#------------------------------------------------------------------------------
#$Date: 2016-11-06 03:34:18 +0200 (Sun, 06 Nov 2016) $
#$Revision: 187897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/51/4125161.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_4125161
loop_
_publ_author_name
'Chen, Teng-Hao'
'Wang, Le'
'Trueblood, Jonathan V.'
'Grassian, Vicki H.'
'Cohen, Seth M.'
_publ_section_title
;
 Poly(isophthalic acid)(ethylene oxide) as a Macromolecular Modulator for
 Metal-Organic Polyhedra.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9646
_journal_page_last               9654
_journal_paper_doi               10.1021/jacs.6b04971
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C196 Cu24 O120'
_chemical_formula_sum            'C196 Cu24 O120'
_chemical_formula_weight         5799.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2016-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                118.393(2)
_cell_angle_beta                 111.787(2)
_cell_angle_gamma                93.769(2)
_cell_formula_units_Z            1
_cell_length_a                   24.3070(19)
_cell_length_b                   24.5206(18)
_cell_length_c                   25.3072(18)
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.78
_cell_measurement_theta_min      2.29
_cell_volume                     11767.2(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.9747
_diffrn_measured_fraction_theta_max 0.9747
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.1679
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            114820
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         23.83
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0682 after correction.
The Ratio of minimum to maximum transmission is 0.7281.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.8183
_exptl_crystal_description       block
_exptl_crystal_F_000             2841.8721
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.8318
_refine_diff_density_min         -0.9934
_refine_diff_density_rms         0.1755
_refine_ls_d_res_high            0.8797
_refine_ls_d_res_low             19.7857
_refine_ls_goodness_of_fit_ref   0.8030
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         35288
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      0.8021
_refine_ls_R_factor_all          0.1153
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0999P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1582
_refine_ls_wR_factor_ref         0.1721
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              25
_reflns_limit_h_min              -27
_reflns_limit_k_max              24
_reflns_limit_k_min              -27
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                16650
_reflns_number_total             35288
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            ja6b04971_si_002.cif
_cod_data_source_block           MOP_H
_cod_depositor_comments
'Adding full bibliography for 4125161--4125168.cif.'
_cod_database_code               4125161
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O01Y) \\sim Ueq, Uanis(Cu02) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O03S) \\sim Ueq, Uanis(Cu06) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O00J) \\sim Ueq, Uanis(Cu09) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C02R) \\sim Ueq, Uanis(O00G) \\sim Ueq, Uanis(O00F) \\sim Ueq,
Uanis(C01R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O03S) \\sim Ueq, Uanis(Cu06) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_adp
Cu01 Cu 0.48448(3) 0.73717(3) 0.84426(3) 0.0290(2) Uani 1.000000 U
Cu02 Cu 0.53480(4) 0.38954(4) 0.75776(3) 0.0335(2) Uani 1.000000 U
Cu03 Cu 0.48031(4) 0.81420(4) 0.95808(3) 0.0302(2) Uani 1.000000 U
Cu04 Cu 0.45147(4) 0.64802(4) 0.15703(3) 0.0357(2) Uani 1.000000 U
Cu05 Cu 0.78845(3) 0.59275(4) 0.44640(3) 0.0356(2) Uani 1.000000 U
Cu06 Cu 0.43117(4) 0.84069(4) 0.58448(3) 0.0361(2) Uani 1.000000 U
Cu07 Cu 0.77044(4) 0.82658(4) 0.78660(4) 0.0364(2) Uani 1.000000 U
Cu08 Cu 0.88560(4) 0.62178(4) 0.43099(4) 0.0397(2) Uani 1.000000 U
Cu09 Cu 0.41495(4) 0.95453(4) 0.61048(3) 0.0379(2) Uani 1.000000 U
