#------------------------------------------------------------------------------
#$Date: 2023-09-20 01:49:12 +0300 (Wed, 20 Sep 2023) $
#$Revision: 286417 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/39/7713973.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_7713973
loop_
_publ_author_name
'Pandey, Dilip'
'Singh, Gopal'
'Mishra, Shivendu'
'Viau, Lydie'
'Knorr, Michael'
'Raghuvanshi, Abhinav'
_publ_section_title
;
 Solvatochromic behaviour of cyclic dithioether-functionalized
 triphenylamine ligands and their mechano-responsive Cu(I) coordination
 polymers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02226A
_journal_year                    2023
_chemical_formula_moiety         'C26 H27 Br Cu N S4'
_chemical_formula_sum            'C26 H27 Br Cu N S4'
_chemical_formula_weight         625.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-14 deposited with the CCDC.	2023-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.071(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1179(4)
_cell_length_b                   9.9871(4)
_cell_length_c                   26.3324(8)
_cell_measurement_reflns_used    8530
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5570
_cell_measurement_theta_min      3.7050
_cell_volume                     2640.61(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  86.00   1.00   32.00    --   18.01  59.00 174.00   88
  2  ω    -30.00  -5.00   1.00   32.00    --   18.01 -59.00  34.00   25
  3  ω    -18.00  13.00   1.00   32.00    --  -19.26  59.00 174.00   31
  4  ω     20.00  49.00   1.00   32.00    --  -19.26  59.00 174.00   29
  5  ω     43.00  69.00   1.00   32.00    --   18.01  77.00 150.00   26
  6  ω    -20.00  60.00   1.00   32.00    --   18.01 -99.00 -90.00   80
  7  ω    -51.00  42.00   1.00   32.00    --   18.01 -77.00  60.00   93
  8  ω      7.00  51.00   1.00   32.00    --   18.01  77.00 120.00   44
  9  ω    -87.00   0.00   1.00   32.00    --  -19.26 -57.00-150.00   87
 10  ω    -44.00  52.00   1.00   32.00    --  -19.26  37.00  90.00   96
 11  ω    -89.00  -7.00   1.00   32.00    --  -19.26 -77.00 -60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.045
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4620
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0601P)²+1.2456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3325
_reflns_number_total             4620
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02226a2.cif
_cod_data_source_block           red1
_cod_database_code               7713973
_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.
;
_shelx_estimated_absorpt_t_max   0.604
_shelx_estimated_absorpt_t_min   0.464
_olex2_refinement_description
;
1. Restrained distances
 C19-S1B
 1.7 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(S3A) = Uanis(S3B)
3. Others
 Sof(H22C)=Sof(H22D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=FVAR(1)
 Fixed Sof: Br1A(0.5) S1A(0.9) S3A(0.5) S4A(0.5) C23A(0.5) H23A(0.5) C24A(0.5)
 H24A(0.5) H24B(0.5) C25A(0.5) H25A(0.5) H25B(0.5) C26A(0.5) H26A(0.5)
 H26B(0.5) Br1B(0.5) S1B(0.1) S3B(0.5) S4B(0.5) C23B(0.5) H23B(0.5) C24B(0.5)
 H24C(0.5) H24D(0.5) C25B(0.5) H25C(0.5) H25D(0.5) C26B(0.5) H26C(0.5) H26D(0.5)
4.a Ternary CH refined with riding coordinates:
 C19(H19), C23A(H23A), C23B(H23B)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C22(H22C,H22D), C24A(H24A,
 H24B), C25A(H25A,H25B), C26A(H26A,H26B), C24B(H24C,H24D), C25B(H25C,H25D),
 C26B(H26C,H26D)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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
Br1A Br 0.42778(10) 0.37047(10) 0.54852(3) 0.0642(3) Uani 0.5 1 d . . P C 2
Br1B Br 0.34643(9) 0.45717(11) 0.53852(3) 0.0669(3) Uani 0.5 1 d . . P C 1
Cu1 Cu 0.60640(6) 0.49978(7) 0.54279(2) 0.0851(3) Uani 1 1 d . . . . .
