#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305117.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_4305117
loop_
_publ_author_name
'Liqing Ma'
'Jeong Yong Lee'
'Jing Li'
'Wenbin Lin'
_publ_section_title
;
3D Metal-Organic Frameworks Based on Elongated Tetracarboxylate Building
Blocks for Hydrogen Storage
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3955
_journal_page_last               3957
_journal_paper_doi               10.1021/ic8003855
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C88 H60 Cu4 O24'
_chemical_formula_weight         1755.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.895(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.483(7)
_cell_length_b                   41.783(7)
_cell_length_c                   30.968(7)
_cell_measurement_temperature    296(2)
_cell_volume                     50473(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.3953
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24765
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         0.71
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Twinabs
_exptl_crystal_density_diffrn    0.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         24765
_refine_ls_number_restraints     866
_refine_ls_restrained_S_all      0.702
_refine_ls_R_factor_all          0.1634
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                6040
_reflns_number_total             24765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003855-file001_1.cif
_cod_data_source_block           s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        50472(16)
_cod_database_code               4305117
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O13 O -0.19273(15) 0.24418(16) 0.5173(3) 0.076(2) Uani 1 1 d U . .
O14 O -0.21331(16) 0.27516(13) 0.5617(2) 0.077(2) Uiso 1 1 d U . .
C79A C -0.1913(3) 0.2641(3) 0.5476(4) 0.067(3) Uani 1 1 d U . .
O12 O -0.00963(17) 0.05319(13) 0.4861(3) 0.086(3) Uani 1 1 d U . .
O11 O 0.00973(15) 0.02128(14) 0.4389(2) 0.076(2) Uani 1 1 d U . .
C78A C 0.0010(3) 0.0480(3) 0.4537(4) 0.061(3) Uani 1 1 d U . .
Cu1 Cu 0.14991(3) 0.35693(3) 0.52704(5) 0.0719(7) Uani 1 1 d . . .
Cu2 Cu 0.48860(3) 0.51802(3) 0.52669(5) 0.0611(7) Uani 1 1 d . . .
Cu3 Cu 0.10031(3) 0.39303(2) 0.47343(4) 0.0582(6) Uani 1 1 d . . .
Cu4 Cu 0.26145(3) 0.26799(3) -0.02647(5) 0.0623(7) Uani 1 1 d . . .
C1A C 0.2560(2) 0.43659(19) 0.2751(2) 0.067(4) Uani 1 1 d GU C .
C2A C 0.2896(2) 0.44753(16) 0.2985(3) 0.072(4) Uani 1 1 d GDU . .
C3A C 0.30224(14) 0.44834(16) 0.3469(3) 0.068(4) Uani 1 1 d GU C .
C4A C 0.2813(2) 0.43820(17) 0.3719(2) 0.069(5) Uani 1 1 d GU . .
H4A H 0.2897 0.4387 0.4038 0.082 Uiso 1 1 calc R C .
C5A C 0.24773(19) 0.42726(15) 0.3485(3) 0.068(4) Uani 1 1 d GU C .
C6A C 0.23508(14) 0.42646(17) 0.3001(3) 0.083(4) Uani 1 1 d GDU . .
C7A C 0.24556(16) 0.4366(2) 0.2268(2) 0.041(3) Uani 1 1 d GU . .
C8A C 0.22823(18) 0.46387(15) 0.2033(3) 0.070(4) Uani 1 1 d GDU C .
C9A C 0.21510(17) 0.46419(15) 0.1549(3) 0.083(4) Uani 1 1 d GU C .
C10A C 0.21931(18) 0.4372(2) 0.1300(2) 0.067(4) Uiso 1 1 d GU C .
H10A H 0.2107 0.4374 0.0980 0.080 Uiso 1 1 calc R . .
C11A C 0.23664(19) 0.40995(15) 0.1534(3) 0.071(4) Uani 1 1 d GU C .
C12A C 0.24976(17) 0.40963(16) 0.2018(3) 0.085(4) Uani 1 1 d GDU C .
C13A C 0.24107(17) 0.38189(13) 0.1273(2) 0.083(4) Uani 1 1 d GU . .
C14A C 0.25001(18) 0.38545(13) 0.0876(3) 0.098(4) Uani 1 1 d GU C .
H14A H 0.2541 0.4057 0.0782 0.118 Uiso 1 1 calc R . .
C15A C 0.25270(18) 0.35827(17) 0.0620(2) 0.101(4) Uani 1 1 d GU C .
H15A H 0.2586 0.3606 0.0358 0.121 Uiso 1 1 calc R . .
C16A C 0.24644(16) 0.32754(14) 0.0762(2) 0.075(3) Uani 1 1 d GU C .
C17A C 0.23750(15) 0.32398(12) 0.1160(2) 0.080(3) Uani 1 1 d GU C .
H17A H 0.2334 0.3037 0.1254 0.095 Uiso 1 1 calc R . .
C18A C 0.23481(16) 0.35116(17) 0.1416(2) 0.082(3) Uani 1 1 d GU C .
