#------------------------------------------------------------------------------
#$Date: 2023-05-06 00:56:39 +0200 (Sat 06 de May de 2023) $
#$Revision: 283539 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/29/7712961.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_7712961
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         'C27 H35 Cu N2 S'
_chemical_formula_sum            'C27 H35 Cu N2 S'
_chemical_formula_weight         483.17
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-28
_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                103.579(2)
_cell_angle_beta                 103.829(2)
_cell_angle_gamma                111.271(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1955(3)
_cell_length_b                   11.3984(3)
_cell_length_c                   13.1968(3)
_cell_measurement_reflns_used    23114
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.8410
_cell_measurement_theta_min      1.7010
_cell_volume                     1297.18(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_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    -23.00 100.00   0.50    4.02    --   10.60  46.00  61.00  246
  2  ω    -79.00  44.00   0.50    4.02    --   10.60 -46.00 -87.00  246
  3  ω    -44.00  78.00   0.50    4.02    --  -10.90  46.00  61.00  244
  4  ω   -100.00  22.00   0.50    4.02    --  -10.90 -46.00 -87.00  244
  5  ω    -17.00 100.00   0.50    4.02    --   10.60  82.00 120.00  234
  6  ω    -15.00 100.00   0.50    4.02    --   10.60  77.00  90.00  230
  7  ω    -17.00 100.00   0.50    4.02    --   10.60  82.00-150.00  234
  8  ω    -17.00 100.00   0.50    4.02    --   10.60  82.00 -60.00  234
  9  ω    -15.00 100.00   0.50    4.02    --   10.60  77.00 150.00  230
 10  ω    -15.00 100.00   0.50    4.02    --   10.60  77.00 -90.00  230
 11  ω    -17.00 100.00   0.50    4.02    --   10.60  82.00  30.00  234
 12  ω    -20.00 100.00   0.50    4.02    --   10.60  57.00 -30.00  240
 13  ω   -100.00  17.00   0.50    4.02    --  -10.90 -82.00   0.00  234
 14  ω   -100.00  15.00   0.50    4.02    --  -10.90 -77.00 -90.00  230
 15  ω   -100.00  15.00   0.50    4.02    --  -10.90 -77.00-150.00  230
 16  ω    -41.00   2.00   0.50    4.02    --  -10.90  57.00-180.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0088723000
_diffrn_orient_matrix_UB_12      0.0533420000
_diffrn_orient_matrix_UB_13      0.0331447000
_diffrn_orient_matrix_UB_21      0.0612454000
_diffrn_orient_matrix_UB_22      0.0474800000
_diffrn_orient_matrix_UB_23      -0.0076019000
_diffrn_orient_matrix_UB_31      -0.0506225000
_diffrn_orient_matrix_UB_32      -0.0019797000
_diffrn_orient_matrix_UB_33      -0.0484788000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0357
_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       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            37815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.700
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.414
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0331
_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)+(0.0458P)²+0.4338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0858
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4068
_reflns_number_total             4553
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00474k2.cif
_cod_data_source_block           L1CuCNR
_cod_original_cell_volume        1297.18(6)
_cod_database_code               7712961
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C21(H21), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 3.281
_oxdiff_exptl_absorpt_empirical_full_min 0.533
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 0.51202(2) 0.51277(2) 0.67709(2) 0.01864(10) Uani 1 1 d . . . . .
S1 S 0.53202(5) 0.32513(5) 0.64092(4) 0.02110(13) Uani 1 1 d . . . . .
N1 N 0.68117(17) 0.63147(15) 0.81934(14) 0.0162(4) Uani 1 1 d . . . . .
N2 N 0.30692(19) 0.61852(18) 0.57088(15) 0.0232(4) Uani 1 1 d . . . . .
C1 C 0.9055(2) 0.7016(2) 0.98196(19) 0.0271(5) Uani 1 1 d . . . . .
H1A H 0.940106 0.791593 0.977113 0.041 Uiso 1 1 calc R U . . .
H1B H 0.989762 0.677883 0.995582 0.041 Uiso 1 1 calc R U . . .
