.6312(2) 0.6871(2) 0.39998(14) 0.0152(5) Uani 1 1 d . . .
N4 N 0.6751(2) 0.5525(2) 0.48531(15) 0.0156(5) Uani 1 1 d . . .
C1 C 0.4396(3) 0.3479(3) 0.11401(18) 0.0177(6) Uani 1 1 d . . .
C2 C 0.2592(3) 0.3598(3) 0.02760(19) 0.0204(6) Uani 1 1 d . . .
C3 C 0.1279(3) 0.3749(3) -0.0125(2) 0.0257(7) Uani 1 1 d . . .
H3A H 0.0559 0.3937 0.0167 0.031 Uiso 1 1 calc R . .
C4 C 0.1070(4) 0.3616(3) -0.0959(2) 0.0294(8) Uani 1 1 d . . .
H4A H 0.0191 0.3715 -0.1243 0.035 Uiso 1 1 calc R . .
C5 C 0.2128(4) 0.3337(3) -0.1398(2) 0.0322(8) Uani 1 1 d . . .
H5A H 0.1951 0.3265 -0.1970 0.039 Uiso 1 1 calc R . .
C6 C 0.3419(4) 0.3167(3) -0.1016(2) 0.0269(7) Uani 1 1 d . . .
H6A H 0.4130 0.2969 -0.1312 0.032 Uiso 1 1 calc R . .
C7 C 0.3624(3) 0.3299(3) -0.01730(19) 0.0206(6) Uani 1 1 d . . .
C8 C 0.6169(3) 0.3084(3) 0.02052(19) 0.0208(6) Uani 1 1 d . . .
H8A H 0.6909 0.3398 0.0716 0.025 Uiso 1 1 calc R . .
H8B H 0.6444 0.3679 -0.0166 0.025 Uiso 1 1 calc R . .
C9 C 0.6151(3) 0.1627(3) -0.01918(19) 0.0212(6) Uani 1 1 d . . .
H9A H 0.5422 0.1316 -0.0707 0.025 Uiso 1 1 calc R . .
H9B H 0.5863 0.1028 0.0175 0.025 Uiso 1 1 calc R . .
C10 C 0.7609(3) 0.1488(3) -0.03736(19) 0.0208(6) Uani 1 1 d . . .
H10A H 0.8329 0.1756 0.0144 0.025 Uiso 1 1 calc R . .
H10B H 0.7919 0.2117 -0.0720 0.025 Uiso 1 1 calc R . .
C11 C 0.7561(4) 0.0039(3) -0.0806(2) 0.0304(8) Uani 1 1 d . . .
H11A H 0.7411 -0.0563 -0.0423 0.037 Uiso 1 1 calc R . .
H11B H 0.6728 -0.0284 -0.1271 0.037 Uiso 1 1 calc R . .
C12 C 0.8926(4) -0.0079(4) -0.1121(3) 0.0368(9) Uani 1 1 d . . .
H12A H 0.8855 -0.1036 -0.1364 0.055 Uiso 1 1 calc R . .
H12B H 0.9760 0.0267 -0.0668 0.055 Uiso 1 1 calc R . .
H12C H 0.9040 0.0455 -0.1535 0.055 Uiso 1 1 calc R . .
C13 C 0.5347(3) 0.3519(3) 0.19152(19) 0.0187(6) Uani 1 1 d . . .
C14 C 0.6082(3) 0.2505(3) 0.19630(19) 0.0196(6) Uani 1 1 d . . .
H14A H 0.5951 0.1789 0.1496 0.023 Uiso 1 1 calc R . .
C15 C 0.7006(3) 0.2519(3) 0.26807(19) 0.0194(6) Uani 1 1 d . A .
C16 C 0.7151(3) 0.3572(3) 0.33516(18) 0.0190(6) Uani 1 1 d . . .
H16A H 0.7800 0.3621 0.3840 0.023 Uiso 1 1 calc R . .
C17 C 0.6376(3) 0.4564(3) 0.33328(18) 0.0162(6) Uani 1 1 d . . .
C18 C 0.5469(3) 0.4543(3) 0.26045(18) 0.0156(6) Uani 1 1 d . . .
C19 C 0.7753(3) 0.1366(3) 0.2741(2) 0.0260(7) Uani 1 1 d D . .
C20 C 0.7691(15) 0.0415(14) 0.1953(7) 0.0454(18) Uani 0.381(9) 1 d PD A 1
H20A H 0.8094 0.0932 0.1580 0.068 Uiso 0.381(9) 1 calc PR A 1
H20B H 0.6687 -0.0068 0.1709 0.068 Uiso 0.381(9) 1 calc PR A 1
H20C H 0.8250 -0.0245 0.2051 0.068 Uiso 0.381(9) 1 calc PR A 1
C21 C 0.7051(11) 0.0557(11) 0.3322(8) 0.0429(18) Uani 0.381(9) 1 d PD A 1
H21A H 0.7437 -0.0243 0.3335 0.064 Uiso 0.381(9) 1 calc PR A 1
H21B H 0.6006 0.0263 0.3124 0.064 Uiso 0.381(9) 1 calc PR A 1
H21C H 0.7268 0.1141 0.3873 0.064 Uiso 0.381(9) 1 calc PR A 1
C22 C 0.9321(13) 0.2010(15) 0.3189(10) 0.051(2) Uani 0.381(9) 1 d PD A 1
H22A H 0.9339 0.2637 0.3703 0.076 Uiso 0.381(9) 1 calc PR A 1
H22B H 0.9840 0.2512 0.2846 0.076 Uiso 0.381(9) 1 calc PR A 1
H22C H 0.9784 0.1294 0.3306 0.076 Uiso 0.381(9) 1 calc PR A 1
C20A C 0.8054(10) 0.0769(9) 0.1881(4) 0.0454(18) Uani 0.619(9) 1 d PD A 2
H20D H 0.8687 0.1486 0.1708 0.068 Uiso 0.619(9) 1 calc PR A 2
H20E H 0.7142 0.0426 0.1483 0.068 Uiso 0.619(9) 1 calc PR A 2
H20F H 0.8519 0.0023 0.1918 0.068 Uiso 0.619(9) 1 calc PR A 2
C21A C 0.6679(7) 0.0203(7) 0.2926(6) 0.0429(18) Uani 0.619(9) 1 d PD A 2
H21D H 0.7110 -0.0569 0.2942 0.064 Uiso 0.619(9) 1 calc PR A 2
H21E H 0.5804 -0.0079 0.2498 0.064 Uiso 0.619(9) 1 calc PR A 2
H21F H 0.6435 0.0512 0.3455 0.064 Uiso 0.619(9) 1 calc PR A 2
C22A C 0.9157(9) 0.1788(9) 0.3343(6) 0.051(2) Uani 0.619(9) 1 d PD A 2
H22D H 0.9693 0.1091 0.3243 0.076 Uiso 0.619(9) 1 calc PR A 2
H22E H 0.8972 0.1893 0.3898 0.076 Uiso 0.619(9) 1 calc PR A 2
H22F H 0.9722 0.2656 0.3282 0.076 Uiso 0.619(9) 1 calc PR A 2
C23 C 0.6493(3) 0.5653(3) 0.40550(17) 0.0152(6) Uani 1 1 d . . .
C24 C 0.6458(3) 0.7582(3) 0.47958(17) 0.0159(6) Uani 1 1 d . . .
C25 C 0.6302(3) 0.8891(3) 0.50939(19) 0.0194(6) Uani 1 1 d . . .
H25A H 0.6120 0.9465 0.4737 0.023 Uiso 1 1 calc R . .
C26 C 0.6421(3) 0.9317(3) 0.59238(19) 0.0225(7) Uani 1 1 d . . .
H26A H 0.6309 1.0197 0.6139 0.027 Uiso 1 1 calc R . .
C27 C 0.6705(3) 0.8485(3) 0.64586(19) 0.0229(7) Uani 1 1 d . . .
H27A H 0.6786 0.8818 0.7027 0.027 Uiso 1 1 calc R . .
C28 C 0.6869(3) 0.7189(3) 0.61772(18) 0.0202(6) Uani 1 1 d . . .
H28A H 0.7061 0.6622 0.6537 0.024 Uiso 1 1 calc R . .
C29 C 0.6738(3) 0.6763(3) 0.53379(18) 0.0161(6) Uani 1 1 d . . .
C30 C 0.6826(3) 0.4319(3) 0.51714(18) 0.0175(6) Uani 1 1 d . . .
H30A H 0.6381 0.3496 0.4728 0.021 Uiso 1 1 calc R . .
H30B H 0.6260 0.4290 0.5606 0.021 Uiso 1 1 calc R . .
C31 C 0.8365(3) 0.4288(3) 0.55166(19) 0.0193(6) Uani 1 1 d . . .
H31A H 0.8961 0.4415 0.5102 0.023 Uiso 1 1 calc R . .
H31B H 0.8776 0.5052 0.6000 0.023 Uiso 1 1 calc R . .
C32 C 0.8429(3) 0.2955(3) 0.5760(2) 0.0251(7) Uani 1 1 d . . .
H32A H 0.7963 0.2186 0.5285 0.030 Uiso 1 1 calc R . .
H32B H 0.7887 0.2856 0.6200 0.030 Uiso 1 1 calc R . .
C33 C 0.9976(4) 0.2895(4) 0.6052(3) 0.0355(9) Uani 1 1 d . . .
H33A H 1.0516 0.3004 0.5612 0.043 Uiso 1 1 calc R . .
H33B H 1.0437 0.3665 0.6527 0.043 Uiso 1 1 calc R . .
C34 C 1.0075(4) 0.1572(4) 0.6295(3) 0.0509(12) Uani 1 1 d . . .
H34A H 1.1087 0.1595 0.6485 0.076 Uiso 1 1 calc R . .
H34B H 0.9653 0.0807 0.5822 0.076 Uiso 1 1 calc R . .
H34C H 0.9548 0.1460 0.6733 0.076 Uiso 1 1 calc R . .


_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
Hg C18 2.065(3) . ?
Hg Cl1 2.3259(7) . ?
O1W H1W1 0.819(19) . ?
O1W H1W2 0.82(2) . ?
N1 C1 1.322(4) . ?
N1 C2 1.387(4) . ?
N2 C1 1.372(4) . ?
N2 C7 1.387(4) . ?
N2 C8 1.467(4) . ?
N3 C23 1.326(4) . ?
N3 C24 1.385(4) . ?
N4 C23 1.381(4) . ?
N4 C29 1.389(4) . ?
N4 C30 1.461(4) . ?
C1 C13 1.479(4) . ?
C2 C7 1.401(5) . ?
C2 C3 1.405(4) . ?
C3 C4 1.379(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(5) . ?
C6 H6A 0.9500 . ?
C8 C9 1.524(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.524(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.526(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.524(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.395(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.397(4) . ?
C14 H14A 0.9500 . ?
C15 C16 1.388(4) . ?
C15 C19 1.532(4) . ?
C16 C17 1.396(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.401(4) . ?
C17 C23 1.473(4) . ?
C19 C20 1.491(11) . ?
C19 C22A 1.498(8) . ?
C19 C21A 1.531(7) . ?
C19 C22 1.536(11) . ?
C19 C21 1.558(10) . ?
C19 C20A 1.574(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24 C25 1.400(4) . ?
C24 C29 1.401(4) . ?
C25 C26 1.378(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.402(5) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.392(4) . ?
C28 H28A 0.9500 . ?
C30 C31 1.529(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.523(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.526(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.519(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C18 Hg Cl1 175.30(8) . . ?
H1W1 O1W H1W2 104(3) . . ?
C1 N1 C2 105.0(3) . . ?
C1 N2 C7 106.3(2) . . ?
C1 N2 C8 128.9(2) . . ?
C7 N2 C8 124.3(3) . . ?
C23 N3 C24 105.5(2) . . ?
C23 N4 C29 106.5(2) . . ?
C23 N4 C30 129.7(2) . . ?
C29 N4 C30 123.3(2) . . ?
N1 C1 N2 113.2(3) . . ?
N1 C1 C13 123.3(3) . . ?
N2 C1 C13 123.5(3) . . ?
N1 C2 C7 110.0(3) . . ?
N1 C2 C3 130.1(3) . . ?
C7 C2 C3 119.9(3) . . ?
C4 C3 C2 117.7(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.6(3) . . ?
C3 C4 H4A 119.2 . . ?
C5 C4 H4A 119.2 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 116.6(3) . . ?
C5 C6 H6A 121.7 . . ?
C7 C6 H6A 121.7 . . ?
N2 C7 C6 131.8(3) . . ?
N2 C7 C2 105.7(3) . . ?
C6 C7 C2 122.6(3) . . ?
N2 C8 C9 113.0(2) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 C10 112.6(2) . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C9 C10 C11 112.2(2) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C10 113.2(3) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 C1 119.9(3) . . ?
C18 C13 C1 119.9(3) . . ?
C13 C14 C15 121.6(3) . . ?
C13 C14 H14A 119.2 . . ?
C15 C14 H14A 119.2 . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C19 121.2(3) . . ?
C14 C15 C19 121.3(3) . . ?
C15 C16 C17 122.2(3) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C23 122.1(3) . . ?
C18 C17 C23 118.4(3) . . ?
C13 C18 C17 119.1(3) . . ?
C13 C18 Hg 120.0(2) . . ?
C17 C18 Hg 120.9(2) . . ?
C20 C19 C22A 116.7(8) . . ?
C20 C19 C21A 86.8(6) . . ?
C22A C19 C21A 112.3(5) . . ?
C20 C19 C15 115.7(6) . . ?
C22A C19 C15 114.2(4) . . ?
C21A C19 C15 107.5(3) . . ?
C20 C19 C22 110.8(8) . . ?
C22A C19 C22 15.4(9) . . ?
C21A C19 C22 127.3(7) . . ?
C15 C19 C22 107.9(6) . . ?
C20 C19 C21 109.6(7) . . ?
C22A C19 C21 89.8(6) . . ?
C21A C19 C21 26.3(5) . . ?
C15 C19 C21 107.1(5) . . ?
C22 C19 C21 105.2(8) . . ?
C20 C19 C20A 18.4(6) . . ?
C22A C19 C20A 107.8(6) . . ?
C21A C19 C20A 105.2(5) . . ?
C15 C19 C20A 109.5(4) . . ?
C22 C19 C20A 98.2(8) . . ?
C21 C19 C20A 127.3(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C19 C20A H20D 109.5 . . ?
C19 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19 C21A H21D 109.5 . . ?
C19 C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19 C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C19 C22A H22D 109.5 . . ?
C19 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C19 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
N3 C23 N4 112.4(2) . . ?
N3 C23 C17 122.6(3) . . ?
N4 C23 C17 124.9(2) . . ?
N3 C24 C25 130.0(3) . . ?
N3 C24 C29 110.0(2) . . ?
C25 C24 C29 119.9(3) . . ?
C26 C25 C24 117.6(3) . . ?
C26 C25 H25A 121.2 . . ?
C24 C25 H25A 121.2 . . ?
C25 C26 C27 121.7(3) . . ?
C25 C26 H26A 119.1 . . ?
C27 C26 H26A 119.1 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
C27 C28 C29 116.3(3) . . ?
C27 C28 H28A 121.8 . . ?
C29 C28 H28A 121.8 . . ?
N4 C29 C28 131.5(3) . . ?
N4 C29 C24 105.6(2) . . ?
C28 C29 C24 122.8(3) . . ?
N4 C30 C31 113.1(2) . . ?
N4 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N4 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 112.1(2) . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C30 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C31 C32 C33 111.8(3) . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C33 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C32 113.0(3) . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C32 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C2 N1 C1 N2 0.2(3) . . . . ?
C2 N1 C1 C13 179.1(2) . . . . ?
C7 N2 C1 N1 0.1(3) . . . . ?
C8 N2 C1 N1 171.9(2) . . . . ?
C7 N2 C1 C13 -178.8(2) . . . . ?
C8 N2 C1 C13 -7.0(4) . . . . ?
C1 N1 C2 C7 -0.4(3) . . . . ?
C1 N1 C2 C3 -179.7(3) . . . . ?
N1 C2 C3 C4 178.1(3) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C4 C5 C6 C7 -0.7(5) . . . . ?
C1 N2 C7 C6 178.0(3) . . . . ?
C8 N2 C7 C6 5.7(5) . . . . ?
C1 N2 C7 C2 -0.3(3) . . . . ?
C8 N2 C7 C2 -172.6(2) . . . . ?
C5 C6 C7 N2 -178.5(3) . . . . ?
C5 C6 C7 C2 -0.4(4) . . . . ?
N1 C2 C7 N2 0.5(3) . . . . ?
C3 C2 C7 N2 179.8(2) . . . . ?
N1 C2 C7 C6 -178.0(3) . . . . ?
C3 C2 C7 C6 1.3(4) . . . . ?
C1 N2 C8 C9 109.4(3) . . . . ?
C7 N2 C8 C9 -80.2(3) . . . . ?
N2 C8 C9 C10 -179.1(2) . . . . ?
C8 C9 C10 C11 -177.4(3) . . . . ?
C9 C10 C11 C12 170.4(3) . . . . ?
N1 C1 C13 C14 135.9(3) . . . . ?
N2 C1 C13 C14 -45.3(4) . . . . ?
N1 C1 C13 C18 -41.9(4) . . . . ?
N2 C1 C13 C18 136.9(3) . . . . ?
C18 C13 C14 C15 -3.1(4) . . . . ?
C1 C13 C14 C15 179.0(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C13 C14 C15 C19 177.0(3) . . . . ?
C14 C15 C16 C17 2.3(4) . . . . ?
C19 C15 C16 C17 -173.9(3) . . . . ?
C15 C16 C17 C18 -3.1(4) . . . . ?
C15 C16 C17 C23 177.7(3) . . . . ?
C14 C13 C18 C17 2.3(4) . . . . ?
C1 C13 C18 C17 -179.9(3) . . . . ?
C14 C13 C18 Hg 179.7(2) . . . . ?
C1 C13 C18 Hg -2.5(4) . . . . ?
C16 C17 C18 C13 0.8(4) . . . . ?
C23 C17 C18 C13 180.0(3) . . . . ?
C16 C17 C18 Hg -176.6(2) . . . . ?
C23 C17 C18 Hg 2.6(4) . . . . ?
Cl1 Hg C18 C13 -9.3(11) . . . . ?
Cl1 Hg C18 C17 168.1(8) . . . . ?
C16 C15 C19 C20 -171.2(6) . . . . ?
C14 C15 C19 C20 12.8(7) . . . . ?
C16 C15 C19 C22A -31.5(6) . . . . ?
C14 C15 C19 C22A 152.5(6) . . . . ?
C16 C15 C19 C21A 93.8(5) . . . . ?
C14 C15 C19 C21A -82.2(5) . . . . ?
C16 C15 C19 C22 -46.6(8) . . . . ?
C14 C15 C19 C22 137.5(8) . . . . ?
C16 C15 C19 C21 66.2(6) . . . . ?
C14 C15 C19 C21 -109.8(5) . . . . ?
C16 C15 C19 C20A -152.4(4) . . . . ?
C14 C15 C19 C20A 31.6(5) . . . . ?
C24 N3 C23 N4 0.1(3) . . . . ?
C24 N3 C23 C17 178.1(2) . . . . ?
C29 N4 C23 N3 -0.3(3) . . . . ?
C30 N4 C23 N3 171.4(2) . . . . ?
C29 N4 C23 C17 -178.3(2) . . . . ?
C30 N4 C23 C17 -6.6(4) . . . . ?
C16 C17 C23 N3 150.4(3) . . . . ?
C18 C17 C23 N3 -28.8(4) . . . . ?
C16 C17 C23 N4 -31.8(4) . . . . ?
C18 C17 C23 N4 149.0(3) . . . . ?
C23 N3 C24 C25 -176.6(3) . . . . ?
C23 N3 C24 C29 0.1(3) . . . . ?
N3 C24 C25 C26 175.9(3) . . . . ?
C29 C24 C25 C26 -0.5(4) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
C26 C27 C28 C29 0.0(4) . . . . ?
C23 N4 C29 C28 176.6(3) . . . . ?
C30 N4 C29 C28 4.3(4) . . . . ?
C23 N4 C29 C24 0.4(3) . . . . ?
C30 N4 C29 C24 -172.0(2) . . . . ?
C27 C28 C29 N4 -175.6(3) . . . . ?
C27 C28 C29 C24 0.1(4) . . . . ?
N3 C24 C29 N4 -0.3(3) . . . . ?
C25 C24 C29 N4 176.8(2) . . . . ?
N3 C24 C29 C28 -177.0(3) . . . . ?
C25 C24 C29 C28 0.1(4) . . . . ?
C23 N4 C30 C31 104.8(3) . . . . ?
C29 N4 C30 C31 -84.8(3) . . . . ?
N4 C30 C31 C32 -173.8(3) . . . . ?
C30 C31 C32 C33 176.3(3) . . . . ?
C31 C32 C33 C34 -179.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1W1 N1 0.819(19) 2.08(2) 2.875(5) 165(5) .

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        66.84
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.319
_refine_diff_density_rms         0.104
####################################################################### 
# 
# 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_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1562919'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT413_shelxl              
;
PROBLEM: Short Inter XH3 .. XHn     H21A   ..  H34H    ..       1.87 Ang.  
RESPONSE: These errors concern an n-pentyl substituent which is disordered
over three conformations. 
;
_vrf_PLAT770_shelxl              
;
PROBLEM: Suspect C-H Bond in CIF:   C30C   --  H30D    ..       1.54 Ang.  
RESPONSE: These errors concern an n-pentyl substituent which is disordered
over three conformations. 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H82 Cl4 Hg N8 Se2'
_chemical_formula_weight         1511.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9262(6)
_cell_length_b                   13.9179(6)
_cell_length_c                   19.7414(9)
_cell_angle_alpha                100.170(2)
_cell_angle_beta                 105.730(2)
_cell_angle_gamma                99.540(2)
_cell_volume                     3278.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      2.364
_cell_measurement_theta_max      33.220

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5843
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            79433
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         33.24
_reflns_number_total             25037
_reflns_number_gt                20480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0226P)²+3.1535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         25037
_refine_ls_number_parameters     791
_refine_ls_number_restraints     112
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.008039(6) 0.381497(6) 0.259326(4) 0.01622(2) Uani 1 1 d . . .
Cl1 Cl 0.19399(4) 0.49656(4) 0.30292(3) 0.02325(10) Uani 1 1 d . . .
Cl2 Cl -0.12157(4) 0.48468(4) 0.20503(3) 0.01769(9) Uani 1 1 d . . .
Cl3 Cl -0.02428(4) 0.23354(4) 0.15667(3) 0.02245(10) Uani 1 1 d . . .
Cl4 Cl -0.02245(4) 0.32201(4) 0.36497(2) 0.01745(9) Uani 1 1 d . . .
Se1 Se 0.395066(14) 0.385787(13) 0.390274(10) 0.01194(3) Uani 1 1 d . . .
N1A N 0.38085(12) 0.39839(12) 0.49356(8) 0.0137(3) Uani 1 1 d . . .
N2A N 0.44781(12) 0.37920(12) 0.60533(8) 0.0133(3) Uani 1 1 d . . .
N3A N 0.46241(12) 0.35949(12) 0.30512(8) 0.0126(3) Uani 1 1 d . . .
N4A N 0.60248(12) 0.32103(12) 0.26948(8) 0.0125(3) Uani 1 1 d . . .
C1A C 0.46120(15) 0.37047(13) 0.53869(10) 0.0128(3) Uani 1 1 d . . .
C2A C 0.31034(15) 0.42682(14) 0.53117(10) 0.0133(3) Uani 1 1 d . . .
C3A C 0.21399(15) 0.46058(14) 0.50870(11) 0.0158(4) Uani 1 1 d . . .
H3AA H 0.1859 0.4687 0.4608 0.019 Uiso 1 1 calc R . .
C4A C 0.16140(16) 0.48169(15) 0.56019(11) 0.0185(4) Uani 1 1 d . . .
H4AA H 0.0952 0.5048 0.5472 0.022 Uiso 1 1 calc R . .
C5A C 0.20290(16) 0.46999(14) 0.63083(11) 0.0184(4) Uani 1 1 d . . .
H5AA H 0.1638 0.4854 0.6642 0.022 Uiso 1 1 calc R . .
C6A C 0.29890(15) 0.43681(14) 0.65359(10) 0.0158(4) Uani 1 1 d . . .
H6AA H 0.3268 0.4292 0.7016 0.019 Uiso 1 1 calc R . .
C7A C 0.35247(15) 0.41515(14) 0.60196(10) 0.0138(3) Uani 1 1 d . . .
C8A C 0.51280(16) 0.34898(15) 0.66765(10) 0.0164(4) Uani 1 1 d . . .
H8AA H 0.5011 0.3841 0.7122 0.020 Uiso 1 1 calc R . .
H8AB H 0.5921 0.3688 0.6725 0.020 Uiso 1 1 calc R . .
C9A C 0.48047(17) 0.23587(15) 0.65949(11) 0.0199(4) Uani 1 1 d . . .
H9AA H 0.4025 0.2174 0.6583 0.024 Uiso 1 1 calc R . .
H9AB H 0.4859 0.2013 0.6127 0.024 Uiso 1 1 calc R . .
C10A C 0.55170(18) 0.19890(17) 0.71995(12) 0.0237(4) Uani 1 1 d . . .
H10A H 0.5514 0.2370 0.7672 0.028 Uiso 1 1 calc R . .
H10B H 0.6287 0.2114 0.7186 0.028 Uiso 1 1 calc R . .
C11A C 0.5101(2) 0.08664(18) 0.71306(14) 0.0311(5) Uani 1 1 d . . .
H11A H 0.4375 0.0757 0.7217 0.037 Uiso 1 1 calc R . .
H11B H 0.4994 0.0497 0.6631 0.037 Uiso 1 1 calc R . .
C12A C 0.5887(2) 0.0445(2) 0.76572(15) 0.0370(6) Uani 1 1 d . . .
H12A H 0.5587 -0.0272 0.7587 0.055 Uiso 1 1 calc R . .
H12B H 0.5977 0.0792 0.8154 0.055 Uiso 1 1 calc R . .
H12C H 0.6605 0.0544 0.7571 0.055 Uiso 1 1 calc R . .
C13A C 0.54158(14) 0.33614(14) 0.50784(10) 0.0126(3) Uani 1 1 d . . .
C14A C 0.63515(15) 0.30313(14) 0.54131(10) 0.0134(3) Uani 1 1 d . . .
H14A H 0.6517 0.3021 0.5911 0.016 Uiso 1 1 calc R . .
C15A C 0.70392(15) 0.27191(14) 0.50303(10) 0.0134(3) Uani 1 1 d . . .
C16A C 0.67948(15) 0.27503(14) 0.42974(10) 0.0137(3) Uani 1 1 d . . .
H16A H 0.7259 0.2535 0.4031 0.016 Uiso 1 1 calc R . .
C17A C 0.58813(14) 0.30917(14) 0.39550(10) 0.0125(3) Uani 1 1 d . . .
C18A C 0.51884(14) 0.33894(13) 0.43504(10) 0.0125(3) Uani 1 1 d . . .
C19A C 0.80767(15) 0.23867(15) 0.53996(10) 0.0165(4) Uani 1 1 d . . .
C20A C 0.80795(17) 0.22013(18) 0.61398(12) 0.0253(5) Uani 1 1 d . . .
H20A H 0.7396 0.1728 0.6089 0.038 Uiso 1 1 calc R . .
H20B H 0.8131 0.2836 0.6469 0.038 Uiso 1 1 calc R . .
H20C H 0.8713 0.1921 0.6336 0.038 Uiso 1 1 calc R . .
C21A C 0.8147(2) 0.1415(2) 0.49345(14) 0.0385(6) Uani 1 1 d . . .
H21A H 0.7476 0.0902 0.4843 0.058 Uiso 1 1 calc R . .
H21B H 0.8790 0.1187 0.5188 0.058 Uiso 1 1 calc R . .
H21C H 0.8221 0.1533 0.4473 0.058 Uiso 1 1 calc R . .
C22A C 0.90825(17) 0.32198(18) 0.55002(14) 0.0298(5) Uani 1 1 d . . .
H22A H 0.9037 0.3837 0.5807 0.045 Uiso 1 1 calc R . .
H22B H 0.9095 0.3337 0.5027 0.045 Uiso 1 1 calc R . .
H22C H 0.9758 0.3017 0.5731 0.045 Uiso 1 1 calc R . .
C23A C 0.55423(14) 0.32490(14) 0.32271(10) 0.0123(3) Uani 1 1 d . . .
C24A C 0.45165(14) 0.38347(14) 0.23886(10) 0.0127(3) Uani 1 1 d . . .
C25A C 0.37452(15) 0.42787(14) 0.19881(10) 0.0142(3) Uani 1 1 d . . .
H25A H 0.3142 0.4433 0.2140 0.017 Uiso 1 1 calc R . .
C26A C 0.39062(16) 0.44809(15) 0.13592(10) 0.0176(4) Uani 1 1 d . . .
H26A H 0.3409 0.4795 0.1075 0.021 Uiso 1 1 calc R . .
C27A C 0.47839(17) 0.42340(16) 0.11287(11) 0.0201(4) Uani 1 1 d . . .
H27A H 0.4858 0.4379 0.0689 0.024 Uiso 1 1 calc R . .
C28A C 0.55441(16) 0.37867(15) 0.15190(10) 0.0181(4) Uani 1 1 d . . .
H28A H 0.6136 0.3619 0.1359 0.022 Uiso 1 1 calc R . .
C29A C 0.53954(15) 0.35942(14) 0.21606(10) 0.0133(3) Uani 1 1 d . . .
C30A C 0.70866(15) 0.29496(14) 0.27149(10) 0.0142(3) Uani 1 1 d . . .
H30A H 0.7600 0.3202 0.3214 0.017 Uiso 1 1 calc R . .
H30B H 0.7405 0.3293 0.2395 0.017 Uiso 1 1 calc R . .
C31A C 0.70010(16) 0.18333(14) 0.24816(10) 0.0161(4) Uani 1 1 d . . .
H31A H 0.6554 0.1477 0.2735 0.019 Uiso 1 1 calc R . .
H31B H 0.7749 0.1700 0.2632 0.019 Uiso 1 1 calc R . .
C32A C 0.64848(17) 0.14158(15) 0.16692(11) 0.0194(4) Uani 1 1 d . . .
H32A H 0.6940 0.1766 0.1417 0.023 Uiso 1 1 calc R . .
H32B H 0.5743 0.1561 0.1518 0.023 Uiso 1 1 calc R . .
C33A C 0.63768(17) 0.02906(16) 0.14297(12) 0.0231(4) Uani 1 1 d . . .
H33A H 0.5885 -0.0064 0.1658 0.028 Uiso 1 1 calc R . .
H33B H 0.6027 0.0076 0.0899 0.028 Uiso 1 1 calc R . .
C34A C 0.74795(19) -0.00153(17) 0.16261(14) 0.0294(5) Uani 1 1 d . . .
H34A H 0.7376 -0.0722 0.1393 0.044 Uiso 1 1 calc R . .
H34B H 0.7767 0.0081 0.2152 0.044 Uiso 1 1 calc R . .
H34C H 0.8004 0.0399 0.1459 0.044 Uiso 1 1 calc R . .
Se2 Se 0.036604(15) 0.709450(13) 0.176018(10) 0.01258(3) Uani 1 1 d . . .
N1B N 0.10836(13) 0.64268(11) 0.10456(8) 0.0136(3) Uani 1 1 d . . .
N2B N 0.18781(13) 0.65654(11) 0.01896(8) 0.0125(3) Uani 1 1 d . . .
N3B N -0.01690(13) 0.82454(12) 0.23557(8) 0.0141(3) Uani 1 1 d . A .
N4B N 0.00312(14) 0.98799(12) 0.27520(9) 0.0169(3) Uani 1 1 d . . .
C1B C 0.15001(15) 0.70545(14) 0.06954(10) 0.0138(3) Uani 1 1 d . . .
C2B C 0.11714(15) 0.54774(13) 0.07537(10) 0.0130(3) Uani 1 1 d . . .
C3B C 0.08468(16) 0.45532(14) 0.09054(10) 0.0153(4) Uani 1 1 d . . .
H3BA H 0.0508 0.4495 0.1272 0.018 Uiso 1 1 calc R . .
C4B C 0.10390(16) 0.37276(14) 0.04997(11) 0.0170(4) Uani 1 1 d . . .
H4BA H 0.0829 0.3087 0.0590 0.020 Uiso 1 1 calc R . .
C5B C 0.15371(16) 0.38118(14) -0.00429(10) 0.0163(4) Uani 1 1 d . . .
H5BA H 0.1660 0.3225 -0.0308 0.020 Uiso 1 1 calc R . .
C6B C 0.18564(15) 0.47230(14) -0.02052(10) 0.0149(4) Uani 1 1 d . . .
H6BA H 0.2180 0.4775 -0.0580 0.018 Uiso 1 1 calc R . .
C7B C 0.16759(14) 0.55585(13) 0.02129(10) 0.0123(3) Uani 1 1 d . . .
C8B C 0.24673(15) 0.69932(14) -0.02675(10) 0.0149(4) Uani 1 1 d . . .
H8BA H 0.2080 0.7479 -0.0479 0.018 Uiso 1 1 calc R . .
H8BB H 0.2454 0.6451 -0.0671 0.018 Uiso 1 1 calc R . .
C9B C 0.36599(16) 0.75191(14) 0.01528(11) 0.0173(4) Uani 1 1 d . . .
H9BA H 0.3664 0.8102 0.0523 0.021 Uiso 1 1 calc R . .
H9BB H 0.4015 0.7778 -0.0185 0.021 Uiso 1 1 calc R . .
C10B C 0.43492(16) 0.68649(15) 0.05272(11) 0.0192(4) Uani 1 1 d . . .
H10C H 0.4314 0.6259 0.0166 0.023 Uiso 1 1 calc R . .
H10D H 0.4033 0.6646 0.0894 0.023 Uiso 1 1 calc R . .
C11B C 0.55550(18) 0.74147(18) 0.08958(15) 0.0301(5) Uani 1 1 d . . .
H11C H 0.5863 0.7638 0.0527 0.036 Uiso 1 1 calc R . .
H11D H 0.5584 0.8021 0.1255 0.036 Uiso 1 1 calc R . .
C12B C 0.6275(2) 0.6791(2) 0.12739(18) 0.0456(8) Uani 1 1 d . . .
H12D H 0.7033 0.7190 0.1494 0.068 Uiso 1 1 calc R . .
H12E H 0.6267 0.6196 0.0921 0.068 Uiso 1 1 calc R . .
H12F H 0.5992 0.6584 0.1651 0.068 Uiso 1 1 calc R . .
C13B C 0.14363(15) 0.80860(14) 0.09129(10) 0.0133(3) Uani 1 1 d . . .
C14B C 0.18279(15) 0.89161(14) 0.06692(10) 0.0144(3) Uani 1 1 d . . .
H14B H 0.2157 0.8824 0.0293 0.017 Uiso 1 1 calc R . .
C15B C 0.17459(15) 0.98735(14) 0.09656(10) 0.0141(3) Uani 1 1 d . . .
C16B C 0.12203(15) 0.99920(14) 0.14967(10) 0.0152(4) Uani 1 1 d . A .
H16B H 0.1142 1.0640 0.1693 0.018 Uiso 1 1 calc R . .
C17B C 0.08061(15) 0.91717(14) 0.17450(10) 0.0141(3) Uani 1 1 d . . .
C18B C 0.09165(15) 0.82208(14) 0.14492(10) 0.0134(3) Uani 1 1 d . A .
C19B C 0.22042(16) 1.07740(14) 0.06976(11) 0.0170(4) Uani 1 1 d . . .
C20B C 0.31940(19) 1.06090(17) 0.04467(15) 0.0304(5) Uani 1 1 d . . .
H20D H 0.3745 1.0449 0.0835 0.046 Uiso 1 1 calc R . .
H20E H 0.3520 1.1219 0.0327 0.046 Uiso 1 1 calc R . .
H20F H 0.2952 1.0052 0.0017 0.046 Uiso 1 1 calc R . .
C21B C 0.1291(2) 1.09066(18) 0.00619(14) 0.0334(6) Uani 1 1 d . . .
H21D H 0.1032 1.0287 -0.0319 0.050 Uiso 1 1 calc R . .
H21E H 0.1583 1.1458 -0.0130 0.050 Uiso 1 1 calc R . .
H21F H 0.0676 1.1059 0.0229 0.050 Uiso 1 1 calc R . .
C22B C 0.2585(2) 1.17340(16) 0.12968(14) 0.0318(5) Uani 1 1 d . . .
H22D H 0.3118 1.1631 0.1722 0.048 Uiso 1 1 calc R . .
H22E H 0.1948 1.1905 0.1428 0.048 Uiso 1 1 calc R . .
H22F H 0.2935 1.2282 0.1125 0.048 Uiso 1 1 calc R . .
C23B C 0.02336(15) 0.91514(14) 0.22841(10) 0.0147(3) Uani 1 1 d . A .
C24B C -0.06657(15) 0.83666(14) 0.28949(10) 0.0136(3) Uani 1 1 d . . .
C25B C -0.11901(15) 0.76715(15) 0.31936(11) 0.0171(4) Uani 1 1 d . A .
H25B H -0.1287 0.6971 0.3019 0.020 Uiso 1 1 calc R . .
C26B C -0.15627(17) 0.80526(16) 0.37577(11) 0.0207(4) Uani 1 1 d . . .
H26B H -0.1917 0.7603 0.3979 0.025 Uiso 1 1 calc R A .
C27B C -0.14292(18) 0.90839(16) 0.40094(12) 0.0239(4) Uani 1 1 d . A .
H27B H -0.1698 0.9314 0.4397 0.029 Uiso 1 1 calc R . .
C28B C -0.09191(17) 0.97805(16) 0.37127(12) 0.0223(4) Uani 1 1 d . . .
H28B H -0.0838 1.0480 0.3882 0.027 Uiso 1 1 calc R A .
C29B C -0.05321(15) 0.93969(14) 0.31520(11) 0.0159(4) Uani 1 1 d . A .
C30B C 0.03521(12) 1.0957(3) 0.29098(12) 0.0124(5) Uani 0.5470(2) 1 d PDU A 1
H30C H -0.0030 1.1305 0.3192 0.015 Uiso 0.5470(2) 1 d PR A 1
H30D H 0.0227 1.1145 0.2454 0.015 Uiso 0.5470(2) 1 d PR A 1
C31B C 0.16171(12) 1.12724(19) 0.33251(10) 0.0178(6) Uani 0.5470(2) 1 d PDU A 1
H31C H 0.2031 1.0959 0.3027 0.021 Uiso 0.5470(2) 1 calc PR A 1
H31D H 0.1875 1.2009 0.3429 0.021 Uiso 0.5470(2) 1 calc PR A 1
C32B C 0.18154(9) 1.0917(2) 0.40474(10) 0.0238(6) Uani 0.5470(2) 1 d PDU A 1
H32C H 0.1318 1.1148 0.4311 0.029 Uiso 0.5470(2) 1 calc PR A 1
H32D H 0.1659 1.0176 0.3944 0.029 Uiso 0.5470(2) 1 calc PR A 1
C33B C 0.30427(12) 1.1362(2) 0.45166(10) 0.0263(9) Uani 0.5470(2) 1 d PDU A 1
H33C H 0.3154 1.1260 0.5013 0.032 Uiso 0.5470(2) 1 calc PR A 1
H33D H 0.3237 1.2090 0.4547 0.032 Uiso 0.5470(2) 1 calc PR A 1
C34B C 0.37906(16) 1.0819(3) 0.4156(2) 0.0345(8) Uani 0.5470(2) 1 d PDU A 1
H34D H 0.3460 1.0099 0.3994 0.052 Uiso 0.5470(2) 1 calc PR A 1
H34E H 0.4524 1.0931 0.4507 0.052 Uiso 0.5470(2) 1 calc PR A 1
H34F H 0.3858 1.1088 0.3739 0.052 Uiso 0.5470(2) 1 calc PR A 1
C30C C 0.08310(16) 1.1113(7) 0.3235(2) 0.0124(5) Uani 0.0448(5) 1 d PDU A 2
H30E H 0.0279 1.1492 0.3257 0.015 Uiso 0.0448(5) 1 d PR A 2
H30F H 0.1155 1.1291 0.2877 0.015 Uiso 0.0448(5) 1 d PR A 2
C31C C 0.17390(13) 1.1158(5) 0.39562(17) 0.0178(6) Uani 0.0448(5) 1 d PDU A 2
H31E H 0.1830 1.1786 0.4315 0.021 Uiso 0.0448(5) 1 calc PR A 2
H31F H 0.1525 1.0584 0.4161 0.021 Uiso 0.0448(5) 1 calc PR A 2
C32C C 0.28435(15) 1.1120(3) 0.37810(17) 0.0238(6) Uani 0.0448(5) 1 d PDU A 2
H32E H 0.2720 1.0559 0.3361 0.029 Uiso 0.0448(5) 1 calc PR A 2
H32F H 0.3128 1.1753 0.3661 0.029 Uiso 0.0448(5) 1 calc PR A 2
C33C C 0.36928(19) 1.0968(4) 0.4465(2) 0.0263(9) Uani 0.0448(5) 1 d PDU A 2
H33E H 0.4282 1.1585 0.4693 0.032 Uiso 0.0448(5) 1 calc PR A 2
H33F H 0.4037 1.0411 0.4326 0.032 Uiso 0.0448(5) 1 calc PR A 2
C34C C 0.3057(5) 1.0722(12) 0.5006(4) 0.0345(8) Uani 0.0448(5) 1 d PDU A 2
H34G H 0.3001 1.1347 0.5298 0.052 Uiso 0.0448(5) 1 calc PR A 2
H34H H 0.3457 1.0349 0.5325 0.052 Uiso 0.0448(5) 1 calc PR A 2
H34I H 0.2316 1.0316 0.4736 0.052 Uiso 0.0448(5) 1 calc PR A 2
C30D C 0.06048(16) 1.0984(3) 0.29382(13) 0.0124(5) Uani 0.4082(5) 1 d PDU A 3
H30G H 0.0129 1.1263 0.3177 0.015 Uiso 0.4082(5) 1 d PR A 3
H30H H 0.0504 1.1205 0.2495 0.015 Uiso 0.4082(5) 1 d PR A 3
C31D C 0.14902(13) 1.1341(2) 0.37030(12) 0.0178(6) Uani 0.4082(5) 1 d PDU A 3
H31G H 0.1745 1.2080 0.3828 0.021 Uiso 0.4082(5) 1 calc PR A 3
H31H H 0.1170 1.1144 0.4074 0.021 Uiso 0.4082(5) 1 calc PR A 3
C32D C 0.24796(14) 1.0838(3) 0.36799(10) 0.0238(6) Uani 0.4082(5) 1 d PDU A 3
H32G H 0.2877 1.1121 0.3371 0.029 Uiso 0.4082(5) 1 calc PR A 3
H32H H 0.2208 1.0108 0.3477 0.029 Uiso 0.4082(5) 1 calc PR A 3
C33D C 0.32692(14) 1.1048(3) 0.44717(11) 0.0263(9) Uani 0.4082(5) 1 d PDU A 3
H33G H 0.3478 1.1776 0.4693 0.032 Uiso 0.4082(5) 1 calc PR A 3
H33H H 0.2896 1.0704 0.4768 0.032 Uiso 0.4082(5) 1 calc PR A 3
C34D C 0.4320(2) 1.0647(4) 0.44407(19) 0.0345(8) Uani 0.4082(5) 1 d PDU A 3
H34J H 0.4681 1.0989 0.4144 0.052 Uiso 0.4082(5) 1 calc PR A 3
H34K H 0.4107 0.9925 0.4227 0.052 Uiso 0.4082(5) 1 calc PR A 3
H34L H 0.4832 1.0777 0.4932 0.052 Uiso 0.4082(5) 1 calc PR A 3