H18A H 0.2289 0.3488 0.1678 0.098 Uiso 1 1 calc R . .
C19A C 0.33621(13) 0.45965(16) 0.3722(2) 0.072(3) Uani 1 1 d GU . .
C20A C 0.34270(15) 0.47872(15) 0.4118(3) 0.099(4) Uani 1 1 d GU C .
H20A H 0.3246 0.4858 0.4206 0.119 Uiso 1 1 calc R . .
C21A C 0.37664(19) 0.48711(15) 0.4381(2) 0.088(4) Uani 1 1 d GU C .
H21A H 0.3809 0.4997 0.4642 0.106 Uiso 1 1 calc R . .
C22A C 0.40410(13) 0.47644(16) 0.4247(2) 0.078(3) Uani 1 1 d GU C .
C23A C 0.39761(15) 0.45738(15) 0.3851(3) 0.090(4) Uani 1 1 d GU C .
H23A H 0.4157 0.4503 0.3763 0.108 Uiso 1 1 calc R . .
C24A C 0.36366(19) 0.44899(14) 0.3588(2) 0.094(4) Uani 1 1 d GU C .
H24A H 0.3594 0.4364 0.3327 0.113 Uiso 1 1 calc R . .
C25A C 0.22603(17) 0.41496(16) 0.3740(2) 0.079(4) Uani 1 1 d GU . .
C26A C 0.19140(18) 0.42460(15) 0.35872(19) 0.092(4) Uani 1 1 d GU C .
H26A H 0.1825 0.4364 0.3318 0.110 Uiso 1 1 calc R . .
C27A C 0.17019(13) 0.41627(15) 0.3842(2) 0.082(3) Uani 1 1 d GU C .
H27A H 0.1473 0.4226 0.3741 0.099 Uiso 1 1 calc R . .
C28A C 0.18362(16) 0.39831(15) 0.4249(2) 0.083(4) Uani 1 1 d GU C .
C29A C 0.21826(18) 0.38867(15) 0.4402(2) 0.098(4) Uani 1 1 d GU C .
H29A H 0.2271 0.3768 0.4671 0.118 Uiso 1 1 calc R . .
C30A C 0.23947(12) 0.39699(16) 0.4148(3) 0.105(5) Uani 1 1 d GU C .
H30A H 0.2623 0.3906 0.4249 0.126 Uiso 1 1 calc R . .
C31A C 0.05361(19) 0.24214(14) 0.3747(3) 0.085(4) Uani 1 1 d GU . .
C32A C 0.08272(19) 0.23887(13) 0.4146(3) 0.108(5) Uani 1 1 d GU . .
H32A H 0.0917 0.2187 0.4243 0.130 Uiso 1 1 calc R . .
C33A C 0.09820(15) 0.2662(2) 0.4399(2) 0.102(4) Uani 1 1 d GU . .
H33A H 0.1174 0.2641 0.4662 0.122 Uiso 1 1 calc R . .
C34A C 0.08456(18) 0.29684(15) 0.4252(2) 0.069(3) Uani 1 1 d GU . .
C35A C 0.05545(18) 0.30011(13) 0.3853(3) 0.079(3) Uani 1 1 d GU . .
H35A H 0.0465 0.3203 0.3757 0.095 Uiso 1 1 calc R . .
C36A C 0.03997(14) 0.27276(19) 0.3601(2) 0.086(3) Uani 1 1 d GU . .
H36A H 0.0208 0.2749 0.3338 0.103 Uiso 1 1 calc R . .
C37A C 0.01182(19) 0.16138(14) 0.3487(3) 0.071(4) Uani 1 1 d GU A .
C38A C 0.03059(18) 0.18758(19) 0.37347(19) 0.068(5) Uiso 1 1 d GU . .
H38A H 0.0384 0.1874 0.4054 0.082 Uiso 1 1 calc R . .
C39A C 0.03750(17) 0.21412(15) 0.3499(3) 0.065(3) Uani 1 1 d GU A .
C40A C 0.02563(19) 0.21446(13) 0.3015(3) 0.059(3) Uani 1 1 d GDU . .
C41A C 0.00686(19) 0.18826(17) 0.27664(19) 0.055(4) Uani 1 1 d GU . .
C42A C -0.00005(17) 0.16172(14) 0.3002(3) 0.059(3) Uani 1 1 d GDU . .
C43A C -0.08617(12) 0.28944(16) 0.6267(2) 0.072(3) Uani 1 1 d GU . .
C44A C -0.09259(16) 0.27046(17) 0.5870(3) 0.103(5) Uani 1 1 d GU . .
H44A H -0.0745 0.2640 0.5777 0.124 Uiso 1 1 calc R . .
C45A C -0.1264(2) 0.26130(16) 0.5613(2) 0.111(4) Uani 1 1 d GU . .
H45A H -0.1307 0.2488 0.5352 0.133 Uiso 1 1 calc R . .
C46A C -0.15383(13) 0.27112(17) 0.5754(2) 0.086(3) Uani 1 1 d GU . .