H1C H 0.867411 0.700987 1.043433 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7813(2) 0.6005(2) 0.87392(17) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.7821(2) 0.47170(19) 0.83808(17) 0.0193(4) Uani 1 1 d . . . . .
H3 H 0.862979 0.465573 0.886354 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6890(2) 0.35649(19) 0.74805(17) 0.0174(4) Uani 1 1 d . . . . .
C5 C 0.7223(2) 0.2363(2) 0.7382(2) 0.0262(5) Uani 1 1 d . . . . .
H5A H 0.645544 0.167287 0.752537 0.039 Uiso 1 1 calc R U . . .
H5B H 0.821849 0.264333 0.792966 0.039 Uiso 1 1 calc R U . . .
H5C H 0.720976 0.199401 0.662839 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6901(2) 0.76351(19) 0.86328(17) 0.0167(4) Uani 1 1 d . . . . .
C7 C 0.6181(2) 0.7869(2) 0.93918(17) 0.0188(4) Uani 1 1 d . . . . .
C8 C 0.6192(2) 0.9123(2) 0.97371(18) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.570570 0.929609 1.024549 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6893(2) 1.0123(2) 0.93584(18) 0.0238(5) Uani 1 1 d . . . . .
H9 H 0.688987 1.097442 0.960499 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7596(2) 0.9873(2) 0.86192(18) 0.0220(5) Uani 1 1 d . . . . .
H10 H 0.807940 1.056388 0.836172 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7618(2) 0.86397(19) 0.82411(17) 0.0190(4) Uani 1 1 d . . . . .
C12 C 0.5365(2) 0.6773(2) 0.97971(18) 0.0237(5) Uani 1 1 d . . . . .
H12 H 0.576980 0.609389 0.967505 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3688(3) 0.6055(3) 0.9110(2) 0.0398(6) Uani 1 1 d . . . . .
H13A H 0.318305 0.534285 0.937383 0.060 Uiso 1 1 calc R U . . .
H13B H 0.353543 0.565714 0.832240 0.060 Uiso 1 1 calc R U . . .
H13C H 0.326303 0.670261 0.919060 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5642(3) 0.7305(3) 1.1042(2) 0.0366(6) Uani 1 1 d . . . . .
H14A H 0.672787 0.782723 1.146187 0.055 Uiso 1 1 calc R U . . .
H14B H 0.523709 0.654573 1.128764 0.055 Uiso 1 1 calc R U . . .
H14C H 0.513958 0.788212 1.117532 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8402(2) 0.8413(2) 0.7425(2) 0.0283(5) Uani 1 1 d . . . . .
H15 H 0.826766 0.746400 0.724130 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0085(3) 0.9334(3) 0.7937(2) 0.0494(8) Uani 1 1 d . . . . .
H16A H 1.025806 1.026793 0.805973 0.074 Uiso 1 1 calc R U . . .
H16B H 1.057658 0.907600 0.742989 0.074 Uiso 1 1 calc R U . . .
H16C H 1.050623 0.925146 0.865213 0.074 Uiso 1 1 calc R U . . .
C17 C 0.7723(3) 0.8569(4) 0.6348(2) 0.0647(10) Uani 1 1 d . . . . .
H17A H 0.663870 0.797137 0.602645 0.097 Uiso 1 1 calc R U . . .
H17B H 0.820114 0.833326 0.582222 0.097 Uiso 1 1 calc R U . . .
H17C H 0.788842 0.950490 0.649508 0.097 Uiso 1 1 calc R U . . .
C18 C 0.3839(2) 0.5754(2) 0.61018(18) 0.0225(5) Uani 1 1 d . . . . .
C19 C 0.2079(2) 0.6629(2) 0.51799(17) 0.0195(4) Uani 1 1 d . . . . .
C20 C 0.0900(2) 0.5724(2) 0.41887(17) 0.0193(4) Uani 1 1 d . . . . .
C21 C -0.0083(2) 0.6178(2) 0.36921(18) 0.0222(5) Uani 1 1 d . . . . .
