#------------------------------------------------------------------------------
#$Date: 2023-10-06 02:25:31 +0300 (Fri, 06 Oct 2023) $
#$Revision: 286694 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/95/1569596.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_1569596
loop_
_publ_author_name
'Jana, Narayan Ch.'
'Behera, Sourav'
'Maharana, Suraj Kumar'
'Behera, Rakesh R.'
'Bagh, Bidraha'
_publ_section_title
;
 Selective aerobic oxidation of biomass model compound veratryl alcohol
 catalyzed by air-stable copper(ii) complexes in water
;
_journal_issue                   18
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              5422
_journal_page_last               5434
_journal_paper_doi               10.1039/D3CY00671A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C21 H22 Br2 Cu N2 S'
_chemical_formula_sum            'C21 H22 Br2 Cu N2 S'
_chemical_formula_weight         557.82
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-07
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-11-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.9770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.80220(10)
_cell_length_b                   9.47810(10)
_cell_length_c                   13.72300(10)
_cell_measurement_reflns_used    28218
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.1750
_cell_measurement_theta_min      4.7040
_cell_volume                     2177.19(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(10)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  27.00   0.50    0.35    --  -38.50  43.00  57.00  138
  2  ω   -103.00 -34.00   0.50    0.35    --  -38.50 -43.00 -94.00  138
  3  ω     45.00 114.00   0.50    0.35    --   48.56  43.00  57.00  138
  4  ω    -16.00  53.00   0.50    0.35    --   48.56 -43.00 -94.00  138
  5  ω     37.00 106.00   0.50    1.40    --  101.38 -43.00 -94.00  138
  6  ω     97.00 166.00   0.50    1.40    --  101.38  43.00  57.00  138
  7  ω    -44.00  31.00   0.50    0.35    --  -38.50  19.00 -90.00  150
  8  ω   -105.00 -35.00   0.50    0.35    --  -38.50 -37.00 -60.00  140
  9  ω     37.00 112.00   0.50    0.35    --   48.56  57.00 -30.00  150
 10  ω    -18.00  52.00   0.50    0.35    --   48.56 -37.00  60.00  140
 11  ω     28.00 100.00   0.50    0.35    --   48.56-125.00 120.00  144
 12  ω     37.00 106.00   0.50    1.40    --  101.38 -45.00  30.00  138
 13  ω     33.00 105.00   0.50    1.40    --  101.38 -30.00 -60.00  144
 14  ω    104.00 171.00   0.50    1.40    --  101.38 111.00 -30.00  134
 15  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00  60.00  148
 16  ω     88.00 164.00   0.50    1.40    --  101.38  61.00 150.00  152
 17  ω     32.00 109.00   0.50    1.40    --  101.38-111.00-150.00  154
 18  ω     98.00 170.00   0.50    1.40    --  101.38  30.00  90.00  144
 19  ω    103.00 166.00   0.50    1.40    --  101.38  77.00 -90.00  126
 20  ω     32.00 109.00   0.50    1.40    --  101.38-111.00 -60.00  154
 21  ω    104.00 171.00   0.50    1.40    --  101.38 111.00   0.00  134
 22  ω     39.00 115.00   0.50    1.40    --  101.38 -61.00 -60.00  152
 23  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00 -60.00  148
 24  ω     33.00 105.00   0.50    1.40    --  101.38 -30.00 120.00  144
 25  ω     39.00 115.00   0.50    1.40    --  101.38 -61.00 120.00  152
 26  ω     61.00 146.00   0.50    1.40    --  101.38 178.00  90.00  170
 27  ω     32.00 109.00   0.50    1.40    --  101.38-111.00-120.00  154
 28  ω     97.00 166.00   0.50    1.40    --  101.38  45.00 -90.00  138
 29  ω     97.00 166.00   0.50    1.40    --  101.38  45.00 -60.00  138
 30  ω     33.00 107.00   0.50    1.40    --  101.38 -94.00   0.00  148
 31  ω    104.00 171.00   0.50    1.40    --  101.38 111.00  30.00  134
 32  ω     42.00 121.00   0.50    1.40    --  101.38 -77.00  60.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         5.285
_exptl_absorpt_coefficient_mu    6.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00015(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   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0250
_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)+(0.0332P)²+2.4235P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3970
_reflns_number_total             3994
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00671a2.cif
_cod_data_source_block           nj-cubr
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_ambient_temperature' value '100.00 (10)' was
changed to '100(10)' -- precision was estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569594--1569596.cif.
