# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

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

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2168607'
loop_
_audit_author_name
_audit_author_address
'Roberta Cargnelutti'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Cl2 Co N2 Te2'
_chemical_formula_sum            'C10 H8 Cl2 Co N2 Te2'
_chemical_formula_weight         541.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.4278(6)
_cell_length_b                   12.1230(9)
_cell_length_c                   13.7530(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.779(2)
_cell_angle_gamma                90
_cell_volume                     1403.49(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      30.52

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.561
_exptl_crystal_F_000             988
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    5.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5463
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31771
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.241
_diffrn_reflns_theta_max         30.547
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4262
_reflns_number_gt                4095
_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       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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)+(0.0111P)²+1.3512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4262
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0176
_refine_ls_wR_factor_ref         0.0406
_refine_ls_wR_factor_gt          0.0403
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.251
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.70192(2) 0.81143(2) 0.38152(2) 0.01278(4) Uani 1 1 d . . . . .
Te2 Te 0.61260(2) 0.60198(2) 0.34149(2) 0.01279(4) Uani 1 1 d . . . . .
Co1 Co 0.64985(3) 0.70706(2) 0.60628(2) 0.01061(5) Uani 1 1 d . . . . .
Cl1 Cl 0.52508(5) 0.64659(4) 0.73998(3) 0.01548(9) Uani 1 1 d . . . . .
Cl2 Cl 0.86913(6) 0.79918(4) 0.65883(3) 0.01982(10) Uani 1 1 d . . . . .
N2 N 0.73048(18) 0.55964(14) 0.55197(11) 0.0123(3) Uani 1 1 d . . . . .
N1 N 0.47824(19) 0.80810(13) 0.54467(11) 0.0120(3) Uani 1 1 d . . . . .
C10 C 0.7370(2) 0.52134(15) 0.46010(13) 0.0120(3) Uani 1 1 d . . . . .
C5 C 0.4924(2) 0.85074(15) 0.45477(13) 0.0121(3) Uani 1 1 d . . . . .
C1 C 0.3495(2) 0.83597(17) 0.59369(14) 0.0155(4) Uani 1 1 d . . . . .
C2 C 0.2318(2) 0.90568(17) 0.55565(16) 0.0173(4) Uani 1 1 d . . . . .
C6 C 0.7988(2) 0.49839(18) 0.62427(14) 0.0175(4) Uani 1 1 d . . . . .
