#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/50/7115086.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_7115086
loop_
_publ_author_name
'Moulton, Brian'
'Lu, Jianjiang'
'Mondal, Arunendu'
'Zaworotko, Michael J.'
_publ_section_title
;
 Nanoballs: nanoscale faceted polyhedra with large windows and cavities
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              863
_journal_paper_doi               10.1039/b102714j
_journal_year                    2001
_chemical_formula_sum            'C18.2 H5.49 Cu1.37 O6.86'
_chemical_formula_weight         420.97
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            35
_cell_length_a                   28.6458(19)
_cell_length_b                   28.6458(19)
_cell_length_c                   28.165(3)
_cell_measurement_temperature    173(2)
_cell_volume                     20015(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0923
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            39590
_diffrn_reflns_theta_full        22.56
_diffrn_reflns_theta_max         22.56
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7326
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .2
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.529
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         8931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.317
_refine_ls_R_factor_all          0.1837
_refine_ls_R_factor_gt           0.1116
_refine_ls_shift/su_max          118.330
_refine_ls_shift/su_mean         0.771
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1472P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3083
_refine_ls_wR_factor_ref         0.3416
_reflns_number_gt                4003
_reflns_number_total             8931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102714j.txt
_cod_data_source_block           am108
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_original_formula_sum        'C18.20 H5.49 Cu1.37 O6.86'
_cod_database_code               7115086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Cu1 Cu 0.90536(13) 0.26077(12) 0.7500 0.0758(11) Uani 1 2 d S
Cu2 Cu 0.98615(13) 0.24289(13) 0.7500 0.0820(12) Uani 1 2 d S
Cu3 Cu 0.60610(14) 0.02895(14) 0.7500 0.0761(11) Uani 1 2 d S
Cu4 Cu 0.58075(14) -0.07226(14) 0.7500 0.0819(12) Uani 1 2 d S
Cu5 Cu 0.72814(11) 0.21093(11) 0.51972(8) 0.0841(10) Uani 1 1 d .
Cu6 Cu 0.74739(11) 0.17103(12) 0.44387(9) 0.0922(11) Uani 1 1 d .
O11 O 0.9777(7) 0.2413(6) 0.6808(6) 0.103(5) Uani 1 1 d .
O12 O 0.9091(6) 0.2570(6) 0.6815(6) 0.092(4) Uani 1 1 d .
O13 O 0.7970(6) 0.2204(6) 0.5423(5) 0.092(4) Uani 1 1 d .
O14 O 0.8128(6) 0.1834(6) 0.4773(5) 0.103(5) Uani 1 1 d .
O15 O 0.8352(8) 0.2712(10) 0.7500 0.124(8) Uani 1 2 d S
O21 O 0.8630(7) 0.1822(8) 0.7500 0.095(6) Uani 1 2 d S
O22 O 0.9322(9) 0.1660(8) 0.7500 0.104(7) Uani 1 2 d S
O23 O 0.6797(8) 0.0399(8) 0.7500 0.096(6) Uani 1 2 d S
O24 O 0.6583(9) -0.0460(9) 0.7500 0.109(7) Uani 1 2 d S
O25 O 1.0537(9) 0.2281(9) 0.7500 0.117(8) Uani 1 2 d S
O31 O 0.9597(8) 0.3374(7) 0.7500 0.078(5) Uani 1 2 d S
O32 O 1.0284(7) 0.3202(8) 0.7500 0.092(6) Uani 1 2 d S
O33 O 0.5268(8) -0.0003(9) 0.7500 0.079(5) Uani 1 2 d S
O34 O 0.5071(7) -0.0864(8) 0.7500 0.073(5) Uani 1 2 d S
O35 O 0.6310(12) 0.1150(14) 0.7500 0.165(13) Uani 1 2 d S
O41 O 0.6070(6) 0.0235(7) 0.6807(5) 0.095(4) Uani 1 1 d .
O42 O 0.5858(7) -0.0630(7) 0.6804(6) 0.099(5) Uani 1 1 d .
O43 O 0.6913(7) 0.1368(7) 0.5429(5) 0.099(5) Uani 1 1 d .
O44 O 0.7046(8) 0.1008(7) 0.4774(6) 0.112(5) Uani 1 1 d .
O45 O 0.5599(9) -0.1570(11) 0.7500 0.111(8) Uani 1 2 d S
O51 O 0.6624(6) 0.1968(6) 0.4858(5) 0.094(5) Uani 1 1 d .
