#------------------------------------------------------------------------------
#$Date: 2023-12-08 17:36:18 +0200 (Fri, 08 Dec 2023) $
#$Revision: 288188 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/53/7105337.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_7105337
loop_
_publ_author_name
'Prakash, M Jaya'
'Oh, Minhak'
'Liu, Xinfang'
'Han, Kwi Nam'
'Seong, Gi Hun'
'Lah, Myoung Soo'
_publ_section_title
;
 Edge-directed [(M2)2L4] tetragonal metal-organic polyhedra decorated
 using a square paddle-wheel secondary building unit.
;
_journal_issue                   12
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2049
_journal_page_last               2051
_journal_paper_doi               10.1039/b925335a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C54 H38 Cu2 N2 O10'
_chemical_formula_weight         1001.94
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 98.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.245(2)
_cell_length_b                   37.235(7)
_cell_length_c                   28.875(6)
_cell_measurement_reflns_used    235087
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.01
_cell_volume                     11972(4)
_computing_cell_refinement       hkl2000
_computing_data_collection       'adsc quantum-210 adx program'
_computing_data_reduction        hkl2000
_computing_molecular_graphics    ortep3
_computing_publication_material  wingx
_computing_structure_refinement  'bruker shelxtl'
_computing_structure_solution    'wingx sir-92'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'si(111) double crystal monochromator'
_diffrn_radiation_source         'bending magnet 6b mx beamline'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75000
_diffrn_reflns_av_R_equivalents  0.0864
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53617
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.7986
_exptl_absorpt_correction_T_min  0.6184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'hkl2000 scalepack'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.112
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         1.337
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.0044(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     754
_refine_ls_number_reflns         14391
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0815
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1428P)²+25.2440P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                12173
_reflns_number_total             14391
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b925335a.txt
_cod_data_source_block           1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      c2/c
_cod_database_code               7105337
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.19763(4) 0.061073(11) 0.428579(18) 0.05013(17) Uani 1 1 d . . .
Cu2 Cu 0.22574(3) 0.127457(9) 0.460428(15) 0.04158(16) Uani 1 1 d . B .
O1 O 0.3667(2) 0.05467(7) 0.45538(12) 0.0592(7) Uani 1 1 d . . .
O2 O 0.3953(2) 0.11302(7) 0.47301(10) 0.0506(6) Uani 1 1 d . . .
O3 O 0.0312(2) 0.07640(7) 0.40768(11) 0.0584(7) Uani 1 1 d . . .
O4 O 0.0522(2) 0.13103(6) 0.44172(10) 0.0498(6) Uani 1 1 d . . .
O5 O 0.2501(3) 0.08385(7) 0.37274(11) 0.0613(7) Uani 1 1 d . . .
O6 O 0.2495(2) 0.14121(7) 0.39696(10) 0.0525(6) Uani 1 1 d . . .
O7 O 0.1527(2) 0.04945(7) 0.49034(11) 0.0559(6) Uani 1 1 d . . .
O8 O 0.1992(2) 0.10462(6) 0.51974(9) 0.0499(6) Uani 1 1 d . B .
C1 C 0.4311(3) 0.08108(10) 0.47015(14) 0.0502(8) Uani 1 1 d . . .
C2 C 0.5626(3) 0.07499(9) 0.48510(14) 0.0486(8) Uani 1 1 d . . .
C3 C 0.6359(3) 0.10347(10) 0.49915(14) 0.0500(8) Uani 1 1 d . . .
H3 H 0.6025 0.1269 0.4994 0.060 Uiso 1 1 calc R . .
C4 C 0.7588(3) 0.09871(11) 0.51305(14) 0.0539(8) Uani 1 1 d . . .
C5 C 0.8061(4) 0.06395(12) 0.51172(17) 0.0629(11) Uani 1 1 d . . .
H5 H 0.8900 0.0603 0.5197 0.075 Uiso 1 1 calc R . .
C6 C 0.7327(4) 0.03512(11) 0.49909(17) 0.0631(11) Uani 1 1 d . . .
H6 H 0.7656 0.0116 0.4999 0.076 Uiso 1 1 calc R . .
C7 C 0.6103(3) 0.04015(10) 0.48504(16) 0.0566(9) Uani 1 1 d . . .
H7 H 0.5597 0.0203 0.4755 0.068 Uiso 1 1 calc R . .
