#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:38:19 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349958.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_4349958
loop_
_publ_author_name
'Wang, Yao'
'He, Minghui'
'Gao, Xiaoxia'
'Wang, Xia'
'Xu, Guohai'
'Zhang, Zhengyi'
'He, Yabing'
_publ_section_title
;
 A ligand conformation preorganization approach to construct a
 copper--hexacarboxylate framework with a novel topology for selective gas
 adsorption
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              263
_journal_paper_doi               10.1039/C8QI01225C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C297 H162 Cu24 O132'
_chemical_formula_weight         7367.22
_space_group_crystal_system      hexagonal
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-11-07 deposited with the CCDC.
2018-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   63.7383(15)
_cell_length_b                   63.7383(15)
_cell_length_c                   25.3645(7)
_cell_measurement_reflns_used    9929
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.01
_cell_measurement_theta_min      2.23
_cell_volume                     89240(4)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1101
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            352872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.338
_diffrn_reflns_theta_min         1.917
_exptl_absorpt_coefficient_mu    1.333
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_description       block
_exptl_crystal_F_000             22176
_refine_diff_density_max         2.338
_refine_diff_density_min         -1.904
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1204
_refine_ls_number_reflns         29233
_refine_ls_number_restraints     3472
_refine_ls_restrained_S_all      45.525
_refine_ls_R_factor_all          0.1370
_refine_ls_R_factor_gt           0.1174
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+850.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2795
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20851
_reflns_number_total             29233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi01225c2.cif
_cod_data_source_block           zjnu-100
_cod_original_cell_volume        89240(5)
_cod_database_code               4349958
_shelx_shelxl_version_number     2017/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-y, -x, -z'
'x-y, -y, -z'
'x, x-y, -z'
'y, x, -z'
'-x+y, y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -z'
'y, x, z'
'-x+y, y, z'
'-x, -x+y, z'
'-y, -x, z'
'x-y, -y, z'
'x, 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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.237496 0.474992 1.000000 0.1216(13) Uani 1 4 d DS TU P . .
Cu2 Cu 0.137691 0.275382 1.000000 0.0711(7) Uani 1 4 d DS TU P . .
Cu3 Cu 0.114201 0.228402 1.000000 0.0684(7) Uani 1 4 d DS TU P . .
Cu4 Cu 0.164691 0.164691 0.500000 0.0517(5) Uani 1 4 d S TU P . .
Cu5 Cu 0.122245 0.122245 0.500000 0.0569(6) Uani 1 4 d S TU P . .
Cu6 Cu 0.341006 0.476813 0.500000 0.0527(4) Uani 1 2 d S TU P . .
Cu7 Cu 0.335295 0.432689 0.500000 0.0543(4) Uani 1 2 d S TU P . .
Cu8 Cu 0.261775 0.523550 1.000000 0.1367(14) Uani 1 4 d DS TU P E .
Cu9 Cu 0.403252 0.596748 1.000000 0.0670(7) Uani 1 4 d S TU P . .
Cu10 Cu 0.427785 0.572215 1.000000 0.0598(6) Uani 1 4 d S TU P . .
Cu11 Cu 0.419590 0.419590 0.789386 0.0507(4) Uani 1 2 d S TU P . .
Cu12 Cu 0.390849 0.390849 0.714166 0.0514(4) Uani 1 2 d S TU P . .
Cu13 Cu 0.247970 0.334343 0.720246 0.0614(3) Uani 1 1 d . U . . .
Cu14 Cu 0.230018 0.350883 0.792193 0.0617(3) Uani 1 1 d . U . . .
O1 O 0.157163 0.314326 0.979992 0.093(4) Uiso 0.5 2 d DS U P . .
O2 O 0.196897 0.196897 0.500000 0.048(2) Uani 1 4 d DS TU P . .
O3 O 0.094615 0.189230 1.000000 0.056(2) Uani 1 4 d DS TU P . .
O4 O 0.088286 0.088286 0.500000 0.164(8) Uani 1 4 d S TU P . .
O5 O 0.260995 0.318346 0.665206 0.107(2) Uani 1 1 d D U . . .
O6 O 0.368553 0.368553 0.650823 0.089(3) Uani 1 2 d DS TU P . .
O7 O 0.441014 0.441014 0.853126 0.092(3) Uani 1 2 d DS TU P . .
O8 O 0.216331 0.366587 0.849065 0.123(3) Uani 1 1 d D U . . .
O9 O 0.447063 0.552937 1.000000 0.087(4) Uani 1 4 d S TU P . .
O10 O 0.384093 0.615907 1.000000 0.151(7) Uani 1 4 d S TU P . .
O11 O 0.345310 0.512107 0.500000 0.108(4) Uani 1 2 d S TU P . .
O12 O 0.329955 0.397056 0.519136 0.071(3) Uani 0.5 1 d . U P . .
O13 O 0.282239 0.564478 1.000000 0.187(6) Uani 1 4 d DS TU P . .
O14 O 0.217761 0.435522 1.000000 0.259(11) Uani 1 4 d DS TU P . .
O1_1 O 0.158161 0.158161 0.578359 0.0655(18) Uani 1 2 d DS TU P A .
O2_1 O 0.122816 0.122816 0.575916 0.0724(19) Uani 1 2 d DS TU P A .
O3_1 O 0.138428 0.231666 0.944243 0.0703(14) Uani 1 1 d . U . . .
O4_1 O 0.157015 0.271749 0.947334 0.0816(15) Uani 1 1 d . U . . .
O5_1 O 0.231360 0.304419 0.764727 0.0699(13) Uani 1 1 d . U . . .
O6_1 O 0.220094 0.321066 0.828654 0.0824(15) Uani 1 1 d . U . . .
C1_1 C 0.140106 0.140106 0.598881 0.067(2) Uani 1 2 d DS TU P . .
C2_1 C 0.139848 0.138008 0.658103 0.073(2) Uani 0.5 1 d DG U P A -1
C3_1 C 0.157016 0.157069 0.688338 0.070(2) Uani 0.5 1 d G U P A -1
H3_1 H 0.168468 0.171776 0.671833 0.083 Uiso 0.5 1 calc R U P B -1
C4_1 C 0.157427 0.154612 0.742721 0.074(3) Uani 0.5 1 d G U P A -1
C5_1 C 0.140671 0.133094 0.766870 0.083(3) Uani 0.5 1 d G U P A -1
H5_1 H 0.140953 0.131415 0.804039 0.100 Uiso 0.5 1 calc R U P C -1
C6_1 C 0.123504 0.114033 0.736636 0.088(3) Uani 0.5 1 d DG U P A -1
C7_1 C 0.123092 0.116489 0.682252 0.082(3) Uani 0.5 1 d G U P A -1
H7_1 H 0.111359 0.103462 0.661588 0.099 Uiso 0.5 1 calc R U P D -1
C22_1 C 0.105001 0.091209 0.763078 0.107(4) Uani 0.5 1 d D U P A -1
O8_1 O 0.089222 0.075061 0.735627 0.154(7) Uani 0.5 1 d D U P A -1
O7_1 O 0.104158 0.089256 0.810842 0.137(6) Uani 0.5 1 d D U P A -1
C8_1 C 0.176096 0.176096 0.775917 0.074(2) Uani 1 2 d S TU P . .
C9_1 C 0.174211 0.196169 0.789605 0.0686(18) Uani 1 1 d . U . . .
C10_1 C 0.192076 0.213971 0.820188 0.0654(16) Uani 1 1 d . U . . .
C11_1 C 0.212497 0.212497 0.835948 0.063(2) Uani 1 2 d S TU P . .
C12_1 C 0.232107 0.232107 0.872492 0.072(3) Uani 1 2 d S TU P . .
H12A_1 H 0.239354 0.247926 0.855032 0.108 Uiso 0.5 1 calc R U P . .
H12B_1 H 0.244713 0.227976 0.879753 0.108 Uiso 0.5 1 calc R U P . .
H12C_1 H 0.224603 0.232768 0.905706 0.108 Uiso 0.5 1 calc R U P . .
C13_1 C 0.152433 0.198606 0.772562 0.092(3) Uani 1 1 d . U . . .
H13A_1 H 0.154522 0.214051 0.785317 0.138 Uiso 1 1 calc R U . . .
H13B_1 H 0.137564 0.185225 0.787478 0.138 Uiso 1 1 calc R U . . .
H13C_1 H 0.151301 0.198099 0.734004 0.138 Uiso 1 1 calc R U . . .
C14_1 C 0.190414 0.235652 0.835609 0.0636(15) Uani 1 1 d . U . . .
C15_1 C 0.173809 0.233763 0.874149 0.0653(16) Uani 1 1 d . U . . .
H15_1 H 0.163241 0.218457 0.889630 0.078 Uiso 1 1 calc R U . . .
C16_1 C 0.172627 0.253715 0.889778 0.0651(16) Uani 1 1 d . U . . .
C17_1 C 0.188373 0.276433 0.868528 0.0672(16) Uani 1 1 d . U . . .
H17_1 H 0.187845 0.290279 0.880540 0.081 Uiso 1 1 calc R U . . .
C18_1 C 0.204854 0.278850 0.829762 0.0657(16) Uani 1 1 d . U . . .
C19_1 C 0.205931 0.258571 0.813914 0.0657(16) Uani 1 1 d . U . . .
H19_1 H 0.217385 0.260231 0.787894 0.079 Uiso 1 1 calc R U . . .
C20_1 C 0.154705 0.252112 0.930702 0.0675(17) Uani 1 1 d . U . . .
C21_1 C 0.220159 0.303229 0.804557 0.0683(18) Uani 1 1 d . U . . .
O1_2 O 0.259991 0.366598 0.687238 0.0748(14) Uani 1 1 d D U . . .
O2_2 O 0.241800 0.378528 0.745766 0.0874(15) Uani 1 1 d D U . . .
O3_2 O 0.315366 0.463288 0.553780 0.0694(14) Uani 1 1 d . U . . .
O4_2 O 0.311172 0.426116 0.553149 0.0775(15) Uani 1 1 d . U . . .
O5_2 O 0.266456 0.532912 0.929788 0.129(2) Uani 1 2 d DS TU P E .
O6_2 O 0.245873 0.491746 0.919662 0.125(2) Uani 1 2 d DS TU P . .
C1_2 C 0.254446 0.381496 0.705422 0.0721(18) Uani 1 1 d D U . . .
C2_2 C 0.261714 0.404104 0.675095 0.0731(17) Uani 1 1 d DG U . . .
C3_2 C 0.251794 0.418461 0.688537 0.0759(17) Uani 1 1 d G U . . .
H3_2 H 0.239824 0.413322 0.715364 0.091 Uiso 1 1 calc R U . . .
C4_2 C 0.259387 0.440337 0.662728 0.0772(17) Uani 1 1 d G U . . .
C5_2 C 0.276901 0.447856 0.623476 0.0709(16) Uani 1 1 d G U . . .
H5_2 H 0.282091 0.462807 0.605837 0.085 Uiso 1 1 calc R U . . .
C6_2 C 0.286822 0.433499 0.610033 0.0710(16) Uani 1 1 d G U . . .
C7_2 C 0.279229 0.411623 0.635842 0.0698(16) Uani 1 1 d G U . . .
H7_2 H 0.286009 0.401811 0.626654 0.084 Uiso 1 1 calc R U . . .
C8_2 C 0.246055 0.453897 0.676232 0.0788(18) Uani 1 1 d . U . . .
C9_2 C 0.256401 0.474954 0.704943 0.089(2) Uani 1 1 d . U . . .
C10_2 C 0.243046 0.486092 0.719735 0.102(2) Uani 1 2 d S TU P . .
C11_2 C 0.221633 0.443266 0.659443 0.082(2) Uani 1 2 d S TU P . .
C12_2 C 0.210455 0.420910 0.624669 0.088(3) Uani 1 2 d S TU P . .
H12A_2 H 0.192810 0.413778 0.624235 0.132 Uiso 0.5 1 calc R U P . .
H12B_2 H 0.214562 0.409067 0.638579 0.132 Uiso 0.5 1 calc R U P . .
H12C_2 H 0.216771 0.425441 0.588725 0.132 Uiso 0.5 1 calc R U P . .
C13_2 C 0.282001 0.486562 0.722485 0.106(3) Uani 1 1 d . U . . .
H13A_2 H 0.288661 0.476099 0.713471 0.159 Uiso 1 1 calc R U . . .
H13B_2 H 0.282806 0.489010 0.760738 0.159 Uiso 1 1 calc R U . . .
H13C_2 H 0.291448 0.502246 0.704835 0.159 Uiso 1 1 calc R U . . .
C14_2 C 0.254624 0.505412 0.753734 0.119(3) Uani 0.5 1 d G U P E -1
C15_2 C 0.270755 0.529168 0.739034 0.128(3) Uani 0.5 1 d DG U P E -1
H15_2 H 0.274539 0.533135 0.702870 0.154 Uiso 0.5 1 calc R U P F -1
C16_2 C 0.281349 0.547121 0.777246 0.139(4) Uani 0.5 1 d DG U P E -1
C17_2 C 0.275813 0.541317 0.830159 0.130(3) Uani 0.5 1 d DG U P E -1
H17_2 H 0.283054 0.553587 0.856276 0.156 Uiso 0.5 1 calc R U P G -1
C18_2 C 0.259682 0.517561 0.844860 0.129(3) Uani 0.5 1 d DG U P E -1
C19_2 C 0.249088 0.499608 0.806648 0.124(3) Uani 0.5 1 d G U P E -1
H19_2 H 0.238063 0.483372 0.816695 0.149 Uiso 0.5 1 calc R U P H -1
C22_2 C 0.297361 0.571484 0.762187 0.152(5) Uani 0.5 1 d D U P E -1
O7_2 O 0.308395 0.589679 0.788774 0.207(7) Uani 0.5 1 d D U P E -1
O8_2 O 0.305203 0.578049 0.718087 0.195(7) Uani 0.5 1 d D U P E -1
C20_2 C 0.306076 0.442302 0.568685 0.0675(17) Uani 1 1 d . U . . .
