#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:48:58 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180236 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/22/7112224.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_7112224
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           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 92.690(4)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   47.493(2)
_cell_length_b                   51.7515(19)
_cell_length_c                   32.9674(14)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      40.1475
_cell_measurement_theta_min      2.9021
_cell_volume                     80939(6)
_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 0.467
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'phi or omega oscillation scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_unetI/netI     0.1415
_diffrn_reflns_Laue_measured_fraction_full 0.467
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            76760
_diffrn_reflns_point_group_measured_fraction_full 0.467
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         49.238
_diffrn_reflns_theta_min         1.263
_diffrn_source                   'IuS microfocus source'
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.750
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction

;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.413
_exptl_crystal_description       plate
_exptl_crystal_F_000             10224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;

;
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1327
_refine_ls_number_reflns         34233
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0794
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1133P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16444
_reflns_number_total             34233
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3cc49829h2.cif
_cod_data_source_block           TCM-4'
_cod_database_code               7112224
#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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.14008(2) 0.85379(2) 0.27209(3) 0.0845(3) Uani 1 1 d . . .
Cu2 Cu 0.18212(2) 0.88685(2) 0.27657(3) 0.0807(3) Uani 1 1 d . . .
Cu3 Cu 0.38836(2) 0.87637(2) 0.79145(3) 0.0824(3) Uani 1 1 d . . .
Cu4 Cu 0.43214(2) 0.84531(2) 0.79568(3) 0.0820(3) Uani 1 1 d . . .
Cu5 Cu 0.78388(2) 1.00307(2) 0.58515(3) 0.0772(3) Uani 1 1 d . . .
Cu6 Cu 0.77829(2) 1.00119(2) 0.50545(3) 0.0761(3) Uani 1 1 d . . .
O1 O 0.16667(11) 0.83294(8) 0.30682(14) 0.0904(15) Uani 1 1 d . . .
O2 O 0.19932(8) 0.86364(9) 0.31654(13) 0.0907(14) Uani 1 1 d . . .
O3 O 1.12253(9) 1.11922(8) 0.73723(14) 0.1010(14) Uani 1 1 d . . .
O4 O 1.16082(10) 1.09334(8) 0.73774(14) 0.0921(15) Uani 1 1 d . . .
O5 O 0.15802(12) 0.83902(8) 1.22613(15) 0.1008(15) Uani 1 1 d . . .
O6 O 0.19596(10) 0.86364(9) 1.23463(15) 0.1011(17) Uani 1 1 d . . .
O7 O 1.12741(9) 0.87147(8) 0.31849(14) 0.0911(15) Uani 1 1 d . . .
O8 O 1.16043(10) 0.90302(7) 0.31894(14) 0.0781(13) Uani 1 1 d . . .
O9 O 0.10525(9) 0.82727(8) 0.27151(14) 0.1295(17) Uani 1 1 d . . .
H9A H 0.1069 0.8163 0.2953 0.194 Uiso 0.6667 1 calc R U P
H9B H 0.1054 0.8167 0.2472 0.194 Uiso 0.6667 1 calc R U P
H9C H 0.0877 0.8369 0.2717 0.194 Uiso 0.6667 1 calc R U P
O10 O 0.21762(9) 0.91450(7) 0.28406(18) 0.154(2) Uani 1 1 d . . .
H10A H 0.2309 0.9114 0.2632 0.231 Uiso 0.6667 1 calc R U P
H10B H 0.2270 0.9121 0.3106 0.231 Uiso 0.6667 1 calc R U P
H10C H 0.2105 0.9320 0.2817 0.231 Uiso 0.6667 1 calc R U P
O11 O 0.37712(10) 0.85568(9) 0.74381(15) 0.1009(16) Uani 1 1 d . . .
O12 O 0.41366(11) 0.82736(8) 0.74980(14) 0.0904(14) Uani 1 1 d . . .
O13 O 0.40601(10) 1.10800(8) 0.34016(14) 0.0928(14) Uani 1 1 d . . .
O14 O 0.44483(9) 1.13204(8) 0.34024(13) 0.0900(14) Uani 1 1 d . . .
O15 O 0.41184(10) 0.89728(8) 0.75851(15) 0.0988(16) Uani 1 1 d . . .
O16 O 0.44829(8) 0.87019(9) 0.75814(12) 0.0875(13) Uani 1 1 d . . .
O17 O 0.37161(12) 0.85096(10) 0.82529(16) 0.111(2) Uani 1 1 d . . .
O18 O 0.40854(12) 0.82524(8) 0.83317(14) 0.1020(15) Uani 1 1 d . . .
O19 O 0.35340(9) 0.90210(8) 0.78782(16) 0.1383(18) Uani 1 1 d . . .
H19A H 0.3383 0.8952 0.8035 0.207 Uiso 0.6667 1 calc R U P
H19B H 0.3468 0.9040 0.7597 0.207 Uiso 0.6667 1 calc R U P
H19C H 0.3591 0.9188 0.7986 0.207 Uiso 0.6667 1 calc R U P
O20 O 0.47218(12) 0.82291(8) 0.80121(14) 0.153(2) Uani 1 1 d . . .
H20A H 0.4709 0.8100 0.8224 0.230 Uiso 0.6667 1 calc R U P
H20B H 0.4877 0.8345 0.8081 0.230 Uiso 0.6667 1 calc R U P
H20C H 0.4754 0.8144 0.7756 0.230 Uiso 0.6667 1 calc R U P
O21 O 0.74418(9) 1.00661(8) 0.58384(17) 0.0938(17) Uani 1 1 d . . .
O22 O 0.73870(9) 1.00802(7) 0.51578(16) 0.0907(15) Uani 1 1 d . . .
O23 O 0.82380(9) 0.99848(8) 0.57772(17) 0.0937(17) Uani 1 1 d . . .
O24 O 0.81914(10) 0.99341(7) 0.51112(17) 0.0928(15) Uani 1 1 d . . .
O25 O 0.28872(8) 0.54075(8) 0.57471(16) 0.0859(15) Uani 1 1 d . . .
O26 O 0.28615(9) 0.53787(8) 0.50864(17) 0.1020(18) Uani 1 1 d . . .
O27 O 0.27961(9) 0.53477(8) 1.07987(16) 0.0948(15) Uani 1 1 d . . .
O28 O 0.27147(9) 0.53537(8) 1.01305(16) 0.0932(15) Uani 1 1 d . . .
O29 O 0.79411(12) 1.00830(8) 0.65270(14) 0.173(3) Uani 1 1 d . . .
H29A H 0.7820 1.0216 0.6633 0.260 Uiso 0.6667 1 calc R U P
H29B H 0.8137 1.0134 0.6570 0.260 Uiso 0.6667 1 calc R U P
H29C H 0.7910 0.9921 0.6667 0.260 Uiso 0.6667 1 calc R U P
O30 O 0.77491(9) 0.99976(8) 0.43962(13) 0.1169(15) Uani 1 1 d . . .
