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#$Date: 2025-08-21 15:03:24 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/02/93/7029366.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_7029366
loop_
_publ_author_name
'Fairbairn, Robyn E.'
'McLellan, Ross'
'McIntosh, Ruaraidh D.'
'Palacios, Maria A.'
'Brechin, Euan K.'
'Dalgarno, Scott J.'
_publ_section_title
;
 Oxacalix[4]arene-supported di-, tetra- and undecanuclear copper(ii)
 clusters.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5292
_journal_page_last               5298
_journal_paper_doi               10.1039/c3dt53088d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C106 H152 Cu4 N4 O18'
_chemical_formula_weight         2024.48
_chemical_name_common            'MonOxaC4 Cu4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.916(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.021(3)
_cell_length_b                   12.9755(16)
_cell_length_c                   21.644(3)
_cell_measurement_reflns_used    2560
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.47
_cell_volume                     5433.3(13)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'Apex II'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'local program'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker X8 Apex II CCD Diffractometer'
_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  0.1470
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46243
_diffrn_reflns_theta_full        22.72
_diffrn_reflns_theta_max         22.72
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_T_max  0.8183
_exptl_absorpt_correction_T_min  0.7586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         7128
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.0862
_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)+(0.0819P)²+27.7234P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2307
_reflns_number_gt                3501
_reflns_number_total             7128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53088d.txt
_cod_data_source_block           Cu4
_cod_original_cell_volume        5433.1(12)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7029366
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45937(6) 0.50082(9) 0.43294(6) 0.0384(4) Uani 1 1 d . . .
O1 O 0.4189(3) 0.5993(4) 0.3658(3) 0.0343(17) Uani 1 1 d . . .
N1 N 0.2669(4) 0.4922(7) 0.4687(5) 0.045(2) Uani 1 1 d . . .
C1 C 0.5947(5) 0.5975(7) 0.3394(6) 0.039(3) Uani 1 1 d . . .
Cu2 Cu 0.35294(6) 0.50593(9) 0.31201(6) 0.0319(4) Uani 1 1 d . . .
O2 O 0.3206(3) 0.4036(4) 0.2490(3) 0.0295(17) Uani 1 1 d . . .
C2 C 0.5680(5) 0.6603(7) 0.3864(5) 0.043(3) Uani 1 1 d . . .
H2A H 0.6052 0.7064 0.4101 0.052 Uiso 1 1 calc R . .
H2B H 0.5555 0.6134 0.4177 0.052 Uiso 1 1 calc R . .
O3 O 0.4462(3) 0.3277(4) 0.2668(3) 0.0387(18) Uani 1 1 d . . .
H3O H 0.4049 0.3473 0.2588 0.046 Uiso 1 1 calc R . .
N3 N 0.4148(5) 0.6265(7) 0.1379(5) 0.058(3) Uani 1 1 d DU . .
C3 C 0.5054(5) 0.7247(7) 0.3542(5) 0.039(3) Uani 1 1 d . . .
O4 O 0.5359(3) 0.4470(5) 0.3622(4) 0.044(2) Uani 1 1 d . . .
H4O H 0.5154 0.3960 0.3419 0.053 Uiso 1 1 calc R . .
C4 C 0.5172(5) 0.8204(7) 0.3283(5) 0.040(3) Uani 1 1 d . . .
H4 H 0.5637 0.8423 0.3341 0.048 Uiso 1 1 calc R . .
O5 O 0.3092(3) 0.6209(4) 0.2557(3) 0.0295(17) Uani 1 1 d . . .
C5 C 0.4655(5) 0.8837(7) 0.2951(5) 0.033(3) Uani 1 1 d . . .
O6 O 0.4005(3) 0.4104(4) 0.3747(3) 0.0329(17) Uani 1 1 d . . .
C6 C 0.3991(5) 0.8480(7) 0.2851(5) 0.035(3) Uani 1 1 d . . .
H6 H 0.3622 0.8888 0.2608 0.042 Uiso 1 1 calc R . .