H21 H -0.090435 0.558076 0.301741 0.027 Uiso 1 1 calc R U . . .
C22 C 0.0098(2) 0.7481(2) 0.41526(19) 0.0237(5) Uani 1 1 d . . . . .
C23 C 0.1300(2) 0.8345(2) 0.5136(2) 0.0262(5) Uani 1 1 d . . . . .
H23 H 0.143353 0.923877 0.545030 0.031 Uiso 1 1 calc R U . . .
C24 C 0.2314(2) 0.7949(2) 0.56749(19) 0.0245(5) Uani 1 1 d . . . . .
C25 C 0.0738(2) 0.4332(2) 0.36718(19) 0.0275(5) Uani 1 1 d . . . . .
H25A H 0.162621 0.439400 0.348000 0.041 Uiso 1 1 calc R U . . .
H25B H -0.016708 0.383163 0.299433 0.041 Uiso 1 1 calc R U . . .
H25C H 0.064962 0.386172 0.420401 0.041 Uiso 1 1 calc R U . . .
C26 C -0.1000(3) 0.7930(3) 0.3584(2) 0.0363(6) Uani 1 1 d . . . . .
H26A H -0.117952 0.764708 0.278211 0.055 Uiso 1 1 calc R U . . .
H26B H -0.058001 0.891293 0.389989 0.055 Uiso 1 1 calc R U . . .
H26C H -0.195329 0.752079 0.369852 0.055 Uiso 1 1 calc R U . . .
C27 C 0.3608(3) 0.8881(3) 0.6746(2) 0.0441(7) Uani 1 1 d . . . . .
H27A H 0.348547 0.852325 0.734182 0.066 Uiso 1 1 calc R U . . .
H27B H 0.362869 0.977306 0.694495 0.066 Uiso 1 1 calc R U . . .
H27C H 0.455578 0.895409 0.665071 0.066 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 103.49(5) . . ?
C18 Cu1 S1 136.33(6) . . ?
C18 Cu1 N1 120.19(8) . . ?
C4 S1 Cu1 104.98(7) . . ?
C2 N1 Cu1 126.19(13) . . ?
C2 N1 C6 119.55(16) . . ?
C6 N1 Cu1 114.26(12) . . ?
C18 N2 C19 176.4(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 120.61(18) . . ?
N1 C2 C3 124.07(18) . . ?
C3 C2 C1 115.32(17) . . ?
C2 C3 H3 113.8 . . ?
C4 C3 C2 132.37(18) . . ?
C4 C3 H3 113.8 . . ?
C3 C4 S1 128.88(15) . . ?
C3 C4 C5 117.94(18) . . ?
C5 C4 S1 113.17(15) . . ?
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 . . ?
C7 C6 N1 119.44(17) . . ?
C11 C6 N1 119.38(17) . . ?
C11 C6 C7 121.05(17) . . ?
C6 C7 C12 121.39(17) . . ?
C8 C7 C6 118.10(18) . . ?
C8 C7 C12 120.47(18) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.53(19) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.35(19) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.75(19) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 C15 122.01(17) . . ?
C10 C11 C6 118.22(18) . . ?
C10 C11 C15 119.77(18) . . ?
C7 C12 H12 107.5 . . ?
C7 C12 C13 110.59(18) . . ?
C7 C12 C14 112.64(18) . . ?
C13 C12 H12 107.5 . . ?
C13 C12 C14 110.98(18) . . ?
C14 C12 H12 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.5 . . ?
C11 C15 C16 111.63(19) . . ?
C16 C15 H15 107.5 . . ?
C17 C15 C11 112.28(19) . . ?
C17 C15 H15 107.5 . . ?
C17 C15 C16 110.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 Cu1 177.80(19) . . ?
C20 C19 N2 118.12(18) . . ?
C20 C19 C24 123.26(18) . . ?
C24 C19 N2 118.61(18) . . ?
C19 C20 C25 120.87(18) . . ?
C21 C20 C19 117.09(18) . . ?
C21 C20 C25 122.02(19) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 121.9(2) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C26 120.1(2) . . ?