H30A H 0.7773 1.0170 0.4288 0.175 Uiso 0.6667 1 calc R U P
H30B H 0.7565 0.9931 0.4309 0.175 Uiso 0.6667 1 calc R U P
H30C H 0.7894 0.9885 0.4298 0.175 Uiso 0.6667 1 calc R U P
C1 C 0.18929(18) 0.84001(16) 0.3229(2) 0.085(2) Uani 1 1 d . . .
C2 C 0.20761(12) 0.82342(11) 0.34658(14) 0.088(2) Uani 1 1 d G . .
C3 C 0.20041(10) 0.79749(12) 0.34966(16) 0.113(3) Uani 1 1 d G . .
H3 H 0.1844 0.7911 0.3350 0.136 Uiso 1 1 calc R U .
C4 C 0.21681(14) 0.78106(7) 0.37434(19) 0.117(3) Uani 1 1 d G . .
H4 H 0.2119 0.7635 0.3764 0.140 Uiso 1 1 calc R U .
C5 C 0.24042(13) 0.79058(11) 0.39596(15) 0.108(2) Uani 1 1 d G . .
C6 C 0.24762(10) 0.81651(12) 0.39289(16) 0.114(3) Uani 1 1 d G . .
H6 H 0.2636 0.8229 0.4075 0.137 Uiso 1 1 calc R U .
C7 C 0.23122(13) 0.83294(7) 0.36820(17) 0.103(2) Uani 1 1 d G . .
H7 H 0.2361 0.8505 0.3661 0.123 Uiso 1 1 calc R U .
C8 C 0.2571(2) 0.77383(14) 0.4252(3) 0.117(3) Uani 1 1 d . . .
C9 C 0.26973(19) 0.76178(13) 0.4504(3) 0.115(3) Uani 1 1 d . . .
C10 C 0.28588(10) 0.74893(10) 0.48051(15) 0.093(2) Uani 1 1 d G . .
C11 C 0.30125(12) 0.76359(6) 0.50909(18) 0.115(3) Uani 1 1 d G . .
H11 H 0.3008 0.7817 0.5076 0.138 Uiso 1 1 calc R U .
C12 C 0.31731(11) 0.75144(10) 0.53984(15) 0.104(3) Uani 1 1 d G . .
C13 C 0.31799(10) 0.72462(10) 0.54201(14) 0.106(2) Uani 1 1 d G . .
H13 H 0.3289 0.7164 0.5628 0.128 Uiso 1 1 calc R U .
C14 C 0.30262(12) 0.70996(6) 0.51343(17) 0.116(3) Uani 1 1 d G . .
C15 C 0.28656(10) 0.72211(10) 0.48268(14) 0.104(2) Uani 1 1 d G . .
H15 H 0.2762 0.7122 0.4634 0.124 Uiso 1 1 calc R U .
C16 C 0.33060(18) 0.76601(15) 0.5719(3) 0.120(3) Uani 1 1 d . . .
C17 C 0.3423(2) 0.77870(15) 0.6018(3) 0.132(3) Uani 1 1 d . . .
C18 C 0.35556(16) 0.79320(13) 0.63296(17) 0.129(3) Uani 1 1 d G . .
C19 C 0.34344(12) 0.81655(15) 0.6435(2) 0.178(4) Uani 1 1 d G . .
H19 H 0.3276 0.8228 0.6285 0.213 Uiso 1 1 calc R U .
C20 C 0.35481(16) 0.83063(10) 0.6763(2) 0.147(4) Uani 1 1 d G . .
H20 H 0.3466 0.8464 0.6834 0.176 Uiso 1 1 calc R U .
C21 C 0.37830(15) 0.82136(14) 0.69843(16) 0.102(2) Uani 1 1 d G . .
C22 C 0.39042(11) 0.79801(16) 0.6879(2) 0.122(3) Uani 1 1 d G . .
H22 H 0.4063 0.7917 0.7028 0.147 Uiso 1 1 calc R U .
C23 C 0.37906(16) 0.78393(10) 0.6551(2) 0.139(4) Uani 1 1 d G . .
H23 H 0.3873 0.7681 0.6480 0.167 Uiso 1 1 calc R U .
C24 C 0.3896(2) 0.83558(18) 0.7335(2) 0.090(2) Uani 1 1 d . . .
C25 C 0.30135(15) 0.68231(14) 0.5177(2) 0.124(3) Uani 1 1 d . . .
C26 C 0.29999(15) 0.65880(14) 0.5241(2) 0.111(3) Uani 1 1 d . . .
C27 C 0.29864(10) 0.63230(7) 0.5283(2) 0.107(3) Uani 1 1 d G . .
C28 C 0.29231(10) 0.61717(11) 0.49427(14) 0.126(3) Uani 1 1 d G . .
H28 H 0.2902 0.6249 0.4685 0.151 Uiso 1 1 calc R U .
C29 C 0.28916(10) 0.59060(10) 0.49832(15) 0.114(3) Uani 1 1 d G . .
H29 H 0.2849 0.5804 0.4753 0.136 Uiso 1 1 calc R U .
C30 C 0.29234(9) 0.57917(6) 0.53642(19) 0.089(2) Uani 1 1 d G . .
C31 C 0.29867(9) 0.59431(10) 0.57046(14) 0.0820(19) Uani 1 1 d G . .
H31 H 0.3008 0.5866 0.5962 0.098 Uiso 1 1 calc R U .
C32 C 0.30182(9) 0.62088(10) 0.56641(15) 0.094(2) Uani 1 1 d G . .
H32 H 0.3061 0.6311 0.5894 0.113 Uiso 1 1 calc R U .
C33 C 0.28883(15) 0.55161(13) 0.5410(4) 0.117(4) Uani 1 1 d . . .
C34 C 0.4330(2) 0.89156(14) 0.74306(19) 0.086(2) Uani 1 1 d . . .
C35 C 0.45045(14) 0.90814(11) 0.71858(14) 0.097(2) Uani 1 1 d G . .
C36 C 0.43589(9) 0.92989(14) 0.70447(18) 0.127(3) Uani 1 1 d G . .
H36 H 0.4174 0.9329 0.7123 0.153 Uiso 1 1 calc R U .
C37 C 0.44867(14) 0.94717(10) 0.67881(18) 0.121(3) Uani 1 1 d G . .
H37 H 0.4388 0.9619 0.6693 0.145 Uiso 1 1 calc R U .
C38 C 0.47602(15) 0.94269(11) 0.66726(14) 0.102(2) Uani 1 1 d G . .
C39 C 0.49058(9) 0.92093(14) 0.68137(18) 0.112(2) Uani 1 1 d G . .