O7 O 0.5000(4) 0.5932(4) 0.5003(4) 0.0424(17) Uani 1 1 d . . .
C7 C 0.3840(5) 0.7542(7) 0.3091(5) 0.034(3) Uani 1 1 d . . .
O8 O 0.2628(3) 0.5221(5) 0.3641(4) 0.0438(19) Uani 1 1 d . . .
C8 C 0.3114(5) 0.7135(7) 0.2927(5) 0.040(3) Uani 1 1 d . . .
H8A H 0.2971 0.6985 0.3323 0.047 Uiso 1 1 calc R . .
H8B H 0.2794 0.7655 0.2677 0.047 Uiso 1 1 calc R . .
O9 O 0.3337(6) 0.7479(8) 0.0906(6) 0.122(4) Uani 1 1 d DU . .
C9 C 0.2402(5) 0.5886(7) 0.2191(5) 0.034(3) Uani 1 1 d . . .
H9A H 0.2140 0.6495 0.1982 0.040 Uiso 1 1 calc R . .
H9B H 0.2149 0.5585 0.2485 0.040 Uiso 1 1 calc R . .
C10 C 0.2446(5) 0.5121(8) 0.1702(5) 0.034(3) Uani 1 1 d . . .
C11 C 0.2094(5) 0.5265(7) 0.1080(5) 0.032(3) Uani 1 1 d . . .
H11 H 0.1836 0.5883 0.0970 0.038 Uiso 1 1 calc R . .
C12 C 0.2090(5) 0.4546(7) 0.0592(6) 0.039(3) Uani 1 1 d . . .
C13 C 0.2506(5) 0.3693(8) 0.0774(6) 0.045(3) Uani 1 1 d . . .
H13 H 0.2523 0.3189 0.0459 0.055 Uiso 1 1 calc R . .
C14 C 0.2905(5) 0.3536(7) 0.1404(6) 0.038(3) Uani 1 1 d . . .
C15 C 0.3362(5) 0.2569(7) 0.1569(5) 0.036(3) Uani 1 1 d . . .
H15A H 0.3165 0.2020 0.1258 0.043 Uiso 1 1 calc R . .
H15B H 0.3344 0.2322 0.1998 0.043 Uiso 1 1 calc R . .
C16 C 0.4129(6) 0.2729(7) 0.1570(6) 0.039(3) Uani 1 1 d . . .
C17 C 0.4316(6) 0.2525(7) 0.1004(6) 0.050(3) Uani 1 1 d . A .
H17 H 0.3970 0.2365 0.0624 0.060 Uiso 1 1 calc R . .
C18 C 0.5009(7) 0.2556(9) 0.0994(6) 0.060(4) Uani 1 1 d D . .
C19 C 0.5485(7) 0.2769(8) 0.1560(7) 0.053(4) Uani 1 1 d . A .
H19 H 0.5960 0.2752 0.1563 0.064 Uiso 1 1 calc R . .
C20 C 0.5321(6) 0.3005(7) 0.2125(6) 0.042(3) Uani 1 1 d . . .
C21 C 0.5862(5) 0.3219(7) 0.2727(6) 0.045(3) Uani 1 1 d . A .
H21A H 0.6292 0.2856 0.2710 0.054 Uiso 1 1 calc R . .
H21B H 0.5708 0.2935 0.3092 0.054 Uiso 1 1 calc R . .
C22 C 0.6021(5) 0.4365(7) 0.2845(6) 0.041(3) Uani 1 1 d . . .
C23 C 0.6436(5) 0.4863(8) 0.2503(6) 0.058(3) Uani 1 1 d . A .
H23 H 0.6604 0.4488 0.2197 0.070 Uiso 1 1 calc R . .
C24 C 0.6610(6) 0.5929(8) 0.2611(6) 0.054(4) Uani 1 1 d . . .
C25 C 0.6368(5) 0.6425(7) 0.3072(6) 0.042(3) Uani 1 1 d . A .
