#------------------------------------------------------------------------------
#$Date: 2017-07-27 04:21:41 +0300 (Thu, 27 Jul 2017) $
#$Revision: 199355 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/05/7120501.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_7120501
loop_
_publ_author_name
'Bae, Jaeyeon'
'Baek, Kangkyun'
'Yuan, Daqiang'
'Kim, Wooram'
'Kim, Kimoon'
'Zhou, Hong-Cai'
'Park, Jinhee'
_publ_section_title
;
 Reversible Photoreduction of Cu(II)-Coumarin Metal-Organic Polyhedra
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC04799A
_journal_year                    2017
_chemical_formula_sum            'C496 H376 Cu24 N8 O224'
_chemical_formula_weight         11556.99
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-02-16 deposited with the CCDC.
2017-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.309(3)
_cell_length_b                   35.309(3)
_cell_length_c                   43.609(4)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.6225
_cell_measurement_theta_min      2.1955
_cell_volume                     54368(8)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  APEX-II
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            264858
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.631
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_description       prism
_exptl_crystal_F_000             11792
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         24245
_refine_ls_number_restraints     408
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0674
_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)+(0.0971P)²+222.8594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2527
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13598
_reflns_number_total             24245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc04799a2.cif
_cod_data_source_block           Coumarin-MOP-1
_cod_original_cell_volume        54368(10)
_cod_database_code               7120501
_shelx_shelxl_version_number     2016/6
_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   0.905
_shelx_estimated_absorpt_t_max   0.919
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+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_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 0.48743(2) 0.71341(2) 0.33262(2) 0.04656(19) Uani 1 1 d . . . . .
O1 O 0.44636(11) 0.73522(11) 0.35767(8) 0.0583(10) Uani 1 1 d . . . . .
N1 N 0.3400(2) 0.7046(2) 0.31288(18) 0.113(2) Uiso 1 1 d D U . . .
C1 C 0.43471(14) 0.71990(16) 0.38220(12) 0.0476(13) Uani 1 1 d . . . . .
Cu2 Cu 0.49020(2) 0.66384(2) 0.37808(2) 0.04645(19) Uani 1 1 d . . . . .
O2 O 0.44876(10) 0.69292(11) 0.39619(8) 0.0554(10) Uani 1 1 d . . . . .
C2 C 0.32843(16) 0.71379(16) 0.45818(11) 0.0504(14) Uani 1 1 d . . . . .
Cu3 Cu 0.32409(3) 0.65318(3) 0.500000 0.0500(3) Uani 1 2 d S T P . .
O3 O 0.29839(11) 0.72814(11) 0.46771(8) 0.0569(10) Uani 1 1 d . . . . .
C3 C 0.39938(16) 0.73776(16) 0.39595(12) 0.0540(14) Uani 1 1 d . . . . .
Cu4 Cu 0.26844(3) 0.70267(3) 0.500000 0.0500(3) Uani 1 2 d S T P . .
O4 O 0.34577(11) 0.68551(11) 0.46840(8) 0.0599(10) Uani 1 1 d . . . . .
C4 C 0.38204(16) 0.72075(16) 0.42088(11) 0.0525(14) Uani 1 1 d . . . . .
H4 H 0.393663 0.699556 0.430450 0.063 Uiso 1 1 calc R U . . .
O5 O 0.52442(11) 0.74328(11) 0.35581(8) 0.0570(10) Uani 1 1 d . . . . .
C5 C 0.34811(16) 0.73425(16) 0.43193(11) 0.0517(14) Uani 1 1 d . . . . .
O6 O 0.52687(10) 0.70047(11) 0.39394(8) 0.0564(10) Uani 1 1 d . . . . .
C6 C 0.33105(17) 0.76587(17) 0.41810(12) 0.0597(15) Uani 1 1 d . . . . .
H6 H 0.307736 0.775508 0.425681 0.072 Uiso 1 1 calc R U . . .
O7 O 0.62794(11) 0.70579(12) 0.46832(8) 0.0623(11) Uani 1 1 d . . . . .
C7 C 0.34867(17) 0.78278(18) 0.39328(13) 0.0621(16) Uani 1 1 d D U . . .
O8 O 0.66975(11) 0.75308(11) 0.46805(7) 0.0563(10) Uani 1 1 d . . . . .
C8 C 0.38252(17) 0.76897(17) 0.38238(13) 0.0594(15) Uani 1 1 d . . . . .
H8 H 0.394420 0.780927 0.365410 0.071 Uiso 1 1 calc R U . . .
O9 O 0.52911(10) 0.68427(11) 0.31462(8) 0.0543(9) Uani 1 1 d . . . . .
C9 C 0.29522(19) 0.8227(2) 0.38317(15) 0.083(2) Uani 1 1 d D U . . .
