# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_cmpd1
_database_code_depnum_ccdc_archive 'CCDC 1487835'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_cmpd1               
;
PROBLEM: Check Calcd Residual Density  1.04A From     Te2       3.89 eA-3
RESPONSE: One naphthyl ring is disordered and lies in two alternative orientations. 
;
_vrf_PLAT342_cmpd1               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02079 Ang.
RESPONSE: There is a heavy atom (Te) in the structure
;
# Added during the CSD deposition process: Monday 27 June 2016 02:29 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1,4-bis(1-naphthyltelluro)butane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Te2'
_chemical_formula_weight         565.61

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'
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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.921(4)
_cell_length_b                   17.872(4)
_cell_length_c                   26.204(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.38(3)
_cell_angle_gamma                90
_cell_volume                     8378(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      3.115
_cell_measurement_theta_max      24.996

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_F_000             4320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.790
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_T_max  0.9700
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21188
_diffrn_reflns_av_unetI/netI     0.0941
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.115
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             7346
_reflns_number_gt                5026
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0001P)²+398.5154P] 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         7346
_refine_ls_number_parameters     443
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0927
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1600
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_restrained_S_all      1.169
_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
Te1 Te 1.03867(5) 0.38503(5) 0.63014(4) 0.0411(3) Uani 1 1 d . . . . .
Te2 Te 0.68730(5) 0.61511(6) 0.57638(5) 0.0464(3) Uani 1 1 d . . . . .
Te3 Te 0.24616(5) 0.33055(5) 0.60944(4) 0.0353(3) Uani 1 1 d . . . . .
Te4 Te 0.50512(5) 0.66439(6) 0.64620(6) 0.0707(5) Uani 1 1 d D . . . .
C1 C 0.9430(7) 0.4531(7) 0.6458(6) 0.031(3) Uani 1 1 d . . . . .
H1A H 0.9084 0.4232 0.6657 0.038 Uiso 1 1 calc R U . . .
H1B H 0.9600 0.4962 0.6671 0.038 Uiso 1 1 calc R U . . .
C2 C 0.9015(7) 0.4815(8) 0.5988(6) 0.033(3) Uani 1 1 d . . . . .
H2A H 0.8871 0.4387 0.5764 0.040 Uiso 1 1 calc R U . . .
H2B H 0.9349 0.5143 0.5800 0.040 Uiso 1 1 calc R U . . .
C3 C 0.8305(7) 0.5259(7) 0.6108(5) 0.031(3) Uani 1 1 d . . . . .
H3A H 0.7968 0.4929 0.6294 0.037 Uiso 1 1 calc R U . . .
H3B H 0.8449 0.5684 0.6336 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7888(8) 0.5555(9) 0.5634(6) 0.045(4) Uani 1 1 d . . . . .
H4A H 0.7765 0.5129 0.5403 0.054 Uiso 1 1 calc R U . . .
H4B H 0.8225 0.5893 0.5456 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3132(7) 0.4256(7) 0.5892(5) 0.029(3) Uani 1 1 d . . . . .
H5A H 0.3503 0.4090 0.5650 0.034 Uiso 1 1 calc R U . . .
H5B H 0.2804 0.4632 0.5714 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3541(6) 0.4623(6) 0.6354(5) 0.024(3) Uani 1 1 d . . . . .
H6A H 0.3879 0.4254 0.6529 0.028 Uiso 1 1 calc R U . . .
H6B H 0.3173 0.4786 0.6598 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4003(7) 0.5311(7) 0.6187(6) 0.034(4) Uani 1 1 d . . . . .
H7A H 0.4374 0.5147 0.5945 0.041 Uiso 1 1 calc R U . . .
H7B H 0.3666 0.5679 0.6010 0.041 Uiso 1 1 calc R U . . .
C8 C 0.4400(7) 0.5674(7) 0.6642(6) 0.035(4) Uani 1 1 d . . . . .
H8A H 0.4736 0.5301 0.6815 0.042 Uiso 1 1 calc R U . . .
H8B H 0.4025 0.5824 0.6885 0.042 Uiso 1 1 calc R U . . .
C10 C 1.1081(6) 0.4785(7) 0.6136(5) 0.023(3) Uani 1 1 d . . . . .
C11 C 1.1158(7) 0.4982(7) 0.5634(5) 0.030(3) Uani 1 1 d . . . . .
H11 H 1.0914 0.4693 0.5370 0.036 Uiso 1 1 calc R U . . .
C12 C 1.1587(8) 0.5600(8) 0.5504(6) 0.042(4) Uani 1 1 d . . . . .
H12 H 1.1632 0.5733 0.5156 0.051 Uiso 1 1 calc R U . . .
C13 C 1.1940(7) 0.6006(7) 0.5886(6) 0.034(4) Uani 1 1 d . . . . .
H13 H 1.2229 0.6428 0.5798 0.041 Uiso 1 1 calc R U . . .
C14 C 1.1893(6) 0.5827(7) 0.6400(5) 0.022(3) Uani 1 1 d . . . . .
C15 C 1.2278(8) 0.6261(8) 0.6786(7) 0.041(4) Uani 1 1 d . . . . .
H15 H 1.2560 0.6686 0.6698 0.049 Uiso 1 1 calc R U . . .
C16 C 1.2238(8) 0.6060(9) 0.7284(7) 0.050(4) Uani 1 1 d . . . . .
H16 H 1.2501 0.6341 0.7544 0.060 Uiso 1 1 calc R U . . .
C17 C 1.1818(9) 0.5451(9) 0.7413(6) 0.046(4) Uani 1 1 d . . . . .
H17 H 1.1799 0.5322 0.7763 0.055 Uiso 1 1 calc R U . . .
C18 C 1.1436(8) 0.5034(7) 0.7063(6) 0.036(4) Uani 1 1 d . . . . .
H18 H 1.1148 0.4622 0.7170 0.043 Uiso 1 1 calc R U . . .
C19 C 1.1457(6) 0.5202(6) 0.6531(5) 0.022(3) Uani 1 1 d . . . . .
C20 C 0.6229(8) 0.5114(9) 0.5792(7) 0.048(4) Uani 1 1 d . . . . .
C21 C 0.5950(8) 0.4811(9) 0.5356(6) 0.047(4) Uani 1 1 d . . . . .
H21 H 0.6053 0.5058 0.5047 0.056 Uiso 1 1 calc R U . . .
C22 C 0.5522(9) 0.4167(9) 0.5318(7) 0.052(5) Uani 1 1 d . . . . .
H22 H 0.5325 0.3997 0.4994 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5381(8) 0.3760(9) 0.5773(8) 0.057(5) Uani 1 1 d . . . . .
H23 H 0.5115 0.3300 0.5766 0.068 Uiso 1 1 calc R U . . .
C24 C 0.5675(8) 0.4104(8) 0.6249(6) 0.037(4) Uani 1 1 d . . . . .
C25 C 0.5562(9) 0.3738(11) 0.6711(8) 0.057(5) Uani 1 1 d . . . . .
H25 H 0.5289 0.3282 0.6706 0.069 Uiso 1 1 calc R U . . .
C26 C 0.5828(10) 0.4016(11) 0.7154(9) 0.066(6) Uani 1 1 d . . . . .
H26 H 0.5738 0.3767 0.7465 0.080 Uiso 1 1 calc R U . . .
C27 C 0.6236(8) 0.4668(9) 0.7160(6) 0.038(4) Uani 1 1 d . . . . .
H27 H 0.6422 0.4848 0.7484 0.046 Uiso 1 1 calc R U . . .
C28 C 0.6393(7) 0.5070(9) 0.6750(6) 0.044(4) Uani 1 1 d . . . . .
H28 H 0.6677 0.5519 0.6777 0.052 Uiso 1 1 calc R U . . .
C29 C 0.6090(7) 0.4764(8) 0.6236(7) 0.039(4) Uani 1 1 d . . . . .
C30 C 0.3400(8) 0.2615(8) 0.6334(7) 0.046(4) Uani 1 1 d . . . . .
C31 C 0.3554(9) 0.2456(9) 0.6835(6) 0.043(4) Uani 1 1 d . . . . .
H31 H 0.3227 0.2647 0.7077 0.052 Uiso 1 1 calc R U . . .
C32 C 0.4167(9) 0.2027(8) 0.7017(6) 0.041(4) Uani 1 1 d . . . . .
H32 H 0.4244 0.1937 0.7374 0.049 Uiso 1 1 calc R U . . .
C33 C 0.4649(10) 0.1741(10) 0.6694(7) 0.059(5) Uani 1 1 d . . . . .
H33 H 0.5069 0.1454 0.6817 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4502(7) 0.1889(7) 0.6132(6) 0.033(3) Uani 1 1 d . . . . .
C35 C 0.5005(10) 0.1589(10) 0.5810(8) 0.068(6) Uani 1 1 d . . . . .
H35 H 0.5421 0.1299 0.5934 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4865(10) 0.1738(10) 0.5293(7) 0.059(5) Uani 1 1 d . . . . .
H36 H 0.5204 0.1552 0.5059 0.071 Uiso 1 1 calc R U . . .
