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

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

data_Cmpd_1_MNH1_29_C_298K
_database_code_depnum_ccdc_archive 'CCDC 2042032'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Cl6 Te, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Cl6 N2 Te1'
_chemical_formula_weight         500.52

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.185(4)
_cell_length_b                   7.979(4)
_cell_length_c                   8.048(5)
_cell_angle_alpha                82.339(10)
_cell_angle_beta                 66.171(13)
_cell_angle_gamma                83.757(12)
_cell_volume                     417.5(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3597
_cell_measurement_theta_min      2.5791
_cell_measurement_theta_max      26.0403

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense yellow'
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            1699
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.581
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1699
_reflns_number_gt                1403
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.4079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1699
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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_1 Te 1.000000 0.500000 0.500000 0.01439(19) Uani 1 2 d S . P . .
Cl2_1 Cl 1.2250(2) 0.59787(17) 0.64212(18) 0.0204(3) Uani 1 1 d . . . . .
Cl3_1 Cl 0.9192(2) 0.80852(17) 0.41883(18) 0.0202(3) Uani 1 1 d . . . . .
Cl1_1 Cl 0.6975(2) 0.50202(17) 0.80069(17) 0.0189(3) Uani 1 1 d . . . . .
N1_2 N 0.4321(8) 0.2202(6) 0.7526(6) 0.0210(11) Uani 1 1 d . . . . .
H6_2 H 0.478163 0.311933 0.685499 0.025 Uiso 1 1 calc R U . . .
C2_2 C 0.1960(9) 0.0884(8) 1.0209(8) 0.0227(13) Uani 1 1 d . . . . .
H2_2 H 0.086141 0.094226 1.132806 0.027 Uiso 1 1 calc R U . . .
C3_2 C 0.2846(9) -0.0657(8) 0.9612(8) 0.0246(14) Uani 1 1 d . . . . .
H3_2 H 0.234947 -0.165394 1.032722 0.029 Uiso 1 1 calc R U . . .
C4_2 C 0.4480(9) -0.0722(8) 0.7944(8) 0.0247(14) Uani 1 1 d . . . . .
H4_2 H 0.506897 -0.176099 0.752042 0.030 Uiso 1 1 calc R U . . .
C5_2 C 0.5224(9) 0.0756(8) 0.6920(8) 0.0240(14) Uani 1 1 d . . . . .
H5_2 H 0.634916 0.073432 0.581563 0.029 Uiso 1 1 calc R U . . .
C1_2 C 0.2729(9) 0.2344(8) 0.9120(8) 0.0239(14) Uani 1 1 d . . . . .
H1_2 H 0.215216 0.340318 0.948620 0.029 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1_1 0.0160(3) 0.0090(3) 0.0130(3) 0.00096(18) -0.0007(2) -0.00170(19)
Cl2_1 0.0233(7) 0.0156(7) 0.0211(7) 0.0011(5) -0.0082(6) -0.0026(6)
Cl3_1 0.0227(7) 0.0122(7) 0.0213(7) 0.0015(5) -0.0051(6) -0.0004(5)
Cl1_1 0.0189(7) 0.0156(7) 0.0162(7) -0.0015(5) -0.0002(6) -0.0028(5)
N1_2 0.030(3) 0.011(3) 0.020(2) 0.0053(19) -0.009(2) -0.007(2)
C2_2 0.023(3) 0.026(4) 0.018(3) 0.002(2) -0.009(3) 0.000(3)
C3_2 0.027(3) 0.020(3) 0.023(3) 0.006(2) -0.009(3) -0.004(3)
C4_2 0.028(3) 0.017(3) 0.027(3) -0.002(2) -0.010(3) 0.003(3)
C5_2 0.022(3) 0.024(4) 0.020(3) -0.001(2) -0.004(3) 0.001(3)
C1_2 0.030(3) 0.020(3) 0.025(3) -0.004(2) -0.014(3) 0.003(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1_1 Cl1_1 2.5164(16) . ?
Te1_1 Cl1_1 2.5164(16) 2_766 ?
Te1_1 Cl3_1 2.5279(17) . ?
Te1_1 Cl3_1 2.5279(17) 2_766 ?
Te1_1 Cl2_1 2.5571(17) 2_766 ?
Te1_1 Cl2_1 2.5571(17) . ?
N1_2 C5_2 1.312(8) . ?
N1_2 C1_2 1.338(7) . ?
N1_2 H6_2 0.8600 . ?
C2_2 C3_2 1.374(9) . ?
C2_2 C1_2 1.381(8) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.384(8) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.370(8) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C1_2 H1_2 0.9300 . ?

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
Cl1_1 Te1_1 Cl1_1 180.0 . 2_766 ?
Cl1_1 Te1_1 Cl3_1 90.57(5) . . ?
Cl1_1 Te1_1 Cl3_1 89.42(5) 2_766 . ?
Cl1_1 Te1_1 Cl3_1 89.43(5) . 2_766 ?
Cl1_1 Te1_1 Cl3_1 90.57(5) 2_766 2_766 ?
Cl3_1 Te1_1 Cl3_1 180.0 . 2_766 ?
Cl1_1 Te1_1 Cl2_1 89.26(6) . 2_766 ?
Cl1_1 Te1_1 Cl2_1 90.74(6) 2_766 2_766 ?
Cl3_1 Te1_1 Cl2_1 92.06(5) . 2_766 ?
Cl3_1 Te1_1 Cl2_1 87.94(5) 2_766 2_766 ?
Cl1_1 Te1_1 Cl2_1 90.74(6) . . ?
Cl1_1 Te1_1 Cl2_1 89.26(6) 2_766 . ?
Cl3_1 Te1_1 Cl2_1 87.94(5) . . ?
Cl3_1 Te1_1 Cl2_1 92.06(5) 2_766 . ?
Cl2_1 Te1_1 Cl2_1 180.0 2_766 . ?
C5_2 N1_2 C1_2 124.3(5) . . ?
C5_2 N1_2 H6_2 117.9 . . ?
C1_2 N1_2 H6_2 117.9 . . ?
C3_2 C2_2 C1_2 118.9(6) . . ?
C3_2 C2_2 H2_2 120.6 . . ?
C1_2 C2_2 H2_2 120.6 . . ?
C2_2 C3_2 C4_2 119.8(6) . . ?
C2_2 C3_2 H3_2 120.1 . . ?
C4_2 C3_2 H3_2 120.1 . . ?
C5_2 C4_2 C3_2 119.5(5) . . ?
C5_2 C4_2 H4_2 120.2 . . ?
C3_2 C4_2 H4_2 120.2 . . ?
N1_2 C5_2 C4_2 118.9(5) . . ?
N1_2 C5_2 H5_2 120.6 . . ?
C4_2 C5_2 H5_2 120.6 . . ?
N1_2 C1_2 C2_2 118.6(5) . . ?
N1_2 C1_2 H1_2 120.7 . . ?
C2_2 C1_2 H1_2 120.7 . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -1.400
_refine_diff_density_rms         0.196