H39 H 0.5091 0.9179 0.6736 0.134 Uiso 1 1 calc R U .
C40 C 0.47779(14) 0.90365(9) 0.70703(17) 0.090(2) Uani 1 1 d G . .
H40 H 0.4876 0.8889 0.7166 0.108 Uiso 1 1 calc R U .
C41 C 0.48868(16) 0.95980(17) 0.6422(2) 0.117(3) Uani 1 1 d . . .
C42 C 0.49917(14) 0.97505(17) 0.6175(2) 0.109(2) Uani 1 1 d . . .
C43 C 0.51122(14) 0.99361(9) 0.58978(15) 0.106(2) Uani 1 1 d G . .
C44 C 0.54046(13) 0.99437(9) 0.58932(15) 0.096(2) Uani 1 1 d G . .
H44 H 0.5514 0.9838 0.6071 0.115 Uiso 1 1 calc R U .
C45 C 0.55352(8) 1.01071(11) 0.56253(19) 0.091(2) Uani 1 1 d G . .
C46 C 0.53735(14) 1.02631(9) 0.53620(15) 0.103(2) Uani 1 1 d G . .
H46 H 0.5462 1.0374 0.5181 0.123 Uiso 1 1 calc R U .
C47 C 0.50811(14) 1.02555(9) 0.53666(14) 0.095(2) Uani 1 1 d G . .
C48 C 0.49504(8) 1.00921(11) 0.56345(18) 0.103(3) Uani 1 1 d G . .
H48 H 0.4753 1.0087 0.5638 0.123 Uiso 1 1 calc R U .
C49 C 0.5841(2) 1.01165(13) 0.5609(3) 0.126(3) Uani 1 1 d . . .
C50 C 0.6097(2) 1.01176(15) 0.5599(3) 0.134(3) Uani 1 1 d . . .
C51 C 0.63956(9) 1.01242(10) 0.5585(3) 0.119(3) Uani 1 1 d G . .
C52 C 0.65722(16) 1.01062(10) 0.59326(18) 0.132(3) Uani 1 1 d G . .
H52 H 0.6495 1.0101 0.6190 0.158 Uiso 1 1 calc R U .
C53 C 0.68626(15) 1.00961(9) 0.5899(2) 0.112(3) Uani 1 1 d G . .
H53 H 0.6982 1.0084 0.6134 0.134 Uiso 1 1 calc R U .
C54 C 0.69766(9) 1.01041(8) 0.5519(3) 0.089(2) Uani 1 1 d G . .
C55 C 0.68000(18) 1.01221(10) 0.51715(18) 0.121(3) Uani 1 1 d G . .
H55 H 0.6877 1.0128 0.4914 0.146 Uiso 1 1 calc R U .
C56 C 0.65095(16) 1.01322(10) 0.5205(2) 0.156(4) Uani 1 1 d G . .
H56 H 0.6390 1.0144 0.4970 0.187 Uiso 1 1 calc R U .
C57 C 0.72859(13) 1.00845(11) 0.5519(4) 0.090(3) Uani 1 1 d . . .
C58 C 0.49153(15) 1.04013(15) 0.5092(2) 0.102(3) Uani 1 1 d . . .
C59 C 0.48009(16) 1.05407(15) 0.4861(3) 0.110(3) Uani 1 1 d . . .
C60 C 0.46568(16) 1.07006(10) 0.45337(14) 0.105(2) Uani 1 1 d G . .
C61 C 0.43801(15) 1.06589(9) 0.4393(2) 0.118(3) Uani 1 1 d G . .
H61 H 0.4271 1.0532 0.4514 0.141 Uiso 1 1 calc R U .
C62 C 0.42652(9) 1.08056(12) 0.4073(2) 0.099(2) Uani 1 1 d G . .
H62 H 0.4078 1.0777 0.3978 0.119 Uiso 1 1 calc R U .
C63 C 0.44270(15) 1.09940(10) 0.38940(14) 0.082(2) Uani 1 1 d G . .
C64 C 0.47037(14) 1.10357(9) 0.40347(19) 0.109(2) Uani 1 1 d G . .
H64 H 0.4813 1.1163 0.3914 0.131 Uiso 1 1 calc R U .
C65 C 0.48186(9) 1.08890(12) 0.4355(2) 0.123(3) Uani 1 1 d G . .
H65 H 0.5006 1.0917 0.4450 0.148 Uiso 1 1 calc R U .
C66 C 0.43013(18) 1.11365(15) 0.3553(2) 0.080(2) Uani 1 1 d . . .
C67 C 0.3824(2) 0.83196(19) 0.8398(3) 0.108(3) Uani 1 1 d . . .
C68 C 0.36833(15) 0.81321(12) 0.86660(15) 0.102(2) Uani 1 1 d G . .
C69 C 0.38136(11) 0.79140(14) 0.8834(2) 0.145(3) Uani 1 1 d G . .
H69 H 0.3998 0.7871 0.8767 0.174 Uiso 1 1 calc R U .
C70 C 0.36711(17) 0.77592(10) 0.9101(2) 0.161(4) Uani 1 1 d G . .
H70 H 0.3759 0.7612 0.9215 0.194 Uiso 1 1 calc R U .
C71 C 0.33983(17) 0.78226(13) 0.92006(17) 0.106(2) Uani 1 1 d G . .
C72 C 0.32681(11) 0.80408(15) 0.9032(2) 0.188(4) Uani 1 1 d G . .
H72 H 0.3084 0.8084 0.9100 0.225 Uiso 1 1 calc R U .
C73 C 0.34106(16) 0.81955(11) 0.8765(2) 0.160(4) Uani 1 1 d G . .
H73 H 0.3323 0.8343 0.8651 0.191 Uiso 1 1 calc R U .
C74 C 0.32321(19) 0.76751(15) 0.9466(3) 0.126(3) Uani 1 1 d . . .
C75 C 0.31105(18) 0.75658(14) 0.9715(3) 0.119(3) Uani 1 1 d . . .
C76 C 0.29434(11) 0.74448(11) 1.00241(15) 0.120(3) Uani 1 1 d G . .
C77 C 0.29294(10) 0.71775(10) 1.00602(15) 0.112(3) Uani 1 1 d G . .
H77 H 0.3025 0.7072 0.9881 0.134 Uiso 1 1 calc R U .
C78 C 0.27738(12) 0.70670(7) 1.03619(18) 0.117(3) Uani 1 1 d G . .
C79 C 0.26321(11) 0.72237(11) 1.06275(15) 0.116(3) Uani 1 1 d G . .
H79 H 0.2527 0.7149 1.0832 0.140 Uiso 1 1 calc R U .
C80 C 0.26461(11) 0.74910(10) 1.05914(16) 0.118(3) Uani 1 1 d G . .
C81 C 0.28018(12) 0.76015(7) 1.02897(19) 0.110(3) Uani 1 1 d G . .