_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
Hg Cl4 2.4775(5) . ?
Hg Cl1 2.4897(5) . ?
Hg Cl3 2.5108(5) . ?
Hg Cl2 2.5269(5) . ?
Cl1 Se1 3.4558(6) . ?
Cl2 Se2 3.6664(5) . ?
Se1 C18A 1.8837(18) . ?
Se1 N1A 2.0760(16) . ?
Se1 N3A 2.0975(16) . ?
N1A C1A 1.333(2) . ?
N1A C2A 1.386(2) . ?
N2A C1A 1.360(2) . ?
N2A C7A 1.395(2) . ?
N2A C8A 1.461(2) . ?
N3A C23A 1.336(2) . ?
N3A C24A 1.383(2) . ?
N4A C23A 1.357(2) . ?
N4A C29A 1.392(2) . ?
N4A C30A 1.469(2) . ?
C1A C13A 1.443(3) . ?
C2A C3A 1.392(3) . ?
C2A C7A 1.405(3) . ?
C3A C4A 1.385(3) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.401(3) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.384(3) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.397(3) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.528(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.521(3) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.535(3) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.516(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C18A 1.396(3) . ?
C13A C14A 1.403(3) . ?
C14A C15A 1.388(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.405(3) . ?
C15A C19A 1.529(3) . ?
C16A C17A 1.394(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.404(3) . ?
C17A C23A 1.451(3) . ?
C19A C21A 1.525(3) . ?
C19A C20A 1.527(3) . ?
C19A C22A 1.534(3) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C24A C25A 1.397(3) . ?
C24A C29A 1.398(3) . ?
C25A C26A 1.381(3) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.402(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.381(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.396(3) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.517(3) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.522(3) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.525(3) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.524(3) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
Se2 C18B 1.8836(18) . ?
Se2 N1B 2.0605(16) . ?
Se2 N3B 2.1375(16) . ?
N1B C1B 1.338(2) . ?
N1B C2B 1.381(2) . ?
N2B C1B 1.354(2) . ?
N2B C7B 1.394(2) . ?
N2B C8B 1.470(2) . ?
N3B C23B 1.329(2) . ?
N3B C24B 1.385(2) . ?
N4B C23B 1.356(2) . ?
N4B C29B 1.394(3) . ?
N4B C30B 1.441(4) . ?
N4B C30D 1.524(5) . ?
N4B C30C 1.795(8) . ?
C1B C13B 1.447(3) . ?
C2B C3B 1.395(3) . ?
C2B C7B 1.405(3) . ?
C3B C4B 1.379(3) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.403(3) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.387(3) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.394(3) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.523(3) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.523(3) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.529(3) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.516(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.399(3) . ?
C13B C18B 1.402(3) . ?
C14B C15B 1.391(3) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.397(3) . ?
C15B C19B 1.536(3) . ?
C16B C17B 1.403(3) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.396(3) . ?
C17B C23B 1.453(3) . ?
C19B C22B 1.528(3) . ?
C19B C20B 1.528(3) . ?
C19B C21B 1.534(3) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B C25B 1.394(3) . ?
C24B C29B 1.399(3) . ?
C25B C26B 1.386(3) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.399(3) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.384(3) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.393(3) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.5641(10) . ?
C30B H30C 0.9601 . ?
C30B H30D 0.9599 . ?
C30B H30E 0.9541 . ?
C30B H30F 1.0878 . ?
C30B H30G 0.7653 . ?
C30B H30H 0.9954 . ?
C31B C32B 1.5612(10) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C31B H30F 0.9303 . ?
C32B C33B 1.5599(10) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.5616(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C30C C31C 1.5644(11) . ?
C30C H30C 1.1712 . ?
C30C H30D 1.5390 . ?
C30C H30E 0.9601 . ?
C30C H30F 0.9599 . ?
C30C H30G 0.9458 . ?
C30C H30H 1.4401 . ?
C31C C32C 1.5643(11) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C33C 1.5643(11) . ?
C32C H32E 0.9900 . ?
C32C H32F 0.9900 . ?
C33C C34C 1.5643(11) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C H34G 0.9800 . ?
C34C H34H 0.9800 . ?
C34C H34I 0.9800 . ?
C30D C31D 1.5640(10) . ?
C30D H30C 1.1783 . ?
C30D H30D 1.0294 . ?
C30D H30E 1.0756 . ?
C30D H30F 0.8160 . ?
C30D H30G 0.9600 . ?
C30D H30H 0.9600 . ?
C31D C32D 1.5635(10) . ?
C31D H30F 1.5542 . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D C33D 1.5638(10) . ?
C32D H32G 0.9900 . ?
C32D H32H 0.9900 . ?
C33D C34D 1.5637(11) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 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
Cl4 Hg Cl1 106.722(17) . . ?
Cl4 Hg Cl3 109.411(17) . . ?
Cl1 Hg Cl3 116.722(18) . . ?
Cl4 Hg Cl2 116.087(16) . . ?
Cl1 Hg Cl2 104.760(17) . . ?
Cl3 Hg Cl2 103.444(16) . . ?
Hg Cl1 Se1 111.859(19) . . ?
Hg Cl2 Se2 109.774(15) . . ?
C18A Se1 N1A 79.78(7) . . ?
C18A Se1 N3A 79.48(7) . . ?
N1A Se1 N3A 159.16(6) . . ?
C18A Se1 Cl1 171.94(6) . . ?
N1A Se1 Cl1 104.50(4) . . ?
N3A Se1 Cl1 95.85(4) . . ?
C1A N1A C2A 107.83(15) . . ?
C1A N1A Se1 113.38(12) . . ?
C2A N1A Se1 138.79(13) . . ?
C1A N2A C7A 106.78(15) . . ?
C1A N2A C8A 127.95(16) . . ?
C7A N2A C8A 125.06(16) . . ?
C23A N3A C24A 107.46(15) . . ?
C23A N3A Se1 113.23(12) . . ?
C24A N3A Se1 138.09(13) . . ?
C23A N4A C29A 106.77(15) . . ?
C23A N4A C30A 127.04(15) . . ?
C29A N4A C30A 125.69(15) . . ?
N1A C1A N2A 111.20(16) . . ?
N1A C1A C13A 115.39(16) . . ?
N2A C1A C13A 133.40(17) . . ?
N1A C2A C3A 130.58(17) . . ?
N1A C2A C7A 107.21(16) . . ?
C3A C2A C7A 122.21(17) . . ?
C4A C3A C2A 116.09(18) . . ?
C4A C3A H3AA 122.0 . . ?
C2A C3A H3AA 122.0 . . ?
C3A C4A C5A 121.95(19) . . ?
C3A C4A H4AA 119.0 . . ?
C5A C4A H4AA 119.0 . . ?
C6A C5A C4A 122.24(18) . . ?
C6A C5A H5AA 118.9 . . ?
C4A C5A H5AA 118.9 . . ?
C5A C6A C7A 116.23(18) . . ?
C5A C6A H6AA 121.9 . . ?
C7A C6A H6AA 121.9 . . ?
N2A C7A C6A 131.72(18) . . ?
N2A C7A C2A 106.99(16) . . ?
C6A C7A C2A 121.28(17) . . ?
N2A C8A C9A 111.24(15) . . ?
N2A C8A H8AA 109.4 . . ?
C9A C8A H8AA 109.4 . . ?
N2A C8A H8AB 109.4 . . ?
C9A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
C10A C9A C8A 113.58(17) . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C9A C10A C11A 111.70(18) . . ?
C9A C10A H10A 109.3 . . ?
C11A C10A H10A 109.3 . . ?
C9A C10A H10B 109.3 . . ?
C11A C10A H10B 109.3 . . ?
H10A C10A H10B 107.9 . . ?
C12A C11A C10A 112.8(2) . . ?
C12A C11A H11A 109.0 . . ?
C10A C11A H11A 109.0 . . ?
C12A C11A H11B 109.0 . . ?
C10A C11A H11B 109.0 . . ?
H11A C11A H11B 107.8 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C18A C13A C14A 119.03(17) . . ?
C18A C13A C1A 112.18(16) . . ?
C14A C13A C1A 128.78(17) . . ?
C15A C14A C13A 121.17(17) . . ?
C15A C14A H14A 119.4 . . ?
C13A C14A H14A 119.4 . . ?
C14A C15A C16A 118.93(17) . . ?
C14A C15A C19A 121.21(17) . . ?
C16A C15A C19A 119.81(17) . . ?
C17A C16A C15A 121.07(17) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A H16A 119.5 . . ?
C16A C17A C18A 118.97(17) . . ?
C16A C17A C23A 129.12(17) . . ?
C18A C17A C23A 111.81(16) . . ?
C13A C18A C17A 120.80(16) . . ?
C13A C18A Se1 119.27(14) . . ?
C17A C18A Se1 119.91(13) . . ?
C21A C19A C20A 107.90(18) . . ?
C21A C19A C15A 110.06(16) . . ?
C20A C19A C15A 111.82(16) . . ?
C21A C19A C22A 110.1(2) . . ?
C20A C19A C22A 108.80(17) . . ?
C15A C19A C22A 108.17(16) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N3A C23A N4A 111.16(16) . . ?
N3A C23A C17A 115.48(16) . . ?
N4A C23A C17A 132.99(16) . . ?
N3A C24A C25A 130.51(18) . . ?
N3A C24A C29A 107.56(16) . . ?
C25A C24A C29A 121.86(17) . . ?
C26A C25A C24A 116.38(18) . . ?
C26A C25A H25A 121.8 . . ?
C24A C25A H25A 121.8 . . ?
C25A C26A C27A 121.71(18) . . ?
C25A C26A H26A 119.1 . . ?
C27A C26A H26A 119.1 . . ?
C28A C27A C26A 122.19(19) . . ?
C28A C27A H27A 118.9 . . ?
C26A C27A H27A 118.9 . . ?
C27A C28A C29A 116.37(19) . . ?
C27A C28A H28A 121.8 . . ?
C29A C28A H28A 121.8 . . ?
N4A C29A C28A 131.48(18) . . ?
N4A C29A C24A 106.98(15) . . ?
C28A C29A C24A 121.47(18) . . ?
N4A C30A C31A 113.67(15) . . ?
N4A C30A H30A 108.8 . . ?
C31A C30A H30A 108.8 . . ?
N4A C30A H30B 108.8 . . ?
C31A C30A H30B 108.8 . . ?
H30A C30A H30B 107.7 . . ?
C30A C31A C32A 113.32(16) . . ?
C30A C31A H31A 108.9 . . ?
C32A C31A H31A 108.9 . . ?
C30A C31A H31B 108.9 . . ?
C32A C31A H31B 108.9 . . ?
H31A C31A H31B 107.7 . . ?
C31A C32A C33A 113.79(17) . . ?
C31A C32A H32A 108.8 . . ?
C33A C32A H32A 108.8 . . ?
C31A C32A H32B 108.8 . . ?
C33A C32A H32B 108.8 . . ?
H32A C32A H32B 107.7 . . ?
C34A C33A C32A 113.14(17) . . ?
C34A C33A H33A 108.9 . . ?
C32A C33A H33A 108.9 . . ?
C34A C33A H33B 108.9 . . ?
C32A C33A H33B 108.9 . . ?
H33A C33A H33B 107.8 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C18B Se2 N1B 80.30(7) . . ?
C18B Se2 N3B 78.62(7) . . ?
N1B Se2 N3B 158.90(6) . . ?
C18B Se2 Cl2 168.16(5) . . ?
N1B Se2 Cl2 99.47(4) . . ?
N3B Se2 Cl2 100.98(4) . . ?
C1B N1B C2B 107.65(16) . . ?
C1B N1B Se2 113.41(12) . . ?
C2B N1B Se2 138.50(13) . . ?
C1B N2B C7B 106.82(15) . . ?
C1B N2B C8B 128.08(15) . . ?
C7B N2B C8B 124.96(16) . . ?
C23B N3B C24B 107.71(16) . . ?
C23B N3B Se2 112.47(12) . . ?
C24B N3B Se2 138.71(13) . . ?
C23B N4B C29B 106.55(16) . . ?
C23B N4B C30B 132.21(18) . . ?
C29B N4B C30B 121.07(17) . . ?
C23B N4B C30D 124.48(18) . . ?
C29B N4B C30D 126.78(18) . . ?
C30B N4B C30D 11.59(12) . . ?
C23B N4B C30C 131.37(19) . . ?
C29B N4B C30C 113.34(19) . . ?
C30B N4B C30C 22.88(17) . . ?
C30D N4B C30C 17.01(18) . . ?
N1B C1B N2B 111.26(16) . . ?
N1B C1B C13B 115.32(17) . . ?
N2B C1B C13B 133.40(17) . . ?
N1B C2B C3B 131.49(18) . . ?
N1B C2B C7B 107.33(15) . . ?
C3B C2B C7B 121.18(17) . . ?
C4B C3B C2B 117.05(18) . . ?
C4B C3B H3BA 121.5 . . ?
C2B C3B H3BA 121.5 . . ?
C3B C4B C5B 121.55(18) . . ?
C3B C4B H4BA 119.2 . . ?
C5B C4B H4BA 119.2 . . ?
C6B C5B C4B 122.18(18) . . ?
C6B C5B H5BA 118.9 . . ?
C4B C5B H5BA 118.9 . . ?
C5B C6B C7B 116.15(18) . . ?
C5B C6B H6BA 121.9 . . ?
C7B C6B H6BA 121.9 . . ?
N2B C7B C6B 131.15(17) . . ?
N2B C7B C2B 106.93(16) . . ?
C6B C7B C2B 121.87(17) . . ?
N2B C8B C9B 112.37(15) . . ?
N2B C8B H8BA 109.1 . . ?
C9B C8B H8BA 109.1 . . ?
N2B C8B H8BB 109.1 . . ?
C9B C8B H8BB 109.1 . . ?
H8BA C8B H8BB 107.9 . . ?
C8B C9B C10B 114.83(16) . . ?
C8B C9B H9BA 108.6 . . ?
C10B C9B H9BA 108.6 . . ?
C8B C9B H9BB 108.6 . . ?
C10B C9B H9BB 108.6 . . ?
H9BA C9B H9BB 107.5 . . ?
C9B C10B C11B 112.24(17) . . ?
C9B C10B H10C 109.2 . . ?
C11B C10B H10C 109.2 . . ?
C9B C10B H10D 109.2 . . ?
C11B C10B H10D 109.2 . . ?
H10C C10B H10D 107.9 . . ?
C12B C11B C10B 114.16(19) . . ?
C12B C11B H11C 108.7 . . ?
C10B C11B H11C 108.7 . . ?
C12B C11B H11D 108.7 . . ?
C10B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C18B 119.07(17) . . ?
C14B C13B C1B 128.89(17) . . ?
C18B C13B C1B 112.04(16) . . ?
C15B C14B C13B 121.36(18) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
C14B C15B C16B 118.68(17) . . ?
C14B C15B C19B 120.20(17) . . ?
C16B C15B C19B 121.10(17) . . ?
C15B C16B C17B 121.21(17) . . ?
C15B C16B H16B 119.4 . . ?
C17B C16B H16B 119.4 . . ?
C18B C17B C16B 119.05(17) . . ?
C18B C17B C23B 112.13(16) . . ?
C16B C17B C23B 128.81(17) . . ?
C17B C18B C13B 120.57(17) . . ?
C17B C18B Se2 120.67(14) . . ?
C13B C18B Se2 118.76(14) . . ?
C22B C19B C20B 107.60(18) . . ?
C22B C19B C21B 109.16(19) . . ?
C20B C19B C21B 109.24(19) . . ?
C22B C19B C15B 111.26(17) . . ?
C20B C19B C15B 110.97(16) . . ?
C21B C19B C15B 108.57(16) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N3B C23B N4B 111.43(17) . . ?
N3B C23B C17B 115.46(17) . . ?
N4B C23B C17B 133.10(17) . . ?
N3B C24B C25B 131.46(18) . . ?
N3B C24B C29B 107.21(16) . . ?
C25B C24B C29B 121.30(18) . . ?
C26B C25B C24B 116.73(18) . . ?
C26B C25B H25B 121.6 . . ?
C24B C25B H25B 121.6 . . ?
C25B C26B C27B 121.58(19) . . ?
C25B C26B H26B 119.2 . . ?
C27B C26B H26B 119.2 . . ?
C28B C27B C26B 122.2(2) . . ?
C28B C27B H27B 118.9 . . ?
C26B C27B H27B 118.9 . . ?
C27B C28B C29B 116.17(19) . . ?
C27B C28B H28B 121.9 . . ?
C29B C28B H28B 121.9 . . ?
C28B C29B N4B 130.88(18) . . ?
C28B C29B C24B 122.02(18) . . ?
N4B C29B C24B 107.09(17) . . ?
N4B C30B C31B 107.67(19) . . ?
N4B C30B H30C 115.2 . . ?
C31B C30B H30C 108.8 . . ?
N4B C30B H30D 107.0 . . ?
C31B C30B H30D 108.6 . . ?
H30C C30B H30D 109.4 . . ?
N4B C30B H30E 134.9 . . ?
C31B C30B H30E 86.3 . . ?
H30C C30B H30E 24.9 . . ?
H30D C30B H30E 108.4 . . ?
N4B C30B H30F 117.7 . . ?
C31B C30B H30F 35.7 . . ?
H30C C30B H30F 123.3 . . ?
H30D C30B H30F 73.0 . . ?
H30E C30B H30F 98.8 . . ?
N4B C30B H30G 118.6 . . ?
C31B C30B H30G 100.5 . . ?
H30C C30B H30G 8.3 . . ?
H30D C30B H30G 113.8 . . ?
H30E C30B H30G 18.3 . . ?
H30F C30B H30G 117.0 . . ?
N4B C30B H30H 112.3 . . ?
C31B C30B H30H 89.0 . . ?
H30C C30B H30H 119.9 . . ?
H30D C30B H30H 19.7 . . ?
H30E C30B H30H 110.5 . . ?
H30F C30B H30H 53.4 . . ?
H30G C30B H30H 121.7 . . ?
C32B C31B C30B 108.10(9) . . ?
C32B C31B H31C 110.1 . . ?
C30B C31B H31C 110.1 . . ?
C32B C31B H31D 110.1 . . ?
C30B C31B H31D 110.1 . . ?
H31C C31B H31D 108.4 . . ?
C32B C31B H30F 150.8 . . ?
C30B C31B H30F 43.0 . . ?
H31C C31B H30F 83.1 . . ?
H31D C31B H30F 88.8 . . ?
C33B C32B C31B 108.48(9) . . ?
C33B C32B H32C 110.0 . . ?
C31B C32B H32C 110.0 . . ?
C33B C32B H32D 110.0 . . ?
C31B C32B H32D 110.0 . . ?
H32C C32B H32D 108.4 . . ?
C32B C33B C34B 108.42(9) . . ?
C32B C33B H33C 110.0 . . ?
C34B C33B H33C 110.0 . . ?
C32B C33B H33D 110.0 . . ?
C34B C33B H33D 110.0 . . ?
H33C C33B H33D 108.4 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C31C C30C N4B 115.1(5) . . ?
C31C C30C H30C 125.3 . . ?
N4B C30C H30C 84.3 . . ?
C31C C30C H30D 163.7 . . ?
N4B C30C H30D 71.2 . . ?
H30C C30C H30D 69.1 . . ?
C31C C30C H30E 118.1 . . ?
N4B C30C H30E 103.1 . . ?
H30C C30C H30E 19.2 . . ?
H30D C30C H30E 72.7 . . ?
C31C C30C H30F 111.1 . . ?
N4B C30C H30F 99.6 . . ?
H30C C30C H30F 115.3 . . ?
H30D C30C H30F 52.5 . . ?
H30E C30C H30F 107.9 . . ?
C31C C30C H30G 128.0 . . ?
N4B C30C H30G 83.2 . . ?
H30C C30C H30G 2.7 . . ?
H30D C30C H30G 66.4 . . ?
H30E C30C H30G 20.0 . . ?
H30F C30C H30G 113.0 . . ?
C31C C30C H30H 151.3 . . ?
N4B C30C H30H 77.3 . . ?
H30C C30C H30H 80.1 . . ?
H30D C30C H30H 12.4 . . ?
H30E C30C H30H 81.1 . . ?
H30F C30C H30H 40.1 . . ?
H30G C30C H30H 77.5 . . ?
C32C C31C C30C 107.87(9) . . ?
C32C C31C H31E 110.1 . . ?
C30C C31C H31E 110.1 . . ?
C32C C31C H31F 110.1 . . ?
C30C C31C H31F 110.1 . . ?
H31E C31C H31F 108.4 . . ?
C33C C32C C31C 107.89(9) . . ?
C33C C32C H32E 110.1 . . ?
C31C C32C H32E 110.1 . . ?
C33C C32C H32F 110.1 . . ?
C31C C32C H32F 110.1 . . ?
H32E C32C H32F 108.4 . . ?
C32C C33C C34C 107.89(10) . . ?
C32C C33C H33E 110.1 . . ?
C34C C33C H33E 110.1 . . ?
C32C C33C H33F 110.1 . . ?
C34C C33C H33F 110.1 . . ?
H33E C33C H33F 108.4 . . ?
C33C C34C H34G 109.5 . . ?
C33C C34C H34H 109.5 . . ?
H34G C34C H34H 109.5 . . ?
C33C C34C H34I 109.5 . . ?
H34G C34C H34I 109.5 . . ?
H34H C34C H34I 109.5 . . ?
N4B C30D C31D 113.6(2) . . ?
N4B C30D H30C 97.4 . . ?
C31D C30D H30C 88.7 . . ?
N4B C30D H30D 97.8 . . ?
C31D C30D H30D 148.4 . . ?
H30C C30D H30D 90.2 . . ?
N4B C30D H30E 116.2 . . ?
C31D C30D H30E 74.4 . . ?
H30C C30D H30E 20.4 . . ?
H30D C30D H30E 95.0 . . ?
N4B C30D H30F 134.0 . . ?
C31D C30D H30F 74.2 . . ?
H30C C30D H30F 128.5 . . ?
H30D C30D H30F 82.1 . . ?
H30E C30D H30F 109.6 . . ?
N4B C30D H30G 99.3 . . ?
C31D C30D H30G 84.7 . . ?
H30C C30D H30G 4.0 . . ?
H30D C30D H30G 93.4 . . ?
H30E C30D H30G 17.5 . . ?
H30F C30D H30G 126.7 . . ?
N4B C30D H30H 108.2 . . ?
C31D C30D H30H 134.1 . . ?
H30C C30D H30H 104.2 . . ?
H30D C30D H30H 19.1 . . ?
H30E C30D H30H 103.7 . . ?
H30F C30D H30H 63.2 . . ?
H30G C30D H30H 106.9 . . ?
C32D C31D C30D 108.00(9) . . ?
C32D C31D H30F 92.6 . . ?
C30D C31D H30F 30.3 . . ?
C32D C31D H31G 110.1 . . ?
C30D C31D H31G 110.1 . . ?
H30F C31D H31G 92.5 . . ?
C32D C31D H31H 110.1 . . ?
C30D C31D H31H 110.1 . . ?
H30F C31D H31H 140.4 . . ?
H31G C31D H31H 108.4 . . ?
C31D C32D C33D 107.93(9) . . ?
C31D C32D H32G 110.1 . . ?
C33D C32D H32G 110.1 . . ?
C31D C32D H32H 110.1 . . ?
C33D C32D H32H 110.1 . . ?
H32G C32D H32H 108.4 . . ?
C34D C33D C32D 107.99(9) . . ?
C34D C33D H33G 110.1 . . ?
C32D C33D H33G 110.1 . . ?
C34D C33D H33H 110.1 . . ?
C32D C33D H33H 110.1 . . ?
H33G C33D H33H 108.4 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 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
Cl4 Hg Cl1 Se1 53.22(2) . . . . ?
Cl3 Hg Cl1 Se1 -69.44(2) . . . . ?
Cl2 Hg Cl1 Se1 176.865(16) . . . . ?
Cl4 Hg Cl2 Se2 132.710(15) . . . . ?
Cl1 Hg Cl2 Se2 15.30(2) . . . . ?
Cl3 Hg Cl2 Se2 -107.454(17) . . . . ?
Hg Cl1 Se1 C18A 158.6(4) . . . . ?
Hg Cl1 Se1 N1A -80.11(5) . . . . ?
Hg Cl1 Se1 N3A 104.40(5) . . . . ?
C18A Se1 N1A C1A 0.76(13) . . . . ?
N3A Se1 N1A C1A -4.9(3) . . . . ?
Cl1 Se1 N1A C1A -172.25(12) . . . . ?
C18A Se1 N1A C2A -178.2(2) . . . . ?
N3A Se1 N1A C2A 176.06(17) . . . . ?
Cl1 Se1 N1A C2A 8.76(19) . . . . ?
C18A Se1 N3A C23A -0.14(13) . . . . ?
N1A Se1 N3A C23A 5.6(3) . . . . ?
Cl1 Se1 N3A C23A 173.21(12) . . . . ?
C18A Se1 N3A C24A -165.40(19) . . . . ?
N1A Se1 N3A C24A -159.69(17) . . . . ?
Cl1 Se1 N3A C24A 7.96(18) . . . . ?
C2A N1A C1A N2A -0.2(2) . . . . ?
Se1 N1A C1A N2A -179.47(11) . . . . ?
C2A N1A C1A C13A 178.72(15) . . . . ?
Se1 N1A C1A C13A -0.6(2) . . . . ?
C7A N2A C1A N1A 0.0(2) . . . . ?
C8A N2A C1A N1A 174.79(16) . . . . ?
C7A N2A C1A C13A -178.63(19) . . . . ?
C8A N2A C1A C13A -3.8(3) . . . . ?
C1A N1A C2A C3A -179.16(19) . . . . ?
Se1 N1A C2A C3A -0.1(3) . . . . ?
C1A N1A C2A C7A 0.3(2) . . . . ?
Se1 N1A C2A C7A 179.31(14) . . . . ?
N1A C2A C3A C4A 179.08(18) . . . . ?
C7A C2A C3A C4A -0.3(3) . . . . ?
C2A C3A C4A C5A 0.2(3) . . . . ?
C3A C4A C5A C6A 0.1(3) . . . . ?
C4A C5A C6A C7A -0.2(3) . . . . ?
C1A N2A C7A C6A 179.06(19) . . . . ?
C8A N2A C7A C6A 4.1(3) . . . . ?
C1A N2A C7A C2A 0.20(19) . . . . ?
C8A N2A C7A C2A -174.81(16) . . . . ?
C5A C6A C7A N2A -178.68(19) . . . . ?
C5A C6A C7A C2A 0.0(3) . . . . ?
N1A C2A C7A N2A -0.3(2) . . . . ?
C3A C2A C7A N2A 179.21(17) . . . . ?
N1A C2A C7A C6A -179.30(16) . . . . ?
C3A C2A C7A C6A 0.2(3) . . . . ?
C1A N2A C8A C9A -77.9(2) . . . . ?
C7A N2A C8A C9A 96.0(2) . . . . ?
N2A C8A C9A C10A 175.40(17) . . . . ?
C8A C9A C10A C11A 175.10(19) . . . . ?
C9A C10A C11A C12A 171.5(2) . . . . ?
N1A C1A C13A C18A 0.0(2) . . . . ?
N2A C1A C13A C18A 178.54(19) . . . . ?
N1A C1A C13A C14A 179.33(18) . . . . ?
N2A C1A C13A C14A -2.1(3) . . . . ?
C18A C13A C14A C15A -1.0(3) . . . . ?
C1A C13A C14A C15A 179.63(18) . . . . ?
C13A C14A C15A C16A 0.9(3) . . . . ?
C13A C14A C15A C19A 178.28(17) . . . . ?
C14A C15A C16A C17A 0.3(3) . . . . ?
C19A C15A C16A C17A -177.17(17) . . . . ?
C15A C16A C17A C18A -1.2(3) . . . . ?
C15A C16A C17A C23A 174.93(18) . . . . ?
C14A C13A C18A C17A 0.1(3) . . . . ?
C1A C13A C18A C17A 179.50(16) . . . . ?
C14A C13A C18A Se1 -178.70(13) . . . . ?
C1A C13A C18A Se1 0.7(2) . . . . ?
C16A C17A C18A C13A 1.0(3) . . . . ?
C23A C17A C18A C13A -175.74(16) . . . . ?
C16A C17A C18A Se1 179.80(13) . . . . ?
C23A C17A C18A Se1 3.0(2) . . . . ?
N1A Se1 C18A C13A -0.81(14) . . . . ?
N3A Se1 C18A C13A 177.13(15) . . . . ?
Cl1 Se1 C18A C13A 121.9(4) . . . . ?
N1A Se1 C18A C17A -179.60(16) . . . . ?
N3A Se1 C18A C17A -1.66(14) . . . . ?
Cl1 Se1 C18A C17A -56.8(5) . . . . ?
C14A C15A C19A C21A 134.0(2) . . . . ?
C16A C15A C19A C21A -48.7(2) . . . . ?
C14A C15A C19A C20A 14.0(3) . . . . ?
C16A C15A C19A C20A -168.57(18) . . . . ?
C14A C15A C19A C22A -105.7(2) . . . . ?
C16A C15A C19A C22A 71.7(2) . . . . ?
C24A N3A C23A N4A -2.5(2) . . . . ?
Se1 N3A C23A N4A -172.25(11) . . . . ?
C24A N3A C23A C17A 171.52(15) . . . . ?
Se1 N3A C23A C17A 1.8(2) . . . . ?
C29A N4A C23A N3A 2.5(2) . . . . ?
C30A N4A C23A N3A 174.71(16) . . . . ?
C29A N4A C23A C17A -170.15(19) . . . . ?
C30A N4A C23A C17A 2.1(3) . . . . ?
C16A C17A C23A N3A -179.38(18) . . . . ?
C18A C17A C23A N3A -3.0(2) . . . . ?
C16A C17A C23A N4A -7.0(3) . . . . ?
C18A C17A C23A N4A 169.37(19) . . . . ?
C23A N3A C24A C25A -175.56(19) . . . . ?
Se1 N3A C24A C25A -9.8(3) . . . . ?
C23A N3A C24A C29A 1.5(2) . . . . ?
Se1 N3A C24A C29A 167.33(14) . . . . ?
N3A C24A C25A C26A 175.83(18) . . . . ?
C29A C24A C25A C26A -0.9(3) . . . . ?
C24A C25A C26A C27A 1.3(3) . . . . ?
C25A C26A C27A C28A -0.8(3) . . . . ?
C26A C27A C28A C29A -0.2(3) . . . . ?
C23A N4A C29A C28A 175.6(2) . . . . ?
C30A N4A C29A C28A 3.2(3) . . . . ?
C23A N4A C29A C24A -1.43(19) . . . . ?
C30A N4A C29A C24A -173.80(16) . . . . ?
C27A C28A C29A N4A -176.08(19) . . . . ?
C27A C28A C29A C24A 0.6(3) . . . . ?
N3A C24A C29A N4A 0.0(2) . . . . ?
C25A C24A C29A N4A 177.35(16) . . . . ?
N3A C24A C29A C28A -177.43(17) . . . . ?
C25A C24A C29A C28A 0.0(3) . . . . ?
C23A N4A C30A C31A 86.7(2) . . . . ?
C29A N4A C30A C31A -102.4(2) . . . . ?
N4A C30A C31A C32A 73.7(2) . . . . ?
C30A C31A C32A C33A -179.03(17) . . . . ?
C31A C32A C33A C34A -59.4(3) . . . . ?
Hg Cl2 Se2 C18B 149.0(3) . . . . ?
Hg Cl2 Se2 N1B 61.12(5) . . . . ?
Hg Cl2 Se2 N3B -124.11(4) . . . . ?
C18B Se2 N1B C1B -3.88(13) . . . . ?
N3B Se2 N1B C1B -1.5(2) . . . . ?
Cl2 Se2 N1B C1B 164.12(12) . . . . ?
C18B Se2 N1B C2B -175.0(2) . . . . ?
N3B Se2 N1B C2B -172.63(16) . . . . ?
Cl2 Se2 N1B C2B -7.02(19) . . . . ?
C18B Se2 N3B C23B -6.97(13) . . . . ?
N1B Se2 N3B C23B -9.4(2) . . . . ?
Cl2 Se2 N3B C23B -174.90(12) . . . . ?
C18B Se2 N3B C24B -172.90(19) . . . . ?
N1B Se2 N3B C24B -175.29(17) . . . . ?
Cl2 Se2 N3B C24B 19.16(19) . . . . ?
C2B N1B C1B N2B -1.0(2) . . . . ?
Se2 N1B C1B N2B -174.83(12) . . . . ?
C2B N1B C1B C13B 177.67(15) . . . . ?
Se2 N1B C1B C13B 3.8(2) . . . . ?
C7B N2B C1B N1B 0.8(2) . . . . ?
C8B N2B C1B N1B -174.91(16) . . . . ?
C7B N2B C1B C13B -177.49(19) . . . . ?
C8B N2B C1B C13B 6.8(3) . . . . ?
C1B N1B C2B C3B -178.46(19) . . . . ?
Se2 N1B C2B C3B -7.0(3) . . . . ?
C1B N1B C2B C7B 0.7(2) . . . . ?
Se2 N1B C2B C7B 172.20(14) . . . . ?
N1B C2B C3B C4B 178.82(19) . . . . ?
C7B C2B C3B C4B -0.3(3) . . . . ?
C2B C3B C4B C5B -0.1(3) . . . . ?
C3B C4B C5B C6B -0.4(3) . . . . ?
C4B C5B C6B C7B 1.3(3) . . . . ?
C1B N2B C7B C6B 177.19(19) . . . . ?
C8B N2B C7B C6B -6.9(3) . . . . ?
C1B N2B C7B C2B -0.33(19) . . . . ?
C8B N2B C7B C2B 175.56(16) . . . . ?
C5B C6B C7B N2B -178.92(18) . . . . ?
C5B C6B C7B C2B -1.7(3) . . . . ?
N1B C2B C7B N2B -0.24(19) . . . . ?
C3B C2B C7B N2B 179.05(16) . . . . ?
N1B C2B C7B C6B -178.04(16) . . . . ?
C3B C2B C7B C6B 1.2(3) . . . . ?
C1B N2B C8B C9B 74.3(2) . . . . ?
C7B N2B C8B C9B -100.7(2) . . . . ?
N2B C8B C9B C10B 57.2(2) . . . . ?
C8B C9B C10B C11B 176.12(18) . . . . ?
C9B C10B C11B C12B -179.8(2) . . . . ?
N1B C1B C13B C14B 177.65(18) . . . . ?
N2B C1B C13B C14B -4.1(3) . . . . ?
N1B C1B C13B C18B -1.3(2) . . . . ?
N2B C1B C13B C18B 176.93(19) . . . . ?
C18B C13B C14B C15B 2.3(3) . . . . ?
C1B C13B C14B C15B -176.65(18) . . . . ?
C13B C14B C15B C16B -2.6(3) . . . . ?
C13B C14B C15B C19B 178.77(17) . . . . ?
C14B C15B C16B C17B 1.7(3) . . . . ?
C19B C15B C16B C17B -179.67(17) . . . . ?
C15B C16B C17B C18B -0.5(3) . . . . ?
C15B C16B C17B C23B -179.45(18) . . . . ?
C16B C17B C18B C13B 0.2(3) . . . . ?
C23B C17B C18B C13B 179.28(16) . . . . ?
C16B C17B C18B Se2 -179.61(14) . . . . ?
C23B C17B C18B Se2 -0.5(2) . . . . ?
C14B C13B C18B C17B -1.0(3) . . . . ?
C1B C13B C18B C17B 178.06(16) . . . . ?
C14B C13B C18B Se2 178.76(14) . . . . ?
C1B C13B C18B Se2 -2.1(2) . . . . ?
N1B Se2 C18B C17B -176.96(16) . . . . ?
N3B Se2 C18B C17B 3.92(14) . . . . ?
Cl2 Se2 C18B C17B 93.2(3) . . . . ?
N1B Se2 C18B C13B 3.25(14) . . . . ?
N3B Se2 C18B C13B -175.88(15) . . . . ?
Cl2 Se2 C18B C13B -86.6(3) . . . . ?
C14B C15B C19B C22B -150.30(19) . . . . ?
C16B C15B C19B C22B 31.1(3) . . . . ?
C14B C15B C19B C20B -30.5(2) . . . . ?
C16B C15B C19B C20B 150.86(19) . . . . ?
C14B C15B C19B C21B 89.5(2) . . . . ?
C16B C15B C19B C21B -89.1(2) . . . . ?
C24B N3B C23B N4B 0.0(2) . . . . ?
Se2 N3B C23B N4B -170.26(12) . . . . ?
C24B N3B C23B C17B 179.01(16) . . . . ?
Se2 N3B C23B C17B 8.7(2) . . . . ?
C29B N4B C23B N3B 0.5(2) . . . . ?
C30B N4B C23B N3B 175.72(17) . . . . ?
C30D N4B C23B N3B 164.67(16) . . . . ?
C30C N4B C23B N3B 144.9(3) . . . . ?
C29B N4B C23B C17B -178.2(2) . . . . ?
C30B N4B C23B C17B -3.0(3) . . . . ?
C30D N4B C23B C17B -14.0(3) . . . . ?
C30C N4B C23B C17B -33.8(4) . . . . ?
C18B C17B C23B N3B -5.8(2) . . . . ?
C16B C17B C23B N3B 173.14(18) . . . . ?
C18B C17B C23B N4B 172.84(19) . . . . ?
C16B C17B C23B N4B -8.2(3) . . . . ?
C23B N3B C24B C25B -178.52(19) . . . . ?
Se2 N3B C24B C25B -12.2(3) . . . . ?
C23B N3B C24B C29B -0.6(2) . . . . ?
Se2 N3B C24B C29B 165.75(14) . . . . ?
N3B C24B C25B C26B 177.24(19) . . . . ?
C29B C24B C25B C26B -0.4(3) . . . . ?
C24B C25B C26B C27B 0.7(3) . . . . ?
C25B C26B C27B C28B -0.1(3) . . . . ?
C26B C27B C28B C29B -0.7(3) . . . . ?
C27B C28B C29B N4B -178.4(2) . . . . ?
C27B C28B C29B C24B 1.0(3) . . . . ?
C23B N4B C29B C28B 178.6(2) . . . . ?
C30B N4B C29B C28B 2.7(3) . . . . ?
C30D N4B C29B C28B 14.9(3) . . . . ?
C30C N4B C29B C28B 27.0(3) . . . . ?
C23B N4B C29B C24B -0.9(2) . . . . ?
C30B N4B C29B C24B -176.73(15) . . . . ?
C30D N4B C29B C24B -164.56(17) . . . . ?
C30C N4B C29B C24B -152.4(2) . . . . ?
N3B C24B C29B C28B -178.58(18) . . . . ?
C25B C24B C29B C28B -0.4(3) . . . . ?
N3B C24B C29B N4B 0.9(2) . . . . ?
C25B C24B C29B N4B 179.10(17) . . . . ?
C23B N4B C30B C31B -71.2(2) . . . . ?
C29B N4B C30B C31B 103.4(2) . . . . ?
C30D N4B C30B C31B -19.4(7) . . . . ?
C30C N4B C30B C31B 27.2(4) . . . . ?
N4B C30B C31B C32B -61.7(2) . . . . ?
C30B C31B C32B C33B -171.8(2) . . . . ?
C31B C32B C33B C34B -70.7(3) . . . . ?
C23B N4B C30C C31C -83.1(3) . . . . ?
C29B N4B C30C C31C 59.4(3) . . . . ?
C30B N4B C30C C31C 174.5(5) . . . . ?
C30D N4B C30C C31C -155.6(7) . . . . ?
N4B C30C C31C C32C 93.2(4) . . . . ?
C30C C31C C32C C33C -169.8(5) . . . . ?
C31C C32C C33C C34C 9.9(8) . . . . ?
C23B N4B C30D C31D -105.1(2) . . . . ?
C29B N4B C30D C31D 55.8(2) . . . . ?
C30B N4B C30D C31D 119.9(8) . . . . ?
C30C N4B C30D C31D 14.6(5) . . . . ?
N4B C30D C31D C32D 69.1(3) . . . . ?
C30D C31D C32D C33D -170.6(3) . . . . ?
C31D C32D C33D C34D -174.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.870
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1562920'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H41 N4 Se), Br4 Hg'
_chemical_formula_sum            'C68 H82 Br4 Hg N8 Se2'
_chemical_formula_weight         1689.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.667(4)
_cell_length_b                   13.680(4)
_cell_length_c                   19.826(5)
_cell_angle_alpha                71.363(4)
_cell_angle_beta                 72.335(4)
_cell_angle_gamma                83.772(4)
_cell_volume                     3346.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)

