#------------------------------------------------------------------------------
#$Date: 2023-09-28 01:47:50 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286566 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714044.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_7714044
loop_
_publ_author_name
'Yang, Ai-Ai'
'Cui, Jian-Peng'
'Liu, Yu'
'Zhang, Xiao-Sa'
'Sun, Ze-Bang'
'Luo, Nan'
'Li, Wenze'
'Luan, Jian'
_publ_section_title
;
 Fabrication of bimetallic-doped materials derived from a Cu-based complex
 for enhanced dye adsorption and iodine capture
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02749J
_journal_year                    2023
_chemical_formula_sum            'C42 H56 Cu3 N4 O17'
_chemical_formula_weight         1079.53
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
;
2023-07-25 deposited with the CCDC.	2023-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                91.547(2)
_cell_angle_beta                 102.134(2)
_cell_angle_gamma                103.580(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4837(5)
_cell_length_b                   16.7324(11)
_cell_length_c                   17.3768(9)
_cell_measurement_reflns_used    47959
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      1.67
_cell_volume                     2336.6(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47888
_diffrn_reflns_theta_full        25.72
_diffrn_reflns_theta_max         25.72
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.428
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+3.6344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                6370
_reflns_number_total             8913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt02749j2.cif
_cod_data_source_block           CP_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7714044
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 0.46950(7) -0.49417(4) 0.42432(3) 0.02199(15) Uani 1 1 d . . .
N1 N 0.4221(5) -0.4817(3) 0.2973(2) 0.0257(9) Uani 1 1 d . . .
O1 O 0.7010(4) -0.4267(2) 0.44428(19) 0.0359(9) Uani 1 1 d . . .
C1 C 0.4389(7) -0.4062(3) 0.2717(3) 0.0336(12) Uani 1 1 d . . .
H1A H 0.4659 -0.3612 0.3088 0.040 Uiso 1 1 calc R . .
O1W O 0.5822(4) 0.0943(2) 0.48917(19) 0.0301(8) Uani 1 1 d . . .
H1WA H 0.5122 0.0951 0.5176 0.036 Uiso 1 1 d R . .
H1WB H 0.6766 0.0989 0.5199 0.036 Uiso 1 1 d R . .
Cu2 Cu 0.41631(7) -0.00826(4) 0.22087(3) 0.02751(17) Uani 1 1 d . . .
O2 O 0.7533(4) -0.4377(2) 0.57433(19) 0.0337(8) Uani 1 1 d . . .
N2 N 0.3247(6) -0.0834(3) 0.1088(3) 0.0406(12) Uani 1 1 d . . .
C2 C 0.4177(7) -0.3922(3) 0.1926(3) 0.0343(12) Uani 1 1 d . . .
H2A H 0.4307 -0.3387 0.1772 0.041 Uiso 1 1 calc R . .
O2W O 0.4324(6) -0.2356(3) -0.1389(3) 0.0653(14) Uani 1 1 d . . .
H2WA H 0.4336 -0.2635 -0.1803 0.078 Uiso 1 1 d R . .
H2WB H 0.4395 -0.1860 -0.1501 0.078 Uiso 1 1 d R . .
Cu3 Cu 0.50727(7) 0.04480(4) 0.36895(3) 0.02343(16) Uani 1 1 d . . .
O3 O 1.3982(5) -0.3958(2) 0.4494(2) 0.0353(9) Uani 1 1 d . . .
N3 N 0.2505(5) -0.4908(3) -0.0039(2) 0.0297(10) Uani 1 1 d . . .
H3A H 0.1830 -0.5310 0.0110 0.036 Uiso 1 1 calc R . .
C3 C 0.3769(6) -0.4583(3) 0.1366(3) 0.0304(11) Uani 1 1 d . . .
O3W O 0.6782(6) -0.2845(3) -0.0389(3) 0.0711(15) Uani 1 1 d . . .
H3WA H 0.7758 -0.2921 -0.0283 0.085 Uiso 1 1 d R . .
H3WB H 0.6268 -0.3081 -0.0055 0.085 Uiso 1 1 d R . .
O4 O 1.4491(5) -0.4059(2) 0.57960(19) 0.0334(8) Uani 1 1 d . . .
C4 C 0.3574(6) -0.5364(3) 0.1625(3) 0.0304(11) Uani 1 1 d . . .
H4A H 0.3280 -0.5825 0.1267 0.036 Uiso 1 1 calc R . .
