#------------------------------------------------------------------------------
#$Date: 2025-03-04 22:16:55 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298265 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/78/7717820.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_7717820
loop_
_publ_author_name
'Ramakant, Girbide Amitkumar'
'Muduli, Gopendra'
'Rai, Rakesh Kumar'
'Prabusankar, Ganesan'
_publ_section_title
;
 Probing the nature of intramolecular (sp³)C-H⋯Cu(I)
 interactions in organo thione copper(I) cages.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3118
_journal_page_last               3126
_journal_paper_doi               10.1039/d4dt03294b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C74 H68 Cu4 I4 N12 S3.98'
_chemical_formula_sum            'C74 H68 Cu4 I4 N12 S3.98'
_chemical_formula_weight         2014.76
_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             2025-01-10
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-10 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                108.219(4)
_cell_angle_beta                 99.996(4)
_cell_angle_gamma                90.325(4)
_cell_formula_units_Z            1
_cell_length_a                   10.1474(12)
_cell_length_b                   14.6541(16)
_cell_length_c                   15.5293(18)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.471
_cell_measurement_theta_min      2.511
_cell_volume                     2155.7(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.281
_diffrn_reflns_theta_min         2.042
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.7218.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic yellowish white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7026
_reflns_number_total             9601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03294b2.cif
_cod_data_source_block           mo_2
_cod_depositor_comments
'Adding full bibliography for 7717819--7717822.cif.'
_cod_database_code               7717820
_shelx_shelxl_version_number     2019/1
_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   0.617
_shelx_estimated_absorpt_t_min   0.546
_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. Others
 Fixed Sof: S2(0.99)
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C15(H15A,H15B), C23(H23A,H23B)
3.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C4(H4), C5(H5), C11(H11), C18(H18), C19(H19), C20(H20),
 C21(H21), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C33(H33),
  C34(H34)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.81282(2) 0.95405(2) 0.19591(2) 0.04836(8) Uani 1 1 d . . . . .
I2 I 0.47221(2) 1.10258(2) 0.29933(2) 0.04603(7) Uani 1 1 d . . . . .
Cu1 Cu 0.73743(4) 1.09773(3) 0.32645(3) 0.04662(11) Uani 1 1 d . . . . .
Cu2 Cu 0.56775(4) 0.92970(3) 0.22058(3) 0.04520(11) Uani 1 1 d . . . . .
S1 S 0.80427(9) 1.25118(5) 0.33140(6) 0.0437(2) Uani 1 1 d . . . . .
S2 S 0.54579(8) 0.82223(6) 0.29997(6) 0.0438(2) Uani 0.99 1 d . . P . .
N3 N 0.8027(3) 1.08384(17) 0.45470(17) 0.0392(6) Uani 1 1 d . . . . .
N2 N 0.9791(2) 1.27140(17) 0.49208(18) 0.0348(6) Uani 1 1 d . . . . .
N1 N 0.8658(2) 1.39825(16) 0.49250(16) 0.0302(5) Uani 1 1 d . . . . .
N4 N 0.3845(2) 0.65842(16) 0.24944(16) 0.0334(6) Uani 1 1 d . . . . .
N5 N 0.2895(2) 0.77166(17) 0.20056(17) 0.0380(6) Uani 1 1 d . . . . .
N6 N 0.4376(3) 0.88395(18) 0.09487(17) 0.0416(6) Uani 1 1 d . . . . .
C7 C 0.9239(3) 1.1150(2) 0.5056(2) 0.0371(7) Uani 1 1 d . . . . .
C16 C 0.9644(3) 1.1012(2) 0.5900(2) 0.0413(8) Uani 1 1 d . . . . .
H16 H 1.050312 1.124162 0.624571 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8778(4) 1.0536(2) 0.6230(2) 0.0510(9) Uani 1 1 d . . . . .
H3 H 0.904035 1.042539 0.679833 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7519(4) 1.0224(2) 0.5710(2) 0.0499(9) Uani 1 1 d . . . . .
H4 H 0.689883 0.990788 0.592320 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7186(3) 1.0383(2) 0.4879(2) 0.0471(8) Uani 1 1 d . . . . .
H5 H 0.632894 1.016213 0.452416 0.056 Uiso 1 1 calc R U . . .
C6 C 1.0127(3) 1.1710(2) 0.4687(2) 0.0414(8) Uani 1 1 d . . . . .
H6A H 1.106838 1.167557 0.495180 0.050 Uiso 1 1 calc R U . . .
