#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:54:08 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249644.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_7249644
loop_
_publ_author_name
'Mrvoš-Sermek, Draginja'
'Tašner, Marina'
'Vušak, Darko'
'Judaš, Nenad'
'Wzgarda-Raj, Kinga'
'Đilović, Ivica'
'Matković-Čalogović, Dubravka'
_publ_section_title
;
 Robustness and stability of the l-carnosine copper(ii) dimer: changes in
 the copper coordination sphere upon heating/solvent substitution
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              356
_journal_page_last               365
_journal_paper_doi               10.1039/D4CE01070A
_journal_volume                  27
_journal_year                    2025
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C18 H28 Cu2 N8 O8, 2(H2 O)'
_chemical_formula_sum            'C18 H32 Cu2 N8 O10'
_chemical_formula_weight         647.60
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-01-22 deposited with the CCDC.	2024-11-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.61755(19)
_cell_length_b                   8.61755(19)
_cell_length_c                   30.5882(6)
_cell_measurement_reflns_used    5065
_cell_measurement_temperature    270(1)
_cell_measurement_theta_max      76.1300
_cell_measurement_theta_min      5.9400
_cell_volume                     1967.22(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      270.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7754
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.126
_diffrn_reflns_theta_min         4.336
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 768 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         2498
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0313
_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)+(0.0493P)²+0.2151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.888
_reflns_Friedel_fraction_max     0.801
_reflns_number_gt                2284
_reflns_number_total             2498
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01070a2.cif
_cod_data_source_block           1_270
_cod_depositor_comments
'Adding full bibliography for 7249643--7249648.cif.'
_cod_original_cell_volume        1967.22(9)
_cod_database_code               7249644
_shelx_shelxl_version_number     2018/3
_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   0.950
_shelx_estimated_absorpt_t_min   0.729
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Cu1-N1A \\sim Cu1-N1B
 with sigma of 0.005
 N1A-C1A \\sim N1B-C1B
 with sigma of 0.005
 C2A-C3A \\sim C2B-C3B
 with sigma of 0.005
 C3A-O3A \\sim C3B-O3B
 with sigma of 0.005
 C3A-N2 \\sim C3B-N2
 with sigma of 0.005
 Cu1-HW1A \\sim Cu1-HW1B
 with sigma of 0.02
3. Restrained planarity
 N2, C3A, O3A, C2A
 with sigma of 0.1
 N2, C3B, O3B, C2B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
N1A \\sim N1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C1A \\sim C1B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C2A \\sim C2B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C3A \\sim C3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
O3A \\sim O3B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
5. Others
 Sof(O3B)=Sof(N1B)=Sof(H1BA)=Sof(H1BB)=Sof(C1B)=Sof(H1BC)=Sof(H1BD)=Sof(C2B)=
 Sof(H2BA)=Sof(H2BB)=Sof(C3B)=1-FVAR(1)
 Sof(O3A)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(C1A)=Sof(H1AC)=Sof(H1AD)=Sof(C2A)=
 Sof(H2AA)=Sof(H2AB)=Sof(C3A)=FVAR(1)
6.a Free rotating group:
 OW1(HW1A,HW1B), OW2(HW2A,HW2B)
6.b Ternary CH refined with riding coordinates:
 C5(H5)
6.c Secondary CH2 refined with riding coordinates:
 N1A(H1AA,H1AB), N1B(H1BA,H1BB), C1A(H1AC,H1AD), C1B(H1BC,H1BD), C2A(H2AA,
 H2AB), C2B(H2BA,H2BB), C6(H6A,H6B)
6.d Aromatic/amide H refined with riding coordinates:
 N4(H4), C8(H8), C9(H9)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'y, x, -z'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
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 0.31708(7) 0.83525(8) 0.62900(2) 0.05221(18) Uani 1 1 d D . . . .
O1 O 0.3021(3) 1.0569(4) 0.63001(6) 0.0538(6) Uani 1 1 d . . . . .
O2 O 0.1752(5) 1.1860(5) 0.59436(10) 0.0758(9) Uani 1 1 d . . . . .
O3A O 0.3028(18) 0.7969(18) 0.4939(2) 0.066(3) Uani 0.540(13) 1 d D U P A 1
O3B O 0.3608(19) 0.8706(19) 0.4936(3) 0.059(3) Uani 0.460(13) 1 d D U P A 2
OW1 O 0.6369(6) 1.0081(7) 0.64720(9) 0.0907(12) Uani 1 1 d G . . . .
HW1A H 0.696377 1.026060 0.622865 0.136 Uiso 1 1 d DG U . . .
HW1B H 0.662790 0.938118 0.662286 0.136 Uiso 1 1 d DG U . . .