N4 N 0.1753(5) -0.3432(3) -0.0768(2) 0.0315(10) Uani 1 1 d . . .
H4B H 0.2675 -0.3127 -0.0835 0.038 Uiso 1 1 calc R . .
O5 O 0.5864(4) -0.0562(2) 0.3905(2) 0.0324(8) Uani 1 1 d . . .
C5 C 0.3823(6) -0.5449(3) 0.2428(3) 0.0299(11) Uani 1 1 d . . .
H5A H 0.3706 -0.5978 0.2597 0.036 Uiso 1 1 calc R . .
O6 O 0.5438(5) -0.0893(2) 0.2614(2) 0.0393(9) Uani 1 1 d . . .
C6 C 0.3679(6) -0.4398(3) 0.0519(3) 0.0318(12) Uani 1 1 d . . .
O7 O 1.2850(4) -0.0167(2) 0.3815(2) 0.0316(8) Uani 1 1 d . . .
C7 C 0.2317(6) -0.4812(3) -0.0887(3) 0.0292(11) Uani 1 1 d . . .
H7A H 0.3415 -0.4552 -0.0981 0.035 Uiso 1 1 calc R . .
O8 O 1.2193(4) -0.0719(2) 0.2574(2) 0.0353(9) Uani 1 1 d . . .
C8 C 0.1719(7) -0.5668(4) -0.1341(3) 0.0351(12) Uani 1 1 d . . .
H8A H 0.2535 -0.5985 -0.1174 0.042 Uiso 1 1 calc R . .
H8B H 0.0682 -0.5958 -0.1217 0.042 Uiso 1 1 calc R . .
O9 O 0.3072(5) 0.0832(2) 0.2045(2) 0.0362(9) Uani 1 1 d . . .
C9 C 0.1457(7) -0.5603(4) -0.2228(3) 0.0394(13) Uani 1 1 d . . .
H9A H 0.2519 -0.5369 -0.2358 0.047 Uiso 1 1 calc R . .
H9B H 0.1016 -0.6151 -0.2497 0.047 Uiso 1 1 calc R . .
O10 O 0.4127(4) 0.1342(2) 0.3300(2) 0.0324(8) Uani 1 1 d . . .
C10 C 0.0273(7) -0.5072(4) -0.2510(3) 0.0382(13) Uani 1 1 d . . .
H10A H -0.0817 -0.5329 -0.2421 0.046 Uiso 1 1 calc R . .
H10B H 0.0166 -0.5023 -0.3072 0.046 Uiso 1 1 calc R . .
O11 O 0.6239(4) 0.0677(3) 0.2082(2) 0.0398(9) Uani 1 1 d . . .
C11 C 0.0903(7) -0.4219(3) -0.2072(3) 0.0346(12) Uani 1 1 d . . .
H11A H 0.0113 -0.3891 -0.2253 0.042 Uiso 1 1 calc R . .
H11B H 0.1952 -0.3948 -0.2196 0.042 Uiso 1 1 calc R . .
O12 O 0.7171(4) 0.0929(2) 0.33906(19) 0.0290(8) Uani 1 1 d . . .
C12 C 0.1150(6) -0.4254(3) -0.1175(3) 0.0304(11) Uani 1 1 d . . .
H12A H 0.0066 -0.4502 -0.1060 0.036 Uiso 1 1 calc R . .
O13 O 0.4676(5) -0.3790(3) 0.0370(2) 0.0448(11) Uani 1 1 d . . .
C13 C 0.0946(6) -0.3133(3) -0.0300(3) 0.0294(11) Uani 1 1 d . . .
O14 O -0.0431(5) -0.3505(2) -0.0195(2) 0.0383(9) Uani 1 1 d . . .
C14 C 0.1796(6) -0.2296(3) 0.0135(3) 0.0315(12) Uani 1 1 d . . .
C15 C 0.3489(7) -0.2023(4) 0.0377(3) 0.0453(15) Uani 1 1 d . . .
H15A H 0.4181 -0.2323 0.0224 0.054 Uiso 1 1 calc R . .
C16 C 0.4159(7) -0.1288(4) 0.0856(4) 0.0476(16) Uani 1 1 d . . .
H16A H 0.5310 -0.1109 0.1019 0.057 Uiso 1 1 calc R . .
C17 C 0.1601(7) -0.1083(4) 0.0822(3) 0.0420(14) Uani 1 1 d . . .
H17A H 0.0943 -0.0752 0.0955 0.050 Uiso 1 1 calc R . .
