#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:36:51 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304762 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720510.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_7720510
loop_
_publ_author_name
'Hadjikakou, S. K.'
'Koufou, T. M.'
'Banti, C. N.'
'Tsoureas, N.'
'Raptopoulou, C. P.'
'Psycharis, V.'
'Mitsopoulou, C. A.'
_publ_section_title
;
 Chirality-controlled biomolecular recognition in Cu(I) metallodrugs: the
 first enantiomorphic CuP₂O₂ systems with dual
 DNA/LOX activity.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3687
_journal_page_last               3702
_journal_paper_doi               10.1039/d5dt02906f
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C66 H70.5 Cu N2 O4.25 P3'
_chemical_formula_weight         1116.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2025-09-20 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.690(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.5498(11)
_cell_length_b                   11.0860(6)
_cell_length_c                   23.7143(12)
_cell_measurement_reflns_used    61214
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.23
_cell_volume                     5887.9(5)
_computing_cell_refinement       'CrystalClear, Rigaku MSC< 2005'
_computing_data_collection       'CrystalClear, Rigaku MSC< 2005'
_computing_data_reduction        'CrystalClear, Rigaku MSC< 2005'
_computing_molecular_graphics    'Diamond ver.3.2'
_computing_publication_material  'publCIF J.Appl.Cryst. 2010, 43, 920'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IPDS'
_diffrn_measurement_method       'θ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0872
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            75261
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.223
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'CrystalClear, Rigaku MSC, 2005'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       paralelepiped
_exptl_crystal_F_000             2354
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Flack x determined using 4235 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     851
_refine_ls_number_reflns         12832
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0501P)²+5.9825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1145
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10510
_reflns_number_total             12832
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02906f2.cif
_cod_data_source_block           compound3
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C66 H70.50 Cu N2 O4.25 P3'
_cod_database_code               7720510
_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_min   0.844
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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 0.22423(2) 0.44835(5) 0.22225(2) 0.02379(14) Uani 1 1 d . . . . .
P1 P 0.32383(5) 0.40450(12) 0.21392(5) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.3389(2) 0.2441(5) 0.2038(2) 0.0261(10) Uani 1 1 d . . . . .
C2 C 0.3913(3) 0.1998(5) 0.1861(2) 0.0363(13) Uani 1 1 d . . . . .
C3 C 0.4004(3) 0.0781(6) 0.1800(3) 0.0413(14) Uani 1 1 d . . . . .
C4 C 0.3583(3) -0.0064(5) 0.1920(2) 0.0416(14) Uani 1 1 d . . . . .
C5 C 0.3058(3) 0.0376(6) 0.2104(3) 0.0403(13) Uani 1 1 d . . . . .
C6 C 0.2960(2) 0.1607(5) 0.2164(2) 0.0335(12) Uani 1 1 d . . . . .
C7 C 0.3689(4) -0.1390(7) 0.1852(4) 0.067(2) Uani 1 1 d . . . . .
H7A H 0.3319 -0.1832 0.1890 0.101 Uiso 1 1 calc R U . . .
H7B H 0.4002 -0.1660 0.2146 0.101 Uiso 1 1 calc R U . . .
H7C H 0.3814 -0.1544 0.1477 0.101 Uiso 1 1 calc R U . . .
C8 C 0.37987(18) 0.4417(5) 0.27374(18) 0.0258(10) Uani 1 1 d . . . . .
C9 C 0.4004(2) 0.3552(6) 0.3141(2) 0.0327(12) Uani 1 1 d . . . . .
C10 C 0.4400(3) 0.3887(7) 0.3612(3) 0.0433(15) Uani 1 1 d . . . . .
C11 C 0.4607(3) 0.5048(6) 0.3684(3) 0.0434(15) Uani 1 1 d . . . . .
C12 C 0.5035(4) 0.5414(9) 0.4199(3) 0.073(2) Uani 1 1 d . . . . .
H12A H 0.5128 0.4710 0.4443 0.109 Uiso 1 1 calc R U . . .
H12B H 0.4850 0.6040 0.4412 0.109 Uiso 1 1 calc R U . . .
