#------------------------------------------------------------------------------
#$Date: 2024-07-05 20:39:15 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293202 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/32/7063244.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_7063244
loop_
_publ_author_name
'Cebotari, Diana'
'Calancea, Sergiu'
'Garbuz, Olga'
'Balan, Greta'
'Marrot, Jérôme'
'Shova, Sergiu'
'Guérineau, Vincent'
'Touboul, David'
'Tsapkov, Victor'
'Gulea, Aurelian'
'Floquet, Sébastien'
_publ_section_title
;
 Synthesis, structure and biological properties of a series of
 dicopper(bis-thiosemicarbazone) complexes
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12043
_journal_page_last               12053
_journal_paper_doi               10.1039/D4NJ00342J
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C22 H30 Cu2 N6 O2 S2'
_chemical_formula_sum            'C22 H30 Cu2 N6 O2 S2'
_chemical_formula_weight         601.72
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-07-10
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-06-03 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                93.979(2)
_cell_angle_beta                 111.0990(10)
_cell_angle_gamma                113.0480(10)
_cell_formula_units_Z            4
_cell_length_a                   12.7043(2)
_cell_length_b                   13.4872(3)
_cell_length_c                   17.5847(3)
_cell_measurement_reflns_used    5526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.598267874846563
_cell_measurement_theta_min      1.305157955923132
_cell_volume                     2507.85(9)
_computing_data_reduction
;
DIALS 3.8.0-gdc8ae18-release (Winter, G. et al., 2018) 
dials.scale (Beilsten-Edmands, J. et al., 2020) 
XIA2 3.8.0-g3d57088-dials-3.8 (Winter, G., 2010) 
;
_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      100.15
_diffrn_measured_fraction_theta_full 0.871
_diffrn_measured_fraction_theta_max 0.696
_diffrn_measurement_device_type  'PROXIMA 2A - Synchrotron SOLEIL'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72932
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.871
_diffrn_reflns_Laue_measured_fraction_max 0.696
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23226
_diffrn_reflns_point_group_measured_fraction_full 0.871
_diffrn_reflns_point_group_measured_fraction_max 0.696
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         30.649
_diffrn_reflns_theta_min         1.314
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    2.031
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9708905694910015
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
DIALS 3.8.0-gdc8ae18-release (Winter, G. et al., 2018) 
dials.scale (Beilsten-Edmands, J. et al., 2020) 
XIA2 3.8.0-g3d57088-dials-3.8 (Winter, G., 2010) 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.235
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0640
_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)+(0.0899P)²+10.6102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8820
_reflns_number_total             9980
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj00342j2.cif
_cod_data_source_block           dc289_2_a
_cod_depositor_comments
'Adding full bibliography for 7063243--7063248.cif.'
_cod_original_cell_volume        2507.84(8)
_cod_database_code               7063244
_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   0.942
_shelx_estimated_absorpt_t_min   0.905
_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:
 C13A(H13A,H13B), C13B(H13C,H13D), C2(H2A,H2B), C13C(H13E,H13F), C13D(H13G,
 H13H), C5(H5E,H5F)
2.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C5A(H5A), C7A(H7A), C14A(H14A), N1B(H1B), C5B(H5B), C7B(H7B),
 C14B(H14B), N1C(H1C), C5C(H5C), C7C(H7C), C14C(H14C), N1D(H1D), C5D(H5D),
 C7D(H7D), C14D(H14D)
2.c X=CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H)
2.d Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F), C11C(H11G,H11H,H11I), C3(H3A,H3B,
 H3C), C11D(H11J,H11K,H11L), C11E(H11M,H11N,H11O), C11F(H11P,H11Q,H11R), C6(H6A,
 H6B,H6C)
;
_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 0.22161(5) 0.49517(5) 1.00891(4) 0.01867(16) Uani 1 1 d . . . . .
Cu2 Cu -0.05077(5) 0.44114(5) 0.89963(3) 0.01722(15) Uani 1 1 d . . . . .
Cu3 Cu -0.14289(5) 0.02427(5) 0.34367(4) 0.01921(16) Uani 1 1 d . . . . .
Cu4 Cu 0.11590(5) 0.07273(5) 0.47501(4) 0.01767(15) Uani 1 1 d . . . . .
S1A S 0.40941(10) 0.64222(11) 1.06494(8) 0.0223(3) Uani 1 1 d . . . . .
S1B S -0.16733(10) 0.52818(11) 0.84456(7) 0.0207(3) Uani 1 1 d . . . . .
S1C S -0.31147(11) -0.11580(11) 0.24156(8) 0.0266(3) Uani 1 1 d . . . . .
S1D S 0.23156(10) -0.01685(11) 0.52203(8) 0.0215(3) Uani 1 1 d . . . . .
N1A N 0.6174(4) 0.6190(4) 1.1416(3) 0.0252(9) Uani 1 1 d . . . . .
H1A H 0.651985 0.691887 1.158346 0.030 Uiso 1 1 calc R U . . .
C2A C 0.4895(4) 0.5615(4) 1.0952(3) 0.0214(10) Uani 1 1 d . . . . .
N3A N 0.4398(3) 0.4537(4) 1.0766(3) 0.0215(9) Uani 1 1 d . . . . .
N4A N 0.3102(3) 0.4044(4) 1.0270(3) 0.0206(9) Uani 1 1 d . . . . .
