#------------------------------------------------------------------------------
#$Date: 2026-05-05 11:19:48 +0200 (Tue, 05 May 2026) $
#$Revision: 305834 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/72/07/7720727.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_7720727
loop_
_publ_author_name
'Huo, Nan-Nan'
'Zhang, De-Ke'
'Wei, Yu-Zhen'
'Luo, Peng'
'Li, Si'
_publ_section_title
;
 Construction of bowl-shaped copper clusters and nitrate-selective
 sensing.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6015
_journal_page_last               6023
_journal_paper_doi               10.1039/d6dt00475j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C112 H115 Cu4 N7 O11 P4'
_chemical_formula_weight         2113.16
_chemical_name_systematic        Cu4-NO3
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2026-03-13 deposited with the CCDC.	2026-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   16.5963(4)
_cell_length_b                   16.5963(4)
_cell_length_c                   21.9862(5)
_cell_measurement_reflns_used    18358
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.0260
_cell_measurement_theta_min      2.3420
_cell_volume                     5244.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            43028
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.777
_diffrn_reflns_theta_min         2.982
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58156
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.828
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 3242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         8282
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0737P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                7326
_reflns_number_total             8282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00475j2.cif
_cod_data_source_block           Cu4-NO3
_cod_depositor_comments
'Adding full bibliography for 7720727--7720731.cif.'
_cod_original_cell_volume        5244.5(3)
_cod_database_code               7720727
_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   0.874
_shelx_estimated_absorpt_t_max   0.955
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'
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 0.333333 0.666667 0.57298(3) 0.02181(18) Uani 1 3 d S T P . .
Cu2 Cu 0.43578(3) 0.81149(3) 0.51566(2) 0.02606(13) Uani 1 1 d . . . . .
P1 P 0.333333 0.666667 0.67590(7) 0.0230(3) Uani 1 3 d S T P . .
P2 P 0.50794(7) 0.96637(7) 0.51289(5) 0.0277(2) Uani 1 1 d . . . . .
O1 O 0.1855(3) 0.8687(4) 0.31572(19) 0.0677(12) Uani 1 1 d . . . . .
O2 O 0.3876(2) 0.7527(2) 0.39880(15) 0.0433(8) Uani 1 1 d . . . . .
O3 O 0.9487(7) 1.1757(6) 0.7088(4) 0.151(3) Uani 1 1 d . U . . .
H3 H 0.8946 1.1670 0.7133 0.226 Uiso 1 1 calc R U . . .
O4 O 0.666667 1.333333 0.4987(4) 0.080(2) Uani 1 3 d S T P A .
O5 O 0.825(2) 0.917(2) 0.8309(19) 0.175(13) Uani 0.33333 1 d D U P . .
H5A H 0.7924 0.8545 0.8395 0.262 Uiso 0.3333 1 d . U P . .
N1 N 0.2303(3) 0.8317(3) 0.40494(18) 0.0412(9) Uani 1 1 d . . . . .
H1 H 0.2687 0.8146 0.4198 0.049 Uiso 1 1 calc R U . . .
N2 N 0.3019(4) 0.8348(4) 0.3166(2) 0.0547(11) Uani 1 1 d . . . . .
H2 H 0.3385 0.8233 0.3394 0.066 Uiso 1 1 calc R U . . .
N3 N 0.333333 0.666667 0.3986(3) 0.0343(14) Uani 1 3 d S T P . .
C1 C 0.4340(3) 0.6689(3) 0.71199(17) 0.0269(8) Uani 1 1 d . . . . .
C2 C 0.5214(3) 0.7245(3) 0.6866(2) 0.0356(9) Uani 1 1 d . . . . .
H2A H 0.5275 0.7579 0.6502 0.043 Uiso 1 1 calc R U . . .
C3 C 0.2313(3) 0.7704(3) 0.52102(18) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.5449(3) 0.9522(3) 0.6339(2) 0.0393(10) Uani 1 1 d . . . . .
H4 H 0.4830 0.9011 0.6339 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5927(4) 0.6838(4) 0.7662(2) 0.0442(11) Uani 1 1 d . . . . .
H5 H 0.6468 0.6895 0.7851 0.053 Uiso 1 1 calc R U . . .
C6 C 0.5976(4) 0.9734(4) 0.6860(2) 0.0478(12) Uani 1 1 d . . . . .