S1A S 0.66868(12) 0.68112(13) 0.59280(4) 0.0606(3) Uani 0.9 1 d . . P C 1
S2 S 0.76589(11) 0.76235(13) 0.70131(4) 0.0711(3) Uani 1 1 d . . . . .
S3A S -0.098(7) 0.102(7) 0.533(3) 0.0859(5) Uani 0.5 1 d . . P D 1
S4A S -0.3355(2) 0.2691(2) 0.56359(7) 0.0577(5) Uani 0.5 1 d . . P D 1
N1 N 0.1837(3) 0.4846(3) 0.71605(12) 0.0567(8) Uani 1 1 d . . . . .
C1 C 0.3117(4) 0.5233(4) 0.70297(13) 0.0501(9) Uani 1 1 d . . . . .
C2 C 0.3389(4) 0.6561(4) 0.69306(14) 0.0595(11) Uani 1 1 d . . . . .
H2 H 0.275148 0.721811 0.695980 0.071 Uiso 1 1 calc R U . . .
C3 C 0.4624(4) 0.6901(4) 0.67871(14) 0.0603(11) Uani 1 1 d . . . . .
H3 H 0.480110 0.778932 0.671460 0.072 Uiso 1 1 calc R U . . .
C4 C 0.5594(4) 0.5937(4) 0.67502(13) 0.0513(10) Uani 1 1 d . . . . .
C5 C 0.5306(4) 0.4635(4) 0.68526(15) 0.0586(10) Uani 1 1 d . . . . .
H5 H 0.594536 0.397651 0.682902 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4089(4) 0.4284(4) 0.69893(14) 0.0559(10) Uani 1 1 d . . . . .
H6 H 0.391571 0.339058 0.705597 0.067 Uiso 1 1 calc R U . . .
C7 C 0.0954(4) 0.4243(4) 0.67689(14) 0.0528(10) Uani 1 1 d . . . . .
C8 C 0.1118(4) 0.4478(5) 0.62643(15) 0.0638(11) Uani 1 1 d . . . . .
H8 H 0.180809 0.502793 0.618773 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0271(4) 0.3908(5) 0.58696(15) 0.0682(12) Uani 1 1 d . . . . .
H9 H 0.040872 0.407497 0.553264 0.082 Uiso 1 1 calc R U . . .
C10 C -0.0764(4) 0.3107(4) 0.59659(15) 0.0577(10) Uani 1 1 d . . . . .
C11 C -0.0909(4) 0.2841(4) 0.64689(15) 0.0630(11) Uani 1 1 d . . . . .
H11 H -0.159743 0.228427 0.654245 0.076 Uiso 1 1 calc R U . . .
C12 C -0.0057(4) 0.3381(4) 0.68679(15) 0.0607(11) Uani 1 1 d . . . . .
H12 H -0.016369 0.316475 0.720401 0.073 Uiso 1 1 calc R U . . .
C13 C 0.1502(4) 0.5247(4) 0.76418(14) 0.0511(9) Uani 1 1 d . . . . .
C14 C 0.0208(5) 0.5428(4) 0.77392(16) 0.0618(11) Uani 1 1 d . . . . .
H14 H -0.049228 0.527117 0.748285 0.074 Uiso 1 1 calc R U . . .
C15 C -0.0052(6) 0.5845(5) 0.8222(2) 0.0812(15) Uani 1 1 d . . . . .
H15 H -0.092803 0.595529 0.828678 0.097 Uiso 1 1 calc R U . . .
C16 C 0.0965(7) 0.6094(5) 0.85996(19) 0.0882(16) Uani 1 1 d . . . . .
H16 H 0.078309 0.636859 0.892133 0.106 Uiso 1 1 calc R U . . .
