#------------------------------------------------------------------------------
#$Date: 2016-03-11 05:38:27 +0200 (Fri, 11 Mar 2016) $
#$Revision: 178124 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/88/7118860.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_7118860
loop_
_publ_author_name
'Feng, Sisi'
'Jia, Fei'
'Lu, Liping'
'Li, Zhongping'
'Zhang, Shuo'
_publ_section_title
;
 An unusual 32-membered copper(ii) metallomacrocube based on a Cu4O3X
 cubic core: photocatalytic, electrocatalytic, and magnetic properties.
;
_journal_issue                   23
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4294
_journal_page_last               4297
_journal_paper_doi               10.1039/c6cc00399k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C232.5 H275.5 Cl8 Cu32 N67.5 O57'
_chemical_formula_weight         7244.69
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-19 deposited with the CCDC.
2016-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.108(3)
_cell_length_b                   23.108(3)
_cell_length_c                   56.327(11)
_cell_measurement_reflns_used    28664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.11
_cell_measurement_theta_min      1.79
_cell_volume                     26048(7)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor 1997)'
_computing_data_collection       mar555
_computing_data_reduction        'HKL 2000 (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_laue_measured_fraction_full 0.986
_diffrn_reflns_laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            25675
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.791
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(HKL SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10996
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         9668
_refine_ls_number_restraints     213
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1600P)²+0.0214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5135
_reflns_number_total             9668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6cc00399k2.cif
_cod_data_source_block           complex-1
_cod_original_cell_volume        26048(8)
_cod_database_code               7118860
_shelx_shelxl_version_number     2014/7
_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.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.32335(5) 0.09049(5) 0.00771(2) 0.0622(3) Uani 1 1 d . . . . .
Cu2 Cu 0.25920(5) 0.00056(5) 0.05512(2) 0.0637(3) Uani 1 1 d . . . . .
Cu3 Cu 0.29854(5) 0.15637(5) 0.05511(2) 0.0629(3) Uani 1 1 d . . . . .
Cu4 Cu 0.40998(5) 0.11895(5) 0.05347(2) 0.0757(3) Uani 1 1 d . . . . .
Cu5 Cu 0.02702(5) -0.06394(5) 0.11702(2) 0.0753(3) Uani 1 1 d . . . . .
Cu6 Cu 0.0000 0.0000 0.16141(3) 0.1096(8) Uani 1 3 d S T P . .
Cl1 Cl 0.20672(9) 0.05925(9) 0.02819(3) 0.0606(5) Uani 1 1 d . . . . .
Cl2 Cl 0.0000 0.0000 0.08318(5) 0.0704(9) Uani 1 3 d S T P . .
O1 O 0.3337(3) 0.0352(3) 0.03184(9) 0.0720(14) Uani 1 1 d . . . . .
H1A H 0.3554 0.0167 0.0294 0.108 Uiso 1 1 d R U . . .
O2 O 0.3670(2) 0.1592(3) 0.03316(8) 0.0662(13) Uani 1 1 d . . . . .
H2A H 0.3937 0.1962 0.0280 0.099 Uiso 1 1 d R U . . .
O3 O 0.3178(2) 0.0897(2) 0.06980(9) 0.0630(13) Uani 1 1 d . . . . .
H3A H 0.3238 0.0907 0.0841 0.094 Uiso 1 1 d R U . . .
O4 O 0.49871(17) 0.1580(2) 0.03103(8) 0.0451(10) Uani 1 1 d . . . . .
H4A H 0.5395 0.1795 0.0304 0.068 Uiso 1 1 d R U . . .
H4B H 0.4875 0.1329 0.0196 0.068 Uiso 1 1 d R U . . .
O5 O 0.4564(5) 0.2098(4) 0.0800(2) 0.090(4) Uani 0.703(15) 1 d D . P A 1
O5A O 0.4830(7) 0.2180(7) 0.0676(3) 0.033(4) Uani 0.297(15) 1 d . U P A 2
H5A H 0.4754 0.2480 0.0711 0.049 Uiso 0.297(15) 1 d R U P A 2
H5B H 0.5058 0.2156 0.0782 0.049 Uiso 0.297(15) 1 d R U P A 2
O6 O 0.0718(3) 0.0216(3) 0.13509(9) 0.0864(17) Uani 1 1 d . . . . .
H6A H 0.1111 0.0377 0.1398 0.130 Uiso 1 1 d R U . . .
O7 O -0.0791(6) -0.0142(6) 0.1844(2) 0.185(4) Uani 1 1 d . U . . .
H7A H -0.1143 -0.0165 0.1883 0.278 Uiso 1 1 d R U . . .
H7B H -0.0736 -0.0395 0.1932 0.278 Uiso 1 1 d R U . . .
N1 N 0.2971(3) 0.0197(3) -0.01618(12) 0.0662(16) Uani 1 1 d . . . . .
N2 N 0.2356(3) -0.0665(3) -0.04071(12) 0.0684(17) Uani 1 1 d . . . . .
N3 N 0.3321(3) 0.1585(3) -0.01531(10) 0.0621(15) Uani 1 1 d . . . . .