C37 C 0.4240(10) 0.2157(9) 0.5100(6) 0.050(4) Uani 1 1 d . . . . .
H37 H 0.4165 0.2238 0.4743 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3750(9) 0.2439(9) 0.5418(6) 0.045(4) Uani 1 1 d . . . . .
H38 H 0.3333 0.2718 0.5283 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3857(7) 0.2319(7) 0.5984(6) 0.036(4) Uani 1 1 d . . . . .
C40A C 0.4118(9) 0.7285(11) 0.6187(5) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
C41A C 0.3897(13) 0.7382(14) 0.5673(5) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H41A H 0.4170 0.7117 0.5431 0.046 Uiso 0.547(11) 1 calc R U P A 1
C42A C 0.3313(11) 0.7833(13) 0.5483(8) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H42A H 0.3231 0.7929 0.5128 0.046 Uiso 0.547(11) 1 calc R U P A 1
C43A C 0.2854(11) 0.8136(13) 0.5840(4) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H43A H 0.2411 0.8393 0.5726 0.046 Uiso 0.547(11) 1 calc R U P A 1
C44A C 0.3039(6) 0.8066(6) 0.6360(4) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
C45A C 0.2623(11) 0.8419(13) 0.6722(5) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H45A H 0.2201 0.8710 0.6610 0.046 Uiso 0.547(11) 1 calc R U P A 1
C46A C 0.2811(10) 0.8355(12) 0.7242(6) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H46A H 0.2523 0.8602 0.7485 0.046 Uiso 0.547(11) 1 calc R U P A 1
C47A C 0.3427(10) 0.7923(12) 0.7400(8) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H47A H 0.3541 0.7839 0.7754 0.046 Uiso 0.547(11) 1 calc R U P A 1
C48A C 0.3874(14) 0.7615(18) 0.7039(5) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
H48A H 0.4329 0.7375 0.7149 0.046 Uiso 0.547(11) 1 calc R U P A 1
C49A C 0.3667(8) 0.7653(11) 0.6520(5) 0.0387(15) Uani 0.547(11) 1 d D . P A 1
C40B C 0.4148(10) 0.7344(13) 0.6656(5) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
C41B C 0.3918(16) 0.7572(19) 0.7129(6) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H41B H 0.4198 0.7371 0.7416 0.046 Uiso 0.453(11) 1 calc R U P A 2
C42B C 0.3339(12) 0.8049(14) 0.7245(9) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H42B H 0.3281 0.8212 0.7585 0.046 Uiso 0.453(11) 1 calc R U P A 2
C43B C 0.2848(13) 0.8281(16) 0.6845(4) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H43B H 0.2413 0.8567 0.6900 0.046 Uiso 0.453(11) 1 calc R U P A 2
C44B C 0.3039(6) 0.8066(6) 0.6360(4) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
C45B C 0.2556(11) 0.8342(14) 0.5970(6) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H45B H 0.2138 0.8635 0.6051 0.046 Uiso 0.453(11) 1 calc R U P A 2
C46B C 0.2682(12) 0.8191(14) 0.5462(7) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H46B H 0.2362 0.8395 0.5195 0.046 Uiso 0.453(11) 1 calc R U P A 2
C47B C 0.3281(12) 0.7739(15) 0.5347(9) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H47B H 0.3362 0.7594 0.5006 0.046 Uiso 0.453(11) 1 calc R U P A 2
C48B C 0.3754(16) 0.7508(19) 0.5756(5) 0.0387(15) Uani 0.453(11) 1 d D . P A 2
H48B H 0.4190 0.7241 0.5674 0.046 Uiso 0.453(11) 1 calc R U P A 2
C49B C 0.3658(9) 0.7626(13) 0.6273(5) 0.0387(15) Uani 0.453(11) 1 d D . P A 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
Te1 C10 2.141(12) . ?
Te1 C1 2.161(11) . ?
Te2 C4 2.153(15) . ?
Te2 C20 2.186(16) . ?
Te3 C30 2.150(14) . ?
Te3 C5 2.164(12) . ?
Te4 C8 2.156(13) . ?
Te4 C40A 2.118(9) . ?
Te4 C40B 2.130(9) . ?
C1 C2 1.489(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.549(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.51(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.526(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.560(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.499(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.377(18) . ?
C10 C19 1.414(17) . ?
C11 C12 1.40(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.36(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(19) . ?
C13 H13 0.9500 . ?
C14 C19 1.416(16) . ?
C14 C15 1.421(19) . ?
C15 C16 1.36(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.34(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.430(19) . ?
C18 H18 0.9500 . ?
C20 C21 1.33(2) . ?
C20 C29 1.36(2) . ?
C21 C22 1.38(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.43(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.46(2) . ?
C23 H23 0.9500 . ?
C24 C29 1.395(19) . ?
C24 C25 1.40(2) . ?
C25 C26 1.33(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.52(2) . ?
C28 H28 0.9500 . ?
C30 C31 1.36(2) . ?
C30 C39 1.37(2) . ?
C31 C32 1.40(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.35(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.50(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.38(2) . ?
C34 C39 1.424(18) . ?
C35 C36 1.39(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.42(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.34(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.50(2) . ?
C38 H38 0.9500 . ?
C40A C41A 1.3901(11) . ?
C40A C49A 1.3902(11) . ?
C41A C42A 1.3900(11) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.3900(11) . ?
C42A H42A 0.9500 . ?
C43A C44A 1.3900(11) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900(11) . ?
C44A C49A 1.3903(11) . ?
C45A C46A 1.3899(11) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.3900(11) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.3900(11) . ?
C47A H47A 0.9500 . ?
C48A C49A 1.3902(11) . ?
C48A H48A 0.9500 . ?
C40B C49B 1.3901(11) . ?
C40B C41B 1.3901(11) . ?
C41B C42B 1.3900(11) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.3900(11) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C45B C46B 1.3900(11) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900(11) . ?
C46B H46B 0.9500 . ?
C47B C48B 1.3900(11) . ?
C47B H47B 0.9500 . ?
C48B C49B 1.3901(11) . ?
C48B H48B 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
C10 Te1 C1 94.4(5) . . ?
C4 Te2 C20 92.2(6) . . ?
C30 Te3 C5 95.0(5) . . ?
C8 Te4 C40A 94.8(7) . . ?
C8 Te4 C40B 89.5(8) . . ?
C2 C1 Te1 113.5(9) . . ?
C2 C1 H1A 108.9 . . ?
Te1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
Te1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 C3 112.5(12) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 112.6(12) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 Te2 115.2(10) . . ?
C3 C4 H4A 108.5 . . ?
Te2 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
Te2 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C6 C5 Te3 113.0(8) . . ?
C6 C5 H5A 109.0 . . ?
Te3 C5 H5A 109.0 . . ?
C6 C5 H5B 109.0 . . ?
Te3 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C5 C6 C7 110.8(11) . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C6 110.8(11) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 Te4 114.4(10) . . ?
C7 C8 H8A 108.7 . . ?
Te4 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
Te4 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C11 C10 C19 119.6(11) . . ?
C11 C10 Te1 119.1(9) . . ?
C19 C10 Te1 121.4(10) . . ?