C5A C 0.2605(4) 0.2985(4) 0.9982(3) 0.0203(10) Uani 1 1 d . . . . .
H5A H 0.315573 0.264726 1.014288 0.024 Uiso 1 1 calc R U . . .
C6A C 0.1285(4) 0.2253(4) 0.9437(3) 0.0195(10) Uani 1 1 d . . . . .
C7A C 0.0967(4) 0.1122(4) 0.9214(3) 0.0197(10) Uani 1 1 d . . . . .
H7A H 0.161050 0.089038 0.943157 0.024 Uiso 1 1 calc R U . . .
C8A C -0.0251(4) 0.0323(4) 0.8688(3) 0.0198(10) Uani 1 1 d . . . . .
C9A C 0.0342(4) 0.2621(4) 0.9126(3) 0.0153(9) Uani 1 1 d . . . . .
C10A C -0.0598(4) -0.0912(4) 0.8460(3) 0.0227(10) Uani 1 1 d . . . . .
C11A C 0.0350(5) -0.1213(5) 0.9089(4) 0.0378(15) Uani 1 1 d . . . . .
H11A H 0.117213 -0.083407 0.907081 0.057 Uiso 1 1 calc R U . . .
H11B H 0.005658 -0.201844 0.894453 0.057 Uiso 1 1 calc R U . . .
H11C H 0.043190 -0.097893 0.965577 0.057 Uiso 1 1 calc R U . . .
C11B C -0.0659(6) -0.1215(5) 0.7585(4) 0.0349(13) Uani 1 1 d . . . . .
H11D H -0.129838 -0.105895 0.717321 0.052 Uiso 1 1 calc R U . . .
H11E H -0.088329 -0.200733 0.743488 0.052 Uiso 1 1 calc R U . . .
H11F H 0.016507 -0.077361 0.758661 0.052 Uiso 1 1 calc R U . . .
C11C C -0.1901(5) -0.1631(5) 0.8450(3) 0.0286(11) Uani 1 1 d . . . . .
H11G H -0.187592 -0.143482 0.900591 0.043 Uiso 1 1 calc R U . . .
H11H H -0.210401 -0.241867 0.830985 0.043 Uiso 1 1 calc R U . . .
H11I H -0.254859 -0.149244 0.802878 0.043 Uiso 1 1 calc R U . . .
O12A O 0.0603(3) 0.3683(3) 0.9352(2) 0.0192(7) Uani 1 1 d . . . . .
C13A C 0.6980(4) 0.5631(5) 1.1639(3) 0.0247(11) Uani 1 1 d . . . . .
H13A H 0.781007 0.612021 1.165459 0.030 Uiso 1 1 calc R U . . .
H13B H 0.659825 0.494446 1.119351 0.030 Uiso 1 1 calc R U . . .
C14A C 0.7185(5) 0.5329(5) 1.2470(4) 0.0335(14) Uani 1 1 d . . . . .
H14A H 0.754407 0.591128 1.295647 0.040 Uiso 1 1 calc R U . . .
C15A C 0.6904(6) 0.4323(6) 1.2568(5) 0.0427(16) Uani 1 1 d . . . . .
H15A H 0.654435 0.372022 1.209505 0.051 Uiso 1 1 calc R U . . .
H15B H 0.705982 0.419108 1.311272 0.051 Uiso 1 1 calc R U . . .
N1B N -0.4050(4) 0.4116(4) 0.7293(3) 0.0236(9) Uani 1 1 d . . . . .
H1B H -0.470492 0.349813 0.695183 0.028 Uiso 1 1 calc R U . . .
C2B C -0.2992(4) 0.4039(4) 0.7776(3) 0.0192(10) Uani 1 1 d . . . . .
N3B N -0.3021(3) 0.3058(4) 0.7694(2) 0.0208(9) Uani 1 1 d . . . . .
N4B N -0.1912(3) 0.3045(4) 0.8211(2) 0.0187(8) Uani 1 1 d . . . . .
C5B C -0.1904(4) 0.2096(4) 0.8122(3) 0.0189(10) Uani 1 1 d . . . . .
H5B H -0.266301 0.149789 0.771891 0.023 Uiso 1 1 calc R U . . .
C6B C -0.0884(4) 0.1819(4) 0.8556(3) 0.0178(9) Uani 1 1 d . . . . .
C7B C -0.1140(4) 0.0705(4) 0.8361(3) 0.0191(10) Uani 1 1 d . . . . .
H7B H -0.197213 0.018129 0.798206 0.023 Uiso 1 1 calc R U . . .
C13B C -0.4188(5) 0.5122(5) 0.7293(3) 0.0278(12) Uani 1 1 d . . . . .
H13C H -0.368947 0.561622 0.786658 0.033 Uiso 1 1 calc R U . . .
H13D H -0.508537 0.494314 0.713200 0.033 Uiso 1 1 calc R U . . .
C14B C -0.3745(5) 0.5731(5) 0.6678(4) 0.0389(14) Uani 1 1 d . . . . .
H14B H -0.306358 0.568365 0.659859 0.047 Uiso 1 1 calc R U . . .
C15B C -0.4251(6) 0.6306(6) 0.6261(4) 0.0400(14) Uani 1 1 d . . . . .
H15C H -0.493382 0.636720 0.632819 0.048 Uiso 1 1 calc R U . . .