O52 O 0.6806(7) 0.1655(7) 0.4199(6) 0.114(6) Uani 1 1 d .
O53 O 0.7647(6) 0.2789(6) 0.4865(5) 0.096(4) Uani 1 1 d .
O54 O 0.7854(6) 0.2455(7) 0.4222(5) 0.098(5) Uani 1 1 d .
O55 O 0.7103(10) 0.2426(10) 0.5837(7) 0.147(9) Uani 1 1 d .
O65 O 0.7646(8) 0.1386(9) 0.3812(6) 0.130(7) Uani 1 1 d .
C1 C 0.8820(14) 0.1510(11) 0.7500 0.091(8) Uani 1 2 d S
C2 C 0.8439(12) 0.0922(12) 0.7500 0.097(10) Uani 1 2 d S
C3 C 0.7890(12) 0.0747(13) 0.7500 0.094(9) Uani 1 2 d S
H3 H 0.7778 0.1008 0.7500 0.112 Uiso 1 2 calc SR
C4 C 0.7492(14) 0.0192(13) 0.7500 0.101(11) Uani 1 2 d S
C5 C 0.7686(18) -0.0176(17) 0.7500 0.18(2) Uani 1 2 d S
H5 H 0.7433 -0.0551 0.7500 0.221 Uiso 1 2 calc SR
C6 C 0.8222(17) -0.0012(18) 0.7500 0.21(3) Uani 1 2 d S
H6 H 0.8340 -0.0269 0.7500 0.252 Uiso 1 2 calc SR
C7 C 0.8597(16) 0.0539(16) 0.7500 0.162(19) Uani 1 2 d S
H7 H 0.8970 0.0654 0.7500 0.194 Uiso 1 2 calc SR
C8 C 0.6902(14) 0.0031(13) 0.7500 0.096(10) Uani 1 2 d S
C11 C 0.9399(11) 0.2450(9) 0.6612(10) 0.094(7) Uani 1 1 d .
C12 C 0.9336(12) 0.2330(10) 0.6086(11) 0.102(8) Uani 1 1 d .
C13 C 0.8866(9) 0.2283(9) 0.5880(8) 0.096(7) Uani 1 1 d .
H13 H 0.8626 0.2348 0.6064 0.116 Uiso 1 1 calc R
C14 C 0.8753(12) 0.2134(10) 0.5382(9) 0.097(7) Uani 1 1 d .
C15 C 0.9132(17) 0.2070(15) 0.5137(13) 0.158(15) Uani 1 1 d .
H15 H 0.9084 0.2004 0.4806 0.190 Uiso 1 1 calc R
C16 C 0.957(2) 0.2097(17) 0.5345(14) 0.21(3) Uani 1 1 d .
H16 H 0.9809 0.2021 0.5165 0.250 Uiso 1 1 calc R
C17 C 0.9675(16) 0.2234(14) 0.5818(16) 0.143(15) Uani 1 1 d .
H17 H 0.9989 0.2261 0.5961 0.171 Uiso 1 1 calc R
C18 C 0.8237(10) 0.2044(10) 0.5186(9) 0.096(7) Uani 1 1 d .
C31 C 1.0094(14) 0.3510(11) 0.7500 0.073(8) Uani 1 2 d S
C32 C 1.0483(11) 0.4109(10) 0.7500 0.078(7) Uani 1 2 d S
C33 C 0.4183(10) -0.0302(11) 0.7500 0.066(7) Uani 1 2 d S
H33 H 0.4438 0.0073 0.7500 0.080 Uiso 1 2 calc SR
C34 C 0.4355(12) -0.0678(12) 0.7500 0.069(7) Uani 1 2 d S
C35 C 0.3982(14) -0.1220(15) 0.7500 0.090(9) Uani 1 2 d S
H35 H 0.4100 -0.1476 0.7500 0.108 Uiso 1 2 calc SR
C36 C 1.1393(13) 0.4839(13) 0.7500 0.118(14) Uani 1 2 d S
H36 H 1.1768 0.4962 0.7500 0.142 Uiso 1 2 calc SR
C37 C 1.1035(11) 0.4304(13) 0.7500 0.102(11) Uani 1 2 d S
H37 H 1.1165 0.4056 0.7500 0.123 Uiso 1 2 calc SR
C38 C 0.4951(12) -0.0498(14) 0.7500 0.065(7) Uani 1 2 d S
C41 C 0.6020(10) -0.0187(11) 0.6606(9) 0.094(7) Uani 1 1 d .