H9A H 0.291602 0.831495 0.404530 0.100 Uiso 1 1 calc R U . . .
H9B H 0.279056 0.800213 0.379734 0.100 Uiso 1 1 calc R U . . .
O10 O 0.53017(10) 0.64132(11) 0.35277(8) 0.0570(10) Uani 1 1 d . . . . .
C10 C 0.2849(2) 0.8541(2) 0.36065(15) 0.087(2) Uani 1 1 d D U . . .
H10A H 0.259850 0.864944 0.365800 0.104 Uiso 1 1 calc R U . . .
H10B H 0.304022 0.874579 0.361332 0.104 Uiso 1 1 calc R U . . .
O11 O 0.63368(11) 0.54720(10) 0.35540(8) 0.0560(10) Uani 1 1 d . . . . .
C11 C 0.2725(2) 0.8660(2) 0.25260(16) 0.0741(19) Uani 1 1 d . . . . .
O12 O 0.67510(11) 0.54750(11) 0.31645(9) 0.0591(10) Uani 1 1 d . . . . .
C12 C 0.2784(2) 0.8439(2) 0.27815(16) 0.081(2) Uani 1 1 d . . . . .
H12 H 0.283428 0.817621 0.276164 0.097 Uiso 1 1 calc R U . . .
O13 O 0.33404(13) 0.81363(13) 0.37781(10) 0.0809(14) Uani 1 1 d D U . . .
C13 C 0.2768(2) 0.8607(2) 0.30678(15) 0.081(2) Uani 1 1 d D U . . .
O14 O 0.28403(14) 0.83709(13) 0.33092(10) 0.0856(14) Uani 1 1 d D U . . .
C14 C 0.2691(2) 0.8993(2) 0.31010(17) 0.088(2) Uani 1 1 d . . . . .
H14 H 0.267889 0.910660 0.329822 0.106 Uiso 1 1 calc R U . . .
O15 O 0.27445(14) 0.84817(13) 0.22455(11) 0.0815(13) Uani 1 1 d . . . . .
C15 C 0.2631(2) 0.9208(2) 0.28350(17) 0.093(2) Uani 1 1 d . . . . .
H15 H 0.258166 0.947167 0.285345 0.112 Uiso 1 1 calc R U . . .
O16 O 0.27247(19) 0.84892(16) 0.17396(12) 0.1061(19) Uani 1 1 d . . . . .
C16 C 0.2642(2) 0.9046(2) 0.25463(16) 0.080(2) Uani 1 1 d . . . . .
O17 O 0.62455(15) 0.83992(14) 0.38711(11) 0.0904(15) Uani 1 1 d D U . . .
C17 C 0.2569(2) 0.9248(2) 0.22674(17) 0.085(2) Uani 1 1 d . . . . .
H17 H 0.250717 0.950979 0.227340 0.102 Uiso 1 1 calc R U . . .
O18 O 0.6482(3) 0.8768(3) 0.3323(2) 0.217(4) Uani 1 1 d D U . . .
C18 C 0.2588(2) 0.9066(2) 0.19990(17) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.253205 0.920401 0.181746 0.106 Uiso 1 1 calc R U . . .
O19 O 0.5963(3) 0.8692(3) 0.2298(3) 0.188(4) Uani 1 1 d D U . . .
C19 C 0.2690(2) 0.8671(2) 0.19705(19) 0.086(2) Uani 1 1 d . . . . .
O20 O 0.5726(4) 0.8677(4) 0.1841(4) 0.287(7) Uani 1 1 d . U . . .
C20 C 0.53797(14) 0.7290(2) 0.38075(11) 0.0552(15) Uani 1 1 d . . . . .
O21 O 0.62464(12) 0.63202(13) 0.23876(9) 0.0761(13) Uani 1 1 d D U . . .
C21 C 0.64157(17) 0.73587(17) 0.45821(11) 0.0559(15) Uani 1 1 d . . . . .
O22 O 0.67046(14) 0.67771(16) 0.20326(9) 0.0899(15) Uani 1 1 d D U . . .
C22 C 0.61945(16) 0.75424(16) 0.43251(11) 0.0521(14) Uani 1 1 d . . . . .
O23 O 0.70156(12) 0.70519(13) 0.09965(8) 0.0733(12) Uani 1 1 d . . . . .
C23 C 0.58853(16) 0.73559(17) 0.41971(11) 0.0526(14) Uani 1 1 d . . . . .
H23 H 0.580583 0.711888 0.427753 0.063 Uiso 1 1 calc R U . . .
O24 O 0.71278(14) 0.72049(17) 0.05186(10) 0.0981(17) Uani 1 1 d . . . . .
C24 C 0.56921(16) 0.75177(17) 0.39503(11) 0.0541(14) Uani 1 1 d . . . . .