_cell_measurement_reflns_used    9931
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      30.127

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1668
_exptl_absorpt_coefficient_mu    5.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5617
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58608
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         30.56
_reflns_number_total             19660
_reflns_number_gt                15038
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Sir92 (Altomare et al. 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+5.3615P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19660
_refine_ls_number_parameters     825
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg -0.054235(11) 1.000596(11) 0.249095(8) 0.02601(4) Uani 1 1 d . . .
Br1 Br 0.07747(3) 0.97174(3) 0.13119(2) 0.03254(9) Uani 1 1 d . . .
Br2 Br -0.21073(3) 0.87217(3) 0.30521(2) 0.03491(9) Uani 1 1 d . . .
Br3 Br -0.12982(4) 1.18780(3) 0.21556(2) 0.04239(11) Uani 1 1 d . . .
Br4 Br 0.03182(4) 0.96217(6) 0.35457(3) 0.0720(2) Uani 1 1 d . . .
Se1 Se 0.03580(3) 0.40612(3) 0.120008(18) 0.02029(7) Uani 1 1 d . . .
N1A N 0.0996(2) 0.3907(2) 0.01404(16) 0.0206(6) Uani 1 1 d . A .
N2A N 0.1899(2) 0.4609(2) -0.10301(16) 0.0204(6) Uani 1 1 d . . .
N3A N -0.0051(2) 0.4746(2) 0.20594(16) 0.0239(6) Uani 1 1 d . A .
N4A N 0.0045(2) 0.6101(2) 0.24241(16) 0.0228(6) Uani 1 1 d . . .
C1A C 0.1521(3) 0.4732(3) -0.03433(19) 0.0204(7) Uani 1 1 d . A .
C2A C 0.1036(3) 0.3195(3) -0.02333(19) 0.0210(7) Uani 1 1 d . . .
C3A C 0.0623(3) 0.2214(3) 0.0011(2) 0.0251(8) Uani 1 1 d . A .
H3AA H 0.0239 0.1913 0.0513 0.030 Uiso 1 1 calc R . .
C4A C 0.0798(3) 0.1698(3) -0.0512(2) 0.0264(8) Uani 1 1 d . . .
H4AA H 0.0533 0.1024 -0.0364 0.032 Uiso 1 1 calc R A .
C5A C 0.1359(3) 0.2141(3) -0.1258(2) 0.0264(8) Uani 1 1 d . A .
H5AA H 0.1454 0.1764 -0.1602 0.032 Uiso 1 1 calc R . .
C6A C 0.1773(3) 0.3115(3) -0.1501(2) 0.0246(7) Uani 1 1 d . . .
H6AA H 0.2157 0.3413 -0.2003 0.030 Uiso 1 1 calc R A .
C7A C 0.1601(3) 0.3637(3) -0.09746(19) 0.0204(7) Uani 1 1 d . A .
C8A C 0.2543(6) 0.5352(9) -0.1664(6) 0.0215(15) Uani 0.546(7) 1 d PD A -1
H8AA H 0.2283 0.6041 -0.1695 0.026 Uiso 0.546(7) 1 d PR A -1
H8AB H 0.2444 0.5167 -0.2067 0.026 Uiso 0.546(7) 1 d PR A -1
C9A C 0.3658(6) 0.5326(7) -0.1669(4) 0.0224(17) Uani 0.546(7) 1 d PD A -1
H9AA H 0.3943 0.4624 -0.1651 0.027 Uiso 0.546(7) 1 calc PR A -1
H9AB H 0.3689 0.5466 -0.1216 0.027 Uiso 0.546(7) 1 calc PR A -1
C10A C 0.4326(6) 0.6101(8) -0.2347(5) 0.039(2) Uani 0.546(7) 1 d PD A -1
H10A H 0.3985 0.6788 -0.2416 0.047 Uiso 0.546(7) 1 calc PR A -1
H10B H 0.4398 0.5892 -0.2793 0.047 Uiso 0.546(7) 1 calc PR A -1
C11A C 0.5406(7) 0.6179(8) -0.2268(7) 0.063(3) Uani 0.546(7) 1 d PD A -1
H11A H 0.5817 0.6670 -0.2729 0.075 Uiso 0.546(7) 1 calc PR A -1
H11B H 0.5332 0.6466 -0.1855 0.075 Uiso 0.546(7) 1 calc PR A -1
C12A C 0.5975(8) 0.5179(9) -0.2126(9) 0.099(5) Uani 0.546(7) 1 d PD A -1
H12A H 0.6685 0.5303 -0.2164 0.148 Uiso 0.546(7) 1 calc PR A -1
H12B H 0.5971 0.4843 -0.2493 0.148 Uiso 0.546(7) 1 calc PR A -1
H12C H 0.5643 0.4732 -0.1626 0.148 Uiso 0.546(7) 1 calc PR A -1
C8C C 0.2436(8) 0.5336(12) -0.1761(8) 0.0215(15) Uani 0.454(7) 1 d PD A -2
H8CA H 0.2155 0.6013 -0.1770 0.026 Uiso 0.454(7) 1 d PR A -2
H8CB H 0.2406 0.5218 -0.2207 0.026 Uiso 0.454(7) 1 d PR A -2
C9C C 0.3582(7) 0.5301(9) -0.1853(5) 0.0224(17) Uani 0.454(7) 1 d PD A -2
H9CA H 0.3701 0.5430 -0.1421 0.027 Uiso 0.454(7) 1 calc PR A -2
H9CB H 0.3854 0.4603 -0.1863 0.027 Uiso 0.454(7) 1 calc PR A -2
C10C C 0.4156(8) 0.6092(10) -0.2559(6) 0.039(2) Uani 0.454(7) 1 d PD A -2
H10C H 0.3913 0.6790 -0.2531 0.047 Uiso 0.454(7) 1 calc PR A -2
H10D H 0.3991 0.5993 -0.2986 0.047 Uiso 0.454(7) 1 calc PR A -2
C11C C 0.5337(7) 0.6027(11) -0.2700(7) 0.063(3) Uani 0.454(7) 1 d PD A -2
H11C H 0.5578 0.5335 -0.2743 0.075 Uiso 0.454(7) 1 calc PR A -2
H11D H 0.5656 0.6540 -0.3182 0.075 Uiso 0.454(7) 1 calc PR A -2
C12C C 0.5705(11) 0.6211(17) -0.2120(10) 0.099(5) Uani 0.454(7) 1 d PD A -2
H12D H 0.6338 0.5812 -0.2087 0.148 Uiso 0.454(7) 1 calc PR A -2
H12E H 0.5179 0.5995 -0.1641 0.148 Uiso 0.454(7) 1 calc PR A -2
H12F H 0.5841 0.6947 -0.2250 0.148 Uiso 0.454(7) 1 calc PR A -2
C13A C 0.1572(3) 0.5561(3) -0.00465(19) 0.0201(7) Uani 1 1 d . . .
C14A C 0.2096(3) 0.6494(3) -0.0408(2) 0.0227(7) Uani 1 1 d . A .
H14A H 0.2456 0.6656 -0.0921 0.027 Uiso 1 1 calc R . .
C15A C 0.2099(3) 0.7184(3) -0.0030(2) 0.0236(7) Uani 1 1 d . . .
C16A C 0.1528(3) 0.6966(3) 0.0716(2) 0.0233(7) Uani 1 1 d . A .
H16A H 0.1504 0.7452 0.0973 0.028 Uiso 1 1 calc R . .
C17A C 0.0992(3) 0.6042(3) 0.10920(19) 0.0199(7) Uani 1 1 d . . .
C18A C 0.1036(3) 0.5330(3) 0.07032(19) 0.0194(7) Uani 1 1 d . A .
C19A C 0.2701(3) 0.8197(3) -0.0425(2) 0.0289(8) Uani 1 1 d . A .
C20A C 0.3504(3) 0.8146(3) -0.1145(3) 0.0409(11) Uani 1 1 d . . .
H20A H 0.3934 0.7526 -0.1041 0.061 Uiso 1 1 calc R A .
H20B H 0.3935 0.8760 -0.1351 0.061 Uiso 1 1 calc R . .
H20C H 0.3156 0.8119 -0.1505 0.061 Uiso 1 1 calc R . .
C21A C 0.1944(3) 0.9092(3) -0.0600(3) 0.0369(10) Uani 1 1 d . . .
H21A H 0.1608 0.8987 -0.0943 0.055 Uiso 1 1 calc R A .
H21B H 0.2318 0.9744 -0.0829 0.055 Uiso 1 1 calc R . .
H21C H 0.1425 0.9116 -0.0139 0.055 Uiso 1 1 calc R . .
C22A C 0.3266(4) 0.8396(4) 0.0081(3) 0.0444(11) Uani 1 1 d . . .
H22A H 0.3738 0.7819 0.0204 0.067 Uiso 1 1 calc R A .
H22B H 0.2764 0.8460 0.0538 0.067 Uiso 1 1 calc R . .
H22C H 0.3655 0.9036 -0.0177 0.067 Uiso 1 1 calc R . .
C23A C 0.0350(3) 0.5678(3) 0.18571(19) 0.0220(7) Uani 1 1 d . A .
C24A C -0.0659(3) 0.4540(3) 0.2787(2) 0.0270(8) Uani 1 1 d . . .
C25A C -0.1246(4) 0.3681(3) 0.3264(2) 0.0366(10) Uani 1 1 d . B .
H25A H -0.1301 0.3106 0.3108 0.044 Uiso 1 1 calc R . .
C26A C -0.1742(4) 0.3714(4) 0.3978(2) 0.0488(13) Uani 1 1 d . . .
H26A H -0.2144 0.3143 0.4322 0.059 Uiso 1 1 calc R B .
C27A C -0.1671(4) 0.4557(4) 0.4206(2) 0.0505(14) Uani 1 1 d . B .
H27A H -0.2025 0.4543 0.4702 0.061 Uiso 1 1 calc R . .
C28A C -0.1101(4) 0.5418(4) 0.3736(2) 0.0389(10) Uani 1 1 d . . .
H28A H -0.1057 0.5994 0.3894 0.047 Uiso 1 1 calc R B .
C29A C -0.0595(3) 0.5388(3) 0.3017(2) 0.0269(8) Uani 1 1 d . B .
C30A C 0.0328(8) 0.7116(12) 0.2418(7) 0.0307(9) Uani 0.509(5) 1 d PD B -1
H30A H -0.0163 0.7365 0.2790 0.037 Uiso 0.509(5) 1 d PR B -1
H30B H 0.0340 0.7595 0.1941 0.037 Uiso 0.509(5) 1 d PR B -1
C31A C 0.1400(6) 0.7071(7) 0.2502(4) 0.0365(14) Uani 0.509(5) 1 d PD B -1
H31A H 0.1853 0.6658 0.2198 0.044 Uiso 0.509(5) 1 calc PR B -1
H31B H 0.1677 0.7778 0.2312 0.044 Uiso 0.509(5) 1 calc PR B -1
C32A C 0.1408(7) 0.6607(9) 0.3290(5) 0.0512(18) Uani 0.509(5) 1 d PD B -1
H32A H 0.1081 0.5923 0.3486 0.061 Uiso 0.509(5) 1 calc PR B -1
H32B H 0.0984 0.7047 0.3583 0.061 Uiso 0.509(5) 1 calc PR B -1
C33A C 0.2486(8) 0.6473(10) 0.3411(7) 0.073(3) Uani 0.509(5) 1 d PD B -1
H33A H 0.2413 0.6263 0.3950 0.088 Uiso 0.509(5) 1 calc PR B -1
H33B H 0.2864 0.5916 0.3215 0.088 Uiso 0.509(5) 1 calc PR B -1
C34A C 0.3081(10) 0.7424(10) 0.3043(7) 0.077(3) Uani 0.509(5) 1 d PD B -1
H34A H 0.3665 0.7374 0.3242 0.115 Uiso 0.509(5) 1 calc PR B -1
H34B H 0.2642 0.8012 0.3133 0.115 Uiso 0.509(5) 1 calc PR B -1
H34C H 0.3333 0.7523 0.2507 0.115 Uiso 0.509(5) 1 calc PR B -1
C30C C 0.0233(9) 0.7132(13) 0.2429(8) 0.0307(9) Uani 0.491(5) 1 d PD B -2
H30C H -0.0425 0.7399 0.2647 0.037 Uiso 0.491(5) 1 d PR B -2
H30D H 0.0493 0.7583 0.1933 0.037 Uiso 0.491(5) 1 d PR B -2
C31C C 0.0918(6) 0.7152(7) 0.2897(5) 0.0365(14) Uani 0.491(5) 1 d PD B -2
H31C H 0.0858 0.7837 0.2977 0.044 Uiso 0.491(5) 1 calc PR B -2
H31D H 0.0683 0.6628 0.3389 0.044 Uiso 0.491(5) 1 calc PR B -2
C32C C 0.2024(7) 0.6940(9) 0.2539(5) 0.0512(18) Uani 0.491(5) 1 d PD B -2
H32C H 0.2243 0.7428 0.2031 0.061 Uiso 0.491(5) 1 calc PR B -2
H32D H 0.2092 0.6232 0.2497 0.061 Uiso 0.491(5) 1 calc PR B -2
C33C C 0.2745(9) 0.7047(12) 0.2991(6) 0.073(3) Uani 0.491(5) 1 d PD B -2
H33C H 0.3461 0.6923 0.2717 0.088 Uiso 0.491(5) 1 calc PR B -2
H33D H 0.2698 0.7769 0.3003 0.088 Uiso 0.491(5) 1 calc PR B -2
C34C C 0.2543(12) 0.6355(13) 0.3766(6) 0.077(3) Uani 0.491(5) 1 d PD B -2
H34D H 0.3089 0.6429 0.3972 0.115 Uiso 0.491(5) 1 calc PR B -2
H34E H 0.2525 0.5639 0.3772 0.115 Uiso 0.491(5) 1 calc PR B -2
H34F H 0.1880 0.6542 0.4068 0.115 Uiso 0.491(5) 1 calc PR B -2
Se2 Se 0.44011(3) 0.96333(4) 0.66444(3) 0.03966(11) Uani 1 1 d . . .
N1B N 0.5154(3) 0.9992(3) 0.7320(2) 0.0339(8) Uani 1 1 d . C .
N2B N 0.6480(3) 0.9667(3) 0.7795(2) 0.0368(9) Uani 1 1 d . . .
N3B N 0.4179(3) 0.9052(3) 0.5848(2) 0.0461(10) Uani 1 1 d . C .
N4B N 0.4863(3) 0.8257(4) 0.4992(2) 0.0516(11) Uani 1 1 d . . .
C1B C 0.6068(3) 0.9515(3) 0.7294(3) 0.0380(11) Uani 1 1 d . C .
C2B C 0.4952(3) 1.0489(3) 0.7851(2) 0.0334(9) Uani 1 1 d . . .
C3B C 0.4101(3) 1.1088(3) 0.8108(3) 0.0375(10) Uani 1 1 d . C .
H3BA H 0.3539 1.1234 0.7902 0.045 Uiso 1 1 calc R . .
C4B C 0.4129(3) 1.1453(3) 0.8680(3) 0.0437(12) Uani 1 1 d . . .
H4BA H 0.3569 1.1856 0.8873 0.052 Uiso 1 1 calc R C .
C5B C 0.4948(4) 1.1246(4) 0.8977(3) 0.0516(13) Uani 1 1 d . C .
H5BA H 0.4934 1.1516 0.9366 0.062 Uiso 1 1 calc R . .
C6B C 0.5791(3) 1.0661(4) 0.8729(3) 0.0469(12) Uani 1 1 d . . .
H6BA H 0.6352 1.0525 0.8937 0.056 Uiso 1 1 calc R C .
C7B C 0.5774(3) 1.0284(3) 0.8164(3) 0.0369(10) Uani 1 1 d . C .
C8B C 0.7448(7) 0.9208(7) 0.8054(5) 0.0320(18) Uani 0.571(7) 1 d PDU C -1
H8BA H 0.7708 0.9594 0.8289 0.038 Uiso 0.571(7) 1 d PR C -1
H8BB H 0.7936 0.9246 0.7582 0.038 Uiso 0.571(7) 1 d PR C -1
C9B C 0.7310(8) 0.8124(8) 0.8557(6) 0.054(2) Uani 0.571(7) 1 d PDU C -1
H9BA H 0.7158 0.7682 0.8292 0.065 Uiso 0.571(7) 1 calc PR C -1
H9BB H 0.7961 0.7871 0.8679 0.065 Uiso 0.571(7) 1 calc PR C -1
C10B C 0.6473(10) 0.8020(9) 0.9256(7) 0.077(4) Uani 0.571(7) 1 d PD C -1
H10E H 0.5808 0.8189 0.9139 0.092 Uiso 0.571(7) 1 calc PR C -1
H10F H 0.6579 0.8522 0.9493 0.092 Uiso 0.571(7) 1 calc PR C -1
C11B C 0.6424(8) 0.6910(7) 0.9815(6) 0.062(3) Uani 0.571(7) 1 d PD C -1
H11E H 0.7102 0.6733 0.9909 0.074 Uiso 0.571(7) 1 calc PR C -1
H11F H 0.5917 0.6913 1.0293 0.074 Uiso 0.571(7) 1 calc PR C -1
C12B C 0.6145(14) 0.6098(10) 0.9569(7) 0.102(4) Uani 0.571(7) 1 d PD C -1
H12G H 0.6148 0.5428 0.9945 0.154 Uiso 0.571(7) 1 calc PR C -1
H12H H 0.6643 0.6083 0.9098 0.154 Uiso 0.571(7) 1 calc PR C -1
H12I H 0.5457 0.6244 0.9501 0.154 Uiso 0.571(7) 1 calc PR C -1
C8D C 0.7403(11) 0.9278(10) 0.7860(8) 0.0320(18) Uani 0.429(7) 1 d PDU C -2
H8DA H 0.7480 0.9684 0.8156 0.038 Uiso 0.429(7) 1 d PR C -2
H8DB H 0.8001 0.9381 0.7439 0.038 Uiso 0.429(7) 1 d PR C -2
C9D C 0.7362(12) 0.8156(11) 0.8302(8) 0.054(2) Uani 0.429(7) 1 d PDU C -2
H9DA H 0.7198 0.7764 0.8009 0.065 Uiso 0.429(7) 1 calc PR C -2
H9DB H 0.8059 0.7937 0.8348 0.065 Uiso 0.429(7) 1 calc PR C -2
C10D C 0.6631(15) 0.7841(11) 0.9056(10) 0.077(4) Uani 0.429(7) 1 d PD C -2
H10G H 0.5957 0.8171 0.9029 0.092 Uiso 0.429(7) 1 calc PR C -2
H10H H 0.6875 0.8115 0.9382 0.092 Uiso 0.429(7) 1 calc PR C -2
C11D C 0.6468(11) 0.6644(10) 0.9433(7) 0.062(3) Uani 0.429(7) 1 d PD C -2
H11G H 0.6290 0.6352 0.9089 0.074 Uiso 0.429(7) 1 calc PR C -2
H11H H 0.7123 0.6319 0.9514 0.074 Uiso 0.429(7) 1 calc PR C -2
C12D C 0.5657(15) 0.6376(15) 1.0150(8) 0.102(4) Uani 0.429(7) 1 d PD C -2
H12J H 0.5379 0.5699 1.0244 0.154 Uiso 0.429(7) 1 calc PR C -2
H12K H 0.5106 0.6897 1.0132 0.154 Uiso 0.429(7) 1 calc PR C -2
H12L H 0.5947 0.6355 1.0550 0.154 Uiso 0.429(7) 1 calc PR C -2
C13B C 0.6415(3) 0.8947(3) 0.6754(3) 0.0382(11) Uani 1 1 d . . .
C14B C 0.7348(3) 0.8436(3) 0.6553(3) 0.0411(11) Uani 1 1 d . C .
H14B H 0.7854 0.8422 0.6796 0.049 Uiso 1 1 calc R . .
C15B C 0.7554(3) 0.7947(4) 0.6005(3) 0.0422(11) Uani 1 1 d . . .
C16B C 0.6825(4) 0.7976(4) 0.5649(3) 0.0447(12) Uani 1 1 d . C .
H16B H 0.6966 0.7653 0.5270 0.054 Uiso 1 1 calc R . .
C17B C 0.5873(3) 0.8477(4) 0.5838(3) 0.0426(11) Uani 1 1 d . . .
C18B C 0.5682(3) 0.8956(4) 0.6391(3) 0.0398(11) Uani 1 1 d . C .
C19B C 0.8582(4) 0.7345(4) 0.5832(3) 0.0457(12) Uani 1 1 d . C .
C20B C 0.9486(4) 0.8039(4) 0.5658(3) 0.0541(15) Uani 1 1 d . . .
H20D H 1.0130 0.7651 0.5547 0.081 Uiso 1 1 calc R C .
H20E H 0.9430 0.8270 0.6088 0.081 Uiso 1 1 calc R . .
H20F H 0.9476 0.8639 0.5227 0.081 Uiso 1 1 calc R . .
C21B C 0.8566(4) 0.6423(4) 0.6514(3) 0.0511(14) Uani 1 1 d . . .
H21D H 0.9197 0.6012 0.6414 0.077 Uiso 1 1 calc R C .
H21E H 0.7970 0.5996 0.6631 0.077 Uiso 1 1 calc R . .
H21F H 0.8521 0.6666 0.6937 0.077 Uiso 1 1 calc R . .
C22B C 0.8718(4) 0.6956(5) 0.5170(4) 0.0664(17) Uani 1 1 d . . .
H22D H 0.9383 0.6599 0.5068 0.100 Uiso 1 1 calc R C .
H22E H 0.8693 0.7542 0.4733 0.100 Uiso 1 1 calc R . .
H22F H 0.8166 0.6478 0.5281 0.100 Uiso 1 1 calc R . .
C23B C 0.5012(4) 0.8563(4) 0.5542(3) 0.0459(12) Uani 1 1 d . C .
C24B C 0.3444(4) 0.9061(4) 0.5493(3) 0.0483(13) Uani 1 1 d . . .
C25B C 0.2449(4) 0.9454(4) 0.5598(3) 0.0504(13) Uani 1 1 d . D .
H25B H 0.2149 0.9783 0.5969 0.060 Uiso 1 1 calc R . .
C26B C 0.1909(4) 0.9345(5) 0.5135(3) 0.0581(16) Uani 1 1 d . . .
H26B H 0.1228 0.9610 0.5190 0.070 Uiso 1 1 calc R D .
C27B C 0.2346(4) 0.8850(5) 0.4583(3) 0.0581(15) Uani 1 1 d . D .
H27B H 0.1955 0.8788 0.4277 0.070 Uiso 1 1 calc R . .
C28B C 0.3333(4) 0.8457(5) 0.4485(3) 0.0576(15) Uani 1 1 d . . .
H28B H 0.3636 0.8128 0.4114 0.069 Uiso 1 1 calc R D .
C29B C 0.3867(4) 0.8564(5) 0.4955(3) 0.0527(14) Uani 1 1 d . D .
C30B C 0.5520(5) 0.7767(5) 0.4478(3) 0.0344(14) Uani 0.693(5) 1 d PD D -1
H30E H 0.6220 0.7959 0.4365 0.041 Uiso 0.693(5) 1 d PR D -1
H30F H 0.5332 0.7967 0.4023 0.041 Uiso 0.693(5) 1 d PR D -1
C31B C 0.5411(5) 0.6621(5) 0.4837(4) 0.0457(17) Uani 0.693(5) 1 d PD D -1
H31E H 0.4729 0.6405 0.4864 0.055 Uiso 0.693(5) 1 calc PR D -1
H31F H 0.5468 0.6435 0.5349 0.055 Uiso 0.693(5) 1 calc PR D -1
C32B C 0.6247(7) 0.6075(6) 0.4385(4) 0.068(2) Uani 0.693(5) 1 d PD D -1
H32E H 0.6174 0.5328 0.4653 0.081 Uiso 0.693(5) 1 calc PR D -1
H32F H 0.6909 0.6280 0.4404 0.081 Uiso 0.693(5) 1 calc PR D -1
C33B C 0.6366(7) 0.6200(8) 0.3550(5) 0.080(3) Uani 0.693(5) 1 d PD D -1
H33E H 0.6635 0.6898 0.3252 0.096 Uiso 0.693(5) 1 calc PR D -1
H33F H 0.6897 0.5698 0.3397 0.096 Uiso 0.693(5) 1 calc PR D -1
C34B C 0.5499(9) 0.6071(7) 0.3353(5) 0.096(3) Uani 0.693(5) 1 d PD D -1
H34G H 0.5709 0.6036 0.2842 0.144 Uiso 0.693(5) 1 calc PR D -1
H34H H 0.5025 0.6656 0.3387 0.144 Uiso 0.693(5) 1 calc PR D -1
H34I H 0.5155 0.5431 0.3690 0.144 Uiso 0.693(5) 1 calc PR D -1
C30D C 0.5638(12) 0.7402(10) 0.4726(8) 0.0344(14) Uani 0.307(5) 1 d PD D -2
H30G H 0.6311 0.7691 0.4561 0.041 Uiso 0.307(5) 1 d PR D -2
H30H H 0.5501 0.7327 0.4299 0.041 Uiso 0.307(5) 1 d PR D -2
C31D C 0.5753(12) 0.6290(10) 0.5186(7) 0.0457(17) Uani 0.307(5) 1 d PD D -2
H31G H 0.5092 0.5997 0.5538 0.055 Uiso 0.307(5) 1 calc PR D -2
H31H H 0.6273 0.6212 0.5456 0.055 Uiso 0.307(5) 1 calc PR D -2
C32D C 0.6123(16) 0.5826(14) 0.4532(9) 0.068(2) Uani 0.307(5) 1 d PD D -2
H32G H 0.6040 0.5069 0.4748 0.081 Uiso 0.307(5) 1 calc PR D -2
H32H H 0.6870 0.5952 0.4317 0.081 Uiso 0.307(5) 1 calc PR D -2
C33D C 0.5634(15) 0.6178(14) 0.3862(9) 0.080(3) Uani 0.307(5) 1 d PD D -2
H33G H 0.5159 0.6767 0.3914 0.096 Uiso 0.307(5) 1 calc PR D -2
H33H H 0.6187 0.6419 0.3391 0.096 Uiso 0.307(5) 1 calc PR D -2
C34D C 0.507(2) 0.5341(16) 0.3824(11) 0.096(3) Uani 0.307(5) 1 d PD D -2
H34J H 0.4333 0.5412 0.4063 0.144 Uiso 0.307(5) 1 calc PR D -2
H34K H 0.5321 0.4671 0.4082 0.144 Uiso 0.307(5) 1 calc PR D -2
H34L H 0.5174 0.5388 0.3303 0.144 Uiso 0.307(5) 1 calc PR D -2


