#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:39:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180048 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/42/7034276.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_7034276
loop_
_publ_author_name
'Chen, Lianfen'
'Kang, Jian'
'Cui, Hao'
'Wang, Yingxia'
'Liu, Lan'
'Zhang, Li'
'Su, Cheng-Yong'
_publ_section_title
;
 Homochiral coordination cages assembled from dinuclear paddlewheel nodes
 and enantiopure ditopic ligands: syntheses, structures and catalysis.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12180
_journal_page_last               12188
_journal_paper_doi               10.1039/c4dt03782k
_journal_volume                  44
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C72 H66 Cl2 Cu4 N8 O43'
_chemical_formula_weight         2056.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   26.9516(2)
_cell_length_b                   26.9516(2)
_cell_length_c                   13.0398(2)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    150.00(14)
_cell_measurement_theta_max      62.3700
_cell_measurement_theta_min      3.2758
_cell_volume                     8202.96(15)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.00(14)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16318
_diffrn_reflns_theta_full        62.48
_diffrn_reflns_theta_max         62.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    2.024
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         8177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1071P)²+5.8635P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                7755
_reflns_number_total             8177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03782k2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7034276--7034279.cif.'
_cod_database_code               7034276
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65001(4) 0.0000 0.5000 0.0445(3) Uani 1 2 d S . .
Cu2 Cu 0.55480(4) 0.0000 0.5000 0.0316(2) Uani 1 2 d S . .
Cu3 Cu 0.34353(4) 0.0000 0.5000 0.0471(3) Uani 1 2 d S . .
Cu4 Cu 0.24801(5) 0.0000 0.5000 0.0889(6) Uani 1 2 d S . .
O1 O 0.3029(2) 0.0853(2) 0.4979(5) 0.0846(17) Uani 1 1 d . . .
O2 O 0.38483(18) 0.08200(15) 0.4909(3) 0.0538(10) Uani 1 1 d . A .
O3 O 0.5113(2) 0.23704(16) 0.5403(3) 0.0586(11) Uani 1 1 d . A .
O4 O 0.39108(19) 0.1449(2) 0.2765(4) 0.0664(11) Uani 1 1 d . A .
O5 O 0.67554(16) 0.17921(16) 0.3697(3) 0.0525(9) Uani 1 1 d . . .
O6 O 0.5518(2) 0.0868(2) 0.1061(3) 0.0668(13) Uani 1 1 d . A .
O7 O 0.57987(14) 0.04295(13) 0.3744(2) 0.0350(7) Uani 1 1 d . A .
O8 O 0.66194(17) 0.04270(16) 0.3684(3) 0.0484(9) Uani 1 1 d . . .
O9 O 0.52294(18) -0.07043(15) 0.4211(3) 0.0471(8) Uani 1 1 d . B .
O10 O 0.6057(2) -0.07078(17) 0.4213(3) 0.0598(11) Uani 1 1 d . . .
O11 O 0.4027(2) -0.20911(18) 0.3513(3) 0.0702(13) Uani 1 1 d . B .
O12 O 0.5486(4) -0.0660(2) 0.1707(4) 0.105(3) Uani 1 1 d . . .
O13 O 0.2495(5) -0.1283(3) 0.2404(10) 0.165(5) Uani 1 1 d . B .
O14 O 0.3975(4) 0.0258(2) 0.1027(4) 0.123(3) Uani 1 1 d . . .
O15 O 0.2523(3) -0.0022(2) 0.3502(6) 0.103(2) Uani 1 1 d . . .
O16 O 0.3329(2) -0.00628(17) 0.3537(3) 0.0614(11) Uani 1 1 d . A .
O17 O 0.7290(3) 0.0000 0.5000 0.089(3) Uani 1 2 d S . .
H17 H 0.7390 -0.0211 0.5445 0.136 Uiso 0.50 1 d P . .
O18 O 0.1705(4) 0.0000 0.5000 0.169(7) Uani 1 2 d S . .
H18 H 0.1458 -0.0105 0.5539 0.185 Uiso 0.50 1 d P . .
N1 N 0.4416(2) 0.18979(18) 0.4205(4) 0.0529(11) Uani 1 1 d . A .
N2 N 0.61979(18) 0.12690(16) 0.2322(3) 0.0351(8) Uani 1 1 d . A .
N3 N 0.4832(3) -0.14379(19) 0.2667(3) 0.0587(14) Uani 1 1 d . B .
N4 N 0.3141(6) -0.0466(3) 0.1629(7) 0.116(4) Uani 1 1 d . A .
C1 C 0.3563(3) 0.1078(2) 0.4884(6) 0.0622(17) Uani 1 1 d . A .
C2 C 0.3588(4) 0.2025(3) 0.4564(9) 0.091(3) Uani 1 1 d . A .
H2A H 0.3205 0.1731 0.4347 0.137 Uiso 1 1 d . . .
H2B H 0.3784 0.2290 0.3998 0.137 Uiso 1 1 d . . .
H2C H 0.3556 0.2238 0.5148 0.137 Uiso 1 1 d . . .
C3 C 0.3932(3) 0.1740(2) 0.4895(6) 0.0617(16) Uani 1 1 d . . .