C17 C 0.2239(6) 0.5938(5) 0.85040(17) 0.0823(15) Uani 1 1 d . . . . .
H17 H 0.293266 0.613554 0.875836 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2518(5) 0.5494(4) 0.80383(14) 0.0632(11) Uani 1 1 d . . . . .
H18 H 0.339958 0.535461 0.798485 0.076 Uiso 1 1 calc R U . . .
C19 C 0.6920(4) 0.6309(4) 0.65978(14) 0.0596(11) Uani 1 1 d D . . . .
H19 H 0.750272 0.552247 0.663515 0.071 Uiso 1 1 calc R U . A 1
C20 C 0.9206(5) 0.7845(6) 0.6742(2) 0.1008(18) Uani 1 1 d . . . . .
H20A H 0.972785 0.852696 0.693811 0.121 Uiso 1 1 calc R U . . .
H20B H 0.970531 0.701479 0.678209 0.121 Uiso 1 1 calc R U . . .
C21 C 0.9059(6) 0.8225(7) 0.6205(2) 0.1056(19) Uani 1 1 d . . . . .
H21A H 0.993271 0.842915 0.610907 0.127 Uiso 1 1 calc R U . . .
H21B H 0.852950 0.903633 0.616172 0.127 Uiso 1 1 calc R U . . .
C22 C 0.8408(5) 0.7158(6) 0.58414(18) 0.0841(14) Uani 1 1 d . . . . .
H22A H 0.891784 0.633563 0.589257 0.101 Uiso 0.79(7) 1 calc R U P B 1
H22B H 0.844247 0.744769 0.549174 0.101 Uiso 0.79(7) 1 calc R U P B 1
H22C H 0.910551 0.668971 0.569144 0.101 Uiso 0.21(7) 1 calc R U P B 2
H22D H 0.785533 0.760517 0.556536 0.101 Uiso 0.21(7) 1 calc R U P B 2
C23A C -0.159(2) 0.266(3) 0.5532(11) 0.049(5) Uani 0.5 1 d . . P D 1
H23A H -0.148483 0.329681 0.525643 0.058 Uiso 0.5 1 calc R U P D 1
C24A C -0.4207(9) 0.1871(10) 0.5074(3) 0.069(2) Uani 0.5 1 d . . P D 1
H24A H -0.514906 0.181553 0.510928 0.082 Uiso 0.5 1 calc R U P D 1
H24B H -0.411356 0.241655 0.477617 0.082 Uiso 0.5 1 calc R U P D 1
C25A C -0.3692(12) 0.0480(11) 0.4987(4) 0.093(3) Uani 0.5 1 d . . P D 1
H25A H -0.367721 -0.002278 0.530282 0.112 Uiso 0.5 1 calc R U P D 1
H25B H -0.431805 0.003959 0.473182 0.112 Uiso 0.5 1 calc R U P D 1
C26A C -0.242(3) 0.041(4) 0.4826(11) 0.072(6) Uani 0.5 1 d . . P D 1
H26A H -0.241759 0.094757 0.451909 0.087 Uiso 0.5 1 calc R U P D 1
H26B H -0.224402 -0.050798 0.473715 0.087 Uiso 0.5 1 calc R U P D 1
S1B S 0.7376(11) 0.5901(11) 0.6123(3) 0.057(3) Uani 0.1 1 d D . P C 2
S3B S -0.098(7) 0.102(7) 0.533(3) 0.0859(5) Uani 0.5 1 d . . P D 2
S4B S -0.22157(19) 0.3681(2) 0.50903(7) 0.0513(5) Uani 0.5 1 d . . P D 2
C23B C -0.182(3) 0.239(3) 0.5529(12) 0.065(8) Uani 0.5 1 d . . P D 2
H23B H -0.261951 0.210703 0.567636 0.078 Uiso 0.5 1 calc R U P D 2
C24B C -0.3296(8) 0.2680(10) 0.4630(3) 0.065(2) Uani 0.5 1 d . . P D 2
H24C H -0.405094 0.237026 0.479148 0.079 Uiso 0.5 1 calc R U P D 2
H24D H -0.363537 0.324595 0.434389 0.079 Uiso 0.5 1 calc R U P D 2
C25B C -0.2627(10) 0.1507(10) 0.4432(4) 0.080(3) Uani 0.5 1 d . . P D 2
H25C H -0.190368 0.181870 0.425224 0.096 Uiso 0.5 1 calc R U P D 2
H25D H -0.325789 0.103968 0.418673 0.096 Uiso 0.5 1 calc R U P D 2
C26B C -0.208(4) 0.054(4) 0.4841(13) 0.094(10) Uani 0.5 1 d . . P D 2
H26C H -0.167707 -0.018608 0.467219 0.113 Uiso 0.5 1 calc R U P D 2
H26D H -0.283695 0.016912 0.498566 0.113 Uiso 0.5 1 calc R U P D 2
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'
S S 0.1246 0.1234 '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
Cu1 Br1A Cu1 71.41(3) . 3_666 ?
