#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:42:18 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304848 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251736.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_7251736
loop_
_publ_author_name
'Ajibade, Peter A.'
'Andrew, Fartisincha P.'
'Mbuyazi, Thandi B.'
'Papo, Tshephiso R.'
'Rajeshwar, Krishnan'
_publ_section_title
;
 Synthesis, crystal structure and DFT studies of a methylphenyl
 piperazinyl dithiocarbamato zinc(ii) precursor for zinc sulfide
 nanophotocatalysts used for the degradation of trypan blue and rhodamine
 6G dyes.
;
_journal_issue                   2
_journal_name_full               'RSC advances'
_journal_page_first              1848
_journal_page_last               1862
_journal_paper_doi               10.1039/d5ra04748j
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         '0.5(C48 H60 Cu2 N8 S8)'
_chemical_formula_sum            'C24 H30 Cu N4 S4'
_chemical_formula_weight         566.30
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-06-11 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                102.206(3)
_cell_angle_beta                 92.856(2)
_cell_angle_gamma                95.182(2)
_cell_formula_units_Z            4
_cell_length_a                   8.3813(6)
_cell_length_b                   15.7982(11)
_cell_length_c                   19.1584(13)
_cell_measurement_reflns_used    9625
_cell_measurement_temperature    100.05
_cell_measurement_theta_max      25.78
_cell_measurement_theta_min      2.18
_cell_volume                     2463.1(3)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.05
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_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  0.1053
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            176529
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.706
_diffrn_reflns_theta_min         1.326
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.247
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1064 before and 0.0736 after correction.
The Ratio of minimum to maximum transmission is 0.8290.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         15185
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0477
_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)+(0.0366P)²+4.6393P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1062
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10725
_reflns_number_total             15185
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra04748j2.cif
_cod_data_source_block           mo_pa_fa_fc2a
_cod_database_code               7251736
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.835
_shelx_estimated_absorpt_t_min   0.626
_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:
 C19(H19A,H19B), C39(H39A,H39B), C6(H6A,H6B), C5(H5A,H5B), C40(H40A,H40B),
 C28(H28A,H28B), C17(H17A,H17B), C41(H41A,H41B), C38(H38A,H38B), C27(H27A,H27B),
  C18(H18A,H18B), C29(H29A,H29B), C30(H30A,H30B), C16(H16A,H16B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C44(H44), C11(H11), C43(H43), C10(H10), C46(H46), C24(H24), C45(H45),
 C21(H21), C33(H33), C35(H35), C13(H13), C22(H22), C32(H32), C23(H23), C34(H34),
  C12(H12)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C15(H15A,H15B,
 H15C)
;
_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
Cu1 Cu 0.61412(4) 0.46816(2) 0.57004(2) 0.01545(8) Uani 1 1 d . . . . .
Cu2 Cu 0.38664(4) 0.06259(2) 0.45101(2) 0.01507(8) Uani 1 1 d . . . . .
S8 S 0.32458(8) -0.07745(4) 0.46834(3) 0.01537(13) Uani 1 1 d . . . . .
S1 S 0.79917(8) 0.58183(4) 0.55808(3) 0.01647(13) Uani 1 1 d . . . . .
S2 S 0.64572(8) 0.44145(4) 0.44656(3) 0.01543(13) Uani 1 1 d . . . . .
S7 S 0.22968(8) 0.08387(4) 0.54937(4) 0.01620(13) Uani 1 1 d . . . . .
S5 S 0.40660(9) 0.19883(4) 0.42596(4) 0.01786(14) Uani 1 1 d . . . . .
S3 S 0.64586(8) 0.47367(4) 0.69297(3) 0.01615(13) Uani 1 1 d . . . . .
S6 S 0.42704(8) 0.03491(4) 0.32867(4) 0.01690(13) Uani 1 1 d . . . . .
S4 S 0.51501(9) 0.33066(4) 0.57957(4) 0.01807(14) Uani 1 1 d . . . . .
N5 N 0.9702(3) 0.65138(14) 0.31606(12) 0.0150(4) Uani 1 1 d . . . . .
N4 N 0.1337(3) -0.07142(14) 0.57706(12) 0.0156(4) Uani 1 1 d . . . . .
N1 N 0.8769(3) 0.55805(14) 0.42194(11) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.4324(3) 0.18704(14) 0.28579(12) 0.0155(4) Uani 1 1 d . . . . .
N6 N 0.4703(3) 0.21264(14) 0.81663(11) 0.0148(4) Uani 1 1 d . . . . .
N8 N 0.0381(3) -0.16072(14) 0.68556(12) 0.0152(4) Uani 1 1 d . . . . .
N7 N 0.5242(3) 0.28020(14) 0.17923(12) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.5591(3) 0.31389(15) 0.71536(11) 0.0149(4) Uani 1 1 d . . . . .
C9 C 0.9899(3) 0.70459(17) 0.26579(14) 0.0139(5) Uani 1 1 d . . . . .