Cu0A Cu 0.86042(4) 0.93485(4) 0.88205(4) 0.0408(2) Uani 1.000000 U
Cu0B Cu 0.17034(4) 0.51644(4) 0.28737(4) 0.0433(2) Uani 1.000000 U
Cu0C Cu 0.05960(4) 0.51722(4) 0.21369(4) 0.0482(3) Uani 1.000000 U
O00D O 0.39208(18) 0.76318(19) 0.90203(18) 0.0287(10) Uani 1.000000 U
O00E O 0.4204(2) 0.8630(2) 0.66388(19) 0.0377(12) Uani 1.000000 U
O00F O 0.51146(18) 0.68233(18) 0.88025(18) 0.0321(10) Uani 1.000000 U
O00G O 0.49944(18) 0.74547(19) 0.97323(18) 0.0329(11) Uani 1.000000 U
O00H O 0.54168(19) 0.6758(2) 0.19509(18) 0.0384(11) Uani 1.000000 U
O00I O 0.46052(19) 0.87559(18) 0.92989(18) 0.0348(11) Uani 1.000000 U
O00J O 0.3942(2) 1.04550(19) 0.62897(19) 0.0543(14) Uani 1.000000 U
O00K O 0.4742(2) 0.8632(2) 1.0504(2) 0.0460(13) Uani 1.000000 U
O00L O 0.5446(2) 0.47354(19) 0.83420(18) 0.0374(11) Uani 1.000000 U
O00M O 0.75313(19) 0.6270(2) 0.3893(2) 0.0448(12) Uani 1.000000 U
O00N O 0.4719(2) 0.6987(2) 0.30839(18) 0.0393(12) Uani 1.000000 U
O00O O 0.56944(19) 0.79330(19) 0.89273(19) 0.0388(11) Uani 1.000000 U
O00P O 0.5474(2) 0.4402(2) 0.90374(18) 0.0439(12) Uani 1.000000 U
O00Q O 0.39833(19) 0.6897(2) 0.80979(19) 0.0381(11) Uani 1.000000 U
O00R O 0.45501(19) 0.8040(2) 0.82867(19) 0.0340(11) Uani 1.000000 U
O00S O 0.4548(2) 0.72926(19) 0.23481(18) 0.0392(11) Uani 1.000000 U
O00T O 0.7435(2) 0.8464(2) 0.8571(2) 0.0447(12) Uani 1.000000 U
O00U O 0.4411(2) 0.8336(2) 0.50885(19) 0.0472(13) Uani 1.000000 U
O00V O 0.5044(2) 0.9907(2) 0.67157(19) 0.0393(11) Uani 1.000000 U
O00W O 0.4296(2) 0.6864(3) 0.0948(2) 0.0464(14) Uani 1.000000 U
O00X O 0.1717(2) 0.2137(2) 0.1781(2) 0.0462(12) Uani 1.000000 U
O00Y O 0.4025(2) 0.9579(2) 0.68473(19) 0.0427(12) Uani 1.000000 U
O00Z O 0.37432(19) 0.5905(2) 0.2050(2) 0.0420(12) Uani 1.000000 U
O010 O 0.5193(2) 0.8923(2) 0.6453(2) 0.0441(12) Uani 1.000000 U
O011 O 0.92341(19) 0.5921(2) 0.4917(2) 0.0490(13) Uani 1.000000 U
O012 O 0.0448(2) 0.4242(2) 0.1605(2) 0.0483(13) Uani 1.000000 U
O013 O 0.72345(19) 0.8817(2) 0.7643(2) 0.0413(11) Uani 1.000000 U
O014 O 0.3408(2) 0.8083(2) 0.52689(19) 0.0474(13) Uani 1.000000 U
O015 O 0.8119(2) 0.8249(2) 0.7319(2) 0.0511(13) Uani 1.000000 U
O016 O 0.8340(2) 0.6482(2) 0.3722(2) 0.0501(13) Uani 1.000000 U
O017 O 0.8406(2) 0.5631(2) 0.5023(2) 0.0478(12) Uani 1.000000 U
O018 O 0.1484(2) 0.4681(2) 0.64725(19) 0.0442(12) Uani 1.000000 U
O019 O 0.8899(2) 0.9169(2) 0.8154(2) 0.0477(13) Uani 1.000000 U
O01A O 0.5531(2) 0.6383(2) 0.2629(2) 0.0470(12) Uani 1.000000 U
O01B O 0.8246(2) 0.6808(2) 0.52648(19) 0.0484(13) Uani 1.000000 U
O01C O 0.8193(2) 0.9399(2) 0.9371(2) 0.0544(14) Uani 1.000000 U
O01D O 0.4326(2) 0.9329(2) 0.53412(19) 0.0487(13) Uani 1.000000 U
O01E O 0.36258(19) 0.6119(2) 0.1252(2) 0.0429(12) Uani 1.000000 U
O01F O 0.23328(19) 0.4905(2) 0.6345(2) 0.0428(12) Uani 1.000000 U
O01G O 0.1947(2) 0.5250(2) 0.2254(2) 0.0513(13) Uani 1.000000 U
O01H O -0.0306(2) 0.5119(2) 0.1490(2) 0.0557(13) Uani 1.000000 U
O01I O 0.1829(2) 0.6109(2) 0.3375(2) 0.0590(14) Uani 1.000000 U
O01J O 0.57035(19) 0.8542(2) 0.9926(2) 0.0467(12) Uani 1.000000 U
O01K O 0.0962(2) 0.1211(2) 0.0940(2) 0.0505(13) Uani 1.000000 U
O01L O 0.4925(2) 0.6904(3) 0.75160(19) 0.0789(19) Uani 1.000000 U
O01M O 0.9037(2) 0.7084(2) 0.5099(2) 0.0524(13) Uani 1.000000 U
O01N O 0.8023(2) 0.9744(2) 0.8435(2) 0.0552(13) Uani 1.000000 U
O01O O 0.3278(2) 0.9059(2) 0.5462(2) 0.0557(14) Uani 1.000000 U
O01P O 0.9364(2) 1.0220(2) 0.9608(2) 0.0693(15) Uani 1.000000 U
O01Q O 0.9719(2) 0.6502(2) 0.4302(3) 0.0755(17) Uani 1.000000 U
C01R C 0.5245(3) 0.6496(3) 0.9577(3) 0.0257(15) Uani 1.000000 U
O01S O 0.1364(2) 0.4214(2) 0.2233(2) 0.0557(13) Uani 1.000000 U
O01T O 0.1020(2) 0.5279(3) 0.1637(2) 0.0691(16) Uani 1.000000 U
O01U O 0.9605(2) 0.4929(2) 0.7215(2) 0.0564(14) Uani 1.000000 U
C01V C 0.5299(3) 0.5914(3) 0.9150(3) 0.0381(17) Uani 1.000000 U
C01W C 0.4337(3) 0.9028(3) 0.8487(3) 0.0300(16) Uani 1.000000 U
O01X O 0.7033(3) 0.7313(3) 0.7037(2) 0.105(2) Uani 1.000000 U
O01Y O 0.5103(3) 0.4301(2) 0.6950(2) 0.097(2) Uani 1.000000 U
C01Z C 0.4280(3) 0.8874(3) 0.7855(3) 0.0310(16) Uani 1.000000 U
O020 O 0.8649(2) 0.4923(2) 0.6585(2) 0.0580(14) Uani 1.000000 U
O021 O 0.0878(3) 0.6120(2) 0.2753(3) 0.0770(17) Uani 1.000000 U