;
_cod_database_code               1569596
_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, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C6(H6A,H6B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C1(H1), C3(H3), C4(H4), C17(H17), C21(H21), C18(H18), C19(H19),
 C20(H20), C11(H11), C15(H15), C14(H14), C13(H13), C12(H12)
;
_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+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
Br1 Br 0.88199(2) 0.05472(2) 0.79872(2) 0.01652(8) Uani 1 1 d . . . . .
Br2 Br 0.91889(2) 0.14734(2) 0.56053(2) 0.01642(8) Uani 1 1 d . . . . .
Cu1 Cu 0.87844(2) 0.26676(3) 0.70120(2) 0.01272(9) Uani 1 1 d . . . . .
S1 S 0.71676(3) 0.30406(6) 0.64488(4) 0.01782(12) Uani 1 1 d . . . . .
N1 N 0.89690(10) 0.46407(19) 0.65249(14) 0.0147(4) Uani 1 1 d . . . . .
N2 N 0.85375(11) 0.37256(19) 0.82400(13) 0.0154(4) Uani 1 1 d . . . . .
H2 H 0.882222 0.321443 0.880474 0.018 Uiso 1 1 calc R U . . .
C2 C 0.91649(14) 0.6413(2) 0.53323(18) 0.0204(5) Uani 1 1 d . . . . .
H2A H 0.923340 0.665270 0.467267 0.024 Uiso 1 1 calc R U . . .
C5 C 0.89661(12) 0.5653(2) 0.72127(17) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.76761(13) 0.3706(2) 0.84025(17) 0.0191(5) Uani 1 1 d . . . . .
H7A H 0.758576 0.433376 0.895909 0.023 Uiso 1 1 calc R U . . .
H7B H 0.752369 0.273751 0.858158 0.023 Uiso 1 1 calc R U . . .
C1 C 0.90651(13) 0.5026(2) 0.55978(16) 0.0173(4) Uani 1 1 d . . . . .
H1 H 0.906413 0.431587 0.510903 0.021 Uiso 1 1 calc R U . . .
C6 C 0.88836(14) 0.5154(2) 0.82371(17) 0.0190(5) Uani 1 1 d . . . . .
H6A H 0.941537 0.514829 0.860924 0.023 Uiso 1 1 calc R U . . .
H6B H 0.853684 0.581508 0.856508 0.023 Uiso 1 1 calc R U . . .
C3 C 0.91636(14) 0.7454(2) 0.60434(19) 0.0219(5) Uani 1 1 d . . . . .
H3 H 0.923403 0.841676 0.587837 0.026 Uiso 1 1 calc R U . . .
C8 C 0.71433(14) 0.4177(3) 0.75114(18) 0.0210(5) Uani 1 1 d . . . . .
H8A H 0.730498 0.513997 0.732952 0.025 Uiso 1 1 calc R U . . .
H8B H 0.658610 0.423135 0.769135 0.025 Uiso 1 1 calc R U . . .
C4 C 0.90590(14) 0.7071(2) 0.69905(18) 0.0210(5) Uani 1 1 d . . . . .
H4 H 0.905027 0.776822 0.748714 0.025 Uiso 1 1 calc R U . . .
C16 C 0.66839(13) 0.0360(2) 0.60291(17) 0.0179(4) Uani 1 1 d . . . . .
C17 C 0.60967(13) 0.0595(2) 0.52657(17) 0.0190(5) Uani 1 1 d . . . . .
H17 H 0.576961 0.141171 0.527313 0.023 Uiso 1 1 calc R U . . .
C21 C 0.71655(14) -0.0834(3) 0.59950(18) 0.0229(5) Uani 1 1 d . . . . .
H21 H 0.757409 -0.099942 0.650501 0.027 Uiso 1 1 calc R U . . .
C18 C 0.59844(14) -0.0356(3) 0.44912(18) 0.0228(5) Uani 1 1 d . . . . .