H6 H 0.5710 0.9387 0.7221 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2990(3) 0.7596(3) 0.53170(16) 0.0246(7) Uani 1 1 d . . . . .
C8 C 0.5998(3) 0.7315(4) 0.7140(2) 0.0422(11) Uani 1 1 d . . . . .
H8 H 0.6593 0.7700 0.6963 0.051 Uiso 1 1 calc R U . . .
C9 C 0.5842(3) 1.0292(3) 0.44961(18) 0.0309(8) Uani 1 1 d . . . . .
C10 C 0.2355(3) 0.8464(3) 0.3435(2) 0.0426(10) Uani 1 1 d . . . . .
C11 C 0.4266(3) 0.6197(3) 0.7654(2) 0.0361(10) Uani 1 1 d . . . . .
H11 H 0.3674 0.5818 0.7836 0.043 Uiso 1 1 calc R U . . .
C12 C 0.6000(3) 0.9795(3) 0.40621(19) 0.0382(10) Uani 1 1 d . . . . .
H12 H 0.5680 0.9135 0.4082 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3152(5) 0.8407(5) 0.2505(2) 0.0593(15) Uani 1 1 d . U . . .
H13A H 0.2637 0.7852 0.2308 0.071 Uiso 1 1 calc R U . . .
H13B H 0.3154 0.8967 0.2347 0.071 Uiso 1 1 calc R U . . .
C14 C 0.4307(3) 1.0151(3) 0.5196(2) 0.0326(9) Uani 1 1 d . . . . .
C15 C 0.6888(4) 1.0446(4) 0.6860(2) 0.0502(12) Uani 1 1 d . . . . .
H15 H 0.7258 1.0582 0.7216 0.060 Uiso 1 1 calc R U . . .
C16 C 0.1716(3) 0.8404(3) 0.4479(2) 0.0359(9) Uani 1 1 d . . . . .
C17 C 0.1167(3) 0.8170(3) 0.5514(2) 0.0383(10) Uani 1 1 d . . . . .
H17 H 0.1170 0.7962 0.5916 0.046 Uiso 1 1 calc R U . . .
C18 C 0.5813(3) 1.0050(3) 0.58082(18) 0.0306(9) Uani 1 1 d . . . . .
C19 C 0.1729(3) 0.8094(3) 0.5069(2) 0.0319(9) Uani 1 1 d . . . . .
C20 C 0.7077(4) 1.1205(5) 0.3554(2) 0.0567(15) Uani 1 1 d . . . . .
H20 H 0.7505 1.1516 0.3233 0.068 Uiso 1 1 calc R U . . .
C21 C 0.6733(3) 1.0768(3) 0.5817(2) 0.0411(10) Uani 1 1 d . . . . .
H21 H 0.7003 1.1129 0.5462 0.049 Uiso 1 1 calc R U . . .
C22 C 0.6911(4) 1.1718(4) 0.3983(2) 0.0471(12) Uani 1 1 d . . . . .
H22 H 0.7223 1.2377 0.3956 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3246(4) 1.0414(4) 0.5791(3) 0.0545(14) Uani 1 1 d . . . . .
H23 H 0.2967 1.0397 0.6171 0.065 Uiso 1 1 calc DR U . . .
C24 C 0.4049(4) 1.0442(4) 0.4683(3) 0.0487(12) Uani 1 1 d . . . . .
H24 H 0.4311 1.0438 0.4299 0.058 Uiso 1 1 calc R U . . .
C25 C 0.5050(4) 0.6264(4) 0.7915(2) 0.0456(11) Uani 1 1 d . . . . .
H25 H 0.4994 0.5917 0.8272 0.055 Uiso 1 1 calc R U . . .
C26 C 0.6289(3) 1.1264(3) 0.4450(2) 0.0390(10) Uani 1 1 d . . . . .
H26 H 0.6164 1.1611 0.4741 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3886(4) 1.0130(4) 0.5748(2) 0.0445(11) Uani 1 1 d . . . . .
H27 H 0.4049 0.9915 0.6102 0.053 Uiso 1 1 calc R U . . .
C28 C 0.6630(4) 1.0254(5) 0.3589(2) 0.0541(14) Uani 1 1 d . . . . .
H28 H 0.6747 0.9908 0.3294 0.065 Uiso 1 1 calc R U . . .
C29 C 0.0605(4) 0.8842(4) 0.4790(3) 0.0573(15) Uani 1 1 d . . . . .