H6B H 1.001145 1.142530 0.401591 0.050 Uiso 1 1 calc R U . . .
C1 C 0.8825(3) 1.3067(2) 0.4407(2) 0.0323(7) Uani 1 1 d . . . . .
C8 C 0.2495(3) 0.5469(2) 0.5285(2) 0.0320(6) Uani 1 1 d . . . . .
H8A H 0.218012 0.491778 0.544132 0.038 Uiso 1 1 calc R U . . .
H8B H 0.311673 0.587972 0.582538 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3232(3) 0.51110(19) 0.4494(2) 0.0293(6) Uani 1 1 d . . . . .
C10 C 0.3415(3) 0.41260(19) 0.4146(2) 0.0309(6) Uani 1 1 d . . . . .
C11 C 0.4097(3) 0.3810(2) 0.3420(2) 0.0351(7) Uani 1 1 d . . . . .
H11 H 0.424754 0.315147 0.320150 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4566(3) 0.4417(2) 0.3000(2) 0.0342(7) Uani 1 1 d . . . . .
C13 C 0.5226(4) 0.3975(2) 0.2179(2) 0.0517(9) Uani 1 1 d . . . . .
H13A H 0.615404 0.422358 0.232076 0.077 Uiso 1 1 calc R U . . .
H13B H 0.475760 0.413662 0.165114 0.077 Uiso 1 1 calc R U . . .
H13C H 0.519207 0.328117 0.203696 0.077 Uiso 1 1 calc R U . . .
C14 C 0.4387(3) 0.54000(19) 0.3342(2) 0.0305(6) Uani 1 1 d . . . . .
C15 C 0.4892(3) 0.6077(2) 0.2897(2) 0.0360(7) Uani 1 1 d . . . . .
H15A H 0.554483 0.655350 0.336001 0.043 Uiso 1 1 calc R U . . .
H15B H 0.536123 0.570864 0.241075 0.043 Uiso 1 1 calc R U . . .
C2 C 0.4037(3) 0.7503(2) 0.2482(2) 0.0346(7) Uani 1 1 d . . . . .
C17 C 0.1969(3) 0.6923(2) 0.1699(2) 0.0414(7) Uani 1 1 d . . . . .
C18 C 0.0675(4) 0.6796(3) 0.1207(3) 0.0572(9) Uani 1 1 d . . . . .
H18 H 0.025453 0.729206 0.102343 0.069 Uiso 1 1 calc R U . . .
C19 C 0.0033(4) 0.5907(3) 0.1001(3) 0.0645(11) Uani 1 1 d . . . . .
H19 H -0.085359 0.579404 0.067183 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0658(4) 0.5167(3) 0.1265(3) 0.0625(11) Uani 1 1 d . . . . .
H20 H 0.019769 0.455952 0.108866 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1924(3) 0.5307(2) 0.1774(2) 0.0489(8) Uani 1 1 d . . . . .
H21 H 0.233627 0.481013 0.196220 0.059 Uiso 1 1 calc R U . . .
C22 C 0.2579(3) 0.6198(2) 0.2002(2) 0.0387(7) Uani 1 1 d . . . . .
C23 C 0.2662(3) 0.8611(2) 0.1787(2) 0.0422(8) Uani 1 1 d . . . . .
H23A H 0.315934 0.914931 0.229013 0.051 Uiso 1 1 calc R U . . .
H23B H 0.170595 0.872688 0.173964 0.051 Uiso 1 1 calc R U . . .
C24 C 0.3090(3) 0.8582(2) 0.0898(2) 0.0411(8) Uani 1 1 d . . . . .
C25 C 0.4771(4) 0.8837(2) 0.0169(2) 0.0493(8) Uani 1 1 d . . . . .
H25 H 0.567580 0.901089 0.020018 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3934(4) 0.8596(3) -0.0669(2) 0.0573(10) Uani 1 1 d . . . . .
H26 H 0.425290 0.861550 -0.119712 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2634(5) 0.8328(3) -0.0723(3) 0.0700(12) Uani 1 1 d . . . . .
H27 H 0.203532 0.815204 -0.129106 0.084 Uiso 1 1 calc R U . . .
C28 C 0.2205(4) 0.8318(3) 0.0070(3) 0.0576(10) Uani 1 1 d . . . . .
H28 H 0.130721 0.813209 0.004425 0.069 Uiso 1 1 calc R U . . .