C18 C 0.0837(7) -0.1803(4) 0.0362(3) 0.0396(13) Uani 1 1 d . . .
H18A H -0.0316 -0.1960 0.0202 0.048 Uiso 1 1 calc R . .
C19 C 0.7930(6) -0.4110(3) 0.5116(3) 0.0256(10) Uani 1 1 d . . .
C20 C 0.9636(6) -0.3526(3) 0.5201(3) 0.0275(11) Uani 1 1 d . . .
H20A H 0.9483 -0.2969 0.5276 0.033 Uiso 1 1 calc R . .
C21 C 1.0336(6) -0.3538(3) 0.4467(3) 0.0271(11) Uani 1 1 d . . .
H21A H 0.9542 -0.3434 0.4015 0.032 Uiso 1 1 calc R . .
H21B H 1.0521 -0.4078 0.4366 0.032 Uiso 1 1 calc R . .
C22 C 1.1975(6) -0.2882(3) 0.4574(3) 0.0268(10) Uani 1 1 d . . .
H22A H 1.1761 -0.2341 0.4623 0.032 Uiso 1 1 calc R . .
H22B H 1.2421 -0.2914 0.4106 0.032 Uiso 1 1 calc R . .
C23 C 1.3273(6) -0.2980(3) 0.5299(3) 0.0255(10) Uani 1 1 d . . .
H23A H 1.4206 -0.2491 0.5371 0.031 Uiso 1 1 calc R . .
C24 C 1.2555(6) -0.2993(3) 0.6031(3) 0.0290(11) Uani 1 1 d . . .
H24A H 1.2387 -0.2452 0.6145 0.035 Uiso 1 1 calc R . .
H24B H 1.3348 -0.3108 0.6477 0.035 Uiso 1 1 calc R . .
C25 C 1.0901(6) -0.3638(3) 0.5933(3) 0.0279(11) Uani 1 1 d . . .
H25A H 1.1092 -0.4185 0.5889 0.033 Uiso 1 1 calc R . .
H25B H 1.0454 -0.3593 0.6398 0.033 Uiso 1 1 calc R . .
C26 C 1.3953(6) -0.3728(3) 0.5190(3) 0.0250(10) Uani 1 1 d . . .
C27 C 0.5981(6) -0.1001(3) 0.3327(3) 0.0318(12) Uani 1 1 d . . .
C28 C 0.6784(6) -0.1716(3) 0.3513(3) 0.0364(13) Uani 1 1 d . . .
H28A H 0.5932 -0.2175 0.3629 0.044 Uiso 1 1 calc R . .
C29 C 0.7376(7) -0.2017(4) 0.2812(4) 0.0428(14) Uani 1 1 d . . .
H29A H 0.7644 -0.2543 0.2913 0.051 Uiso 1 1 calc R . .
H29B H 0.6481 -0.2104 0.2344 0.051 Uiso 1 1 calc R . .
C30 C 0.8882(6) -0.1414(4) 0.2658(3) 0.0371(13) Uani 1 1 d . . .
H30A H 0.8578 -0.0911 0.2492 0.045 Uiso 1 1 calc R . .
H30B H 0.9253 -0.1648 0.2232 0.045 Uiso 1 1 calc R . .
C31 C 1.0307(6) -0.1207(3) 0.3390(3) 0.0304(11) Uani 1 1 d . . .
H31A H 1.0572 -0.1731 0.3532 0.036 Uiso 1 1 calc R . .
C32 C 1.1893(6) -0.0653(3) 0.3244(3) 0.0284(11) Uani 1 1 d . . .
C33 C 0.9723(6) -0.0887(4) 0.4088(3) 0.0333(12) Uani 1 1 d . . .
H33A H 1.0622 -0.0787 0.4555 0.040 Uiso 1 1 calc R . .
H33B H 0.9435 -0.0369 0.3975 0.040 Uiso 1 1 calc R . .
C34 C 0.8218(7) -0.1506(4) 0.4248(4) 0.0409(14) Uani 1 1 d . . .
H34A H 0.7846 -0.1278 0.4677 0.049 Uiso 1 1 calc R . .
H34B H 0.8536 -0.2007 0.4410 0.049 Uiso 1 1 calc R . .
C35 C 0.3272(6) 0.1359(3) 0.2617(3) 0.0279(11) Uani 1 1 d . . .
C36 C 0.2484(6) 0.2084(3) 0.2469(3) 0.0328(12) Uani 1 1 d . . .
