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#$Date: 2025-05-22 04:14:39 +0300 (Thu, 22 May 2025) $
#$Revision: 299779 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250426.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_7250426
loop_
_publ_author_name
'Saeed, Maham'
'Sharif, Shahzad'
'Shah, Javed Hussain'
'Afzal, Tayyaba Tur Rehman'
'Shahbaz, Muhammad'
'Shehzad, Azhar Mehmood'
'Shahzad, Ayesha'
'Şahin, Onur'
'Shahzad, Sundas'
_publ_section_title
;
 Synergetic interplay of a nitrogen- and sulfur-rich copper bi-linker 2D
 cubic-layered MOF composite with MXene for improved hybrid supercapacitor
 application
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              17130
_journal_page_last               17141
_journal_paper_doi               10.1039/D5RA02060C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C108 H78 Cu3 N12 O42 S6, 18(H2 O)'
_chemical_formula_sum            'C108 H114 Cu3 N12 O60 S6'
_chemical_formula_weight         2923.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2023-11-30 deposited with the CCDC.	2025-05-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.926(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   53.485(6)
_cell_length_b                   11.0654(12)
_cell_length_c                   22.520(2)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.22
_cell_volume                     12183(2)
_computing_cell_refinement       'SAINT(Bruker, 2013)'
_computing_data_collection       'APEX3 (Bruker, 2013)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Mercury (Macrae, 2020)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-3 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       71
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            225002
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.539
_diffrn_reflns_theta_min         0.833
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       block
_exptl_crystal_F_000             6036
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     908
_refine_ls_number_reflns         15367
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0631
_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)+(0.0464P)²+42.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1459
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11405
_reflns_number_total             15367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02060c2.cif
_cod_data_source_block           M-9
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7250426
_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.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.69542(6) 0.3277(3) 0.89053(14) 0.0306(7) Uani 1 1 d . . . . .
H1 H 0.6794 0.3700 0.8832 0.037 Uiso 1 1 calc R U . . .
C2 C 0.71471(6) 0.3166(3) 0.95344(14) 0.0329(7) Uani 1 1 d . . . . .
H2 H 0.7113 0.3493 0.9874 0.039 Uiso 1 1 calc R U . . .
C3 C 0.73927(5) 0.2568(2) 0.96643(12) 0.0221(6) Uani 1 1 d . . . . .
C4 C 0.74279(6) 0.2113(3) 0.91305(14) 0.0342(7) Uani 1 1 d . . . . .
H4 H 0.7590 0.1725 0.9186 0.041 Uiso 1 1 calc R U . . .
C5 C 0.72230(6) 0.2232(3) 0.85165(14) 0.0331(7) Uani 1 1 d . . . . .
H5 H 0.7250 0.1898 0.8168 0.040 Uiso 1 1 calc R U . . .
C6 C 0.63968(6) 0.3455(3) 0.60829(14) 0.0265(6) Uani 1 1 d . . . . .
H6 H 0.6553 0.3920 0.6169 0.032 Uiso 1 1 calc R U . . .
C7 C 0.62004(6) 0.3415(3) 0.54556(14) 0.0279(6) Uani 1 1 d . . . . .
H7 H 0.6227 0.3834 0.5129 0.033 Uiso 1 1 calc R U . . .
C8 C 0.59621(5) 0.2750(2) 0.53090(13) 0.0235(6) Uani 1 1 d . . . . .
C9 C 0.57410(6) 0.2707(3) 0.46418(13) 0.0250(6) Uani 1 1 d . . . . .
C10 C 0.57843(6) 0.3041(3) 0.41012(15) 0.0392(8) Uani 1 1 d . . . . .
H10 H 0.5957 0.3291 0.4146 0.047 Uiso 1 1 calc R U . . .
C11 C 0.55714(7) 0.3006(4) 0.34940(15) 0.0409(8) Uani 1 1 d . . . . .
H11 H 0.5605 0.3259 0.3140 0.049 Uiso 1 1 calc R U . . .
C12 C 0.52827(7) 0.2274(4) 0.39003(18) 0.0581(12) Uani 1 1 d . . . . .
H12 H 0.5112 0.1971 0.3837 0.070 Uiso 1 1 calc R U . . .
C13 C 0.54807(7) 0.2321(4) 0.45260(17) 0.0560(12) Uani 1 1 d . . . . .
H13 H 0.5438 0.2090 0.4871 0.067 Uiso 1 1 calc R U . . .
C14 C 0.59370(6) 0.2149(3) 0.58216(14) 0.0306(7) Uani 1 1 d . . . . .
H14 H 0.5780 0.1704 0.5752 0.037 Uiso 1 1 calc R U . . .
C15 C 0.61450(6) 0.2211(3) 0.64354(14) 0.0296(6) Uani 1 1 d . . . . .
H15 H 0.6125 0.1782 0.6769 0.035 Uiso 1 1 calc R U . . .
C16 C 0.47672(6) 0.0175(2) 0.23390(15) 0.0292(6) Uani 1 1 d . . . . .
H16 H 0.4604 0.0601 0.2224 0.035 Uiso 1 1 calc R U . . .
C17 C 0.47585(6) -0.1072(3) 0.23359(15) 0.0309(7) Uani 1 1 d . . . . .
H17 H 0.4593 -0.1475 0.2225 0.037 Uiso 1 1 calc R U . . .
C18 C 0.5000 -0.1713(3) 0.2500 0.0276(9) Uani 1 2 d S T P . .
C19 C 0.5000 -0.3061(3) 0.2500 0.0305(10) Uani 1 2 d S T P . .
C20 C 0.48277(7) -0.3707(3) 0.27065(18) 0.0401(8) Uani 1 1 d . . . . .