C29 C 1.0269(3) 1.3424(2) 0.5764(2) 0.0359(7) Uani 1 1 d . . . . .
C30 C 0.9556(3) 1.4229(2) 0.5751(2) 0.0328(7) Uani 1 1 d . . . . .
C31 C 0.9874(3) 1.5106(2) 0.6465(2) 0.0405(7) Uani 1 1 d . . . . .
H31 H 0.940911 1.565597 0.645351 0.049 Uiso 1 1 calc R U . . .
C32 C 1.0893(3) 1.5128(2) 0.7184(2) 0.0468(8) Uani 1 1 d . . . . .
H32 H 1.114131 1.570707 0.767020 0.056 Uiso 1 1 calc R U . . .
C33 C 1.1567(3) 1.4298(3) 0.7202(2) 0.0513(9) Uani 1 1 d . . . . .
H33 H 1.224260 1.432929 0.771001 0.062 Uiso 1 1 calc R U . . .
C34 C 1.1268(3) 1.3439(2) 0.6496(2) 0.0440(8) Uani 1 1 d . . . . .
H34 H 1.172450 1.288664 0.651129 0.053 Uiso 1 1 calc R U . . .
C35 C 0.3749(3) 0.57554(19) 0.4104(2) 0.0295(6) Uani 1 1 d . . . . .
C36 C 0.3623(3) 0.68276(19) 0.4502(2) 0.0357(7) Uani 1 1 d . . . . .
H36A H 0.277693 0.699915 0.421208 0.053 Uiso 1 1 calc R U . . .
H36B H 0.435658 0.717291 0.438675 0.053 Uiso 1 1 calc R U . . .
H36C H 0.365337 0.699795 0.516099 0.053 Uiso 1 1 calc R U . . .
C37 C 0.2893(3) 0.3392(2) 0.4520(2) 0.0414(8) Uani 1 1 d . . . . .
H37A H 0.313572 0.361289 0.518764 0.062 Uiso 1 1 calc R U . . .
H37B H 0.328174 0.278362 0.427387 0.062 Uiso 1 1 calc R U . . .
H37C H 0.192438 0.330766 0.433950 0.062 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'
I I -0.4742 1.8119 '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
Cu2 I1 Cu1 65.701(15) . . ?
Cu1 I2 Cu2 64.332(14) . . ?
I1 Cu1 I2 110.911(17) . . ?
I1 Cu1 Cu2 56.666(14) . . ?
I2 Cu1 Cu2 58.792(14) . . ?
S1 Cu1 I1 115.76(3) . . ?
S1 Cu1 I2 102.04(3) . . ?
S1 Cu1 Cu2 144.08(3) . . ?
N3 Cu1 I1 110.85(7) . . ?
N3 Cu1 I2 108.44(7) . . ?
N3 Cu1 Cu2 106.71(7) . . ?
N3 Cu1 S1 108.32(7) . . ?
I1 Cu2 I2 110.037(16) . . ?
I1 Cu2 Cu1 57.633(14) . . ?
I2 Cu2 Cu1 56.876(14) . . ?
S2 Cu2 I1 113.72(3) . . ?
S2 Cu2 I2 112.39(3) . . ?
S2 Cu2 Cu1 113.72(3) . . ?
N6 Cu2 I1 110.19(8) . . ?
N6 Cu2 I2 100.64(7) . . ?
N6 Cu2 Cu1 136.67(7) . . ?
N6 Cu2 S2 109.08(8) . . ?
C1 S1 Cu1 105.79(10) . . ?
C2 S2 Cu2 108.74(10) . . ?
C7 N3 Cu1 124.3(2) . . ?
C7 N3 C5 118.0(3) . . ?
C5 N3 Cu1 117.7(2) . . ?
C1 N2 C6 125.0(3) . . ?
C1 N2 C29 109.6(2) . . ?
C29 N2 C6 124.8(3) . . ?
C1 N1 C8 123.7(2) . 2_676 ?
C1 N1 C30 109.8(2) . . ?
C30 N1 C8 125.2(2) . 2_676 ?
C2 N4 C15 123.3(2) . . ?
C2 N4 C22 109.9(2) . . ?
C22 N4 C15 126.5(2) . . ?
C2 N5 C17 109.6(2) . . ?
C2 N5 C23 126.5(3) . . ?
C17 N5 C23 123.8(3) . . ?
C24 N6 Cu2 120.7(2) . . ?
C24 N6 C25 117.9(3) . . ?
C25 N6 Cu2 121.3(2) . . ?
