#------------------------------------------------------------------------------
#$Date: 2015-08-08 04:06:39 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153095 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/08/7220847.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_7220847
loop_
_publ_author_name
'Duan, Jingui'
'Higuchi, Masakazu'
'Zou, Changchang'
'Jin, Wanqin'
'Kitagawa, Susumu'
_publ_section_title
;
 Two solvent-dependent porous coordination polymers with --OH decorated
 ligands: unusual non-crystallographic net andfshtopology
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              5609
_journal_paper_doi               10.1039/C5CE00762C
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C108 H72 Cu6 O42'
_chemical_formula_weight         2422.89
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                119.76(3)
_cell_angle_beta                 93.50(3)
_cell_angle_gamma                92.99(3)
_cell_formula_units_Z            2
_cell_length_a                   22.777(5)
_cell_length_b                   25.033(5)
_cell_length_c                   25.074(5)
_cell_measurement_temperature    223(2)
_cell_volume                     12332(6)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.824
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  multi-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_laue_measured_fraction_full 0.824
_diffrn_reflns_laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            63655
_diffrn_reflns_point_group_measured_fraction_full 0.824
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         3.008
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.653
_exptl_crystal_description       block
_exptl_crystal_F_000             2460
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_platon_squeeze_details
;
ten molcules of disordeded DMA
four molcules of disordeded EtOH
;
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         36795
_refine_ls_number_restraints     2423
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0975
_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)+(0.1546P)²+1.1000P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2626
_refine_ls_wR_factor_ref         0.2959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20944
_reflns_number_total             36795
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce00762c2.cif
_cod_data_source_block           as
_cod_depositor_comments
'Adding full bibliography for 7220847--7220848.cif.'
_cod_original_cell_volume        12331(5)
_cod_database_code               7220847
_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   0.942
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
C1 C 0.1783(2) 0.4423(3) 1.3994(2) 0.0725(13) Uani 1 1 d . U
C2 C 0.1388(2) 0.3919(3) 1.3503(2) 0.0714(13) Uani 1 1 d . U
C3 C 0.1167(3) 0.3401(3) 1.3535(3) 0.0876(16) Uani 1 1 d . U
C4 C 0.0814(3) 0.2925(3) 1.3039(3) 0.0859(16) Uani 1 1 d . U
H4 H 0.0653 0.2589 1.3070 0.103 Uiso 1 1 calc R U
C5 C 0.0697(2) 0.2938(3) 1.2509(3) 0.0788(14) Uani 1 1 d . U
H5 H 0.0461 0.2606 1.2178 0.095 Uiso 1 1 calc R U
C6 C 0.0917(2) 0.3434(3) 1.2437(2) 0.0673(12) Uani 1 1 d . U
C7 C 0.1250(2) 0.3922(3) 1.2946(2) 0.0703(13) Uani 1 1 d . U
H7 H 0.1390 0.4267 1.2919 0.084 Uiso 1 1 calc R U
C8 C 0.0846(2) 0.3416(3) 1.1844(2) 0.0705(13) Uani 1 1 d . U
C9 C 0.0821(2) 0.3973(2) 1.1829(2) 0.0678(12) Uani 1 1 d . U
H9 H 0.0804 0.4346 1.2200 0.081 Uiso 1 1 calc R U
C10 C 0.0819(2) 0.3981(2) 1.1285(2) 0.0648(12) Uani 1 1 d . U
C11 C 0.0822(2) 0.3416(2) 1.0740(2) 0.0640(12) Uani 1 1 d . U
H11 H 0.0812 0.3410 1.0362 0.077 Uiso 1 1 calc R U
C12 C 0.0840(2) 0.2869(2) 1.0739(2) 0.0649(12) Uani 1 1 d . U
C13 C 0.0849(2) 0.2888(3) 1.1292(2) 0.0695(12) Uani 1 1 d . U
H13 H 0.0858 0.2513 1.1292 0.083 Uiso 1 1 calc R U
C14 C 0.0898(2) 0.2271(2) 1.0150(2) 0.0652(12) Uani 1 1 d . U
C15 C 0.0629(2) 0.2161(3) 0.9573(2) 0.0741(13) Uani 1 1 d . U
H15 H 0.0393 0.2449 0.9554 0.089 Uiso 1 1 calc R U
C16 C 0.0721(3) 0.1626(3) 0.9042(3) 0.0809(15) Uani 1 1 d . U
H16 H 0.0526 0.1539 0.8662 0.097 Uiso 1 1 calc R U
C17 C 0.1083(3) 0.1226(3) 0.9058(3) 0.0829(15) Uani 1 1 d . U
C18 C 0.1347(2) 0.1321(2) 0.9623(2) 0.0694(12) Uani 1 1 d . U
C19 C 0.1253(2) 0.1848(2) 1.0157(2) 0.0656(12) Uani 1 1 d . U
H19 H 0.1436 0.1921 1.0536 0.079 Uiso 1 1 calc R U
C20 C 0.0867(2) 0.4557(2) 1.1271(2) 0.0672(12) Uani 1 1 d . U
C21 C 0.0615(3) 0.5093(3) 1.1711(3) 0.0852(16) Uani 1 1 d . U
H21 H 0.0382 0.5064 1.1994 0.102 Uiso 1 1 calc R U
C22 C 0.0706(3) 0.5649(3) 1.1733(3) 0.0906(17) Uani 1 1 d . U
H22 H 0.0525 0.5991 1.2022 0.109 Uiso 1 1 calc R U
C23 C 0.1057(3) 0.5715(3) 1.1339(3) 0.0784(14) Uani 1 1 d . U
C24 C 0.1309(2) 0.5193(3) 1.0893(2) 0.0721(13) Uani 1 1 d . U
C25 C 0.1206(2) 0.4640(2) 1.0872(2) 0.0670(12) Uani 1 1 d . U
H25 H 0.1373 0.4296 1.0570 0.080 Uiso 1 1 calc R U
C26 C 0.1696(2) 0.5226(3) 1.0456(2) 0.0677(12) Uani 1 1 d . U
C27 C 0.1645(2) 0.5126(3) 0.8937(3) 0.0718(13) Uani 1 1 d . U
C28 C 0.1246(2) 0.5088(3) 0.8424(2) 0.0714(13) Uani 1 1 d . U
C29 C 0.0996(2) 0.4536(2) 0.7947(2) 0.0726(13) Uani 1 1 d . U
C30 C 0.0661(3) 0.4525(3) 0.7458(3) 0.0827(15) Uani 1 1 d . U
H30 H 0.0485 0.4145 0.7132 0.099 Uiso 1 1 calc R U
C31 C 0.0581(2) 0.5052(3) 0.7441(2) 0.0727(13) Uani 1 1 d . U
H31 H 0.0359 0.5027 0.7099 0.087 Uiso 1 1 calc R U
C32 C 0.0826(2) 0.5634(2) 0.7927(2) 0.0666(12) Uani 1 1 d . U
C33 C 0.1161(2) 0.5633(2) 0.8414(2) 0.0656(12) Uani 1 1 d . U
H33 H 0.1335 0.6011 0.8745 0.079 Uiso 1 1 calc R U
C34 C 0.0784(2) 0.6205(2) 0.7915(2) 0.0624(11) Uani 1 1 d . U
C35 C 0.0782(2) 0.6779(2) 0.8457(2) 0.0667(12) Uani 1 1 d . U
H35 H 0.0766 0.6787 0.8834 0.080 Uiso 1 1 calc R U
