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#$Date: 2022-06-29 12:06:58 +0300 (Wed, 29 Jun 2022) $
#$Revision: 276385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/91/4329168.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_4329168
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Loganathan Nagarajan'
'Sakiat Hossain'
'Kandasamy Gopal'
'Surajit Ghosh'
'Sandeep Verma'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208 016
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_section_title
;
 Multicomponent Assembly of Anionic and Neutral Decanuclear Copper(II)
 Phosphonate Cages
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5605
_journal_page_last               5616
_journal_paper_doi               10.1021/ic202510d
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C56 H98 Cu10 N16 O22 P6'
_chemical_formula_sum            'C56 H98 Cu10 N16 O22 P6'
_chemical_formula_weight         2168.83
_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
_cell_angle_alpha                116.225(3)
_cell_angle_beta                 104.829(3)
_cell_angle_gamma                99.540(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4076(10)
_cell_length_b                   16.2503(14)
_cell_length_c                   16.3249(11)
_cell_measurement_reflns_used    2482
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.79
_cell_measurement_theta_min      2.38
_cell_volume                     2485.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Apex 2 CCD area detector'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0765
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13143
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    2.253
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.437
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       prism
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.092
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+11.9546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                6917
_reflns_number_total             8799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202510d_si_002_3.cif
_cod_data_source_block           2
_cod_original_cell_volume        2485.0(3)
_cod_database_code               4329168
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
Cu1 Cu 0.59814(7) 0.19692(5) -0.20851(6) 0.0188(2) Uani 1 1 d .
Cu2 Cu 0.68096(7) 0.42672(5) -0.15410(5) 0.01334(18) Uani 1 1 d .
Cu3 Cu 0.94764(7) 0.64415(5) 0.00995(5) 0.01305(18) Uani 1 1 d .
Cu4 Cu 1.14538(7) 0.69015(5) 0.24429(5) 0.01420(19) Uani 1 1 d .
Cu5 Cu 1.25176(8) 0.56623(5) 0.34787(6) 0.0212(2) Uani 1 1 d .
P1 P 0.88008(14) 0.52332(10) 0.07023(11) 0.0115(3) Uani 1 1 d .
P2 P 0.72757(15) 0.60421(11) -0.17815(12) 0.0175(4) Uani 1 1 d .
P3 P 1.14579(15) 0.84577(11) 0.18911(12) 0.0160(3) Uani 1 1 d .
O1 O 0.7261(4) 0.3191(3) -0.1483(3) 0.0166(9) Uani 1 1 d .
O2 O 0.9167(4) 0.4362(3) 0.0620(3) 0.0163(9) Uani 1 1 d .
O3 O 0.8226(4) 0.5194(3) -0.0289(3) 0.0115(8) Uani 1 1 d .
O4 O 0.9941(4) 0.6189(3) 0.1224(3) 0.0146(9) Uani 1 1 d .
O5 O 0.6402(4) 0.5308(3) -0.1672(3) 0.0182(9) Uani 1 1 d .
O6 O 0.8618(4) 0.6567(3) -0.0972(3) 0.0239(10) Uani 1 1 d .
O7 O 1.2628(5) 0.4402(3) 0.2802(3) 0.0305(11) Uani 1 1 d .
O8 O 1.0696(4) 0.7709(3) 0.0814(3) 0.0228(10) Uani 1 1 d .
O9 O 1.1227(4) 0.8125(3) 0.2589(3) 0.0170(9) Uani 1 1 d .
O10 O 0.7114(4) 0.1211(3) -0.2081(4) 0.0271(11) Uani 1 1 d .
O11 O 1.1674(5) 0.5722(3) 0.2340(3) 0.0187(10) Uani 1 1 d .
N1 N 0.5164(5) 0.0365(4) -0.1833(4) 0.0227(12) Uani 1 1 d .
N2 N 0.4774(5) 0.1077(3) -0.1915(4) 0.0208(12) Uani 1 1 d .
N3 N 0.4810(5) 0.2390(3) -0.2776(4) 0.0182(11) Uani 1 1 d .
N4 N 0.5182(5) 0.3341(3) -0.2559(4) 0.0158(11) Uani 1 1 d .
N5 N 1.2773(5) 0.7567(4) 0.3768(4) 0.0207(12) Uani 1 1 d .
N6 N 1.3221(5) 0.7080(4) 0.4203(4) 0.0196(12) Uani 1 1 d .
N7 N 1.1858(6) 0.6034(5) 0.5214(5) 0.0464(18) Uani 1 1 d .