C47A C -0.14741(14) 0.29010(15) 0.6151(3) 0.088(4) Uani 1 1 d GU . .
H47A H -0.1655 0.2966 0.6244 0.105 Uiso 1 1 calc R . .
C48A C -0.11358(18) 0.29926(15) 0.6407(2) 0.085(3) Uani 1 1 d GU . .
H48A H -0.1093 0.3118 0.6669 0.102 Uiso 1 1 calc R . .
C49A C -0.0073(2) 0.3115(2) 0.7233(2) 0.070(4) Uani 1 1 d GU . .
C50A C 0.01344(15) 0.32525(18) 0.7004(3) 0.068(3) Uani 1 1 d GDU . .
C51A C 0.00186(18) 0.32617(17) 0.6520(3) 0.096(4) Uani 1 1 d GU B .
C52A C -0.03045(19) 0.3133(2) 0.6265(2) 0.070(5) Uani 1 1 d GU . .
H52A H -0.0381 0.3139 0.5946 0.084 Uiso 1 1 calc R B .
C53A C -0.05116(14) 0.29952(18) 0.6494(3) 0.094(4) Uani 1 1 d GU B .
C54A C -0.03958(18) 0.29859(18) 0.6978(3) 0.088(4) Uani 1 1 d GDU . .
C55A C 0.02488(16) 0.33480(15) 0.6273(2) 0.083(4) Uani 1 1 d GU . .
C56A C 0.01088(12) 0.35261(16) 0.5865(3) 0.105(4) Uani 1 1 d GU B .
H56A H -0.0121 0.3587 0.5766 0.126 Uiso 1 1 calc R . .
C57A C 0.03166(18) 0.36124(15) 0.5605(2) 0.092(4) Uani 1 1 d GU B .
H57A H 0.0224 0.3730 0.5336 0.111 Uiso 1 1 calc R . .
C58A C 0.06644(17) 0.35207(15) 0.5754(2) 0.074(3) Uani 1 1 d GU B .
C59A C 0.08044(12) 0.33427(15) 0.6162(2) 0.094(4) Uani 1 1 d GU B .
H59A H 0.1034 0.3282 0.6261 0.113 Uiso 1 1 calc R . .
C60A C 0.05965(17) 0.32563(15) 0.6422(2) 0.092(4) Uani 1 1 d GU B .
H60A H 0.0689 0.3139 0.6691 0.111 Uiso 1 1 calc R . .
C61A C 0.19857(18) 0.49348(14) 0.1270(2) 0.073(3) Uani 1 1 d GU . .
C62A C 0.21193(14) 0.52420(18) 0.1416(2) 0.097(4) Uani 1 1 d GU C .
H62A H 0.2311 0.5265 0.1679 0.116 Uiso 1 1 calc R . .
C63A C 0.19618(18) 0.55144(13) 0.1163(3) 0.091(4) Uani 1 1 d GU C .
H63A H 0.2050 0.5717 0.1259 0.109 Uiso 1 1 calc R . .
C64A C 0.16706(17) 0.54796(14) 0.0764(2) 0.060(3) Uani 1 1 d GU C .
C65A C 0.15370(14) 0.51724(18) 0.0619(2) 0.077(3) Uani 1 1 d GU C .
H65A H 0.1345 0.5149 0.0356 0.093 Uiso 1 1 calc R . .
C66A C 0.16945(18) 0.49000(13) 0.0872(3) 0.085(4) Uani 1 1 d GU C .
H66A H 0.1606 0.4697 0.0776 0.102 Uiso 1 1 calc R . .
C67A C 0.00900(18) 0.13095(13) 0.3735(2) 0.078(3) Uani 1 1 d GU . .
C68A C 0.00032(17) 0.13476(12) 0.4135(2) 0.091(4) Uani 1 1 d GU A .
H68A H -0.0036 0.1551 0.4228 0.109 Uiso 1 1 calc R . .
C69A C -0.00241(17) 0.10772(17) 0.4393(2) 0.086(3) Uani 1 1 d GU A .
H69A H -0.0081 0.1102 0.4656 0.103 Uiso 1 1 calc R . .
C70A C 0.00354(16) 0.07687(13) 0.4251(2) 0.081(3) Uani 1 1 d GU A .
C71A C 0.01223(16) 0.07307(11) 0.3852(2) 0.088(4) Uani 1 1 d GU A .
H71A H 0.0162 0.0527 0.3758 0.106 Uiso 1 1 calc R . .
C72A C 0.01496(17) 0.10010(16) 0.3594(2) 0.086(4) Uani 1 1 d GU A .
H72A H 0.0207 0.0976 0.3330 0.103 Uiso 1 1 calc R . .
C80A C 0.4412(3) 0.4873(2) 0.4540(4) 0.068(3) Uani 1 1 d U . .
C73A C 0.1632(3) 0.3876(3) 0.4539(5) 0.075(3) Uani 1 1 d U . .
O9 O 0.23948(15) 0.27071(14) 0.0601(2) 0.068(2) Uani 1 1 d U . .