H25 H 0.6504 0.7120 0.3170 0.050 Uiso 1 1 calc R . .
C26 C 0.5775(5) 0.4927(8) 0.3277(5) 0.039(3) Uani 1 1 d . A .
C27 C 0.4364(5) 0.6917(7) 0.3443(5) 0.032(3) Uani 1 1 d . . .
C28 C 0.2861(5) 0.4234(7) 0.1884(5) 0.026(2) Uani 1 1 d . . .
C29 C 0.4621(6) 0.3029(7) 0.2113(6) 0.041(3) Uani 1 1 d . A .
C30 C 0.4803(5) 0.9905(7) 0.2694(6) 0.0480(14) Uani 1 1 d . . .
C31 C 0.4372(5) 1.0018(8) 0.2001(5) 0.0480(14) Uani 1 1 d . . .
H31A H 0.4478 1.0679 0.1829 0.072 Uiso 1 1 calc R . .
H31B H 0.3880 0.9991 0.1989 0.072 Uiso 1 1 calc R . .
H31C H 0.4484 0.9454 0.1743 0.072 Uiso 1 1 calc R . .
C32 C 0.4595(5) 1.0716(7) 0.3110(6) 0.0480(14) Uani 1 1 d . . .
H32A H 0.4886 1.0655 0.3548 0.072 Uiso 1 1 calc R . .
H32B H 0.4110 1.0617 0.3109 0.072 Uiso 1 1 calc R . .
H32C H 0.4655 1.1402 0.2942 0.072 Uiso 1 1 calc R . .
C33 C 0.5550(5) 1.0039(7) 0.2702(5) 0.0480(14) Uani 1 1 d . . .
H33A H 0.5614 1.0707 0.2514 0.072 Uiso 1 1 calc R . .
H33B H 0.5690 0.9486 0.2453 0.072 Uiso 1 1 calc R . .
H33C H 0.5835 1.0010 0.3144 0.072 Uiso 1 1 calc R . .
C34 C 0.1673(6) 0.4748(8) -0.0078(6) 0.050(3) Uani 1 1 d . . .
C35 C 0.1975(7) 0.5674(9) -0.0359(7) 0.079(4) Uani 1 1 d . . .
H35A H 0.2059 0.6242 -0.0050 0.118 Uiso 1 1 calc R . .
H35B H 0.1646 0.5897 -0.0755 0.118 Uiso 1 1 calc R . .
H35C H 0.2411 0.5473 -0.0452 0.118 Uiso 1 1 calc R . .
C36 C 0.0925(6) 0.4993(10) -0.0078(7) 0.079(4) Uani 1 1 d . . .
H36A H 0.0732 0.4416 0.0112 0.119 Uiso 1 1 calc R . .
H36B H 0.0650 0.5102 -0.0518 0.119 Uiso 1 1 calc R . .
H36C H 0.0914 0.5619 0.0173 0.119 Uiso 1 1 calc R . .
C37 C 0.1657(6) 0.3796(9) -0.0522(6) 0.064(4) Uani 1 1 d . . .
H37A H 0.2129 0.3622 -0.0536 0.096 Uiso 1 1 calc R . .
H37B H 0.1380 0.3960 -0.0955 0.096 Uiso 1 1 calc R . .
H37C H 0.1451 0.3208 -0.0355 0.096 Uiso 1 1 calc R . .