C21_2 C 0.257095 0.514190 0.904605 0.116(2) Uani 1 2 d DS TU P . .
O1_3 O 0.216723 0.322747 0.679335 0.0722(13) Uani 1 1 d . U . . .
O2_3 O 0.202331 0.333449 0.747588 0.0860(16) Uani 1 1 d . U . . .
O3_3 O 0.035041 0.181570 0.500000 0.0605(16) Uani 1 2 d S TU P . .
O4_3 O 0.035693 0.146630 0.500000 0.0636(17) Uani 1 2 d S TU P . .
C1_3 C 0.200932 0.325022 0.701582 0.0666(17) Uani 1 1 d . U . . .
C2_3 C 0.177860 0.318088 0.671784 0.0629(16) Uani 1 1 d . U . . .
C3_3 C 0.161952 0.323904 0.694909 0.064(2) Uani 1 2 d S TU P . .
H3_3 H 0.166084 0.332169 0.727762 0.076 Uiso 1 2 calc R U P . .
C4_3 C 0.171850 0.305794 0.623544 0.0573(16) Uani 1 1 d . U . . .
H4_3 H 0.182636 0.301509 0.607409 0.069 Uiso 1 1 calc R U . . .
C5_3 C 0.149934 0.299868 0.599287 0.0562(18) Uani 1 2 d S TU P . .
C6_3 C 0.143336 0.286672 0.547450 0.0541(18) Uani 1 2 d S TU P . .
C7_3 C 0.130415 0.260830 0.548479 0.0519(18) Uani 1 2 d S TU P . .
C8_3 C 0.150039 0.300078 0.500000 0.053(2) Uani 1 4 d S TU P . .
C9_3 C 0.163608 0.327216 0.500000 0.065(4) Uani 1 4 d S TU P . .
H9A_3 H 0.180104 0.333134 0.486968 0.098 Uiso 0.25 1 calc R U P . .
H9B_3 H 0.164290 0.333134 0.535975 0.098 Uiso 0.25 1 calc R U P . .
H9C_3 H 0.155308 0.333134 0.477057 0.098 Uiso 0.25 1 calc R U P . .
C10_3 C 0.123717 0.247434 0.599873 0.065(3) Uani 1 2 d S TU P . .
H10A_3 H 0.106279 0.235832 0.600358 0.097 Uiso 0.5 1 calc R U P . .
H10B_3 H 0.127821 0.258977 0.628929 0.097 Uiso 0.5 1 calc R U P . .
H10C_3 H 0.132671 0.238733 0.603939 0.097 Uiso 0.5 1 calc R U P . .
C11_3 C 0.124372 0.248744 0.500000 0.050(2) Uani 1 4 d S TU P . .
C12_3 C 0.110668 0.221336 0.500000 0.053(2) Uani 1 4 d S TU P . .
C13_3 C 0.085265 0.208622 0.500000 0.0533(19) Uani 1 2 d S TU P . .
H13_3 H 0.076573 0.217140 0.500000 0.064 Uiso 1 2 calc R U P . .
C14_3 C 0.072969 0.183549 0.500000 0.0546(19) Uani 1 2 d S TU P . .
C15_3 C 0.085391 0.170782 0.500000 0.056(2) Uani 1 4 d S TU P . .
H15_3 H 0.076785 0.153572 0.500000 0.067 Uiso 1 4 calc R U P . .
C16_3 C 0.045559 0.169189 0.500000 0.0531(19) Uani 1 2 d S TU P . .
O1_4 O 0.276546 0.349730 0.768089 0.0692(13) Uani 1 1 d . U . . .
O2_4 O 0.261967 0.364927 0.826563 0.0732(14) Uani 1 1 d . U . . .
O3_4 O 0.364703 0.389094 0.756010 0.0768(15) Uani 1 1 d . U . . .
O4_4 O 0.388499 0.413500 0.819614 0.0587(12) Uani 1 1 d . U . . .
O5_4 O 0.269166 0.477974 1.000000 0.092(2) Uani 1 2 d S TU P . .
O6_4 O 0.289378 0.518089 1.000000 0.099(2) Uani 1 2 d S TU P . .
O7_4 O 0.376073 0.561736 1.000000 0.0734(18) Uani 1 2 d S TU P . .
O8_4 O 0.396999 0.542246 1.000000 0.0695(17) Uani 1 2 d S TU P . .
C1_4 C 0.278179 0.362658 0.807172 0.0572(16) Uani 1 1 d . U . . .
C2_4 C 0.303148 0.377925 0.831645 0.0584(15) Uani 1 1 d . U . . .
C3_4 C 0.304988 0.389603 0.879094 0.0589(15) Uani 1 1 d . U . . .
H3_4 H 0.290732 0.387207 0.896383 0.071 Uiso 1 1 calc R U . . .
C4_4 C 0.327692 0.404880 0.901643 0.0571(14) Uani 1 1 d . U . . .
C6_4 C 0.348334 0.408100 0.875218 0.0564(14) Uani 1 1 d . U . . .
H6_4 H 0.363908 0.418556 0.889679 0.068 Uiso 1 1 calc R U . . .
C7_4 C 0.346318 0.396144 0.827907 0.0573(14) Uani 1 1 d . U . . .
C8_4 C 0.323154 0.380742 0.806641 0.0591(15) Uani 1 1 d . U . . .
H8_4 H 0.321575 0.372312 0.774666 0.071 Uiso 1 1 calc R U . . .
C9_4 C 0.329517 0.417154 0.952948 0.0582(15) Uani 1 1 d . U . . .
C10_4 C 0.368201 0.399753 0.799237 0.0594(16) Uani 1 1 d . U . . .
C11_4 C 0.331695 0.440513 0.952181 0.0577(15) Uani 1 1 d . U . . .
C12_4 C 0.328865 0.406099 1.000000 0.058(2) Uani 1 2 d S TU P . .
C13_4 C 0.332592 0.451708 1.000000 0.0614(19) Uani 1 2 d S TU P . .
C14_4 C 0.326572 0.381595 1.000000 0.064(3) Uani 1 2 d S TU P . .
H14A_4 H 0.310909 0.369773 0.984820 0.096 Uiso 0.5 1 calc R U P . .
H14B_4 H 0.327632 0.376904 1.036267 0.096 Uiso 0.5 1 calc R U P . .
H14C_4 H 0.339670 0.382036 0.978913 0.096 Uiso 0.5 1 calc R U P . .
C15_4 C 0.333185 0.475953 1.000000 0.0640(19) Uani 1 2 d S TU P . .
C16_4 C 0.332436 0.452670 0.900130 0.068(2) Uani 1 1 d . U . . .
H16A_4 H 0.334741 0.443836 0.871183 0.101 Uiso 1 1 calc R U . . .
H16B_4 H 0.345894 0.469426 0.900552 0.101 Uiso 1 1 calc R U . . .
H16C_4 H 0.317151 0.452588 0.895087 0.101 Uiso 1 1 calc R U . . .
C17_4 C 0.311655 0.476321 1.000000 0.0714(19) Uani 1 2 d S TU P E .
H17_4 H 0.296754 0.461413 1.000000 0.086 Uiso 1 2 calc R U P . .
C18_4 C 0.311267 0.497913 1.000000 0.0743(19) Uani 1 2 d S TU P . .
C19_4 C 0.332977 0.520156 1.000000 0.0699(19) Uani 1 2 d S TU P E .
H19_4 H 0.332999 0.535072 1.000000 0.084 Uiso 1 2 calc R U P . .
C20_4 C 0.354802 0.519553 1.000000 0.0686(19) Uani 1 2 d S TU P . .
C21_4 C 0.354830 0.497764 1.000000 0.0655(19) Uani 1 2 d S TU P E .
H21_4 H 0.369768 0.497830 1.000000 0.079 Uiso 1 2 calc R U P . .
C22_4 C 0.287510 0.497568 1.000000 0.081(2) Uani 1 2 d S TU P E .
C23_4 C 0.377738 0.543129 1.000000 0.070(2) Uani 1 2 d S TU P E .
O1_5 O 0.420884 0.396085 0.684140 0.0746(15) Uani 1 1 d D U . . .
O2_5 O 0.445908 0.420464 0.747009 0.0594(12) Uani 1 1 d D U . . .
O3_5 O 0.445732 0.360093 0.553215 0.0756(15) Uani 1 1 d . U . . .
O4_5 O 0.483289 0.365301 0.553676 0.0633(13) Uani 1 1 d . U . . .
O5_5 O 0.576142 0.423858 0.922826 0.0730(18) Uani 1 2 d S TU P . .
O6_5 O 0.596619 0.403381 0.924679 0.0773(19) Uani 1 2 d S TU P . .
O7_5 O 0.609643 0.390357 0.681891 0.164(4) Uani 1 2 d DS TU P . .
O8_5 O 0.619510 0.380490 0.759438 0.164(4) Uani 1 2 d DS TU P . .
C1_5 C 0.441141 0.407986 0.705289 0.0630(17) Uani 1 1 d D U . . .
C2_5 C 0.461497 0.407034 0.678590 0.0631(16) Uani 1 1 d D U . . .
C3_5 C 0.485619 0.420663 0.695230 0.0613(15) Uani 1 1 d . U . . .
H3_5 H 0.489607 0.431740 0.723629 0.074 Uiso 1 1 calc R U . . .
C4_5 C 0.503828 0.418230 0.670813 0.0611(15) Uani 1 1 d . U . . .
C5_5 C 0.497891 0.401602 0.630824 0.0606(15) Uani 1 1 d . U . . .
H5_5 H 0.510124 0.399406 0.614766 0.073 Uiso 1 1 calc R U . . .
C6_5 C 0.473783 0.387886 0.613744 0.0625(16) Uani 1 1 d . U . . .
C7_5 C 0.456357 0.391306 0.637376 0.0648(16) Uani 1 1 d . U . . .
H7_5 H 0.440180 0.382468 0.624730 0.078 Uiso 1 1 calc R U . . .
C8_5 C 0.529604 0.432961 0.688193 0.0602(15) Uani 1 1 d . U . . .
C9_5 C 0.540044 0.421352 0.715132 0.0656(17) Uani 1 1 d . U . . .
C10_5 C 0.543024 0.456976 0.674506 0.060(2) Uani 1 2 d S TU P . .
C11_5 C 0.564953 0.435047 0.728976 0.071(2) Uani 1 2 d S TU P . .
C12_5 C 0.525660 0.395666 0.730563 0.076(2) Uani 1 1 d . U . . .
H12A_5 H 0.510868 0.387673 0.709249 0.114 Uiso 1 1 calc R U . . .
H12B_5 H 0.521334 0.394556 0.767942 0.114 Uiso 1 1 calc R U . . .
H12C_5 H 0.535216 0.387693 0.724757 0.114 Uiso 1 1 calc R U . . .
C13_5 C 0.531379 0.468621 0.641456 0.069(3) Uani 1 2 d S TU P . .
H13A_5 H 0.542164 0.477706 0.612202 0.103 Uiso 0.5 1 calc R U P . .
H13B_5 H 0.528697 0.479652 0.663642 0.103 Uiso 0.5 1 calc R U P . .
H13C_5 H 0.515840 0.455941 0.627420 0.103 Uiso 0.5 1 calc R U P . .
C14_5 C 0.576452 0.423548 0.757880 0.077(2) Uani 1 2 d S TU P . .
C15_5 C 0.587093 0.412907 0.732342 0.089(2) Uani 1 2 d DS TU P . .
H15_5 H 0.587195 0.412805 0.694891 0.107 Uiso 1 2 calc R U P . .
C16_5 C 0.598129 0.401871 0.760328 0.098(2) Uani 1 2 d DS TU P . .
C17_5 C 0.576323 0.423677 0.813611 0.075(2) Uani 1 2 d S TU P . .
H17_5 H 0.568816 0.431184 0.831921 0.091 Uiso 1 2 calc R U P . .
C18_5 C 0.467568 0.369726 0.569491 0.0664(18) Uani 1 1 d . U . . .
C19_5 C 0.597717 0.402283 0.817212 0.087(2) Uani 1 2 d DS TU P . .
H19_5 H 0.605016 0.394984 0.837051 0.105 Uiso 1 2 calc R U P . .
C20_5 C 0.587088 0.412912 0.841643 0.079(2) Uani 1 2 d S TU P . .
C21_5 C 0.586583 0.413417 0.900603 0.078(2) Uani 1 2 d S TU P . .
C22_5 C 0.610159 0.389841 0.731086 0.115(3) Uani 1 2 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
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_4 Cu1 O5_4 170.2 20 .
O5_4 Cu1 O14 94.9 20 .
O5_4 Cu1 O14 94.9 . .