H29 H 0.0220 0.9096 0.4694 0.069 Uiso 1 1 calc R U . . .
C30 C 0.0615(4) 0.8540(4) 0.5377(3) 0.0515(13) Uani 1 1 d . . . . .
H30 H 0.0239 0.8590 0.5684 0.062 Uiso 1 1 calc R U . . .
C31 C 0.3000(4) 1.0729(4) 0.5271(3) 0.0586(15) Uani 1 1 d . . . . .
H31 H 0.2557 1.0931 0.5298 0.070 Uiso 1 1 calc R U . . .
C32 C 0.3395(4) 1.0745(4) 0.4727(3) 0.0630(16) Uani 1 1 d . . . . .
H32 H 0.3230 1.0962 0.4375 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7255(4) 1.0958(4) 0.6339(2) 0.0496(12) Uani 1 1 d . . . . .
H33 H 0.7882 1.1452 0.6339 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1155(4) 0.8773(4) 0.4343(3) 0.0506(13) Uani 1 1 d . . . . .
H34 H 0.1146 0.8980 0.3942 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4032(7) 0.8460(9) 0.2372(4) 0.109(3) Uani 1 1 d . U . . .
H35A H 0.4544 0.9079 0.2480 0.164 Uiso 1 1 calc R U . . .
H35B H 0.4063 0.8349 0.1937 0.164 Uiso 1 1 calc R U . . .
H35C H 0.4084 0.7988 0.2609 0.164 Uiso 1 1 calc R U . . .
C36 C 0.9442(12) 1.0949(11) 0.6946(9) 0.174(7) Uani 1 1 d . U . . .
H36A H 0.9883 1.1052 0.6618 0.262 Uiso 1 1 calc R U . . .
H36B H 0.8810 1.0500 0.6812 0.262 Uiso 1 1 calc R U . . .
H36C H 0.9599 1.0704 0.7305 0.262 Uiso 1 1 calc R U . . .
C37 C 0.666667 1.333333 0.5521(6) 0.081(3) Uani 1 3 d DS TU P . .
C39 C 0.839(4) 0.911(5) 0.7690(18) 0.21(2) Uani 0.33333 1 d D U P . .
H39B H 0.8998 0.9588 0.7537 0.317 Uiso 0.33333 1 d R U P . .
H39A H 0.7897 0.9154 0.7469 0.317 Uiso 0.33333 1 d R U P . .
H39C H 0.8315 0.8495 0.7631 0.317 Uiso 0.33333 1 d R U P . .
C38 C 0.5686(10) 1.2528(12) 0.5705(11) 0.058(5) Uani 0.33333 1 d D U P A 1
H38A H 0.5449 1.2727 0.6047 0.087 Uiso 0.33333 1 calc R U P A 1
H38B H 0.5730 1.1983 0.5826 0.087 Uiso 0.33333 1 calc R U P A 1
H38C H 0.5261 1.2366 0.5359 0.087 Uiso 0.33333 1 calc R U P A 1
C40 C 0.7461(18) 1.340(2) 0.5933(14) 0.094(9) Uani 0.33333 1 d D U P A 2
H40A H 0.7622 1.2932 0.5805 0.141 Uiso 0.33333 1 calc R U P A 2
H40B H 0.7253 1.3289 0.6357 0.141 Uiso 0.33333 1 calc R U P A 2
H40C H 0.8010 1.4022 0.5896 0.141 Uiso 0.33333 1 calc R U P 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'
Cu Cu 0.3201 1.2651 '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'
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
C7 Cu1 C7 102.69(12) . 2_665 ?
C7 Cu1 C7 102.69(12) . 3_565 ?
C7 Cu1 C7 102.69(12) 2_665 3_565 ?
C7 Cu1 P1 115.61(10) . . ?
C7 Cu1 P1 115.61(10) 2_665 . ?
C7 Cu1 P1 115.61(10) 3_565 . ?
C7 Cu1 Cu2 53.76(11) . 2_665 ?
C7 Cu1 Cu2 51.37(10) 2_665 2_665 ?
C7 Cu1 Cu2 123.88(10) 3_565 2_665 ?
P1 Cu1 Cu2 120.487(18) . 2_665 ?
C7 Cu1 Cu2 51.37(11) . . ?
C7 Cu1 Cu2 123.88(10) 2_665 . ?
C7 Cu1 Cu2 53.76(10) 3_565 . ?
P1 Cu1 Cu2 120.489(18) . . ?
