#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:48:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180236 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112225.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_7112225
loop_
_publ_author_name
'Nianyong Zhu'
'Matthew J. Lennox'
'Tina Duren'
'Wolfgang Schmitt'
_publ_section_title
;
 Polymorphism of metal-organic frameworks: direct comparison of structures
 and theoretical N2-uptake of topological pto- and tbo-isomers
;
_journal_name_full               Chem.Commun.
_journal_page_first              4207
_journal_paper_doi               10.1039/C3CC49829H
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C66 H36 Cu3 O15'
_chemical_formula_sum            'C66 H36 Cu3 O15'
_chemical_formula_weight         1259.57
_chemical_name_systematic
;

 ?

;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 126.08(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   71.400(8)
_cell_length_b                   42.999(4)
_cell_length_c                   42.569(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      39.1014
_cell_measurement_theta_min      2.4248
_cell_volume                     105625(3)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SAINT V7.68A integration software'
_computing_molecular_graphics    Diamond
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.404
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'omega or phi oscillation scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1582
_diffrn_reflns_av_unetI/netI     0.2232
_diffrn_reflns_Laue_measured_fraction_full 0.404
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            115573
_diffrn_reflns_point_group_measured_fraction_full 0.404
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         44.640
_diffrn_reflns_theta_min         2.423
_diffrn_source                   'copper microfocus'
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.317
_exptl_crystal_description       plate
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

;
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.027
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.769
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1417
_refine_ls_number_reflns         39170
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      0.777
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0609
_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)+(0.0424P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1405
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15508
_reflns_number_total             39170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc49829h2.cif
_cod_data_source_block           TCM-8
_cod_original_cell_volume        105620(29)
_cod_database_code               7112225
#BEGIN Tags that were not found in dictionaries:
_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.

;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Cu1 Cu 0.33886(2) 0.23657(2) 0.75457(2) 0.0876(3) Uani 1 1 d . . .
Cu2 Cu 0.30536(2) 0.26470(2) 0.75261(2) 0.0847(3) Uani 1 1 d . . .
Cu3 Cu 0.34964(2) 0.23353(2) 0.29603(2) 0.0937(3) Uani 1 1 d . . .
Cu4 Cu 0.31485(2) 0.26156(2) 0.23361(2) 0.0940(3) Uani 1 1 d . . .
Cu5 Cu 0.07672(2) 0.5000 0.21548(3) 0.0929(4) Uani 1 2 d S T P
Cu6 Cu 0.07765(2) 0.5000 0.27820(3) 0.0933(4) Uani 1 2 d S T P
Cu7 Cu 0.57664(2) 0.53066(2) 0.76507(2) 0.0991(3) Uani 1 1 d . . .
O1 O 0.32036(8) 0.24700(9) 0.69949(10) 0.0988(15) Uani 1 1 d . . .
O2 O 0.29032(7) 0.26890(9) 0.69721(10) 0.0973(14) Uani 1 1 d . . .
O3 O 0.35286(7) 0.23052(9) 0.80964(10) 0.0995(13) Uani 1 1 d . . .
O4 O 0.32446(7) 0.25817(10) 0.80855(11) 0.1071(17) Uani 1 1 d . . .
O5 O 0.31972(7) 0.19859(8) 0.74140(8) 0.0839(12) Uani 1 1 d . . .
O6 O 0.29265(6) 0.22246(10) 0.74475(9) 0.0873(15) Uani 1 1 d . . .
O7 O 0.35256(8) 0.27911(13) 0.76712(10) 0.1049(17) Uani 1 1 d . . .
O8 O 0.32283(8) 0.30301(12) 0.76184(11) 0.1052(18) Uani 1 1 d . . .
O9 O 0.36430(5) 0.21320(8) 0.74957(11) 0.1453(15) Uani 1 1 d . . .
H9A H 0.3593 0.2145 0.7230 0.218 Uiso 0.6667 1 calc R U P
H9B H 0.3655 0.1915 0.7569 0.218 Uiso 0.6667 1 calc R U P
H9C H 0.3793 0.2232 0.7667 0.218 Uiso 0.6667 1 calc R U P
O10 O 0.27900(5) 0.28613(7) 0.75523(8) 0.1119(12) Uani 1 1 d . . .
H10A H 0.2839 0.2860 0.7819 0.168 Uiso 0.6667 1 calc R U P
H10B H 0.2646 0.2746 0.7390 0.168 Uiso 0.6667 1 calc R U P
H10C H 0.2766 0.3074 0.7460 0.168 Uiso 0.6667 1 calc R U P
O11 O 0.33337(7) 0.24091(9) 0.31799(10) 0.1003(14) Uani 1 1 d . . .
O12 O 0.30119(6) 0.26039(8) 0.26196(12) 0.0974(13) Uani 1 1 d . . .
O15 O 0.36243(7) 0.27675(10) 0.31258(11) 0.1011(14) Uani 1 1 d . . .
O16 O 0.33109(7) 0.29987(8) 0.26109(12) 0.1001(13) Uani 1 1 d . . .
O19 O 0.37876(5) 0.21015(8) 0.34623(8) 0.1392(14) Uani 1 1 d . . .
H19A H 0.3897 0.2041 0.3409 0.209 Uiso 0.6667 1 calc R U P
H19B H 0.3734 0.1918 0.3519 0.209 Uiso 0.6667 1 calc R U P
H19C H 0.3863 0.2241 0.3684 0.209 Uiso 0.6667 1 calc R U P
O20 O 0.28657(5) 0.28549(8) 0.18273(8) 0.1355(13) Uani 1 1 d . . .
H20A H 0.2747 0.2904 0.1863 0.203 Uiso 0.6667 1 calc R U P
H20B H 0.2801 0.2723 0.1601 0.203 Uiso 0.6667 1 calc R U P
H20C H 0.2923 0.3046 0.1790 0.203 Uiso 0.6667 1 calc R U P
O21 O 0.10088(6) 0.46799(9) 0.24400(13) 0.1054(13) Uani 1 1 d . . .
O22 O 0.10086(8) 0.46791(11) 0.29698(13) 0.1158(18) Uani 1 1 d . . .
O25 O 0.07737(8) 0.5000 0.16555(11) 0.1316(18) Uani 1 2 d S T P
H25A H 0.0885 0.5152 0.1692 0.197 Uiso 0.3333 1 calc R U P
H25B H 0.0621 0.5053 0.1425 0.197 Uiso 0.3333 1 calc R U P
H25C H 0.0817 0.4795 0.1624 0.197 Uiso 0.3333 1 calc R U P
O26 O 0.07846(9) 0.5000 0.32994(12) 0.1329(19) Uani 1 2 d S T P
H26A H 0.0676 0.5154 0.3272 0.199 Uiso 0.3333 1 calc R U P
H26B H 0.0940 0.5050 0.3524 0.199 Uiso 0.3333 1 calc R U P
H26C H 0.0741 0.4796 0.3334 0.199 Uiso 0.3333 1 calc R U P
O31 O 0.55111(8) 0.52642(11) 0.70972(14) 0.1107(16) Uani 1 1 d . . .
O32 O 0.60119(7) 0.52599(11) 0.81905(13) 0.1168(15) Uani 1 1 d . . .
O34 O 0.57664(6) 0.58134(7) 0.76500(10) 0.1400(13) Uani 1 1 d . . .
H34A H 0.5648 0.5888 0.7390 0.210 Uiso 0.6667 1 calc R U P
H34B H 0.5917 0.5889 0.7732 0.210 Uiso 0.6667 1 calc R U P
H34C H 0.5734 0.5889 0.7828 0.210 Uiso 0.6667 1 calc R U P
O35 O 0.55465(8) 0.52624(11) 0.77779(11) 0.1122(15) Uani 1 1 d . . .
C1 C 0.30096(15) 0.26137(15) 0.68322(18) 0.085(2) Uani 1 1 d D . .
C2 C 0.28914(10) 0.26797(11) 0.64004(10) 0.0961(19) Uani 1 1 d DG . .
C3 C 0.29888(6) 0.25838(9) 0.62142(18) 0.105(2) Uani 1 1 d G . .