C4 C 0.3780(3) 0.91966(18) 0.41188(14) 0.0178(4) Uani 1 1 d . . . . .
C3 C 0.2450(2) 0.94712(18) 0.46277(16) 0.0192(4) Uani 1 1 d . . . . .
C9 C 0.8153(2) 0.42318(17) 0.43962(15) 0.0165(4) Uani 1 1 d . . . . .
C7 C 0.8756(2) 0.39913(17) 0.60945(16) 0.0185(4) Uani 1 1 d . . . . .
C8 C 0.8857(2) 0.36189(17) 0.51522(16) 0.0179(4) Uani 1 1 d . . . . .
H6 H 0.142(3) 0.923(2) 0.595(2) 0.024(7) Uiso 1 1 d . . . . .
H2 H 0.922(3) 0.363(2) 0.6628(19) 0.015(6) Uiso 1 1 d . . . . .
H5 H 0.342(3) 0.803(2) 0.656(2) 0.019(6) Uiso 1 1 d . . . . .
H8 H 0.393(4) 0.950(3) 0.349(2) 0.032(8) Uiso 1 1 d . . . . .
H1 H 0.790(3) 0.528(2) 0.684(2) 0.022(7) Uiso 1 1 d . . . . .
H7 H 0.172(4) 0.998(3) 0.433(2) 0.036(8) Uiso 1 1 d . . . . .
H3 H 0.943(3) 0.295(2) 0.506(2) 0.025(7) Uiso 1 1 d . . . . .
H4 H 0.817(3) 0.399(2) 0.374(2) 0.022(7) Uiso 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 C5 2.1289(18) . ?
Te1 Te2 2.6975(2) . ?
Te2 C10 2.1330(18) . ?
Co1 N1 2.0472(16) . ?
Co1 N2 2.0646(16) . ?
Co1 Cl2 2.2484(5) . ?
Co1 Cl1 2.2829(5) . ?
N2 C6 1.347(2) . ?
N2 C10 1.350(2) . ?
N1 C1 1.348(2) . ?
N1 C5 1.351(2) . ?
C10 C9 1.396(3) . ?
C5 C4 1.386(3) . ?
C1 C2 1.386(3) . ?
C1 H5 0.95(3) . ?
C2 C3 1.382(3) . ?
C2 H6 0.98(3) . ?
C6 C7 1.386(3) . ?
C6 H1 0.91(3) . ?
C4 C3 1.390(3) . ?
C4 H8 0.95(3) . ?
C3 H7 0.95(3) . ?
C9 C8 1.387(3) . ?
C9 H4 0.95(3) . ?
C7 C8 1.379(3) . ?
C7 H2 0.92(3) . ?
C8 H3 0.96(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Te1 Te2 94.45(5) . . ?
C10 Te2 Te1 98.82(5) . . ?
N1 Co1 N2 127.34(6) . . ?
N1 Co1 Cl2 112.89(5) . . ?
N2 Co1 Cl2 105.45(5) . . ?
N1 Co1 Cl1 100.47(5) . . ?
N2 Co1 Cl1 100.71(5) . . ?
Cl2 Co1 Cl1 107.70(2) . . ?
C6 N2 C10 117.77(17) . . ?
C6 N2 Co1 110.26(13) . . ?
C10 N2 Co1 131.71(13) . . ?
C1 N1 C5 118.09(16) . . ?
C1 N1 Co1 120.84(13) . . ?
C5 N1 Co1 121.05(13) . . ?
N2 C10 C9 121.54(17) . . ?
N2 C10 Te2 121.17(13) . . ?
C9 C10 Te2 117.13(13) . . ?
N1 C5 C4 121.99(17) . . ?
N1 C5 Te1 117.36(13) . . ?
C4 C5 Te1 120.63(14) . . ?
N1 C1 C2 122.88(18) . . ?
N1 C1 H5 115.8(16) . . ?
C2 C1 H5 121.3(16) . . ?
C3 C2 C1 118.81(18) . . ?
C3 C2 H6 122.4(17) . . ?
C1 C2 H6 118.8(17) . . ?
N2 C6 C7 123.75(19) . . ?
N2 C6 H1 113.6(18) . . ?
C7 C6 H1 122.6(18) . . ?
C5 C4 C3 119.43(18) . . ?
C5 C4 H8 120.0(18) . . ?
C3 C4 H8 120.5(18) . . ?
C2 C3 C4 118.78(19) . . ?
C2 C3 H7 123.5(19) . . ?
C4 C3 H7 117.5(19) . . ?
C8 C9 C10 119.62(18) . . ?
C8 C9 H4 121.8(16) . . ?
C10 C9 H4 118.5(16) . . ?
C8 C7 C6 118.23(19) . . ?
C8 C7 H2 123.2(16) . . ?
C6 C7 H2 118.5(16) . . ?
C7 C8 C9 119.04(19) . . ?
C7 C8 H3 117.4(17) . . ?
C9 C8 H3 123.6(17) . . ?