C4 C 0.2168(3) -0.02711(17) 0.53731(13) 0.0140(5) Uani 1 1 d . . . . .
C42 C 0.0161(3) -0.20260(18) 0.74302(14) 0.0156(5) Uani 1 1 d . . . . .
C1 C 0.7865(3) 0.53112(17) 0.46916(13) 0.0140(5) Uani 1 1 d . . . . .
C44 C 0.0061(3) -0.15597(18) 0.81333(14) 0.0172(5) Uani 1 1 d . . . . .
H44 H 0.025187 -0.094250 0.824315 0.021 Uiso 1 1 calc R U . . .
C19 C 0.3988(3) 0.18772(17) 0.74272(14) 0.0157(5) Uani 1 1 d . . . . .
H19A H 0.295934 0.213459 0.739560 0.019 Uiso 1 1 calc R U . . .
H19B H 0.376038 0.123593 0.728551 0.019 Uiso 1 1 calc R U . . .
C11 C 1.0562(3) 0.79131(17) 0.28647(15) 0.0167(5) Uani 1 1 d . . . . .
H11 H 1.079834 0.816846 0.335852 0.020 Uiso 1 1 calc R U . . .
C39 C 0.1110(3) -0.16680(17) 0.56220(14) 0.0170(5) Uani 1 1 d . . . . .
H39A H 0.185935 -0.190743 0.526572 0.020 Uiso 1 1 calc R U . . .
H39B H -0.000011 -0.187412 0.541733 0.020 Uiso 1 1 calc R U . . .
C6 C 0.8751(3) 0.51360(17) 0.34664(14) 0.0180(5) Uani 1 1 d . . . . .
H6A H 0.787623 0.465255 0.335837 0.022 Uiso 1 1 calc R U . . .
H6B H 0.978079 0.488510 0.337673 0.022 Uiso 1 1 calc R U . . .
C3 C 0.4221(3) 0.14591(17) 0.33914(14) 0.0141(5) Uani 1 1 d . . . . .
C43 C -0.0034(3) -0.29348(18) 0.73099(15) 0.0187(5) Uani 1 1 d . . . . .
H43 H 0.009747 -0.326921 0.684607 0.022 Uiso 1 1 calc R U . . .
C20 C 0.4082(3) 0.16631(18) 0.86606(14) 0.0157(5) Uani 1 1 d . . . . .
C5 C 0.9993(3) 0.63247(18) 0.43989(14) 0.0184(5) Uani 1 1 d . . . . .
H5A H 1.107083 0.611846 0.434668 0.022 Uiso 1 1 calc R U . . .
H5B H 0.993539 0.662706 0.490395 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9756(4) 0.69577(18) 0.39140(15) 0.0196(6) Uani 1 1 d . . . . .
C40 C 0.0654(3) -0.06610(17) 0.70145(14) 0.0177(5) Uani 1 1 d . . . . .
H40A H 0.176972 -0.047459 0.721924 0.021 Uiso 1 1 calc R U . . .
H40B H -0.008225 -0.041656 0.737528 0.021 Uiso 1 1 calc R U . . .
C28 C 0.4272(3) 0.14290(17) 0.21016(13) 0.0156(5) Uani 1 1 d . . . . .
H28A H 0.317751 0.141777 0.187824 0.019 Uiso 1 1 calc R U . . .
H28B H 0.450877 0.081924 0.206644 0.019 Uiso 1 1 calc R U . . .
C17 C 0.5123(3) 0.21934(17) 0.69230(14) 0.0164(5) Uani 1 1 d . . . . .
H17A H 0.609597 0.188020 0.691064 0.020 Uiso 1 1 calc R U . . .
H17B H 0.459407 0.206267 0.643309 0.020 Uiso 1 1 calc R U . . .
C10 C 0.9503(3) 0.67140(19) 0.19255(15) 0.0192(5) Uani 1 1 d . . . . .
H10 H 0.902168 0.613222 0.176637 0.023 Uiso 1 1 calc R U . . .
C41 C 0.1411(3) -0.19915(18) 0.63035(14) 0.0171(5) Uani 1 1 d . . . . .
H41A H 0.119366 -0.263382 0.619993 0.021 Uiso 1 1 calc R U . . .
H41B H 0.255198 -0.183583 0.648120 0.021 Uiso 1 1 calc R U . . .
C2 C 0.5716(3) 0.36528(17) 0.66936(14) 0.0143(5) Uani 1 1 d . . . . .
C38 C 0.0376(3) -0.03114(18) 0.63425(15) 0.0178(5) Uani 1 1 d . . . . .
H38A H -0.077583 -0.042768 0.617648 0.021 Uiso 1 1 calc R U . . .
H38B H 0.066138 0.032698 0.645575 0.021 Uiso 1 1 calc R U . . .
C27 C 0.4216(3) 0.28132(17) 0.29647(14) 0.0169(5) Uani 1 1 d . . . . .