H3 H 0.3127 0.2469 0.6351 0.126 Uiso 1 1 calc R U .
C4 C 0.28815(11) 0.26581(11) 0.58257(19) 0.117(2) Uani 1 1 d G . .
H4 H 0.2947 0.2593 0.5700 0.140 Uiso 1 1 calc R U .
C5 C 0.26767(11) 0.28282(12) 0.56233(10) 0.114(2) Uani 1 1 d G . .
C6 C 0.25792(6) 0.29241(9) 0.58094(19) 0.127(2) Uani 1 1 d G . .
H6 H 0.2441 0.3039 0.5673 0.153 Uiso 1 1 calc R U .
C7 C 0.26865(11) 0.28499(11) 0.6198(2) 0.126(2) Uani 1 1 d G . .
H7 H 0.2621 0.2915 0.6324 0.151 Uiso 1 1 calc R U .
C8 C 0.25799(11) 0.29172(15) 0.5221(2) 0.130(2) Uani 1 1 d . . .
C9 C 0.25034(10) 0.29705(13) 0.4889(2) 0.112(2) Uani 1 1 d . . .
C10 C 0.24181(11) 0.30397(13) 0.45031(11) 0.106(2) Uani 1 1 d G . .
C11 C 0.25302(7) 0.29171(9) 0.43527(18) 0.112(2) Uani 1 1 d G . .
H11 H 0.2661 0.2790 0.4508 0.135 Uiso 1 1 calc R U .
C12 C 0.24484(10) 0.29823(12) 0.3972(2) 0.108(2) Uani 1 1 d G . .
C13 C 0.22545(11) 0.31703(13) 0.37415(10) 0.109(2) Uani 1 1 d G . .
H13 H 0.2199 0.3214 0.3484 0.131 Uiso 1 1 calc R U .
C14 C 0.21424(7) 0.32929(10) 0.38919(19) 0.113(2) Uani 1 1 d G . .
C15 C 0.22242(11) 0.32276(12) 0.4273(2) 0.120(2) Uani 1 1 d G . .
H15 H 0.2148 0.3311 0.4374 0.145 Uiso 1 1 calc R U .
C16 C 0.25750(13) 0.28606(16) 0.38222(16) 0.104(2) Uani 1 1 d . . .
C17 C 0.26759(14) 0.27557(16) 0.3698(2) 0.119(3) Uani 1 1 d . . .
C18 C 0.27900(12) 0.26706(10) 0.3531(2) 0.105(2) Uani 1 1 d G . .
C19 C 0.30256(12) 0.26051(10) 0.37480(9) 0.126(2) Uani 1 1 d G . .
H19 H 0.3114 0.2596 0.4021 0.151 Uiso 1 1 calc R U .
C20 C 0.31304(6) 0.25527(10) 0.3562(2) 0.139(3) Uani 1 1 d G . .
H20 H 0.3290 0.2508 0.3709 0.167 Uiso 1 1 calc R U .
C21 C 0.29996(12) 0.25658(9) 0.3159(2) 0.0885(17) Uani 1 1 d DG . .
C22 C 0.27639(12) 0.26313(9) 0.29418(9) 0.1019(19) Uani 1 1 d G . .
H22 H 0.2675 0.2640 0.2669 0.122 Uiso 1 1 calc R U .
C23 C 0.26592(6) 0.26837(9) 0.3127(2) 0.118(2) Uani 1 1 d G . .
H23 H 0.2500 0.2728 0.2981 0.142 Uiso 1 1 calc R U .
C24 C 0.31267(14) 0.25290(14) 0.2978(2) 0.086(2) Uani 1 1 d D . .
C25 C 0.19508(15) 0.3489(2) 0.3649(2) 0.131(3) Uani 1 1 d . . .
C26 C 0.18011(17) 0.3670(2) 0.3499(2) 0.137(3) Uani 1 1 d . . .
C27 C 0.16162(8) 0.39100(12) 0.3274(2) 0.141(3) Uani 1 1 d G . .
C28 C 0.15213(12) 0.40248(16) 0.29032(19) 0.161(4) Uani 1 1 d G . .
H28 H 0.1575 0.3952 0.2762 0.194 Uiso 1 1 calc R U .
C29 C 0.13465(11) 0.42469(15) 0.27420(11) 0.134(3) Uani 1 1 d G . .
H29 H 0.1282 0.4325 0.2491 0.161 Uiso 1 1 calc R U .
C30 C 0.12664(8) 0.43540(11) 0.2951(2) 0.111(2) Uani 1 1 d DG . .
C31 C 0.13613(12) 0.42392(15) 0.3322(2) 0.145(3) Uani 1 1 d G . .
H31 H 0.1307 0.4312 0.3463 0.174 Uiso 1 1 calc R U .
C32 C 0.15362(12) 0.40172(15) 0.34830(10) 0.145(3) Uani 1 1 d G . .
H32 H 0.1600 0.3940 0.3734 0.173 Uiso 1 1 calc R U .
C33 C 0.10844(11) 0.45974(17) 0.2778(3) 0.112(3) Uani 1 1 d D . .
C34 C 0.34208(14) 0.24284(18) 0.82313(18) 0.090(2) Uani 1 1 d D . .
C35 C 0.35635(11) 0.23575(13) 0.86807(10) 0.1062(19) Uani 1 1 d DG . .
C36 C 0.37682(12) 0.21872(12) 0.8892(2) 0.149(3) Uani 1 1 d G . .
H36 H 0.3832 0.2107 0.8768 0.179 Uiso 1 1 calc R U .
C37 C 0.38789(7) 0.21350(11) 0.92866(19) 0.172(3) Uani 1 1 d G . .
H37 H 0.4017 0.2020 0.9429 0.206 Uiso 1 1 calc R U .
C38 C 0.37849(12) 0.22530(13) 0.94698(11) 0.141(3) Uani 1 1 d G . .
C39 C 0.35803(12) 0.24232(13) 0.9258(2) 0.168(3) Uani 1 1 d G . .
H39 H 0.3517 0.2503 0.9382 0.201 Uiso 1 1 calc R U .
C40 C 0.34696(7) 0.24755(10) 0.8864(2) 0.143(3) Uani 1 1 d G . .
H40 H 0.3331 0.2591 0.8721 0.172 Uiso 1 1 calc R U .
C41 C 0.39056(12) 0.21587(17) 0.9868(2) 0.160(3) Uani 1 1 d . . .
C42 C 0.39887(11) 0.20933(17) 1.0194(2) 0.152(3) Uani 1 1 d . . .
C43 C 0.41076(12) 0.19920(15) 1.05898(11) 0.159(3) Uani 1 1 d G . .
C44 C 0.42985(12) 0.17948(15) 1.0779(2) 0.174(3) Uani 1 1 d G . .
H44 H 0.4360 0.1723 1.0649 0.209 Uiso 1 1 calc R U .
C45 C 0.43981(8) 0.17045(12) 1.1160(2) 0.153(3) Uani 1 1 d G . .
C46 C 0.43068(11) 0.18113(14) 1.13525(11) 0.158(3) Uani 1 1 d G . .
H46 H 0.4374 0.1750 1.1610 0.190 Uiso 1 1 calc R U .
C47 C 0.41159(12) 0.20085(14) 1.11631(19) 0.170(3) Uani 1 1 d G U .
C48 C 0.40163(8) 0.20988(11) 1.07818(19) 0.170(3) Uani 1 1 d G . .
H48 H 0.3887 0.2232 1.0654 0.204 Uiso 1 1 calc R U .
C49 C 0.45831(17) 0.1495(2) 1.1341(2) 0.165(3) Uani 1 1 d . . .
C50 C 0.47369(16) 0.1317(2) 1.1482(2) 0.157(3) Uani 1 1 d . . .
C51 C 0.49210(9) 0.10884(12) 1.1671(2) 0.146(3) Uani 1 1 d G U .
C52 C 0.50017(12) 0.09844(15) 1.14615(11) 0.158(3) Uani 1 1 d G . .
H52 H 0.4937 0.1062 1.1211 0.190 Uiso 1 1 calc R U .
C53 C 0.51783(12) 0.07650(15) 1.1623(2) 0.139(3) Uani 1 1 d G . .