O25 O 0.47360(19) 0.75100(14) 0.29575(10) 0.1092(19) Uani 1 1 d . U . . .
C25 C 0.58033(18) 0.78688(18) 0.38377(12) 0.0619(16) Uani 1 1 d . . . . .
H25 H 0.566988 0.798081 0.367169 0.074 Uiso 1 1 calc R U . . .
O26 O 0.49920(17) 0.62428(15) 0.41483(10) 0.1018(17) Uani 1 1 d . . . . .
C26 C 0.61098(18) 0.80558(18) 0.39684(13) 0.0655(16) Uani 1 1 d D U . . .
O27 O 0.3694(2) 0.6127(2) 0.500000 0.109(3) Uani 1 2 d S T P . .
C27 C 0.63041(17) 0.78955(18) 0.42119(12) 0.0606(16) Uani 1 1 d . . . . .
H27 H 0.651181 0.802567 0.430168 0.073 Uiso 1 1 calc R U . . .
O28 O 0.22407(16) 0.74356(16) 0.500000 0.0621(15) Uani 1 2 d S T P . .
C28 C 0.6022(3) 0.8606(3) 0.3652(3) 0.142(4) Uani 1 1 d D U . . .
H28A H 0.578874 0.870051 0.375148 0.171 Uiso 1 1 calc R U . . .
H28B H 0.594800 0.843627 0.348164 0.171 Uiso 1 1 calc R U . . .
O29 O 0.3884(2) 0.7343(2) 0.28733(19) 0.159(3) Uiso 1 1 d . U . . .
C29 C 0.6242(5) 0.8927(4) 0.3531(4) 0.241(7) Uani 1 1 d D U . . .
H29A H 0.607351 0.911443 0.343049 0.290 Uiso 1 1 calc R U . . .
H29B H 0.638463 0.905512 0.369642 0.290 Uiso 1 1 calc R U . . .
C30 C 0.6273(3) 0.8716(3) 0.2488(3) 0.141(3) Uani 1 1 d D U . . .
C31 C 0.6180(4) 0.8700(4) 0.2792(3) 0.166(4) Uani 1 1 d D U . . .
H31 H 0.592812 0.865770 0.285903 0.199 Uiso 1 1 calc R U . . .
C32 C 0.6487(4) 0.8752(4) 0.3002(3) 0.171(4) Uani 1 1 d D U . . .
C33 C 0.6861(4) 0.8769(3) 0.2898(3) 0.149(4) Uani 1 1 d D U . . .
H33 H 0.706459 0.877725 0.304075 0.179 Uiso 1 1 calc R U . . .
C34 C 0.6931(4) 0.8773(4) 0.2593(3) 0.151(4) Uani 1 1 d D U . . .
H34 H 0.718432 0.878479 0.252033 0.181 Uiso 1 1 calc R U . . .
C35 C 0.6630(3) 0.8759(3) 0.2382(3) 0.134(3) Uani 1 1 d D U . . .
C36 C 0.6693(4) 0.8763(3) 0.2066(3) 0.148(4) Uani 1 1 d D U . . .
H36 H 0.694494 0.876962 0.198881 0.178 Uiso 1 1 calc R U . . .
C37 C 0.6403(5) 0.8757(4) 0.1874(3) 0.176(5) Uani 1 1 d D U . . .
H37 H 0.644490 0.879247 0.166073 0.211 Uiso 1 1 calc R U . . .
C38 C 0.6041(5) 0.8702(5) 0.1980(4) 0.193(5) Uani 1 1 d D U . . .
C39 C 0.54164(13) 0.65578(16) 0.32820(11) 0.0467(13) Uani 1 1 d . . . . .
C40 C 0.64607(17) 0.55874(14) 0.32987(12) 0.0514(14) Uani 1 1 d . . . . .
C41 C 0.57282(15) 0.63411(15) 0.31200(11) 0.0468(12) Uani 1 1 d . . . . .
C42 C 0.59188(15) 0.60500(15) 0.32723(11) 0.0479(13) Uani 1 1 d . . . . .
H42 H 0.584203 0.597436 0.347193 0.058 Uiso 1 1 calc R U . . .
C43 C 0.62242(15) 0.58707(15) 0.31277(12) 0.0482(13) Uani 1 1 d . . . . .
C44 C 0.63233(17) 0.59719(17) 0.28329(13) 0.0603(15) Uani 1 1 d . . . . .
H44 H 0.652664 0.584598 0.273317 0.072 Uiso 1 1 calc R U . . .
C45 C 0.61286(17) 0.62555(18) 0.26818(12) 0.0609(16) Uani 1 1 d D U . . .
C46 C 0.58361(16) 0.64432(16) 0.28224(12) 0.0562(15) Uani 1 1 d . . . . .
