#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:03:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180166 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/62/7106270.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_7106270
loop_
_publ_author_name
'Weigang Lu'
'Daqiang Yuan'
'Andrey A. Yakovenko'
'Hong-Cai Zhou'
_publ_section_title
;
 Surface functionalization of metal-organic polyhedron for homogeneous
 cyclopropanation catalysis
;
_journal_name_full               Chem.Commun.
_journal_page_first              4968
_journal_paper_doi               10.1039/c1cc00030f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C50 H30 Cu2 O11'
_chemical_formula_weight         933.82
_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                 101.349(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9831(9)
_cell_length_b                   30.543(2)
_cell_length_c                   27.9915(18)
_cell_measurement_reflns_used    4301
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.042
_cell_measurement_theta_min      2.392
_cell_volume                     11721.0(13)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II 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  0.0915
_diffrn_reflns_av_sigmaI/netI    0.1101
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            54362
_diffrn_reflns_theta_full        26.54
_diffrn_reflns_theta_max         26.54
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.8800
_exptl_absorpt_correction_T_min  0.8485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         12065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1151
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1026P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1669
_reflns_number_gt                6088
_reflns_number_total             12065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00030f.txt
_cod_data_source_block           MOP1a
_cod_original_cell_volume        11720.9(13)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7106270
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
Cu1 Cu 0.25831(4) 0.053943(14) 0.651350(17) 0.03727(16) Uani 1 1 d . . .
Cu2 Cu 0.25636(4) 0.123904(14) 0.597828(17) 0.03684(16) Uani 1 1 d . . .
O1 O 0.1960(2) 0.02739(8) 0.58910(9) 0.0454(7) Uani 1 1 d . . .
O2 O 0.2070(2) 0.08636(8) 0.54316(9) 0.0431(7) Uani 1 1 d . . .
O3 O 0.2507(2) 0.00601(9) 0.18837(10) 0.0515(8) Uani 1 1 d . . .
H3A H 0.2932 0.0189 0.2076 0.062 Uiso 1 1 d R . .
O4 O 0.1957(2) 0.34842(8) 0.33954(10) 0.0420(7) Uani 1 1 d . . .
O5 O 0.1781(2) 0.40949(8) 0.29401(9) 0.0427(7) Uani 1 1 d . . .
O6 O 0.3872(2) 0.04277(8) 0.63547(10) 0.0438(7) Uani 1 1 d . . .
O7 O 0.3889(2) 0.10573(8) 0.59420(9) 0.0388(7) Uani 1 1 d . . .
O8 O 1.0597(3) 0.19449(14) 0.41400(19) 0.1165(16) Uani 1 1 d . . .
H8A H 1.1130 0.1875 0.4083 0.140 Uiso 1 1 d R . .
O9 O 0.3766(2) 0.36798(9) 0.39151(10) 0.0464(7) Uani 1 1 d . . .
O10 O 0.3676(2) 0.42431(8) 0.33851(10) 0.0436(7) Uani 1 1 d . . .
O11 O 0.2610(2) 0.18227(9) 0.55501(11) 0.0635(9) Uani 1 1 d . . .
H11A H 0.3136 0.1958 0.5538 0.076 Uiso 1 1 d R . .
H11B H 0.2256 0.2045 0.5571 0.076 Uiso 1 1 d R . .
C1 C 0.1865(3) 0.04655(13) 0.54857(15) 0.0407(10) Uani 1 1 d . . .
C2 C 0.1329(3) 0.04275(13) 0.45907(14) 0.0410(10) Uani 1 1 d . . .
H2 H 0.1555 0.0720 0.4577 0.049 Uiso 1 1 calc R . .
C3 C 0.1429(3) 0.02211(12) 0.50350(15) 0.0422(10) Uani 1 1 d . . .
C4 C 0.1080(3) -0.02042(13) 0.50538(16) 0.0488(11) Uani 1 1 d . . .
H4 H 0.1159 -0.0352 0.5357 0.059 Uiso 1 1 calc R . .
C5 C 0.0621(3) -0.04103(14) 0.46348(16) 0.0489(12) Uani 1 1 d . . .
H5 H 0.0368 -0.0697 0.4652 0.059 Uiso 1 1 calc R . .