_shelx_res_file                  
;
TITL MNH1_29_C_0m_4_a.res in P-1
    MNH1_29_C_0m_4_a.res
    created by SHELXL-2018/3 at 14:04:19 on 19-Sep-2020
REM Old TITL MNH1_29_C_0m_4.hkl
REM SHELXT solution in P-1
REM R1 0.091,  Rweak 0.020,  Alpha 0.037,  Orientation as input
REM Formula found by SHELXT:  C10 Cl6 N2 Te
CELL  0.71073   7.1845   7.9786   8.0483   82.339   66.171   83.757
ZERR    2.000   0.0039   0.0036   0.0045    0.010    0.013    0.012
LATT  1
SFAC C H CL N TE
UNIT 10 12 6 2 1
ACTA
L.S. 10
BOND $H
LIST 6
FMAP 2
PLAN 20
WGHT    0.058800    0.407900
FVAR       0.64883
RESI 1 TELL
TE1   5    1.000000    0.500000    0.500000    10.50000    0.01596    0.00896 =
         0.01299    0.00096   -0.00070   -0.00170
CL2   3    1.225029    0.597866    0.642116    11.00000    0.02334    0.01561 =
         0.02111    0.00106   -0.00821   -0.00260
CL3   3    0.919182    0.808524    0.418829    11.00000    0.02265    0.01225 =
         0.02129    0.00152   -0.00515   -0.00045
CL1   3    0.697546    0.502018    0.800688    11.00000    0.01890    0.01555 =
         0.01623   -0.00150   -0.00021   -0.00280
RESI 0
RESI 2 PYRD
N1    4    0.432054    0.220227    0.752609    11.00000    0.02970    0.01124 =
         0.02036    0.00535   -0.00890   -0.00712
AFIX  43
H6    2    0.478163    0.311933    0.685499    11.00000   -1.20000
AFIX   0
C2    1    0.196010    0.088356    1.020933    11.00000    0.02289    0.02629 =
         0.01806    0.00191   -0.00885    0.00047
AFIX  43
H2    2    0.086141    0.094226    1.132806    11.00000   -1.20000
AFIX   0
C3    1    0.284626   -0.065709    0.961216    11.00000    0.02733    0.02040 =
         0.02339    0.00563   -0.00901   -0.00419
AFIX  43
H3    2    0.234947   -0.165394    1.032722    11.00000   -1.20000
AFIX   0
C4    1    0.448022   -0.072189    0.794368    11.00000    0.02812    0.01689 =
         0.02679   -0.00162   -0.00975    0.00276
AFIX  43
H4    2    0.506897   -0.176099    0.752042    11.00000   -1.20000
AFIX   0
C5    1    0.522370    0.075576    0.692049    11.00000    0.02248    0.02426 =
         0.02016   -0.00092   -0.00411    0.00087
AFIX  43
H5    2    0.634916    0.073432    0.581563    11.00000   -1.20000
AFIX   0
C1    1    0.272877    0.234354    0.911989    11.00000    0.02993    0.01980 =
         0.02480   -0.00415   -0.01423    0.00257
AFIX  43
H1    2    0.215216    0.340318    0.948620    11.00000   -1.20000
RESI 0
AFIX   0
HKLF 4




REM  MNH1_29_C_0m_4_a.res in P-1
REM wR2 = 0.103358, GooF = S = 1.07917, Restrained GooF = 1.07917 for all data
REM R1 = 0.041851 for 1403 Fo > 4sig(Fo) and 0.060187 for all 1699 data
REM 88 parameters refined using 0 restraints

END

WGHT      0.0588      0.4079

REM Highest difference peak  1.130,  deepest hole -1.400,  1-sigma level  0.196
Q1    1   1.1063  0.5225  0.5627  11.00000  0.05    1.13
Q2    1   0.7718  0.5627  0.7447  11.00000  0.05    0.80
Q3    1   0.6046  0.5271  0.8402  11.00000  0.05    0.79
Q4    1   0.4451  0.3984  0.4497  11.00000  0.05    0.77
Q5    1   0.7578  0.5391  0.8978  11.00000  0.05    0.75
Q6    1   0.5378 -0.1241  0.5864  11.00000  0.05    0.72
Q7    1   0.8901  0.4188  0.7241  11.00000  0.05    0.72
Q8    1   0.1940 -0.1797  1.2042  11.00000  0.05    0.71
Q9    1   1.0111  0.5968  0.4036  11.00000  0.05    0.69
Q10   1   0.7985  0.5047  0.6388  11.00000  0.05    0.68
Q11   1   0.6081 -0.1540  0.6703  11.00000  0.05    0.67
Q12   1   0.1240  0.5351  1.0661  11.00000  0.05    0.67
Q13   1   0.6179 -0.1330  0.5100  11.00000  0.05    0.67
Q14   1   0.6414  0.5530  0.6457  11.00000  0.05    0.66
Q15   1   0.7203  0.8274  0.5663  11.00000  0.05    0.66
Q16   1   0.6991  0.4045  0.9156  11.00000  0.05    0.66
Q17   1   0.1083 -0.2519  1.1778  11.00000  0.05    0.63
Q18   1   1.0422  0.5934  0.7769  11.00000  0.05    0.63
Q19   1   1.0590  0.7647  0.2430  11.00000  0.05    0.60
Q20   1   0.0000  0.0000  1.0000  10.50000  0.05    0.60
;
_shelx_res_checksum              12308
####################################################################### 
# 
# 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_Cmpd_7_MNH1_35_D_298K
_database_code_depnum_ccdc_archive 'CCDC 2042034'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br6 Te, 2(C5 H5 Br N)'
_chemical_formula_sum            'C10 H10 Br8 N2 Te1'
_chemical_formula_weight         925.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.2838(16)
_cell_length_b                   8.5379(16)
_cell_length_c                   9.369(2)
_cell_angle_alpha                74.473(7)
_cell_angle_beta                 84.559(9)
_cell_angle_gamma                68.658(7)
_cell_volume                     522.85(19)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9896
_cell_measurement_theta_min      2.2596
_cell_measurement_theta_max      27.1075