_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
Hg1 Br4 2.5864(8) . ?
Hg1 Br1 2.5966(6) . ?
Hg1 Br3 2.6119(8) . ?
Hg1 Br2 2.6497(7) . ?
Se1 C18A 1.882(3) . ?
Se1 N1A 2.086(3) . ?
Se1 N3A 2.103(3) . ?
Se1 Br3 3.5889(9) 1_545 ?
N1A C1A 1.332(4) . ?
N1A C2A 1.388(5) . ?
N2A C1A 1.360(4) . ?
N2A C7A 1.394(5) . ?
N2A C8A 1.448(9) . ?
N2A C8C 1.490(13) . ?
N3A C23A 1.333(5) . ?
N3A C24A 1.383(4) . ?
N4A C23A 1.360(5) . ?
N4A C29A 1.388(5) . ?
N4A C30C 1.465(18) . ?
N4A C30A 1.477(16) . ?
C1A C13A 1.450(5) . ?
C2A C3A 1.392(5) . ?
C2A C7A 1.402(5) . ?
C3A C4A 1.383(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.408(5) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.384(5) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.396(5) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.518(9) . ?
C8A H8AA 0.9601 . ?
C8A H8AB 0.9599 . ?
C8A H8CA 0.9922 . ?
C8A H8CB 1.2164 . ?
C9A C10A 1.522(9) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.549(11) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.487(12) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C8C C9C 1.518(11) . ?
C8C H8AA 1.0058 . ?
C8C H8AB 0.7111 . ?
C8C H8CA 0.9601 . ?
C8C H8CB 0.9600 . ?
C9C C10C 1.515(11) . ?
C9C H9CA 0.9900 . ?
C9C H9CB 0.9900 . ?
C10C C11C 1.550(11) . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C11C C12C 1.482(14) . ?
C11C H11C 0.9900 . ?
C11C H11D 0.9900 . ?
C12C H12D 0.9800 . ?
C12C H12E 0.9800 . ?
C12C H12F 0.9800 . ?
C13A C18A 1.391(5) . ?
C13A C14A 1.400(5) . ?
C14A C15A 1.381(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.398(5) . ?
C15A C19A 1.541(5) . ?
C16A C17A 1.399(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.409(5) . ?
C17A C23A 1.457(5) . ?
C19A C20A 1.531(6) . ?
C19A C21A 1.536(6) . ?
C19A C22A 1.538(7) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C24A C29A 1.393(6) . ?
C24A C25A 1.398(5) . ?
C25A C26A 1.385(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.388(7) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.385(7) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.395(5) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.516(10) . ?
C30A H30A 0.9601 . ?
C30A H30B 0.9600 . ?
C30A H30C 1.0754 . ?
C30A H30D 0.9436 . ?
C31A C32A 1.490(10) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.546(11) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.466(12) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C30C C31C 1.513(11) . ?
C30C H30C 0.9601 . ?
C30C H30D 0.9600 . ?
C31C C32C 1.503(10) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C32C C33C 1.564(11) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C33C C34C 1.485(12) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C34C H34D 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
Se2 C18B 1.894(4) . ?
Se2 N3B 2.088(5) . ?
Se2 N1B 2.112(4) . ?
Se2 Br2 3.6666(9) 2_576 ?
N1B C1B 1.339(6) . ?
N1B C2B 1.375(6) . ?
N2B C8D 1.341(15) . ?
N2B C1B 1.359(7) . ?
N2B C7B 1.403(6) . ?
N2B C8B 1.559(10) . ?
N3B C23B 1.337(6) . ?
N3B C24B 1.389(7) . ?
N4B C23B 1.360(7) . ?
N4B C29B 1.397(7) . ?
N4B C30B 1.430(8) . ?
N4B C30D 1.598(15) . ?
C1B C13B 1.456(7) . ?
C2B C7B 1.403(7) . ?
C2B C3B 1.408(6) . ?
C3B C4B 1.389(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.380(7) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.385(7) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.382(7) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.494(10) . ?
C8B H8BA 0.9601 . ?
C8B H8BB 0.9599 . ?
C8B H8DA 0.7503 . ?
C8B H8DB 1.1866 . ?
C9B C10B 1.483(11) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.562(11) . ?
C10B H10E 0.9900 . ?
C10B H10F 0.9900 . ?
C11B C12B 1.472(13) . ?
C11B H11E 0.9900 . ?
C11B H11F 0.9900 . ?
C12B H12G 0.9800 . ?
C12B H12H 0.9800 . ?
C12B H12I 0.9800 . ?
C8D C9D 1.501(12) . ?
C8D H8BA 1.2542 . ?
C8D H8BB 0.7763 . ?
C8D H8DA 0.9600 . ?
C8D H8DB 0.9601 . ?
C9D C10D 1.482(13) . ?
C9D H9DA 0.9900 . ?
C9D H9DB 0.9900 . ?
C10D C11D 1.577(13) . ?
C10D H10G 0.9900 . ?
C10D H10H 0.9900 . ?
C11D C12D 1.477(13) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D H12J 0.9800 . ?
C12D H12K 0.9800 . ?
C12D H12L 0.9800 . ?
C13B C18B 1.395(7) . ?
C13B C14B 1.396(6) . ?
C14B C15B 1.394(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(8) . ?
C15B C19B 1.551(6) . ?
C16B C17B 1.406(7) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.396(7) . ?
C17B C23B 1.445(7) . ?
C19B C22B 1.522(8) . ?
C19B C21B 1.524(7) . ?
C19B C20B 1.527(7) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B C25B 1.386(7) . ?
C24B C29B 1.392(8) . ?
C25B C26B 1.389(8) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.414(9) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.376(8) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.396(8) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.504(8) . ?
C30B H30E 0.9601 . ?
C30B H30F 0.9599 . ?
C30B H30G 1.1305 . ?
C30B H30H 0.7973 . ?
C31B C32B 1.512(10) . ?
C31B H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C31B H30H 1.1727 . ?
C32B C33B 1.567(10) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C33B C34B 1.399(11) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C30D C31D 1.523(12) . ?
C30D H30G 0.9601 . ?
C30D H30H 0.9599 . ?
C31D C32D 1.548(13) . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D C33D 1.581(14) . ?
C32D H32G 0.9900 . ?
C32D H32H 0.9900 . ?
C33D C34D 1.483(14) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 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
Br4 Hg1 Br1 109.85(3) . . ?
Br4 Hg1 Br3 112.96(2) . . ?
Br1 Hg1 Br3 109.209(17) . . ?
Br4 Hg1 Br2 104.27(2) . . ?
Br1 Hg1 Br2 113.214(18) . . ?
Br3 Hg1 Br2 107.32(2) . . ?
C18A Se1 N1A 79.66(13) . . ?
C18A Se1 N3A 79.60(13) . . ?
N1A Se1 N3A 159.19(11) . . ?
C18A Se1 Br3 171.03(10) . 1_545 ?
N1A Se1 Br3 103.39(8) . 1_545 ?
N3A Se1 Br3 96.88(8) . 1_545 ?
C1A N1A C2A 107.8(3) . . ?
C1A N1A Se1 113.0(2) . . ?
C2A N1A Se1 139.2(2) . . ?
C1A N2A C7A 107.0(3) . . ?
C1A N2A C8A 124.0(6) . . ?
C7A N2A C8A 128.8(6) . . ?
C1A N2A C8C 131.5(7) . . ?
C7A N2A C8C 121.2(7) . . ?
C8A N2A C8C 10.9(9) . . ?
C23A N3A C24A 107.7(3) . . ?
C23A N3A Se1 113.3(2) . . ?
C24A N3A Se1 139.0(3) . . ?
C23A N4A C29A 106.3(3) . . ?
C23A N4A C30C 129.5(6) . . ?
C29A N4A C30C 124.0(6) . . ?
C23A N4A C30A 127.4(6) . . ?
C29A N4A C30A 126.3(6) . . ?
C30C N4A C30A 4.9(8) . . ?
N1A C1A N2A 111.0(3) . . ?
N1A C1A C13A 115.6(3) . . ?
N2A C1A C13A 133.4(3) . . ?
N1A C2A C3A 131.1(3) . . ?
N1A C2A C7A 107.4(3) . . ?
C3A C2A C7A 121.5(3) . . ?
C4A C3A C2A 116.7(3) . . ?
C4A C3A H3AA 121.7 . . ?
C2A C3A H3AA 121.7 . . ?
C3A C4A C5A 122.0(3) . . ?
C3A C4A H4AA 119.0 . . ?
C5A C4A H4AA 119.0 . . ?
C6A C5A C4A 121.3(4) . . ?
C6A C5A H5AA 119.3 . . ?
C4A C5A H5AA 119.3 . . ?
C5A C6A C7A 116.9(3) . . ?
C5A C6A H6AA 121.5 . . ?
C7A C6A H6AA 121.5 . . ?
N2A C7A C6A 131.7(3) . . ?
N2A C7A C2A 106.8(3) . . ?
C6A C7A C2A 121.5(3) . . ?
N2A C8A C9A 114.5(7) . . ?
N2A C8A H8AA 110.8 . . ?
C9A C8A H8AA 107.9 . . ?
N2A C8A H8AB 101.2 . . ?
C9A C8A H8AB 113.8 . . ?
H8AA C8A H8AB 108.5 . . ?
N2A C8A H8CA 108.6 . . ?
C9A C8A H8CA 121.3 . . ?
H8AA C8A H8CA 16.0 . . ?
H8AB C8A H8CA 93.9 . . ?
N2A C8A H8CB 105.5 . . ?
C9A C8A H8CB 115.0 . . ?
H8AA C8A H8CB 102.6 . . ?
H8AB C8A H8CB 6.3 . . ?
H8CA C8A H8CB 88.2 . . ?
C8A C9A C10A 113.7(7) . . ?
C8A C9A H9AA 108.8 . . ?
C10A C9A H9AA 108.8 . . ?
C8A C9A H9AB 108.8 . . ?
C10A C9A H9AB 108.8 . . ?
H9AA C9A H9AB 107.7 . . ?
C9A C10A C11A 111.9(7) . . ?
C9A C10A H10A 109.2 . . ?
C11A C10A H10A 109.2 . . ?
C9A C10A H10B 109.2 . . ?
C11A C10A H10B 109.2 . . ?
H10A C10A H10B 107.9 . . ?
C12A C11A C10A 114.1(10) . . ?
C12A C11A H11A 108.7 . . ?
C10A C11A H11A 108.7 . . ?
C12A C11A H11B 108.7 . . ?
C10A C11A H11B 108.7 . . ?
H11A C11A H11B 107.6 . . ?
N2A C8C C9C 109.8(9) . . ?
N2A C8C H8AA 104.9 . . ?
C9C C8C H8AA 98.2 . . ?
N2A C8C H8AB 113.0 . . ?
C9C C8C H8AB 98.8 . . ?
H8AA C8C H8AB 129.6 . . ?
N2A C8C H8CA 107.4 . . ?
C9C C8C H8CA 111.0 . . ?
H8AA C8C H8CA 15.8 . . ?
H8AB C8C H8CA 116.5 . . ?
N2A C8C H8CB 118.8 . . ?
C9C C8C H8CB 102.5 . . ?
H8AA C8C H8CB 120.4 . . ?
H8AB C8C H8CB 9.3 . . ?
H8CA C8C H8CB 107.3 . . ?
C10C C9C C8C 112.0(9) . . ?
C10C C9C H9CA 109.2 . . ?
C8C C9C H9CA 109.2 . . ?
C10C C9C H9CB 109.2 . . ?
C8C C9C H9CB 109.2 . . ?
H9CA C9C H9CB 107.9 . . ?
C9C C10C C11C 113.5(9) . . ?
C9C C10C H10C 108.9 . . ?
C11C C10C H10C 108.9 . . ?
C9C C10C H10D 108.9 . . ?
C11C C10C H10D 108.9 . . ?
H10C C10C H10D 107.7 . . ?
C12C C11C C10C 115.1(10) . . ?
C12C C11C H11C 108.5 . . ?
C10C C11C H11C 108.5 . . ?
C12C C11C H11D 108.5 . . ?
C10C C11C H11D 108.5 . . ?
H11C C11C H11D 107.5 . . ?
C11C C12C H12D 109.5 . . ?
C11C C12C H12E 109.5 . . ?
H12D C12C H12E 109.5 . . ?
C11C C12C H12F 109.5 . . ?
H12D C12C H12F 109.5 . . ?
H12E C12C H12F 109.5 . . ?
C18A C13A C14A 119.5(3) . . ?
C18A C13A C1A 111.9(3) . . ?
C14A C13A C1A 128.6(3) . . ?
C15A C14A C13A 121.0(3) . . ?
C15A C14A H14A 119.5 . . ?
C13A C14A H14A 119.5 . . ?
C14A C15A C16A 119.2(3) . . ?
C14A C15A C19A 120.9(3) . . ?
C16A C15A C19A 119.9(3) . . ?
C15A C16A C17A 121.0(3) . . ?
C15A C16A H16A 119.5 . . ?
C17A C16A H16A 119.5 . . ?
C16A C17A C18A 118.7(3) . . ?
C16A C17A C23A 129.4(3) . . ?
C18A C17A C23A 111.9(3) . . ?
C13A C18A C17A 120.4(3) . . ?
C13A C18A Se1 119.8(3) . . ?
C17A C18A Se1 119.8(2) . . ?
C20A C19A C21A 109.6(4) . . ?
C20A C19A C22A 107.9(4) . . ?
C21A C19A C22A 109.2(4) . . ?
C20A C19A C15A 111.1(3) . . ?
C21A C19A C15A 109.0(3) . . ?
C22A C19A C15A 110.0(3) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N3A C23A N4A 111.2(3) . . ?
N3A C23A C17A 115.4(3) . . ?
N4A C23A C17A 133.4(3) . . ?
N3A C24A C29A 107.1(3) . . ?
N3A C24A C25A 131.3(4) . . ?
C29A C24A C25A 121.6(3) . . ?
C26A C25A C24A 116.2(4) . . ?
C26A C25A H25A 121.9 . . ?
C24A C25A H25A 121.9 . . ?
C25A C26A C27A 122.0(4) . . ?
C25A C26A H26A 119.0 . . ?
C27A C26A H26A 119.0 . . ?
C28A C27A C26A 122.3(4) . . ?
C28A C27A H27A 118.8 . . ?
C26A C27A H27A 118.8 . . ?
C27A C28A C29A 116.0(4) . . ?
C27A C28A H28A 122.0 . . ?
C29A C28A H28A 122.0 . . ?
N4A C29A C24A 107.7(3) . . ?
N4A C29A C28A 130.4(4) . . ?
C24A C29A C28A 121.9(4) . . ?
N4A C30A C31A 110.5(10) . . ?
N4A C30A H30A 112.0 . . ?
C31A C30A H30A 111.2 . . ?
N4A C30A H30B 107.5 . . ?
C31A C30A H30B 107.4 . . ?
H30A C30A H30B 108.0 . . ?
N4A C30A H30C 99.1 . . ?
C31A C30A H30C 138.7 . . ?
H30A C30A H30C 28.3 . . ?
H30B C30A H30C 89.4 . . ?
N4A C30A H30D 111.2 . . ?
C31A C30A H30D 95.3 . . ?
H30A C30A H30D 115.5 . . ?
H30B C30A H30D 12.3 . . ?
H30C C30A H30D 100.1 . . ?
C32A C31A C30A 112.0(8) . . ?
C32A C31A H31A 109.2 . . ?
C30A C31A H31A 109.2 . . ?
C32A C31A H31B 109.2 . . ?
C30A C31A H31B 109.2 . . ?
H31A C31A H31B 107.9 . . ?
C31A C32A C33A 114.8(8) . . ?
C31A C32A H32A 108.6 . . ?
C33A C32A H32A 108.6 . . ?
C31A C32A H32B 108.6 . . ?
C33A C32A H32B 108.6 . . ?
H32A C32A H32B 107.6 . . ?
C34A C33A C32A 112.1(10) . . ?
C34A C33A H33A 109.2 . . ?
C32A C33A H33A 109.2 . . ?
C34A C33A H33B 109.2 . . ?
C32A C33A H33B 109.2 . . ?
H33A C33A H33B 107.9 . . ?
N4A C30C C31C 114.7(10) . . ?
N4A C30C H30A 118.6 . . ?
C31C C30C H30A 74.9 . . ?
N4A C30C H30B 109.0 . . ?
C31C C30C H30B 120.7 . . ?
H30A C30C H30B 115.8 . . ?
N4A C30C H30C 106.0 . . ?
C31C C30C H30C 106.6 . . ?
H30A C30C H30C 31.8 . . ?
H30B C30C H30C 97.3 . . ?
N4A C30C H30D 111.1 . . ?
C31C C30C H30D 110.3 . . ?
H30A C30C H30D 121.6 . . ?
H30B C30C H30D 12.3 . . ?
H30C C30C H30D 107.7 . . ?
C32C C31C C30C 112.1(8) . . ?
C32C C31C H30A 145.1 . . ?
C30C C31C H30A 33.6 . . ?
C32C C31C H31C 109.2 . . ?
C30C C31C H31C 109.2 . . ?
H30A C31C H31C 86.5 . . ?
C32C C31C H31D 109.2 . . ?
C30C C31C H31D 109.2 . . ?
H30A C31C H31D 94.2 . . ?
H31C C31C H31D 107.9 . . ?
C31C C32C C33C 112.1(9) . . ?
C31C C32C H32C 109.2 . . ?
C33C C32C H32C 109.2 . . ?
C31C C32C H32D 109.2 . . ?
C33C C32C H32D 109.2 . . ?
H32C C32C H32D 107.9 . . ?
C34C C33C C32C 116.8(10) . . ?
C34C C33C H33C 108.1 . . ?
C32C C33C H33C 108.1 . . ?
C34C C33C H33D 108.1 . . ?
C32C C33C H33D 108.1 . . ?
H33C C33C H33D 107.3 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
H34D C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
C18B Se2 N3B 80.1(2) . . ?
C18B Se2 N1B 79.28(19) . . ?
N3B Se2 N1B 159.28(14) . . ?
C18B Se2 Br2 171.86(13) . 2_576 ?
N3B Se2 Br2 100.80(11) . 2_576 ?
N1B Se2 Br2 99.38(10) . 2_576 ?
C1B N1B C2B 107.7(4) . . ?
C1B N1B Se2 112.8(3) . . ?
C2B N1B Se2 139.1(3) . . ?
C8D N2B C1B 122.0(8) . . ?
C8D N2B C7B 131.6(8) . . ?
C1B N2B C7B 106.4(4) . . ?
C8D N2B C8B 12.7(8) . . ?
C1B N2B C8B 132.7(5) . . ?
C7B N2B C8B 120.5(5) . . ?
C23B N3B C24B 107.5(5) . . ?
C23B N3B Se2 112.6(4) . . ?
C24B N3B Se2 139.7(3) . . ?
C23B N4B C29B 106.8(4) . . ?
C23B N4B C30B 132.7(5) . . ?
C29B N4B C30B 120.3(5) . . ?
C23B N4B C30D 117.0(7) . . ?
C29B N4B C30D 133.0(8) . . ?
C30B N4B C30D 23.0(5) . . ?
N1B C1B N2B 111.4(4) . . ?
N1B C1B C13B 115.4(5) . . ?
N2B C1B C13B 133.2(4) . . ?
N1B C2B C7B 107.8(4) . . ?
N1B C2B C3B 131.3(4) . . ?
C7B C2B C3B 120.8(4) . . ?
C4B C3B C2B 116.3(4) . . ?
C4B C3B H3BA 121.8 . . ?
C2B C3B H3BA 121.8 . . ?
C5B C4B C3B 121.9(4) . . ?
C5B C4B H4BA 119.1 . . ?
C3B C4B H4BA 119.1 . . ?
C4B C5B C6B 122.5(5) . . ?
C4B C5B H5BA 118.7 . . ?
C6B C5B H5BA 118.7 . . ?
C7B C6B C5B 116.5(5) . . ?
C7B C6B H6BA 121.8 . . ?
C5B C6B H6BA 121.8 . . ?
C6B C7B N2B 131.3(4) . . ?
C6B C7B C2B 122.0(4) . . ?
N2B C7B C2B 106.7(4) . . ?
C9B C8B N2B 113.3(8) . . ?
C9B C8B H8BA 107.2 . . ?
N2B C8B H8BA 116.4 . . ?
C9B C8B H8BB 111.6 . . ?
N2B C8B H8BB 99.9 . . ?
H8BA C8B H8BB 108.2 . . ?
C9B C8B H8DA 127.3 . . ?
N2B C8B H8DA 89.8 . . ?
H8BA C8B H8DA 27.2 . . ?
H8BB C8B H8DA 109.7 . . ?
C9B C8B H8DB 119.9 . . ?
N2B C8B H8DB 93.8 . . ?
H8BA C8B H8DB 106.1 . . ?
H8BB C8B H8DB 8.6 . . ?
H8DA C8B H8DB 103.9 . . ?
C10B C9B C8B 113.1(9) . . ?
C10B C9B H9BA 109.0 . . ?
C8B C9B H9BA 109.0 . . ?
C10B C9B H9BB 109.0 . . ?
C8B C9B H9BB 109.0 . . ?
H9BA C9B H9BB 107.8 . . ?
C9B C10B C11B 112.4(9) . . ?
C9B C10B H10E 109.1 . . ?
C11B C10B H10E 109.1 . . ?
C9B C10B H10F 109.1 . . ?
C11B C10B H10F 109.1 . . ?
H10E C10B H10F 107.9 . . ?
C12B C11B C10B 114.8(11) . . ?
C12B C11B H11E 108.6 . . ?
C10B C11B H11E 108.6 . . ?
C12B C11B H11F 108.6 . . ?
C10B C11B H11F 108.6 . . ?
H11E C11B H11F 107.5 . . ?
N2B C8D C9D 112.6(11) . . ?
N2B C8D H8BA 113.0 . . ?
C9D C8D H8BA 96.5 . . ?
N2B C8D H8BB 134.7 . . ?
C9D C8D H8BB 95.7 . . ?
H8BA C8D H8BB 97.2 . . ?
N2B C8D H8DA 96.0 . . ?
C9D C8D H8DA 109.5 . . ?
H8BA C8D H8DA 17.9 . . ?
H8BB C8D H8DA 107.4 . . ?
N2B C8D H8DB 121.9 . . ?
C9D C8D H8DB 108.2 . . ?
H8BA C8D H8DB 101.2 . . ?
H8BB C8D H8DB 13.8 . . ?
H8DA C8D H8DB 107.5 . . ?
C10D C9D C8D 118.2(12) . . ?
C10D C9D H9DA 107.8 . . ?
C8D C9D H9DA 107.8 . . ?
C10D C9D H9DB 107.8 . . ?
C8D C9D H9DB 107.8 . . ?
H9DA C9D H9DB 107.1 . . ?
C9D C10D C11D 115.9(12) . . ?
C9D C10D H10G 108.3 . . ?
C11D C10D H10G 108.3 . . ?
C9D C10D H10H 108.3 . . ?
C11D C10D H10H 108.3 . . ?
H10G C10D H10H 107.4 . . ?
C12D C11D C10D 113.7(12) . . ?
C12D C11D H11G 108.8 . . ?
C10D C11D H11G 108.8 . . ?
C12D C11D H11H 108.8 . . ?
C10D C11D H11H 108.8 . . ?
H11G C11D H11H 107.7 . . ?
C11D C12D H12J 109.5 . . ?
C11D C12D H12K 109.5 . . ?
H12J C12D H12K 109.5 . . ?
C11D C12D H12L 109.5 . . ?
H12J C12D H12L 109.5 . . ?
H12K C12D H12L 109.5 . . ?
C18B C13B C14B 118.2(5) . . ?
C18B C13B C1B 112.2(4) . . ?
C14B C13B C1B 129.6(5) . . ?
C15B C14B C13B 121.5(5) . . ?
C15B C14B H14B 119.3 . . ?
C13B C14B H14B 119.3 . . ?
C16B C15B C14B 119.3(4) . . ?
C16B C15B C19B 121.3(5) . . ?
C14B C15B C19B 119.4(5) . . ?
C15B C16B C17B 120.9(5) . . ?
C15B C16B H16B 119.5 . . ?
C17B C16B H16B 119.5 . . ?
C18B C17B C16B 118.7(5) . . ?
C18B C17B C23B 112.5(4) . . ?
C16B C17B C23B 128.7(5) . . ?
C13B C18B C17B 121.3(4) . . ?
C13B C18B Se2 119.9(4) . . ?
C17B C18B Se2 118.8(4) . . ?
C22B C19B C21B 108.8(5) . . ?
C22B C19B C20B 108.2(4) . . ?
C21B C19B C20B 110.2(5) . . ?
C22B C19B C15B 111.9(5) . . ?
C21B C19B C15B 107.6(4) . . ?
C20B C19B C15B 110.2(4) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N3B C23B N4B 111.0(5) . . ?
N3B C23B C17B 115.9(5) . . ?
N4B C23B C17B 133.1(5) . . ?
C25B C24B N3B 131.5(5) . . ?
C25B C24B C29B 120.9(5) . . ?
N3B C24B C29B 107.7(4) . . ?
C24B C25B C26B 117.1(6) . . ?
C24B C25B H25B 121.5 . . ?
C26B C25B H25B 121.5 . . ?
C25B C26B C27B 121.9(5) . . ?
C25B C26B H26B 119.1 . . ?
C27B C26B H26B 119.1 . . ?
C28B C27B C26B 120.7(6) . . ?
C28B C27B H27B 119.6 . . ?
C26B C27B H27B 119.6 . . ?
C27B C28B C29B 117.0(6) . . ?
C27B C28B H28B 121.5 . . ?
C29B C28B H28B 121.5 . . ?
C24B C29B C28B 122.4(5) . . ?
C24B C29B N4B 107.0(5) . . ?
C28B C29B N4B 130.6(5) . . ?
N4B C30B C31B 107.5(5) . . ?
N4B C30B H30E 110.1 . . ?
C31B C30B H30E 109.9 . . ?
N4B C30B H30F 110.9 . . ?
C31B C30B H30F 110.1 . . ?
H30E C30B H30F 108.4 . . ?
N4B C30B H30G 107.7 . . ?
C31B C30B H30G 88.0 . . ?
H30E C30B H30G 24.8 . . ?
H30F C30B H30G 129.0 . . ?
N4B C30B H30H 139.7 . . ?
C31B C30B H30H 50.6 . . ?
H30E C30B H30H 109.5 . . ?
H30F C30B H30H 62.3 . . ?
H30G C30B H30H 104.9 . . ?
C30B C31B C32B 109.1(5) . . ?
C30B C31B H31E 109.9 . . ?
C32B C31B H31E 109.9 . . ?
C30B C31B H31F 109.9 . . ?
C32B C31B H31F 109.9 . . ?
H31E C31B H31F 108.3 . . ?
C30B C31B H30H 31.7 . . ?
C32B C31B H30H 88.0 . . ?
H31E C31B H30H 96.7 . . ?
H31F C31B H30H 141.0 . . ?
C31B C32B C33B 122.7(8) . . ?
C31B C32B H32E 106.7 . . ?
C33B C32B H32E 106.7 . . ?
C31B C32B H32F 106.7 . . ?
C33B C32B H32F 106.7 . . ?
H32E C32B H32F 106.6 . . ?
C34B C33B C32B 118.6(8) . . ?
C34B C33B H33E 107.7 . . ?
C32B C33B H33E 107.7 . . ?
C34B C33B H33F 107.7 . . ?
C32B C33B H33F 107.7 . . ?
H33E C33B H33F 107.1 . . ?
C31D C30D N4B 126.7(11) . . ?
C31D C30D H30E 129.7 . . ?
N4B C30D H30E 93.2 . . ?
C31D C30D H30F 137.6 . . ?
N4B C30D H30F 79.1 . . ?
H30E C30D H30F 71.3 . . ?
C31D C30D H30G 105.4 . . ?
N4B C30D H30G 105.8 . . ?
H30E C30D H30G 26.3 . . ?
H30F C30D H30G 96.5 . . ?
C31D C30D H30H 102.9 . . ?
N4B C30D H30H 107.9 . . ?
H30E C30D H30H 89.6 . . ?
H30F C30D H30H 35.1 . . ?
H30G C30D H30H 106.9 . . ?
C30D C31D C32D 97.1(10) . . ?
C30D C31D H31G 112.3 . . ?
C32D C31D H31G 112.3 . . ?
C30D C31D H31H 112.3 . . ?
C32D C31D H31H 112.3 . . ?
H31G C31D H31H 109.9 . . ?
C31D C32D C33D 121.5(14) . . ?
C31D C32D H32G 107.0 . . ?
C33D C32D H32G 107.0 . . ?
C31D C32D H32H 107.0 . . ?
C33D C32D H32H 107.0 . . ?
H32G C32D H32H 106.7 . . ?
C34D C33D C32D 112.9(14) . . ?
C34D C33D H33G 109.0 . . ?
C32D C33D H33G 109.0 . . ?
C34D C33D H33H 109.0 . . ?
C32D C33D H33H 109.0 . . ?
H33G C33D H33H 107.8 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 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
C18A Se1 N1A C1A -1.1(3) . . . . ?
N3A Se1 N1A C1A 3.6(5) . . . . ?
Br3 Se1 N1A C1A 170.2(2) 1_545 . . . ?
C18A Se1 N1A C2A 179.9(4) . . . . ?
N3A Se1 N1A C2A -175.4(3) . . . . ?
Br3 Se1 N1A C2A -8.7(4) 1_545 . . . ?
C18A Se1 N3A C23A -0.9(3) . . . . ?
N1A Se1 N3A C23A -5.6(5) . . . . ?
Br3 Se1 N3A C23A -172.5(2) 1_545 . . . ?
C18A Se1 N3A C24A 175.9(4) . . . . ?
N1A Se1 N3A C24A 171.2(4) . . . . ?
Br3 Se1 N3A C24A 4.3(4) 1_545 . . . ?
C2A N1A C1A N2A 0.9(4) . . . . ?
Se1 N1A C1A N2A -178.4(2) . . . . ?
C2A N1A C1A C13A -179.3(3) . . . . ?
Se1 N1A C1A C13A 1.4(4) . . . . ?
C7A N2A C1A N1A -0.6(4) . . . . ?
C8A N2A C1A N1A -176.9(5) . . . . ?
C8C N2A C1A N1A 173.1(7) . . . . ?
C7A N2A C1A C13A 179.7(4) . . . . ?
C8A N2A C1A C13A 3.4(7) . . . . ?
C8C N2A C1A C13A -6.6(9) . . . . ?
C1A N1A C2A C3A 179.7(4) . . . . ?
Se1 N1A C2A C3A -1.3(7) . . . . ?
C1A N1A C2A C7A -0.9(4) . . . . ?
Se1 N1A C2A C7A 178.1(3) . . . . ?
N1A C2A C3A C4A 179.4(4) . . . . ?
C7A C2A C3A C4A 0.1(5) . . . . ?
C2A C3A C4A C5A -0.6(6) . . . . ?
C3A C4A C5A C6A 0.8(6) . . . . ?
C4A C5A C6A C7A -0.6(5) . . . . ?
C1A N2A C7A C6A 179.9(4) . . . . ?
C8A N2A C7A C6A -4.1(7) . . . . ?
C8C N2A C7A C6A 5.4(8) . . . . ?
C1A N2A C7A C2A 0.0(4) . . . . ?
C8A N2A C7A C2A 176.1(5) . . . . ?
C8C N2A C7A C2A -174.4(6) . . . . ?
C5A C6A C7A N2A -179.7(4) . . . . ?
C5A C6A C7A C2A 0.1(5) . . . . ?
N1A C2A C7A N2A 0.5(4) . . . . ?
C3A C2A C7A N2A 180.0(3) . . . . ?
N1A C2A C7A C6A -179.3(3) . . . . ?
C3A C2A C7A C6A 0.1(5) . . . . ?
C1A N2A C8A C9A 78.3(10) . . . . ?
C7A N2A C8A C9A -97.2(9) . . . . ?
C8C N2A C8A C9A -145(6) . . . . ?
N2A C8A C9A C10A 179.1(8) . . . . ?
C8A C9A C10A C11A 170.4(9) . . . . ?
C9A C10A C11A C12A 56.2(14) . . . . ?
C1A N2A C8C C9C 87.1(12) . . . . ?
C7A N2A C8C C9C -100.0(11) . . . . ?
C8A N2A C8C C9C 37(5) . . . . ?
N2A C8C C9C C10C -175.1(10) . . . . ?
C8C C9C C10C C11C -176.0(12) . . . . ?
C9C C10C C11C C12C -61.3(17) . . . . ?
N1A C1A C13A C18A -0.9(5) . . . . ?
N2A C1A C13A C18A 178.8(4) . . . . ?
N1A C1A C13A C14A 177.1(3) . . . . ?
N2A C1A C13A C14A -3.2(7) . . . . ?
C18A C13A C14A C15A 0.7(5) . . . . ?
C1A C13A C14A C15A -177.2(4) . . . . ?
C13A C14A C15A C16A -3.0(6) . . . . ?
C13A C14A C15A C19A 178.4(3) . . . . ?
C14A C15A C16A C17A 2.7(6) . . . . ?
C19A C15A C16A C17A -178.7(3) . . . . ?
C15A C16A C17A C18A 0.0(5) . . . . ?
C15A C16A C17A C23A -179.2(4) . . . . ?
C14A C13A C18A C17A 2.0(5) . . . . ?
C1A C13A C18A C17A -179.7(3) . . . . ?
C14A C13A C18A Se1 -178.4(3) . . . . ?
C1A C13A C18A Se1 -0.1(4) . . . . ?
C16A C17A C18A C13A -2.4(5) . . . . ?
C23A C17A C18A C13A 176.9(3) . . . . ?
C16A C17A C18A Se1 178.0(3) . . . . ?
C23A C17A C18A Se1 -2.7(4) . . . . ?
N1A Se1 C18A C13A 0.7(3) . . . . ?
N3A Se1 C18A C13A -177.6(3) . . . . ?
Br3 Se1 C18A C13A -110.0(7) 1_545 . . . ?
N1A Se1 C18A C17A -179.7(3) . . . . ?
N3A Se1 C18A C17A 2.0(3) . . . . ?
Br3 Se1 C18A C17A 69.6(8) 1_545 . . . ?
C14A C15A C19A C20A -18.0(5) . . . . ?
C16A C15A C19A C20A 163.4(4) . . . . ?
C14A C15A C19A C21A 102.9(4) . . . . ?
C16A C15A C19A C21A -75.7(5) . . . . ?
C14A C15A C19A C22A -137.5(4) . . . . ?
C16A C15A C19A C22A 44.0(5) . . . . ?
C24A N3A C23A N4A 0.7(4) . . . . ?
Se1 N3A C23A N4A 178.5(2) . . . . ?
C24A N3A C23A C17A -178.1(3) . . . . ?
Se1 N3A C23A C17A -0.3(4) . . . . ?
C29A N4A C23A N3A -0.5(4) . . . . ?
C30C N4A C23A N3A -174.7(6) . . . . ?
C30A N4A C23A N3A 179.8(6) . . . . ?
C29A N4A C23A C17A 178.0(4) . . . . ?
C30C N4A C23A C17A 3.9(8) . . . . ?
C30A N4A C23A C17A -1.7(8) . . . . ?
C16A C17A C23A N3A -179.0(4) . . . . ?
C18A C17A C23A N3A 1.8(4) . . . . ?
C16A C17A C23A N4A 2.5(7) . . . . ?
C18A C17A C23A N4A -176.7(4) . . . . ?
C23A N3A C24A C29A -0.7(4) . . . . ?
Se1 N3A C24A C29A -177.6(3) . . . . ?
C23A N3A C24A C25A -179.8(5) . . . . ?
Se1 N3A C24A C25A 3.3(7) . . . . ?
N3A C24A C25A C26A 177.9(5) . . . . ?
C29A C24A C25A C26A -1.1(7) . . . . ?
C24A C25A C26A C27A 0.7(8) . . . . ?
C25A C26A C27A C28A 0.0(9) . . . . ?
C26A C27A C28A C29A -0.3(8) . . . . ?
C23A N4A C29A C24A 0.1(4) . . . . ?
C30C N4A C29A C24A 174.6(6) . . . . ?
C30A N4A C29A C24A 179.8(6) . . . . ?
C23A N4A C29A C28A 178.6(4) . . . . ?
C30C N4A C29A C28A -6.9(8) . . . . ?
C30A N4A C29A C28A -1.7(8) . . . . ?
N3A C24A C29A N4A 0.4(4) . . . . ?
C25A C24A C29A N4A 179.6(4) . . . . ?
N3A C24A C29A C28A -178.3(4) . . . . ?
C25A C24A C29A C28A 0.9(7) . . . . ?
C27A C28A C29A N4A -178.5(5) . . . . ?
C27A C28A C29A C24A -0.2(7) . . . . ?
C23A N4A C30A C31A -78.1(10) . . . . ?
C29A N4A C30A C31A 102.2(9) . . . . ?
C30C N4A C30A C31A 164(12) . . . . ?
N4A C30A C31A C32A -80.0(11) . . . . ?
C30A C31A C32A C33A 176.3(11) . . . . ?
C31A C32A C33A C34A 50.3(16) . . . . ?
C23A N4A C30C C31C -113.0(9) . . . . ?
C29A N4A C30C C31C 73.8(11) . . . . ?
C30A N4A C30C C31C -47(11) . . . . ?
N4A C30C C31C C32C 73.6(12) . . . . ?
C30C C31C C32C C33C 175.4(11) . . . . ?
C31C C32C C33C C34C 60.0(17) . . . . ?
C18B Se2 N1B C1B -5.7(3) . . . . ?
N3B Se2 N1B C1B -10.8(6) . . . . ?
Br2 Se2 N1B C1B -177.6(3) 2_576 . . . ?
C18B Se2 N1B C2B -176.5(4) . . . . ?
N3B Se2 N1B C2B 178.4(4) . . . . ?
Br2 Se2 N1B C2B 11.7(4) 2_576 . . . ?
C18B Se2 N3B C23B -3.0(3) . . . . ?
N1B Se2 N3B C23B 2.1(6) . . . . ?
Br2 Se2 N3B C23B 168.8(3) 2_576 . . . ?
C18B Se2 N3B C24B -177.9(5) . . . . ?
N1B Se2 N3B C24B -172.8(4) . . . . ?
Br2 Se2 N3B C24B -6.1(5) 2_576 . . . ?
C2B N1B C1B N2B 0.5(4) . . . . ?
Se2 N1B C1B N2B -173.1(3) . . . . ?
C2B N1B C1B C13B -179.7(3) . . . . ?
Se2 N1B C1B C13B 6.7(4) . . . . ?
C8D N2B C1B N1B -178.7(7) . . . . ?
C7B N2B C1B N1B 0.1(5) . . . . ?
C8B N2B C1B N1B 172.6(5) . . . . ?
C8D N2B C1B C13B 1.5(9) . . . . ?
C7B N2B C1B C13B -179.6(4) . . . . ?
C8B N2B C1B C13B -7.1(8) . . . . ?
C1B N1B C2B C7B -1.0(4) . . . . ?
Se2 N1B C2B C7B 170.1(3) . . . . ?
C1B N1B C2B C3B -179.0(4) . . . . ?
Se2 N1B C2B C3B -8.0(7) . . . . ?
N1B C2B C3B C4B 177.8(4) . . . . ?
C7B C2B C3B C4B -0.1(6) . . . . ?
C2B C3B C4B C5B 0.4(7) . . . . ?
C3B C4B C5B C6B -0.3(8) . . . . ?
C4B C5B C6B C7B -0.2(8) . . . . ?
C5B C6B C7B N2B -179.2(5) . . . . ?
C5B C6B C7B C2B 0.5(7) . . . . ?
C8D N2B C7B C6B -2.3(10) . . . . ?
C1B N2B C7B C6B 179.0(5) . . . . ?
C8B N2B C7B C6B 5.4(7) . . . . ?
C8D N2B C7B C2B 178.0(7) . . . . ?
C1B N2B C7B C2B -0.7(4) . . . . ?
C8B N2B C7B C2B -174.3(5) . . . . ?
N1B C2B C7B C6B -178.7(4) . . . . ?
C3B C2B C7B C6B -0.4(6) . . . . ?
N1B C2B C7B N2B 1.0(4) . . . . ?
C3B C2B C7B N2B 179.3(4) . . . . ?
C8D N2B C8B C9B -110(4) . . . . ?
C1B N2B C8B C9B -75.0(9) . . . . ?
C7B N2B C8B C9B 96.7(8) . . . . ?
N2B C8B C9B C10B -61.4(14) . . . . ?
C8B C9B C10B C11B -173.2(11) . . . . ?
C9B C10B C11B C12B -65.8(17) . . . . ?
C1B N2B C8D C9D -79.6(12) . . . . ?
C7B N2B C8D C9D 101.9(12) . . . . ?
C8B N2B C8D C9D 70(3) . . . . ?
N2B C8D C9D C10D -55(2) . . . . ?
C8D C9D C10D C11D 168.9(16) . . . . ?
C9D C10D C11D C12D -174.1(19) . . . . ?
N1B C1B C13B C18B -3.9(5) . . . . ?
N2B C1B C13B C18B 175.9(4) . . . . ?
N1B C1B C13B C14B 174.9(4) . . . . ?
N2B C1B C13B C14B -5.4(8) . . . . ?
C18B C13B C14B C15B 0.1(6) . . . . ?
C1B C13B C14B C15B -178.6(4) . . . . ?
C13B C14B C15B C16B 0.6(7) . . . . ?
C13B C14B C15B C19B -177.0(4) . . . . ?
C14B C15B C16B C17B -1.0(7) . . . . ?
C19B C15B C16B C17B 176.5(4) . . . . ?
C15B C16B C17B C18B 0.6(7) . . . . ?
C15B C16B C17B C23B -178.3(5) . . . . ?
C14B C13B C18B C17B -0.5(6) . . . . ?
C1B C13B C18B C17B 178.4(4) . . . . ?
C14B C13B C18B Se2 179.8(3) . . . . ?
C1B C13B C18B Se2 -1.3(5) . . . . ?
C16B C17B C18B C13B 0.1(7) . . . . ?
C23B C17B C18B C13B 179.2(4) . . . . ?
C16B C17B C18B Se2 179.9(3) . . . . ?
C23B C17B C18B Se2 -1.0(5) . . . . ?
N3B Se2 C18B C13B -178.1(4) . . . . ?
N1B Se2 C18B C13B 3.8(3) . . . . ?
Br2 Se2 C18B C13B 85.0(12) 2_576 . . . ?
N3B Se2 C18B C17B 2.1(4) . . . . ?
N1B Se2 C18B C17B -176.0(4) . . . . ?
Br2 Se2 C18B C17B -94.8(12) 2_576 . . . ?
C16B C15B C19B C22B 8.2(7) . . . . ?
C14B C15B C19B C22B -174.3(5) . . . . ?
C16B C15B C19B C21B -111.3(5) . . . . ?
C14B C15B C19B C21B 66.2(6) . . . . ?
C16B C15B C19B C20B 128.5(5) . . . . ?
C14B C15B C19B C20B -54.0(6) . . . . ?
C24B N3B C23B N4B 0.7(6) . . . . ?
Se2 N3B C23B N4B -175.9(3) . . . . ?
C24B N3B C23B C17B 179.8(4) . . . . ?
Se2 N3B C23B C17B 3.2(5) . . . . ?
C29B N4B C23B N3B -0.7(6) . . . . ?
C30B N4B C23B N3B 176.0(5) . . . . ?
C30D N4B C23B N3B -163.3(6) . . . . ?
C29B N4B C23B C17B -179.6(5) . . . . ?
C30B N4B C23B C17B -2.9(10) . . . . ?
C30D N4B C23B C17B 17.8(9) . . . . ?
C18B C17B C23B N3B -1.6(6) . . . . ?
C16B C17B C23B N3B 177.3(5) . . . . ?
C18B C17B C23B N4B 177.2(5) . . . . ?
C16B C17B C23B N4B -3.8(9) . . . . ?
C23B N3B C24B C25B 179.2(5) . . . . ?
Se2 N3B C24B C25B -5.8(9) . . . . ?
C23B N3B C24B C29B -0.4(5) . . . . ?
Se2 N3B C24B C29B 174.6(4) . . . . ?
N3B C24B C25B C26B 179.2(5) . . . . ?
C29B C24B C25B C26B -1.2(7) . . . . ?
C24B C25B C26B C27B 0.5(7) . . . . ?
C25B C26B C27B C28B -0.1(8) . . . . ?
C26B C27B C28B C29B 0.5(8) . . . . ?
C25B C24B C29B C28B 1.6(8) . . . . ?
N3B C24B C29B C28B -178.7(5) . . . . ?
C25B C24B C29B N4B -179.6(4) . . . . ?
N3B C24B C29B N4B 0.0(5) . . . . ?
C27B C28B C29B C24B -1.2(8) . . . . ?
C27B C28B C29B N4B -179.6(5) . . . . ?
C23B N4B C29B C24B 0.4(5) . . . . ?
C30B N4B C29B C24B -176.8(4) . . . . ?
C30D N4B C29B C24B 159.0(7) . . . . ?
C23B N4B C29B C28B 179.0(5) . . . . ?
C30B N4B C29B C28B 1.8(8) . . . . ?
C30D N4B C29B C28B -22.4(11) . . . . ?
C23B N4B C30B C31B 89.6(7) . . . . ?
C29B N4B C30B C31B -94.1(6) . . . . ?
C30D N4B C30B C31B 36.0(17) . . . . ?
N4B C30B C31B C32B -168.3(6) . . . . ?
C30B C31B C32B C33B -59.9(10) . . . . ?
C31B C32B C33B C34B -49.7(13) . . . . ?
C23B N4B C30D C31D 65.1(17) . . . . ?
C29B N4B C30D C31D -91.9(16) . . . . ?
C30B N4B C30D C31D -157(3) . . . . ?
N4B C30D C31D C32D 151.8(15) . . . . ?
C30D C31D C32D C33D -40.6(19) . . . . ?
C31D C32D C33D C34D -114(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3A H3AA Br1 0.95 3.04 3.591(4) 118.3 1_545
C8A H8AA Br3 0.96 3.00 3.930(11) 163.5 2_575
C8C H8CA Br3 0.96 2.95 3.886(16) 166.5 2_575
C25A H25A Br3 0.95 2.90 3.810(5) 160.9 1_545
C30A H30A Br2 0.96 3.08 3.889(13) 142.9 .
C30A H30B Br1 0.96 2.82 3.538(14) 132.4 .
C30C H30C Br2 0.96 2.85 3.781(15) 164.1 .
C30C H30D Br1 0.96 2.80 3.539(16) 134.3 .
C31C H31C Br4 0.99 2.94 3.909(9) 166.4 .
C3B H3BA Br2 0.95 3.09 4.007(5) 162.2 2_576
C8B H8BA Br1 0.96 2.78 3.668(10) 154.8 2_676
C8B H8BB Br4 0.96 2.91 3.726(9) 144.1 2_676
C8D H8DA Br1 0.96 3.16 3.931(16) 138.6 2_676
C8D H8DB Br4 0.96 2.68 3.578(13) 155.2 2_676
C30B H30E Br2 0.96 2.87 3.634(6) 136.8 1_655
C30D H30G Br2 0.96 3.11 3.865(14) 137.1 1_655