H53 H 0.5233 0.0695 1.1481 0.167 Uiso 1 1 calc R U .
C54 C 0.52743(8) 0.06496(12) 1.1993(2) 0.113(2) Uani 1 1 d DG . .
C55 C 0.51937(12) 0.07536(16) 1.22029(11) 0.157(3) Uani 1 1 d G . .
H55 H 0.5259 0.0676 1.2454 0.188 Uiso 1 1 calc R U .
C56 C 0.50170(13) 0.09730(16) 1.20417(19) 0.188(4) Uani 1 1 d G . .
H56 H 0.4962 0.1043 1.2183 0.226 Uiso 1 1 calc R U .
C57 C 0.40294(16) 0.2093(2) 1.1364(2) 0.185(4) Uani 1 1 d . . .
C58 C 0.39409(16) 0.2172(2) 1.1548(3) 0.192(4) Uani 1 1 d . . .
C59 C 0.38476(12) 0.22466(15) 1.1770(2) 0.182(4) Uani 1 1 d G . .
C60 C 0.39428(8) 0.21302(12) 1.2140(2) 0.191(4) Uani 1 1 d G . .
H60 H 0.4080 0.2013 1.2268 0.229 Uiso 1 1 calc R U .
C61 C 0.38350(14) 0.21874(14) 1.23193(11) 0.165(3) Uani 1 1 d G . .
H61 H 0.3899 0.2109 1.2570 0.197 Uiso 1 1 calc R U .
C62 C 0.36319(13) 0.23611(15) 1.2129(2) 0.117(2) Uani 1 1 d DG . .
C63 C 0.35367(8) 0.24775(12) 1.1759(2) 0.176(4) Uani 1 1 d G . .
H63 H 0.3399 0.2595 1.1630 0.211 Uiso 1 1 calc R U .
C64 C 0.36446(13) 0.24202(14) 1.15794(11) 0.185(3) Uani 1 1 d G . .
H64 H 0.3580 0.2499 1.1329 0.222 Uiso 1 1 calc R U .
C67 C 0.30185(13) 0.1990(2) 0.74161(13) 0.077(2) Uani 1 1 d D . .
C68 C 0.29137(13) 0.16613(16) 0.73573(11) 0.082(2) Uani 1 1 d DG . .
C69 C 0.29804(9) 0.1390(3) 0.72712(12) 0.121(3) Uani 1 1 d G . .
H69 H 0.3101 0.1394 0.7243 0.146 Uiso 1 1 calc R U .
C70 C 0.28683(16) 0.11112(17) 0.72269(12) 0.131(3) Uani 1 1 d G U .
H70 H 0.2913 0.0928 0.7169 0.158 Uiso 1 1 calc R U .
C71 C 0.26895(14) 0.1104(2) 0.72688(15) 0.133(4) Uani 1 1 d G . .
C72 C 0.26227(8) 0.1376(3) 0.73550(15) 0.147(3) Uani 1 1 d G . .
H72 H 0.2502 0.1372 0.7383 0.177 Uiso 1 1 calc R U .
C73 C 0.27348(15) 0.1655(2) 0.73992(12) 0.120(2) Uani 1 1 d G . .
H73 H 0.2690 0.1838 0.7457 0.145 Uiso 1 1 calc R U .
C74 C 0.2594(2) 0.0802(3) 0.7233(3) 0.156(5) Uani 1 1 d . . .
C75 C 0.2512(2) 0.0552(3) 0.7217(2) 0.149(5) Uani 1 1 d . . .
C76 C 0.2515(2) 0.0000 0.7211(2) 0.117(4) Uani 1 2 d S T P
H76 H 0.2649 0.0000 0.7218 0.140 Uiso 1 2 calc R U P
C77 C 0.23979(19) 0.0266(2) 0.72048(19) 0.123(3) Uani 1 1 d . U .
C78 C 0.22074(15) 0.0269(2) 0.72158(17) 0.119(3) Uani 1 1 d . . .
H78 H 0.2149 0.0464 0.7217 0.142 Uiso 1 1 calc R U .
C79 C 0.2093(4) 0.0000 0.7226(2) 0.117(5) Uani 1 2 d S T P
C80 C 0.1921(3) 0.0000 0.7253(3) 0.139(6) Uani 1 2 d S T P
C81 C 0.1778(3) 0.0000 0.7268(3) 0.113(4) Uani 1 2 d S T P
C82 C 0.1601(3) 0.0000 0.7322(2) 0.108(4) Uani 1 2 d S T P
C83 C 0.15061(17) 0.0275(2) 0.73549(17) 0.121(2) Uani 1 1 d . . .
H83 H 0.1567 0.0467 0.7347 0.145 Uiso 1 1 calc R U .
C84 C 0.13325(17) 0.02775(19) 0.73971(17) 0.109(2) Uani 1 1 d . . .
H84 H 0.1271 0.0466 0.7411 0.131 Uiso 1 1 calc R U .
C85 C 0.12506(18) 0.0000 0.74184(19) 0.080(4) Uani 1 2 d DS T P
C86 C 0.34145(18) 0.3022(2) 0.76618(17) 0.093(3) Uani 1 1 d D . .
C87 C 0.35325(18) 0.3313(2) 0.77218(14) 0.116(3) Uani 1 1 d DG . .
C88 C 0.37446(18) 0.33176(19) 0.77766(15) 0.159(3) Uani 1 1 d G . .
H88 H 0.3813 0.3131 0.7777 0.190 Uiso 1 1 calc R U .
C89 C 0.38559(10) 0.3599(3) 0.78311(16) 0.208(5) Uani 1 1 d G . .
H89 H 0.3999 0.3602 0.7868 0.250 Uiso 1 1 calc R U .
C90 C 0.37551(17) 0.38757(19) 0.78308(16) 0.159(3) Uani 1 1 d G . .
C91 C 0.35430(17) 0.3871(2) 0.77760(16) 0.170(3) Uani 1 1 d G . .
H91 H 0.3475 0.4058 0.7776 0.204 Uiso 1 1 calc R U .
C92 C 0.34317(10) 0.3590(3) 0.77215(14) 0.181(4) Uani 1 1 d G . .
H92 H 0.3288 0.3586 0.7684 0.218 Uiso 1 1 calc R U .
C93 C 0.3960(2) 0.4442(5) 0.7886(3) 0.210(6) Uani 1 1 d . . .
C94 C 0.38655(19) 0.4205(4) 0.7889(3) 0.186(5) Uani 1 1 d . . .
C95 C 0.3947(2) 0.5000 0.7892(3) 0.179(5) Uani 1 2 d S T P
H95 H 0.3809 0.5000 0.7873 0.215 Uiso 1 2 calc R U P
C96 C 0.4071(2) 0.4716(2) 0.7909(2) 0.154(3) Uani 1 1 d . U .
C97 C 0.42631(19) 0.4725(3) 0.7927(2) 0.153(4) Uani 1 1 d . U .
H97 H 0.4331 0.4540 0.7922 0.183 Uiso 1 1 calc R U .
C98 C 0.4359(3) 0.5000 0.7955(3) 0.146(5) Uani 1 2 d S TU P
C99 C 0.4545(4) 0.5000 0.7955(4) 0.153(5) Uani 1 2 d S T P
C100 C 0.4697(4) 0.5000 0.7941(4) 0.168(6) Uani 1 2 d S T P
C101 C 0.4896(3) 0.5000 0.7918(3) 0.164(5) Uani 1 2 d S TU P
C102 C 0.49958(16) 0.5260(2) 0.7897(2) 0.165(3) Uani 1 1 d . . .
H102 H 0.4935 0.5453 0.7899 0.198 Uiso 1 1 calc R U .
C103 C 0.51942(19) 0.52619(18) 0.78723(19) 0.155(3) Uani 1 1 d . . .
H103 H 0.5256 0.5455 0.7873 0.186 Uiso 1 1 calc R U .