C42 C 0.6136(11) -0.0120(11) 0.6078(9) 0.100(8) Uani 1 1 d .
C43 C 0.6406(9) 0.0376(10) 0.5874(8) 0.087(6) Uani 1 1 d .
H43 H 0.6507 0.0688 0.6061 0.105 Uiso 1 1 calc R
C44 C 0.6535(11) 0.0429(11) 0.5400(10) 0.101(7) Uani 1 1 d .
C45 C 0.6411(14) -0.0001(15) 0.5119(11) 0.130(10) Uani 1 1 d .
H45 H 0.6514 0.0038 0.4794 0.156 Uiso 1 1 calc R
C46 C 0.612(2) -0.050(2) 0.5333(14) 0.161(16) Uani 1 1 d .
H46 H 0.6025 -0.0812 0.5145 0.193 Uiso 1 1 calc R
C47 C 0.5976(14) -0.0569(14) 0.5794(11) 0.131(12) Uani 1 1 d .
H47 H 0.5765 -0.0921 0.5922 0.157 Uiso 1 1 calc R
C48 C 0.6858(11) 0.0973(11) 0.5184(10) 0.100(7) Uani 1 1 d .
C51 C 0.6530(11) 0.1800(11) 0.4443(10) 0.098(7) Uani 1 1 d .
C52 C 0.6040(11) 0.1761(10) 0.4212(9) 0.098(7) Uani 1 1 d .
C53 C 0.5757(10) 0.1952(9) 0.4434(8) 0.091(7) Uani 1 1 d .
H53 H 0.5857 0.2102 0.4743 0.109 Uiso 1 1 calc R
C54 C 0.5313(10) 0.1929(9) 0.4205(8) 0.090(6) Uani 1 1 d .
C55 C 0.5170(14) 0.1720(10) 0.3762(10) 0.100(9) Uani 1 1 d .
H55 H 0.4861 0.1698 0.3615 0.120 Uiso 1 1 calc R
C56 C 0.5474(15) 0.1540(12) 0.3523(12) 0.120(12) Uani 1 1 d .
H56 H 0.5382 0.1405 0.3208 0.144 Uiso 1 1 calc R
C57 C 0.5883(12) 0.1557(11) 0.3735(9) 0.114(9) Uani 1 1 d .
H57 H 0.6087 0.1430 0.3571 0.136 Uiso 1 1 calc R
C58 C 0.7838(9) 0.2823(10) 0.4444(9) 0.093(6) Uani 1 1 d .
C69 C 0.729(2) 0.087(3) 0.3644(16) 0.24(2) Uani 1 1 d .
C101 C 0.9666(16) 0.3791(11) 0.6340(10) 0.130(12) Uani 1 1 d .
C102 C 0.7554(14) 0.1500(14) 0.6621(12) 0.139(11) Uani 1 1 d .
C103 C 0.4746(15) 0.9738(12) 0.6063(15) 0.184(15) Uani 1 1 d .
C104 C 0.6667 0.3333 0.485(3) 0.127(19) Uani 1 3 d S
C105 C 0.0787(18) 0.201(3) 0.535(3) 0.18(3) Uani 0.50 1 d P
C106 C 0.878(4) 0.364(3) 0.559(3) 0.50(9) Uani 1 1 d .