C022 C 0.4629(3) 0.7386(3) 0.2910(3) 0.0304(16) Uani 1.000000 U
C023 C 0.5407(3) 0.5456(3) 0.9338(3) 0.0308(16) Uani 1.000000 U
O025 O 0.2667(3) 0.5287(3) 0.3489(3) 0.106(2) Uani 1.000000 U
C027 C 0.4138(3) 0.9312(3) 0.7653(3) 0.0295(16) Uani 1.000000 U
C028 C 0.6581(3) 0.8813(3) 0.9801(3) 0.0431(18) Uani 1.000000 U
C029 C 0.4517(3) 0.8574(3) 0.8703(3) 0.0339(17) Uani 1.000000 U
C02A C 0.3697(3) 0.7122(3) 0.8451(3) 0.0299(16) Uani 1.000000 U
C02B C 0.4264(3) 0.9614(3) 0.8909(3) 0.0332(16) Uani 1.000000 U
C02C C 0.5435(3) 0.4808(3) 0.8870(3) 0.0299(16) Uani 1.000000 U
C02E C 0.2218(3) 0.5724(3) 0.7275(3) 0.0361(17) Uani 1.000000 U
C02F C 0.7081(4) 0.9802(3) 0.7782(4) 0.0439(19) Uani 1.000000 U
C02G C 0.6834(3) 0.8682(3) 0.9364(3) 0.0394(17) Uani 1.000000 U
C02H C 0.5739(3) 0.6611(3) 0.2355(3) 0.0369(17) Uani 1.000000 U
C02I C 0.2819(3) 0.6103(3) 0.7541(3) 0.0313(16) Uani 1.000000 U
C02J C 0.4608(3) 0.8031(3) 0.3405(3) 0.0321(16) Uani 1.000000 U
C02K C 0.1829(3) 0.5940(3) 0.7591(3) 0.0440(19) Uani 1.000000 U
C02L C 0.6067(3) 0.9844(3) 0.7201(3) 0.0403(18) Uani 1.000000 U
C02M C 0.1186(3) 0.1822(4) 0.1293(4) 0.0386(17) Uani 1.000000 U
C02N C 0.5382(3) 0.6204(3) 1.0387(3) 0.0418(18) Uani 1.000000 U
C02O C 0.3060(3) 0.6727(3) 0.8147(3) 0.0261(15) Uani 1.000000 U
C02P C 0.0795(3) 0.2196(3) 0.1091(3) 0.0410(18) Uani 1.000000 U
C02Q C 0.8946(3) 0.7848(4) 0.6069(3) 0.054(2) Uani 1.000000 U
C02R C 0.5112(3) 0.6961(3) 0.9351(3) 0.0271(15) Uani 1.000000 U
C02S C 0.5449(3) 0.5587(3) 0.9972(3) 0.0370(17) Uani 1.000000 U
C02T C 0.4069(3) 0.9886(3) 0.8056(3) 0.0347(16) Uani 1.000000 U
C02U C 0.5286(3) 0.6650(3) 1.0194(3) 0.0337(17) Uani 1.000000 U
C02V C 0.6450(4) 0.9485(3) 0.7344(3) 0.0439(19) Uani 1.000000 U
C02W C 0.8967(4) 0.5689(4) 0.5137(3) 0.047(2) Uani 1.000000 U
C02X C 0.4487(3) 0.8685(3) 0.4391(3) 0.0454(19) Uani 1.000000 U
C02Z C 0.9470(3) 0.5132(3) 0.6353(3) 0.0437(18) Uani 1.000000 U
C030 C 0.2733(4) 0.5757(3) 0.1295(3) 0.051(2) Uani 1.000000 U
C031 C 0.4126(3) 0.9159(3) 0.6988(3) 0.0356(17) Uani 1.000000 U
C032 C 0.7795(4) 0.6437(3) 0.3632(3) 0.0402(18) Uani 1.000000 U
O033 O 0.7064(3) 0.5687(3) 0.4543(4) 0.116(3) Uani 1.000000 U
C034 C 0.6757(3) 0.6549(3) 0.3004(3) 0.0378(17) Uani 1.000000 U
C035 C 0.0638(3) 0.3228(4) 0.1326(3) 0.0457(19) Uani 1.000000 U
C036 C 0.8741(3) 0.7197(4) 0.5437(3) 0.0425(19) Uani 1.000000 U
C037 C 0.6396(3) 0.6711(3) 0.2539(3) 0.0387(17) Uani 1.000000 U
C038 C 0.0817(3) 0.3961(4) 0.1757(3) 0.046(2) Uani 1.000000 U
C03A C 0.4655(3) 0.8531(3) 0.3296(3) 0.047(2) Uani 1.000000 U
C03B C 0.8613(4) 0.8660(4) 0.7562(3) 0.047(2) Uani 1.000000 U
C03C C 0.2089(3) 0.6569(4) 0.8188(3) 0.0457(19) Uani 1.000000 U
C03E C 0.3417(3) 0.5947(3) 0.1552(3) 0.0333(16) Uani 1.000000 U
C03F C 0.7713(3) 0.8978(3) 0.9140(3) 0.0372(17) Uani 1.000000 U
C03G C 0.5951(3) 0.8389(3) 0.9544(3) 0.0379(18) Uani 1.000000 U
C03H C 0.7415(3) 0.9081(3) 0.9605(3) 0.0478(19) Uani 1.000000 U
C03I C 0.2685(3) 0.6971(3) 0.8466(3) 0.0367(17) Uani 1.000000 U
C03J C 0.5374(3) 0.9543(4) 0.6761(3) 0.0372(17) Uani 1.000000 U
C03K C 0.2490(3) 0.5588(3) 0.1635(3) 0.0469(19) Uani 1.000000 U
C03L C 0.9080(3) 0.5299(3) 0.5909(3) 0.0438(19) Uani 1.000000 U
C03M C 0.4134(3) 1.0052(3) 0.8704(3) 0.0417(18) Uani 1.000000 U
C03N C 0.7473(4) 0.9418(4) 0.7966(4) 0.0436(19) Uani 1.000000 U
C03O C 0.4542(3) 0.8102(3) 0.3957(3) 0.0369(17) Uani 1.000000 U
C03P C 0.2452(3) 0.8100(4) 0.4608(4) 0.053(2) Uani 1.000000 U
C03Q C 0.0213(4) 0.1862(3) 0.0511(3) 0.053(2) Uani 1.000000 U
O03S O 0.4477(3) 0.7488(3) 0.5640(4) 0.133(3) Uani 1.000000 U
C03T C 0.8904(3) 0.8548(3) 0.7097(3) 0.0463(19) Uani 1.000000 U
C03U C 0.6309(4) 1.0537(4) 0.7492(4) 0.058(2) Uani 1.000000 U
C03W C 0.9337(3) 0.5480(3) 0.5589(3) 0.048(2) Uani 1.000000 U
C03Y C 0.1995(3) 0.5050(3) 0.6648(3) 0.0357(17) Uani 1.000000 U
C040 C 0.7399(4) 0.6625(3) 0.3156(3) 0.054(2) Uani 1.000000 U
C041 C 1.0073(3) 0.5122(4) 0.6452(4) 0.060(2) Uani 1.000000 U
C042 C 0.8643(3) 0.7948(3) 0.6471(3) 0.0389(18) Uani 1.000000 U
C043 C 0.9218(4) 0.4980(3) 0.6747(3) 0.0456(19) Uani 1.000000 U
C044 C 0.1433(4) 0.6388(4) 0.3223(4) 0.065(2) Uani 1.000000 U