H12C H 0.5404 0.5729 0.4074 0.109 Uiso 1 1 calc R U . . .
C13 C 0.4397(3) 0.5897(6) 0.3282(2) 0.0388(13) Uani 1 1 d . . . . .
C14 C 0.4001(2) 0.5594(5) 0.2818(2) 0.0323(12) Uani 1 1 d . . . . .
C15 C 0.3535(2) 0.4819(4) 0.1552(2) 0.0271(11) Uani 1 1 d . . . . .
C16 C 0.4148(2) 0.4934(5) 0.1509(2) 0.0320(12) Uani 1 1 d . . . . .
C17 C 0.4351(2) 0.5476(6) 0.1043(2) 0.0371(13) Uani 1 1 d . . . . .
C18 C 0.3953(2) 0.5934(5) 0.0603(2) 0.0356(12) Uani 1 1 d . . . . .
C19 C 0.4176(3) 0.6497(8) 0.0086(3) 0.0594(19) Uani 1 1 d . . . . .
H19A H 0.4480 0.7105 0.0207 0.089 Uiso 1 1 calc R U . . .
H19B H 0.3842 0.6881 -0.0149 0.089 Uiso 1 1 calc R U . . .
H19C H 0.4351 0.5870 -0.0135 0.089 Uiso 1 1 calc R U . . .
C20 C 0.3344(2) 0.5854(5) 0.0650(2) 0.0349(13) Uani 1 1 d . . . . .
C21 C 0.3140(2) 0.5323(5) 0.1124(2) 0.0326(12) Uani 1 1 d . . . . .
P2 P 0.15532(5) 0.38187(12) 0.14766(5) 0.0261(3) Uani 1 1 d . . . . .
C22 C 0.1875(2) 0.3597(5) 0.0804(2) 0.0291(11) Uani 1 1 d . . . . .
C23 C 0.2369(2) 0.2861(5) 0.0786(2) 0.0312(12) Uani 1 1 d . . . . .
C24 C 0.2664(3) 0.2794(6) 0.0302(2) 0.0374(13) Uani 1 1 d . . . . .
C25 C 0.2485(3) 0.3472(6) -0.0173(2) 0.0420(14) Uani 1 1 d . . . . .
C26 C 0.2811(4) 0.3416(8) -0.0689(3) 0.066(2) Uani 1 1 d . . . . .
H26A H 0.3228 0.3188 -0.0577 0.098 Uiso 1 1 calc R U . . .
H26B H 0.2796 0.4208 -0.0874 0.098 Uiso 1 1 calc R U . . .
H26C H 0.2621 0.2814 -0.0954 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1993(3) 0.4222(6) -0.0158(2) 0.0417(14) Uani 1 1 d . . . . .
C28 C 0.1692(2) 0.4285(6) 0.0322(2) 0.0369(13) Uani 1 1 d . . . . .
C29 C 0.1209(2) 0.2378(5) 0.1643(2) 0.0277(11) Uani 1 1 d . . . . .
C30 C 0.1443(2) 0.1262(6) 0.1521(2) 0.0372(13) Uani 1 1 d . . . . .
C31 C 0.1225(3) 0.0207(6) 0.1735(3) 0.0395(14) Uani 1 1 d . . . . .
C32 C 0.0767(2) 0.0224(5) 0.2080(2) 0.0338(12) Uani 1 1 d . . . . .
C33 C 0.0567(2) -0.0932(5) 0.2348(3) 0.0410(13) Uani 1 1 d . . . . .
H33A H 0.0307 -0.0732 0.2638 0.061 Uiso 1 1 calc R U . . .
H33B H 0.0918 -0.1372 0.2524 0.061 Uiso 1 1 calc R U . . .
H33C H 0.0349 -0.1437 0.2055 0.061 Uiso 1 1 calc R U . . .
C34 C 0.0518(2) 0.1326(5) 0.2181(2) 0.0332(12) Uani 1 1 d . . . . .
C35 C 0.0732(2) 0.2397(5) 0.1968(2) 0.0314(12) Uani 1 1 d . . . . .
C36 C 0.0906(2) 0.4766(5) 0.1241(2) 0.0307(12) Uani 1 1 d . . . . .