N4 N 0.3055(3) 0.2165(4) -0.04017(12) 0.0719(18) Uani 1 1 d . . . . .
N5 N 0.2011(3) -0.0278(3) 0.08317(11) 0.0681(17) Uani 1 1 d . . . . .
N6 N 0.1129(3) -0.0524(3) 0.10693(11) 0.0730(18) Uani 1 1 d . . . . .
N7 N 0.2429(4) 0.1529(4) 0.08195(11) 0.0745(19) Uani 1 1 d . . . . .
N8 N 0.1562(4) 0.1304(4) 0.10493(12) 0.0785(19) Uani 1 1 d . . . . .
N11 N 0.5340(7) 0.3154(7) 0.0908(3) 0.133(6) Uani 0.703(15) 1 d D U P A 1
C1 C 0.2368(4) -0.0204(4) -0.02612(13) 0.0627(19) Uani 1 1 d . . . . .
H1 H 0.1986 -0.0163 -0.0230 0.075 Uiso 1 1 calc R U . . .
C2 C 0.3375(4) -0.0029(3) -0.02441(12) 0.085(2) Uani 1 1 d G U . . .
C3 C 0.4032(3) 0.0153(4) -0.01909(14) 0.127(4) Uani 1 1 d G U . . .
H3 H 0.4298 0.0543 -0.0102 0.153 Uiso 1 1 d R U . . .
C4 C 0.4312(3) -0.0207(5) -0.02853(19) 0.185(7) Uani 1 1 d G U . . .
H4 H 0.4801 -0.0049 -0.0231 0.222 Uiso 1 1 d R U . . .
C5 C 0.3934(5) -0.0750(5) -0.04330(18) 0.181(7) Uani 1 1 d G U . . .
H5 H 0.4083 -0.1002 -0.0507 0.217 Uiso 1 1 d R U . . .
C6 C 0.3277(4) -0.0933(4) -0.04862(14) 0.130(4) Uani 1 1 d G U . . .
H6 H 0.3001 -0.1326 -0.0579 0.156 Uiso 1 1 d R U . . .
C7 C 0.2998(3) -0.0572(4) -0.03918(13) 0.087(3) Uani 1 1 d G U . . .
C8 C 0.2875(4) 0.1737(4) -0.02253(13) 0.066(2) Uani 1 1 d . . . . .
H8 H 0.2446 0.1549 -0.0154 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3849(5) 0.1933(4) -0.02970(17) 0.080(2) Uani 1 1 d . . . . .
C10 C 0.4463(6) 0.1972(6) -0.0302(2) 0.106(3) Uani 1 1 d . U . . .
H10 H 0.4589 0.1742 -0.0193 0.127 Uiso 1 1 calc R U . . .
C11 C 0.4895(8) 0.2389(7) -0.0486(2) 0.132(4) Uani 1 1 d . U . . .
H11 H 0.5332 0.2447 -0.0496 0.158 Uiso 1 1 calc R U . . .
C12 C 0.4717(6) 0.2705(8) -0.0647(3) 0.143(5) Uani 1 1 d . . . . .
H12 H 0.5018 0.2946 -0.0772 0.172 Uiso 1 1 calc R U . . .
C13 C 0.4128(6) 0.2691(6) -0.0636(2) 0.118(4) Uani 1 1 d . . . . .
H13 H 0.4022 0.2939 -0.0744 0.142 Uiso 1 1 calc R U . . .
C14 C 0.3674(4) 0.2291(5) -0.04565(16) 0.083(3) Uani 1 1 d . . . . .
C15 C 0.1395(4) -0.0406(4) 0.08491(15) 0.075(2) Uani 1 1 d . . . . .
H15 H 0.1145 -0.0415 0.0714 0.090 Uiso 1 1 calc R U . . .
C16 C 0.2186(4) -0.0306(4) 0.10649(14) 0.071(2) Uani 1 1 d . . . . .
C17 C 0.2799(6) -0.0211(6) 0.11522(18) 0.109(4) Uani 1 1 d . . . . .
H17 H 0.3169 -0.0108 0.1052 0.131 Uiso 1 1 calc R U . . .
C18 C 0.2824(7) -0.0280(6) 0.1399(2) 0.126(4) Uani 1 1 d . U . . .
H18 H 0.3222 -0.0219 0.1471 0.151 Uiso 1 1 calc R U . . .
C19 C 0.2243(7) -0.0445(6) 0.1542(2) 0.121(4) Uani 1 1 d . U . . .
H19 H 0.2264 -0.0514 0.1707 0.145 Uiso 1 1 calc R U . . .
C20 C 0.1668(5) -0.0506(6) 0.14529(18) 0.108(4) Uani 1 1 d . . . . .
H20 H 0.1305 -0.0574 0.1552 0.130 Uiso 1 1 calc R U . . .
C21 C 0.1648(5) -0.0461(4) 0.12070(14) 0.078(2) Uani 1 1 d . . . . .
C22 C 0.1765(4) 0.1224(4) 0.08451(14) 0.076(2) Uani 1 1 d D . . . .