C107 C 0.880(2) 0.226(3) 0.350(2) 0.15(3) Uani 0.50 1 d P
C601 C 0.8354(6) 0.2068(6) 0.3235(5) 0.022(3) Uiso 0.50 1 d P
C602 C 1.152(3) 0.319(3) 0.7500 0.13(2) Uiso 0.50 2 d SP
C603 C 0.744(2) 0.179(2) 0.708(2) 0.122(17) Uiso 0.50 1 d P
C604 C 0.081(3) 0.139(3) 0.462(3) 0.16(3) Uiso 0.50 1 d P
C605 C 0.899(3) 0.449(3) 0.535(2) 0.16(2) Uiso 0.50 1 d P
C606 C 0.681(3) 0.282(2) 0.291(2) 0.133(19) Uiso 0.50 1 d P
C607 C 1.101(4) 0.268(4) 0.7500 0.14(2) Uiso 0.50 2 d SP
C608 C 0.952(4) 0.443(4) 0.577(3) 0.19(3) Uiso 0.50 1 d P
C609 C 0.775(4) 0.216(4) 0.658(3) 0.19(3) Uiso 0.50 1 d P
C610 C 0.588(4) 0.122(4) 0.700(4) 0.11(3) Uiso 0.25 1 d P
C611 C 0.036(5) 0.152(5) 0.669(4) 0.26(5) Uiso 0.50 1 d P
C612 C 0.726(5) 0.166(5) 0.656(4) 0.26(5) Uiso 0.50 1 d P
C613 C 0.697(4) 0.269(4) 0.326(4) 0.23(4) Uiso 0.50 1 d P
C614 C 0.792(4) 0.054(4) 0.596(3) 0.20(3) Uiso 0.50 1 d P
C615 C 0.808(4) 0.067(4) 0.548(4) 0.22(4) Uiso 0.50 1 d P
C616 C 0.952(4) 0.412(4) 0.595(3) 0.17(3) Uiso 0.50 1 d P
C617 C 0.735(4) 0.280(4) 0.606(4) 0.21(4) Uiso 0.50 1 d P
C618 C 0.973(4) 0.102(4) 0.368(3) 0.23(4) Uiso 0.50 1 d P
C619 C 0.9096(6) 0.1150(6) 0.4051(5) 0.029(3) Uiso 0.50 1 d P
C620 C 0.573(5) -0.182(5) 0.721(4) 0.26(6) Uiso 0.50 1 d P
C621 C 0.8738(6) 0.1729(6) 0.3646(5) 0.026(3) Uiso 0.50 1 d P
C622 C 0.860(4) 0.346(4) 0.579(4) 0.17(4) Uiso 0.50 1 d P
C623 C 0.647(6) 0.350(6) 0.518(5) 0.23(5) Uiso 0.50 1 d P
C624 C 0.670(9) 0.294(8) 0.473(7) 0.41(10) Uiso 0.50 1 d P
C625 C 1.002(2) 0.393(2) 0.622(2) 0.090(17) Uiso 0.50 1 d P
C626 C 0.458(5) -0.248(5) 0.730(4) 0.22(5) Uiso 0.50 1 d P
C627 C 0.838(4) 0.310(4) 0.714(3) 0.25(4) Uiso 0.50 1 d P
C628 C 0.517(5) -0.203(5) 0.7500 0.13(3) Uiso 0.50 2 d SP
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
O12 Cu1 O12 168.9(10) 10_557 .
O12 Cu1 O21 87.4(4) 10_557 .
O12 Cu1 O21 87.4(4) . .
O12 Cu1 O31 91.6(4) 10_557 .
O12 Cu1 O31 91.6(4) . .
O21 Cu1 O31 169.0(8) . .
O12 Cu1 O15 95.1(5) 10_557 .
O12 Cu1 O15 95.1(5) . .
O21 Cu1 O15 94.2(9) . .
O31 Cu1 O15 96.8(9) . .
O12 Cu1 Cu2 84.8(5) 10_557 .
O12 Cu1 Cu2 84.8(5) . .
O21 Cu1 Cu2 82.8(6) . .
O31 Cu1 Cu2 86.2(6) . .
O15 Cu1 Cu2 177.0(6) . .
O32 Cu2 O11 91.5(4) . 10_557
O32 Cu2 O11 91.5(4) . .
O11 Cu2 O11 166.9(11) 10_557 .
O32 Cu2 O22 170.0(9) . .
O11 Cu2 O22 87.4(4) 10_557 .
O11 Cu2 O22 87.4(4) . .
O32 Cu2 O25 96.6(8) . .
O11 Cu2 O25 96.1(6) 10_557 .
O11 Cu2 O25 96.1(6) . .
O22 Cu2 O25 93.5(8) . .
O32 Cu2 Cu1 83.3(6) . .
O11 Cu2 Cu1 83.9(6) 10_557 .
O11 Cu2 Cu1 83.9(6) . .
O22 Cu2 Cu1 86.7(6) . .
O25 Cu2 Cu1 179.9(6) . .
O41 Cu3 O41 170.1(9) . 10_557
O41 Cu3 O23 87.6(4) . .
O41 Cu3 O23 87.6(4) 10_557 .
O41 Cu3 O33 91.4(5) . .