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.041
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_F_000             416
_exptl_absorpt_coefficient_mu    16.701
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.75
_diffrn_ambient_temperature      293(2)

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            2291
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.083
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2291
_reflns_number_gt                2139
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+3.1951P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2291
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0687
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_restrained_S_all      1.183
_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_1 Te 0.500000 0.500000 0.500000 0.01056(11) Uani 1 2 d S . P . .
Br2_1 Br 0.24308(7) 0.40592(6) 0.38102(6) 0.01502(12) Uani 1 1 d . . . . .
Br3_1 Br 0.30849(7) 0.48839(6) 0.76167(5) 0.01482(12) Uani 1 1 d . . . . .
Br1_1 Br 0.28242(8) 0.84143(6) 0.40772(6) 0.01660(13) Uani 1 1 d . . . . .
N1_2 N 0.6400(7) 0.1099(6) 0.2494(5) 0.0172(9) Uani 1 1 d . . . . .
H6_2 H 0.584951 0.172149 0.310864 0.021 Uiso 1 1 calc R U . . .
Br1_2 Br 0.92882(8) -0.22828(7) -0.07457(6) 0.01748(13) Uani 1 1 d . . . . .
C2_2 C 0.8618(8) -0.1526(7) 0.2064(6) 0.0158(10) Uani 1 1 d . . . . .
H2_2 H 0.953391 -0.263542 0.241456 0.019 Uiso 1 1 calc R U . . .
C3_2 C 0.8106(7) -0.0872(7) 0.0575(6) 0.0144(10) Uani 1 1 d . . . . .
C4_2 C 0.6743(7) 0.0789(7) 0.0049(6) 0.0140(10) Uani 1 1 d . . . . .
H4_2 H 0.642045 0.123157 -0.095158 0.017 Uiso 1 1 calc R U . . .
C5_2 C 0.5886(8) 0.1759(7) 0.1056(6) 0.0160(10) Uani 1 1 d . . . . .
H5_2 H 0.495420 0.286841 0.074229 0.019 Uiso 1 1 calc R U . . .
C1_2 C 0.7722(8) -0.0474(7) 0.3005(6) 0.0188(11) Uani 1 1 d . . . . .
H1_2 H 0.804585 -0.086980 0.400671 0.023 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1_1 0.0121(2) 0.0097(2) 0.0089(2) -0.00345(16) 0.00006(16) -0.00189(17)
Br2_1 0.0129(2) 0.0147(2) 0.0172(3) -0.00529(19) -0.00184(19) -0.00330(19)
Br3_1 0.0172(2) 0.0145(2) 0.0128(2) -0.00534(19) 0.00419(19) -0.0052(2)
Br1_1 0.0201(3) 0.0120(2) 0.0130(2) -0.00367(19) -0.00335(19) 0.0009(2)
N1_2 0.022(2) 0.015(2) 0.017(2) -0.0084(18) 0.0020(18) -0.0065(19)
Br1_2 0.0195(3) 0.0155(2) 0.0191(3) -0.0097(2) 0.0057(2) -0.0057(2)
C2_2 0.015(2) 0.012(2) 0.018(3) -0.002(2) -0.005(2) -0.003(2)
C3_2 0.012(2) 0.017(3) 0.016(3) -0.007(2) 0.0025(19) -0.006(2)
C4_2 0.015(2) 0.015(2) 0.013(2) -0.004(2) -0.0007(19) -0.006(2)
C5_2 0.015(2) 0.012(2) 0.020(3) -0.005(2) -0.004(2) -0.002(2)
C1_2 0.025(3) 0.019(3) 0.016(3) -0.005(2) 0.000(2) -0.010(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_1 Br3_1 2.6995(7) . ?
Te1_1 Br3_1 2.6995(7) 2_666 ?
Te1_1 Br1_1 2.7027(7) . ?
Te1_1 Br1_1 2.7027(7) 2_666 ?
Te1_1 Br2_1 2.7127(6) . ?
Te1_1 Br2_1 2.7127(6) 2_666 ?
N1_2 C1_2 1.327(7) . ?
N1_2 C5_2 1.345(7) . ?
N1_2 H6_2 0.8600 . ?
Br1_2 C3_2 1.888(5) . ?
C2_2 C1_2 1.377(7) . ?
C2_2 C3_2 1.388(7) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.391(7) . ?
C4_2 C5_2 1.377(7) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C1_2 H1_2 0.9300 . ?