C37 C 0.0391(2) 0.4291(6) 0.0935(2) 0.0367(13) Uani 1 1 d . . . . .
C38 C -0.0067(3) 0.5029(7) 0.0708(3) 0.0445(16) Uani 1 1 d . . . . .
C39 C -0.0029(3) 0.6278(7) 0.0772(2) 0.0464(16) Uani 1 1 d . . . . .
C40 C -0.0528(3) 0.7100(8) 0.0517(3) 0.070(2) Uani 1 1 d . . . . .
H40A H -0.0696 0.7535 0.0822 0.105 Uiso 1 1 calc R U . . .
H40B H -0.0841 0.6616 0.0304 0.105 Uiso 1 1 calc R U . . .
H40C H -0.0369 0.7680 0.0261 0.105 Uiso 1 1 calc R U . . .
C41 C 0.0479(3) 0.6750(7) 0.1076(3) 0.0469(16) Uani 1 1 d . . . . .
C42 C 0.0941(3) 0.6004(5) 0.1309(2) 0.0387(13) Uani 1 1 d . . . . .
P3 P 0.19627(5) 0.41430(11) 0.31093(5) 0.0241(3) Uani 1 1 d . . . . .
C43 C 0.2174(2) 0.2623(4) 0.3348(2) 0.0247(10) Uani 1 1 d . . . . .
C44 C 0.1842(2) 0.1616(5) 0.3154(2) 0.0315(12) Uani 1 1 d . . . . .
C45 C 0.2039(3) 0.0461(5) 0.3285(3) 0.0377(13) Uani 1 1 d . . . . .
C46 C 0.2572(3) 0.0265(5) 0.3622(3) 0.0359(13) Uani 1 1 d . . . . .
C47 C 0.2913(2) 0.1258(5) 0.3815(2) 0.0335(12) Uani 1 1 d . . . . .
C48 C 0.2718(2) 0.2427(5) 0.3687(2) 0.0269(11) Uani 1 1 d . . . . .
C49 C 0.2781(3) -0.1006(6) 0.3762(3) 0.0547(17) Uani 1 1 d . . . . .
H49A H 0.2867 -0.1414 0.3414 0.082 Uiso 1 1 calc R U . . .
H49B H 0.2468 -0.1447 0.3929 0.082 Uiso 1 1 calc R U . . .
H49C H 0.3143 -0.0981 0.4033 0.082 Uiso 1 1 calc R U . . .
C50 C 0.2310(2) 0.5048(4) 0.3706(2) 0.0248(10) Uani 1 1 d . . . . .
C51 C 0.2849(2) 0.5631(5) 0.3657(2) 0.0306(12) Uani 1 1 d . . . . .
C52 C 0.3158(3) 0.6194(5) 0.4116(3) 0.0362(13) Uani 1 1 d . . . . .
C53 C 0.2952(2) 0.6212(5) 0.4645(2) 0.0332(12) Uani 1 1 d . . . . .
C54 C 0.3296(3) 0.6851(6) 0.5143(3) 0.0491(16) Uani 1 1 d . . . . .
H54A H 0.3714 0.6939 0.5074 0.074 Uiso 1 1 calc R U . . .
H54B H 0.3276 0.6378 0.5489 0.074 Uiso 1 1 calc R U . . .
H54C H 0.3122 0.7650 0.5188 0.074 Uiso 1 1 calc R U . . .
C55 C 0.2408(3) 0.5646(6) 0.4692(2) 0.0372(13) Uani 1 1 d . . . . .
C56 C 0.2093(3) 0.5062(5) 0.4235(2) 0.0328(12) Uani 1 1 d . . . . .
C57 C 0.1168(2) 0.4247(4) 0.31837(19) 0.0264(11) Uani 1 1 d . . . . .
C58 C 0.0825(3) 0.5086(6) 0.2858(2) 0.0373(13) Uani 1 1 d . . . . .
C59 C 0.0230(3) 0.5287(7) 0.2928(3) 0.0467(16) Uani 1 1 d . . . . .