C104 C 0.5291(3) 0.5000 0.7849(2) 0.126(6) Uani 1 2 d DS T P
C105 C 0.54653(19) 0.5000 0.7770(2) 0.098(4) Uani 1 2 d DS TU P
C106 C 0.60955(13) 0.5000 0.8363(3) 0.142(7) Uani 1 2 d DS T P
C107 C 0.62977(15) 0.5000 0.8803(3) 0.115(3) Uani 1 2 d DS T P
C108 C 0.63835(13) 0.52875(17) 0.8989(2) 0.161(3) Uani 1 1 d . . .
H108 H 0.6322 0.5474 0.8848 0.194 Uiso 1 1 calc R U .
C109 C 0.65556(13) 0.52911(18) 0.9373(3) 0.174(3) Uani 1 1 d . . .
H109 H 0.6619 0.5479 0.9508 0.209 Uiso 1 1 calc R U .
C110 C 0.66376(17) 0.5000 0.9566(3) 0.143(4) Uani 1 2 d S T P
C111 C 0.6844(2) 0.5000 0.9991(4) 0.165(5) Uani 1 2 d S T P
C112 C 0.7013(3) 0.5000 1.0354(5) 0.157(4) Uani 1 2 d S T P
C113 C 0.7194(2) 0.5000 1.0733(3) 0.185(6) Uani 1 2 d S T P
C114 C 0.72705(13) 0.5291(2) 1.0911(3) 0.190(4) Uani 1 1 d . . .
H114 H 0.7195 0.5477 1.0782 0.228 Uiso 1 1 calc R U .
C115 C 0.74615(18) 0.52841(18) 1.1286(3) 0.177(3) Uani 1 1 d . . .
C116 C 0.75639(18) 0.5000 1.1503(3) 0.176(5) Uani 1 2 d S T P
H116 H 0.7689 0.5000 1.1768 0.211 Uiso 1 2 calc R U P
C117 C 0.75899(15) 0.5578(3) 1.1518(2) 0.176(4) Uani 1 1 d . . .
C118 C 0.76789(19) 0.5801(2) 1.1692(3) 0.205(5) Uani 1 1 d . . .
C119 C 0.77861(13) 0.60876(14) 1.1849(2) 0.161(3) Uani 1 1 d G . .
C120 C 0.76887(7) 0.6361(2) 1.16398(12) 0.144(3) Uani 1 1 d G . .
H120 H 0.7550 0.6354 1.1387 0.173 Uiso 1 1 calc R U .
C121 C 0.77958(12) 0.66447(15) 1.1805(2) 0.142(3) Uani 1 1 d G . .
H121 H 0.7730 0.6830 1.1663 0.171 Uiso 1 1 calc R U .
C122 C 0.80002(12) 0.66547(15) 1.2179(2) 0.106(2) Uani 1 1 d DG . .
C123 C 0.80976(7) 0.6381(2) 1.23885(11) 0.167(3) Uani 1 1 d G . .
H123 H 0.8236 0.6388 1.2642 0.200 Uiso 1 1 calc R U .
C124 C 0.79906(14) 0.60976(16) 1.2224(2) 0.196(4) Uani 1 1 d G . .
H124 H 0.8056 0.5913 1.2365 0.235 Uiso 1 1 calc R U .
C127 C 0.34996(13) 0.29987(19) 0.2929(2) 0.088(2) Uani 1 1 d . . .
C128 C 0.36012(14) 0.33085(15) 0.3106(2) 0.105(2) Uani 1 1 d G . .
C129 C 0.38148(12) 0.33291(15) 0.3466(2) 0.146(3) Uani 1 1 d G . .
H129 H 0.3902 0.3148 0.3591 0.176 Uiso 1 1 calc R U .
C130 C 0.39002(7) 0.3617(2) 0.36425(12) 0.156(3) Uani 1 1 d G . .
H130 H 0.4045 0.3631 0.3886 0.188 Uiso 1 1 calc R U .
C131 C 0.37719(13) 0.38849(14) 0.3458(2) 0.130(3) Uani 1 1 d G . .
C132 C 0.35583(12) 0.38644(16) 0.3098(2) 0.172(4) Uani 1 1 d G . .
H132 H 0.3472 0.4045 0.2973 0.206 Uiso 1 1 calc R U .
C133 C 0.34729(7) 0.3576(2) 0.29216(12) 0.162(3) Uani 1 1 d G . .
H133 H 0.3328 0.3562 0.2678 0.194 Uiso 1 1 calc R U .
C134 C 0.38670(17) 0.4185(2) 0.3665(3) 0.153(4) Uani 1 1 d . . .
C135 C 0.39329(15) 0.4436(3) 0.3804(2) 0.133(3) Uani 1 1 d . . .
C136 C 0.39435(16) 0.5000 0.3826(3) 0.123(3) Uani 1 2 d S T P
H136 H 0.3825 0.5000 0.3558 0.148 Uiso 1 2 calc R U P
C137 C 0.40314(14) 0.47208(18) 0.4025(2) 0.124(3) Uani 1 1 d . . .
C138 C 0.42162(11) 0.47174(16) 0.4416(2) 0.124(3) Uani 1 1 d . . .
H138 H 0.4281 0.4529 0.4550 0.149 Uiso 1 1 calc R U .
C139 C 0.43014(18) 0.5000 0.4602(4) 0.122(3) Uani 1 2 d S T P
C140 C 0.45077(19) 0.5000 0.5024(3) 0.130(3) Uani 1 2 d S T P
C141 C 0.46534(19) 0.5000 0.5326(3) 0.150(4) Uani 1 2 d S T P
C142 C 0.4841(2) 0.5000 0.5725(4) 0.123(3) Uani 1 2 d S T P
C143 C 0.49432(12) 0.47162(17) 0.5937(2) 0.148(3) Uani 1 1 d . . .
H143 H 0.4880 0.4525 0.5811 0.177 Uiso 1 1 calc R U .
C144 C 0.51380(11) 0.47198(18) 0.6330(2) 0.145(3) Uani 1 1 d . . .
H144 H 0.5204 0.4532 0.6465 0.175 Uiso 1 1 calc R U .
C145 C 0.52301(16) 0.5000 0.6514(3) 0.117(3) Uani 1 2 d S T P
C146 C 0.54339(17) 0.5000 0.6948(3) 0.108(4) Uani 1 2 d S T P
O33 O 0.09909(7) 0.02585(10) 0.75248(9) 0.0986(13) Uani 1 1 d . . .
C126 C 0.1073(2) 0.0000 0.7496(2) 0.107(5) Uani 1 2 d DS T P
O23 O 0.55286(7) 0.03259(9) 1.19713(12) 0.1043(14) Uani 1 1 d . . .
O24 O 0.55337(6) 0.03264(9) 1.24929(13) 0.1095(14) Uani 1 1 d . . .
C125 C 0.54488(11) 0.04129(17) 1.2157(2) 0.099(2) Uani 1 1 d D . .
O13 O 0.36259(6) 0.22981(9) 1.26685(12) 0.1130(14) Uani 1 1 d . . .
O14 O 0.33321(8) 0.25700(10) 1.21517(10) 0.1089(15) Uani 1 1 d . . .
C65 C 0.35163(14) 0.24166(16) 1.2313(2) 0.089(2) Uani 1 1 d D . .
O17 O 0.83029(8) 0.69598(7) 1.26840(12) 0.1037(12) Uani 1 1 d . . .
O18 O 0.80243(7) 0.72046(11) 1.21358(11) 0.1052(16) Uani 1 1 d . . .
C66 C 0.81100(13) 0.6974(2) 1.2325(2) 0.106(3) Uani 1 1 d D . .
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
O1 Cu1 O3 169.01(19) . .
O1 Cu1 O5 89.05(14) . .
O3 Cu1 O5 90.57(14) . .
O1 Cu1 O7 89.39(15) . .
O3 Cu1 O7 88.67(15) . .
O5 Cu1 O7 167.8(2) . .
O1 Cu1 O9 90.13(16) . .
O3 Cu1 O9 100.85(16) . .
O5 Cu1 O9 93.86(16) . .
O7 Cu1 O9 98.22(19) . .
O1 Cu1 Cu2 84.07(14) . .
O3 Cu1 Cu2 84.96(14) . .
O5 Cu1 Cu2 84.70(13) . .
O7 Cu1 Cu2 83.11(16) . .