OW2 O 0.1209(7) 0.8408(7) 0.42709(11) 0.0960(14) Uani 1 1 d G . . . .
HW2A H 0.160436 0.955904 0.428709 0.144 Uiso 1 1 d G U . . .
HW2B H 0.162758 0.808305 0.449089 0.144 Uiso 1 1 d G U . . .
N1A N 0.3272(17) 0.6088(12) 0.6196(4) 0.065(3) Uani 0.540(13) 1 d D U P A 1
H1AA H 0.362721 0.581213 0.644232 0.078 Uiso 0.540(13) 1 calc R U P A 1
H1AB H 0.217564 0.519637 0.613487 0.078 Uiso 0.540(13) 1 calc R U P A 1
N1B N 0.399(2) 0.6542(17) 0.6253(5) 0.065(3) Uani 0.460(13) 1 d D U P A 2
H1BA H 0.512894 0.703989 0.633774 0.078 Uiso 0.460(13) 1 calc R U P A 2
H1BB H 0.332953 0.562238 0.642916 0.078 Uiso 0.460(13) 1 calc R U P A 2
N2 N 0.2892(4) 0.8521(5) 0.56629(8) 0.0530(8) Uani 1 1 d D . . . .
N3 N -0.2395(4) 0.5559(4) 0.64183(8) 0.0522(7) Uani 1 1 d . . . . .
N4 N -0.1732(5) 0.5216(4) 0.57500(8) 0.0533(8) Uani 1 1 d . . . . .
H4 H -0.167667 0.469742 0.551517 0.064 Uiso 1 1 calc R U . . .
C1A C 0.4504(18) 0.624(3) 0.5836(4) 0.057(3) Uani 0.540(13) 1 d D U P A 1
H1AC H 0.473293 0.524754 0.585312 0.068 Uiso 0.540(13) 1 calc R U P A 1
H1AD H 0.563735 0.734438 0.586882 0.068 Uiso 0.540(13) 1 calc R U P A 1
C1B C 0.381(3) 0.590(3) 0.5794(5) 0.064(4) Uani 0.460(13) 1 d D U P A 2
H1BC H 0.254837 0.521472 0.572130 0.077 Uiso 0.460(13) 1 calc R U P A 2
H1BD H 0.429520 0.510006 0.577490 0.077 Uiso 0.460(13) 1 calc R U P A 2
C2A C 0.3692(14) 0.6221(14) 0.5397(2) 0.054(2) Uani 0.540(13) 1 d D U P A 1
H2AA H 0.263326 0.505571 0.535608 0.064 Uiso 0.540(13) 1 calc R U P A 1
H2AB H 0.454381 0.636735 0.517096 0.064 Uiso 0.540(13) 1 calc R U P A 1
C2B C 0.4736(16) 0.7363(17) 0.5465(2) 0.053(3) Uani 0.460(13) 1 d D U P A 2
H2BA H 0.496888 0.685801 0.520654 0.063 Uiso 0.460(13) 1 calc R U P A 2
H2BB H 0.588566 0.824813 0.558382 0.063 Uiso 0.460(13) 1 calc R U P A 2
C3A C 0.3169(15) 0.7661(15) 0.5336(2) 0.053(3) Uani 0.540(13) 1 d D U P A 1
C3B C 0.3732(17) 0.831(2) 0.5325(2) 0.055(4) Uani 0.460(13) 1 d D U P A 2
C4 C 0.2276(5) 1.0767(5) 0.59603(10) 0.0500(8) Uani 1 1 d . . . . .
C5 C 0.2036(5) 0.9574(5) 0.55687(9) 0.0453(7) Uani 1 1 d . . . . .
H5 H 0.263449 1.034207 0.531595 0.054 Uiso 1 1 calc R U . . .
C6 C 0.0051(5) 0.8371(5) 0.54589(9) 0.0433(7) Uani 1 1 d . . . . .
H6A H -0.048236 0.911765 0.541253 0.052 Uiso 1 1 calc R U . . .
H6B H -0.004808 0.774594 0.518750 0.052 Uiso 1 1 calc R U . . .
C7 C -0.0987(5) 0.7020(5) 0.58064(9) 0.0425(7) Uani 1 1 d . . . . .
C8 C -0.1428(5) 0.7209(5) 0.62242(10) 0.0473(8) Uani 1 1 d . . . . .
H8 H -0.111831 0.829599 0.635748 0.057 Uiso 1 1 calc R U . . .
C9 C -0.2566(6) 0.4382(5) 0.61204(10) 0.0581(9) Uani 1 1 d . . . . .
H9 H -0.317761 0.314736 0.616087 0.070 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cu1 N1A 172.6(4) . . ?