C8 C 0.8332(3) 0.12890(11) 0.52810(15) 0.0568(9) Uani 1 1 d . . .
C9 C 0.8903(3) 0.15488(12) 0.54091(15) 0.0575(9) Uani 1 1 d . . .
C10 C 0.9581(3) 0.18636(11) 0.55812(14) 0.0537(8) Uani 1 1 d . . .
C11 C 0.9011(3) 0.21921(11) 0.56336(14) 0.0552(9) Uani 1 1 d . . .
H11 H 0.8170 0.2212 0.5540 0.066 Uiso 1 1 calc R . .
C12 C 0.9641(3) 0.24844(12) 0.58160(16) 0.0585(9) Uani 1 1 d . . .
C13 C 1.0892(4) 0.24536(13) 0.59576(19) 0.0701(12) Uani 1 1 d . . .
H13 H 1.1339 0.2653 0.6095 0.084 Uiso 1 1 calc R . .
C14 C 1.1463(4) 0.21297(13) 0.5894(2) 0.0745(13) Uani 1 1 d . . .
H14 H 1.2306 0.2110 0.5984 0.089 Uiso 1 1 calc R . .
C15 C 1.0832(3) 0.18396(12) 0.57053(18) 0.0635(10) Uani 1 1 d . . .
H15 H 1.1237 0.1622 0.5658 0.076 Uiso 1 1 calc R . .
C16 C -0.4062(3) 0.21761(12) 0.41294(17) 0.0618(10) Uani 1 1 d . . .
C17 C -0.3593(3) 0.18887(12) 0.40833(15) 0.0572(9) Uani 1 1 d . . .
C18 C -0.3098(3) 0.15446(11) 0.40145(14) 0.0509(8) Uani 1 1 d . . .
C19 C -0.1870(3) 0.14739(10) 0.41312(14) 0.0498(8) Uani 1 1 d . . .
H19 H -0.1346 0.1660 0.4260 0.060 Uiso 1 1 calc R . .
C20 C -0.1411(3) 0.11352(10) 0.40611(13) 0.0486(7) Uani 1 1 d . . .
C21 C -0.2182(3) 0.08592(11) 0.38804(15) 0.0554(8) Uani 1 1 d . . .
H21 H -0.1874 0.0626 0.3837 0.067 Uiso 1 1 calc R . .
C22 C -0.3407(4) 0.09281(12) 0.37643(15) 0.0599(9) Uani 1 1 d . . .
H22 H -0.3931 0.0742 0.3637 0.072 Uiso 1 1 calc R . .
C23 C -0.3865(3) 0.12660(12) 0.38331(16) 0.0589(9) Uani 1 1 d . . .
H23 H -0.4702 0.1309 0.3757 0.071 Uiso 1 1 calc R . .
C24 C -0.0085(3) 0.10652(9) 0.41964(13) 0.0480(7) Uani 1 1 d . . .
C25 C 0.2619(3) 0.11730(10) 0.36706(14) 0.0500(8) Uani 1 1 d . . .
C26 C 0.2934(3) 0.12956(10) 0.32118(14) 0.0490(8) Uani 1 1 d . . .
C27 C 0.2980(4) 0.16563(11) 0.31124(15) 0.0578(9) Uani 1 1 d . A .
H27 H 0.2826 0.1827 0.3341 0.069 Uiso 1 1 calc R . .
C28 C 0.3250(5) 0.17745(12) 0.26810(16) 0.0683(11) Uani 1 1 d . . .
C29 C 0.3474(4) 0.15188(13) 0.23530(17) 0.0670(11) Uani 1 1 d . A .
H29 H 0.3653 0.1594 0.2056 0.080 Uiso 1 1 calc R . .
C30 C 0.3439(4) 0.11592(13) 0.24515(17) 0.0648(10) Uani 1 1 d . . .
H30 H 0.3603 0.0989 0.2224 0.078 Uiso 1 1 calc R A .
C31 C 0.3168(3) 0.10417(12) 0.28776(15) 0.0583(9) Uani 1 1 d . A .
H31 H 0.3141 0.0792 0.2944 0.070 Uiso 1 1 calc R . .