N8 N 1.2308(6) 0.5478(4) 0.4553(4) 0.0309(14) Uani 1 1 d .
C1 C 0.4683(9) -0.0856(6) -0.1351(8) 0.060(3) Uani 1 1 d .
H1A H 0.4434 -0.1441 -0.1971 0.090 Uiso 1 1 calc R
H1B H 0.4201 -0.0962 -0.0983 0.090 Uiso 1 1 calc R
H1C H 0.5580 -0.0675 -0.0987 0.090 Uiso 1 1 calc R
C2 C 0.4422(7) -0.0063(5) -0.1525(6) 0.0315(17) Uani 1 1 d .
C3 C 0.3509(6) 0.0377(5) -0.1412(6) 0.0326(17) Uani 1 1 d .
H3 H 0.2848 0.0234 -0.1212 0.039 Uiso 1 1 calc R
C4 C 0.3776(6) 0.1086(4) -0.1661(5) 0.0248(15) Uani 1 1 d .
H4 H 0.3308 0.1506 -0.1648 0.030 Uiso 1 1 calc R
C5 C 0.3141(10) 0.0848(5) -0.4040(7) 0.063(3) Uani 1 1 d .
H5A H 0.3740 0.0522 -0.4225 0.095 Uiso 1 1 calc R
H5B H 0.2394 0.0621 -0.4614 0.095 Uiso 1 1 calc R
H5C H 0.2899 0.0717 -0.3578 0.095 Uiso 1 1 calc R
C6 C 0.3734(7) 0.1889(5) -0.3591(5) 0.0330(17) Uani 1 1 d .
C7 C 0.3402(7) 0.2521(5) -0.3904(5) 0.0319(17) Uani 1 1 d .
H7 H 0.2697 0.2371 -0.4444 0.038 Uiso 1 1 calc R
C8 C 0.4337(6) 0.3420(5) -0.3248(5) 0.0233(14) Uani 1 1 d .
H8 H 0.4374 0.3981 -0.3278 0.028 Uiso 1 1 calc R
C9 C 0.6394(7) 0.7442(5) -0.0695(5) 0.0290(16) Uani 1 1 d .
H9A H 0.5971 0.7916 -0.0647 0.043 Uiso 1 1 calc R
H9B H 0.7240 0.7753 -0.0196 0.043 Uiso 1 1 calc R
H9C H 0.5915 0.6965 -0.0606 0.043 Uiso 1 1 calc R
C10 C 0.6486(6) 0.6945(5) -0.1718(5) 0.0226(14) Uani 1 1 d .
C11 C 0.5153(6) 0.6463(5) -0.2496(5) 0.0311(17) Uani 1 1 d .
H11A H 0.4741 0.6944 -0.2448 0.047 Uiso 1 1 calc R
H11B H 0.4667 0.5994 -0.2401 0.047 Uiso 1 1 calc R
H11C H 0.5202 0.6146 -0.3136 0.047 Uiso 1 1 calc R
C12 C 0.7295(6) 0.7708(5) -0.1841(5) 0.0272(15) Uani 1 1 d .
H12A H 0.7385 0.7398 -0.2466 0.041 Uiso 1 1 calc R
H12B H 0.8126 0.8019 -0.1324 0.041 Uiso 1 1 calc R
H12C H 0.6878 0.8182 -0.1811 0.041 Uiso 1 1 calc R
C13 C 1.0973(6) 0.9527(4) 0.2164(5) 0.0205(14) Uani 1 1 d .
C14 C 0.9540(6) 0.9248(5) 0.2001(6) 0.0375(19) Uani 1 1 d .
H14A H 0.9248 0.9793 0.2095 0.056 Uiso 1 1 calc R
H14B H 0.9417 0.9061 0.2462 0.056 Uiso 1 1 calc R
H14C H 0.9060 0.8716 0.1343 0.056 Uiso 1 1 calc R
C15 C 1.1156(8) 0.9893(5) 0.1480(7) 0.044(2) Uani 1 1 d .
H15A H 1.0998 1.0503 0.1688 0.066 Uiso 1 1 calc R
H15B H 1.0567 0.9432 0.0820 0.066 Uiso 1 1 calc R
H15C H 1.2017 0.9977 0.1499 0.066 Uiso 1 1 calc R
C16 C 1.1728(7) 1.0324(5) 0.3216(5) 0.0366(19) Uani 1 1 d .
H16A H 1.2625 1.0415 0.3357 0.055 Uiso 1 1 calc R
H16B H 1.1474 1.0148 0.3649 0.055 Uiso 1 1 calc R
H16C H 1.1564 1.0914 0.3311 0.055 Uiso 1 1 calc R
C17 C 1.3468(6) 0.8494(4) 0.4344(5) 0.0237(15) Uani 1 1 d .