H27A H 0.439560 0.308667 0.348094 0.020 Uiso 1 1 calc R U . . .
H27B H 0.312802 0.291776 0.279902 0.020 Uiso 1 1 calc R U . . .
C18 C 0.5003(3) 0.30652(17) 0.83884(14) 0.0171(5) Uani 1 1 d . . . . .
H18A H 0.545476 0.322618 0.889167 0.021 Uiso 1 1 calc R U . . .
H18B H 0.397995 0.332789 0.836023 0.021 Uiso 1 1 calc R U . . .
C29 C 0.5454(3) 0.32202(17) 0.25538(14) 0.0170(5) Uani 1 1 d . . . . .
H29A H 0.534393 0.384995 0.261587 0.020 Uiso 1 1 calc R U . . .
H29B H 0.654545 0.315492 0.274455 0.020 Uiso 1 1 calc R U . . .
C31 C 0.5941(3) 0.32676(17) 0.13110(14) 0.0153(5) Uani 1 1 d . . . . .
C46 C -0.0321(3) -0.20019(19) 0.86736(15) 0.0191(5) Uani 1 1 d . . . . .
H46 H -0.038990 -0.167366 0.914572 0.023 Uiso 1 1 calc R U . . .
C30 C 0.5478(3) 0.18812(17) 0.16946(14) 0.0173(5) Uani 1 1 d . . . . .
H30A H 0.658370 0.182194 0.187134 0.021 Uiso 1 1 calc R U . . .
H30B H 0.533935 0.160120 0.117878 0.021 Uiso 1 1 calc R U . . .
C24 C 0.3296(3) 0.15679(18) 0.98478(15) 0.0192(5) Uani 1 1 d . . . . .
H24 H 0.313081 0.185607 1.032252 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6176(3) 0.34175(18) 0.79102(13) 0.0157(5) Uani 1 1 d . . . . .
H16A H 0.631367 0.406151 0.804709 0.019 Uiso 1 1 calc R U . . .
H16B H 0.723556 0.320553 0.798001 0.019 Uiso 1 1 calc R U . . .
C45 C -0.0415(3) -0.33574(18) 0.78521(15) 0.0190(5) Uani 1 1 d . . . . .
H45 H -0.055137 -0.397576 0.774990 0.023 Uiso 1 1 calc R U . . .
C21 C 0.3828(3) 0.07511(18) 0.84732(15) 0.0191(5) Uani 1 1 d . . . . .
H21 H 0.401335 0.045655 0.800281 0.023 Uiso 1 1 calc R U . . .
C47 C -0.0603(3) -0.28996(19) 0.85446(15) 0.0186(5) Uani 1 1 d . . . . .
C14 C 1.0507(3) 0.80771(19) 0.16290(16) 0.0201(6) Uani 1 1 d . . . . .
C33 C 0.6742(3) 0.28752(18) 0.07248(14) 0.0178(5) Uani 1 1 d . . . . .
H33 H 0.691130 0.227807 0.066157 0.021 Uiso 1 1 calc R U . . .
C35 C 0.7295(3) 0.33464(19) 0.02311(15) 0.0206(6) Uani 1 1 d . . . . .
H35 H 0.780968 0.305860 -0.016934 0.025 Uiso 1 1 calc R U . . .
C13 C 1.0882(3) 0.84082(18) 0.23566(15) 0.0197(5) Uani 1 1 d . . . . .
H13 H 1.137027 0.898898 0.251179 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3049(3) 0.06663(19) 0.96613(15) 0.0188(5) Uani 1 1 d . . . . .
C22 C 0.3778(3) 0.20633(18) 0.93606(14) 0.0178(5) Uani 1 1 d . . . . .
H22 H 0.390360 0.268051 0.950387 0.021 Uiso 1 1 calc R U . . .
C8 C 0.8501(3) 0.57592(18) 0.29796(14) 0.0174(5) Uani 1 1 d . . . . .
H8A H 0.857507 0.545565 0.247606 0.021 Uiso 1 1 calc R U . . .
H8B H 0.741457 0.595478 0.302611 0.021 Uiso 1 1 calc R U . . .
C32 C 0.5757(4) 0.41547(18) 0.13887(16) 0.0216(6) Uani 1 1 d . . . . .
H32 H 0.521696 0.444301 0.178050 0.026 Uiso 1 1 calc R U . . .
C23 C 0.3311(3) 0.02741(18) 0.89615(15) 0.0202(6) Uani 1 1 d . . . . .
H23 H 0.312881 -0.034177 0.881418 0.024 Uiso 1 1 calc R U . . .
C34 C 0.6351(4) 0.46167(19) 0.09031(16) 0.0222(6) Uani 1 1 d . . . . .
H34 H 0.623315 0.522112 0.097843 0.027 Uiso 1 1 calc R U . . .