H20 H 0.4708 -0.3305 0.2846 0.048 Uiso 1 1 calc R U . . .
C21 C 0.48356(7) -0.4959(3) 0.27028(18) 0.0468(9) Uani 1 1 d . . . . .
H21 H 0.4721 -0.5386 0.2848 0.056 Uiso 1 1 calc R U . . .
C22 C 0.64451(6) 0.5304(2) 0.73110(14) 0.0242(6) Uani 1 1 d . . . . .
H22 H 0.6281 0.4880 0.7176 0.029 Uiso 1 1 calc R U . . .
C23 C 0.64375(6) 0.6555(2) 0.73017(14) 0.0254(6) Uani 1 1 d . . . . .
H23 H 0.6271 0.6959 0.7159 0.030 Uiso 1 1 calc R U . . .
C24 C 0.66809(6) 0.7200(2) 0.75072(13) 0.0229(6) Uani 1 1 d . . . . .
C25 C 0.66805(6) 0.8540(2) 0.75025(14) 0.0238(6) Uani 1 1 d . . . . .
C26 C 0.65177(7) 0.9193(3) 0.77344(16) 0.0333(7) Uani 1 1 d . . . . .
H26 H 0.6404 0.8796 0.7891 0.040 Uiso 1 1 calc R U . . .
C27 C 0.65266(7) 1.0439(3) 0.77297(16) 0.0326(7) Uani 1 1 d . . . . .
H27 H 0.6422 1.0870 0.7903 0.039 Uiso 1 1 calc R U . . .
C28 C 0.68329(7) 1.0424(3) 0.72533(15) 0.0321(7) Uani 1 1 d . . . . .
H28 H 0.6938 1.0844 0.7079 0.038 Uiso 1 1 calc R U . . .
C29 C 0.68419(7) 0.9179(3) 0.72626(16) 0.0325(7) Uani 1 1 d . . . . .
H29 H 0.6956 0.8771 0.7109 0.039 Uiso 1 1 calc R U . . .
C30 C 0.69235(6) 0.6553(2) 0.77135(15) 0.0269(6) Uani 1 1 d . . . . .
H30 H 0.7090 0.6954 0.7857 0.032 Uiso 1 1 calc R U . . .
C31 C 0.69145(6) 0.5304(2) 0.77038(14) 0.0254(6) Uani 1 1 d . . . . .
H31 H 0.7078 0.4878 0.7839 0.031 Uiso 1 1 calc R U . . .
C32 C 0.72477(6) 0.3342(3) 0.61693(14) 0.0291(6) Uani 1 1 d . . . . .
C33 C 0.74692(6) 0.3735(3) 0.60480(15) 0.0320(7) Uani 1 1 d . . . . .
H33 H 0.7637 0.3877 0.6390 0.038 Uiso 1 1 calc R U . . .
C34 C 0.74367(7) 0.3912(3) 0.54097(16) 0.0328(7) Uani 1 1 d . . . . .
C35 C 0.71842(7) 0.3715(3) 0.49012(16) 0.0363(7) Uani 1 1 d . . . . .
H35 H 0.7162 0.3857 0.4476 0.044 Uiso 1 1 calc R U . . .
C36 C 0.69655(7) 0.3307(3) 0.50265(16) 0.0370(7) Uani 1 1 d . . . . .
C37 C 0.69993(6) 0.3113(3) 0.56661(15) 0.0331(7) Uani 1 1 d . . . . .
H37 H 0.6854 0.2828 0.5753 0.040 Uiso 1 1 calc R U . . .
C38 C 0.76678(7) 0.4351(3) 0.52545(19) 0.0402(8) Uani 1 1 d . . . . .
C39 C 0.66876(8) 0.3065(4) 0.45133(17) 0.0488(9) Uani 1 1 d . . . . .
C40 C 0.60650(6) 0.3287(3) 0.87788(14) 0.0294(6) Uani 1 1 d . . . . .
C41 C 0.58384(6) 0.3618(3) 0.88913(15) 0.0316(7) Uani 1 1 d . . . . .
H41 H 0.5670 0.3730 0.8544 0.038 Uiso 1 1 calc R U . . .
C42 C 0.58626(7) 0.3782(3) 0.95217(16) 0.0331(7) Uani 1 1 d . . . . .
C43 C 0.61162(7) 0.3623(3) 1.00377(15) 0.0350(7) Uani 1 1 d . . . . .
H43 H 0.6135 0.3750 1.0462 0.042 Uiso 1 1 calc R U . . .
C44 C 0.63403(7) 0.3278(3) 0.99212(16) 0.0368(7) Uani 1 1 d . . . . .
C45 C 0.63138(7) 0.3099(3) 0.92857(15) 0.0354(7) Uani 1 1 d . . . . .
H45 H 0.6464 0.2853 0.9206 0.043 Uiso 1 1 calc R U . . .
C46 C 0.56247(7) 0.4163(3) 0.96666(18) 0.0407(8) Uani 1 1 d . . . . .
C47 C 0.66201(8) 0.3071(4) 1.04441(18) 0.0513(10) Uani 1 1 d . . . . .
C48 C 0.55658(7) 0.1850(3) 0.10206(16) 0.0367(7) Uani 1 1 d . . . . .
C49 C 0.58003(7) 0.1468(3) 0.09534(17) 0.0377(8) Uani 1 1 d . . . . .
H49 H 0.5969 0.1512 0.1305 0.045 Uiso 1 1 calc R U . . .
C50 C 0.57821(8) 0.1021(3) 0.03627(17) 0.0398(8) Uani 1 1 d . . . . .
C51 C 0.55301(8) 0.0940(4) -0.01533(18) 0.0477(9) Uani 1 1 d . . . . .