C36 C 0.0803(2) 0.7332(2) 0.8460(2) 0.0628(11) Uani 1 1 d . U
C37 C 0.0826(2) 0.7307(2) 0.7899(2) 0.0632(11) Uani 1 1 d . U
H37 H 0.0836 0.7679 0.7892 0.076 Uiso 1 1 calc R U
C38 C 0.0834(2) 0.6762(3) 0.7352(2) 0.0696(12) Uani 1 1 d . U
C39 C 0.0803(2) 0.6209(2) 0.7362(2) 0.0642(11) Uani 1 1 d . U
H39 H 0.0795 0.5833 0.6990 0.077 Uiso 1 1 calc R U
C40 C 0.0853(2) 0.7923(2) 0.9051(2) 0.0636(11) Uani 1 1 d . U
C41 C 0.0576(2) 0.8007(3) 0.9555(3) 0.0784(14) Uani 1 1 d . U
H41 H 0.0326 0.7678 0.9519 0.094 Uiso 1 1 calc R U
C42 C 0.0648(3) 0.8547(3) 1.0102(3) 0.0859(16) Uani 1 1 d . U
H42 H 0.0440 0.8590 1.0431 0.103 Uiso 1 1 calc R U
C43 C 0.1036(2) 0.9044(3) 1.0178(2) 0.0792(14) Uani 1 1 d . U
C44 C 0.1319(2) 0.8973(2) 0.9681(2) 0.0712(13) Uani 1 1 d . U
C45 C 0.1224(2) 0.8429(2) 0.9122(2) 0.0645(11) Uani 1 1 d . U
H45 H 0.1410 0.8394 0.8783 0.077 Uiso 1 1 calc R U
C46 C 0.1737(2) 0.9476(3) 0.9727(3) 0.0742(13) Uani 1 1 d . U
C47 C 0.0902(2) 0.6758(3) 0.6776(2) 0.0715(13) Uani 1 1 d . U
C48 C 0.0675(3) 0.7209(3) 0.6655(3) 0.0872(16) Uani 1 1 d . U
H48 H 0.0444 0.7500 0.6939 0.105 Uiso 1 1 calc R U
C49 C 0.0784(3) 0.7228(3) 0.6129(3) 0.0974(19) Uani 1 1 d . U
H49 H 0.0621 0.7528 0.6059 0.117 Uiso 1 1 calc R U
C50 C 0.1124(3) 0.6825(3) 0.5711(3) 0.0875(16) Uani 1 1 d . U
C51 C 0.1357(2) 0.6366(3) 0.5801(2) 0.0763(14) Uani 1 1 d . U
C52 C 0.1234(2) 0.6346(3) 0.6331(2) 0.0694(12) Uani 1 1 d . U
H52 H 0.1386 0.6035 0.6389 0.083 Uiso 1 1 calc R U
C53 C 0.1758(2) 0.5938(3) 0.5387(2) 0.0745(14) Uani 1 1 d . U
C54 C 0.3182(3) 0.5290(3) 0.9077(3) 0.0767(14) Uani 1 1 d . U
C55 C 0.3598(2) 0.5315(3) 0.8640(2) 0.0700(13) Uani 1 1 d . U
C56 C 0.3727(2) 0.5874(2) 0.8682(2) 0.0687(12) Uani 1 1 d . U
H56 H 0.3576 0.6227 0.8992 0.082 Uiso 1 1 calc R U
C57 C 0.4075(2) 0.5930(2) 0.8279(2) 0.0600(11) Uani 1 1 d . U
C58 C 0.4312(2) 0.5405(3) 0.7849(2) 0.0735(13) Uani 1 1 d . U
H58 H 0.4559 0.5434 0.7575 0.088 Uiso 1 1 calc R U
C59 C 0.4194(3) 0.4845(3) 0.7814(3) 0.0851(15) Uani 1 1 d . U
H59 H 0.4367 0.4498 0.7524 0.102 Uiso 1 1 calc R U
C60 C 0.3826(3) 0.4786(3) 0.8199(3) 0.0781(14) Uani 1 1 d . U
C61 C 0.4158(2) 0.6526(2) 0.8292(2) 0.0659(12) Uani 1 1 d . U
C62 C 0.4171(2) 0.7087(2) 0.8835(2) 0.0671(12) Uani 1 1 d . U
H62 H 0.4175 0.7094 0.9214 0.081 Uiso 1 1 calc R U
C63 C 0.4180(2) 0.7639(2) 0.8829(2) 0.0666(12) Uani 1 1 d . U
C64 C 0.4181(2) 0.7630(3) 0.8277(2) 0.0686(12) Uani 1 1 d . U
H64 H 0.4184 0.8003 0.8273 0.082 Uiso 1 1 calc R U
C65 C 0.4177(2) 0.7080(2) 0.7729(2) 0.0649(12) Uani 1 1 d . U
C66 C 0.4173(2) 0.6547(2) 0.7750(2) 0.0641(11) Uani 1 1 d . U
H66 H 0.4181 0.6173 0.7378 0.077 Uiso 1 1 calc R U
C67 C 0.4130(2) 0.8219(2) 0.9420(2) 0.0712(13) Uani 1 1 d . U
C68 C 0.4390(3) 0.8345(3) 0.9998(3) 0.0833(16) Uani 1 1 d . U
H68 H 0.4651 0.8079 1.0023 0.100 Uiso 1 1 calc R U
C69 C 0.4264(3) 0.8850(3) 1.0518(3) 0.0898(17) Uani 1 1 d . U
H69 H 0.4416 0.8903 1.0900 0.108 Uiso 1 1 calc R U
C70 C 0.3932(3) 0.9284(3) 1.0519(3) 0.0793(14) Uani 1 1 d . U
C71 C 0.3678(2) 0.9196(2) 0.9959(2) 0.0706(13) Uani 1 1 d . U
C72 C 0.3782(2) 0.8667(2) 0.9417(2) 0.0651(12) Uani 1 1 d . U
H72 H 0.3616 0.8607 0.9037 0.078 Uiso 1 1 calc R U
C73 C 0.3277(2) 0.9613(3) 0.9909(3) 0.0719(13) Uani 1 1 d . U
C74 C 0.4119(2) 0.7069(2) 0.7134(2) 0.0696(13) Uani 1 1 d . U
C75 C 0.4387(2) 0.7577(3) 0.7073(3) 0.0804(15) Uani 1 1 d . U
H75 H 0.4615 0.7911 0.7412 0.096 Uiso 1 1 calc R U
C76 C 0.4306(3) 0.7568(3) 0.6528(3) 0.0891(17) Uani 1 1 d . U
H76 H 0.4499 0.7886 0.6487 0.107 Uiso 1 1 calc R U
C77 C 0.3943(3) 0.7097(3) 0.6024(3) 0.0832(15) Uani 1 1 d . U
C78 C 0.3692(2) 0.6610(2) 0.6075(2) 0.0676(12) Uani 1 1 d . U
C79 C 0.3796(2) 0.6611(2) 0.6623(2) 0.0677(12) Uani 1 1 d . U
H79 H 0.3630 0.6271 0.6644 0.081 Uiso 1 1 calc R U
C80 C 0.3303(2) 0.6088(3) 0.5570(2) 0.0735(13) Uani 1 1 d . U
C81 C 0.3297(2) 1.1036(2) 0.9811(3) 0.0724(13) Uani 1 1 d . U
C82 C 0.3707(2) 1.1536(3) 0.9842(2) 0.0724(13) Uani 1 1 d . U
C83 C 0.3797(2) 1.2095(2) 1.0401(2) 0.0650(12) Uani 1 1 d . U
H83 H 0.3622 1.2127 1.0745 0.078 Uiso 1 1 calc R U
C84 C 0.4133(2) 1.2599(2) 1.0463(2) 0.0638(11) Uani 1 1 d . U
C85 C 0.4394(2) 1.2518(2) 0.9931(2) 0.0721(13) Uani 1 1 d . U
H85 H 0.4634 1.2847 0.9956 0.087 Uiso 1 1 calc R U
C86 C 0.4305(2) 1.1980(3) 0.9394(2) 0.0763(14) Uani 1 1 d . U
H86 H 0.4489 1.1942 0.9053 0.092 Uiso 1 1 calc R U
C87 C 0.3950(2) 1.1482(3) 0.9329(2) 0.0743(13) Uani 1 1 d . U
C88 C 0.4183(2) 1.3192(2) 1.1050(2) 0.0622(11) Uani 1 1 d . U
C89 C 0.4191(2) 1.3210(2) 1.1605(2) 0.0630(11) Uani 1 1 d . U
H89 H 0.4201 1.2839 1.1612 0.076 Uiso 1 1 calc R U
C90 C 0.4184(2) 1.3778(2) 1.2174(2) 0.0617(11) Uani 1 1 d . U
C91 C 0.4166(2) 1.4306(2) 1.2134(2) 0.0613(11) Uani 1 1 d . U
H91 H 0.4163 1.4687 1.2501 0.074 Uiso 1 1 calc R U
C92 C 0.4150(2) 1.4302(2) 1.1578(2) 0.0650(12) Uani 1 1 d . U
C93 C 0.4177(2) 1.3743(2) 1.1035(2) 0.0641(11) Uani 1 1 d . U
H93 H 0.4191 1.3736 1.0657 0.077 Uiso 1 1 calc R U
C94 C 0.4143(2) 1.3781(2) 1.2755(2) 0.0631(11) Uani 1 1 d . U
C95 C 0.4420(2) 1.3374(2) 1.2884(2) 0.0720(13) Uani 1 1 d . U
H95 H 0.4669 1.3106 1.2606 0.086 Uiso 1 1 calc R U
C96 C 0.4335(3) 1.3356(3) 1.3420(3) 0.0816(15) Uani 1 1 d . U
H96 H 0.4517 1.3068 1.3495 0.098 Uiso 1 1 calc R U
C97 C 0.3987(2) 1.3756(3) 1.3838(3) 0.0775(14) Uani 1 1 d . U
C98 C 0.3709(2) 1.4169(3) 1.3719(2) 0.0725(13) Uani 1 1 d . U
C99 C 0.3796(2) 1.4188(2) 1.3198(2) 0.0647(12) Uani 1 1 d . U
H99 H 0.3619 1.4484 1.3133 0.078 Uiso 1 1 calc R U
C100 C 0.3303(2) 1.4595(3) 1.4144(2) 0.0723(13) Uani 1 1 d . U
C101 C 0.4087(2) 1.4871(2) 1.1556(2) 0.0642(12) Uani 1 1 d . U
C102 C 0.4328(3) 1.5462(3) 1.2048(3) 0.0792(15) Uani 1 1 d . U
H102 H 0.4572 1.5484 1.2375 0.095 Uiso 1 1 calc R U