C10 C11 C12 121.5(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 118.7(14) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 122.5(13) . . ?
C12 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C13 C14 C19 118.7(12) . . ?
C13 C14 C15 120.6(13) . . ?
C19 C14 C15 120.7(13) . . ?
C16 C15 C14 119.2(14) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.4(15) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 122.5(16) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 120.7(13) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C10 C19 C14 119.0(12) . . ?
C10 C19 C18 124.4(11) . . ?
C14 C19 C18 116.6(11) . . ?
C21 C20 C29 117.9(15) . . ?
C21 C20 Te2 119.2(13) . . ?
C29 C20 Te2 122.9(13) . . ?
C20 C21 C22 125.3(17) . . ?
C20 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 119.2(15) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C22 C23 C24 115.1(13) . . ?
C22 C23 H23 122.5 . . ?
C24 C23 H23 122.5 . . ?
C29 C24 C25 121.4(16) . . ?
C29 C24 C23 120.1(14) . . ?
C25 C24 C23 118.5(15) . . ?
C26 C25 C24 121.3(19) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.4(19) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C28 C27 C26 125.7(17) . . ?
C28 C27 H27 117.1 . . ?
C26 C27 H27 117.1 . . ?
C27 C28 C29 115.9(14) . . ?
C27 C28 H28 122.1 . . ?
C29 C28 H28 122.1 . . ?
C20 C29 C24 122.4(16) . . ?
C20 C29 C28 121.2(14) . . ?
C24 C29 C28 116.4(14) . . ?
C31 C30 C39 118.2(15) . . ?
C31 C30 Te3 120.9(13) . . ?
C39 C30 Te3 120.9(13) . . ?
C30 C31 C32 123.7(16) . . ?
C30 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C33 C32 C31 120.9(16) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C32 C33 C34 117.9(15) . . ?
C32 C33 H33 121.0 . . ?
C34 C33 H33 121.0 . . ?
C35 C34 C39 126.3(16) . . ?
C35 C34 C33 116.6(14) . . ?
C39 C34 C33 117.1(13) . . ?
C34 C35 C36 115.9(16) . . ?
C34 C35 H35 122.1 . . ?
C36 C35 H35 122.1 . . ?
C35 C36 C37 122.9(17) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 120.6(16) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.6(15) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C30 C39 C34 122.2(15) . . ?
C30 C39 C38 124.1(14) . . ?
C34 C39 C38 113.7(13) . . ?
C41A C40A C49A 114.0(12) . . ?
C41A C40A Te4 124.8(10) . . ?
C49A C40A Te4 121.2(7) . . ?
C42A C41A C40A 125.7(18) . . ?
C42A C41A H41A 117.1 . . ?
C40A C41A H41A 117.1 . . ?
C43A C42A C41A 117(2) . . ?
C43A C42A H42A 121.7 . . ?
C41A C42A H42A 121.7 . . ?
C42A C43A C44A 120.6(18) . . ?
C42A C43A H43A 119.7 . . ?
C44A C43A H43A 119.7 . . ?
C45A C44A C43A 121.5(12) . . ?
C45A C44A C49A 119.5(12) . . ?
C43A C44A C49A 119.0(12) . . ?
C46A C45A C44A 121.5(16) . . ?
C46A C45A H45A 119.2 . . ?
C44A C45A H45A 119.2 . . ?
C45A C46A C47A 119(2) . . ?
C45A C46A H46A 120.7 . . ?
C47A C46A H46A 120.7 . . ?
C48A C47A C46A 120(2) . . ?
C48A C47A H47A 120.1 . . ?
C46A C47A H47A 120.1 . . ?
C47A C48A C49A 121(2) . . ?
C47A C48A H48A 119.5 . . ?
C49A C48A H48A 119.5 . . ?
C40A C49A C48A 117.4(12) . . ?
C40A C49A C44A 123.5(10) . . ?
C48A C49A C44A 119.0(14) . . ?
C49B C40B C41B 109.2(13) . . ?
C49B C40B Te4 119.8(8) . . ?
C41B C40B Te4 130.9(12) . . ?
C42B C41B C40B 130(2) . . ?
C42B C41B H41B 115.1 . . ?
C40B C41B H41B 115.1 . . ?
C43B C42B C41B 118(2) . . ?
C43B C42B H42B 121.1 . . ?
C41B C42B H42B 121.1 . . ?
C42B C43B H43B 122.4 . . ?
C46B C45B H45B 119.8 . . ?
C47B C46B C45B 119(2) . . ?
C47B C46B H46B 120.3 . . ?
C45B C46B H46B 120.3 . . ?
C48B C47B C46B 117(2) . . ?
C48B C47B H47B 121.6 . . ?
C46B C47B H47B 121.6 . . ?
C47B C48B C49B 127(2) . . ?
C47B C48B H48B 116.6 . . ?
C49B C48B H48B 116.6 . . ?
C40B C49B C48B 122.6(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 176.4(8) . . . . ?
C1 C2 C3 C4 179.4(12) . . . . ?
C2 C3 C4 Te2 178.2(9) . . . . ?
Te3 C5 C6 C7 -179.1(8) . . . . ?
C5 C6 C7 C8 179.6(11) . . . . ?
C6 C7 C8 Te4 -179.3(8) . . . . ?
C19 C10 C11 C12 -1.5(18) . . . . ?
Te1 C10 C11 C12 178.2(10) . . . . ?
C10 C11 C12 C13 1(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C19 -0.5(18) . . . . ?
C12 C13 C14 C15 179.2(12) . . . . ?
C13 C14 C15 C16 -178.2(13) . . . . ?
C19 C14 C15 C16 1.5(19) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C11 C10 C19 C14 1.4(17) . . . . ?
Te1 C10 C19 C14 -178.3(8) . . . . ?
C11 C10 C19 C18 -178.0(12) . . . . ?
Te1 C10 C19 C18 2.3(16) . . . . ?
C13 C14 C19 C10 -0.4(17) . . . . ?
C15 C14 C19 C10 179.9(11) . . . . ?
C13 C14 C19 C18 179.0(11) . . . . ?
C15 C14 C19 C18 -0.7(17) . . . . ?
C17 C18 C19 C10 179.0(13) . . . . ?
C17 C18 C19 C14 -0.5(19) . . . . ?
C29 C20 C21 C22 0(2) . . . . ?
Te2 C20 C21 C22 -178.7(13) . . . . ?
C20 C21 C22 C23 -3(3) . . . . ?
C21 C22 C23 C24 4(2) . . . . ?
C22 C23 C24 C29 -3(2) . . . . ?
C22 C23 C24 C25 -179.7(14) . . . . ?
C29 C24 C25 C26 2(2) . . . . ?
C23 C24 C25 C26 178.7(14) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C21 C20 C29 C24 1(2) . . . . ?
Te2 C20 C29 C24 179.7(10) . . . . ?
C21 C20 C29 C28 179.6(13) . . . . ?
Te2 C20 C29 C28 -1.3(19) . . . . ?
C25 C24 C29 C20 177.6(14) . . . . ?
C23 C24 C29 C20 1(2) . . . . ?
C25 C24 C29 C28 -1.5(19) . . . . ?
C23 C24 C29 C28 -178.3(12) . . . . ?
C27 C28 C29 C20 -178.4(14) . . . . ?
C27 C28 C29 C24 0.7(18) . . . . ?
C39 C30 C31 C32 2(2) . . . . ?
Te3 C30 C31 C32 -178.2(11) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C35 180.0(15) . . . . ?
C32 C33 C34 C39 -1(2) . . . . ?
C39 C34 C35 C36 1(2) . . . . ?
C33 C34 C35 C36 -179.3(15) . . . . ?
C34 C35 C36 C37 -1(3) . . . . ?
C35 C36 C37 C38 1(3) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C31 C30 C39 C34 -3(2) . . . . ?
Te3 C30 C39 C34 177.0(10) . . . . ?
C31 C30 C39 C38 179.3(13) . . . . ?
Te3 C30 C39 C38 -0.3(19) . . . . ?
C35 C34 C39 C30 -177.9(15) . . . . ?
C33 C34 C39 C30 3(2) . . . . ?
C35 C34 C39 C38 0(2) . . . . ?
C33 C34 C39 C38 -179.9(12) . . . . ?
C37 C38 C39 C30 177.2(15) . . . . ?
C37 C38 C39 C34 0(2) . . . . ?
C49A C40A C41A C42A 4(4) . . . . ?
Te4 C40A C41A C42A -176(2) . . . . ?
C40A C41A C42A C43A -9(4) . . . . ?
C41A C42A C43A C44A 8(4) . . . . ?
C42A C43A C44A C45A 174(2) . . . . ?
C42A C43A C44A C49A -4(3) . . . . ?
C43A C44A C45A C46A -179(2) . . . . ?
C49A C44A C45A C46A -2(3) . . . . ?
C44A C45A C46A C47A 0(3) . . . . ?
C45A C46A C47A C48A 5(4) . . . . ?
C46A C47A C48A C49A -8(4) . . . . ?
C41A C40A C49A C48A -177(3) . . . . ?
Te4 C40A C49A C48A 3(3) . . . . ?
C41A C40A C49A C44A 2(3) . . . . ?
Te4 C40A C49A C44A -178.4(15) . . . . ?
C47A C48A C49A C40A -176(3) . . . . ?
C47A C48A C49A C44A 6(4) . . . . ?
C45A C44A C49A C40A -180(2) . . . . ?
C43A C44A C49A C40A -2(3) . . . . ?
C45A C44A C49A C48A -1(3) . . . . ?
C43A C44A C49A C48A 177(2) . . . . ?
C49B C40B C41B C42B -5(5) . . . . ?
Te4 C40B C41B C42B 178(3) . . . . ?
C40B C41B C42B C43B 8(6) . . . . ?
C45B C46B C47B C48B -5(4) . . . . ?
C46B C47B C48B C49B 6(5) . . . . ?
C41B C40B C49B C48B 178(3) . . . . ?
Te4 C40B C49B C48B -4(4) . . . . ?
C47B C48B C49B C40B 177(3) . . . . ?