H15D H -0.393801 0.666560 0.588884 0.048 Uiso 1 1 calc R U . . .
O1 O 0.1081(3) 0.5645(3) 0.9774(2) 0.0193(7) Uani 1 1 d . . . . .
C2 C 0.1502(4) 0.6753(4) 0.9665(3) 0.0206(10) Uani 1 1 d . . . . .
H2A H 0.228834 0.724939 1.016417 0.025 Uiso 1 1 calc R U . . .
H2B H 0.085668 0.700738 0.963174 0.025 Uiso 1 1 calc R U . . .
C3 C 0.1744(5) 0.6855(5) 0.8885(4) 0.0303(12) Uani 1 1 d . . . . .
H3A H 0.239262 0.661745 0.891706 0.045 Uiso 1 1 calc R U . . .
H3B H 0.203428 0.763087 0.884576 0.045 Uiso 1 1 calc R U . . .
H3C H 0.096283 0.638408 0.838581 0.045 Uiso 1 1 calc R U . . .
N1C N -0.5107(4) -0.0860(4) 0.1518(3) 0.0311(11) Uani 1 1 d . . . . .
H1C H -0.544620 -0.158224 0.131282 0.037 Uiso 1 1 calc R U . . .
C2C C -0.3885(4) -0.0338(5) 0.2071(3) 0.0242(11) Uani 1 1 d . . . . .
N3C N -0.3356(4) 0.0768(4) 0.2311(3) 0.0252(10) Uani 1 1 d . . . . .
N4C N -0.2111(4) 0.1212(4) 0.2917(3) 0.0214(9) Uani 1 1 d . . . . .
C5C C -0.1514(4) 0.2279(4) 0.3095(3) 0.0218(10) Uani 1 1 d . . . . .
H5C H -0.197377 0.264938 0.280377 0.026 Uiso 1 1 calc R U . . .
C6C C -0.0221(4) 0.2978(4) 0.3690(3) 0.0206(10) Uani 1 1 d . . . . .
C7C C 0.0221(4) 0.4122(4) 0.3738(3) 0.0221(11) Uani 1 1 d . . . . .
H7C H -0.033954 0.437073 0.338487 0.027 Uiso 1 1 calc R U . . .
C8C C 0.1426(4) 0.4903(4) 0.4273(3) 0.0207(10) Uani 1 1 d . . . . .
C9C C 0.0593(4) 0.2588(4) 0.4218(3) 0.0184(10) Uani 1 1 d . . . . .
C10C C 0.1846(5) 0.6150(5) 0.4338(4) 0.0289(12) Uani 1 1 d . . . . .
C11D C 0.1125(6) 0.6352(6) 0.3492(5) 0.0489(18) Uani 1 1 d . . . . .
H11J H 0.024080 0.610285 0.339345 0.073 Uiso 1 1 calc R U . . .
H11K H 0.116774 0.593324 0.303519 0.073 Uiso 1 1 calc R U . . .
H11L H 0.150932 0.714618 0.351285 0.073 Uiso 1 1 calc R U . . .
C11E C 0.1570(12) 0.6611(8) 0.5012(7) 0.088(4) Uani 1 1 d . . . . .
H11M H 0.067168 0.619758 0.487990 0.132 Uiso 1 1 calc R U . . .
H11N H 0.178371 0.739776 0.503511 0.132 Uiso 1 1 calc R U . . .
H11O H 0.207495 0.653837 0.555684 0.132 Uiso 1 1 calc R U . . .
C11F C 0.3247(6) 0.6766(6) 0.4514(5) 0.0492(18) Uani 1 1 d . . . . .
H11P H 0.344555 0.752209 0.444154 0.074 Uiso 1 1 calc R U . . .
H11Q H 0.341821 0.636886 0.412036 0.074 Uiso 1 1 calc R U . . .
H11R H 0.377026 0.679793 0.509142 0.074 Uiso 1 1 calc R U . . .
O12C O 0.0193(3) 0.1506(3) 0.4199(2) 0.0198(8) Uani 1 1 d . . . . .
C13C C -0.5909(5) -0.0291(5) 0.1236(3) 0.0294(12) Uani 1 1 d . . . . .
H13E H -0.565110 0.031983 0.171045 0.035 Uiso 1 1 calc R U . . .
H13F H -0.679307 -0.082477 0.109016 0.035 Uiso 1 1 calc R U . . .
C14C C -0.5859(5) 0.0177(5) 0.0500(4) 0.0342(14) Uani 1 1 d . . . . .
H14C H -0.606809 -0.031387 -0.000272 0.041 Uiso 1 1 calc R U . . .
C15C C -0.5537(6) 0.1245(7) 0.0508(5) 0.0501(19) Uani 1 1 d . . . . .
H15E H -0.532364 0.175391 0.100246 0.060 Uiso 1 1 calc R U . . .
H15F H -0.552208 0.149677 0.001927 0.060 Uiso 1 1 calc R U . . .
N1D N 0.4747(4) 0.0970(4) 0.6305(3) 0.0290(10) Uani 1 1 d . . . . .
H1D H 0.543497 0.158745 0.660819 0.035 Uiso 1 1 calc R U . . .
C2D C 0.3700(4) 0.1071(5) 0.5824(3) 0.0222(11) Uani 1 1 d . . . . .