C74A C 0.1009(3) 0.3248(3) 0.4519(4) 0.064(3) Uani 1 1 d U . .
C75A C 0.0917(3) 0.3593(3) 0.5499(5) 0.067(3) Uani 1 1 d U . .
C76A C 0.1509(3) 0.5773(3) 0.0477(5) 0.063(3) Uani 1 1 d U . .
O3 O 0.08505(15) 0.35242(15) 0.4400(2) 0.071(2) Uani 1 1 d U . .
O4 O 0.12674(19) 0.32276(16) 0.4854(3) 0.083(3) Uani 1 1 d U . .
O1 O 0.1740(2) 0.36907(18) 0.4840(3) 0.100(3) Uani 1 1 d U C .
O2 O 0.13224(17) 0.40037(14) 0.4386(3) 0.094(3) Uani 1 1 d U C .
O8 O 0.12290(18) 0.57337(14) 0.0141(3) 0.080(3) Uani 1 1 d U . .
O7 O 0.16551(17) 0.60431(15) 0.0593(2) 0.082(2) Uani 1 1 d U . .
O6 O 0.11932(17) 0.34946(16) 0.5606(3) 0.091(3) Uani 1 1 d U B .
O5 O 0.07629(17) 0.37953(16) 0.5166(3) 0.082(2) Uani 1 1 d U B .
O10 O 0.25957(16) 0.30236(13) 0.0148(2) 0.071(2) Uani 1 1 d U C .
O16 O 0.44319(15) 0.50579(15) 0.4846(3) 0.075(2) Uani 1 1 d U C .
O101 O 0.19147(18) 0.32733(16) 0.5702(3) 0.125(3) Uani 1 1 d . . .
O102 O 0.05983(16) 0.42243(15) 0.4302(2) 0.106(3) Uani 1 1 d . . .
O15 O 0.46328(15) 0.47439(13) 0.4385(2) 0.077(2) Uiso 1 1 d . . .
C77A C 0.2487(2) 0.2975(3) 0.0484(4) 0.057(3) Uani 1 1 d U . .
O104 O 0.28218(18) 0.29990(16) -0.0689(2) 0.114(3) Uani 1 1 d . . .
O103 O 0.46880(18) 0.54868(15) 0.5707(3) 0.119(3) Uani 1 1 d . . .
O1A O 0.0303(3) 0.2409(3) 0.2765(5) 0.065(5) Uiso 0.436(6) 1 d PDU A 1
C81A C 0.0643(6) 0.2380(6) 0.2728(11) 0.119(12) Uiso 0.436(6) 1 d PDU A 1
C82A C 0.0694(8) 0.2618(7) 0.2370(11) 0.158(13) Uiso 0.436(6) 1 d PDU A 1
O1B O -0.0173(3) 0.1359(2) 0.2781(4) 0.106(5) Uiso 0.564(6) 1 d PDU A 2
C81B C -0.0545(4) 0.1357(5) 0.2728(8) 0.126(9) Uiso 0.564(6) 1 d PDU A 2
C82B C -0.0667(8) 0.1000(6) 0.2576(14) 0.310(19) Uiso 0.564(6) 1 d PDU A 2
O2A O 0.0454(3) 0.3358(3) 0.7245(4) 0.078(5) Uiso 0.489(7) 1 d PDU B 1
C83A C 0.0474(5) 0.3704(4) 0.7270(8) 0.100(9) Uiso 0.489(7) 1 d PDU B 1
C84A C 0.0864(7) 0.3778(7) 0.7536(12) 0.247(16) Uiso 0.489(7) 1 d PDU B 1
O2B O -0.0588(3) 0.2872(3) 0.7236(5) 0.099(5) Uiso 0.511(7) 1 d PDU B 2
C83B C -0.0566(8) 0.2527(5) 0.7262(11) 0.165(14) Uiso 0.511(7) 1 d PDU B 2
C84B C -0.0717(11) 0.2386(8) 0.7619(14) 0.29(2) Uiso 0.511(7) 1 d PDU B 2
O3A O 0.3086(3) 0.4582(3) 0.2748(5) 0.069(4) Uiso 0.472(5) 1 d PDU C 1
C85A C 0.3050(6) 0.4917(4) 0.2684(10) 0.093(9) Uiso 0.472(5) 1 d PDU C 1
C86A C 0.3366(8) 0.5013(7) 0.2530(14) 0.242(17) Uiso 0.472(5) 1 d PDU C 1
O4A O 0.2246(3) 0.4894(3) 0.2271(5) 0.072(5) Uiso 0.472(5) 1 d PDU C 1
C87A C 0.1931(7) 0.4904(6) 0.2341(12) 0.130(11) Uiso 0.472(5) 1 d PDU C 1
C88A C 0.1940(10) 0.5233(9) 0.2656(16) 0.28(2) Uiso 0.472(5) 1 d PDU C 1
O3B O 0.2037(3) 0.4154(3) 0.2740(5) 0.120(5) Uiso 0.528(5) 1 d PDU C 2
C85B C 0.2063(7) 0.3817(5) 0.2654(10) 0.178(13) Uiso 0.528(5) 1 d PDU C 2
C86B C 0.1723(8) 0.3687(7) 0.2285(12) 0.258(17) Uiso 0.528(5) 1 d PDU C 2
O4B O 0.2664(4) 0.3836(3) 0.2255(5) 0.122(6) Uiso 0.528(5) 1 d PDU C 2
C87B C 0.3027(5) 0.3868(8) 0.2355(11) 0.231(16) Uiso 0.528(5) 1 d PDU C 2
C88B C 0.3208(7) 0.3629(8) 0.2753(11) 0.252(16) Uiso 0.528(5) 1 d PDU C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C79A O13 Cu4 118.4(7) . 8_456 ?