O41 Cu3 O33 91.4(5) 10_557 .
O23 Cu3 O33 166.5(9) . .
O41 Cu3 O35 94.5(5) . .
O41 Cu3 O35 94.5(5) 10_557 .
O23 Cu3 O35 95.8(10) . .
O33 Cu3 O35 97.8(9) . .
O41 Cu3 Cu4 85.4(5) . .
O41 Cu3 Cu4 85.4(5) 10_557 .
O23 Cu3 Cu4 81.8(6) . .
O33 Cu3 Cu4 84.7(6) . .
O35 Cu3 Cu4 177.6(7) . .
O34 Cu4 O24 171.0(9) . .
O34 Cu4 O42 91.6(5) . 10_557
O24 Cu4 O42 87.4(5) . 10_557
O34 Cu4 O42 91.6(5) . .
O24 Cu4 O42 87.4(5) . .
O42 Cu4 O42 166.6(11) 10_557 .
O34 Cu4 O45 95.9(8) . .
O24 Cu4 O45 93.1(9) . .
O42 Cu4 O45 96.3(5) 10_557 .
O42 Cu4 O45 96.3(5) . .
O34 Cu4 Cu3 84.3(6) . .
O24 Cu4 Cu3 86.6(6) . .
O42 Cu4 Cu3 83.7(5) 10_557 .
O42 Cu4 Cu3 83.7(5) . .
O45 Cu4 Cu3 179.7(6) . .
O53 Cu5 O43 170.2(6) . .
O53 Cu5 O51 87.3(6) . .
O43 Cu5 O51 89.8(6) . .
O53 Cu5 O13 91.0(6) . .
O43 Cu5 O13 90.1(6) . .
O51 Cu5 O13 169.1(7) . .
O53 Cu5 O55 95.9(7) . .
O43 Cu5 O55 93.7(7) . .
O51 Cu5 O55 95.0(7) . .
O13 Cu5 O55 95.9(7) . .
O53 Cu5 Cu6 85.3(4) . .
O43 Cu5 Cu6 85.1(4) . .
O51 Cu5 Cu6 84.4(5) . .
O13 Cu5 Cu6 84.7(5) . .
O55 Cu5 Cu6 178.7(7) . .
O52 Cu6 O54 88.3(7) . .
O52 Cu6 O14 169.9(8) . .
O54 Cu6 O14 89.6(6) . .
O52 Cu6 O44 89.9(7) . .
O54 Cu6 O44 168.4(7) . .
O14 Cu6 O44 90.2(7) . .
O52 Cu6 O65 96.1(8) . .
O54 Cu6 O65 95.2(8) . .
O14 Cu6 O65 93.9(7) . .
O44 Cu6 O65 96.3(8) . .
O52 Cu6 Cu5 84.6(6) . .
O54 Cu6 Cu5 84.4(5) . .
O14 Cu6 Cu5 85.4(5) . .
O44 Cu6 Cu5 84.1(5) . .
O65 Cu6 Cu5 179.2(6) . .
C11 O11 Cu2 122.2(17) . .
C11 O12 Cu1 122.8(16) . .
C18 O13 Cu5 122.0(15) . .
C18 O14 Cu6 120.6(16) . .
C627 O15 C627 87(8) . 10_557
C627 O15 Cu1 114(4) . .
C627 O15 Cu1 114(4) 10_557 .
C1 O21 Cu1 125.5(19) . .
C1 O22 Cu2 120.0(19) . .
C8 O23 Cu3 124(2) . .
C8 O24 Cu4 119(2) . .
C607 O25 Cu2 119(4) . .
C31 O31 Cu1 119.0(17) . .
C31 O32 Cu2 124.7(19) . .
C38 O33 Cu3 120.6(17) . .
C38 O34 Cu4 123.3(19) . .
C41 O41 Cu3 121.1(15) . .
C41 O42 Cu4 123.1(15) . .
C48 O43 Cu5 123.2(16) . .
C48 O44 Cu6 122.6(16) . .
C620 O45 C620 81(10) 10_557 .
C620 O45 C628 79(7) 10_557 .
C620 O45 C628 79(7) . .
C620 O45 Cu4 130(6) 10_557 .
C620 O45 Cu4 130(6) . .
C628 O45 Cu4 137(5) . .
C51 O51 Cu5 122.5(17) . .
C51 O52 Cu6 122.1(16) . .
