#------------------------------------------------------------------------------
#$Date: 2023-05-06 01:56:39 +0300 (Sat, 06 May 2023) $
#$Revision: 283539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/29/7712959.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_7712959
loop_
_publ_author_name
'Penki, Venkata Sai Sashankh'
'Chang, Yu-Lun'
'Chen, Hsing-Yin'
'Chu, Yu-Ting'
'Kuo, Yu-Ting'
'Dorairaj, Dorothy Priyanka Priyanka'
'Sudewi, Sri'
'Ding, Shangwu'
'Hsu, Sodio C. N.'
_publ_section_title
;
 Denticity Governs on the Formation of β-Thioketiminato Tri-Copper(I) and
 Mono-Copper(I) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00474K
_journal_year                    2023
_chemical_formula_moiety         'C22 H26 Cu N3 S'
_chemical_formula_sum            'C22 H26 Cu N3 S'
_chemical_formula_weight         428.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-05-02 deposited with the CCDC.	2023-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                99.445(2)
_cell_angle_beta                 100.502(3)
_cell_angle_gamma                105.746(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4434(3)
_cell_length_b                   13.9072(4)
_cell_length_c                   19.3518(6)
_cell_measurement_reflns_used    22426
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      1.7170
_cell_volume                     2094.98(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -80.00  41.00   0.50    6.33    --    9.30 -38.00 -90.00  242
  2  ω    -18.00  99.00   0.50    6.33    --    9.30  82.00 -60.00  234
  3  ω    -20.00  99.00   0.50    6.33    --    9.30  57.00  90.00  238
  4  ω    -18.00  99.00   0.50    6.33    --    9.30  82.00 120.00  234
  5  ω    -80.00  37.00   0.50    6.33    --    9.30 -82.00-120.00  234
  6  ω    -80.00  37.00   0.50    6.33    --    9.30 -82.00-150.00  234
  7  ω    -80.00  39.00   0.50    6.33    --    9.30 -57.00 150.00  238
  8  ω    -16.00  99.00   0.50    6.33    --    9.30  77.00  30.00  230
  9  ω    -18.00  94.00   0.50    6.33    --    9.30  82.00-180.00  224
 10  ω    -11.00  14.00   0.50    6.33    --    9.30  82.00  90.00   50
 11  ω     24.00  71.00   0.50    6.33    --    9.30  82.00  90.00   94
 12  ω     -8.00  51.00   0.50    6.33    --    9.30  82.00   0.00  118
 13  ω    -19.00   8.00   0.50    6.33    --   -9.50 -82.00  90.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43908
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.103
_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.735
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0378
_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)+(0.0571P)²+0.4097P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6188
_reflns_number_total             7357
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           L4CuCNR
_cod_original_cell_volume        2094.97(12)
_cod_database_code               7712959
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6a,H6b), C7(H7a,H7b), C28(H28a,H28b), C29(H29a,H29b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C16(H16), C18(H18), C25(H25),
 C31(H31), C32(H32), C33(H33), C34(H34), C38(H38), C40(H40)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C5(H5a,H5b,H5c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c),
 C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C27(H27a,H27b,H27c), C42(H42a,H42b,
 H42c), C43(H43a,H43b,H43c), C44(H44a,H44b,H44c)
;
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47745(4) 0.40303(2) 0.80171(2) 0.02715(11) Uani 1 1 d . . . . .
S1 S 0.52047(8) 0.27344(5) 0.85237(3) 0.03324(17) Uani 1 1 d . . . . .
N1 N 0.5705(2) 0.52073(14) 0.89155(10) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.2297(2) 0.40953(15) 0.79915(10) 0.0287(5) Uani 1 1 d . . . . .
N3 N 0.5428(3) 0.40368(14) 0.65302(11) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.7427(3) 0.6157(2) 1.01231(13) 0.0386(6) Uani 1 1 d . . . . .
H1A H 0.788097 0.676516 0.993928 0.058 Uiso 1 1 calc R U . . .
H1B H 0.833008 0.607166 1.048161 0.058 Uiso 1 1 calc R U . . .
H1C H 0.650931 0.624293 1.034817 0.058 Uiso 1 1 calc R U . . .
C2 C 0.6748(3) 0.52170(18) 0.95045(12) 0.0296(6) Uani 1 1 d . . . . .