H3 H 0.4084 0.1870 0.5600 0.075 Uiso 1 1 d . . .
C4 C 0.4361(2) 0.1743(2) 0.3200(5) 0.0504(13) Uani 1 1 d . . .
C5 C 0.4951(2) 0.1968(2) 0.2739(4) 0.0463(11) Uani 1 1 d . A .
H5 H 0.5025 0.2247 0.2171 0.055 Uiso 1 1 d . . .
C6 C 0.4986(3) 0.2204(2) 0.4548(5) 0.0486(13) Uani 1 1 d . . .
C7 C 0.5367(2) 0.2263(2) 0.3663(4) 0.0427(11) Uani 1 1 d . A .
H7 H 0.5637 0.2676 0.3512 0.049 Uiso 1 1 d . . .
C8 C 0.5017(2) 0.1457(2) 0.2364(4) 0.0437(11) Uani 1 1 d . . .
H8 H 0.4741 0.1242 0.1799 0.052 Uiso 1 1 d . . .
C9 C 0.4931(2) 0.1073(2) 0.3260(4) 0.0447(12) Uani 1 1 d . A .
H9 H 0.4645 0.0680 0.3274 0.053 Uiso 1 1 d . . .
C10 C 0.5287(2) 0.1328(2) 0.4031(4) 0.0426(11) Uani 1 1 d . . .
H10 H 0.5278 0.1130 0.4638 0.050 Uiso 1 1 d . . .
C11 C 0.5704(2) 0.1954(2) 0.3886(4) 0.0401(11) Uani 1 1 d . A .
H11 H 0.5958 0.2121 0.4499 0.048 Uiso 1 1 d . . .
C12 C 0.5763(3) 0.1230(2) 0.1708(3) 0.0449(12) Uani 1 1 d . . .
C13 C 0.5643(3) 0.1706(2) 0.2003(4) 0.0458(12) Uani 1 1 d . A .
H13 H 0.5725 0.1973 0.1416 0.055 Uiso 1 1 d . . .
C14 C 0.6055(2) 0.2016(2) 0.2914(3) 0.0401(10) Uani 1 1 d . . .
H14 H 0.6321 0.2428 0.2747 0.047 Uiso 1 1 d . . .
C15 C 0.6386(2) 0.1705(2) 0.3049(4) 0.0392(10) Uani 1 1 d . A .
C16 C 0.6402(3) 0.0854(2) 0.2292(4) 0.0468(12) Uani 1 1 d . . .
H16 H 0.6171 0.0558 0.1763 0.056 Uiso 1 1 d . . .
C17 C 0.7024(3) 0.1129(3) 0.1975(5) 0.0581(15) Uani 1 1 d . A .
H17A H 0.7261 0.1426 0.2472 0.087 Uiso 1 1 d . . .
H17B H 0.7072 0.1301 0.1294 0.087 Uiso 1 1 d . . .
H17C H 0.7139 0.0837 0.1953 0.087 Uiso 1 1 d . . .
C18 C 0.6276(2) 0.05473(18) 0.3350(4) 0.0376(10) Uani 1 1 d . A .
C19 C 0.5539(3) -0.0903(2) 0.3962(4) 0.0502(14) Uani 1 1 d . B .
C20 C 0.5245(3) -0.1460(2) 0.3346(4) 0.0569(15) Uani 1 1 d . . .
H20 H 0.5023 -0.1778 0.3841 0.070 Uiso 1 1 d . . .
C21 C 0.5656(5) -0.1603(3) 0.2803(6) 0.087(3) Uani 1 1 d . B .
H21A H 0.5922 -0.1612 0.3298 0.129 Uiso 1 1 d . . .
H21B H 0.5436 -0.1981 0.2472 0.129 Uiso 1 1 d . . .
H21C H 0.5867 -0.1314 0.2275 0.129 Uiso 1 1 d . . .
C22 C 0.4268(4) -0.1754(3) 0.2798(4) 0.075(3) Uani 1 1 d . . .
C23 C 0.3968(4) -0.1622(3) 0.1960(5) 0.082(3) Uani 1 1 d . B .
H23 H 0.3758 -0.1957 0.1499 0.100 Uiso 1 1 d . . .
C24 C 0.4437(6) -0.1128(3) 0.1401(4) 0.099(4) Uani 1 1 d . . .
H24 H 0.4428 -0.1228 0.0657 0.108 Uiso 1 1 d . . .
C25 C 0.4999(5) -0.1024(3) 0.1881(4) 0.078(3) Uani 1 1 d . B .
C26 C 0.3553(4) -0.1448(3) 0.2413(6) 0.094(3) Uani 1 1 d . . .
H26 H 0.3235 -0.1771 0.2797 0.100 Uiso 1 1 d . . .
C27 C 0.3895(4) -0.0935(3) 0.3119(5) 0.0660(19) Uani 1 1 d . B .
H27 H 0.3797 -0.0932 0.3814 0.079 Uiso 1 1 d . . .
C28 C 0.4334(3) -0.0496(2) 0.2685(4) 0.0620(18) Uani 1 1 d . . .
H28 H 0.4589 -0.0162 0.3046 0.075 Uiso 1 1 d . . .
C29 C 0.4398(5) -0.0582(3) 0.1515(4) 0.088(3) Uani 1 1 d . B .