H36A H 0.3345 0.2553 0.2377 0.039 Uiso 1 1 calc R . .
C37 C 0.1037(6) 0.1925(4) 0.1737(3) 0.0388(13) Uani 1 1 d . . .
H37A H 0.0752 0.2443 0.1612 0.047 Uiso 1 1 calc R . .
H37B H 0.1398 0.1724 0.1292 0.047 Uiso 1 1 calc R . .
C38 C -0.0498(7) 0.1308(4) 0.1850(3) 0.0366(13) Uani 1 1 d . . .
H38A H -0.0262 0.0770 0.1906 0.044 Uiso 1 1 calc R . .
H38B H -0.1391 0.1264 0.1387 0.044 Uiso 1 1 calc R . .
C39 C -0.1051(6) 0.1563(4) 0.2576(3) 0.0336(12) Uani 1 1 d . . .
H39A H -0.1279 0.2106 0.2490 0.040 Uiso 1 1 calc R . .
C40 C 0.0377(6) 0.1689(3) 0.3312(3) 0.0299(11) Uani 1 1 d . . .
H40A H 0.0014 0.1866 0.3767 0.036 Uiso 1 1 calc R . .
H40B H 0.0676 0.1170 0.3412 0.036 Uiso 1 1 calc R . .
C41 C 0.1897(6) 0.2335(3) 0.3197(3) 0.0364(13) Uani 1 1 d . . .
H41A H 0.2791 0.2396 0.3663 0.044 Uiso 1 1 calc R . .
H41B H 0.1619 0.2863 0.3134 0.044 Uiso 1 1 calc R . .
C42 C 0.7347(6) 0.1001(3) 0.2695(3) 0.0274(11) Uani 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'
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
O3 Cu1 O4 169.33(14) 1_455 2_746 ?
O3 Cu1 O2 89.50(16) 1_455 2_646 ?
O4 Cu1 O2 89.83(16) 2_746 2_646 ?
O3 Cu1 O1 89.12(17) 1_455 . ?
O4 Cu1 O1 89.59(17) 2_746 . ?
O2 Cu1 O1 169.44(14) 2_646 . ?
O3 Cu1 N1 94.59(15) 1_455 . ?
O4 Cu1 N1 96.07(15) 2_746 . ?
O2 Cu1 N1 96.51(14) 2_646 . ?
O1 Cu1 N1 94.04(14) . . ?
O3 Cu1 Cu1 84.79(10) 1_455 2_646 ?
O4 Cu1 Cu1 84.55(10) 2_746 2_646 ?
O2 Cu1 Cu1 84.59(10) 2_646 2_646 ?
O1 Cu1 Cu1 84.86(10) . 2_646 ?
N1 Cu1 Cu1 178.74(12) . 2_646 ?
C5 N1 C1 117.1(4) . . ?
C5 N1 Cu1 124.1(3) . . ?
C1 N1 Cu1 118.8(3) . . ?
C19 O1 Cu1 122.7(3) . . ?
N1 C1 C2 122.8(5) . . ?
O9 Cu2 O11 88.48(17) . . ?
O9 Cu2 O6 167.44(15) . . ?
O11 Cu2 O6 89.68(17) . . ?
O9 Cu2 O8 88.62(16) . 1_455 ?
O11 Cu2 O8 167.24(15) . 1_455 ?
O6 Cu2 O8 90.47(17) . 1_455 ?
O9 Cu2 N2 103.51(17) . . ?
O11 Cu2 N2 104.04(17) . . ?
O6 Cu2 N2 88.99(17) . . ?
O8 Cu2 N2 88.72(17) 1_455 . ?
O9 Cu2 Cu3 86.89(10) . . ?
O11 Cu2 Cu3 86.35(10) . . ?
O6 Cu2 Cu3 80.60(11) . . ?
O8 Cu2 Cu3 81.09(10) 1_455 . ?
N2 Cu2 Cu3 165.31(14) . . ?
C19 O2 Cu1 122.7(3) . 2_646 ?
C16 N2 C17 117.5(5) . . ?
C16 N2 Cu2 119.8(4) . . ?
C17 N2 Cu2 117.3(4) . . ?
C3 C2 C1 119.5(5) . . ?
O10 Cu3 O12 92.19(15) . . ?
O10 Cu3 O5 170.16(15) . . ?
O12 Cu3 O5 88.20(15) . . ?
O10 Cu3 O7 89.49(16) . 1_455 ?