C38 C 0.5288(13) 0.2389(18) 0.0412(10) 0.097(4) Uani 0.50 1 d PD A 1
C39 C 0.4853(14) 0.2971(19) -0.0178(13) 0.097(4) Uani 0.50 1 d PD A 1
H39A H 0.5053 0.2863 -0.0541 0.146 Uiso 0.50 1 calc PR A 1
H39B H 0.4853 0.3709 -0.0082 0.146 Uiso 0.50 1 calc PR A 1
H39C H 0.4377 0.2711 -0.0285 0.146 Uiso 0.50 1 calc PR A 1
C40 C 0.5245(15) 0.1220(15) 0.0293(14) 0.097(4) Uani 0.50 1 d PD A 1
H40A H 0.5389 0.1064 -0.0097 0.146 Uiso 0.50 1 calc PR A 1
H40B H 0.4768 0.0988 0.0242 0.146 Uiso 0.50 1 calc PR A 1
H40C H 0.5550 0.0864 0.0657 0.146 Uiso 0.50 1 calc PR A 1
C41 C 0.6061(11) 0.2727(19) 0.0508(14) 0.097(4) Uani 0.50 1 d PD A 1
H41A H 0.6195 0.2629 0.0107 0.146 Uiso 0.50 1 calc PR A 1
H41B H 0.6359 0.2308 0.0845 0.146 Uiso 0.50 1 calc PR A 1
H41C H 0.6111 0.3456 0.0631 0.146 Uiso 0.50 1 calc PR A 1
C42 C 0.7045(6) 0.6426(8) 0.2199(8) 0.060(4) Uani 1 1 d . A .
C43 C 0.7155(7) 0.7569(8) 0.2344(9) 0.095(6) Uani 1 1 d . . .
H43A H 0.7381 0.7883 0.2039 0.142 Uiso 1 1 calc R A .
H43B H 0.7447 0.7659 0.2779 0.142 Uiso 1 1 calc R . .
H43C H 0.6707 0.7903 0.2307 0.142 Uiso 1 1 calc R . .
C44 C 0.7738(6) 0.5904(10) 0.2311(8) 0.101(6) Uani 1 1 d . . .
H44A H 0.7672 0.5174 0.2197 0.151 Uiso 1 1 calc R A .
H44B H 0.7987 0.5968 0.2763 0.151 Uiso 1 1 calc R . .
H44C H 0.8008 0.6233 0.2046 0.151 Uiso 1 1 calc R . .
C45 C 0.6672(8) 0.6353(13) 0.1516(9) 0.106(6) Uani 1 1 d . . .
H45A H 0.6185 0.6535 0.1464 0.159 Uiso 1 1 calc R A .
H45B H 0.6703 0.5647 0.1366 0.159 Uiso 1 1 calc R . .
H45C H 0.6879 0.6829 0.1267 0.159 Uiso 1 1 calc R . .
C49 C 0.4797(6) 0.6968(7) 0.5083(6) 0.051(3) Uani 1 1 d . . .
H49A H 0.5148 0.7443 0.5007 0.076 Uiso 1 1 calc R . .
H49B H 0.4750 0.7061 0.5519 0.076 Uiso 1 1 calc R . .
H49C H 0.4353 0.7110 0.4776 0.076 Uiso 1 1 calc R . .
C50 C 0.3691(6) 0.3169(7) 0.3885(6) 0.052(3) Uani 1 1 d . . .
H50A H 0.3930 0.2578 0.3758 0.077 Uiso 1 1 calc R . .
H50B H 0.3203 0.3159 0.3647 0.077 Uiso 1 1 calc R . .
H50C H 0.3726 0.3132 0.4345 0.077 Uiso 1 1 calc R . .
C70 C 0.3794(8) 0.7148(11) 0.1331(7) 0.087(4) Uani 1 1 d DU . .
H70 H 0.3927 0.7586 0.1694 0.105 Uiso 1 1 calc R . .
C71 C 0.3877(7) 0.5530(10) 0.0842(7) 0.085(4) Uani 1 1 d DU . .
H71A H 0.3698 0.4913 0.1006 0.127 Uiso 1 1 calc R . .
H71B H 0.4250 0.5334 0.0649 0.127 Uiso 1 1 calc R . .
H71C H 0.3504 0.5860 0.0519 0.127 Uiso 1 1 calc R . .
C72 C 0.4612(6) 0.5842(10) 0.1912(6) 0.077(4) Uani 1 1 d DU . .
H72A H 0.4716 0.6350 0.2258 0.116 Uiso 1 1 calc R . .
H72B H 0.5039 0.5651 0.1799 0.116 Uiso 1 1 calc R . .