C045 C 0.1010(3) 0.2857(3) 0.1493(3) 0.0419(18) Uani 1.000000 U
C046 C 0.6892(3) 0.9320(4) 1.0488(3) 0.065(2) Uani 1.000000 U
C047 C 0.2237(4) 0.7426(4) 0.4209(3) 0.051(2) Uani 1.000000 U
C048 C 0.0039(4) 0.2903(4) 0.0740(4) 0.059(2) Uani 1.000000 U
C049 C 0.4527(4) 0.9216(3) 0.4303(3) 0.061(2) Uani 1.000000 U
C04A C 0.9957(4) 0.5486(4) 0.5684(3) 0.072(3) Uani 1.000000 U
C04C C 1.0308(3) 0.5299(4) 0.6100(4) 0.066(2) Uani 1.000000 U
C04D C 0.3101(4) 0.8457(4) 0.5167(3) 0.050(2) Uani 1.000000 U
C04E C 0.4598(4) 0.9117(4) 0.3743(4) 0.070(3) Uani 1.000000 U
C04F C 0.1848(4) 0.5462(4) 0.1420(4) 0.069(2) Uani 1.000000 U
C04G C 0.1573(4) 0.5318(3) 0.1801(4) 0.048(2) Uani 1.000000 U
C04H C -0.0151(4) 0.2233(4) 0.0355(3) 0.060(2) Uani 1.000000 U
C04I C 0.4400(3) 0.8796(4) 0.4997(3) 0.0434(19) Uani 1.000000 U
C04K C 0.7355(4) 1.0470(3) 0.8084(4) 0.059(2) Uani 1.000000 U
C04M C 0.1633(4) 0.7113(4) 0.3665(4) 0.067(2) Uani 1.000000 U
C04N C 0.6644(4) 0.6953(4) 0.2250(4) 0.073(3) Uani 1.000000 U
C04O C 0.6957(4) 1.0830(4) 0.7934(4) 0.070(2) Uani 1.000000 U
C04P C 0.7753(4) 0.9605(4) 1.0302(4) 0.075(3) Uani 1.000000 U
C04Q C 0.2360(4) 0.5760(4) 0.0723(4) 0.075(3) Uani 1.000000 U
C04S C 0.1446(4) 0.5461(4) 0.0848(4) 0.081(3) Uani 1.000000 U
C04X C 0.9427(3) 0.9041(4) 0.7311(4) 0.061(2) Uani 1.000000 U
C04Y C 0.7307(5) 0.7047(5) 0.2424(5) 0.102(3) Uani 1.000000 U
C04Z C 0.9462(4) 0.8325(4) 0.6250(4) 0.077(3) Uani 1.000000 U
C052 C 0.1711(4) 0.5634(5) 0.0514(5) 0.107(4) Uani 1.000000 U
C054 C 0.7671(4) 0.6865(5) 0.2868(4) 0.087(3) Uani 1.000000 U
C055 C 0.9691(4) 0.8934(4) 0.6875(4) 0.084(3) Uani 1.000000 U
C056 C 0.7471(4) 0.9714(4) 1.0721(4) 0.079(3) Uani 1.000000 U
C057 C 0.2071(5) 0.8482(4) 0.4481(5) 0.117(4) Uani 1.000000 U
C058 C 0.1241(5) 0.7433(5) 0.3479(6) 0.122(4) Uani 1.000000 U
C05I C 0.1446(5) 0.8113(6) 0.3875(6) 0.139(5) Uani 1.000000 U
C1 C 0.5028(5) 0.8559(4) 1.0923(4) 0.086(3) Uani 1.000000 U
C2 C 0.3886(5) 0.7046(5) 0.0904(4) 0.091(3) Uani 1.000000 U
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O00F Cu01 Cu03 86.88(11) . .
O00O Cu01 Cu03 84.11(12) . .
O00O Cu01 O00F 90.96(17) . .
O00Q Cu01 Cu03 86.27(12) . .
O00Q Cu01 O00F 88.08(16) . .
O00Q Cu01 O00O 170.37(16) . .
O00R Cu01 Cu03 79.03(11) . .
O00R Cu01 O00F 165.83(16) . .
O00R Cu01 O00O 89.04(17) . .
O00R Cu01 O00Q 89.57(17) . .
O01L Cu01 Cu03 169.38(17) . .
O01L Cu01 O00F 102.10(18) . .
O01L Cu01 O00O 90.01(18) . .
O01L Cu01 O00Q 99.56(18) . .
O01L Cu01 O00R 92.07(19) . .
O00L Cu02 Cu04 83.05(11) . 2_666
O00N Cu02 Cu04 87.92(11) 2_666 2_666
O00N Cu02 O00L 170.91(15) 2_666 .
O00Z Cu02 Cu04 84.86(11) 2_666 2_666
O00Z Cu02 O00L 89.85(18) 2_666 .
O00Z Cu02 O00N 88.33(18) 2_666 2_666
O01A Cu02 Cu04 79.90(12) 2_666 2_666
O01A Cu02 O00L 88.63(18) 2_666 .
O01A Cu02 O00N 90.78(18) 2_666 2_666
O01A Cu02 O00Z 164.75(17) 2_666 2_666
O01Y Cu02 Cu04 168.04(18) . 2_666
O01Y Cu02 O00L 88.56(18) . .
O01Y Cu02 O00N 100.52(18) . 2_666
O01Y Cu02 O00Z 103.7(2) . 2_666
O01Y Cu02 O01A 91.4(2) . 2_666
O00D Cu03 Cu01 81.73(11) . .
O00G Cu03 Cu01 82.00(11) . .
O00G Cu03 O00D 89.85(16) . .
O00I Cu03 Cu01 89.70(11) . .
O00I Cu03 O00D 88.48(16) . .
O00I Cu03 O00G 171.70(16) . .
O00K Cu03 Cu01 171.06(13) . .
O00K Cu03 O00D 94.92(16) . .
O00K Cu03 O00G 89.73(17) . .
O00K Cu03 O00I 98.52(17) . .
O01J Cu03 Cu01 83.99(12) . .
O01J Cu03 O00D 165.54(16) . .
O01J Cu03 O00G 90.38(18) . .
O01J Cu03 O00I 89.21(18) . .
O01J Cu03 O00K 99.54(17) . .
O00H Cu04 Cu02 88.36(11) . 2_666
O00P Cu04 Cu02 85.08(11) 2_666 2_666
O00P Cu04 O00H 87.85(18) 2_666 .
O00S Cu04 Cu02 80.09(11) . 2_666
O00S Cu04 O00H 90.63(17) . .
O00S Cu04 O00P 165.12(15) . 2_666
O00W Cu04 Cu02 169.78(14) . 2_666
O00W Cu04 O00H 98.39(18) . .
O00W Cu04 O00P 102.75(17) . 2_666
O00W Cu04 O00S 92.11(17) . .
O01E Cu04 Cu02 83.00(11) . 2_666
O01E Cu04 O00H 170.92(16) . .
O01E Cu04 O00P 88.66(19) . 2_666
O01E Cu04 O00S 90.60(18) . .
O01E Cu04 O00W 90.55(18) . .
O00M Cu05 Cu08 80.77(13) . .
O017 Cu05 Cu08 86.63(14) . .
O017 Cu05 O00M 167.40(19) . .
O01B Cu05 Cu08 84.30(13) . .
O01B Cu05 O00M 90.06(18) . .
O01B Cu05 O017 88.42(18) . .
O01F Cu05 Cu08 84.64(13) 2_666 .
O01F Cu05 O00M 88.58(18) 2_666 .
O01F Cu05 O017 90.51(18) 2_666 .
