#------------------------------------------------------------------------------
#$Date: 2021-01-05 09:37:40 +0200 (Tue, 05 Jan 2021) $
#$Revision: 260522 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/62/7706290.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706290
loop_
_publ_author_name
'Jochim, Aleksej'
'Rams, Michał'
'Böhme, Michael'
'Ceglarska, Magdalena'
'Plass, Winfried'
'Näther, Christian'
_publ_section_title
;
 Thermodynamically metastable chain and stable layered Co(NCS)₂
 coordination polymers: thermodynamic relations and magnetic properties.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15310
_journal_page_last               15322
_journal_paper_doi               10.1039/d0dt03227a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C23.33 H18 Br4 Co N6.67 S2'
_chemical_formula_weight         834.47
_chemical_properties_physical    Air-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.025(2)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.1577(3)
_cell_length_b                   15.6772(3)
_cell_length_c                   25.9700(7)
_cell_measurement_reflns_used    40698
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.004
_cell_measurement_theta_min      1.520
_cell_volume                     4508.61(19)
_computing_cell_refinement       'X-AREA (STOE, 2008)'
_computing_data_collection       'X-AREA (STOE, 2008)'
_computing_data_reduction        'X-AREA (STOE, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       'Omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            40698
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.004
_diffrn_reflns_theta_min         1.520
_exptl_absorpt_coefficient_mu    6.053
_exptl_absorpt_correction_T_max  0.4732
_exptl_absorpt_correction_T_min  0.1395
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Red and X-Shape (STOE, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       plate
_exptl_crystal_F_000             2422
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.186
_refine_diff_density_min         -0.915
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0035(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     504
_refine_ls_number_reflns         8801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0585P)²+6.1916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7543
_reflns_number_total             8801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03227a2.cif
_cod_data_source_block           aj2543
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7706290
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Co1 Co 0.67458(5) 0.11876(4) 0.73354(2) 0.05084(17) Uani 1 1 d . . . . .
Co2 Co 1.000000 0.500000 0.500000 0.0483(2) Uani 1 2 d S . P . .
N1 N 0.5697(4) 0.0549(3) 0.67506(15) 0.0632(10) Uani 1 1 d . . . . .
C1 C 0.5281(4) 0.0385(3) 0.63323(19) 0.0591(11) Uani 1 1 d . . . . .
S1 S 0.47166(15) 0.01895(14) 0.57437(6) 0.0912(5) Uani 1 1 d . . . . .
N2 N 0.7823(3) 0.1838(3) 0.79083(15) 0.0561(9) Uani 1 1 d . . . . .
C2 C 0.8271(4) 0.2287(3) 0.82331(17) 0.0496(9) Uani 1 1 d . . . . .
S2 S 0.88887(12) 0.29179(9) 0.86832(5) 0.0670(3) Uani 1 1 d . . . . .
N3 N 0.8449(3) 0.4302(3) 0.47581(14) 0.0554(9) Uani 1 1 d . . . . .
C3 C 0.7565(4) 0.3914(3) 0.46470(16) 0.0491(9) Uani 1 1 d . . . . .
S3 S 0.63310(11) 0.33815(9) 0.44963(6) 0.0674(3) Uani 1 1 d . . . . .
N11 N 0.6905(3) 0.0031(2) 0.78054(14) 0.0535(8) Uani 1 1 d . . . . .
C11 C 0.7004(4) 0.0069(3) 0.83229(18) 0.0589(11) Uani 1 1 d . . . . .
H11 H 0.700766 0.061625 0.848041 0.071 Uiso 1 1 calc R U . . .
C12 C 0.7101(5) -0.0631(3) 0.86404(18) 0.0614(11) Uani 1 1 d . . . . .
H12 H 0.718204 -0.057126 0.900707 0.074 Uiso 1 1 calc R U . . .
C13 C 0.7078(4) -0.1416(3) 0.84139(18) 0.0594(11) Uani 1 1 d . . . . .
C14 C 0.6985(5) -0.1481(3) 0.7883(2) 0.0682(13) Uani 1 1 d . . . . .