O9 Cu1 Cu2 174.04(10) . .
O2 Cu2 O4 171.3(2) . .
O2 Cu2 O8 89.82(16) . .
O4 Cu2 O8 88.37(17) . .
O2 Cu2 O6 90.54(14) . .
O4 Cu2 O6 89.74(16) . .
O8 Cu2 O6 169.7(2) . .
O2 Cu2 O10 98.51(15) . .
O4 Cu2 O10 90.13(17) . .
O8 Cu2 O10 95.87(18) . .
O6 Cu2 O10 94.25(16) . .
O2 Cu2 Cu1 85.61(14) . .
O4 Cu2 Cu1 85.78(15) . .
O8 Cu2 Cu1 85.47(15) . .
O6 Cu2 Cu1 84.30(14) . .
O10 Cu2 Cu1 175.66(9) . .
O11 Cu3 O13 171.16(17) . 1_554
O11 Cu3 O17 90.76(15) . 3_444
O13 Cu3 O17 88.95(15) 1_554 3_444
O11 Cu3 O15 87.48(16) . .
O13 Cu3 O15 90.65(15) 1_554 .
O17 Cu3 O15 165.91(18) 3_444 .
O11 Cu3 O19 95.85(15) . .
O13 Cu3 O19 92.94(16) 1_554 .
O17 Cu3 O19 97.78(16) 3_444 .
O15 Cu3 O19 96.31(16) . .
O11 Cu3 Cu4 86.15(12) . .
O13 Cu3 Cu4 85.06(12) 1_554 .
O17 Cu3 Cu4 82.02(13) 3_444 .
O15 Cu3 Cu4 83.92(12) . .
O19 Cu3 Cu4 177.99(10) . .
O14 Cu4 O18 88.40(18) 1_554 3_444
O14 Cu4 O12 167.27(17) 1_554 .
O18 Cu4 O12 89.02(16) 3_444 .
O14 Cu4 O16 91.36(16) 1_554 .
O18 Cu4 O16 171.31(18) 3_444 .
O12 Cu4 O16 89.31(15) . .
O14 Cu4 O20 95.74(15) 1_554 .
O18 Cu4 O20 94.48(16) 3_444 .
O12 Cu4 O20 96.89(15) . .
O16 Cu4 O20 94.19(15) . .
O14 Cu4 Cu3 84.18(12) 1_554 .
O18 Cu4 Cu3 86.66(13) 3_444 .
O12 Cu4 Cu3 83.23(11) . .
O16 Cu4 Cu3 84.67(12) . .
O20 Cu4 Cu3 178.85(12) . .
O21 Cu5 O21 88.7(2) 6_565 .
O21 Cu5 O23 167.73(19) 6_565 8_454
O21 Cu5 O23 89.21(15) . 8_454
O21 Cu5 O23 89.21(15) 6_565 3_454
O21 Cu5 O23 167.72(19) . 3_454
O23 Cu5 O23 90.3(2) 8_454 3_454
O21 Cu5 O25 95.07(16) 6_565 .
O21 Cu5 O25 95.07(16) . .
O23 Cu5 O25 97.16(16) 8_454 .
O23 Cu5 O25 97.16(16) 3_454 .
O21 Cu5 Cu6 83.38(13) 6_565 .
O21 Cu5 Cu6 83.38(13) . .
O23 Cu5 Cu6 84.37(14) 8_454 .
O23 Cu5 Cu6 84.37(14) 3_454 .
O25 Cu5 Cu6 177.82(14) . .
O22 Cu6 O22 91.2(3) 6_565 .
O22 Cu6 O24 168.7(2) 6_565 8_454
O22 Cu6 O24 88.54(17) . 8_454
O22 Cu6 O24 88.54(17) 6_565 3_454
O22 Cu6 O24 168.7(2) . 3_454
O24 Cu6 O24 89.5(2) 8_454 3_454
O22 Cu6 O26 94.39(17) 6_565 .
O22 Cu6 O26 94.39(17) . .
O24 Cu6 O26 96.90(16) 8_454 .
O24 Cu6 O26 96.90(16) 3_454 .
O22 Cu6 Cu5 85.58(15) 6_565 .
O22 Cu6 Cu5 85.58(15) . .
O24 Cu6 Cu5 83.13(13) 8_454 .
O24 Cu6 Cu5 83.13(13) 3_454 .
O26 Cu6 Cu5 179.95(14) . .
O32 Cu7 O35 88.53(18) . .
O32 Cu7 O31 168.6(2) . .
O35 Cu7 O31 89.65(16) . .
O32 Cu7 O33 89.93(17) . 3
O35 Cu7 O33 168.39(18) . 3
O31 Cu7 O33 89.59(15) . 3
O32 Cu7 O34 96.09(18) . .
O35 Cu7 O34 95.66(18) . .
O31 Cu7 O34 95.28(17) . .
O33 Cu7 O34 95.95(16) 3 .
O32 Cu7 Cu7 83.96(15) . 6_565
O35 Cu7 Cu7 84.39(14) . 6_565
O31 Cu7 Cu7 84.67(14) . 6_565
O33 Cu7 Cu7 84.00(12) 3 6_565
O34 Cu7 Cu7 179.93(11) . 6_565
C1 O1 Cu1 120.8(4) . .
C1 O2 Cu2 119.8(4) . .
C34 O3 Cu1 117.1(4) . .
C34 O4 Cu2 118.1(5) . .
C67 O5 Cu1 120.6(5) . .
C67 O6 Cu2 122.9(5) . .
C86 O7 Cu1 121.0(6) . .
C86 O8 Cu2 120.6(7) . .
Cu1 O9 H9A 109.5 . .
Cu1 O9 H9B 109.5 . .
H9A O9 H9B 109.5 . .
Cu1 O9 H9C 109.5 . .
H9A O9 H9C 109.5 . .
H9B O9 H9C 109.5 . .
Cu2 O10 H10A 109.5 . .
Cu2 O10 H10B 109.5 . .
H10A O10 H10B 109.5 . .
Cu2 O10 H10C 109.5 . .
H10A O10 H10C 109.5 . .
H10B O10 H10C 109.5 . .
C24 O11 Cu3 121.9(4) . .
C24 O12 Cu4 122.9(3) . .
C127 O15 Cu3 119.8(4) . .
C127 O16 Cu4 122.6(4) . .
Cu3 O19 H19A 109.5 . .
Cu3 O19 H19B 109.5 . .
H19A O19 H19B 109.5 . .
Cu3 O19 H19C 109.5 . .
H19A O19 H19C 109.5 . .
H19B O19 H19C 109.5 . .
Cu4 O20 H20A 109.5 . .
Cu4 O20 H20B 109.5 . .
H20A O20 H20B 109.5 . .
Cu4 O20 H20C 109.5 . .
H20A O20 H20C 109.5 . .
H20B O20 H20C 109.5 . .
C33 O21 Cu5 122.3(5) . .
C33 O22 Cu6 121.3(5) . .
Cu5 O25 H25A 109.5 . .
Cu5 O25 H25B 109.5 . .
H25A O25 H25B 109.5 . .
Cu5 O25 H25C 109.5 . .
H25A O25 H25C 109.5 . .
H25B O25 H25C 109.5 . .
Cu6 O26 H26A 109.5 . .
Cu6 O26 H26B 109.5 . .
H26A O26 H26B 109.5 . .
Cu6 O26 H26C 109.5 . .
H26A O26 H26C 109.5 . .
H26B O26 H26C 109.5 . .
C146 O31 Cu7 120.7(7) . .
C106 O32 Cu7 124.8(6) . .
Cu7 O34 H34A 109.5 . .
Cu7 O34 H34B 109.5 . .
H34A O34 H34B 109.5 . .
Cu7 O34 H34C 109.5 . .
H34A O34 H34C 109.5 . .
H34B O34 H34C 109.5 . .
C105 O35 Cu7 121.0(8) . .
O2 C1 O1 129.1(6) . .
O2 C1 C2 117.6(7) . .
O1 C1 C2 113.2(7) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.5(7) . .
C7 C2 C1 118.5(7) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C3 C4 C5 120.0 . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C8 122.5(6) . .