H81 H 0.2811 0.7782 1.0265 0.132 Uiso 1 1 calc R U .
C82 C 0.27496(18) 0.68075(14) 1.0394(3) 0.152(4) Uani 1 1 d . . .
C83 C 0.27319(17) 0.65564(17) 1.0421(2) 0.137(3) Uani 1 1 d . . .
C84 C 0.27193(11) 0.62867(7) 1.0432(2) 0.131(3) Uani 1 1 d G U .
C85 C 0.26840(11) 0.61454(12) 1.00745(15) 0.133(3) Uani 1 1 d G . .
H85 H 0.2658 0.6231 0.9824 0.160 Uiso 1 1 calc R U .
C86 C 0.26871(11) 0.58769(12) 1.00870(16) 0.124(3) Uani 1 1 d G . .
H86 H 0.2663 0.5781 0.9845 0.149 Uiso 1 1 calc R U .
C87 C 0.27256(10) 0.57498(7) 1.0457(2) 0.104(3) Uani 1 1 d G . .
C88 C 0.27609(11) 0.58911(11) 1.08142(16) 0.121(3) Uani 1 1 d G . .
H88 H 0.2787 0.5805 1.1064 0.145 Uiso 1 1 calc R U .
C89 C 0.27578(12) 0.61596(11) 1.08016(16) 0.145(3) Uani 1 1 d G . .
H89 H 0.2782 0.6255 1.1043 0.174 Uiso 1 1 calc R U .
C90 C 0.27632(13) 0.54774(11) 1.0467(4) 0.090(3) Uani 1 1 d . U .
C91 C 0.24988(18) 0.76592(15) 1.0844(3) 0.124(3) Uani 1 1 d . . .
C92 C 0.23849(19) 0.78017(16) 1.1073(3) 0.130(3) Uani 1 1 d . . .
C93 C 0.22394(17) 0.79729(13) 1.13389(17) 0.137(3) Uani 1 1 d G . .
C94 C 0.19653(17) 0.79183(10) 1.1442(2) 0.155(4) Uani 1 1 d G . .
H94 H 0.1871 0.7773 1.1330 0.186 Uiso 1 1 calc R U .
C95 C 0.18304(10) 0.80780(15) 1.1711(2) 0.138(3) Uani 1 1 d G . .
H95 H 0.1645 0.8041 1.1780 0.165 Uiso 1 1 calc R U .
C96 C 0.19696(17) 0.82924(12) 1.18764(15) 0.108(2) Uani 1 1 d G . .
C97 C 0.22438(17) 0.83470(10) 1.1773(2) 0.132(3) Uani 1 1 d G . .
H97 H 0.2338 0.8492 1.1885 0.158 Uiso 1 1 calc R U .
C98 C 0.23787(11) 0.81873(15) 1.1505(2) 0.150(3) Uani 1 1 d G . .
H98 H 0.2564 0.8224 1.1435 0.180 Uiso 1 1 calc R U .
C99 C 0.1828(2) 0.84552(18) 1.2166(2) 0.089(3) Uani 1 1 d . . .
C100 C 0.83462(15) 0.99373(12) 0.5454(4) 0.090(3) Uani 1 1 d . . .
C101 C 0.86407(9) 0.98816(8) 0.5432(2) 0.082(2) Uani 1 1 d G . .
C102 C 0.87559(14) 0.97947(9) 0.50766(17) 0.108(3) Uani 1 1 d G . .
H102 H 0.8639 0.9769 0.4842 0.129 Uiso 1 1 calc R U .
C103 C 0.90433(15) 0.97457(8) 0.50689(17) 0.112(3) Uani 1 1 d G . .
H103 H 0.9121 0.9687 0.4829 0.134 Uiso 1 1 calc R U .
C104 C 0.92156(9) 0.97835(9) 0.5416(2) 0.102(2) Uani 1 1 d G . .
C105 C 0.91004(15) 0.98704(9) 0.57715(17) 0.119(3) Uani 1 1 d G . .
H105 H 0.9217 0.9896 0.6006 0.143 Uiso 1 1 calc R U .
C106 C 0.88130(16) 0.99194(8) 0.57792(17) 0.098(2) Uani 1 1 d G . .
H106 H 0.8735 0.9978 0.6019 0.118 Uiso 1 1 calc R U .
C107 C 0.95202(17) 0.97649(13) 0.5387(3) 0.114(3) Uani 1 1 d . . .
C108 C 0.97606(18) 0.97560(13) 0.5387(2) 0.114(3) Uani 1 1 d . . .
C109 C 1.00734(8) 0.97671(11) 0.5400(2) 0.114(3) Uani 1 1 d G . .
C110 C 1.02331(13) 0.96275(9) 0.51334(15) 0.109(3) Uani 1 1 d G . .
H110 H 1.0144 0.9519 0.4939 0.130 Uiso 1 1 calc R U .
C111 C 1.05252(13) 0.96488(9) 0.51547(16) 0.090(2) Uani 1 1 d G . .
C112 C 1.06575(8) 0.98096(11) 0.54425(19) 0.100(2) Uani 1 1 d G . .
H112 H 1.0855 0.9824 0.5457 0.120 Uiso 1 1 calc R U .
C113 C 1.04978(14) 0.99492(9) 0.57091(15) 0.099(2) Uani 1 1 d G . .
C114 C 1.02057(14) 0.99280(10) 0.56878(16) 0.109(3) Uani 1 1 d G . .
H114 H 1.0098 1.0022 0.5868 0.131 Uiso 1 1 calc R U .
C115 C 1.06754(16) 0.95172(14) 0.4861(3) 0.104(2) Uani 1 1 d . . .
C116 C 1.08094(16) 0.94164(14) 0.4614(3) 0.111(3) Uani 1 1 d . . .
C117 C 1.09687(14) 0.92837(11) 0.42952(13) 0.102(2) Uani 1 1 d G . .
C118 C 1.08530(9) 0.90683(12) 0.40983(19) 0.115(2) Uani 1 1 d G . .
H118 H 1.0679 0.9002 0.4175 0.139 Uiso 1 1 calc R U .
C119 C 1.09946(13) 0.89509(8) 0.37880(17) 0.104(2) Uani 1 1 d G . .
H119 H 1.0916 0.8805 0.3655 0.125 Uiso 1 1 calc R U .
C120 C 1.12519(13) 0.90489(11) 0.36747(13) 0.078(2) Uani 1 1 d G . .
C121 C 1.13675(9) 0.92643(11) 0.38717(19) 0.084(2) Uani 1 1 d G . .
H121 H 1.1541 0.9331 0.3795 0.101 Uiso 1 1 calc R U .
C122 C 1.12259(14) 0.93817(8) 0.41819(17) 0.100(2) Uani 1 1 d G . .
H122 H 1.1304 0.9527 0.4315 0.120 Uiso 1 1 calc R U .