H14 H 0.698364 -0.202386 0.772042 0.082 Uiso 1 1 calc R U . . .
C15 C 0.6894(5) -0.0754(3) 0.75965(18) 0.0638(12) Uani 1 1 d . . . . .
H15 H 0.681782 -0.080335 0.722932 0.077 Uiso 1 1 calc R U . . .
Br11 Br 0.71734(7) -0.24186(4) 0.88201(2) 0.0826(2) Uani 1 1 d . . . . .
N21 N 0.5115(3) 0.1485(2) 0.77228(14) 0.0533(8) Uani 1 1 d . . . . .
C21 C 0.5104(4) 0.2039(3) 0.81098(18) 0.0597(11) Uani 1 1 d . . . . .
H21 H 0.584868 0.229270 0.824705 0.072 Uiso 1 1 calc R U . . .
C22 C 0.4081(4) 0.2270(3) 0.83238(19) 0.0626(12) Uani 1 1 d . . . . .
H22 H 0.411557 0.267306 0.859830 0.075 Uiso 1 1 calc R U . . .
C23 C 0.3005(4) 0.1894(3) 0.81256(18) 0.0573(11) Uani 1 1 d . . . . .
C24 C 0.2998(4) 0.1287(3) 0.77422(19) 0.0601(11) Uani 1 1 d . . . . .
H24 H 0.227281 0.100039 0.761361 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4064(4) 0.1106(3) 0.75494(19) 0.0582(11) Uani 1 1 d . . . . .
H25 H 0.405620 0.069294 0.728122 0.070 Uiso 1 1 calc R U . . .
Br21 Br 0.15410(4) 0.22456(4) 0.83576(2) 0.06740(17) Uani 1 1 d . . . . .
N31 N 0.6509(3) 0.2369(3) 0.68762(15) 0.0569(9) Uani 1 1 d . . . . .
C31 C 0.6439(5) 0.2366(3) 0.63571(19) 0.0635(12) Uani 1 1 d . . . . .
H31 H 0.653416 0.183767 0.618804 0.076 Uiso 1 1 calc R U . . .
C32 C 0.6235(5) 0.3090(4) 0.6053(2) 0.0708(14) Uani 1 1 d . . . . .
H32 H 0.620083 0.306227 0.568649 0.085 Uiso 1 1 calc R U . . .
C33 C 0.6082(5) 0.3853(4) 0.6303(2) 0.0686(13) Uani 1 1 d . . . . .
C34 C 0.6153(5) 0.3870(3) 0.6829(2) 0.0694(13) Uani 1 1 d . . . . .
H34 H 0.604879 0.439038 0.700550 0.083 Uiso 1 1 calc R U . . .
C35 C 0.6377(5) 0.3122(3) 0.7106(2) 0.0632(12) Uani 1 1 d . . . . .
H35 H 0.644044 0.314232 0.747356 0.076 Uiso 1 1 calc R U . . .
Br31 Br 0.57443(8) 0.48560(5) 0.59135(3) 0.1034(3) Uani 1 1 d . . . . .
N41 N 0.8331(3) 0.0887(3) 0.69216(14) 0.0551(9) Uani 1 1 d . . . . .
C41 C 0.8350(5) 0.0247(3) 0.65767(18) 0.0588(11) Uani 1 1 d . . . . .
H41 H 0.766028 -0.010985 0.651435 0.071 Uiso 1 1 calc R U . . .
C42 C 0.9312(5) 0.0085(3) 0.6311(2) 0.0667(13) Uani 1 1 d . . . . .
H42 H 0.929935 -0.037969 0.607543 0.080 Uiso 1 1 calc R U . . .
C43 C 1.0311(5) 0.0624(3) 0.6397(2) 0.0672(13) Uani 1 1 d . . . . .
C44 C 1.0309(4) 0.1281(3) 0.6741(2) 0.0622(12) Uani 1 1 d . . . . .
H44 H 1.098274 0.165407 0.680229 0.075 Uiso 1 1 calc R U . . .
C45 C 0.9308(4) 0.1393(3) 0.69963(18) 0.0574(11) Uani 1 1 d . . . . .