C4 C5 C8 117.4(6) . .
C5 C6 C7 120.0 . .
C5 C6 H6 120.0 . .
C7 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C9 C8 C5 175.7(6) . .
C8 C9 C10 178.4(8) . .
C11 C10 C15 120.0 . .
C11 C10 C9 119.1(6) . .
C15 C10 C9 120.9(6) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 C16 120.7(6) . .
C11 C12 C16 119.2(6) . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C25 117.5(6) . .
C15 C14 C25 122.5(6) . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C17 C16 C12 178.7(7) . .
C16 C17 C18 172.6(8) . .
C19 C18 C23 120.0 . .
C19 C18 C17 123.3(6) . .
C23 C18 C17 116.4(6) . .
C20 C19 C18 120.0 . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C19 C20 C21 120.0 . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C22 C21 C20 120.0 . .
C22 C21 C24 122.6(7) . .
C20 C21 C24 117.2(7) . .
C21 C22 C23 120.0 . .
C21 C22 H22 120.0 . .
C23 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O12 C24 O11 124.6(5) . .
O12 C24 C21 115.4(7) . .
O11 C24 C21 119.9(7) . .
C26 C25 C14 169.8(8) . .
C25 C26 C27 173.1(9) . .
C28 C27 C32 120.0 . .
C28 C27 C26 129.0(6) . .
C32 C27 C26 111.0(6) . .
C29 C28 C27 120.0 . .
C29 C28 H28 120.0 . .
C27 C28 H28 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C33 119.1(8) . .
C31 C30 C33 120.9(8) . .
C32 C31 C30 120.0 . .
C32 C31 H31 120.0 . .
C30 C31 H31 120.0 . .
C31 C32 C27 120.0 . .
C31 C32 H32 120.0 . .
C27 C32 H32 120.0 . .
O21 C33 O22 127.0(7) . .
O21 C33 C30 115.4(9) . .
O22 C33 C30 117.3(8) . .
O4 C34 O3 133.8(7) . .
O4 C34 C35 117.2(7) . .
O3 C34 C35 109.0(7) . .
C36 C35 C40 120.0 . .
C36 C35 C34 124.6(7) . .
C40 C35 C34 115.4(7) . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120.0 . .
C37 C38 C41 114.1(6) . .
C39 C38 C41 125.7(6) . .
C40 C39 C38 120.0 . .
C40 C39 H39 120.0 . .
C38 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C38 174.1(7) . .
C41 C42 C43 173.6(7) . .
C44 C43 C48 120.0 . .
C44 C43 C42 124.5(6) . .
C48 C43 C42 115.5(6) . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 C49 120.6(7) . .
C44 C45 C49 119.3(7) . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C57 C47 C46 116.7(7) . .
C57 C47 C48 123.3(7) . .
C46 C47 C48 120.0 . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C45 178.2(9) . .
C49 C50 C51 176.2(10) . .
C52 C51 C56 120.0 . .
C52 C51 C50 116.5(7) . .
C56 C51 C50 123.5(7) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C54 C53 C52 120.0 . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.0 . .
C53 C54 C125 120.8(7) . .
C55 C54 C125 119.1(7) . .
C56 C55 C54 120.0 . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C51 120.0 . .
C55 C56 H56 120.0 . .
C51 C56 H56 120.0 . .
C58 C57 C47 178.4(11) . .
C57 C58 C59 176.9(9) . .
C60 C59 C64 120.0 . .
C60 C59 C58 122.9(7) . .
C64 C59 C58 116.9(7) . .
C59 C60 C61 120.0 . .
C59 C60 H60 120.0 . .
C61 C60 H60 120.0 . .
C60 C61 C62 120.0 . .
C60 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 C65 119.8(8) . .
C61 C62 C65 120.2(8) . .
C62 C63 C64 120.0 . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C59 120.0 . .
C63 C64 H64 120.0 . .
C59 C64 H64 120.0 . .
O6 C67 O5 126.7(8) . .
O6 C67 C68 121.2(7) . .
O5 C67 C68 112.1(8) . .
C69 C68 C73 120.0 . .
C69 C68 C67 126.9(9) . .
C73 C68 C67 113.1(9) . .
C68 C69 C70 120.0 . .
C68 C69 H69 120.0 . .
C70 C69 H69 120.0 . .
C69 C70 C71 120.0 . .
C69 C70 H70 120.0 . .
C71 C70 H70 120.0 . .
C72 C71 C70 120.0 . .
C72 C71 C74 125.1(10) . .
C70 C71 C74 114.9(10) . .
C71 C72 C73 120.0 . .
C71 C72 H72 120.0 . .
C73 C72 H72 120.0 . .
C72 C73 C68 120.0 . .
C72 C73 H73 120.0 . .
C68 C73 H73 120.0 . .
C75 C74 C71 176.8(13) . .
C74 C75 C77 174.1(12) . .
C77 C76 C77 108.6(14) 6 .
C77 C76 H76 125.7 6 .
C77 C76 H76 125.7 . .
C78 C77 C76 126.1(11) . .
C78 C77 C75 122.0(10) . .
C76 C77 C75 111.7(10) . .
C77 C78 C79 125.6(13) . .
C77 C78 H78 117.2 . .
C79 C78 H78 117.2 . .
C80 C79 C78 126.1(9) . .
C80 C79 C78 126.1(9) . 6
C78 C79 C78 107.7(17) . 6
C81 C80 C79 178.5(13) . .
C80 C81 C82 175.0(12) . .
C83 C82 C83 114.2(14) 6 .
C83 C82 C81 122.9(7) 6 .
C83 C82 C81 122.9(7) . .
C84 C83 C82 123.3(11) . .
C84 C83 H83 118.3 . .
C82 C83 H83 118.3 . .
C83 C84 C85 117.8(11) . .
C83 C84 H84 121.1 . .
C85 C84 H84 121.1 . .
C84 C85 C84 123.4(12) . 6
C84 C85 C126 118.2(6) . .
C84 C85 C126 118.2(6) 6 .
O8 C86 O7 129.4(10) . .
O8 C86 C87 117.8(10) . .
O7 C86 C87 112.8(10) . .
C88 C87 C92 120.0 . .
C88 C87 C86 120.4(10) . .
C92 C87 C86 119.6(10) . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C90 120.0 . .
C88 C89 H89 120.0 . .
C90 C89 H89 120.0 . .
C91 C90 C89 120.0 . .
C91 C90 C94 115.9(9) . .
C89 C90 C94 124.1(9) . .
C90 C91 C92 120.0 . .
C90 C91 H91 120.0 . .
C92 C91 H91 120.0 . .
C91 C92 C87 120.0 . .
C91 C92 H92 120.0 . .
C87 C92 H92 120.0 . .
C94 C93 C96 176.1(12) . .
C93 C94 C90 167.9(12) . .
C96 C95 C96 110.6(15) 6_565 .
C96 C95 H95 124.7 6_565 .
C96 C95 H95 124.7 . .
C97 C96 C93 123.9(12) . .
C97 C96 C95 123.0(12) . .
C93 C96 C95 113.1(12) . .
C96 C97 C98 119.5(15) . .
C96 C97 H97 120.3 . .
C98 C97 H97 120.3 . .
C99 C98 C97 117.5(9) . .
C99 C98 C97 117.5(9) . 6_565
C97 C98 C97 124.3(18) . 6_565
C100 C99 C98 177.5(16) . .
C99 C100 C101 179.3(17) . .
C102 C101 C102 111.0(18) . 6_565
C102 C101 C100 124.4(9) . .
C102 C101 C100 124.5(9) 6_565 .
C101 C102 C103 124.8(13) . .
C101 C102 H102 117.6 . .
C103 C102 H102 117.6 . .
C104 C103 C102 123.3(11) . .
C104 C103 H103 118.3 . .
C102 C103 H103 118.3 . .
C103 C104 C103 112.5(14) . 6_565
C103 C104 C105 123.6(7) . .
C103 C104 C105 123.7(7) 6_565 .
O35 C105 O35 127.1(13) . 6_565
O35 C105 C104 115.7(7) . .
O35 C105 C104 115.7(7) 6_565 .