O01F Cu05 O01B 168.94(18) 2_666 .
O033 Cu05 Cu08 177.1(2) . .
O033 Cu05 O00M 96.6(2) . .
O033 Cu05 O017 96.0(2) . .
O033 Cu05 O01B 96.9(2) . .
O033 Cu05 O01F 94.1(2) . 2_666
O00E Cu06 Cu09 84.02(13) . .
O00U Cu06 Cu09 85.89(13) . .
O00U Cu06 O00E 169.88(18) . .
O010 Cu06 Cu09 83.39(13) . .
O010 Cu06 O00E 88.28(17) . .
O010 Cu06 O00U 89.73(18) . .
O014 Cu06 Cu09 83.60(13) . .
O014 Cu06 O00E 91.33(18) . .
O014 Cu06 O00U 88.37(19) . .
O014 Cu06 O010 166.95(19) . .
O03S Cu06 Cu09 178.01(17) . .
O03S Cu06 O00E 96.8(2) . .
O03S Cu06 O00U 93.3(2) . .
O03S Cu06 O010 94.8(2) . .
O03S Cu06 O014 98.2(2) . .
O00T Cu07 Cu0A 84.03(13) . .
O00X Cu07 Cu0A 84.11(13) 2_666 .
O00X Cu07 O00T 89.62(18) 2_666 .
O013 Cu07 Cu0A 85.87(14) . .
O013 Cu07 O00T 88.57(18) . .
O013 Cu07 O00X 169.95(19) . 2_666
O015 Cu07 Cu0A 83.43(15) . .
O015 Cu07 O00T 167.45(19) . .
O015 Cu07 O00X 89.34(19) . 2_666
O015 Cu07 O013 90.28(18) . .
O01X Cu07 Cu0A 173.3(2) . .
O01X Cu07 O00T 100.9(2) . .
O01X Cu07 O00X 91.4(2) . 2_666
O01X Cu07 O013 98.6(2) . .
O01X Cu07 O015 91.6(2) . .
O011 Cu08 Cu05 81.71(14) . .
O016 Cu08 Cu05 87.58(14) . .
O016 Cu08 O011 169.3(2) . .
O018 Cu08 Cu05 84.55(13) 2_666 .
O018 Cu08 O011 90.48(18) 2_666 .
O018 Cu08 O016 88.77(18) 2_666 .
O01M Cu08 Cu05 83.98(13) . .
O01M Cu08 O011 89.58(19) . .
O01M Cu08 O016 89.02(19) . .
O01M Cu08 O018 168.40(19) . 2_666
O01Q Cu08 Cu05 173.62(14) . .
O01Q Cu08 O011 93.4(2) . .
O01Q Cu08 O016 97.2(2) . .
O01Q Cu08 O018 99.71(18) . 2_666
O01Q Cu08 O01M 91.87(18) . .
O00J Cu09 Cu06 175.75(14) . .
O00V Cu09 Cu06 85.86(13) . .
O00V Cu09 O00J 98.17(18) . .
O00Y Cu09 Cu06 84.19(12) . .
O00Y Cu09 O00J 94.57(16) . .
O00Y Cu09 O00V 88.07(17) . .
O01D Cu09 Cu06 82.55(13) . .
O01D Cu09 O00J 98.78(17) . .
O01D Cu09 O00V 89.31(18) . .
O01D Cu09 O00Y 166.63(18) . .
O01O Cu09 Cu06 85.60(14) . .
O01O Cu09 O00J 90.38(19) . .
O01O Cu09 O00V 171.45(19) . .
O01O Cu09 O00Y 91.57(19) . .
O01O Cu09 O01D 89.08(19) . .
O019 Cu0A Cu07 85.78(13) . .
O01C Cu0A Cu07 84.76(13) . .
O01C Cu0A O019 170.52(19) . .
O01K Cu0A Cu07 84.59(14) 2_666 .
O01K Cu0A O019 90.69(19) 2_666 .
O01K Cu0A O01C 88.9(2) 2_666 .
O01N Cu0A Cu07 83.51(15) . .
O01N Cu0A O019 88.93(19) . .
O01N Cu0A O01C 89.5(2) . .
O01N Cu0A O01K 168.1(2) . 2_666
O01P Cu0A Cu07 178.16(14) . .
O01P Cu0A O019 93.72(19) . .
O01P Cu0A O01C 95.76(19) . .
O01P Cu0A O01K 93.65(19) . 2_666
O01P Cu0A O01N 98.3(2) . .
O01G Cu0B Cu0C 85.42(13) . .
O01I Cu0B Cu0C 81.38(15) . .
O01I Cu0B O01G 88.8(2) . .
O01S Cu0B Cu0C 84.04(14) . .
O01S Cu0B O01G 90.50(19) . .
O01S Cu0B O01I 165.4(2) . .
O020 Cu0B Cu0C 86.85(14) 2_666 .
O020 Cu0B O01G 172.27(19) 2_666 .
O020 Cu0B O01I 90.2(2) 2_666 .
O020 Cu0B O01S 88.5(2) 2_666 .
O025 Cu0B Cu0C 171.58(19) . .
O025 Cu0B O01G 89.3(2) . .
O025 Cu0B O01I 92.0(2) . .
O025 Cu0B O01S 102.6(2) . .
O025 Cu0B O020 98.4(2) . 2_666
O012 Cu0C Cu0B 83.60(14) . .
O01H Cu0C Cu0B 176.34(13) . .
O01H Cu0C O012 92.95(19) . .
O01T Cu0C Cu0B 82.71(14) . .
O01T Cu0C O012 89.4(2) . .
O01T Cu0C O01H 96.06(18) . .
O01U Cu0C Cu0B 82.11(13) 2_666 .
O01U Cu0C O012 89.29(19) 2_666 .
O01U Cu0C O01H 99.11(18) 2_666 .
O01U Cu0C O01T 164.8(2) 2_666 .
O021 Cu0C Cu0B 87.60(16) . .
O021 Cu0C O012 171.2(2) . .
O021 Cu0C O01H 95.8(2) . .
O021 Cu0C O01T 88.5(2) . .
O021 Cu0C O01U 90.4(2) . 2_666
C02A O00D Cu03 125.3(4) . .
C031 O00E Cu06 123.0(4) . .
C02R O00F Cu01 118.5(4) . .
C02R O00G Cu03 125.7(3) . .
C02H O00H Cu04 119.1(4) . .
C029 O00I Cu03 116.4(4) . .
C1 O00K Cu03 118.4(6) . .
C02C O00L Cu02 123.4(4) . .
C032 O00M Cu05 125.3(4) . .