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.496
_refine_diff_density_min         -1.709
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_shelx_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1562916'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H42 N4'
_chemical_formula_sum            'C34 H42 N4'
_chemical_formula_weight         506.71

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

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

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

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

_cell_length_a                   11.6647(7)
_cell_length_b                   16.1563(9)
_cell_length_c                   16.5266(10)
_cell_angle_alpha                75.601(4)
_cell_angle_beta                 76.154(3)
_cell_angle_gamma                89.915(3)
_cell_volume                     2923.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9902
_cell_measurement_theta_min      2.829
_cell_measurement_theta_max      66.844

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.068
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5577
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19937
_diffrn_reflns_av_unetI/netI     0.1102
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.304
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_full        25.124
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             9832
_reflns_number_gt                7186
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Superflip (Palatinus et al. 2007)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_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)+(0.1843P)²+5.0650P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9832
_refine_ls_number_parameters     747
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.1166
_refine_ls_wR_factor_ref         0.3221
_refine_ls_wR_factor_gt          0.3022
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.5973(3) 0.9883(2) 0.1163(2) 0.0302(8) Uani 1 1 d . . . . .
N2A N 0.7381(2) 1.0704(2) 0.1367(2) 0.0287(8) Uani 1 1 d D . . . .
N3A N 0.6302(3) 0.6749(2) 0.1621(2) 0.0319(8) Uani 1 1 d . . . . .
N4A N 0.7902(3) 0.6105(2) 0.1951(2) 0.0295(8) Uani 1 1 d D . . . .
C1A C 0.7130(3) 0.8346(3) 0.1765(3) 0.0297(9) Uani 1 1 d . . . . .
H1AA H 0.673899 0.834862 0.132210 0.036 Uiso 1 1 calc R U . . .
C2A C 0.7320(4) 0.9113(3) 0.1981(3) 0.0311(9) Uani 1 1 d . . . . .
C3A C 0.7896(4) 0.9087(2) 0.2629(3) 0.0318(9) Uani 1 1 d . . . . .
H3AA H 0.798826 0.959871 0.279905 0.038 Uiso 1 1 calc R U . . .
C4A C 0.8341(4) 0.8353(3) 0.3039(3) 0.0337(9) Uani 1 1 d . . . . .
C5A C 0.8117(4) 0.7600(3) 0.2818(3) 0.0329(9) Uani 1 1 d . . . . .
H5AA H 0.839038 0.708035 0.310306 0.039 Uiso 1 1 calc R U . . .
C6A C 0.7505(4) 0.7587(3) 0.2191(3) 0.0303(9) Uani 1 1 d . . . . .
C7A C 0.9048(4) 0.8379(3) 0.3701(3) 0.0373(10) Uani 1 1 d . . . . .
C8A C 0.9945(5) 0.9161(3) 0.3362(4) 0.0498(13) Uani 1 1 d . . . . .
H8AA H 0.951995 0.968729 0.333376 0.075 Uiso 1 1 calc R U . . .
H8AB H 1.041836 0.916313 0.278543 0.075 Uiso 1 1 calc R U . . .
H8AC H 1.046681 0.913047 0.375239 0.075 Uiso 1 1 calc R U . . .
C9A C 0.8220(5) 0.8442(4) 0.4539(4) 0.0584(14) Uani 1 1 d . . . . .
H9AA H 0.765873 0.794011 0.476494 0.088 Uiso 1 1 calc R U . . .
H9AB H 0.778677 0.896240 0.443605 0.088 Uiso 1 1 calc R U . . .
H9AC H 0.868026 0.846479 0.495849 0.088 Uiso 1 1 calc R U . . .
C10A C 0.9754(6) 0.7583(4) 0.3872(4) 0.0590(15) Uani 1 1 d . . . . .
H10A H 0.920711 0.707423 0.413254 0.089 Uiso 1 1 calc R U . . .
H10B H 1.023990 0.763805 0.426638 0.089 Uiso 1 1 calc R U . . .
H10C H 1.026581 0.752533 0.332726 0.089 Uiso 1 1 calc R U . . .
C11A C 0.6888(4) 0.9896(3) 0.1508(3) 0.0305(9) Uani 1 1 d . . . . .
C12A C 0.5862(3) 1.0726(2) 0.0767(3) 0.0278(8) Uani 1 1 d . . . . .
C13A C 0.5093(4) 1.1096(3) 0.0269(3) 0.0328(9) Uani 1 1 d . . . . .
H13A H 0.450607 1.075391 0.016861 0.039 Uiso 1 1 calc R U . . .
C14A C 0.5205(4) 1.1976(3) -0.0076(3) 0.0328(9) Uani 1 1 d . . . . .
H14A H 0.468082 1.223830 -0.041028 0.039 Uiso 1 1 calc R U . . .
C15A C 0.6077(4) 1.2486(3) 0.0059(3) 0.0324(9) Uani 1 1 d . . . . .
H15A H 0.612544 1.308729 -0.018192 0.039 Uiso 1 1 calc R U . . .
C16A C 0.6869(4) 1.2137(3) 0.0535(3) 0.0322(9) Uani 1 1 d . . . . .
H16A H 0.746867 1.248037 0.061904 0.039 Uiso 1 1 calc R U . . .
C17A C 0.6741(3) 1.1255(2) 0.0883(3) 0.0293(9) Uani 1 1 d . . . . .
C18A C 0.8483(6) 1.1003(7) 0.1523(7) 0.0313(9) Uani 0.537(10) 1 d D . P A 1
H18A H 0.894676 1.140238 0.098741 0.038 Uiso 0.537(10) 1 calc R U P A 1
H18B H 0.896231 1.050661 0.166773 0.038 Uiso 0.537(10) 1 calc R U P A 1
C19A C 0.8257(6) 1.1460(9) 0.2260(8) 0.0338(14) Uani 0.537(10) 1 d D . P A 1
H19A H 0.779093 1.196449 0.211841 0.041 Uiso 0.537(10) 1 calc R U P A 1
H19B H 0.779885 1.106539 0.280138 0.041 Uiso 0.537(10) 1 calc R U P A 1
C20A C 0.9454(9) 1.1747(9) 0.2384(5) 0.042(2) Uani 0.537(10) 1 d D . P A 1
H20A H 0.992883 1.124449 0.251063 0.050 Uiso 0.537(10) 1 calc R U P A 1
H20B H 0.990308 1.215354 0.184781 0.050 Uiso 0.537(10) 1 calc R U P A 1
C21A C 0.9230(15) 1.2183(6) 0.3137(6) 0.064(3) Uani 0.537(10) 1 d D . P A 1
H21A H 0.850254 1.250086 0.314979 0.076 Uiso 0.537(10) 1 calc R U P A 1
H21B H 0.990086 1.259523 0.305359 0.076 Uiso 0.537(10) 1 calc R U P A 1
C22A C 0.9093(11) 1.1494(8) 0.3998(5) 0.070(3) Uani 0.537(10) 1 d D . P A 1
H22A H 0.977583 1.113897 0.395777 0.104 Uiso 0.537(10) 1 calc R U P A 1
H22B H 0.836751 1.113319 0.411445 0.104 Uiso 0.537(10) 1 calc R U P A 1
H22C H 0.904849 1.177365 0.446586 0.104 Uiso 0.537(10) 1 calc R U P A 1
C18C C 0.8453(6) 1.1025(8) 0.1547(8) 0.0313(9) Uani 0.463(10) 1 d D . P A 2
H18E H 0.886308 1.149409 0.105084 0.038 Uiso 0.463(10) 1 calc R U P A 2
H18F H 0.899914 1.055851 0.162533 0.038 Uiso 0.463(10) 1 calc R U P A 2
C19C C 0.8127(7) 1.1357(10) 0.2369(9) 0.0338(14) Uani 0.463(10) 1 d D . P A 2
H19E H 0.748088 1.175263 0.233337 0.041 Uiso 0.463(10) 1 calc R U P A 2
H19F H 0.784585 1.087055 0.288156 0.041 Uiso 0.463(10) 1 calc R U P A 2
C20C C 0.9226(11) 1.1829(11) 0.2455(6) 0.042(2) Uani 0.463(10) 1 d D . P A 2
H20E H 0.989746 1.145332 0.242803 0.050 Uiso 0.463(10) 1 calc R U P A 2
H20F H 0.945514 1.235060 0.197370 0.050 Uiso 0.463(10) 1 calc R U P A 2
C21C C 0.8939(15) 1.2077(11) 0.3324(8) 0.064(3) Uani 0.463(10) 1 d D . P A 2
H21E H 0.836423 1.252885 0.331172 0.076 Uiso 0.463(10) 1 calc R U P A 2
H21F H 0.857856 1.157244 0.379725 0.076 Uiso 0.463(10) 1 calc R U P A 2
C22C C 1.0082(12) 1.2406(10) 0.3487(8) 0.070(3) Uani 0.463(10) 1 d D . P A 2
H22G H 0.988974 1.258941 0.402333 0.104 Uiso 0.463(10) 1 calc R U P A 2
H22H H 1.045224 1.289162 0.300585 0.104 Uiso 0.463(10) 1 calc R U P A 2
H22I H 1.062923 1.194587 0.353389 0.104 Uiso 0.463(10) 1 calc R U P A 2
C23A C 0.7228(4) 0.6805(3) 0.1942(3) 0.0302(9) Uani 1 1 d . . . . .
C24A C 0.6386(4) 0.5982(3) 0.1385(3) 0.0312(9) Uani 1 1 d . . . . .
C25A C 0.5670(4) 0.5610(3) 0.0984(3) 0.0332(9) Uani 1 1 d . . . . .
H25A H 0.498760 0.587306 0.084689 0.040 Uiso 1 1 calc R U . . .
C26A C 0.5997(4) 0.4846(3) 0.0797(3) 0.0346(10) Uani 1 1 d . . . . .
H26A H 0.551794 0.457488 0.053464 0.042 Uiso 1 1 calc R U . . .
C27A C 0.7009(4) 0.4456(3) 0.0978(3) 0.0360(10) Uani 1 1 d . . . . .
H27A H 0.721143 0.393763 0.082069 0.043 Uiso 1 1 calc R U . . .
C28A C 0.7721(4) 0.4806(3) 0.1380(3) 0.0353(10) Uani 1 1 d . . . . .
H28A H 0.839848 0.453664 0.151966 0.042 Uiso 1 1 calc R U . . .
C29A C 0.7382(3) 0.5587(3) 0.1572(3) 0.0294(9) Uani 1 1 d . . . . .
C30A C 0.9052(4) 0.5962(4) 0.2173(4) 0.0340(11) Uani 0.662(6) 1 d D . P B 1
H30A H 0.948422 0.652313 0.205507 0.041 Uiso 0.662(6) 1 calc R U P B 1
H30B H 0.952680 0.563206 0.179547 0.041 Uiso 0.662(6) 1 calc R U P B 1
C31A C 0.8943(8) 0.5477(3) 0.3124(4) 0.0374(17) Uani 0.662(6) 1 d D . P B 1
H31A H 0.969885 0.554919 0.327893 0.045 Uiso 0.662(6) 1 calc R U P B 1
H31B H 0.831633 0.571583 0.350584 0.045 Uiso 0.662(6) 1 calc R U P B 1
C32A C 0.8634(7) 0.4516(3) 0.3249(4) 0.0463(16) Uani 0.662(6) 1 d D . P B 1
H32A H 0.928880 0.426788 0.290014 0.056 Uiso 0.662(6) 1 calc R U P B 1
H32B H 0.791051 0.444723 0.305310 0.056 Uiso 0.662(6) 1 calc R U P B 1
C33A C 0.8433(9) 0.4043(5) 0.4212(4) 0.117(5) Uani 0.662(6) 1 d D U P B 1
H33A H 0.846074 0.341814 0.427561 0.140 Uiso 0.662(6) 1 calc R U P B 1
H33B H 0.764396 0.415695 0.453597 0.140 Uiso 0.662(6) 1 calc R U P B 1
C34A C 0.9403(10) 0.4355(8) 0.4581(5) 0.103(4) Uani 0.662(6) 1 d D . P B 1
H34A H 1.018374 0.431093 0.421327 0.155 Uiso 0.662(6) 1 calc R U P B 1
H34B H 0.934368 0.399948 0.516589 0.155 Uiso 0.662(6) 1 calc R U P B 1
H34C H 0.929687 0.495290 0.459841 0.155 Uiso 0.662(6) 1 calc R U P B 1
C30C C 0.8967(6) 0.5876(8) 0.2273(7) 0.0340(11) Uani 0.338(6) 1 d D . P B 2
H30C H 0.939417 0.639982 0.228534 0.041 Uiso 0.338(6) 1 calc R U P B 2
H30D H 0.950500 0.558678 0.188378 0.041 Uiso 0.338(6) 1 calc R U P B 2
C31C C 0.8594(6) 0.5272(9) 0.3191(8) 0.0374(17) Uani 0.338(6) 1 d D . P B 2
H31C H 0.807078 0.556643 0.358218 0.045 Uiso 0.338(6) 1 calc R U P B 2
H31D H 0.815013 0.475485 0.317995 0.045 Uiso 0.338(6) 1 calc R U P B 2
C32C C 0.9707(9) 0.5012(7) 0.3523(6) 0.0463(16) Uani 0.338(6) 1 d D . P B 2
H32C H 0.983661 0.537622 0.389819 0.056 Uiso 0.338(6) 1 calc R U P B 2
H32D H 1.041026 0.509654 0.302983 0.056 Uiso 0.338(6) 1 calc R U P B 2
C33C C 0.9542(14) 0.4061(7) 0.4037(10) 0.117(5) Uani 0.338(6) 1 d D . P B 2
H33C H 1.028029 0.387690 0.420451 0.140 Uiso 0.338(6) 1 calc R U P B 2
H33D H 0.936334 0.370030 0.367269 0.140 Uiso 0.338(6) 1 calc R U P B 2
C34C C 0.8515(17) 0.3949(13) 0.4852(9) 0.103(4) Uani 0.338(6) 1 d D . P B 2
H34D H 0.840992 0.334680 0.517776 0.155 Uiso 0.338(6) 1 calc R U P B 2
H34E H 0.869910 0.430324 0.521323 0.155 Uiso 0.338(6) 1 calc R U P B 2
H34F H 0.778437 0.412707 0.468269 0.155 Uiso 0.338(6) 1 calc R U P B 2
N1B N 0.1368(3) 0.7441(2) 0.1555(2) 0.0329(8) Uani 1 1 d . . . . .
N2B N 0.2930(3) 0.7907(2) 0.1948(2) 0.0292(8) Uani 1 1 d D . . . .
N3B N 0.0981(3) 0.4519(2) 0.1142(2) 0.0298(8) Uani 1 1 d . . . . .
N4B N 0.2417(3) 0.36083(19) 0.1327(2) 0.0280(7) Uani 1 1 d D . . . .
C1B C 0.2163(3) 0.5762(3) 0.1724(3) 0.0284(8) Uani 1 1 d . . . . .
H1BA H 0.178545 0.598632 0.127321 0.034 Uiso 1 1 calc R U . . .
C2B C 0.2538(3) 0.6307(2) 0.2155(3) 0.0284(9) Uani 1 1 d . . . . .
C3B C 0.3149(4) 0.5965(3) 0.2792(3) 0.0339(9) Uani 1 1 d . . . . .
H3BA H 0.342585 0.633556 0.307917 0.041 Uiso 1 1 calc R U . . .
C4B C 0.3352(4) 0.5109(3) 0.3008(3) 0.0324(9) Uani 1 1 d . . . . .
C5B C 0.2913(4) 0.4572(3) 0.2598(3) 0.0314(9) Uani 1 1 d . . . . .
H5BA H 0.301001 0.397517 0.276543 0.038 Uiso 1 1 calc R U . . .
C6B C 0.2337(4) 0.4885(2) 0.1949(3) 0.0281(8) Uani 1 1 d . . . . .
C7B C 0.4065(5) 0.4732(3) 0.3677(3) 0.0396(10) Uani 1 1 d . . . . .
C8B C 0.4753(5) 0.5441(3) 0.3864(4) 0.0511(13) Uani 1 1 d . . . . .
H8BA H 0.531939 0.518477 0.419200 0.077 Uiso 1 1 calc R U . . .
H8BB H 0.420058 0.575994 0.420016 0.077 Uiso 1 1 calc R U . . .
H8BC H 0.517993 0.583069 0.331876 0.077 Uiso 1 1 calc R U . . .
C9B C 0.3193(5) 0.4229(3) 0.4507(3) 0.0506(13) Uani 1 1 d . . . . .
H9BA H 0.363421 0.393867 0.492139 0.076 Uiso 1 1 calc R U . . .
H9BB H 0.272132 0.380271 0.437402 0.076 Uiso 1 1 calc R U . . .
H9BC H 0.266847 0.462364 0.475667 0.076 Uiso 1 1 calc R U . . .
C10B C 0.4958(5) 0.4127(3) 0.3337(3) 0.0452(11) Uani 1 1 d . . . . .
H10D H 0.547339 0.395069 0.373042 0.068 Uiso 1 1 calc R U . . .
H10E H 0.543758 0.442278 0.276386 0.068 Uiso 1 1 calc R U . . .
H10F H 0.453376 0.362046 0.329852 0.068 Uiso 1 1 calc R U . . .
C11B C 0.2269(3) 0.7215(3) 0.1905(3) 0.0292(9) Uani 1 1 d . . . . .
C12B C 0.1440(4) 0.8322(3) 0.1345(3) 0.0305(9) Uani 1 1 d . . . . .
C13B C 0.0737(4) 0.8909(3) 0.0935(3) 0.0321(9) Uani 1 1 d . . . . .
H13B H 0.008122 0.872102 0.076542 0.039 Uiso 1 1 calc R U . . .
C14B C 0.1035(4) 0.9769(3) 0.0790(3) 0.0374(10) Uani 1 1 d . . . . .
H14B H 0.056357 1.017899 0.052412 0.045 Uiso 1 1 calc R U . . .
C15B C 0.2007(4) 1.0054(3) 0.1021(3) 0.0370(10) Uani 1 1 d . . . . .
H15B H 0.219085 1.065195 0.089425 0.044 Uiso 1 1 calc R U . . .
C16B C 0.2711(4) 0.9497(3) 0.1428(3) 0.0342(10) Uani 1 1 d . . . . .
H16B H 0.336063 0.969172 0.159973 0.041 Uiso 1 1 calc R U . . .
C17B C 0.2406(3) 0.8625(3) 0.1572(3) 0.0284(9) Uani 1 1 d . . . . .
C18B C 0.3963(3) 0.7953(3) 0.2309(2) 0.0331(9) Uani 1 1 d D . . . .
H18C H 0.448815 0.846613 0.197197 0.040 Uiso 1 1 calc R U . . .
H18D H 0.442112 0.743888 0.229292 0.040 Uiso 1 1 calc R U . . .
C19B C 0.3480(2) 0.8005(3) 0.3249(2) 0.0433(11) Uani 1 1 d D . . . .
H19C H 0.292892 0.750277 0.357398 0.052 Uiso 1 1 calc R U . . .
H19D H 0.303866 0.852809 0.325766 0.052 Uiso 1 1 calc R U . . .
C20B C 0.4513(3) 0.8026(3) 0.36814(19) 0.0478(12) Uani 1 1 d D . . . .
H20C H 0.503698 0.854832 0.338105 0.057 Uiso 1 1 calc R U . . .
H20D H 0.498576 0.752145 0.364146 0.057 Uiso 1 1 calc R U . . .
C21B C 0.4012(4) 0.8019(4) 0.4639(2) 0.0627(16) Uani 1 1 d D . . . .
H21C H 0.349822 0.850230 0.467958 0.075 Uiso 1 1 calc R U . . .
H21D H 0.352861 0.747918 0.494727 0.075 Uiso 1 1 calc R U . . .
C22B C 0.5042(5) 0.8097(5) 0.5060(3) 0.083(2) Uani 1 1 d D . . . .
H22D H 0.557025 0.763326 0.499236 0.124 Uiso 1 1 calc R U . . .
H22E H 0.472409 0.805600 0.567482 0.124 Uiso 1 1 calc R U . . .
H22F H 0.548341 0.864989 0.478027 0.124 Uiso 1 1 calc R U . . .
C23B C 0.1902(3) 0.4337(2) 0.1483(3) 0.0275(8) Uani 1 1 d . . . . .
C24B C 0.0882(4) 0.3869(2) 0.0752(3) 0.0285(9) Uani 1 1 d . . . . .
C25B C 0.0088(4) 0.3748(3) 0.0267(3) 0.0324(9) Uani 1 1 d . . . . .
H25B H -0.050930 0.413664 0.017671 0.039 Uiso 1 1 calc R U . . .
C26B C 0.0205(4) 0.3042(3) -0.0076(3) 0.0334(9) Uani 1 1 d . . . . .
H26B H -0.033332 0.293779 -0.039493 0.040 Uiso 1 1 calc R U . . .
C27B C 0.1098(4) 0.2483(3) 0.0038(3) 0.0340(10) Uani 1 1 d . . . . .
H27B H 0.114770 0.200437 -0.020323 0.041 Uiso 1 1 calc R U . . .
C28B C 0.1915(4) 0.2600(3) 0.0490(3) 0.0320(9) Uani 1 1 d . . . . .
H28B H 0.253540 0.222594 0.055252 0.038 Uiso 1 1 calc R U . . .
C29B C 0.1773(3) 0.3300(3) 0.0848(3) 0.0291(9) Uani 1 1 d . . . . .
C30B C 0.3472(3) 0.31843(19) 0.1534(2) 0.0284(10) Uani 0.954(6) 1 d D . P C 1
H30E H 0.397994 0.358986 0.167600 0.034 Uiso 0.954(6) 1 calc R U P C 1
H30F H 0.393576 0.300422 0.102845 0.034 Uiso 0.954(6) 1 calc R U P C 1
C31B C 0.3081(2) 0.2394(2) 0.2309(2) 0.0343(11) Uani 0.954(6) 1 d D . P C 1
H31E H 0.248735 0.202761 0.219831 0.041 Uiso 0.954(6) 1 calc R U P C 1
H31F H 0.271150 0.258172 0.283375 0.041 Uiso 0.954(6) 1 calc R U P C 1
C32B C 0.4165(3) 0.1879(2) 0.2451(2) 0.0401(12) Uani 0.954(6) 1 d D . P C 1
H32E H 0.475256 0.224221 0.257255 0.048 Uiso 0.954(6) 1 calc R U P C 1
H32F H 0.454258 0.169960 0.192340 0.048 Uiso 0.954(6) 1 calc R U P C 1
C33B C 0.3764(4) 0.1081(3) 0.3218(3) 0.0544(15) Uani 0.954(6) 1 d D . P C 1
H33E H 0.343125 0.126190 0.375220 0.065 Uiso 0.954(6) 1 calc R U P C 1
H33F H 0.313963 0.073718 0.311201 0.065 Uiso 0.954(6) 1 calc R U P C 1
C34B C 0.4832(5) 0.0535(3) 0.3325(4) 0.073(2) Uani 0.954(6) 1 d D . P C 1
H34G H 0.520098 0.039973 0.277882 0.110 Uiso 0.954(6) 1 calc R U P C 1
H34H H 0.456208 0.000231 0.377372 0.110 Uiso 0.954(6) 1 calc R U P C 1
H34I H 0.541020 0.085578 0.349184 0.110 Uiso 0.954(6) 1 calc R U P C 1
C30D C 0.298(3) 0.2966(13) 0.1887(16) 0.0284(10) Uani 0.046(6) 1 d D . P C 2
H30G H 0.241827 0.305165 0.240787 0.034 Uiso 0.046(6) 1 calc R U P C 2
H30H H 0.364796 0.338491 0.180117 0.034 Uiso 0.046(6) 1 calc R U P C 2
C31D C 0.357(3) 0.2266(10) 0.2450(18) 0.0343(11) Uani 0.046(6) 1 d D . P C 2
H31G H 0.306069 0.208878 0.304391 0.041 Uiso 0.046(6) 1 calc R U P C 2
H31H H 0.434260 0.249571 0.247586 0.041 Uiso 0.046(6) 1 calc R U P C 2
C32D C 0.375(3) 0.1486(11) 0.2058(16) 0.0401(12) Uani 0.046(6) 1 d D . P C 2
H32G H 0.453763 0.154942 0.164986 0.048 Uiso 0.046(6) 1 calc R U P C 2
H32H H 0.314153 0.145451 0.173721 0.048 Uiso 0.046(6) 1 calc R U P C 2
C33D C 0.365(2) 0.0658(9) 0.279(2) 0.0544(15) Uani 0.046(6) 1 d D . P C 2
H33G H 0.338293 0.078952 0.335514 0.065 Uiso 0.046(6) 1 calc R U P C 2
H33H H 0.306364 0.024103 0.274324 0.065 Uiso 0.046(6) 1 calc R U P C 2
C34D C 0.487(2) 0.027(2) 0.271(4) 0.073(2) Uani 0.046(6) 1 d D . P C 2
H34J H 0.495062 -0.003143 0.329041 0.110 Uiso 0.046(6) 1 calc R U P C 2
H34K H 0.549920 0.072628 0.245242 0.110 Uiso 0.046(6) 1 calc R U P C 2
H34L H 0.494131 -0.013716 0.235452 0.110 Uiso 0.046(6) 1 calc R U P C 2