O32 C106 O32 122.4(9) 6_565 .
O32 C106 C107 118.8(5) 6_565 .
O32 C106 C107 118.8(5) . .
C108 C107 C108 124.2(9) 6_565 .
C108 C107 C106 117.9(5) 6_565 .
C108 C107 C106 117.9(5) . .
C109 C108 C107 118.5(8) . .
C109 C108 H108 120.7 . .
C107 C108 H108 120.7 . .
C108 C109 C110 117.6(8) . .
C108 C109 H109 121.2 . .
C110 C109 H109 121.2 . .
C109 C110 C109 123.4(10) 6_565 .
C109 C110 C111 118.1(5) 6_565 .
C109 C110 C111 118.1(5) . .
C112 C111 C110 178.0(11) . .
C111 C112 C113 178.5(11) . .
C112 C113 C114 116.3(5) . .
C112 C113 C114 116.3(5) . 6_565
C114 C113 C114 127.1(10) . 6_565
C115 C114 C113 114.9(8) . .
C115 C114 H114 122.6 . .
C113 C114 H114 122.6 . .
C114 C115 C116 123.3(9) . .
C114 C115 C117 123.0(7) . .
C116 C115 C117 113.6(9) . .
C115 C116 C115 115.6(12) 6_565 .
C115 C116 H116 122.2 6_565 .
C115 C116 H116 122.2 . .
C118 C117 C115 177.3(11) . .
C117 C118 C119 170.1(13) . .
C120 C119 C124 120.0 . .
C120 C119 C118 120.9(8) . .
C124 C119 C118 119.1(8) . .
C119 C120 C121 120.0 . .
C119 C120 H120 120.0 . .
C121 C120 H120 120.0 . .
C120 C121 C122 120.0 . .
C120 C121 H121 120.0 . .
C122 C121 H121 120.0 . .
C121 C122 C123 120.0 . .
C121 C122 C66 116.0(7) . .
C123 C122 C66 124.0(7) . .
C124 C123 C122 120.0 . .
C124 C123 H123 120.0 . .
C122 C123 H123 120.0 . .
C123 C124 C119 120.0 . .
C123 C124 H124 120.0 . .
C119 C124 H124 120.0 . .
O16 C127 O15 128.2(7) . .
O16 C127 C128 116.7(7) . .
O15 C127 C128 115.1(7) . .
C129 C128 C133 120.0 . .
C129 C128 C127 120.3(7) . .
C133 C128 C127 119.5(7) . .
C130 C129 C128 120.0 . .
C130 C129 H129 120.0 . .
C128 C129 H129 120.0 . .
C129 C130 C131 120.0 . .
C129 C130 H130 120.0 . .
C131 C130 H130 120.0 . .
C132 C131 C130 120.0 . .
C132 C131 C134 122.1(7) . .
C130 C131 C134 117.9(7) . .
C131 C132 C133 120.0 . .
C131 C132 H132 120.0 . .
C133 C132 H132 120.0 . .
C132 C133 C128 120.0 . .
C132 C133 H133 120.0 . .
C128 C133 H133 120.0 . .
C135 C134 C131 175.1(12) . .
C134 C135 C137 172.1(10) . .
C137 C136 C137 119.8(11) . 6_565
C137 C136 H136 120.1 . .
C137 C136 H136 120.1 6_565 .
C136 C137 C138 120.6(8) . .
C136 C137 C135 117.6(8) . .
C138 C137 C135 121.7(6) . .
C139 C138 C137 117.7(8) . .
C139 C138 H138 121.2 . .
C137 C138 H138 121.2 . .
C138 C139 C138 123.4(11) 6_565 .
C138 C139 C140 118.2(6) 6_565 .
C138 C139 C140 118.2(6) . .
C141 C140 C139 179.5(11) . .
C140 C141 C142 178.5(12) . .
C141 C142 C143 121.8(6) . .
C141 C142 C143 121.8(6) . 6_565
C143 C142 C143 116.4(12) . 6_565
C144 C143 C142 121.2(8) . .
C144 C143 H143 119.4 . .
C142 C143 H143 119.4 . .
C145 C144 C143 119.4(8) . .
C145 C144 H144 120.3 . .
C143 C144 H144 120.3 . .
C144 C145 C144 122.4(10) . 6_565
C144 C145 C146 118.7(5) . .
C144 C145 C146 118.7(5) 6_565 .
O31 C146 O31 128.9(12) . 6_565
O31 C146 C145 115.4(6) . .
O31 C146 C145 115.5(6) 6_565 .
C126 O33 Cu7 126.9(8) . 3_445
O33 C126 O33 118.1(14) 6 .
O33 C126 C85 120.9(7) 6 .
O33 C126 C85 120.9(7) . .
C125 O23 Cu5 124.0(5) . 3_546
C125 O24 Cu6 125.5(4) . 3_546
O24 C125 O23 122.4(7) . .
O24 C125 C54 118.0(7) . .
O23 C125 C54 119.1(7) . .
C65 O13 Cu3 120.9(3) . 1_556
C65 O14 Cu4 126.0(4) . 1_556
O14 C65 O13 123.2(5) . .
O14 C65 C62 122.6(8) . .
O13 C65 C62 114.2(7) . .
C66 O17 Cu3 122.1(4) . 3_556
C66 O18 Cu4 122.8(5) . 3_556
O18 C66 O17 125.9(8) . .
O18 C66 C122 122.5(7) . .
O17 C66 C122 111.6(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.948(4) .
Cu1 O3 1.950(4) .
Cu1 O5 1.987(4) .
Cu1 O7 1.993(5) .
Cu1 O9 2.193(4) .
Cu1 Cu2 2.6379(11) .
Cu2 O2 1.940(4) .
Cu2 O4 1.945(4) .
Cu2 O8 1.961(5) .
Cu2 O6 1.969(4) .
Cu2 O10 2.157(3) .
Cu3 O11 1.899(4) .
Cu3 O13 1.943(4) 1_554
Cu3 O17 1.996(4) 3_444
Cu3 O15 2.006(4) .
Cu3 O19 2.160(3) .
Cu3 Cu4 2.6283(12) .
Cu4 O14 1.893(4) 1_554
Cu4 O18 1.935(4) 3_444
Cu4 O12 1.949(4) .
Cu4 O16 1.957(4) .
Cu4 O20 2.162(3) .
Cu5 O21 1.969(4) 6_565
Cu5 O21 1.969(4) .
Cu5 O23 1.977(4) 8_454
Cu5 O23 1.977(4) 3_454
Cu5 O25 2.153(4) .
Cu5 Cu6 2.6312(14) .
Cu6 O22 1.931(5) 6_565
Cu6 O22 1.931(5) .
Cu6 O24 1.994(4) 8_454
Cu6 O24 1.994(4) 3_454
Cu6 O26 2.169(4) .
Cu7 O32 1.910(4) .
Cu7 O35 1.948(5) .
Cu7 O31 1.962(5) .
Cu7 O33 1.978(5) 3
Cu7 O34 2.179(3) .
Cu7 Cu7 2.6369(17) 6_565
O1 C1 1.284(7) .
O2 C1 1.253(7) .
O3 C34 1.312(7) .
O4 C34 1.218(7) .
O5 C67 1.281(6) .
O6 C67 1.254(7) .
O7 C86 1.256(8) .
O8 C86 1.230(8) .
O9 H9A 0.9700 .
O9 H9B 0.9700 .
O9 H9C 0.9700 .
O10 H10A 0.9700 .
O10 H10B 0.9700 .
O10 H10C 0.9700 .
O11 C24 1.301(7) .
O12 C24 1.278(6) .
O15 C127 1.266(6) .
O16 C127 1.225(6) .
O19 H19A 0.9700 .
O19 H19B 0.9700 .
O19 H19C 0.9700 .
O20 H20A 0.9700 .
O20 H20B 0.9700 .
O20 H20C 0.9700 .
O21 C33 1.255(8) .
O22 C33 1.266(9) .
O25 H25A 0.9700 .
O25 H25B 0.9700 .
O25 H25C 0.9700 .
O26 H26A 0.9700 .
O26 H26B 0.9700 .
O26 H26C 0.9700 .