H18 H 0.557972 -0.019023 0.397653 0.027 Uiso 1 1 calc R U . . .
C9 C 0.68115(13) 0.1344(2) 0.69021(17) 0.0179(4) Uani 1 1 d . . . . .
H9 H 0.725867 0.093913 0.734389 0.021 Uiso 1 1 calc R U . . .
C19 C 0.64645(15) -0.1544(3) 0.44734(19) 0.0247(5) Uani 1 1 d . . . . .
H19 H 0.638841 -0.219439 0.394655 0.030 Uiso 1 1 calc R U . . .
C10 C 0.61016(14) 0.1489(2) 0.75036(17) 0.0199(5) Uani 1 1 d . . . . .
C20 C 0.70551(15) -0.1784(3) 0.5224(2) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.738442 -0.259728 0.521156 0.033 Uiso 1 1 calc R U . . .
C11 C 0.61346(16) 0.0763(3) 0.8386(2) 0.0294(6) Uani 1 1 d . . . . .
H11 H 0.658861 0.020065 0.858153 0.035 Uiso 1 1 calc R U . . .
C15 C 0.54354(14) 0.2325(3) 0.72366(19) 0.0259(5) Uani 1 1 d . . . . .
H15 H 0.540725 0.283924 0.664028 0.031 Uiso 1 1 calc R U . . .
C14 C 0.48116(15) 0.2412(3) 0.7838(2) 0.0321(6) Uani 1 1 d . . . . .
H14 H 0.435991 0.298489 0.765086 0.039 Uiso 1 1 calc R U . . .
C13 C 0.48472(17) 0.1669(3) 0.8707(2) 0.0391(7) Uani 1 1 d . . . . .
H13 H 0.441674 0.171937 0.911061 0.047 Uiso 1 1 calc R U . . .
C12 C 0.55097(19) 0.0850(4) 0.8989(2) 0.0401(7) Uani 1 1 d . . . . .
H12 H 0.553838 0.034971 0.959039 0.048 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 0.0181 0.0091 '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 -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
Br1 Cu1 S1 103.683(16) . . ?
Br2 Cu1 Br1 93.357(13) . . ?
Br2 Cu1 S1 100.095(16) . . ?
N1 Cu1 Br1 163.38(5) . . ?
N1 Cu1 Br2 96.24(5) . . ?
N1 Cu1 S1 87.98(5) . . ?
N1 Cu1 N2 82.29(7) . . ?
N2 Cu1 Br1 87.03(5) . . ?
N2 Cu1 Br2 175.21(5) . . ?
N2 Cu1 S1 84.44(5) . . ?
C8 S1 Cu1 86.66(7) . . ?
C8 S1 C9 102.49(11) . . ?
C9 S1 Cu1 97.65(7) . . ?
C5 N1 Cu1 114.70(15) . . ?
C1 N1 Cu1 126.75(15) . . ?
C1 N1 C5 118.50(19) . . ?
Cu1 N2 H2 106.6 . . ?
C7 N2 Cu1 112.97(13) . . ?
C7 N2 H2 106.6 . . ?
C6 N2 Cu1 109.98(13) . . ?
C6 N2 H2 106.6 . . ?
C6 N2 C7 113.71(17) . . ?
C1 C2 H2A 120.5 . . ?
C1 C2 C3 119.0(2) . . ?
C3 C2 H2A 120.5 . . ?
N1 C5 C6 116.00(19) . . ?
N1 C5 C4 121.9(2) . . ?
C4 C5 C6 122.1(2) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.95(19) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N2 C6 C5 111.13(18) . . ?
N2 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
S1 C8 H8A 108.6 . . ?
S1 C8 H8B 108.6 . . ?
C7 C8 S1 114.79(16) . . ?
C7 C8 H8A 108.6 . . ?
C7 C8 H8B 108.6 . . ?
H8A C8 H8B 107.5 . . ?
C5 C4 H4 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C17 C16 C21 118.7(2) . . ?
C17 C16 C9 122.5(2) . . ?
C21 C16 C9 118.8(2) . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.7(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(2) . . ?
C19 C18 H18 120.1 . . ?
S1 C9 H9 106.9 . . ?
C16 C9 S1 107.30(15) . . ?
C16 C9 H9 106.9 . . ?
