#------------------------------------------------------------------------------
#$Date: 2025-08-22 11:56:18 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/31/7123162.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_7123162
loop_
_publ_author_name
'Li, Quan-Quan'
'He, peng-xiu'
'Zhang, Jin'
'Zhang, Jidong'
'Xin, Yu Meng'
'Liu, Ping'
'Wang, Yao-Yu'
'Li, Jianli'
_publ_section_title
;
 Substituent changes in salen of CuIINaI-complexes to induce the various
 structure and catalytic activity towards 2-imidazolines from nitriles and
 1,2-diaminopropane
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC00879A
_journal_year                    2019
_chemical_formula_sum            'C50 H62 Cu5 N22 Na2 O14'
_chemical_formula_weight         1558.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-10-25 deposited with the CCDC.    2019-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                103.568(5)
_cell_angle_beta                 95.201(6)
_cell_angle_gamma                107.346(6)
_cell_formula_units_Z            1
_cell_length_a                   9.414(3)
_cell_length_b                   13.080(4)
_cell_length_c                   14.135(5)
_cell_measurement_reflns_used    1154
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.77
_cell_measurement_theta_min      2.30
_cell_volume                     1590.6(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.1399
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8155
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.737
_exptl_absorpt_correction_T_max  0.7806
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             795
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     468
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1770
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                2711
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9cc00879a2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1590.7(9)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7123162
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.10575(14) 0.45170(8) 0.34581(8) 0.0701(4) Uani 1 1 d . A .
Cu2 Cu 0.13972(12) 0.36924(8) 0.11115(7) 0.0513(3) Uani 1 1 d . . .
Cu3 Cu 0.0000 0.5000 0.0000 0.0513(4) Uani 1 2 d S . .
Na1 Na -0.0762(4) 0.1870(3) 0.2189(3) 0.0720(10) Uani 1 1 d . . .
O1 O -0.2892(8) 0.2351(7) 0.1235(5) 0.097(2) Uani 1 1 d . . .
O2 O -0.0463(6) 0.3770(4) 0.2317(4) 0.0598(16) Uani 1 1 d . . .
O3 O 0.0900(7) 0.3093(4) 0.3636(4) 0.0675(17) Uani 1 1 d . . .
O4 O 0.0477(9) 0.1030(6) 0.3479(6) 0.092(2) Uani 1 1 d . A .
O5 O 0.0933(7) 0.2158(4) 0.1119(4) 0.0603(16) Uani 1 1 d . . .
O6 O 0.2222(8) 0.1774(5) -0.0062(5) 0.082(2) Uani 1 1 d . . .
O7 O -0.2395(8) -0.0049(5) 0.1579(5) 0.104(2) Uani 1 1 d . . .
H7A H -0.2302 -0.0430 0.0956 0.125 Uiso 1 1 calc R . .
N1 N 0.1110(13) 0.5958(6) 0.3361(6) 0.108(4) Uani 1 1 d D . .
N2 N 0.2413(12) 0.5305(7) 0.4674(6) 0.115(4) Uani 1 1 d D . .
N3 N 0.2934(9) 0.4256(6) 0.2292(5) 0.066(2) Uani 1 1 d . . .
N4 N 0.3570(9) 0.3629(7) 0.2513(6) 0.074(2) Uani 1 1 d . . .
N6 N 0.4183(11) 0.3067(8) 0.2764(7) 0.105(3) Uani 1 1 d . . .
N7 N 0.1740(8) 0.5233(5) 0.0984(5) 0.056(2) Uani 1 1 d . . .
N8 N 0.2846(10) 0.6027(7) 0.1370(5) 0.062(2) Uani 1 1 d . . .
N9 N 0.3929(11) 0.6776(7) 0.1752(8) 0.116(4) Uani 1 1 d . . .
N10 N 0.0157(8) 0.6537(5) 0.0035(5) 0.056(2) Uani 1 1 d . . .
N11 N 0.0794(10) 0.7368(7) 0.0728(7) 0.080(3) Uani 1 1 d . . .
N12 N 0.1382(14) 0.8126(7) 0.1347(7) 0.134(5) Uani 1 1 d . . .
C1 C -0.4188(15) 0.1567(10) 0.0606(11) 0.175(7) Uani 1 1 d . . .
H1A H -0.4430 0.0886 0.0797 0.262 Uiso 1 1 calc R . .