C123 C 1.1402(2) 0.89332(18) 0.33346(19) 0.090(3) Uani 1 1 d . . .
C124 C 1.06429(15) 1.01275(15) 0.5984(3) 0.112(3) Uani 1 1 d . . .
C125 C 1.07575(16) 1.02855(18) 0.6203(2) 0.117(3) Uani 1 1 d . . .
C126 C 1.09125(16) 1.04614(12) 0.64598(15) 0.120(3) Uani 1 1 d G . .
C127 C 1.11936(16) 1.04207(9) 0.65787(18) 0.127(3) Uani 1 1 d G . .
H127 H 1.1290 1.0276 0.6482 0.152 Uiso 1 1 calc R U .
C128 C 1.13330(10) 1.05940(14) 0.68402(18) 0.111(3) Uani 1 1 d G . .
H128 H 1.1523 1.0566 0.6921 0.133 Uiso 1 1 calc R U .
C129 C 1.11911(15) 1.08081(11) 0.69828(14) 0.092(2) Uani 1 1 d G . .
C130 C 1.09099(15) 1.08488(10) 0.68639(18) 0.127(3) Uani 1 1 d G . .
H130 H 1.0814 1.0994 0.6960 0.152 Uiso 1 1 calc R U .
C131 C 1.07706(10) 1.06755(15) 0.66024(19) 0.136(3) Uani 1 1 d G . .
H131 H 1.0580 1.0703 0.6522 0.163 Uiso 1 1 calc R U .
C132 C 1.1365(2) 1.09782(15) 0.7234(2) 0.093(2) Uani 1 1 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
O7 Cu1 O5 171.3(2) 1_455 1_554
O7 Cu1 O3 89.26(18) 1_455 6_475
O5 Cu1 O3 90.74(19) 1_554 6_475
O7 Cu1 O1 90.81(18) 1_455 .
O5 Cu1 O1 86.86(18) 1_554 .
O3 Cu1 O1 164.5(2) 6_475 .
O7 Cu1 O9 92.40(19) 1_455 .
O5 Cu1 O9 96.2(2) 1_554 .
O3 Cu1 O9 98.23(19) 6_475 .
O1 Cu1 O9 97.28(19) . .
O7 Cu1 Cu2 84.84(14) 1_455 .
O5 Cu1 Cu2 86.54(16) 1_554 .
O3 Cu1 Cu2 82.57(14) 6_475 .
O1 Cu1 Cu2 81.97(15) . .
O9 Cu1 Cu2 177.12(14) . .
O4 Cu2 O2 172.1(2) 6_475 .
O4 Cu2 O8 88.21(18) 6_475 1_455
O2 Cu2 O8 89.94(17) . 1_455
O4 Cu2 O6 92.34(19) 6_475 1_554
O2 Cu2 O6 87.44(19) . 1_554
O8 Cu2 O6 164.7(2) 1_455 1_554
O4 Cu2 O10 96.03(19) 6_475 .
O2 Cu2 O10 91.73(19) . .
O8 Cu2 O10 93.85(18) 1_455 .
O6 Cu2 O10 101.25(19) 1_554 .
O4 Cu2 Cu1 86.23(15) 6_475 .
O2 Cu2 Cu1 85.96(14) . .
O8 Cu2 Cu1 83.97(13) 1_455 .
O6 Cu2 Cu1 80.85(15) 1_554 .
O10 Cu2 Cu1 176.81(16) . .
O17 Cu3 O15 168.2(2) . .
O17 Cu3 O13 88.8(2) . 6_576
O15 Cu3 O13 89.62(19) . 6_576
O17 Cu3 O11 89.2(2) . .
O15 Cu3 O11 89.9(2) . .
O13 Cu3 O11 168.2(2) 6_576 .
O17 Cu3 O19 96.8(2) . .
O15 Cu3 O19 95.0(2) . .
O13 Cu3 O19 95.2(2) 6_576 .
O11 Cu3 O19 96.6(2) . .
O17 Cu3 Cu4 84.17(18) . .
O15 Cu3 Cu4 84.02(14) . .
O13 Cu3 Cu4 84.35(15) 6_576 .
O11 Cu3 Cu4 83.85(15) . .
O19 Cu3 Cu4 178.96(14) . .
O12 Cu4 O14 169.2(2) . 6_576
O12 Cu4 O16 89.91(17) . .
O14 Cu4 O16 87.96(17) 6_576 .
O12 Cu4 O18 89.26(18) . .
O14 Cu4 O18 90.52(18) 6_576 .
O16 Cu4 O18 167.5(2) . .
O12 Cu4 O20 99.6(2) . .
O14 Cu4 O20 91.1(2) 6_576 .
O16 Cu4 O20 92.04(18) . .
O18 Cu4 O20 100.4(2) . .
O12 Cu4 Cu3 85.64(15) . .
O14 Cu4 Cu3 83.58(14) 6_576 .
O16 Cu4 Cu3 84.09(14) . .
O18 Cu4 Cu3 83.42(16) . .
O20 Cu4 Cu3 173.49(15) . .
O21 Cu5 O23 171.3(2) . .
O21 Cu5 O27 89.76(17) . 8_565
O23 Cu5 O27 87.95(17) . 8_565
O21 Cu5 O25 91.39(17) . 3
O23 Cu5 O25 88.66(17) . 3
O27 Cu5 O25 164.9(2) 8_565 3
O21 Cu5 O29 100.2(2) . .
O23 Cu5 O29 88.5(2) . .
O27 Cu5 O29 102.75(18) 8_565 .
O25 Cu5 O29 91.81(18) 3 .
O21 Cu5 Cu6 85.81(17) . .
O23 Cu5 Cu6 85.56(17) . .
O27 Cu5 Cu6 82.53(15) 8_565 .
O25 Cu5 Cu6 82.58(15) 3 .
O29 Cu5 Cu6 171.89(15) . .
O26 Cu6 O28 169.4(2) 3 8_565
O26 Cu6 O22 89.87(18) 3 .
O28 Cu6 O22 89.21(17) 8_565 .
O26 Cu6 O24 90.50(17) 3 .
O28 Cu6 O24 87.60(17) 8_565 .
O22 Cu6 O24 164.5(2) . .
O26 Cu6 O30 95.3(2) 3 .
O28 Cu6 O30 95.22(18) 8_565 .
O22 Cu6 O30 98.8(2) . .
O24 Cu6 O30 96.5(2) . .
O26 Cu6 Cu5 84.22(17) 3 .
O28 Cu6 Cu5 85.22(16) 8_565 .
O22 Cu6 Cu5 82.67(16) . .
O24 Cu6 Cu5 82.00(16) . .
O30 Cu6 Cu5 178.44(12) . .
C1 O1 Cu1 127.3(5) . .
C1 O2 Cu2 122.3(4) . .