H22 H 0.1465 0.0967 0.0722 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2676(4) 0.2010(6) 0.0998(2) 0.084(5) Uani 0.507(11) 1 d DG U P B 1
C24 C 0.3285(5) 0.2591(7) 0.1033(3) 0.136(9) Uani 0.507(11) 1 d G U P B 1
H24 H 0.3653 0.2689 0.0932 0.164 Uiso 0.507(11) 1 calc R U P B 1
C25 C 0.3356(8) 0.3028(6) 0.1215(3) 0.164(11) Uani 0.507(11) 1 d G U P B 1
H25 H 0.3772 0.3425 0.1239 0.196 Uiso 0.507(11) 1 calc R U P B 1
C26 C 0.2817(10) 0.2885(8) 0.1362(3) 0.174(12) Uani 0.507(11) 1 d G U P B 1
H26 H 0.2865 0.3183 0.1486 0.209 Uiso 0.507(11) 1 calc R U P B 1
C27 C 0.2208(8) 0.2304(9) 0.1327(2) 0.131(9) Uani 0.507(11) 1 d G U P B 1
H27 H 0.1840 0.2206 0.1427 0.157 Uiso 0.507(11) 1 calc R U P B 1
C28 C 0.2137(4) 0.1867(6) 0.1145(2) 0.076(5) Uani 0.507(11) 1 d G U P B 1
C23A C 0.2640(4) 0.1639(7) 0.10603(16) 0.070(5) Uani 0.493(11) 1 d DG U P B 2
C24A C 0.3273(4) 0.1980(7) 0.1161(2) 0.096(6) Uani 0.493(11) 1 d G U P B 2
H24A H 0.3656 0.2088 0.1068 0.116 Uiso 0.493(11) 1 calc R U P B 2
C25A C 0.3345(6) 0.2163(8) 0.1399(2) 0.154(11) Uani 0.493(11) 1 d G U P B 2
H25A H 0.3763 0.2386 0.1459 0.185 Uiso 0.493(11) 1 d R U P B 2
C26A C 0.2785(8) 0.2004(8) 0.15362(17) 0.139(9) Uani 0.493(11) 1 d G U P B 2
H26A H 0.2828 0.2085 0.1700 0.167 Uiso 0.493(11) 1 d R U P B 2
C27A C 0.2152(6) 0.1662(7) 0.1435(2) 0.095(6) Uani 0.493(11) 1 d G U P B 2
H27A H 0.1768 0.1554 0.1529 0.115 Uiso 0.493(11) 1 calc R U P B 2
C28A C 0.2079(4) 0.1480(7) 0.1197(2) 0.072(5) Uani 0.493(11) 1 d G U P B 2
C31 C 0.4609(6) 0.1122(7) 0.1140(2) 0.151(5) Uani 1 1 d D . . . .
H31 H 0.4559 0.1501 0.1114 0.181 Uiso 1 1 calc R U . . .
C32 C 0.4789(8) 0.0961(9) 0.1354(3) 0.186(7) Uani 1 1 d D U . . .
H32 H 0.4893 0.1266 0.1482 0.223 Uiso 1 1 calc R U . . .
C33 C 0.4829(9) 0.0405(8) 0.1397(3) 0.174(6) Uani 1 1 d D U . . .
H33 H 0.4893 0.0319 0.1557 0.208 Uiso 1 1 calc R U . . .
C34 C 0.4786(7) -0.0043(8) 0.12291(19) 0.149(5) Uani 1 1 d D U . . .
H34 H 0.4871 -0.0399 0.1257 0.179 Uiso 1 1 calc R U . . .
C36 C 0.5080(7) 0.2640(6) 0.0777(3) 0.119(6) Uani 0.703(15) 1 d D U P A 1
H36 H 0.5327 0.2632 0.0647 0.142 Uiso 0.703(15) 1 d R U P A 1
C37 C 0.5952(7) 0.3767(7) 0.0860(3) 0.095(5) Uani 0.703(15) 1 d D U P A 1
H37A H 0.6283 0.3636 0.0849 0.143 Uiso 0.703(15) 1 d R U P A 1
H37B H 0.6065 0.4084 0.0986 0.143 Uiso 0.703(15) 1 d R U P A 1
H37C H 0.5934 0.3967 0.0713 0.143 Uiso 0.703(15) 1 d R U P A 1
C38 C 0.5058(10) 0.3299(11) 0.1118(3) 0.149(8) Uani 0.703(15) 1 d D U P A 1
H38A H 0.4582 0.3071 0.1101 0.223 Uiso 0.703(15) 1 d R U P A 1
H38B H 0.5220 0.3763 0.1147 0.223 Uiso 0.703(15) 1 d R U P A 1
H38C H 0.5174 0.3112 0.1249 0.223 Uiso 0.703(15) 1 d R U P A 1
N10 N 0.4481(5) -0.0268(4) 0.08008(18) 0.180(5) Uani 1 1 d G U . . .
H10A H 0.4503 -0.0635 0.0782 0.216 Uiso 1 1 calc R U . . .
C29 C 0.4320(5) 0.0061(4) 0.06215(12) 0.146(5) Uani 1 1 d DG U . . .
H29 H 0.4218 -0.0076 0.0461 0.176 Uiso 1 1 calc R U . . .