N3D N 0.3801(3) 0.2074(4) 0.5851(3) 0.0232(9) Uani 1 1 d . . . . .
N4D N 0.2699(3) 0.2106(4) 0.5330(2) 0.0188(9) Uani 1 1 d . . . . .
C5D C 0.2804(4) 0.3089(4) 0.5280(3) 0.0210(11) Uani 1 1 d . . . . .
H5D H 0.360362 0.369358 0.562153 0.025 Uiso 1 1 calc R U . . .
C6D C 0.1838(4) 0.3371(4) 0.4760(3) 0.0207(10) Uani 1 1 d . . . . .
C7D C 0.2219(5) 0.4510(5) 0.4778(3) 0.0248(11) Uani 1 1 d . . . . .
H7D H 0.305420 0.502927 0.515338 0.030 Uiso 1 1 calc R U . . .
C13D C 0.4826(5) -0.0066(5) 0.6359(4) 0.0296(12) Uani 1 1 d . . . . .
H13G H 0.398748 -0.069110 0.600435 0.036 Uiso 1 1 calc R U . . .
H13H H 0.504864 -0.013292 0.694773 0.036 Uiso 1 1 calc R U . . .
C14D C 0.5789(5) -0.0163(5) 0.6084(3) 0.0275(11) Uani 1 1 d . . . . .
H14D H 0.607577 0.032032 0.575773 0.033 Uiso 1 1 calc R U . . .
C15D C 0.6243(5) -0.0864(5) 0.6266(4) 0.0357(13) Uani 1 1 d . . . . .
H15G H 0.597347 -0.135800 0.659125 0.043 Uiso 1 1 calc R U . . .
H15H H 0.684577 -0.088675 0.607532 0.043 Uiso 1 1 calc R U . . .
O4 O -0.0487(3) -0.0503(3) 0.4056(2) 0.0203(7) Uani 1 1 d . . . . .
C5 C -0.0670(4) -0.1580(4) 0.3712(3) 0.0194(9) Uani 1 1 d . . . . .
H5E H -0.158103 -0.209975 0.346778 0.023 Uiso 1 1 calc R U . . .
H5F H -0.022659 -0.185507 0.416909 0.023 Uiso 1 1 calc R U . . .
C6 C -0.0186(5) -0.1571(5) 0.3038(3) 0.0249(11) Uani 1 1 d . . . . .
H6A H -0.060773 -0.128209 0.259054 0.037 Uiso 1 1 calc R U . . .
H6B H -0.036469 -0.232915 0.280320 0.037 Uiso 1 1 calc R U . . .
H6C H 0.072621 -0.109541 0.328556 0.037 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 0.0037 0.0018 '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 0.3149 1.3328 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0066 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1319 0.1323 '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
S1A Cu1 Cu2 138.25(4) . . ?
N4A Cu1 Cu2 131.85(12) . . ?
N4A Cu1 S1A 87.23(13) . . ?
N4A Cu1 O12A 92.50(16) . . ?
N4A Cu1 O1 170.45(16) . . ?
O12A Cu1 Cu2 39.45(10) . . ?
O12A Cu1 S1A 166.76(11) . . ?
O1 Cu1 Cu2 38.62(10) . . ?
O1 Cu1 S1A 101.80(11) . . ?
O1 Cu1 O12A 78.00(14) . . ?
S1B Cu2 Cu1 139.60(4) . . ?
O12A Cu2 Cu1 39.20(10) . . ?
O12A Cu2 S1B 171.76(11) . . ?
N4B Cu2 Cu1 131.20(11) . . ?
N4B Cu2 S1B 87.38(12) . . ?
N4B Cu2 O12A 92.26(15) . . ?
O1 Cu2 Cu1 38.81(10) . . ?
O1 Cu2 S1B 101.83(10) . . ?
O1 Cu2 O12A 77.95(14) . . ?
O1 Cu2 N4B 169.69(15) . . ?
S1C Cu3 Cu4 139.59(4) . . ?
N4C Cu3 Cu4 131.80(12) . . ?
N4C Cu3 S1C 86.56(13) . . ?
N4C Cu3 O12C 92.66(16) . . ?
N4C Cu3 O4 170.50(16) . . ?
O12C Cu3 Cu4 39.33(10) . . ?
O12C Cu3 S1C 170.06(11) . . ?
O4 Cu3 Cu4 38.70(10) . . ?
O4 Cu3 S1C 102.60(11) . . ?
O4 Cu3 O12C 77.89(15) . . ?
S1D Cu4 Cu3 138.83(4) . . ?
O12C Cu4 Cu3 39.63(10) . . ?
O12C Cu4 S1D 172.01(11) . . ?
N4D Cu4 Cu3 131.80(12) . . ?
N4D Cu4 S1D 87.55(12) . . ?
N4D Cu4 O12C 92.48(15) . . ?
N4D Cu4 O4 170.39(16) . . ?
O4 Cu4 Cu3 38.71(10) . . ?
O4 Cu4 S1D 101.36(11) . . ?
O4 Cu4 O12C 78.19(14) . . ?
C2A S1A Cu1 92.99(17) . . ?
C2B S1B Cu2 93.23(16) . . ?
C2C S1C Cu3 93.78(17) . . ?
C2D S1D Cu4 93.22(16) . . ?
C2A N1A H1A 119.0 . . ?
C2A N1A C13A 122.0(5) . . ?