C132 O3 Cu1 124.4(5) . 6_676
C132 O4 Cu2 127.6(5) . 6_676
C99 O5 Cu1 122.3(5) . 1_556
C99 O6 Cu2 127.6(5) . 1_556
C123 O7 Cu1 122.4(4) . 1_655
C123 O8 Cu2 124.1(5) . 1_655
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 123.9(5) . .
C24 O12 Cu4 121.0(5) . .
C66 O13 Cu3 125.1(5) . 6_575
C66 O14 Cu4 125.2(4) . 6_575
C34 O15 Cu3 128.8(5) . .
C34 O16 Cu4 121.9(4) . .
C67 O17 Cu3 127.7(6) . .
C67 O18 Cu4 121.7(5) . .
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 . .
C57 O21 Cu5 124.9(5) . .
C57 O22 Cu6 124.0(5) . .
C100 O23 Cu5 125.9(6) . .
C100 O24 Cu6 125.6(5) . .
C33 O25 Cu5 126.9(6) . 3_445
C33 O26 Cu6 126.8(5) . 3_445
C90 O27 Cu5 126.9(5) . 8_466
C90 O28 Cu6 124.8(4) . 8_466
Cu5 O29 H29A 109.5 . .
Cu5 O29 H29B 109.5 . .
H29A O29 H29B 109.5 . .
Cu5 O29 H29C 109.5 . .
H29A O29 H29C 109.5 . .
H29B O29 H29C 109.5 . .
Cu6 O30 H30A 109.5 . .
Cu6 O30 H30B 109.5 . .
H30A O30 H30B 109.5 . .
Cu6 O30 H30C 109.5 . .
H30A O30 H30C 109.5 . .
H30B O30 H30C 109.5 . .
O1 C1 O2 121.0(7) . .
O1 C1 C2 123.6(8) . .
O2 C1 C2 115.1(7) . .
C3 C2 C7 120.0 . .
C3 C2 C1 118.3(6) . .
C7 C2 C1 121.6(6) . .
C2 C3 C4 120.0 . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C4 C5 C6 120.0 . .
C4 C5 C8 121.1(6) . .
C6 C5 C8 118.8(6) . .
C7 C6 C5 120.0 . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 120.0 . .
C6 C7 H7 120.0 . .
C2 C7 H7 120.0 . .
C9 C8 C5 175.2(9) . .
C8 C9 C10 176.1(9) . .
C11 C10 C15 120.0 . .
C11 C10 C9 118.4(5) . .
C15 C10 C9 121.6(5) . .
C12 C11 C10 120.0 . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.0 . .
C11 C12 C16 120.8(5) . .
C13 C12 C16 118.9(5) . .
C14 C13 C12 120.0 . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C25 120.0(5) . .
C15 C14 C25 119.8(5) . .
C14 C15 C10 120.0 . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
C17 C16 C12 178.1(9) . .
C16 C17 C18 177.4(9) . .
C19 C18 C23 120.0 . .
C19 C18 C17 118.2(7) . .
C23 C18 C17 121.6(7) . .
C18 C19 C20 120.0 . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C21 C20 C19 120.0 . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 C24 120.1(8) . .
C22 C21 C24 119.8(8) . .
C23 C22 C21 120.0 . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C18 120.0 . .
C22 C23 H23 120.0 . .
C18 C23 H23 120.0 . .
O11 C24 O12 125.1(7) . .
O11 C24 C21 118.2(9) . .
O12 C24 C21 116.4(9) . .
C26 C25 C14 175.7(9) . .
C25 C26 C27 175.8(8) . .
C26 C27 C28 119.3(5) . .
C26 C27 C32 120.6(5) . .
C28 C27 C32 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C33 120.4(7) . .
C31 C30 C33 119.6(7) . .
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 . .
O25 C33 O26 119.2(6) . .
O25 C33 C30 123.0(10) . .
O26 C33 C30 117.9(10) . .
O15 C34 O16 118.7(6) . .
O15 C34 C35 127.2(8) . .
O16 C34 C35 111.2(8) . .
C36 C35 C40 120.0 . .
C36 C35 C34 112.0(7) . .
C40 C35 C34 127.9(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 . .
C41 C38 C39 120.0(7) . .
C41 C38 C37 120.0(6) . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
C42 C41 C38 176.3(8) . .
C41 C42 C43 177.9(8) . .
C44 C43 C48 120.0 . .
C44 C43 C42 116.5(5) . .
C48 C43 C42 123.5(5) . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C46 C45 C44 120.0 . .
C46 C45 C49 118.7(6) . .
C44 C45 C49 121.2(6) . .
C45 C46 C47 120.0 . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 C58 120.8(6) . .
C48 C47 C58 119.1(6) . .
C47 C48 C43 120.0 . .
C47 C48 H48 120.0 . .
C43 C48 H48 120.0 . .
C50 C49 C45 178.3(8) . .
C49 C50 C51 178.9(8) . .
C52 C51 C56 120.0 . .
C52 C51 C50 122.5(7) . .
C56 C51 C50 117.4(7) . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53 120.0 . .
C54 C53 H53 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C57 124.7(8) . .
C53 C54 C57 115.3(8) . .
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 . .
O21 C57 O22 122.2(6) . .
O21 C57 C54 123.6(9) . .
O22 C57 C54 114.2(9) . .
C59 C58 C47 172.7(8) . .
C58 C59 C60 174.7(8) . .
C61 C60 C65 120.0 . .
C61 C60 C59 123.2(6) . .
C65 C60 C59 116.7(6) . .
C62 C61 C60 120.0 . .
C62 C61 H61 120.0 . .
C60 C61 H61 120.0 . .
C63 C62 C61 120.0 . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C62 C63 C64 120.0 . .
C62 C63 C66 118.1(7) . .
C64 C63 C66 121.9(7) . .
C65 C64 C63 120.0 . .
C65 C64 H64 120.0 . .
C63 C64 H64 120.0 . .
C64 C65 C60 120.0 . .
C64 C65 H65 120.0 . .
C60 C65 H65 120.0 . .
O13 C66 O14 121.1(6) . .
O13 C66 C63 121.4(8) . .
O14 C66 C63 117.5(7) . .
O17 C67 O18 122.7(8) . .
O17 C67 C68 125.0(9) . .
O18 C67 C68 112.3(10) . .
C69 C68 C73 120.0 . .
C69 C68 C67 124.1(8) . .
C73 C68 C67 115.8(7) . .
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 115.5(7) . .
C70 C71 C74 124.5(7) . .
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 173.3(10) . .
C74 C75 C76 175.8(9) . .
C77 C76 C81 120.0 . .
C77 C76 C75 121.0(5) . .
C81 C76 C75 118.9(5) . .
C78 C77 C76 120.0 . .
C78 C77 H77 120.0 . .
C76 C77 H77 120.0 . .