_refine_diff_density_max         0.445
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.130

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

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 2168610'
loop_
_audit_author_name
_audit_author_address
'Roberta Cargnelutti'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Cl4 Cu2 N4 O2 Te2'
_chemical_formula_sum            'C20 H16 Cl4 Cu2 N4 O2 Te2'
_chemical_formula_weight         868.45

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   20.7062(16)
_cell_length_b                   8.3237(6)
_cell_length_c                   14.6386(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.930(3)
_cell_angle_gamma                90
_cell_volume                     2513.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6754
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      27.16

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.295
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    4.420
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5923
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11827
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.793
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2778
_reflns_number_gt                2348
_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       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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)+89.1203P] 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         2778
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0992
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_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 0.42901(2) 0.84329(5) 0.42282(3) 0.01003(13) Uani 1 1 d . . . . .
O1 O 0.4759(2) 0.9372(5) 0.3255(3) 0.0120(10) Uani 1 1 d . . . . .
Cu1 Cu 0.56469(4) 0.89390(10) 0.29716(5) 0.00978(19) Uani 1 1 d . . . . .
Cl1 Cl 0.34466(9) 0.7041(2) 0.52122(12) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.4254(3) 0.6379(7) 0.2595(4) 0.0122(12) Uani 1 1 d . . . . .
C1 C 0.4253(3) 0.6195(8) 0.3496(5) 0.0135(14) Uani 1 1 d . . . . .
Cl2 Cl 0.60164(8) 0.8352(2) 0.44208(11) 0.0150(3) Uani 1 1 d . . . . .
C2 C 0.4243(4) 0.4719(8) 0.3939(5) 0.0171(15) Uani 1 1 d . . . . .
H2 H 0.424169 0.464427 0.458608 0.021 Uiso 1 1 calc R U . . .
N2 N 0.6494(3) 0.9565(7) 0.2450(4) 0.0127(12) Uani 1 1 d . . . . .
C3 C 0.4234(4) 0.3348(9) 0.3384(5) 0.0239(17) Uani 1 1 d . . . . .
H3 H 0.424242 0.230880 0.365307 0.029 Uiso 1 1 calc R U . . .
C4 C 0.4212(4) 0.3513(9) 0.2446(5) 0.0208(16) Uani 1 1 d . . . . .
H4 H 0.419224 0.259071 0.206168 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6551(3) 0.9418(8) 0.1545(5) 0.0119(14) Uani 1 1 d . . . . .
C5 C 0.4221(4) 0.5054(9) 0.2064(5) 0.0151(14) Uani 1 1 d . . . . .