O1 Cu1 N1B 165.3(5) . . ?
O1 Cu1 N3 88.45(12) . 6_556 ?
N2 Cu1 O1 82.72(11) . . ?
N2 Cu1 N1A 89.9(4) . . ?
N2 Cu1 N1B 96.1(4) . . ?
N2 Cu1 N3 155.80(13) . 6_556 ?
N3 Cu1 N1A 98.2(4) 6_556 . ?
N3 Cu1 N1B 97.9(4) 6_556 . ?
C4 O1 Cu1 113.3(2) . . ?
HW1A OW1 HW1B 104.1 . . ?
HW2A OW2 HW2B 109.3 . . ?
Cu1 N1A H1AA 108.9 . . ?
Cu1 N1A H1AB 108.9 . . ?
H1AA N1A H1AB 107.7 . . ?
C1A N1A Cu1 113.3(12) . . ?
C1A N1A H1AA 108.9 . . ?
C1A N1A H1AB 108.9 . . ?
Cu1 N1B H1BA 109.8 . . ?
Cu1 N1B H1BB 109.8 . . ?
H1BA N1B H1BB 108.3 . . ?
C1B N1B Cu1 109.3(12) . . ?
C1B N1B H1BA 109.8 . . ?
C1B N1B H1BB 109.8 . . ?
C3A N2 Cu1 129.3(4) . . ?
C3A N2 C5 119.0(4) . . ?
C3B N2 Cu1 131.5(4) . . ?
C3B N2 C5 114.3(4) . . ?
C5 N2 Cu1 111.18(19) . . ?
C8 N3 Cu1 124.3(2) . 6_556 ?
C9 N3 Cu1 129.6(3) . 6_556 ?
C9 N3 C8 106.0(3) . . ?
C7 N4 H4 125.5 . . ?
C9 N4 H4 125.5 . . ?
C9 N4 C7 108.9(3) . . ?
N1A C1A H1AC 109.6 . . ?
N1A C1A H1AD 109.6 . . ?
N1A C1A C2A 110.5(11) . . ?
H1AC C1A H1AD 108.1 . . ?
C2A C1A H1AC 109.6 . . ?
C2A C1A H1AD 109.6 . . ?
N1B C1B H1BC 108.7 . . ?
N1B C1B H1BD 108.7 . . ?
N1B C1B C2B 114.2(19) . . ?
H1BC C1B H1BD 107.6 . . ?
C2B C1B H1BC 108.7 . . ?
C2B C1B H1BD 108.7 . . ?
C1A C2A H2AA 108.5 . . ?
C1A C2A H2AB 108.5 . . ?
C1A C2A C3A 115.1(10) . . ?
H2AA C2A H2AB 107.5 . . ?
C3A C2A H2AA 108.5 . . ?
C3A C2A H2AB 108.5 . . ?
C1B C2B H2BA 108.3 . . ?
C1B C2B H2BB 108.3 . . ?
C1B C2B C3B 115.9(11) . . ?
H2BA C2B H2BB 107.4 . . ?
C3B C2B H2BA 108.3 . . ?
C3B C2B H2BB 108.3 . . ?
O3A C3A N2 122.7(9) . . ?
O3A C3A C2A 112.9(8) . . ?
N2 C3A C2A 124.4(6) . . ?
O3B C3B N2 125.3(10) . . ?
O3B C3B C2B 124.0(9) . . ?
N2 C3B C2B 110.5(6) . . ?
O1 C4 C5 117.2(3) . . ?
O2 C4 O1 122.4(3) . . ?
O2 C4 C5 120.3(3) . . ?
N2 C5 C4 108.9(3) . . ?
N2 C5 H5 108.5 . . ?
N2 C5 C6 111.3(3) . . ?
C4 C5 H5 108.5 . . ?
C4 C5 C6 111.0(3) . . ?
C6 C5 H5 108.5 . . ?
C5 C6 H6A 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 C5 113.7(3) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
N4 C7 C6 123.7(3) . . ?
N4 C7 C8 104.7(3) . . ?
C8 C7 C6 131.6(3) . . ?
N3 C8 H8 125.0 . . ?
C7 C8 N3 110.0(3) . . ?
C7 C8 H8 125.0 . . ?
N3 C9 N4 110.4(3) . . ?
N3 C9 H9 124.8 . . ?
N4 C9 H9 124.8 . . ?
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 O1 1.978(3) . ?
Cu1 N1A 2.017(6) . ?
Cu1 N1B 2.012(6) . ?
Cu1 N2 1.948(2) . ?
Cu1 N3 1.998(2) 6_556 ?
O1 C4 1.277(4) . ?