H29 H 0.4731 -0.0241 0.1201 0.103 Uiso 1 1 d . . .
C30 C 0.2918(7) -0.1031(4) 0.1920(10) 0.122(5) Uani 1 1 d . . .
C31 C 0.3326(6) -0.1236(3) 0.1533(7) 0.116(5) Uani 1 1 d . B .
H31 H 0.3124 -0.1548 0.1016 0.126 Uiso 1 1 d . . .
C32 C 0.3849(5) -0.0711(3) 0.1032(5) 0.096(3) Uani 1 1 d . . .
H32 H 0.3855 -0.0781 0.0274 0.116 Uiso 1 1 d . . .
C33 C 0.3673(8) -0.0230(4) 0.1212(5) 0.126(6) Uani 1 1 d . A .
C34 C 0.2913(5) -0.0102(4) 0.1921(7) 0.107(4) Uani 1 1 d . . .
H34 H 0.3186 0.0294 0.1657 0.125 Uiso 1 1 d . . .
C35 C 0.2320(8) -0.0293(6) 0.1406(14) 0.175(8) Uani 1 1 d . A .
H35A H 0.2043 -0.0679 0.1646 0.231 Uiso 1 1 d . . .
H35B H 0.2360 -0.0297 0.0662 0.231 Uiso 1 1 d . . .
H35C H 0.2189 -0.0026 0.1595 0.231 Uiso 1 1 d . . .
C36 C 0.2932(4) -0.0058(3) 0.3096(7) 0.079(2) Uani 1 1 d . A .
Cl1 Cl 0.46329(10) -0.24674(9) 0.01404(17) 0.0862(6) Uani 1 1 d . . .
O37 O 0.5129(7) -0.1908(5) 0.0288(8) 0.235(9) Uani 1 1 d . . .
O38 O 0.4386(9) -0.2626(6) 0.1096(15) 0.292(12) Uani 1 1 d . . .
O24B O 0.4854(10) -0.2812(10) -0.0147(10) 0.274(11) Uani 1 1 d . . .
O24A O 0.4429(4) -0.2494(4) -0.0966(8) 0.154(4) Uani 1 1 d . . .
O19B O 0.4317(6) 0.0000 0.5000 0.046(3) Uani 0.50 2 d SP A 2
O19A O 0.4677(6) 0.0000 0.5000 0.054(3) Uani 0.50 2 d SP B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 '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'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9650 0.5890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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
O10 Cu1 O10 166.0(3) . 4_556
O10 Cu1 O8 90.78(16) . 4_556
O10 Cu1 O8 87.45(17) 4_556 4_556
O10 Cu1 O8 87.45(17) . .
O10 Cu1 O8 90.78(16) 4_556 .
O8 Cu1 O8 165.4(2) 4_556 .
O10 Cu1 O17 97.02(13) . .
O10 Cu1 O17 97.02(13) 4_556 .
O8 Cu1 O17 97.29(11) 4_556 .
O8 Cu1 O17 97.29(11) . .
O10 Cu1 Cu2 82.98(13) . .
O10 Cu1 Cu2 82.98(13) 4_556 .
O8 Cu1 Cu2 82.71(11) 4_556 .
O8 Cu1 Cu2 82.71(11) . .
O17 Cu1 Cu2 180.0 . .
O7 Cu2 O7 174.2(2) 4_556 .
O7 Cu2 O9 90.43(14) 4_556 .
O7 Cu2 O9 89.30(14) . .
O7 Cu2 O9 89.30(14) 4_556 4_556
O7 Cu2 O9 90.43(14) . 4_556
O9 Cu2 O9 174.7(3) . 4_556
O7 Cu2 O19A 92.89(10) 4_556 .
O7 Cu2 O19A 92.89(10) . .
O9 Cu2 O19A 92.67(13) . .
O9 Cu2 O19A 92.67(13) 4_556 .
O7 Cu2 Cu1 87.11(10) 4_556 .
O7 Cu2 Cu1 87.11(10) . .
O9 Cu2 Cu1 87.33(13) . .
O9 Cu2 Cu1 87.33(13) 4_556 .
O19A Cu2 Cu1 180.000(1) . .
O2 Cu3 O2 179.5(3) 4_556 .
O2 Cu3 O16 90.88(18) 4_556 4_556
O2 Cu3 O16 89.17(18) . 4_556
O2 Cu3 O16 89.17(18) 4_556 .
O2 Cu3 O16 90.88(18) . .
O16 Cu3 O16 168.0(3) 4_556 .
O2 Cu3 O19B 89.76(13) 4_556 .
O2 Cu3 O19B 89.76(13) . .
O16 Cu3 O19B 95.99(15) 4_556 .
O16 Cu3 O19B 95.99(15) . .
O2 Cu3 Cu4 90.24(13) 4_556 .
O2 Cu3 Cu4 90.24(13) . .
O16 Cu3 Cu4 84.01(15) 4_556 .
O16 Cu3 Cu4 84.01(15) . .
O19B Cu3 Cu4 180.000(1) . .
O15 Cu4 O15 171.5(4) 4_556 .