C3 C 0.7319(3) 0.43613(19) 0.96381(13) 0.0321(6) Uani 1 1 d . . . . .
H3 H 0.828233 0.453994 1.002999 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6739(3) 0.3349(2) 0.93095(13) 0.0334(6) Uani 1 1 d . . . . .
C5 C 0.7511(4) 0.2633(2) 0.96591(17) 0.0575(9) Uani 1 1 d . . . . .
H5A H 0.662627 0.211934 0.978385 0.086 Uiso 1 1 calc R U . . .
H5B H 0.837931 0.302766 1.009762 0.086 Uiso 1 1 calc R U . . .
H5C H 0.802979 0.228932 0.932230 0.086 Uiso 1 1 calc R U . . .
C6 C 0.5081(3) 0.60944(18) 0.89051(13) 0.0316(6) Uani 1 1 d . . . . .
H6A H 0.603774 0.670895 0.893268 0.038 Uiso 1 1 calc R U . . .
H6B H 0.461835 0.622441 0.933346 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3706(3) 0.59212(19) 0.82227(13) 0.0337(6) Uani 1 1 d . . . . .
H7A H 0.337995 0.655347 0.822284 0.040 Uiso 1 1 calc R U . . .
H7B H 0.417470 0.579081 0.779620 0.040 Uiso 1 1 calc R U . . .
C8 C 0.2159(3) 0.50450(19) 0.81565(12) 0.0293(6) Uani 1 1 d . . . . .
C9 C 0.0672(3) 0.5192(2) 0.82813(13) 0.0350(6) Uani 1 1 d . . . . .
H9 H 0.060453 0.586747 0.840489 0.042 Uiso 1 1 calc R U . . .
C10 C -0.0709(3) 0.4362(2) 0.82267(13) 0.0403(7) Uani 1 1 d . . . . .
H10 H -0.173802 0.445768 0.830725 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0579(3) 0.3389(2) 0.80534(13) 0.0375(6) Uani 1 1 d . . . . .
H11 H -0.151205 0.280061 0.801288 0.045 Uiso 1 1 calc R U . . .
C12 C 0.0939(3) 0.3294(2) 0.79409(12) 0.0336(6) Uani 1 1 d . . . . .
H12 H 0.102945 0.262358 0.782083 0.040 Uiso 1 1 calc R U . . .
C13 C 0.5232(3) 0.40837(17) 0.71135(14) 0.0285(6) Uani 1 1 d . . . . .
C14 C 0.5617(3) 0.39596(16) 0.58184(12) 0.0249(5) Uani 1 1 d . . . . .
C15 C 0.7232(3) 0.41675(16) 0.56984(12) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.7373(3) 0.40676(16) 0.49882(12) 0.0270(5) Uani 1 1 d . . . . .
H16 H 0.846421 0.419098 0.489052 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5958(3) 0.37917(17) 0.44180(12) 0.0283(6) Uani 1 1 d . . . . .
C18 C 0.4373(3) 0.36029(17) 0.45623(13) 0.0293(6) Uani 1 1 d . . . . .
H18 H 0.340630 0.342112 0.417148 0.035 Uiso 1 1 calc R U . . .
C19 C 0.4144(3) 0.36700(16) 0.52630(13) 0.0261(5) Uani 1 1 d . . . . .
C20 C 0.8777(3) 0.45037(19) 0.63183(13) 0.0333(6) Uani 1 1 d . . . . .
H20A H 0.890936 0.519194 0.658998 0.050 Uiso 1 1 calc R U . . .
H20B H 0.978317 0.451503 0.613095 0.050 Uiso 1 1 calc R U . . .
H20C H 0.864258 0.402251 0.663690 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6143(4) 0.3711(2) 0.36496(13) 0.0391(7) Uani 1 1 d . . . . .
H21A H 0.590238 0.428980 0.347193 0.059 Uiso 1 1 calc R U . . .
H21B H 0.534378 0.306672 0.334460 0.059 Uiso 1 1 calc R U . . .
H21C H 0.730286 0.372584 0.363442 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2417(3) 0.34425(19) 0.54065(14) 0.0362(6) Uani 1 1 d . . . . .
H22A H 0.228888 0.294896 0.571620 0.054 Uiso 1 1 calc R U . . .