C103 C 0.4215(3) 1.5996(3) 1.2060(3) 0.0954(19) Uani 1 1 d . U
H103 H 0.4373 1.6379 1.2396 0.115 Uiso 1 1 calc R U
C104 C 0.3861(3) 1.5974(3) 1.1564(3) 0.0888(17) Uani 1 1 d . U
C105 C 0.3646(2) 1.5409(3) 1.1074(2) 0.0705(13) Uani 1 1 d . U
C106 C 0.3755(2) 1.4884(2) 1.1086(2) 0.0695(12) Uani 1 1 d . U
H106 H 0.3592 1.4503 1.0749 0.083 Uiso 1 1 calc R U
C107 C 0.3229(2) 1.5359(3) 1.0558(3) 0.0761(14) Uani 1 1 d . U
C108 C 0.1768(2) 0.0904(3) 0.9670(3) 0.0757(14) Uani 1 1 d . U
Cu1 Cu 0.25376(3) 0.49794(3) 1.51041(3) 0.07055(19) Uani 1 1 d . U
Cu2 Cu 0.25290(3) 0.55523(3) 1.44481(3) 0.06980(19) Uani 1 1 d . U
Cu3 Cu 0.24333(3) 0.46387(3) 0.94705(3) 0.07021(19) Uani 1 1 d . U
Cu4 Cu 0.24384(3) 0.58643(3) 1.00395(3) 0.06936(19) Uani 1 1 d . U
Cu5 Cu 0.25242(3) 0.99325(3) 0.91639(3) 0.07057(19) Uani 1 1 d . U
Cu6 Cu 0.25206(3) 1.05757(3) 1.03885(3) 0.06974(19) Uani 1 1 d . U
O1 O 0.2544(2) 0.4557(3) 1.5645(3) 0.1211(16) Uani 1 1 d . U
H1A H 0.2544 0.4185 1.5466 0.182 Uiso 1 1 d R U
H1B H 0.2615 0.4796 1.6032 0.182 Uiso 1 1 d R U
O2 O 0.2545(2) 0.5968(2) 1.3910(2) 0.1079(14) Uani 1 1 d . U
H2A H 0.2350 0.6282 1.4065 0.162 Uiso 1 1 d R U
H2B H 0.2744 0.5797 1.3596 0.162 Uiso 1 1 d R U
O3 O 0.19402(17) 0.43795(18) 1.44563(16) 0.0793(10) Uani 1 1 d . U
O4 O 0.19261(17) 0.48693(18) 1.39275(16) 0.0803(10) Uani 1 1 d . U
O5 O 0.1291(2) 0.3359(2) 1.4048(2) 0.1009(13) Uani 1 1 d . U
H5A H 0.1588 0.3596 1.4254 0.151 Uiso 1 1 calc R U
O6 O 0.19183(18) 0.10019(18) 1.01937(17) 0.0840(10) Uani 1 1 d . U
O7 O 0.19336(18) 0.04855(18) 0.91728(17) 0.0824(10) Uani 1 1 d . U
O8 O 0.1198(2) 0.0740(2) 0.85133(18) 0.1002(13) Uani 1 1 d . U
H8 H 0.0884 0.0568 0.8292 0.150 Uiso 1 1 calc R U
O9 O 0.18622(17) 0.47299(18) 1.00424(18) 0.0822(10) Uani 1 1 d . U
O10 O 0.18524(16) 0.57593(18) 1.05271(17) 0.0779(9) Uani 1 1 d . U
O11 O 0.1141(2) 0.6273(2) 1.1391(2) 0.0981(12) Uani 1 1 d . U
H11A H 0.1413 0.6275 1.1185 0.147 Uiso 1 1 calc R U
O12 O 0.2418(2) 0.3680(2) 0.9063(2) 0.1109(14) Uani 1 1 d . U
H12A H 0.2520 0.3529 0.8699 0.166 Uiso 1 1 d R U
H12B H 0.2337 0.3591 0.9338 0.166 Uiso 1 1 d R U
O13 O 0.2419(2) 0.6818(2) 1.0455(2) 0.1178(15) Uani 1 1 d . U
H13A H 0.2331 0.6951 1.0821 0.177 Uiso 1 1 d R U
H13B H 0.2545 0.6941 1.0218 0.177 Uiso 1 1 d R U
O14 O 0.18033(17) 0.46396(18) 0.89017(17) 0.0819(10) Uani 1 1 d . U
O15 O 0.18164(17) 0.56590(18) 0.93797(17) 0.0786(10) Uani 1 1 d . U
O16 O 0.1083(2) 0.39855(19) 0.7905(2) 0.1000(13) Uani 1 1 d . U
H16A H 0.1289 0.4045 0.8218 0.150 Uiso 1 1 calc R U
O17 O 0.1120(2) 0.9554(2) 1.07434(18) 0.1022(13) Uani 1 1 d . U
H17 H 0.1437 0.9753 1.0777 0.153 Uiso 1 1 calc R U
O18 O 0.19025(17) 0.99305(17) 1.02637(17) 0.0798(10) Uani 1 1 d . U
O19 O 0.19130(17) 0.94064(18) 0.92367(17) 0.0820(10) Uani 1 1 d . U
O20 O 0.19218(17) 0.55323(19) 0.55024(17) 0.0819(10) Uani 1 1 d . U
O21 O 0.19230(17) 0.60230(18) 0.49680(16) 0.0817(10) Uani 1 1 d . U
O22 O 0.1229(2) 0.6903(3) 0.5231(2) 0.1095(15) Uani 1 1 d . U
H22A H 0.1566 0.6810 0.5134 0.164 Uiso 1 1 calc R U
O23 O 0.30090(18) 0.47453(18) 0.89768(17) 0.0820(10) Uani 1 1 d . U
O24 O 0.30229(18) 0.57745(17) 0.94701(17) 0.0799(10) Uani 1 1 d . U
O25 O 0.3696(2) 0.42185(19) 0.8127(2) 0.0965(12) Uani 1 1 d . U
H25A H 0.3919 0.3975 0.7892 0.145 Uiso 1 1 calc R U
O26 O 0.3839(2) 0.9781(2) 1.10698(18) 0.1029(13) Uani 1 1 d . U
H26 H 0.3505 0.9889 1.1043 0.154 Uiso 1 1 calc R U
O27 O 0.31155(16) 1.00530(17) 1.04101(17) 0.0791(9) Uani 1 1 d . U
O28 O 0.31186(18) 0.95277(18) 0.93913(17) 0.0822(10) Uani 1 1 d . U
O29 O 0.31313(18) 0.56541(19) 0.56423(16) 0.0812(10) Uani 1 1 d . U
O30 O 0.31346(17) 0.61450(18) 0.51029(16) 0.0786(10) Uani 1 1 d . U
O31 O 0.3856(2) 0.7145(2) 0.55111(19) 0.0968(12) Uani 1 1 d . U
H31A H 0.3669 0.6824 0.5231 0.145 Uiso 1 1 calc R U
O32 O 0.31255(18) 1.11016(17) 1.02990(16) 0.0814(10) Uani 1 1 d . U
O33 O 0.31391(18) 1.05699(18) 0.92733(17) 0.0841(10) Uani 1 1 d . U
O34 O 0.3879(2) 1.0970(2) 0.87742(18) 0.0976(12) Uani 1 1 d . U
H34 H 0.3557 1.0775 0.8732 0.146 Uiso 1 1 calc R U
O35 O 0.30671(18) 1.48460(19) 1.01319(18) 0.0827(10) Uani 1 1 d . U
O36 O 0.30585(17) 1.58641(18) 1.06214(17) 0.0812(10) Uani 1 1 d . U
O37 O 0.3766(2) 1.6538(2) 1.1632(2) 0.1110(15) Uani 1 1 d . U
H37A H 0.3518 1.6491 1.1351 0.166 Uiso 1 1 calc R U
O38 O 0.31331(17) 1.50152(18) 1.40477(16) 0.0792(10) Uani 1 1 d . U
O39 O 0.31535(17) 1.45269(19) 1.45899(17) 0.0808(10) Uani 1 1 d . U
O40 O 0.3915(2) 1.3704(2) 1.4348(2) 0.0989(13) Uani 1 1 d . U
H40 H 0.3583 1.3801 1.4462 0.148 Uiso 1 1 calc R U
O41 O 0.2523(3) 1.1113(3) 1.1340(2) 0.1296(18) Uani 1 1 d . U
H41A H 0.2466 1.0880 1.1492 0.194 Uiso 1 1 d R U
H41B H 0.2557 1.1497 1.1460 0.194 Uiso 1 1 d R U
O42 O 0.2509(2) 0.9389(2) 0.82074(18) 0.1113(15) Uani 1 1 d . U
H42A H 0.2647 0.9607 0.8063 0.167 Uiso 1 1 d R U
H42B H 0.2417 0.9007 0.8081 0.167 Uiso 1 1 d R U
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'
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
O4 C1 O3 125.0(5) . .
O4 C1 C2 117.4(5) . .
O3 C1 C2 117.5(5) . .
C3 C2 C7 117.7(5) . .
C3 C2 C1 123.2(5) . .
C7 C2 C1 119.0(5) . .
O5 C3 C4 118.9(5) . .
O5 C3 C2 121.1(6) . .
C4 C3 C2 120.0(5) . .
C5 C4 C3 120.9(6) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 122.2(6) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C7 C6 C5 116.7(5) . .
C7 C6 C8 121.0(5) . .
C5 C6 C8 122.1(5) . .
C6 C7 C2 122.5(5) . .
C6 C7 H7 118.8 . .
C2 C7 H7 118.8 . .
C13 C8 C9 116.8(5) . .
C13 C8 C6 123.0(5) . .
C9 C8 C6 120.0(5) . .
C10 C9 C8 121.5(5) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 117.7(5) . .
C9 C10 C20 121.9(5) . .
C11 C10 C20 120.2(4) . .
C12 C11 C10 122.1(5) . .
C12 C11 H11 118.9 . .
C10 C11 H11 118.9 . .
C13 C12 C11 117.9(5) . .
C13 C12 C14 120.9(5) . .