C12 C 0.9805(3) 0.72255(19) 0.14283(15) 0.0203(6) Uani 1 1 d . . . . .
H12 H 0.952097 0.698304 0.093560 0.024 Uiso 1 1 calc R U . . .
C36 C 0.7113(3) 0.42276(19) 0.03099(15) 0.0191(5) Uani 1 1 d . . . . .
C26 C 0.2535(4) 0.01242(19) 1.01874(16) 0.0237(6) Uani 1 1 d . . . . .
H26A H 0.343203 -0.018401 1.031451 0.036 Uiso 1 1 calc R U . . .
H26B H 0.162573 -0.029954 0.996971 0.036 Uiso 1 1 calc R U . . .
H26C H 0.221174 0.050411 1.061951 0.036 Uiso 1 1 calc R U . . .
C48 C -0.1139(4) -0.3374(2) 0.91083(16) 0.0246(6) Uani 1 1 d . . . . .
H48A H -0.092779 -0.298481 0.958177 0.037 Uiso 1 1 calc R U . . .
H48B H -0.054622 -0.388454 0.908806 0.037 Uiso 1 1 calc R U . . .
H48C H -0.229179 -0.356112 0.902258 0.037 Uiso 1 1 calc R U . . .
C37 C 0.7733(4) 0.4745(2) -0.02158(16) 0.0241(6) Uani 1 1 d . . . . .
H37A H 0.826918 0.436831 -0.058603 0.036 Uiso 1 1 calc R U . . .
H37B H 0.850039 0.523174 0.003623 0.036 Uiso 1 1 calc R U . . .
H37C H 0.683374 0.497116 -0.043917 0.036 Uiso 1 1 calc R U . . .
C15 C 1.0857(4) 0.8628(2) 0.10929(17) 0.0281(7) Uani 1 1 d . . . . .
H15A H 1.036083 0.917251 0.122536 0.042 Uiso 1 1 calc R U . . .
H15B H 1.041666 0.831133 0.061610 0.042 Uiso 1 1 calc R U . . .
H15C H 1.202099 0.875868 0.108769 0.042 Uiso 1 1 calc R U . . .
H5C H 0.874(4) 0.723(2) 0.4003(16) 0.017(8) Uiso 1 1 d . . . . .
H5D H 1.062(4) 0.741(2) 0.4034(17) 0.022(8) Uiso 1 1 d . . . . .
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'
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'
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
S1 Cu1 S2 76.46(2) . . ?
S1 Cu1 S2 93.57(2) . 2_666 ?
S1 Cu1 S3 101.63(3) . . ?
S2 Cu1 S2 90.98(2) . 2_666 ?
S3 Cu1 S2 105.01(2) . 2_666 ?
S3 Cu1 S2 164.00(3) . . ?
S4 Cu1 S1 159.04(3) . . ?
S4 Cu1 S2 107.14(3) . 2_666 ?
S4 Cu1 S2 99.44(3) . . ?
S4 Cu1 S3 76.56(2) . . ?
S8 Cu2 S8 90.57(2) . 2_656 ?
S8 Cu2 S7 76.70(2) . . ?
S8 Cu2 S6 101.38(3) . . ?
S7 Cu2 S8 95.04(2) . 2_656 ?
S7 Cu2 S6 154.15(3) . . ?
S5 Cu2 S8 170.83(3) . . ?
S5 Cu2 S8 98.50(3) . 2_656 ?
S5 Cu2 S7 100.97(3) . . ?
S5 Cu2 S6 76.75(3) . . ?
S6 Cu2 S8 110.80(3) . 2_656 ?
Cu2 S8 Cu2 89.43(2) . 2_656 ?
C4 S8 Cu2 84.55(9) . . ?
C4 S8 Cu2 96.32(9) . 2_656 ?
C1 S1 Cu1 85.03(9) . . ?
Cu1 S2 Cu1 89.02(2) . 2_666 ?
C1 S2 Cu1 96.38(9) . 2_666 ?
C1 S2 Cu1 84.07(9) . . ?
C4 S7 Cu2 84.58(9) . . ?
C3 S5 Cu2 85.58(9) . . ?
C2 S3 Cu1 84.40(9) . . ?
C3 S6 Cu2 83.94(9) . . ?
C2 S4 Cu1 85.68(9) . . ?
C9 N5 C7 116.8(2) . . ?
C9 N5 C8 118.0(2) . . ?
C8 N5 C7 112.8(2) . . ?
C4 N4 C39 123.2(2) . . ?
C4 N4 C38 123.5(2) . . ?
C38 N4 C39 112.8(2) . . ?
C1 N1 C6 124.4(2) . . ?
C1 N1 C5 123.8(2) . . ?
C5 N1 C6 111.6(2) . . ?
C3 N3 C28 124.0(2) . . ?
C3 N3 C27 122.0(2) . . ?
C28 N3 C27 113.2(2) . . ?
C20 N6 C19 117.3(2) . . ?