N3 C7 C16 122.0(3) . . ?
N3 C7 C6 116.6(3) . . ?
C16 C7 C6 121.3(3) . . ?
C7 C16 H16 120.3 . . ?
C3 C16 C7 119.5(3) . . ?
C3 C16 H16 120.3 . . ?
C16 C3 H3 120.7 . . ?
C16 C3 C4 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
N3 C5 C4 123.0(3) . . ?
N3 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
N2 C6 C7 110.4(2) . . ?
N2 C6 H6A 109.6 . . ?
N2 C6 H6B 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N2 C1 S1 127.0(2) . . ?
N1 C1 S1 125.8(2) . . ?
N1 C1 N2 107.0(2) . . ?
N1 C8 H8A 109.0 2_676 . ?
N1 C8 H8B 109.0 2_676 . ?
N1 C8 C9 112.7(2) 2_676 . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 C35 119.8(3) . . ?
C35 C9 C8 120.9(2) . . ?
C9 C10 C37 123.1(3) . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 C37 118.4(2) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 C10 123.0(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C14 118.7(3) . . ?
C14 C12 C13 123.4(3) . . ?
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 C15 119.6(3) . . ?
C12 C14 C35 120.0(2) . . ?
C35 C14 C15 120.3(2) . . ?
N4 C15 C14 114.4(2) . . ?
N4 C15 H15A 108.7 . . ?
N4 C15 H15B 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N4 C2 S2 124.6(2) . . ?
N5 C2 S2 128.0(2) . . ?
N5 C2 N4 107.3(2) . . ?
N5 C17 C22 107.0(3) . . ?
C18 C17 N5 131.2(3) . . ?
C18 C17 C22 121.8(3) . . ?
C17 C18 H18 121.7 . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 H18 121.7 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.9(4) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 121.1 . . ?
C20 C21 C22 117.8(3) . . ?
C22 C21 H21 121.1 . . ?
N4 C22 C17 106.2(3) . . ?
C21 C22 N4 133.2(3) . . ?
C21 C22 C17 120.6(3) . . ?
N5 C23 H23A 109.1 . . ?
N5 C23 H23B 109.1 . . ?
N5 C23 C24 112.3(2) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
N6 C24 C23 116.9(3) . . ?
N6 C24 C28 121.0(3) . . ?
C28 C24 C23 122.1(3) . . ?
N6 C25 H25 118.2 . . ?
N6 C25 C26 123.7(4) . . ?
C26 C25 H25 118.2 . . ?
C25 C26 H26 120.7 . . ?
C27 C26 C25 118.5(4) . . ?
C27 C26 H26 120.7 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C28 118.9(4) . . ?
C28 C27 H27 120.6 . . ?
C24 C28 C27 120.0(4) . . ?
C24 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 N2 106.2(3) . . ?
C34 C29 N2 132.1(3) . . ?
C34 C29 C30 121.7(3) . . ?
N1 C30 C29 107.3(3) . . ?
N1 C30 C31 131.6(3) . . ?
C29 C30 C31 121.0(3) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.3(3) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C29 C34 H34 121.4 . . ?
C33 C34 C29 117.2(3) . . ?
C33 C34 H34 121.4 . . ?
C9 C35 C36 120.5(2) . . ?
C14 C35 C9 119.9(2) . . ?
C14 C35 C36 119.7(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C37 H37A 109.5 . . ?
C10 C37 H37B 109.5 . . ?
C10 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
I1 Cu1 2.6487(5) . ?
I1 Cu2 2.6200(5) . ?
I2 Cu1 2.6557(6) . ?
I2 Cu2 2.7121(5) . ?
Cu1 Cu2 2.8581(6) . ?
Cu1 S1 2.3192(9) . ?
Cu1 N3 2.060(3) . ?
Cu2 S2 2.3141(9) . ?
Cu2 N6 2.069(3) . ?
S1 C1 1.683(3) . ?
S2 C2 1.699(3) . ?
N3 C7 1.333(4) . ?
N3 C5 1.343(4) . ?
N2 C6 1.459(3) . ?
N2 C1 1.363(4) . ?
N2 C29 1.397(4) . ?
N1 C1 1.360(3) . ?
N1 C8 1.471(3) 2_676 ?
N1 C30 1.381(4) . ?
N4 C15 1.463(3) . ?
N4 C2 1.366(3) . ?
N4 C22 1.391(4) . ?
N5 C2 1.356(4) . ?
N5 C17 1.395(4) . ?