N9 N 0.4340(3) 0.0631(4) 0.07250(12) 0.095(2) Uani 1 1 d G . . . .
C30 C 0.4512(4) 0.0654(4) 0.09682(12) 0.122(4) Uani 1 1 d DG . . . .
C35 C 0.4599(5) 0.0098(5) 0.10150(13) 0.121(4) Uani 1 1 d DG . . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
O1 Cu1 N1 91.1(2) . .
O1 Cu1 N3 168.5(3) . .
N1 Cu1 N3 94.5(3) . .
O1 Cu1 O2 81.0(2) . .
N1 Cu1 O2 167.4(2) . .
N3 Cu1 O2 91.7(2) . .
O1 Cu1 Cl1 87.70(16) . .
N1 Cu1 Cl1 102.73(19) . .
N3 Cu1 Cl1 100.76(19) . .
O2 Cu1 Cl1 86.89(15) . .
N5 Cu2 N4 95.3(3) . 11
N5 Cu2 O1 167.6(2) . .
N4 Cu2 O1 91.1(3) 11 .
N5 Cu2 O3 90.5(2) . .
N4 Cu2 O3 169.2(3) 11 .
O1 Cu2 O3 81.6(2) . .
N5 Cu2 Cl1 102.5(2) . .
N4 Cu2 Cl1 99.9(2) 11 .
O1 Cu2 Cl1 86.73(15) . .
O3 Cu2 Cl1 87.58(14) . .
N7 Cu3 N2 94.4(3) . 12
N7 Cu3 O2 168.1(2) . .
N2 Cu3 O2 93.0(2) 12 .
N7 Cu3 O3 92.5(3) . .
N2 Cu3 O3 166.7(2) 12 .
O2 Cu3 O3 78.5(2) . .
N7 Cu3 Cl1 100.1(2) . .
N2 Cu3 Cl1 101.23(19) 12 .
O2 Cu3 Cl1 87.65(14) . .
O3 Cu3 Cl1 88.67(14) . .
N9 Cu4 O2 168.2(3) . .
N9 Cu4 O3 97.1(3) . .
O2 Cu4 O3 75.1(2) . .
N9 Cu4 O4 94.1(2) . .
O2 Cu4 O4 93.34(18) . .
O3 Cu4 O4 168.43(17) . .
N9 Cu4 O5A 99.5(4) . .
O2 Cu4 O5A 91.3(4) . .
O3 Cu4 O5A 107.7(4) . .
O4 Cu4 O5A 72.9(4) . .
N9 Cu4 O1 95.1(3) . .
O2 Cu4 O1 74.4(2) . .
O3 Cu4 O1 74.0(2) . .
O4 Cu4 O1 102.41(18) . .
O5A Cu4 O1 164.9(4) . .
N9 Cu4 O5 95.0(3) . .
O2 Cu4 O5 93.4(3) . .
O3 Cu4 O5 86.8(3) . .
O4 Cu4 O5 94.9(3) . .
O1 Cu4 O5 159.3(3) . .
N6 Cu5 N8 94.9(3) . 3
N6 Cu5 O6 165.9(2) . 3
N8 Cu5 O6 92.1(3) 3 3
N6 Cu5 O6 91.4(3) . .
N8 Cu5 O6 169.0(3) 3 .
O6 Cu5 O6 80.0(4) 3 .
N6 Cu5 Cl2 102.7(2) . .
N8 Cu5 Cl2 99.3(2) 3 .
O6 Cu5 Cl2 88.20(18) 3 .
O6 Cu5 Cl2 88.00(17) . .
O6 Cu6 O6 75.3(3) 3 2
O6 Cu6 O6 75.3(3) 3 .
O6 Cu6 O6 75.3(3) 2 .
O6 Cu6 O7 102.5(4) 3 .
O6 Cu6 O7 95.3(4) 2 .
O6 Cu6 O7 170.6(4) . .
O6 Cu6 O7 170.6(4) 3 3
O6 Cu6 O7 102.5(4) 2 3
O6 Cu6 O7 95.3(4) . 3
O7 Cu6 O7 86.7(5) . 3
O6 Cu6 O7 95.3(4) 3 2
O6 Cu6 O7 170.6(4) 2 2
O6 Cu6 O7 102.5(4) . 2
O7 Cu6 O7 86.7(5) . 2
O7 Cu6 O7 86.7(5) 3 2
Cu3 Cl1 Cu1 75.36(6) . .
Cu3 Cl1 Cu2 74.57(5) . .
Cu1 Cl1 Cu2 74.48(6) . .
Cu5 Cl2 Cu5 74.66(8) . 2
Cu5 Cl2 Cu5 74.66(8) . 3
Cu5 Cl2 Cu5 74.66(8) 2 3
Cu1 O1 Cu2 110.9(3) . .
Cu1 O1 Cu4 96.6(2) . .
Cu2 O1 Cu4 98.0(2) . .
Cu1 O1 H1A 122.2 . .
Cu2 O1 H1A 122.3 . .
Cu4 O1 H1A 96.9 . .
Cu3 O2 Cu1 110.1(2) . .
Cu3 O2 Cu4 101.5(2) . .