H45 H 0.930963 0.184968 0.723687 0.069 Uiso 1 1 calc R U . . .
Br41 Br 1.16804(7) 0.04230(4) 0.60534(3) 0.1028(3) Uani 1 1 d . . . . .
N51 N 0.9790(3) 0.4707(2) 0.58042(13) 0.0500(8) Uani 1 1 d . . . . .
C51 C 1.0047(4) 0.5277(3) 0.61826(17) 0.0538(10) Uani 1 1 d . . . . .
H51 H 1.029980 0.583147 0.609519 0.065 Uiso 1 1 calc R U . . .
C52 C 0.9960(4) 0.5090(3) 0.67021(18) 0.0576(11) Uani 1 1 d . . . . .
H52 H 1.014282 0.550972 0.696402 0.069 Uiso 1 1 calc R U . . .
C53 C 0.9606(4) 0.4290(3) 0.68242(17) 0.0554(10) Uani 1 1 d . . . . .
C54 C 0.9340(5) 0.3696(3) 0.64398(18) 0.0601(11) Uani 1 1 d . . . . .
H54 H 0.909237 0.313561 0.651844 0.072 Uiso 1 1 calc R U . . .
C55 C 0.9443(4) 0.3933(3) 0.59378(17) 0.0571(11) Uani 1 1 d . . . . .
H55 H 0.925620 0.352230 0.567103 0.069 Uiso 1 1 calc R U . . .
Br51 Br 0.94786(5) 0.39899(4) 0.75201(2) 0.07108(17) Uani 1 1 d . . . . .
N61 N 0.8883(3) 0.6161(3) 0.50914(14) 0.0544(9) Uani 1 1 d . . . . .
C61 C 0.7701(4) 0.6091(3) 0.51301(18) 0.0587(11) Uani 1 1 d . . . . .
H61 H 0.734230 0.554137 0.509317 0.070 Uiso 1 1 calc R U . . .
C62 C 0.6980(4) 0.6771(3) 0.52201(19) 0.0627(12) Uani 1 1 d . . . . .
H62 H 0.614772 0.668888 0.525076 0.075 Uiso 1 1 calc R U . . .
C63 C 0.7483(5) 0.7574(3) 0.52653(18) 0.0617(12) Uani 1 1 d . . . . .
C64 C 0.8689(4) 0.7667(3) 0.52188(19) 0.0595(11) Uani 1 1 d . . . . .
H64 H 0.905900 0.821341 0.524247 0.071 Uiso 1 1 calc R U . . .
C65 C 0.9345(4) 0.6951(3) 0.51376(17) 0.0545(10) Uani 1 1 d . . . . .
H65 H 1.018180 0.701938 0.511220 0.065 Uiso 1 1 calc R U . . .
Br61 Br 0.65477(5) 0.85286(4) 0.54134(2) 0.07578(18) Uani 1 1 d . . . . .
N71 N 0.8755(6) 0.1976(4) 0.5588(2) 0.0951(16) Uani 1 1 d . . . . .
C71 C 0.8108(5) 0.1617(4) 0.5303(2) 0.0692(13) Uani 1 1 d . . . . .
C72 C 0.7248(7) 0.1173(5) 0.4938(3) 0.097(2) Uani 1 1 d . . . . .
H72A H 0.644994 0.118960 0.505964 0.146 Uiso 1 1 calc R U . . .
H72B H 0.750240 0.057820 0.490974 0.146 Uiso 1 1 calc R U . . .
H72C H 0.720614 0.144862 0.459807 0.146 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
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
N1 Co1 N2 178.60(16) . . ?
N1 Co1 N11 90.52(16) . . ?
N2 Co1 N11 90.40(15) . . ?
N1 Co1 N31 89.41(16) . . ?
N2 Co1 N31 89.73(16) . . ?
N11 Co1 N31 177.40(14) . . ?
N1 Co1 N41 87.39(15) . . ?
N2 Co1 N41 91.48(14) . . ?
N11 Co1 N41 94.50(14) . . ?
N31 Co1 N41 88.09(14) . . ?
N1 Co1 N21 90.71(15) . . ?