C11 C12 C14 121.1(4) . .
C8 C13 C12 124.0(5) . .
C8 C13 H13 118.0 . .
C12 C13 H13 118.0 . .
C19 C14 C15 118.7(5) . .
C19 C14 C12 120.3(4) . .
C15 C14 C12 120.8(5) . .
C16 C15 C14 119.1(5) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 121.1(5) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 O8 118.1(5) . .
C16 C17 C18 120.6(6) . .
O8 C17 C18 121.2(5) . .
C19 C18 C17 118.7(5) . .
C19 C18 C108 118.0(5) . .
C17 C18 C108 123.1(5) . .
C14 C19 C18 121.6(5) . .
C14 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C25 C20 C21 115.4(5) . .
C25 C20 C10 122.5(5) . .
C21 C20 C10 121.8(5) . .
C22 C21 C20 121.7(5) . .
C22 C21 H21 119.1 . .
C20 C21 H21 119.1 . .
C21 C22 C23 120.9(6) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
O11 C23 C22 118.3(5) . .
O11 C23 C24 122.8(5) . .
C22 C23 C24 118.9(5) . .
C25 C24 C23 119.2(5) . .
C25 C24 C26 118.6(5) . .
C23 C24 C26 122.2(5) . .
C24 C25 C20 123.8(5) . .
C24 C25 H25 118.1 . .
C20 C25 H25 118.1 . .
O9 C26 O10 123.7(5) . .
O9 C26 C24 118.0(5) . .
O10 C26 C24 118.3(5) . .
O14 C27 O15 123.7(5) . .
O14 C27 C28 119.4(5) . .
O15 C27 C28 116.9(5) . .
C29 C28 C33 119.6(5) . .
C29 C28 C27 121.7(5) . .
C33 C28 C27 118.6(5) . .
O16 C29 C28 123.3(5) . .
O16 C29 C30 117.5(5) . .
C28 C29 C30 119.2(5) . .
C31 C30 C29 121.7(5) . .
C31 C30 H30 119.2 . .
C29 C30 H30 119.2 . .
C30 C31 C32 121.0(5) . .
C30 C31 H31 119.5 . .
C32 C31 H31 119.5 . .
C33 C32 C31 116.2(5) . .
C33 C32 C34 120.3(4) . .
C31 C32 C34 123.3(4) . .
C28 C33 C32 122.3(5) . .
C28 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
C39 C34 C35 117.1(5) . .
C39 C34 C32 120.4(5) . .
C35 C34 C32 122.2(4) . .
C36 C35 C34 123.0(5) . .
C36 C35 H35 118.5 . .
C34 C35 H35 118.5 . .
C35 C36 C37 117.2(5) . .
C35 C36 C40 120.3(4) . .
C37 C36 C40 122.3(5) . .
C38 C37 C36 122.9(5) . .
C38 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
C37 C38 C39 118.5(5) . .
C37 C38 C47 121.3(5) . .
C39 C38 C47 120.2(5) . .
C34 C39 C38 121.3(5) . .
C34 C39 H39 119.4 . .
C38 C39 H39 119.4 . .
C41 C40 C45 117.0(5) . .
C41 C40 C36 123.6(4) . .
C45 C40 C36 119.3(4) . .
C42 C41 C40 122.6(5) . .
C42 C41 H41 118.7 . .
C40 C41 H41 118.7 . .
C41 C42 C43 120.2(5) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
O17 C43 C44 124.0(5) . .
O17 C43 C42 117.6(5) . .
C44 C43 C42 118.4(5) . .
C43 C44 C45 120.6(5) . .
C43 C44 C46 121.4(5) . .
C45 C44 C46 118.0(5) . .
C44 C45 C40 121.1(5) . .
C44 C45 H45 119.4 . .
C40 C45 H45 119.4 . .
O19 C46 O18 125.2(5) . .
O19 C46 C44 117.1(5) . .
O18 C46 C44 117.6(5) . .
C52 C47 C48 115.4(5) . .
C52 C47 C38 122.3(5) . .
C48 C47 C38 122.2(5) . .
C49 C48 C47 121.4(6) . .
C49 C48 H48 119.3 . .
C47 C48 H48 119.3 . .
C50 C49 C48 121.5(6) . .
C50 C49 H49 119.2 . .
C48 C49 H49 119.2 . .
O22 C50 C49 116.8(6) . .
O22 C50 C51 123.4(6) . .
C49 C50 C51 119.8(6) . .
C50 C51 C52 118.0(5) . .
C50 C51 C53 122.7(5) . .
C52 C51 C53 119.2(5) . .
C47 C52 C51 123.9(5) . .
C47 C52 H52 118.1 . .
C51 C52 H52 118.1 . .
O21 C53 O20 125.5(6) . .
O21 C53 C51 117.6(5) . .
O20 C53 C51 116.9(5) . .
O24 C54 O23 126.0(5) . .
O24 C54 C55 117.8(5) . .
O23 C54 C55 116.1(5) . .
C56 C55 C60 121.3(5) . .
C56 C55 C54 117.4(5) . .
C60 C55 C54 121.3(5) . .
C55 C56 C57 121.0(5) . .
C55 C56 H56 119.5 . .
C57 C56 H56 119.5 . .
C56 C57 C58 117.7(5) . .
C56 C57 C61 120.0(4) . .
C58 C57 C61 122.2(4) . .
C59 C58 C57 121.3(5) . .
C59 C58 H58 119.3 . .
C57 C58 H58 119.3 . .
C60 C59 C58 120.7(6) . .
C60 C59 H59 119.6 . .
C58 C59 H59 119.6 . .
O25 C60 C59 118.8(5) . .
O25 C60 C55 123.4(5) . .
C59 C60 C55 117.9(5) . .
C62 C61 C66 116.8(5) . .
C62 C61 C57 121.9(5) . .
C66 C61 C57 121.0(5) . .
C61 C62 C63 121.0(5) . .
C61 C62 H62 119.5 . .
C63 C62 H62 119.5 . .
C64 C63 C62 119.6(5) . .
C64 C63 C67 122.0(5) . .
C62 C63 C67 118.2(5) . .
C63 C64 C65 121.0(5) . .
C63 C64 H64 119.5 . .
C65 C64 H64 119.5 . .
C66 C65 C64 118.1(5) . .
C66 C65 C74 121.1(5) . .
C64 C65 C74 120.5(5) . .
C65 C66 C61 123.5(5) . .
C65 C66 H66 118.3 . .
C61 C66 H66 118.3 . .
C68 C67 C72 116.4(5) . .
C68 C67 C63 124.3(5) . .
C72 C67 C63 119.2(5) . .
C69 C68 C67 120.1(6) . .
C69 C68 H68 119.9 . .
C67 C68 H68 119.9 . .
C68 C69 C70 123.5(5) . .
C68 C69 H69 118.2 . .
C70 C69 H69 118.2 . .
C69 C70 O26 119.0(5) . .
C69 C70 C71 119.0(5) . .
O26 C70 C71 122.0(5) . .
C70 C71 C72 118.4(5) . .
C70 C71 C73 123.5(5) . .
C72 C71 C73 117.9(5) . .
C71 C72 C67 122.2(5) . .
C71 C72 H72 118.9 . .
C67 C72 H72 118.9 . .
O28 C73 O27 123.5(5) . .
O28 C73 C71 118.5(5) . .
O27 C73 C71 118.0(5) . .
C79 C74 C75 115.8(5) . .
C79 C74 C65 122.9(5) . .
C75 C74 C65 121.1(5) . .
C76 C75 C74 120.0(5) . .
C76 C75 H75 120.0 . .
C74 C75 H75 120.0 . .
C75 C76 C77 121.5(6) . .
C75 C76 H76 119.3 . .
C77 C76 H76 119.3 . .
O31 C77 C78 123.4(5) . .
O31 C77 C76 117.7(5) . .
C78 C77 C76 118.9(5) . .
C79 C78 C77 119.0(5) . .
C79 C78 C80 117.8(5) . .
C77 C78 C80 123.1(5) . .
C74 C79 C78 124.6(5) . .
C74 C79 H79 117.7 . .
C78 C79 H79 117.7 . .
O29 C80 O30 124.6(5) . .
O29 C80 C78 118.5(5) . .
O30 C80 C78 116.7(5) . .
O32 C81 O33 124.8(5) . .
O32 C81 C82 118.5(5) . .
O33 C81 C82 116.7(5) . .
C87 C82 C83 119.9(5) . .
C87 C82 C81 122.2(5) . .
C83 C82 C81 117.6(5) . .
C84 C83 C82 121.9(5) . .
C84 C83 H83 119.0 . .
C82 C83 H83 119.0 . .
C83 C84 C85 116.5(5) . .
C83 C84 C88 120.0(4) . .
C85 C84 C88 123.5(5) . .
C86 C85 C84 121.4(5) . .
C86 C85 H85 119.3 . .
C84 C85 H85 119.3 . .
C85 C86 C87 121.9(5) . .
C85 C86 H86 119.0 . .
C87 C86 H86 119.0 . .
O34 C87 C82 124.0(5) . .
O34 C87 C86 117.7(5) . .
C82 C87 C86 118.3(5) . .
C89 C88 C93 119.4(5) . .
C89 C88 C84 121.3(4) . .
C93 C88 C84 119.1(4) . .
C88 C89 C90 122.0(5) . .
C88 C89 H89 119.0 . .
C90 C89 H89 119.0 . .
C91 C90 C89 116.4(4) . .