O5_4 Cu1 O6_2 88.0 20 16_557
O5_4 Cu1 O6_2 88.0 . 16_557
O14 Cu1 O6_2 114.4 . 16_557
O5_4 Cu1 O6_2 88.0 20 .
O5_4 Cu1 O6_2 88.0 . .
O14 Cu1 O6_2 114.4 . .
O6_2 Cu1 O6_2 131.2 16_557 .
O5_4 Cu1 Cu8 85.1 20 .
O5_4 Cu1 Cu8 85.1 . .
O14 Cu1 Cu8 180.0 . .
O6_2 Cu1 Cu8 65.6 16_557 .
O6_2 Cu1 Cu8 65.6 . .
O4_1 Cu2 O4_1 88.9 16_557 .
O4_1 Cu2 O4_1 167.9 16_557 20
O4_1 Cu2 O4_1 89.9 . 20
O4_1 Cu2 O4_1 89.9 16_557 11_557
O4_1 Cu2 O4_1 167.9 . 11_557
O4_1 Cu2 O4_1 88.9 20 11_557
O4_1 Cu2 O1 86.6 16_557 16_557
O4_1 Cu2 O1 105.3 . 16_557
O4_1 Cu2 O1 105.3 20 16_557
O4_1 Cu2 O1 86.6 11_557 16_557
O4_1 Cu2 O1 105.3 16_557 .
O4_1 Cu2 O1 86.6 . .
O4_1 Cu2 O1 86.6 20 .
O4_1 Cu2 O1 105.3 11_557 .
O1 Cu2 O1 26.6 16_557 .
O4_1 Cu2 Cu3 84.0 16_557 .
O4_1 Cu2 Cu3 84.0 . .
O4_1 Cu2 Cu3 84.0 20 .
O4_1 Cu2 Cu3 84.0 11_557 .
O1 Cu2 Cu3 166.7 16_557 .
O1 Cu2 Cu3 166.7 . .
O3_1 Cu3 O3_1 169.8 16_557 20
O3_1 Cu3 O3_1 90.6 16_557 11_557
O3_1 Cu3 O3_1 88.5 20 11_557
O3_1 Cu3 O3_1 88.5 16_557 .
O3_1 Cu3 O3_1 90.6 20 .
O3_1 Cu3 O3_1 169.8 11_557 .
O3_1 Cu3 O3 95.1 16_557 .
O3_1 Cu3 O3 95.1 20 .
O3_1 Cu3 O3 95.1 11_557 .
O3_1 Cu3 O3 95.1 . .
O3_1 Cu3 Cu2 84.9 16_557 .
O3_1 Cu3 Cu2 84.9 20 .
O3_1 Cu3 Cu2 84.9 11_557 .
O3_1 Cu3 Cu2 84.9 . .
O3 Cu3 Cu2 180.0 . .
O3_3 Cu4 O3_3 177.6 20 15_556
O3_3 Cu4 O1_1 89.8 20 .
O3_3 Cu4 O1_1 89.8 15_556 .
O3_3 Cu4 O1_1 89.8 20 16_556
O3_3 Cu4 O1_1 89.8 15_556 16_556
O1_1 Cu4 O1_1 156.3 . 16_556
O3_3 Cu4 O2 91.2 20 .
O3_3 Cu4 O2 91.2 15_556 .
O1_1 Cu4 O2 101.8 . .
O1_1 Cu4 O2 101.8 16_556 .
O3_3 Cu4 Cu5 88.8 20 .
O3_3 Cu4 Cu5 88.8 15_556 .
O1_1 Cu4 Cu5 78.2 . .
O1_1 Cu4 Cu5 78.2 16_556 .
O2 Cu4 Cu5 180.0 . .
O2_1 Cu5 O2_1 177.8 16_556 .
O2_1 Cu5 O4_3 89.8 16_556 20
O2_1 Cu5 O4_3 89.8 . 20
O2_1 Cu5 O4_3 89.8 16_556 15_556
O2_1 Cu5 O4_3 89.8 . 15_556
O4_3 Cu5 O4_3 156.1 20 15_556
O2_1 Cu5 O4 91.1 16_556 .
O2_1 Cu5 O4 91.1 . .
O4_3 Cu5 O4 101.9 20 .
O4_3 Cu5 O4 101.9 15_556 .
O2_1 Cu5 Cu4 88.9 16_556 .
O2_1 Cu5 Cu4 88.9 . .
O4_3 Cu5 Cu4 78.1 20 .
O4_3 Cu5 Cu4 78.1 15_556 .
O4 Cu5 Cu4 180.0 . .
O4_5 Cu6 O4_5 88.8 19 10_556
O4_5 Cu6 O3_2 167.9 19 16_556
O4_5 Cu6 O3_2 90.4 10_556 16_556
O4_5 Cu6 O3_2 90.4 19 .
O4_5 Cu6 O3_2 167.9 10_556 .
O3_2 Cu6 O3_2 87.9 16_556 .
O4_5 Cu6 O11 96.2 19 .
O4_5 Cu6 O11 96.2 10_556 .
O3_2 Cu6 O11 95.9 16_556 .
O3_2 Cu6 O11 95.9 . .
O4_5 Cu6 Cu7 84.1 19 .
O4_5 Cu6 Cu7 84.1 10_556 .
O3_2 Cu6 Cu7 83.8 16_556 .
O3_2 Cu6 Cu7 83.8 . .
O11 Cu6 Cu7 179.6 . .
O3_5 Cu7 O3_5 89.2 19 10_556
O3_5 Cu7 O4_2 168.3 19 16_556
O3_5 Cu7 O4_2 89.8 10_556 16_556
O3_5 Cu7 O4_2 89.8 19 .
O3_5 Cu7 O4_2 168.3 10_556 .
O4_2 Cu7 O4_2 88.8 16_556 .
O3_5 Cu7 O12 105.9 19 16_556
O3_5 Cu7 O12 87.7 10_556 16_556
O4_2 Cu7 O12 85.7 16_556 16_556
O4_2 Cu7 O12 103.8 . 16_556
O3_5 Cu7 O12 87.7 19 .
O3_5 Cu7 O12 105.9 10_556 .
O4_2 Cu7 O12 103.8 16_556 .
O4_2 Cu7 O12 85.7 . .
O12 Cu7 O12 25.8 16_556 .
O3_5 Cu7 Cu6 83.9 19 .
O3_5 Cu7 Cu6 83.9 10_556 .
O4_2 Cu7 Cu6 84.4 16_556 .
O4_2 Cu7 Cu6 84.4 . .
O12 Cu7 Cu6 167.1 16_556 .
O12 Cu7 Cu6 167.1 . .
O5_2 Cu8 O5_2 147.6 . 16_557
O5_2 Cu8 O6_4 92.5 . 20
O5_2 Cu8 O6_4 92.5 16_557 20
O5_2 Cu8 O6_4 92.5 . .
O5_2 Cu8 O6_4 92.5 16_557 .
O6_4 Cu8 O6_4 162.3 20 .
O5_2 Cu8 O13 73.8 . .
O5_2 Cu8 O13 73.8 16_557 .
O6_4 Cu8 O13 98.9 20 .
O6_4 Cu8 O13 98.9 . .
O5_2 Cu8 C21_2 28.2 . .
O5_2 Cu8 C21_2 175.9 16_557 .
O6_4 Cu8 C21_2 88.2 20 .
O6_4 Cu8 C21_2 88.2 . .
O13 Cu8 C21_2 102.1 . .
O5_2 Cu8 C21_2 175.9 . 16_557
O5_2 Cu8 C21_2 28.2 16_557 16_557
O6_4 Cu8 C21_2 88.2 20 16_557
O6_4 Cu8 C21_2 88.2 . 16_557
O13 Cu8 C21_2 102.1 . 16_557
C21_2 Cu8 C21_2 155.9 . 16_557
O5_2 Cu8 Cu1 106.2 . .
O5_2 Cu8 Cu1 106.2 16_557 .
O6_4 Cu8 Cu1 81.1 20 .
O6_4 Cu8 Cu1 81.1 . .
O13 Cu8 Cu1 180.0 . .
C21_2 Cu8 Cu1 77.9 . .
C21_2 Cu8 Cu1 77.9 16_557 .
O6_5 Cu9 O6_5 179.1 4_665 13_667
O6_5 Cu9 O7_4 89.9 4_665 7_667
O6_5 Cu9 O7_4 89.9 13_667 7_667
O6_5 Cu9 O7_4 89.9 4_665 .
O6_5 Cu9 O7_4 89.9 13_667 .
O7_4 Cu9 O7_4 155.4 7_667 .
O6_5 Cu9 O10 90.4 4_665 .
O6_5 Cu9 O10 90.4 13_667 .
O7_4 Cu9 O10 102.3 7_667 .
O7_4 Cu9 O10 102.3 . .
O6_5 Cu9 Cu10 89.6 4_665 .
O6_5 Cu9 Cu10 89.6 13_667 .
O7_4 Cu9 Cu10 77.7 7_667 .
O7_4 Cu9 Cu10 77.7 . .
O10 Cu9 Cu10 180.0 . .
O8_4 Cu10 O8_4 177.3 . 7_667
O8_4 Cu10 O5_5 89.7 . 4_665
O8_4 Cu10 O5_5 89.7 7_667 4_665
O8_4 Cu10 O5_5 89.7 . 13_667
O8_4 Cu10 O5_5 89.7 7_667 13_667
O5_5 Cu10 O5_5 155.0 4_665 13_667
O8_4 Cu10 O9 91.3 . .
O8_4 Cu10 O9 91.3 7_667 .
O5_5 Cu10 O9 102.5 4_665 .
O5_5 Cu10 O9 102.5 13_667 .
O8_4 Cu10 Cu9 88.7 . .
O8_4 Cu10 Cu9 88.7 7_667 .
O5_5 Cu10 Cu9 77.5 4_665 .
O5_5 Cu10 Cu9 77.5 13_667 .
O9 Cu10 Cu9 180.0 . .
O2_5 Cu11 O2_5 91.0 19 .
O2_5 Cu11 O4_4 88.7 19 .
O2_5 Cu11 O4_4 167.1 . .
O2_5 Cu11 O4_4 167.1 19 19
O2_5 Cu11 O4_4 88.7 . 19
O4_4 Cu11 O4_4 88.7 . 19
O2_5 Cu11 O7 97.6 19 .
O2_5 Cu11 O7 97.6 . .
O4_4 Cu11 O7 95.2 . .
O4_4 Cu11 O7 95.2 19 .
O2_5 Cu11 Cu12 84.9 19 .
O2_5 Cu11 Cu12 84.9 . .
O4_4 Cu11 Cu12 82.2 . .
O4_4 Cu11 Cu12 82.2 19 .
O7 Cu11 Cu12 176.3 . .
O1_5 Cu12 O1_5 90.5 19 .
O1_5 Cu12 O3_4 89.5 19 .
O1_5 Cu12 O3_4 168.7 . .
O1_5 Cu12 O3_4 168.7 19 19
O1_5 Cu12 O3_4 89.5 . 19
O3_4 Cu12 O3_4 88.4 . 19
O1_5 Cu12 O6 95.2 19 .
O1_5 Cu12 O6 95.2 . .
O3_4 Cu12 O6 96.1 . .
O3_4 Cu12 O6 96.1 19 .
O1_5 Cu12 Cu11 83.2 19 .
O1_5 Cu12 Cu11 83.2 . .
O3_4 Cu12 Cu11 85.6 . .
O3_4 Cu12 Cu11 85.6 19 .
O6 Cu12 Cu11 177.7 . .
O1_2 Cu13 O1_4 87.9 . .
O1_2 Cu13 O5_1 166.0 . .
O1_4 Cu13 O5_1 92.5 . .
O1_2 Cu13 O1_3 87.8 . .
O1_4 Cu13 O1_3 168.7 . .
O5_1 Cu13 O1_3 89.2 . .
O1_2 Cu13 O5 100.3 . .
O1_4 Cu13 O5 99.0 . .
O5_1 Cu13 O5 93.5 . .
O1_3 Cu13 O5 92.1 . .
O1_2 Cu13 Cu14 84.1 . .
O1_4 Cu13 Cu14 81.6 . .
O5_1 Cu13 Cu14 82.1 . .
O1_3 Cu13 Cu14 87.5 . .
O5 Cu13 Cu14 175.5 . .
O6_1 Cu14 O2_3 87.6 . .
O6_1 Cu14 O2_2 170.0 . .
O2_3 Cu14 O2_2 89.7 . .
O6_1 Cu14 O2_4 89.5 . .
O2_3 Cu14 O2_4 165.4 . .
O2_2 Cu14 O2_4 90.8 . .
O6_1 Cu14 O8 97.3 . .
O2_3 Cu14 O8 101.2 . .
O2_2 Cu14 O8 92.7 . .
O2_4 Cu14 O8 93.4 . .
O6_1 Cu14 Cu13 86.1 . .
O2_3 Cu14 Cu13 79.5 . .
O2_2 Cu14 Cu13 83.9 . .
O2_4 Cu14 Cu13 86.1 . .
O8 Cu14 Cu13 176.6 . .
O1 O1 Cu2 76.7 16_557 .
O12 O12 Cu7 77.1 16_556 .
C1_1 O1_1 Cu4 126.2 . .
C1_1 O2_1 Cu5 118.9 . .
C20_1 O3_1 Cu3 119.7 . .