O31 C146 1.259(4) .
O32 C106 1.275(4) .
O34 H34A 0.9700 .
O34 H34B 0.9700 .
O34 H34C 0.9700 .
O35 C105 1.260(5) .
C1 C2 1.531(6) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3 0.9400 .
C4 C5 1.3900 .
C4 H4 0.9400 .
C5 C6 1.3900 .
C5 C8 1.469(8) .
C6 C7 1.3900 .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C9 1.201(7) .
C9 C10 1.407(7) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9400 .
C12 C13 1.3900 .
C12 C16 1.475(9) .
C13 C14 1.3900 .
C13 H13 0.9400 .
C14 C15 1.3900 .
C14 C25 1.409(9) .
C15 H15 0.9400 .
C16 C17 1.203(8) .
C17 C18 1.412(8) .
C18 C19 1.3900 .
C18 C23 1.3900 .
C19 C20 1.3900 .
C19 H19 0.9400 .
C20 C21 1.3900 .
C20 H20 0.9400 .
C21 C22 1.3900 .
C21 C24 1.504(6) .
C22 C23 1.3900 .
C22 H22 0.9400 .
C23 H23 0.9400 .
C25 C26 1.164(8) .
C26 C27 1.494(10) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C28 H28 0.9400 .
C29 C30 1.3900 .
C29 H29 0.9400 .
C30 C31 1.3900 .
C30 C33 1.483(7) .
C31 C32 1.3900 .
C31 H31 0.9400 .
C32 H32 0.9400 .
C34 C35 1.580(6) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9400 .
C37 C38 1.3900 .
C37 H37 0.9400 .
C38 C39 1.3900 .
C38 C41 1.436(8) .
C39 C40 1.3900 .
C39 H39 0.9400 .
C40 H40 0.9400 .
C41 C42 1.178(7) .
C42 C43 1.436(8) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44 0.9400 .
C45 C46 1.3900 .
C45 C49 1.397(9) .
C46 C47 1.3900 .
C46 H46 0.9400 .
C47 C57 1.367(11) .
C47 C48 1.3900 .
C48 H48 0.9400 .
C49 C50 1.172(8) .
C50 C51 1.448(9) .
C51 C52 1.3900 .
C51 C56 1.3900 .
C52 C53 1.3900 .
C52 H52 0.9400 .
C53 C54 1.3900 .
C53 H53 0.9400 .
C54 C55 1.3900 .
C54 C125 1.432(7) .
C55 C56 1.3900 .
C55 H55 0.9400 .
C56 H56 0.9400 .
C57 C58 1.309(10) .
C58 C59 1.474(12) .
C59 C60 1.3900 .
C59 C64 1.3900 .
C60 C61 1.3900 .
C60 H60 0.9400 .
C61 C62 1.3900 .
C61 H61 0.9400 .
C62 C63 1.3900 .
C62 C65 1.453(6) .
C63 C64 1.3900 .
C63 H63 0.9400 .
C64 H64 0.9400 .
C67 C68 1.548(7) .
C68 C69 1.3900 .
C68 C73 1.3900 .
C69 C70 1.3900 .
C69 H69 0.9400 .
C70 C71 1.3900 .
C70 H70 0.9400 .
C71 C72 1.3900 .
C71 C74 1.437(12) .
C72 C73 1.3900 .
C72 H72 0.9400 .
C73 H73 0.9400 .
C74 C75 1.206(13) .
C75 C77 1.458(14) .
C76 C77 1.407(12) 6
C76 C77 1.407(12) .
C76 H76 0.9400 .
C77 C78 1.388(12) .
C78 C79 1.430(10) .
C78 H78 0.9400 .
C79 C80 1.301(16) .
C79 C78 1.430(10) 6
C80 C81 1.059(12) .
C81 C82 1.413(15) .
C82 C83 1.409(8) 6
C82 C83 1.409(8) .
C83 C84 1.353(10) .
C83 H83 0.9400 .
C84 C85 1.355(7) .
C84 H84 0.9400 .
C85 C84 1.355(7) 6
C85 C126 1.486(11) .
C86 C87 1.445(8) .
C87 C88 1.3900 .
C87 C92 1.3900 .
C88 C89 1.3900 .
C88 H88 0.9400 .
C89 C90 1.3900 .
C89 H89 0.9400 .
C90 C91 1.3900 .
C90 C94 1.569(14) .
C91 C92 1.3900 .
C91 H91 0.9400 .
C92 H92 0.9400 .
C93 C94 1.223(14) .
C93 C96 1.393(16) .
C95 C96 1.487(12) 6_565
C95 C96 1.487(12) .
C95 H95 0.9400 .
C96 C97 1.326(13) .
C97 C98 1.337(8) .
C97 H97 0.9400 .
C98 C99 1.325(18) .
C98 C97 1.337(8) 6_565
C99 C100 1.125(16) .
C100 C101 1.48(2) .
C101 C102 1.354(9) .
C101 C102 1.354(9) 6_565
C102 C103 1.481(12) .
C102 H102 0.9400 .
C103 C104 1.355(10) .
C103 H103 0.9400 .
C104 C103 1.355(10) 6_565
C104 C105 1.468(11) .
C105 O35 1.260(5) 6_565
C106 O32 1.275(4) 6_565
C106 C107 1.554(10) .
C107 C108 1.398(6) 6_565
C107 C108 1.399(6) .
C108 C109 1.348(9) .
C108 H108 0.9400 .
C109 C110 1.422(7) .
C109 H109 0.9400 .
C110 C109 1.421(7) 6_565
C110 C111 1.517(15) .
C111 C112 1.285(16) .
C112 C113 1.347(15) .
C113 C114 1.397(7) .
C113 C114 1.397(7) 6_565
C114 C115 1.357(11) .
C114 H114 0.9400 .
C115 C116 1.444(9) .
C115 C117 1.533(12) .
C116 C115 1.444(9) 6_565
C116 H116 0.9400 .
C117 C118 1.145(9) .
C118 C119 1.397(9) .
C119 C120 1.3900 .
C119 C124 1.3900 .
C120 C121 1.3900 .
C120 H120 0.9400 .
C121 C122 1.3900 .
C121 H121 0.9400 .
C122 C123 1.3900 .
C122 C66 1.519(7) .
C123 C124 1.3900 .
C123 H123 0.9400 .
C124 H124 0.9400 .
C127 C128 1.491(7) .
C128 C129 1.3900 .
C128 C133 1.3900 .
C129 C130 1.3900 .
C129 H129 0.9400 .
C130 C131 1.3900 .
C130 H130 0.9400 .
C131 C132 1.3900 .
C131 C134 1.482(10) .
C132 C133 1.3900 .
C132 H132 0.9400 .
C133 H133 0.9400 .
C134 C135 1.188(9) .
C135 C137 1.447(11) .
C136 C137 1.387(8) .
C136 C137 1.388(8) 6_565
C136 H136 0.9400 .
C137 C138 1.389(9) .
C138 C139 1.380(6) .
C138 H138 0.9400 .
C139 C138 1.380(6) 6_565
C139 C140 1.512(14) .
C140 C141 1.076(11) .
C141 C142 1.412(13) .
C142 C143 1.436(7) .
C142 C143 1.436(7) 6_565
C143 C144 1.413(9) .
C143 H143 0.9400 .
C144 C145 1.375(6) .
C144 H144 0.9400 .
C145 C144 1.375(6) 6_565
C145 C146 1.538(15) .
C146 O31 1.259(4) 6_565
O33 C126 1.296(7) .
O33 Cu7 1.978(5) 3_445
C126 O33 1.296(7) 6
O23 C125 1.273(7) .
O23 Cu5 1.977(4) 3_546
O24 C125 1.237(6) .
O24 Cu6 1.994(4) 3_546
O13 C65 1.331(7) .
O13 Cu3 1.943(4) 1_556
O14 C65 1.254(6) .
O14 Cu4 1.893(4) 1_556
O17 C66 1.325(7) .
O17 Cu3 1.996(4) 3_556
O18 C66 1.196(7) .
O18 Cu4 1.935(4) 3_556
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 -0.005 -0.003 -0.005 88500 17006 ' '