C321 C 0.3596(10) 0.2153(3) 0.2613(4) 0.062(2) Uani 0.50 1 d P A 1
C331 C 0.3687(12) 0.2465(3) 0.2517(4) 0.072(3) Uani 0.50 1 d P A 1
C341 C 0.3812(12) 0.2831(3) 0.2383(3) 0.077(3) Uani 0.50 1 d PD A 1
C351 C 0.3802(11) 0.3109(2) 0.2702(4) 0.081(3) Uani 0.50 1 d PD A 1
H351 H 0.3714 0.3058 0.3018 0.097 Uiso 0.50 1 calc PR A 1
C361 C 0.3920(13) 0.3461(2) 0.2562(4) 0.088(4) Uani 0.50 1 d PD . 1
C371 C 0.4096(16) 0.3540(3) 0.2107(4) 0.105(5) Uani 0.50 1 d PD A 1
H371 H 0.4172 0.3781 0.2008 0.126 Uiso 0.50 1 calc PR A 1
C381 C 0.4157(17) 0.3257(4) 0.1801(5) 0.113(5) Uani 0.50 1 d PD A 1
H38 H 0.4318 0.3305 0.1493 0.136 Uiso 0.50 1 calc PR A 1
C391 C 0.3990(15) 0.2905(3) 0.1930(4) 0.097(4) Uani 0.50 1 d PD A 1
H391 H 0.3998 0.2716 0.1709 0.116 Uiso 0.50 1 calc PR A 1
C322 C 0.3016(8) 0.2136(3) 0.2538(3) 0.0511(19) Uani 0.50 1 d P A 2
C332 C 0.2935(10) 0.2454(3) 0.2418(3) 0.063(2) Uani 0.50 1 d P A 2
C342 C 0.2905(9) 0.2820(2) 0.2266(3) 0.063(2) Uani 0.50 1 d PD A 2
C352 C 0.2891(9) 0.3103(2) 0.2578(3) 0.070(2) Uani 0.50 1 d PD A 2
H352 H 0.2868 0.3050 0.2899 0.084 Uiso 0.50 1 calc PR A 2
C362 C 0.2909(11) 0.3462(3) 0.2439(3) 0.078(3) Uani 0.50 1 d PD . 2
C372 C 0.2967(15) 0.3529(3) 0.1970(3) 0.097(4) Uani 0.50 1 d PD A 2
H372 H 0.2996 0.3769 0.1863 0.116 Uiso 0.50 1 calc PR A 2
C382 C 0.2983(18) 0.3252(3) 0.1661(4) 0.115(6) Uani 0.50 1 d PD A 2
H382 H 0.3036 0.3306 0.1343 0.138 Uiso 0.50 1 calc PR A 2
C392 C 0.2923(13) 0.2890(3) 0.1794(3) 0.083(3) Uani 0.50 1 d PD A 2
H392 H 0.2897 0.2701 0.1571 0.099 Uiso 0.50 1 calc PR A 2
C401 C 0.1070(15) 0.1245(3) 0.7106(4) 0.088(4) Uani 0.50 1 d P . 1
C411 C 0.0989(12) 0.1005(3) 0.6814(4) 0.077(3) Uani 0.50 1 d P B 1
C421 C 0.0993(10) 0.0741(3) 0.6467(5) 0.071(3) Uani 0.50 1 d PD B 1
C431 C 0.1376(13) 0.0854(5) 0.6051(5) 0.080(5) Uani 0.50 1 d PD B 1
H431 H 0.1595 0.1097 0.6010 0.097 Uiso 0.50 1 calc PR B 1
C441 C 0.1429(4) 0.06029(9) 0.57019(17) 0.0626(11) Uani 0.50 1 d PD B 1