H1B H -0.4006 0.1426 -0.0062 0.262 Uiso 1 1 calc R . .
H1C H -0.5017 0.1850 0.0652 0.262 Uiso 1 1 calc R . .
C2 C -0.2777(12) 0.3459(11) 0.1370(7) 0.076(3) Uani 1 1 d . . .
C3 C -0.3828(13) 0.3854(13) 0.0965(8) 0.105(4) Uani 1 1 d . . .
H3A H -0.4742 0.3362 0.0587 0.126 Uiso 1 1 calc R . .
C4 C -0.350(2) 0.4980(17) 0.1128(12) 0.146(8) Uani 1 1 d . . .
H4A H -0.4152 0.5234 0.0784 0.176 Uiso 1 1 calc R . .
C5 C -0.230(2) 0.5729(14) 0.1755(10) 0.128(6) Uani 1 1 d . A .
H5A H -0.2182 0.6484 0.1908 0.153 Uiso 1 1 calc R . .
C6 C -0.1203(14) 0.5345(10) 0.2189(8) 0.084(3) Uani 1 1 d . . .
C7 C -0.1456(11) 0.4189(8) 0.1965(6) 0.059(2) Uani 1 1 d . A .
C8 C 0.010(2) 0.6153(10) 0.2826(8) 0.116(5) Uani 1 1 d . A .
H8A H 0.0231 0.6896 0.2861 0.139 Uiso 1 1 calc R . .
C15 C 0.2899(14) 0.4847(11) 0.5292(8) 0.112(5) Uani 1 1 d . A .
H15A H 0.3548 0.5334 0.5861 0.135 Uiso 1 1 calc R . .
C16 C 0.2581(12) 0.3740(10) 0.5216(7) 0.078(3) Uani 1 1 d . . .
C17 C 0.3264(12) 0.3400(12) 0.5962(8) 0.092(4) Uani 1 1 d . A .
H17A H 0.3904 0.3942 0.6507 0.111 Uiso 1 1 calc R . .
C18 C 0.3026(17) 0.2328(16) 0.5913(11) 0.132(6) Uani 1 1 d . . .
H18A H 0.3474 0.2133 0.6426 0.158 Uiso 1 1 calc R A .
C19 C 0.2099(15) 0.1504(11) 0.5087(11) 0.103(4) Uani 1 1 d . A .
H19A H 0.1942 0.0757 0.5047 0.124 Uiso 1 1 calc R . .
C20 C 0.1424(13) 0.1788(11) 0.4340(9) 0.084(3) Uani 1 1 d . . .
C21 C 0.1605(10) 0.2893(8) 0.4358(7) 0.066(3) Uani 1 1 d . A .
C22 C 0.0487(15) -0.0059(8) 0.3278(9) 0.121(4) Uani 1 1 d . . .
H22A H -0.0050 -0.0465 0.2622 0.182 Uiso 1 1 calc R A .
H22B H 0.0006 -0.0408 0.3745 0.182 Uiso 1 1 calc R . .
H22C H 0.1511 -0.0058 0.3328 0.182 Uiso 1 1 calc R . .
C23 C 0.1616(11) 0.1546(7) 0.0601(8) 0.060(3) Uani 1 1 d . . .
C24 C 0.1634(12) 0.0506(7) 0.0900(8) 0.097(4) Uani 1 1 d . . .
H24A H 0.0710 0.0202 0.1128 0.145 Uiso 1 1 calc R . .
H24B H 0.2475 0.0695 0.1421 0.145 Uiso 1 1 calc R . .
H24C H 0.1727 -0.0036 0.0341 0.145 Uiso 1 1 calc R . .
C25 C -0.3457(17) -0.0659(13) 0.2039(10) 0.205(9) Uani 1 1 d . . .
H25A H -0.3712 -0.1440 0.1721 0.307 Uiso 1 1 calc R . .
H25B H -0.4349 -0.0449 0.1990 0.307 Uiso 1 1 calc R . .
H25C H -0.3041 -0.0507 0.2722 0.307 Uiso 1 1 calc R . .