H46 H 0.570754 0.664154 0.271833 0.067 Uiso 1 1 calc R U . . .
C47 C 0.6105(2) 0.6655(2) 0.22415(14) 0.082(2) Uani 1 1 d D U . . .
H47A H 0.614309 0.687849 0.237537 0.098 Uiso 1 1 calc R U . . .
H47B H 0.583032 0.662910 0.219942 0.098 Uiso 1 1 calc R U . . .
C48 C 0.63211(19) 0.6703(2) 0.19454(14) 0.084(2) Uani 1 1 d D U . . .
H48A H 0.630567 0.646900 0.182037 0.101 Uiso 1 1 calc R U . . .
H48B H 0.621724 0.691605 0.182469 0.101 Uiso 1 1 calc R U . . .
C49 C 0.71312(19) 0.70047(19) 0.12970(13) 0.0656(17) Uani 1 1 d . . . . .
C50 C 0.68452(19) 0.69087(19) 0.15007(13) 0.0695(18) Uani 1 1 d . . . . .
H50 H 0.659097 0.687268 0.143562 0.083 Uiso 1 1 calc R U . . .
C51 C 0.6953(2) 0.6868(2) 0.18067(14) 0.0766(19) Uani 1 1 d D U . . .
C52 C 0.7327(2) 0.6911(2) 0.18981(15) 0.092(2) Uani 1 1 d . . . . .
H52 H 0.739693 0.686893 0.210581 0.111 Uiso 1 1 calc R U . . .
C53 C 0.7594(2) 0.7013(2) 0.16889(15) 0.088(2) Uani 1 1 d . . . . .
H53 H 0.784765 0.705374 0.175388 0.106 Uiso 1 1 calc R U . . .
C54 C 0.7501(2) 0.7059(2) 0.13803(14) 0.0730(19) Uani 1 1 d . . . . .
C55 C 0.7773(2) 0.7166(2) 0.11470(15) 0.085(2) Uani 1 1 d . . . . .
H55 H 0.803225 0.720081 0.119866 0.101 Uiso 1 1 calc R U . . .
C56 C 0.7654(2) 0.7217(2) 0.08561(15) 0.079(2) Uani 1 1 d . . . . .
H56 H 0.783261 0.728832 0.070346 0.094 Uiso 1 1 calc R U . . .
C57 C 0.7267(2) 0.7166(2) 0.07721(14) 0.078(2) Uani 1 1 d . . . . .
C58 C 0.3720(3) 0.7212(3) 0.3104(2) 0.110(3) Uiso 1 1 d D U . . .
H58 H 0.385462 0.724010 0.329059 0.133 Uiso 1 1 calc R U . . .
C59 C 0.3190(3) 0.6953(3) 0.2827(2) 0.136(4) Uiso 1 1 d D U . . .
H59A H 0.337248 0.693179 0.265556 0.163 Uiso 1 1 calc R U . . .
H59B H 0.305118 0.671100 0.284614 0.163 Uiso 1 1 calc R U . . .
C60 C 0.2912(3) 0.7281(3) 0.2769(2) 0.121(3) Uiso 1 1 d D U . . .
H60A H 0.304333 0.748612 0.266073 0.182 Uiso 1 1 calc R U . . .
H60B H 0.281547 0.737548 0.296505 0.182 Uiso 1 1 calc R U . . .
H60C H 0.270043 0.719052 0.264323 0.182 Uiso 1 1 calc R U . . .
C61A C 0.3315(4) 0.6757(4) 0.3355(3) 0.096(5) Uiso 0.551(18) 1 d D U P A 1
H61A H 0.355494 0.668602 0.345800 0.116 Uiso 0.551(18) 1 calc R U P A 1
H61B H 0.322283 0.652909 0.324531 0.116 Uiso 0.551(18) 1 calc R U P A 1
C62A C 0.3022(5) 0.6859(6) 0.3606(4) 0.138(8) Uiso 0.551(18) 1 d D U P A 1
H62A H 0.277957 0.692140 0.350880 0.207 Uiso 0.551(18) 1 calc R U P A 1
H62B H 0.311307 0.707739 0.372282 0.207 Uiso 0.551(18) 1 calc R U P A 1
H62C H 0.298825 0.664243 0.374354 0.207 Uiso 0.551(18) 1 calc R U P A 1
C61B C 0.3195(7) 0.7042(6) 0.3405(4) 0.133(9) Uiso 0.449(18) 1 d D U P A 2
H61C H 0.292472 0.709771 0.336669 0.159 Uiso 0.449(18) 1 calc R U P A 2
H61D H 0.329669 0.723541 0.354790 0.159 Uiso 0.449(18) 1 calc R U P A 2
C62B C 0.3242(8) 0.6639(6) 0.3543(6) 0.138(10) Uiso 0.449(18) 1 d D U P A 2
H62D H 0.315106 0.645025 0.339582 0.207 Uiso 0.449(18) 1 calc R U P A 2
H62E H 0.309468 0.661988 0.373304 0.207 Uiso 0.449(18) 1 calc R U P A 2
H62F H 0.351011 0.659220 0.358803 0.207 Uiso 0.449(18) 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'
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
O5 Cu1 O9 89.35(16) . .