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
Br3_1 Te1_1 Br3_1 180.0 . 2_666 ?
Br3_1 Te1_1 Br1_1 89.517(18) . . ?
Br3_1 Te1_1 Br1_1 90.483(18) 2_666 . ?
Br3_1 Te1_1 Br1_1 90.483(19) . 2_666 ?
Br3_1 Te1_1 Br1_1 89.517(19) 2_666 2_666 ?
Br1_1 Te1_1 Br1_1 180.0 . 2_666 ?
Br3_1 Te1_1 Br2_1 92.76(2) . . ?
Br3_1 Te1_1 Br2_1 87.24(2) 2_666 . ?
Br1_1 Te1_1 Br2_1 92.32(2) . . ?
Br1_1 Te1_1 Br2_1 87.68(2) 2_666 . ?
Br3_1 Te1_1 Br2_1 87.24(2) . 2_666 ?
Br3_1 Te1_1 Br2_1 92.76(2) 2_666 2_666 ?
Br1_1 Te1_1 Br2_1 87.68(2) . 2_666 ?
Br1_1 Te1_1 Br2_1 92.32(2) 2_666 2_666 ?
Br2_1 Te1_1 Br2_1 180.0 . 2_666 ?
C1_2 N1_2 C5_2 122.7(5) . . ?
C1_2 N1_2 H6_2 118.6 . . ?
C5_2 N1_2 H6_2 118.6 . . ?
C1_2 C2_2 C3_2 117.7(5) . . ?
C1_2 C2_2 H2_2 121.2 . . ?
C3_2 C2_2 H2_2 121.2 . . ?
C2_2 C3_2 C4_2 121.2(5) . . ?
C2_2 C3_2 Br1_2 118.9(4) . . ?
C4_2 C3_2 Br1_2 119.9(4) . . ?
C5_2 C4_2 C3_2 118.0(5) . . ?
C5_2 C4_2 H4_2 121.0 . . ?
C3_2 C4_2 H4_2 121.0 . . ?
N1_2 C5_2 C4_2 119.8(5) . . ?
N1_2 C5_2 H5_2 120.1 . . ?
C4_2 C5_2 H5_2 120.1 . . ?
N1_2 C1_2 C2_2 120.6(5) . . ?
N1_2 C1_2 H1_2 119.7 . . ?
C2_2 C1_2 H1_2 119.7 . . ?

_refine_diff_density_max         0.631
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.187

_shelx_res_file                  
;
TITL MNH1_35_D_Square_0m_4_a.res in P-1
    MNH1_35_D_Square_0m_4_a.res
    created by SHELXL-2018/3 at 14:22:52 on 19-Sep-2020
REM Old TITL MNH1_35_D_Square_0m_4.hkl
REM SHELXT solution in P-1
REM R1 0.065,  Rweak 0.008,  Alpha 0.032,  Orientation as input
REM Formula found by SHELXT:  C10 Br8 N2 Te
CELL  0.71073   7.2838   8.5379   9.3685   74.473   84.559   68.658
ZERR    2.000   0.0016   0.0016   0.0020    0.007    0.009    0.007
LATT  1
SFAC C H BR N TE
UNIT 10 10 8 2 1
ACTA
L.S. 10
BOND $H
LIST 6
FMAP 2
PLAN 20
WGHT    0.024600    3.195100
FVAR       0.45821
RESI 1 TELL
TE1   5    0.500000    0.500000    0.500000    10.50000    0.01208    0.00967 =
         0.00892   -0.00345    0.00006   -0.00189
BR2   3    0.243082    0.405924    0.381017    11.00000    0.01293    0.01474 =
         0.01721   -0.00529   -0.00184   -0.00330
BR3   3    0.308486    0.488387    0.761672    11.00000    0.01717    0.01447 =
         0.01278   -0.00534    0.00419   -0.00520
BR1   3    0.282422    0.841427    0.407720    11.00000    0.02014    0.01202 =
         0.01297   -0.00367   -0.00335    0.00091
RESI 0
RESI 2 PYRD
N1    4    0.640014    0.109877    0.249433    11.00000    0.02202    0.01546 =
         0.01651   -0.00843    0.00195   -0.00653
AFIX  43
H6    2    0.584951    0.172149    0.310864    11.00000   -1.20000
AFIX   0
BR1   3    0.928822   -0.228279   -0.074565    11.00000    0.01951    0.01550 =
         0.01914   -0.00969    0.00570   -0.00574
C2    1    0.861812   -0.152612    0.206439    11.00000    0.01500    0.01247 =
         0.01836   -0.00244   -0.00465   -0.00283
AFIX  43
H2    2    0.953391   -0.263542    0.241456    11.00000   -1.20000
AFIX   0
C3    1    0.810614   -0.087194    0.057500    11.00000    0.01151    0.01749 =
         0.01618   -0.00652    0.00246   -0.00634
C4    1    0.674317    0.078932    0.004942    11.00000    0.01521    0.01490 =
         0.01299   -0.00436   -0.00067   -0.00564
AFIX  43
H4    2    0.642045    0.123157   -0.095158    11.00000   -1.20000
AFIX   0
C5    1    0.588619    0.175925    0.105598    11.00000    0.01485    0.01151 =
         0.02030   -0.00454   -0.00406   -0.00170
AFIX  43
H5    2    0.495420    0.286841    0.074229    11.00000   -1.20000
AFIX   0
C1    1    0.772195   -0.047431    0.300489    11.00000    0.02459    0.01861 =
         0.01608   -0.00520    0.00049   -0.01038
AFIX  43
H1    2    0.804585   -0.086980    0.400671    11.00000   -1.20000
RESI 0
AFIX   0
HKLF 4




REM  MNH1_35_D_Square_0m_4_a.res in P-1
REM wR2 = 0.068705, GooF = S = 1.18251, Restrained GooF = 1.18251 for all data
REM R1 = 0.029084 for 2139 Fo > 4sig(Fo) and 0.033791 for all 2291 data
REM 97 parameters refined using 0 restraints

END

WGHT      0.0178      3.2527

REM Highest difference peak  0.631,  deepest hole -1.107,  1-sigma level  0.187
Q1    1   0.4984  0.4791  0.6760  11.00000  0.05    0.63
Q2    1   0.1586  0.7165  0.7820  11.00000  0.05    0.62
Q3    1   0.3075  0.7177  0.3410  11.00000  0.05    0.62
Q4    1   0.4644  0.0060  0.2530  11.00000  0.05    0.61
Q5    1   0.9998 -0.2085  0.4920  11.00000  0.05    0.56
Q6    1   0.9165 -0.1441  0.1181  11.00000  0.05    0.56
Q7    1   0.4198  0.2386  0.2264  11.00000  0.05    0.55
Q8    1   1.1570 -0.4030 -0.0423  11.00000  0.05    0.55
Q9    1   0.3021  0.3571  0.7212  11.00000  0.05    0.55
Q10   1   0.7206  0.3459 -0.0995  11.00000  0.05    0.54
Q11   1   0.3076  0.6857  0.5251  11.00000  0.05    0.54
Q12   1   0.9366 -0.3446  0.1235  11.00000  0.05    0.54
Q13   1   0.5136  0.2052  0.0029  11.00000  0.05    0.54
Q14   1   0.7350  0.3000  0.1771  11.00000  0.05    0.53
Q15   1   0.5200 -0.0751  0.3577  11.00000  0.05    0.52
Q16   1   0.2988  0.9144  0.4616  11.00000  0.05    0.52
Q17   1   0.2516  0.5248  0.5899  11.00000  0.05    0.52
Q18   1   0.2289  0.4911  0.4138  11.00000  0.05    0.51
Q19   1   0.5097  0.5809  0.7639  11.00000  0.05    0.51
Q20   1   0.2577  0.4511  0.8390  11.00000  0.05    0.50
;
_shelx_res_checksum              63417
####################################################################### 
# 
# 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_Cmpd_8_BW1_100_C_298K
_database_code_depnum_ccdc_archive 'CCDC 2042035'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         '2(C5 H5 I N), Br6 Te'
_chemical_formula_sum            'C10 H10 Br6 I2 N2 Te1'
_chemical_melting_point          ?