_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
N1A C11A 1.327(6) . ?
N1A C12A 1.377(5) . ?
N2A C11A 1.369(5) . ?
N2A C17A 1.385(6) . ?
N2A C18A 1.476(3) . ?
N2A C18C 1.476(3) . ?
N3A C23A 1.325(6) . ?
N3A C24A 1.385(5) . ?
N4A C23A 1.375(5) . ?
N4A C29A 1.382(5) . ?
N4A C30A 1.476(3) . ?
N4A C30C 1.476(3) . ?
C1A C6A 1.380(6) . ?
C1A C2A 1.405(5) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.386(6) . ?
C2A C11A 1.470(6) . ?
C3A C4A 1.379(6) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.396(6) . ?
C4A C7A 1.528(6) . ?
C5A C6A 1.396(6) . ?
C5A H5AA 0.9500 . ?
C6A C23A 1.482(5) . ?
C7A C9A 1.513(7) . ?
C7A C10A 1.530(7) . ?
C7A C8A 1.542(7) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C12A C13A 1.395(6) . ?
C12A C17A 1.413(5) . ?
C13A C14A 1.388(6) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.402(6) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(6) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(6) . ?
C16A H16A 0.9500 . ?
C18A C19A 1.5464(15) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.5463(15) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C20A C21A 1.5460(15) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C21A C22A 1.5465(15) . ?
C21A H21A 0.9900 . ?
C21A H21B 0.9900 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C18C C19C 1.5464(15) . ?
C18C H18E 0.9900 . ?
C18C H18F 0.9900 . ?
C19C C20C 1.5463(15) . ?
C19C H19E 0.9900 . ?
C19C H19F 0.9900 . ?
C20C C21C 1.5460(15) . ?
C20C H20E 0.9900 . ?
C20C H20F 0.9900 . ?
C21C C22C 1.541(12) . ?
C21C H21E 0.9900 . ?
C21C H21F 0.9900 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C24A C29A 1.387(6) . ?
C24A C25A 1.401(6) . ?
C25A C26A 1.377(6) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.398(6) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.380(6) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.409(5) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.5460(15) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.5458(15) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.5460(15) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.5462(15) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C30C C31C 1.5463(15) . ?
C30C H30C 0.9900 . ?
C30C H30D 0.9900 . ?
C31C C32C 1.5461(15) . ?
C31C H31C 0.9900 . ?
C31C H31D 0.9900 . ?
C32C C33C 1.5463(15) . ?
C32C H32C 0.9900 . ?
C32C H32D 0.9900 . ?
C33C C34C 1.5464(15) . ?
C33C H33C 0.9900 . ?
C33C H33D 0.9900 . ?
C34C H34D 0.9800 . ?
C34C H34E 0.9800 . ?
C34C H34F 0.9800 . ?
N1B C11B 1.326(6) . ?
N1B C12B 1.376(5) . ?
N2B C11B 1.385(5) . ?
N2B C17B 1.388(5) . ?
N2B C18B 1.477(3) . ?
N3B C23B 1.329(5) . ?
N3B C24B 1.379(5) . ?
N4B C23B 1.374(5) . ?
N4B C29B 1.386(5) . ?
N4B C30D 1.476(3) . ?
N4B C30B 1.477(3) . ?
C1B C2B 1.392(5) . ?
C1B C6B 1.399(6) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.410(6) . ?
C2B C11B 1.476(6) . ?
C3B C4B 1.375(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.391(5) . ?
C4B C7B 1.546(6) . ?
C5B C6B 1.390(6) . ?
C5B H5BA 0.9500 . ?
C6B C23B 1.470(5) . ?
C7B C8B 1.532(6) . ?
C7B C10B 1.532(7) . ?
C7B C9B 1.535(7) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C12B C17B 1.395(6) . ?
C12B C13B 1.405(6) . ?
C13B C14B 1.380(6) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.393(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.377(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.400(6) . ?
C16B H16B 0.9500 . ?
C18B C19B 1.5439(15) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.5451(15) . ?
C19B H19C 0.9900 . ?
C19B H19D 0.9900 . ?
C20B C21B 1.5474(15) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C21B C22B 1.5447(15) . ?
C21B H21C 0.9900 . ?
C21B H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B C29B 1.398(6) . ?
C24B C25B 1.405(6) . ?
C25B C26B 1.388(6) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.394(6) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.383(6) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.394(5) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.5447(15) . ?
C30B H30E 0.9900 . ?
C30B H30F 0.9900 . ?
C31B C32B 1.5454(15) . ?
C31B H31E 0.9900 . ?
C31B H31F 0.9900 . ?
C32B C33B 1.5465(15) . ?
C32B H32E 0.9900 . ?
C32B H32F 0.9900 . ?
C33B C34B 1.5453(15) . ?
C33B H33E 0.9900 . ?
C33B H33F 0.9900 . ?
C34B H34G 0.9800 . ?
C34B H34H 0.9800 . ?
C34B H34I 0.9800 . ?
C30D C31D 1.5464(15) . ?
C30D H30G 0.9900 . ?
C30D H30H 0.9900 . ?
C31D C32D 1.5464(15) . ?
C31D H31G 0.9900 . ?
C31D H31H 0.9900 . ?
C32D C33D 1.5465(15) . ?
C32D H32G 0.9900 . ?
C32D H32H 0.9900 . ?
C33D C34D 1.5464(15) . ?
C33D H33G 0.9900 . ?
C33D H33H 0.9900 . ?
C34D H34J 0.9800 . ?
C34D H34K 0.9800 . ?
C34D H34L 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
C11A N1A C12A 105.1(3) . . ?
C11A N2A C17A 106.5(3) . . ?
C11A N2A C18A 131.3(6) . . ?
C17A N2A C18A 121.4(6) . . ?
C11A N2A C18C 132.6(6) . . ?
C17A N2A C18C 120.5(6) . . ?
C23A N3A C24A 105.1(3) . . ?
C23A N4A C29A 105.7(3) . . ?
C23A N4A C30A 129.5(4) . . ?
C29A N4A C30A 124.2(4) . . ?
C23A N4A C30C 131.9(6) . . ?
C29A N4A C30C 122.4(6) . . ?
C6A C1A C2A 120.6(4) . . ?
C6A C1A H1AA 119.7 . . ?
C2A C1A H1AA 119.7 . . ?
C3A C2A C1A 118.3(4) . . ?
C3A C2A C11A 123.9(3) . . ?
C1A C2A C11A 117.8(4) . . ?
C4A C3A C2A 123.0(4) . . ?
C4A C3A H3AA 118.5 . . ?
C2A C3A H3AA 118.5 . . ?
C3A C4A C5A 117.1(4) . . ?
C3A C4A C7A 120.6(4) . . ?
C5A C4A C7A 122.3(4) . . ?
C6A C5A C4A 122.0(4) . . ?
C6A C5A H5AA 119.0 . . ?
C4A C5A H5AA 119.0 . . ?
C1A C6A C5A 119.0(4) . . ?
C1A C6A C23A 116.9(4) . . ?
C5A C6A C23A 124.2(4) . . ?
C9A C7A C4A 109.9(4) . . ?
C9A C7A C10A 109.2(5) . . ?
C4A C7A C10A 111.6(4) . . ?
C9A C7A C8A 109.0(4) . . ?
C4A C7A C8A 110.0(4) . . ?
C10A C7A C8A 107.1(4) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C10A H10A 109.5 . . ?
C7A C10A H10B 109.5 . . ?
H10A C10A H10B 109.5 . . ?
C7A C10A H10C 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
N1A C11A N2A 113.1(4) . . ?
N1A C11A C2A 122.5(4) . . ?
N2A C11A C2A 124.4(4) . . ?
N1A C12A C13A 130.9(4) . . ?
N1A C12A C17A 110.0(4) . . ?
C13A C12A C17A 119.1(4) . . ?
C14A C13A C12A 118.4(4) . . ?
C14A C13A H13A 120.8 . . ?
C12A C13A H13A 120.8 . . ?
C13A C14A C15A 121.3(4) . . ?
C13A C14A H14A 119.4 . . ?
C15A C14A H14A 119.4 . . ?
C16A C15A C14A 121.8(4) . . ?
C16A C15A H15A 119.1 . . ?
C14A C15A H15A 119.1 . . ?
C15A C16A C17A 116.4(4) . . ?
C15A C16A H16A 121.8 . . ?
C17A C16A H16A 121.8 . . ?
N2A C17A C16A 131.5(4) . . ?
N2A C17A C12A 105.3(3) . . ?
C16A C17A C12A 123.1(4) . . ?
N2A C18A C19A 112.8(6) . . ?
N2A C18A H18A 109.0 . . ?
C19A C18A H18A 109.0 . . ?
N2A C18A H18B 109.0 . . ?
C19A C18A H18B 109.0 . . ?
H18A C18A H18B 107.8 . . ?
C20A C19A C18A 109.45(10) . . ?
C20A C19A H19A 109.8 . . ?
C18A C19A H19A 109.8 . . ?
C20A C19A H19B 109.8 . . ?
C18A C19A H19B 109.8 . . ?
H19A C19A H19B 108.2 . . ?
C21A C20A C19A 109.53(10) . . ?
C21A C20A H20A 109.8 . . ?
C19A C20A H20A 109.8 . . ?
C21A C20A H20B 109.8 . . ?
C19A C20A H20B 109.8 . . ?
H20A C20A H20B 108.2 . . ?
C20A C21A C22A 109.48(10) . . ?
C20A C21A H21A 109.8 . . ?
C22A C21A H21A 109.8 . . ?
C20A C21A H21B 109.8 . . ?
C22A C21A H21B 109.8 . . ?
H21A C21A H21B 108.2 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N2A C18C C19C 110.5(7) . . ?
N2A C18C H18E 109.5 . . ?
C19C C18C H18E 109.5 . . ?
N2A C18C H18F 109.5 . . ?
C19C C18C H18F 109.5 . . ?
H18E C18C H18F 108.1 . . ?
C20C C19C C18C 109.46(10) . . ?
C20C C19C H19E 109.8 . . ?
C18C C19C H19E 109.8 . . ?
C20C C19C H19F 109.8 . . ?
C18C C19C H19F 109.8 . . ?
H19E C19C H19F 108.2 . . ?
C21C C20C C19C 109.52(10) . . ?
C21C C20C H20E 109.8 . . ?
C19C C20C H20E 109.8 . . ?
C21C C20C H20F 109.8 . . ?
C19C C20C H20F 109.8 . . ?
H20E C20C H20F 108.2 . . ?
C22C C21C C20C 109.8(6) . . ?
C22C C21C H21E 109.7 . . ?
C20C C21C H21E 109.7 . . ?
C22C C21C H21F 109.7 . . ?
C20C C21C H21F 109.7 . . ?
H21E C21C H21F 108.2 . . ?
C21C C22C H22G 109.5 . . ?
C21C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C21C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
N3A C23A N4A 112.8(3) . . ?
N3A C23A C6A 120.9(4) . . ?
N4A C23A C6A 126.1(4) . . ?
N3A C24A C29A 109.7(3) . . ?
N3A C24A C25A 130.0(4) . . ?
C29A C24A C25A 120.2(4) . . ?
C26A C25A C24A 117.1(4) . . ?
C26A C25A H25A 121.4 . . ?
C24A C25A H25A 121.4 . . ?
C25A C26A C27A 122.3(4) . . ?
C25A C26A H26A 118.8 . . ?
C27A C26A H26A 118.8 . . ?
C28A C27A C26A 121.5(4) . . ?
C28A C27A H27A 119.2 . . ?
C26A C27A H27A 119.2 . . ?
C27A C28A C29A 115.9(4) . . ?
C27A C28A H28A 122.0 . . ?
C29A C28A H28A 122.0 . . ?
N4A C29A C24A 106.6(3) . . ?
N4A C29A C28A 130.6(4) . . ?
C24A C29A C28A 122.8(4) . . ?
N4A C30A C31A 113.7(5) . . ?
N4A C30A H30A 108.8 . . ?
C31A C30A H30A 108.8 . . ?
N4A C30A H30B 108.8 . . ?
C31A C30A H30B 108.8 . . ?
H30A C30A H30B 107.7 . . ?
C32A C31A C30A 109.54(10) . . ?
C32A C31A H31A 109.8 . . ?
C30A C31A H31A 109.8 . . ?
C32A C31A H31B 109.8 . . ?
C30A C31A H31B 109.8 . . ?
H31A C31A H31B 108.2 . . ?
C31A C32A C33A 109.56(10) . . ?
C31A C32A H32A 109.8 . . ?
C33A C32A H32A 109.8 . . ?
C31A C32A H32B 109.8 . . ?
C33A C32A H32B 109.8 . . ?
H32A C32A H32B 108.2 . . ?
C32A C33A C34A 109.50(10) . . ?
C32A C33A H33A 109.8 . . ?
C34A C33A H33A 109.8 . . ?
C32A C33A H33B 109.8 . . ?
C34A C33A H33B 109.8 . . ?
H33A C33A H33B 108.2 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N4A C30C C31C 109.2(7) . . ?
N4A C30C H30C 109.8 . . ?
C31C C30C H30C 109.8 . . ?
N4A C30C H30D 109.8 . . ?
C31C C30C H30D 109.8 . . ?
H30C C30C H30D 108.3 . . ?
C32C C31C C30C 109.50(10) . . ?
C32C C31C H31C 109.8 . . ?
C30C C31C H31C 109.8 . . ?
C32C C31C H31D 109.8 . . ?
C30C C31C H31D 109.8 . . ?
H31C C31C H31D 108.2 . . ?
C31C C32C C33C 109.51(10) . . ?
C31C C32C H32C 109.8 . . ?
C33C C32C H32C 109.8 . . ?
C31C C32C H32D 109.8 . . ?
C33C C32C H32D 109.8 . . ?
H32C C32C H32D 108.2 . . ?
C32C C33C C34C 109.48(10) . . ?
C32C C33C H33C 109.8 . . ?
C34C C33C H33C 109.8 . . ?
C32C C33C H33D 109.8 . . ?
C34C C33C H33D 109.8 . . ?
H33C C33C H33D 108.2 . . ?
C33C C34C H34D 109.5 . . ?
C33C C34C H34E 109.5 . . ?
H34D C34C H34E 109.5 . . ?
C33C C34C H34F 109.5 . . ?
H34D C34C H34F 109.5 . . ?
H34E C34C H34F 109.5 . . ?
C11B N1B C12B 104.9(3) . . ?
C11B N2B C17B 105.3(3) . . ?
C11B N2B C18B 131.5(3) . . ?
C17B N2B C18B 123.2(3) . . ?
C23B N3B C24B 104.6(3) . . ?
C23B N4B C29B 106.3(3) . . ?
C23B N4B C30D 128.6(11) . . ?
C29B N4B C30D 116.5(11) . . ?
C23B N4B C30B 132.5(3) . . ?
C29B N4B C30B 121.1(3) . . ?
C2B C1B C6B 120.6(4) . . ?
C2B C1B H1BA 119.7 . . ?
C6B C1B H1BA 119.7 . . ?
C1B C2B C3B 118.6(4) . . ?
C1B C2B C11B 117.0(4) . . ?
C3B C2B C11B 124.4(3) . . ?
C4B C3B C2B 121.6(4) . . ?
C4B C3B H3BA 119.2 . . ?
C2B C3B H3BA 119.2 . . ?
C3B C4B C5B 118.4(4) . . ?
C3B C4B C7B 122.2(4) . . ?
C5B C4B C7B 119.4(4) . . ?
C6B C5B C4B 121.8(4) . . ?
C6B C5B H5BA 119.1 . . ?
C4B C5B H5BA 119.1 . . ?
C5B C6B C1B 118.8(4) . . ?
C5B C6B C23B 122.9(4) . . ?
C1B C6B C23B 118.2(4) . . ?
C8B C7B C10B 107.9(4) . . ?
C8B C7B C9B 110.2(4) . . ?
C10B C7B C9B 109.3(4) . . ?
C8B C7B C4B 111.1(4) . . ?
C10B C7B C4B 110.2(4) . . ?
C9B C7B C4B 108.2(4) . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C7B C10B H10D 109.5 . . ?
C7B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C7B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N1B C11B N2B 113.2(3) . . ?
N1B C11B C2B 120.8(3) . . ?
N2B C11B C2B 125.9(4) . . ?
N1B C12B C17B 110.4(4) . . ?
N1B C12B C13B 130.2(4) . . ?
C17B C12B C13B 119.4(4) . . ?
C14B C13B C12B 117.5(4) . . ?
C14B C13B H13B 121.2 . . ?
C12B C13B H13B 121.2 . . ?
C13B C14B C15B 121.8(4) . . ?
C13B C14B H14B 119.1 . . ?
C15B C14B H14B 119.1 . . ?
C16B C15B C14B 122.2(4) . . ?
C16B C15B H15B 118.9 . . ?
C14B C15B H15B 118.9 . . ?
C15B C16B C17B 115.7(4) . . ?
C15B C16B H16B 122.2 . . ?
C17B C16B H16B 122.2 . . ?
N2B C17B C12B 106.2(3) . . ?
N2B C17B C16B 130.4(4) . . ?
C12B C17B C16B 123.4(4) . . ?
N2B C18B C19B 106.9(2) . . ?
N2B C18B H18C 110.3 . . ?
C19B C18B H18C 110.3 . . ?
N2B C18B H18D 110.3 . . ?
C19B C18B H18D 110.3 . . ?
H18C C18B H18D 108.6 . . ?
C18B C19B C20B 109.92(10) . . ?
C18B C19B H19C 109.7 . . ?
C20B C19B H19C 109.7 . . ?
C18B C19B H19D 109.7 . . ?
C20B C19B H19D 109.7 . . ?
H19C C19B H19D 108.2 . . ?
C19B C20B C21B 109.36(10) . . ?
C19B C20B H20C 109.8 . . ?
C21B C20B H20C 109.8 . . ?
C19B C20B H20D 109.8 . . ?
C21B C20B H20D 109.8 . . ?
H20C C20B H20D 108.3 . . ?
C22B C21B C20B 109.62(10) . . ?
C22B C21B H21C 109.7 . . ?
C20B C21B H21C 109.7 . . ?
C22B C21B H21D 109.7 . . ?
C20B C21B H21D 109.7 . . ?
H21C C21B H21D 108.2 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N3B C23B N4B 113.0(3) . . ?
N3B C23B C6B 122.6(3) . . ?
N4B C23B C6B 124.4(4) . . ?
N3B C24B C29B 110.7(3) . . ?
N3B C24B C25B 129.6(4) . . ?
C29B C24B C25B 119.5(3) . . ?
C26B C25B C24B 117.7(4) . . ?
C26B C25B H25B 121.1 . . ?
C24B C25B H25B 121.1 . . ?
C25B C26B C27B 121.2(4) . . ?
C25B C26B H26B 119.4 . . ?
C27B C26B H26B 119.4 . . ?
C28B C27B C26B 122.4(4) . . ?
C28B C27B H27B 118.8 . . ?
C26B C27B H27B 118.8 . . ?
C27B C28B C29B 115.9(4) . . ?
C27B C28B H28B 122.0 . . ?
C29B C28B H28B 122.0 . . ?
N4B C29B C28B 131.4(4) . . ?
N4B C29B C24B 105.3(3) . . ?
C28B C29B C24B 123.2(4) . . ?
N4B C30B C31B 109.5(2) . . ?
N4B C30B H30E 109.8 . . ?
C31B C30B H30E 109.8 . . ?
N4B C30B H30F 109.8 . . ?
C31B C30B H30F 109.8 . . ?
H30E C30B H30F 108.2 . . ?
C30B C31B C32B 109.76(10) . . ?
C30B C31B H31E 109.7 . . ?
C32B C31B H31E 109.7 . . ?
C30B C31B H31F 109.7 . . ?
C32B C31B H31F 109.7 . . ?
H31E C31B H31F 108.2 . . ?
C31B C32B C33B 109.47(10) . . ?
C31B C32B H32E 109.8 . . ?
C33B C32B H32E 109.8 . . ?
C31B C32B H32F 109.8 . . ?
C33B C32B H32F 109.8 . . ?
H32E C32B H32F 108.2 . . ?
C34B C33B C32B 109.61(10) . . ?
C34B C33B H33E 109.7 . . ?
C32B C33B H33E 109.7 . . ?
C34B C33B H33F 109.7 . . ?
C32B C33B H33F 109.7 . . ?
H33E C33B H33F 108.2 . . ?
C33B C34B H34G 109.5 . . ?
C33B C34B H34H 109.5 . . ?
H34G C34B H34H 109.5 . . ?
C33B C34B H34I 109.5 . . ?
H34G C34B H34I 109.5 . . ?
H34H C34B H34I 109.5 . . ?
N4B C30D C31D 177.5(17) . . ?
N4B C30D H30G 90.8 . . ?
C31D C30D H30G 90.8 . . ?
N4B C30D H30H 90.8 . . ?
C31D C30D H30H 90.8 . . ?
H30G C30D H30H 102.9 . . ?
C30D C31D C32D 109.48(10) . . ?
C30D C31D H31G 109.8 . . ?
C32D C31D H31G 109.8 . . ?
C30D C31D H31H 109.8 . . ?
C32D C31D H31H 109.8 . . ?
H31G C31D H31H 108.2 . . ?
C31D C32D C33D 109.47(10) . . ?
C31D C32D H32G 109.8 . . ?
C33D C32D H32G 109.8 . . ?
C31D C32D H32H 109.8 . . ?
C33D C32D H32H 109.8 . . ?
H32G C32D H32H 108.2 . . ?
C34D C33D C32D 109.47(10) . . ?
C34D C33D H33G 109.8 . . ?
C32D C33D H33G 109.8 . . ?
C34D C33D H33H 109.8 . . ?
C32D C33D H33H 109.8 . . ?
H33G C33D H33H 108.2 . . ?
C33D C34D H34J 109.5 . . ?
C33D C34D H34K 109.5 . . ?
H34J C34D H34K 109.5 . . ?
C33D C34D H34L 109.5 . . ?
H34J C34D H34L 109.5 . . ?
H34K C34D H34L 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
C6A C1A C2A C3A 0.2(6) . . . . ?
C6A C1A C2A C11A -179.4(4) . . . . ?
C1A C2A C3A C4A 3.4(6) . . . . ?
C11A C2A C3A C4A -177.1(4) . . . . ?
C2A C3A C4A C5A -4.4(7) . . . . ?
C2A C3A C4A C7A 175.4(4) . . . . ?
C3A C4A C5A C6A 2.0(6) . . . . ?
C7A C4A C5A C6A -177.8(4) . . . . ?
C2A C1A C6A C5A -2.4(6) . . . . ?
C2A C1A C6A C23A 177.9(4) . . . . ?
C4A C5A C6A C1A 1.3(6) . . . . ?
C4A C5A C6A C23A -179.0(4) . . . . ?
C3A C4A C7A C9A 75.6(6) . . . . ?
C5A C4A C7A C9A -104.6(5) . . . . ?
C3A C4A C7A C10A -163.2(5) . . . . ?
C5A C4A C7A C10A 16.7(7) . . . . ?
C3A C4A C7A C8A -44.4(6) . . . . ?
C5A C4A C7A C8A 135.4(5) . . . . ?
C12A N1A C11A N2A 0.6(5) . . . . ?
C12A N1A C11A C2A -178.7(4) . . . . ?
C17A N2A C11A N1A -0.8(5) . . . . ?
C18A N2A C11A N1A -170.4(6) . . . . ?
C18C N2A C11A N1A -173.3(7) . . . . ?
C17A N2A C11A C2A 178.5(4) . . . . ?
C18A N2A C11A C2A 8.8(8) . . . . ?
C18C N2A C11A C2A 6.0(9) . . . . ?
C3A C2A C11A N1A -152.2(4) . . . . ?
C1A C2A C11A N1A 27.3(6) . . . . ?
C3A C2A C11A N2A 28.6(6) . . . . ?
C1A C2A C11A N2A -151.9(4) . . . . ?
C11A N1A C12A C13A 176.7(4) . . . . ?
C11A N1A C12A C17A -0.1(4) . . . . ?
N1A C12A C13A C14A -178.1(4) . . . . ?
C17A C12A C13A C14A -1.5(6) . . . . ?
C12A C13A C14A C15A 0.8(6) . . . . ?
C13A C14A C15A C16A 0.5(6) . . . . ?
C14A C15A C16A C17A -1.0(6) . . . . ?
C11A N2A C17A C16A -177.8(4) . . . . ?
C18A N2A C17A C16A -6.9(8) . . . . ?
C18C N2A C17A C16A -4.2(8) . . . . ?
C11A N2A C17A C12A 0.7(4) . . . . ?
C18A N2A C17A C12A 171.5(5) . . . . ?
C18C N2A C17A C12A 174.2(6) . . . . ?
C15A C16A C17A N2A 178.5(4) . . . . ?
C15A C16A C17A C12A 0.3(6) . . . . ?
N1A C12A C17A N2A -0.4(5) . . . . ?
C13A C12A C17A N2A -177.6(4) . . . . ?
N1A C12A C17A C16A 178.3(4) . . . . ?
C13A C12A C17A C16A 1.1(6) . . . . ?
C11A N2A C18A C19A -110.8(10) . . . . ?
C17A N2A C18A C19A 80.9(10) . . . . ?
N2A C18A C19A C20A 179.7(10) . . . . ?
C18A C19A C20A C21A -178.5(9) . . . . ?
C19A C20A C21A C22A 86.1(12) . . . . ?
C11A N2A C18C C19C -101.0(11) . . . . ?
C17A N2A C18C C19C 87.3(11) . . . . ?
N2A C18C C19C C20C -170.3(11) . . . . ?
C18C C19C C20C C21C -174.0(12) . . . . ?
C19C C20C C21C C22C 170.3(15) . . . . ?
C24A N3A C23A N4A -1.5(5) . . . . ?
C24A N3A C23A C6A 174.2(4) . . . . ?
C29A N4A C23A N3A 2.6(5) . . . . ?
C30A N4A C23A N3A 173.2(4) . . . . ?
C30C N4A C23A N3A -177.5(7) . . . . ?
C29A N4A C23A C6A -172.8(4) . . . . ?
C30A N4A C23A C6A -2.2(7) . . . . ?
C30C N4A C23A C6A 7.1(9) . . . . ?
C1A C6A C23A N3A -26.8(6) . . . . ?
C5A C6A C23A N3A 153.5(4) . . . . ?
C1A C6A C23A N4A 148.3(4) . . . . ?
C5A C6A C23A N4A -31.4(7) . . . . ?
C23A N3A C24A C29A -0.2(5) . . . . ?
C23A N3A C24A C25A -177.5(5) . . . . ?
N3A C24A C25A C26A 177.6(4) . . . . ?
C29A C24A C25A C26A 0.5(7) . . . . ?
C24A C25A C26A C27A -1.2(7) . . . . ?
C25A C26A C27A C28A 1.9(7) . . . . ?
C26A C27A C28A C29A -1.7(7) . . . . ?
C23A N4A C29A C24A -2.5(5) . . . . ?
C30A N4A C29A C24A -173.8(4) . . . . ?
C30C N4A C29A C24A 177.5(6) . . . . ?
C23A N4A C29A C28A 177.3(5) . . . . ?
C30A N4A C29A C28A 6.0(8) . . . . ?
C30C N4A C29A C28A -2.7(9) . . . . ?
N3A C24A C29A N4A 1.7(5) . . . . ?
C25A C24A C29A N4A 179.3(4) . . . . ?
N3A C24A C29A C28A -178.1(4) . . . . ?
C25A C24A C29A C28A -0.4(7) . . . . ?
C27A C28A C29A N4A -178.7(4) . . . . ?
C27A C28A C29A C24A 1.0(7) . . . . ?
C23A N4A C30A C31A 94.4(5) . . . . ?
C29A N4A C30A C31A -96.5(5) . . . . ?
N4A C30A C31A C32A 76.1(7) . . . . ?
C30A C31A C32A C33A -175.8(6) . . . . ?
C31A C32A C33A C34A -43.5(10) . . . . ?
C23A N4A C30C C31C 96.4(11) . . . . ?
C29A N4A C30C C31C -83.6(10) . . . . ?
N4A C30C C31C C32C 178.7(10) . . . . ?
C30C C31C C32C C33C -141.4(12) . . . . ?
C31C C32C C33C C34C -64.6(14) . . . . ?
C6B C1B C2B C3B 3.1(6) . . . . ?
C6B C1B C2B C11B -177.2(4) . . . . ?
C1B C2B C3B C4B -1.6(6) . . . . ?
C11B C2B C3B C4B 178.7(4) . . . . ?
C2B C3B C4B C5B -1.6(7) . . . . ?
C2B C3B C4B C7B 177.3(4) . . . . ?
C3B C4B C5B C6B 3.5(7) . . . . ?
C7B C4B C5B C6B -175.5(4) . . . . ?
C4B C5B C6B C1B -2.1(6) . . . . ?
C4B C5B C6B C23B 177.8(4) . . . . ?
C2B C1B C6B C5B -1.3(6) . . . . ?
C2B C1B C6B C23B 178.9(4) . . . . ?
C3B C4B C7B C8B -14.9(6) . . . . ?
C5B C4B C7B C8B 164.1(4) . . . . ?
C3B C4B C7B C10B -134.4(4) . . . . ?
C5B C4B C7B C10B 44.5(6) . . . . ?
C3B C4B C7B C9B 106.2(5) . . . . ?
C5B C4B C7B C9B -74.9(5) . . . . ?
C12B N1B C11B N2B 0.9(5) . . . . ?
C12B N1B C11B C2B -175.3(4) . . . . ?
C17B N2B C11B N1B -1.5(5) . . . . ?
C18B N2B C11B N1B 177.5(4) . . . . ?
C17B N2B C11B C2B 174.4(4) . . . . ?
C18B N2B C11B C2B -6.5(7) . . . . ?
C1B C2B C11B N1B 24.9(6) . . . . ?
C3B C2B C11B N1B -155.4(4) . . . . ?
C1B C2B C11B N2B -150.8(4) . . . . ?
C3B C2B C11B N2B 28.9(7) . . . . ?
C11B N1B C12B C17B 0.2(5) . . . . ?
C11B N1B C12B C13B 178.0(5) . . . . ?
N1B C12B C13B C14B -178.6(4) . . . . ?
C17B C12B C13B C14B -0.9(6) . . . . ?
C12B C13B C14B C15B 1.2(7) . . . . ?
C13B C14B C15B C16B -1.7(7) . . . . ?
C14B C15B C16B C17B 1.7(7) . . . . ?
C11B N2B C17B C12B 1.5(4) . . . . ?
C18B N2B C17B C12B -177.6(3) . . . . ?
C11B N2B C17B C16B -178.9(4) . . . . ?
C18B N2B C17B C16B 1.9(7) . . . . ?
N1B C12B C17B N2B -1.1(5) . . . . ?
C13B C12B C17B N2B -179.2(4) . . . . ?
N1B C12B C17B C16B 179.3(4) . . . . ?
C13B C12B C17B C16B 1.2(6) . . . . ?
C15B C16B C17B N2B 179.0(4) . . . . ?
C15B C16B C17B C12B -1.5(6) . . . . ?
C11B N2B C18B C19B -92.6(5) . . . . ?
C17B N2B C18B C19B 86.4(4) . . . . ?
N2B C18B C19B C20B 178.1(4) . . . . ?
C18B C19B C20B C21B -176.4(4) . . . . ?
C19B C20B C21B C22B -176.5(5) . . . . ?
C24B N3B C23B N4B 0.6(5) . . . . ?
C24B N3B C23B C6B 178.6(4) . . . . ?
C29B N4B C23B N3B 0.0(5) . . . . ?
C30D N4B C23B N3B -145.9(17) . . . . ?
C30B N4B C23B N3B 176.6(4) . . . . ?
C29B N4B C23B C6B -177.8(4) . . . . ?
C30D N4B C23B C6B 36.2(18) . . . . ?
C30B N4B C23B C6B -1.2(7) . . . . ?
C5B C6B C23B N3B 151.7(4) . . . . ?
C1B C6B C23B N3B -28.5(6) . . . . ?
C5B C6B C23B N4B -30.6(6) . . . . ?
C1B C6B C23B N4B 149.2(4) . . . . ?
C23B N3B C24B C29B -1.1(5) . . . . ?
C23B N3B C24B C25B -177.6(4) . . . . ?
N3B C24B C25B C26B 178.3(4) . . . . ?
C29B C24B C25B C26B 2.0(6) . . . . ?
C24B C25B C26B C27B -1.5(7) . . . . ?
C25B C26B C27B C28B -0.4(7) . . . . ?
C26B C27B C28B C29B 1.8(7) . . . . ?
C23B N4B C29B C28B 177.8(5) . . . . ?
C30D N4B C29B C28B -31.5(16) . . . . ?
C30B N4B C29B C28B 0.7(7) . . . . ?
C23B N4B C29B C24B -0.7(4) . . . . ?
C30D N4B C29B C24B 150.0(15) . . . . ?
C30B N4B C29B C24B -177.8(3) . . . . ?
C27B C28B C29B N4B -179.5(4) . . . . ?
C27B C28B C29B C24B -1.3(6) . . . . ?
N3B C24B C29B N4B 1.1(5) . . . . ?
C25B C24B C29B N4B 178.0(4) . . . . ?
N3B C24B C29B C28B -177.5(4) . . . . ?
C25B C24B C29B C28B -0.6(7) . . . . ?
C23B N4B C30B C31B 103.2(5) . . . . ?
C29B N4B C30B C31B -80.5(5) . . . . ?
N4B C30B C31B C32B 172.4(3) . . . . ?
C30B C31B C32B C33B -179.0(4) . . . . ?
C31B C32B C33B C34B 176.5(5) . . . . ?
C30D C31D C32D C33D -149(2) . . . . ?
C31D C32D C33D C34D -113(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C30A H30A N1B 0.99 2.50 3.397(6) 150.7 1_655
C30C H30C N1B 0.99 2.69 3.548(11) 144.5 1_655
C18B H18D N3A 0.99 2.60 3.483(5) 149.2 .