C20 N6 C18 118.1(2) . . ?
C18 N6 C19 110.3(2) . . ?
C42 N8 C40 118.3(2) . . ?
C42 N8 C41 117.2(2) . . ?
C40 N8 C41 111.0(2) . . ?
C31 N7 C29 116.9(2) . . ?
C31 N7 C30 117.6(2) . . ?
C30 N7 C29 109.8(2) . . ?
C2 N2 C17 122.2(2) . . ?
C2 N2 C16 123.2(2) . . ?
C16 N2 C17 113.7(2) . . ?
C11 C9 N5 121.5(2) . . ?
C11 C9 C10 117.2(2) . . ?
C10 C9 N5 121.3(2) . . ?
S7 C4 S8 114.13(15) . . ?
N4 C4 S8 122.2(2) . . ?
N4 C4 S7 123.7(2) . . ?
C44 C42 N8 122.1(2) . . ?
C43 C42 N8 120.5(2) . . ?
C43 C42 C44 117.3(2) . . ?
S1 C1 S2 114.19(15) . . ?
N1 C1 S1 123.1(2) . . ?
N1 C1 S2 122.7(2) . . ?
C42 C44 H44 119.9 . . ?
C46 C44 C42 120.2(3) . . ?
C46 C44 H44 119.9 . . ?
N6 C19 H19A 109.6 . . ?
N6 C19 H19B 109.6 . . ?
N6 C19 C17 110.2(2) . . ?
H19A C19 H19B 108.1 . . ?
C17 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
C9 C11 H11 119.5 . . ?
C13 C11 C9 120.9(3) . . ?
C13 C11 H11 119.5 . . ?
N4 C39 H39A 109.6 . . ?
N4 C39 H39B 109.6 . . ?
N4 C39 C41 110.4(2) . . ?
H39A C39 H39B 108.1 . . ?
C41 C39 H39A 109.6 . . ?
C41 C39 H39B 109.6 . . ?
N1 C6 H6A 109.4 . . ?
N1 C6 H6B 109.4 . . ?
N1 C6 C8 110.9(2) . . ?
H6A C6 H6B 108.0 . . ?
C8 C6 H6A 109.4 . . ?
C8 C6 H6B 109.4 . . ?
S5 C3 S6 113.53(15) . . ?
N3 C3 S5 122.8(2) . . ?
N3 C3 S6 123.7(2) . . ?
C42 C43 H43 119.3 . . ?
C45 C43 C42 121.4(3) . . ?
C45 C43 H43 119.3 . . ?
C21 C20 N6 119.7(2) . . ?
C21 C20 C22 117.0(2) . . ?
C22 C20 N6 123.2(2) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 C7 110.8(2) . . ?
H5A C5 H5B 108.1 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
N5 C7 C5 110.8(2) . . ?
N5 C7 H5C 108.6(18) . . ?
N5 C7 H5D 111.5(19) . . ?
C5 C7 H5C 110.8(18) . . ?
C5 C7 H5D 108(2) . . ?
H5C C7 H5D 108(3) . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
N8 C40 C38 110.9(2) . . ?
H40A C40 H40B 108.0 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
N3 C28 H28A 109.3 . . ?
N3 C28 H28B 109.3 . . ?
N3 C28 C30 111.8(2) . . ?
H28A C28 H28B 107.9 . . ?
C30 C28 H28A 109.3 . . ?
C30 C28 H28B 109.3 . . ?
N2 C17 C19 111.0(2) . . ?
N2 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C19 C17 H17A 109.4 . . ?
C19 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C9 C10 H10 119.6 . . ?
C12 C10 C9 120.9(3) . . ?
C12 C10 H10 119.6 . . ?
N8 C41 C39 110.8(2) . . ?
N8 C41 H41A 109.5 . . ?
N8 C41 H41B 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
S4 C2 S3 113.16(15) . . ?
N2 C2 S3 123.6(2) . . ?
N2 C2 S4 123.2(2) . . ?
N4 C38 C40 111.4(2) . . ?
N4 C38 H38A 109.3 . . ?
N4 C38 H38B 109.3 . . ?
C40 C38 H38A 109.3 . . ?
C40 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
N3 C27 H27A 109.6 . . ?
N3 C27 H27B 109.6 . . ?
N3 C27 C29 110.4(2) . . ?
H27A C27 H27B 108.1 . . ?
C29 C27 H27A 109.6 . . ?
C29 C27 H27B 109.6 . . ?
N6 C18 H18A 109.6 . . ?
N6 C18 H18B 109.6 . . ?
N6 C18 C16 110.3(2) . . ?
H18A C18 H18B 108.1 . . ?
C16 C18 H18A 109.6 . . ?
C16 C18 H18B 109.6 . . ?
N7 C29 C27 110.3(2) . . ?
N7 C29 H29A 109.6 . . ?
N7 C29 H29B 109.6 . . ?
C27 C29 H29A 109.6 . . ?