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_diffrn_ambient_temperature      293(2)
_chemical_formula_weight         1019.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0247(13)
_cell_length_b                   7.6712(10)
_cell_length_c                   16.609(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.236(4)
_cell_angle_gamma                90
_cell_volume                     1114.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5526
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.3
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.037
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.154
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    14.855
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.5543
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            5263
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.361
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2155
_reflns_number_gt                1292
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2155
_refine_ls_number_parameters     101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1147
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.965
_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
Br1 Br 0.95865(16) 0.55834(18) 0.33533(8) 0.0500(4) Uani 1 1 d . . . . .
Te1 Te 1.000000 0.500000 0.500000 0.0340(3) Uani 1 2 d S . P . .
I1 I 0.07367(11) 0.42378(14) 0.12643(6) 0.0598(3) Uani 1 1 d . . . . .
N1 N 0.5798(14) 0.4795(16) 0.3013(7) 0.052(3) Uani 1 1 d . . . . .
C1 C 0.5529(17) 0.5223(16) 0.2209(9) 0.056(4) Uani 1 1 d . . . . .
H1 H 0.632705 0.562326 0.199581 0.067 Uiso 1 1 calc R U . . .
Br2 Br 0.82607(17) 0.21224(18) 0.46011(9) 0.0520(4) Uani 1 1 d . . . . .
C2 C 0.4073(15) 0.5077(17) 0.1691(8) 0.046(3) Uani 1 1 d . . . . .
H2 H 0.388861 0.533773 0.112774 0.055 Uiso 1 1 calc R U . . .
Br3 Br 1.25723(16) 0.31772(19) 0.50331(8) 0.0517(4) Uani 1 1 d . . . . .
C3 C 0.2937(12) 0.4548(14) 0.2025(7) 0.032(3) Uani 1 1 d . . . . .
C4 C 0.3206(15) 0.4139(16) 0.2856(8) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.241096 0.379161 0.308506 0.054 Uiso 1 1 calc R U . . .
C5 C 0.4655(17) 0.4252(17) 0.3332(8) 0.055(4) Uani 1 1 d . . . . .
H5 H 0.485773 0.394860 0.389082 0.066 Uiso 1 1 calc R U . . .
HN1 H 0.68(2) 0.49(2) 0.326(11) 0.11(7) Uiso 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0403(8) 0.0744(9) 0.0351(7) 0.0057(6) 0.0093(6) -0.0034(7)
Te1 0.0258(6) 0.0451(7) 0.0292(6) -0.0010(5) 0.0030(5) 0.0021(5)
I1 0.0374(6) 0.0908(8) 0.0446(6) -0.0039(5) -0.0024(4) -0.0102(5)
N1 0.029(7) 0.077(9) 0.044(7) 0.007(6) -0.002(6) 0.003(6)
C1 0.053(10) 0.053(9) 0.065(10) 0.006(7) 0.024(9) -0.013(7)
Br2 0.0494(9) 0.0538(8) 0.0519(8) 0.0001(7) 0.0107(7) -0.0105(7)
C2 0.039(8) 0.057(8) 0.040(8) 0.008(6) 0.005(7) 0.003(6)
Br3 0.0367(8) 0.0678(9) 0.0468(8) -0.0080(7) 0.0033(7) 0.0148(6)
C3 0.013(6) 0.036(7) 0.039(7) -0.008(5) -0.006(5) -0.004(5)
C4 0.036(8) 0.054(8) 0.048(8) 0.002(6) 0.016(7) -0.008(6)
C5 0.056(10) 0.070(10) 0.033(7) 0.009(7) -0.002(7) -0.001(8)

_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
Br1 Te1 2.7051(13) . ?
Te1 Br2 2.6952(14) . ?
Te1 Br2 2.6952(14) 3_766 ?
Te1 Br3 2.6990(13) 3_766 ?
Te1 Br3 2.6990(13) . ?
I1 C3 2.089(11) . ?
N1 C1 1.337(17) . ?
N1 C5 1.338(17) . ?
N1 HN1 0.93(18) . ?
C1 C2 1.387(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(16) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(16) . ?
C4 C5 1.354(18) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?

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
Br2 Te1 Br2 180.0 . 3_766 ?
Br2 Te1 Br3 88.47(5) . 3_766 ?
Br2 Te1 Br3 91.53(5) 3_766 3_766 ?
Br2 Te1 Br3 91.53(5) . . ?
Br2 Te1 Br3 88.47(5) 3_766 . ?
Br3 Te1 Br3 180.0 3_766 . ?
Br2 Te1 Br1 87.70(4) . . ?
Br2 Te1 Br1 92.30(4) 3_766 . ?
Br3 Te1 Br1 89.40(4) 3_766 . ?
Br3 Te1 Br1 90.60(4) . . ?
Br2 Te1 Br1 92.30(4) . 3_766 ?
Br2 Te1 Br1 87.70(4) 3_766 3_766 ?
Br3 Te1 Br1 90.60(4) 3_766 3_766 ?
Br3 Te1 Br1 89.40(4) . 3_766 ?
Br1 Te1 Br1 180.0 . 3_766 ?
C1 N1 C5 120.2(13) . . ?
C1 N1 HN1 109(10) . . ?
C5 N1 HN1 131(10) . . ?
N1 C1 C2 120.8(12) . . ?
N1 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
C3 C2 C1 118.0(12) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 121.3(11) . . ?
C2 C3 I1 119.5(9) . . ?
C4 C3 I1 119.2(9) . . ?
C5 C4 C3 118.5(11) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 121.1(12) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?