C79A O14 Cu4 119.2(7) . 2 ?
O14 C79A O13 132.2(11) . . ?
O14 C79A C46A 117.6(10) . . ?
O13 C79A C46A 109.5(10) . . ?
C78A O12 Cu2 119.3(7) . 3_445 ?
C78A O11 Cu2 119.5(7) . 7_556 ?
O12 C78A O11 130.6(10) . . ?
O12 C78A C70A 116.4(10) . . ?
O11 C78A C70A 113.0(9) . . ?
O7 Cu1 O6 91.4(3) 6_566 . ?
O7 Cu1 O4 168.2(3) 6_566 . ?
O6 Cu1 O4 88.3(3) . . ?
O7 Cu1 O1 88.6(3) 6_566 . ?
O6 Cu1 O1 169.0(3) . . ?
O4 Cu1 O1 89.5(4) . . ?
O7 Cu1 O101 96.0(3) 6_566 . ?
O6 Cu1 O101 96.1(3) . . ?
O4 Cu1 O101 95.7(3) . . ?
O1 Cu1 O101 94.8(3) . . ?
O7 Cu1 Cu3 84.0(2) 6_566 . ?
O6 Cu1 Cu3 85.2(2) . . ?
O4 Cu1 Cu3 84.2(2) . . ?
O1 Cu1 Cu3 83.9(2) . . ?
O101 Cu1 Cu3 178.71(19) . . ?
O15 Cu2 O11 89.8(3) 5_666 7_556 ?
O15 Cu2 O12 88.7(3) 5_666 3 ?
O11 Cu2 O12 170.5(3) 7_556 3 ?
O15 Cu2 O16 169.9(3) 5_666 . ?
O11 Cu2 O16 89.5(3) 7_556 . ?
O12 Cu2 O16 90.4(3) 3 . ?
O15 Cu2 O103 95.2(3) 5_666 . ?
O11 Cu2 O103 95.9(3) 7_556 . ?
O12 Cu2 O103 93.6(3) 3 . ?
O16 Cu2 O103 94.9(3) . . ?
O15 Cu2 Cu2 85.46(19) 5_666 5_666 ?
O11 Cu2 Cu2 84.71(19) 7_556 5_666 ?
O12 Cu2 Cu2 85.8(2) 3 5_666 ?
O16 Cu2 Cu2 84.4(2) . 5_666 ?
O103 Cu2 Cu2 179.1(2) . 5_666 ?
O8 Cu3 O3 167.6(3) 6_566 . ?
O8 Cu3 O2 88.7(3) 6_566 . ?
O3 Cu3 O2 90.1(3) . . ?
O8 Cu3 O5 90.6(3) 6_566 . ?
O3 Cu3 O5 87.9(3) . . ?
O2 Cu3 O5 167.8(3) . . ?
O8 Cu3 O102 95.4(3) 6_566 . ?
O3 Cu3 O102 97.0(3) . . ?
O2 Cu3 O102 95.6(3) . . ?
O5 Cu3 O102 96.6(3) . . ?
O8 Cu3 Cu1 84.4(2) 6_566 . ?
O3 Cu3 Cu1 83.2(2) . . ?
O2 Cu3 Cu1 84.8(2) . . ?
O5 Cu3 Cu1 83.0(2) . . ?
O102 Cu3 Cu1 179.58(19) . . ?
O9 Cu4 O10 169.7(3) 7 . ?
O9 Cu4 O14 89.9(3) 7 2 ?
O10 Cu4 O14 89.5(3) . 2 ?
O9 Cu4 O13 89.6(3) 7 8 ?
O10 Cu4 O13 89.0(3) . 8 ?
O14 Cu4 O13 169.2(3) 2 8 ?
O9 Cu4 O104 97.1(3) 7 . ?
O10 Cu4 O104 93.2(3) . . ?
O14 Cu4 O104 96.0(3) 2 . ?
O13 Cu4 O104 94.8(3) 8 . ?
O9 Cu4 Cu4 84.95(19) 7 7 ?
O10 Cu4 Cu4 84.75(19) . 7 ?
O14 Cu4 Cu4 85.32(19) 2 7 ?
O13 Cu4 Cu4 83.9(2) 8 7 ?
O104 Cu4 Cu4 177.5(2) . 7 ?