C10 C9 S1 113.50(16) . . ?
C10 C9 C16 114.95(18) . . ?
C10 C9 H9 106.9 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C11 C10 C9 117.1(2) . . ?
C11 C10 C15 118.7(2) . . ?
C15 C10 C9 124.1(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C12 C13 H13 120.0 . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
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
Br1 Cu1 2.4124(4) . ?
Br2 Cu1 2.3869(4) . ?
Cu1 S1 2.7817(6) . ?
Cu1 N1 2.0190(18) . ?
Cu1 N2 2.0344(18) . ?
S1 C8 1.816(2) . ?
S1 C9 1.843(2) . ?
N1 C5 1.346(3) . ?
N1 C1 1.347(3) . ?
N2 H2 1.0000 . ?
N2 C7 1.484(3) . ?
N2 C6 1.474(3) . ?
C2 H2A 0.9500 . ?
C2 C1 1.378(3) . ?
C2 C3 1.388(3) . ?
C5 C6 1.501(3) . ?
C5 C4 1.390(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.519(3) . ?
C1 H1 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3 0.9500 . ?
C3 C4 1.375(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.394(3) . ?
C16 C9 1.518(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.390(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.515(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C10 C11 1.390(4) . ?
C10 C15 1.394(4) . ?
C20 H20 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.384(5) . ?
C12 H12 0.9500 . ?
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 C8 C7 -36.35(16) . . . . ?
Cu1 S1 C9 C16 -100.31(14) . . . . ?
Cu1 S1 C9 C10 131.59(15) . . . . ?
Cu1 N1 C5 C6 4.0(2) . . . . ?
Cu1 N1 C5 C4 -177.90(17) . . . . ?
Cu1 N1 C1 C2 178.02(17) . . . . ?
Cu1 N2 C7 C8 -51.7(2) . . . . ?
Cu1 N2 C6 C5 26.3(2) . . . . ?
S1 C9 C10 C11 -132.8(2) . . . . ?
S1 C9 C10 C15 45.6(3) . . . . ?
N1 C5 C6 N2 -20.4(3) . . . . ?
N1 C5 C4 C3 -0.6(3) . . . . ?
N2 C7 C8 S1 64.0(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C5 N1 C1 C2 0.4(3) . . . . ?
C7 N2 C6 C5 -101.5(2) . . . . ?
C1 N1 C5 C6 -178.08(19) . . . . ?
C1 N1 C5 C4 0.0(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C6 N2 C7 C8 74.6(2) . . . . ?
C6 C5 C4 C3 177.4(2) . . . . ?
C3 C2 C1 N1 -0.2(3) . . . . ?
C8 S1 C9 C16 171.44(15) . . . . ?
C8 S1 C9 C10 43.33(18) . . . . ?
C4 C5 C6 N2 161.5(2) . . . . ?
C16 C17 C18 C19 -0.5(3) . . . . ?
C16 C21 C20 C19 0.5(4) . . . . ?
C16 C9 C10 C11 103.1(3) . . . . ?
C16 C9 C10 C15 -78.5(3) . . . . ?
C17 C16 C21 C20 -1.0(4) . . . . ?
C17 C16 C9 S1 -66.3(2) . . . . ?
C17 C16 C9 C10 61.0(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C21 C16 C17 C18 1.0(3) . . . . ?
C21 C16 C9 S1 114.5(2) . . . . ?
C21 C16 C9 C10 -118.2(2) . . . . ?
C18 C19 C20 C21 0.1(4) . . . . ?
C9 S1 C8 C7 60.75(19) . . . . ?
C9 C16 C17 C18 -178.2(2) . . . . ?
C9 C16 C21 C20 178.2(2) . . . . ?
C9 C10 C11 C12 179.4(3) . . . . ?
C9 C10 C15 C14 -179.3(2) . . . . ?
C10 C11 C12 C13 0.0(5) . . . . ?
C10 C15 C14 C13 0.0(4) . . . . ?
C11 C10 C15 C14 -0.9(4) . . . . ?
C15 C10 C11 C12 0.9(4) . . . . ?
C15 C14 C13 C12 1.0(4) . . . . ?
C14 C13 C12 C11 -0.9(5) . . . . ?