H22B H 0.156095 0.315199 0.494896 0.054 Uiso 1 1 calc R U . . .
H22C H 0.226792 0.407717 0.564844 0.054 Uiso 1 1 calc R U . . .
Cu2 Cu 0.77829(4) 0.15801(2) 0.31565(2) 0.03229(11) Uani 1 1 d . . . . .
S2 S 1.02535(9) 0.25262(5) 0.31062(4) 0.03849(18) Uani 1 1 d . . . . .
N4 N 0.6587(3) 0.09707(15) 0.21495(11) 0.0327(5) Uani 1 1 d . . . . .
N5 N 0.1449(3) -0.02089(18) 0.09019(12) 0.0452(6) Uani 1 1 d . . . . .
N6 N 0.6217(3) 0.13523(15) 0.44123(12) 0.0341(5) Uani 1 1 d . . . . .
C23 C 0.6174(4) 0.0608(2) 0.08269(15) 0.0544(8) Uani 1 1 d . . . . .
H23A H 0.588747 -0.013554 0.077569 0.082 Uiso 1 1 calc R U . . .
H23B H 0.684782 0.081706 0.048383 0.082 Uiso 1 1 calc R U . . .
H23C H 0.512979 0.079548 0.072862 0.082 Uiso 1 1 calc R U . . .
C24 C 0.7188(3) 0.11467(19) 0.15889(14) 0.0359(6) Uani 1 1 d . . . . .
C25 C 0.8827(3) 0.1847(2) 0.16335(14) 0.0379(6) Uani 1 1 d . . . . .
H25 H 0.904037 0.191794 0.117620 0.046 Uiso 1 1 calc R U . . .
C26 C 1.0136(3) 0.24283(19) 0.21988(14) 0.0353(6) Uani 1 1 d . . . . .
C27 C 1.1717(4) 0.3056(2) 0.20349(17) 0.0470(7) Uani 1 1 d . . . . .
H27A H 1.202093 0.376830 0.230162 0.071 Uiso 1 1 calc R U . . .
H27B H 1.151679 0.302966 0.151618 0.071 Uiso 1 1 calc R U . . .
H27C H 1.264423 0.277806 0.217993 0.071 Uiso 1 1 calc R U . . .
C28 C 0.4839(3) 0.02765(19) 0.20155(15) 0.0390(6) Uani 1 1 d . . . . .
H28A H 0.473437 -0.007238 0.241924 0.047 Uiso 1 1 calc R U . . .
H28B H 0.458731 -0.025464 0.156738 0.047 Uiso 1 1 calc R U . . .
C29 C 0.3570(3) 0.08713(19) 0.19435(15) 0.0404(7) Uani 1 1 d . . . . .
H29A H 0.362200 0.126629 0.242626 0.049 Uiso 1 1 calc R U . . .
H29B H 0.388140 0.136514 0.163872 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1785(3) 0.01701(18) 0.16137(14) 0.0348(6) Uani 1 1 d . . . . .
C31 C 0.0599(4) -0.0066(2) 0.20124(15) 0.0419(7) Uani 1 1 d . . . . .
H31 H 0.087713 0.022476 0.251560 0.050 Uiso 1 1 calc R U . . .
C32 C -0.1008(4) -0.0733(2) 0.16710(17) 0.0448(7) Uani 1 1 d . . . . .
H32 H -0.184560 -0.090717 0.193634 0.054 Uiso 1 1 calc R U . . .
C33 C -0.1362(4) -0.1133(2) 0.09489(16) 0.0435(7) Uani 1 1 d . . . . .
H33 H -0.244684 -0.159712 0.070218 0.052 Uiso 1 1 calc R U . . .
C34 C -0.0118(4) -0.0852(2) 0.05822(16) 0.0484(8) Uani 1 1 d . . . . .
H34 H -0.038059 -0.112643 0.007728 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6849(4) 0.14026(18) 0.39289(15) 0.0359(6) Uani 1 1 d . . . . .
C36 C 0.5366(3) 0.12991(17) 0.49722(13) 0.0305(6) Uani 1 1 d . . . . .
C37 C 0.6352(3) 0.15335(17) 0.56858(13) 0.0304(6) Uani 1 1 d . . . . .