_refine_diff_density_max         0.887
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.220

_shelx_res_file                  
;
TITL BW1_100C_new_0ma_a.res in P2(1)/n
    BW1_100C_new_0ma_a.res
    created by SHELXL-2018/3 at 11:29:40 on 14-Sep-2020
REM Old TITL BW1_100C_new_0ma in P2(1)/n
REM SHELXT solution in P2(1)/n
REM R1 0.219,  Rweak 0.013,  Alpha 0.020,  Orientation as input
REM Formula found by SHELXT:  C12 Br8 Te
CELL  0.71073   9.0247   7.6712  16.6086   90.000  104.236   90.000
ZERR    4.000   0.0013   0.0010   0.0021    0.000    0.004    0.000
LATT  1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H BR I N TE
UNIT 20 20 12 4 4 2
TEMP 0
L.S. 10
BOND $H
ACTA
LIST 6
FMAP 2
PLAN 20
WGHT    0.038000
FVAR       0.27799
BR1   3    0.958648    0.558342    0.335330    11.00000    0.04028    0.07445 =
         0.03514    0.00570    0.00925   -0.00338
TE1   6    1.000000    0.500000    0.500000    10.50000    0.02583    0.04511 =
         0.02919   -0.00102    0.00304    0.00207
I1    4    0.073669    0.423775    0.126432    11.00000    0.03744    0.09084 =
         0.04456   -0.00387   -0.00240   -0.01023
N1    5    0.579814    0.479463    0.301269    11.00000    0.02904    0.07671 =
         0.04436    0.00688   -0.00151    0.00251
C1    1    0.552875    0.522282    0.220937    11.00000    0.05304    0.05298 =
         0.06520    0.00638    0.02351   -0.01311
AFIX  43
H1    2    0.632705    0.562326    0.199581    11.00000   -1.20000
AFIX   0
BR2   3    0.826067    0.212243    0.460111    11.00000    0.04937    0.05384 =
         0.05193    0.00006    0.01072   -0.01049
C2    1    0.407275    0.507699    0.169053    11.00000    0.03918    0.05692 =
         0.03978    0.00815    0.00476    0.00288
AFIX  43
H2    2    0.388861    0.533773    0.112774    11.00000   -1.20000
AFIX   0
BR3   3    1.257235    0.317720    0.503313    11.00000    0.03668    0.06784 =
         0.04681   -0.00797    0.00331    0.01483
C3    1    0.293724    0.454823    0.202496    11.00000    0.01292    0.03635 =
         0.03924   -0.00782   -0.00611   -0.00418
C4    1    0.320643    0.413858    0.285620    11.00000    0.03608    0.05407 =
         0.04776    0.00234    0.01628   -0.00809
AFIX  43
H4    2    0.241096    0.379161    0.308506    11.00000   -1.20000
AFIX   0
C5    1    0.465456    0.425243    0.333225    11.00000    0.05553    0.06998 =
         0.03300    0.00862   -0.00233   -0.00136
AFIX  43
H5    2    0.485773    0.394860    0.389082    11.00000   -1.20000
AFIX   0
HN1   2    0.683204    0.494973    0.325611    11.00000    0.11441
HKLF 4




REM  BW1_100C_new_0ma_a.res in P2(1)/n
REM wR2 = 0.1147, GooF = S = 0.965, Restrained GooF = 0.965 for all data
REM R1 = 0.0525 for 1292 Fo > 4sig(Fo) and 0.1084 for all 2155 data
REM 101 parameters refined using 0 restraints

END

WGHT      0.0306      0.0000

REM Highest difference peak  0.887,  deepest hole -1.035,  1-sigma level  0.220
Q1    1  -0.0908  0.4037  0.1963  11.00000  0.05    0.89
Q2    1   0.1516  0.6480  0.1988  11.00000  0.05    0.88
Q3    1   1.2846  0.2791  0.5581  11.00000  0.05    0.83
Q4    1   0.1195  0.4130  0.2215  11.00000  0.05    0.82
Q5    1   0.9594  0.4920  0.3452  11.00000  0.05    0.82
Q6    1   0.9407  0.5181  0.4175  11.00000  0.05    0.81
Q7    1   0.9050  0.1633  0.5143  11.00000  0.05    0.77
Q8    1   0.3242  0.5083  0.0852  11.00000  0.05    0.77
Q9    1   0.3573  0.6095  0.4030  11.00000  0.05    0.75
Q10   1   0.0402  0.5131  0.1829  11.00000  0.05    0.75
Q11   1   0.8810  0.4545  0.3724  11.00000  0.05    0.74
Q12   1   1.1572  0.6006  0.4637  11.00000  0.05    0.72
Q13   1   1.0008  0.4226  0.3053  11.00000  0.05    0.72
Q14   1   0.5896  0.5751  0.1919  11.00000  0.05    0.71
Q15   1   0.6665  0.5970  0.4006  11.00000  0.05    0.71
Q16   1   0.6385  0.6749  0.2529  11.00000  0.05    0.69
Q17   1   0.0700  0.4024 -0.0090  11.00000  0.05    0.69
Q18   1   0.9591  0.4694  0.4116  11.00000  0.05    0.68
Q19   1   0.2583  0.1811  0.1322  11.00000  0.05    0.68
Q20   1   1.0279  0.6000  0.4416  11.00000  0.05    0.68
;
_shelx_res_checksum              60146
####################################################################### 
# 
# 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_Cmpd_5_MNH1_29_F_298K
_database_code_depnum_ccdc_archive 'CCDC 2042033'
loop_
_audit_author_name
_audit_author_address
'Christopher L. Cahill'
;The George Washington University
United States of America
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'Br6 Te, 2(C5 H6 N)'
_chemical_formula_sum            'C10 H12 Br6 N2 Te1'
_chemical_formula_weight         767.22