H72C H 0.4407 0.5227 0.2052 0.116 Uiso 1 1 calc R . .
C73 C 0.2456(5) 0.4741(8) 0.4049(6) 0.045(3) Uani 1 1 d . . .
H73 H 0.2142 0.4187 0.3913 0.054 Uiso 1 1 calc R . .
C74 C 0.2442(6) 0.4315(10) 0.5148(6) 0.065(4) Uani 1 1 d . . .
H74A H 0.2158 0.3740 0.4931 0.097 Uiso 1 1 calc R . .
H74B H 0.2167 0.4745 0.5362 0.097 Uiso 1 1 calc R . .
H74C H 0.2844 0.4045 0.5465 0.097 Uiso 1 1 calc R . .
C75 C 0.3149(6) 0.5752(9) 0.4918(6) 0.069(4) Uani 1 1 d . . .
H75A H 0.3192 0.6179 0.4556 0.103 Uiso 1 1 calc R . .
H75B H 0.3602 0.5466 0.5133 0.103 Uiso 1 1 calc R . .
H75C H 0.2978 0.6176 0.5219 0.103 Uiso 1 1 calc R . .
C40A C 0.4668(13) 0.1545(18) -0.0084(13) 0.097(4) Uani 0.50 1 d PD A 2
H40D H 0.4828 0.1413 -0.0468 0.146 Uiso 0.50 1 calc PR A 2
H40E H 0.4195 0.1814 -0.0207 0.146 Uiso 0.50 1 calc PR A 2
H40F H 0.4677 0.0901 0.0155 0.146 Uiso 0.50 1 calc PR A 2
C41A C 0.5915(11) 0.208(2) 0.0417(14) 0.097(4) Uani 0.50 1 d PD A 2
H41D H 0.5986 0.1897 -0.0001 0.146 Uiso 0.50 1 calc PR A 2
H41E H 0.6044 0.1488 0.0708 0.146 Uiso 0.50 1 calc PR A 2
H41F H 0.6203 0.2671 0.0592 0.146 Uiso 0.50 1 calc PR A 2
C38A C 0.5150(13) 0.2343(19) 0.0342(9) 0.097(4) Uani 0.50 1 d PD A 2
C39A C 0.5013(16) 0.3407(15) -0.0019(15) 0.097(4) Uani 0.50 1 d PD A 2
H39D H 0.5130 0.3350 -0.0431 0.146 Uiso 0.50 1 calc PR A 2
H39E H 0.5300 0.3941 0.0241 0.146 Uiso 0.50 1 calc PR A 2
H39F H 0.4524 0.3591 -0.0093 0.146 Uiso 0.50 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'
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
O6 Cu1 O7 166.1(3) . .
O6 Cu1 O7 100.3(3) . 3_666
O7 Cu1 O7 78.9(3) . 3_666
O6 Cu1 O1 80.9(2) . .
O7 Cu1 O1 99.9(3) . .
O7 Cu1 O1 178.8(3) 3_666 .
O6 Cu1 Cu1 138.05(19) . 3_666
O7 Cu1 Cu1 39.50(19) . 3_666
O7 Cu1 Cu1 39.4(2) 3_666 3_666
O1 Cu1 Cu1 139.4(2) . 3_666
C27 O1 Cu2 122.6(6) . .
C27 O1 Cu1 137.4(6) . .
Cu2 O1 Cu1 97.2(3) . .
C73 N1 C74 122.7(10) . .
C73 N1 C75 119.1(9) . .
C74 N1 C75 118.2(11) . .
C25 C1 C26 118.6(10) . .
C25 C1 C2 119.4(9) . .
C26 C1 C2 122.1(9) . .
O2 Cu2 O6 94.2(3) . .
O2 Cu2 O1 157.2(3) . .
O6 Cu2 O1 80.9(3) . .
O2 Cu2 O5 94.0(3) . .
O6 Cu2 O5 171.8(3) . .
O1 Cu2 O5 91.3(3) . .
O2 Cu2 O8 104.2(2) . .