C38 C 0.5472(3) 0.14923(17) 0.62245(13) 0.0299(6) Uani 1 1 d . . . . .
H38 H 0.609398 0.165362 0.671209 0.036 Uiso 1 1 calc R U . . .
C39 C 0.3715(3) 0.12246(17) 0.60799(13) 0.0312(6) Uani 1 1 d . . . . .
C40 C 0.2817(3) 0.09952(17) 0.53610(13) 0.0325(6) Uani 1 1 d . . . . .
H40 H 0.161467 0.080488 0.525509 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3617(3) 0.10356(17) 0.47976(13) 0.0300(6) Uani 1 1 d . . . . .
C42 C 0.8235(3) 0.1813(2) 0.58354(15) 0.0399(7) Uani 1 1 d . . . . .
H42A H 0.855378 0.123413 0.560633 0.060 Uiso 1 1 calc R U . . .
H42B H 0.870822 0.197630 0.635755 0.060 Uiso 1 1 calc R U . . .
H42C H 0.868026 0.241093 0.564074 0.060 Uiso 1 1 calc R U . . .
C43 C 0.2804(4) 0.1194(2) 0.66739(14) 0.0415(7) Uani 1 1 d . . . . .
H43A H 0.256428 0.051259 0.678226 0.062 Uiso 1 1 calc R U . . .
H43B H 0.173706 0.133988 0.652303 0.062 Uiso 1 1 calc R U . . .
H43C H 0.351383 0.171079 0.710588 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2624(4) 0.0812(2) 0.40247(13) 0.0401(7) Uani 1 1 d . . . . .
H44A H 0.291297 0.143360 0.383637 0.060 Uiso 1 1 calc R U . . .
H44B H 0.140821 0.059136 0.400483 0.060 Uiso 1 1 calc R U . . .
H44C H 0.290785 0.026706 0.373196 0.060 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'
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
N1 Cu1 S1 99.19(5) . . ?
N1 Cu1 N2 90.19(8) . . ?
N2 Cu1 S1 110.23(6) . . ?
C13 Cu1 S1 118.30(7) . . ?
C13 Cu1 N1 125.62(9) . . ?
C13 Cu1 N2 109.57(9) . . ?
C4 S1 Cu1 104.08(9) . . ?
C2 N1 Cu1 125.53(17) . . ?
C2 N1 C6 117.4(2) . . ?
C6 N1 Cu1 116.99(14) . . ?
C8 N2 Cu1 115.52(16) . . ?
C12 N2 Cu1 125.51(17) . . ?
C12 N2 C8 118.1(2) . . ?
C13 N3 C14 178.3(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.9(2) . . ?
N1 C2 C3 124.5(2) . . ?
C3 C2 C1 114.6(2) . . ?
C2 C3 H3 113.9 . . ?
C4 C3 C2 132.2(2) . . ?
C4 C3 H3 113.9 . . ?
C3 C4 S1 128.8(2) . . ?
C3 C4 C5 117.8(2) . . ?
C5 C4 S1 113.4(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.3 . . ?
N1 C6 H6B 109.3 . . ?
N1 C6 C7 111.74(19) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.21(19) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N2 C8 C7 116.7(2) . . ?
N2 C8 C9 121.2(2) . . ?
C9 C8 C7 122.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 119.1(2) . . ?
C11 C10 H10 120.5 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.1(3) . . ?
C12 C11 H11 120.9 . . ?
N2 C12 C11 123.6(3) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
N3 C13 Cu1 174.5(2) . . ?
C15 C14 N3 119.0(2) . . ?
C15 C14 C19 123.3(2) . . ?
C19 C14 N3 117.7(2) . . ?
C14 C15 C16 117.6(2) . . ?
C14 C15 C20 121.1(2) . . ?
C16 C15 C20 121.4(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C21 120.7(2) . . ?
C18 C17 C16 119.0(2) . . ?
C18 C17 C21 120.3(2) . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.2(2) . . ?
C19 C18 H18 118.9 . . ?
C14 C19 C22 122.2(2) . . ?
C18 C19 C14 116.4(2) . . ?
C18 C19 C22 121.4(2) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 Cu2 S2 104.48(6) . . ?
C35 Cu2 S2 130.81(8) . . ?