N2 Co1 N21 90.40(14) . . ?
N11 Co1 N21 86.36(14) . . ?
N31 Co1 N21 91.05(14) . . ?
N41 Co1 N21 177.92(14) . . ?
N3 Co2 N3 180.00(19) 3_766 . ?
N3 Co2 N51 89.75(14) 3_766 3_766 ?
N3 Co2 N51 90.25(14) . 3_766 ?
N3 Co2 N51 90.25(14) 3_766 . ?
N3 Co2 N51 89.75(14) . . ?
N51 Co2 N51 180.0 3_766 . ?
N3 Co2 N61 89.64(15) 3_766 . ?
N3 Co2 N61 90.36(15) . . ?
N51 Co2 N61 93.26(13) 3_766 . ?
N51 Co2 N61 86.74(13) . . ?
N3 Co2 N61 90.36(15) 3_766 3_766 ?
N3 Co2 N61 89.64(15) . 3_766 ?
N51 Co2 N61 86.74(13) 3_766 3_766 ?
N51 Co2 N61 93.26(13) . 3_766 ?
N61 Co2 N61 180.00(15) . 3_766 ?
C1 N1 Co1 158.0(4) . . ?
N1 C1 S1 178.0(5) . . ?
C2 N2 Co1 169.2(4) . . ?
N2 C2 S2 179.5(5) . . ?
C3 N3 Co2 176.7(3) . . ?
N3 C3 S3 179.4(5) . . ?
C11 N11 C15 116.2(4) . . ?
C11 N11 Co1 121.1(3) . . ?
C15 N11 Co1 122.6(3) . . ?
N11 C11 C12 124.1(4) . . ?
C13 C12 C11 117.9(4) . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 Br11 120.9(4) . . ?
C14 C13 Br11 119.3(4) . . ?
C15 C14 C13 118.6(5) . . ?
N11 C15 C14 123.4(4) . . ?
C21 N21 C25 117.0(4) . . ?
C21 N21 Co1 124.0(3) . . ?
C25 N21 Co1 118.9(3) . . ?
N21 C21 C22 124.1(5) . . ?
C21 C22 C23 117.6(5) . . ?
C24 C23 C22 119.6(4) . . ?
C24 C23 Br21 120.2(4) . . ?
C22 C23 Br21 120.2(4) . . ?
C25 C24 C23 118.5(5) . . ?
N21 C25 C24 123.0(5) . . ?
C35 N31 C31 117.1(4) . . ?
C35 N31 Co1 120.9(3) . . ?
C31 N31 Co1 122.0(3) . . ?
N31 C31 C32 123.7(5) . . ?
C33 C32 C31 117.6(5) . . ?
C34 C33 C32 119.5(5) . . ?
C34 C33 Br31 120.5(4) . . ?
C32 C33 Br31 120.0(4) . . ?
C33 C34 C35 119.4(5) . . ?
N31 C35 C34 122.7(5) . . ?
C45 N41 C41 117.2(4) . . ?
C45 N41 Co1 118.9(3) . . ?
C41 N41 Co1 123.9(3) . . ?
N41 C41 C42 123.5(5) . . ?
C41 C42 C43 117.8(5) . . ?
C44 C43 C42 119.9(5) . . ?
C44 C43 Br41 120.1(4) . . ?
C42 C43 Br41 120.1(4) . . ?
C43 C44 C45 118.5(5) . . ?
N41 C45 C44 123.1(5) . . ?
C55 N51 C51 117.5(4) . . ?
C55 N51 Co2 120.7(3) . . ?
C51 N51 Co2 121.8(3) . . ?
N51 C51 C52 122.6(4) . . ?
C53 C52 C51 118.3(4) . . ?
C52 C53 C54 119.9(4) . . ?
C52 C53 Br51 120.6(4) . . ?
C54 C53 Br51 119.5(4) . . ?
C53 C54 C55 118.1(4) . . ?
N51 C55 C54 123.7(4) . . ?
C61 N61 C65 116.1(4) . . ?
C61 N61 Co2 120.6(3) . . ?