C91 C90 C94 122.4(5) . .
C89 C90 C94 120.9(4) . .
C90 C91 C92 123.0(5) . .
C90 C91 H91 118.5 . .
C92 C91 H91 118.5 . .
C91 C92 C93 119.0(5) . .
C91 C92 C101 120.8(5) . .
C93 C92 C101 120.1(4) . .
C92 C93 C88 120.1(5) . .
C92 C93 H93 120.0 . .
C88 C93 H93 120.0 . .
C95 C94 C99 117.1(4) . .
C95 C94 C90 122.4(5) . .
C99 C94 C90 120.5(4) . .
C94 C95 C96 121.0(5) . .
C94 C95 H95 119.5 . .
C96 C95 H95 119.5 . .
C97 C96 C95 120.2(5) . .
C97 C96 H96 119.9 . .
C95 C96 H96 119.9 . .
O40 C97 C96 116.9(5) . .
O40 C97 C98 123.4(5) . .
C96 C97 C98 119.7(5) . .
C99 C98 C97 119.9(5) . .
C99 C98 C100 118.1(5) . .
C97 C98 C100 121.9(5) . .
C98 C99 C94 122.1(5) . .
C98 C99 H99 119.0 . .
C94 C99 H99 119.0 . .
O38 C100 O39 123.4(5) . .
O38 C100 C98 117.8(5) . .
O39 C100 C98 118.8(5) . .
C106 C101 C102 114.7(4) . .
C106 C101 C92 122.9(4) . .
C102 C101 C92 122.2(4) . .
C103 C102 C101 122.3(5) . .
C103 C102 H102 118.9 . .
C101 C102 H102 118.9 . .
C102 C103 C104 119.9(5) . .
C102 C103 H103 120.1 . .
C104 C103 H103 120.1 . .
O37 C104 C105 126.2(5) . .
O37 C104 C103 114.9(5) . .
C105 C104 C103 118.9(5) . .
C106 C105 C104 119.5(5) . .
C106 C105 C107 118.9(5) . .
C104 C105 C107 121.1(5) . .
C105 C106 C101 124.6(5) . .
C105 C106 H106 117.7 . .
C101 C106 H106 117.7 . .
O35 C107 O36 125.5(5) . .
O35 C107 C105 117.7(5) . .
O36 C107 C105 116.7(5) . .
O6 C108 O7 126.3(6) . .
O6 C108 C18 116.3(5) . .
O7 C108 C18 117.4(5) . .
O29 Cu1 O3 168.19(15) 1_556 .
O29 Cu1 O39 89.53(17) 1_556 1_545
O3 Cu1 O39 88.91(17) . 1_545
O29 Cu1 O20 88.75(18) 1_556 1_556
O3 Cu1 O20 89.99(17) . 1_556
O39 Cu1 O20 166.29(15) 1_545 1_556
O29 Cu1 O1 95.71(19) 1_556 .
O3 Cu1 O1 96.10(19) . .
O39 Cu1 O1 96.74(19) 1_545 .
O20 Cu1 O1 96.97(19) 1_556 .
O29 Cu1 Cu2 82.99(11) 1_556 .
O3 Cu1 Cu2 85.21(11) . .
O39 Cu1 Cu2 84.57(11) 1_545 .
O20 Cu1 Cu2 81.73(11) 1_556 .
O1 Cu1 Cu2 178.16(17) . .
O38 Cu2 O4 89.27(17) 1_545 .
O38 Cu2 O21 167.99(15) 1_545 1_556
O4 Cu2 O21 89.85(17) . 1_556
O38 Cu2 O30 89.60(16) 1_545 1_556
O4 Cu2 O30 165.69(15) . 1_556
O21 Cu2 O30 88.31(17) 1_556 1_556
O38 Cu2 O2 94.74(18) 1_545 .
O4 Cu2 O2 98.08(18) . .
O21 Cu2 O2 97.25(18) 1_556 .
O30 Cu2 O2 96.23(18) 1_556 .
O38 Cu2 Cu1 82.69(11) 1_545 .
O4 Cu2 Cu1 81.37(11) . .
O21 Cu2 Cu1 85.33(11) 1_556 .
O30 Cu2 Cu1 84.34(11) 1_556 .
O2 Cu2 Cu1 177.37(15) . .
O9 Cu3 O23 167.24(17) . .
O9 Cu3 O14 89.82(16) . .
O23 Cu3 O14 88.50(16) . .
O9 Cu3 O35 88.72(17) . 1_545
O23 Cu3 O35 90.03(17) . 1_545
O14 Cu3 O35 166.78(17) . 1_545
O9 Cu3 O12 95.48(18) . .
O23 Cu3 O12 97.28(18) . .
O14 Cu3 O12 96.56(19) . .
O35 Cu3 O12 96.66(19) 1_545 .
O9 Cu3 Cu4 82.12(12) . .
O23 Cu3 Cu4 85.13(12) . .
O14 Cu3 Cu4 84.71(12) . .
O35 Cu3 Cu4 82.07(12) 1_545 .
O12 Cu3 Cu4 177.29(14) . .
O15 Cu4 O24 88.91(16) . .
O15 Cu4 O10 89.77(15) . .
O24 Cu4 O10 167.51(16) . .
O15 Cu4 O36 166.81(17) . 1_545
O24 Cu4 O36 90.28(16) . 1_545
O10 Cu4 O36 88.18(16) . 1_545
O15 Cu4 O13 95.7(2) . .
O24 Cu4 O13 97.48(18) . .
O10 Cu4 O13 95.00(18) . .
O36 Cu4 O13 97.5(2) 1_545 .
O15 Cu4 Cu3 82.05(12) . .
O24 Cu4 Cu3 82.20(12) . .
O10 Cu4 Cu3 85.33(12) . .
O36 Cu4 Cu3 84.80(12) 1_545 .
O13 Cu4 Cu3 177.68(16) . .
O19 Cu5 O28 88.92(17) . .
O19 Cu5 O33 168.31(16) . .
O28 Cu5 O33 89.82(17) . .
O19 Cu5 O7 90.48(17) . 1_565
O28 Cu5 O7 164.80(16) . 1_565
O33 Cu5 O7 87.70(17) . 1_565
O19 Cu5 O42 94.86(18) . .
O28 Cu5 O42 97.95(19) . .
O33 Cu5 O42 96.82(18) . .
O7 Cu5 O42 97.23(19) 1_565 .
O19 Cu5 Cu6 82.36(12) . .
O28 Cu5 Cu6 80.83(12) . .
O33 Cu5 Cu6 85.97(12) . .
O7 Cu5 Cu6 84.04(11) 1_565 .
O42 Cu5 Cu6 176.97(14) . .
O27 Cu6 O32 90.51(17) . .
O27 Cu6 O6 168.95(16) . 1_565
O32 Cu6 O6 88.48(17) . 1_565
O27 Cu6 O18 88.84(17) . .
O32 Cu6 O18 166.40(15) . .
O6 Cu6 O18 89.56(17) 1_565 .
O27 Cu6 O41 95.7(2) . .
O32 Cu6 O41 96.5(2) . .
O6 Cu6 O41 95.4(2) 1_565 .
O18 Cu6 O41 97.1(2) . .
O27 Cu6 Cu5 85.94(11) . .
O32 Cu6 Cu5 81.38(11) . .
O6 Cu6 Cu5 83.04(12) 1_565 .
O18 Cu6 Cu5 85.02(12) . .
O41 Cu6 Cu5 177.38(17) . .
Cu1 O1 H1A 117.0 . .
Cu1 O1 H1B 116.3 . .
H1A O1 H1B 125.4 . .
Cu2 O2 H2A 109.5 . .
Cu2 O2 H2B 115.6 . .
H2A O2 H2B 134.9 . .
C1 O3 Cu1 121.4(4) . .
C1 O4 Cu2 126.3(4) . .
C3 O5 H5A 109.5 . .
C108 O6 Cu6 124.4(4) . 1_545
C108 O7 Cu5 122.0(4) . 1_545
C17 O8 H8 109.5 . .
C26 O9 Cu3 127.2(4) . .
C26 O10 Cu4 121.5(4) . .
C23 O11 H11A 109.5 . .
Cu3 O12 H12A 109.5 . .
Cu3 O12 H12B 106.7 . .
H12A O12 H12B 143.6 . .
Cu4 O13 H13A 107.8 . .
Cu4 O13 H13B 109.5 . .
H13A O13 H13B 142.0 . .
C27 O14 Cu3 122.7(4) . .
C27 O15 Cu4 126.3(4) . .
C29 O16 H16A 109.5 . .
C43 O17 H17 109.5 . .
C46 O18 Cu6 121.1(4) . .
C46 O19 Cu5 126.2(4) . .
C53 O20 Cu1 125.5(4) . 1_554
C53 O21 Cu2 121.7(4) . 1_554
C50 O22 H22A 109.5 . .
C54 O23 Cu3 120.6(4) . .
C54 O24 Cu4 126.0(4) . .
C60 O25 H25A 109.5 . .
C70 O26 H26 109.5 . .
C73 O27 Cu6 121.0(4) . .
C73 O28 Cu5 128.3(4) . .
C80 O29 Cu1 126.1(3) . 1_554
C80 O30 Cu2 121.9(4) . 1_554
C77 O31 H31A 109.5 . .
C81 O32 Cu6 127.3(3) . .
C81 O33 Cu5 120.3(4) . .
C87 O34 H34 109.5 . .