Cu2 Cu1 Cu2 96.54(2) 2_665 . ?
C7 Cu1 Cu2 123.88(10) . 3_565 ?
C7 Cu1 Cu2 53.76(10) 2_665 3_565 ?
C7 Cu1 Cu2 51.37(10) 3_565 3_565 ?
P1 Cu1 Cu2 120.487(17) . 3_565 ?
Cu2 Cu1 Cu2 96.54(2) 2_665 3_565 ?
Cu2 Cu1 Cu2 96.54(2) . 3_565 ?
C7 Cu2 C7 105.6(2) . 3_565 ?
C7 Cu2 C3 139.35(15) . 3_565 ?
C7 Cu2 C3 33.92(16) 3_565 3_565 ?
C7 Cu2 P2 109.77(11) . . ?
C7 Cu2 P2 141.67(11) 3_565 . ?
C3 Cu2 P2 108.86(12) 3_565 . ?
C7 Cu2 Cu1 54.43(11) . . ?
C7 Cu2 Cu1 53.73(11) 3_565 . ?
C3 Cu2 Cu1 85.76(11) 3_565 . ?
P2 Cu2 Cu1 147.46(4) . . ?
C1 P1 C1 102.65(16) 2_665 3_565 ?
C1 P1 C1 102.65(16) 2_665 . ?
C1 P1 C1 102.65(16) 3_565 . ?
C1 P1 Cu1 115.65(13) 2_665 . ?
C1 P1 Cu1 115.65(13) 3_565 . ?
C1 P1 Cu1 115.65(13) . . ?
C9 P2 C18 105.87(19) . . ?
C9 P2 C14 104.4(2) . . ?
C18 P2 C14 105.7(2) . . ?
C9 P2 Cu2 120.04(15) . . ?
C18 P2 Cu2 105.16(14) . . ?
C14 P2 Cu2 114.59(14) . . ?
C10 N1 C16 128.8(4) . . ?
C10 N2 C13 122.2(5) . . ?
O2 N3 O2 119.999(6) 2_665 . ?
O2 N3 O2 119.999(6) 2_665 3_565 ?
O2 N3 O2 119.999(7) . 3_565 ?
C2 C1 C11 118.9(4) . . ?
C2 C1 P1 118.5(3) . . ?
C11 C1 P1 122.5(3) . . ?
C8 C2 C1 120.4(4) . . ?
C7 C3 C19 164.1(4) . . ?
C7 C3 Cu2 70.3(2) . 2_665 ?
C19 C3 Cu2 125.0(3) . 2_665 ?
C6 C4 C18 120.9(4) . . ?
C8 C5 C25 119.3(4) . . ?
C4 C6 C15 120.3(5) . . ?
C3 C7 Cu2 144.1(3) . . ?
C3 C7 Cu1 141.6(3) . . ?
Cu2 C7 Cu1 74.21(13) . . ?
C3 C7 Cu2 75.8(3) . 2_665 ?
Cu2 C7 Cu2 128.44(19) . 2_665 ?
Cu1 C7 Cu2 72.51(12) . 2_665 ?
C5 C8 C2 120.8(5) . . ?
C12 C9 C26 119.5(4) . . ?
C12 C9 P2 118.5(3) . . ?
C26 C9 P2 122.0(3) . . ?
O1 C10 N2 123.3(5) . . ?
O1 C10 N1 123.6(5) . . ?
N2 C10 N1 113.0(4) . . ?
C25 C11 C1 119.9(4) . . ?
C9 C12 C28 120.4(5) . . ?
C35 C13 N2 108.6(6) . . ?
C24 C14 C27 118.9(4) . . ?
C24 C14 P2 119.9(4) . . ?
C27 C14 P2 120.8(4) . . ?
C33 C15 C6 119.2(5) . . ?
C34 C16 C19 120.1(5) . . ?
C34 C16 N1 123.6(5) . . ?
C19 C16 N1 116.3(4) . . ?
C30 C17 C19 120.9(5) . . ?
C21 C18 C4 118.0(4) . . ?
C21 C18 P2 124.4(3) . . ?
C4 C18 P2 117.3(3) . . ?
C17 C19 C16 118.7(4) . . ?
C17 C19 C3 121.2(4) . . ?
C16 C19 C3 120.1(4) . . ?
C28 C20 C22 120.6(5) . . ?
C33 C21 C18 120.3(4) . . ?