H51 H 0.5518 0.0637 -0.0550 0.057 Uiso 1 1 calc R U . . .
C52 C 0.52972(8) 0.1302(4) -0.00863(17) 0.0496(9) Uani 1 1 d . . . . .
C53 C 0.53152(8) 0.1788(3) 0.05018(18) 0.0454(9) Uani 1 1 d . . . . .
H53 H 0.5159 0.2067 0.0543 0.055 Uiso 1 1 calc R U . . .
C54 C 0.60275(9) 0.0572(3) 0.0270(2) 0.0478(9) Uani 1 1 d . . . . .
C55 C 0.50319(10) 0.1096(6) -0.0658(2) 0.0741(14) Uani 1 1 d . . . . .
Cu1 Cu 0.66811(2) 0.28693(3) 0.74826(2) 0.02272(10) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.26065(4) 0.2500 0.04209(18) Uani 1 2 d S T P . .
N1 N 0.69873(5) 0.28029(19) 0.83962(11) 0.0221(5) Uani 1 1 d . . . . .
N2 N 0.63732(5) 0.28539(19) 0.65748(10) 0.0219(5) Uani 1 1 d . . . . .
N3 N 0.53215(5) 0.2633(2) 0.33877(12) 0.0287(6) Uani 1 1 d . . . . .
N4 N 0.5000 0.0799(3) 0.2500 0.0253(7) Uani 1 2 d S T P . .
N5 N 0.5000 -0.5573(3) 0.2500 0.0423(11) Uani 1 2 d S T P . .
N6 N 0.66791(4) 0.46837(19) 0.75065(11) 0.0211(5) Uani 1 1 d . . . . .
N7 N 0.66789(5) 1.10483(19) 0.74863(11) 0.0244(5) Uani 1 1 d . . . . .
O1 O 0.70153(4) 0.3057(2) 0.69665(10) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.74221(6) 0.1923(3) 0.71573(13) 0.0565(8) Uani 1 1 d . . . . .
O3 O 0.74505(6) 0.4080(3) 0.73589(13) 0.0641(9) Uani 1 1 d . . . . .
O4 O 0.79004(5) 0.4437(3) 0.57699(13) 0.0553(7) Uani 1 1 d . . . . .
H4A H 0.8020 0.4681 0.5661 0.083 Uiso 1 1 calc R U . . .
O5 O 0.76386(6) 0.4621(3) 0.47135(14) 0.0601(8) Uani 1 1 d . . . . .
O6 O 0.66383(6) 0.3636(4) 0.39667(13) 0.0761(10) Uani 1 1 d . . . . .
H6A H 0.6484 0.3471 0.3703 0.114 Uiso 1 1 calc R U . . .
O7 O 0.65246(6) 0.2414(3) 0.46031(14) 0.0716(10) Uani 1 1 d . . . . .
O8 O 0.63095(5) 0.3031(2) 0.79998(11) 0.0371(5) Uani 1 1 d . . . . .
O9 O 0.59083(6) 0.1861(3) 0.78045(13) 0.0642(9) Uani 1 1 d . . . . .
O10 O 0.58692(6) 0.4008(3) 0.75860(13) 0.0661(9) Uani 1 1 d . . . . .
O11 O 0.53933(5) 0.4191(3) 0.91506(14) 0.0625(8) Uani 1 1 d . . . . .
H11A H 0.5270 0.4405 0.9255 0.094 Uiso 1 1 calc DR U . . .
O12 O 0.56490(6) 0.4419(3) 1.02051(14) 0.0617(8) Uani 1 1 d . . . . .
O13 O 0.66653(6) 0.3643(3) 1.09817(13) 0.0706(9) Uani 1 1 d . . . . .
H13A H 0.6821 0.3496 1.1247 0.106 Uiso 1 1 calc R U . . .
O14 O 0.67874(6) 0.2436(3) 1.03532(14) 0.0739(10) Uani 1 1 d . . . . .
O15 O 0.53323(5) 0.2564(3) 0.17798(16) 0.0771(11) Uani 1 1 d . . . . .
O16 O 0.57288(8) 0.1341(4) 0.22413(16) 0.0971(13) Uani 1 1 d . . . . .
O17 O 0.57752(7) 0.3371(3) 0.19610(17) 0.0857(11) Uani 1 1 d . . . . .
O18 O 0.62555(6) 0.0646(3) 0.07943(15) 0.0620(8) Uani 1 1 d . . . . .
H18 H 0.6383 0.0389 0.0716 0.093 Uiso 1 1 calc R U . . .
O19 O 0.60121(7) 0.0158(3) -0.02399(15) 0.0708(9) Uani 1 1 d . . . . .
O20 O 0.50073(8) 0.0496(5) -0.11143(17) 0.1178(17) Uani 1 1 d . . . . .
O21 O 0.48252(7) 0.1576(4) -0.05862(16) 0.1018(14) Uani 1 1 d . . . . .
H21A H 0.4685 0.1443 -0.0910 0.153 Uiso 1 1 calc R U . . .
S1 S 0.72878(2) 0.30871(8) 0.69823(4) 0.03229(18) Uani 1 1 d . . . . .
S2 S 0.60355(2) 0.30400(8) 0.79722(4) 0.03322(18) Uani 1 1 d . . . . .
S3 S 0.55987(2) 0.23564(10) 0.18019(5) 0.0492(3) Uani 1 1 d . . . . .
O22 O 0.61345(8) 0.3126(10) 0.32631(18) 0.181(3) Uani 1 1 d D . . . .
H22B H 0.605(2) 0.373(6) 0.309(6) 0.272 Uiso 1 1 d D U . . .