_refine_diff_density_max         3.909
_refine_diff_density_min         -2.057
_refine_diff_density_rms         0.194

_shelxl_version_number           2013-4





_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method tetrahydrofuran
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_cmpd2
_database_code_depnum_ccdc_archive 'CCDC 1487836'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1-naphthyltetrahydrotellurophenium bromide
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 Br Te'
_chemical_formula_weight         390.77

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.2568(15)
_cell_length_b                   12.253(3)
_cell_length_c                   15.227(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1353.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2092
_cell_measurement_theta_min      3.110
_cell_measurement_theta_max      25.981

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.120
_shelx_estimated_absorpt_T_min   0.309
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7279
_exptl_absorpt_correction_T_max  0.9880
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8119
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.110
_diffrn_reflns_theta_max         25.981
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2598
_reflns_number_gt                2092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.685
_reflns_Friedel_fraction_max     0.954
_reflns_Friedel_fraction_full    0.968

_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0088P)²+3.1559P] 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_abs_structure_details 
;
 Flack x determined using 701 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.021(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2598
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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
Te1 Te 0.81504(9) 0.60289(5) 0.50843(4) 0.04261(19) Uani 1 1 d . . . . .
Br1 Br 0.41564(18) 0.66839(9) 0.60412(10) 0.0669(4) Uani 1 1 d . . . . .
C1 C 1.0165(16) 0.5438(9) 0.4184(8) 0.057(3) Uani 1 1 d . . . . .
H1A H 1.1203 0.5958 0.4130 0.068 Uiso 1 1 calc R U . . .
H1B H 1.0651 0.4722 0.4375 0.068 Uiso 1 1 calc R U . . .
C2 C 0.911(3) 0.5333(15) 0.3298(11) 0.113(6) Uani 1 1 d . . . . .
H2A H 0.9340 0.5999 0.2947 0.136 Uiso 1 1 calc R U . . .
H2B H 0.9629 0.4708 0.2969 0.136 Uiso 1 1 calc R U . . .
C3 C 0.718(3) 0.5184(14) 0.3371(10) 0.098(5) Uani 1 1 d . . . . .
H3A H 0.6940 0.4415 0.3534 0.118 Uiso 1 1 calc R U . . .
H3B H 0.6619 0.5313 0.2788 0.118 Uiso 1 1 calc R U . . .
C4 C 0.6284(15) 0.5899(10) 0.4017(7) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.5102 0.5579 0.4213 0.069 Uiso 1 1 calc R U . . .
H4B H 0.6039 0.6626 0.3759 0.069 Uiso 1 1 calc R U . . .
C10 C 0.7656(14) 0.4414(8) 0.5603(7) 0.043(3) Uani 1 1 d . . . . .
C11 C 0.6035(16) 0.3898(10) 0.5447(7) 0.057(3) Uani 1 1 d . . . . .
H11 H 0.5119 0.4237 0.5094 0.069 Uiso 1 1 calc R U . . .
C12 C 0.5712(19) 0.2854(10) 0.5811(9) 0.067(4) Uani 1 1 d . . . . .
H12 H 0.4598 0.2479 0.5684 0.080 Uiso 1 1 calc R U . . .
C13 C 0.698(2) 0.2391(9) 0.6336(8) 0.068(3) Uani 1 1 d . . . . .
H13 H 0.6727 0.1698 0.6589 0.081 Uiso 1 1 calc R U . . .
C14 C 0.8660(16) 0.2904(9) 0.6520(7) 0.052(3) Uani 1 1 d . . . . .
C15 C 1.000(2) 0.2459(9) 0.7090(9) 0.068(4) Uani 1 1 d . . . . .
H15 H 0.9759 0.1777 0.7363 0.081 Uiso 1 1 calc R U . . .
C16 C 1.162(2) 0.2963(11) 0.7262(9) 0.075(4) Uani 1 1 d . . . . .
H16 H 1.2494 0.2635 0.7646 0.090 Uiso 1 1 calc R U . . .
C17 C 1.2008(18) 0.3965(12) 0.6872(8) 0.072(3) Uani 1 1 d . . . . .
H17 H 1.3161 0.4309 0.6978 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0749(16) 0.4459(9) 0.6339(8) 0.059(3) Uani 1 1 d . . . . .
H18 H 1.1030 0.5153 0.6095 0.071 Uiso 1 1 calc R U . . .
C19 C 0.9028(14) 0.3966(9) 0.6138(6) 0.046(2) 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
Te1 C4 2.122(10) . ?
Te1 C1 2.130(11) . ?
Te1 C10 2.161(10) . ?
C1 C2 1.56(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.41(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.470(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.357(14) . ?
C10 C19 1.399(14) . ?
C11 C12 1.414(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.343(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(17) . ?
C14 C19 1.450(15) . ?
C15 C16 1.354(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(16) . ?
C17 H17 0.9500 . ?
C18 C19 1.420(15) . ?
C18 H18 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
C4 Te1 C1 85.4(4) . . ?
C4 Te1 C10 96.1(4) . . ?
C1 Te1 C10 92.2(4) . . ?
C2 C1 Te1 104.4(9) . . ?
C2 C1 H1A 110.9 . . ?
Te1 C1 H1A 110.9 . . ?
C2 C1 H1B 110.9 . . ?
Te1 C1 H1B 110.9 . . ?
H1A C1 H1B 108.9 . . ?
C3 C2 C1 115.4(14) . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
C1 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 114.5(14) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 Te1 105.9(9) . . ?
C3 C4 H4A 110.6 . . ?
Te1 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
Te1 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
C11 C10 C19 122.5(10) . . ?
C11 C10 Te1 120.4(8) . . ?
C19 C10 Te1 117.0(7) . . ?
C10 C11 C12 119.7(12) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C13 C12 C11 120.1(12) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.7(11) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C13 C14 C15 123.4(11) . . ?
C13 C14 C19 118.9(11) . . ?
C15 C14 C19 117.7(11) . . ?
C16 C15 C14 122.8(12) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C15 C16 C17 119.6(13) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.7(13) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 121.9(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C10 C19 C18 125.8(10) . . ?
C10 C19 C14 117.0(10) . . ?
C18 C19 C14 117.2(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -25.3(18) . . . . ?
C1 C2 C3 C4 44(2) . . . . ?
C2 C3 C4 Te1 -37.5(18) . . . . ?
C19 C10 C11 C12 -1.9(17) . . . . ?
Te1 C10 C11 C12 -178.3(9) . . . . ?
C10 C11 C12 C13 2.4(19) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 178.0(13) . . . . ?
C12 C13 C14 C19 0.6(18) . . . . ?
C13 C14 C15 C16 180.0(13) . . . . ?
C19 C14 C15 C16 -2.6(18) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C16 C17 C18 C19 -1.9(19) . . . . ?
C11 C10 C19 C18 -179.4(11) . . . . ?
Te1 C10 C19 C18 -2.9(14) . . . . ?
C11 C10 C19 C14 0.8(15) . . . . ?
Te1 C10 C19 C14 177.2(7) . . . . ?
C17 C18 C19 C10 179.7(11) . . . . ?
C17 C18 C19 C14 -0.4(17) . . . . ?
C13 C14 C19 C10 -0.1(15) . . . . ?
C15 C14 C19 C10 -177.6(10) . . . . ?
C13 C14 C19 C18 -179.9(11) . . . . ?
C15 C14 C19 C18 2.5(15) . . . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.111