C13A N1A H1A 119.0 . . ?
N1A C2A S1A 115.9(4) . . ?
N3A C2A S1A 126.3(3) . . ?
N3A C2A N1A 117.7(4) . . ?
C2A N3A N4A 112.5(4) . . ?
N3A N4A Cu1 119.6(3) . . ?
C5A N4A Cu1 126.2(3) . . ?
C5A N4A N3A 114.2(4) . . ?
N4A C5A H5A 116.7 . . ?
N4A C5A C6A 126.6(4) . . ?
C6A C5A H5A 116.7 . . ?
C7A C6A C5A 116.1(4) . . ?
C7A C6A C9A 119.9(4) . . ?
C9A C6A C5A 124.1(5) . . ?
C6A C7A H7A 118.6 . . ?
C8A C7A C6A 122.8(4) . . ?
C8A C7A H7A 118.6 . . ?
C7A C8A C10A 122.6(4) . . ?
C7B C8A C7A 116.4(5) . . ?
C7B C8A C10A 121.0(4) . . ?
O12A C9A C6A 121.3(4) . . ?
O12A C9A C6B 121.3(4) . . ?
C6B C9A C6A 117.4(4) . . ?
C8A C10A C11B 109.2(4) . . ?
C8A C10A C11C 110.5(4) . . ?
C11A C10A C8A 112.2(4) . . ?
C11A C10A C11B 109.1(5) . . ?
C11A C10A C11C 106.9(5) . . ?
C11B C10A C11C 108.8(4) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10A C11B H11D 109.5 . . ?
C10A C11B H11E 109.5 . . ?
C10A C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10A C11C H11G 109.5 . . ?
C10A C11C H11H 109.5 . . ?
C10A C11C H11I 109.5 . . ?
H11G C11C H11H 109.5 . . ?
H11G C11C H11I 109.5 . . ?
H11H C11C H11I 109.5 . . ?
Cu1 O12A Cu2 101.34(16) . . ?
C9A O12A Cu1 129.2(3) . . ?
C9A O12A Cu2 129.4(3) . . ?
N1A C13A H13A 108.7 . . ?
N1A C13A H13B 108.7 . . ?
N1A C13A C14A 114.2(4) . . ?
H13A C13A H13B 107.6 . . ?
C14A C13A H13A 108.7 . . ?
C14A C13A H13B 108.7 . . ?
C13A C14A H14A 117.8 . . ?
C15A C14A C13A 124.4(6) . . ?
C15A C14A H14A 117.8 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A H15B 120.0 . . ?
H15A C15A H15B 120.0 . . ?
C2B N1B H1B 117.3 . . ?
C2B N1B C13B 125.3(4) . . ?
C13B N1B H1B 117.3 . . ?
N1B C2B S1B 117.2(4) . . ?
N3B C2B S1B 125.3(3) . . ?
N3B C2B N1B 117.5(4) . . ?
C2B N3B N4B 114.2(4) . . ?
N3B N4B Cu2 119.7(3) . . ?
C5B N4B Cu2 125.0(3) . . ?
C5B N4B N3B 115.3(4) . . ?
N4B C5B H5B 115.8 . . ?
N4B C5B C6B 128.4(4) . . ?
C6B C5B H5B 115.8 . . ?
C9A C6B C5B 123.3(5) . . ?
C7B C6B C9A 119.8(4) . . ?
C7B C6B C5B 116.8(4) . . ?
C8A C7B C6B 123.5(4) . . ?
C8A C7B H7B 118.2 . . ?
C6B C7B H7B 118.2 . . ?
N1B C13B H13C 109.3 . . ?
N1B C13B H13D 109.3 . . ?
N1B C13B C14B 111.5(5) . . ?
H13C C13B H13D 108.0 . . ?
C14B C13B H13C 109.3 . . ?
C14B C13B H13D 109.3 . . ?
C13B C14B H14B 118.2 . . ?
C15B C14B C13B 123.6(6) . . ?
C15B C14B H14B 118.2 . . ?
C14B C15B H15C 120.0 . . ?
C14B C15B H15D 120.0 . . ?
H15C C15B H15D 120.0 . . ?
Cu2 O1 Cu1 102.57(16) . . ?
C2 O1 Cu1 121.5(3) . . ?
C2 O1 Cu2 123.4(3) . . ?
O1 C2 H2A 108.9 . . ?
O1 C2 H2B 108.9 . . ?
O1 C2 C3 113.2(4) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2C N1C H1C 118.1 . . ?
C2C N1C C13C 123.7(5) . . ?
C13C N1C H1C 118.1 . . ?
N1C C2C S1C 117.7(4) . . ?
N3C C2C S1C 125.1(3) . . ?
N3C C2C N1C 117.2(4) . . ?
C2C N3C N4C 112.1(4) . . ?
N3C N4C Cu3 120.4(3) . . ?
C5C N4C Cu3 125.4(3) . . ?
C5C N4C N3C 114.2(4) . . ?
N4C C5C H5C 116.3 . . ?
N4C C5C C6C 127.3(4) . . ?
C6C C5C H5C 116.3 . . ?
C7C C6C C5C 115.8(4) . . ?
C7C C6C C9C 119.4(4) . . ?
C9C C6C C5C 124.7(5) . . ?
C6C C7C H7C 118.3 . . ?