C20_1 O4_1 Cu2 126.5 . .
C21_1 O5_1 Cu13 122.8 . .
C21_1 O6_1 Cu14 120.0 . .
O2_1 C1_1 O1_1 127.8 . .
O2_1 C1_1 C2_1 114.9 . .
O1_1 C1_1 C2_1 117.1 . .
C3_1 C2_1 C7_1 120.0 . .
C3_1 C2_1 C1_1 120.2 . .
C7_1 C2_1 C1_1 119.7 . .
C2_1 C3_1 C4_1 120.0 . .
C2_1 C3_1 H3_1 120.0 . .
C4_1 C3_1 H3_1 120.0 . .
C5_1 C4_1 C3_1 120.0 . .
C5_1 C4_1 C8_1 120.5 . .
C3_1 C4_1 C8_1 119.5 . .
C4_1 C5_1 C6_1 120.0 . .
C4_1 C5_1 H5_1 120.0 . .
C6_1 C5_1 H5_1 120.0 . .
C7_1 C6_1 C5_1 120.0 . .
C7_1 C6_1 C22_1 120.3 . .
C5_1 C6_1 C22_1 119.7 . .
C6_1 C7_1 C2_1 120.0 . .
C6_1 C7_1 H7_1 120.0 . .
C2_1 C7_1 H7_1 120.0 . .
O7_1 C22_1 O8_1 120.1 . .
O7_1 C22_1 C6_1 121.2 . .
O8_1 C22_1 C6_1 118.4 . .
C9_1 C8_1 C9_1 121.7 19 .
C9_1 C8_1 C4_1 113.3 19 .
C9_1 C8_1 C4_1 124.9 . .
C10_1 C9_1 C8_1 118.9 . .
C10_1 C9_1 C13_1 119.5 . .
C8_1 C9_1 C13_1 121.5 . .
C9_1 C10_1 C11_1 121.1 . .
C9_1 C10_1 C14_1 120.0 . .
C11_1 C10_1 C14_1 118.9 . .
C10_1 C11_1 C10_1 118.1 19 .
C10_1 C11_1 C12_1 120.9 19 .
C10_1 C11_1 C12_1 120.9 . .
C11_1 C12_1 H12A_1 109.5 . .
C11_1 C12_1 H12B_1 109.5 . .
H12A_1 C12_1 H12B_1 109.5 . .
C11_1 C12_1 H12C_1 109.5 . .
H12A_1 C12_1 H12C_1 109.5 . .
H12B_1 C12_1 H12C_1 109.5 . .
C11_1 C12_1 H12A_1 109.5 . 19
H12A_1 C12_1 H12A_1 57.7 . 19
H12B_1 C12_1 H12A_1 54.8 . 19
H12C_1 C12_1 H12A_1 141.0 . 19
C11_1 C12_1 H12B_1 109.5 . 19
H12A_1 C12_1 H12B_1 54.8 . 19
H12B_1 C12_1 H12B_1 141.0 . 19
H12C_1 C12_1 H12B_1 57.7 . 19
H12A_1 C12_1 H12B_1 109.5 19 19
C11_1 C12_1 H12C_1 109.5 . 19
H12A_1 C12_1 H12C_1 141.0 . 19
H12B_1 C12_1 H12C_1 57.7 . 19
H12C_1 C12_1 H12C_1 54.8 . 19
H12A_1 C12_1 H12C_1 109.5 19 19
H12B_1 C12_1 H12C_1 109.5 19 19
C9_1 C13_1 H13A_1 109.5 . .
C9_1 C13_1 H13B_1 109.5 . .
H13A_1 C13_1 H13B_1 109.5 . .
C9_1 C13_1 H13C_1 109.5 . .
H13A_1 C13_1 H13C_1 109.5 . .
H13B_1 C13_1 H13C_1 109.5 . .
C15_1 C14_1 C19_1 118.2 . .
C15_1 C14_1 C10_1 120.3 . .
C19_1 C14_1 C10_1 121.5 . .
C16_1 C15_1 C14_1 120.8 . .
C16_1 C15_1 H15_1 119.6 . .
C14_1 C15_1 H15_1 119.6 . .
C15_1 C16_1 C17_1 120.5 . .
C15_1 C16_1 C20_1 121.8 . .
C17_1 C16_1 C20_1 117.7 . .
C18_1 C17_1 C16_1 120.0 . .
C18_1 C17_1 H17_1 120.0 . .
C16_1 C17_1 H17_1 120.0 . .
C19_1 C18_1 C17_1 119.2 . .
C19_1 C18_1 C21_1 122.1 . .
C17_1 C18_1 C21_1 118.6 . .
C18_1 C19_1 C14_1 121.2 . .
C18_1 C19_1 H19_1 119.4 . .
C14_1 C19_1 H19_1 119.4 . .
O3_1 C20_1 O4_1 124.9 . .
O3_1 C20_1 C16_1 117.9 . .
O4_1 C20_1 C16_1 117.1 . .
O5_1 C21_1 O6_1 126.7 . .
O5_1 C21_1 C18_1 118.3 . .
O6_1 C21_1 C18_1 115.0 . .
C1_2 O1_2 Cu13 121.3 . .
C1_2 O2_2 Cu14 124.1 . .
C20_2 O3_2 Cu6 122.5 . .
C20_2 O4_2 Cu7 122.2 . .
C21_2 O5_2 Cu8 105.5 . .
C21_2 O6_2 Cu1 131.5 . .
O1_2 C1_2 O2_2 126.0 . .
O1_2 C1_2 C2_2 118.3 . .
O2_2 C1_2 C2_2 115.6 . .
C3_2 C2_2 C7_2 120.0 . .
C3_2 C2_2 C1_2 119.1 . .
C7_2 C2_2 C1_2 120.8 . .
C2_2 C3_2 C4_2 120.0 . .
C2_2 C3_2 H3_2 120.0 . .
C4_2 C3_2 H3_2 120.0 . .
C5_2 C4_2 C3_2 120.0 . .
C5_2 C4_2 C8_2 123.0 . .
C3_2 C4_2 C8_2 116.7 . .
C6_2 C5_2 C4_2 120.0 . .
C6_2 C5_2 H5_2 120.0 . .
C4_2 C5_2 H5_2 120.0 . .
C5_2 C6_2 C7_2 120.0 . .
C5_2 C6_2 C20_2 118.9 . .
C7_2 C6_2 C20_2 121.1 . .
C6_2 C7_2 C2_2 120.0 . .
C6_2 C7_2 H7_2 120.0 . .
C2_2 C7_2 H7_2 120.0 . .
C9_2 C8_2 C11_2 120.2 . .
C9_2 C8_2 C4_2 122.9 . .
C11_2 C8_2 C4_2 116.9 . .
C8_2 C9_2 C10_2 121.3 . .
C8_2 C9_2 C13_2 121.2 . .
C10_2 C9_2 C13_2 117.5 . .
C14_2 C10_2 C9_2 115.5 . .
C14_2 C10_2 C9_2 125.6 . 20
C9_2 C10_2 C9_2 118.3 . 20
C8_2 C11_2 C8_2 118.5 . 20
C8_2 C11_2 C12_2 120.8 . .
C8_2 C11_2 C12_2 120.8 20 .
C11_2 C12_2 H12A_2 109.5 . .
C11_2 C12_2 H12B_2 109.5 . .
H12A_2 C12_2 H12B_2 109.5 . .
C11_2 C12_2 H12C_2 109.5 . .
H12A_2 C12_2 H12C_2 109.5 . .
H12B_2 C12_2 H12C_2 109.5 . .
C11_2 C12_2 H12A_2 109.5 . 20
H12A_2 C12_2 H12A_2 132.6 . 20
H12B_2 C12_2 H12A_2 30.6 . 20
H12C_2 C12_2 H12A_2 81.4 . 20
C11_2 C12_2 H12B_2 109.5 . 20
H12A_2 C12_2 H12B_2 30.6 . 20
H12B_2 C12_2 H12B_2 81.4 . 20
H12C_2 C12_2 H12B_2 132.6 . 20
H12A_2 C12_2 H12B_2 109.5 20 20
C11_2 C12_2 H12C_2 109.5 . 20
H12A_2 C12_2 H12C_2 81.4 . 20
H12B_2 C12_2 H12C_2 132.6 . 20
H12C_2 C12_2 H12C_2 30.5 . 20
H12A_2 C12_2 H12C_2 109.5 20 20
H12B_2 C12_2 H12C_2 109.5 20 20
C9_2 C13_2 H13A_2 109.5 . .
C9_2 C13_2 H13B_2 109.5 . .
H13A_2 C13_2 H13B_2 109.5 . .
C9_2 C13_2 H13C_2 109.5 . .
H13A_2 C13_2 H13C_2 109.5 . .
H13B_2 C13_2 H13C_2 109.5 . .
C10_2 C14_2 C15_2 125.4 . .
C10_2 C14_2 C19_2 114.6 . .
C15_2 C14_2 C19_2 120.0 . .
C14_2 C15_2 C16_2 120.0 . .
C14_2 C15_2 H15_2 120.0 . .
C16_2 C15_2 H15_2 120.0 . .
C17_2 C16_2 C15_2 120.0 . .
C17_2 C16_2 C22_2 119.9 . .
C15_2 C16_2 C22_2 120.0 . .
C16_2 C17_2 C18_2 120.0 . .
C16_2 C17_2 H17_2 120.0 . .
C18_2 C17_2 H17_2 120.0 . .
C19_2 C18_2 C17_2 120.0 . .
C19_2 C18_2 C21_2 127.0 . .
C17_2 C18_2 C21_2 112.8 . .
C18_2 C19_2 C14_2 120.0 . .
C18_2 C19_2 H19_2 120.0 . .
C14_2 C19_2 H19_2 120.0 . .
O8_2 C22_2 O7_2 103.9 . .
O8_2 C22_2 C16_2 125.0 . .
O7_2 C22_2 C16_2 130.6 . .
O3_2 C20_2 O4_2 127.2 . .
O3_2 C20_2 C6_2 119.1 . .
O4_2 C20_2 C6_2 113.7 . .
O5_2 C21_2 O6_2 131.1 . .
O5_2 C21_2 C18_2 114.7 . .
O6_2 C21_2 C18_2 114.1 . .
O5_2 C21_2 Cu8 46.2 . .
O6_2 C21_2 Cu8 84.9 . .
C18_2 C21_2 Cu8 160.8 . .
C1_3 O1_3 Cu13 115.9 . .
C1_3 O2_3 Cu14 129.7 . .
C16_3 O3_3 Cu4 118.5 . 2
C16_3 O4_3 Cu5 127.8 . 2
O1_3 C1_3 O2_3 125.9 . .
O1_3 C1_3 C2_3 118.2 . .
O2_3 C1_3 C2_3 115.9 . .
C3_3 C2_3 C4_3 119.5 . .
C3_3 C2_3 C1_3 116.7 . .
C4_3 C2_3 C1_3 123.8 . .
C2_3 C3_3 C2_3 121.7 20 .
C2_3 C3_3 H3_3 119.1 20 .
C2_3 C3_3 H3_3 119.1 . .
C5_3 C4_3 C2_3 119.6 . .
C5_3 C4_3 H4_3 120.2 . .
C2_3 C4_3 H4_3 120.2 . .
C4_3 C5_3 C4_3 120.0 . 20
C4_3 C5_3 C6_3 120.0 . .
C4_3 C5_3 C6_3 120.0 20 .
C8_3 C6_3 C7_3 122.6 . .
C8_3 C6_3 C5_3 119.4 . .
C7_3 C6_3 C5_3 117.9 . .
C11_3 C7_3 C6_3 117.4 . .
C11_3 C7_3 C10_3 122.0 . .
C6_3 C7_3 C10_3 120.6 . .
C6_3 C8_3 C6_3 116.8 16_556 .
C6_3 C8_3 C9_3 121.6 16_556 .
C6_3 C8_3 C9_3 121.6 . .
C8_3 C9_3 H9A_3 109.5 . .
C8_3 C9_3 H9B_3 109.5 . .
H9A_3 C9_3 H9B_3 109.5 . .
C8_3 C9_3 H9C_3 109.5 . .
H9A_3 C9_3 H9C_3 109.5 . .
H9B_3 C9_3 H9C_3 109.5 . .