H5 H 0.420277 0.516871 0.141634 0.018 Uiso 1 1 calc R U . . .
C7 C 0.7088(4) 0.9939(9) 0.1136(5) 0.0168(15) Uani 1 1 d . . . . .
H7 H 0.711732 0.979897 0.049647 0.020 Uiso 1 1 calc R U . . .
C8 C 0.7583(4) 1.0667(9) 0.1676(5) 0.0204(16) Uani 1 1 d . . . . .
H8 H 0.795388 1.107216 0.141182 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7530(4) 1.0797(9) 0.2612(5) 0.0191(15) Uani 1 1 d . . . . .
H9 H 0.786817 1.128028 0.299735 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6984(4) 1.0223(9) 0.2981(5) 0.0170(15) Uani 1 1 d . . . . .
H10 H 0.695488 1.029496 0.362382 0.020 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
Te1 O1 1.956(5) . ?
Te1 C1 2.147(7) . ?
Te1 C6 2.156(7) 2_655 ?
Te1 Cl1 2.6270(18) . ?
O1 Cu1 1.949(5) 2_655 ?
O1 Cu1 1.952(5) . ?
Cu1 N2 2.041(6) . ?
Cu1 Cl2 2.2463(18) . ?
Cu1 N1 2.302(6) 2_655 ?
Cu1 Cu1 2.9062(17) 2_655 ?
N1 C1 1.327(9) . ?
N1 C5 1.348(9) . ?
C1 C2 1.390(9) . ?
C2 C3 1.400(10) . ?
C2 H2 0.9500 . ?
N2 C10 1.341(9) . ?
N2 C6 1.344(9) . ?
C3 C4 1.377(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(10) . ?
C4 H4 0.9500 . ?
C6 C7 1.379(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.380(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(11) . ?
C9 H9 0.9500 . ?
C10 H10 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
O1 Te1 C1 88.9(2) . . ?
O1 Te1 C6 84.0(2) . 2_655 ?
C1 Te1 C6 94.3(3) . 2_655 ?
O1 Te1 Cl1 166.26(15) . . ?
C1 Te1 Cl1 83.92(19) . . ?
C6 Te1 Cl1 84.88(18) 2_655 . ?
Cu1 O1 Cu1 96.3(2) 2_655 . ?
Cu1 O1 Te1 113.3(2) 2_655 . ?
Cu1 O1 Te1 128.1(2) . . ?
O1 Cu1 O1 79.7(2) 2_655 . ?
O1 Cu1 N2 85.7(2) 2_655 . ?
O1 Cu1 N2 152.6(2) . . ?
O1 Cu1 Cl2 174.20(15) 2_655 . ?
O1 Cu1 Cl2 95.18(14) . . ?
N2 Cu1 Cl2 100.08(17) . . ?
O1 Cu1 N1 83.3(2) 2_655 2_655 ?
O1 Cu1 N1 111.2(2) . 2_655 ?
N2 Cu1 N1 89.7(2) . 2_655 ?
Cl2 Cu1 N1 96.04(15) . 2_655 ?
O1 Cu1 Cu1 41.87(14) 2_655 2_655 ?
O1 Cu1 Cu1 41.81(14) . 2_655 ?
N2 Cu1 Cu1 127.53(17) . 2_655 ?
Cl2 Cu1 Cu1 132.37(6) . 2_655 ?
N1 Cu1 Cu1 86.34(15) 2_655 2_655 ?
C1 N1 C5 118.3(6) . . ?
C1 N1 Cu1 118.2(4) . 2_655 ?
C5 N1 Cu1 123.4(4) . 2_655 ?
N1 C1 C2 124.5(6) . . ?
N1 C1 Te1 113.1(5) . . ?
C2 C1 Te1 122.4(5) . . ?
C1 C2 C3 116.7(7) . . ?
C1 C2 H2 121.6 . . ?
C3 C2 H2 121.6 . . ?
C10 N2 C6 118.9(6) . . ?
C10 N2 Cu1 121.3(5) . . ?
C6 N2 Cu1 119.7(5) . . ?
C4 C3 C2 119.7(7) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N2 C6 C7 122.8(6) . . ?
N2 C6 Te1 114.6(5) . 2_655 ?
C7 C6 Te1 122.5(5) . 2_655 ?
N1 C5 C4 121.4(6) . . ?
N1 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C6 C7 C8 118.5(7) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C9 118.8(7) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N2 C10 C9 121.2(7) . . ?
N2 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?