C82 C78 C77 121.0(5) . .
C82 C78 C79 119.0(5) . .
C77 C78 C79 120.0 . .
C80 C79 C78 120.0 . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 120.0 . .
C79 C80 C91 122.4(5) . .
C81 C80 C91 117.6(5) . .
C80 C81 C76 120.0 . .
C80 C81 H81 120.0 . .
C76 C81 H81 120.0 . .
C83 C82 C78 178.7(8) . .
C82 C83 C84 177.1(8) . .
C85 C84 C89 120.0 . .
C85 C84 C83 120.6(6) . .
C89 C84 C83 119.4(6) . .
C84 C85 C86 120.0 . .
C84 C85 H85 120.0 . .
C86 C85 H85 120.0 . .
C87 C86 C85 120.0 . .
C87 C86 H86 120.0 . .
C85 C86 H86 120.0 . .
C86 C87 C88 120.0 . .
C86 C87 C90 120.1(7) . .
C88 C87 C90 119.4(7) . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C84 120.0 . .
C88 C89 H89 120.0 . .
C84 C89 H89 120.0 . .
O27 C90 O28 118.7(5) . .
O27 C90 C87 123.3(9) . .
O28 C90 C87 116.9(9) . .
C92 C91 C80 176.7(10) . .
C91 C92 C93 178.0(10) . .
C94 C93 C98 120.0 . .
C94 C93 C92 120.3(7) . .
C98 C93 C92 119.7(7) . .
C95 C94 C93 120.0 . .
C95 C94 H94 120.0 . .
C93 C94 H94 120.0 . .
C94 C95 C96 120.0 . .
C94 C95 H95 120.0 . .
C96 C95 H95 120.0 . .
C97 C96 C95 120.0 . .
C97 C96 C99 120.6(8) . .
C95 C96 C99 119.4(8) . .
C98 C97 C96 120.0 . .
C98 C97 H97 120.0 . .
C96 C97 H97 120.0 . .
C97 C98 C93 120.0 . .
C97 C98 H98 120.0 . .
C93 C98 H98 120.0 . .
O6 C99 O5 121.5(7) . .
O6 C99 C96 120.2(9) . .
O5 C99 C96 117.9(9) . .
O23 C100 O24 120.4(7) . .
O23 C100 C101 122.3(9) . .
O24 C100 C101 117.3(9) . .
C102 C101 C106 120.0 . .
C102 C101 C100 122.2(8) . .
C106 C101 C100 117.8(8) . .
C101 C102 C103 120.0 . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C105 C104 C103 120.0 . .
C105 C104 C107 120.5(7) . .
C103 C104 C107 119.0(7) . .
C104 C105 C106 120.0 . .
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 H106 120.0 . .
C101 C106 H106 120.0 . .
C108 C107 C104 176.0(9) . .
C107 C108 C109 175.1(8) . .
C110 C109 C114 120.0 . .
C110 C109 C108 122.4(6) . .
C114 C109 C108 117.6(6) . .
C111 C110 C109 120.0 . .
C111 C110 H110 120.0 . .
C109 C110 H110 120.0 . .
C110 C111 C112 120.0 . .
C110 C111 C115 117.7(6) . .
C112 C111 C115 122.2(6) . .
C113 C112 C111 120.0 . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C112 C113 C114 120.0 . .
C112 C113 C124 118.1(6) . .
C114 C113 C124 121.8(6) . .
C113 C114 C109 120.0 . .
C113 C114 H114 120.0 . .
C109 C114 H114 120.0 . .
C116 C115 C111 177.0(8) . .
C115 C116 C117 177.7(8) . .
C118 C117 C122 120.0 . .
C118 C117 C116 119.8(6) . .
C122 C117 C116 120.2(6) . .
C119 C118 C117 120.0 . .
C119 C118 H118 120.0 . .
C117 C118 H118 120.0 . .
C120 C119 C118 120.0 . .
C120 C119 H119 120.0 . .
C118 C119 H119 120.0 . .
C119 C120 C121 120.0 . .
C119 C120 C123 121.1(7) . .
C121 C120 C123 118.9(7) . .
C122 C121 C120 120.0 . .
C122 C121 H121 120.0 . .
C120 C121 H121 120.0 . .
C121 C122 C117 120.0 . .
C121 C122 H122 120.0 . .
C117 C122 H122 120.0 . .
O8 C123 O7 123.6(6) . .
O8 C123 C120 123.6(9) . .
O7 C123 C120 112.6(8) . .
C125 C124 C113 176.8(9) . .
C124 C125 C126 175.6(9) . .
C131 C126 C127 120.0 . .
C131 C126 C125 117.7(7) . .
C127 C126 C125 122.2(7) . .
C128 C127 C126 120.0 . .
C128 C127 H127 120.0 . .
C126 C127 H127 120.0 . .
C129 C128 C127 120.0 . .
C129 C128 H128 120.0 . .
C127 C128 H128 120.0 . .
C130 C129 C128 120.0 . .
C130 C129 C132 125.9(7) . .
C128 C129 C132 114.0(7) . .
C131 C130 C129 120.0 . .
C131 C130 H130 120.0 . .
C129 C130 H130 120.0 . .
C130 C131 C126 120.0 . .
C130 C131 H131 120.0 . .
C126 C131 H131 120.0 . .
O4 C132 O3 118.4(7) . .
O4 C132 C129 126.8(8) . .
O3 C132 C129 114.1(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.904(5) 1_455
Cu1 O5 1.930(5) 1_554
Cu1 O3 1.969(4) 6_475
Cu1 O1 1.983(5) .
Cu1 O9 2.149(4) .
Cu1 Cu2 2.6281(12) .
Cu2 O4 1.895(4) 6_475
Cu2 O2 1.935(4) .
Cu2 O8 1.962(5) 1_455
Cu2 O6 1.968(5) 1_554
Cu2 O10 2.217(4) .
Cu3 O17 1.921(5) .
Cu3 O15 1.926(5) .
Cu3 O13 1.952(5) 6_576
Cu3 O11 1.954(5) .
Cu3 O19 2.127(4) .
Cu3 Cu4 2.6268(12) .
Cu4 O12 1.948(5) .
Cu4 O14 1.952(4) 6_576
Cu4 O16 1.967(4) .
Cu4 O18 1.998(5) .
Cu4 O20 2.227(4) .
Cu5 O21 1.893(5) .
Cu5 O23 1.938(5) .
Cu5 O27 1.976(4) 8_565
Cu5 O25 1.996(4) 3
Cu5 O29 2.273(5) .
Cu5 Cu6 2.6302(13) .
Cu6 O26 1.936(4) 3
Cu6 O28 1.938(4) 8_565
Cu6 O22 1.959(4) .
Cu6 O24 1.981(5) .
Cu6 O30 2.170(4) .