C26 C22 C20 119.6(5) . . ?
C27 C23 C31 119.7(6) . . ?
C14 C24 C32 119.9(5) . . ?
C11 C25 C5 120.7(4) . . ?
C22 C26 C9 120.1(5) . . ?
C23 C27 C14 121.3(5) . . ?
C20 C28 C12 119.8(5) . . ?
C34 C29 C30 120.3(5) . . ?
C17 C30 C29 119.8(5) . . ?
C32 C31 C23 119.9(5) . . ?
C31 C32 C24 120.3(6) . . ?
C15 C33 C21 121.3(5) . . ?
C16 C34 C29 120.2(5) . . ?
O4 C37 C38 105.1(10) . 2_775 ?
O4 C37 C38 105.1(10) . . ?
C38 C37 C38 113.5(8) 2_775 . ?
O4 C37 C40 125.6(15) . 3_575 ?
O4 C37 C40 125.6(14) . . ?
C40 C37 C40 90(2) 3_575 . ?
O4 C37 C38 105.1(10) . 3_575 ?
C38 C37 C38 113.5(8) 2_775 3_575 ?
C38 C37 C38 113.5(8) . 3_575 ?
O4 C37 C40 125.6(14) . 2_775 ?
C40 C37 C40 90(2) 3_575 2_775 ?
C40 C37 C40 90(2) . 2_775 ?
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 C7 2.099(4) . ?
Cu1 C7 2.099(4) 2_665 ?
Cu1 C7 2.099(4) 3_565 ?
Cu1 P1 2.2629(16) . ?
Cu1 Cu2 2.4838(6) 2_665 ?
Cu1 Cu2 2.4838(6) . ?
Cu1 Cu2 2.4838(6) 3_565 ?
Cu2 C7 2.016(4) . ?
Cu2 C7 2.100(4) 3_565 ?
Cu2 C3 2.163(4) 3_565 ?
Cu2 P2 2.2287(11) . ?
P1 C1 1.833(4) 2_665 ?
P1 C1 1.833(4) 3_565 ?
P1 C1 1.833(4) . ?
P2 C9 1.818(4) . ?
P2 C18 1.828(4) . ?
P2 C14 1.832(4) . ?
O1 C10 1.226(6) . ?
O2 N3 1.251(3) . ?
O3 C36 1.342(16) . ?
O4 C37 1.175(15) . ?
O5 C39 1.390(14) . ?
N1 C10 1.368(6) . ?
N1 C16 1.415(6) . ?
N2 C10 1.347(7) . ?
N2 C13 1.464(7) . ?
N3 O2 1.251(3) 2_665 ?
N3 O2 1.251(3) 3_565 ?
C1 C2 1.390(6) . ?
C1 C11 1.400(6) . ?
C2 C8 1.385(6) . ?
C3 C7 1.245(6) . ?
C3 C19 1.443(6) . ?
C3 Cu2 2.163(4) 2_665 ?
C4 C6 1.375(7) . ?
C4 C18 1.402(6) . ?
C5 C8 1.366(7) . ?
C5 C25 1.395(8) . ?
C6 C15 1.378(8) . ?
C7 Cu2 2.100(4) 2_665 ?
C9 C12 1.369(6) . ?
C9 C26 1.403(7) . ?
C11 C25 1.375(7) . ?
C12 C28 1.399(7) . ?
C13 C35 1.449(11) . ?
C14 C24 1.376(7) . ?
C14 C27 1.393(7) . ?
C15 C33 1.373(8) . ?
C16 C34 1.378(7) . ?
C16 C19 1.400(6) . ?
C17 C30 1.368(7) . ?
C17 C19 1.399(6) . ?
C18 C21 1.391(7) . ?
C20 C28 1.369(9) . ?
C20 C22 1.388(9) . ?
C21 C33 1.376(7) . ?
C22 C26 1.381(7) . ?
C23 C27 1.364(8) . ?
C23 C31 1.400(9) . ?
C24 C32 1.411(8) . ?
C29 C34 1.383(9) . ?
C29 C30 1.389(9) . ?
C31 C32 1.356(10) . ?
C37 C38 1.557(11) 2_775 ?
C37 C38 1.557(11) . ?
C37 C40 1.558(15) 3_575 ?
C37 C40 1.558(15) . ?
C37 C38 1.558(11) 3_575 ?
C37 C40 1.558(15) 2_775 ?