H22A H 0.605(2) 0.255(7) 0.306(5) 0.272 Uiso 1 1 d D U . . .
O23 O 0.71795(7) 0.3199(8) 0.16132(18) 0.149(3) Uani 1 1 d D . . . .
H23A H 0.7266(19) 0.385(5) 0.178(5) 0.224 Uiso 1 1 d D U . . .
H23B H 0.7283(17) 0.268(6) 0.185(4) 0.224 Uiso 1 1 d D U . . .
O24 O 0.66450(7) 0.9472(4) 0.06601(19) 0.0773(10) Uani 1 1 d D . . . .
H24A H 0.6799(6) 0.974(5) 0.076(3) 0.116 Uiso 1 1 d D U . . .
H24B H 0.6610(11) 0.908(5) 0.0326(19) 0.116 Uiso 1 1 d D U . . .
O25 O 0.78155(7) 0.5315(4) 0.37467(15) 0.0839(12) Uani 1 1 d D . . . .
H25B H 0.7766(12) 0.511(5) 0.4040(19) 0.126 Uiso 1 1 d D U . . .
H25A H 0.7718(11) 0.487(5) 0.3443(19) 0.126 Uiso 1 1 d D U . . .
O26 O 0.82953(7) 0.5505(4) 0.56083(18) 0.0740(10) Uani 1 1 d D . . . .
H26B H 0.8283(10) 0.594(5) 0.530(2) 0.111 Uiso 1 1 d D U . . .
H26A H 0.8454(6) 0.524(5) 0.575(3) 0.111 Uiso 1 1 d D U . . .
O27 O 0.61565(8) 0.9785(4) 0.86993(18) 0.0858(12) Uani 1 1 d D . . . .
H27B H 0.6088(12) 0.977(6) 0.897(2) 0.129 Uiso 1 1 d D U . . .
H27A H 0.6051(11) 1.026(5) 0.842(2) 0.129 Uiso 1 1 d D U . . .
O28 O 0.49703(8) 0.4915(5) 0.9344(3) 0.1266(19) Uani 1 1 d D . . . .
H28B H 0.4916(10) 0.431(4) 0.950(4) 0.190 Uiso 1 1 d D U . . .
H28A H 0.4820(7) 0.522(6) 0.912(3) 0.190 Uiso 1 1 d D U . . .
O29 O 0.44431(7) 0.4177(4) 0.88105(17) 0.0829(11) Uani 1 1 d D . . . .
H29A H 0.4401(9) 0.478(4) 0.899(2) 0.124 Uiso 1 1 d D U . . .
H29B H 0.4347(11) 0.434(5) 0.8420(10) 0.124 Uiso 1 1 d D U . . .
O30 O 0.43843(7) 0.0928(4) 0.83932(15) 0.0776(10) Uani 1 1 d D . . . .
H30B H 0.4402(13) 0.035(3) 0.816(2) 0.116 Uiso 1 1 d D U . . .
H30A H 0.4321(12) 0.147(4) 0.810(2) 0.116 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 120.5(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 116.1(2) . . ?
C4 C3 C3 121.6(3) . 7_657 ?
C2 C3 C3 122.4(3) . 7_657 ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
N2 C6 C7 122.9(3) . . ?
N2 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C14 C8 C7 116.5(2) . . ?
C14 C8 C9 121.3(3) . . ?
C7 C8 C9 122.2(3) . . ?
C13 C9 C10 115.8(3) . . ?
C13 C9 C8 122.0(3) . . ?
C10 C9 C8 122.2(3) . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N3 C11 C10 123.7(3) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 C13 123.9(3) . . ?
N3 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C9 C13 C12 120.3(3) . . ?
C9 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C8 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C8 C14 H14 120.0 . . ?
N2 C15 C14 123.4(3) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N4 C16 C17 122.8(3) . . ?
N4 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C18 119.0(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C17 C18 C17 118.4(4) 2_655 . ?
C17 C18 C19 120.80(18) 2_655 . ?
C17 C18 C19 120.79(18) . . ?
C20 C19 C20 118.0(4) 2_655 . ?
C20 C19 C18 121.0(2) 2_655 . ?
C20 C19 C18 121.0(2) . . ?
C21 C20 C19 119.2(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
N5 C21 C20 122.6(4) . . ?
N5 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
N6 C22 C23 122.4(3) . . ?
N6 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C30 C24 C23 118.0(2) . . ?
C30 C24 C25 121.2(2) . . ?
C23 C24 C25 120.9(2) . . ?
C29 C25 C26 117.9(3) . . ?
C29 C25 C24 120.9(3) . . ?
C26 C25 C24 121.2(3) . . ?
C27 C26 C25 119.3(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N7 C27 C26 122.5(3) . . ?
N7 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N7 C28 C29 122.3(3) . . ?
N7 C28 H28 118.8 . . ?
C29 C28 H28 118.8 . . ?
C28 C29 C25 119.5(3) . . ?
C28 C29 H29 120.2 . . ?
C25 C29 H29 120.2 . . ?
C31 C30 C24 119.3(3) . . ?
C31 C30 H30 120.4 . . ?
C24 C30 H30 120.4 . . ?
N6 C31 C30 122.6(3) . . ?
N6 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C37 C32 C33 120.8(3) . . ?
C37 C32 S1 119.5(2) . . ?
C33 C32 S1 119.7(2) . . ?
C32 C33 C34 119.2(3) . . ?
C32 C33 H33 120.4 . . ?
C34 C33 H33 120.4 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 C38 118.6(3) . . ?
C33 C34 C38 121.3(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.6(3) . . ?
C35 C36 C39 124.0(3) . . ?
C37 C36 C39 116.4(3) . . ?