_shelxl_version_number           2013-4





_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
####################################################################### 
# 
# 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_cmpd3a
_database_code_depnum_ccdc_archive 'CCDC 1487837'
_audit_update_record             
;
2016-09-05 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
Bis{(mu-bromido)[mu-(1,4-bis(1-naphthyltelluro)butane]copper}
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Br2 Cu2 Te4'
_chemical_formula_weight         1418.13

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'
Cu Cu 0.3201 1.2651 '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'
Br Br -0.2901 2.4595 '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                   7.425(5)
_cell_length_b                   11.072(5)
_cell_length_c                   14.288(5)
_cell_angle_alpha                91.048(5)
_cell_angle_beta                 101.586(5)
_cell_angle_gamma                106.987(5)
_cell_volume                     1096.8(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3062
_cell_measurement_theta_min      2.938
_cell_measurement_theta_max      24.999

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.432
_shelx_estimated_absorpt_T_min   0.496
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_T_max  0.9719
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12420
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measured_fraction_theta_full 0.914
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_Laue_measured_fraction_full 0.914
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.914
_reflns_number_total             3619
_reflns_number_gt                3062
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0275P)²+4.8143P] 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
_refine_ls_extinction_coef       0.0035(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3619
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0382
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.103
_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
Cu1 Cu 0.43588(12) 0.56202(7) 0.58080(6) 0.0276(2) Uani 1 1 d . . . . .
Te2 Te 0.58829(6) 0.21396(4) 0.45645(3) 0.02346(15) Uani 1 1 d . . . . .
Te1 Te 0.26340(6) 0.46861(4) 0.71272(3) 0.02579(15) Uani 1 1 d . . . . .
Br1 Br 0.76695(10) 0.55991(6) 0.57420(5) 0.02756(19) Uani 1 1 d . . . . .
C1 C 0.1064(9) 0.2779(6) 0.6476(5) 0.0285(16) Uani 1 1 d . . . . .
H1A H -0.0145 0.2479 0.6711 0.034 Uiso 1 1 calc R U . . .
H1B H 0.0704 0.2815 0.5773 0.034 Uiso 1 1 calc R U . . .
C2 C 0.2168(10) 0.1817(6) 0.6676(5) 0.0312(16) Uani 1 1 d . . . . .
H2A H 0.1271 0.0961 0.6450 0.037 Uiso 1 1 calc R U . . .
H2B H 0.2625 0.1834 0.7378 0.037 Uiso 1 1 calc R U . . .
C3 C 0.3908(10) 0.2040(6) 0.6201(5) 0.0243(14) Uani 1 1 d . . . . .
H3A H 0.4554 0.2963 0.6227 0.029 Uiso 1 1 calc R U . . .
H3B H 0.4842 0.1651 0.6569 0.029 Uiso 1 1 calc R U . . .
C4 C 0.3352(10) 0.1494(6) 0.5165(5) 0.0273(15) Uani 1 1 d . . . . .
H4A H 0.2296 0.1787 0.4803 0.033 Uiso 1 1 calc R U . . .
H4B H 0.2907 0.0556 0.5132 0.033 Uiso 1 1 calc R U . . .
C10 C 0.4747(10) 0.4217(6) 0.8176(5) 0.0264(15) Uani 1 1 d . . . . .
C11 C 0.6593(9) 0.4573(6) 0.8068(5) 0.0277(15) Uani 1 1 d . . . . .
H11 H 0.6876 0.4967 0.7508 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8105(10) 0.4382(7) 0.8751(5) 0.0343(17) Uani 1 1 d . . . . .
H12 H 0.9380 0.4625 0.8644 0.041 Uiso 1 1 calc R U . . .
C13 C 0.7732(11) 0.3844(7) 0.9570(6) 0.0358(18) Uani 1 1 d . . . . .
H13 H 0.8756 0.3725 1.0039 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5827(10) 0.3463(6) 0.9727(5) 0.0292(16) Uani 1 1 d . . . . .
C15 C 0.5428(11) 0.2900(7) 1.0570(5) 0.0328(17) Uani 1 1 d . . . . .
H15 H 0.6451 0.2790 1.1045 0.039 Uiso 1 1 calc R U . . .
C16 C 0.3575(12) 0.2508(7) 1.0711(5) 0.0374(18) Uani 1 1 d . . . . .
H16 H 0.3315 0.2131 1.1281 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2085(11) 0.2669(7) 1.0013(5) 0.0338(17) Uani 1 1 d . . . . .
H17 H 0.0805 0.2390 1.0112 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2404(10) 0.3213(7) 0.9193(5) 0.0292(16) Uani 1 1 d . . . . .
H18 H 0.1353 0.3311 0.8731 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4306(9) 0.3637(6) 0.9023(5) 0.0236(14) Uani 1 1 d . . . . .
C20 C 0.4834(9) 0.0986(6) 0.3245(4) 0.0198(13) Uani 1 1 d . . . . .
C21 C 0.2931(9) 0.0244(6) 0.2995(5) 0.0244(14) Uani 1 1 d . . . . .
H21 H 0.2065 0.0280 0.3394 0.029 Uiso 1 1 calc R U . . .
C22 C 0.2278(10) -0.0568(6) 0.2141(5) 0.0290(16) Uani 1 1 d . . . . .
H22 H 0.0966 -0.1073 0.1971 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3493(10) -0.0643(6) 0.1555(5) 0.0262(15) Uani 1 1 d . . . . .
H23 H 0.3023 -0.1200 0.0987 0.031 Uiso 1 1 calc R U . . .
C24 C 0.5453(9) 0.0108(6) 0.1792(5) 0.0229(14) Uani 1 1 d . . . . .
C25 C 0.6738(10) 0.0051(6) 0.1209(5) 0.0266(15) Uani 1 1 d . . . . .
H25 H 0.6301 -0.0514 0.0646 0.032 Uiso 1 1 calc R U . . .
C26 C 0.8616(10) 0.0801(7) 0.1441(5) 0.0325(17) Uani 1 1 d . . . . .
H26 H 0.9472 0.0741 0.1043 0.039 Uiso 1 1 calc R U . . .
C27 C 0.9291(10) 0.1656(7) 0.2258(5) 0.0306(16) Uani 1 1 d . . . . .
H27 H 1.0587 0.2191 0.2400 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8089(9) 0.1719(6) 0.2849(5) 0.0259(15) Uani 1 1 d . . . . .
H28 H 0.8571 0.2288 0.3410 0.031 Uiso 1 1 calc R U . . .
C29 C 0.6144(9) 0.0959(6) 0.2646(5) 0.0193(13) 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
Cu1 Br1 2.486(2) . ?
Cu1 Br1 2.5215(13) 2_666 ?
Cu1 Te1 2.5552(12) . ?
Cu1 Te2 2.5957(14) 2_666 ?
Te2 C20 2.129(6) . ?
Te2 C4 2.160(6) . ?
Te2 Cu1 2.5957(14) 2_666 ?
Te1 C10 2.130(7) . ?
Te1 C1 2.177(7) . ?
Br1 Cu1 2.5215(13) 2_666 ?
C1 C2 1.522(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.537(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.352(9) . ?
C10 C19 1.432(9) . ?
C11 C12 1.401(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.363(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(10) . ?
C13 H13 0.9500 . ?
C14 C19 1.415(10) . ?
C14 C15 1.411(10) . ?
C15 C16 1.374(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.424(9) . ?
C18 H18 0.9500 . ?
C20 C21 1.381(9) . ?
C20 C29 1.425(9) . ?
C21 C22 1.414(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.418(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(9) . ?
C24 C29 1.437(9) . ?
C25 C26 1.368(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.360(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.411(9) . ?
C28 H28 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
Br1 Cu1 Br1 103.29(4) . 2_666 ?
Br1 Cu1 Te1 123.69(4) . . ?
Br1 Cu1 Te1 106.26(5) 2_666 . ?
Br1 Cu1 Te2 107.76(3) . 2_666 ?
Br1 Cu1 Te2 99.08(4) 2_666 2_666 ?
Te1 Cu1 Te2 113.36(4) . 2_666 ?
C20 Te2 C4 98.6(2) . . ?
C20 Te2 Cu1 106.89(16) . 2_666 ?
C4 Te2 Cu1 98.05(18) . 2_666 ?
C10 Te1 C1 98.0(3) . . ?
C10 Te1 Cu1 105.66(19) . . ?
C1 Te1 Cu1 100.75(19) . . ?
Cu1 Br1 Cu1 76.71(4) . 2_666 ?
C2 C1 Te1 114.7(5) . . ?
C2 C1 H1A 108.6 . . ?
Te1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
Te1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 114.5(6) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 112.9(6) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 Te2 107.4(4) . . ?
C3 C4 H4A 110.2 . . ?
Te2 C4 H4A 110.2 . . ?
C3 C4 H4B 110.2 . . ?
Te2 C4 H4B 110.2 . . ?
H4A C4 H4B 108.5 . . ?
C11 C10 C19 119.3(7) . . ?
C11 C10 Te1 118.3(5) . . ?
C19 C10 Te1 122.2(5) . . ?
C10 C11 C12 122.6(7) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 119.5(7) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.5(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C19 C14 C15 119.7(7) . . ?
C19 C14 C13 119.5(7) . . ?
C15 C14 C13 120.8(7) . . ?
C16 C15 C14 120.7(7) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 122.0(7) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 120.3(7) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C14 C19 C18 118.0(6) . . ?
C14 C19 C10 118.7(6) . . ?
C18 C19 C10 123.4(6) . . ?
C21 C20 C29 120.8(6) . . ?
C21 C20 Te2 120.3(5) . . ?
C29 C20 Te2 118.8(4) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C23 C22 C21 121.4(6) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 120.2(6) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 121.6(6) . . ?
C25 C24 C29 118.9(6) . . ?
C23 C24 C29 119.5(6) . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.9(6) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.9(6) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 121.5(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C20 123.5(6) . . ?
C28 C29 C24 118.1(6) . . ?
C20 C29 C24 118.3(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -68.1(7) . . . . ?
C1 C2 C3 C4 -83.2(7) . . . . ?
C2 C3 C4 Te2 171.6(4) . . . . ?
C19 C10 C11 C12 0.8(10) . . . . ?
Te1 C10 C11 C12 175.7(5) . . . . ?
C10 C11 C12 C13 -1.5(11) . . . . ?
C11 C12 C13 C14 0.9(11) . . . . ?
C12 C13 C14 C19 0.4(10) . . . . ?
C12 C13 C14 C15 179.7(7) . . . . ?
C19 C14 C15 C16 0.6(10) . . . . ?
C13 C14 C15 C16 -178.7(7) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C16 C17 C18 -0.5(11) . . . . ?
C16 C17 C18 C19 0.2(11) . . . . ?
C15 C14 C19 C18 -0.9(9) . . . . ?
C13 C14 C19 C18 178.4(6) . . . . ?
C15 C14 C19 C10 179.6(6) . . . . ?
C13 C14 C19 C10 -1.1(9) . . . . ?
C17 C18 C19 C14 0.5(10) . . . . ?
C17 C18 C19 C10 180.0(6) . . . . ?
C11 C10 C19 C14 0.5(10) . . . . ?
Te1 C10 C19 C14 -174.2(5) . . . . ?
C11 C10 C19 C18 -179.0(6) . . . . ?
Te1 C10 C19 C18 6.3(9) . . . . ?
C29 C20 C21 C22 1.0(9) . . . . ?
Te2 C20 C21 C22 -176.6(5) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 C24 -0.4(10) . . . . ?
C22 C23 C24 C25 179.8(6) . . . . ?
C22 C23 C24 C29 -0.8(9) . . . . ?
C23 C24 C25 C26 178.8(6) . . . . ?
C29 C24 C25 C26 -0.6(9) . . . . ?
C24 C25 C26 C27 -1.0(10) . . . . ?
C25 C26 C27 C28 2.0(11) . . . . ?
C26 C27 C28 C29 -1.5(10) . . . . ?
C27 C28 C29 C20 179.6(6) . . . . ?
C27 C28 C29 C24 0.0(9) . . . . ?
C21 C20 C29 C28 178.2(6) . . . . ?
Te2 C20 C29 C28 -4.1(8) . . . . ?
C21 C20 C29 C24 -2.2(9) . . . . ?
Te2 C20 C29 C24 175.5(4) . . . . ?
C25 C24 C29 C28 1.1(9) . . . . ?
C23 C24 C29 C28 -178.3(6) . . . . ?
C25 C24 C29 C20 -178.5(6) . . . . ?
C23 C24 C29 C20 2.0(9) . . . . ?