O12 Cu3 O7 169.78(14) . 1_455 ?
O5 Cu3 O7 88.43(15) . 1_455 ?
O10 Cu3 O1W 95.29(14) . . ?
O12 Cu3 O1W 96.88(13) . . ?
O5 Cu3 O1W 94.42(14) . . ?
O7 Cu3 O1W 93.00(14) 1_455 . ?
O10 Cu3 Cu2 82.19(10) . . ?
O12 Cu3 Cu2 82.21(10) . . ?
O5 Cu3 Cu2 88.13(10) . . ?
O7 Cu3 Cu2 88.03(10) 1_455 . ?
O1W Cu3 Cu2 177.27(10) . . ?
C26 O3 Cu1 122.9(3) . 1_655 ?
C6 N3 C7 123.4(4) . . ?
C4 C3 C2 117.9(4) . . ?
C4 C3 C6 124.4(5) . . ?
C2 C3 C6 117.6(5) . . ?
C26 O4 Cu1 123.1(3) . 2_746 ?
C3 C4 C5 118.8(5) . . ?
C13 N4 C12 123.0(4) . . ?
C27 O5 Cu3 118.3(3) . . ?
N1 C5 C4 123.8(5) . . ?
C27 O6 Cu2 127.1(3) . . ?
O13 C6 N3 123.4(5) . . ?
O13 C6 C3 118.8(5) . . ?
N3 C6 C3 117.9(5) . . ?
C32 O7 Cu3 118.8(3) . 1_655 ?
N3 C7 C12 111.7(4) . . ?
N3 C7 C8 109.3(4) . . ?
C12 C7 C8 111.9(4) . . ?
C32 O8 Cu2 127.0(3) . 1_655 ?
C9 C8 C7 111.4(5) . . ?
C35 O9 Cu2 119.1(3) . . ?
C10 C9 C8 111.4(5) . . ?
C35 O10 Cu3 126.1(3) . . ?
C9 C10 C11 110.4(4) . . ?
C42 O11 Cu2 119.1(3) . . ?
C10 C11 C12 112.2(5) . . ?
C42 O12 Cu3 125.1(3) . . ?
N4 C12 C11 111.3(4) . . ?
N4 C12 C7 111.9(4) . . ?
C11 C12 C7 109.8(4) . . ?
O14 C13 N4 123.7(5) . . ?
O14 C13 C14 119.3(5) . . ?
N4 C13 C14 116.9(4) . . ?
C15 C14 C18 117.4(5) . . ?
C15 C14 C13 122.9(5) . . ?
C18 C14 C13 119.4(5) . . ?
C14 C15 C16 119.0(6) . . ?
N2 C16 C15 123.3(5) . . ?
N2 C17 C18 123.0(6) . . ?
C17 C18 C14 119.6(5) . . ?
O1 C19 O2 125.1(5) . . ?
O1 C19 C20 117.7(4) . . ?
O2 C19 C20 117.2(4) . . ?
C21 C20 C19 113.7(4) . . ?
C21 C20 C25 110.8(4) . . ?
C19 C20 C25 113.4(4) . . ?
C20 C21 C22 110.4(4) . . ?
C21 C22 C23 112.8(4) . . ?
C26 C23 C24 112.4(4) . . ?
C26 C23 C22 112.2(4) . . ?
C24 C23 C22 109.9(4) . . ?
C23 C24 C25 112.5(4) . . ?
C20 C25 C24 111.6(4) . . ?
O4 C26 O3 124.5(5) . . ?
O4 C26 C23 117.8(4) . . ?
O3 C26 C23 117.6(4) . . ?
O6 C27 O5 124.0(5) . . ?
O6 C27 C28 118.7(5) . . ?
O5 C27 C28 117.3(5) . . ?
C27 C28 C29 112.2(5) . . ?
C27 C28 C34 112.1(5) . . ?
C29 C28 C34 110.3(4) . . ?
C30 C29 C28 112.3(5) . . ?
C29 C30 C31 111.9(5) . . ?
C32 C31 C30 113.6(4) . . ?
C32 C31 C33 113.8(4) . . ?
C30 C31 C33 110.3(4) . . ?
O8 C32 O7 124.2(5) . . ?
O8 C32 C31 117.8(4) . . ?
O7 C32 C31 117.9(4) . . ?
C34 C33 C31 111.1(5) . . ?
C33 C34 C28 111.5(5) . . ?
O10 C35 O9 124.7(5) . . ?