C8C C7C C6C 123.3(4) . . ?
C8C C7C H7C 118.3 . . ?
C7C C8C C10C 121.5(4) . . ?
C7C C8C C7D 116.8(5) . . ?
C7D C8C C10C 121.6(5) . . ?
O12C C9C C6C 120.8(4) . . ?
O12C C9C C6D 121.0(4) . . ?
C6D C9C C6C 118.2(5) . . ?
C8C C10C C11D 110.7(5) . . ?
C8C C10C C11F 111.4(5) . . ?
C11E C10C C8C 108.7(5) . . ?
C11E C10C C11D 109.1(7) . . ?
C11E C10C C11F 111.8(7) . . ?
C11F C10C C11D 105.1(5) . . ?
C10C C11D H11J 109.5 . . ?
C10C C11D H11K 109.5 . . ?
C10C C11D H11L 109.5 . . ?
H11J C11D H11K 109.5 . . ?
H11J C11D H11L 109.5 . . ?
H11K C11D H11L 109.5 . . ?
C10C C11E H11M 109.5 . . ?
C10C C11E H11N 109.5 . . ?
C10C C11E H11O 109.5 . . ?
H11M C11E H11N 109.5 . . ?
H11M C11E H11O 109.5 . . ?
H11N C11E H11O 109.5 . . ?
C10C C11F H11P 109.5 . . ?
C10C C11F H11Q 109.5 . . ?
C10C C11F H11R 109.5 . . ?
H11P C11F H11Q 109.5 . . ?
H11P C11F H11R 109.5 . . ?
H11Q C11F H11R 109.5 . . ?
Cu4 O12C Cu3 101.04(16) . . ?
C9C O12C Cu3 128.8(3) . . ?
C9C O12C Cu4 129.2(3) . . ?
N1C C13C H13E 108.6 . . ?
N1C C13C H13F 108.6 . . ?
N1C C13C C14C 114.8(4) . . ?
H13E C13C H13F 107.5 . . ?
C14C C13C H13E 108.6 . . ?
C14C C13C H13F 108.6 . . ?
C13C C14C H14C 118.2 . . ?
C15C C14C C13C 123.7(6) . . ?
C15C C14C H14C 118.2 . . ?
C14C C15C H15E 120.0 . . ?
C14C C15C H15F 120.0 . . ?
H15E C15C H15F 120.0 . . ?
C2D N1D H1D 117.2 . . ?
C2D N1D C13D 125.5(5) . . ?
C13D N1D H1D 117.2 . . ?
N1D C2D S1D 117.3(4) . . ?
N3D C2D S1D 125.5(3) . . ?
N3D C2D N1D 117.2(5) . . ?
C2D N3D N4D 113.7(4) . . ?
N3D N4D Cu4 119.6(3) . . ?
C5D N4D Cu4 125.3(3) . . ?
C5D N4D N3D 115.1(4) . . ?
N4D C5D H5D 116.4 . . ?
N4D C5D C6D 127.2(4) . . ?
C6D C5D H5D 116.4 . . ?
C9C C6D C5D 124.4(5) . . ?
C9C C6D C7D 119.4(4) . . ?
C7D C6D C5D 116.1(4) . . ?
C8C C7D C6D 122.9(5) . . ?
C8C C7D H7D 118.6 . . ?
C6D C7D H7D 118.6 . . ?
N1D C13D H13G 108.9 . . ?
N1D C13D H13H 108.9 . . ?
N1D C13D C14D 113.2(5) . . ?
H13G C13D H13H 107.8 . . ?
C14D C13D H13G 108.9 . . ?
C14D C13D H13H 108.9 . . ?
C13D C14D H14D 118.1 . . ?
C15D C14D C13D 123.8(6) . . ?
C15D C14D H14D 118.1 . . ?
C14D C15D H15G 120.0 . . ?
C14D C15D H15H 120.0 . . ?
H15G C15D H15H 120.0 . . ?
Cu4 O4 Cu3 102.59(16) . . ?
C5 O4 Cu3 123.5(3) . . ?
C5 O4 Cu4 123.7(3) . . ?
O4 C5 H5E 109.2 . . ?
O4 C5 H5F 109.2 . . ?
O4 C5 C6 112.3(4) . . ?
H5E C5 H5F 107.9 . . ?
C6 C5 H5E 109.2 . . ?
C6 C5 H5F 109.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 Cu2 3.0401(7) . ?
Cu1 S1A 2.2199(13) . ?
Cu1 N4A 1.934(4) . ?
Cu1 O12A 1.960(3) . ?
Cu1 O1 1.952(3) . ?
Cu2 S1B 2.2350(13) . ?
Cu2 O12A 1.970(3) . ?
Cu2 N4B 1.946(4) . ?
Cu2 O1 1.944(3) . ?
Cu3 Cu4 3.0351(7) . ?
Cu3 S1C 2.2299(13) . ?
Cu3 N4C 1.943(4) . ?
Cu3 O12C 1.972(3) . ?
Cu3 O4 1.945(3) . ?
Cu4 S1D 2.2262(13) . ?
Cu4 O12C 1.960(3) . ?
Cu4 N4D 1.944(4) . ?
Cu4 O4 1.944(3) . ?
S1A C2A 1.751(5) . ?
S1B C2B 1.764(5) . ?
S1C C2C 1.750(5) . ?