C27 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C33 C31 N7 123.1(2) . . ?
C33 C31 C32 117.2(2) . . ?
C32 C31 N7 119.6(2) . . ?
C44 C46 H46 118.8 . . ?
C47 C46 C44 122.4(3) . . ?
C47 C46 H46 118.8 . . ?
N7 C30 C28 110.2(2) . . ?
N7 C30 H30A 109.6 . . ?
N7 C30 H30B 109.6 . . ?
C28 C30 H30A 109.6 . . ?
C28 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C25 C24 H24 119.0 . . ?
C25 C24 C22 122.0(3) . . ?
C22 C24 H24 119.0 . . ?
N2 C16 C18 110.9(2) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C18 C16 H16A 109.5 . . ?
C18 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C43 C45 H45 119.1 . . ?
C43 C45 C47 121.7(3) . . ?
C47 C45 H45 119.1 . . ?
C20 C21 H21 119.5 . . ?
C23 C21 C20 121.1(3) . . ?
C23 C21 H21 119.5 . . ?
C46 C47 C45 116.9(3) . . ?
C46 C47 C48 122.6(3) . . ?
C45 C47 C48 120.5(3) . . ?
C13 C14 C15 120.8(3) . . ?
C12 C14 C13 116.9(3) . . ?
C12 C14 C15 122.3(3) . . ?
C31 C33 H33 119.5 . . ?
C35 C33 C31 121.0(3) . . ?
C35 C33 H33 119.5 . . ?
C33 C35 H35 119.2 . . ?
C36 C35 C33 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
C11 C13 H13 119.0 . . ?
C14 C13 C11 121.9(3) . . ?
C14 C13 H13 119.0 . . ?
C24 C25 C23 116.9(3) . . ?
C24 C25 C26 122.3(3) . . ?
C23 C25 C26 120.8(3) . . ?
C20 C22 H22 119.6 . . ?
C24 C22 C20 120.8(3) . . ?
C24 C22 H22 119.6 . . ?
N5 C8 C6 110.9(2) . . ?
N5 C8 H8A 109.5 . . ?
N5 C8 H8B 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C31 C32 H32 119.5 . . ?
C34 C32 C31 121.0(3) . . ?
C34 C32 H32 119.5 . . ?
C21 C23 C25 122.1(3) . . ?
C21 C23 H23 118.9 . . ?
C25 C23 H23 118.9 . . ?
C32 C34 H34 118.9 . . ?
C32 C34 C36 122.2(3) . . ?
C36 C34 H34 118.9 . . ?
C10 C12 H12 119.0 . . ?
C14 C12 C10 122.1(3) . . ?
C14 C12 H12 119.0 . . ?
C35 C36 C37 122.0(3) . . ?
C34 C36 C35 116.9(3) . . ?
C34 C36 C37 121.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 2.3215(7) . ?
Cu1 S2 2.7510(8) 2_666 ?
Cu1 S2 2.3463(7) . ?
Cu1 S3 2.3391(7) . ?
Cu1 S4 2.3018(8) . ?
Cu2 S8 2.3227(7) . ?
Cu2 S8 2.7698(8) 2_656 ?
Cu2 S7 2.3354(7) . ?
Cu2 S5 2.2957(8) . ?
Cu2 S6 2.3392(7) . ?
S8 C4 1.732(3) . ?
S1 C1 1.716(3) . ?
S2 C1 1.725(3) . ?
S7 C4 1.712(3) . ?
S5 C3 1.714(3) . ?
S3 C2 1.725(3) . ?
S6 C3 1.727(3) . ?
S4 C2 1.720(3) . ?
N5 C9 1.412(3) . ?
N5 C7 1.462(3) . ?
N5 C8 1.459(3) . ?
N4 C4 1.321(3) . ?
N4 C39 1.466(3) . ?
N4 C38 1.463(3) . ?
N1 C1 1.322(3) . ?
N1 C6 1.464(3) . ?
N1 C5 1.459(3) . ?
N3 C3 1.324(3) . ?
N3 C28 1.466(3) . ?
N3 C27 1.472(3) . ?
N6 C19 1.469(3) . ?
N6 C20 1.406(3) . ?
N6 C18 1.449(3) . ?
N8 C42 1.411(3) . ?
N8 C40 1.455(3) . ?
N8 C41 1.466(3) . ?
N7 C29 1.464(3) . ?
N7 C31 1.413(3) . ?
N7 C30 1.460(3) . ?
N2 C17 1.476(3) . ?
N2 C2 1.320(3) . ?
N2 C16 1.468(3) . ?
C9 C11 1.398(4) . ?
C9 C10 1.402(4) . ?
C42 C44 1.403(4) . ?
C42 C43 1.398(4) . ?
C44 H44 0.9500 . ?
C44 C46 1.400(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C17 1.516(4) . ?
C11 H11 0.9500 . ?
C11 C13 1.393(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C41 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.513(4) . ?