C32 C37 C36 120.0(3) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
O5 C38 O4 124.3(3) . . ?
O5 C38 C34 122.6(3) . . ?
O4 C38 C34 113.1(3) . . ?
O7 C39 O6 124.0(4) . . ?
O7 C39 C36 122.5(3) . . ?
O6 C39 C36 113.5(3) . . ?
C45 C40 C41 120.9(3) . . ?
C45 C40 S2 118.7(2) . . ?
C41 C40 S2 120.4(2) . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 C46 121.8(3) . . ?
C43 C42 C46 118.7(3) . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(3) . . ?
C43 C44 C47 124.0(3) . . ?
C45 C44 C47 116.0(3) . . ?
C40 C45 C44 119.5(3) . . ?
C40 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
O12 C46 O11 124.5(3) . . ?
O12 C46 C42 122.2(3) . . ?
O11 C46 C42 113.2(3) . . ?
O14 C47 O13 124.4(4) . . ?
O14 C47 C44 121.6(4) . . ?
O13 C47 C44 114.0(3) . . ?
C53 C48 C49 120.2(3) . . ?
C53 C48 S3 121.6(3) . . ?
C49 C48 S3 118.1(3) . . ?
C50 C49 C48 119.9(3) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 C54 118.3(3) . . ?
C49 C50 C54 121.9(3) . . ?
C52 C51 C50 120.5(3) . . ?
C52 C51 H51 119.7 . . ?
C50 C51 H51 119.7 . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 C55 116.5(4) . . ?
C53 C52 C55 123.4(4) . . ?
C48 C53 C52 119.5(3) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
O19 C54 O18 124.0(4) . . ?
O19 C54 C50 122.3(4) . . ?
O18 C54 C50 113.7(3) . . ?
O20 C55 O21 122.5(5) . . ?
O20 C55 C52 124.3(5) . . ?
O21 C55 C52 113.0(4) . . ?
N6 Cu1 N7 177.89(10) . 1_545 ?
N6 Cu1 N2 91.40(9) . . ?
N7 Cu1 N2 89.55(9) 1_545 . ?
N6 Cu1 N1 91.13(9) . . ?
N7 Cu1 N1 87.91(9) 1_545 . ?
N2 Cu1 N1 177.41(9) . . ?
N4 Cu2 N5 180.0 . 1_565 ?
N4 Cu2 N3 90.81(6) . . ?
N5 Cu2 N3 89.19(7) 1_565 . ?
N4 Cu2 N3 90.81(7) . 2_655 ?
N5 Cu2 N3 89.19(6) 1_565 2_655 ?
N3 Cu2 N3 178.37(13) . 2_655 ?
C5 N1 C1 117.0(2) . . ?
C5 N1 Cu1 121.70(19) . . ?
C1 N1 Cu1 121.19(19) . . ?
C15 N2 C6 116.9(2) . . ?
C15 N2 Cu1 121.97(19) . . ?
C6 N2 Cu1 121.04(19) . . ?
C12 N3 C11 116.3(3) . . ?
C12 N3 Cu2 119.1(2) . . ?
C11 N3 Cu2 124.7(2) . . ?
C16 N4 C16 117.9(3) . 2_655 ?
C16 N4 Cu2 121.03(17) . . ?
C16 N4 Cu2 121.03(17) 2_655 . ?
C21 N5 C21 118.5(4) . 2_655 ?
C21 N5 Cu2 120.74(19) . 1_545 ?
C21 N5 Cu2 120.74(19) 2_655 1_545 ?
C22 N6 C31 118.3(2) . . ?
C22 N6 Cu1 121.27(18) . . ?
C31 N6 Cu1 120.41(18) . . ?
C28 N7 C27 118.5(2) . . ?
C28 N7 Cu1 120.7(2) . 1_565 ?
C27 N7 Cu1 120.83(19) . 1_565 ?
C38 O4 H4A 109.5 . . ?
C39 O6 H6A 109.5 . . ?
C46 O11 H11A 109.5 . . ?
C47 O13 H13A 109.5 . . ?
C54 O18 H18 109.5 . . ?
C55 O21 H21A 109.5 . . ?
O3 S1 O1 113.18(16) . . ?
O3 S1 O2 113.72(19) . . ?
O1 S1 O2 111.73(16) . . ?
O3 S1 C32 106.06(16) . . ?
O1 S1 C32 106.22(13) . . ?
O2 S1 C32 105.11(15) . . ?
O10 S2 O8 113.58(17) . . ?
O10 S2 O9 113.8(2) . . ?
O8 S2 O9 111.53(17) . . ?
O10 S2 C40 106.25(16) . . ?
O8 S2 C40 106.81(14) . . ?
O9 S2 C40 104.03(16) . . ?
O17 S3 O15 115.8(2) . . ?
O17 S3 O16 110.5(2) . . ?
O15 S3 O16 109.9(2) . . ?
O17 S3 C48 106.68(19) . . ?
O15 S3 C48 108.59(17) . . ?
O16 S3 C48 104.69(18) . . ?
H22B O22 H22A 108(3) . . ?
H23A O23 H23B 101(3) . . ?
H24A O24 H24B 105(3) . . ?
H25B O25 H25A 101(3) . . ?
H26B O26 H26A 105(3) . . ?
H27B O27 H27A 101(3) . . ?
H28B O28 H28A 99(3) . . ?
H29A O29 H29B 99(3) . . ?
H30B O30 H30A 99(3) . . ?
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
C1 N1 1.336(4) . ?
C1 C2 1.379(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 C3 1.490(5) 7_657 ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 N1 1.336(4) . ?
C5 H5 0.9300 . ?
C6 N2 1.341(4) . ?
C6 C7 1.377(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C14 1.385(4) . ?