C6 C 0.0524(3) -0.02045(13) 0.41888(16) 0.0480(11) Uani 1 1 d . . .
H6 H 0.0199 -0.0350 0.3902 0.058 Uiso 1 1 calc R . .
C7 C 0.0899(3) 0.02133(14) 0.41561(15) 0.0442(11) Uani 1 1 d . . .
C8 C 0.0898(3) 0.04128(13) 0.37032(16) 0.0472(11) Uani 1 1 d . . .
C9 C 0.1007(4) 0.05739(13) 0.33343(16) 0.0517(12) Uani 1 1 d . . .
C10 C 0.1177(3) 0.07550(13) 0.28854(15) 0.0480(11) Uani 1 1 d . . .
C11 C 0.1355(4) 0.04900(13) 0.25195(16) 0.0544(13) Uani 1 1 d . . .
H11 H 0.1361 0.0182 0.2564 0.065 Uiso 1 1 calc R . .
C12 C 0.1528(4) 0.06587(14) 0.20870(16) 0.0540(13) Uani 1 1 d . . .
C13 C 0.1498(3) 0.11071(13) 0.20174(16) 0.0513(12) Uani 1 1 d . . .
H13 H 0.1619 0.1226 0.1722 0.062 Uiso 1 1 calc R . .
C14 C 0.1291(3) 0.13848(13) 0.23789(15) 0.0480(11) Uani 1 1 d . . .
C15 C 0.1154(3) 0.12124(13) 0.28178(16) 0.0492(12) Uani 1 1 d . . .
H15 H 0.1045 0.1401 0.3072 0.059 Uiso 1 1 calc R . .
C16 C 0.1747(4) 0.03524(14) 0.17005(15) 0.0678(16) Uani 1 1 d . . .
H16A H 0.1152 0.0183 0.1563 0.081 Uiso 1 1 calc R . .
H16B H 0.1928 0.0526 0.1433 0.081 Uiso 1 1 calc R . .
C17 C 0.1233(4) 0.18478(13) 0.22977(16) 0.0539(13) Uani 1 1 d . . .
C18 C 0.1142(4) 0.22333(14) 0.22485(15) 0.0526(12) Uani 1 1 d . . .
C19 C 0.1379(3) 0.29660(12) 0.25921(15) 0.0443(11) Uani 1 1 d . . .
H19 H 0.1658 0.2836 0.2896 0.053 Uiso 1 1 calc R . .
C20 C 0.1032(3) 0.27029(13) 0.21982(16) 0.0472(11) Uani 1 1 d . . .
C21 C 0.0585(3) 0.28982(13) 0.17570(16) 0.0472(11) Uani 1 1 d . . .
H21 H 0.0326 0.2721 0.1483 0.057 Uiso 1 1 calc R . .
C22 C 0.0520(3) 0.33459(13) 0.17202(15) 0.0435(10) Uani 1 1 d . . .
H22 H 0.0210 0.3477 0.1422 0.052 Uiso 1 1 calc R . .
C23 C 0.0903(3) 0.36078(13) 0.21135(15) 0.0392(10) Uani 1 1 d . . .
H23 H 0.0875 0.3917 0.2082 0.047 Uiso 1 1 calc R . .
C24 C 0.1329(3) 0.34192(11) 0.25546(14) 0.0333(9) Uani 1 1 d . . .
C25 C 0.1711(3) 0.36888(13) 0.29960(15) 0.0364(9) Uani 1 1 d . . .
C26 C 0.4277(3) 0.07111(13) 0.61357(14) 0.0386(10) Uani 1 1 d . . .
C27 C 0.5745(3) 0.08967(13) 0.57974(15) 0.0426(10) Uani 1 1 d . . .
H27 H 0.5367 0.1115 0.5605 0.051 Uiso 1 1 calc R . .
C28 C 0.5311(3) 0.06307(13) 0.60992(15) 0.0430(11) Uani 1 1 d . . .
C29 C 0.5870(4) 0.03132(14) 0.63779(18) 0.0590(13) Uani 1 1 d . . .
H29 H 0.5573 0.0125 0.6577 0.071 Uiso 1 1 calc R . .
C30 C 0.6829(4) 0.02652(17) 0.63719(19) 0.0701(15) Uani 1 1 d . . .
H30 H 0.7208 0.0052 0.6572 0.084 Uiso 1 1 calc R . .