C7A C1A C2A 116.1(7) . . ?
C7A C1A C6A 123.9(7) . . ?
C2A C1A C6A 120.0 . . ?
O3A C2A C3A 120.3(9) . . ?
O3A C2A C1A 119.7(9) . . ?
C3A C2A C1A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A C19A 118.2(7) . . ?
C2A C3A C19A 121.8(7) . . ?
C3A C4A C5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A C25A 119.1(7) . . ?
C4A C5A C25A 120.8(7) . . ?
O3B C6A C5A 125.1(9) . . ?
O3B C6A C1A 114.9(9) . . ?
C5A C6A C1A 120.0 . . ?
C1A C7A C8A 117.8(6) . . ?
C1A C7A C12A 122.1(6) . . ?
C8A C7A C12A 120.0 . . ?
O4A C8A C9A 120.2(9) . . ?
O4A C8A C7A 119.8(9) . . ?
C9A C8A C7A 120.0 . . ?
C10A C9A C8A 120.0 . . ?
C10A C9A C61A 116.6(6) . . ?
C8A C9A C61A 123.2(6) . . ?
C9A C10A C11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C13A 119.9(7) . . ?
C12A C11A C13A 120.1(7) . . ?
O4B C12A C11A 121.5(9) . . ?
O4B C12A C7A 118.5(9) . . ?
C11A C12A C7A 120.0 . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A C11A 121.0(6) . . ?
C18A C13A C11A 118.9(6) . . ?
C13A C14A C15A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C15A C16A C17A 120.0 . . ?
C15A C16A C77A 120.9(6) . . ?
C17A C16A C77A 119.1(6) . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C3A 121.4(6) . . ?
C24A C19A C3A 118.4(6) . . ?
C19A C20A C21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A C80A 121.8(7) . . ?
C21A C22A C80A 118.1(7) . . ?
C22A C23A C24A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A C5A 117.2(6) . . ?
C30A C25A C5A 122.5(6) . . ?
C25A C26A C27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C29A C28A C27A 120.0 . . ?
C29A C28A C73A 115.6(7) . . ?
C27A C28A C73A 124.4(8) . . ?
C28A C29A C30A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A C39A 119.6(7) . . ?
C36A C31A C39A 120.4(7) . . ?
C31A C32A C33A 120.0 . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A C74A 120.9(8) . . ?
C33A C34A C74A 119.1(8) . . ?
C34A C35A C36A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C38A C37A C42A 120.0 . . ?
C38A C37A C67A 120.0(6) . . ?
C42A C37A C67A 119.4(6) . . ?
C37A C38A C39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C38A C39A C31A 120.2(6) . . ?
C40A C39A C31A 119.5(6) . . ?
O1A C40A C39A 122.1(8) . . ?
O1A C40A C41A 117.8(8) . . ?
C39A C40A C41A 120.0 . . ?
C42A C41A C40A 120.0 . . ?
C42A C41A C41A 119.0(4) . 2 ?
C40A C41A C41A 121.0(4) . 2 ?
O1B C42A C41A 122.2(8) . . ?
O1B C42A C37A 117.8(8) . . ?
C41A C42A C37A 120.0 . . ?
C44A C43A C48A 120.0 . . ?
C44A C43A C53A 116.7(6) . . ?
C48A C43A C53A 123.2(6) . . ?
C43A C44A C45A 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C47A C46A C45A 120.0 . . ?
C47A C46A C79A 117.0(7) . . ?
C45A C46A C79A 122.9(7) . . ?
C46A C47A C48A 120.0 . . ?
C47A C48A C43A 120.0 . . ?
C50A C49A C54A 120.0 . . ?
C50A C49A C49A 116.9(7) . 2_556 ?
C54A C49A C49A 123.1(7) . 2_556 ?
O2A C50A C49A 120.3(8) . . ?
O2A C50A C51A 119.5(8) . . ?
C49A C50A C51A 120.0 . . ?
C50A C51A C52A 120.0 . . ?
C50A C51A C55A 121.2(6) . . ?
C52A C51A C55A 117.9(6) . . ?
C53A C52A C51A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A C43A 123.9(6) . . ?
C54A C53A C43A 115.6(6) . . ?
O2B C54A C53A 124.5(8) . . ?
O2B C54A C49A 115.4(8) . . ?
C53A C54A C49A 120.0 . . ?
C56A C55A C60A 120.0 . . ?
C56A C55A C51A 117.2(6) . . ?
C60A C55A C51A 122.8(6) . . ?
C55A C56A C57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C57A C58A C59A 120.0 . . ?
C57A C58A C75A 125.2(7) . . ?
C59A C58A C75A 114.7(7) . . ?
C60A C59A C58A 120.0 . . ?
C59A C60A C55A 120.0 . . ?
C62A C61A C66A 120.0 . . ?
C62A C61A C9A 119.9(6) . . ?
C66A C61A C9A 120.0(6) . . ?
C61A C62A C63A 120.0 . . ?
C64A C63A C62A 120.0 . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A C76A 119.8(8) . . ?
