#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:37:37 +0100 (dom 17 de nov de 2019) $
#$Revision: 230546 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/74/7057415.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_7057415
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Aulakh, Jaspreet K.'
'Sood, Heena'
'Arora, Daljit S.'
'Garcia-Santos, Isabel'
'Kaur, Manpreet'
'Duff, Courtney E.'
'Jasinski, Jerry P.'
_publ_section_title
;
 Synthesis, structures and antimicrobial activity of copper derivatives of
 N-substituted imidazolidine-2-thiones: unusual bio-activity against
 Staphylococcus epidermidis and Enterococcus faecalis
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9886
_journal_paper_doi               10.1039/C8NJ00206A
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_sum            'C46 H50 Br2 Cu2 N4 P2 S2'
_chemical_formula_weight         1071.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-03
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2018-01-05 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                79.123(6)
_cell_angle_beta                 73.321(5)
_cell_angle_gamma                69.953(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1793(5)
_cell_length_b                   10.2484(7)
_cell_length_c                   13.4319(9)
_cell_measurement_reflns_used    4283
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.8090
_cell_measurement_theta_min      3.6240
_cell_volume                     1131.34(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0416
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   95.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925    0.0000  -30.0000 127

#__ type_ start__ end____ width___ exp.time_
  2 omega    8.00   64.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000   60.0000 56

#__ type_ start__ end____ width___ exp.time_
  3 omega  -29.00   42.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -57.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega  -22.00    3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -23.00   65.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  -99.0000 -180.0000 88

#__ type_ start__ end____ width___ exp.time_
  6 omega  -58.00   -3.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -      -23.6487  -77.0000  -90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   63.00   93.00   1.0000    5.1600
omega____ theta____ kappa____ phi______ frames
    -       25.9925  178.0000 -180.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent, Eos, Agilent'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0142636000
_diffrn_orient_matrix_UB_12      0.0674952000
_diffrn_orient_matrix_UB_13      0.0139026000
_diffrn_orient_matrix_UB_21      0.0451634000
_diffrn_orient_matrix_UB_22      -0.0299482000
_diffrn_orient_matrix_UB_23      0.0380921000
_diffrn_orient_matrix_UB_31      0.0702855000
_diffrn_orient_matrix_UB_32      0.0055439000
_diffrn_orient_matrix_UB_33      -0.0377568000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         32.882
_diffrn_reflns_theta_min         3.183
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.907
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0330
_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)+(0.0330P)²+0.1784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6134
_reflns_number_total             7448
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj00206a2.cif
_cod_data_source_block           jpl-130-e
_cod_depositor_comments
'Adding full bibliography for 7057409--7057420.cif.'
_cod_original_cell_volume        1131.33(14)
_cod_database_code               7057415
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         'C28 H35 N4 S2 P Br Cu'
_chemical_oxdiff_usercomment     'Lobana's JPL-130-E Recollect old way'
_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.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_olex2_exptl_crystal_mounting_method 'Nylon Loop'
_olex2_submission_original_sample_id 'JPL 130 E'
_olex2_submission_special_instructions 'No special instructions were received'
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
Br1 Br 0.34323(2) 0.16605(2) 0.45758(2) 0.01871(5) Uani 1 1 d .
Cu1 Cu 0.45953(3) 0.06775(2) 0.61335(2) 0.02001(6) Uani 1 1 d .
S1 S 0.62107(6) 0.18087(5) 0.63961(4) 0.02265(10) Uani 1 1 d .
P1 P 0.28044(5) 0.01914(5) 0.75633(3) 0.01525(9) Uani 1 1 d .
N1 N 0.7827(2) 0.35271(19) 0.51815(14) 0.0256(4) Uani 1 1 d .
N2 N 0.5959(2) 0.33665(18) 0.45476(12) 0.0242(3) Uani 1 1 d .
H2 H 0.5098 0.3178 0.4537 0.029 Uiso 1 1 calc R
C1 C 0.8049(3) 0.4525(3) 0.6647(2) 0.0440(6) Uani 1 1 d .
H1A H 0.7915 0.5441 0.6241 0.066 Uiso 1 1 calc GR
H1B H 0.8754 0.4403 0.7106 0.066 Uiso 1 1 calc GR
H1C H 0.7005 0.4463 0.7070 0.066 Uiso 1 1 calc GR
C2 C 0.8778(2) 0.3393(2) 0.5913(2) 0.0323(5) Uani 1 1 d .