C8_3 C9_3 H9A_3 109.5 . 16_556
H9A_3 C9_3 H9A_3 39.4 . 16_556
H9B_3 C9_3 H9A_3 72.9 . 16_556
H9C_3 C9_3 H9A_3 137.2 . 16_556
C8_3 C9_3 H9A_3 109.5 . 20
H9A_3 C9_3 H9A_3 123.4 . 20
H9B_3 C9_3 H9A_3 94.2 . 20
H9C_3 C9_3 H9A_3 17.0 . 20
H9A_3 C9_3 H9A_3 141.0 16_556 20
C8_3 C9_3 H9A_3 109.5 . 11_556
H9A_3 C9_3 H9A_3 141.0 . 11_556
H9B_3 C9_3 H9A_3 56.3 . 11_556
H9C_3 C9_3 H9A_3 56.2 . 11_556
H9A_3 C9_3 H9A_3 123.4 16_556 11_556
H9A_3 C9_3 H9A_3 39.4 20 11_556
C8_3 C9_3 H9B_3 109.5 . 16_556
H9A_3 C9_3 H9B_3 72.9 . 16_556
H9B_3 C9_3 H9B_3 137.2 . 16_556
H9C_3 C9_3 H9B_3 39.4 . 16_556
H9A_3 C9_3 H9B_3 109.5 16_556 16_556
H9A_3 C9_3 H9B_3 56.2 20 16_556
H9A_3 C9_3 H9B_3 94.1 11_556 16_556
C8_3 C9_3 H9B_3 109.5 . 20
H9A_3 C9_3 H9B_3 94.2 . 20
H9B_3 C9_3 H9B_3 17.0 . 20
H9C_3 C9_3 H9B_3 123.4 . 20
H9A_3 C9_3 H9B_3 56.2 16_556 20
H9A_3 C9_3 H9B_3 109.5 20 20
H9A_3 C9_3 H9B_3 72.9 11_556 20
H9B_3 C9_3 H9B_3 141.0 16_556 20
C8_3 C9_3 H9B_3 109.5 . 11_556
H9A_3 C9_3 H9B_3 56.2 . 11_556
H9B_3 C9_3 H9B_3 141.0 . 11_556
H9C_3 C9_3 H9B_3 56.3 . 11_556
H9A_3 C9_3 H9B_3 94.1 16_556 11_556
H9A_3 C9_3 H9B_3 72.9 20 11_556
H9A_3 C9_3 H9B_3 109.5 11_556 11_556
H9B_3 C9_3 H9B_3 17.0 16_556 11_556
H9B_3 C9_3 H9B_3 137.2 20 11_556
C8_3 C9_3 H9C_3 109.5 . 16_556
H9A_3 C9_3 H9C_3 137.2 . 16_556
H9B_3 C9_3 H9C_3 39.4 . 16_556
H9C_3 C9_3 H9C_3 72.8 . 16_556
H9A_3 C9_3 H9C_3 109.5 16_556 16_556
H9A_3 C9_3 H9C_3 56.2 20 16_556
H9A_3 C9_3 H9C_3 17.0 11_556 16_556
H9B_3 C9_3 H9C_3 109.4 16_556 16_556
H9B_3 C9_3 H9C_3 56.3 20 16_556
H9B_3 C9_3 H9C_3 123.4 11_556 16_556
C8_3 C9_3 H9C_3 109.5 . 20
H9A_3 C9_3 H9C_3 17.0 . 20
H9B_3 C9_3 H9C_3 123.4 . 20
H9C_3 C9_3 H9C_3 94.2 . 20
H9A_3 C9_3 H9C_3 56.2 16_556 20
H9A_3 C9_3 H9C_3 109.5 20 20
H9A_3 C9_3 H9C_3 137.2 11_556 20
H9B_3 C9_3 H9C_3 56.2 16_556 20
H9B_3 C9_3 H9C_3 109.5 20 20
H9B_3 C9_3 H9C_3 39.4 11_556 20
H9C_3 C9_3 H9C_3 141.0 16_556 20
C8_3 C9_3 H9C_3 109.5 . 11_556
H9A_3 C9_3 H9C_3 56.3 . 11_556
H9B_3 C9_3 H9C_3 56.2 . 11_556
H9C_3 C9_3 H9C_3 141.0 . 11_556
H9A_3 C9_3 H9C_3 17.0 16_556 11_556
H9A_3 C9_3 H9C_3 137.2 20 11_556
H9A_3 C9_3 H9C_3 109.5 11_556 11_556
H9B_3 C9_3 H9C_3 123.4 16_556 11_556
H9B_3 C9_3 H9C_3 39.4 20 11_556
H9B_3 C9_3 H9C_3 109.5 11_556 11_556
H9C_3 C9_3 H9C_3 94.2 16_556 11_556
H9C_3 C9_3 H9C_3 72.9 20 11_556
C7_3 C10_3 H10A_3 109.5 . .
C7_3 C10_3 H10B_3 109.5 . .
H10A_3 C10_3 H10B_3 109.5 . .
C7_3 C10_3 H10C_3 109.5 . .
H10A_3 C10_3 H10C_3 109.5 . .
H10B_3 C10_3 H10C_3 109.5 . .
C7_3 C10_3 H10A_3 109.5 . 20
H10A_3 C10_3 H10A_3 98.4 . 20
H10B_3 C10_3 H10A_3 119.8 . 20
H10C_3 C10_3 H10A_3 12.5 . 20
C7_3 C10_3 H10B_3 109.5 . 20
H10A_3 C10_3 H10B_3 119.8 . 20
H10B_3 C10_3 H10B_3 12.5 . 20
H10C_3 C10_3 H10B_3 98.4 . 20
H10A_3 C10_3 H10B_3 109.5 20 20
C7_3 C10_3 H10C_3 109.5 . 20
H10A_3 C10_3 H10C_3 12.4 . 20
H10B_3 C10_3 H10C_3 98.4 . 20
H10C_3 C10_3 H10C_3 119.8 . 20
H10A_3 C10_3 H10C_3 109.5 20 20
H10B_3 C10_3 H10C_3 109.5 20 20
C7_3 C11_3 C7_3 123.0 . 16_556
C7_3 C11_3 C12_3 118.5 . .
C7_3 C11_3 C12_3 118.5 16_556 .
C13_3 C12_3 C13_3 119.9 . 20
C13_3 C12_3 C11_3 120.0 . .
C13_3 C12_3 C11_3 120.0 20 .
C14_3 C13_3 C12_3 119.4 . .
C14_3 C13_3 H13_3 120.3 . .
C12_3 C13_3 H13_3 120.3 . .
C13_3 C14_3 C15_3 121.1 . .
C13_3 C14_3 C16_3 120.9 . .
C15_3 C14_3 C16_3 118.0 . .
C14_3 C15_3 C14_3 119.1 . 20
C14_3 C15_3 H15_3 120.5 . .
C14_3 C15_3 H15_3 120.5 20 .
O4_3 C16_3 O3_3 126.8 . .
O4_3 C16_3 C14_3 117.4 . .
O3_3 C16_3 C14_3 115.7 . .
C1_4 O1_4 Cu13 123.9 . .
C1_4 O2_4 Cu14 120.9 . .
C10_4 O3_4 Cu12 122.4 . .
C10_4 O4_4 Cu11 124.1 . .
C22_4 O5_4 Cu1 121.6 . .
C22_4 O6_4 Cu8 124.1 . .
C23_4 O7_4 Cu9 128.1 . .
C23_4 O8_4 Cu10 119.1 . .
O2_4 C1_4 O1_4 126.8 . .
O2_4 C1_4 C2_4 116.0 . .
O1_4 C1_4 C2_4 117.2 . .
C8_4 C2_4 C3_4 120.9 . .
C8_4 C2_4 C1_4 120.6 . .
C3_4 C2_4 C1_4 118.5 . .
C2_4 C3_4 C4_4 120.5 . .
C2_4 C3_4 H3_4 119.7 . .
C4_4 C3_4 H3_4 119.7 . .
C6_4 C4_4 C3_4 118.4 . .
C6_4 C4_4 C9_4 121.4 . .
C3_4 C4_4 C9_4 120.2 . .
C7_4 C6_4 C4_4 120.7 . .
C7_4 C6_4 H6_4 119.7 . .
C4_4 C6_4 H6_4 119.7 . .
C6_4 C7_4 C8_4 119.3 . .
C6_4 C7_4 C10_4 121.0 . .
C8_4 C7_4 C10_4 119.7 . .
C2_4 C8_4 C7_4 120.2 . .
C2_4 C8_4 H8_4 119.9 . .
C7_4 C8_4 H8_4 119.9 . .
C12_4 C9_4 C11_4 120.6 . .
C12_4 C9_4 C4_4 120.9 . .
C11_4 C9_4 C4_4 118.5 . .
O3_4 C10_4 O4_4 125.6 . .
O3_4 C10_4 C7_4 116.5 . .
O4_4 C10_4 C7_4 117.8 . .
C13_4 C11_4 C9_4 118.7 . .
C13_4 C11_4 C16_4 120.8 . .
C9_4 C11_4 C16_4 120.4 . .
C9_4 C12_4 C9_4 120.3 16_557 .
C9_4 C12_4 C14_4 119.8 16_557 .
C9_4 C12_4 C14_4 119.8 . .
C11_4 C13_4 C11_4 121.0 . 16_557
C11_4 C13_4 C15_4 119.5 . .
C11_4 C13_4 C15_4 119.5 16_557 .
C12_4 C14_4 H14A_4 109.5 . .
C12_4 C14_4 H14B_4 109.5 . .
H14A_4 C14_4 H14B_4 109.5 . .
C12_4 C14_4 H14C_4 109.5 . .
H14A_4 C14_4 H14C_4 109.5 . .
H14B_4 C14_4 H14C_4 109.5 . .
C12_4 C14_4 H14A_4 109.5 . 16_557
H14A_4 C14_4 H14A_4 46.3 . 16_557
H14B_4 C14_4 H14A_4 66.2 . 16_557
H14C_4 C14_4 H14A_4 139.7 . 16_557
C12_4 C14_4 H14B_4 109.5 . 16_557
H14A_4 C14_4 H14B_4 66.2 . 16_557
H14B_4 C14_4 H14B_4 139.7 . 16_557
H14C_4 C14_4 H14B_4 46.3 . 16_557
H14A_4 C14_4 H14B_4 109.5 16_557 16_557
C12_4 C14_4 H14C_4 109.5 . 16_557
H14A_4 C14_4 H14C_4 139.7 . 16_557
H14B_4 C14_4 H14C_4 46.3 . 16_557
H14C_4 C14_4 H14C_4 66.2 . 16_557
H14A_4 C14_4 H14C_4 109.5 16_557 16_557
H14B_4 C14_4 H14C_4 109.5 16_557 16_557
C17_4 C15_4 C21_4 118.8 . .
C17_4 C15_4 C13_4 119.6 . .
C21_4 C15_4 C13_4 121.6 . .
C11_4 C16_4 H16A_4 109.5 . .
C11_4 C16_4 H16B_4 109.5 . .
H16A_4 C16_4 H16B_4 109.5 . .
C11_4 C16_4 H16C_4 109.5 . .
H16A_4 C16_4 H16C_4 109.5 . .
H16B_4 C16_4 H16C_4 109.5 . .
C15_4 C17_4 C18_4 121.7 . .
C15_4 C17_4 H17_4 119.1 . .
C18_4 C17_4 H17_4 119.1 . .
C17_4 C18_4 C19_4 120.3 . .
C17_4 C18_4 C22_4 120.2 . .
C19_4 C18_4 C22_4 119.5 . .
C18_4 C19_4 C20_4 117.4 . .
C18_4 C19_4 H19_4 121.3 . .
C20_4 C19_4 H19_4 121.3 . .
C21_4 C20_4 C19_4 121.4 . .
C21_4 C20_4 C23_4 121.3 . .
C19_4 C20_4 C23_4 117.3 . .
C15_4 C21_4 C20_4 120.3 . .
C15_4 C21_4 H21_4 119.8 . .
C20_4 C21_4 H21_4 119.8 . .
O5_4 C22_4 O6_4 128.0 . .
O5_4 C22_4 C18_4 117.5 . .
O6_4 C22_4 C18_4 114.6 . .
O7_4 C23_4 O8_4 126.5 . .
O7_4 C23_4 C20_4 117.1 . .
O8_4 C23_4 C20_4 116.4 . .
C1_5 O1_5 Cu12 124.9 . .
C1_5 O2_5 Cu11 120.3 . .
C18_5 O3_5 Cu7 122.8 . 19
C18_5 O4_5 Cu6 122.4 . 19
C21_5 O5_5 Cu10 128.6 . 13_667
C21_5 O6_5 Cu9 119.3 . 13_667
O1_5 C1_5 O2_5 126.4 . .
O1_5 C1_5 C2_5 116.0 . .
O2_5 C1_5 C2_5 117.7 . .
C7_5 C2_5 C3_5 118.1 . .
C7_5 C2_5 C1_5 118.8 . .
C3_5 C2_5 C1_5 123.1 . .
C4_5 C3_5 C2_5 121.0 . .
C4_5 C3_5 H3_5 119.5 . .
C2_5 C3_5 H3_5 119.5 . .
C5_5 C4_5 C3_5 119.4 . .
C5_5 C4_5 C8_5 119.6 . .
C3_5 C4_5 C8_5 121.0 . .
C4_5 C5_5 C6_5 120.1 . .
C4_5 C5_5 H5_5 120.0 . .
C6_5 C5_5 H5_5 120.0 . .
C7_5 C6_5 C5_5 119.2 . .
C7_5 C6_5 C18_5 121.4 . .
C5_5 C6_5 C18_5 119.4 . .
C2_5 C7_5 C6_5 122.2 . .
C2_5 C7_5 H7_5 118.9 . .
C6_5 C7_5 H7_5 118.9 . .
C10_5 C8_5 C9_5 121.2 . .
C10_5 C8_5 C4_5 120.1 . .
C9_5 C8_5 C4_5 118.5 . .
C8_5 C9_5 C11_5 118.5 . .
C8_5 C9_5 C12_5 121.5 . .
C11_5 C9_5 C12_5 120.0 . .
C8_5 C10_5 C8_5 120.6 . 22_665
C8_5 C10_5 C13_5 119.7 . .
C8_5 C10_5 C13_5 119.7 22_665 .
C9_5 C11_5 C9_5 119.9 22_665 .