_refine_diff_density_max         0.849
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_shelx_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 1562922'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H41 N4 Te, 0.882(Br), 0.118(Cl)'
_chemical_formula_sum            'C34 H41 Br0.88 Cl0.12 N4 Te'
_chemical_formula_weight         707.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   8.4748(3)
_cell_length_b                   18.8236(6)
_cell_length_c                   19.9172(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.4420(10)
_cell_angle_gamma                90
_cell_volume                     3114.17(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9861
_cell_measurement_theta_min      2.567
_cell_measurement_theta_max      33.125

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5950
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39575
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.350
_diffrn_reflns_theta_max         33.137
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11632
_reflns_number_gt                9209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker Apex 2'
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_structure_solution    'Superflip (Palatinus et al. 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'

_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)+(0.0186P)²+4.7081P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11632
_refine_ls_number_parameters     387
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0703
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te Te 0.78818(2) 0.41059(2) 0.53327(2) 0.01382(4) Uani 1 1 d . . . . .
Br1_a Br 0.98590(7) 0.27137(3) 0.63020(3) 0.02121(11) Uani 0.882(2) 1 d . U P A
1
Cl1_b Cl 1.0022(15) 0.2835(6) 0.6392(6) 0.02121(11) Uani 0.118(2) 1 d . U P A 2
N1 N 0.8753(2) 0.51521(10) 0.58023(9) 0.0156(3) Uani 1 1 d . . . . .
N2 N 0.9023(2) 0.63189(10) 0.56987(9) 0.0162(3) Uani 1 1 d . . . . .
N3 N 0.6560(2) 0.34753(9) 0.44366(9) 0.0152(3) Uani 1 1 d . . . . .
N4 N 0.5361(2) 0.34505(10) 0.33375(9) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.8343(2) 0.57152(11) 0.53937(10) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.9748(2) 0.53941(12) 0.63950(10) 0.0151(4) Uani 1 1 d . . . . .
C3 C 1.0488(3) 0.50218(13) 0.69838(11) 0.0198(4) Uani 1 1 d . . . . .
H3A H 1.0381 0.4522 0.7022 0.024 Uiso 1 1 calc R U . . .
C4 C 1.1385(3) 0.54243(14) 0.75072(11) 0.0220(5) Uani 1 1 d . . . . .
H4A H 1.1910 0.5194 0.7915 0.026 Uiso 1 1 calc R U . . .
C5 C 1.1539(3) 0.61623(14) 0.74506(12) 0.0220(5) Uani 1 1 d . . . . .
H5A H 1.2148 0.6419 0.7824 0.026 Uiso 1 1 calc R U . . .
C6 C 1.0825(3) 0.65286(13) 0.68635(11) 0.0192(4) Uani 1 1 d . . . . .
H6A H 1.0949 0.7027 0.6821 0.023 Uiso 1 1 calc R U . . .
C7 C 0.9914(2) 0.61231(12) 0.63380(11) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.8996(8) 0.7020(5) 0.5385(6) 0.0141(11) Uani 0.710(4) 1 d D . P B -1
H8A H 0.8987 0.6957 0.4906 0.017 Uiso 0.710(4) 1 d R U P B -1
H8B H 0.9976 0.7262 0.5582 0.017 Uiso 0.710(4) 1 d R U P B -1
C9 C 0.7578(6) 0.7497(2) 0.5452(2) 0.0217(8) Uani 0.710(4) 1 d D . P B -1
H9A H 0.6571 0.7216 0.5345 0.026 Uiso 0.710(4) 1 calc R U P B -1
H9B H 0.7714 0.7663 0.5932 0.026 Uiso 0.710(4) 1 calc R U P B -1
C10 C 0.7425(4) 0.81400(18) 0.4978(2) 0.0260(7) Uani 0.710(4) 1 d D . P B -1
H10A H 0.7227 0.7968 0.4499 0.031 Uiso 0.710(4) 1 calc R U P B -1
H10B H 0.6468 0.8416 0.5037 0.031 Uiso 0.710(4) 1 calc R U P B -1
C11 C 0.8872(5) 0.86374(19) 0.5087(2) 0.0319(8) Uani 0.710(4) 1 d D . P B -1
H11A H 0.8965 0.8877 0.5536 0.038 Uiso 0.710(4) 1 calc R U P B -1
H11B H 0.9861 0.8354 0.5100 0.038 Uiso 0.710(4) 1 calc R U P B -1
C12 C 0.8754(6) 0.9194(4) 0.4532(5) 0.0354(13) Uani 0.710(4) 1 d D . P B -1
H12A H 0.9684 0.9513 0.4638 0.053 Uiso 0.710(4) 1 calc R U P B -1
H12B H 0.7761 0.9469 0.4508 0.053 Uiso 0.710(4) 1 calc R U P B -1
H12C H 0.8739 0.8962 0.4091 0.053 Uiso 0.710(4) 1 calc R U P B -1
C8A C 0.922(2) 0.7067(13) 0.5463(17) 0.0141(11) Uani 0.290(4) 1 d D . P B -2
H8AA H 0.9150 0.7084 0.4977 0.017 Uiso 0.290(4) 1 d R U P B -2
H8AB H 1.0244 0.7252 0.5686 0.017 Uiso 0.290(4) 1 d R U P B -2
C9A C 0.7852(17) 0.7512(7) 0.5653(6) 0.0217(8) Uani 0.290(4) 1 d D . P B -2
H9AA H 0.7850 0.7463 0.6148 0.026 Uiso 0.290(4) 1 calc R U P B -2
H9AB H 0.6799 0.7348 0.5391 0.026 Uiso 0.290(4) 1 calc R U P B -2
C10A C 0.8133(10) 0.8292(4) 0.5481(4) 0.0260(7) Uani 0.290(4) 1 d D . P B -2
H10C H 0.7434 0.8597 0.5703 0.031 Uiso 0.290(4) 1 calc R U P B -2
H10D H 0.9264 0.8418 0.5678 0.031 Uiso 0.290(4) 1 calc R U P B -2
C11A C 0.7803(12) 0.8456(5) 0.4719(5) 0.0319(8) Uani 0.290(4) 1 d D . P B -2
H11C H 0.8360 0.8099 0.4484 0.038 Uiso 0.290(4) 1 calc R U P B -2
H11D H 0.6633 0.8410 0.4536 0.038 Uiso 0.290(4) 1 calc R U P B -2
C12A C 0.834(2) 0.9189(10) 0.4552(15) 0.0354(13) Uani 0.290(4) 1 d D . P B -2
H12D H 0.7952 0.9287 0.4063 0.053 Uiso 0.290(4) 1 calc R U P B -2
H12E H 0.9520 0.9213 0.4658 0.053 Uiso 0.290(4) 1 calc R U P B -2
H12F H 0.7901 0.9543 0.4825 0.053 Uiso 0.290(4) 1 calc R U P B -2
C13 C 0.7324(2) 0.55808(11) 0.47229(10) 0.0142(4) Uani 1 1 d . . . . .
C14 C 0.6712(2) 0.60853(11) 0.42203(11) 0.0166(4) Uani 1 1 d . . . . .
H14A H 0.6953 0.6574 0.4305 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5750(2) 0.58783(12) 0.35954(10) 0.0150(4) Uani 1 1 d . . . . .
C16 C 0.5443(2) 0.51569(12) 0.34768(11) 0.0160(4) Uani 1 1 d . . . . .
H16A H 0.4789 0.5013 0.3055 0.019 Uiso 1 1 calc R U . . .
C17 C 0.6069(2) 0.46386(11) 0.39608(10) 0.0144(4) Uani 1 1 d . . . . .
C18 C 0.6980(2) 0.48598(11) 0.45948(10) 0.0141(4) Uani 1 1 d . . . . .
C19 C 0.5098(3) 0.64176(12) 0.30291(11) 0.0173(4) Uani 1 1 d . . . . .
C20 C 0.5314(3) 0.71832(12) 0.32897(12) 0.0247(5) Uani 1 1 d . . . . .
H20A H 0.4788 0.7241 0.3682 0.037 Uiso 1 1 calc R U . . .
H20B H 0.4827 0.7509 0.2923 0.037 Uiso 1 1 calc R U . . .
H20C H 0.6464 0.7289 0.3430 0.037 Uiso 1 1 calc R U . . .
C21 C 0.6038(3) 0.63212(14) 0.24485(13) 0.0292(5) Uani 1 1 d . . . . .
H21A H 0.7181 0.6420 0.2623 0.044 Uiso 1 1 calc R U . . .
H21B H 0.5619 0.6650 0.2074 0.044 Uiso 1 1 calc R U . . .
H21C H 0.5912 0.5832 0.2279 0.044 Uiso 1 1 calc R U . . .
C22 C 0.3292(3) 0.62980(13) 0.27530(12) 0.0239(5) Uani 1 1 d . . . . .
H22A H 0.2694 0.6389 0.3118 0.036 Uiso 1 1 calc R U . . .
H22B H 0.3112 0.5806 0.2595 0.036 Uiso 1 1 calc R U . . .
H22C H 0.2917 0.6623 0.2370 0.036 Uiso 1 1 calc R U . . .
C23 C 0.5939(2) 0.38739(11) 0.38890(10) 0.0140(4) Uani 1 1 d . . . . .
C24 C 0.6387(2) 0.27685(11) 0.42441(11) 0.0158(4) Uani 1 1 d . . . . .
C25 C 0.6857(3) 0.21505(12) 0.46146(11) 0.0194(4) Uani 1 1 d . . . . .
H25A H 0.7374 0.2163 0.5084 0.023 Uiso 1 1 calc R U . . .
C26 C 0.6528(3) 0.15153(12) 0.42611(12) 0.0230(5) Uani 1 1 d . . . . .
H26A H 0.6817 0.1080 0.4495 0.028 Uiso 1 1 calc R U . . .
C27 C 0.5776(3) 0.14988(12) 0.35651(12) 0.0224(5) Uani 1 1 d . . . . .
H27A H 0.5569 0.1052 0.3343 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5328(3) 0.21130(12) 0.31922(11) 0.0186(4) Uani 1 1 d . . . . .
H28A H 0.4833 0.2101 0.2721 0.022 Uiso 1 1 calc R U . . .
C29 C 0.5646(2) 0.27475(11) 0.35501(10) 0.0147(4) Uani 1 1 d . . . . .
C30 C 0.4643(2) 0.36458(12) 0.26273(10) 0.0159(4) Uani 1 1 d . . . . .
H30A H 0.4952 0.3289 0.2312 0.019 Uiso 1 1 calc R U . . .
H30B H 0.5075 0.4112 0.2520 0.019 Uiso 1 1 calc R U . . .
C31 C 0.2812(2) 0.36886(13) 0.25117(11) 0.0196(4) Uani 1 1 d . . . . .
H31A H 0.2504 0.4063 0.2811 0.024 Uiso 1 1 calc R U . . .
H31B H 0.2385 0.3231 0.2643 0.024 Uiso 1 1 calc R U . . .
C32 C 0.2054(3) 0.38547(13) 0.17655(12) 0.0219(5) Uani 1 1 d . . . . .
H32A H 0.2553 0.3546 0.1463 0.026 Uiso 1 1 calc R U . . .
H32B H 0.0892 0.3738 0.1686 0.026 Uiso 1 1 calc R U . . .
C33 C 0.2243(3) 0.46230(14) 0.15682(12) 0.0263(5) Uani 1 1 d . . . . .
H33A H 0.3402 0.4729 0.1611 0.032 Uiso 1 1 calc R U . . .
H33B H 0.1822 0.4934 0.1893 0.032 Uiso 1 1 calc R U . . .
C34 C 0.1371(4) 0.47944(17) 0.08423(14) 0.0436(8) Uani 1 1 d . . . . .
H34A H 0.1502 0.5300 0.0749 0.065 Uiso 1 1 calc R U . . .
H34B H 0.0223 0.4685 0.0794 0.065 Uiso 1 1 calc R U . . .
H34C H 0.1825 0.4509 0.0516 0.065 Uiso 1 1 calc R U . . .


_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
Te C18 2.077(2) . ?
Te N1 2.2415(18) . ?
Te N3 2.2484(17) . ?
Te Cl1_b 3.457(13) . ?
Te Br1_a 3.4813(6) . ?
N1 C1 1.339(3) . ?
N1 C2 1.385(3) . ?
N2 C1 1.361(3) . ?
N2 C7 1.395(3) . ?
N2 C8 1.458(12) . ?
N2 C8A 1.50(3) . ?
N3 C23 1.342(3) . ?
N3 C24 1.384(3) . ?
N4 C23 1.367(3) . ?
N4 C29 1.396(3) . ?
N4 C30 1.471(3) . ?
C1 C13 1.462(3) . ?
C2 C7 1.386(3) . ?
C2 C3 1.403(3) . ?
C3 C4 1.387(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(3) . ?
C6 H6A 0.9500 . ?
C8 C9 1.527(6) . ?
C8 H8A 0.9598 . ?
C8 H8B 0.9600 . ?
C9 C10 1.524(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.523(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.513(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C8A C9A 1.535(15) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C9A C10A 1.537(13) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.520(11) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.510(15) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13 C18 1.401(3) . ?
C13 C14 1.402(3) . ?
C14 C15 1.401(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C19 1.537(3) . ?
C16 C17 1.400(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.406(3) . ?
C17 C23 1.449(3) . ?
C19 C20 1.530(3) . ?
C19 C22 1.537(3) . ?
C19 C21 1.539(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.393(3) . ?
C24 C29 1.401(3) . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.406(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.386(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(3) . ?
C28 H28A 0.9500 . ?
C30 C31 1.525(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.530(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.515(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
C18 Te N1 74.90(7) . . ?
C18 Te N3 75.14(7) . . ?
N1 Te N3 150.00(6) . . ?
C18 Te Cl1_b 168.5(2) . . ?
N1 Te Cl1_b 105.30(18) . . ?
N3 Te Cl1_b 103.74(18) . . ?
C18 Te Br1_a 167.42(6) . . ?
N1 Te Br1_a 110.33(4) . . ?
N3 Te Br1_a 98.74(5) . . ?
C1 N1 C2 107.35(18) . . ?
C1 N1 Te 114.67(13) . . ?
C2 N1 Te 137.67(14) . . ?
C1 N2 C7 106.93(18) . . ?
C1 N2 C8 126.5(4) . . ?
C7 N2 C8 126.2(3) . . ?
C1 N2 C8A 134.9(11) . . ?
C7 N2 C8A 117.3(10) . . ?
C23 N3 C24 108.00(17) . . ?
C23 N3 Te 113.78(14) . . ?
C24 N3 Te 137.39(14) . . ?
C23 N4 C29 107.23(16) . . ?
C23 N4 C30 129.86(18) . . ?
C29 N4 C30 122.83(17) . . ?
N1 C1 N2 110.71(18) . . ?
N1 C1 C13 116.96(18) . . ?
N2 C1 C13 132.31(19) . . ?
N1 C2 C7 108.09(18) . . ?
N1 C2 C3 130.1(2) . . ?
C7 C2 C3 121.80(19) . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 H3A 121.9 . . ?
C2 C3 H3A 121.9 . . ?
C3 C4 C5 121.8(2) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 121.9(2) . . ?
C6 C5 H5A 119.1 . . ?
C4 C5 H5A 119.1 . . ?
C5 C6 C7 116.3(2) . . ?
C5 C6 H6A 121.8 . . ?
C7 C6 H6A 121.8 . . ?
C2 C7 N2 106.91(18) . . ?
C2 C7 C6 122.0(2) . . ?
N2 C7 C6 131.1(2) . . ?
N2 C8 C9 116.1(7) . . ?
N2 C8 H8A 108.1 . . ?
C9 C8 H8A 107.9 . . ?
N2 C8 H8B 108.4 . . ?
C9 C8 H8B 108.5 . . ?
H8A C8 H8B 107.4 . . ?
C10 C9 C8 112.6(6) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 115.6(3) . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10B 108.4 . . ?
C9 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C12 C11 C10 112.8(4) . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C8A C9A 107(2) . . ?
N2 C8A H8AA 110.9 . . ?
C9A C8A H8AA 109.6 . . ?
N2 C8A H8AB 109.9 . . ?
C9A C8A H8AB 110.3 . . ?
H8AA C8A H8AB 108.7 . . ?
C8A C9A C10A 107.9(14) . . ?
C8A C9A H9AA 110.1 . . ?
C10A C9A H9AA 110.1 . . ?
C8A C9A H9AB 110.1 . . ?
C10A C9A H9AB 110.1 . . ?
H9AA C9A H9AB 108.4 . . ?
C11A C10A C9A 114.3(8) . . ?
C11A C10A H10C 108.7 . . ?
C9A C10A H10C 108.7 . . ?
C11A C10A H10D 108.7 . . ?
C9A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
C12A C11A C10A 113.7(13) . . ?
C12A C11A H11C 108.8 . . ?
C10A C11A H11C 108.8 . . ?
C12A C11A H11D 108.8 . . ?
C10A C11A H11D 108.8 . . ?
H11C C11A H11D 107.7 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C18 C13 C14 119.46(18) . . ?
C18 C13 C1 113.45(18) . . ?
C14 C13 C1 127.09(19) . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.6 . . ?
C16 C15 C14 118.54(19) . . ?
C16 C15 C19 119.42(18) . . ?
C14 C15 C19 121.98(19) . . ?
C15 C16 C17 121.98(19) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 118.52(19) . . ?
C16 C17 C23 127.86(18) . . ?
C18 C17 C23 113.60(18) . . ?
C13 C18 C17 120.52(18) . . ?
C13 C18 Te 119.94(14) . . ?
C17 C18 Te 119.51(15) . . ?
C20 C19 C15 111.82(18) . . ?
C20 C19 C22 107.63(18) . . ?
C15 C19 C22 110.73(18) . . ?
C20 C19 C21 108.7(2) . . ?
C15 C19 C21 107.99(17) . . ?
C22 C19 C21 109.93(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 N4 110.33(18) . . ?
N3 C23 C17 117.73(18) . . ?
N4 C23 C17 131.82(18) . . ?
N3 C24 C25 130.73(19) . . ?
N3 C24 C29 107.62(18) . . ?
C25 C24 C29 121.6(2) . . ?
C26 C25 C24 116.3(2) . . ?
C26 C25 H25A 121.8 . . ?
C24 C25 H25A 121.8 . . ?
C25 C26 C27 121.7(2) . . ?
C25 C26 H26A 119.2 . . ?
C27 C26 H26A 119.2 . . ?
C28 C27 C26 122.2(2) . . ?
C28 C27 H27A 118.9 . . ?
C26 C27 H27A 118.9 . . ?
C27 C28 C29 115.9(2) . . ?
C27 C28 H28A 122.0 . . ?
C29 C28 H28A 122.0 . . ?
C28 C29 N4 130.93(19) . . ?
C28 C29 C24 122.3(2) . . ?
N4 C29 C24 106.81(18) . . ?
N4 C30 C31 111.89(17) . . ?
N4 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N4 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C30 C31 C32 112.10(19) . . ?
C30 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 113.66(19) . . ?
C33 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 C34 113.1(2) . . ?
C32 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C32 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C2 N1 C1 N2 -0.4(2) . . . . ?
Te N1 C1 N2 -175.29(13) . . . . ?
C2 N1 C1 C13 178.18(18) . . . . ?
Te N1 C1 C13 3.3(2) . . . . ?
C7 N2 C1 N1 0.0(2) . . . . ?
C8 N2 C1 N1 172.9(4) . . . . ?
C8A N2 C1 N1 168.7(12) . . . . ?
C7 N2 C1 C13 -178.4(2) . . . . ?
C8 N2 C1 C13 -5.4(5) . . . . ?
C8A N2 C1 C13 -9.7(12) . . . . ?
C1 N1 C2 C7 0.7(2) . . . . ?
Te N1 C2 C7 173.79(16) . . . . ?
C1 N1 C2 C3 179.3(2) . . . . ?
Te N1 C2 C3 -7.6(4) . . . . ?
N1 C2 C3 C4 -178.0(2) . . . . ?
C7 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 C6 -1.1(4) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
N1 C2 C7 N2 -0.8(2) . . . . ?
C3 C2 C7 N2 -179.50(19) . . . . ?
N1 C2 C7 C6 178.61(19) . . . . ?
C3 C2 C7 C6 -0.1(3) . . . . ?
C1 N2 C7 C2 0.5(2) . . . . ?
C8 N2 C7 C2 -172.5(5) . . . . ?
C8A N2 C7 C2 -170.5(10) . . . . ?
C1 N2 C7 C6 -178.8(2) . . . . ?
C8 N2 C7 C6 8.2(6) . . . . ?
C8A N2 C7 C6 10.2(11) . . . . ?
C5 C6 C7 C2 -0.8(3) . . . . ?
C5 C6 C7 N2 178.4(2) . . . . ?
C1 N2 C8 C9 89.8(7) . . . . ?
C7 N2 C8 C9 -98.6(5) . . . . ?
C8A N2 C8 C9 -110(9) . . . . ?
N2 C8 C9 C10 -166.7(5) . . . . ?
C8 C9 C10 C11 -59.9(5) . . . . ?
C9 C10 C11 C12 170.8(5) . . . . ?
C1 N2 C8A C9A 96.8(18) . . . . ?
C7 N2 C8A C9A -95.3(13) . . . . ?
C8 N2 C8A C9A 74(8) . . . . ?
N2 C8A C9A C10A 174.4(12) . . . . ?
C8A C9A C10A C11A 72.3(15) . . . . ?
C9A C10A C11A C12A -170.5(12) . . . . ?
N1 C1 C13 C18 -2.7(3) . . . . ?
N2 C1 C13 C18 175.6(2) . . . . ?
N1 C1 C13 C14 178.2(2) . . . . ?
N2 C1 C13 C14 -3.6(4) . . . . ?
C18 C13 C14 C15 0.6(3) . . . . ?
C1 C13 C14 C15 179.7(2) . . . . ?
C13 C14 C15 C16 -1.4(3) . . . . ?
C13 C14 C15 C19 -178.50(19) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C19 C15 C16 C17 176.95(19) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C15 C16 C17 C23 -175.5(2) . . . . ?
C14 C13 C18 C17 1.9(3) . . . . ?
C1 C13 C18 C17 -177.36(18) . . . . ?
C14 C13 C18 Te 179.85(15) . . . . ?
C1 C13 C18 Te 0.6(2) . . . . ?
C16 C17 C18 C13 -3.4(3) . . . . ?
C23 C17 C18 C13 174.93(19) . . . . ?
C16 C17 C18 Te 178.59(15) . . . . ?
C23 C17 C18 Te -3.0(2) . . . . ?
C16 C15 C19 C20 170.7(2) . . . . ?
C14 C15 C19 C20 -12.3(3) . . . . ?
C16 C15 C19 C22 50.6(3) . . . . ?
C14 C15 C19 C22 -132.3(2) . . . . ?
C16 C15 C19 C21 -69.8(3) . . . . ?
C14 C15 C19 C21 107.3(2) . . . . ?
C24 N3 C23 N4 -0.1(2) . . . . ?
Te N3 C23 N4 171.35(13) . . . . ?
C24 N3 C23 C17 -176.63(18) . . . . ?
Te N3 C23 C17 -5.2(2) . . . . ?
C29 N4 C23 N3 -0.4(2) . . . . ?
C30 N4 C23 N3 -177.15(19) . . . . ?
C29 N4 C23 C17 175.5(2) . . . . ?
C30 N4 C23 C17 -1.3(4) . . . . ?
C16 C17 C23 N3 -176.3(2) . . . . ?
C18 C17 C23 N3 5.5(3) . . . . ?
C16 C17 C23 N4 8.0(4) . . . . ?
C18 C17 C23 N4 -170.2(2) . . . . ?
C23 N3 C24 C25 178.6(2) . . . . ?
Te N3 C24 C25 10.3(4) . . . . ?
C23 N3 C24 C29 0.6(2) . . . . ?
Te N3 C24 C29 -167.81(16) . . . . ?
N3 C24 C25 C26 -178.7(2) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C27 0.6(4) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C26 C27 C28 C29 -0.8(3) . . . . ?
C27 C28 C29 N4 179.8(2) . . . . ?
C27 C28 C29 C24 0.6(3) . . . . ?
C23 N4 C29 C28 -178.6(2) . . . . ?
C30 N4 C29 C28 -1.6(3) . . . . ?
C23 N4 C29 C24 0.8(2) . . . . ?
C30 N4 C29 C24 177.77(18) . . . . ?
N3 C24 C29 C28 178.6(2) . . . . ?
C25 C24 C29 C28 0.3(3) . . . . ?
N3 C24 C29 N4 -0.8(2) . . . . ?
C25 C24 C29 N4 -179.1(2) . . . . ?
C23 N4 C30 C31 -93.5(3) . . . . ?
C29 N4 C30 C31 90.2(2) . . . . ?
N4 C30 C31 C32 -177.12(18) . . . . ?
C30 C31 C32 C33 -75.1(3) . . . . ?
C31 C32 C33 C34 -175.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C25 H25A Br1_a 0.95 3.06 3.937(2) 154.0 .
C28 H28A Br1_a 0.95 2.85 3.721(2) 152.7 4_565
C28 H28A Cl1_b 0.95 2.68 3.544(12) 150.7 4_565
C30 H30A Br1_a 0.99 2.75 3.707(2) 163.3 4_565
C30 H30A Cl1_b 0.99 2.81 3.773(13) 165.5 4_565

_refine_diff_density_max         1.303
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.125

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_shelx_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 1562921'
_audit_update_record             
;
2017-07-18 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H41 N4 Te), Hg Cl4'
_chemical_formula_sum            'C68 H82 Cl4 Hg N8 Te2'
_chemical_formula_weight         1609.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.4707(2)
_cell_length_b                   14.0869(2)
_cell_length_c                   20.2109(2)
_cell_angle_alpha                97.1380(10)
_cell_angle_beta                 104.9700(10)
_cell_angle_gamma                99.0860(10)
_cell_volume                     3335.90(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36808
_cell_measurement_theta_min      2.0060
_cell_measurement_theta_max      31.2170

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             1596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.371
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62111
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65290
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.969
_diffrn_reflns_theta_max         31.199
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19384
_reflns_number_gt                17000
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'Shelxt (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'Shelxtl (Sheldrick 2008)'
_computing_publication_material  'Shelxtl (Sheldrick 2008)'
_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)+(0.0370P)²+2.6488P] 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         19384
_refine_ls_number_parameters     758
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0784
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg Hg 0.48988(2) 0.62722(2) 0.74504(2) 0.02125(3) Uani 1 1 d . . . . .
Cl1 Cl 0.63857(6) 0.53758(5) 0.80469(4) 0.02280(14) Uani 1 1 d . . . . .
Cl2 Cl 0.50286(6) 0.68655(5) 0.63684(4) 0.02361(14) Uani 1 1 d . . . . .
Cl3 Cl 0.32168(6) 0.49033(6) 0.71505(4) 0.02714(15) Uani 1 1 d . . . . .
Cl4 Cl 0.50765(8) 0.76615(6) 0.83953(4) 0.03253(18) Uani 1 1 d . . . . .
Te1 Te 0.86620(2) 0.39081(2) 0.38699(2) 0.01485(4) Uani 1 1 d . . . . .
N1A N 0.9543(2) 0.36050(17) 0.30495(11) 0.0167(4) Uani 1 1 d . . . . .
N2A N 1.10181(19) 0.31624(17) 0.27562(11) 0.0170(4) Uani 1 1 d . . . . .
N3A N 0.9416(2) 0.38220(17) 0.60602(11) 0.0165(4) Uani 1 1 d . . . . .
N4A N 0.8605(2) 0.39683(16) 0.49692(12) 0.0170(4) Uani 1 1 d . . . . .
C1A C 1.0484(2) 0.32496(19) 0.32625(14) 0.0167(5) Uani 1 1 d . . . . .
C2A C 0.9474(2) 0.3795(2) 0.23831(13) 0.0170(5) Uani 1 1 d . . . . .
C3A C 0.8703(2) 0.4227(2) 0.19498(14) 0.0204(5) Uani 1 1 d . . . . .
H3AA H 0.806180 0.439596 0.207127 0.024 Uiso 1 1 calc R U . . .
C4A C 0.8923(3) 0.4396(2) 0.13313(15) 0.0246(6) Uani 1 1 d . . . . .
H4AA H 0.843019 0.470411 0.102576 0.029 Uiso 1 1 calc R U . . .
C5A C 0.9852(3) 0.4124(2) 0.11459(16) 0.0283(7) Uani 1 1 d . . . . .
H5AA H 0.996556 0.424546 0.071456 0.034 Uiso 1 1 calc R U . . .
C6A C 1.0608(3) 0.3685(2) 0.15684(15) 0.0238(6) Uani 1 1 d . . . . .
H6AA H 1.123530 0.349976 0.143833 0.029 Uiso 1 1 calc R U . . .
C7A C 1.0405(2) 0.3526(2) 0.21980(14) 0.0186(5) Uani 1 1 d . . . . .
C8A C 1.2107(2) 0.2853(2) 0.27934(15) 0.0230(6) Uani 1 1 d . . . . .
H8AA H 1.260666 0.305917 0.327523 0.028 Uiso 1 1 calc R U . . .
H8AB H 1.247696 0.319401 0.248659 0.028 Uiso 1 1 calc R U . . .
C9A C 1.1995(3) 0.1767(3) 0.25852(18) 0.0318(7) Uani 1 1 d . . . . .
H9AA H 1.149141 0.141831 0.282139 0.038 Uiso 1 1 calc R U . . .
H9AB H 1.274885 0.159493 0.274290 0.038 Uiso 1 1 calc R U . . .
C10A C 1.1513(3) 0.1424(3) 0.17919(19) 0.0379(8) Uani 1 1 d . . . . .
H10A H 1.075427 0.158789 0.163933 0.045 Uiso 1 1 calc R U . . .
H10B H 1.200729 0.179206 0.155845 0.045 Uiso 1 1 calc R U . . .
C11A C 1.1414(3) 0.0348(3) 0.1556(2) 0.0442(9) Uani 1 1 d . . . . .
H11A H 1.105483 0.018659 0.104780 0.053 Uiso 1 1 calc R U . . .
H11B H 1.090957 -0.002203 0.178273 0.053 Uiso 1 1 calc R U . . .
C12A C 1.2555(4) 0.0015(3) 0.1722(2) 0.0529(11) Uani 1 1 d . . . . .
H12A H 1.245239 -0.065568 0.148169 0.079 Uiso 1 1 calc R U . . .
H12B H 1.283959 0.004007 0.222512 0.079 Uiso 1 1 calc R U . . .
H12C H 1.309949 0.044724 0.156630 0.079 Uiso 1 1 calc R U . . .
C13A C 1.0812(2) 0.3108(2) 0.39890(14) 0.0166(5) Uani 1 1 d . . . . .
C14A C 1.1752(2) 0.2746(2) 0.43314(15) 0.0192(5) Uani 1 1 d . . . . .
H14A H 1.222899 0.251927 0.407498 0.023 Uiso 1 1 calc R U . . .
C15A C 1.2000(2) 0.2714(2) 0.50418(14) 0.0171(5) Uani 1 1 d . . . . .
C16A C 1.1284(2) 0.3038(2) 0.54097(14) 0.0178(5) Uani 1 1 d . . . . .
H16A H 1.145323 0.302749 0.589445 0.021 Uiso 1 1 calc R U . . .
C17A C 1.0322(2) 0.33778(19) 0.50819(13) 0.0157(5) Uani 1 1 d . . . . .
C18A C 1.0087(2) 0.34100(19) 0.43641(14) 0.0163(5) Uani 1 1 d . . . . .
C19A C 1.3074(2) 0.2382(2) 0.54221(15) 0.0200(5) Uani 1 1 d . . . . .
C20A C 1.3424(3) 0.1645(3) 0.49332(18) 0.0319(7) Uani 1 1 d . . . . .
H20A H 1.277415 0.111540 0.469941 0.048 Uiso 1 1 calc R U . . .
H20B H 1.404138 0.137679 0.520302 0.048 Uiso 1 1 calc R U . . .
H20C H 1.367872 0.197351 0.458489 0.048 Uiso 1 1 calc R U . . .
C21A C 1.4029(3) 0.3292(2) 0.5687(2) 0.0377(9) Uani 1 1 d . . . . .
H21A H 1.471882 0.310781 0.595184 0.057 Uiso 1 1 calc R U . . .
H21B H 1.380295 0.377587 0.598803 0.057 Uiso 1 1 calc R U . . .
H21C H 1.417383 0.357120 0.529073 0.057 Uiso 1 1 calc R U . . .
C22A C 1.2894(3) 0.1910(3) 0.60389(17) 0.0312(7) Uani 1 1 d . . . . .
H22A H 1.220312 0.140392 0.588227 0.047 Uiso 1 1 calc R U . . .
H22B H 1.281975 0.240893 0.639933 0.047 Uiso 1 1 calc R U . . .
H22C H 1.354384 0.161692 0.622954 0.047 Uiso 1 1 calc R U . . .
C23A C 0.9481(2) 0.37023(19) 0.53917(13) 0.0162(5) Uani 1 1 d . . . . .
C24A C 0.8437(2) 0.41890(19) 0.60567(14) 0.0171(5) Uani 1 1 d . . . . .
C25A C 0.7962(3) 0.4451(2) 0.65917(15) 0.0212(6) Uani 1 1 d . . . . .
H25A H 0.829705 0.438557 0.705820 0.025 Uiso 1 1 calc R U . . .
C26A C 0.6978(3) 0.4812(2) 0.64035(16) 0.0238(6) Uani 1 1 d . . . . .
H26A H 0.662356 0.499331 0.675035 0.029 Uiso 1 1 calc R U . . .
C27A C 0.6486(3) 0.4919(2) 0.57161(16) 0.0228(6) Uani 1 1 d . . . . .
H27A H 0.581905 0.518426 0.561274 0.027 Uiso 1 1 calc R U . . .
C28A C 0.6948(2) 0.4647(2) 0.51841(15) 0.0194(5) Uani 1 1 d . . . . .
H28A H 0.660977 0.470959 0.471721 0.023 Uiso 1 1 calc R U . . .
C29A C 0.7935(2) 0.42779(19) 0.53717(14) 0.0166(5) Uani 1 1 d . . . . .
C30A C 1.0235(2) 0.3703(2) 0.66943(14) 0.0200(5) Uani 1 1 d . . . . .
H30A H 1.016972 0.415374 0.709242 0.024 Uiso 1 1 calc R U . . .
H30B H 1.100855 0.389068 0.664967 0.024 Uiso 1 1 calc R U . . .
C31A C 1.0073(3) 0.2664(2) 0.68501(15) 0.0226(6) Uani 1 1 d . . . . .
H31A H 1.018779 0.221196 0.647008 0.027 Uiso 1 1 calc R U . . .
H31B H 0.929083 0.245726 0.687628 0.027 Uiso 1 1 calc R U . . .
C32A C 1.0919(3) 0.2618(3) 0.75405(16) 0.0304(7) Uani 1 1 d . . . . .
H32A H 1.169576 0.275381 0.749178 0.037 Uiso 1 1 calc R U . . .
H32B H 1.086747 0.313296 0.790502 0.037 Uiso 1 1 calc R U . . .
C33A C 1.0714(3) 0.1631(3) 0.77716(18) 0.0376(8) Uani 1 1 d . . . . .
H33A H 1.120781 0.167931 0.824956 0.045 Uiso 1 1 calc R U . . .
H33B H 0.991820 0.147234 0.778491 0.045 Uiso 1 1 calc R U . . .
C34A C 1.0939(4) 0.0809(3) 0.7302(2) 0.0528(11) Uani 1 1 d . . . . .
H34A H 1.092344 0.022417 0.751964 0.079 Uiso 1 1 calc R U . . .
H34B H 1.168454 0.100106 0.722959 0.079 Uiso 1 1 calc R U . . .
H34C H 1.035506 0.066803 0.685371 0.079 Uiso 1 1 calc R U . . .
C1B C 0.4754(2) 1.0873(2) 0.76642(14) 0.0191(5) Uani 1 1 d . . . . .
Te2 Te 0.47690(2) 1.30298(2) 0.81556(2) 0.01799(4) Uani 1 1 d . . . . .
N1B N 0.5247(2) 1.17406(17) 0.75698(12) 0.0199(5) Uani 1 1 d . . . . .
N2B N 0.4846(2) 1.01372(18) 0.71885(13) 0.0223(5) Uani 1 1 d . . . . .
N3B N 0.3129(2) 1.33628(17) 0.97709(12) 0.0184(5) Uani 1 1 d . . . . .
N4B N 0.3948(2) 1.36080(17) 0.89322(12) 0.0190(5) Uani 1 1 d . . . . .
C2B C 0.5706(2) 1.1569(2) 0.70190(15) 0.0216(6) Uani 1 1 d . . . . .
C3B C 0.6311(3) 1.2215(2) 0.67138(16) 0.0246(6) Uani 1 1 d . . . . .
H3BA H 0.649744 1.289737 0.688459 0.029 Uiso 1 1 calc R U . . .
C4B C 0.6628(3) 1.1814(2) 0.61486(17) 0.0286(7) Uani 1 1 d . . . . .
H4BA H 0.704058 1.223230 0.592661 0.034 Uiso 1 1 calc R U . . .
C5B C 0.6355(3) 1.0807(3) 0.58966(18) 0.0317(7) Uani 1 1 d . . . . .
H5BA H 0.657933 1.056345 0.550415 0.038 Uiso 1 1 calc R U . . .
C6B C 0.5769(3) 1.0159(2) 0.62021(17) 0.0285(7) Uani 1 1 d . . . . .
H6BA H 0.559769 0.947614 0.603470 0.034 Uiso 1 1 calc R U . . .
C7B C 0.5442(3) 1.0560(2) 0.67705(15) 0.0226(6) Uani 1 1 d . . . . .
C8B C 0.4319(3) 0.9092(2) 0.70719(18) 0.0320(7) Uani 1 1 d . . . . .
H8BA H 0.448169 0.885182 0.752022 0.038 Uiso 1 1 calc R U . . .
H8BB H 0.465060 0.871518 0.675721 0.038 Uiso 1 1 calc R U . . .
C9B C 0.3041(3) 0.8929(2) 0.67539(17) 0.0380(9) Uani 1 1 d . . . . .
H9BA H 0.273525 0.939527 0.702774 0.046 Uiso 1 1 calc R U . . .
H9BB H 0.269743 0.826201 0.679088 0.046 Uiso 1 1 calc R U . . .
C10B C 0.2685(3) 0.9054(3) 0.59908(17) 0.0362(8) Uani 1 1 d . . . . .
H10C H 0.312671 0.967515 0.593988 0.043 Uiso 1 1 calc R U . . .
H10D H 0.287270 0.851636 0.570443 0.043 Uiso 1 1 calc R U . . .
C11B C 0.1430(3) 0.9057(3) 0.57158(19) 0.0402(9) Uani 1 1 d . . . . .
H11C H 0.125411 0.962602 0.597700 0.048 Uiso 1 1 calc R U . . .
H11D H 0.098777 0.845965 0.580156 0.048 Uiso 1 1 calc R U . . .
C12B C 0.1060(4) 0.9099(3) 0.4943(2) 0.0468(10) Uani 1 1 d . . . . .
H12D H 0.023428 0.902343 0.478533 0.070 Uiso 1 1 calc R U . . .
H12E H 0.129226 0.857121 0.468404 0.070 Uiso 1 1 calc R U . . .
H12F H 0.141480 0.972924 0.486228 0.070 Uiso 1 1 calc R U . . .
C13B C 0.4194(3) 1.0864(2) 0.82197(14) 0.0200(5) Uani 1 1 d . . . . .
C14B C 0.3753(3) 1.0057(2) 0.84718(15) 0.0221(6) Uani 1 1 d . . . . .
H14B H 0.381711 0.942374 0.828296 0.026 Uiso 1 1 calc R U . . .
C15B C 0.3217(2) 1.0164(2) 0.89983(15) 0.0211(6) Uani 1 1 d . . . . .
C16B C 0.3148(2) 1.1102(2) 0.92803(15) 0.0207(6) Uani 1 1 d . . . . .
H16B H 0.279828 1.118110 0.964355 0.025 Uiso 1 1 calc R U . . .
C17B C 0.3583(2) 1.1925(2) 0.90403(14) 0.0188(5) Uani 1 1 d . . . . .
C18B C 0.4115(2) 1.1807(2) 0.85085(14) 0.0185(5) Uani 1 1 d . . . . .
C19B C 0.2733(3) 0.9262(2) 0.92656(17) 0.0257(6) Uani 1 1 d . . . . .
C20B C 0.2191(4) 0.8395(3) 0.8667(2) 0.0426(9) Uani 1 1 d . . . . .
H20D H 0.276950 0.821479 0.845460 0.064 Uiso 1 1 calc R U . . .
H20E H 0.159198 0.857977 0.831722 0.064 Uiso 1 1 calc R U . . .
H20F H 0.186669 0.783875 0.884841 0.064 Uiso 1 1 calc R U . . .
C21B C 0.3685(3) 0.8972(3) 0.9795(2) 0.0416(9) Uani 1 1 d . . . . .
H21D H 0.401911 0.951206 1.018771 0.062 Uiso 1 1 calc R U . . .
H21E H 0.426744 0.882418 0.957542 0.062 Uiso 1 1 calc R U . . .
H21F H 0.337933 0.839414 0.996291 0.062 Uiso 1 1 calc R U . . .
C22B C 0.1807(4) 0.9480(3) 0.9607(2) 0.0460(10) Uani 1 1 d . . . . .
H22D H 0.214784 0.996740 1.003119 0.069 Uiso 1 1 calc R U . . .
H22E H 0.144791 0.887815 0.972517 0.069 Uiso 1 1 calc R U . . .
H22F H 0.123534 0.973148 0.928250 0.069 Uiso 1 1 calc R U . . .
C23B C 0.3523(2) 1.2938(2) 0.92629(14) 0.0192(5) Uani 1 1 d . . . . .
C24B C 0.3320(2) 1.4365(2) 0.97665(14) 0.0180(5) Uani 1 1 d . . . . .
C25B C 0.3119(2) 1.5142(2) 1.01860(14) 0.0200(5) Uani 1 1 d . . . . .
H25B H 0.277892 1.504407 1.054837 0.024 Uiso 1 1 calc R U . . .
C26B C 0.3440(3) 1.6061(2) 1.00461(14) 0.0210(6) Uani 1 1 d . . . . .
H26B H 0.331270 1.660902 1.031810 0.025 Uiso 1 1 calc R U . . .
C27B C 0.3951(2) 1.6212(2) 0.95134(14) 0.0199(5) Uani 1 1 d . . . . .
H27B H 0.415523 1.685808 0.943475 0.024 Uiso 1 1 calc R U . . .
C28B C 0.4163(2) 1.5449(2) 0.91030(15) 0.0197(5) Uani 1 1 d . . . . .
H28B H 0.451400 1.555360 0.874617 0.024 Uiso 1 1 calc R U . . .
C29B C 0.3837(2) 1.4511(2) 0.92365(14) 0.0177(5) Uani 1 1 d . . . . .
C30B C 0.2566(3) 1.2903(2) 1.02419(14) 0.0220(6) Uani 1 1 d . . . . .
H30C H 0.261935 1.340134 1.064623 0.026 Uiso 1 1 calc R U . . .
H30D H 0.297025 1.239336 1.041766 0.026 Uiso 1 1 calc R U . . .
C31B C 0.1321(3) 1.2441(2) 0.98915(16) 0.0245(6) Uani 1 1 d . . . . .
H31C H 0.097519 1.222061 1.024919 0.029 Uiso 1 1 calc R U . . .
H31D H 0.128009 1.185631 0.955220 0.029 Uiso 1 1 calc R U . . .
C32B C 0.0620(3) 1.3113(2) 0.95149(17) 0.0270(6) Uani 1 1 d . . . . .
H32C H 0.071354 1.372701 0.983972 0.032 Uiso 1 1 calc R U . . .
H32D H 0.090961 1.327943 0.912301 0.032 Uiso 1 1 calc R U . . .
C33B C -0.0635(3) 1.2652(3) 0.9237(2) 0.0367(8) Uani 1 1 d . . . . .
H33C H -0.093896 1.254959 0.963460 0.044 Uiso 1 1 calc R U . . .
H33D H -0.071807 1.200266 0.895527 0.044 Uiso 1 1 calc R U . . .
C34B C -0.1343(3) 1.3255(4) 0.8792(3) 0.0542(11) Uani 1 1 d . . . . .
H34D H -0.213801 1.291897 0.863802 0.081 Uiso 1 1 calc R U . . .
H34E H -0.106943 1.333829 0.838598 0.081 Uiso 1 1 calc R U . . .
H34F H -0.127553 1.389694 0.906769 0.081 Uiso 1 1 calc R U . . .