O5 Cu1 O12 167.31(15) . 2_655
O9 Cu1 O12 88.05(17) . 2_655
O5 Cu1 O1 89.67(16) . .
O9 Cu1 O1 168.26(15) . .
O12 Cu1 O1 90.35(17) 2_655 .
O5 Cu1 O25 101.9(2) . .
O9 Cu1 O25 101.29(18) . .
O12 Cu1 O25 90.8(2) 2_655 .
O1 Cu1 O25 90.36(19) . .
O5 Cu1 Cu2 86.83(11) . .
O9 Cu1 Cu2 85.70(10) . .
O12 Cu1 Cu2 80.60(11) 2_655 .
O1 Cu1 Cu2 82.56(11) . .
O25 Cu1 Cu2 168.78(18) . .
C1 O1 Cu1 122.7(4) . .
C58 N1 C61B 122.1(13) . .
C58 N1 C61A 124.3(10) . .
C58 N1 C59 116.6(9) . .
C61B N1 C59 118.9(13) . .
C61A N1 C59 109.4(9) . .
O2 C1 O1 128.0(5) . .
O2 C1 C3 117.0(4) . .
O1 C1 C3 115.0(5) . .
O2 Cu2 O6 90.31(17) . .
O2 Cu2 O10 168.45(15) . .
O6 Cu2 O10 89.47(17) . .
O2 Cu2 O11 89.13(16) . 2_655
O6 Cu2 O11 169.00(15) . 2_655
O10 Cu2 O11 88.88(16) . 2_655
O2 Cu2 O26 98.68(19) . .
O6 Cu2 O26 93.92(19) . .
O10 Cu2 O26 92.85(18) . .
O11 Cu2 O26 97.03(19) 2_655 .
O2 Cu2 Cu1 85.84(11) . .
O6 Cu2 Cu1 81.49(11) . .
O10 Cu2 Cu1 82.71(10) . .
O11 Cu2 Cu1 87.51(11) 2_655 .
O26 Cu2 Cu1 173.61(16) . .
C1 O2 Cu2 120.4(3) . .
O3 C2 O4 128.4(5) . .
O3 C2 C5 116.5(5) . .
O4 C2 C5 115.0(5) . .
O4 Cu3 O4 90.2(2) 11_556 .
O4 Cu3 O7 168.72(17) 11_556 2_655
O4 Cu3 O7 88.81(17) . 2_655
O4 Cu3 O7 88.81(17) 11_556 12_656
O4 Cu3 O7 168.72(17) . 12_656
O7 Cu3 O7 90.0(2) 2_655 12_656
O4 Cu3 O27 95.58(19) 11_556 .
O4 Cu3 O27 95.58(19) . .
O7 Cu3 O27 95.70(19) 2_655 .
O7 Cu3 O27 95.70(19) 12_656 .
O4 Cu3 Cu4 84.49(12) 11_556 .
O4 Cu3 Cu4 84.50(12) . .
O7 Cu3 Cu4 84.23(12) 2_655 .
O7 Cu3 Cu4 84.23(12) 12_656 .
O27 Cu3 Cu4 179.9(2) . .
C2 O3 Cu4 120.5(3) . .
C4 C3 C8 119.4(5) . .
C4 C3 C1 119.5(5) . .
C8 C3 C1 120.9(5) . .
O8 Cu4 O8 90.2(2) 2_655 12_656
O8 Cu4 O3 168.44(16) 2_655 11_556
O8 Cu4 O3 88.32(16) 12_656 11_556
O8 Cu4 O3 88.32(16) 2_655 .
O8 Cu4 O3 168.44(16) 12_656 .
O3 Cu4 O3 90.8(2) 11_556 .
O8 Cu4 O28 96.68(16) 2_655 .
O8 Cu4 O28 96.68(16) 12_656 .
O3 Cu4 O28 94.88(16) 11_556 .
O3 Cu4 O28 94.88(16) . .
O8 Cu4 Cu3 84.03(11) 2_655 .
O8 Cu4 Cu3 84.03(11) 12_656 .
O3 Cu4 Cu3 84.41(11) 11_556 .
O3 Cu4 Cu3 84.41(11) . .
O28 Cu4 Cu3 178.99(18) . .
C2 O4 Cu3 121.8(4) . .
C5 C4 C3 120.6(5) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C20 O5 Cu1 118.1(4) . .
C4 C5 C6 119.9(5) . .