C60 C -0.0041(2) 0.4647(6) 0.3329(2) 0.0421(14) Uani 1 1 d . . . . .
C61 C 0.0295(2) 0.3796(6) 0.3651(3) 0.0390(14) Uani 1 1 d . . . . .
C62 C 0.0893(2) 0.3601(5) 0.3581(2) 0.0326(12) Uani 1 1 d . . . . .
C63 C -0.0684(3) 0.4880(8) 0.3412(4) 0.070(2) Uani 1 1 d . . . . .
H63A H -0.0700 0.5415 0.3739 0.104 Uiso 1 1 calc R U . . .
H63B H -0.0880 0.4114 0.3481 0.104 Uiso 1 1 calc R U . . .
H63C H -0.0888 0.5262 0.3071 0.104 Uiso 1 1 calc R U . . .
N1 N 0.2177(3) 0.7161(5) 0.2356(2) 0.0585(17) Uani 1 1 d . . . . .
O1 O 0.2331(3) 0.6364(4) 0.2092(2) 0.0680(15) Uani 1 1 d . . . . .
O2 O 0.1798(3) 0.6968(7) 0.2706(4) 0.110(2) Uani 1 1 d . . . . .
O3 O 0.2135(4) 0.8197(6) 0.2266(4) 0.131(3) Uani 1 1 d . . . . .
N2 N 0.1055(2) 0.7502(5) 0.4496(2) 0.0509(14) Uani 1 1 d . . . . .
O4 O 0.0783(3) 0.6281(9) 0.5193(3) 0.127(3) Uani 1 1 d . . . . .
C64 C 0.0776(4) 0.6560(9) 0.4684(4) 0.076(3) Uani 1 1 d . . . . .
C65 C 0.1418(4) 0.8284(8) 0.4875(4) 0.072(2) Uani 1 1 d . . . . .
H65A H 0.1280 0.8255 0.5252 0.108 Uiso 1 1 calc R U . . .
H65B H 0.1386 0.9111 0.4730 0.108 Uiso 1 1 calc R U . . .
H65C H 0.1835 0.8019 0.4902 0.108 Uiso 1 1 calc R U . . .
C66 C 0.1056(4) 0.7673(9) 0.3897(3) 0.073(2) Uani 1 1 d . . . . .
H66A H 0.1458 0.7527 0.3794 0.110 Uiso 1 1 calc R U . . .
H66B H 0.0935 0.8503 0.3797 0.110 Uiso 1 1 calc R U . . .
H66C H 0.0774 0.7108 0.3692 0.110 Uiso 1 1 calc R U . . .
O1W O 0.0000 0.4059(13) 0.5000 0.065(4) Uani 0.5 2 d DS T P . .
H1W H -0.0320(13) 0.444(6) 0.4907 0.078 Uiso 0.5 1 d D U P . .
H2 H 0.424(2) 0.252(5) 0.181(2) 0.024(13) Uiso 1 1 d . . . . .
H3 H 0.436(3) 0.049(5) 0.169(2) 0.033(15) Uiso 1 1 d . . . . .
H5 H 0.276(2) -0.015(5) 0.219(2) 0.022(13) Uiso 1 1 d . . . . .
H6 H 0.276(3) 0.182(5) 0.247(3) 0.034(15) Uiso 1 1 d . . . . .
H9 H 0.386(3) 0.279(6) 0.311(3) 0.045(18) Uiso 1 1 d . . . . .
H10 H 0.449(3) 0.331(6) 0.379(3) 0.038(19) Uiso 1 1 d . . . . .
H13 H 0.455(3) 0.658(6) 0.332(3) 0.05(2) Uiso 1 1 d . . . . .
H14 H 0.387(2) 0.617(5) 0.259(2) 0.017(13) Uiso 1 1 d . . . . .
H16 H 0.4440(19) 0.463(5) 0.1805(19) 0.018(11) Uiso 1 1 d . . . . .
H17 H 0.481(3) 0.561(7) 0.102(3) 0.07(2) Uiso 1 1 d . . . . .
H20 H 0.300(3) 0.618(6) 0.032(3) 0.06(2) Uiso 1 1 d . . . . .