N5 C23 1.465(4) . ?
N6 C24 1.339(4) . ?
N6 C25 1.339(4) . ?
C7 C16 1.380(4) . ?
C7 C6 1.510(4) . ?
C16 H16 0.9400 . ?
C16 C3 1.377(4) . ?
C3 H3 0.9400 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9400 . ?
C4 C5 1.368(5) . ?
C5 H5 0.9400 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 C9 1.505(4) . ?
C9 C10 1.400(4) . ?
C9 C35 1.413(4) . ?
C10 C11 1.384(4) . ?
C10 C37 1.504(4) . ?
C11 H11 0.9400 . ?
C11 C12 1.383(4) . ?
C12 C13 1.510(4) . ?
C12 C14 1.395(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 C15 1.507(4) . ?
C14 C35 1.404(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C17 C18 1.379(5) . ?
C17 C22 1.397(4) . ?
C18 H18 0.9400 . ?
C18 C19 1.371(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.394(5) . ?
C20 H20 0.9400 . ?
C20 C21 1.364(5) . ?
C21 H21 0.9400 . ?
C21 C22 1.376(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 C24 1.505(4) . ?
C24 C28 1.377(5) . ?
C25 H25 0.9400 . ?
C25 C26 1.366(5) . ?
C26 H26 0.9400 . ?
C26 C27 1.355(5) . ?
C27 H27 0.9400 . ?
C27 C28 1.380(5) . ?
C28 H28 0.9400 . ?
C29 C30 1.390(4) . ?
C29 C34 1.380(4) . ?
C30 C31 1.402(4) . ?
C31 H31 0.9400 . ?
C31 C32 1.376(4) . ?
C32 H32 0.9400 . ?
C32 C33 1.405(5) . ?
C33 H33 0.9400 . ?
C33 C34 1.377(5) . ?
C34 H34 0.9400 . ?
C35 C36 1.513(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 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 S1 C1 N2 48.1(3) . . . . ?
Cu1 S1 C1 N1 -135.9(2) . . . . ?
Cu1 N3 C7 C16 -177.9(2) . . . . ?
Cu1 N3 C7 C6 5.2(3) . . . . ?
Cu1 N3 C5 C4 178.2(3) . . . . ?
Cu2 S2 C2 N4 152.2(2) . . . . ?
Cu2 S2 C2 N5 -29.3(3) . . . . ?
Cu2 N6 C24 C23 -1.9(3) . . . . ?
Cu2 N6 C24 C28 177.0(2) . . . . ?
Cu2 N6 C25 C26 -176.0(3) . . . . ?
N3 C7 C16 C3 0.3(4) . . . . ?
N3 C7 C6 N2 82.3(3) . . . . ?
N2 C29 C30 N1 1.4(3) . . . . ?
N2 C29 C30 C31 -174.3(3) . . . . ?
N2 C29 C34 C33 174.4(3) . . . . ?
N1 C8 C9 C10 -124.3(3) 2_676 . . . ?
N1 C8 C9 C35 56.2(3) 2_676 . . . ?
N1 C30 C31 C32 -176.0(3) . . . . ?
N5 C17 C18 C19 179.0(3) . . . . ?
N5 C17 C22 N4 1.0(3) . . . . ?
N5 C17 C22 C21 -177.5(3) . . . . ?
N5 C23 C24 N6 -86.6(3) . . . . ?
N5 C23 C24 C28 94.5(4) . . . . ?
N6 C24 C28 C27 -0.7(5) . . . . ?
N6 C25 C26 C27 -1.1(5) . . . . ?
C7 N3 C5 C4 -0.1(5) . . . . ?
C7 C16 C3 C4 -1.1(5) . . . . ?
C16 C7 C6 N2 -94.6(3) . . . . ?
C16 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 N3 -0.7(5) . . . . ?
C5 N3 C7 C16 0.3(4) . . . . ?
C5 N3 C7 C6 -176.5(3) . . . . ?
C6 N2 C1 S1 -13.7(4) . . . . ?
C6 N2 C1 N1 169.7(2) . . . . ?
C6 N2 C29 C30 -171.3(2) . . . . ?
C6 N2 C29 C34 11.6(5) . . . . ?
C6 C7 C16 C3 177.0(3) . . . . ?
C1 N2 C6 C7 -86.9(3) . . . . ?
C1 N2 C29 C30 0.2(3) . . . . ?
C1 N2 C29 C34 -176.9(3) . . . . ?