_refine_diff_density_max         0.961
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.229

_shelxl_version_number           2013-4





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_cmpd3b
_database_code_depnum_ccdc_archive 'CCDC 1487838'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_cmpd3b              
;
PROBLEM: Check Calcd Residual Density  0.84A From     Te1       4.50 eA-3
RESPONSE: Two heavy atoms (Te) in the structure
;
# Added during the CSD deposition process: Monday 27 June 2016 02:29 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
Bis{(mu-bromido)[mu-(1,4-bis(1-naphthyltelluro)butane]copper}
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H44 Br2 Cu2 Te4'
_chemical_formula_weight         1418.13

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'
Cu Cu 0.3201 1.2651 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.679(3)
_cell_length_b                   12.479(3)
_cell_length_c                   11.389(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.32(3)
_cell_angle_gamma                90
_cell_volume                     2214.9(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3225
_cell_measurement_theta_min      2.851
_cell_measurement_theta_max      24.999

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.126
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.380
_shelx_estimated_absorpt_T_min   0.499
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8154
_exptl_absorpt_correction_T_max  0.9904
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23226
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.851
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             3706
_reflns_number_gt                3225
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0167P)²+81.4102P] 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         3706
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1283
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Te1 Te 0.41573(5) 0.76713(5) 0.41515(6) 0.0202(2) Uani 1 1 d . . . . .
Te2 Te 0.65117(5) 0.53498(6) 0.73650(6) 0.0221(2) Uani 1 1 d . . . . .
Br1 Br 0.42315(7) 0.48480(8) 0.63086(9) 0.0215(3) Uani 1 1 d . . . . .
Cu1 Cu 0.43222(9) 0.56464(10) 0.43675(12) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.4850(7) 0.8539(9) 0.5631(9) 0.022(2) Uani 1 1 d . . . . .
H1A H 0.4653 0.9293 0.5605 0.026 Uiso 1 1 calc R U . . .
H1B H 0.4701 0.8222 0.6379 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5813(7) 0.8525(9) 0.5639(10) 0.025(3) Uani 1 1 d . . . . .
H2A H 0.6063 0.9034 0.6249 0.030 Uiso 1 1 calc R U . . .
H2B H 0.5956 0.8790 0.4865 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6246(8) 0.7427(9) 0.5876(11) 0.027(3) Uani 1 1 d . . . . .
H3A H 0.6065 0.6939 0.5209 0.033 Uiso 1 1 calc R U . . .
H3B H 0.6876 0.7514 0.5923 0.033 Uiso 1 1 calc R U . . .
C4 C 0.6014(8) 0.6932(9) 0.7013(10) 0.025(3) Uani 1 1 d . . . . .
H4A H 0.5381 0.6906 0.6984 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6230 0.7404 0.7679 0.031 Uiso 1 1 calc R U . . .
C10 C 0.2971(7) 0.8035(8) 0.4816(9) 0.017(2) Uani 1 1 d . . . . .
C11 C 0.2768(7) 0.7509(9) 0.5773(10) 0.025(3) Uani 1 1 d . . . . .
H11 H 0.3119 0.6927 0.6069 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2048(7) 0.7791(9) 0.6361(10) 0.025(2) Uani 1 1 d . . . . .
H12 H 0.1927 0.7407 0.7044 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1532(7) 0.8608(9) 0.5945(10) 0.025(3) Uani 1 1 d . . . . .
H13 H 0.1048 0.8797 0.6335 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1715(7) 0.9187(8) 0.4919(9) 0.016(2) Uani 1 1 d . . . . .
C15 C 0.1195(7) 1.0061(9) 0.4472(10) 0.024(2) Uani 1 1 d . . . . .
H15 H 0.0721 1.0278 0.4869 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1372(7) 1.0595(9) 0.3470(10) 0.026(3) Uani 1 1 d . . . . .
H16 H 0.1017 1.1172 0.3172 0.031 Uiso 1 1 calc R U . . .
C17 C 0.2073(7) 1.0291(8) 0.2891(10) 0.023(2) Uani 1 1 d . . . . .
H17 H 0.2187 1.0664 0.2198 0.027 Uiso 1 1 calc R U . . .
C18 C 0.2599(7) 0.9467(8) 0.3298(9) 0.020(2) Uani 1 1 d . . . . .
H18 H 0.3074 0.9276 0.2890 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2437(7) 0.8895(7) 0.4337(9) 0.014(2) Uani 1 1 d . . . . .
C20 C 0.7774(7) 0.5582(9) 0.6950(10) 0.024(2) Uani 1 1 d . . . . .
C21 C 0.8053(8) 0.4953(10) 0.6092(11) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.7652 0.4526 0.5611 0.038 Uiso 1 1 calc R U . . .
C22 C 0.8919(10) 0.4925(13) 0.5909(13) 0.053(4) Uani 1 1 d . . . . .
H22 H 0.9104 0.4476 0.5313 0.063 Uiso 1 1 calc R U . . .
C23 C 0.9506(9) 0.5549(15) 0.6593(14) 0.057(5) Uani 1 1 d . . . . .
H23 H 1.0095 0.5512 0.6473 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9254(9) 0.6228(12) 0.7448(13) 0.043(4) Uani 1 1 d . . . . .
C25 C 0.9850(10) 0.6926(15) 0.8203(18) 0.065(6) Uani 1 1 d . . . . .
H25 H 1.0440 0.6943 0.8084 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9567(12) 0.7539(13) 0.9060(19) 0.067(6) Uani 1 1 d . . . . .
H26 H 0.9964 0.7966 0.9546 0.081 Uiso 1 1 calc R U . . .
C27 C 0.8721(9) 0.7555(10) 0.9238(15) 0.051(5) Uani 1 1 d . . . . .
H27 H 0.8539 0.8000 0.9840 0.061 Uiso 1 1 calc R U . . .
C28 C 0.8129(9) 0.6944(10) 0.8567(12) 0.036(3) Uani 1 1 d . . . . .
H28 H 0.7544 0.6977 0.8712 0.043 Uiso 1 1 calc R U . . .
C29 C 0.8373(7) 0.6247(9) 0.7637(11) 0.028(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C10 2.132(10) . ?
Te1 C1 2.188(10) . ?
Te1 Cu1 2.5493(15) . ?
Te2 C20 2.105(12) . ?
Te2 C4 2.144(11) . ?
Te2 Cu1 2.5653(16) 3_666 ?
Br1 Cu1 2.4433(18) . ?
Br1 Cu1 2.5495(18) 3_666 ?
Cu1 Br1 2.5496(18) 3_666 ?
Cu1 Te2 2.5652(16) 3_666 ?
Cu1 Cu1 2.919(3) 3_666 ?
C1 C2 1.509(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.539(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(17) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.341(15) . ?
C10 C19 1.431(14) . ?
C11 C12 1.419(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.354(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.429(15) . ?
C13 H13 0.9500 . ?
C14 C19 1.421(15) . ?
C14 C15 1.422(15) . ?
C15 C16 1.377(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.367(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.429(15) . ?
C18 H18 0.9500 . ?
C20 C21 1.362(16) . ?
C20 C29 1.422(17) . ?
C21 C22 1.40(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.38(2) . ?
C23 H23 0.9500 . ?
C24 C29 1.422(18) . ?
C24 C25 1.48(2) . ?
C25 C26 1.35(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.36(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.367(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.454(19) . ?
C28 H28 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
C10 Te1 C1 90.0(4) . . ?
C10 Te1 Cu1 105.1(3) . . ?
C1 Te1 Cu1 112.3(3) . . ?
C20 Te2 C4 99.4(4) . . ?
C20 Te2 Cu1 107.8(3) . 3_666 ?
C4 Te2 Cu1 99.1(3) . 3_666 ?
Cu1 Br1 Cu1 71.52(6) . 3_666 ?
Br1 Cu1 Te1 118.43(6) . . ?
Br1 Cu1 Br1 108.48(6) . 3_666 ?
Te1 Cu1 Br1 107.15(6) . 3_666 ?
Br1 Cu1 Te2 115.02(6) . 3_666 ?
Te1 Cu1 Te2 111.62(6) . 3_666 ?
Br1 Cu1 Te2 92.60(6) 3_666 3_666 ?
Br1 Cu1 Cu1 55.93(5) . 3_666 ?
Te1 Cu1 Cu1 131.00(8) . 3_666 ?
Br1 Cu1 Cu1 52.55(5) 3_666 3_666 ?
Te2 Cu1 Cu1 113.17(7) 3_666 3_666 ?
C2 C1 Te1 114.2(7) . . ?
C2 C1 H1A 108.7 . . ?
Te1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
Te1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 115.6(9) . . ?
C1 C2 H2A 108.4 . . ?
C3 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C2 111.8(10) . . ?
C4 C3 H3A 109.3 . . ?
C2 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C2 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 Te2 114.8(7) . . ?
C3 C4 H4A 108.6 . . ?
Te2 C4 H4A 108.6 . . ?
C3 C4 H4B 108.6 . . ?
Te2 C4 H4B 108.6 . . ?
H4A C4 H4B 107.6 . . ?
C11 C10 C19 119.7(10) . . ?
C11 C10 Te1 118.6(8) . . ?
C19 C10 Te1 121.4(8) . . ?
C10 C11 C12 122.3(10) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 119.8(10) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.0(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C19 C14 C15 119.0(10) . . ?
C19 C14 C13 119.6(9) . . ?
C15 C14 C13 121.4(10) . . ?
C16 C15 C14 120.5(11) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.2(11) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 121.4(11) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.1(11) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C14 C19 C18 118.8(9) . . ?
C14 C19 C10 118.5(9) . . ?
C18 C19 C10 122.7(10) . . ?
C21 C20 C29 119.1(12) . . ?
C21 C20 Te2 117.8(9) . . ?
C29 C20 Te2 122.4(9) . . ?
C20 C21 C22 121.0(14) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 120.0(14) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 121.3(14) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C29 118.4(14) . . ?
C23 C24 C25 124.0(16) . . ?
C29 C24 C25 117.6(15) . . ?
C26 C25 C24 121.0(16) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.1(16) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C26 C27 C28 121.3(17) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C27 C28 C29 121.6(14) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C24 C29 C20 120.0(13) . . ?
C24 C29 C28 117.3(12) . . ?
C20 C29 C28 122.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -67.8(11) . . . . ?
C1 C2 C3 C4 -54.7(13) . . . . ?
C2 C3 C4 Te2 175.9(7) . . . . ?
C19 C10 C11 C12 -1.7(17) . . . . ?
Te1 C10 C11 C12 172.0(8) . . . . ?
C10 C11 C12 C13 0.9(17) . . . . ?
C11 C12 C13 C14 -0.2(17) . . . . ?
C12 C13 C14 C19 0.4(16) . . . . ?
C12 C13 C14 C15 -178.9(10) . . . . ?
C19 C14 C15 C16 2.0(15) . . . . ?
C13 C14 C15 C16 -178.7(10) . . . . ?
C14 C15 C16 C17 -0.8(16) . . . . ?
C15 C16 C17 C18 -0.3(17) . . . . ?
C16 C17 C18 C19 0.2(16) . . . . ?
C15 C14 C19 C18 -2.1(14) . . . . ?
C13 C14 C19 C18 178.7(9) . . . . ?
C15 C14 C19 C10 178.1(9) . . . . ?
C13 C14 C19 C10 -1.2(14) . . . . ?
C17 C18 C19 C14 1.0(15) . . . . ?
C17 C18 C19 C10 -179.2(10) . . . . ?
C11 C10 C19 C14 1.9(15) . . . . ?
Te1 C10 C19 C14 -171.7(7) . . . . ?
C11 C10 C19 C18 -178.0(10) . . . . ?
Te1 C10 C19 C18 8.5(13) . . . . ?
C29 C20 C21 C22 2.3(17) . . . . ?
Te2 C20 C21 C22 -168.7(10) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 -1(2) . . . . ?
C22 C23 C24 C29 2(2) . . . . ?
C22 C23 C24 C25 -179.4(13) . . . . ?
C23 C24 C25 C26 -177.2(14) . . . . ?
C29 C24 C25 C26 1.5(19) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C25 C26 C27 C28 1(2) . . . . ?
C26 C27 C28 C29 0.3(19) . . . . ?
C23 C24 C29 C20 -0.3(17) . . . . ?
C25 C24 C29 C20 -179.1(10) . . . . ?
C23 C24 C29 C28 178.2(11) . . . . ?
C25 C24 C29 C28 -0.6(16) . . . . ?
C21 C20 C29 C24 -1.8(16) . . . . ?
Te2 C20 C29 C24 168.8(8) . . . . ?
C21 C20 C29 C28 179.8(10) . . . . ?
Te2 C20 C29 C28 -9.6(15) . . . . ?
C27 C28 C29 C24 -0.3(17) . . . . ?
C27 C28 C29 C20 178.2(11) . . . . ?

_refine_diff_density_max         4.395
_refine_diff_density_min         -1.383
_refine_diff_density_rms         0.213

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_cmpd4
_database_code_depnum_ccdc_archive 'CCDC 1487839'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
'bis(1-naphthyltetrahydrotellurophenium) tetrachlorido-mercurate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H32 Cl6 Hg Te2'
_chemical_formula_weight         1049.03

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'
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                   10.815(2)
_cell_length_b                   12.255(3)
_cell_length_c                   13.905(3)
_cell_angle_alpha                64.29(3)
_cell_angle_beta                 81.58(3)
_cell_angle_gamma                89.23(3)
_cell_volume                     1639.9(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5382
_cell_measurement_theta_min      2.963
_cell_measurement_theta_max      25.998