H21 H 0.270(3) 0.531(5) 0.116(2) 0.035(15) Uiso 1 1 d . . . . .
H23 H 0.251(3) 0.233(6) 0.110(3) 0.043(17) Uiso 1 1 d . . . . .
H24 H 0.307(2) 0.229(5) 0.031(2) 0.026(14) Uiso 1 1 d . . . . .
H27 H 0.186(2) 0.467(6) -0.047(2) 0.035(15) Uiso 1 1 d . . . . .
H28 H 0.137(2) 0.482(5) 0.029(2) 0.030(15) Uiso 1 1 d . . . . .
H30 H 0.177(3) 0.117(5) 0.123(3) 0.044(17) Uiso 1 1 d . . . . .
H31 H 0.141(3) -0.050(8) 0.168(3) 0.08(2) Uiso 1 1 d . . . . .
H34 H 0.022(3) 0.148(6) 0.242(3) 0.048(18) Uiso 1 1 d . . . . .
H35 H 0.057(2) 0.311(5) 0.203(2) 0.022(14) Uiso 1 1 d . . . . .
H37 H 0.031(3) 0.347(7) 0.089(3) 0.05(2) Uiso 1 1 d . . . . .
H38 H -0.040(3) 0.475(7) 0.052(3) 0.07(2) Uiso 1 1 d . . . . .
H41 H 0.053(3) 0.757(6) 0.111(3) 0.041(17) Uiso 1 1 d . . . . .
H42 H 0.131(3) 0.630(5) 0.150(2) 0.034(16) Uiso 1 1 d . . . . .
H44 H 0.150(3) 0.162(5) 0.295(2) 0.032(15) Uiso 1 1 d . . . . .
H45 H 0.179(3) -0.017(6) 0.314(3) 0.05(2) Uiso 1 1 d . . . . .
H47 H 0.329(2) 0.116(4) 0.405(2) 0.022(13) Uiso 1 1 d . . . . .
H48 H 0.294(3) 0.302(5) 0.381(2) 0.028(16) Uiso 1 1 d . . . . .
H51 H 0.295(3) 0.561(7) 0.329(3) 0.06(2) Uiso 1 1 d . . . . .
H52 H 0.354(4) 0.666(7) 0.403(3) 0.08(3) Uiso 1 1 d . . . . .
H55 H 0.227(2) 0.565(5) 0.510(2) 0.032(14) Uiso 1 1 d . . . . .
H56 H 0.175(3) 0.477(6) 0.433(3) 0.05(2) Uiso 1 1 d . . . . .
H58 H 0.099(2) 0.547(5) 0.260(2) 0.025(14) Uiso 1 1 d . . . . .
H59 H 0.000(3) 0.583(6) 0.268(3) 0.049(18) Uiso 1 1 d . . . . .
H61 H 0.014(3) 0.339(6) 0.395(3) 0.049(19) Uiso 1 1 d . . . . .
H62 H 0.111(3) 0.302(7) 0.374(3) 0.06(2) Uiso 1 1 d . . . . .
H64 H 0.053(4) 0.605(8) 0.433(4) 0.09(3) 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'
Cu Cu 0.3201 1.2651 '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'
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 P3 109.61(14) . . ?
O1 Cu1 P1 94.87(17) . . ?
P3 Cu1 P1 114.45(5) . . ?
O1 Cu1 P2 105.42(16) . . ?
P3 Cu1 P2 114.37(5) . . ?
P1 Cu1 P2 115.68(5) . . ?
C15 P1 C1 105.4(2) . . ?
C15 P1 C8 101.8(2) . . ?
C1 P1 C8 101.4(2) . . ?
C15 P1 Cu1 114.13(17) . . ?
C1 P1 Cu1 114.17(16) . . ?
C8 P1 Cu1 118.16(15) . . ?
C2 C1 C6 117.7(5) . . ?
C2 C1 P1 124.1(4) . . ?
C6 C1 P1 118.1(4) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 117(3) . . ?
C1 C2 H2 121(3) . . ?
C2 C3 C4 121.7(6) . . ?
C2 C3 H3 121(4) . . ?
C4 C3 H3 117(4) . . ?