C31 C 0.7256(4) 0.05314(16) 0.6069(2) 0.0695(15) Uani 1 1 d . . .
H31 H 0.7929 0.0499 0.6063 0.083 Uiso 1 1 calc R . .
C32 C 0.6700(4) 0.08480(14) 0.57736(17) 0.0533(12) Uani 1 1 d . . .
C33 C 0.7150(3) 0.11203(15) 0.54524(19) 0.0557(13) Uani 1 1 d . . .
C34 C 0.7490(4) 0.13393(15) 0.51746(19) 0.0613(14) Uani 1 1 d . . .
C35 C 0.7888(4) 0.15881(16) 0.4814(2) 0.0662(15) Uani 1 1 d . . .
C36 C 0.8757(4) 0.14695(16) 0.4692(2) 0.0721(16) Uani 1 1 d . . .
H36 H 0.9103 0.1224 0.4848 0.086 Uiso 1 1 calc R . .
C37 C 0.9137(4) 0.16987(17) 0.4349(2) 0.0818(18) Uani 1 1 d . . .
C38 C 0.8595(4) 0.20401(16) 0.4112(2) 0.0782(17) Uani 1 1 d . . .
H38 H 0.8823 0.2189 0.3857 0.094 Uiso 1 1 calc R . .
C39 C 0.7733(4) 0.21699(15) 0.4235(2) 0.0634(14) Uani 1 1 d . . .
C40 C 0.7355(4) 0.19421(15) 0.45830(19) 0.0602(13) Uani 1 1 d . . .
H40 H 0.6750 0.2024 0.4663 0.072 Uiso 1 1 calc R . .
C41 C 1.0096(5) 0.15774(19) 0.4232(3) 0.119(3) Uani 1 1 d . . .
H41A H 1.0487 0.1415 0.4509 0.142 Uiso 1 1 calc R . .
H41B H 0.9991 0.1383 0.3943 0.142 Uiso 1 1 calc R . .
C42 C 0.7229(4) 0.25447(17) 0.4000(2) 0.0701(16) Uani 1 1 d . . .
C43 C 0.6828(4) 0.28591(17) 0.38019(19) 0.0624(14) Uani 1 1 d . . .
C44 C 0.5497(3) 0.33975(14) 0.37040(16) 0.0528(12) Uani 1 1 d . . .
H44 H 0.5234 0.3250 0.3948 0.063 Uiso 1 1 calc R . .
C45 C 0.6354(3) 0.32425(14) 0.35785(17) 0.0505(12) Uani 1 1 d . . .
C46 C 0.6746(4) 0.34666(15) 0.32267(17) 0.0582(13) Uani 1 1 d . . .
H46 H 0.7325 0.3364 0.3135 0.070 Uiso 1 1 calc R . .
C47 C 0.6291(4) 0.38368(16) 0.30140(18) 0.0606(13) Uani 1 1 d . . .
H47 H 0.6571 0.3993 0.2782 0.073 Uiso 1 1 calc R . .
C48 C 0.5432(3) 0.39856(14) 0.31319(15) 0.0479(11) Uani 1 1 d . . .
H48 H 0.5119 0.4239 0.2978 0.057 Uiso 1 1 calc R . .
C49 C 0.5030(3) 0.37597(13) 0.34794(15) 0.0415(10) Uani 1 1 d . . .
C50 C 0.4087(3) 0.39024(13) 0.36014(15) 0.0413(10) 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
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
O10 Cu1 O5 88.65(12) 7_556 7_556 ?
O10 Cu1 O1 90.81(12) 7_556 . ?
O5 Cu1 O1 169.02(11) 7_556 . ?
O10 Cu1 O6 169.28(11) 7_556 . ?
O5 Cu1 O6 88.86(12) 7_556 . ?
O1 Cu1 O6 89.66(12) . . ?
O10 Cu1 O3 95.14(11) 7_556 6_556 ?
O5 Cu1 O3 99.77(11) 7_556 6_556 ?
O1 Cu1 O3 91.20(11) . 6_556 ?
O6 Cu1 O3 95.56(11) . 6_556 ?
O10 Cu1 Cu2 84.09(8) 7_556 . ?
O5 Cu1 Cu2 86.17(7) 7_556 . ?