_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
Hg Cl2 2.4700(7) . ?
Hg Cl4 2.4985(8) . ?
Hg Cl3 2.5022(8) . ?
Hg Cl1 2.5396(7) . ?
Te1 C18A 2.074(3) . ?
Te1 N4A 2.233(2) . ?
Te1 N1A 2.248(2) . ?
N1A C1A 1.338(3) . ?
N1A C2A 1.389(3) . ?
N2A C1A 1.361(3) . ?
N2A C7A 1.394(3) . ?
N2A C8A 1.477(4) . ?
N3A C23A 1.366(3) . ?
N3A C24A 1.399(3) . ?
N3A C30A 1.464(3) . ?
N4A C23A 1.338(3) . ?
N4A C29A 1.389(3) . ?
C1A C13A 1.467(4) . ?
C2A C3A 1.394(4) . ?
C2A C7A 1.400(4) . ?
C3A C4A 1.388(4) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.400(4) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.378(4) . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.397(4) . ?
C6A H6AA 0.9500 . ?
C8A C9A 1.510(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.544(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A C11A 1.508(5) . ?
C10A H10A 0.9900 . ?
C10A H10B 0.9900 . ?
C11A C12A 1.536(5) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A C18A 1.403(4) . ?
C13A C14A 1.403(4) . ?
C14A C15A 1.397(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(4) . ?
C15A C19A 1.535(4) . ?
C16A C17A 1.398(4) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.412(4) . ?
C17A C23A 1.456(4) . ?
C19A C22A 1.533(4) . ?
C19A C20A 1.534(4) . ?
C19A C21A 1.538(4) . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C24A C29A 1.395(4) . ?
C24A C25A 1.399(4) . ?
C25A C26A 1.384(4) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.403(4) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.387(4) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.392(4) . ?
C28A H28A 0.9500 . ?
C30A C31A 1.528(4) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.532(4) . ?
C31A H31A 0.9900 . ?
C31A H31B 0.9900 . ?
C32A C33A 1.526(5) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.512(6) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C1B N1B 1.338(4) . ?
C1B N2B 1.364(4) . ?
C1B C13B 1.468(4) . ?
Te2 C18B 2.074(3) . ?
Te2 N4B 2.225(2) . ?
Te2 N1B 2.287(2) . ?
N1B C2B 1.389(4) . ?
N2B C7B 1.389(4) . ?
N2B C8B 1.477(4) . ?
N3B C23B 1.362(4) . ?
N3B C24B 1.395(4) . ?
N3B C30B 1.475(4) . ?
N4B C23B 1.342(4) . ?
N4B C29B 1.385(3) . ?
C2B C3B 1.394(4) . ?
C2B C7B 1.403(4) . ?
C3B C4B 1.387(4) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.402(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.383(5) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.400(4) . ?
C6B H6BA 0.9500 . ?
C8B C9B 1.524(5) . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?
C9B C10B 1.531(5) . ?
C9B H9BA 0.9900 . ?
C9B H9BB 0.9900 . ?
C10B C11B 1.520(6) . ?
C10B H10C 0.9900 . ?
C10B H10D 0.9900 . ?
C11B C12B 1.522(5) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.395(4) . ?
C13B C18B 1.412(4) . ?
C14B C15B 1.400(4) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.396(4) . ?
C15B C19B 1.539(4) . ?
C16B C17B 1.397(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.408(4) . ?
C17B C23B 1.461(4) . ?
C19B C21B 1.525(5) . ?
C19B C20B 1.536(5) . ?
C19B C22B 1.542(5) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C24B C25B 1.396(4) . ?
C24B C29B 1.405(4) . ?
C25B C26B 1.378(4) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.407(4) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.377(4) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.400(4) . ?
C28B H28B 0.9500 . ?
C30B C31B 1.527(4) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.528(4) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C33B 1.524(5) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.525(5) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 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
Cl2 Hg Cl4 110.93(2) . . ?
Cl2 Hg Cl3 108.10(3) . . ?
Cl4 Hg Cl3 118.74(3) . . ?
Cl2 Hg Cl1 119.36(2) . . ?
Cl4 Hg Cl1 101.49(3) . . ?
Cl3 Hg Cl1 98.16(2) . . ?
C18A Te1 N4A 75.20(9) . . ?
C18A Te1 N1A 74.77(9) . . ?
N4A Te1 N1A 149.93(8) . . ?
C1A N1A C2A 107.3(2) . . ?
C1A N1A Te1 114.67(17) . . ?
C2A N1A Te1 137.43(18) . . ?
C1A N2A C7A 107.0(2) . . ?
C1A N2A C8A 128.3(2) . . ?
C7A N2A C8A 124.5(2) . . ?
C23A N3A C24A 106.9(2) . . ?
C23A N3A C30A 129.2(2) . . ?
C24A N3A C30A 123.6(2) . . ?
C23A N4A C29A 107.6(2) . . ?
C23A N4A Te1 114.76(17) . . ?
C29A N4A Te1 137.49(18) . . ?
N1A C1A N2A 111.1(2) . . ?
N1A C1A C13A 117.1(2) . . ?
N2A C1A C13A 131.6(2) . . ?
N1A C2A C3A 130.2(3) . . ?
N1A C2A C7A 107.7(2) . . ?
C3A C2A C7A 121.9(2) . . ?
C4A C3A C2A 116.3(3) . . ?
C4A C3A H3AA 121.9 . . ?
C2A C3A H3AA 121.9 . . ?
C3A C4A C5A 121.7(3) . . ?
C3A C4A H4AA 119.1 . . ?
C5A C4A H4AA 119.1 . . ?
C6A C5A C4A 122.2(3) . . ?
C6A C5A H5AA 118.9 . . ?
C4A C5A H5AA 118.9 . . ?
C5A C6A C7A 116.6(3) . . ?
C5A C6A H6AA 121.7 . . ?
C7A C6A H6AA 121.7 . . ?
N2A C7A C6A 131.8(3) . . ?
N2A C7A C2A 106.8(2) . . ?
C6A C7A C2A 121.3(3) . . ?
N2A C8A C9A 114.0(3) . . ?
N2A C8A H8AA 108.8 . . ?
C9A C8A H8AA 108.8 . . ?
N2A C8A H8AB 108.8 . . ?
C9A C8A H8AB 108.8 . . ?
H8AA C8A H8AB 107.7 . . ?
C8A C9A C10A 112.4(3) . . ?
C8A C9A H9AA 109.1 . . ?
C10A C9A H9AA 109.1 . . ?
C8A C9A H9AB 109.1 . . ?
C10A C9A H9AB 109.1 . . ?
H9AA C9A H9AB 107.9 . . ?
C11A C10A C9A 114.4(3) . . ?
C11A C10A H10A 108.7 . . ?
C9A C10A H10A 108.7 . . ?
C11A C10A H10B 108.7 . . ?
C9A C10A H10B 108.7 . . ?
H10A C10A H10B 107.6 . . ?
C10A C11A C12A 113.6(3) . . ?
C10A C11A H11A 108.8 . . ?
C12A C11A H11A 108.8 . . ?
C10A C11A H11B 108.8 . . ?
C12A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C18A C13A C14A 119.2(2) . . ?
C18A C13A C1A 113.1(2) . . ?
C14A C13A C1A 127.7(2) . . ?
C15A C14A C13A 121.3(3) . . ?
C15A C14A H14A 119.4 . . ?
C13A C14A H14A 119.4 . . ?
C16A C15A C14A 118.7(2) . . ?
C16A C15A C19A 120.3(2) . . ?
C14A C15A C19A 120.9(2) . . ?
C15A C16A C17A 121.6(2) . . ?
C15A C16A H16A 119.2 . . ?
C17A C16A H16A 119.2 . . ?
C16A C17A C18A 118.9(2) . . ?
C16A C17A C23A 127.6(2) . . ?
C18A C17A C23A 113.4(2) . . ?
C13A C18A C17A 120.3(2) . . ?
C13A C18A Te1 120.3(2) . . ?
C17A C18A Te1 119.42(19) . . ?
C22A C19A C20A 108.6(3) . . ?
C22A C19A C15A 110.9(2) . . ?
C20A C19A C15A 111.4(2) . . ?
C22A C19A C21A 109.5(3) . . ?
C20A C19A C21A 108.9(3) . . ?
C15A C19A C21A 107.6(2) . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C19A C22A H22A 109.5 . . ?
C19A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C19A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N4A C23A N3A 110.8(2) . . ?
N4A C23A C17A 117.1(2) . . ?
N3A C23A C17A 132.0(2) . . ?
C29A C24A N3A 106.9(2) . . ?
C29A C24A C25A 121.6(3) . . ?
N3A C24A C25A 131.5(3) . . ?
C26A C25A C24A 116.3(3) . . ?
C26A C25A H25A 121.9 . . ?
C24A C25A H25A 121.9 . . ?
C25A C26A C27A 122.0(3) . . ?
C25A C26A H26A 119.0 . . ?
C27A C26A H26A 119.0 . . ?
C28A C27A C26A 121.7(3) . . ?
C28A C27A H27A 119.1 . . ?
C26A C27A H27A 119.1 . . ?
C27A C28A C29A 116.3(3) . . ?
C27A C28A H28A 121.8 . . ?
C29A C28A H28A 121.8 . . ?
N4A C29A C28A 130.1(3) . . ?
N4A C29A C24A 107.9(2) . . ?
C28A C29A C24A 122.0(2) . . ?
N3A C30A C31A 113.6(2) . . ?
N3A C30A H30A 108.8 . . ?
C31A C30A H30A 108.8 . . ?
N3A C30A H30B 108.8 . . ?
C31A C30A H30B 108.8 . . ?
H30A C30A H30B 107.7 . . ?
C30A C31A C32A 110.2(3) . . ?
C30A C31A H31A 109.6 . . ?
C32A C31A H31A 109.6 . . ?
C30A C31A H31B 109.6 . . ?
C32A C31A H31B 109.6 . . ?
H31A C31A H31B 108.1 . . ?
C33A C32A C31A 113.0(3) . . ?
C33A C32A H32A 109.0 . . ?
C31A C32A H32A 109.0 . . ?
C33A C32A H32B 109.0 . . ?
C31A C32A H32B 109.0 . . ?
H32A C32A H32B 107.8 . . ?
C34A C33A C32A 113.4(3) . . ?
C34A C33A H33A 108.9 . . ?
C32A C33A H33A 108.9 . . ?
C34A C33A H33B 108.9 . . ?
C32A C33A H33B 108.9 . . ?
H33A C33A H33B 107.7 . . ?
C33A C34A H34A 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C33A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N1B C1B N2B 111.0(3) . . ?
N1B C1B C13B 117.5(2) . . ?
N2B C1B C13B 131.4(3) . . ?
C18B Te2 N4B 75.43(10) . . ?
C18B Te2 N1B 74.42(10) . . ?
N4B Te2 N1B 149.85(9) . . ?
C1B N1B C2B 107.2(2) . . ?
C1B N1B Te2 113.31(19) . . ?
C2B N1B Te2 137.58(19) . . ?
C1B N2B C7B 107.3(2) . . ?
C1B N2B C8B 127.7(3) . . ?
C7B N2B C8B 124.7(3) . . ?
C23B N3B C24B 107.2(2) . . ?
C23B N3B C30B 129.2(2) . . ?
C24B N3B C30B 123.6(2) . . ?
C23B N4B C29B 107.4(2) . . ?
C23B N4B Te2 114.66(18) . . ?
C29B N4B Te2 137.56(19) . . ?
N1B C2B C3B 130.6(3) . . ?
N1B C2B C7B 107.9(3) . . ?
C3B C2B C7B 121.5(3) . . ?
C4B C3B C2B 116.8(3) . . ?
C4B C3B H3BA 121.6 . . ?
C2B C3B H3BA 121.6 . . ?
C3B C4B C5B 121.7(3) . . ?
C3B C4B H4BA 119.2 . . ?
C5B C4B H4BA 119.2 . . ?
C6B C5B C4B 122.0(3) . . ?
C6B C5B H5BA 119.0 . . ?
C4B C5B H5BA 119.0 . . ?
C5B C6B C7B 116.6(3) . . ?
C5B C6B H6BA 121.7 . . ?
C7B C6B H6BA 121.7 . . ?
N2B C7B C6B 132.0(3) . . ?
N2B C7B C2B 106.6(3) . . ?
C6B C7B C2B 121.4(3) . . ?
N2B C8B C9B 111.2(3) . . ?
N2B C8B H8BA 109.4 . . ?
C9B C8B H8BA 109.4 . . ?
N2B C8B H8BB 109.4 . . ?
C9B C8B H8BB 109.4 . . ?
H8BA C8B H8BB 108.0 . . ?
C8B C9B C10B 114.0(3) . . ?
C8B C9B H9BA 108.8 . . ?
C10B C9B H9BA 108.8 . . ?
C8B C9B H9BB 108.8 . . ?
C10B C9B H9BB 108.8 . . ?
H9BA C9B H9BB 107.7 . . ?
C11B C10B C9B 113.3(3) . . ?
C11B C10B H10C 108.9 . . ?
C9B C10B H10C 108.9 . . ?
C11B C10B H10D 108.9 . . ?
C9B C10B H10D 108.9 . . ?
H10C C10B H10D 107.7 . . ?
C10B C11B C12B 113.2(3) . . ?
C10B C11B H11C 108.9 . . ?
C12B C11B H11C 108.9 . . ?
C10B C11B H11D 108.9 . . ?
C12B C11B H11D 108.9 . . ?
H11C C11B H11D 107.7 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C14B C13B C18B 119.4(3) . . ?
C14B C13B C1B 127.8(3) . . ?
C18B C13B C1B 112.8(2) . . ?
C13B C14B C15B 121.2(3) . . ?
C13B C14B H14B 119.4 . . ?
C15B C14B H14B 119.4 . . ?
C16B C15B C14B 118.8(3) . . ?
C16B C15B C19B 121.0(3) . . ?
C14B C15B C19B 120.2(3) . . ?
C15B C16B C17B 121.5(3) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C16B C17B C18B 119.2(3) . . ?
C16B C17B C23B 127.3(3) . . ?
C18B C17B C23B 113.5(2) . . ?
C17B C18B C13B 120.0(3) . . ?
C17B C18B Te2 119.24(19) . . ?
C13B C18B Te2 120.8(2) . . ?
C21B C19B C20B 108.8(3) . . ?
C21B C19B C15B 109.4(3) . . ?
C20B C19B C15B 111.1(3) . . ?
C21B C19B C22B 109.6(3) . . ?
C20B C19B C22B 107.4(3) . . ?
C15B C19B C22B 110.6(3) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N4B C23B N3B 111.0(2) . . ?
N4B C23B C17B 117.0(2) . . ?
N3B C23B C17B 132.0(3) . . ?
N3B C24B C25B 131.6(3) . . ?
N3B C24B C29B 106.5(2) . . ?
C25B C24B C29B 121.8(3) . . ?
C26B C25B C24B 116.4(3) . . ?
C26B C25B H25B 121.8 . . ?
C24B C25B H25B 121.8 . . ?
C25B C26B C27B 122.1(3) . . ?
C25B C26B H26B 119.0 . . ?
C27B C26B H26B 119.0 . . ?
C28B C27B C26B 121.8(3) . . ?
C28B C27B H27B 119.1 . . ?
C26B C27B H27B 119.1 . . ?
C27B C28B C29B 116.8(3) . . ?
C27B C28B H28B 121.6 . . ?
C29B C28B H28B 121.6 . . ?
N4B C29B C28B 131.0(3) . . ?
N4B C29B C24B 107.9(2) . . ?
C28B C29B C24B 121.1(2) . . ?
N3B C30B C31B 113.0(2) . . ?
N3B C30B H30C 109.0 . . ?
C31B C30B H30C 109.0 . . ?
N3B C30B H30D 109.0 . . ?
C31B C30B H30D 109.0 . . ?
H30C C30B H30D 107.8 . . ?
C30B C31B C32B 114.8(3) . . ?
C30B C31B H31C 108.6 . . ?
C32B C31B H31C 108.6 . . ?
C30B C31B H31D 108.6 . . ?
C32B C31B H31D 108.6 . . ?
H31C C31B H31D 107.5 . . ?
C33B C32B C31B 112.6(3) . . ?
C33B C32B H32C 109.1 . . ?
C31B C32B H32C 109.1 . . ?
C33B C32B H32D 109.1 . . ?
C31B C32B H32D 109.1 . . ?
H32C C32B H32D 107.8 . . ?
C32B C33B C34B 114.1(3) . . ?
C32B C33B H33C 108.7 . . ?
C34B C33B H33C 108.7 . . ?
C32B C33B H33D 108.7 . . ?
C34B C33B H33D 108.7 . . ?
H33C C33B H33D 107.6 . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 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
C2A N1A C1A N2A -2.3(3) . . . . ?
Te1 N1A C1A N2A -174.91(17) . . . . ?
C2A N1A C1A C13A 172.6(2) . . . . ?
Te1 N1A C1A C13A -0.1(3) . . . . ?
C7A N2A C1A N1A 2.8(3) . . . . ?
C8A N2A C1A N1A 176.3(3) . . . . ?
C7A N2A C1A C13A -171.1(3) . . . . ?
C8A N2A C1A C13A 2.5(5) . . . . ?
C1A N1A C2A C3A -175.4(3) . . . . ?
Te1 N1A C2A C3A -5.3(5) . . . . ?
C1A N1A C2A C7A 0.9(3) . . . . ?
Te1 N1A C2A C7A 170.9(2) . . . . ?
N1A C2A C3A C4A 174.3(3) . . . . ?
C7A C2A C3A C4A -1.4(4) . . . . ?
C2A C3A C4A C5A 1.6(4) . . . . ?
C3A C4A C5A C6A -0.8(5) . . . . ?
C4A C5A C6A C7A -0.3(5) . . . . ?
C1A N2A C7A C6A 174.4(3) . . . . ?
C8A N2A C7A C6A 0.5(5) . . . . ?
C1A N2A C7A C2A -2.1(3) . . . . ?
C8A N2A C7A C2A -176.0(2) . . . . ?
C5A C6A C7A N2A -175.7(3) . . . . ?
C5A C6A C7A C2A 0.4(4) . . . . ?
N1A C2A C7A N2A 0.8(3) . . . . ?
C3A C2A C7A N2A 177.4(2) . . . . ?
N1A C2A C7A C6A -176.2(3) . . . . ?
C3A C2A C7A C6A 0.4(4) . . . . ?
C1A N2A C8A C9A 90.1(3) . . . . ?
C7A N2A C8A C9A -97.4(3) . . . . ?
N2A C8A C9A C10A 74.2(4) . . . . ?
C8A C9A C10A C11A 178.5(3) . . . . ?
C9A C10A C11A C12A -62.1(5) . . . . ?
N1A C1A C13A C18A -2.2(4) . . . . ?
N2A C1A C13A C18A 171.3(3) . . . . ?
N1A C1A C13A C14A 179.8(3) . . . . ?
N2A C1A C13A C14A -6.6(5) . . . . ?
C18A C13A C14A C15A -2.3(4) . . . . ?
C1A C13A C14A C15A 175.6(3) . . . . ?
C13A C14A C15A C16A 0.8(4) . . . . ?
C13A C14A C15A C19A -175.8(3) . . . . ?
C14A C15A C16A C17A 1.0(4) . . . . ?
C19A C15A C16A C17A 177.6(3) . . . . ?
C15A C16A C17A C18A -1.3(4) . . . . ?
C15A C16A C17A C23A 177.5(3) . . . . ?
C14A C13A C18A C17A 1.9(4) . . . . ?
C1A C13A C18A C17A -176.2(2) . . . . ?
C14A C13A C18A Te1 -178.1(2) . . . . ?
C1A C13A C18A Te1 3.8(3) . . . . ?
C16A C17A C18A C13A -0.2(4) . . . . ?
C23A C17A C18A C13A -179.2(2) . . . . ?
C16A C17A C18A Te1 179.8(2) . . . . ?
C23A C17A C18A Te1 0.8(3) . . . . ?
C16A C15A C19A C22A 32.6(4) . . . . ?
C14A C15A C19A C22A -150.8(3) . . . . ?
C16A C15A C19A C20A 153.6(3) . . . . ?
C14A C15A C19A C20A -29.8(4) . . . . ?
C16A C15A C19A C21A -87.2(3) . . . . ?
C14A C15A C19A C21A 89.4(3) . . . . ?
C29A N4A C23A N3A 0.1(3) . . . . ?
Te1 N4A C23A N3A 176.00(17) . . . . ?
C29A N4A C23A C17A -178.1(2) . . . . ?
Te1 N4A C23A C17A -2.3(3) . . . . ?
C24A N3A C23A N4A -0.1(3) . . . . ?
C30A N3A C23A N4A -174.3(3) . . . . ?
C24A N3A C23A C17A 177.8(3) . . . . ?
C30A N3A C23A C17A 3.7(5) . . . . ?
C16A C17A C23A N4A -177.8(3) . . . . ?
C18A C17A C23A N4A 1.0(4) . . . . ?
C16A C17A C23A N3A 4.4(5) . . . . ?
C18A C17A C23A N3A -176.8(3) . . . . ?
C23A N3A C24A C29A 0.1(3) . . . . ?
C30A N3A C24A C29A 174.6(2) . . . . ?
C23A N3A C24A C25A -179.5(3) . . . . ?
C30A N3A C24A C25A -4.9(5) . . . . ?
C29A C24A C25A C26A -0.7(4) . . . . ?
N3A C24A C25A C26A 178.8(3) . . . . ?
C24A C25A C26A C27A -0.6(4) . . . . ?
C25A C26A C27A C28A 1.5(5) . . . . ?
C26A C27A C28A C29A -1.0(4) . . . . ?
C23A N4A C29A C28A 178.2(3) . . . . ?
Te1 N4A C29A C28A 3.8(5) . . . . ?
C23A N4A C29A C24A -0.1(3) . . . . ?
Te1 N4A C29A C24A -174.5(2) . . . . ?
C27A C28A C29A N4A -178.4(3) . . . . ?
C27A C28A C29A C24A -0.3(4) . . . . ?
N3A C24A C29A N4A 0.0(3) . . . . ?
C25A C24A C29A N4A 179.6(3) . . . . ?
N3A C24A C29A C28A -178.5(2) . . . . ?
C25A C24A C29A C28A 1.1(4) . . . . ?
C23A N3A C30A C31A -88.8(3) . . . . ?
C24A N3A C30A C31A 98.0(3) . . . . ?
N3A C30A C31A C32A -176.9(2) . . . . ?
C30A C31A C32A C33A 173.1(3) . . . . ?
C31A C32A C33A C34A 67.0(4) . . . . ?
N2B C1B N1B C2B -1.3(3) . . . . ?
C13B C1B N1B C2B -179.4(2) . . . . ?
N2B C1B N1B Te2 165.82(18) . . . . ?
C13B C1B N1B Te2 -12.3(3) . . . . ?
N1B C1B N2B C7B 0.6(3) . . . . ?
C13B C1B N2B C7B 178.3(3) . . . . ?
N1B C1B N2B C8B -173.3(3) . . . . ?
C13B C1B N2B C8B 4.5(5) . . . . ?
C1B N1B C2B C3B -179.6(3) . . . . ?
Te2 N1B C2B C3B 18.0(5) . . . . ?
C1B N1B C2B C7B 1.6(3) . . . . ?
Te2 N1B C2B C7B -160.8(2) . . . . ?
N1B C2B C3B C4B -178.0(3) . . . . ?
C7B C2B C3B C4B 0.7(4) . . . . ?
C2B C3B C4B C5B -0.1(5) . . . . ?
C3B C4B C5B C6B -0.9(5) . . . . ?
C4B C5B C6B C7B 1.1(5) . . . . ?
C1B N2B C7B C6B -179.3(3) . . . . ?
C8B N2B C7B C6B -5.2(5) . . . . ?
C1B N2B C7B C2B 0.5(3) . . . . ?
C8B N2B C7B C2B 174.5(3) . . . . ?
C5B C6B C7B N2B 179.2(3) . . . . ?
C5B C6B C7B C2B -0.5(5) . . . . ?
N1B C2B C7B N2B -1.3(3) . . . . ?
C3B C2B C7B N2B 179.8(3) . . . . ?
N1B C2B C7B C6B 178.5(3) . . . . ?
C3B C2B C7B C6B -0.4(5) . . . . ?
C1B N2B C8B C9B 69.8(4) . . . . ?
C7B N2B C8B C9B -103.1(3) . . . . ?
N2B C8B C9B C10B 72.3(4) . . . . ?
C8B C9B C10B C11B -170.4(3) . . . . ?
C9B C10B C11B C12B -175.4(3) . . . . ?
N1B C1B C13B C14B -171.2(3) . . . . ?
N2B C1B C13B C14B 11.2(5) . . . . ?
N1B C1B C13B C18B 9.1(4) . . . . ?
N2B C1B C13B C18B -168.5(3) . . . . ?
C18B C13B C14B C15B 1.1(4) . . . . ?
C1B C13B C14B C15B -178.6(3) . . . . ?
C13B C14B C15B C16B -1.3(4) . . . . ?
C13B C14B C15B C19B 179.8(3) . . . . ?
C14B C15B C16B C17B 1.1(4) . . . . ?
C19B C15B C16B C17B -179.9(3) . . . . ?
C15B C16B C17B C18B -0.9(4) . . . . ?
C15B C16B C17B C23B 176.9(3) . . . . ?
C16B C17B C18B C13B 0.6(4) . . . . ?
C23B C17B C18B C13B -177.4(3) . . . . ?
C16B C17B C18B Te2 -179.7(2) . . . . ?
C23B C17B C18B Te2 2.3(3) . . . . ?
C14B C13B C18B C17B -0.8(4) . . . . ?
C1B C13B C18B C17B 179.0(3) . . . . ?
C14B C13B C18B Te2 179.5(2) . . . . ?
C1B C13B C18B Te2 -0.7(3) . . . . ?
C16B C15B C19B C21B -97.2(4) . . . . ?
C14B C15B C19B C21B 81.7(4) . . . . ?
C16B C15B C19B C20B 142.7(3) . . . . ?
C14B C15B C19B C20B -38.4(4) . . . . ?
C16B C15B C19B C22B 23.5(4) . . . . ?
C14B C15B C19B C22B -157.5(3) . . . . ?
C29B N4B C23B N3B 0.4(3) . . . . ?
Te2 N4B C23B N3B 174.51(18) . . . . ?
C29B N4B C23B C17B -178.2(2) . . . . ?
Te2 N4B C23B C17B -4.1(3) . . . . ?
C24B N3B C23B N4B -0.4(3) . . . . ?
C30B N3B C23B N4B 177.8(3) . . . . ?
C24B N3B C23B C17B 177.9(3) . . . . ?
C30B N3B C23B C17B -3.8(5) . . . . ?
C16B C17B C23B N4B -176.4(3) . . . . ?
C18B C17B C23B N4B 1.4(4) . . . . ?
C16B C17B C23B N3B 5.3(5) . . . . ?
C18B C17B C23B N3B -176.9(3) . . . . ?
C23B N3B C24B C25B -177.7(3) . . . . ?
C30B N3B C24B C25B 4.0(5) . . . . ?
C23B N3B C24B C29B 0.2(3) . . . . ?
C30B N3B C24B C29B -178.1(2) . . . . ?
N3B C24B C25B C26B 178.5(3) . . . . ?
C29B C24B C25B C26B 0.9(4) . . . . ?
C24B C25B C26B C27B -0.4(4) . . . . ?
C25B C26B C27B C28B -0.3(4) . . . . ?
C26B C27B C28B C29B 0.5(4) . . . . ?
C23B N4B C29B C28B 178.3(3) . . . . ?
Te2 N4B C29B C28B 6.3(5) . . . . ?
C23B N4B C29B C24B -0.3(3) . . . . ?
Te2 N4B C29B C24B -172.3(2) . . . . ?
C27B C28B C29B N4B -178.6(3) . . . . ?
C27B C28B C29B C24B -0.1(4) . . . . ?
N3B C24B C29B N4B 0.0(3) . . . . ?
C25B C24B C29B N4B 178.2(3) . . . . ?
N3B C24B C29B C28B -178.7(3) . . . . ?
C25B C24B C29B C28B -0.6(4) . . . . ?
C23B N3B C30B C31B -77.8(4) . . . . ?
C24B N3B C30B C31B 100.1(3) . . . . ?
N3B C30B C31B C32B -51.4(3) . . . . ?
C30B C31B C32B C33B -174.4(3) . . . . ?
C31B C32B C33B C34B -173.9(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C3A H3AA Cl3 0.95 2.72 3.627(3) 160.1 2_666
C6A H6AA Cl1 0.95 2.98 3.617(3) 125.3 2_766
C8A H8AA Cl2 0.99 2.83 3.471(3) 123.0 2_766
C8A H8AB Cl1 0.99 2.77 3.723(3) 162.4 2_766
C30A H30B Cl3 0.99 2.76 3.660(3) 151.8 1_655
C8B H8BA Cl4 0.99 2.63 3.570(3) 157.6 .
C8B H8BB Cl2 0.99 2.77 3.615(3) 143.0 .
C25B H25B Cl1 0.95 2.93 3.650(3) 133.6 2_677
C30B H30C Cl1 0.99 2.83 3.759(3) 157.4 2_677
C30B H30D Cl4 0.99 2.96 3.736(3) 135.7 2_677

_refine_diff_density_max         1.218
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.157