C451 C 0.1011(12) 0.0244(3) 0.5718(7) 0.054(4) Uani 0.50 1 d PD B 1
H451 H 0.0937 0.0084 0.5459 0.065 Uiso 0.50 1 calc PR B 1
C461 C 0.072(2) 0.0151(5) 0.6159(6) 0.072(4) Uani 0.50 1 d PD B 1
H461 H 0.0493 -0.0092 0.6201 0.086 Uiso 0.50 1 calc PR B 1
C471 C 0.0725(13) 0.0381(3) 0.6545(7) 0.081(4) Uani 0.50 1 d PD B 1
H471 H 0.0559 0.0298 0.6841 0.097 Uiso 0.50 1 calc PR B 1
C402 C 0.2034(15) 0.1254(3) 0.7235(4) 0.085(4) Uani 0.50 1 d P . 2
C412 C 0.1902(14) 0.1018(3) 0.6937(4) 0.079(3) Uani 0.50 1 d P B 2
C422 C 0.1726(12) 0.0753(3) 0.6568(4) 0.079(4) Uani 0.50 1 d PD B 2
C432 C 0.1732(13) 0.0840(5) 0.6088(4) 0.071(4) Uani 0.50 1 d PD B 2
H432 H 0.1958 0.1078 0.6019 0.085 Uiso 0.50 1 calc PR B 2
C442 C 0.1429(4) 0.06029(9) 0.57019(17) 0.0626(11) Uani 0.50 1 d PD B 2
C452 C 0.112(2) 0.0254(4) 0.5833(8) 0.077(6) Uani 0.50 1 d PD B 2
H452 H 0.0927 0.0082 0.5591 0.092 Uiso 0.50 1 calc PR B 2
C462 C 0.107(2) 0.0143(6) 0.6289(6) 0.100(9) Uani 0.50 1 d PD B 2
H462 H 0.0809 -0.0091 0.6359 0.119 Uiso 0.50 1 calc PR B 2
C472 C 0.1418(18) 0.0400(3) 0.6645(7) 0.117(8) Uani 0.50 1 d PD B 2
H472 H 0.1444 0.0324 0.6960 0.140 Uiso 0.50 1 calc PR B 2
C48 C 0.1666(3) 0.07233(9) 0.52308(14) 0.0487(8) Uani 1 1 d . . .
O1D O 0.1933(4) 0.00896(8) 0.39797(13) 0.0818(10) Uani 1 1 d . . .
N1D N 0.1954(8) -0.03111(17) 0.3392(2) 0.140(3) Uani 1 1 d . . .
C1D C 0.1872(7) 0.00244(17) 0.3578(3) 0.103(2) Uani 1 1 d . . .
H1D H 0.1758 0.0221 0.3366 0.124 Uiso 1 1 calc R . .
C2D C 0.2146(14) -0.0609(2) 0.3679(3) 0.197(6) Uani 1 1 d . . .
H2D1 H 0.2985 -0.0613 0.3827 0.295 Uiso 1 1 calc R . .
H2D2 H 0.1973 -0.0828 0.3493 0.295 Uiso 1 1 calc R . .
H2D3 H 0.1617 -0.0598 0.3921 0.295 Uiso 1 1 calc R . .
C3D C 0.1888(13) -0.0373(3) 0.2916(4) 0.192(6) Uani 1 1 d . . .
H3D1 H 0.1774 -0.0144 0.2748 0.288 Uiso 1 1 calc R . .
H3D2 H 0.1210 -0.0532 0.2813 0.288 Uiso 1 1 calc R . .
H3D3 H 0.2635 -0.0485 0.2851 0.288 Uiso 1 1 calc R . .
O2D O 0.2707(3) 0.17955(8) 0.49005(12) 0.0681(8) Uani 1 1 d D . .