O1 Cu1 Cu2 82.87(8) . . ?
O6 Cu1 Cu2 85.35(8) . . ?
O3 Cu1 Cu2 174.00(8) 6_556 . ?
O2 Cu2 O4 168.81(11) . 7_556 ?
O2 Cu2 O7 89.15(12) . . ?
O4 Cu2 O7 90.47(12) 7_556 . ?
O2 Cu2 O9 89.63(12) . 7_556 ?
O4 Cu2 O9 88.66(12) 7_556 7_556 ?
O7 Cu2 O9 169.28(11) . 7_556 ?
O2 Cu2 O11 95.50(11) . . ?
O4 Cu2 O11 95.68(11) 7_556 . ?
O7 Cu2 O11 94.21(12) . . ?
O9 Cu2 O11 96.51(12) 7_556 . ?
O2 Cu2 Cu1 86.00(8) . . ?
O4 Cu2 Cu1 82.84(8) 7_556 . ?
O7 Cu2 Cu1 83.94(7) . . ?
O9 Cu2 Cu1 85.35(8) 7_556 . ?
O11 Cu2 Cu1 177.61(9) . . ?
C1 O1 Cu1 123.9(3) . . ?
C1 O2 Cu2 122.1(3) . . ?
C16 O3 Cu1 118.6(3) . 6 ?
C16 O3 H3A 109.4 . . ?
Cu1 O3 H3A 129.6 6 . ?
C25 O4 Cu2 124.5(2) . 7_556 ?
C25 O5 Cu1 120.0(3) . 7_556 ?
C26 O6 Cu1 120.7(3) . . ?
C26 O7 Cu2 123.2(3) . . ?
C41 O8 H8A 109.9 . . ?
C50 O9 Cu2 121.2(3) . 7_556 ?
C50 O10 Cu1 122.7(3) . 7_556 ?
Cu2 O11 H11A 123.0 . . ?
Cu2 O11 H11B 122.8 . . ?
H11A O11 H11B 97.8 . . ?
O1 C1 O2 124.6(4) . . ?
O1 C1 C3 118.9(3) . . ?
O2 C1 C3 116.4(3) . . ?
C3 C2 C7 121.2(4) . . ?
C3 C2 H2 119.4 . . ?
C7 C2 H2 119.4 . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 C1 119.2(3) . . ?
C4 C3 C1 121.6(4) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.5(4) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 C2 118.2(4) . . ?
C8 C7 C2 120.1(4) . . ?
C9 C8 C7 172.6(5) . . ?
C8 C9 C10 177.3(5) . . ?
C11 C10 C15 119.3(4) . . ?
C11 C10 C9 120.9(4) . . ?
C15 C10 C9 119.8(4) . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 C16 119.6(4) . . ?
C13 C12 C16 121.2(4) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 C17 120.2(4) . . ?
C13 C14 C17 119.9(4) . . ?
C14 C15 C10 119.5(4) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
O3 C16 C12 112.2(4) . . ?
O3 C16 H16A 109.2 . . ?
C12 C16 H16A 109.2 . . ?
O3 C16 H16B 109.2 . . ?
C12 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C14 175.8(5) . . ?
C17 C18 C20 179.0(4) . . ?
C20 C19 C24 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C24 C19 H19 119.4 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 C18 119.2(4) . . ?
C21 C20 C18 121.8(4) . . ?
C22 C21 C20 120.1(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.0(4) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 119.2(4) . . ?
C23 C24 C25 121.9(3) . . ?
C19 C24 C25 118.8(4) . . ?
O5 C25 O4 125.6(4) . . ?
O5 C25 C24 117.7(3) . . ?
O4 C25 C24 116.7(3) . . ?
O6 C26 O7 126.1(4) . . ?
O6 C26 C28 117.2(4) . . ?
O7 C26 C28 116.8(4) . . ?
C32 C27 C28 121.0(4) . . ?
C32 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.0(4) . . ?
C29 C28 C26 121.6(4) . . ?
C27 C28 C26 119.3(4) . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.3(5) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 120.5(5) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 118.8(4) . . ?
C27 C32 C33 121.1(4) . . ?
C31 C32 C33 120.1(5) . . ?
C34 C33 C32 177.4(6) . . ?
C33 C34 C35 176.8(6) . . ?