C8 C9 1.489(4) . ?
C9 C13 1.376(4) . ?
C9 C10 1.379(4) . ?
C10 C11 1.380(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.325(4) . ?
C11 H11 0.9300 . ?
C12 N3 1.314(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 N2 1.336(4) . ?
C15 H15 0.9300 . ?
C16 N4 1.339(3) . ?
C16 C17 1.381(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9300 . ?
C18 C17 1.386(3) 2_655 ?
C18 C19 1.491(5) . ?
C19 C20 1.387(4) 2_655 ?
C19 C20 1.387(4) . ?
C20 C21 1.386(4) . ?
C20 H20 0.9300 . ?
C21 N5 1.330(4) . ?
C21 H21 0.9300 . ?
C22 N6 1.336(3) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 C30 1.387(4) . ?
C24 C25 1.483(3) . ?
C25 C29 1.384(4) . ?
C25 C26 1.387(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9300 . ?
C27 N7 1.335(4) . ?
C27 H27 0.9300 . ?
C28 N7 1.335(4) . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9300 . ?
C31 N6 1.342(3) . ?
C31 H31 0.9300 . ?
C32 C37 1.376(4) . ?
C32 C33 1.389(4) . ?
C32 S1 1.777(3) . ?
C33 C34 1.390(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(5) . ?
C34 C38 1.495(4) . ?
C35 C36 1.385(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.394(4) . ?
C36 C39 1.491(5) . ?
C37 H37 0.9300 . ?
C38 O5 1.202(4) . ?
C38 O4 1.316(4) . ?
C39 O7 1.210(5) . ?
C39 O6 1.312(5) . ?
C40 C45 1.373(4) . ?
C40 C41 1.385(4) . ?
C40 S2 1.780(3) . ?
C41 C42 1.384(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.394(5) . ?
C42 C46 1.496(5) . ?
C43 C44 1.380(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.394(4) . ?
C44 C47 1.500(5) . ?
C45 H45 0.9300 . ?
C46 O12 1.200(4) . ?
C46 O11 1.310(4) . ?
C47 O14 1.219(5) . ?
C47 O13 1.299(5) . ?
C48 C53 1.377(5) . ?
C48 C49 1.389(5) . ?
C48 S3 1.786(3) . ?
C49 C50 1.385(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.380(5) . ?
C50 C54 1.495(5) . ?
C51 C52 1.374(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.396(5) . ?
C52 C55 1.497(6) . ?
C53 H53 0.9300 . ?
C54 O19 1.208(5) . ?
C54 O18 1.312(5) . ?
C55 O20 1.185(6) . ?
C55 O21 1.294(6) . ?
Cu1 N6 2.009(2) . ?
Cu1 N7 2.015(2) 1_545 ?
Cu1 N2 2.040(2) . ?
Cu1 N1 2.046(2) . ?
Cu2 N4 2.000(3) . ?
Cu2 N5 2.014(3) 1_565 ?
Cu2 N3 2.041(2) . ?
Cu2 N3 2.041(2) 2_655 ?
N4 C16 1.339(3) 2_655 ?
N5 C21 1.330(4) 2_655 ?
N5 Cu2 2.014(3) 1_545 ?
N7 Cu1 2.015(2) 1_565 ?
O1 S1 1.444(2) . ?
O2 S1 1.449(3) . ?
O3 S1 1.444(3) . ?
O4 H4A 0.8200 . ?
O6 H6A 0.8200 . ?
O8 S2 1.441(2) . ?
O9 S2 1.449(3) . ?
O10 S2 1.438(3) . ?
O11 H11A 0.8200 . ?
O13 H13A 0.8200 . ?
O15 S3 1.424(3) . ?
O16 S3 1.472(4) . ?
O17 S3 1.416(3) . ?
O18 H18 0.8200 . ?
O21 H21A 0.8200 . ?
O22 H22B 0.82(2) . ?
O22 H22A 0.81(2) . ?
O23 H23A 0.858(17) . ?
O23 H23B 0.82(2) . ?
O24 H24A 0.819(19) . ?
O24 H24B 0.824(19) . ?
O25 H25B 0.836(19) . ?
O25 H25A 0.831(19) . ?
O26 H26B 0.814(19) . ?
O26 H26A 0.826(19) . ?
O27 H27B 0.840(19) . ?
O27 H27A 0.835(19) . ?
O28 H28B 0.866(19) . ?
O28 H28A 0.825(19) . ?
O29 H29A 0.852(19) . ?
O29 H29B 0.839(19) . ?
O30 H30B 0.853(19) . ?
O30 H30A 0.852(19) . ?
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
_geom_hbond_site_symmetry_A
C4 H4 O23 0.93 2.56 3.191(5) 125.3 7_656
C6 H6 O1 0.93 2.58 3.124(3) 117.8 .
C10 H10 O22 0.93 2.53 3.154(5) 124.5 .
C12 H12 O15 0.93 2.31 3.030(4) 134.3 2_655
C13 H13 O21 0.93 2.60 3.497(5) 163.1 2_655
C14 H14 O30 0.93 2.57 3.220(5) 127.7 2_656
C21 H21 O15 0.93 2.47 3.244(4) 140.2 2_645
C23 H23 O17 0.93 2.53 3.307(4) 141.2 6_566
C27 H27 O8 0.93 2.50 3.243(4) 137.3 1_565
C28 H28 O1 0.93 2.51 3.220(4) 133.0 1_565
O4 H4A O26 0.82 1.77 2.572(4) 163.5 .
O6 H6A O22 0.82 1.76 2.574(5) 169.1 .
O11 H11A O28 0.82 1.79 2.598(4) 170.7 .