_refine_diff_density_max         1.925
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.210

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

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 2168609'
loop_
_audit_author_name
_audit_author_address
'Roberta Cargnelutti'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H16 Br2 Cu2 N4 Te4'
_chemical_formula_sum            'C20 H16 Br2 Cu2 N4 Te4'
_chemical_formula_weight         1109.67

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'
Cu Cu 0.3201 1.2651 '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                   9.5162(4)
_cell_length_b                   9.9462(4)
_cell_length_c                   15.3597(5)
_cell_angle_alpha                99.9150(10)
_cell_angle_beta                 93.0890(10)
_cell_angle_gamma                108.9570(10)
_cell_volume                     1344.97(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9282
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.36

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.740
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    8.821
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5493
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36615
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         30.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8276
_reflns_number_gt                6488
_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       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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)+(0.0308P)²+2.0306P] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00142(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8276
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.65929(4) 0.90438(3) 0.62086(2) 0.06145(10) Uani 1 1 d . . . . .
Br1 Br 0.37527(5) 0.74779(5) 0.91744(3) 0.04470(10) Uani 1 1 d . . . . .
Cu1 Cu 0.54751(5) 0.73170(5) 0.81275(3) 0.04251(11) Uani 1 1 d . . . . .
C1 C 0.7673(3) 0.9914(3) 0.74978(15) 0.0484(10) Uani 1 1 d G . . . .
C2 C 0.9016(3) 1.1070(3) 0.7642(2) 0.0711(16) Uani 1 1 d G . . . .
H2 H 0.945258 1.141951 0.716221 0.085 Uiso 1 1 calc R U . . .
C3 C 0.9706(3) 1.1705(3) 0.8504(3) 0.089(2) Uani 1 1 d G . . . .
H3 H 1.060402 1.247838 0.860117 0.106 Uiso 1 1 calc R U . . .
C4 C 0.9052(4) 1.1182(4) 0.9222(2) 0.0847(19) Uani 1 1 d G . . . .
H4 H 0.951405 1.160683 0.979889 0.102 Uiso 1 1 calc R U . . .
C5 C 0.7710(4) 1.0026(4) 0.90775(15) 0.0667(14) Uani 1 1 d G . . . .
H5 H 0.727264 0.967642 0.955768 0.080 Uiso 1 1 calc R U . . .
N1 N 0.7020(3) 0.9391(3) 0.82154(17) 0.0456(8) Uani 1 1 d G . . . .
Te2 Te 0.45380(3) 0.65729(3) 0.64674(2) 0.03926(7) Uani 1 1 d . . . . .
Br2 Br 0.12347(5) 0.38521(5) 0.64034(3) 0.05174(11) Uani 1 1 d . . . . .
Cu2 Cu 0.32667(5) 0.32827(5) 0.70494(3) 0.03794(11) Uani 1 1 d . . . . .
Te3 Te 0.41455(3) 0.40049(2) 0.87213(2) 0.03463(6) Uani 1 1 d . . . . .
Te4 Te 0.40143(3) 0.12154(3) 0.87071(2) 0.03942(7) Uani 1 1 d . . . . .
C6 C 0.5779(2) 0.5184(2) 0.61858(16) 0.0334(7) Uani 1 1 d G . . . .
C7 C 0.7146(3) 0.5519(2) 0.58441(18) 0.0455(9) Uani 1 1 d G . . . .
H7 H 0.757533 0.642088 0.569674 0.055 Uiso 1 1 calc R U . . .
C8 C 0.7873(2) 0.4505(3) 0.5723(2) 0.0489(10) Uani 1 1 d G . . . .
H8 H 0.878797 0.472847 0.549430 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7232(3) 0.3156(3) 0.5943(2) 0.0506(10) Uani 1 1 d G . . . .
H9 H 0.771803 0.247805 0.586201 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5864(3) 0.2822(2) 0.62848(19) 0.0495(10) Uani 1 1 d G . . . .
H10 H 0.543545 0.192002 0.643218 0.059 Uiso 1 1 calc R U . . .
N2 N 0.5138(2) 0.3836(2) 0.64061(16) 0.0370(6) Uani 1 1 d G . . . .
C11 C 0.6450(2) 0.4894(3) 0.86592(18) 0.0369(8) Uani 1 1 d G . . . .
C12 C 0.7499(3) 0.4264(3) 0.8866(3) 0.0710(16) Uani 1 1 d G . . . .