C9 C 0.273(2) 0.6699(15) 0.3885(19) 0.128(6) Uani 0.485(10) 1 d PDU A 1
H9A H 0.3408 0.6494 0.3449 0.154 Uiso 0.485(10) 1 calc PR A 1
C10 C 0.316(3) 0.7941(15) 0.4138(18) 0.129(6) Uani 0.485(10) 1 d PDU A 1
H10A H 0.2859 0.8150 0.3556 0.155 Uiso 0.485(10) 1 calc PR A 1
H10B H 0.4252 0.8261 0.4317 0.155 Uiso 0.485(10) 1 calc PR A 1
C11 C 0.247(3) 0.8432(19) 0.4972(15) 0.131(6) Uani 0.485(10) 1 d PDU A 1
H11A H 0.2867 0.9238 0.5126 0.157 Uiso 0.485(10) 1 calc PR A 1
H11B H 0.1384 0.8209 0.4751 0.157 Uiso 0.485(10) 1 calc PR A 1
C12 C 0.274(4) 0.8096(15) 0.5898(16) 0.132(6) Uani 0.485(10) 1 d PDU A 1
H12A H 0.3790 0.8433 0.6207 0.159 Uiso 0.485(10) 1 calc PR A 1
H12B H 0.2121 0.8329 0.6364 0.159 Uiso 0.485(10) 1 calc PR A 1
C13 C 0.231(3) 0.6862(15) 0.5589(19) 0.129(5) Uani 0.485(10) 1 d PDU A 1
H13A H 0.2478 0.6593 0.6158 0.155 Uiso 0.485(10) 1 calc PR A 1
H13B H 0.1243 0.6533 0.5299 0.155 Uiso 0.485(10) 1 calc PR A 1
C14 C 0.323(3) 0.6546(12) 0.4859(17) 0.130(6) Uani 0.485(10) 1 d PDU A 1
H14A H 0.4325 0.6806 0.5091 0.156 Uiso 0.485(10) 1 calc PR A 1
C9B C 0.227(3) 0.6928(13) 0.4113(17) 0.133(6) Uani 0.515(10) 1 d PDU A 2
H9BA H 0.3242 0.6943 0.3906 0.160 Uiso 0.515(10) 1 calc PR A 2
C10B C 0.212(3) 0.8015(14) 0.4085(18) 0.127(6) Uani 0.515(10) 1 d PDU A 2
H10C H 0.1175 0.8074 0.4266 0.153 Uiso 0.515(10) 1 calc PR A 2
H10D H 0.2190 0.8133 0.3435 0.153 Uiso 0.515(10) 1 calc PR A 2
C11B C 0.345(3) 0.8823(16) 0.4840(16) 0.137(6) Uani 0.515(10) 1 d PDU A 2
H11C H 0.4358 0.8874 0.4558 0.165 Uiso 0.515(10) 1 calc PR A 2
H11D H 0.3331 0.9553 0.4979 0.165 Uiso 0.515(10) 1 calc PR A 2
C12B C 0.364(4) 0.8537(15) 0.5777(16) 0.139(6) Uani 0.515(10) 1 d PDU A 2
H12C H 0.2914 0.8739 0.6159 0.166 Uiso 0.515(10) 1 calc PR A 2
H12D H 0.4640 0.9002 0.6142 0.166 Uiso 0.515(10) 1 calc PR A 2
C13B C 0.349(3) 0.7368(14) 0.5734(16) 0.129(6) Uani 0.515(10) 1 d PDU A 2
H13C H 0.3343 0.7262 0.6379 0.155 Uiso 0.515(10) 1 calc PR A 2
H13D H 0.4437 0.7256 0.5612 0.155 Uiso 0.515(10) 1 calc PR A 2
C14B C 0.225(3) 0.6485(13) 0.4985(17) 0.136(6) Uani 0.515(10) 1 d PDU A 2
H14B H 0.1288 0.6424 0.5215 0.164 Uiso 0.515(10) 1 calc PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O2 Cu1 O3 87.6(2) . .
O2 Cu1 N2 173.7(4) . .
O3 Cu1 N2 93.8(3) . .
O2 Cu1 N1 93.2(3) . .
O3 Cu1 N1 175.2(4) . .
N2 Cu1 N1 84.9(4) . .
O2 Cu1 Na1 44.20(17) . .
O3 Cu1 Na1 43.75(18) . .
N2 Cu1 Na1 137.5(3) . .
N1 Cu1 Na1 137.4(3) . .
O5 Cu2 N3 94.4(3) . .
O5 Cu2 N10 97.7(2) . 2_565
N3 Cu2 N10 167.4(3) . 2_565
O5 Cu2 N7 174.6(3) . .