C022 O00N Cu02 119.5(4) . 2_666
C03G O00O Cu01 123.9(4) . .
C02C O00P Cu04 121.1(4) . 2_666
C02A O00Q Cu01 119.9(4) . .
C029 O00R Cu01 128.4(4) . .
C022 O00S Cu04 126.5(4) . .
C03F O00T Cu07 121.0(4) . .
C04I O00U Cu06 120.3(4) . .
C03J O00V Cu09 120.9(4) . .
C2 O00W Cu04 114.6(6) . .
C02M O00X Cu07 123.2(4) . 2_666
C031 O00Y Cu09 120.7(4) . .
C03E O00Z Cu02 121.8(4) . 2_666
C03J O010 Cu06 122.5(4) . .
C02W O011 Cu08 126.5(4) . .
C038 O012 Cu0C 123.9(4) . .
C03N O013 Cu07 120.8(4) . .
C04D O014 Cu06 121.2(5) . .
C03B O015 Cu07 122.5(4) . .
C032 O016 Cu08 117.7(4) . .
C02W O017 Cu05 119.6(4) . .
C03Y O018 Cu08 121.5(4) . 2_666
C03B O019 Cu0A 120.8(5) . .
C02H O01A Cu02 127.2(4) . 2_666
C036 O01B Cu05 123.3(4) . .
C03F O01C Cu0A 121.6(4) . .
C04I O01D Cu09 123.1(4) . .
C03E O01E Cu04 124.1(4) . .
C03Y O01F Cu05 123.1(4) . 2_666
C04G O01G Cu0B 120.6(5) . .
C044 O01I Cu0B 125.3(5) . .
C03G O01J Cu03 121.8(4) . .
C02M O01K Cu0A 121.9(4) . 2_666
C036 O01M Cu08 122.7(4) . .
C03N O01N Cu0A 122.4(5) . .
C04D O01O Cu09 120.6(5) . .
C02R C01R C01V 119.0(5) . .
C02U C01R C01V 121.4(6) . .
C02U C01R C02R 119.6(5) . .
C038 O01S Cu0B 120.8(5) . .
C04G O01T Cu0C 122.8(4) . .
C043 O01U Cu0C 123.5(5) . 2_666
C023 C01V C01R 120.5(5) . .
C029 C01W C01Z 117.9(5) . .
C02B C01W C01Z 120.1(5) . .
C02B C01W C029 121.8(5) . .
C027 C01Z C01W 118.9(5) . .
C043 O020 Cu0B 120.5(4) . 2_666
C044 O021 Cu0C 118.4(5) . .
O00S C022 O00N 125.7(6) . .
C02J C022 O00N 117.8(5) . .
C02J C022 O00S 116.6(5) . .
C02C C023 C01V 121.5(5) . .
C02S C023 C01V 120.6(5) . .
C02S C023 C02C 117.7(5) . .
C02T C027 C01Z 122.1(5) . .
C031 C027 C01Z 118.0(5) . .
C031 C027 C02T 119.6(5) . .
C03G C028 C02G 119.0(6) . .
C046 C028 C02G 123.1(6) . .
C046 C028 C03G 117.9(6) . .
O00R C029 O00I 125.6(6) . .
C01W C029 O00I 115.7(6) . .
C01W C029 O00R 118.6(5) . .
O00Q C02A O00D 125.4(6) . .
C02O C02A O00D 119.4(6) . .
C02O C02A O00Q 115.2(6) . .
C03M C02B C01W 120.2(5) . .
O00P C02C O00L 126.1(5) . .
C023 C02C O00L 115.2(5) . .
C023 C02C O00P 118.6(5) . .
C02K C02E C02I 122.3(6) . .
C03Y C02E C02I 117.6(6) . .
C03Y C02E C02K 120.1(6) . .
C03N C02F C02V 117.5(7) . .
C04K C02F C02V 123.4(7) . .
C04K C02F C03N 119.0(7) . .
C03H C02G C028 118.5(6) . .
O01A C02H O00H 124.4(6) . .
C037 C02H O00H 118.9(6) . .
C037 C02H O01A 116.7(6) . .
C02O C02I C02E 119.7(6) . .
C03A C02J C022 118.7(5) . .
C03O C02J C022 118.6(5) . .
C03O C02J C03A 122.7(6) . .
C03C C02K C02E 115.6(6) . .
C03J C02L C02V 121.6(7) . .
C03U C02L C02V 121.8(7) . .
C03U C02L C03J 116.5(7) . .
O01K C02M O00X 125.8(7) . .
C02P C02M O00X 117.1(6) . .
C02P C02M O01K 117.1(6) . .
C02U C02N C02S 122.6(5) . .
C02I C02O C02A 120.8(6) . .
C03I C02O C02A 119.2(6) . .
C03I C02O C02I 120.0(6) . .
C03Q C02P C02M 119.5(6) . .
C045 C02P C02M 117.8(6) . .
C045 C02P C03Q 122.7(7) . .
C042 C02Q C036 118.8(6) . .
C04Z C02Q C036 117.7(6) . .
C04Z C02Q C042 123.4(6) . .
O00G C02R O00F 126.3(5) . .
C01R C02R O00F 117.9(5) . .
C01R C02R O00G 115.8(5) . .
C02N C02S C023 115.5(6) . .
C03M C02T C027 119.5(6) . .
C02N C02U C01R 119.4(6) . .
C02L C02V C02F 118.5(7) . .
O017 C02W O011 125.4(6) . .
C03W C02W O011 118.3(7) . .
C03W C02W O017 116.3(7) . .
C049 C02X C03O 121.5(6) . .
C04I C02X C03O 121.4(6) . .
C04I C02X C049 117.0(6) . .
C041 C02Z C03L 123.1(6) . .
C043 C02Z C03L 117.6(6) . .
C043 C02Z C041 119.2(6) . .
C03K C030 C03E 118.9(6) . .
C04Q C030 C03E 118.4(6) . .
C04Q C030 C03K 122.7(7) . .
O00Y C031 O00E 127.1(5) . .
C027 C031 O00E 117.5(5) . .
C027 C031 O00Y 115.3(6) . .
O016 C032 O00M 128.4(6) . .
C040 C032 O00M 115.1(7) . .
C040 C032 O016 116.5(6) . .
C040 C034 C037 117.3(6) . .
C045 C035 C038 123.4(6) . .
C048 C035 C038 116.7(7) . .
C048 C035 C045 119.7(7) . .
O01M C036 O01B 125.0(6) . .
C02Q C036 O01B 115.2(6) . .
C02Q C036 O01M 119.6(6) . .
C034 C037 C02H 118.2(6) . .