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   7.4232(5)
_cell_length_b                   8.2309(5)
_cell_length_c                   8.2428(6)
_cell_angle_alpha                83.013(2)
_cell_angle_beta                 67.125(3)
_cell_angle_gamma                84.384(3)
_cell_volume                     459.87(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    293.(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.4967
_cell_measurement_theta_max      26.3348

_exptl_crystal_description       Plate
_exptl_crystal_colour            'clear intense orange'
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.062
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.771
_exptl_crystal_F_000             348
_exptl_absorpt_coefficient_mu    14.639
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_diffrn_ambient_temperature      293(2)
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'

_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            1889
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.497
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1889
_reflns_number_gt                1761
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0143P)²+0.4096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1889
_refine_ls_number_parameters     88
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0151
_refine_ls_wR_factor_ref         0.0330
_refine_ls_wR_factor_gt          0.0323
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_1 Te 0.000000 0.000000 0.500000 0.00900(6) Uani 1 2 d S . P . .
Br2_1 Br -0.07883(4) 0.31819(3) 0.41847(3) 0.01555(7) Uani 1 1 d . . . . .
Br3_1 Br 0.30708(4) -0.00234(3) 0.19126(3) 0.01580(7) Uani 1 1 d . . . . .
Br1_1 Br 0.23025(4) 0.10194(3) 0.65238(3) 0.01496(7) Uani 1 1 d . . . . .
N1_2 N 0.5746(3) 0.2819(3) 0.2418(3) 0.0179(5) Uani 1 1 d . . . . .
H6_2 H 0.532763 0.191862 0.304463 0.021 Uiso 1 1 calc R U . . .
C2_2 C 0.7997(4) 0.4167(3) -0.0131(4) 0.0197(6) Uani 1 1 d . . . . .
H2_2 H 0.906049 0.413260 -0.120436 0.024 Uiso 1 1 calc R U . . .
C3_2 C 0.7093(4) 0.5647(3) 0.0457(4) 0.0208(6) Uani 1 1 d . . . . .
H3_2 H 0.755873 0.662192 -0.021074 0.025 Uiso 1 1 calc R U . . .
C4_2 C 0.5484(4) 0.5682(3) 0.2049(4) 0.0206(6) Uani 1 1 d . . . . .
H4_2 H 0.486967 0.667643 0.245609 0.025 Uiso 1 1 calc R U . . .
C5_2 C 0.4813(4) 0.4229(3) 0.3014(4) 0.0177(5) Uani 1 1 d . . . . .
H5_2 H 0.372099 0.422735 0.406888 0.021 Uiso 1 1 calc R U . . .
C1_2 C 0.7304(4) 0.2738(3) 0.0893(4) 0.0193(6) Uani 1 1 d . . . . .
H1_2 H 0.791011 0.172916 0.052945 0.023 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Te1_1 0.00893(11) 0.00745(11) 0.00971(11) -0.00014(8) -0.00257(8) -0.00134(8)
Br2_1 0.01742(13) 0.01015(12) 0.01826(13) 0.00063(9) -0.00659(10) -0.00024(9)
Br3_1 0.01485(13) 0.01464(13) 0.01379(12) -0.00205(9) -0.00028(10) -0.00296(9)
Br1_1 0.01682(13) 0.01297(13) 0.01789(13) 0.00032(10) -0.00961(10) -0.00313(9)
N1_2 0.0235(12) 0.0123(11) 0.0214(12) 0.0040(9) -0.0126(10) -0.0073(9)
C2_2 0.0198(14) 0.0226(15) 0.0173(13) 0.0023(11) -0.0090(11) -0.0012(11)
C3_2 0.0235(14) 0.0166(14) 0.0257(14) 0.0063(11) -0.0142(12) -0.0065(11)
C4_2 0.0218(14) 0.0149(14) 0.0288(15) -0.0002(11) -0.0149(12) 0.0011(11)
C5_2 0.0145(12) 0.0179(14) 0.0222(13) -0.0008(11) -0.0089(11) -0.0010(10)
C1_2 0.0268(15) 0.0152(14) 0.0216(14) -0.0043(11) -0.0153(12) 0.0018(11)

_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_1 Br3_1 2.6770(3) . ?
Te1_1 Br3_1 2.6770(3) 2_556 ?
Te1_1 Br2_1 2.6890(3) . ?
Te1_1 Br2_1 2.6890(3) 2_556 ?
Te1_1 Br1_1 2.7219(3) 2_556 ?
Te1_1 Br1_1 2.7220(3) . ?
N1_2 C5_2 1.336(3) . ?
N1_2 C1_2 1.341(3) . ?
N1_2 H6_2 0.8600 . ?
C2_2 C1_2 1.378(4) . ?
C2_2 C3_2 1.379(4) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.391(4) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.374(4) . ?
C4_2 H4_2 0.9300 . ?
C5_2 H5_2 0.9300 . ?
C1_2 H1_2 0.9300 . ?

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
Br3_1 Te1_1 Br3_1 180.0 . 2_556 ?
Br3_1 Te1_1 Br2_1 89.320(8) . . ?
Br3_1 Te1_1 Br2_1 90.681(8) 2_556 . ?
Br3_1 Te1_1 Br2_1 90.681(9) . 2_556 ?
Br3_1 Te1_1 Br2_1 89.319(8) 2_556 2_556 ?
Br2_1 Te1_1 Br2_1 180.0 . 2_556 ?
Br3_1 Te1_1 Br1_1 90.212(10) . 2_556 ?
Br3_1 Te1_1 Br1_1 89.788(10) 2_556 2_556 ?
Br2_1 Te1_1 Br1_1 92.683(9) . 2_556 ?
Br2_1 Te1_1 Br1_1 87.317(8) 2_556 2_556 ?
Br3_1 Te1_1 Br1_1 89.788(10) . . ?
Br3_1 Te1_1 Br1_1 90.211(10) 2_556 . ?
Br2_1 Te1_1 Br1_1 87.316(9) . . ?
Br2_1 Te1_1 Br1_1 92.683(8) 2_556 . ?
Br1_1 Te1_1 Br1_1 180.0 2_556 . ?
C5_2 N1_2 C1_2 123.2(2) . . ?
C5_2 N1_2 H6_2 118.4 . . ?
C1_2 N1_2 H6_2 118.4 . . ?
C1_2 C2_2 C3_2 119.1(3) . . ?
C1_2 C2_2 H2_2 120.5 . . ?
C3_2 C2_2 H2_2 120.5 . . ?
C2_2 C3_2 C4_2 120.0(3) . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 119.2(3) . . ?
C5_2 C4_2 H4_2 120.4 . . ?
C3_2 C4_2 H4_2 120.4 . . ?
N1_2 C5_2 C4_2 119.2(3) . . ?
N1_2 C5_2 H5_2 120.4 . . ?
C4_2 C5_2 H5_2 120.4 . . ?
N1_2 C1_2 C2_2 119.3(2) . . ?
N1_2 C1_2 H1_2 120.3 . . ?
C2_2 C1_2 H1_2 120.3 . . ?