C9_5 C11_5 C14_5 120.0 22_665 .
C9_5 C11_5 C14_5 120.0 . .
C9_5 C12_5 H12A_5 109.5 . .
C9_5 C12_5 H12B_5 109.5 . .
H12A_5 C12_5 H12B_5 109.5 . .
C9_5 C12_5 H12C_5 109.5 . .
H12A_5 C12_5 H12C_5 109.5 . .
H12B_5 C12_5 H12C_5 109.5 . .
C10_5 C13_5 H13A_5 109.5 . .
C10_5 C13_5 H13B_5 109.5 . .
H13A_5 C13_5 H13B_5 109.5 . .
C10_5 C13_5 H13C_5 109.5 . .
H13A_5 C13_5 H13C_5 109.5 . .
H13B_5 C13_5 H13C_5 109.5 . .
C10_5 C13_5 H13A_5 109.5 . 22_665
H13A_5 C13_5 H13A_5 80.5 . 22_665
H13B_5 C13_5 H13A_5 133.2 . 22_665
H13C_5 C13_5 H13A_5 31.5 . 22_665
C10_5 C13_5 H13B_5 109.5 . 22_665
H13A_5 C13_5 H13B_5 133.2 . 22_665
H13B_5 C13_5 H13B_5 31.5 . 22_665
H13C_5 C13_5 H13B_5 80.5 . 22_665
H13A_5 C13_5 H13B_5 109.5 22_665 22_665
C10_5 C13_5 H13C_5 109.5 . 22_665
H13A_5 C13_5 H13C_5 31.5 . 22_665
H13B_5 C13_5 H13C_5 80.5 . 22_665
H13C_5 C13_5 H13C_5 133.2 . 22_665
H13A_5 C13_5 H13C_5 109.5 22_665 22_665
H13B_5 C13_5 H13C_5 109.5 22_665 22_665
C15_5 C14_5 C17_5 119.5 . .
C15_5 C14_5 C11_5 121.1 . .
C17_5 C14_5 C11_5 119.4 . .
C14_5 C15_5 C16_5 120.9 . .
C14_5 C15_5 H15_5 119.5 . .
C16_5 C15_5 H15_5 119.5 . .
C15_5 C16_5 C19_5 118.4 . .
C15_5 C16_5 C22_5 120.6 . .
C19_5 C16_5 C22_5 121.0 . .
C20_5 C17_5 C14_5 120.3 . .
C20_5 C17_5 H17_5 119.8 . .
C14_5 C17_5 H17_5 119.8 . .
O4_5 C18_5 O3_5 126.8 . .
O4_5 C18_5 C6_5 118.8 . .
O3_5 C18_5 C6_5 114.4 . .
C20_5 C19_5 C16_5 119.6 . .
C20_5 C19_5 H19_5 120.2 . .
C16_5 C19_5 H19_5 120.2 . .
C19_5 C20_5 C17_5 121.3 . .
C19_5 C20_5 C21_5 120.0 . .
C17_5 C20_5 C21_5 118.8 . .
O6_5 C21_5 O5_5 125.1 . .
O6_5 C21_5 C20_5 116.7 . .
O5_5 C21_5 C20_5 118.2 . .
O7_5 C22_5 O8_5 127.5 . .
O7_5 C22_5 C16_5 116.6 . .
O8_5 C22_5 C16_5 116.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O5_4 1.9305 20
Cu1 O5_4 1.9306 .
Cu1 O14 2.1787 .
Cu1 O6_2 2.2377 16_557
Cu1 O6_2 2.2378 .
Cu1 Cu8 2.6803 .
Cu2 O4_1 1.9078 16_557
Cu2 O4_1 1.9080 .
Cu2 O4_1 1.9082 20
Cu2 O4_1 1.9082 11_557
Cu2 O1 2.2086 16_557
Cu2 O1 2.2088 .
Cu2 Cu3 2.5932 .
Cu3 O3_1 2.0264 16_557
Cu3 O3_1 2.0264 20
Cu3 O3_1 2.0264 11_557
Cu3 O3_1 2.0265 .
Cu3 O3 2.1623 .
Cu4 O3_3 1.9347 20
Cu4 O3_3 1.9347 15_556
Cu4 O1_1 2.0306 .
Cu4 O1_1 2.0308 16_556
Cu4 O2 2.0528 .
Cu4 Cu5 2.7054 .
Cu5 O2_1 1.9258 16_556
Cu5 O2_1 1.9259 .
Cu5 O4_3 2.0137 20
Cu5 O4_3 2.0137 15_556
Cu5 O4 2.1645 .
Cu6 O4_5 1.9449 19
Cu6 O4_5 1.9449 10_556
Cu6 O3_2 1.9661 16_556
Cu6 O3_2 1.9662 .
Cu6 O11 2.1257 .
Cu6 Cu7 2.6492 .
Cu7 O3_5 1.9228 19
Cu7 O3_5 1.9228 10_556
Cu7 O4_2 1.9268 16_556
Cu7 O4_2 1.9269 .
Cu7 O12 2.1764 16_556
Cu7 O12 2.1764 .
Cu8 O5_2 1.8544 .
Cu8 O5_2 1.8544 16_557
Cu8 O6_4 1.9566 20
Cu8 O6_4 1.9568 .
Cu8 O13 2.2592 .
Cu8 C21_2 2.4742 .
Cu8 C21_2 2.4743 16_557
Cu9 O6_5 1.9104 4_665
Cu9 O6_5 1.9104 13_667
Cu9 O7_4 2.0285 7_667
Cu9 O7_4 2.0286 .
Cu9 O10 2.1151 .
Cu9 Cu10 2.7084 .
Cu10 O8_4 1.9367 .
Cu10 O8_4 1.9369 7_667
Cu10 O5_5 2.0048 4_665
Cu10 O5_5 2.0048 13_667
Cu10 O9 2.1282 .
Cu11 O2_5 1.9695 19
Cu11 O2_5 1.9695 .
Cu11 O4_4 1.9739 .
Cu11 O4_4 1.9740 19
Cu11 O7 2.1162 .
Cu11 Cu12 2.6450 .
Cu12 O1_5 1.9279 19
Cu12 O1_5 1.9280 .
Cu12 O3_4 1.9313 .
Cu12 O3_4 1.9314 19
Cu12 O6 2.1450 .
Cu13 O1_2 1.9848 .
Cu13 O1_4 1.9914 .
Cu13 O5_1 2.0031 .
Cu13 O1_3 2.0292 .
Cu13 O5 2.1270 .
Cu13 Cu14 2.6377 .
Cu14 O6_1 1.9144 .
Cu14 O2_3 1.9152 .
Cu14 O2_2 1.9319 .
Cu14 O2_4 1.9711 .
Cu14 O8 2.1719 .
O1 O1 1.0149 16_557
O12 O12 0.9707 16_556
O1_1 C1_1 1.2630 .
O2_1 C1_1 1.2465 .
O3_1 C20_1 1.2412 .
O4_1 C20_1 1.2577 .
O5_1 C21_1 1.2174 .
O6_1 C21_1 1.2926 .
C1_1 C2_1 1.5074 .
C2_1 C3_1 1.3900 .
C2_1 C7_1 1.3900 .
C3_1 C4_1 1.3900 .
C3_1 H3_1 0.9500 .
C4_1 C5_1 1.3900 .
C4_1 C8_1 1.5397 .
C5_1 C6_1 1.3900 .
C5_1 H5_1 0.9500 .
C6_1 C7_1 1.3900 .
C6_1 C22_1 1.4971 .
C7_1 H7_1 0.9500 .
C22_1 O7_1 1.2163 .
C22_1 O8_1 1.2331 .
C8_1 C9_1 1.3876 19
C8_1 C9_1 1.3877 .
C9_1 C10_1 1.3762 .
C9_1 C13_1 1.5341 .
C10_1 C11_1 1.4089 .
C10_1 C14_1 1.4901 .
C11_1 C12_1 1.5561 .
C12_1 H12A_1 0.9800 .
C12_1 H12B_1 0.9800 .
C12_1 H12C_1 0.9800 .
C12_1 H12A_1 0.9799 19
C12_1 H12B_1 0.9801 19
C12_1 H12C_1 0.9800 19
C13_1 H13A_1 0.9800 .
C13_1 H13B_1 0.9800 .
C13_1 H13C_1 0.9800 .
C14_1 C15_1 1.4010 .
C14_1 C19_1 1.4036 .
C15_1 C16_1 1.3696 .
C15_1 H15_1 0.9500 .
C16_1 C17_1 1.3933 .
C16_1 C20_1 1.5087 .
C17_1 C18_1 1.3900 .
C17_1 H17_1 0.9500 .
C18_1 C19_1 1.3877 .
C18_1 C21_1 1.5030 .
C19_1 H19_1 0.9500 .
O1_2 C1_2 1.2550 .
O2_2 C1_2 1.2570 .
O3_2 C20_2 1.2209 .
O4_2 C20_2 1.2885 .
O5_2 C21_2 1.2149 .
O6_2 C21_2 1.2964 .
C1_2 C2_2 1.4884 .
C2_2 C3_2 1.3900 .
C2_2 C7_2 1.3900 .
C3_2 C4_2 1.3900 .
C3_2 H3_2 0.9500 .
C4_2 C5_2 1.3900 .
C4_2 C8_2 1.5235 .
C5_2 C6_2 1.3900 .
C5_2 H5_2 0.9500 .
C6_2 C7_2 1.3900 .
C6_2 C20_2 1.4941 .
C7_2 H7_2 0.9500 .
C8_2 C9_2 1.3717 .
C8_2 C11_2 1.4173 .
C9_2 C10_2 1.4049 .
C9_2 C13_2 1.4834 .
C10_2 C14_2 1.3769 .
C11_2 C12_2 1.5168 .
C12_2 H12A_2 0.9800 .
C12_2 H12B_2 0.9800 .
C12_2 H12C_2 0.9800 .
C12_2 H12A_2 0.9800 20
C12_2 H12B_2 0.9801 20
C12_2 H12C_2 0.9800 20
C13_2 H13A_2 0.9800 .
C13_2 H13B_2 0.9800 .
C13_2 H13C_2 0.9800 .
C14_2 C15_2 1.3900 .
C14_2 C19_2 1.3900 .
C15_2 C16_2 1.3900 .
C15_2 H15_2 0.9500 .
C16_2 C17_2 1.3900 .
C16_2 C22_2 1.4192 .
C17_2 C18_2 1.3900 .
C17_2 H17_2 0.9500 .
C18_2 C19_2 1.3900 .
C18_2 C21_2 1.5279 .
C19_2 H19_2 0.9500 .
C22_2 O8_2 1.2112 .
C22_2 O7_2 1.2160 .
O1_3 C1_3 1.2241 .
O2_3 C1_3 1.2690 .
O3_3 C16_3 1.2654 .
O4_3 C16_3 1.2485 .
C1_3 C2_3 1.5097 .
C2_3 C3_3 1.3731 .
C2_3 C4_3 1.3992 .
C3_3 H3_3 0.9500 .
C4_3 C5_3 1.3946 .
C4_3 H4_3 0.9500 .
C5_3 C6_3 1.5031 .
C6_3 C8_3 1.4128 .
C6_3 C7_3 1.4267 .
C7_3 C11_3 1.3990 .
C7_3 C10_3 1.4987 .
C8_3 C9_3 1.4980 .
C9_3 H9A_3 0.9800 .
C9_3 H9B_3 0.9800 .
C9_3 H9C_3 0.9800 .
C9_3 H9A_3 0.9801 16_556
C9_3 H9A_3 0.9801 20
C9_3 H9A_3 0.9801 11_556
C9_3 H9B_3 0.9800 16_556
C9_3 H9B_3 0.9800 20
C9_3 H9B_3 0.9800 11_556
C9_3 H9C_3 0.9803 16_556
C9_3 H9C_3 0.9799 20
C9_3 H9C_3 0.9799 11_556
C10_3 H10A_3 0.9800 .
C10_3 H10B_3 0.9800 .
C10_3 H10C_3 0.9800 .
C10_3 H10A_3 0.9801 20
C10_3 H10B_3 0.9801 20
C10_3 H10C_3 0.9799 20
C11_3 C12_3 1.5129 .
C12_3 C13_3 1.4022 .
C12_3 C13_3 1.4026 20
C13_3 C14_3 1.3841 .
C13_3 H13_3 0.9500 .
C14_3 C15_3 1.3905 .
C14_3 C16_3 1.5136 .
C15_3 H15_3 0.9500 .
O1_4 C1_4 1.2597 .
O2_4 C1_4 1.2166 .
O3_4 C10_4 1.2498 .
O4_4 C10_4 1.2550 .
O5_4 C22_4 1.2110 .
O6_4 C22_4 1.2527 .
O7_4 C23_4 1.2424 .
O8_4 C23_4 1.2568 .
C1_4 C2_4 1.5220 .
C2_4 C8_4 1.3533 .
C2_4 C3_4 1.3889 .
C3_4 C4_4 1.4001 .
C3_4 H3_4 0.9500 .
C4_4 C6_4 1.3973 .
C4_4 C9_4 1.4926 .
C6_4 C7_4 1.3926 .
C6_4 H6_4 0.9500 .
C7_4 C8_4 1.4089 .
C7_4 C10_4 1.4854 .
C8_4 H8_4 0.9500 .