H17 H 1.3364 0.8982 0.4208 0.028 Uiso 1 1 calc R
C18 C 1.4376(7) 0.8629(5) 0.5184(5) 0.0289(16) Uani 1 1 d .
H18 H 1.4974 0.9207 0.5715 0.035 Uiso 1 1 calc R
C19 C 1.4194(6) 0.7716(5) 0.5053(5) 0.0262(15) Uani 1 1 d .
C20 C 1.4943(7) 0.7405(5) 0.5704(5) 0.0342(17) Uani 1 1 d .
H20A H 1.5147 0.7875 0.6381 0.051 Uiso 1 1 calc R
H20B H 1.5721 0.7356 0.5590 0.051 Uiso 1 1 calc R
H20C H 1.4440 0.6787 0.5556 0.051 Uiso 1 1 calc R
C21 C 1.1161(14) 0.6143(9) 0.6569(8) 0.095(4) Uani 1 1 d .
H21A H 1.0841 0.6619 0.6476 0.142 Uiso 1 1 calc R
H21B H 1.1834 0.6456 0.7205 0.142 Uiso 1 1 calc R
H21C H 1.0480 0.5674 0.6528 0.142 Uiso 1 1 calc R
C22 C 1.1686(9) 0.5635(9) 0.5768(6) 0.065(3) Uani 1 1 d .
C23 C 1.1976(11) 0.4784(9) 0.5422(9) 0.077(4) Uani 1 1 d .
H23 H 1.1921 0.4350 0.5649 0.093 Uiso 1 1 calc R
C24 C 1.2371(9) 0.4715(7) 0.4660(8) 0.059(3) Uani 1 1 d .
H24 H 1.2637 0.4215 0.4284 0.070 Uiso 1 1 calc R
C25 C 0.7677(6) 0.5457(4) 0.1317(5) 0.0184(13) Uani 1 1 d U
C26 C 0.8296(7) 0.5577(6) 0.2354(5) 0.0339(18) Uani 1 1 d .
H26A H 0.7670 0.5602 0.2654 0.051 Uiso 1 1 calc R
H26B H 0.9008 0.6166 0.2761 0.051 Uiso 1 1 calc R
H26C H 0.8588 0.5037 0.2282 0.051 Uiso 1 1 calc R
C27 C 0.6419(6) 0.4594(5) 0.0711(6) 0.0305(17) Uani 1 1 d .
H27A H 0.5801 0.4742 0.1010 0.046 Uiso 1 1 calc R
H27B H 0.6581 0.4027 0.0695 0.046 Uiso 1 1 calc R
H27C H 0.6093 0.4477 0.0053 0.046 Uiso 1 1 calc R
C28 C 0.7400(7) 0.6395(5) 0.1420(5) 0.0254(15) Uani 1 1 d .
H28A H 0.6994 0.6300 0.0778 0.038 Uiso 1 1 calc R
H28B H 0.8190 0.6922 0.1765 0.038 Uiso 1 1 calc R
H28C H 0.6845 0.6543 0.1781 0.038 Uiso 1 1 calc R
H101 H 0.773(7) 0.330(5) -0.090(6) 0.03(2) Uiso 1 1 d .
H102 H 1.113(6) 0.530(4) 0.188(4) 0.003(16) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
O1 Cu1 O10 97.50(18) . .
O1 Cu1 N3 89.67(19) . .
O10 Cu1 N3 150.2(2) . .
O1 Cu1 N2 147.1(2) . .
O10 Cu1 N2 88.44(18) . .
N3 Cu1 N2 101.0(2) . .
O5 Cu2 N4 91.89(19) . .
O5 Cu2 O1 176.10(18) . .
N4 Cu2 O1 87.68(19) . .
O5 Cu2 O3 90.49(17) . .
N4 Cu2 O3 165.24(18) . .
O1 Cu2 O3 90.90(17) . .
O5 Cu2 O11 90.82(15) . 2_765
N4 Cu2 O11 107.01(18) . 2_765
O1 Cu2 O11 85.61(15) . 2_765
O3 Cu2 O11 87.51(16) . 2_765
O6 Cu3 O8 94.66(18) . .
O6 Cu3 O3 97.55(17) . .
O8 Cu3 O3 164.64(17) . .
O6 Cu3 O4 165.55(16) . .
O8 Cu3 O4 94.85(17) . .
O3 Cu3 O4 71.48(16) . .