Cu1 Br1B Cu1 71.94(3) 3_666 . ?
Br1A Cu1 S1B 124.1(3) . . ?
Br1A Cu1 S4B 109.38(6) . 1_655 ?
Br1B Cu1 Br1A 91.23(3) . 3_666 ?
Br1B Cu1 Br1A 26.04(3) 3_666 3_666 ?
Br1B Cu1 Br1B 108.06(3) 3_666 . ?
Br1B Cu1 Cu1 48.26(3) . 3_666 ?
Br1B Cu1 Cu1 59.80(3) 3_666 3_666 ?
Br1B Cu1 S4A 108.48(6) 3_666 1_655 ?
Br1B Cu1 S4B 61.30(5) 3_666 1_655 ?
S1A Cu1 Br1A 97.37(4) . 3_666 ?
S1A Cu1 Br1B 110.71(4) . . ?
S1A Cu1 Br1B 108.41(5) . 3_666 ?
S1A Cu1 Cu1 124.71(5) . 3_666 ?
S1A Cu1 S4A 125.59(6) . 1_655 ?
S1A Cu1 S4B 118.71(6) . 1_655 ?
S4A Cu1 Br1A 130.89(5) 1_655 3_666 ?
S4A Cu1 Br1B 93.93(6) 1_655 . ?
S4A Cu1 Cu1 108.13(5) 1_655 3_666 ?
S4A Cu1 S4B 53.47(7) 1_655 1_655 ?
S1B Cu1 S4B 97.7(2) . 1_655 ?
C19 S1A Cu1 109.53(14) . . ?
C22 S1A Cu1 106.23(18) . . ?
C22 S1A C19 99.3(2) . . ?
C19 S2 C20 99.4(2) . . ?
C23A S3A C26A 103(3) . . ?
C23A S4A Cu1 101.3(9) . 1_455 ?
C24A S4A Cu1 99.6(3) . 1_455 ?
C24A S4A C23A 104.1(9) . . ?
C7 N1 C1 116.6(3) . . ?
C13 N1 C1 117.6(3) . . ?
C13 N1 C7 125.2(3) . . ?
C2 C1 N1 120.6(4) . . ?
C6 C1 N1 120.5(4) . . ?
C6 C1 C2 118.9(4) . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C19 120.9(4) . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C19 120.7(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C8 C7 N1 119.4(4) . . ?
C8 C7 C12 117.7(3) . . ?
C12 C7 N1 122.8(3) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 117.8(3) . . ?
C9 C10 C23A 115.3(14) . . ?
C9 C10 C23B 125.1(12) . . ?
C11 C10 C23A 126.9(14) . . ?
C11 C10 C23B 117.1(13) . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.7(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 123.0(4) . . ?
C14 C13 C18 117.9(4) . . ?