C63A C64A C76A 120.2(8) . . ?
C64A C65A C66A 120.0 . . ?
C65A C66A C61A 120.0 . . ?
C68A C67A C72A 120.0 . . ?
C68A C67A C37A 116.1(5) . . ?
C72A C67A C37A 123.9(5) . . ?
C69A C68A C67A 120.0 . . ?
C68A C69A C70A 120.0 . . ?
C71A C70A C69A 120.0 . . ?
C71A C70A C78A 120.7(7) . . ?
C69A C70A C78A 119.3(7) . . ?
C70A C71A C72A 120.0 . . ?
C71A C72A C67A 120.0 . . ?
O16 C80A O15 133.8(11) . . ?
O16 C80A C22A 115.7(9) . . ?
O15 C80A C22A 110.4(9) . . ?
O1 C73A O2 127.7(12) . . ?
O1 C73A C28A 122.2(12) . . ?
O2 C73A C28A 110.0(11) . . ?
C77A O9 Cu4 122.6(7) . 7 ?
O4 C74A O3 120.8(12) . . ?
O4 C74A C34A 122.1(12) . . ?
O3 C74A C34A 116.9(11) . . ?
O6 C75A O5 128.5(11) . . ?
O6 C75A C58A 124.3(12) . . ?
O5 C75A C58A 107.1(9) . . ?
O7 C76A O8 123.7(11) . . ?
O7 C76A C64A 118.3(11) . . ?
O8 C76A C64A 118.0(11) . . ?
C74A O3 Cu3 124.4(8) . . ?
C74A O4 Cu1 127.4(9) . . ?
C73A O1 Cu1 123.9(9) . . ?
C73A O2 Cu3 119.1(7) . . ?
C76A O8 Cu3 123.4(8) . 6_565 ?
C76A O7 Cu1 124.4(8) . 6_565 ?
C75A O6 Cu1 124.1(9) . . ?
C75A O5 Cu3 119.0(6) . . ?
C77A O10 Cu4 121.4(7) . . ?
C80A O16 Cu2 119.0(8) . . ?
C80A O15 Cu2 117.0(7) . 5_666 ?
O9 C77A O10 126.2(10) . . ?
O9 C77A C16A 118.3(9) . . ?
O10 C77A C16A 115.5(9) . . ?
C40A O1A C81A 107.2(12) . . ?
O1A C81A C82A 111.9(19) . . ?
C42A O1B C81B 114.2(11) . . ?
O1B C81B C82B 104.5(16) . . ?
C50A O2A C83A 112.4(12) . . ?
O2A C83A C84A 104.7(16) . . ?
C54A O2B C83B 109.6(13) . . ?
O2B C83B C84B 113(2) . . ?
C2A O3A C85A 111.0(12) . . ?
O3A C85A C86A 103.4(16) . . ?
C8A O4A C87A 113.2(14) . . ?
O4A C87A C88A 106(2) . . ?
C6A O3B C85B 109.1(14) . . ?
O3B C85B C86B 111(2) . . ?
C12A O4B C87B 110.2(15) . . ?
O4B C87B C88B 107(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O13 C79A 1.239(10) . ?
O13 Cu4 1.989(7) 8_456 ?
O14 C79A 1.230(10) . ?
O14 Cu4 1.945(6) 2 ?
C79A C46A 1.527(11) . ?
O12 C78A 1.244(10) . ?
O12 Cu2 1.951(6) 3_445 ?
O11 C78A 1.304(10) . ?
O11 Cu2 1.946(6) 7_556 ?
C78A C70A 1.522(10) . ?
Cu1 O7 1.897(6) 6_566 ?
Cu1 O6 1.920(6) . ?
Cu1 O4 1.944(7) . ?
Cu1 O1 1.985(6) . ?
Cu1 O101 2.173(8) . ?
Cu1 Cu3 2.6343(16) . ?
Cu2 O15 1.944(6) 5_666 ?
Cu2 O11 1.946(6) 7_556 ?
Cu2 O12 1.951(6) 3 ?
Cu2 O16 1.959(7) . ?
Cu2 O103 2.221(7) . ?
Cu2 Cu2 2.638(2) 5_666 ?
Cu3 O8 1.906(7) 6_566 ?
Cu3 O3 1.976(6) . ?
Cu3 O2 1.997(5) . ?
Cu3 O5 2.000(6) . ?
Cu3 O102 2.143(7) . ?
Cu4 O9 1.917(6) 7 ?
Cu4 O10 1.942(6) . ?
Cu4 O14 1.946(6) 2 ?
Cu4 O13 1.989(7) 8 ?
Cu4 O104 2.239(7) . ?
Cu4 Cu4 2.629(2) 7 ?
C1A C7A 1.408(10) . ?
C1A C2A 1.4100 . ?
C1A C6A 1.4100 . ?
C2A O3A 1.323(10) . ?
C2A C3A 1.4100 . ?
C3A C4A 1.4100 . ?
C3A C19A 1.439(7) . ?
C4A C5A 1.4100 . ?