O6 Cu3 O2 96.30(17) . 2_765
O8 Cu3 O2 95.48(16) . 2_765
O3 Cu3 O2 92.41(14) . 2_765
O4 Cu3 O2 93.60(14) . 2_765
O6 Cu3 P1 132.30(13) . .
O8 Cu3 P1 130.18(14) . .
O3 Cu3 P1 35.64(11) . .
O4 Cu3 P1 35.87(11) . .
O2 Cu3 P1 94.73(9) 2_765 .
O11 Cu4 O4 91.50(19) . .
O11 Cu4 O9 178.26(18) . .
O4 Cu4 O9 89.49(16) . .
O11 Cu4 N5 86.8(2) . .
O4 Cu4 N5 170.30(19) . .
O9 Cu4 N5 92.03(19) . .
O11 Cu4 O1 87.27(16) . 2_765
O4 Cu4 O1 88.49(16) . 2_765
O9 Cu4 O1 94.18(15) . 2_765
N5 Cu4 O1 100.95(19) . 2_765
O7 Cu5 O11 97.03(19) . .
O7 Cu5 N6 153.2(2) . .
O11 Cu5 N6 88.1(2) . .
O7 Cu5 N8 91.7(2) . .
O11 Cu5 N8 145.5(2) . .
N6 Cu5 N8 98.8(2) . .
O2 P1 O3 115.0(2) . .
O2 P1 O4 115.2(2) . .
O3 P1 O4 97.9(2) . .
O2 P1 C25 111.9(2) . .
O3 P1 C25 107.7(3) . .
O4 P1 C25 108.2(3) . .
O2 P1 Cu3 131.79(16) . .
O3 P1 Cu3 48.64(14) . .
O4 P1 Cu3 49.27(15) . .
C25 P1 Cu3 116.3(2) . .
O5 P2 O6 114.4(2) . .
O5 P2 O7 112.4(3) . 2_765
O6 P2 O7 110.3(3) . 2_765
O5 P2 C10 105.9(3) . .
O6 P2 C10 108.1(3) . .
O7 P2 C10 105.2(3) 2_765 .
O9 P3 O8 113.5(2) . .
O9 P3 O10 111.4(3) . 2_765
O8 P3 O10 110.8(3) . 2_765
O9 P3 C13 107.7(3) . .
O8 P3 C13 107.7(3) . .
O10 P3 C13 105.3(2) 2_765 .
Cu1 O1 Cu2 120.3(2) . .
Cu1 O1 Cu4 109.50(19) . 2_765
Cu2 O1 Cu4 93.38(16) . 2_765
P1 O2 Cu3 133.5(2) . 2_765
P1 O3 Cu2 134.7(2) . .
P1 O3 Cu3 95.7(2) . .
Cu2 O3 Cu3 129.58(19) . .
P1 O4 Cu4 136.3(2) . .
P1 O4 Cu3 94.9(2) . .
Cu4 O4 Cu3 128.47(19) . .
P2 O5 Cu2 125.2(2) . .
P2 O6 Cu3 133.5(2) . .
P2 O7 Cu5 123.5(3) 2_765 .
P3 O8 Cu3 135.8(3) . .
P3 O9 Cu4 120.7(2) . .
P3 O10 Cu1 125.7(2) 2_765 .
Cu4 O11 Cu5 121.5(2) . .
Cu4 O11 Cu2 92.80(16) . 2_765
Cu5 O11 Cu2 106.4(2) . 2_765
C2 N1 N2 111.3(5) . .
C4 N2 N1 105.9(5) . .
C4 N2 Cu1 136.3(4) . .
N1 N2 Cu1 116.2(4) . .
C6 N3 N4 108.3(5) . .
C6 N3 Cu1 131.6(4) . .
N4 N3 Cu1 118.8(4) . .
C8 N4 N3 108.3(5) . .
C8 N4 Cu2 129.5(4) . .
N3 N4 Cu2 121.5(4) . .
C17 N5 N6 108.0(5) . .
C17 N5 Cu4 129.4(5) . .
N6 N5 Cu4 122.2(4) . .
C19 N6 N5 108.4(5) . .
C19 N6 Cu5 132.6(4) . .
N5 N6 Cu5 118.6(4) . .
N8 N7 C22 108.7(8) . .
C24 N8 N7 108.2(6) . .
C24 N8 Cu5 126.8(6) . .
N7 N8 Cu5 124.2(5) . .
N1 C2 C3 106.8(6) . .
N1 C2 C1 121.3(6) . .
C3 C2 C1 131.8(6) . .
C2 C3 C4 105.5(6) . .