O15 Cu4 O1 90.0(3) 4_556 4_556
O15 Cu4 O1 88.6(3) . 4_556
O15 Cu4 O1 88.6(3) 4_556 .
O15 Cu4 O1 90.0(3) . .
O1 Cu4 O1 161.1(3) 4_556 .
O15 Cu4 O18 94.2(2) 4_556 .
O15 Cu4 O18 94.2(2) . .
O1 Cu4 O18 99.46(14) 4_556 .
O1 Cu4 O18 99.46(14) . .
O15 Cu4 Cu3 85.8(2) 4_556 .
O15 Cu4 Cu3 85.8(2) . .
O1 Cu4 Cu3 80.54(14) 4_556 .
O1 Cu4 Cu3 80.54(14) . .
O18 Cu4 Cu3 180.0 . .
C1 O1 Cu4 124.2(4) . .
C1 O2 Cu3 118.1(4) . .
C18 O7 Cu2 120.2(3) . .
C18 O8 Cu1 122.7(3) . .
C19 O9 Cu2 119.8(4) . .
C19 O10 Cu1 123.3(4) . .
C36 O15 Cu4 119.0(5) . .
C36 O16 Cu3 123.9(6) . .
Cu1 O17 H17 126.0(3) . .
Cu4 O18 H18 125.2(5) . .
C4 N1 C6 114.0(5) . .
C4 N1 C3 124.0(5) . .
C6 N1 C3 122.0(5) . .
C12 N2 C15 113.4(4) . .
C12 N2 C16 123.5(4) . .
C15 N2 C16 122.8(4) . .
C22 N3 C25 114.2(7) . .
C22 N3 C20 123.4(5) . .
C25 N3 C20 121.9(7) . .
C33 N4 C30 113.5(12) . .
C33 N4 C34 119.7(8) . .
C30 N4 C34 125.4(14) . .
O1 C1 O2 126.4(5) . .
O1 C1 C3 118.5(5) . .
O2 C1 C3 114.4(6) . .
C3 C2 H2A 109.4(5) . .
C3 C2 H2B 109.6(6) . .
H2A C2 H2B 109.9(12) . .
C3 C2 H2C 109.0(10) . .
H2A C2 H2C 109.5(7) . .
H2B C2 H2C 109.5(6) . .
N1 C3 C2 110.9(6) . .
N1 C3 C1 107.2(5) . .
C2 C3 C1 111.9(6) . .
N1 C3 H3 108.4(6) . .
C2 C3 H3 109.1(6) . .
C1 C3 H3 109.2(6) . .
O4 C4 N1 125.0(6) . .
O4 C4 C5 125.8(6) . .
N1 C4 C5 109.2(5) . .
C4 C5 C8 109.4(4) . .
C4 C5 C7 103.8(5) . .
C8 C5 C7 108.7(4) . .
C4 C5 H5 111.8(5) . .
C8 C5 H5 111.4(5) . .
C7 C5 H5 111.4(4) . .
O3 C6 N1 123.1(6) . .
O3 C6 C7 129.1(6) . .
N1 C6 C7 107.8(5) . .
C6 C7 C11 110.8(4) . .
C6 C7 C5 105.1(5) . .
C11 C7 C5 109.8(4) . .
C6 C7 H7 110.4(4) . .
C11 C7 H7 110.0(5) . .
C5 C7 H7 110.6(4) . .
C9 C8 C13 107.2(4) . .
C9 C8 C5 108.7(4) . .
C13 C8 C5 107.1(4) . .
C9 C8 H8 111.2(5) . .
C13 C8 H8 111.2(5) . .
C5 C8 H8 111.3(4) . .
C10 C9 C8 114.4(4) . .
C10 C9 H9 122.7(5) . .
C8 C9 H9 122.9(5) . .
C9 C10 C11 115.5(4) . .
C9 C10 H10 122.3(5) . .
C11 C10 H10 122.2(5) . .
C10 C11 C7 108.7(4) . .
C10 C11 C14 107.5(4) . .
C7 C11 C14 106.4(4) . .
C10 C11 H11 111.3(4) . .
C7 C11 H11 111.4(4) . .
C14 C11 H11 111.2(5) . .
O6 C12 N2 124.6(5) . .
O6 C12 C13 126.7(5) . .
N2 C12 C13 108.7(4) . .
C12 C13 C8 110.9(5) . .
C12 C13 C14 104.5(4) . .
C8 C13 C14 109.4(4) . .
C12 C13 H13 110.5(4) . .
C8 C13 H13 110.4(5) . .
C14 C13 H13 111.0(5) . .
C15 C14 C11 110.2(4) . .
C15 C14 C13 104.6(4) . .
C11 C14 C13 109.6(4) . .
C15 C14 H14 110.4(5) . .
C11 C14 H14 111.2(4) . .
C13 C14 H14 110.7(4) . .
O5 C15 N2 123.1(5) . .
O5 C15 C14 128.1(4) . .
N2 C15 C14 108.8(4) . .
N2 C16 C17 112.2(4) . .
N2 C16 C18 108.4(4) . .
C17 C16 C18 113.3(5) . .
N2 C16 H16 107.7(5) . .
C17 C16 H16 107.3(5) . .
C18 C16 H16 107.7(4) . .
C16 C17 H17A 109.3(5) . .