C18 C13 N1 119.1(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C13 C18 H18 119.5 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18 119.5 . . ?
S1A C19 H19 108.8 . . ?
S2 C19 S1A 112.4(2) . . ?
S2 C19 H19 108.8 . . ?
C4 C19 S1A 108.4(3) . . ?
C4 C19 S2 109.6(3) . . ?
C4 C19 H19 108.8 . . ?
S1B C19 S2 125.2(5) . . ?
S1B C19 C4 123.7(5) . . ?
S2 C20 H20A 108.5 . . ?
S2 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C21 C20 S2 115.1(4) . . ?
C21 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C20 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C20 C21 C22 114.3(5) . . ?
H21A C21 H21B 107.6 . . ?
C22 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
S1A C22 H22A 108.8 . . ?
S1A C22 H22B 108.8 . . ?
C21 C22 S1A 113.6(4) . . ?
C21 C22 H22A 108.8 . . ?
C21 C22 H22B 108.8 . . ?
C21 C22 H22C 108.2 . . ?
C21 C22 H22D 108.2 . . ?
C21 C22 S1B 116.4(4) . . ?
H22A C22 H22B 107.7 . . ?
H22C C22 H22D 107.3 . . ?
S1B C22 H22C 108.2 . . ?
S1B C22 H22D 108.2 . . ?
S3A C23A H23A 106.9 . . ?
S4A C23A S3A 115(3) . . ?
S4A C23A H23A 106.9 . . ?
C10 C23A S3A 110(2) . . ?
C10 C23A S4A 111.2(16) . . ?
C10 C23A H23A 106.9 . . ?
S4A C24A H24A 108.8 . . ?
S4A C24A H24B 108.8 . . ?
H24A C24A H24B 107.7 . . ?
C25A C24A S4A 113.7(6) . . ?
C25A C24A H24A 108.8 . . ?
C25A C24A H24B 108.8 . . ?
C24A C25A H25A 108.3 . . ?
C24A C25A H25B 108.3 . . ?
H25A C25A H25B 107.4 . . ?
C26A C25A C24A 115.8(15) . . ?
C26A C25A H25A 108.3 . . ?
C26A C25A H25B 108.3 . . ?
S3A C26A H26A 108.6 . . ?
S3A C26A H26B 108.6 . . ?
C25A C26A S3A 115(3) . . ?
C25A C26A H26A 108.6 . . ?
C25A C26A H26B 108.6 . . ?
H26A C26A H26B 107.5 . . ?
C19 S1B Cu1 125.7(6) . . ?
C19 S1B C22 114.4(7) . . ?
C22 S1B Cu1 104.2(4) . . ?
C26B S3B C23B 99(4) . . ?
C23B S4B C24B 96.0(10) . . ?
C10 C23B S3B 105(3) . . ?
C10 C23B S4B 102.8(17) . . ?
C10 C23B H23B 110.3 . . ?
S3B C23B S4B 118(3) . . ?
S3B C23B H23B 110.3 . . ?
S4B C23B H23B 110.3 . . ?
S4B C24B H24C 108.8 . . ?
S4B C24B H24D 108.8 . . ?
H24C C24B H24D 107.7 . . ?
C25B C24B S4B 113.9(6) . . ?
C25B C24B H24C 108.8 . . ?
C25B C24B H24D 108.8 . . ?
C24B C25B H25C 108.9 . . ?
C24B C25B H25D 108.9 . . ?
C24B C25B C26B 113.5(15) . . ?
H25C C25B H25D 107.7 . . ?
C26B C25B H25C 108.9 . . ?
C26B C25B H25D 108.9 . . ?
S3B C26B H26C 106.9 . . ?
S3B C26B H26D 106.9 . . ?
C25B C26B S3B 122(3) . . ?
C25B C26B H26C 106.9 . . ?
C25B C26B H26D 106.9 . . ?