N3 Cu2 N7 91.1(3) . .
N10 Cu2 N7 76.9(3) 2_565 .
O5 Cu2 Cu3 136.10(17) . .
N3 Cu2 Cu3 128.6(2) . .
N10 Cu2 Cu3 38.86(19) 2_565 .
N7 Cu2 Cu3 38.7(2) . .
O5 Cu2 Na1 40.8(2) . .
N3 Cu2 Na1 89.2(2) . .
N10 Cu2 Na1 97.7(2) 2_565 .
N7 Cu2 Na1 139.9(2) . .
Cu3 Cu2 Na1 120.67(7) . .
N7 Cu3 N7 179.999(1) . 2_565
N7 Cu3 N10 78.6(3) . 2_565
N7 Cu3 N10 101.4(3) 2_565 2_565
N7 Cu3 N10 101.4(3) . .
N7 Cu3 N10 78.6(3) 2_565 .
N10 Cu3 N10 179.999(1) 2_565 .
N7 Cu3 Cu2 140.22(19) . 2_565
N7 Cu3 Cu2 39.78(19) 2_565 2_565
N10 Cu3 Cu2 140.53(19) 2_565 2_565
N10 Cu3 Cu2 39.47(19) . 2_565
N7 Cu3 Cu2 39.78(19) . .
N7 Cu3 Cu2 140.22(19) 2_565 .
N10 Cu3 Cu2 39.46(19) 2_565 .
N10 Cu3 Cu2 140.54(19) . .
Cu2 Cu3 Cu2 180.0 2_565 .
O5 Na1 O3 96.6(2) . .
O5 Na1 O2 81.9(2) . .
O3 Na1 O2 67.5(2) . .
O5 Na1 O7 106.9(3) . .
O3 Na1 O7 139.5(3) . .
O2 Na1 O7 147.0(3) . .
O5 Na1 O1 97.0(2) . .
O3 Na1 O1 123.9(3) . .
O2 Na1 O1 61.1(2) . .
O7 Na1 O1 86.0(3) . .
O5 Na1 O4 104.7(2) . .
O3 Na1 O4 60.5(2) . .
O2 Na1 O4 128.0(2) . .
O7 Na1 O4 81.5(3) . .
O1 Na1 O4 157.3(3) . .
O5 Na1 Cu1 86.07(16) . .
O3 Na1 Cu1 33.83(14) . .
O2 Na1 Cu1 33.88(13) . .
O7 Na1 Cu1 167.0(2) . .
O1 Na1 Cu1 93.7(2) . .
O4 Na1 Cu1 94.29(19) . .
O5 Na1 Cu2 33.03(14) . .
O3 Na1 Cu2 82.37(16) . .
O2 Na1 Cu2 48.85(15) . .
O7 Na1 Cu2 133.5(2) . .
O1 Na1 Cu2 80.50(18) . .
O4 Na1 Cu2 121.6(2) . .
Cu1 Na1 Cu2 59.02(6) . .
C2 O1 C1 116.0(9) . .
C2 O1 Na1 118.9(6) . .
C1 O1 Na1 125.1(8) . .
C7 O2 Cu1 125.2(5) . .
C7 O2 Na1 128.1(6) . .
Cu1 O2 Na1 101.9(2) . .
C21 O3 Cu1 126.7(6) . .
C21 O3 Na1 130.8(6) . .
Cu1 O3 Na1 102.4(3) . .
C22 O4 C20 116.8(9) . .
C22 O4 Na1 124.6(7) . .
C20 O4 Na1 117.3(6) . .
C23 O5 Cu2 119.1(6) . .
C23 O5 Na1 134.6(6) . .
Cu2 O5 Na1 106.2(3) . .
C25 O7 Na1 128.4(8) . .
C25 O7 H7A 115.8 . .
Na1 O7 H7A 115.8 . .
C8 N1 C9B 118.3(12) . .
C8 N1 C9 131.3(13) . .
C9B N1 C9 24.9(17) . .
C8 N1 Cu1 124.9(9) . .
C9B N1 Cu1 115.7(10) . .
C9 N1 Cu1 102.8(10) . .
C15 N2 C14 115.4(13) . .
C15 N2 C14B 123.4(12) . .
C14 N2 C14B 35.4(15) . .
C15 N2 Cu1 125.0(8) . .