H12 H 0.719939 0.339469 0.906655 0.085 Uiso 1 1 calc R U . . .
C13 C 0.8997(3) 0.4934(3) 0.8774(3) 0.084(2) Uani 1 1 d G . . . .
H13 H 0.969882 0.451293 0.891276 0.101 Uiso 1 1 calc R U . . .
C14 C 0.94446(19) 0.6234(3) 0.8475(3) 0.0613(13) Uani 1 1 d G . . . .
H14 H 1.044649 0.668239 0.841326 0.074 Uiso 1 1 calc R U . . .
C15 C 0.8395(2) 0.6864(3) 0.8268(2) 0.0544(11) Uani 1 1 d G . . . .
H15 H 0.869474 0.773362 0.806754 0.065 Uiso 1 1 calc R U . . .
N3 N 0.6898(2) 0.6194(2) 0.83599(17) 0.0392(7) Uani 1 1 d G . . . .
C16 C 0.2761(4) 0.0227(4) 0.7425(2) 0.0325(7) Uani 1 1 d . . . . .
C17 C 0.2224(4) -0.1275(4) 0.7234(3) 0.0421(9) Uani 1 1 d . . . . .
H17 H 0.243738 -0.179339 0.764152 0.051 Uiso 1 1 calc R U . . .
C18 C 0.1370(5) -0.1991(5) 0.6434(3) 0.0498(10) Uani 1 1 d . . . . .
H18 H 0.098653 -0.300002 0.629653 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1090(5) -0.1191(5) 0.5837(3) 0.0496(10) Uani 1 1 d . . . . .
H19 H 0.052096 -0.165145 0.529091 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1665(5) 0.0292(5) 0.6064(2) 0.0426(9) Uani 1 1 d . . . . .
H20 H 0.147186 0.082576 0.566048 0.051 Uiso 1 1 calc R U . . .
N4 N 0.2505(3) 0.1019(3) 0.68531(19) 0.0350(6) 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 2.083(2) . ?
Te1 Te2 2.7054(4) . ?
Br1 Cu1 2.3799(7) . ?
Cu1 N3 2.0675(18) . ?
Cu1 N1 2.085(2) . ?
Cu1 Te2 2.5537(6) . ?
C1 C2 1.3900 . ?
C1 N1 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9300 . ?
C3 C4 1.3900 . ?
C3 H3 0.9300 . ?
C4 C5 1.3900 . ?
C4 H4 0.9300 . ?
C5 N1 1.3900 . ?
C5 H5 0.9300 . ?
Te2 C6 2.0970(17) . ?
Br2 Cu2 2.3964(6) . ?
Cu2 N2 2.0469(17) . ?
Cu2 N4 2.090(3) . ?
Cu2 Te3 2.5599(5) . ?
Te3 C11 2.0953(17) . ?
Te3 Te4 2.7327(4) . ?
Te4 C16 2.142(3) . ?
C6 C7 1.3900 . ?
C6 N2 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 N2 1.3900 . ?
C10 H10 0.9300 . ?
C11 C12 1.3900 . ?
C11 N3 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9300 . ?
C13 C14 1.3900 . ?
C13 H13 0.9300 . ?
C14 C15 1.3900 . ?
C14 H14 0.9300 . ?
C15 N3 1.3900 . ?
C15 H15 0.9300 . ?
C16 N4 1.338(4) . ?
C16 C17 1.384(5) . ?
C17 C18 1.376(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.360(5) . ?
C20 H20 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
C1 Te1 Te2 100.36(7) . . ?
N3 Cu1 N1 100.42(10) . . ?
N3 Cu1 Br1 117.54(7) . . ?
N1 Cu1 Br1 107.96(8) . . ?
N3 Cu1 Te2 106.85(8) . . ?
N1 Cu1 Te2 101.91(7) . . ?
Br1 Cu1 Te2 119.34(2) . . ?
C2 C1 N1 120.0 . . ?
C2 C1 Te1 119.62(15) . . ?
N1 C1 Te1 120.30(15) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 C1 120.0 . . ?
C5 N1 Cu1 112.51(15) . . ?
C1 N1 Cu1 124.32(15) . . ?
C6 Te2 Cu1 94.67(7) . . ?
C6 Te2 Te1 98.30(6) . . ?
Cu1 Te2 Te1 89.261(15) . . ?
N2 Cu2 N4 105.80(11) . . ?
N2 Cu2 Br2 113.43(7) . . ?
N4 Cu2 Br2 104.81(9) . . ?
N2 Cu2 Te3 107.10(7) . . ?
N4 Cu2 Te3 101.54(8) . . ?
Br2 Cu2 Te3 122.28(2) . . ?
C11 Te3 Cu2 98.51(8) . . ?
C11 Te3 Te4 97.57(7) . . ?
Cu2 Te3 Te4 88.996(14) . . ?
C16 Te4 Te3 98.29(10) . . ?
C7 C6 N2 120.0 . . ?
C7 C6 Te2 126.27(11) . . ?
N2 C6 Te2 113.68(11) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 N2 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C10 H10 120.0 . . ?
C10 N2 C6 120.0 . . ?
C10 N2 Cu2 115.40(12) . . ?
C6 N2 Cu2 124.20(12) . . ?
C12 C11 N3 120.0 . . ?
C12 C11 Te3 125.07(12) . . ?
N3 C11 Te3 114.90(12) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 N3 120.0 . . ?
C14 C15 H15 120.0 . . ?
N3 C15 H15 120.0 . . ?
C15 N3 C11 120.0 . . ?
C15 N3 Cu1 116.29(12) . . ?
C11 N3 Cu1 123.53(12) . . ?
N4 C16 C17 122.6(3) . . ?
N4 C16 Te4 121.8(2) . . ?
C17 C16 Te4 115.6(3) . . ?
C18 C17 C16 119.2(4) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
N4 C20 C19 123.0(4) . . ?
N4 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C16 N4 C20 117.4(3) . . ?
C16 N4 Cu2 126.5(2) . . ?
C20 N4 Cu2 116.1(2) . . ?