C4 C5 C2 119.8(5) . .
C6 C5 C2 120.3(5) . .
C20 O6 Cu2 126.1(3) . .
C7 C6 C5 119.1(5) . .
C7 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C21 O7 Cu3 122.3(4) . 10_566
C8 C7 O13 115.8(5) . .
C8 C7 C6 120.5(5) . .
O13 C7 C6 123.6(5) . .
C21 O8 Cu4 121.9(4) . 10_566
C7 C8 C3 120.5(5) . .
C7 C8 H8 119.7 . .
C3 C8 H8 119.7 . .
C39 O9 Cu1 119.9(3) . .
O13 C9 C10 106.7(5) . .
O13 C9 H9A 110.4 . .
C10 C9 H9A 110.4 . .
O13 C9 H9B 110.4 . .
C10 C9 H9B 110.4 . .
H9A C9 H9B 108.6 . .
C39 O10 Cu2 123.3(4) . .
O14 C10 C9 106.5(6) . .
O14 C10 H10A 110.4 . .
C9 C10 H10A 110.4 . .
O14 C10 H10B 110.4 . .
C9 C10 H10B 110.4 . .
H10A C10 H10B 108.6 . .
C40 O11 Cu2 118.2(4) . 4_565
C12 C11 O15 116.8(6) . .
C12 C11 C16 122.3(7) . .
O15 C11 C16 120.9(6) . .
C40 O12 Cu1 126.8(3) . 4_565
C11 C12 C13 118.8(7) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
C7 O13 C9 117.2(5) . .
O14 C13 C12 115.2(6) . .
O14 C13 C14 123.5(7) . .
C12 C13 C14 121.3(6) . .
C13 O14 C10 116.5(5) . .
C13 C14 C15 118.2(7) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
C11 O15 C19 122.7(6) . .
C16 C15 C14 121.6(7) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C11 117.9(6) . .
C15 C16 C17 124.1(7) . .
C11 C16 C17 118.0(7) . .
C26 O17 C28 117.6(6) . .
C18 C17 C16 119.6(7) . .
C18 C17 H17 120.2 . .
C16 C17 H17 120.2 . .
C29 O18 C32 133.5(12) . .
C17 C18 C19 123.5(7) . .
C17 C18 H18 118.3 . .
C19 C18 H18 118.3 . .
C30 O19 C38 115.8(12) . .
O16 C19 O15 117.0(7) . .
O16 C19 C18 127.8(7) . .
O15 C19 C18 115.2(7) . .
O6 C20 O5 126.8(5) . .
O6 C20 C24 118.8(5) . .
O5 C20 C24 114.3(5) . .
C45 O21 C47 116.6(5) . .
O8 C21 O7 127.1(5) . .
O8 C21 C22 117.4(5) . .
O7 C21 C22 115.4(5) . .
C51 O22 C48 117.5(5) . .
C23 C22 C27 119.9(5) . .
C23 C22 C21 120.0(5) . .
C27 C22 C21 120.1(5) . .
C57 O23 C49 121.2(5) . .
C22 C23 C24 119.9(5) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 119.9(5) . .
C25 C24 C20 122.6(5) . .
C23 C24 C20 117.4(5) . .
C24 C25 C26 119.9(5) . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
O17 C26 C27 115.2(5) . .
O17 C26 C25 124.4(5) . .
C27 C26 C25 120.4(6) . .
C26 C27 C22 119.9(5) . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
O17 C28 C29 110.0(10) . .
O17 C28 H28A 109.7 . .
C29 C28 H28A 109.7 . .
O17 C28 H28B 109.7 . .
C29 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
O18 C29 C28 104.4(12) . .
O18 C29 H29A 110.9 . .
C28 C29 H29A 110.9 . .
O18 C29 H29B 110.9 . .
C28 C29 H29B 110.9 . .
H29A C29 H29B 108.9 . .
C35 C30 C31 124.1(13) . .
C35 C30 O19 122.8(11) . .
C31 C30 O19 113.1(12) . .
C30 C31 C32 115.8(12) . .
C30 C31 H31 122.1 . .
C32 C31 H31 122.1 . .
C33 C32 O18 109.5(12) . .
C33 C32 C31 120.8(11) . .
O18 C32 C31 129.5(12) . .
C34 C33 C32 119.4(12) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C33 C34 C35 120.3(12) . .
C33 C34 H34 119.9 . .
C35 C34 H34 119.9 . .
C30 C35 C36 119.3(12) . .
C30 C35 C34 119.1(11) . .
C36 C35 C34 121.5(11) . .
C37 C36 C35 119.9(14) . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C36 C37 C38 120.7(16) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
O20 C38 C37 131.6(18) . .
O20 C38 O19 107.2(16) . .
C37 C38 O19 121.0(17) . .