C14 N2 Cu1 118.5(11) . .
C14B N2 Cu1 106.8(9) . .
N4 N3 Cu2 118.6(6) . .
N6 N4 N3 177.0(10) . .
N8 N7 Cu3 132.7(6) . .
N8 N7 Cu2 125.4(6) . .
Cu3 N7 Cu2 101.6(3) . .
N9 N8 N7 178.3(9) . .
N11 N10 Cu3 126.4(5) . .
N11 N10 Cu2 129.9(6) . 2_565
Cu3 N10 Cu2 101.7(3) . 2_565
N12 N11 N10 179.1(13) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C7 C2 C3 120.4(12) . .
C7 C2 O1 113.2(8) . .
C3 C2 O1 126.4(12) . .
C4 C3 C2 119.0(14) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C5 C4 C3 123.3(16) . .
C5 C4 H4A 118.4 . .
C3 C4 H4A 118.4 . .
C4 C5 C6 118.5(16) . .
C4 C5 H5A 120.8 . .
C6 C5 H5A 120.8 . .
C7 C6 C8 123.2(10) . .
C7 C6 C5 118.9(12) . .
C8 C6 C5 117.9(13) . .
O2 C7 C2 118.2(8) . .
O2 C7 C6 122.3(9) . .
C2 C7 C6 119.5(10) . .
N1 C8 C6 126.2(11) . .
N1 C8 H8A 116.9 . .
C6 C8 H8A 116.9 . .
N2 C15 C16 128.3(11) . .
N2 C15 H15A 115.9 . .
C16 C15 H15A 115.9 . .
C15 C16 C17 119.9(11) . .
C15 C16 C21 121.4(9) . .
C17 C16 C21 118.7(10) . .
C18 C17 C16 122.4(12) . .
C18 C17 H17A 118.8 . .
C16 C17 H17A 118.8 . .
C17 C18 C19 119.6(12) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C20 C19 C18 120.3(12) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
C19 C20 C21 122.7(12) . .
C19 C20 O4 125.1(12) . .
C21 C20 O4 112.2(9) . .
O3 C21 C20 119.0(9) . .
O3 C21 C16 124.7(9) . .
C20 C21 C16 116.3(9) . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O6 C23 O5 123.6(9) . .
O6 C23 C24 120.2(10) . .
O5 C23 C24 116.2(9) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C14 C9 C10 100.8(16) . .
C14 C9 N1 116(2) . .
C10 C9 N1 120.3(18) . .
C14 C9 H9A 106.3 . .
C10 C9 H9A 106.3 . .
N1 C9 H9A 106.3 . .
C9 C10 C11 114(2) . .
C9 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
C9 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 114(2) . .
C12 C11 H11A 108.6 . .
C10 C11 H11A 108.6 . .
C12 C11 H11B 108.6 . .
C10 C11 H11B 108.6 . .
H11A C11 H11B 107.6 . .
C13 C12 C11 106.0(18) . .
C13 C12 H12A 110.5 . .
C11 C12 H12A 110.5 . .
C13 C12 H12B 110.5 . .
C11 C12 H12B 110.5 . .
H12A C12 H12B 108.7 . .
C14 C13 C12 109(2) . .
C14 C13 H13A 110.0 . .
C12 C13 H13A 110.0 . .
C14 C13 H13B 110.0 . .
C12 C13 H13B 110.0 . .
H13A C13 H13B 108.3 . .
C13 C14 C9 111(3) . .
C13 C14 N2 93.2(14) . .
C9 C14 N2 100.2(15) . .
C13 C14 H14A 116.3 . .
C9 C14 H14A 116.3 . .
N2 C14 H14A 116.3 . .
C10B C9B C14B 126(2) . .
C10B C9B N1 113.1(15) . .
C14B C9B N1 100.5(15) . .
C10B C9B H9BA 105.1 . .
C14B C9B H9BA 105.1 . .
N1 C9B H9BA 105.1 . .
C9B C10B C11B 102.3(16) . .
C9B C10B H10C 111.3 . .
C11B C10B H10C 111.3 . .
C9B C10B H10D 111.3 . .
C11B C10B H10D 111.3 . .
H10C C10B H10D 109.2 . .
C12B C11B C10B 115(2) . .
C12B C11B H11C 108.5 . .
C10B C11B H11C 108.5 . .