C3 C4 C5 117.0(5) . . ?
C3 C4 C7 121.3(6) . . ?
C5 C4 C7 121.7(7) . . ?
C6 C5 C4 121.6(6) . . ?
C6 C5 H5 118(3) . . ?
C4 C5 H5 121(3) . . ?
C5 C6 C1 120.4(5) . . ?
C5 C6 H6 115(4) . . ?
C1 C6 H6 114(4) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C8 C9 118.3(5) . . ?
C14 C8 P1 120.2(4) . . ?
C9 C8 P1 121.3(4) . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 119(4) . . ?
C10 C9 H9 121(4) . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10 130(5) . . ?
C9 C10 H10 108(5) . . ?
C10 C11 C13 118.0(5) . . ?
C10 C11 C12 121.6(6) . . ?
C13 C11 C12 120.4(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 121.5(6) . . ?
C14 C13 H13 123(5) . . ?
C11 C13 H13 116(5) . . ?
C13 C14 C8 120.8(6) . . ?
C13 C14 H14 118(3) . . ?
C8 C14 H14 121(3) . . ?
C21 C15 C16 117.6(5) . . ?
C21 C15 P1 119.1(4) . . ?
C16 C15 P1 123.3(4) . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 118(3) . . ?
C15 C16 H16 121(3) . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 H17 122(4) . . ?
C18 C17 H17 117(4) . . ?
C17 C18 C20 118.3(5) . . ?
C17 C18 C19 120.8(5) . . ?
C20 C18 C19 121.0(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C21 120.8(5) . . ?
C18 C20 H20 123(4) . . ?
C21 C20 H20 116(4) . . ?
C15 C21 C20 121.1(5) . . ?
C15 C21 H21 119(3) . . ?
C20 C21 H21 120(3) . . ?
C36 P2 C29 102.8(2) . . ?
C36 P2 C22 101.1(2) . . ?
C29 P2 C22 106.7(2) . . ?
C36 P2 Cu1 119.14(17) . . ?
C29 P2 Cu1 111.88(16) . . ?
C22 P2 Cu1 113.77(16) . . ?
C23 C22 C28 117.3(5) . . ?
C23 C22 P2 120.3(4) . . ?
C28 C22 P2 121.8(4) . . ?
C22 C23 C24 121.3(5) . . ?
C22 C23 H23 122(4) . . ?
C24 C23 H23 116(4) . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24 118(3) . . ?
C23 C24 H24 120(3) . . ?
C24 C25 C27 117.6(5) . . ?
C24 C25 C26 121.4(6) . . ?
C27 C25 C26 121.0(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 C28 121.2(6) . . ?
C25 C27 H27 120(3) . . ?
C28 C27 H27 119(3) . . ?
C27 C28 C22 121.1(6) . . ?
C27 C28 H28 114(3) . . ?
C22 C28 H28 125(3) . . ?
C30 C29 C35 117.7(5) . . ?
C30 C29 P2 123.3(4) . . ?
C35 C29 P2 118.5(4) . . ?
C31 C30 C29 121.0(5) . . ?
C31 C30 H30 117(3) . . ?
C29 C30 H30 122(3) . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 120(5) . . ?
C32 C31 H31 118(5) . . ?
C34 C32 C31 117.5(5) . . ?
C34 C32 C33 121.7(5) . . ?
C31 C32 C33 120.7(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 C35 121.5(5) . . ?
C32 C34 H34 127(4) . . ?
C35 C34 H34 111(4) . . ?
C29 C35 C34 120.6(5) . . ?
C29 C35 H35 118(3) . . ?
C34 C35 H35 122(3) . . ?
C42 C36 C37 117.9(5) . . ?
C42 C36 P2 120.0(4) . . ?
C37 C36 P2 121.7(4) . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 H37 114(4) . . ?
C36 C37 H37 125(4) . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 123(5) . . ?
C39 C38 H38 116(5) . . ?
C41 C39 C38 117.9(6) . . ?
C41 C39 C40 120.8(7) . . ?
C38 C39 C40 121.3(6) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C42 121.2(7) . . ?
C39 C41 H41 120(4) . . ?