H26C C26B H26D 106.7 . . ?
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
Cu1 Br1A 2.2414(12) . ?
Cu1 Br1A 2.7158(10) 3_666 ?
Cu1 Br1B 2.6532(11) . ?
Cu1 Br1B 2.2908(10) 3_666 ?
Cu1 Cu1 2.9188(10) 3_666 ?
Cu1 S1A 2.2819(13) . ?
Cu1 S4A 2.424(2) 1_655 ?
Cu1 S1B 2.308(10) . ?
Cu1 S4B 2.435(2) 1_655 ?
S2 C19 1.810(4) . ?
S2 C20 1.812(5) . ?
S3A C23A 1.85(7) . ?
S3A C26A 1.93(7) . ?
S4A C23A 1.84(2) . ?
S4A C24A 1.812(8) . ?
N1 C1 1.433(5) . ?
N1 C7 1.413(5) . ?
N1 C13 1.410(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.379(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 C5 1.367(6) . ?
C4 C19 1.494(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.370(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(5) . ?
C7 C12 1.387(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.366(6) . ?
C10 C11 1.376(6) . ?
C10 C23A 1.40(3) . ?
C10 C23B 1.64(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(6) . ?
C13 C18 1.394(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.393(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.363(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.353(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(6) . ?
C18 H18 0.9300 . ?
C19 S1A 1.821(4) . ?
C19 H19 0.9800 . ?
C19 S1B 1.443(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.456(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.527(7) . ?
C22 S1A 1.817(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C22 H22D 0.9700 . ?
C22 S1B 1.846(12) . ?
C23A H23A 0.9800 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24A C25A 1.512(14) . ?
C25A H25A 0.9700 . ?
C25A H25B 0.9700 . ?
C25A C26A 1.41(3) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
S3B C23B 1.73(8) . ?
S3B C26B 1.66(7) . ?
S4B C23B 1.74(3) . ?
S4B C24B 1.827(8) . ?
C23B H23B 0.9800 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C24B C25B 1.479(12) . ?
C25B H25C 0.9700 . ?
C25B H25D 0.9700 . ?
C25B C26B 1.50(4) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S4A C23A S3A -150(3) 1_455 . . . ?
Cu1 S4A C23A C10 84.5(17) 1_455 . . . ?
Cu1 S4A C24A C25A 160.4(7) 1_455 . . . ?
Cu1 S4B C23B C10 -82.8(14) 1_455 . . . ?
Cu1 S4B C23B S3B 163(3) 1_455 . . . ?
Cu1 S4B C24B C25B -165.8(7) 1_455 . . . ?
S2 C19 S1A Cu1 171.14(17) . . . . ?
S2 C19 S1A C22 60.1(3) . . . . ?
S2 C19 S1B Cu1 -151.0(4) . . . . ?
S2 C19 S1B C22 -19.9(9) . . . . ?
S2 C20 C21 C22 -65.6(7) . . . . ?
S4A C24A C25A C26A -70.9(16) . . . . ?
N1 C1 C2 C3 -177.8(3) . . . . ?
N1 C1 C6 C5 178.4(3) . . . . ?
N1 C7 C8 C9 -179.8(4) . . . . ?
N1 C7 C12 C11 178.7(4) . . . . ?
N1 C13 C14 C15 -179.0(4) . . . . ?
N1 C13 C18 C17 177.3(4) . . . . ?
C1 N1 C7 C8 -23.2(5) . . . . ?
C1 N1 C7 C12 154.7(4) . . . . ?
C1 N1 C13 C14 153.5(4) . . . . ?
C1 N1 C13 C18 -25.5(5) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C3 C4 C19 -179.8(3) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C3 C4 C19 S1A -68.9(4) . . . . ?
C3 C4 C19 S2 54.1(4) . . . . ?
C3 C4 C19 S1B -112.8(6) . . . . ?
C4 C5 C6 C1 -0.2(6) . . . . ?