C04N C037 C02H 118.8(6) . .
C04N C037 C034 122.9(6) . .
O01S C038 O012 127.5(7) . .
C035 C038 O012 119.4(6) . .
C035 C038 O01S 113.1(7) . .
C04E C03A C02J 117.7(6) . .
O019 C03B O015 127.3(7) . .
C03T C03B O015 116.3(6) . .
C03T C03B O019 116.4(7) . .
C03I C03C C02K 124.0(6) . .
O01E C03E O00Z 125.2(6) . .
C030 C03E O00Z 117.1(6) . .
C030 C03E O01E 117.7(5) . .
O01C C03F O00T 128.5(6) . .
C03H C03F O00T 114.3(6) . .
C03H C03F O01C 117.3(6) . .
O01J C03G O00O 125.5(6) . .
C028 C03G O00O 115.6(6) . .
C028 C03G O01J 118.6(5) . .
C03F C03H C02G 121.3(6) . .
C04P C03H C02G 120.7(6) . .
C04P C03H C03F 118.0(7) . .
C03C C03I C02O 118.2(6) . .
O010 C03J O00V 127.2(6) . .
C02L C03J O00V 118.6(7) . .
C02L C03J O010 114.1(6) . .
C04F C03K C030 118.2(6) . .
C03W C03L C02Z 116.5(6) . .
C02T C03M C02B 119.1(6) . .
O01N C03N O013 127.1(7) . .
C02F C03N O013 117.5(7) . .
C02F C03N O01N 115.4(7) . .
C02X C03O C02J 118.4(6) . .
C04D C03P C047 121.9(7) . .
C057 C03P C047 121.1(7) . .
C057 C03P C04D 116.9(7) . .
C04H C03Q C02P 117.7(7) . .
C042 C03T C03B 117.4(6) . .
C04X C03T C03B 119.2(6) . .
C04X C03T C042 123.3(6) . .
C04O C03U C02L 116.7(7) . .
C03L C03W C02W 119.8(6) . .
C04A C03W C02W 118.0(7) . .
C04A C03W C03L 122.2(6) . .
O01F C03Y O018 126.2(6) . .
C02E C03Y O018 116.3(6) . .
C02E C03Y O01F 117.6(6) . .
C034 C040 C032 118.9(6) . .
C054 C040 C032 119.4(7) . .
C054 C040 C034 121.7(6) . .
C04C C041 C02Z 118.0(7) . .
C03T C042 C02Q 115.7(6) . .
O020 C043 O01U 126.8(6) . .
C02Z C043 O01U 116.4(7) . .
C02Z C043 O020 116.8(6) . .
O021 C044 O01I 127.2(7) . .
C04M C044 O01I 116.2(7) . .
C04M C044 O021 116.6(8) . .
C035 C045 C02P 119.1(6) . .
C056 C046 C028 117.6(7) . .
C04M C047 C03P 119.8(7) . .
C04H C048 C035 118.1(7) . .
C04E C049 C02X 117.5(6) . .
C04C C04A C03W 119.2(7) . .
C04A C04C C041 121.0(7) . .
O01O C04D O014 128.4(7) . .
C03P C04D O014 113.4(7) . .
C03P C04D O01O 118.2(7) . .
C049 C04E C03A 122.1(6) . .
C04G C04F C03K 119.7(6) . .
C04S C04F C03K 121.8(7) . .
C04S C04F C04G 118.5(7) . .
O01T C04G O01G 128.1(7) . .
C04F C04G O01G 114.8(7) . .
C04F C04G O01T 117.1(6) . .
C048 C04H C03Q 122.7(7) . .
O01D C04I O00U 127.9(5) . .
C02X C04I O00U 115.5(6) . .
C02X C04I O01D 116.6(6) . .
C04O C04K C02F 117.3(7) . .
C047 C04M C044 118.2(7) . .
C058 C04M C044 117.7(8) . .
C058 C04M C047 123.8(8) . .
C04Y C04N C037 119.3(7) . .
C04K C04O C03U 122.2(7) . .
C056 C04P C03H 118.0(7) . .
C052 C04Q C030 118.2(7) . .
C052 C04S C04F 118.2(8) . .
C055 C04X C03T 118.8(7) . .
C054 C04Y C04N 118.6(7) . .
C055 C04Z C02Q 118.5(7) . .
C04S C052 C04Q 120.6(7) . .
C04Y C054 C040 120.1(8) . .
C04Z C055 C04X 120.1(7) . .
C04P C056 C046 122.0(7) . .
C05I C057 C03P 115.8(8) . .
C05I C058 C04M 117.4(9) . .
C058 C05I C057 122.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu01 Cu03 2.6349(9) .
Cu01 O00F 1.976(4) .
Cu01 O00O 1.950(4) .
Cu01 O00Q 1.965(4) .
Cu01 O00R 1.977(4) .
Cu01 O01L 2.160(4) .
Cu02 Cu04 2.6467(9) 2_666
Cu02 O00L 1.961(4) .
Cu02 O00N 1.953(4) 2_666
Cu02 O00Z 1.970(4) 2_666
Cu02 O01A 1.986(4) 2_666
Cu02 O01Y 2.177(4) .
Cu03 O00D 1.969(4) .
Cu03 O00G 1.947(4) .
Cu03 O00I 1.967(4) .
Cu03 O00K 2.129(4) .
Cu03 O01J 1.999(4) .
Cu04 O00H 1.952(4) .
Cu04 O00P 1.980(4) 2_666
Cu04 O00S 1.995(4) .
Cu04 O00W 2.122(4) .
Cu04 O01E 1.970(4) .
Cu05 Cu08 2.6386(11) .
Cu05 O00M 1.965(4) .
Cu05 O017 1.975(4) .
Cu05 O01B 1.952(4) .
Cu05 O01F 1.928(4) 2_666
Cu05 O033 2.150(5) .
Cu06 Cu09 2.6405(10) .
Cu06 O00E 1.941(4) .
Cu06 O00U 1.946(4) .
Cu06 O010 1.976(5) .
Cu06 O014 1.969(5) .
Cu06 O03S 2.160(5) .
Cu07 Cu0A 2.6234(11) .
Cu07 O00T 1.983(4) .
Cu07 O00X 1.961(4) 2_666
Cu07 O013 1.974(4) .
Cu07 O015 1.978(4) .
Cu07 O01X 2.195(5) .
Cu08 O011 1.959(4) .
Cu08 O016 1.961(4) .
Cu08 O018 1.964(4) 2_666
Cu08 O01M 1.971(4) .
Cu08 O01Q 2.177(5) .
Cu09 O00J 2.186(4) .