N2 C4 C3 110.5(6) . .
N3 C6 C7 108.5(6) . .
N3 C6 C5 121.6(7) . .
C7 C6 C5 129.9(7) . .
C8 C7 C6 106.3(6) . .
N4 C8 C7 108.6(6) . .
C11 C10 C9 109.0(6) . .
C11 C10 C12 111.1(5) . .
C9 C10 C12 109.1(5) . .
C11 C10 P2 110.2(5) . .
C9 C10 P2 107.9(4) . .
C12 C10 P2 109.4(4) . .
C16 C13 C15 109.3(6) . .
C16 C13 C14 109.2(6) . .
C15 C13 C14 108.5(6) . .
C16 C13 P3 111.0(5) . .
C15 C13 P3 110.7(5) . .
C14 C13 P3 108.2(4) . .
N5 C17 C18 109.7(6) . .
C19 C18 C17 104.6(6) . .
N6 C19 C18 109.4(6) . .
N6 C19 C20 122.0(6) . .
C18 C19 C20 128.6(6) . .
N7 C22 C23 108.6(8) . .
N7 C22 C21 117.9(11) . .
C23 C22 C21 133.4(10) . .
C22 C23 C24 105.1(8) . .
N8 C24 C23 109.5(9) . .
C28 C25 C27 109.7(5) . .
C28 C25 C26 110.6(5) . .
C27 C25 C26 109.7(5) . .
C28 C25 P1 108.8(4) . .
C27 C25 P1 109.9(4) . .
C26 C25 P1 108.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.902(4) .
Cu1 O10 1.929(4) .
Cu1 N3 1.933(5) .
Cu1 N2 1.992(5) .
Cu2 O5 1.912(4) .
Cu2 N4 1.939(5) .
Cu2 O1 1.938(4) .
Cu2 O3 1.959(4) .
Cu2 O11 2.420(4) 2_765
Cu3 O6 1.888(4) .
Cu3 O8 1.907(4) .
Cu3 O3 1.998(4) .
Cu3 O4 2.014(4) .
Cu3 O2 2.392(4) 2_765
Cu3 P1 2.6482(15) .
Cu4 O11 1.913(4) .
Cu4 O4 1.955(4) .
Cu4 O9 1.965(4) .
Cu4 N5 1.959(5) .
Cu4 O1 2.381(4) 2_765
Cu5 O7 1.894(4) .
Cu5 O11 1.915(5) .
Cu5 N6 1.961(5) .
Cu5 N8 1.970(5) .
P1 O2 1.502(4) .
P1 O3 1.551(4) .
P1 O4 1.557(4) .
P1 C25 1.809(6) .
P2 O5 1.527(4) .
P2 O6 1.534(5) .
P2 O7 1.538(5) 2_765
P2 C10 1.824(6) .
P3 O9 1.520(4) .
P3 O8 1.518(4) .
P3 O10 1.530(4) 2_765
P3 C13 1.812(6) .
O1 Cu4 2.381(4) 2_765
O2 Cu3 2.392(4) 2_765
O7 P2 1.538(5) 2_765
O10 P3 1.530(4) 2_765
O11 Cu2 2.420(4) 2_765
N1 C2 1.336(8) .
N1 N2 1.352(6) .
N2 C4 1.308(8) .
N3 C6 1.347(8) .
N3 N4 1.384(6) .
N4 C8 1.350(8) .
N5 C17 1.324(8) .
N5 N6 1.355(7) .
N6 C19 1.338(8) .
N7 N8 1.348(8) .
N7 C22 1.359(11) .
N8 C24 1.338(9) .
C1 C2 1.496(9) .
C2 C3 1.363(9) .
C3 C4 1.394(9) .
C5 C6 1.458(10) .
C6 C7 1.398(10) .
C7 C8 1.391(9) .
C9 C10 1.542(9) .
C10 C11 1.509(9) .
C10 C12 1.538(8) .
C13 C16 1.508(9) .
C13 C15 1.520(9) .
C13 C14 1.541(8) .
C17 C18 1.391(9) .
C18 C19 1.373(9) .
C19 C20 1.505(9) .
C21 C22 1.537(15) .
C22 C23 1.378(15) .
C23 C24 1.395(13) .
C25 C28 1.554(8) .
C25 C27 1.544(9) .
C25 C26 1.566(9) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 526 113 ' '
2 0.492 0.458 0.554 8 1 ' '
3 0.508 0.542 0.446 8 1 ' '
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-06-29T12:05:00+03:00
;
 Removed the '_chemical_name_systematic' data item that had an incorrect value.
;