N21D N 0.4593(6) 0.18325(18) 0.5404(3) 0.0583(15) Uani 0.50 1 d PDU C -1
C41D C 0.3769(5) 0.18990(15) 0.5038(2) 0.0908(17) Uani 0.50 1 d PD C -1
H41D H 0.4045 0.2065 0.4827 0.109 Uiso 0.50 1 calc PR C -1
C51D C 0.5602(13) 0.2115(4) 0.5408(5) 0.209(6) Uiso 0.50 1 d PDU C -1
H51A H 0.6222 0.2072 0.5676 0.313 Uiso 0.50 1 calc PR C -1
H51B H 0.5266 0.2356 0.5432 0.313 Uiso 0.50 1 calc PR C -1
H51C H 0.5958 0.2097 0.5117 0.313 Uiso 0.50 1 calc PR C -1
C61D C 0.4313(8) 0.1566(3) 0.5739(4) 0.078(3) Uani 0.50 1 d PD C -1
H61A H 0.4992 0.1543 0.5990 0.117 Uiso 0.50 1 calc PR C -1
H61B H 0.4163 0.1334 0.5581 0.117 Uiso 0.50 1 calc PR C -1
H61C H 0.3597 0.1641 0.5872 0.117 Uiso 0.50 1 calc PR C -1
N22D N 0.4153(10) 0.2182(3) 0.5199(4) 0.095(3) Uiso 0.50 1 d PDU C -2
C42D C 0.3769(5) 0.18990(15) 0.5038(2) 0.0908(17) Uani 0.50 1 d PD C -2
H42D H 0.4368 0.1724 0.5009 0.109 Uiso 0.50 1 calc PR C -2
C52D C 0.5602(13) 0.2115(4) 0.5408(5) 0.209(6) Uiso 0.50 1 d PDU C -2
H52A H 0.5953 0.2339 0.5542 0.313 Uiso 0.50 1 calc PR C -2
H52B H 0.6035 0.2038 0.5153 0.313 Uiso 0.50 1 calc PR C -2
H52C H 0.5666 0.1929 0.5650 0.313 Uiso 0.50 1 calc PR C -2
C62D C 0.3394(16) 0.2490(5) 0.5181(7) 0.142(6) Uiso 0.50 1 d PD C -2
H62A H 0.3852 0.2695 0.5325 0.213 Uiso 0.50 1 calc PR C -2
H62B H 0.2716 0.2440 0.5350 0.213 Uiso 0.50 1 calc PR C -2
H62C H 0.3092 0.2547 0.4854 0.213 Uiso 0.50 1 calc PR C -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
_geom_angle_publ_flag
O1 Cu1 O7 88.47(13) . . ?
O1 Cu1 O3 169.13(11) . . ?
O7 Cu1 O3 89.31(12) . . ?
O1 Cu1 O5 89.48(13) . . ?
O7 Cu1 O5 166.85(11) . . ?
O3 Cu1 O5 90.26(13) . . ?
O1 Cu1 O1D 91.03(14) . . ?
O7 Cu1 O1D 100.47(13) . . ?
O3 Cu1 O1D 99.84(14) . . ?
O5 Cu1 O1D 92.55(13) . . ?
O1 Cu1 Cu2 85.07(8) . . ?
O7 Cu1 Cu2 85.62(8) . . ?
O3 Cu1 Cu2 84.15(8) . . ?
O5 Cu1 Cu2 81.26(8) . . ?
O1D Cu1 Cu2 172.70(11) . . ?
O4 Cu2 O6 89.13(12) . . ?
O4 Cu2 O2 167.09(10) . . ?
O6 Cu2 O2 89.38(11) . . ?
O4 Cu2 O8 90.20(11) . . ?
O6 Cu2 O8 169.53(10) . . ?
O2 Cu2 O8 88.95(11) . . ?
O4 Cu2 O2D 102.63(11) . . ?
O6 Cu2 O2D 94.66(12) . . ?
O2 Cu2 O2D 90.28(12) . . ?
O8 Cu2 O2D 95.69(12) . . ?
O4 Cu2 Cu1 84.32(7) . . ?
O6 Cu2 Cu1 86.80(8) . . ?
O2 Cu2 Cu1 82.79(8) . . ?
O8 Cu2 Cu1 82.74(8) . . ?
O2D Cu2 Cu1 172.90(10) . . ?
C1 O1 Cu1 121.2(2) . . ?
C1 O2 Cu2 123.8(2) . . ?
C24 O3 Cu1 121.8(2) . . ?
C24 O4 Cu2 122.7(2) . . ?
C25 O5 Cu1 125.1(3) . . ?
C25 O6 Cu2 119.9(2) . . ?
C48 O7 Cu1 120.5(2) . . ?
C48 O8 Cu2 123.8(3) . . ?
O1 C1 O2 125.7(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 115.8(3) . . ?
C3 C2 C7 120.1(3) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 120.1(3) . . ?
C2 C3 C4 121.2(3) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C8 120.1(3) . . ?
C5 C4 C8 121.7(3) . . ?
C6 C5 C4 120.9(4) . . ?
C5 C6 C7 120.4(3) . . ?
C6 C7 C2 119.1(4) . . ?
C9 C8 C4 176.9(4) . . ?
C8 C9 C10 177.9(4) . . ?
C11 C10 C15 119.0(4) . . ?
C11 C10 C9 121.2(3) . . ?
C15 C10 C9 119.8(4) . . ?
C12 C11 C10 121.3(3) . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 C16 121.6(3) . 7_556 ?