C58 O53 Cu5 121.3(15) . .
C58 O54 Cu6 122.1(15) . .
C617 O55 Cu5 133(6) . .
C69 O65 Cu6 122(3) . .
O21 C1 O22 125(3) . .
O21 C1 C2 118(3) . .
O22 C1 C2 117(3) . .
C7 C2 C3 118(3) . .
C7 C2 C1 124(3) . .
C3 C2 C1 118(3) . .
C2 C3 C4 122(3) . .
C5 C4 C3 116(3) . .
C5 C4 C8 125(3) . .
C3 C4 C8 119(3) . .
C6 C5 C4 122(4) . .
C5 C6 C7 119(4) . .
C2 C7 C6 122(4) . .
O23 C8 O24 128(3) . .
O23 C8 C4 117(3) . .
O24 C8 C4 115(3) . .
O12 C11 O11 126(3) . .
O12 C11 C12 120(3) . .
O11 C11 C12 115(2) . .
C17 C12 C13 120(3) . .
C17 C12 C11 125(3) . .
C13 C12 C11 115(3) . .
C12 C13 C14 119(2) . .
C15 C14 C13 117(3) . .
C15 C14 C18 125(3) . .
C13 C14 C18 118(3) . .
C16 C15 C14 124(4) . .
C15 C16 C17 119(5) . .
C12 C17 C16 121(4) . .
O13 C18 O14 127(2) . .
O13 C18 C14 118(2) . .
O14 C18 C14 114(2) . .
O32 C31 O31 127(2) . .
O32 C31 C32 118(3) . .
O31 C31 C32 115(3) . .
C37 C32 C33 118(3) . 2_655
C37 C32 C31 120(3) . .
C33 C32 C31 122(3) 2_655 .
C34 C33 C32 119(3) . 3_665
C33 C34 C35 120(3) . .
C33 C34 C38 121(3) . .
C35 C34 C38 119(3) . .
C36 C35 C34 121(3) 3_665 .
C37 C36 C35 121(3) . 2_655
C36 C37 C32 121(3) . .
O34 C38 O33 127(3) . .
O34 C38 C34 117(3) . .
O33 C38 C34 116(3) . .
O42 C41 O41 125(2) . .
O42 C41 C42 121(2) . .
O41 C41 C42 114(2) . .
C43 C42 C47 119(3) . .
C43 C42 C41 121(2) . .
C47 C42 C41 120(3) . .
C42 C43 C44 121(2) . .
C45 C44 C43 122(3) . .
C45 C44 C48 117(3) . .
C43 C44 C48 120(2) . .
C44 C45 C46 116(3) . .
C47 C46 C45 123(4) . .
C46 C47 C42 119(4) . .
O44 C48 O43 125(2) . .
O44 C48 C44 119(2) . .
O43 C48 C44 117(2) . .
O51 C51 O52 126(2) . .
O51 C51 C52 117(3) . .
O52 C51 C52 117(2) . .
C53 C52 C57 118(2) . .
C53 C52 C51 120(2) . .
C57 C52 C51 122(3) . .
C52 C53 C54 119(2) . .
C55 C54 C53 121(3) . .
C55 C54 C58 118(3) . 3_665
C53 C54 C58 121(2) . 3_665
C56 C55 C54 120(3) . .
C57 C56 C55 119(3) . .
C56 C57 C52 123(3) . .
O54 C58 O53 126(2) . .
O54 C58 C54 119(2) . 2_655
O53 C58 C54 115(2) . 2_655
C625 C101 C616 92(5) . .
C612 C102 C609 56(6) . .
C612 C102 C603 63(6) . .
C609 C102 C603 62(4) . .
C624 C104 C624 113(9) . 2_655
C624 C104 C624 113(9) . 3_665
C624 C104 C624 113(9) 2_655 3_665
C624 C104 C623 99(10) . 3_665
C624 C104 C623 67(10) 2_655 3_665
C624 C104 C623 142(10) 3_665 3_665
C624 C104 C623 67(10) . 2_655
C624 C104 C623 142(10) 2_655 2_655
C624 C104 C623 99(10) 3_665 2_655
C623 C104 C623 75(8) 3_665 2_655
C624 C104 C623 142(10) . .
C624 C104 C623 99(10) 2_655 .
C624 C104 C623 67(10) 3_665 .
C623 C104 C623 75(8) 3_665 .