H2A H 0.9857 0.3428 0.5517 0.039 Uiso 1 1 calc R
H2B H 0.8899 0.2472 0.6328 0.039 Uiso 1 1 calc R
C3 C 0.7862(3) 0.4516(2) 0.42302(17) 0.0286(4) Uani 1 1 d .
H3A H 0.8959 0.4347 0.3780 0.034 Uiso 1 1 calc R
H3B H 0.7443 0.5495 0.4404 0.034 Uiso 1 1 calc R
C4 C 0.6768(3) 0.4194(2) 0.37021(16) 0.0269(4) Uani 1 1 d .
H4A H 0.5996 0.5060 0.3467 0.032 Uiso 1 1 calc R
H4B H 0.7391 0.3651 0.3098 0.032 Uiso 1 1 calc R
C5 C 0.6678(2) 0.2933(2) 0.53341(15) 0.0201(4) Uani 1 1 d .
C6 C 0.1472(2) 0.17751(19) 0.81771(13) 0.0171(3) Uani 1 1 d .
C7 C 0.2097(2) 0.2852(2) 0.81137(16) 0.0243(4) Uani 1 1 d .
H7 H 0.3178 0.2754 0.7754 0.029 Uiso 1 1 calc R
C8 C 0.1157(2) 0.4076(2) 0.85721(16) 0.0263(4) Uani 1 1 d .
H8 H 0.1602 0.4801 0.8532 0.032 Uiso 1 1 calc R
C9 C -0.0435(2) 0.4236(2) 0.90891(15) 0.0236(4) Uani 1 1 d .
H9 H -0.1081 0.5072 0.9398 0.028 Uiso 1 1 calc R
C10 C -0.1068(2) 0.3175(2) 0.91492(15) 0.0231(4) Uani 1 1 d .
H10 H -0.2151 0.3280 0.9505 0.028 Uiso 1 1 calc R
C11 C -0.0133(2) 0.1952(2) 0.86927(15) 0.0215(4) Uani 1 1 d .
H11 H -0.0586 0.1232 0.8731 0.026 Uiso 1 1 calc R
C12 C 0.3676(2) -0.0930(2) 0.86153(14) 0.0195(4) Uani 1 1 d .
C13 C 0.3385(3) -0.0519(2) 0.96106(16) 0.0272(4) Uani 1 1 d .
H13 H 0.2685 0.0382 0.9775 0.033 Uiso 1 1 calc R
C14 C 0.4119(3) -0.1431(3) 1.03594(18) 0.0387(6) Uani 1 1 d .
H14 H 0.3926 -0.1147 1.1031 0.046 Uiso 1 1 calc R
C15 C 0.5130(3) -0.2750(3) 1.0127(2) 0.0434(7) Uani 1 1 d .
H15 H 0.5620 -0.3372 1.0642 0.052 Uiso 1 1 calc R
C16 C 0.5426(3) -0.3163(3) 0.9148(2) 0.0401(6) Uani 1 1 d .
H16 H 0.6119 -0.4069 0.8990 0.048 Uiso 1 1 calc R
C17 C 0.4712(2) -0.2256(2) 0.83966(17) 0.0294(5) Uani 1 1 d .
H17 H 0.4932 -0.2542 0.7722 0.035 Uiso 1 1 calc R
C18 C 0.1407(2) -0.06640(19) 0.74675(13) 0.0162(3) Uani 1 1 d .
C19 C 0.0645(2) -0.1387(2) 0.83393(15) 0.0215(4) Uani 1 1 d .
H19 H 0.0924 -0.1514 0.8987 0.026 Uiso 1 1 calc R
C20 C -0.0521(2) -0.1919(2) 0.82588(16) 0.0255(4) Uani 1 1 d .
H20 H -0.1040 -0.2402 0.8853 0.031 Uiso 1 1 calc R
C21 C -0.0923(2) -0.1746(2) 0.73129(17) 0.0275(4) Uani 1 1 d .
H21 H -0.1729 -0.2096 0.7262 0.033 Uiso 1 1 calc R
C22 C -0.0149(2) -0.1060(2) 0.64394(16) 0.0249(4) Uani 1 1 d .
H22 H -0.0414 -0.0956 0.5789 0.030 Uiso 1 1 calc R
C23 C 0.1016(2) -0.0524(2) 0.65151(15) 0.0202(4) Uani 1 1 d .