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.124
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    6.944
_shelx_estimated_absorpt_T_min   0.337
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6413
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20995
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.963
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             6186
_reflns_number_gt                5382
_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0437P)²+11.2385P] 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
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6186
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
Hg1 Hg 0.14863(3) 0.84210(3) 0.79281(3) 0.02605(13) Uani 1 1 d . . . . .
Te1 Te 0.16481(4) 0.39566(4) 0.96519(4) 0.02115(14) Uani 1 1 d . . . . .
Te2 Te 0.10885(4) 0.82820(4) 0.49158(4) 0.02143(14) Uani 1 1 d . . . . .
Cl1 Cl 0.04860(17) 0.65058(16) 0.79991(16) 0.0244(4) Uani 1 1 d . . . . .
Cl2 Cl 0.1256(2) 1.01113(18) 0.61080(16) 0.0304(4) Uani 1 1 d . . . . .
Cl3 Cl 0.02027(18) 0.88869(18) 0.92955(16) 0.0284(4) Uani 1 1 d . . . . .
Cl4 Cl 0.37470(17) 0.82617(17) 0.78706(17) 0.0286(4) Uani 1 1 d . . . . .
Cl5 Cl 0.5931(2) 0.2582(2) 0.9187(2) 0.0517(7) Uani 1 1 d . . . . .
Cl6 Cl 0.6505(3) 0.0318(2) 0.9068(2) 0.0543(7) Uani 1 1 d . . . . .
C1 C 0.2599(8) 0.2595(7) 1.0828(6) 0.0288(18) Uani 1 1 d . . . . .
H1A H 0.2036 0.1860 1.1259 0.035 Uiso 1 1 calc R U . . .
H1B H 0.3345 0.2369 1.0465 0.035 Uiso 1 1 calc R U . . .
C2 C 0.2984(12) 0.3112(10) 1.1550(11) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.2287 0.2978 1.2144 0.073 Uiso 1 1 calc R U . . .
H2B H 0.3712 0.2691 1.1874 0.073 Uiso 1 1 calc R U . . .
C3 C 0.3318(12) 0.4427(9) 1.0927(9) 0.054(3) Uani 1 1 d . . . . .
H3A H 0.4139 0.4537 1.0466 0.065 Uiso 1 1 calc R U . . .
H3B H 0.3414 0.4770 1.1440 0.065 Uiso 1 1 calc R U . . .
C4 C 0.2391(8) 0.5134(7) 1.0225(7) 0.0294(18) Uani 1 1 d . . . . .
H4A H 0.2806 0.5876 0.9611 0.035 Uiso 1 1 calc R U . . .
H4B H 0.1715 0.5375 1.0644 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3116(7) 0.4284(6) 0.8322(6) 0.0197(15) Uani 1 1 d . . . . .
C11 C 0.3835(7) 0.5340(8) 0.7857(7) 0.0272(17) Uani 1 1 d . . . . .
H11 H 0.3686 0.5940 0.8115 0.033 Uiso 1 1 calc R U . . .
C12 C 0.4805(7) 0.5539(7) 0.6989(6) 0.0265(17) Uani 1 1 d . . . . .
H12 H 0.5323 0.6266 0.6675 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4999(7) 0.4692(7) 0.6601(6) 0.0255(17) Uani 1 1 d . . . . .
H13 H 0.5653 0.4834 0.6017 0.031 Uiso 1 1 calc R U . . .
C14 C 0.4236(6) 0.3604(7) 0.7058(6) 0.0205(16) Uani 1 1 d . . . . .
C15 C 0.4421(8) 0.2722(7) 0.6656(7) 0.0301(19) Uani 1 1 d . . . . .
H15 H 0.5076 0.2855 0.6076 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3667(8) 0.1683(8) 0.7094(7) 0.035(2) Uani 1 1 d . . . . .
H16 H 0.3787 0.1107 0.6806 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2710(8) 0.1467(7) 0.7972(7) 0.0279(18) Uani 1 1 d . . . . .
H17 H 0.2194 0.0740 0.8276 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2518(7) 0.2279(7) 0.8387(6) 0.0243(17) Uani 1 1 d . . . . .
H18 H 0.1866 0.2115 0.8977 0.029 Uiso 1 1 calc R U . . .
C19 C 0.3273(7) 0.3373(7) 0.7957(6) 0.0213(16) Uani 1 1 d . . . . .
C5 C 0.2919(7) 0.7839(7) 0.5362(7) 0.0259(17) Uani 1 1 d . . . . .
H5A H 0.2883 0.7545 0.6151 0.031 Uiso 1 1 calc R U . . .
H5B H 0.3254 0.7200 0.5157 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3746(8) 0.9022(9) 0.4740(8) 0.039(2) Uani 1 1 d . . . . .
H6A H 0.3605 0.9541 0.5124 0.046 Uiso 1 1 calc R U . . .
H6B H 0.4640 0.8834 0.4701 0.046 Uiso 1 1 calc R U . . .
C7 C 0.3425(9) 0.9686(8) 0.3611(8) 0.043(2) Uani 1 1 d . . . . .
H7A H 0.3617 0.9188 0.3213 0.051 Uiso 1 1 calc R U . . .
H7B H 0.3935 1.0461 0.3216 0.051 Uiso 1 1 calc R U . . .
C8 C 0.2011(8) 0.9942(7) 0.3678(7) 0.0317(19) Uani 1 1 d . . . . .
H8A H 0.1723 1.0145 0.2979 0.038 Uiso 1 1 calc R U . . .
H8B H 0.1846 1.0622 0.3875 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1104(7) 0.7416(7) 0.3875(6) 0.0244(17) Uani 1 1 d . . . . .
C21 C 0.0756(7) 0.8069(8) 0.2900(7) 0.0280(18) Uani 1 1 d . . . . .
H21 H 0.0527 0.8878 0.2716 0.034 Uiso 1 1 calc R U . . .
C22 C 0.0720(8) 0.7591(9) 0.2141(7) 0.034(2) Uani 1 1 d . . . . .
H22 H 0.0514 0.8083 0.1445 0.040 Uiso 1 1 calc R U . . .
C23 C 0.0994(8) 0.6389(9) 0.2438(7) 0.035(2) Uani 1 1 d . . . . .
H23 H 0.0951 0.6046 0.1948 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1342(7) 0.5656(8) 0.3479(7) 0.0287(18) Uani 1 1 d . . . . .
C25 C 0.1590(8) 0.4413(8) 0.3792(8) 0.035(2) Uani 1 1 d . . . . .
H25 H 0.1581 0.4079 0.3291 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1835(7) 0.3710(8) 0.4792(9) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.2020 0.2888 0.4985 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1822(8) 0.4178(8) 0.5556(8) 0.035(2) Uani 1 1 d . . . . .
H27 H 0.1957 0.3659 0.6269 0.041 Uiso 1 1 calc R U . . .
C28 C 0.1616(7) 0.5380(7) 0.5276(7) 0.0269(17) Uani 1 1 d . . . . .
H28 H 0.1634 0.5690 0.5793 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1379(7) 0.6157(7) 0.4230(7) 0.0245(17) Uani 1 1 d . . . . .
C30 C 0.6578(9) 0.1171(8) 0.9790(7) 0.034(2) Uani 1 1 d . . . . .
H30A H 0.7464 0.1299 0.9841 0.041 Uiso 1 1 calc R U . . .
H30B H 0.6124 0.0712 1.0533 0.041 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
Hg1 Cl4 2.4424(19) . ?
Hg1 Cl3 2.453(2) . ?
Hg1 Cl2 2.526(2) . ?
Hg1 Cl1 2.554(2) . ?
Te1 C4 2.140(8) . ?
Te1 C1 2.143(8) . ?
Te1 C10 2.148(7) . ?
Te2 C20 2.132(8) . ?
Te2 C8 2.147(8) . ?
Te2 C5 2.153(8) . ?
Cl5 C30 1.750(9) . ?
Cl6 C30 1.746(9) . ?
C1 C2 1.505(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.481(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.496(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.361(11) . ?
C10 C19 1.412(10) . ?
C11 C12 1.413(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.416(11) . ?
C14 C19 1.430(10) . ?
C15 C16 1.366(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.351(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(11) . ?
C18 H18 0.9500 . ?
C5 C6 1.540(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.514(14) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.555(13) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C20 C21 1.349(11) . ?
C20 C29 1.442(11) . ?
C21 C22 1.417(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(13) . ?
C22 H22 0.9500 . ?
C23 C24 1.438(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(12) . ?
C24 C29 1.428(12) . ?
C25 C26 1.346(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.407(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.375(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.411(11) . ?
C28 H28 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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 Hg1 Cl3 121.37(7) . . ?
Cl4 Hg1 Cl2 104.11(8) . . ?
Cl3 Hg1 Cl2 106.86(7) . . ?
Cl4 Hg1 Cl1 110.14(7) . . ?
Cl3 Hg1 Cl1 107.16(7) . . ?
Cl2 Hg1 Cl1 106.21(7) . . ?
C4 Te1 C1 84.0(3) . . ?
C4 Te1 C10 97.9(3) . . ?
C1 Te1 C10 94.5(3) . . ?
C20 Te2 C8 94.6(3) . . ?
C20 Te2 C5 98.5(3) . . ?
C8 Te2 C5 85.1(3) . . ?
C2 C1 Te1 107.8(6) . . ?
C2 C1 H1A 110.1 . . ?
Te1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
Te1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.5 . . ?
C3 C2 C1 110.4(10) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 114.9(9) . . ?
C2 C3 H3A 108.6 . . ?
C4 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C4 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C3 C4 Te1 106.1(6) . . ?
C3 C4 H4A 110.5 . . ?
Te1 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
Te1 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C11 C10 C19 122.8(7) . . ?
C11 C10 Te1 120.1(6) . . ?
C19 C10 Te1 117.1(5) . . ?
C10 C11 C12 119.5(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C13 C12 C11 120.3(7) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 121.2(7) . . ?
C13 C14 C19 119.8(7) . . ?
C15 C14 C19 119.0(7) . . ?
C16 C15 C14 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 119.9(8) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.0(8) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 121.1(7) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C10 C19 C18 124.9(7) . . ?
C10 C19 C14 116.9(7) . . ?
C18 C19 C14 118.2(7) . . ?
C6 C5 Te2 105.8(6) . . ?
C6 C5 H5A 110.6 . . ?
Te2 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
Te2 C5 H5B 110.6 . . ?
H5A C5 H5B 108.7 . . ?
C7 C6 C5 109.4(7) . . ?
C7 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 109.6(7) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 Te2 104.5(5) . . ?
C7 C8 H8A 110.8 . . ?
Te2 C8 H8A 110.8 . . ?
C7 C8 H8B 110.8 . . ?
Te2 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C21 C20 C29 121.3(8) . . ?
C21 C20 Te2 117.1(6) . . ?
C29 C20 Te2 121.4(6) . . ?
C20 C21 C22 122.4(8) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C21 118.4(8) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 120.8(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C29 119.5(8) . . ?
C25 C24 C23 120.6(8) . . ?
C29 C24 C23 119.9(8) . . ?
C26 C25 C24 120.4(8) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.8(8) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 120.5(9) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C27 C28 C29 120.7(8) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 118.1(7) . . ?
C28 C29 C20 124.7(7) . . ?
C24 C29 C20 117.1(7) . . ?
Cl6 C30 Cl5 112.4(5) . . ?
Cl6 C30 H30A 109.1 . . ?
Cl5 C30 H30A 109.1 . . ?
Cl6 C30 H30B 109.1 . . ?
Cl5 C30 H30B 109.1 . . ?
H30A C30 H30B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -34.5(11) . . . . ?
C1 C2 C3 C4 48.0(14) . . . . ?
C2 C3 C4 Te1 -34.6(12) . . . . ?
C19 C10 C11 C12 -1.6(12) . . . . ?
Te1 C10 C11 C12 179.5(6) . . . . ?
C10 C11 C12 C13 1.6(12) . . . . ?
C11 C12 C13 C14 0.0(12) . . . . ?
C12 C13 C14 C15 179.4(8) . . . . ?
C12 C13 C14 C19 -1.7(12) . . . . ?
C13 C14 C15 C16 -179.0(8) . . . . ?
C19 C14 C15 C16 2.1(12) . . . . ?
C14 C15 C16 C17 -1.5(13) . . . . ?
C15 C16 C17 C18 0.5(13) . . . . ?
C16 C17 C18 C19 -0.2(13) . . . . ?
C11 C10 C19 C18 -177.5(8) . . . . ?
Te1 C10 C19 C18 1.4(10) . . . . ?
C11 C10 C19 C14 -0.1(11) . . . . ?
Te1 C10 C19 C14 178.9(5) . . . . ?
C17 C18 C19 C10 178.3(8) . . . . ?
C17 C18 C19 C14 0.9(12) . . . . ?
C13 C14 C19 C10 1.7(11) . . . . ?
C15 C14 C19 C10 -179.4(7) . . . . ?
C13 C14 C19 C18 179.3(7) . . . . ?
C15 C14 C19 C18 -1.8(11) . . . . ?
Te2 C5 C6 C7 -39.8(8) . . . . ?
C5 C6 C7 C8 57.6(10) . . . . ?
C6 C7 C8 Te2 -43.5(8) . . . . ?
C29 C20 C21 C22 -4.3(12) . . . . ?
Te2 C20 C21 C22 -179.6(6) . . . . ?
C20 C21 C22 C23 3.3(13) . . . . ?
C21 C22 C23 C24 -1.8(13) . . . . ?
C22 C23 C24 C25 178.3(8) . . . . ?
C22 C23 C24 C29 1.5(12) . . . . ?
C29 C24 C25 C26 1.1(12) . . . . ?
C23 C24 C25 C26 -175.7(8) . . . . ?
C24 C25 C26 C27 1.6(13) . . . . ?
C25 C26 C27 C28 -3.1(13) . . . . ?
C26 C27 C28 C29 1.8(12) . . . . ?
C27 C28 C29 C24 0.9(11) . . . . ?
C27 C28 C29 C20 177.5(7) . . . . ?
C25 C24 C29 C28 -2.3(11) . . . . ?
C23 C24 C29 C28 174.5(7) . . . . ?
C25 C24 C29 C20 -179.2(7) . . . . ?
C23 C24 C29 C20 -2.3(11) . . . . ?
C21 C20 C29 C28 -172.9(7) . . . . ?
Te2 C20 C29 C28 2.2(10) . . . . ?
C21 C20 C29 C24 3.8(11) . . . . ?
Te2 C20 C29 C24 178.8(5) . . . . ?