Cu1 O2 Cu4 102.1(2) . .
Cu3 O2 H2A 115.4 . .
Cu1 O2 H2A 113.0 . .
Cu4 O2 H2A 113.4 . .
Cu3 O3 Cu2 109.2(2) . .
Cu3 O3 Cu4 98.8(2) . .
Cu2 O3 Cu4 101.9(2) . .
Cu3 O3 H3A 119.4 . .
Cu2 O3 H3A 117.2 . .
Cu4 O3 H3A 107.1 . .
Cu4 O4 H4A 146.8 . .
Cu4 O4 H4B 105.4 . .
H4A O4 H4B 104.7 . .
C36 O5 Cu4 128.2(12) . .
Cu4 O5A H5A 126.1 . .
Cu4 O5A H5B 112.2 . .
H5A O5A H5B 107.2 . .
Cu5 O6 Cu5 109.1(3) 2 .
Cu5 O6 Cu6 100.0(3) 2 .
Cu5 O6 Cu6 99.7(3) . .
Cu5 O6 H6A 108.8 2 .
Cu5 O6 H6A 121.1 . .
Cu6 O6 H6A 115.8 . .
Cu6 O7 H7A 157.3 . .
Cu6 O7 H7B 92.9 . .
H7A O7 H7B 107.2 . .
C1 N1 C2 105.4(6) . .
C1 N1 Cu1 129.7(5) . .
C2 N1 Cu1 124.6(5) . .
C1 N2 C7 104.1(6) . .
C1 N2 Cu3 127.1(5) . 11
C7 N2 Cu3 127.5(5) . 11
C8 N3 C9 104.6(7) . .
C8 N3 Cu1 129.8(6) . .
C9 N3 Cu1 125.0(5) . .
C8 N4 C14 103.9(7) . .
C8 N4 Cu2 130.5(6) . 12
C14 N4 Cu2 125.5(6) . 12
C15 N5 C16 103.2(7) . .
C15 N5 Cu2 128.5(6) . .
C16 N5 Cu2 127.8(6) . .
C15 N6 C21 102.3(7) . .
C15 N6 Cu5 128.6(6) . .
C21 N6 Cu5 128.7(6) . .
C22 N7 C23 104.3(7) . .
C22 N7 C23A 101.1(6) . .
C22 N7 Cu3 131.3(5) . .
C23 N7 Cu3 121.7(6) . .
C23A N7 Cu3 124.7(6) . .
C22 N8 C28A 105.4(8) . .
C22 N8 C28 103.2(8) . .
C22 N8 Cu5 128.8(6) . 2
C28A N8 Cu5 121.2(6) . 2
C28 N8 Cu5 126.3(6) . 2
C36 N11 C37 125.7(13) . .
C36 N11 C38 128.9(16) . .
C37 N11 C38 104.9(13) . .
N2 C1 N1 114.0(7) . .
N2 C1 H1 123.0 . .
N1 C1 H1 123.0 . .
N1 C2 C3 131.7(6) . .
N1 C2 C7 108.0(6) . .
C3 C2 C7 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 H3 119.7 . .
C4 C3 H3 120.1 . .
C5 C4 C3 120.0 . .
C5 C4 H4 124.8 . .
C3 C4 H4 115.1 . .
C4 C5 C6 120.0 . .
C4 C5 H5 125.7 . .
C6 C5 H5 114.3 . .
C7 C6 C5 120.0 . .
C7 C6 H6 119.0 . .
C5 C6 H6 120.8 . .
C6 C7 C2 120.0 . .
C6 C7 N2 131.6(5) . .
C2 C7 N2 108.4(5) . .
N3 C8 N4 116.2(7) . .
N3 C8 H8 121.9 . .
N4 C8 H8 121.9 . .
N3 C9 C10 130.6(9) . .
N3 C9 C14 107.1(7) . .
C10 C9 C14 122.3(9) . .
C9 C10 C11 114.4(11) . .
C9 C10 H10 122.8 . .
C11 C10 H10 122.8 . .
C12 C11 C10 123.4(13) . .
C12 C11 H11 118.3 . .
C10 C11 H11 118.3 . .
C13 C12 C11 122.4(12) . .
C13 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
C12 C13 C14 117.2(11) . .
C12 C13 H13 121.4 . .
C14 C13 H13 121.4 . .
N4 C14 C9 108.1(7) . .
N4 C14 C13 131.8(9) . .
C9 C14 C13 120.1(9) . .
N5 C15 N6 116.6(7) . .
N5 C15 H15 121.7 . .
N6 C15 H15 121.7 . .
C21 C16 N5 108.6(7) . .
C21 C16 C17 123.2(8) . .
N5 C16 C17 128.1(9) . .
C18 C17 C16 115.0(11) . .
C18 C17 H17 122.5 . .
C16 C17 H17 122.5 . .
C17 C18 C19 119.9(13) . .
C17 C18 H18 120.1 . .
C19 C18 H18 120.1 . .
C20 C19 C18 123.5(12) . .
C20 C19 H19 118.2 . .
C18 C19 H19 118.2 . .
C19 C20 C21 115.2(11) . .
C19 C20 H20 122.4 . .