O6 Cu2 O8 91.2(3) . .
O1 Cu2 O8 98.2(3) . .
O5 Cu2 O8 87.5(2) . .
C28 O2 Cu2 124.4(5) . .
C1 C2 C3 112.6(9) . .
C70 N3 C72 129.0(12) . .
C70 N3 C71 114.0(11) . .
C72 N3 C71 115.0(10) . .
C27 C3 C4 117.8(9) . .
C27 C3 C2 124.3(8) . .
C4 C3 C2 117.7(9) . .
C5 C4 C3 123.8(9) . .
C8 O5 C9 115.5(7) . .
C8 O5 Cu2 109.9(6) . .
C9 O5 Cu2 108.8(5) . .
C4 C5 C6 116.8(8) . .
C4 C5 C30 122.4(9) . .
C6 C5 C30 120.8(9) . .
C50 O6 Cu1 128.1(6) . .
C50 O6 Cu2 122.4(6) . .
Cu1 O6 Cu2 100.5(3) . .
C5 C6 C7 122.2(9) . .
C49 O7 Cu1 127.4(7) . .
C49 O7 Cu1 126.3(7) . 3_666
Cu1 O7 Cu1 101.1(3) . 3_666
C27 C7 C6 120.8(9) . .
C27 C7 C8 118.3(8) . .
C6 C7 C8 120.7(9) . .
C73 O8 Cu2 134.6(7) . .
O5 C8 C7 108.4(7) . .
O5 C9 C10 111.0(7) . .
C11 C10 C28 120.3(9) . .
C11 C10 C9 120.4(9) . .
C28 C10 C9 119.3(10) . .
C10 C11 C12 123.5(9) . .
C13 C12 C11 115.5(11) . .
C13 C12 C34 124.1(10) . .
C11 C12 C34 120.3(9) . .
C12 C13 C14 122.9(10) . .
C28 C14 C13 119.8(9) . .
C28 C14 C15 120.2(10) . .
C13 C14 C15 119.9(10) . .
C14 C15 C16 114.9(7) . .
C29 C16 C17 120.5(11) . .
C29 C16 C15 121.9(10) . .
C17 C16 C15 117.6(11) . .
C18 C17 C16 120.0(12) . .
C19 C18 C17 117.2(10) . .
C19 C18 C38 116.8(15) . .
C17 C18 C38 126.0(16) . .
C19 C18 C38A 127.5(14) . .
C17 C18 C38A 115.3(15) . .
C38 C18 C38A 10.7(16) . .
C18 C19 C20 124.6(11) . .
C19 C20 C29 117.1(12) . .
C19 C20 C21 122.1(11) . .
C29 C20 C21 120.8(11) . .
C20 C21 C22 113.6(9) . .
C26 C22 C23 118.6(9) . .
C26 C22 C21 122.3(9) . .
C23 C22 C21 119.1(10) . .
C22 C23 C24 120.7(11) . .
C25 C24 C23 117.1(10) . .
C25 C24 C42 125.5(10) . .
C23 C24 C42 117.4(11) . .
C1 C25 C24 123.5(10) . .
C22 C26 O4 120.6(9) . .
C22 C26 C1 121.4(9) . .
O4 C26 C1 118.0(10) . .
O1 C27 C7 118.4(8) . .
O1 C27 C3 123.0(9) . .
C7 C27 C3 118.6(8) . .
O2 C28 C14 119.1(9) . .
O2 C28 C10 123.1(9) . .
C14 C28 C10 117.8(10) . .
O3 C29 C16 122.7(10) . .
O3 C29 C20 116.9(11) . .
C16 C29 C20 120.2(11) . .
C33 C30 C32 109.8(9) . .
C33 C30 C31 108.0(9) . .
C32 C30 C31 110.2(9) . .
C33 C30 C5 112.4(8) . .
C32 C30 C5 107.5(8) . .
C31 C30 C5 109.0(9) . .
C12 C34 C36 109.7(10) . .