C23 C22 C21 118.61(19) . . ?
C23 C22 C26 121.3(2) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.18(19) . . ?
C24 C23 H23 118.9 . . ?
C19 C24 C27 120.9(2) . . ?
C23 C24 C19 116.93(19) . . ?
C23 C24 C27 122.2(2) . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 2.1742(5) . ?
Cu1 N1 1.9736(16) . ?
Cu1 C18 1.848(2) . ?
S1 C4 1.719(2) . ?
N1 C2 1.310(2) . ?
N1 C6 1.441(2) . ?
N2 C18 1.154(3) . ?
N2 C19 1.401(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.507(3) . ?
C2 C3 1.436(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.364(3) . ?
C4 C5 1.511(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.408(3) . ?
C6 C11 1.401(3) . ?
C7 C8 1.390(3) . ?
C7 C12 1.520(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(3) . ?
C11 C15 1.516(3) . ?
C12 H12 1.0000 . ?
C12 C13 1.521(3) . ?
C12 C14 1.527(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.519(3) . ?
C15 C17 1.507(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 C20 1.391(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.386(3) . ?
C20 C25 1.504(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(3) . ?
C22 C23 1.386(3) . ?
C22 C26 1.507(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(3) . ?
C24 C27 1.501(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 0.8(2) . . . . ?
Cu1 S1 C4 C5 179.80(13) . . . . ?
Cu1 N1 C2 C1 179.77(14) . . . . ?
Cu1 N1 C2 C3 -0.7(3) . . . . ?
Cu1 N1 C6 C7 92.29(19) . . . . ?
Cu1 N1 C6 C11 -83.50(18) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
N1 C6 C7 C8 -175.30(17) . . . . ?
N1 C6 C7 C12 2.6(3) . . . . ?
N1 C6 C11 C10 175.56(17) . . . . ?
N1 C6 C11 C15 -4.4(3) . . . . ?
N2 C19 C20 C21 178.76(18) . . . . ?
N2 C19 C20 C25 -2.9(3) . . . . ?
N2 C19 C24 C23 -179.14(18) . . . . ?
N2 C19 C24 C27 0.5(3) . . . . ?
C1 C2 C3 C4 178.7(2) . . . . ?
C2 N1 C6 C7 -87.9(2) . . . . ?
C2 N1 C6 C11 96.3(2) . . . . ?
C2 C3 C4 S1 0.6(3) . . . . ?
C2 C3 C4 C5 -178.4(2) . . . . ?
C6 N1 C2 C1 0.0(3) . . . . ?
C6 N1 C2 C3 179.49(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C6 C7 C12 C13 -96.2(2) . . . . ?
C6 C7 C12 C14 139.0(2) . . . . ?
C6 C11 C15 C16 -116.1(2) . . . . ?
C6 C11 C15 C17 119.5(2) . . . . ?
C7 C6 C11 C10 -0.2(3) . . . . ?
C7 C6 C11 C15 179.90(19) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
C8 C7 C12 C13 81.7(2) . . . . ?
C8 C7 C12 C14 -43.1(3) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C6 -0.1(3) . . . . ?
C9 C10 C11 C15 179.81(19) . . . . ?
C10 C11 C15 C16 63.9(3) . . . . ?
C10 C11 C15 C17 -60.4(3) . . . . ?
C11 C6 C7 C8 0.4(3) . . . . ?
C11 C6 C7 C12 178.35(18) . . . . ?
C12 C7 C8 C9 -178.35(19) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
C20 C19 C24 C27 -180.0(2) . . . . ?
C20 C21 C22 C23 0.1(3) . . . . ?
C20 C21 C22 C26 -179.97(19) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C19 0.3(3) . . . . ?
C22 C23 C24 C27 -179.4(2) . . . . ?
C24 C19 C20 C21 -0.7(3) . . . . ?
C24 C19 C20 C25 177.60(19) . . . . ?
C25 C20 C21 C22 -177.83(18) . . . . ?
C26 C22 C23 C24 179.6(2) . . . . ?