_refine_diff_density_max         1.046
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.159

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

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 2168608'
loop_
_audit_author_name
_audit_author_address
'Roberta Cargnelutti'
;Federal University of Santa Maria
Brazil
;
_audit_update_record             
;
2022-07-28 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H8 Br2 Co N2 Te2'
_chemical_formula_sum            'C10 H8 Br2 Co N2 Te2'
_chemical_formula_weight         630.13

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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           61
_space_group_name_H-M_alt        'P b c a'
_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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.9956(5)
_cell_length_b                   15.6522(7)
_cell_length_c                   27.3451(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5990.3(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9427
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.795
_exptl_crystal_F_000             4528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    10.280
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3435
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;   
SADABS-2016/2 (Bruker,2016/2) was used for the multi-scan absorption correction.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            120581
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.456
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7447
_reflns_number_gt                6195
_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       'APEX3 v2017.3-0 (Bruker AXS Inc., 2017'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_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)+(0.0262P)²+37.7989P] 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         7447
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_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 0.90598(3) 0.37519(3) 0.10774(2) 0.03899(10) Uani 1 1 d . . . . .
Te2 Te 0.89921(3) 0.38199(3) 0.20647(2) 0.04167(10) Uani 1 1 d . . . . .
Te3 Te 0.58786(3) 0.17236(3) 0.35569(2) 0.04253(10) Uani 1 1 d . . . . .
Te4 Te 0.58779(3) 0.15503(3) 0.45410(2) 0.04047(10) Uani 1 1 d . . . . .
Br1 Br 0.58574(4) 0.37420(4) 0.08046(2) 0.04559(15) Uani 1 1 d . . . . .
Br2 Br 0.57307(5) 0.49400(5) 0.20906(2) 0.05051(16) Uani 1 1 d . . . . .
Br3 Br 0.92026(5) 0.09149(5) 0.34023(2) 0.04772(16) Uani 1 1 d . . . . .
Br4 Br 0.90822(4) 0.18127(4) 0.48137(2) 0.04327(14) Uani 1 1 d . . . . .
Co1 Co 0.67089(5) 0.41980(5) 0.15153(2) 0.03133(15) Uani 1 1 d . . . . .
Co2 Co 0.82787(5) 0.14564(5) 0.40653(2) 0.03095(15) Uani 1 1 d . . . . .
N1 N 0.7568(3) 0.5118(3) 0.12124(16) 0.0358(10) Uani 1 1 d . . . . .
N2 N 0.7024(3) 0.3095(3) 0.18944(16) 0.0346(10) Uani 1 1 d . . . . .
N3 N 0.7802(3) 0.2550(3) 0.37367(15) 0.0312(9) Uani 1 1 d . . . . .
N4 N 0.7571(3) 0.0416(3) 0.43233(15) 0.0340(9) Uani 1 1 d . . . . .
C1 C 0.8415(4) 0.4974(4) 0.0996(2) 0.0360(12) Uani 1 1 d . . . . .
C2 C 0.8896(4) 0.5604(4) 0.0741(2) 0.0449(14) Uani 1 1 d . . . . .
H2 H 0.947181 0.548341 0.058541 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8511(5) 0.6412(5) 0.0719(2) 0.0524(16) Uani 1 1 d . . . . .
H3 H 0.883092 0.684719 0.055499 0.063 Uiso 1 1 calc R U . . .
C4 C 0.7651(5) 0.6570(4) 0.0942(2) 0.0493(15) Uani 1 1 d . . . . .
H4 H 0.737542 0.711057 0.093056 0.059 Uiso 1 1 calc R U . . .
C5 C 0.7205(4) 0.5911(4) 0.1184(2) 0.0426(13) Uani 1 1 d . . . . .
H5 H 0.662272 0.601918 0.133600 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7864(4) 0.2907(4) 0.21088(18) 0.0362(12) Uani 1 1 d . . . . .
C7 C 0.8004(5) 0.2150(4) 0.2360(2) 0.0475(15) Uani 1 1 d . . . . .
H7 H 0.859399 0.203126 0.250069 0.057 Uiso 1 1 calc R U . . .
C8 C 0.7270(5) 0.1577(5) 0.2399(2) 0.0540(17) Uani 1 1 d . . . . .
H8 H 0.735460 0.106840 0.256976 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6412(5) 0.1759(4) 0.2186(2) 0.0509(16) Uani 1 1 d . . . . .
H9 H 0.590359 0.137776 0.220718 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6316(4) 0.2520(4) 0.1939(2) 0.0456(14) Uani 1 1 d . . . . .
H10 H 0.573050 0.264298 0.179450 0.055 Uiso 1 1 calc R U . . .