C9_4 C12_4 1.3760 .
C9_4 C11_4 1.4247 .
C11_4 C13_4 1.3938 .
C11_4 C16_4 1.5196 .
C12_4 C14_4 1.4941 .
C13_4 C15_4 1.5268 .
C14_4 H14A_4 0.9800 .
C14_4 H14B_4 0.9800 .
C14_4 H14C_4 0.9800 .
C14_4 H14A_4 0.9801 16_557
C14_4 H14B_4 0.9800 16_557
C14_4 H14C_4 0.9800 16_557
C15_4 C17_4 1.3842 .
C15_4 C21_4 1.3849 .
C16_4 H16A_4 0.9800 .
C16_4 H16B_4 0.9800 .
C16_4 H16C_4 0.9800 .
C17_4 C18_4 1.3888 .
C17_4 H17_4 0.9500 .
C18_4 C19_4 1.4011 .
C18_4 C22_4 1.5034 .
C19_4 C20_4 1.4107 .
C19_4 H19_4 0.9500 .
C20_4 C21_4 1.3897 .
C20_4 C23_4 1.4827 .
C21_4 H21_4 0.9500 .
O1_5 C1_5 1.2453 .
O2_5 C1_5 1.2661 .
O3_5 C18_5 1.2767 .
O4_5 C18_5 1.2358 .
O5_5 C21_5 1.2831 .
O6_5 C21_5 1.2651 .
O7_5 C22_5 1.2491 .
O8_5 C22_5 1.2581 .
C1_5 C2_5 1.4914 .
C2_5 C7_5 1.3699 .
C2_5 C3_5 1.4004 .
C3_5 C4_5 1.3909 .
C3_5 H3_5 0.9500 .
C4_5 C5_5 1.3763 .
C4_5 C8_5 1.4942 .
C5_5 C6_5 1.4035 .
C5_5 H5_5 0.9500 .
C6_5 C7_5 1.3721 .
C6_5 C18_5 1.5159 .
C7_5 H7_5 0.9500 .
C8_5 C10_5 1.3733 .
C8_5 C9_5 1.3963 .
C9_5 C11_5 1.4213 .
C9_5 C12_5 1.4741 .
C10_5 C13_5 1.5348 .
C11_5 C14_5 1.4660 .
C12_5 H12A_5 0.9800 .
C12_5 H12B_5 0.9800 .
C12_5 H12C_5 0.9800 .
C13_5 H13A_5 0.9800 .
C13_5 H13B_5 0.9800 .
C13_5 H13C_5 0.9800 .
C13_5 H13A_5 0.9799 22_665
C13_5 H13B_5 0.9801 22_665
C13_5 H13C_5 0.9801 22_665
C14_5 C15_5 1.3415 .
C14_5 C17_5 1.4137 .
C15_5 C16_5 1.4101 .
C15_5 H15_5 0.9500 .
C16_5 C19_5 1.4436 .
C16_5 C22_5 1.5212 .
C17_5 C20_5 1.3849 .
C17_5 H17_5 0.9500 .
C19_5 C20_5 1.3270 .
C19_5 H19_5 0.9500 .
C20_5 C21_5 1.4965 .
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
_geom_torsion_site_symmetry_4
Cu5 O2_1 C1_1 O1_1 0.0 . .
Cu5 O2_1 C1_1 C2_1 -175.7 . .
Cu4 O1_1 C1_1 O2_1 0.0 . .
Cu4 O1_1 C1_1 C2_1 175.7 . .
O2_1 C1_1 C2_1 C3_1 -174.5 . .
O1_1 C1_1 C2_1 C3_1 9.3 . .
O2_1 C1_1 C2_1 C7_1 8.6 . .
O1_1 C1_1 C2_1 C7_1 -167.7 . .
C7_1 C2_1 C3_1 C4_1 0.0 . .
C1_1 C2_1 C3_1 C4_1 -176.9 . .
C2_1 C3_1 C4_1 C5_1 0.0 . .
C2_1 C3_1 C4_1 C8_1 -178.4 . .
C3_1 C4_1 C5_1 C6_1 0.0 . .
C8_1 C4_1 C5_1 C6_1 178.4 . .
C4_1 C5_1 C6_1 C7_1 0.0 . .
C4_1 C5_1 C6_1 C22_1 -178.0 . .
C5_1 C6_1 C7_1 C2_1 0.0 . .
C22_1 C6_1 C7_1 C2_1 178.0 . .
C3_1 C2_1 C7_1 C6_1 0.0 . .
C1_1 C2_1 C7_1 C6_1 176.9 . .
C7_1 C6_1 C22_1 O7_1 -175.6 . .
C5_1 C6_1 C22_1 O7_1 2.4 . .
C7_1 C6_1 C22_1 O8_1 -1.7 . .
C5_1 C6_1 C22_1 O8_1 176.3 . .
C5_1 C4_1 C8_1 C9_1 82.0 . 19
C3_1 C4_1 C8_1 C9_1 -99.6 . 19
C5_1 C4_1 C8_1 C9_1 -100.7 . .
C3_1 C4_1 C8_1 C9_1 77.7 . .
C9_1 C8_1 C9_1 C10_1 -3.9 19 .
C4_1 C8_1 C9_1 C10_1 179.1 . .
C9_1 C8_1 C9_1 C13_1 177.6 19 .
C4_1 C8_1 C9_1 C13_1 0.6 . .
C8_1 C9_1 C10_1 C11_1 2.4 . .
C13_1 C9_1 C10_1 C11_1 -179.1 . .
C8_1 C9_1 C10_1 C14_1 -179.7 . .
C13_1 C9_1 C10_1 C14_1 -1.2 . .
C9_1 C10_1 C11_1 C10_1 -0.9 . 19
C14_1 C10_1 C11_1 C10_1 -178.9 . 19
C9_1 C10_1 C11_1 C12_1 -177.4 . .
C14_1 C10_1 C11_1 C12_1 4.7 . .
C9_1 C10_1 C14_1 C15_1 73.9 . .
C11_1 C10_1 C14_1 C15_1 -108.2 . .
C9_1 C10_1 C14_1 C19_1 -108.8 . .
C11_1 C10_1 C14_1 C19_1 69.1 . .
C19_1 C14_1 C15_1 C16_1 0.6 . .
C10_1 C14_1 C15_1 C16_1 178.0 . .
C14_1 C15_1 C16_1 C17_1 -1.6 . .
C14_1 C15_1 C16_1 C20_1 179.2 . .
C15_1 C16_1 C17_1 C18_1 2.4 . .
C20_1 C16_1 C17_1 C18_1 -178.4 . .
C16_1 C17_1 C18_1 C19_1 -2.1 . .
C16_1 C17_1 C18_1 C21_1 175.1 . .
C17_1 C18_1 C19_1 C14_1 1.2 . .
C21_1 C18_1 C19_1 C14_1 -175.9 . .
C15_1 C14_1 C19_1 C18_1 -0.4 . .
C10_1 C14_1 C19_1 C18_1 -177.8 . .
Cu3 O3_1 C20_1 O4_1 -3.4 . .
Cu3 O3_1 C20_1 C16_1 178.9 . .
Cu2 O4_1 C20_1 O3_1 4.0 . .
Cu2 O4_1 C20_1 C16_1 -178.3 . .
C15_1 C16_1 C20_1 O3_1 -10.9 . .
C17_1 C16_1 C20_1 O3_1 169.9 . .
C15_1 C16_1 C20_1 O4_1 171.2 . .
C17_1 C16_1 C20_1 O4_1 -8.0 . .
Cu13 O5_1 C21_1 O6_1 -11.2 . .
Cu13 O5_1 C21_1 C18_1 169.6 . .
Cu14 O6_1 C21_1 O5_1 19.7 . .
Cu14 O6_1 C21_1 C18_1 -161.0 . .
C19_1 C18_1 C21_1 O5_1 9.8 . .
C17_1 C18_1 C21_1 O5_1 -167.3 . .
C19_1 C18_1 C21_1 O6_1 -169.5 . .
C17_1 C18_1 C21_1 O6_1 13.4 . .
O5_2 Cu8 O5_2 C21_2 180.0 16_557 .
O6_4 Cu8 O5_2 C21_2 -81.5 20 .
O6_4 Cu8 O5_2 C21_2 81.5 . .
O13 Cu8 O5_2 C21_2 180.0 . .
Cu1 Cu8 O5_2 C21_2 0.0 . .
Cu13 O1_2 C1_2 O2_2 2.2 . .
Cu13 O1_2 C1_2 C2_2 -173.0 . .
Cu14 O2_2 C1_2 O1_2 4.9 . .
Cu14 O2_2 C1_2 C2_2 -179.8 . .
O1_2 C1_2 C2_2 C3_2 167.3 . .
O2_2 C1_2 C2_2 C3_2 -8.3 . .
O1_2 C1_2 C2_2 C7_2 -16.4 . .
O2_2 C1_2 C2_2 C7_2 168.0 . .
C7_2 C2_2 C3_2 C4_2 0.0 . .
C1_2 C2_2 C3_2 C4_2 176.3 . .
C2_2 C3_2 C4_2 C5_2 0.0 . .
C2_2 C3_2 C4_2 C8_2 174.7 . .
C3_2 C4_2 C5_2 C6_2 0.0 . .
C8_2 C4_2 C5_2 C6_2 -174.3 . .
C4_2 C5_2 C6_2 C7_2 0.0 . .
C4_2 C5_2 C6_2 C20_2 -178.4 . .
C5_2 C6_2 C7_2 C2_2 0.0 . .
C20_2 C6_2 C7_2 C2_2 178.4 . .
C3_2 C2_2 C7_2 C6_2 0.0 . .
C1_2 C2_2 C7_2 C6_2 -176.2 . .
C5_2 C4_2 C8_2 C9_2 -76.6 . .
C3_2 C4_2 C8_2 C9_2 108.9 . .
C5_2 C4_2 C8_2 C11_2 105.8 . .
C3_2 C4_2 C8_2 C11_2 -68.7 . .
C11_2 C8_2 C9_2 C10_2 1.9 . .
C4_2 C8_2 C9_2 C10_2 -175.6 . .
C11_2 C8_2 C9_2 C13_2 -179.4 . .
C4_2 C8_2 C9_2 C13_2 3.1 . .
C8_2 C9_2 C10_2 C14_2 172.4 . .
C13_2 C9_2 C10_2 C14_2 -6.3 . .
C8_2 C9_2 C10_2 C9_2 0.8 . 20
C13_2 C9_2 C10_2 C9_2 -178.0 . 20
C9_2 C8_2 C11_2 C8_2 -4.5 . 20
C4_2 C8_2 C11_2 C8_2 173.1 . 20
C9_2 C8_2 C11_2 C12_2 176.0 . .
C4_2 C8_2 C11_2 C12_2 -6.4 . .
C9_2 C10_2 C14_2 C15_2 84.1 . .
C9_2 C10_2 C14_2 C15_2 -105.0 20 .
C9_2 C10_2 C14_2 C19_2 -95.7 . .
C9_2 C10_2 C14_2 C19_2 75.2 20 .
C10_2 C14_2 C15_2 C16_2 -179.8 . .
C19_2 C14_2 C15_2 C16_2 0.0 . .
C14_2 C15_2 C16_2 C17_2 0.0 . .
C14_2 C15_2 C16_2 C22_2 -178.5 . .
C15_2 C16_2 C17_2 C18_2 0.0 . .
C22_2 C16_2 C17_2 C18_2 178.5 . .
C16_2 C17_2 C18_2 C19_2 0.0 . .
C16_2 C17_2 C18_2 C21_2 176.0 . .
C17_2 C18_2 C19_2 C14_2 0.0 . .
C21_2 C18_2 C19_2 C14_2 -175.4 . .
C10_2 C14_2 C19_2 C18_2 179.8 . .
C15_2 C14_2 C19_2 C18_2 0.0 . .
C17_2 C16_2 C22_2 O8_2 172.3 . .
C15_2 C16_2 C22_2 O8_2 -9.3 . .
C17_2 C16_2 C22_2 O7_2 1.5 . .
C15_2 C16_2 C22_2 O7_2 180.0 . .
Cu6 O3_2 C20_2 O4_2 0.5 . .
Cu6 O3_2 C20_2 C6_2 179.5 . .
Cu7 O4_2 C20_2 O3_2 -1.1 . .
Cu7 O4_2 C20_2 C6_2 179.8 . .
C5_2 C6_2 C20_2 O3_2 11.6 . .
C7_2 C6_2 C20_2 O3_2 -166.8 . .
C5_2 C6_2 C20_2 O4_2 -169.3 . .
C7_2 C6_2 C20_2 O4_2 12.3 . .
Cu8 O5_2 C21_2 O6_2 0.0 . .
Cu8 O5_2 C21_2 C18_2 -177.6 . .
Cu1 O6_2 C21_2 O5_2 0.0 . .
Cu1 O6_2 C21_2 C18_2 177.6 . .
Cu1 O6_2 C21_2 Cu8 0.0 . .
C19_2 C18_2 C21_2 O5_2 -174.0 . .
C17_2 C18_2 C21_2 O5_2 10.3 . .
C19_2 C18_2 C21_2 O6_2 7.9 . .
C17_2 C18_2 C21_2 O6_2 -167.7 . .
C19_2 C18_2 C21_2 Cu8 -179.2 . .
C17_2 C18_2 C21_2 Cu8 5.1 . .