C43 H43 0.9500 . ?
C43 C45 1.384(4) . ?
C20 C21 1.403(4) . ?
C20 C22 1.403(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C7 1.521(4) . ?
C7 H5C 1.00(3) . ?
C7 H5D 0.96(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C38 1.520(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C30 1.524(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C12 1.392(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C29 1.512(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C16 1.523(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C33 1.397(4) . ?
C31 C32 1.401(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.383(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(4) . ?
C24 C22 1.392(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C45 H45 0.9500 . ?
C45 C47 1.394(4) . ?
C21 H21 0.9500 . ?
C21 C23 1.382(4) . ?
C47 C48 1.503(4) . ?
C14 C13 1.391(4) . ?
C14 C12 1.385(4) . ?
C14 C15 1.503(4) . ?
C33 H33 0.9500 . ?
C33 C35 1.394(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C13 H13 0.9500 . ?
C25 C23 1.390(4) . ?
C25 C26 1.509(4) . ?
C22 H22 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C34 1.383(4) . ?
C23 H23 0.9500 . ?
C34 H34 0.9500 . ?
C34 C36 1.387(4) . ?
C12 H12 0.9500 . ?
C36 C37 1.509(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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 C1 S2 4.50(13) . . . . ?
Cu1 S1 C1 N1 -175.3(2) . . . . ?
Cu1 S2 C1 S1 83.88(14) 2_666 . . . ?
Cu1 S2 C1 S1 -4.46(13) . . . . ?
Cu1 S2 C1 N1 175.3(2) . . . . ?
Cu1 S2 C1 N1 -96.3(2) 2_666 . . . ?
Cu1 S3 C2 S4 -4.09(12) . . . . ?
Cu1 S3 C2 N2 175.9(2) . . . . ?
Cu1 S4 C2 S3 4.14(12) . . . . ?
Cu1 S4 C2 N2 -175.9(2) . . . . ?
Cu2 S8 C4 S7 -1.98(12) . . . . ?
Cu2 S8 C4 S7 86.83(13) 2_656 . . . ?
Cu2 S8 C4 N4 -92.6(2) 2_656 . . . ?
Cu2 S8 C4 N4 178.6(2) . . . . ?
Cu2 S7 C4 S8 1.97(12) . . . . ?
Cu2 S7 C4 N4 -178.6(2) . . . . ?
Cu2 S5 C3 S6 -4.11(13) . . . . ?
Cu2 S5 C3 N3 177.1(2) . . . . ?
Cu2 S6 C3 S5 4.04(12) . . . . ?
Cu2 S6 C3 N3 -177.2(2) . . . . ?
N5 C9 C11 C13 174.3(2) . . . . ?
N5 C9 C10 C12 -175.5(2) . . . . ?
N4 C39 C41 N8 56.0(3) . . . . ?
N1 C6 C8 N5 54.9(3) . . . . ?
N1 C5 C7 N5 -54.5(3) . . . . ?
N3 C28 C30 N7 -53.9(3) . . . . ?
N3 C27 C29 N7 57.2(3) . . . . ?
N6 C19 C17 N2 -54.7(3) . . . . ?
N6 C20 C21 C23 176.0(3) . . . . ?
N6 C20 C22 C24 -174.4(3) . . . . ?
N6 C18 C16 N2 55.4(3) . . . . ?
N8 C42 C44 C46 173.4(2) . . . . ?
N8 C42 C43 C45 -173.2(2) . . . . ?
N8 C40 C38 N4 -54.1(3) . . . . ?
N7 C31 C33 C35 174.6(3) . . . . ?
N7 C31 C32 C34 -176.4(3) . . . . ?
C9 N5 C7 C5 -164.3(2) . . . . ?
C9 N5 C8 C6 164.5(2) . . . . ?
C9 C11 C13 C14 2.4(4) . . . . ?
C9 C10 C12 C14 0.1(4) . . . . ?
C4 N4 C39 C41 133.8(3) . . . . ?
C4 N4 C38 C40 -134.7(3) . . . . ?
C42 N8 C40 C38 -163.3(2) . . . . ?
C42 N8 C41 C39 161.5(2) . . . . ?
C42 C44 C46 C47 0.4(4) . . . . ?
C42 C43 C45 C47 -0.8(4) . . . . ?
C1 N1 C6 C8 127.5(3) . . . . ?
C1 N1 C5 C7 -127.8(3) . . . . ?
C44 C42 C43 C45 4.1(4) . . . . ?
C44 C46 C47 C45 3.0(4) . . . . ?
C44 C46 C47 C48 -175.1(3) . . . . ?
C19 N6 C20 C21 46.3(3) . . . . ?
C19 N6 C20 C22 -137.5(3) . . . . ?
C19 N6 C18 C16 -61.0(3) . . . . ?
C11 C9 C10 C12 1.8(4) . . . . ?