O2 C4 1.233(5) . ?
O3A C3A 1.261(6) . ?
O3B C3B 1.255(6) . ?
OW1 HW1A 0.8726 . ?
OW1 HW1B 0.8720 . ?
OW2 HW2A 0.8741 . ?
OW2 HW2B 0.8733 . ?
N1A H1AA 0.8900 . ?
N1A H1AB 0.8900 . ?
N1A C1A 1.487(8) . ?
N1B H1BA 0.8900 . ?
N1B H1BB 0.8900 . ?
N1B C1B 1.487(8) . ?
N2 C3A 1.337(6) . ?
N2 C3B 1.325(6) . ?
N2 C5 1.456(4) . ?
N3 C8 1.372(5) . ?
N3 C9 1.316(5) . ?
N4 H4 0.8600 . ?
N4 C7 1.364(5) . ?
N4 C9 1.341(4) . ?
C1A H1AC 0.9700 . ?
C1A H1AD 0.9700 . ?
C1A C2A 1.511(17) . ?
C1B H1BC 0.9700 . ?
C1B H1BD 0.9700 . ?
C1B C2B 1.49(3) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C2A C3A 1.529(8) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C2B C3B 1.521(8) . ?
C4 C5 1.523(5) . ?
C5 H5 0.9800 . ?
C5 C6 1.530(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.498(5) . ?
C7 C8 1.366(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
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
_geom_hbond_publ_flag
OW1 HW1A OW2 0.87 1.88 2.737(5) 166.7 4_566 yes
OW2 HW2A O2 0.87 1.92 2.726(6) 151.9 4_466 yes
OW2 HW2B O3A 0.87 1.86 2.714(10) 165.3 . yes
OW2 HW2B O3B 0.87 2.03 2.820(12) 149.1 . yes
N4 H4 O3A 0.86 1.91 2.753(12) 165.7 4_456 yes
N4 H4 O3B 0.86 1.79 2.645(14) 171.6 4_456 yes
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 O1 C4 O2 165.6(3) . . . . ?
Cu1 O1 C4 C5 -13.9(4) . . . . ?
Cu1 N1A C1A C2A -73.5(17) . . . . ?
Cu1 N1B C1B C2B 54.1(19) . . . . ?
Cu1 N2 C3A O3A -176.1(8) . . . . ?
Cu1 N2 C3A C2A 3.7(14) . . . . ?
Cu1 N2 C3B O3B -169.3(9) . . . . ?
Cu1 N2 C3B C2B 16.3(15) . . . . ?
Cu1 N2 C5 C4 21.3(3) . . . . ?
Cu1 N2 C5 C6 -101.4(3) . . . . ?
Cu1 N3 C8 C7 175.1(3) 6_556 . . . ?
Cu1 N3 C9 N4 -175.1(3) 6_556 . . . ?
O1 C4 C5 N2 -4.9(4) . . . . ?
O1 C4 C5 C6 118.1(3) . . . . ?
O2 C4 C5 N2 175.5(4) . . . . ?
O2 C4 C5 C6 -61.5(4) . . . . ?
N1A C1A C2A C3A 56.1(18) . . . . ?
N1B C1B C2B C3B -80.7(18) . . . . ?
N2 C5 C6 C7 55.8(3) . . . . ?
N4 C7 C8 N3 0.9(4) . . . . ?
C1A C2A C3A O3A 159.5(11) . . . . ?
C1A C2A C3A N2 -20.3(15) . . . . ?
C1B C2B C3B O3B -136.4(14) . . . . ?
C1B C2B C3B N2 38.1(15) . . . . ?
C3A N2 C5 C4 -166.4(7) . . . . ?
C3A N2 C5 C6 70.8(7) . . . . ?
C3B N2 C5 C4 -141.2(8) . . . . ?
C3B N2 C5 C6 96.0(8) . . . . ?
C4 C5 C6 C7 -65.8(4) . . . . ?
C5 N2 C3A O3A 13.3(13) . . . . ?
C5 N2 C3A C2A -167.0(8) . . . . ?
C5 N2 C3B O3B -11.2(16) . . . . ?
C5 N2 C3B C2B 174.4(7) . . . . ?
C5 C6 C7 N4 -113.8(4) . . . . ?
C5 C6 C7 C8 66.8(5) . . . . ?
C6 C7 C8 N3 -179.6(4) . . . . ?
C7 N4 C9 N3 -0.2(5) . . . . ?
C8 N3 C9 N4 0.8(5) . . . . ?
C9 N3 C8 C7 -1.0(5) . . . . ?
C9 N4 C7 C6 -179.9(4) . . . . ?
C9 N4 C7 C8 -0.4(4) . . . . ?