O13 H13A O23 0.82 1.78 2.580(4) 162.8 1_556
O18 H18 O24 0.82 1.78 2.576(4) 164.0 1_545
O21 H21A O30 0.82 1.82 2.639(5) 172.2 1_554
O22 H22B O17 0.82(2) 2.39(12) 2.792(5) 111(10) .
O22 H22A O16 0.81(2) 2.36(5) 3.139(8) 162(12) .
O23 H23B O2 0.82(2) 2.20(9) 2.728(4) 122(9) 7_656
O23 H23B S1 0.82(2) 2.83(6) 3.583(4) 153(9) 7_656
O24 H24A O25 0.819(19) 2.01(2) 2.803(5) 163(6) 4_655
O24 H24B O7 0.824(19) 2.23(2) 3.031(5) 164(6) 6_565
O25 H25B O5 0.836(19) 1.97(2) 2.810(4) 178(6) .
O25 H25A O2 0.831(19) 2.35(3) 3.129(5) 157(6) 7_656
O25 H25A O3 0.831(19) 2.55(6) 3.013(4) 116(5) 6_565
O26 H26B O14 0.814(19) 2.15(2) 2.945(5) 164(6) 4_656
O26 H26A O27 0.826(19) 2.01(2) 2.820(5) 167(6) 4_646
O27 H27B O19 0.840(19) 2.01(3) 2.823(4) 161(7) 1_566
O27 H27A O9 0.835(19) 2.19(3) 2.988(5) 160(6) 1_565
O28 H28A O29 0.825(19) 2.18(5) 2.704(6) 122(5) .
O29 H29A O12 0.852(19) 2.13(3) 2.908(4) 151(5) 5_667
O29 H29B O10 0.839(19) 2.12(3) 2.908(4) 157(5) 2_656
O30 H30B O16 0.853(19) 2.07(4) 2.830(6) 147(6) 5_656
O30 H30A O9 0.852(19) 1.95(4) 2.714(4) 148(5) 2_656
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
N1 C1 C2 C3 1.7(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C3 179.7(3) . . . 7_657 ?
C2 C3 C4 C5 -1.9(5) . . . . ?
C3 C3 C4 C5 178.6(3) 7_657 . . . ?
C3 C4 C5 N1 1.7(5) . . . . ?
N2 C6 C7 C8 1.3(5) . . . . ?
C6 C7 C8 C14 -0.1(4) . . . . ?
C6 C7 C8 C9 178.3(3) . . . . ?
C14 C8 C9 C13 15.3(5) . . . . ?
C7 C8 C9 C13 -163.0(3) . . . . ?
C14 C8 C9 C10 -164.1(3) . . . . ?
C7 C8 C9 C10 17.5(5) . . . . ?
C13 C9 C10 C11 1.7(5) . . . . ?
C8 C9 C10 C11 -178.8(3) . . . . ?
C9 C10 C11 N3 -1.8(6) . . . . ?
C10 C9 C13 C12 0.6(6) . . . . ?
C8 C9 C13 C12 -178.9(4) . . . . ?
N3 C12 C13 C9 -3.2(7) . . . . ?
C7 C8 C14 C15 -1.3(4) . . . . ?
C9 C8 C14 C15 -179.7(3) . . . . ?
C8 C14 C15 N2 1.6(5) . . . . ?
N4 C16 C17 C18 -0.6(5) . . . . ?
C16 C17 C18 C17 0.3(2) . . . 2_655 ?
C16 C17 C18 C19 -179.7(2) . . . . ?
C17 C18 C19 C20 -37.4(2) 2_655 . . 2_655 ?
C17 C18 C19 C20 142.6(2) . . . 2_655 ?
C17 C18 C19 C20 142.6(2) 2_655 . . . ?
C17 C18 C19 C20 -37.4(2) . . . . ?
C20 C19 C20 C21 0.4(2) 2_655 . . . ?
C18 C19 C20 C21 -179.6(2) . . . . ?
C19 C20 C21 N5 -0.9(5) . . . . ?
N6 C22 C23 C24 -0.5(5) . . . . ?
C22 C23 C24 C30 0.1(4) . . . . ?
C22 C23 C24 C25 179.9(3) . . . . ?
C30 C24 C25 C29 45.1(4) . . . . ?
C23 C24 C25 C29 -134.7(3) . . . . ?
C30 C24 C25 C26 -135.3(3) . . . . ?
C23 C24 C25 C26 45.0(4) . . . . ?
C29 C25 C26 C27 -1.3(5) . . . . ?
C24 C25 C26 C27 179.1(3) . . . . ?
C25 C26 C27 N7 2.6(5) . . . . ?
N7 C28 C29 C25 2.0(5) . . . . ?
C26 C25 C29 C28 -0.9(5) . . . . ?
C24 C25 C29 C28 178.7(3) . . . . ?
C23 C24 C30 C31 0.4(4) . . . . ?
C25 C24 C30 C31 -179.3(3) . . . . ?
C24 C30 C31 N6 -0.6(5) . . . . ?
C37 C32 C33 C34 0.9(5) . . . . ?
S1 C32 C33 C34 178.9(2) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C33 C34 C38 179.1(3) . . . . ?
C33 C34 C35 C36 -1.9(5) . . . . ?
C38 C34 C35 C36 179.9(3) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C34 C35 C36 C39 -179.7(3) . . . . ?
C33 C32 C37 C36 -1.8(5) . . . . ?
S1 C32 C37 C36 -179.9(3) . . . . ?
C35 C36 C37 C32 0.9(5) . . . . ?
C39 C36 C37 C32 -178.5(3) . . . . ?
C35 C34 C38 O5 5.4(5) . . . . ?