C5A C6A 1.4100 . ?
C5A C25A 1.479(6) . ?
C6A O3B 1.357(12) . ?
C7A C8A 1.4100 . ?
C7A C12A 1.4100 . ?
C8A O4A 1.334(12) . ?
C8A C9A 1.4100 . ?
C9A C10A 1.4100 . ?
C9A C61A 1.520(7) . ?
C10A C11A 1.4100 . ?
C11A C12A 1.4100 . ?
C11A C13A 1.470(7) . ?
C12A O4B 1.358(12) . ?
C13A C14A 1.4100 . ?
C13A C18A 1.4100 . ?
C14A C15A 1.4100 . ?
C15A C16A 1.4100 . ?
C16A C17A 1.4100 . ?
C16A C77A 1.542(11) . ?
C17A C18A 1.4100 . ?
C19A C20A 1.4100 . ?
C19A C24A 1.4100 . ?
C20A C21A 1.4100 . ?
C21A C22A 1.4100 . ?
C22A C23A 1.4100 . ?
C22A C80A 1.562(11) . ?
C23A C24A 1.4100 . ?
C25A C26A 1.4100 . ?
C25A C30A 1.4100 . ?
C26A C27A 1.4100 . ?
C27A C28A 1.4100 . ?
C28A C29A 1.4100 . ?
C28A C73A 1.496(11) . ?
C29A C30A 1.4100 . ?
C31A C32A 1.4100 . ?
C31A C36A 1.4100 . ?
C31A C39A 1.435(7) . ?
C32A C33A 1.4100 . ?
C33A C34A 1.4100 . ?
C34A C35A 1.4100 . ?
C34A C74A 1.459(12) . ?
C35A C36A 1.4100 . ?
C37A C38A 1.4100 . ?
C37A C42A 1.4100 . ?
C37A C67A 1.512(6) . ?
C38A C39A 1.4100 . ?
C39A C40A 1.4100 . ?
C40A O1A 1.399(11) . ?
C40A C41A 1.4100 . ?
C41A C42A 1.4100 . ?
C41A C41A 1.552(11) 2 ?
C42A O1B 1.349(9) . ?
C43A C44A 1.4100 . ?
C43A C48A 1.4100 . ?
C43A C53A 1.444(7) . ?
C44A C45A 1.4100 . ?
C45A C46A 1.4100 . ?
C46A C47A 1.4100 . ?
C47A C48A 1.4100 . ?
C49A C50A 1.4100 . ?
C49A C54A 1.4100 . ?
C49A C49A 1.558(12) 2_556 ?
C50A O2A 1.356(11) . ?
C50A C51A 1.4100 . ?
C51A C52A 1.4100 . ?
C51A C55A 1.458(6) . ?
C52A C53A 1.4100 . ?
C53A C54A 1.4100 . ?
C54A O2B 1.392(11) . ?
C55A C56A 1.4100 . ?
C55A C60A 1.4100 . ?
C56A C57A 1.4100 . ?
C57A C58A 1.4100 . ?
C58A C59A 1.4100 . ?
C58A C75A 1.543(11) . ?
C59A C60A 1.4100 . ?
C61A C62A 1.4100 . ?
C61A C66A 1.4100 . ?
C62A C63A 1.4100 . ?
C63A C64A 1.4100 . ?
C64A C65A 1.4100 . ?
C64A C76A 1.528(11) . ?
C65A C66A 1.4100 . ?
C67A C68A 1.4100 . ?
C67A C72A 1.4100 . ?
C68A C69A 1.4100 . ?
C69A C70A 1.4100 . ?
C70A C71A 1.4100 . ?
C71A C72A 1.4100 . ?
C80A O16 1.205(10) . ?
C80A O15 1.288(10) . ?
C73A O1 1.175(12) . ?
C73A O2 1.322(12) . ?
O9 C77A 1.276(10) . ?
O9 Cu4 1.917(6) 7 ?
C74A O4 1.216(12) . ?
C74A O3 1.316(12) . ?
C75A O6 1.155(11) . ?
C75A O5 1.319(12) . ?
C76A O7 1.275(11) . ?
C76A O8 1.279(12) . ?
O8 Cu3 1.906(7) 6_565 ?
O7 Cu1 1.897(6) 6_565 ?
O10 C77A 1.282(10) . ?
O15 Cu2 1.944(6) 5_666 ?
O1A C81A 1.460(16) . ?
C81A C82A 1.555(17) . ?
O1B C81B 1.494(14) . ?
C81B C82B 1.591(17) . ?
O2A C83A 1.450(14) . ?
C83A C84A 1.575(17) . ?
O2B C83B 1.443(16) . ?
C83B C84B 1.559(18) . ?
O3A C85A 1.414(15) . ?
C85A C86A 1.593(17) . ?
O4A C87A 1.40(2) . ?
C87A C88A 1.68(4) . ?
O3B C85B 1.441(16) . ?
C85B C86B 1.579(18) . ?
O4B C87B 1.438(17) . ?
C87B C88B 1.565(18) . ?