C16 C17 H17B 109.3(6) . .
H17A C17 H17B 109.6(6) . .
C16 C17 H17C 109.4(5) . .
H17A C17 H17C 109.7(6) . .
H17B C17 H17C 109.4(6) . .
O8 C18 O7 127.2(4) . .
O8 C18 C16 118.1(5) . .
O7 C18 C16 114.6(4) . .
O9 C19 O10 126.4(5) . .
O9 C19 C20 115.6(6) . .
O10 C19 C20 117.8(5) . .
N3 C20 C21 113.5(5) . .
N3 C20 C19 108.2(5) . .
C21 C20 C19 114.1(7) . .
N3 C20 H20 106.7(6) . .
C21 C20 H20 106.6(5) . .
C19 C20 H20 107.3(4) . .
C20 C21 H21A 109.7(6) . .
C20 C21 H21B 109.2(9) . .
H21A C21 H21B 109.5(7) . .
C20 C21 H21C 109.5(7) . .
H21A C21 H21C 110.1(11) . .
H21B C21 H21C 108.9(7) . .
O11 C22 N3 125.4(6) . .
O11 C22 C23 125.1(9) . .
N3 C22 C23 109.4(6) . .
C24 C23 C22 104.5(8) . .
C24 C23 C26 109.8(6) . .
C22 C23 C26 110.7(6) . .
C24 C23 H23 111.0(7) . .
C22 C23 H23 110.8(5) . .
C26 C23 H23 109.8(8) . .
C23 C24 C25 106.5(6) . .
C23 C24 C29 112.0(9) . .
C25 C24 C29 108.7(7) . .
C23 C24 H24 109.7(7) . .
C25 C24 H24 109.5(10) . .
C29 C24 H24 110.3(6) . .
O12 C25 N3 124.7(9) . .
O12 C25 C24 130.3(6) . .
N3 C25 C24 104.9(8) . .
C27 C26 C23 107.9(7) . .
C27 C26 C31 106.6(5) . .
C23 C26 C31 108.3(8) . .
C27 C26 H26 110.7(8) . .
C23 C26 H26 111.5(7) . .
C31 C26 H26 111.7(9) . .
C28 C27 C26 114.7(6) . .
C28 C27 H27 122.5(6) . .
C26 C27 H27 122.7(8) . .
C27 C28 C29 113.9(5) . .
C27 C28 H28 122.9(6) . .
C29 C28 H28 123.2(7) . .
C32 C29 C24 105.8(7) . .
C32 C29 C28 106.1(8) . .
C24 C29 C28 107.5(5) . .
C32 C29 H29 112.0(6) . .
C24 C29 H29 112.5(10) . .
C28 C29 H29 112.3(6) . .
O13 C30 N4 122.9(15) . .
O13 C30 C31 128.9(9) . .
N4 C30 C31 108.2(14) . .
C26 C31 C30 112.1(10) . .
C26 C31 C32 107.6(8) . .
C30 C31 C32 107.2(7) . .
C26 C31 H31 109.9(6) . .
C30 C31 H31 109.7(10) . .
C32 C31 H31 110.2(10) . .
C29 C32 C31 112.3(6) . .
C29 C32 C33 114.3(7) . .
C31 C32 C33 100.1(10) . .
C29 C32 H32 110.6(10) . .
C31 C32 H32 109.5(8) . .
C33 C32 H32 109.5(6) . .
O14 C33 N4 125.6(12) . .
O14 C33 C32 123.9(16) . .
N4 C33 C32 110.5(9) . .
N4 C34 C36 107.8(6) . .
N4 C34 C35 112.0(9) . .
C36 C34 C35 116.3(13) . .
N4 C34 H34 107.2(12) . .
C36 C34 H34 106.3(7) . .
C35 C34 H34 106.8(8) . .
C34 C35 H35A 108.9(9) . .
C34 C35 H35B 109.2(19) . .
H35A C35 H35B 109.6(12) . .
C34 C35 H35C 109.5(10) . .
H35A C35 H35C 110(2) . .
H35B C35 H35C 109.9(11) . .
O16 C36 O15 127.1(9) . .
O16 C36 C34 117.7(9) . .
O15 C36 C34 115.2(8) . .
O38 Cl1 O24B 109.9(10) . .
O38 Cl1 O37 104.8(10) . .
O24B Cl1 O37 104.6(13) . .
O38 Cl1 O24A 137.0(11) . .
O24B Cl1 O24A 88.8(7) . .
O37 Cl1 O24A 107.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O10 1.959(5) .
Cu1 O10 1.959(5) 4_556
Cu1 O8 2.001(3) 4_556
Cu1 O8 2.001(3) .
Cu1 O17 2.129(7) .
Cu1 Cu2 2.5660(14) .
Cu2 O7 1.923(3) 4_556
Cu2 O7 1.923(3) .
Cu2 O9 1.941(3) .
Cu2 O9 1.941(3) 4_556
Cu2 O19A 2.347(16) .
Cu3 O2 1.918(3) 4_556
Cu3 O2 1.918(3) .
Cu3 O16 1.924(4) 4_556
Cu3 O16 1.924(4) .
Cu3 O19B 2.377(16) .