S1D C2D 1.767(5) . ?
N1A H1A 0.8800 . ?
N1A C2A 1.371(6) . ?
N1A C13A 1.459(6) . ?
C2A N3A 1.298(7) . ?
N3A N4A 1.394(5) . ?
N4A C5A 1.287(7) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.457(6) . ?
C6A C7A 1.402(7) . ?
C6A C9A 1.418(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.392(6) . ?
C8A C10A 1.529(7) . ?
C8A C7B 1.379(6) . ?
C9A O12A 1.332(6) . ?
C9A C6B 1.417(6) . ?
C10A C11A 1.524(7) . ?
C10A C11B 1.530(7) . ?
C10A C11C 1.550(7) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11C H11G 0.9800 . ?
C11C H11H 0.9800 . ?
C11C H11I 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.503(8) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.302(10) . ?
C15A H15A 0.9500 . ?
C15A H15B 0.9500 . ?
N1B H1B 0.8800 . ?
N1B C2B 1.356(5) . ?
N1B C13B 1.436(7) . ?
C2B N3B 1.304(7) . ?
N3B N4B 1.382(5) . ?
N4B C5B 1.283(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.452(6) . ?
C6B C7B 1.395(7) . ?
C7B H7B 0.9500 . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.536(9) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.296(9) . ?
C15B H15C 0.9500 . ?
C15B H15D 0.9500 . ?
O1 C2 1.430(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.515(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
N1C H1C 0.8800 . ?
N1C C2C 1.347(6) . ?
N1C C13C 1.474(7) . ?
C2C N3C 1.333(7) . ?
N3C N4C 1.397(5) . ?
N4C C5C 1.287(7) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.447(6) . ?
C6C C7C 1.405(8) . ?
C6C C9C 1.418(6) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.378(7) . ?
C8C C10C 1.535(8) . ?
C8C C7D 1.387(7) . ?
C9C O12C 1.338(7) . ?
C9C C6D 1.412(6) . ?
C10C C11D 1.548(9) . ?
C10C C11E 1.510(9) . ?
C10C C11F 1.538(8) . ?
C11D H11J 0.9800 . ?
C11D H11K 0.9800 . ?
C11D H11L 0.9800 . ?
C11E H11M 0.9800 . ?
C11E H11N 0.9800 . ?
C11E H11O 0.9800 . ?
C11F H11P 0.9800 . ?
C11F H11Q 0.9800 . ?
C11F H11R 0.9800 . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C13C C14C 1.489(8) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.332(10) . ?
C15C H15E 0.9500 . ?
C15C H15F 0.9500 . ?
N1D H1D 0.8800 . ?
N1D C2D 1.361(6) . ?
N1D C13D 1.447(7) . ?
C2D N3D 1.303(7) . ?
N3D N4D 1.389(5) . ?
N4D C5D 1.293(7) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.446(6) . ?
C6D C7D 1.412(8) . ?
C7D H7D 0.9500 . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C13D C14D 1.514(7) . ?
C14D H14D 0.9500 . ?
C14D C15D 1.291(8) . ?
C15D H15G 0.9500 . ?
C15D H15H 0.9500 . ?
O4 C5 1.430(6) . ?
C5 H5E 0.9900 . ?
C5 H5F 0.9900 . ?
C5 C6 1.517(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 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 S1A C2A N1A -174.9(4) . . . . ?
Cu1 S1A C2A N3A 6.6(5) . . . . ?
Cu1 N4A C5A C6A 2.5(8) . . . . ?
Cu1 O1 C2 C3 71.0(5) . . . . ?
Cu2 S1B C2B N1B 177.5(4) . . . . ?
Cu2 S1B C2B N3B -4.2(4) . . . . ?
Cu2 N4B C5B C6B -0.9(7) . . . . ?
Cu2 O1 C2 C3 -64.3(5) . . . . ?
Cu3 S1C C2C N1C -168.8(4) . . . . ?
Cu3 S1C C2C N3C 11.3(5) . . . . ?
Cu3 N4C C5C C6C 1.9(7) . . . . ?
Cu3 O4 C5 C6 70.5(4) . . . . ?
Cu4 S1D C2D N1D 176.6(4) . . . . ?
Cu4 S1D C2D N3D -3.0(5) . . . . ?
Cu4 N4D C5D C6D -3.3(7) . . . . ?
Cu4 O4 C5 C6 -68.6(5) . . . . ?
S1A C2A N3A N4A 0.6(6) . . . . ?
S1B C2B N3B N4B 2.1(6) . . . . ?
S1C C2C N3C N4C -3.3(7) . . . . ?
S1D C2D N3D N4D -1.7(7) . . . . ?
N1A C2A N3A N4A -177.9(4) . . . . ?
N1A C13A C14A C15A 122.0(6) . . . . ?
C2A N1A C13A C14A -91.5(6) . . . . ?
C2A N3A N4A Cu1 -9.7(5) . . . . ?
C2A N3A N4A C5A 171.4(4) . . . . ?
N3A N4A C5A C6A -178.8(5) . . . . ?
N4A C5A C6A C7A -179.3(5) . . . . ?
N4A C5A C6A C9A 1.2(8) . . . . ?
C5A C6A C7A C8A -179.1(5) . . . . ?
C5A C6A C9A O12A -3.2(7) . . . . ?
C5A C6A C9A C6B 175.9(4) . . . . ?