C39 N4 C4 S8 -6.6(4) . . . . ?
C39 N4 C4 S7 174.1(2) . . . . ?
C39 N4 C38 C40 53.0(3) . . . . ?
C6 N1 C1 S1 176.6(2) . . . . ?
C6 N1 C1 S2 -3.2(4) . . . . ?
C6 N1 C5 C7 56.3(3) . . . . ?
C3 N3 C28 C30 -139.4(3) . . . . ?
C3 N3 C27 C29 137.8(3) . . . . ?
C43 C42 C44 C46 -3.9(4) . . . . ?
C43 C45 C47 C46 -2.8(4) . . . . ?
C43 C45 C47 C48 175.3(3) . . . . ?
C20 N6 C19 C17 -160.1(2) . . . . ?
C20 N6 C18 C16 160.3(2) . . . . ?
C20 C21 C23 C25 -1.3(4) . . . . ?
C5 N1 C1 S1 1.2(4) . . . . ?
C5 N1 C1 S2 -178.6(2) . . . . ?
C5 N1 C6 C8 -56.6(3) . . . . ?
C7 N5 C9 C11 17.9(4) . . . . ?
C7 N5 C9 C10 -165.0(2) . . . . ?
C7 N5 C8 C6 -54.5(3) . . . . ?
C40 N8 C42 C44 5.6(4) . . . . ?
C40 N8 C42 C43 -177.2(2) . . . . ?
C40 N8 C41 C39 -58.4(3) . . . . ?
C28 N3 C3 S5 -172.70(19) . . . . ?
C28 N3 C3 S6 8.6(4) . . . . ?
C28 N3 C27 C29 -52.1(3) . . . . ?
C17 N2 C2 S3 -172.96(19) . . . . ?
C17 N2 C2 S4 7.1(4) . . . . ?
C17 N2 C16 C18 -50.8(3) . . . . ?
C10 C9 C11 C13 -3.0(4) . . . . ?
C41 N8 C42 C44 142.8(3) . . . . ?
C41 N8 C42 C43 -40.0(3) . . . . ?
C41 N8 C40 C38 57.1(3) . . . . ?
C2 N2 C17 C19 -139.7(2) . . . . ?
C2 N2 C16 C18 139.8(3) . . . . ?
C38 N4 C4 S8 -178.1(2) . . . . ?
C38 N4 C4 S7 2.6(4) . . . . ?
C38 N4 C39 C41 -53.8(3) . . . . ?
C27 N3 C3 S5 -3.7(4) . . . . ?
C27 N3 C3 S6 177.64(19) . . . . ?
C27 N3 C28 C30 50.7(3) . . . . ?
C18 N6 C19 C17 60.8(3) . . . . ?
C18 N6 C20 C21 -177.8(2) . . . . ?
C18 N6 C20 C22 -1.6(4) . . . . ?
C29 N7 C31 C33 138.5(3) . . . . ?
C29 N7 C31 C32 -45.4(3) . . . . ?
C29 N7 C30 C28 59.6(3) . . . . ?
C31 N7 C29 C27 160.7(2) . . . . ?
C31 N7 C30 C28 -163.4(2) . . . . ?
C31 C33 C35 C36 1.7(4) . . . . ?
C31 C32 C34 C36 1.8(5) . . . . ?
C30 N7 C29 C27 -61.9(3) . . . . ?
C30 N7 C31 C33 4.5(4) . . . . ?
C30 N7 C31 C32 -179.4(2) . . . . ?
C24 C25 C23 C21 1.4(4) . . . . ?
C16 N2 C17 C19 50.8(3) . . . . ?
C16 N2 C2 S3 -4.4(4) . . . . ?
C16 N2 C2 S4 175.64(19) . . . . ?
C21 C20 C22 C24 2.0(4) . . . . ?
C33 C31 C32 C34 -0.1(4) . . . . ?
C33 C35 C36 C34 -0.1(4) . . . . ?
C33 C35 C36 C37 179.0(3) . . . . ?
C13 C14 C12 C10 -0.8(4) . . . . ?
C25 C24 C22 C20 -1.9(4) . . . . ?
C22 C20 C21 C23 -0.4(4) . . . . ?
C22 C24 C25 C23 0.2(4) . . . . ?
C22 C24 C25 C26 179.7(3) . . . . ?
C8 N5 C9 C11 157.3(2) . . . . ?
C8 N5 C9 C10 -25.6(4) . . . . ?
C8 N5 C7 C5 54.3(3) . . . . ?
C32 C31 C33 C35 -1.5(4) . . . . ?
C32 C34 C36 C35 -1.6(4) . . . . ?
C32 C34 C36 C37 179.3(3) . . . . ?
C12 C14 C13 C11 -0.4(4) . . . . ?
C26 C25 C23 C21 -178.1(3) . . . . ?
C15 C14 C13 C11 179.7(3) . . . . ?
C15 C14 C12 C10 179.1(3) . . . . ?