Cu3 Cu4 2.5743(18) .
Cu4 O15 1.959(8) 4_556
Cu4 O15 1.959(8) .
Cu4 O1 2.018(5) 4_556
Cu4 O1 2.018(5) .
Cu4 O18 2.088(11) .
O1 C1 1.256(9) .
O2 C1 1.269(8) .
O3 C6 1.187(7) .
O4 C4 1.209(7) .
O5 C15 1.235(6) .
O6 C12 1.206(7) .
O7 C18 1.269(6) .
O8 C18 1.205(6) .
O9 C19 1.240(8) .
O10 C19 1.266(8) .
O11 C22 1.236(9) .
O12 C25 1.203(13) .
O13 C30 1.18(2) .
O14 C33 1.175(13) .
O15 C36 1.270(13) .
O16 C36 1.222(9) .
O17 H17 0.941(4) .
O18 H18 0.911(6) .
N1 C4 1.360(8) .
N1 C6 1.404(8) .
N1 C3 1.462(8) .
N2 C12 1.378(7) .
N2 C15 1.393(6) .
N2 C16 1.473(7) .
N3 C22 1.331(11) .
N3 C25 1.412(8) .
N3 C20 1.447(10) .
N4 C33 1.360(18) .
N4 C30 1.382(12) .
N4 C34 1.445(16) .
C1 C3 1.549(8) .
C2 C3 1.536(10) .
C2 H2A 0.977(10) .
C2 H2B 0.977(8) .
C2 H2C 0.982(9) .
C3 H3 0.996(8) .
C4 C5 1.513(8) .
C5 C8 1.555(8) .
C5 C7 1.565(7) .
C5 H5 1.001(5) .
C6 C7 1.500(8) .
C7 C11 1.536(7) .
C7 H7 0.998(5) .
C8 C9 1.500(8) .
C8 C13 1.545(8) .
C8 H8 1.000(5) .
C9 C10 1.321(8) .
C9 H9 0.948(5) .
C10 C11 1.499(7) .
C10 H10 0.947(5) .
C11 C14 1.540(8) .
C11 H11 1.002(5) .
C12 C13 1.523(8) .
C13 C14 1.555(7) .
C13 H13 0.996(5) .
C14 C15 1.510(8) .
C14 H14 0.998(5) .
C16 C17 1.513(8) .
C16 C18 1.556(7) .
C16 H16 1.001(6) .
C17 H17A 0.978(7) .
C17 H17B 0.980(5) .
C17 H17C 0.980(7) .
C19 C20 1.529(8) .
C20 C21 1.517(11) .
C20 H20 0.998(5) .
C21 H21A 0.974(11) .
C21 H21B 0.986(9) .
C21 H21C 0.980(8) .
C22 C23 1.502(9) .
C23 C24 1.490(13) .
C23 C26 1.532(15) .
C23 H23 0.993(6) .
C24 C25 1.530(16) .
C24 C29 1.535(10) .
C24 H24 1.004(5) .
C26 C27 1.529(9) .
C26 C31 1.539(9) .
C26 H26 0.999(9) .
C27 C28 1.312(10) .
C27 H27 0.944(7) .
C28 C29 1.564(8) .
C28 H28 0.942(6) .
C29 C32 1.482(15) .
C29 H29 0.996(9) .
C30 C31 1.54(2) .
C31 C32 1.556(17) .
C31 H31 1.000(6) .
C32 C33 1.604(14) .
C32 H32 1.008(6) .
C34 C36 1.535(13) .
C34 C35 1.564(16) .
C34 H34 1.007(11) .
C35 H35A 0.980(16) .
C35 H35B 0.977(19) .
C35 H35C 0.978(19) .
Cl1 O38 1.376(12) .
Cl1 O24B 1.383(12) .
Cl1 O37 1.443(11) .
Cl1 O24A 1.533(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O10 Cu1 Cu2 O7 90.37(15) . 4_556
O10 Cu1 Cu2 O7 -89.63(15) 4_556 4_556
O8 Cu1 Cu2 O7 -1.33(15) 4_556 4_556
O8 Cu1 Cu2 O7 178.67(15) . 4_556
O17 Cu1 Cu2 O7 0(20) . 4_556
O10 Cu1 Cu2 O7 -89.63(15) . .
O10 Cu1 Cu2 O7 90.37(15) 4_556 .
O8 Cu1 Cu2 O7 178.67(15) 4_556 .
O8 Cu1 Cu2 O7 -1.33(15) . .
O17 Cu1 Cu2 O7 0(21) . .
O10 Cu1 Cu2 O9 -0.20(16) . .
O10 Cu1 Cu2 O9 179.80(16) 4_556 .
O8 Cu1 Cu2 O9 -91.89(16) 4_556 .
O8 Cu1 Cu2 O9 88.11(16) . .
O17 Cu1 Cu2 O9 0(22) . .
O10 Cu1 Cu2 O9 179.80(16) . 4_556
O10 Cu1 Cu2 O9 -0.20(16) 4_556 4_556
O8 Cu1 Cu2 O9 88.11(16) 4_556 4_556
O8 Cu1 Cu2 O9 -91.89(16) . 4_556
O17 Cu1 Cu2 O9 0(24) . 4_556
O10 Cu1 Cu2 O19A 0(100) . .