C12 C34 C35 110.0(9) . .
C36 C34 C35 108.7(10) . .
C12 C34 C37 112.1(9) . .
C36 C34 C37 107.4(10) . .
C35 C34 C37 108.9(10) . .
C18 C38 C40 105.3(17) . .
C18 C38 C39 111.5(19) . .
C40 C38 C39 110.4(15) . .
C18 C38 C41 114.3(19) . .
C40 C38 C41 108.0(14) . .
C39 C38 C41 107.3(14) . .
C45 C42 C44 109.9(13) . .
C45 C42 C43 106.2(13) . .
C44 C42 C43 109.0(10) . .
C45 C42 C24 109.7(11) . .
C44 C42 C24 110.7(11) . .
C43 C42 C24 111.3(11) . .
O9 C70 N3 130.7(15) . .
O8 C73 N1 125.7(10) . .
C18 C38A C41A 110.9(18) . .
C18 C38A C40A 115.8(19) . .
C41A C38A C40A 111.3(14) . .
C18 C38A C39A 104.5(19) . .
C41A C38A C39A 106.9(15) . .
C40A C38A C39A 106.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O6 1.895(6) .
Cu1 O7 1.902(7) .
Cu1 O7 1.906(7) 3_666
Cu1 O1 1.949(6) .
Cu1 Cu1 2.940(2) 3_666
O1 C27 1.364(10) .
O1 Cu2 1.943(6) .
N1 C73 1.357(13) .
N1 C74 1.433(13) .
N1 C75 1.444(13) .
C1 C25 1.358(13) .
C1 C26 1.409(13) .
C1 C2 1.503(14) .
Cu2 O2 1.894(6) .
Cu2 O6 1.902(6) .
Cu2 O5 1.982(6) .
Cu2 O8 2.370(7) .
O2 C28 1.341(11) .
C2 C3 1.519(13) .
O3 C29 1.358(12) .
N3 C70 1.337(12) .
N3 C72 1.394(12) .
N3 C71 1.494(13) .
C3 C27 1.407(13) .
C3 C4 1.407(13) .
O4 C26 1.387(11) .
C4 C5 1.371(13) .
O5 C8 1.438(11) .
O5 C9 1.465(11) .
C5 C6 1.372(12) .
C5 C30 1.550(13) .
O6 C50 1.432(11) .
C6 C7 1.388(12) .
O7 C49 1.427(11) .
O7 Cu1 1.906(7) 3_666
C7 C27 1.388(13) .
C7 C8 1.500(13) .
O8 C73 1.202(12) .
O9 C70 1.198(13) .
C9 C10 1.470(13) .
C10 C11 1.362(13) .
C10 C28 1.414(13) .
C11 C12 1.409(13) .
C12 C13 1.380(14) .
C12 C34 1.498(15) .
C13 C14 1.407(15) .
C14 C28 1.398(14) .
C14 C15 1.540(13) .
C15 C16 1.549(14) .
C16 C29 1.382(15) .
C16 C17 1.395(15) .
C17 C18 1.395(15) .
C18 C19 1.371(17) .
C18 C38 1.518(17) .
C18 C38A 1.534(17) .
C19 C20 1.380(15) .
C20 C29 1.394(14) .
C20 C21 1.490(15) .
C21 C22 1.528(13) .
C22 C26 1.375(14) .
C22 C23 1.405(14) .
C23 C24 1.430(14) .
C24 C25 1.375(15) .
C24 C42 1.540(15) .
C30 C33 1.502(13) .
C30 C32 1.511(14) .
C30 C31 1.532(15) .
C34 C36 1.532(15) .
C34 C35 1.538(15) .
C34 C37 1.561(15) .
C38 C40 1.537(18) .
C38 C39 1.546(18) .
C38 C41 1.570(18) .
C42 C45 1.477(19) .
C42 C44 1.507(15) .
C42 C43 1.521(15) .
C40A C38A 1.547(18) .
C41A C38A 1.539(17) .
C38A C39A 1.575(18) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139163599