C33 C34 C38 O5 -172.7(3) . . . . ?
C35 C34 C38 O4 -176.2(3) . . . . ?
C33 C34 C38 O4 5.6(5) . . . . ?
C35 C36 C39 O7 159.1(4) . . . . ?
C37 C36 C39 O7 -21.6(6) . . . . ?
C35 C36 C39 O6 -21.8(6) . . . . ?
C37 C36 C39 O6 157.5(4) . . . . ?
C45 C40 C41 C42 1.1(5) . . . . ?
S2 C40 C41 C42 178.6(2) . . . . ?
C40 C41 C42 C43 0.6(5) . . . . ?
C40 C41 C42 C46 178.8(3) . . . . ?
C41 C42 C43 C44 -1.5(5) . . . . ?
C46 C42 C43 C44 -179.7(3) . . . . ?
C42 C43 C44 C45 0.6(5) . . . . ?
C42 C43 C44 C47 -179.3(3) . . . . ?
C41 C40 C45 C44 -1.9(5) . . . . ?
S2 C40 C45 C44 -179.5(3) . . . . ?
C43 C44 C45 C40 1.1(5) . . . . ?
C47 C44 C45 C40 -179.0(3) . . . . ?
C41 C42 C46 O12 -172.7(4) . . . . ?
C43 C42 C46 O12 5.5(5) . . . . ?
C41 C42 C46 O11 6.9(5) . . . . ?
C43 C42 C46 O11 -174.9(3) . . . . ?
C43 C44 C47 O14 157.4(4) . . . . ?
C45 C44 C47 O14 -22.5(6) . . . . ?
C43 C44 C47 O13 -24.0(6) . . . . ?
C45 C44 C47 O13 156.1(4) . . . . ?
C53 C48 C49 C50 -0.1(5) . . . . ?
S3 C48 C49 C50 177.3(3) . . . . ?
C48 C49 C50 C51 -1.1(5) . . . . ?
C48 C49 C50 C54 -178.5(3) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C54 C50 C51 C52 177.8(4) . . . . ?
C50 C51 C52 C53 1.8(6) . . . . ?
C50 C51 C52 C55 -175.8(4) . . . . ?
C49 C48 C53 C52 2.1(6) . . . . ?
S3 C48 C53 C52 -175.2(3) . . . . ?
C51 C52 C53 C48 -2.9(6) . . . . ?
C55 C52 C53 C48 174.5(4) . . . . ?
C51 C50 C54 O19 0.9(5) . . . . ?
C49 C50 C54 O19 178.4(4) . . . . ?
C51 C50 C54 O18 -177.6(3) . . . . ?
C49 C50 C54 O18 -0.1(5) . . . . ?
C51 C52 C55 O20 11.5(8) . . . . ?
C53 C52 C55 O20 -165.9(5) . . . . ?
C51 C52 C55 O21 -172.9(4) . . . . ?
C53 C52 C55 O21 9.6(7) . . . . ?
C4 C5 N1 C1 0.2(5) . . . . ?
C4 C5 N1 Cu1 -176.4(3) . . . . ?
C2 C1 N1 C5 -1.9(5) . . . . ?
C2 C1 N1 Cu1 174.7(2) . . . . ?
C14 C15 N2 C6 -0.5(4) . . . . ?
C14 C15 N2 Cu1 -177.8(2) . . . . ?
C7 C6 N2 C15 -1.0(4) . . . . ?
C7 C6 N2 Cu1 176.3(2) . . . . ?
C13 C12 N3 C11 3.0(6) . . . . ?
C13 C12 N3 Cu2 -176.1(4) . . . . ?
C10 C11 N3 C12 -0.5(5) . . . . ?
C10 C11 N3 Cu2 178.5(3) . . . . ?
C17 C16 N4 C16 0.3(2) . . . 2_655 ?
C17 C16 N4 Cu2 -179.7(2) . . . . ?
C20 C21 N5 C21 0.5(3) . . . 2_655 ?
C20 C21 N5 Cu2 -179.5(3) . . . 1_545 ?
C23 C22 N6 C31 0.4(4) . . . . ?
C23 C22 N6 Cu1 -177.8(2) . . . . ?
C30 C31 N6 C22 0.2(4) . . . . ?
C30 C31 N6 Cu1 178.3(2) . . . . ?
C29 C28 N7 C27 -0.7(5) . . . . ?
C29 C28 N7 Cu1 178.3(3) . . . 1_565 ?
C26 C27 N7 C28 -1.6(5) . . . . ?
C26 C27 N7 Cu1 179.3(3) . . . 1_565 ?
C37 C32 S1 O3 -139.8(3) . . . . ?
C33 C32 S1 O3 42.2(3) . . . . ?
C37 C32 S1 O1 -19.1(3) . . . . ?
C33 C32 S1 O1 162.9(3) . . . . ?
C37 C32 S1 O2 99.5(3) . . . . ?
C33 C32 S1 O2 -78.6(3) . . . . ?
C45 C40 S2 O10 -139.0(3) . . . . ?
C41 C40 S2 O10 43.5(3) . . . . ?
C45 C40 S2 O8 -17.4(3) . . . . ?
C41 C40 S2 O8 165.1(3) . . . . ?
C45 C40 S2 O9 100.7(3) . . . . ?
C41 C40 S2 O9 -76.9(3) . . . . ?
C53 C48 S3 O17 -121.3(3) . . . . ?
C49 C48 S3 O17 61.4(3) . . . . ?
C53 C48 S3 O15 4.2(4) . . . . ?
C49 C48 S3 O15 -173.1(3) . . . . ?
C53 C48 S3 O16 121.6(3) . . . . ?
C49 C48 S3 O16 -55.8(3) . . . . ?