C107 O35 Cu3 126.0(4) . 1_565
C107 O36 Cu4 121.3(4) . 1_565
C104 O37 H37A 109.5 . .
C100 O38 Cu2 126.3(4) . 1_565
C100 O39 Cu1 122.3(4) . 1_565
C97 O40 H40 109.5 . .
Cu6 O41 H41A 109.5 . .
Cu6 O41 H41B 111.8 . .
H41A O41 H41B 138.6 . .
Cu5 O42 H42A 109.4 . .
Cu5 O42 H42B 112.1 . .
H42A O42 H42B 137.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O4 1.239(6) .
C1 O3 1.250(6) .
C1 C2 1.456(8) .
C2 C3 1.407(8) .
C2 C7 1.417(7) .
C3 O5 1.356(7) .
C3 C4 1.386(8) .
C4 C5 1.356(7) .
C4 H4 0.9400 .
C5 C6 1.410(7) .
C5 H5 0.9400 .
C6 C7 1.391(7) .
C6 C8 1.466(7) .
C7 H7 0.9400 .
C8 C13 1.360(7) .
C8 C9 1.416(7) .
C9 C10 1.375(7) .
C9 H9 0.9400 .
C10 C11 1.396(7) .
C10 C20 1.458(7) .
C11 C12 1.369(7) .
C11 H11 0.9400 .
C12 C13 1.362(7) .
C12 C14 1.514(7) .
C13 H13 0.9400 .
C14 C19 1.371(7) .
C14 C15 1.422(7) .
C15 C16 1.379(8) .
C15 H15 0.9400 .
C16 C17 1.344(8) .
C16 H16 0.9400 .
C17 O8 1.358(7) .
C17 C18 1.404(7) .
C18 C19 1.375(7) .
C18 C108 1.496(7) .
C19 H19 0.9400 .
C20 C25 1.387(7) .
C20 C21 1.426(8) .
C21 C22 1.370(8) .
C21 H21 0.9400 .
C22 C23 1.375(8) .
C22 H22 0.9400 .
C23 O11 1.340(7) .
C23 C24 1.412(8) .
C24 C25 1.365(7) .
C24 C26 1.477(7) .
C25 H25 0.9400 .
C26 O9 1.257(6) .
C26 O10 1.284(6) .
C27 O14 1.251(6) .
C27 O15 1.260(6) .
C27 C28 1.488(7) .
C28 C29 1.364(7) .
C28 C33 1.399(7) .
C29 O16 1.354(6) .
C29 C30 1.393(8) .
C30 C31 1.362(8) .
C30 H30 0.9400 .
C31 C32 1.410(7) .
C31 H31 0.9400 .
C32 C33 1.402(7) .
C32 C34 1.452(7) .
C33 H33 0.9400 .
C34 C39 1.394(6) .
C34 C35 1.406(7) .
C35 C36 1.377(7) .
C35 H35 0.9400 .
C36 C37 1.381(6) .
C36 C40 1.478(7) .
C37 C38 1.375(7) .
C37 H37 0.9400 .
C38 C39 1.396(7) .
C38 C47 1.458(7) .
C39 H39 0.9400 .
C40 C41 1.373(7) .
C40 C45 1.413(7) .
C41 C42 1.358(8) .
C41 H41 0.9400 .
C42 C43 1.411(8) .
C42 H42 0.9400 .
C43 O17 1.351(7) .
C43 C44 1.375(7) .
C44 C45 1.378(7) .
C44 C46 1.491(7) .
C45 H45 0.9400 .
C46 O19 1.248(6) .
C46 O18 1.273(7) .
C47 C52 1.386(7) .
C47 C48 1.419(8) .
C48 C49 1.380(8) .
C48 H48 0.9400 .
C49 C50 1.359(9) .
C49 H49 0.9400 .
C50 O22 1.344(7) .
C50 C51 1.399(8) .
C51 C52 1.398(7) .
C51 C53 1.475(8) .
C52 H52 0.9400 .
C53 O21 1.246(6) .
C53 O20 1.254(6) .
C54 O24 1.214(7) .
C54 O23 1.293(7) .
C54 C55 1.515(7) .
C55 C56 1.364(7) .
C55 C60 1.391(8) .
C56 C57 1.378(6) .
C56 H56 0.9400 .
C57 C58 1.384(7) .
C57 C61 1.478(7) .
C58 C59 1.374(8) .
C58 H58 0.9400 .
C59 C60 1.372(8) .
C59 H59 0.9400 .
C60 O25 1.353(7) .
C61 C62 1.385(7) .
C61 C66 1.387(7) .
C62 C63 1.389(7) .
C62 H62 0.9400 .
C63 C64 1.371(7) .
C63 C67 1.490(7) .
C64 C65 1.380(7) .
C64 H64 0.9400 .
C65 C66 1.364(7) .
C65 C74 1.475(7) .
C66 H66 0.9400 .
C67 C68 1.403(7) .
C67 C72 1.409(7) .
C68 C69 1.352(8) .
C68 H68 0.9400 .
C69 C70 1.355(8) .
C69 H69 0.9400 .
C70 O26 1.363(7) .
C70 C71 1.393(7) .
C71 C72 1.393(7) .
C71 C73 1.467(7) .
C72 H72 0.9400 .
C73 O28 1.232(6) .
C73 O27 1.286(6) .
C74 C79 1.355(7) .
C74 C75 1.462(7) .
C75 C76 1.358(8) .
C75 H75 0.9400 .
C76 C77 1.401(8) .
C76 H76 0.9400 .
C77 O31 1.354(7) .
C77 C78 1.386(7) .
C78 C79 1.378(7) .
C78 C80 1.480(8) .
C79 H79 0.9400 .
C80 O29 1.237(6) .
C80 O30 1.286(6) .
C81 O32 1.241(6) .
C81 O33 1.283(6) .
C81 C82 1.488(7) .
C82 C87 1.380(7) .
C82 C83 1.397(7) .
C83 C84 1.376(7) .
C83 H83 0.9400 .
C84 C85 1.418(7) .
C84 C88 1.475(7) .
C85 C86 1.344(7) .
C85 H85 0.9400 .
C86 C87 1.381(8) .
C86 H86 0.9400 .
C87 O34 1.336(6) .
C88 C89 1.368(6) .
C88 C93 1.399(7) .
C89 C90 1.432(7) .
C89 H89 0.9400 .
C90 C91 1.377(7) .
C90 C94 1.461(6) .
C91 C92 1.387(6) .
C91 H91 0.9400 .
C92 C93 1.395(7) .
C92 C101 1.468(7) .
C93 H93 0.9400 .
C94 C95 1.381(7) .
C94 C99 1.402(7) .
C95 C96 1.391(7) .
C95 H95 0.9400 .
C96 C97 1.370(8) .
C96 H96 0.9400 .
C97 O40 1.367(6) .
C97 C98 1.381(7) .
C98 C99 1.356(7) .
C98 C100 1.492(7) .
C99 H99 0.9400 .
C100 O38 1.263(6) .
C100 O39 1.275(6) .
C101 C106 1.376(7) .
C101 C102 1.425(7) .
C102 C103 1.359(8) .
C102 H102 0.9400 .
C103 C104 1.416(8) .
C103 H103 0.9400 .
C104 O37 1.368(7) .
C104 C105 1.371(8) .
C105 C106 1.367(7) .
C105 C107 1.504(8) .
C106 H106 0.9400 .
C107 O35 1.211(7) .
C107 O36 1.280(7) .
C108 O6 1.233(6) .
C108 O7 1.262(7) .
Cu1 O29 1.944(4) 1_556
Cu1 O3 1.960(4) .
Cu1 O39 1.962(4) 1_545
Cu1 O20 1.970(4) 1_556
Cu1 O1 2.092(4) .
Cu1 Cu2 2.6653(10) .
Cu2 O38 1.931(4) 1_545
Cu2 O4 1.958(4) .
Cu2 O21 1.964(4) 1_556
Cu2 O30 1.973(4) 1_556
Cu2 O2 2.074(4) .
Cu3 O9 1.932(4) .
Cu3 O23 1.952(4) .
Cu3 O14 1.961(4) .
Cu3 O35 1.970(4) 1_545
Cu3 O12 2.088(4) .
Cu3 Cu4 2.6641(13) .
Cu4 O15 1.950(4) .
Cu4 O24 1.951(4) .
Cu4 O10 1.956(4) .
Cu4 O36 1.968(4) 1_545
Cu4 O13 2.083(5) .
Cu5 O19 1.945(4) .
Cu5 O28 1.951(4) .
Cu5 O33 1.967(4) .
Cu5 O7 1.973(4) 1_565
Cu5 O42 2.086(4) .
Cu5 Cu6 2.6678(13) .
Cu6 O27 1.949(4) .
Cu6 O32 1.955(4) .
Cu6 O6 1.961(4) 1_565
Cu6 O18 1.974(4) .
Cu6 O41 2.077(5) .
O1 H1A 0.8082 .
O1 H1B 0.8497 .
O2 H2A 0.8501 .
O2 H2B 0.8571 .
O5 H5A 0.8300 .
O6 Cu6 1.961(4) 1_545
O7 Cu5 1.973(4) 1_545
O8 H8 0.8300 .
O11 H11A 0.8300 .
O12 H12A 0.8498 .
O12 H12B 0.8512 .
O13 H13A 0.8486 .
O13 H13B 0.8501 .
O16 H16A 0.8300 .