C35 Cu2 N4 124.60(10) . . ?
C26 S2 Cu2 104.56(9) . . ?
C24 N4 Cu2 125.55(17) . . ?
C24 N4 C28 117.8(2) . . ?
C28 N4 Cu2 116.62(17) . . ?
C30 N5 C34 117.1(3) . . ?
C35 N6 C36 176.6(3) . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N4 C24 C23 121.4(2) . . ?
N4 C24 C25 124.1(2) . . ?
C25 C24 C23 114.5(2) . . ?
C24 C25 H25 113.5 . . ?
C26 C25 C24 133.0(2) . . ?
C26 C25 H25 113.5 . . ?
C25 C26 S2 128.1(2) . . ?
C25 C26 C27 118.0(2) . . ?
C27 C26 S2 113.8(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 C29 110.7(2) . . ?
H28A C28 H28B 108.1 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C28 C29 H29A 109.3 . . ?
C28 C29 H29B 109.3 . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 C28 111.8(2) . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
N5 C30 C29 114.6(2) . . ?
N5 C30 C31 122.6(2) . . ?
C31 C30 C29 122.7(2) . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(3) . . ?
C32 C31 H31 120.4 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(3) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.6 . . ?
C32 C33 C34 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
N5 C34 C33 123.4(3) . . ?
N5 C34 H34 118.3 . . ?
C33 C34 H34 118.3 . . ?
N6 C35 Cu2 174.9(2) . . ?
N6 C36 C37 117.9(2) . . ?
C41 C36 N6 118.5(2) . . ?
C41 C36 C37 123.5(2) . . ?
C36 C37 C42 120.7(2) . . ?
C38 C37 C36 116.3(2) . . ?
C38 C37 C42 123.0(2) . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.6(2) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 C40 118.1(2) . . ?
C38 C39 C43 121.3(2) . . ?
C40 C39 C43 120.6(2) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 C39 122.3(2) . . ?
C41 C40 H40 118.9 . . ?
C36 C41 C40 117.2(2) . . ?
C36 C41 C44 121.3(2) . . ?
C40 C41 C44 121.5(2) . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 S1 2.2686(7) . ?
Cu1 N1 2.0468(19) . ?
Cu1 N2 2.110(2) . ?
Cu1 C13 1.867(3) . ?
S1 C4 1.725(3) . ?
N1 C2 1.303(3) . ?
N1 C6 1.469(3) . ?
N2 C8 1.349(3) . ?
N2 C12 1.341(3) . ?
N3 C13 1.164(3) . ?
N3 C14 1.405(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.517(3) . ?
C2 C3 1.443(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(4) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.528(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.493(3) . ?
C8 C9 1.383(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.374(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(4) . ?
C12 H12 0.9500 . ?
C14 C15 1.386(3) . ?
C14 C19 1.401(3) . ?
C15 C16 1.389(3) . ?
C15 C20 1.508(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C18 1.381(4) . ?
C17 C21 1.513(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 C22 1.493(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cu2 S2 2.1722(7) . ?
Cu2 N4 1.952(2) . ?
Cu2 C35 1.834(3) . ?
S2 C26 1.721(3) . ?
N4 C24 1.309(3) . ?
N4 C28 1.477(3) . ?
N5 C30 1.339(3) . ?
N5 C34 1.346(4) . ?
N6 C35 1.161(3) . ?
N6 C36 1.406(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.516(4) . ?
C24 C25 1.438(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(4) . ?
C26 C27 1.502(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.509(4) . ?
C30 C31 1.375(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.362(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.411(3) . ?
C36 C41 1.383(4) . ?
C37 C38 1.386(4) . ?
C37 C42 1.491(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 C40 1.397(3) . ?
C39 C43 1.495(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(4) . ?
C41 C44 1.512(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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 S1 C4 C3 12.5(3) . . . . ?
Cu1 S1 C4 C5 -167.26(19) . . . . ?
Cu1 N1 C2 C1 176.73(17) . . . . ?
Cu1 N1 C2 C3 -4.9(3) . . . . ?
Cu1 N1 C6 C7 4.6(2) . . . . ?
Cu1 N2 C8 C7 9.2(2) . . . . ?
Cu1 N2 C8 C9 -168.70(17) . . . . ?