C42 C41 H41 118(4) . . ?
C36 C42 C41 120.8(6) . . ?
C36 C42 H42 116(4) . . ?
C41 C42 H42 123(4) . . ?
C43 P3 C57 104.7(2) . . ?
C43 P3 C50 101.2(2) . . ?
C57 P3 C50 103.1(2) . . ?
C43 P3 Cu1 110.25(16) . . ?
C57 P3 Cu1 117.11(15) . . ?
C50 P3 Cu1 118.58(16) . . ?
C44 C43 C48 117.8(5) . . ?
C44 C43 P3 121.8(4) . . ?
C48 C43 P3 120.0(4) . . ?
C45 C44 C43 121.5(5) . . ?
C45 C44 H44 112(4) . . ?
C43 C44 H44 127(4) . . ?
C44 C45 C46 120.9(6) . . ?
C44 C45 H45 117(4) . . ?
C46 C45 H45 122(4) . . ?
C45 C46 C47 118.5(5) . . ?
C45 C46 C49 120.2(6) . . ?
C47 C46 C49 121.3(5) . . ?
C48 C47 C46 121.2(5) . . ?
C48 C47 H47 118(3) . . ?
C46 C47 H47 121(3) . . ?
C47 C48 C43 120.2(5) . . ?
C47 C48 H48 119(4) . . ?
C43 C48 H48 121(4) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C56 118.1(5) . . ?
C51 C50 P3 119.2(4) . . ?
C56 C50 P3 122.3(4) . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 126(4) . . ?
C50 C51 H51 113(4) . . ?
C51 C52 C53 122.0(5) . . ?
C51 C52 H52 115(4) . . ?
C53 C52 H52 123(4) . . ?
C52 C53 C55 117.2(5) . . ?
C52 C53 C54 121.1(5) . . ?
C55 C53 C54 121.7(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C53 121.5(5) . . ?
C56 C55 H55 123(3) . . ?
C53 C55 H55 115(3) . . ?
C55 C56 C50 120.4(5) . . ?
C55 C56 H56 111(4) . . ?
C50 C56 H56 129(4) . . ?
C58 C57 C62 117.4(5) . . ?
C58 C57 P3 118.6(4) . . ?
C62 C57 P3 123.7(4) . . ?
C57 C58 C59 121.7(6) . . ?
C57 C58 H58 118(4) . . ?
C59 C58 H58 120(4) . . ?
C60 C59 C58 120.6(6) . . ?
C60 C59 H59 120(4) . . ?
C58 C59 H59 119(4) . . ?
C59 C60 C61 118.3(5) . . ?
C59 C60 C63 120.7(6) . . ?
C61 C60 C63 121.1(6) . . ?
C60 C61 C62 120.9(6) . . ?
C60 C61 H61 121(4) . . ?
C62 C61 H61 118(4) . . ?
C57 C62 C61 121.1(5) . . ?
C57 C62 H62 113(5) . . ?
C61 C62 H62 125(5) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O1 N1 O3 132.3(7) . . ?
O1 N1 O2 119.2(6) . . ?
O3 N1 O2 103.7(7) . . ?
N1 O1 Cu1 129.2(5) . . ?
C64 N2 C65 121.7(7) . . ?
C64 N2 C66 119.6(7) . . ?
C65 N2 C66 118.3(7) . . ?
O4 C64 N2 124.8(9) . . ?
O4 C64 H64 124(5) . . ?
N2 C64 H64 111(5) . . ?
N2 C65 H65A 109.5 . . ?
N2 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N2 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N2 C66 H66A 109.5 . . ?
N2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
N2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 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 O1 2.121(5) . ?
Cu1 P3 2.2958(13) . ?
Cu1 P1 2.3287(13) . ?
Cu1 P2 2.3337(13) . ?
P1 C15 1.827(5) . ?
P1 C1 1.831(5) . ?
P1 C8 1.834(4) . ?
C1 C2 1.389(7) . ?
C1 C6 1.395(7) . ?
C2 C3 1.375(8) . ?
C2 H2 0.96(5) . ?
C3 C4 1.387(9) . ?