O17 H17 0.8300 .
O20 Cu1 1.970(4) 1_554
O21 Cu2 1.964(4) 1_554
O22 H22A 0.8300 .
O25 H25A 0.8300 .
O26 H26 0.8300 .
O29 Cu1 1.944(4) 1_554
O30 Cu2 1.973(4) 1_554
O31 H31A 0.8300 .
O34 H34 0.8300 .
O35 Cu3 1.970(4) 1_565
O36 Cu4 1.968(4) 1_565
O37 H37A 0.8300 .
O38 Cu2 1.931(4) 1_565
O39 Cu1 1.962(4) 1_565
O40 H40 0.8300 .
O41 H41A 0.8499 .
O41 H41B 0.8495 .
O42 H42A 0.8505 .
O42 H42B 0.8524 .
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_4
O4 C1 C2 C3 -176.6(6) .
O3 C1 C2 C3 1.6(8) .
O4 C1 C2 C7 8.3(8) .
O3 C1 C2 C7 -173.5(5) .
C7 C2 C3 O5 178.5(5) .
C1 C2 C3 O5 3.3(9) .
C7 C2 C3 C4 -1.9(9) .
C1 C2 C3 C4 -177.1(6) .
O5 C3 C4 C5 -177.6(6) .
C2 C3 C4 C5 2.8(10) .
C3 C4 C5 C6 -1.0(10) .
C4 C5 C6 C7 -1.7(8) .
C4 C5 C6 C8 173.0(5) .
C5 C6 C7 C2 2.6(8) .
C8 C6 C7 C2 -172.2(5) .
C3 C2 C7 C6 -0.9(8) .
C1 C2 C7 C6 174.5(5) .
C7 C6 C8 C13 140.8(5) .
C5 C6 C8 C13 -33.7(8) .
C7 C6 C8 C9 -33.9(7) .
C5 C6 C8 C9 151.6(5) .
C13 C8 C9 C10 -2.2(7) .
C6 C8 C9 C10 172.8(4) .
C8 C9 C10 C11 2.3(7) .
C8 C9 C10 C20 -172.2(4) .
C9 C10 C11 C12 -1.5(7) .
C20 C10 C11 C12 173.1(4) .
C10 C11 C12 C13 0.6(7) .
C10 C11 C12 C14 -174.4(4) .
C9 C8 C13 C12 1.3(8) .
C6 C8 C13 C12 -173.6(5) .
C11 C12 C13 C8 -0.5(8) .
C14 C12 C13 C8 174.5(4) .
C13 C12 C14 C19 -35.0(7) .
C11 C12 C14 C19 139.9(5) .
C13 C12 C14 C15 150.6(5) .
C11 C12 C14 C15 -34.5(7) .
C19 C14 C15 C16 1.8(7) .
C12 C14 C15 C16 176.3(5) .
C14 C15 C16 C17 -3.7(9) .
C15 C16 C17 O8 -173.7(5) .
C15 C16 C17 C18 4.5(9) .
C16 C17 C18 C19 -3.5(8) .
O8 C17 C18 C19 174.7(5) .
C16 C17 C18 C108 -178.0(5) .
O8 C17 C18 C108 0.1(8) .
C15 C14 C19 C18 -0.9(7) .
C12 C14 C19 C18 -175.4(5) .
C17 C18 C19 C14 1.7(8) .
C108 C18 C19 C14 176.5(4) .
C9 C10 C20 C25 139.7(5) .
C11 C10 C20 C25 -34.8(7) .
C9 C10 C20 C21 -33.9(7) .
C11 C10 C20 C21 151.6(5) .
C25 C20 C21 C22 0.0(8) .
C10 C20 C21 C22 174.0(5) .
C20 C21 C22 C23 -1.7(10) .
C21 C22 C23 O11 -178.4(6) .
C21 C22 C23 C24 2.3(9) .
O11 C23 C24 C25 179.6(5) .
C22 C23 C24 C25 -1.1(8) .
O11 C23 C24 C26 1.2(8) .
C22 C23 C24 C26 -179.5(5) .
C23 C24 C25 C20 -0.7(8) .
C26 C24 C25 C20 177.8(4) .
C21 C20 C25 C24 1.2(7) .
C10 C20 C25 C24 -172.8(5) .
C25 C24 C26 O9 7.3(7) .
C23 C24 C26 O9 -174.3(5) .
C25 C24 C26 O10 -171.4(5) .
C23 C24 C26 O10 7.0(7) .
O14 C27 C28 C29 7.3(8) .
O15 C27 C28 C29 -174.5(5) .
O14 C27 C28 C33 -168.3(5) .
O15 C27 C28 C33 9.8(7) .
C33 C28 C29 O16 176.3(5) .
C27 C28 C29 O16 0.8(8) .
C33 C28 C29 C30 0.1(8) .
C27 C28 C29 C30 -175.5(5) .
O16 C29 C30 C31 -175.8(5) .
C28 C29 C30 C31 0.7(8) .
C29 C30 C31 C32 -1.4(9) .
C30 C31 C32 C33 1.3(8) .
C30 C31 C32 C34 176.2(5) .
C29 C28 C33 C32 -0.1(8) .
C27 C28 C33 C32 175.6(5) .
C31 C32 C33 C28 -0.5(7) .
C34 C32 C33 C28 -175.6(5) .
C33 C32 C34 C39 139.6(5) .
C31 C32 C34 C39 -35.2(7) .
C33 C32 C34 C35 -34.1(7) .
C31 C32 C34 C35 151.2(5) .
C39 C34 C35 C36 -0.5(7) .
C32 C34 C35 C36 173.3(4) .
C34 C35 C36 C37 0.1(7) .
C34 C35 C36 C40 -174.5(4) .
C35 C36 C37 C38 -0.6(7) .
C40 C36 C37 C38 173.9(4) .
C36 C37 C38 C39 1.6(7) .
C36 C37 C38 C47 -175.4(5) .
C35 C34 C39 C38 1.6(7) .
C32 C34 C39 C38 -172.4(4) .
C37 C38 C39 C34 -2.1(7) .
C47 C38 C39 C34 174.9(5) .
C35 C36 C40 C41 -37.4(7) .
C37 C36 C40 C41 148.3(5) .
C35 C36 C40 C45 139.8(5) .
C37 C36 C40 C45 -34.5(7) .
C45 C40 C41 C42 -0.1(8) .
C36 C40 C41 C42 177.2(5) .
C40 C41 C42 C43 -2.1(10) .
C41 C42 C43 O17 -175.7(6) .
C41 C42 C43 C44 2.1(9) .
O17 C43 C44 C45 177.8(6) .
C42 C43 C44 C45 0.1(8) .
O17 C43 C44 C46 -2.0(9) .
C42 C43 C44 C46 -179.6(5) .
C43 C44 C45 C40 -2.4(8) .
C46 C44 C45 C40 177.3(5) .
C41 C40 C45 C44 2.4(7) .
C36 C40 C45 C44 -175.0(5) .
C43 C44 C46 O19 -170.6(5) .
C45 C44 C46 O19 9.6(7) .
C43 C44 C46 O18 11.8(8) .
C45 C44 C46 O18 -168.0(5) .
C37 C38 C47 C52 141.9(5) .
C39 C38 C47 C52 -35.0(8) .
C37 C38 C47 C48 -32.7(8) .
C39 C38 C47 C48 150.4(5) .
C52 C47 C48 C49 -0.3(9) .
C38 C47 C48 C49 174.7(6) .
C47 C48 C49 C50 -1.2(11) .
C48 C49 C50 O22 -176.7(7) .
C48 C49 C50 C51 1.7(11) .
O22 C50 C51 C52 177.6(6) .
C49 C50 C51 C52 -0.7(9) .
O22 C50 C51 C53 2.2(10) .
C49 C50 C51 C53 -176.0(6) .
C48 C47 C52 C51 1.4(8) .
C38 C47 C52 C51 -173.6(5) .
C50 C51 C52 C47 -0.9(9) .
C53 C51 C52 C47 174.6(5) .
C50 C51 C53 O21 5.0(8) .
C52 C51 C53 O21 -170.4(5) .
C50 C51 C53 O20 -177.5(6) .
C52 C51 C53 O20 7.2(8) .
O24 C54 C55 C56 -5.5(7) .
O23 C54 C55 C56 171.7(5) .
O24 C54 C55 C60 176.5(5) .
O23 C54 C55 C60 -6.4(7) .
C60 C55 C56 C57 1.7(8) .
C54 C55 C56 C57 -176.3(4) .
C55 C56 C57 C58 -3.1(7) .
C55 C56 C57 C61 173.7(5) .
C56 C57 C58 C59 1.6(8) .
C61 C57 C58 C59 -175.1(5) .
C57 C58 C59 C60 1.3(9) .
C58 C59 C60 O25 176.5(6) .
C58 C59 C60 C55 -2.7(9) .
C56 C55 C60 O25 -178.0(5) .
C54 C55 C60 O25 0.0(9) .
C56 C55 C60 C59 1.2(8) .
C54 C55 C60 C59 179.1(5) .
C56 C57 C61 C62 33.1(7) .
C58 C57 C61 C62 -150.3(5) .
C56 C57 C61 C66 -141.0(5) .
C58 C57 C61 C66 35.7(7) .
C66 C61 C62 C63 2.0(7) .
C57 C61 C62 C63 -172.3(4) .
C61 C62 C63 C64 -0.6(8) .
C61 C62 C63 C67 173.7(4) .