C13 C12 C16 119.1(4) . 7_556 ?
C14 C13 C12 119.4(4) . . ?
C15 C14 C13 121.1(4) . . ?
C14 C15 C10 119.9(4) . . ?
C17 C16 C12 179.0(4) . 7_556 ?
C16 C17 C18 177.0(4) . . ?
C19 C18 C23 119.0(4) . . ?
C19 C18 C17 121.9(4) . . ?
C23 C18 C17 119.1(3) . . ?
C20 C19 C18 120.7(3) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 C24 119.5(3) . . ?
C21 C20 C24 120.6(3) . . ?
C22 C21 C20 119.7(4) . . ?
C23 C22 C21 120.4(4) . . ?
C22 C23 C18 120.3(3) . . ?
O4 C24 O3 126.2(3) . . ?
O4 C24 C20 116.9(3) . . ?
O3 C24 C20 116.9(3) . . ?
O6 C25 O5 125.6(4) . . ?
O6 C25 C26 117.1(3) . . ?
O5 C25 C26 117.3(3) . . ?
C27 C26 C31 119.9(4) . . ?
C27 C26 C25 120.4(3) . . ?
C31 C26 C25 119.7(3) . . ?
C26 C27 C28 120.9(4) . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 C322 119.6(5) . . ?
C27 C28 C322 120.3(5) . . ?
C29 C28 C321 119.1(6) . . ?
C27 C28 C321 120.8(6) . . ?
C322 C28 C321 26.2(4) . . ?
C30 C29 C28 121.0(4) . . ?
C29 C30 C31 120.7(4) . . ?
C30 C31 C26 119.1(4) . . ?
C331 C321 C28 169.0(13) . . ?
C321 C331 C341 177.4(10) . . ?
C391 C341 C351 119.7(9) . . ?
C391 C341 C331 118.8(9) . . ?
C351 C341 C331 121.4(8) . . ?
C361 C351 C341 120.2(9) . . ?
C351 C361 C371 120.7(10) . . ?
C351 C361 C401 120.7(8) . 7_556 ?
C371 C361 C401 118.5(9) . 7_556 ?
C381 C371 C361 118.0(11) . . ?
C391 C381 C371 122.0(11) . . ?
C341 C391 C381 119.3(11) . . ?
C332 C322 C28 173.6(10) . . ?
C322 C332 C342 176.6(11) . . ?
C352 C342 C392 120.0(8) . . ?
C352 C342 C332 121.7(8) . . ?
C392 C342 C332 118.3(8) . . ?
C342 C352 C362 122.5(8) . . ?
C372 C362 C352 117.1(9) . . ?
C372 C362 C402 120.8(9) . 7_556 ?
C352 C362 C402 121.8(8) . 7_556 ?
C382 C372 C362 120.7(9) . . ?
C372 C382 C392 122.7(9) . . ?
C342 C392 C382 116.9(9) . . ?
C411 C401 C361 175.9(17) . 7_556 ?
C401 C411 C421 174.9(14) . . ?
C431 C421 C471 121.9(14) . . ?
C431 C421 C411 115.7(11) . . ?
C471 C421 C411 122.1(11) . . ?
C441 C431 C421 118.2(16) . . ?
C431 C441 C451 124.3(12) . . ?
C431 C441 C48 119.6(9) . . ?
C451 C441 C48 114.5(9) . . ?
C461 C451 C441 112.5(15) . . ?
C451 C461 C471 126.5(16) . . ?
C421 C471 C461 115.6(14) . . ?
C412 C402 C362 175.0(16) . 7_556 ?
C402 C412 C422 177.2(11) . . ?
C472 C422 C432 113.9(14) . . ?
C472 C422 C412 122.8(11) . . ?
C432 C422 C412 123.0(10) . . ?
C452 C462 C472 116(2) . . ?
C422 C472 C462 125.1(17) . . ?
O8 C48 O7 126.1(4) . . ?
O8 C48 C441 116.5(4) . . ?
O7 C48 C441 117.4(3) . . ?
C1D O1D Cu1 126.2(4) . . ?
C1D N1D C3D 122.9(8) . . ?
C1D N1D C2D 120.7(7) . . ?
C3D N1D C2D 116.4(7) . . ?
O1D C1D N1D 125.2(7) . . ?