O1 C1 1.231(7) .
O2 C1 1.333(8) .
O3 C132 1.379(8) .
O3 Cu1 1.969(4) 6_676
O4 C132 1.249(8) .
O4 Cu2 1.895(4) 6_676
O5 C99 1.276(8) .
O5 Cu1 1.930(5) 1_556
O6 C99 1.261(9) .
O6 Cu2 1.968(5) 1_556
O7 C123 1.366(10) .
O7 Cu1 1.904(5) 1_655
O8 C123 1.202(8) .
O8 Cu2 1.962(5) 1_655
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 1.252(9) .
O12 C24 1.309(9) .
O13 C66 1.262(7) .
O13 Cu3 1.952(5) 6_575
O14 C66 1.293(8) .
O14 Cu4 1.952(4) 6_575
O15 C34 1.185(8) .
O16 C34 1.401(8) .
O17 C67 1.199(10) .
O18 C67 1.316(9) .
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 C57 1.261(9) .
O22 C57 1.306(10) .
O23 C100 1.228(10) .
O24 C100 1.320(9) .
O25 C33 1.245(10) .
O25 Cu5 1.995(4) 3_445
O26 C33 1.284(11) .
O26 Cu6 1.936(4) 3_445
O27 C90 1.285(8) .
O27 Cu5 1.976(4) 8_466
O28 C90 1.293(9) .
O28 Cu6 1.938(4) 8_466
O29 H29A 0.9700 .
O29 H29B 0.9700 .
O29 H29C 0.9700 .
O30 H30A 0.9700 .
O30 H30B 0.9700 .
O30 H30C 0.9700 .
C1 C2 1.428(7) .
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 1.496(10) .
C6 C7 1.3900 .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C9 1.179(9) .
C9 C10 1.395(9) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11 0.9400 .
C12 C13 1.3900 .
C12 C16 1.422(11) .
C13 C14 1.3900 .
C13 H13 0.9400 .
C14 C15 1.3900 .
C14 C25 1.439(8) .
C15 H15 0.9400 .
C16 C17 1.287(10) .
C17 C18 1.399(10) .
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 1.454(8) .
C22 C23 1.3900 .
C22 H22 0.9400 .
C23 H23 0.9400 .
C25 C26 1.237(8) .
C26 C27 1.380(7) .
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 1.445(7) .
C31 C32 1.3900 .
C31 H31 0.9400 .
C32 H32 0.9400 .
C34 C35 1.462(7) .
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 C41 1.369(9) .
C38 C39 1.3900 .
C39 C40 1.3900 .
C39 H39 0.9400 .
C40 H40 0.9400 .
C41 C42 1.253(9) .
C42 C43 1.462(10) .
C43 C44 1.3900 .
C43 C48 1.3900 .
C44 C45 1.3900 .
C44 H44 0.9400 .
C45 C46 1.3900 .
C45 C49 1.458(10) .
C46 C47 1.3900 .
C46 H46 0.9400 .
C47 C48 1.3900 .
C47 C58 1.393(8) .
C48 H48 0.9400 .
C49 C50 1.214(9) .
C50 C51 1.423(10) .
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 C57 1.473(7) .
C55 C56 1.3900 .
C55 H55 0.9400 .
C56 H56 0.9400 .
C58 C59 1.166(8) .
C59 C60 1.499(9) .
C60 C61 1.3900 .
C60 C65 1.3900 .
C61 C62 1.3900 .
C61 H61 0.9400 .
C62 C63 1.3900 .
C62 H62 0.9400 .
C63 C64 1.3900 .
C63 C66 1.451(7) .
C64 C65 1.3900 .
C64 H64 0.9400 .
C65 H65 0.9400 .
C67 C68 1.492(10) .
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 1.426(9) .
C72 C73 1.3900 .
C72 H72 0.9400 .
C73 H73 0.9400 .
C74 C75 1.171(9) .
C75 C76 1.462(10) .
C76 C77 1.3900 .
C76 C81 1.3900 .
C77 C78 1.3900 .
C77 H77 0.9400 .
C78 C82 1.353(8) .
C78 C79 1.3900 .
C79 C80 1.3900 .
C79 H79 0.9400 .
C80 C81 1.3900 .
C80 C91 1.413(9) .
C81 H81 0.9400 .
C82 C83 1.305(9) .
C83 C84 1.397(9) .
C84 C85 1.3900 .
C84 C89 1.3900 .
C85 C86 1.3900 .
C85 H85 0.9400 .
C86 C87 1.3900 .
C86 H86 0.9400 .
C87 C88 1.3900 .
C87 C90 1.421(6) .
C88 C89 1.3900 .
C88 H88 0.9400 .
C89 H89 0.9400 .
C91 C92 1.202(10) .
C92 C93 1.445(11) .
C93 C94 1.3900 .
C93 C98 1.3900 .
C94 C95 1.3900 .
C94 H94 0.9400 .
C95 C96 1.3900 .
C95 H95 0.9400 .
C96 C97 1.3900 .
C96 C99 1.461(8) .
C97 C98 1.3900 .
C97 H97 0.9400 .
C98 H98 0.9400 .
C100 C101 1.433(8) .
C101 C102 1.3900 .
C101 C106 1.3900 .
C102 C103 1.3900 .
C102 H102 0.9400 .
C103 C104 1.3900 .
C103 H103 0.9400 .
C104 C105 1.3900 .
C104 C107 1.457(8) .
C105 C106 1.3900 .
C105 H105 0.9400 .
C106 H106 0.9400 .
C107 C108 1.143(8) .
C108 C109 1.485(9) .
C109 C110 1.3900 .
C109 C114 1.3900 .
C110 C111 1.3900 .
C110 H110 0.9400 .
C111 C112 1.3900 .
C111 C115 1.405(9) .
C112 C113 1.3900 .
C112 H112 0.9400 .
C113 C114 1.3900 .
C113 C124 1.447(9) .
C114 H114 0.9400 .
C115 C116 1.179(9) .
C116 C117 1.491(9) .
C117 C118 1.3900 .
C117 C122 1.3900 .
C118 C119 1.3900 .
C118 H118 0.9400 .
C119 C120 1.3900 .
C119 H119 0.9400 .
C120 C121 1.3900 .
C120 C123 1.484(7) .
C121 C122 1.3900 .
C121 H121 0.9400 .
C122 H122 0.9400 .
C124 C125 1.203(9) .
C125 C126 1.424(9) .
C126 C131 1.3900 .
C126 C127 1.3900 .
C127 C128 1.3900 .
C127 H127 0.9400 .
C128 C129 1.3900 .
C128 H128 0.9400 .
C129 C130 1.3900 .
C129 C132 1.442(8) .
C130 C131 1.3900 .
C130 H130 0.9400 .
C131 H131 0.9400 .
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 -0.003 0.003 0.158 63340 12665 ' '