C623 C104 C623 75(8) 2_655 .
C601 C107 C621 98(5) . .
C107 C601 C620 128(5) . 8_666
C612 C603 C609 51(5) . .
C612 C603 C102 42(5) . .
C609 C603 C102 60(4) . .
C613 C606 C626 78(7) . 8_666
O25 C607 C602 172(8) . .
C616 C608 C605 134(10) . .
C612 C609 C603 58(6) . .
C612 C609 C102 43(6) . .
C603 C609 C102 58(4) . .
C102 C612 C609 81(9) . .
C102 C612 C603 75(7) . .
C609 C612 C603 71(7) . .
C606 C613 C626 68(7) . 8_666
C608 C616 C101 161(10) . .
C608 C616 C625 140(10) . .
C101 C616 C625 30(2) . .
O45 C620 C620 49(5) . 10_557
O45 C620 C628 51(6) . .
C620 C620 C628 59(5) 10_557 .
O45 C620 C601 137(9) . 9_546
C620 C620 C601 131(4) 10_557 9_546
C628 C620 C601 169(8) . 9_546
C104 C623 C624 54(9) . 3_665
C104 C623 C623 52(4) . 3_665
C624 C623 C623 106(10) 3_665 3_665
C104 C623 C623 52(4) . 2_655
C624 C623 C623 80(10) 3_665 2_655
C623 C623 C623 60.00(4) 3_665 2_655
C104 C623 C624 39(7) . 2_655
C624 C623 C624 74(10) 3_665 2_655
C623 C623 C624 46(7) 3_665 2_655
C623 C623 C624 85(8) 2_655 2_655
C104 C624 C623 59(10) . 2_655
C104 C624 C623 42(8) . 3_665
C623 C624 C623 54(10) 2_655 3_665
C104 C624 C624 33(4) . 2_655
C623 C624 C624 86(9) 2_655 2_655
C623 C624 C624 41(7) 3_665 2_655
C104 C624 C624 33(4) . 3_665
C623 C624 C624 65(10) 2_655 3_665
C623 C624 C624 74(7) 3_665 3_665
C624 C624 C624 60.000(19) 2_655 3_665
C101 C625 C616 59(5) . .
C626 C626 C628 70(4) 10_557 .
C626 C626 C606 108(3) 10_557 9_546
C628 C626 C606 160(8) . 9_546
C626 C626 C613 139(4) 10_557 9_546
C628 C626 C613 138(7) . 9_546
C606 C626 C613 34(3) 9_546 9_546
O15 C627 C627 46(4) . 10_557
O45 C628 C620 50(6) . 10_557
O45 C628 C620 50(6) . .
C620 C628 C620 61(9) 10_557 .
O45 C628 C626 155(6) . .
C620 C628 C626 155(10) 10_557 .
C620 C628 C626 123(6) . .
O45 C628 C626 155(6) . 10_557
C620 C628 C626 123(6) 10_557 10_557
C620 C628 C626 155(10) . 10_557
C626 C628 C626 40(8) . 10_557
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.939(16) 10_557
Cu1 O12 1.939(16) .
Cu1 O21 1.95(2) .
Cu1 O31 1.955(19) .
Cu1 O15 2.17(3) .
Cu1 Cu2 2.608(5) .
Cu2 O32 1.92(2) .
Cu2 O11 1.960(17) 10_557
Cu2 O11 1.960(17) .
Cu2 O22 1.96(2) .
Cu2 O25 2.18(2) .
Cu3 O41 1.960(14) .
Cu3 O41 1.960(14) 10_557
Cu3 O23 1.97(2) .
Cu3 O33 1.991(19) .
Cu3 O35 2.20(3) .
Cu3 Cu4 2.613(5) .
Cu4 O34 1.940(17) .
Cu4 O24 1.96(2) .
Cu4 O42 1.974(16) 10_557
Cu4 O42 1.974(16) .
Cu4 O45 2.19(3) .
Cu5 O53 1.929(16) .
Cu5 O43 1.951(16) .
Cu5 O51 1.964(14) .
Cu5 O13 1.958(16) .
Cu5 O55 2.19(2) .
Cu5 Cu6 2.608(4) .
Cu6 O52 1.959(19) .
Cu6 O54 1.947(18) .
Cu6 O14 1.965(16) .
Cu6 O44 1.99(2) .
Cu6 O65 2.16(2) .