Cu09 O00V 1.963(4) .
Cu09 O00Y 1.976(4) .
Cu09 O01D 1.968(4) .
Cu09 O01O 1.954(5) .
Cu0A O019 1.946(4) .
Cu0A O01C 1.960(4) .
Cu0A O01K 1.968(5) 2_666
Cu0A O01N 1.986(5) .
Cu0A O01P 2.156(4) .
Cu0B Cu0C 2.6528(11) .
Cu0B O01G 1.960(4) .
Cu0B O01I 1.972(5) .
Cu0B O01S 1.976(5) .
Cu0B O020 1.944(5) 2_666
Cu0B O025 2.181(5) .
Cu0C O012 1.939(5) .
Cu0C O01H 2.144(4) .
Cu0C O01T 1.994(5) .
Cu0C O01U 1.990(4) 2_666
Cu0C O021 1.962(5) .
O00D C02A 1.244(7) .
O00E C031 1.250(7) .
O00F C02R 1.267(6) .
O00G C02R 1.271(7) .
O00H C02H 1.258(7) .
O00I C029 1.274(6) .
O00K C1 1.136(9) .
O00L C02C 1.273(6) .
O00M C032 1.247(7) .
O00N C022 1.252(6) .
O00O C03G 1.266(6) .
O00P C02C 1.249(6) .
O00Q C02A 1.277(7) .
O00R C029 1.265(7) .
O00S C022 1.261(6) .
O00T C03F 1.248(7) .
O00U C04I 1.253(7) .
O00V C03J 1.256(7) .
O00W C2 1.107(11) .
O00X C02M 1.252(7) .
O00Y C031 1.252(7) .
O00Z C03E 1.272(6) .
O010 C03J 1.283(7) .
O011 C02W 1.256(8) .
O012 C038 1.227(8) .
O013 C03N 1.253(8) .
O014 C04D 1.279(8) .
O015 C03B 1.243(8) .
O016 C032 1.244(8) .
O017 C02W 1.267(8) .
O018 C03Y 1.273(7) .
O019 C03B 1.273(7) .
O01A C02H 1.280(7) .
O01B C036 1.270(7) .
O01C C03F 1.237(7) .
O01D C04I 1.250(7) .
O01E C03E 1.253(6) .
O01F C03Y 1.277(7) .
O01G C04G 1.262(7) .
O01I C044 1.269(9) .
O01J C03G 1.246(6) .
O01K C02M 1.262(7) .
O01M C036 1.258(7) .
O01N C03N 1.270(8) .
O01O C04D 1.246(8) .
C01R C01V 1.372(8) .
C01R C02R 1.504(8) .
C01R C02U 1.382(7) .
O01S C038 1.263(7) .
O01T C04G 1.233(8) .
O01U C043 1.277(7) .
C01V C023 1.417(8) .
C01W C01Z 1.403(7) .
C01W C029 1.483(8) .
C01W C02B 1.397(8) .
C01Z C027 1.405(7) .
O020 C043 1.266(8) .
O021 C044 1.271(9) .
C022 C02J 1.499(8) .
C023 C02C 1.488(8) .
C023 C02S 1.440(7) .
C027 C02T 1.358(8) .
C027 C031 1.530(7) .
C028 C02G 1.376(8) .
C028 C03G 1.504(9) .
C028 C046 1.409(8) .
C02A C02O 1.463(8) .
C02B C03M 1.406(8) .
C02E C02I 1.393(8) .
C02E C02K 1.428(8) .
C02E C03Y 1.515(9) .
C02F C02V 1.397(9) .
C02F C03N 1.489(9) .
C02F C04K 1.413(9) .
C02G C03H 1.391(9) .
C02H C037 1.455(9) .
C02I C02O 1.421(8) .
C02J C03A 1.386(8) .
C02J C03O 1.395(7) .
C02K C03C 1.418(9) .
C02L C02V 1.388(8) .
C02L C03J 1.512(9) .
C02L C03U 1.461(9) .
C02M C02P 1.487(9) .
C02N C02S 1.437(9) .
C02N C02U 1.396(8) .
C02O C03I 1.414(8) .
C02P C03Q 1.409(9) .
C02P C045 1.363(9) .
C02Q C036 1.493(9) .
C02Q C042 1.408(8) .
C02Q C04Z 1.421(9) .
C02T C03M 1.429(8) .
C02W C03W 1.494(9) .
C02X C03O 1.380(8) .
C02X C049 1.423(9) .
C02X C04I 1.525(8) .
C02Z C03L 1.423(8) .
C02Z C041 1.396(9) .
C02Z C043 1.512(9) .
C030 C03E 1.487(9) .
C030 C03K 1.397(8) .
C030 C04Q 1.397(9) .
C032 C040 1.521(9) .
C034 C037 1.427(8) .
C034 C040 1.437(9) .
C035 C038 1.512(10) .
C035 C045 1.421(9) .
C035 C048 1.441(9) .
C037 C04N 1.396(9) .
C03A C04E 1.401(9) .
C03B C03T 1.514(9) .
C03C C03I 1.400(9) .
C03F C03H 1.534(9) .
C03H C04P 1.438(9) .
C03K C04F 1.405(9) .
C03L C03W 1.388(9) .
C03P C047 1.390(9) .
C03P C04D 1.497(9) .
C03P C057 1.420(10) .
C03Q C04H 1.398(10) .
C03T C042 1.411(8) .
C03T C04X 1.428(9) .
C03U C04O 1.424(10) .
C03W C04A 1.432(9) .
C040 C054 1.423(9) .
C041 C04C 1.423(10) .
C044 C04M 1.495(10) .
C046 C056 1.386(10) .
C047 C04M 1.408(10) .
C048 C04H 1.382(10) .
C049 C04E 1.398(8) .
C04A C04C 1.375(9) .
C04F C04G 1.508(10) .
C04F C04S 1.413(9) .
C04K C04O 1.419(10) .
C04M C058 1.366(11) .
C04N C04Y 1.473(11) .
C04P C056 1.400(9) .
C04Q C052 1.423(11) .
C04S C052 1.422(11) .
C04X C055 1.403(9) .
C04Y C054 1.427(11) .
C04Z C055 1.426(10) .
C057 C05I 1.499(13) .
C058 C05I 1.401(13) .
loop_
_restr_u_iso_atom_site_label
_restr_u_iso_weight_param
Cu02 0.0100
Cu06 0.0200
Cu06 0.0100
Cu09 0.0100
O00F 0.0100
O00G 0.0100
O00J 0.0200
C01R 0.0100
O01Y 0.0200
C02R 0.0100
O03S 0.0400
O03S 0.0200