O9 C39 O10 128.3(5) . .
O9 C39 C41 116.3(4) . .
O10 C39 C41 115.3(5) . .
O12 C40 O11 126.6(5) . .
O12 C40 C43 115.9(5) . .
O11 C40 C43 117.4(5) . .
C42 C41 C46 119.9(5) . .
C42 C41 C39 120.0(4) . .
C46 C41 C39 120.0(5) . .
C41 C42 C43 119.3(5) . .
C41 C42 H42 120.3 . .
C43 C42 H42 120.3 . .
C44 C43 C42 119.9(5) . .
C44 C43 C40 119.6(5) . .
C42 C43 C40 120.4(5) . .
C43 C44 C45 120.4(5) . .
C43 C44 H44 119.8 . .
C45 C44 H44 119.8 . .
O21 C45 C46 124.6(5) . .
O21 C45 C44 114.6(5) . .
C46 C45 C44 120.8(5) . .
C45 C46 C41 119.7(5) . .
C45 C46 H46 120.2 . .
C41 C46 H46 120.2 . .
O21 C47 C48 107.1(5) . .
O21 C47 H47A 110.3 . .
C48 C47 H47A 110.3 . .
O21 C47 H47B 110.3 . .
C48 C47 H47B 110.3 . .
H47A C47 H47B 108.5 . .
O22 C48 C47 105.8(5) . .
O22 C48 H48A 110.6 . .
C47 C48 H48A 110.6 . .
O22 C48 H48B 110.6 . .
C47 C48 H48B 110.6 . .
H48A C48 H48B 108.7 . .
C54 C49 O23 121.1(5) . .
C54 C49 C50 124.0(6) . .
O23 C49 C50 114.9(6) . .
C49 C50 C51 116.1(6) . .
C49 C50 H50 122.0 . .
C51 C50 H50 122.0 . .
O22 C51 C52 115.6(6) . .
O22 C51 C50 122.9(6) . .
C52 C51 C50 121.5(6) . .
C53 C52 C51 119.7(6) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C52 C53 C54 121.0(7) . .
C52 C53 H53 119.5 . .
C54 C53 H53 119.5 . .
C49 C54 C53 117.7(6) . .
C49 C54 C55 118.9(6) . .
C53 C54 C55 123.4(6) . .
C56 C55 C54 119.3(6) . .
C56 C55 H55 120.4 . .
C54 C55 H55 120.4 . .
C55 C56 C57 121.5(6) . .
C55 C56 H56 119.2 . .
C57 C56 H56 119.2 . .
O24 C57 O23 114.7(6) . .
O24 C57 C56 127.2(6) . .
O23 C57 C56 118.1(6) . .
O29 C58 N1 130.5(10) . .
O29 C58 H58 114.7 . .
N1 C58 H58 114.7 . .
C60 C59 N1 106.7(8) . .
C60 C59 H59A 110.4 . .
N1 C59 H59A 110.4 . .
C60 C59 H59B 110.4 . .
N1 C59 H59B 110.4 . .
H59A C59 H59B 108.6 . .
C59 C60 H60A 109.5 . .
C59 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C59 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
N1 C61A C62A 116.9(14) . .
N1 C61A H61A 108.1 . .
C62A C61A H61A 108.1 . .
N1 C61A H61B 108.1 . .
C62A C61A H61B 108.1 . .
H61A C61A H61B 107.3 . .
C61A C62A H62A 109.5 . .
C61A C62A H62B 109.5 . .
H62A C62A H62B 109.5 . .
C61A C62A H62C 109.5 . .
H62A C62A H62C 109.5 . .
H62B C62A H62C 109.5 . .
N1 C61B C62B 106.6(18) . .
N1 C61B H61C 110.4 . .
C62B C61B H61C 110.4 . .
N1 C61B H61D 110.4 . .
C62B C61B H61D 110.4 . .
H61C C61B H61D 108.6 . .
C61B C62B H62D 109.5 . .
C61B C62B H62E 109.5 . .
H62D C62B H62E 109.5 . .
C61B C62B H62F 109.5 . .
H62D C62B H62F 109.5 . .
H62E C62B H62F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5 1.960(4) .
Cu1 O9 1.960(4) .
Cu1 O12 1.962(4) 2_655
Cu1 O1 1.972(4) .
Cu1 O25 2.141(4) .
Cu1 Cu2 2.6464(8) .
O1 C1 1.267(6) .
N1 C58 1.278(9) .
N1 C61B 1.404(16) .
N1 C61A 1.451(13) .
N1 C59 1.544(10) .
C1 O2 1.235(6) .
C1 C3 1.521(8) .
Cu2 O2 1.954(4) .
Cu2 O6 1.956(4) .
Cu2 O10 1.960(4) .
Cu2 O11 1.964(4) 2_655
Cu2 O26 2.149(4) .