C6A C7A C8A C10A -178.9(5) . . . . ?
C6A C7A C8A C7B 2.6(7) . . . . ?
C6A C9A O12A Cu1 1.5(6) . . . . ?
C6A C9A O12A Cu2 178.3(3) . . . . ?
C6A C9A C6B C5B -173.3(4) . . . . ?
C6A C9A C6B C7B 3.7(7) . . . . ?
C7A C6A C9A O12A 177.3(4) . . . . ?
C7A C6A C9A C6B -3.6(7) . . . . ?
C7A C8A C10A C11A 20.8(7) . . . . ?
C7A C8A C10A C11B -100.3(5) . . . . ?
C7A C8A C10A C11C 140.1(5) . . . . ?
C7A C8A C7B C6B -2.5(7) . . . . ?
C9A C6A C7A C8A 0.4(7) . . . . ?
C9A C6B C7B C8A -0.7(7) . . . . ?
C10A C8A C7B C6B 179.0(4) . . . . ?
O12A C9A C6B C5B 5.8(7) . . . . ?
O12A C9A C6B C7B -177.2(4) . . . . ?
C13A N1A C2A S1A -173.7(4) . . . . ?
C13A N1A C2A N3A 5.0(7) . . . . ?
N1B C2B N3B N4B -179.6(4) . . . . ?
N1B C13B C14B C15B 146.7(6) . . . . ?
C2B N1B C13B C14B 87.1(6) . . . . ?
C2B N3B N4B Cu2 2.0(6) . . . . ?
C2B N3B N4B C5B -177.8(4) . . . . ?
N3B N4B C5B C6B 178.9(4) . . . . ?
N4B C5B C6B C9A -5.2(8) . . . . ?
N4B C5B C6B C7B 177.7(5) . . . . ?
C5B C6B C7B C8A 176.5(5) . . . . ?
C6B C9A O12A Cu1 -177.6(3) . . . . ?
C6B C9A O12A Cu2 -0.8(6) . . . . ?
C7B C8A C10A C11A -160.8(5) . . . . ?
C7B C8A C10A C11B 78.1(6) . . . . ?
C7B C8A C10A C11C -41.5(6) . . . . ?
C13B N1B C2B S1B -1.0(7) . . . . ?
C13B N1B C2B N3B -179.5(5) . . . . ?
N1C C2C N3C N4C 176.8(4) . . . . ?
N1C C13C C14C C15C -122.8(6) . . . . ?
C2C N1C C13C C14C 87.3(7) . . . . ?
C2C N3C N4C Cu3 -9.4(6) . . . . ?
C2C N3C N4C C5C 172.1(4) . . . . ?
N3C N4C C5C C6C -179.7(5) . . . . ?
N4C C5C C6C C7C 177.2(5) . . . . ?
N4C C5C C6C C9C -3.7(8) . . . . ?
C5C C6C C7C C8C 179.8(5) . . . . ?
C5C C6C C9C O12C -0.4(7) . . . . ?
C5C C6C C9C C6D 179.3(4) . . . . ?
C6C C7C C8C C10C -176.7(5) . . . . ?
C6C C7C C8C C7D 0.1(7) . . . . ?
C6C C9C O12C Cu3 5.7(6) . . . . ?
C6C C9C O12C Cu4 171.9(3) . . . . ?
C6C C9C C6D C5D -174.5(4) . . . . ?
C6C C9C C6D C7D 1.8(7) . . . . ?
C7C C6C C9C O12C 178.7(4) . . . . ?
C7C C6C C9C C6D -1.6(7) . . . . ?
C7C C8C C10C C11D -30.1(7) . . . . ?
C7C C8C C10C C11E 89.7(8) . . . . ?
C7C C8C C10C C11F -146.6(5) . . . . ?
C7C C8C C7D C6D 0.1(8) . . . . ?
C9C C6C C7C C8C 0.7(8) . . . . ?
C9C C6D C7D C8C -1.1(8) . . . . ?
C10C C8C C7D C6D 176.9(5) . . . . ?
O12C C9C C6D C5D 5.2(7) . . . . ?
O12C C9C C6D C7D -178.5(4) . . . . ?
C13C N1C C2C S1C 173.8(4) . . . . ?
C13C N1C C2C N3C -6.3(8) . . . . ?
N1D C2D N3D N4D 178.7(4) . . . . ?
N1D C13D C14D C15D 162.4(6) . . . . ?
C2D N1D C13D C14D 119.6(6) . . . . ?
C2D N3D N4D Cu4 6.8(6) . . . . ?
C2D N3D N4D C5D -173.4(4) . . . . ?
N3D N4D C5D C6D 176.9(5) . . . . ?
N4D C5D C6D C9C 0.5(8) . . . . ?
N4D C5D C6D C7D -175.9(5) . . . . ?
C5D C6D C7D C8C 175.5(5) . . . . ?
C6D C9C O12C Cu3 -174.0(3) . . . . ?
C6D C9C O12C Cu4 -7.8(6) . . . . ?
C7D C8C C10C C11D 153.3(5) . . . . ?
C7D C8C C10C C11E -86.9(8) . . . . ?
C7D C8C C10C C11F 36.7(7) . . . . ?
C13D N1D C2D S1D 0.5(7) . . . . ?
C13D N1D C2D N3D -179.9(5) . . . . ?