C1 N1 C30 C29 -2.5(3) . . . . ?
C1 N1 C30 C31 172.5(3) . . . . ?
C8 N1 C1 S1 18.2(4) 2_676 . . . ?
C8 N1 C1 N2 -165.1(2) 2_676 . . . ?
C8 N1 C30 C29 165.0(2) 2_676 . . . ?
C8 N1 C30 C31 -20.0(5) 2_676 . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C8 C9 C10 C37 0.7(4) . . . . ?
C8 C9 C35 C14 -177.5(2) . . . . ?
C8 C9 C35 C36 2.6(4) . . . . ?
C9 C10 C11 C12 -2.3(4) . . . . ?
C10 C9 C35 C14 3.0(4) . . . . ?
C10 C9 C35 C36 -176.9(2) . . . . ?
C10 C11 C12 C13 -176.6(3) . . . . ?
C10 C11 C12 C14 2.3(4) . . . . ?
C11 C12 C14 C15 179.9(3) . . . . ?
C11 C12 C14 C35 0.5(4) . . . . ?
C12 C14 C15 N4 118.1(3) . . . . ?
C12 C14 C35 C9 -3.0(4) . . . . ?
C12 C14 C35 C36 176.8(3) . . . . ?
C13 C12 C14 C15 -1.3(4) . . . . ?
C13 C12 C14 C35 179.3(3) . . . . ?
C15 N4 C2 S2 -5.2(4) . . . . ?
C15 N4 C2 N5 176.0(2) . . . . ?
C15 N4 C22 C17 -175.8(3) . . . . ?
C15 N4 C22 C21 2.4(5) . . . . ?
C15 C14 C35 C9 177.5(3) . . . . ?
C15 C14 C35 C36 -2.6(4) . . . . ?
C2 N4 C15 C14 146.0(3) . . . . ?
C2 N4 C22 C17 -1.5(3) . . . . ?
C2 N4 C22 C21 176.7(3) . . . . ?
C2 N5 C17 C18 178.7(3) . . . . ?
C2 N5 C17 C22 -0.1(3) . . . . ?
C2 N5 C23 C24 87.9(4) . . . . ?
C17 N5 C2 S2 -179.6(2) . . . . ?
C17 N5 C2 N4 -0.9(3) . . . . ?
C17 N5 C23 C24 -88.2(4) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C17 C22 N4 -178.0(3) . . . . ?
C18 C17 C22 C21 3.5(5) . . . . ?
C18 C19 C20 C21 2.6(6) . . . . ?
C19 C20 C21 C22 -1.4(5) . . . . ?
C20 C21 C22 N4 -179.6(3) . . . . ?
C20 C21 C22 C17 -1.6(5) . . . . ?
C22 N4 C15 C14 -40.4(4) . . . . ?
C22 N4 C2 S2 -179.7(2) . . . . ?
C22 N4 C2 N5 1.5(3) . . . . ?
C22 C17 C18 C19 -2.4(5) . . . . ?
C23 N5 C2 S2 3.8(4) . . . . ?
C23 N5 C2 N4 -177.5(3) . . . . ?
C23 N5 C17 C18 -4.6(5) . . . . ?
C23 N5 C17 C22 176.6(3) . . . . ?
C23 C24 C28 C27 178.1(3) . . . . ?
C24 N6 C25 C26 0.7(5) . . . . ?
C25 N6 C24 C23 -178.7(3) . . . . ?
C25 N6 C24 C28 0.3(4) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C24 0.3(6) . . . . ?
C29 N2 C6 C7 83.2(3) . . . . ?
C29 N2 C1 S1 174.9(2) . . . . ?
C29 N2 C1 N1 -1.7(3) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 N1 C1 S1 -174.0(2) . . . . ?
C30 N1 C1 N2 2.6(3) . . . . ?
C30 C29 C34 C33 -2.3(4) . . . . ?
C30 C31 C32 C33 -1.0(5) . . . . ?
C31 C32 C33 C34 1.8(5) . . . . ?
C32 C33 C34 C29 -0.1(5) . . . . ?
C34 C29 C30 N1 178.9(3) . . . . ?
C34 C29 C30 C31 3.2(4) . . . . ?
C35 C9 C10 C11 -0.4(4) . . . . ?
C35 C9 C10 C37 -179.8(3) . . . . ?
C35 C14 C15 N4 -62.5(4) . . . . ?
C37 C10 C11 C12 177.1(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.928 -0.246 0.000 518.3 106.9 ?