O10 Cu1 Cu2 O19A 0(81) 4_556 .
O8 Cu1 Cu2 O19A 0(100) 4_556 .
O8 Cu1 Cu2 O19A 0(100) . .
O17 Cu1 Cu2 O19A 0(26) . .
O2 Cu3 Cu4 O15 87.9(2) 4_556 4_556
O2 Cu3 Cu4 O15 -92.1(2) . 4_556
O16 Cu3 Cu4 O15 -2.9(2) 4_556 4_556
O16 Cu3 Cu4 O15 177.1(2) . 4_556
O19B Cu3 Cu4 O15 0(25) . 4_556
O2 Cu3 Cu4 O15 -92.1(2) 4_556 .
O2 Cu3 Cu4 O15 87.9(2) . .
O16 Cu3 Cu4 O15 177.1(2) 4_556 .
O16 Cu3 Cu4 O15 -2.9(2) . .
O19B Cu3 Cu4 O15 0(25) . .
O2 Cu3 Cu4 O1 -2.8(2) 4_556 4_556
O2 Cu3 Cu4 O1 177.2(2) . 4_556
O16 Cu3 Cu4 O1 -93.6(2) 4_556 4_556
O16 Cu3 Cu4 O1 86.4(2) . 4_556
O19B Cu3 Cu4 O1 0(40) . 4_556
O2 Cu3 Cu4 O1 177.2(2) 4_556 .
O2 Cu3 Cu4 O1 -2.8(2) . .
O16 Cu3 Cu4 O1 86.4(2) 4_556 .
O16 Cu3 Cu4 O1 -93.6(2) . .
O19B Cu3 Cu4 O1 0(32) . .
O2 Cu3 Cu4 O18 0(100) 4_556 .
O2 Cu3 Cu4 O18 0(40) . .
O16 Cu3 Cu4 O18 0(100) 4_556 .
O16 Cu3 Cu4 O18 0(100) . .
O19B Cu3 Cu4 O18 0(40) . .
O15 Cu4 O1 C1 92.4(7) 4_556 .
O15 Cu4 O1 C1 -79.2(7) . .
O1 Cu4 O1 C1 6.5(7) 4_556 .
O18 Cu4 O1 C1 -173.5(7) . .
Cu3 Cu4 O1 C1 6.5(7) . .
O2 Cu3 O2 C1 -179.8(5) 4_556 .
O16 Cu3 O2 C1 -83.8(5) 4_556 .
O16 Cu3 O2 C1 84.2(5) . .
O19B Cu3 O2 C1 -179.8(5) . .
Cu4 Cu3 O2 C1 0.2(5) . .
O7 Cu2 O7 C18 1.8(3) 4_556 .
O9 Cu2 O7 C18 -85.6(3) . .
O9 Cu2 O7 C18 89.1(3) 4_556 .
O19A Cu2 O7 C18 -178.2(3) . .
Cu1 Cu2 O7 C18 1.8(3) . .
O10 Cu1 O8 C18 84.6(4) . .
O10 Cu1 O8 C18 -81.5(4) 4_556 .
O8 Cu1 O8 C18 1.4(4) 4_556 .
O17 Cu1 O8 C18 -178.6(4) . .
Cu2 Cu1 O8 C18 1.4(4) . .
O7 Cu2 O9 C19 -88.7(4) 4_556 .
O7 Cu2 O9 C19 85.6(4) . .
O9 Cu2 O9 C19 -1.6(3) 4_556 .
O19A Cu2 O9 C19 178.4(3) . .
Cu1 Cu2 O9 C19 -1.6(3) . .
O10 Cu1 O10 C19 2.1(4) 4_556 .
O8 Cu1 O10 C19 84.6(4) 4_556 .
O8 Cu1 O10 C19 -80.9(4) . .
O17 Cu1 O10 C19 -177.9(4) . .
Cu2 Cu1 O10 C19 2.1(4) . .
O15 Cu4 O15 C36 3.7(5) 4_556 .
O1 Cu4 O15 C36 -76.9(5) 4_556 .
O1 Cu4 O15 C36 84.2(5) . .
O18 Cu4 O15 C36 -176.3(5) . .
Cu3 Cu4 O15 C36 3.7(5) . .
O2 Cu3 O16 C36 93.5(5) 4_556 .
O2 Cu3 O16 C36 -87.0(5) . .
O16 Cu3 O16 C36 3.1(5) 4_556 .
O19B Cu3 O16 C36 -176.9(5) . .
Cu4 Cu3 O16 C36 3.1(5) . .
Cu4 O1 C1 O2 -9.1(12) . .
Cu4 O1 C1 C3 -179.2(5) . .
Cu3 O2 C1 O1 5.0(10) . .
Cu3 O2 C1 C3 175.5(4) . .
C4 N1 C3 C2 -65.9(7) . .
C6 N1 C3 C2 117.4(7) . .
C4 N1 C3 C1 56.5(8) . .
C6 N1 C3 C1 -120.2(6) . .
O1 C1 C3 N1 -146.4(7) . .
O2 C1 C3 N1 42.2(8) . .
O1 C1 C3 C2 -24.6(10) . .