C21 C20 H20 122.4 . .
C16 C21 N6 109.2(7) . .
C16 C21 C20 122.9(9) . .
N6 C21 C20 127.9(9) . .
N8 C22 N7 115.1(6) . .
N8 C22 H22 122.5 . .
N7 C22 H22 122.5 . .
C24 C23 C28 120.0 . .
C24 C23 N7 133.3(8) . .
C28 C23 N7 106.2(8) . .
C23 C24 C25 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C23 120.0 . .
C27 C28 N8 131.4(9) . .
C23 C28 N8 108.0(9) . .
C24A C23A C28A 120.0 . .
C24A C23A N7 131.5(7) . .
C28A C23A N7 106.9(7) . .
C23A C24A C25A 120.0 . .
C23A C24A H24A 120.0 . .
C25A C24A H24A 120.0 . .
C26A C25A C24A 120.0 . .
C26A C25A H25A 122.2 . .
C24A C25A H25A 117.8 . .
C25A C26A C27A 120.0 . .
C25A C26A H26A 120.1 . .
C27A C26A H26A 119.6 . .
C26A C27A C28A 120.0 . .
C26A C27A H27A 120.0 . .
C28A C27A H27A 120.0 . .
N8 C28A C27A 130.1(8) . .
N8 C28A C23A 107.9(8) . .
C27A C28A C23A 120.0 . .
C30 C31 C32 110.6(14) . .
C30 C31 H31 124.7 . .
C32 C31 H31 124.7 . .
C33 C32 C31 125.5(19) . .
C33 C32 H32 117.3 . .
C31 C32 H32 117.3 . .
C32 C33 C34 125.6(19) . .
C32 C33 H33 117.2 . .
C34 C33 H33 117.2 . .
C33 C34 C35 109.9(14) . .
C33 C34 H34 125.1 . .
C35 C34 H34 125.1 . .
O5 C36 N11 131.1(17) . .
O5 C36 H36 110.7 . .
N11 C36 H36 117.8 . .
N11 C37 H37A 104.3 . .
N11 C37 H37B 111.6 . .
H37A C37 H37B 109.5 . .
N11 C37 H37C 112.4 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.4 . .
N11 C38 H38A 108.1 . .
N11 C38 H38B 115.2 . .
H38A C38 H38B 109.4 . .
N11 C38 H38C 105.0 . .
H38A C38 H38C 109.4 . .
H38B C38 H38C 109.5 . .
C29 N10 C35 108.0 . .
C29 N10 H10A 126.0 . .
C35 N10 H10A 126.0 . .
N9 C29 N10 108.0 . .
N9 C29 H29 126.0 . .
N10 C29 H29 126.0 . .
C30 N9 C29 108.0 . .
C30 N9 Cu4 132.0(5) . .
C29 N9 Cu4 119.9(5) . .
C31 C30 C35 122.5(9) . .
C31 C30 N9 129.5(9) . .
C35 C30 N9 108.0 . .
C34 C35 C30 125.5(10) . .
C34 C35 N10 126.5(10) . .
C30 C35 N10 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.960(5) .
Cu1 N1 1.965(6) .
Cu1 N3 1.968(6) .
Cu1 O2 1.997(5) .
Cu1 Cl1 2.678(2) .
Cu2 N5 1.962(7) .
Cu2 N4 1.982(7) 11
Cu2 O1 1.986(5) .
Cu2 O3 1.993(5) .
Cu2 Cl1 2.693(2) .
Cu3 N7 1.960(7) .
Cu3 N2 1.966(6) 12
Cu3 O2 1.984(5) .
Cu3 O3 1.986(5) .
Cu3 Cl1 2.660(2) .
Cu4 N9 1.960(6) .
Cu4 O2 2.020(5) .
Cu4 O3 2.098(5) .
Cu4 O4 2.183(4) .
Cu4 O5A 2.203(13) .
Cu4 O1 2.220(6) .
Cu4 O5 2.355(10) .
Cu5 N6 1.951(7) .
Cu5 N8 1.974(8) 3
Cu5 O6 1.983(6) 3
Cu5 O6 1.992(6) .
Cu5 Cl2 2.670(2) .
Cu6 O6 2.091(6) 3
Cu6 O6 2.091(6) 2
Cu6 O6 2.091(6) .
Cu6 O7 2.128(12) .
Cu6 O7 2.128(12) 3
Cu6 O7 2.128(12) 2
Cl2 Cu5 2.670(2) 2
Cl2 Cu5 2.670(2) 3
O1 H1A 0.8170 .
O2 H2A 0.8180 .
O3 H3A 0.8156 .
O4 H4A 0.8182 .
O4 H4B 0.8178 .
O5 C36 1.229(9) .
O5A H5A 0.8197 .
O5A H5B 0.8198 .
O6 Cu5 1.982(6) 2
O6 H6A 0.8335 .
O7 H7A 0.8201 .
O7 H7B 0.8201 .
N1 C1 1.350(10) .
N1 C2 1.360(8) .
N2 C1 1.333(9) .
N2 C7 1.392(8) .
N2 Cu3 1.966(6) 11
N3 C8 1.308(9) .
N3 C9 1.346(11) .