C12B C11B H11D 108.5 . .
C10B C11B H11D 108.5 . .
H11C C11B H11D 107.5 . .
C11B C12B C13B 118.0(18) . .
C11B C12B H12C 107.8 . .
C13B C12B H12C 107.8 . .
C11B C12B H12D 107.8 . .
C13B C12B H12D 107.8 . .
H12C C12B H12D 107.1 . .
C12B C13B C14B 117.1(17) . .
C12B C13B H13C 108.0 . .
C14B C13B H13C 108.0 . .
C12B C13B H13D 108.0 . .
C14B C13B H13D 108.0 . .
H13C C13B H13D 107.3 . .
C9B C14B C13B 103.2(18) . .
C9B C14B N2 108.6(16) . .
C13B C14B N2 117.1(16) . .
C9B C14B H14B 109.2 . .
C13B C14B H14B 109.2 . .
N2 C14B H14B 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.901(5) .
Cu1 O3 1.902(5) .
Cu1 N2 1.905(8) .
Cu1 N1 1.908(8) .
Cu1 Na1 3.336(3) .
Cu2 O5 1.926(5) .
Cu2 N3 1.942(7) .
Cu2 N10 1.985(6) 2_565
Cu2 N7 1.997(6) .
Cu2 Cu3 3.0579(11) .
Cu2 Na1 3.392(3) .
Cu3 N7 1.950(7) .
Cu3 N7 1.950(7) 2_565
Cu3 N10 1.959(6) 2_565
Cu3 N10 1.959(6) .
Cu3 Cu2 3.0579(11) 2_565
Na1 O5 2.307(7) .
Na1 O3 2.362(6) .
Na1 O2 2.377(6) .
Na1 O7 2.419(7) .
Na1 O1 2.625(8) .
Na1 O4 2.686(7) .
O1 C2 1.387(11) .
O1 C1 1.400(11) .
O2 C7 1.331(9) .
O3 C21 1.287(9) .
O4 C22 1.389(10) .
O4 C20 1.402(12) .
O5 C23 1.306(11) .
O6 C23 1.191(10) .
O7 C25 1.395(12) .
O7 H7A 0.9300 .
N1 C8 1.285(14) .
N1 C9B 1.504(15) .
N1 C9 1.544(16) .
N2 C15 1.292(13) .
N2 C14 1.522(15) .
N2 C14B 1.558(15) .
N3 N4 1.228(10) .
N4 N6 1.156(10) .
N7 N8 1.203(9) .
N8 N9 1.161(10) .
N10 N11 1.227(9) .
N10 Cu2 1.985(6) 2_565
N11 N12 1.111(10) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C7 1.375(12) .
C2 C3 1.383(14) .
C3 C4 1.369(18) .
C3 H3A 0.9300 .
C4 C5 1.33(2) .
C4 H4A 0.9300 .
C5 C6 1.426(16) .
C5 H5A 0.9300 .
C6 C7 1.411(12) .
C6 C8 1.418(16) .
C8 H8A 0.9300 .
C15 C16 1.365(13) .
C15 H15A 0.9300 .
C16 C17 1.410(13) .
C16 C21 1.450(12) .
C17 C18 1.336(16) .
C17 H17A 0.9300 .
C18 C19 1.397(16) .
C18 H18A 0.9300 .
C19 C20 1.365(14) .
C19 H19A 0.9300 .
C20 C21 1.398(12) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.521(11) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C9 C14 1.492(14) .
C9 C10 1.497(14) .
C9 H9A 0.9800 .
C10 C11 1.506(15) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.498(14) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.485(14) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.473(15) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 H14A 0.9800 .
C9B C10B 1.479(14) .
C9B C14B 1.480(14) .
C9B H9BA 0.9800 .
C10B C11B 1.501(15) .
C10B H10C 0.9700 .
C10B H10D 0.9700 .
C11B C12B 1.469(14) .
C11B H11C 0.9700 .
C11B H11D 0.9700 .
C12B C13B 1.479(14) .
C12B H12C 0.9700 .
C12B H12D 0.9700 .
C13B C14B 1.487(14) .
C13B H13C 0.9700 .
C13B H13D 0.9700 .
C14B H14B 0.9800 .
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
O7 H7A O6 0.93 1.94 2.780(10) 149.9 2
C9 H9A N9 0.98 2.58 3.33(3) 133.3 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168350719