C36 C35 C40 120.5(4) . . ?
C36 C35 C34 120.7(5) . . ?
C40 C35 C34 118.8(4) . . ?
C37 C36 C35 121.4(5) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 C38 118.0(5) . . ?
C36 C37 C41 121.0(5) . . ?
C38 C37 C41 121.0(5) . . ?
C39 C38 C37 121.5(5) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 C42 119.4(4) . . ?
C40 C39 C42 120.2(4) . . ?
C39 C40 C35 118.1(4) . . ?
C39 C40 H40 120.9 . . ?
C35 C40 H40 120.9 . . ?
O8 C41 C37 110.7(5) . . ?
O8 C41 H41A 109.5 . . ?
C37 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C43 C42 C39 178.6(5) . . ?
C42 C43 C45 178.3(6) . . ?
C49 C44 C45 120.8(4) . . ?
C49 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 119.1(4) . . ?
C46 C45 C43 119.9(4) . . ?
C44 C45 C43 121.0(4) . . ?
C47 C46 C45 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 121.1(4) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C49 119.4(4) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C44 C49 C48 119.8(4) . . ?
C44 C49 C50 119.5(4) . . ?
C48 C49 C50 120.7(4) . . ?
O9 C50 O10 125.4(4) . . ?
O9 C50 C49 117.0(4) . . ?
O10 C50 C49 117.6(4) . . ?
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
Cu1 O10 1.955(3) 7_556 ?
Cu1 O5 1.960(3) 7_556 ?
Cu1 O1 1.964(3) . ?
Cu1 O6 1.969(3) . ?
Cu1 O3 2.117(2) 6_556 ?
Cu1 Cu2 2.6067(6) . ?
Cu2 O2 1.928(3) . ?
Cu2 O4 1.943(3) 7_556 ?
Cu2 O7 1.956(3) . ?
Cu2 O9 1.956(3) 7_556 ?
Cu2 O11 2.156(3) . ?
O1 C1 1.260(4) . ?
O2 C1 1.265(4) . ?
O3 C16 1.406(5) . ?
O3 Cu1 2.117(2) 6 ?
O3 H3A 0.8200 . ?
O4 C25 1.268(4) . ?
O4 Cu2 1.943(3) 7_556 ?
O5 C25 1.256(4) . ?
O5 Cu1 1.960(3) 7_556 ?
O6 C26 1.258(4) . ?
O7 C26 1.262(4) . ?
O8 C41 1.374(6) . ?
O8 H8A 0.8200 . ?
O9 C50 1.261(5) . ?
O9 Cu2 1.956(3) 7_556 ?
O10 C50 1.281(5) . ?
O10 Cu1 1.955(3) 7_556 ?
O11 H11A 0.8499 . ?
O11 H11B 0.8502 . ?
C1 C3 1.489(6) . ?
C2 C3 1.377(5) . ?
C2 C7 1.408(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(5) . ?
C4 C5 1.374(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.389(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(6) . ?
C8 C9 1.181(6) . ?
C9 C10 1.435(6) . ?
C10 C11 1.366(5) . ?
C10 C15 1.409(5) . ?
C11 C12 1.380(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(5) . ?
C12 C16 1.506(5) . ?
C13 C14 1.394(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(6) . ?
C14 C17 1.432(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.189(5) . ?
C18 C20 1.446(6) . ?
C19 C20 1.373(5) . ?
C19 C24 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.403(6) . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.493(5) . ?
C26 C28 1.489(6) . ?
C27 C32 1.358(6) . ?
C27 C28 1.394(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C29 C30 1.353(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.404(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.456(6) . ?
C33 C34 1.193(6) . ?
C34 C35 1.459(6) . ?
C35 C36 1.373(6) . ?
C35 C40 1.397(6) . ?
C36 C37 1.376(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(7) . ?
C37 C41 1.488(7) . ?
C38 C39 1.376(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(6) . ?
C39 C42 1.434(7) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.192(6) . ?
C43 C45 1.427(6) . ?
C44 C49 1.373(6) . ?
C44 C45 1.397(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(6) . ?
C46 C47 1.374(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.397(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.491(6) . ?
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 0.500 0.000 0.004 2140 834 ' '
2 1.000 0.500 -0.082 2140 834 ' '