N4 C8 1.313(9) .
N4 C14 1.345(10) .
N4 Cu2 1.982(7) 12
N5 C15 1.306(10) .
N5 C16 1.386(9) .
N6 C15 1.350(10) .
N6 C21 1.373(10) .
N7 C22 1.339(10) .
N7 C23 1.392(10) .
N7 C23A 1.421(10) .
N8 C22 1.289(10) .
N8 C28A 1.342(11) .
N8 C28 1.421(12) .
N8 Cu5 1.974(8) 2
N11 C36 1.266(9) .
N11 C37 1.443(9) .
N11 C38 1.467(9) .
C1 H1 0.9500 .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9428 .
C4 C5 1.3900 .
C4 H4 1.0444 .
C5 C6 1.3900 .
C5 H5 0.9122 .
C6 C7 1.3900 .
C6 H6 0.9618 .
C8 H8 0.9500 .
C9 C10 1.376(14) .
C9 C14 1.411(12) .
C10 C11 1.426(16) .
C10 H10 0.9500 .
C11 C12 1.349(17) .
C11 H11 0.9500 .
C12 C13 1.346(15) .
C12 H12 0.9500 .
C13 C14 1.416(13) .
C13 H13 0.9500 .
C15 H15 0.9500 .
C16 C21 1.368(12) .
C16 C17 1.410(14) .
C17 C18 1.401(15) .
C17 H17 0.9500 .
C18 C19 1.445(17) .
C18 H18 0.9500 .
C19 C20 1.360(15) .
C19 H19 0.9500 .
C20 C21 1.391(12) .
C20 H20 0.9500 .
C22 H22 0.9500 .
C23 C24 1.3900 .
C23 C28 1.3900 .
C24 C25 1.3900 .
C24 H24 0.9500 .
C25 C26 1.3900 .
C25 H25 0.9500 .
C26 C27 1.3900 .
C26 H26 0.9500 .
C27 C28 1.3900 .
C27 H27 0.9500 .
C23A C24A 1.3900 .
C23A C28A 1.3900 .
C24A C25A 1.3900 .
C24A H24A 0.9500 .
C25A C26A 1.3900 .
C25A H25A 0.9009 .
C26A C27A 1.3900 .
C26A H26A 0.9379 .
C27A C28A 1.3900 .
C27A H27A 0.9500 .
C31 C30 1.383(9) .
C31 C32 1.387(9) .
C31 H31 0.9500 .
C32 C33 1.354(9) .
C32 H32 0.9500 .
C33 C34 1.367(9) .
C33 H33 0.9500 .
C34 C35 1.373(9) .
C34 H34 0.9500 .
C36 H36 0.9342 .
C37 H37A 0.9575 .
C37 H37B 0.9572 .
C37 H37C 0.9571 .
C38 H38A 0.9577 .
C38 H38B 0.9574 .
C38 H38C 0.9572 .
N10 C29 1.4200 .
N10 C35 1.4200 .
N10 H10A 0.8800 .
C29 N9 1.4200 .
C29 H29 0.9500 .
N9 C30 1.4200 .
C30 C35 1.4200 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
C7 N2 C1 N1 3.0(9) .
Cu3 N2 C1 N1 170.5(5) 11
C2 N1 C1 N2 -1.6(9) .
Cu1 N1 C1 N2 -175.8(5) .
C1 N1 C2 C3 -174.8(6) .
Cu1 N1 C2 C3 -0.3(10) .
C1 N1 C2 C7 -0.4(7) .
Cu1 N1 C2 C7 174.0(4) .
N1 C2 C3 C4 173.8(9) .
C7 C2 C3 C4 0.0 .
C2 C3 C4 C5 0.0 .
C3 C4 C5 C6 0.0 .
C4 C5 C6 C7 0.0 .
C5 C6 C7 C2 0.0 .
C5 C6 C7 N2 -176.6(9) .
N1 C2 C7 C6 -175.1(7) .
C3 C2 C7 C6 0.0 .
N1 C2 C7 N2 2.2(6) .
C3 C2 C7 N2 177.4(7) .
C1 N2 C7 C6 173.8(6) .
Cu3 N2 C7 C6 6.4(10) 11
C1 N2 C7 C2 -3.1(7) .
Cu3 N2 C7 C2 -170.6(5) 11
C9 N3 C8 N4 -1.2(10) .
Cu1 N3 C8 N4 -172.5(5) .
C14 N4 C8 N3 2.1(10) .
Cu2 N4 C8 N3 -174.6(5) 12
C8 N3 C9 C10 179.3(10) .
Cu1 N3 C9 C10 -8.8(14) .
C8 N3 C9 C14 -0.2(9) .
Cu1 N3 C9 C14 171.6(6) .
N3 C9 C10 C11 178.8(10) .
C14 C9 C10 C11 -1.7(15) .
C9 C10 C11 C12 -1.8(19) .
C10 C11 C12 C13 5(2) .
C11 C12 C13 C14 -4(2) .
C8 N4 C14 C9 -2.0(10) .
Cu2 N4 C14 C9 174.8(6) 12
C8 N4 C14 C13 177.4(12) .