Cu13 O1_3 C1_3 O2_3 -1.4 . .
Cu13 O1_3 C1_3 C2_3 176.4 . .
Cu14 O2_3 C1_3 O1_3 13.5 . .
Cu14 O2_3 C1_3 C2_3 -164.4 . .
O1_3 C1_3 C2_3 C3_3 -171.4 . .
O2_3 C1_3 C2_3 C3_3 6.6 . .
O1_3 C1_3 C2_3 C4_3 10.2 . .
O2_3 C1_3 C2_3 C4_3 -171.8 . .
C4_3 C2_3 C3_3 C2_3 -0.4 . 20
C1_3 C2_3 C3_3 C2_3 -178.8 . 20
C3_3 C2_3 C4_3 C5_3 0.8 . .
C1_3 C2_3 C4_3 C5_3 179.1 . .
C2_3 C4_3 C5_3 C4_3 -1.2 . 20
C2_3 C4_3 C5_3 C6_3 180.0 . .
C4_3 C5_3 C6_3 C8_3 -90.6 . .
C4_3 C5_3 C6_3 C8_3 90.6 20 .
C4_3 C5_3 C6_3 C7_3 89.4 . .
C4_3 C5_3 C6_3 C7_3 -89.4 20 .
C8_3 C6_3 C7_3 C11_3 0.0 . .
C5_3 C6_3 C7_3 C11_3 180.0 . .
C8_3 C6_3 C7_3 C10_3 180.0 . .
C5_3 C6_3 C7_3 C10_3 0.0 . .
C7_3 C6_3 C8_3 C6_3 0.0 . 16_556
C5_3 C6_3 C8_3 C6_3 -180.0 . 16_556
C7_3 C6_3 C8_3 C9_3 180.0 . .
C5_3 C6_3 C8_3 C9_3 0.0 . .
C6_3 C7_3 C11_3 C7_3 0.0 . 16_556
C10_3 C7_3 C11_3 C7_3 180.0 . 16_556
C6_3 C7_3 C11_3 C12_3 180.0 . .
C10_3 C7_3 C11_3 C12_3 0.0 . .
C7_3 C11_3 C12_3 C13_3 90.0 . .
C7_3 C11_3 C12_3 C13_3 -90.0 16_556 .
C7_3 C11_3 C12_3 C13_3 -90.0 . 20
C7_3 C11_3 C12_3 C13_3 90.0 16_556 20
C13_3 C12_3 C13_3 C14_3 0.0 20 .
C11_3 C12_3 C13_3 C14_3 180.0 . .
C12_3 C13_3 C14_3 C15_3 0.0 . .
C12_3 C13_3 C14_3 C16_3 180.0 . .
C13_3 C14_3 C15_3 C14_3 0.0 . 20
C16_3 C14_3 C15_3 C14_3 180.0 . 20
Cu5 O4_3 C16_3 O3_3 0.0 2 .
Cu5 O4_3 C16_3 C14_3 180.0 2 .
Cu4 O3_3 C16_3 O4_3 0.0 2 .
Cu4 O3_3 C16_3 C14_3 180.0 2 .
C13_3 C14_3 C16_3 O4_3 180.0 . .
C15_3 C14_3 C16_3 O4_3 0.0 . .
C13_3 C14_3 C16_3 O3_3 0.0 . .
C15_3 C14_3 C16_3 O3_3 180.0 . .
Cu14 O2_4 C1_4 O1_4 -7.8 . .
Cu14 O2_4 C1_4 C2_4 169.5 . .
Cu13 O1_4 C1_4 O2_4 11.7 . .
Cu13 O1_4 C1_4 C2_4 -165.6 . .
O2_4 C1_4 C2_4 C8_4 -166.0 . .
O1_4 C1_4 C2_4 C8_4 11.6 . .
O2_4 C1_4 C2_4 C3_4 11.6 . .
O1_4 C1_4 C2_4 C3_4 -170.8 . .
C8_4 C2_4 C3_4 C4_4 1.0 . .
C1_4 C2_4 C3_4 C4_4 -176.5 . .
C2_4 C3_4 C4_4 C6_4 0.2 . .
C2_4 C3_4 C4_4 C9_4 -179.3 . .
C3_4 C4_4 C6_4 C7_4 -0.8 . .
C9_4 C4_4 C6_4 C7_4 178.7 . .
C4_4 C6_4 C7_4 C8_4 0.2 . .
C4_4 C6_4 C7_4 C10_4 179.1 . .
C3_4 C2_4 C8_4 C7_4 -1.6 . .
C1_4 C2_4 C8_4 C7_4 175.9 . .
C6_4 C7_4 C8_4 C2_4 1.0 . .
C10_4 C7_4 C8_4 C2_4 -178.0 . .
C6_4 C4_4 C9_4 C12_4 -90.7 . .
C3_4 C4_4 C9_4 C12_4 88.7 . .
C6_4 C4_4 C9_4 C11_4 89.9 . .
C3_4 C4_4 C9_4 C11_4 -90.6 . .
Cu12 O3_4 C10_4 O4_4 3.5 . .
Cu12 O3_4 C10_4 C7_4 -178.1 . .
Cu11 O4_4 C10_4 O3_4 -4.2 . .
Cu11 O4_4 C10_4 C7_4 177.3 . .
C6_4 C7_4 C10_4 O3_4 -177.1 . .
C8_4 C7_4 C10_4 O3_4 1.8 . .
C6_4 C7_4 C10_4 O4_4 1.5 . .
C8_4 C7_4 C10_4 O4_4 -179.6 . .
C12_4 C9_4 C11_4 C13_4 -1.5 . .
C4_4 C9_4 C11_4 C13_4 177.9 . .
C12_4 C9_4 C11_4 C16_4 179.9 . .
C4_4 C9_4 C11_4 C16_4 -0.7 . .
C11_4 C9_4 C12_4 C9_4 2.1 . 16_557
C4_4 C9_4 C12_4 C9_4 -177.2 . 16_557
C11_4 C9_4 C12_4 C14_4 180.0 . .
C4_4 C9_4 C12_4 C14_4 0.7 . .
C9_4 C11_4 C13_4 C11_4 0.8 . 16_557
C16_4 C11_4 C13_4 C11_4 179.4 . 16_557
C9_4 C11_4 C13_4 C15_4 -175.9 . .
C16_4 C11_4 C13_4 C15_4 2.8 . .
C11_4 C13_4 C15_4 C17_4 88.4 . .
C11_4 C13_4 C15_4 C17_4 -88.4 16_557 .
C11_4 C13_4 C15_4 C21_4 -91.6 . .
C11_4 C13_4 C15_4 C21_4 91.6 16_557 .
C21_4 C15_4 C17_4 C18_4 0.0 . .
C13_4 C15_4 C17_4 C18_4 180.0 . .
C15_4 C17_4 C18_4 C19_4 0.0 . .
C15_4 C17_4 C18_4 C22_4 180.0 . .
C17_4 C18_4 C19_4 C20_4 0.0 . .
C22_4 C18_4 C19_4 C20_4 180.0 . .
C18_4 C19_4 C20_4 C21_4 0.0 . .
C18_4 C19_4 C20_4 C23_4 180.0 . .
C17_4 C15_4 C21_4 C20_4 0.0 . .
C13_4 C15_4 C21_4 C20_4 180.0 . .
C19_4 C20_4 C21_4 C15_4 0.0 . .
C23_4 C20_4 C21_4 C15_4 180.0 . .
Cu1 O5_4 C22_4 O6_4 0.0 . .
Cu1 O5_4 C22_4 C18_4 180.0 . .
Cu8 O6_4 C22_4 O5_4 0.0 . .
Cu8 O6_4 C22_4 C18_4 180.0 . .
C17_4 C18_4 C22_4 O5_4 0.0 . .
C19_4 C18_4 C22_4 O5_4 180.0 . .
C17_4 C18_4 C22_4 O6_4 180.0 . .
C19_4 C18_4 C22_4 O6_4 0.0 . .
Cu9 O7_4 C23_4 O8_4 0.0 . .
Cu9 O7_4 C23_4 C20_4 180.0 . .
Cu10 O8_4 C23_4 O7_4 0.0 . .
Cu10 O8_4 C23_4 C20_4 180.0 . .
C21_4 C20_4 C23_4 O7_4 180.0 . .
C19_4 C20_4 C23_4 O7_4 0.0 . .
C21_4 C20_4 C23_4 O8_4 0.0 . .
C19_4 C20_4 C23_4 O8_4 180.0 . .
Cu12 O1_5 C1_5 O2_5 -7.1 . .
Cu12 O1_5 C1_5 C2_5 172.2 . .
Cu11 O2_5 C1_5 O1_5 6.7 . .
Cu11 O2_5 C1_5 C2_5 -172.6 . .
O1_5 C1_5 C2_5 C7_5 -7.6 . .
O2_5 C1_5 C2_5 C7_5 171.8 . .
O1_5 C1_5 C2_5 C3_5 175.5 . .
O2_5 C1_5 C2_5 C3_5 -5.0 . .
C7_5 C2_5 C3_5 C4_5 -0.3 . .
C1_5 C2_5 C3_5 C4_5 176.6 . .
C2_5 C3_5 C4_5 C5_5 -2.1 . .
C2_5 C3_5 C4_5 C8_5 179.3 . .
C3_5 C4_5 C5_5 C6_5 2.2 . .
C8_5 C4_5 C5_5 C6_5 -179.2 . .
C4_5 C5_5 C6_5 C7_5 0.0 . .
C4_5 C5_5 C6_5 C18_5 179.7 . .
C3_5 C2_5 C7_5 C6_5 2.7 . .
C1_5 C2_5 C7_5 C6_5 -174.4 . .
C5_5 C6_5 C7_5 C2_5 -2.6 . .
C18_5 C6_5 C7_5 C2_5 177.7 . .
C5_5 C4_5 C8_5 C10_5 105.6 . .
C3_5 C4_5 C8_5 C10_5 -75.9 . .
C5_5 C4_5 C8_5 C9_5 -69.9 . .
C3_5 C4_5 C8_5 C9_5 108.6 . .
C10_5 C8_5 C9_5 C11_5 0.9 . .
C4_5 C8_5 C9_5 C11_5 176.4 . .
C10_5 C8_5 C9_5 C12_5 179.2 . .
C4_5 C8_5 C9_5 C12_5 -5.4 . .
C9_5 C8_5 C10_5 C8_5 -1.6 . 22_665
C4_5 C8_5 C10_5 C8_5 -177.0 . 22_665
C9_5 C8_5 C10_5 C13_5 175.6 . .
C4_5 C8_5 C10_5 C13_5 0.2 . .
C8_5 C9_5 C11_5 C9_5 -0.3 . 22_665
C12_5 C9_5 C11_5 C9_5 -178.5 . 22_665
C8_5 C9_5 C11_5 C14_5 179.2 . .
C12_5 C9_5 C11_5 C14_5 1.0 . .
C9_5 C11_5 C14_5 C15_5 -90.2 22_665 .
C9_5 C11_5 C14_5 C15_5 90.3 . .
C9_5 C11_5 C14_5 C17_5 89.8 22_665 .
C9_5 C11_5 C14_5 C17_5 -89.7 . .
C17_5 C14_5 C15_5 C16_5 0.0 . .
C11_5 C14_5 C15_5 C16_5 180.0 . .
C14_5 C15_5 C16_5 C19_5 0.0 . .
C14_5 C15_5 C16_5 C22_5 180.0 . .
C15_5 C14_5 C17_5 C20_5 0.0 . .
C11_5 C14_5 C17_5 C20_5 180.0 . .
Cu6 O4_5 C18_5 O3_5 -1.9 19 .
Cu6 O4_5 C18_5 C6_5 176.4 19 .
Cu7 O3_5 C18_5 O4_5 1.7 19 .
Cu7 O3_5 C18_5 C6_5 -176.7 19 .
C7_5 C6_5 C18_5 O4_5 -171.8 . .
C5_5 C6_5 C18_5 O4_5 8.5 . .
C7_5 C6_5 C18_5 O3_5 6.8 . .
C5_5 C6_5 C18_5 O3_5 -173.0 . .
C15_5 C16_5 C19_5 C20_5 0.0 . .
C22_5 C16_5 C19_5 C20_5 180.0 . .
C16_5 C19_5 C20_5 C17_5 0.0 . .
C16_5 C19_5 C20_5 C21_5 180.0 . .
C14_5 C17_5 C20_5 C19_5 0.0 . .
C14_5 C17_5 C20_5 C21_5 180.0 . .
Cu9 O6_5 C21_5 O5_5 0.0 13_667 .
Cu9 O6_5 C21_5 C20_5 180.0 13_667 .
Cu10 O5_5 C21_5 O6_5 0.0 13_667 .
Cu10 O5_5 C21_5 C20_5 180.0 13_667 .
C19_5 C20_5 C21_5 O6_5 0.0 . .
C17_5 C20_5 C21_5 O6_5 180.0 . .
C19_5 C20_5 C21_5 O5_5 180.0 . .
C17_5 C20_5 C21_5 O5_5 0.0 . .
C15_5 C16_5 C22_5 O7_5 0.0 . .
C19_5 C16_5 C22_5 O7_5 180.0 . .
C15_5 C16_5 C22_5 O8_5 180.0 . .
C19_5 C16_5 C22_5 O8_5 0.0 . .