C3 H3 0.92(6) . ?
C4 C5 1.398(9) . ?
C4 C7 1.501(9) . ?
C5 C6 1.392(8) . ?
C5 H5 0.94(5) . ?
C6 H6 0.93(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C14 1.388(8) . ?
C8 C9 1.395(8) . ?
C9 C10 1.397(8) . ?
C9 H9 0.91(7) . ?
C10 C11 1.373(9) . ?
C10 H10 0.78(6) . ?
C11 C13 1.382(9) . ?
C11 C12 1.523(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.377(8) . ?
C13 H13 0.84(7) . ?
C14 H14 0.87(5) . ?
C15 C21 1.386(7) . ?
C15 C16 1.405(7) . ?
C16 C17 1.383(8) . ?
C16 H16 0.96(5) . ?
C17 C18 1.390(8) . ?
C17 H17 1.04(7) . ?
C18 C20 1.393(8) . ?
C18 C19 1.514(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.394(8) . ?
C20 H20 1.09(7) . ?
C21 H21 1.01(6) . ?
P2 C36 1.832(5) . ?
P2 C29 1.838(5) . ?
P2 C22 1.844(5) . ?
C22 C23 1.385(8) . ?
C22 C28 1.397(8) . ?
C23 C24 1.395(8) . ?
C23 H23 0.97(6) . ?
C24 C25 1.376(8) . ?
C24 H24 1.07(5) . ?
C25 C27 1.391(9) . ?
C25 C26 1.500(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.392(7) . ?
C27 H27 0.92(6) . ?
C28 H28 0.93(6) . ?
C29 C30 1.389(8) . ?
C29 C35 1.394(7) . ?
C30 C31 1.388(8) . ?
C30 H30 1.07(6) . ?
C31 C32 1.389(8) . ?
C31 H31 0.90(9) . ?
C32 C34 1.378(8) . ?
C32 C33 1.522(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.400(8) . ?
C34 H34 0.95(6) . ?
C35 H35 0.89(5) . ?
C36 C42 1.383(8) . ?
C36 C37 1.398(7) . ?
C37 C38 1.377(8) . ?
C37 H37 0.93(7) . ?
C38 C39 1.395(10) . ?
C38 H38 0.88(7) . ?
C39 C41 1.384(10) . ?
C39 C40 1.517(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.394(8) . ?
C41 H41 0.92(6) . ?
C42 H42 0.96(6) . ?
P3 C43 1.824(5) . ?
P3 C57 1.825(5) . ?
P3 C50 1.835(5) . ?
C43 C44 1.392(7) . ?
C43 C48 1.402(7) . ?
C44 C45 1.379(8) . ?
C44 H44 0.87(6) . ?
C45 C46 1.381(8) . ?
C45 H45 0.94(7) . ?
C46 C47 1.390(8) . ?
C46 C49 1.511(8) . ?
C47 C48 1.390(7) . ?
C47 H47 0.97(5) . ?
C48 H48 0.86(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.392(7) . ?
C50 C56 1.398(7) . ?
C51 C52 1.374(8) . ?
C51 H51 0.94(7) . ?
C52 C53 1.389(8) . ?
C52 H52 1.04(8) . ?
C53 C55 1.394(8) . ?
C53 C54 1.511(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.387(8) . ?
C55 H55 1.05(6) . ?
C56 H56 0.90(6) . ?
C57 C58 1.385(7) . ?
C57 C62 1.385(7) . ?
C58 C59 1.390(8) . ?
C58 H58 0.87(6) . ?
C59 C60 1.382(9) . ?
C59 H59 0.96(7) . ?
C60 C61 1.383(9) . ?
C60 C63 1.508(8) . ?
C61 C62 1.396(8) . ?
C61 H61 0.93(7) . ?
C62 H62 0.87(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
N1 O1 1.159(7) . ?
N1 O3 1.170(8) . ?
N1 O2 1.277(9) . ?
N2 C64 1.323(10) . ?
N2 C65 1.433(9) . ?
N2 C66 1.434(9) . ?
O4 C64 1.243(10) . ?
C64 H64 1.11(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1W H1W 0.84(3) . ?