_refine_diff_density_max         2.401
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.202

_shelxl_version_number           2013-4




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
####################################################################### 
# 
# 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_cmpd5
_database_code_depnum_ccdc_archive 'CCDC 1487840'
_audit_update_record             
;
2016-06-27 deposited with the CCDC.
2016-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
1-naphthyltetrahydrotellurophenium chloride
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H15 Cl Te'
_chemical_formula_weight         346.31

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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   7.1073(14)
_cell_length_b                   11.861(2)
_cell_length_c                   15.403(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1298.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2345
_cell_measurement_theta_min      3.154
_cell_measurement_theta_max      25.994

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    2.467
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_process_details   'XPREP in SHELXTL (Sheldrick 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Nonius Kappaccd'
_diffrn_measurement_method       'φ scans, and ω scans with κ offsets'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7365
_diffrn_reflns_av_unetI/netI     0.0565
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       1425.994
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.154
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2528
_reflns_number_gt                2345
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.718
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       'COLLECT (Bruker, 2008)'
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX (Farrugia, 1999)'

_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)+(0.0056P)²+10.8059P] 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
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2528
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1040
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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
Te1 Te 0.30771(10) 0.61074(6) 0.51074(4) 0.0217(2) Uani 1 1 d . . . . .
Cl1 Cl -0.0813(4) 0.6740(2) 0.60608(18) 0.0183(6) Uani 1 1 d . . . . .
C1 C 0.1095(17) 0.5944(11) 0.4096(8) 0.029(3) Uani 1 1 d . . . . .
H1A H -0.0127 0.5676 0.4326 0.035 Uiso 1 1 calc R U . . .
H1B H 0.0897 0.6677 0.3803 0.035 Uiso 1 1 calc R U . . .
C2 C 0.192(2) 0.5088(11) 0.3467(8) 0.037(3) Uani 1 1 d . . . . .
H2A H 0.1783 0.4318 0.3709 0.045 Uiso 1 1 calc R U . . .
H2B H 0.1233 0.5119 0.2908 0.045 Uiso 1 1 calc R U . . .
C3 C 0.397(2) 0.5346(12) 0.3321(10) 0.037(3) Uani 1 1 d . . . . .
H3A H 0.4532 0.4741 0.2963 0.044 Uiso 1 1 calc R U . . .
H3B H 0.4079 0.6062 0.2996 0.044 Uiso 1 1 calc R U . . .
C4 C 0.504(2) 0.5443(11) 0.4158(9) 0.030(3) Uani 1 1 d . . . . .
H4A H 0.6124 0.5958 0.4089 0.036 Uiso 1 1 calc R U . . .
H4B H 0.5510 0.4695 0.4343 0.036 Uiso 1 1 calc R U . . .
C10 C 0.2581(16) 0.4473(10) 0.5661(8) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.0956(17) 0.3894(12) 0.5520(7) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.0010 0.4204 0.5155 0.036 Uiso 1 1 calc R U . . .
C12 C 0.068(2) 0.2836(11) 0.5913(11) 0.041(4) Uani 1 1 d . . . . .
H12 H -0.0448 0.2429 0.5799 0.049 Uiso 1 1 calc R U . . .
C13 C 0.198(3) 0.2389(10) 0.6452(8) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.1737 0.1688 0.6728 0.042 Uiso 1 1 calc R U . . .
C14 C 0.3694(19) 0.2946(11) 0.6611(9) 0.032(3) Uani 1 1 d . . . . .
C15 C 0.509(2) 0.2520(11) 0.7194(9) 0.038(4) Uani 1 1 d . . . . .
H15 H 0.4857 0.1837 0.7498 0.046 Uiso 1 1 calc R U . . .
C16 C 0.677(2) 0.3086(11) 0.7325(8) 0.035(3) Uani 1 1 d . . . . .
H16 H 0.7700 0.2775 0.7699 0.042 Uiso 1 1 calc R U . . .
C17 C 0.710(2) 0.4099(11) 0.6913(8) 0.034(3) Uani 1 1 d . . . . .
H17 H 0.8253 0.4482 0.7008 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5769(18) 0.4566(10) 0.6366(7) 0.023(3) Uani 1 1 d . . . . .
H18 H 0.6034 0.5266 0.6091 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4022(17) 0.4030(10) 0.6202(8) 0.027(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.109(12) . ?
Te1 C10 2.147(12) . ?
Te1 C4 2.168(13) . ?
C1 C2 1.521(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.50(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.50(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C10 C11 1.361(16) . ?
C10 C19 1.421(17) . ?
C11 C12 1.408(19) . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.41(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.43(2) . ?
C14 C19 1.450(17) . ?
C15 C16 1.39(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(17) . ?
C18 H18 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
C1 Te1 C10 95.8(5) . . ?
C1 Te1 C4 84.1(5) . . ?
C10 Te1 C4 92.6(5) . . ?
C2 C1 Te1 105.9(9) . . ?
C2 C1 H1A 110.6 . . ?
Te1 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
Te1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C1 109.4(12) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C3 C2 112.2(13) . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 Te1 106.3(9) . . ?
C3 C4 H4A 110.5 . . ?
Te1 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
Te1 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C11 C10 C19 121.2(12) . . ?
C11 C10 Te1 122.1(10) . . ?
C19 C10 Te1 116.6(8) . . ?
C10 C11 C12 120.1(13) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 121.1(13) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 121.1(12) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 122.9(13) . . ?
C13 C14 C19 118.7(13) . . ?
C15 C14 C19 118.4(12) . . ?
C16 C15 C14 121.2(12) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C17 C16 C15 120.0(14) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.0(14) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 121.8(12) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C10 124.7(11) . . ?
C18 C19 C14 117.5(11) . . ?
C10 C19 C14 117.8(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Te1 C1 C2 C3 -44.6(13) . . . . ?
C1 C2 C3 C4 52.8(15) . . . . ?
C2 C3 C4 Te1 -31.9(14) . . . . ?
C19 C10 C11 C12 0.1(18) . . . . ?
Te1 C10 C11 C12 -178.5(10) . . . . ?
C10 C11 C12 C13 2(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C12 C13 C14 C15 178.2(13) . . . . ?
C12 C13 C14 C19 1.6(19) . . . . ?
C13 C14 C15 C16 179.1(12) . . . . ?
C19 C14 C15 C16 -4.3(18) . . . . ?
C14 C15 C16 C17 2.3(19) . . . . ?
C15 C16 C17 C18 -0.1(19) . . . . ?
C16 C17 C18 C19 0.0(18) . . . . ?
C17 C18 C19 C10 178.7(11) . . . . ?
C17 C18 C19 C14 -2.0(17) . . . . ?
C11 C10 C19 C18 178.4(11) . . . . ?
Te1 C10 C19 C18 -2.9(16) . . . . ?
C11 C10 C19 C14 -0.9(17) . . . . ?
Te1 C10 C19 C14 177.8(8) . . . . ?
C13 C14 C19 C18 -179.3(11) . . . . ?
C15 C14 C19 C18 4.0(17) . . . . ?
C13 C14 C19 C10 0.1(17) . . . . ?
C15 C14 C19 C10 -176.6(11) . . . . ?

_refine_diff_density_max         0.911
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.150

_shelxl_version_number           2013-4




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method dichloromethane