C65 N61 Co2 123.3(3) . . ?
N61 C61 C62 123.5(5) . . ?
C61 C62 C63 118.9(4) . . ?
C64 C63 C62 118.9(5) . . ?
C64 C63 Br61 120.4(4) . . ?
C62 C63 Br61 120.8(4) . . ?
C65 C64 C63 118.3(5) . . ?
N61 C65 C64 124.3(4) . . ?
N71 C71 C72 178.3(7) . . ?
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
Co1 N1 2.060(4) . ?
Co1 N2 2.064(4) . ?
Co1 N11 2.180(4) . ?
Co1 N31 2.202(4) . ?
Co1 N41 2.229(4) . ?
Co1 N21 2.233(4) . ?
Co2 N3 2.079(4) 3_766 ?
Co2 N3 2.079(4) . ?
Co2 N51 2.179(3) 3_766 ?
Co2 N51 2.179(3) . ?
Co2 N61 2.235(4) . ?
Co2 N61 2.235(4) 3_766 ?
N1 C1 1.157(6) . ?
C1 S1 1.610(5) . ?
N2 C2 1.163(6) . ?
C2 S2 1.620(5) . ?
N3 C3 1.164(5) . ?
C3 S3 1.617(5) . ?
N11 C11 1.336(6) . ?
N11 C15 1.345(6) . ?
C11 C12 1.369(7) . ?
C12 C13 1.363(7) . ?
C13 C14 1.372(7) . ?
C13 Br11 1.889(5) . ?
C14 C15 1.359(7) . ?
N21 C21 1.330(6) . ?
N21 C25 1.342(6) . ?
C21 C22 1.378(6) . ?
C22 C23 1.379(7) . ?
C23 C24 1.376(7) . ?
C23 Br21 1.891(5) . ?
C24 C25 1.376(6) . ?
N31 C35 1.337(6) . ?
N31 C31 1.341(6) . ?
C31 C32 1.384(7) . ?
C32 C33 1.382(8) . ?
C33 C34 1.360(8) . ?
C33 Br31 1.882(5) . ?
C34 C35 1.382(7) . ?
N41 C45 1.344(6) . ?
N41 C41 1.346(6) . ?
C41 C42 1.369(7) . ?
C42 C43 1.394(8) . ?
C43 C44 1.364(7) . ?
C43 Br41 1.888(5) . ?
C44 C45 1.379(6) . ?
N51 C55 1.333(6) . ?
N51 C51 1.333(6) . ?
C51 C52 1.396(6) . ?
C52 C53 1.364(7) . ?
C53 C54 1.372(7) . ?
C53 Br51 1.890(4) . ?
C54 C55 1.374(6) . ?
N61 C61 1.339(6) . ?
N61 C65 1.342(6) . ?
C61 C62 1.373(7) . ?
C62 C63 1.378(7) . ?
C63 C64 1.373(7) . ?
C63 Br61 1.890(5) . ?
C64 C65 1.369(7) . ?
N71 C71 1.120(7) . ?
C71 C72 1.443(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C11 H11 N2 0.95 2.65 3.151(6) 113.2 . yes
C15 H15 N1 0.95 2.69 3.173(7) 112.3 . yes
C21 H21 N2 0.95 2.57 3.157(6) 120.2 . yes
C22 H22 Br61 0.95 3.07 3.963(5) 158.1 2_646 yes
C25 H25 N1 0.95 2.43 3.051(6) 122.6 . yes
C41 H41 N1 0.95 2.56 3.086(6) 114.8 . yes
C44 H44 Br11 0.95 3.13 3.894(5) 139.1 2_756 yes
C45 H45 N2 0.95 2.55 3.131(6) 119.7 . yes
C55 H55 N71 0.95 2.49 3.264(7) 138.6 . yes
C61 H61 N3 0.95 2.51 3.114(6) 121.2 . yes
C61 H61 Br31 0.95 3.13 3.707(5) 120.7 . yes
C62 H62 S3 0.95 2.92 3.861(5) 170.2 3_666 yes
C65 H65 N3 0.95 2.57 3.136(6) 118.3 3_766 yes