C2 O3 1.247(6) .
C2 O4 1.253(6) .
C2 C5 1.522(7) .
Cu3 O4 1.946(4) 11_556
Cu3 O4 1.946(4) .
Cu3 O7 1.953(4) 2_655
Cu3 O7 1.953(4) 12_656
Cu3 O27 2.146(6) .
Cu3 Cu4 2.6295(13) .
O3 Cu4 1.977(4) .
C3 C4 1.385(7) .
C3 C8 1.385(8) .
Cu4 O8 1.967(4) 2_655
Cu4 O8 1.967(4) 12_656
Cu4 O28 2.131(5) .
C4 C5 1.376(7) .
C4 H4 0.9500 .
O5 C20 1.291(6) .
C5 C6 1.405(8) .
O6 C20 1.224(7) .
C6 C7 1.384(8) .
C6 H6 0.9500 .
O7 C21 1.246(6) .
C7 C8 1.375(8) .
C7 O13 1.382(6) .
O8 C21 1.243(6) .
C8 H8 0.9500 .
O9 C39 1.248(6) .
C9 O13 1.427(7) .
C9 C10 1.524(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
O10 C39 1.254(6) .
C10 O14 1.429(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
O11 C40 1.264(6) .
C11 C12 1.376(9) .
C11 O15 1.378(8) .
C11 C16 1.394(9) .
O12 C40 1.245(6) .
C12 C13 1.383(10) .
C12 H12 0.9500 .
C13 O14 1.367(7) .
C13 C14 1.397(10) .
C14 C15 1.402(9) .
C14 H14 0.9500 .
O15 C19 1.386(8) .
C15 C16 1.384(10) .
C15 H15 0.9500 .
O16 C19 1.200(9) .
C16 C17 1.434(9) .
O17 C26 1.371(7) .
O17 C28 1.438(9) .
C17 C18 1.336(10) .
C17 H17 0.9500 .
O18 C29 1.362(12) .
O18 C32 1.401(12) .
C18 C19 1.447(10) .
C18 H18 0.9500 .
O19 C30 1.374(12) .
O19 C38 1.415(14) .
O20 C38 1.271(18) .
C20 C24 1.501(8) .
O21 C45 1.368(6) .
O21 C47 1.434(7) .
C21 C22 1.512(8) .
O22 C51 1.357(7) .
O22 C48 1.431(7) .
C22 C23 1.392(7) .
C22 C27 1.396(8) .
O23 C57 1.380(7) .
O23 C49 1.383(7) .
C23 C24 1.396(7) .
C23 H23 0.9500 .
O24 C57 1.217(8) .
C24 C25 1.390(8) .
C25 C26 1.390(8) .
C25 H25 0.9500 .
C26 C27 1.385(8) .
C27 H27 0.9500 .
C28 C29 1.473(12) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
O29 C58 1.248(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C35 1.351(12) .
C30 C31 1.363(12) .
C31 C32 1.432(13) .
C31 H31 0.9500 .
C32 C33 1.397(12) .
C33 C34 1.356(11) .
C33 H33 0.9500 .
C34 C35 1.405(12) .
C34 H34 0.9500 .
C35 C36 1.397(12) .
C36 C37 1.325(13) .
C36 H36 0.9500 .
C37 C38 1.371(14) .
C37 H37 0.9500 .
C39 C41 1.516(7) .
C40 C43 1.501(7) .
C41 C42 1.397(7) .
C41 C46 1.400(7) .
C42 C43 1.400(7) .
C42 H42 0.9500 .
C43 C44 1.380(7) .
C44 C45 1.382(8) .
C44 H44 0.9500 .
C45 C46 1.372(8) .
C46 H46 0.9500 .
C47 C48 1.510(7) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C54 1.368(9) .
C49 C50 1.387(8) .
C50 C51 1.395(8) .
C50 H50 0.9500 .
C51 C52 1.390(9) .
C52 C53 1.360(9) .
C52 H52 0.9500 .
C53 C54 1.395(9) .
C53 H53 0.9500 .
C54 C55 1.451(8) .
C55 C56 1.348(9) .
C55 H55 0.9500 .
C56 C57 1.428(9) .
C56 H56 0.9500 .
C58 H58 0.9500 .
C59 C60 1.538(11) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C61A C62A 1.547(16) .
C61A H61A 0.9900 .
C61A H61B 0.9900 .
C62A H62A 0.9800 .
C62A H62B 0.9800 .
C62A H62C 0.9800 .
C61B C62B 1.556(18) .
C61B H61C 0.9900 .
C61B H61D 0.9900 .
C62B H62D 0.9800 .
C62B H62E 0.9800 .
C62B H62F 0.9800 .
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 -0.006 -0.025 -0.007 33235 6486 ' '