C41D O2D Cu2 124.0(3) . . ?
C41D N21D C61D 117.8(7) . . ?
C41D N21D C51D 108.0(8) . . ?
C61D N21D C51D 133.5(9) . . ?
O2D C41D N21D 135.7(7) . . ?
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 1.965(3) . ?
Cu1 O7 1.968(3) . ?
Cu1 O3 1.969(3) . ?
Cu1 O5 1.983(3) . ?
Cu1 O1D 2.130(3) . ?
Cu1 Cu2 2.6409(7) . ?
Cu2 O4 1.955(2) . ?
Cu2 O6 1.957(3) . ?
Cu2 O2 1.966(2) . ?
Cu2 O8 1.972(3) . ?
Cu2 O2D 2.151(3) . ?
O1 C1 1.260(5) . ?
O2 C1 1.262(4) . ?
O3 C24 1.273(4) . ?
O4 C24 1.259(4) . ?
O5 C25 1.266(4) . ?
O6 C25 1.261(4) . ?
O7 C48 1.266(5) . ?
O8 C48 1.265(4) . ?
C1 C2 1.498(5) . ?
C2 C3 1.370(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.395(5) . ?
C4 C5 1.402(5) . ?
C4 C8 1.432(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.392(5) . ?
C8 C9 1.191(6) . ?
C9 C10 1.448(6) . ?
C10 C11 1.399(5) . ?
C10 C15 1.405(5) . ?
C11 C12 1.364(6) . ?
C12 C13 1.414(5) . ?
C12 C16 1.440(6) 7_556 ?
C13 C14 1.390(6) . ?
C14 C15 1.364(7) . ?
C16 C17 1.209(6) . ?
C16 C12 1.440(6) 7_556 ?
C17 C18 1.422(5) . ?
C18 C19 1.399(5) . ?
C18 C23 1.403(6) . ?
C19 C20 1.388(5) . ?
C20 C21 1.398(5) . ?
C20 C24 1.511(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.384(6) . ?
C25 C26 1.490(6) . ?
C26 C27 1.376(5) . ?
C26 C31 1.402(5) . ?
C27 C28 1.394(6) . ?
C28 C29 1.390(6) . ?
C28 C322 1.421(11) . ?
C28 C321 1.484(12) . ?
C29 C30 1.370(7) . ?
C30 C31 1.379(6) . ?
C321 C331 1.202(15) . ?
C331 C341 1.426(14) . ?
C341 C391 1.379(12) . ?
C341 C351 1.389(12) . ?
C351 C361 1.384(11) . ?
C361 C371 1.387(12) . ?
C361 C401 1.453(16) 7_556 ?
C371 C381 1.385(14) . ?
C381 C391 1.382(14) . ?
C322 C332 1.235(14) . ?
C332 C342 1.431(13) . ?
C342 C352 1.386(11) . ?
C342 C392 1.392(11) . ?
C352 C362 1.399(11) . ?
C362 C372 1.387(11) . ?
C362 C402 1.411(15) 7_556 ?
C372 C382 1.365(12) . ?
C382 C392 1.406(12) . ?
C401 C411 1.227(17) . ?
C401 C361 1.453(16) 7_556 ?
C411 C421 1.404(17) . ?
C421 C431 1.395(16) . ?
C421 C471 1.399(13) . ?
C431 C441 1.383(16) . ?
C441 C451 1.421(12) . ?
C441 C48 1.491(6) . ?
C451 C461 1.402(15) . ?
C461 C471 1.406(16) . ?
C402 C412 1.221(16) . ?
C402 C362 1.411(15) 7_556 ?
C412 C422 1.446(17) . ?
C422 C472 1.385(13) . ?
C422 C432 1.424(14) . ?
C452 C462 1.388(16) . ?
C462 C472 1.420(17) . ?
O1D C1D 1.179(7) . ?
N1D C1D 1.368(8) . ?
N1D C3D 1.384(11) . ?
N1D C2D 1.385(11) . ?
O2D C41D 1.265(7) . ?
N21D C41D 1.329(9) . ?
N21D C61D 1.450(13) . ?
N21D C51D 1.547(15) . ?
N22D C62D 1.43(2) . ?
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
1 0.849 0.431 0.250 1591.5 78.2
2 0.338 0.058 0.750 1591.5 78.3