_refine_diff_density_max         0.428
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.089

_shelx_res_file                  
;
TITL MNH1_29_F_0m_4_a.res in P-1
    MNH1_29_F_0m_4_a.res
    created by SHELXL-2018/3 at 14:13:59 on 19-Sep-2020
REM Old TITL MNH1_29_F_0m_4.hkl
REM SHELXT solution in P-1
REM R1 0.046,  Rweak 0.005,  Alpha 0.018,  Orientation as input
REM Formula found by SHELXT:  C10 Br6 N2 Te
CELL  0.71073   7.4232   8.2309   8.2428   83.013   67.125   84.384
ZERR    2.000   0.0005   0.0005   0.0006    0.002    0.003    0.003
LATT  1
SFAC C H BR N TE
UNIT 10 12 6 2 1
ACTA
L.S. 10
BOND $H
LIST 6
FMAP 2
PLAN 20
WGHT    0.014300    0.409600
FVAR       0.41243
RESI 1 TELL
TE1   5    0.000000    0.000000    0.500000    10.50000    0.00893    0.00745 =
         0.00971   -0.00014   -0.00257   -0.00134
BR2   3   -0.078827    0.318190    0.418474    11.00000    0.01742    0.01015 =
         0.01826    0.00063   -0.00659   -0.00024
BR3   3    0.307076   -0.002338    0.191257    11.00000    0.01485    0.01464 =
         0.01379   -0.00205   -0.00028   -0.00296
BR1   3    0.230253    0.101939    0.652376    11.00000    0.01682    0.01297 =
         0.01789    0.00032   -0.00961   -0.00313
RESI 0
RESI 2 PYRD
N1    4    0.574634    0.281904    0.241839    11.00000    0.02348    0.01232 =
         0.02142    0.00396   -0.01258   -0.00727
AFIX  43
H6    2    0.532763    0.191862    0.304463    11.00000   -1.20000
AFIX   0
C2    1    0.799735    0.416670   -0.013137    11.00000    0.01984    0.02258 =
         0.01728    0.00234   -0.00904   -0.00125
AFIX  43
H2    2    0.906049    0.413260   -0.120436    11.00000   -1.20000
AFIX   0
C3    1    0.709289    0.564732    0.045694    11.00000    0.02355    0.01657 =
         0.02565    0.00635   -0.01423   -0.00653
AFIX  43
H3    2    0.755873    0.662192   -0.021074    11.00000   -1.20000
AFIX   0
C4    1    0.548377    0.568217    0.204923    11.00000    0.02183    0.01491 =
         0.02885   -0.00022   -0.01489    0.00114
AFIX  43
H4    2    0.486967    0.667643    0.245609    11.00000   -1.20000
AFIX   0
C5    1    0.481252    0.422921    0.301386    11.00000    0.01453    0.01785 =
         0.02219   -0.00082   -0.00889   -0.00097
AFIX  43
H5    2    0.372099    0.422735    0.406888    11.00000   -1.20000
AFIX   0
C1    1    0.730398    0.273849    0.089273    11.00000    0.02676    0.01520 =
         0.02156   -0.00426   -0.01531    0.00175
AFIX  43
H1    2    0.791011    0.172916    0.052945    11.00000   -1.20000
RESI 0
AFIX   0
HKLF 4




REM  MNH1_29_F_0m_4_a.res in P-1
REM wR2 = 0.033017, GooF = S = 1.05653, Restrained GooF = 1.05653 for all data
REM R1 = 0.015076 for 1761 Fo > 4sig(Fo) and 0.017667 for all 1889 data
REM 88 parameters refined using 0 restraints

END

WGHT      0.0143      0.4096

REM Highest difference peak  0.428,  deepest hole -0.451,  1-sigma level  0.089
Q1    1   0.0783  0.0178  0.5491  11.00000  0.05    0.43
Q2    1   0.1768 -0.0055  0.3365  11.00000  0.05    0.38
Q3    1  -0.0754  0.3055  0.2827  11.00000  0.05    0.34
Q4    1   0.0477  0.0790  0.8331  11.00000  0.05    0.34
Q5    1   0.3077  0.0997  0.6849  11.00000  0.05    0.31
Q6    1   0.1194  0.0899  0.6020  11.00000  0.05    0.31
Q7    1   0.4455  0.0567  0.1589  11.00000  0.05    0.30
Q8    1   0.0252 -0.0408  0.5067  11.00000  0.05    0.29
Q9    1   0.6144  0.5605  0.1053  11.00000  0.05    0.29
Q10   1   0.1290  0.0854  0.7504  11.00000  0.05    0.29
Q11   1   0.5513  0.3676  0.2708  11.00000  0.05    0.28
Q12   1   0.9152  0.1805  0.0566  11.00000  0.05    0.27
Q13   1   0.0757 -0.0129  0.4370  11.00000  0.05    0.27
Q14   1  -0.1935  0.2853  0.3808  11.00000  0.05    0.27
Q15   1   0.3005  0.4361  0.2390  11.00000  0.05    0.27
Q16   1   0.5088 -0.0010  0.1435  11.00000  0.05    0.27
Q17   1   0.6655  0.1586  0.3422  11.00000  0.05    0.26
Q18   1   0.6198  0.2901  0.1351  11.00000  0.05    0.26
Q19   1   0.2404  0.0968  0.5145  11.00000  0.05    0.26
Q20   1   0.5612  0.1584  0.5047  11.00000  0.05    0.26
;
_shelx_res_checksum              88157