H23 H 0.1546 -0.0060 0.5914 0.024 Uiso 1 1 calc R
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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 '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_3
Cu1 Br1 Cu1 82.263(11) 2_656
Br1 Cu1 Br1 97.738(11) 2_656
S1 Cu1 Br1 104.618(16) 2_656
S1 Cu1 Br1 115.173(16) .
P1 Cu1 Br1 112.933(17) .
P1 Cu1 Br1 108.956(17) 2_656
P1 Cu1 S1 115.31(2) .
C5 S1 Cu1 111.28(7) .
C6 P1 Cu1 111.77(6) .
C12 P1 Cu1 114.52(6) .
C12 P1 C6 103.83(9) .
C18 P1 Cu1 120.18(6) .
C18 P1 C6 102.73(8) .
C18 P1 C12 101.90(8) .
C2 N1 C3 122.65(17) .
C5 N1 C2 125.65(18) .
C5 N1 C3 111.16(17) .
C4 N2 H2 123.9 .
C5 N2 H2 123.9 .
C5 N2 C4 112.11(16) .
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 112.84(19) .
N1 C2 H2A 109.0 .
N1 C2 H2B 109.0 .
C1 C2 H2A 109.0 .
C1 C2 H2B 109.0 .
H2A C2 H2B 107.8 .
N1 C3 H3A 111.3 .
N1 C3 H3B 111.3 .
N1 C3 C4 102.58(16) .
H3A C3 H3B 109.2 .
C4 C3 H3A 111.3 .
C4 C3 H3B 111.3 .
N2 C4 C3 101.91(17) .
N2 C4 H4A 111.4 .
N2 C4 H4B 111.4 .
C3 C4 H4A 111.4 .
C3 C4 H4B 111.4 .
H4A C4 H4B 109.3 .
N1 C5 S1 124.27(16) .
N2 C5 S1 125.86(14) .
N2 C5 N1 109.86(17) .
C7 C6 P1 117.75(14) .
C7 C6 C11 118.75(17) .
C11 C6 P1 123.50(14) .
C6 C7 H7 119.6 .
C6 C7 C8 120.71(18) .
C8 C7 H7 119.6 .
C7 C8 H8 120.0 .
C9 C8 C7 120.04(19) .
C9 C8 H8 120.0 .
C8 C9 H9 120.2 .
C10 C9 C8 119.58(18) .
C10 C9 H9 120.2 .
C9 C10 H10 119.7 .
C9 C10 C11 120.57(18) .
C11 C10 H10 119.7 .
C6 C11 H11 119.8 .
C10 C11 C6 120.33(18) .
C10 C11 H11 119.8 .
C13 C12 P1 123.84(16) .
C17 C12 P1 117.50(15) .
C17 C12 C13 118.65(18) .
C12 C13 H13 120.0 .
C14 C13 C12 120.1(2) .
C14 C13 H13 120.0 .
C13 C14 H14 119.9 .
C15 C14 C13 120.2(2) .
C15 C14 H14 119.9 .
C14 C15 H15 119.9 .
C16 C15 C14 120.1(2) .
C16 C15 H15 119.9 .
C15 C16 H16 120.0 .
C15 C16 C17 119.9(2) .
C17 C16 H16 120.0 .
C12 C17 H17 119.5 .
C16 C17 C12 121.0(2) .
C16 C17 H17 119.5 .
C19 C18 P1 121.84(14) .
C23 C18 P1 119.02(13) .
C23 C18 C19 119.03(17) .
C18 C19 H19 119.9 .
C20 C19 C18 120.29(18) .
C20 C19 H19 119.9 .
C19 C20 H20 120.0 .
C21 C20 C19 120.06(18) .
C21 C20 H20 120.0 .
C20 C21 H21 119.9 .
C20 C21 C22 120.11(18) .
C22 C21 H21 119.9 .
C21 C22 H22 120.0 .
C21 C22 C23 120.10(19) .
C23 C22 H22 120.0 .
C18 C23 H23 119.8 .
C22 C23 C18 120.38(17) .
C22 C23 H23 119.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.5063(3) .
Br1 Cu1 2.6123(4) 2_656
Cu1 Br1 2.6124(4) 2_656
Cu1 S1 2.3021(6) .
Cu1 P1 2.2421(5) .