O11 C11 1.27(3) .
O12 C11 1.24(3) .
O13 C18 1.26(3) .
O14 C18 1.27(3) .
O15 C627 1.48(10) .
O15 C627 1.48(10) 10_557
O21 C1 1.26(3) .
O22 C1 1.28(4) .
O23 C8 1.23(3) .
O24 C8 1.24(4) .
O25 C607 1.26(9) .
O31 C31 1.27(3) .
O32 C31 1.25(3) .
O33 C38 1.24(3) .
O34 C38 1.26(3) .
O41 C41 1.28(3) .
O42 C41 1.24(3) .
O43 C48 1.27(3) .
O44 C48 1.26(3) .
O45 C620 1.26(13) 10_557
O45 C620 1.26(13) .
O45 C628 1.27(11) .
O51 C51 1.24(3) .
O52 C51 1.26(3) .
O53 C58 1.29(2) .
O54 C58 1.25(3) .
O55 C617 1.14(10) .
O65 C69 1.39(6) .
C1 C2 1.48(4) .
C2 C7 1.38(5) .
C2 C3 1.39(4) .
C3 C4 1.42(4) .
C4 C5 1.42(5) .
C4 C8 1.51(5) .
C5 C6 1.36(5) .
C6 C7 1.40(5) .
C11 C12 1.51(4) .
C12 C17 1.36(5) .
C12 C13 1.41(3) .
C13 C14 1.45(3) .
C14 C15 1.37(5) .
C14 C18 1.47(3) .
C15 C16 1.36(6) .
C16 C17 1.38(5) .
C31 C32 1.51(4) .
C32 C37 1.39(4) .
C32 C33 1.41(4) 2_655
C33 C34 1.39(3) .
C33 C32 1.41(4) 3_665
C34 C35 1.38(4) .
C34 C38 1.52(4) .
C35 C36 1.36(4) 3_665
C36 C37 1.35(4) .
C36 C35 1.36(4) 2_655
C41 C42 1.51(4) .
C42 C43 1.36(3) .
C42 C47 1.39(3) .
C43 C44 1.37(3) .
C44 C45 1.35(3) .
C44 C48 1.49(3) .
C45 C46 1.38(5) .
C46 C47 1.35(4) .
C51 C52 1.50(3) .
C52 C53 1.34(3) .
C52 C57 1.44(3) .
C53 C54 1.40(3) .
C54 C55 1.35(3) .
C54 C58 1.55(3) 3_665
C55 C56 1.39(4) .
C56 C57 1.29(4) .
C58 C54 1.55(3) 2_655
C101 C625 0.94(5) .
C101 C616 1.63(10) .
C102 C612 1.15(11) .
C102 C609 1.68(10) .
C102 C603 1.66(7) .
C104 C624 1.23(17) .
C104 C624 1.23(18) 2_655
C104 C624 1.23(18) 3_665
C104 C623 1.30(12) 3_665
C104 C623 1.30(12) 2_655
C104 C623 1.30(12) .
C105 C619 1.96(7) 8_566
C106 C622 0.75(11) .
C107 C601 1.34(5) .
C107 C621 1.49(7) .
C601 C620 1.89(13) 8_666
C602 C607 1.46(11) .
C603 C612 1.53(12) .
C603 C609 1.71(10) .
C605 C608 2.01(11) .
C606 C613 1.20(11) .
C606 C626 1.97(12) 8_666
C608 C616 1.02(10) .
C609 C612 1.41(13) .
C613 C626 2.08(14) 8_666
C614 C615 1.43(11) .
C616 C625 1.90(11) .
C619 C105 1.96(7) 9_656
C620 C620 1.6(2) 10_557
C620 C628 1.61(14) .
C620 C601 1.89(13) 9_546
C623 C624 1.40(19) 3_665
C623 C623 1.6(2) 3_665
C623 C623 1.6(2) 2_655
C623 C624 1.9(2) 2_655
C624 C623 1.40(19) 2_655
C624 C623 1.9(2) 3_665
C624 C624 2.1(3) 2_655
C624 C624 2.1(3) 3_665
C626 C626 1.1(2) 10_557
C626 C628 1.63(13) .
C626 C606 1.97(12) 9_546
C626 C613 2.08(14) 9_546
C627 C627 2.0(2) 10_557
C628 C620 1.61(14) 10_557
C628 C626 1.63(13) 10_557