Cu2 N4 C14 C13 -5.7(16) 12
N3 C9 C14 N4 1.5(10) .
C10 C9 C14 N4 -178.1(9) .
N3 C9 C14 C13 -178.0(9) .
C10 C9 C14 C13 2.4(16) .
C12 C13 C14 N4 -178.8(13) .
C12 C13 C14 C9 0.5(18) .
C16 N5 C15 N6 -0.6(10) .
Cu2 N5 C15 N6 -173.2(5) .
C21 N6 C15 N5 0.1(10) .
Cu5 N6 C15 N5 173.0(6) .
C15 N5 C16 C21 0.9(9) .
Cu2 N5 C16 C21 173.5(6) .
C15 N5 C16 C17 179.6(10) .
Cu2 N5 C16 C17 -7.8(14) .
C21 C16 C17 C18 -0.7(16) .
N5 C16 C17 C18 -179.2(10) .
C16 C17 C18 C19 0.7(17) .
C17 C18 C19 C20 -4(2) .
C18 C19 C20 C21 5.8(19) .
N5 C16 C21 N6 -0.9(10) .
C17 C16 C21 N6 -179.6(9) .
N5 C16 C21 C20 -177.8(9) .
C17 C16 C21 C20 3.4(15) .
C15 N6 C21 C16 0.5(9) .
Cu5 N6 C21 C16 -172.4(6) .
C15 N6 C21 C20 177.3(10) .
Cu5 N6 C21 C20 4.4(14) .
C19 C20 C21 C16 -5.7(16) .
C19 C20 C21 N6 177.9(10) .
C28A N8 C22 N7 -20.6(11) .
C28 N8 C22 N7 17.9(11) .
Cu5 N8 C22 N7 -176.3(6) 2
C23 N7 C22 N8 -19.0(11) .
C23A N7 C22 N8 18.8(11) .
Cu3 N7 C22 N8 179.7(6) .
C22 N7 C23 C24 -160.7(11) .
Cu3 N7 C23 C24 2.8(16) .
C22 N7 C23 C28 11.1(10) .
Cu3 N7 C23 C28 174.6(6) .
C28 C23 C24 C25 0.0 .
N7 C23 C24 C25 170.9(16) .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C23 0.0 .
C26 C27 C28 N8 -169.6(15) .
C24 C23 C28 C27 0.0 .
N7 C23 C28 C27 -173.1(12) .
C24 C23 C28 N8 171.8(12) .
N7 C23 C28 N8 -1.3(10) .
C22 N8 C28 C27 161.2(11) .
Cu5 N8 C28 C27 -5.2(16) 2
C22 N8 C28 C23 -9.3(10) .
Cu5 N8 C28 C23 -175.7(7) 2
C22 N7 C23A C24A -174.4(10) .
Cu3 N7 C23A C24A 23.0(15) .
C22 N7 C23A C28A -9.3(9) .
Cu3 N7 C23A C28A -171.9(6) .
C28A C23A C24A C25A 0.0 .
N7 C23A C24A C25A 163.5(14) .
C23A C24A C25A C26A 0.0 .
C24A C25A C26A C27A 0.0 .
C25A C26A C27A C28A 0.0 .
C22 N8 C28A C27A 176.1(10) .
Cu5 N8 C28A C27A -26.0(15) 2
C22 N8 C28A C23A 12.7(10) .
Cu5 N8 C28A C23A 170.6(6) 2
C26A C27A C28A N8 -161.7(15) .
C26A C27A C28A C23A 0.0 .
C24A C23A C28A N8 165.4(12) .
N7 C23A C28A N8 -1.7(9) .
C24A C23A C28A C27A 0.0 .
N7 C23A C28A C27A -167.1(11) .
C30 C31 C32 C33 -3.6(16) .
C31 C32 C33 C34 9(3) .
C32 C33 C34 C35 -9(2) .
Cu4 O5 C36 N11 176.8(15) .
C37 N11 C36 O5 -179.4(16) .
C38 N11 C36 O5 -9(4) .
C35 N10 C29 N9 0.0 .
N10 C29 N9 C30 0.0 .
N10 C29 N9 Cu4 -176.9(6) .
C32 C31 C30 C35 -0.6(11) .
C32 C31 C30 N9 -178.5(10) .
C29 N9 C30 C31 178.2(11) .
Cu4 N9 C30 C31 -5.5(12) .
C29 N9 C30 C35 0.0 .
Cu4 N9 C30 C35 176.4(7) .
C33 C34 C35 C30 4.4(17) .
C33 C34 C35 N10 -177.8(11) .
C31 C30 C35 C34 -0.1(13) .
N9 C30 C35 C34 178.2(12) .
C31 C30 C35 N10 -178.3(10) .
N9 C30 C35 N10 0.0 .
C29 N10 C35 C34 -178.2(12) .
C29 N10 C35 C30 0.0 .
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 227 53 ' '
2 0.333 0.667 0.167 2314 760 ' '
3 0.000 0.000 0.500 2324 760 ' '
4 -0.333 0.333 0.833 2315 760 ' '
5 0.333 0.667 0.667 226 53 ' '
6 0.667 0.333 0.333 226 52 ' '