S1 C5 1.707(2) .
P1 C6 1.8372(19) .
P1 C12 1.8342(19) .
P1 C18 1.8271(18) .
N1 C2 1.451(3) .
N1 C3 1.473(3) .
N1 C5 1.339(2) .
N2 H2 0.8800 .
N2 C4 1.464(2) .
N2 C5 1.331(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1 C2 1.511(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.532(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C6 C7 1.388(3) .
C6 C11 1.401(2) .
C7 H7 0.9500 .
C7 C8 1.393(3) .
C8 H8 0.9500 .
C8 C9 1.393(3) .
C9 H9 0.9500 .
C9 C10 1.378(3) .
C10 H10 0.9500 .
C10 C11 1.391(3) .
C11 H11 0.9500 .
C12 C13 1.402(3) .
C12 C17 1.393(3) .
C13 H13 0.9500 .
C13 C14 1.394(3) .
C14 H14 0.9500 .
C14 C15 1.385(4) .
C15 H15 0.9500 .
C15 C16 1.382(4) .
C16 H16 0.9500 .
C16 C17 1.386(3) .
C17 H17 0.9500 .
C18 C19 1.403(2) .
C18 C23 1.395(3) .
C19 H19 0.9500 .
C19 C20 1.393(3) .
C20 H20 0.9500 .
C20 C21 1.386(3) .
C21 H21 0.9500 .
C21 C22 1.388(3) .
C22 H22 0.9500 .
C22 C23 1.394(3) .
C23 H23 0.9500 .
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
N2 H2 Br1 0.88 2.51 3.3380(17) 156.5
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
Cu1 S1 C5 N1 -166.71(15)
Cu1 S1 C5 N2 14.26(19)
Cu1 P1 C6 C7 -32.80(16)
Cu1 P1 C6 C11 146.60(14)
Cu1 P1 C12 C13 118.35(15)
Cu1 P1 C12 C17 -60.33(17)
Cu1 P1 C18 C19 158.89(13)
Cu1 P1 C18 C23 -25.01(17)
P1 C6 C7 C8 -179.28(16)
P1 C6 C11 C10 179.33(15)
P1 C12 C13 C14 -178.92(16)
P1 C12 C17 C16 179.67(18)
P1 C18 C19 C20 174.21(15)
P1 C18 C23 C22 -174.40(15)
N1 C3 C4 N2 14.5(2)
C2 N1 C3 C4 176.47(18)
C2 N1 C5 S1 -4.4(3)
C2 N1 C5 N2 174.77(19)
C3 N1 C2 C1 79.9(3)
C3 N1 C5 S1 -176.12(14)
C3 N1 C5 N2 3.0(2)
C4 N2 C5 S1 -173.20(15)
C4 N2 C5 N1 7.6(2)
C5 N1 C2 C1 -91.0(3)
C5 N1 C3 C4 -11.5(2)
C5 N2 C4 C3 -14.2(2)
C6 P1 C12 C13 -3.79(18)
C6 P1 C12 C17 177.52(15)
C6 P1 C18 C19 -76.28(17)
C6 P1 C18 C23 99.83(15)
C6 C7 C8 C9 -0.9(3)
C7 C6 C11 C10 -1.3(3)
C7 C8 C9 C10 0.4(3)
C8 C9 C10 C11 -0.4(3)
C9 C10 C11 C6 0.9(3)
C11 C6 C7 C8 1.3(3)
C12 P1 C6 C7 91.15(16)
C12 P1 C6 C11 -89.45(17)
C12 P1 C18 C19 31.06(18)
C12 P1 C18 C23 -152.83(15)
C12 C13 C14 C15 -0.5(3)
C13 C12 C17 C16 0.9(3)
C13 C14 C15 C16 0.6(4)
C14 C15 C16 C17 0.1(4)
C15 C16 C17 C12 -0.8(4)
C17 C12 C13 C14 -0.3(3)
C18 P1 C6 C7 -162.98(15)
C18 P1 C6 C11 16.42(18)
C18 P1 C12 C13 -110.28(17)
C18 P1 C12 C17 71.03(16)
C18 C19 C20 C21 0.5(3)
C19 C18 C23 C22 1.8(3)
C19 C20 C21 C22 1.0(3)
C20 C21 C22 C23 -1.1(3)
C21 C22 C23 C18 -0.3(3)
C23 C18 C19 C20 -1.9(3)