O10 C35 C36 117.0(5) . . ?
O9 C35 C36 118.3(4) . . ?
C35 C36 C41 111.0(4) . . ?
C35 C36 C37 113.4(5) . . ?
C41 C36 C37 109.8(4) . . ?
C38 C37 C36 113.1(4) . . ?
C37 C38 C39 111.2(5) . . ?
C42 C39 C38 114.1(5) 1_455 . ?
C42 C39 C40 112.7(4) 1_455 . ?
C38 C39 C40 110.6(4) . . ?
C41 C40 C39 110.7(4) . . ?
C40 C41 C36 110.9(4) . . ?
O12 C42 O11 124.6(5) . . ?
O12 C42 C39 117.5(4) . 1_655 ?
O11 C42 C39 117.7(4) . 1_655 ?
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 O3 1.950(4) 1_455 ?
Cu1 O4 1.957(4) 2_746 ?
Cu1 O2 1.970(4) 2_646 ?
Cu1 O1 1.976(3) . ?
Cu1 N1 2.184(4) . ?
Cu1 Cu1 2.5935(10) 2_646 ?
N1 C5 1.331(6) . ?
N1 C1 1.336(7) . ?
O1 C19 1.245(6) . ?
C1 C2 1.382(7) . ?
O1W Cu3 2.134(3) . ?
Cu2 O9 1.964(4) . ?
Cu2 O11 1.973(4) . ?
Cu2 O6 1.981(4) . ?
Cu2 O8 1.995(4) 1_455 ?
Cu2 N2 2.180(4) . ?
Cu2 Cu3 2.5933(8) . ?
O2 C19 1.269(6) . ?
O2 Cu1 1.970(4) 2_646 ?
N2 C16 1.315(8) . ?
N2 C17 1.335(7) . ?
C2 C3 1.383(8) . ?
Cu3 O10 1.932(4) . ?
Cu3 O12 1.956(3) . ?
Cu3 O5 1.976(4) . ?
Cu3 O7 1.984(3) 1_455 ?
O3 C26 1.266(6) . ?
O3 Cu1 1.950(4) 1_655 ?
N3 C6 1.346(6) . ?
N3 C7 1.466(6) . ?
C3 C4 1.377(7) . ?
C3 C6 1.502(7) . ?
O4 C26 1.255(6) . ?
O4 Cu1 1.957(4) 2_746 ?
C4 C5 1.382(7) . ?
N4 C13 1.324(7) . ?
N4 C12 1.455(7) . ?
O5 C27 1.263(6) . ?
O6 C27 1.262(7) . ?
C6 O13 1.233(6) . ?
O7 C32 1.270(6) . ?
O7 Cu3 1.984(3) 1_655 ?
C7 C12 1.534(7) . ?
C7 C8 1.536(7) . ?
O8 C32 1.249(6) . ?
O8 Cu2 1.995(4) 1_655 ?
C8 C9 1.520(7) . ?
O9 C35 1.266(6) . ?
C9 C10 1.509(8) . ?
O10 C35 1.259(6) . ?
C10 C11 1.521(8) . ?
O11 C42 1.273(6) . ?
C11 C12 1.534(7) . ?
O12 C42 1.254(6) . ?
C13 O14 1.241(6) . ?
C13 C14 1.514(7) . ?
C14 C15 1.370(8) . ?
C14 C18 1.389(8) . ?
C15 C16 1.395(8) . ?
C17 C18 1.368(8) . ?
C19 C20 1.519(7) . ?
C20 C21 1.519(7) . ?
C20 C25 1.529(6) . ?
C21 C22 1.529(7) . ?
C22 C23 1.530(6) . ?
C23 C26 1.518(7) . ?
C23 C24 1.519(7) . ?
C24 C25 1.530(7) . ?
C27 C28 1.520(7) . ?
C28 C29 1.528(8) . ?
C28 C34 1.535(8) . ?
C29 C30 1.508(8) . ?
C30 C31 1.527(7) . ?
C31 C32 1.519(7) . ?
C31 C33 1.531(7) . ?
C33 C34 1.524(7) . ?
C35 C36 1.520(7) . ?
C36 C41 1.537(8) . ?
C36 C37 1.538(7) . ?
C37 C38 1.513(8) . ?
C38 C39 1.518(8) . ?
C39 C42 1.518(7) 1_455 ?
C39 C40 1.538(7) . ?
C40 C41 1.528(7) . ?
C42 C39 1.518(7) 1_655 ?