C11 C 0.8486(4) 0.3150(4) 0.3688(2) 0.0390(12) Uani 1 1 d . . . . .
H11 H 0.906908 0.306379 0.384401 0.047 Uiso 1 1 calc R U . . .
C12 C 0.8362(5) 0.3882(4) 0.3418(2) 0.0443(14) Uani 1 1 d . . . . .
H12 H 0.885399 0.427770 0.338829 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7496(5) 0.4018(4) 0.3194(2) 0.0451(14) Uani 1 1 d . . . . .
H13 H 0.738957 0.451301 0.301346 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6785(4) 0.3408(4) 0.3241(2) 0.0385(12) Uani 1 1 d . . . . .
H14 H 0.619632 0.348765 0.308947 0.046 Uiso 1 1 calc R U . . .
C15 C 0.6957(4) 0.2679(3) 0.35143(18) 0.0311(10) Uani 1 1 d . . . . .
C16 C 0.6724(4) 0.0423(3) 0.45503(19) 0.0332(11) Uani 1 1 d . . . . .
C17 C 0.6395(5) -0.0297(4) 0.4799(2) 0.0483(15) Uani 1 1 d . . . . .
H17 H 0.580252 -0.028624 0.495361 0.058 Uiso 1 1 calc R U . . .
C18 C 0.6938(6) -0.1012(4) 0.4816(2) 0.0517(17) Uani 1 1 d . . . . .
H18 H 0.672359 -0.149201 0.498337 0.062 Uiso 1 1 calc R U . . .
C19 C 0.7797(6) -0.1023(4) 0.4586(2) 0.0498(16) Uani 1 1 d . . . . .
H19 H 0.817717 -0.151051 0.459431 0.060 Uiso 1 1 calc R U . . .
C20 C 0.8102(5) -0.0303(4) 0.4339(2) 0.0430(13) Uani 1 1 d . . . . .
H20 H 0.868843 -0.031438 0.417974 0.052 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
Te1 C1 2.127(6) . ?
Te1 Te2 2.7037(5) . ?
Te2 C6 2.132(6) . ?
Te3 C15 2.127(5) . ?
Te3 Te4 2.7047(6) . ?
Te4 C16 2.126(5) . ?
Br1 Co1 2.3890(9) . ?
Br2 Co1 2.3869(9) . ?
Br3 Co2 2.3826(9) . ?
Br4 Co2 2.4007(9) . ?
Co1 N1 2.051(5) . ?
Co1 N2 2.061(5) . ?
Co2 N4 2.032(5) . ?
Co2 N3 2.045(4) . ?
N1 C1 1.344(7) . ?
N1 C5 1.344(8) . ?
N2 C10 1.343(8) . ?
N2 C6 1.348(7) . ?
N3 C15 1.346(6) . ?
N3 C11 1.347(7) . ?
N4 C16 1.338(7) . ?
N4 C20 1.349(7) . ?
C1 C2 1.384(8) . ?
C2 C3 1.376(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(9) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.383(8) . ?
C7 C8 1.369(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.365(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.374(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(7) . ?
C14 H14 0.9300 . ?
C16 C17 1.395(8) . ?
C17 C18 1.353(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.358(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.380(9) . ?
C19 H19 0.9300 . ?
C20 H20 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
C1 Te1 Te2 93.11(15) . . ?
C6 Te2 Te1 93.21(13) . . ?
C15 Te3 Te4 97.20(14) . . ?
C16 Te4 Te3 95.45(14) . . ?
N1 Co1 N2 131.74(18) . . ?
N1 Co1 Br2 105.14(14) . . ?
N2 Co1 Br2 101.46(13) . . ?
N1 Co1 Br1 100.00(13) . . ?
N2 Co1 Br1 105.39(13) . . ?
Br2 Co1 Br1 113.29(4) . . ?
N4 Co2 N3 131.65(17) . . ?
N4 Co2 Br3 104.09(13) . . ?
N3 Co2 Br3 98.07(12) . . ?
N4 Co2 Br4 96.79(13) . . ?
N3 Co2 Br4 109.43(13) . . ?
Br3 Co2 Br4 118.49(4) . . ?
C1 N1 C5 117.6(5) . . ?
C1 N1 Co1 125.3(4) . . ?
C5 N1 Co1 116.7(4) . . ?
C10 N2 C6 117.2(5) . . ?
C10 N2 Co1 116.7(4) . . ?
C6 N2 Co1 126.1(4) . . ?
C15 N3 C11 118.5(5) . . ?
C15 N3 Co2 127.6(4) . . ?
C11 N3 Co2 113.2(4) . . ?
C16 N4 C20 118.6(5) . . ?
C16 N4 Co2 125.9(4) . . ?
C20 N4 Co2 114.3(4) . . ?
N1 C1 C2 122.2(6) . . ?
N1 C1 Te1 118.6(4) . . ?
C2 C1 Te1 119.2(4) . . ?
C3 C2 C1 119.1(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 123.3(6) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 121.8(6) . . ?
N2 C6 Te2 118.4(4) . . ?
C7 C6 Te2 119.8(4) . . ?
C8 C7 C6 119.7(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 119.3(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 118.4(6) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
N2 C10 C9 123.6(6) . . ?
N2 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N3 C11 C12 122.9(5) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.8(6) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N3 C15 C14 121.3(5) . . ?
N3 C15 Te3 119.6(4) . . ?
C14 C15 Te3 119.1(4) . . ?
N4 C16 C17 120.9(5) . . ?
N4 C16 Te4 119.7(4) . . ?
C17 C16 Te4 119.5(4) . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 119.6(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.3(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
N4 C20 C19 121.8(6) . . ?
N4 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?

_refine_diff_density_max         1.013
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.163