C62 C63 C64 C65 -0.4(8) .
C67 C63 C64 C65 -174.4(5) .
C63 C64 C65 C66 -0.1(7) .
C63 C64 C65 C74 174.0(5) .
C64 C65 C66 C61 1.6(7) .
C74 C65 C66 C61 -172.4(4) .
C62 C61 C66 C65 -2.6(7) .
C57 C61 C66 C65 171.8(4) .
C64 C63 C67 C68 -148.5(5) .
C62 C63 C67 C68 37.4(7) .
C64 C63 C67 C72 34.1(7) .
C62 C63 C67 C72 -140.0(5) .
C72 C67 C68 C69 5.2(8) .
C63 C67 C68 C69 -172.3(6) .
C67 C68 C69 C70 -5.7(10) .
C68 C69 C70 O26 -179.0(6) .
C68 C69 C70 C71 3.4(10) .
C69 C70 C71 C72 -0.8(8) .
O26 C70 C71 C72 -178.3(5) .
C69 C70 C71 C73 175.6(6) .
O26 C70 C71 C73 -2.0(9) .
C70 C71 C72 C67 0.7(8) .
C73 C71 C72 C67 -175.9(5) .
C68 C67 C72 C71 -2.9(8) .
C63 C67 C72 C71 174.8(5) .
C70 C71 C73 O28 173.4(5) .
C72 C71 C73 O28 -10.2(7) .
C70 C71 C73 O27 -5.9(8) .
C72 C71 C73 O27 170.5(5) .
C66 C65 C74 C79 32.6(8) .
C64 C65 C74 C79 -141.3(5) .
C66 C65 C74 C75 -150.8(5) .
C64 C65 C74 C75 35.2(7) .
C79 C74 C75 C76 -0.4(8) .
C65 C74 C75 C76 -177.2(5) .
C74 C75 C76 C77 3.6(10) .
C75 C76 C77 O31 175.7(6) .
C75 C76 C77 C78 -4.2(10) .
O31 C77 C78 C79 -178.4(5) .
C76 C77 C78 C79 1.6(8) .
O31 C77 C78 C80 0.2(9) .
C76 C77 C78 C80 -179.9(6) .
C75 C74 C79 C78 -2.2(8) .
C65 C74 C79 C78 174.5(5) .
C77 C78 C79 C74 1.7(8) .
C80 C78 C79 C74 -177.0(5) .
C79 C78 C80 O29 -6.1(7) .
C77 C78 C80 O29 175.3(5) .
C79 C78 C80 O30 168.9(5) .
C77 C78 C80 O30 -9.7(8) .
O32 C81 C82 C87 175.6(5) .
O33 C81 C82 C87 -5.6(8) .
O32 C81 C82 C83 -10.6(7) .
O33 C81 C82 C83 168.2(5) .
C87 C82 C83 C84 -1.3(8) .
C81 C82 C83 C84 -175.2(5) .
C82 C83 C84 C85 -1.1(7) .
C82 C83 C84 C88 175.9(5) .
C83 C84 C85 C86 1.4(7) .
C88 C84 C85 C86 -175.5(5) .
C84 C85 C86 C87 0.8(9) .
C83 C82 C87 O34 -178.9(5) .
C81 C82 C87 O34 -5.2(9) .
C83 C82 C87 C86 3.4(8) .
C81 C82 C87 C86 177.1(5) .
C85 C86 C87 O34 178.9(5) .
C85 C86 C87 C82 -3.2(9) .
C83 C84 C88 C89 34.9(7) .
C85 C84 C88 C89 -148.3(5) .
C83 C84 C88 C93 -140.4(5) .
C85 C84 C88 C93 36.5(7) .
C93 C88 C89 C90 1.1(7) .
C84 C88 C89 C90 -174.2(4) .
C88 C89 C90 C91 0.4(7) .
C88 C89 C90 C94 174.8(4) .
C89 C90 C91 C92 0.4(7) .
C94 C90 C91 C92 -173.9(4) .
C90 C91 C92 C93 -2.5(7) .
C90 C91 C92 C101 175.5(4) .
C91 C92 C93 C88 3.9(7) .
C101 C92 C93 C88 -174.2(4) .
C89 C88 C93 C92 -3.2(7) .
C84 C88 C93 C92 172.1(4) .
C91 C90 C94 C95 -149.0(5) .
C89 C90 C94 C95 36.9(7) .
C91 C90 C94 C99 33.4(7) .
C89 C90 C94 C99 -140.7(5) .
C99 C94 C95 C96 2.7(8) .
C90 C94 C95 C96 -175.0(5) .
C94 C95 C96 C97 -1.9(9) .
C95 C96 C97 O40 178.9(6) .
C95 C96 C97 C98 1.5(9) .
O40 C97 C98 C99 -179.2(5) .
C96 C97 C98 C99 -2.0(9) .
O40 C97 C98 C100 0.0(9) .
C96 C97 C98 C100 177.2(5) .
C97 C98 C99 C94 2.9(8) .
C100 C98 C99 C94 -176.3(5) .
C95 C94 C99 C98 -3.2(7) .
C90 C94 C99 C98 174.5(5) .
C99 C98 C100 O38 -10.5(7) .
C97 C98 C100 O38 170.3(5) .
C99 C98 C100 O39 170.7(5) .
C97 C98 C100 O39 -8.6(8) .
C91 C92 C101 C106 -142.2(5) .
C93 C92 C101 C106 35.9(7) .
C91 C92 C101 C102 32.6(8) .
C93 C92 C101 C102 -149.4(5) .
C106 C101 C102 C103 2.6(8) .
C92 C101 C102 C103 -172.6(6) .
C101 C102 C103 C104 -1.7(10) .
C102 C103 C104 O37 178.5(6) .
C102 C103 C104 C105 -1.1(10) .
O37 C104 C105 C106 -176.7(6) .
C103 C104 C105 C106 2.8(9) .
O37 C104 C105 C107 -4.3(10) .
C103 C104 C105 C107 175.2(5) .
C104 C105 C106 C101 -1.9(9) .
C107 C105 C106 C101 -174.4(5) .
C102 C101 C106 C105 -0.8(8) .
C92 C101 C106 C105 174.3(5) .
C106 C105 C107 O35 -9.3(8) .
C104 C105 C107 O35 178.2(5) .
C106 C105 C107 O36 168.0(5) .
C104 C105 C107 O36 -4.4(8) .
C19 C18 C108 O6 12.9(7) .
C17 C18 C108 O6 -172.5(5) .
C19 C18 C108 O7 -167.5(5) .
C17 C18 C108 O7 7.1(8) .
O4 C1 O3 Cu1 -8.8(8) .
C2 C1 O3 Cu1 173.2(4) .
O3 C1 O4 Cu2 10.9(8) .
C2 C1 O4 Cu2 -171.0(4) .
O7 C108 O6 Cu6 6.6(8) 1_545
C18 C108 O6 Cu6 -173.9(3) 1_545
O6 C108 O7 Cu5 -4.2(8) 1_545
C18 C108 O7 Cu5 176.3(3) 1_545
O10 C26 O9 Cu3 6.2(8) .
C24 C26 O9 Cu3 -172.5(3) .
O9 C26 O10 Cu4 -6.3(7) .
C24 C26 O10 Cu4 172.4(3) .
O15 C27 O14 Cu3 -9.3(7) .
C28 C27 O14 Cu3 168.7(3) .
O14 C27 O15 Cu4 9.4(8) .
C28 C27 O15 Cu4 -168.7(3) .
O19 C46 O18 Cu6 -4.2(7) .
C44 C46 O18 Cu6 173.2(3) .
O18 C46 O19 Cu5 5.0(8) .
C44 C46 O19 Cu5 -172.4(3) .
O21 C53 O20 Cu1 6.4(8) 1_554
C51 C53 O20 Cu1 -171.0(4) 1_554
O20 C53 O21 Cu2 -4.7(8) 1_554
C51 C53 O21 Cu2 172.6(4) 1_554
O24 C54 O23 Cu3 0.8(8) .
C55 C54 O23 Cu3 -176.1(3) .
O23 C54 O24 Cu4 -2.6(9) .
C55 C54 O24 Cu4 174.2(3) .
O28 C73 O27 Cu6 7.3(7) .
C71 C73 O27 Cu6 -173.4(3) .
O27 C73 O28 Cu5 -8.6(8) .
C71 C73 O28 Cu5 172.1(3) .
O30 C80 O29 Cu1 -3.7(8) 1_554
C78 C80 O29 Cu1 170.9(3) 1_554
O29 C80 O30 Cu2 3.6(7) 1_554
C78 C80 O30 Cu2 -171.1(3) 1_554
O33 C81 O32 Cu6 -6.6(8) .
C82 C81 O32 Cu6 172.1(4) .
O32 C81 O33 Cu5 6.4(8) .
C82 C81 O33 Cu5 -172.4(4) .
O36 C107 O35 Cu3 -7.4(8) 1_565
C105 C107 O35 Cu3 169.6(3) 1_565
O35 C107 O36 Cu4 4.9(8) 1_565
C105 C107 O36 Cu4 -172.2(3) 1_565
O39 C100 O38 Cu2 -10.5(8) 1_565
C98 C100 O38 Cu2 170.8(3) 1_565
O38 C100 O39 Cu1 10.2(7) 1_565
C98 C100 O39 Cu1 -171.0(3) 1_565
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 -0.009 -0.008 -0.006 8697 1200 ' '