Cu1 N2 C12 C11 168.05(17) . . . . ?
N1 C2 C3 C4 -15.4(4) . . . . ?
N1 C6 C7 C8 62.5(3) . . . . ?
N2 C8 C9 C10 -1.1(3) . . . . ?
N3 C14 C15 C16 178.94(19) . . . . ?
N3 C14 C15 C20 -1.9(3) . . . . ?
N3 C14 C19 C18 179.83(19) . . . . ?
N3 C14 C19 C22 -0.2(3) . . . . ?
C1 C2 C3 C4 163.1(3) . . . . ?
C2 N1 C6 C7 -172.7(2) . . . . ?
C2 C3 C4 S1 8.5(4) . . . . ?
C2 C3 C4 C5 -171.8(3) . . . . ?
C6 N1 C2 C1 -6.2(3) . . . . ?
C6 N1 C2 C3 172.2(2) . . . . ?
C6 C7 C8 N2 -72.6(3) . . . . ?
C6 C7 C8 C9 105.3(3) . . . . ?
C7 C8 C9 C10 -178.8(2) . . . . ?
C8 N2 C12 C11 -0.5(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 N2 0.1(4) . . . . ?
C12 N2 C8 C7 178.8(2) . . . . ?
C12 N2 C8 C9 1.0(3) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C14 C19 C18 -0.4(3) . . . . ?
C15 C14 C19 C22 179.5(2) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C15 C16 C17 C21 178.6(2) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C14 1.2(3) . . . . ?
C17 C18 C19 C22 -178.8(2) . . . . ?
C19 C14 C15 C16 -0.8(3) . . . . ?
C19 C14 C15 C20 178.4(2) . . . . ?
C20 C15 C16 C17 -177.8(2) . . . . ?
C21 C17 C18 C19 -179.9(2) . . . . ?
Cu2 S2 C26 C25 -3.2(3) . . . . ?
Cu2 S2 C26 C27 178.40(17) . . . . ?
Cu2 N4 C24 C23 178.15(19) . . . . ?
Cu2 N4 C24 C25 -1.7(4) . . . . ?
Cu2 N4 C28 C29 90.0(2) . . . . ?
N4 C24 C25 C26 3.8(5) . . . . ?
N4 C28 C29 C30 164.7(2) . . . . ?
N5 C30 C31 C32 0.9(4) . . . . ?
N6 C36 C37 C38 178.8(2) . . . . ?
N6 C36 C37 C42 -0.9(3) . . . . ?
N6 C36 C41 C40 -179.7(2) . . . . ?
N6 C36 C41 C44 -0.3(3) . . . . ?
C23 C24 C25 C26 -176.1(3) . . . . ?
C24 N4 C28 C29 -88.3(3) . . . . ?
C24 C25 C26 S2 -0.5(5) . . . . ?
C24 C25 C26 C27 177.8(3) . . . . ?
C28 N4 C24 C23 -3.7(4) . . . . ?
C28 N4 C24 C25 176.4(2) . . . . ?
C28 C29 C30 N5 -74.9(3) . . . . ?
C28 C29 C30 C31 104.7(3) . . . . ?
C29 C30 C31 C32 -178.8(2) . . . . ?
C30 N5 C34 C33 -0.2(4) . . . . ?
C30 C31 C32 C33 -0.1(4) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
C32 C33 C34 N5 0.9(5) . . . . ?
C34 N5 C30 C29 179.0(2) . . . . ?
C34 N5 C30 C31 -0.7(4) . . . . ?
C36 C37 C38 C39 0.8(3) . . . . ?
C37 C36 C41 C40 -0.6(3) . . . . ?
C37 C36 C41 C44 178.8(2) . . . . ?
C37 C38 C39 C40 -0.4(3) . . . . ?
C37 C38 C39 C43 -179.6(2) . . . . ?
C38 C39 C40 C41 -0.6(3) . . . . ?
C39 C40 C41 C36 1.1(3) . . . . ?
C39 C40 C41 C44 -178.3(2) . . . . ?
C41 C36 C37 C38 -0.2(3) . . . . ?
C41 C36 C37 C42 -179.9(2) . . . . ?
C42 C37 C38 C39 -179.5(2) . . . . ?
C43 C39 C40 C41 178.6(2) . . . . ?