C4 C19 S1A Cu1 -67.6(3) . . . . ?
C4 C19 S1A C22 -178.6(3) . . . . ?
C4 C19 S1B Cu1 13.8(10) . . . . ?
C4 C19 S1B C22 144.8(5) . . . . ?
C5 C4 C19 S1A 110.6(3) . . . . ?
C5 C4 C19 S2 -126.5(3) . . . . ?
C5 C4 C19 S1B 66.7(7) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 N1 C1 C2 102.3(4) . . . . ?
C7 N1 C1 C6 -76.2(5) . . . . ?
C7 N1 C13 C14 -17.9(6) . . . . ?
C7 N1 C13 C18 163.1(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C8 C7 C12 C11 -3.4(6) . . . . ?
C8 C9 C10 C11 -2.4(7) . . . . ?
C8 C9 C10 C23A 176.6(10) . . . . ?
C8 C9 C10 C23B 179.7(13) . . . . ?
C9 C10 C11 C12 1.2(6) . . . . ?
C9 C10 C23A S3A 92(3) . . . . ?
C9 C10 C23A S4A -139.7(12) . . . . ?
C9 C10 C23B S3B 79(3) . . . . ?
C9 C10 C23B S4B -44.9(18) . . . . ?
C10 C11 C12 C7 1.8(6) . . . . ?
C11 C10 C23A S3A -89(3) . . . . ?
C11 C10 C23A S4A 39(2) . . . . ?
C11 C10 C23B S3B -99(3) . . . . ?
C11 C10 C23B S4B 137.2(10) . . . . ?
C12 C7 C8 C9 2.2(6) . . . . ?
C13 N1 C1 C2 -69.8(5) . . . . ?
C13 N1 C1 C6 111.7(4) . . . . ?
C13 N1 C7 C8 148.3(4) . . . . ?
C13 N1 C7 C12 -33.8(6) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C13 C18 C17 -1.8(6) . . . . ?
C14 C15 C16 C17 0.3(8) . . . . ?
C15 C16 C17 C18 -2.1(8) . . . . ?
C16 C17 C18 C13 2.9(7) . . . . ?
C18 C13 C14 C15 0.0(6) . . . . ?
C19 S2 C20 C21 59.5(5) . . . . ?
C19 C4 C5 C6 -179.6(3) . . . . ?
C20 S2 C19 S1A -59.6(3) . . . . ?
C20 S2 C19 C4 179.8(3) . . . . ?
C20 S2 C19 S1B -13.6(6) . . . . ?
C20 C21 C22 S1A 65.1(6) . . . . ?
C20 C21 C22 S1B 22.1(8) . . . . ?
C21 C22 S1A Cu1 -172.0(4) . . . . ?
C21 C22 S1A C19 -58.4(4) . . . . ?
C21 C22 S1B Cu1 161.3(4) . . . . ?
C21 C22 S1B C19 20.4(9) . . . . ?
C23A S4A C24A C25A 56.1(12) . . . . ?
C23A C10 C11 C12 -177.7(11) . . . . ?
C24A S4A C23A S3A -47(3) . . . . ?
C24A S4A C23A C10 -172.4(15) . . . . ?
C24A C25A C26A S3A 66(3) . . . . ?
C26A S3A C23A S4A 42(4) . . . . ?
C26A S3A C23A C10 169(3) . . . . ?
S4B C24B C25B C26B 59.6(17) . . . . ?
C23B C10 C11 C12 179.3(12) . . . . ?
C23B S3B C26B C25B 51(5) . . . . ?
C23B S4B C24B C25B -58.8(13) . . . . ?
C24B S4B C23B C10 176.9(12) . . . . ?
C24B S4B C23B S3B 62(3) . . . . ?
C24B C25B C26B S3B -58(4) . . . . ?
C26B S3B C23B C10 -172(3) . . . . ?
C26B S3B C23B S4B -59(4) . . . . ?