O2 C1 C3 C2 164.0(7) . .
C6 N1 C4 O4 175.3(5) . .
C3 N1 C4 O4 -1.7(8) . .
C6 N1 C4 C5 -1.4(6) . .
C3 N1 C4 C5 -178.4(5) . .
O4 C4 C5 C8 -58.4(7) . .
N1 C4 C5 C8 118.3(5) . .
O4 C4 C5 C7 -174.3(5) . .
N1 C4 C5 C7 2.3(5) . .
C4 N1 C6 O3 -179.7(5) . .
C3 N1 C6 O3 -2.6(8) . .
C4 N1 C6 C7 -0.2(6) . .
C3 N1 C6 C7 176.9(4) . .
O3 C6 C7 C11 62.6(7) . .
N1 C6 C7 C11 -116.9(5) . .
O3 C6 C7 C5 -178.9(5) . .
N1 C6 C7 C5 1.6(5) . .
C4 C5 C7 C6 -2.3(5) . .
C8 C5 C7 C6 -118.7(5) . .
C4 C5 C7 C11 116.9(5) . .
C8 C5 C7 C11 0.4(6) . .
C4 C5 C8 C9 -58.9(5) . .
C7 C5 C8 C9 53.9(6) . .
C4 C5 C8 C13 -174.4(4) . .
C7 C5 C8 C13 -61.6(5) . .
C13 C8 C9 C10 57.5(6) . .
C5 C8 C9 C10 -58.0(6) . .
C8 C9 C10 C11 1.1(7) . .
C9 C10 C11 C7 56.5(6) . .
C9 C10 C11 C14 -58.4(6) . .
C6 C7 C11 C10 61.8(5) . .
C5 C7 C11 C10 -53.8(6) . .
C6 C7 C11 C14 177.3(4) . .
C5 C7 C11 C14 61.7(5) . .
C15 N2 C12 O6 -176.4(5) . .
C16 N2 C12 O6 -2.8(8) . .
C15 N2 C12 C13 2.4(6) . .
C16 N2 C12 C13 176.1(4) . .
O6 C12 C13 C8 58.8(7) . .
N2 C12 C13 C8 -120.1(4) . .
O6 C12 C13 C14 176.5(6) . .
N2 C12 C13 C14 -2.3(6) . .
C9 C8 C13 C12 58.5(5) . .
C5 C8 C13 C12 175.0(4) . .
C9 C8 C13 C14 -56.2(5) . .
C5 C8 C13 C14 60.3(5) . .
C10 C11 C14 C15 -61.6(5) . .
C7 C11 C14 C15 -177.9(4) . .
C10 C11 C14 C13 53.0(5) . .
C7 C11 C14 C13 -63.3(5) . .
C12 C13 C14 C15 1.4(5) . .
C8 C13 C14 C15 120.2(4) . .
C12 C13 C14 C11 -116.8(5) . .
C8 C13 C14 C11 2.0(5) . .
C12 N2 C15 O5 176.8(5) . .
C16 N2 C15 O5 3.0(7) . .
C12 N2 C15 C14 -1.5(5) . .
C16 N2 C15 C14 -175.2(4) . .
C11 C14 C15 O5 -60.5(6) . .
C13 C14 C15 O5 -178.2(5) . .
C11 C14 C15 N2 117.6(4) . .
C13 C14 C15 N2 -0.1(5) . .
C12 N2 C16 C17 117.9(6) . .
C15 N2 C16 C17 -69.0(6) . .
C12 N2 C16 C18 -116.1(5) . .
C15 N2 C16 C18 57.0(6) . .
Cu1 O8 C18 O7 -0.5(7) . .
Cu1 O8 C18 C16 -177.1(3) . .
Cu2 O7 C18 O8 -1.3(7) . .
Cu2 O7 C18 C16 175.4(3) . .
N2 C16 C18 O8 -143.7(5) . .
C17 C16 C18 O8 -18.5(7) . .
N2 C16 C18 O7 39.2(6) . .
C17 C16 C18 O7 164.5(5) . .
Cu2 O9 C19 O10 3.8(7) . .
Cu2 O9 C19 C20 179.7(3) . .
Cu1 O10 C19 O9 -4.2(7) . .
Cu1 O10 C19 C20 179.9(3) . .
C22 N3 C20 C21 123.6(6) . .
C25 N3 C20 C21 -64.5(7) . .
C22 N3 C20 C19 -108.7(6) . .
C25 N3 C20 C19 63.2(6) . .
O9 C19 C20 N3 36.3(6) . .
O10 C19 C20 N3 -147.4(5) . .
O9 C19 C20 C21 163.7(5) . .
O10 C19 C20 C21 -20.0(7) . .
C25 N3 C22 O11 -170.7(5) . .
C20 N3 C22 O11 1.7(9) . .
C25 N3 C22 C23 7.3(6) . .
C20 N3 C22 C23 179.8(5) . .
O11 C22 C23 C24 170.7(6) . .
N3 C22 C23 C24 -7.3(7) . .
O11 C22 C23 C26 52.6(8) . .
N3 C22 C23 C26 -125.5(6) . .
C22 C23 C24 C25 4.7(7) . .
C26 C23 C24 C25 123.5(6) . .
C22 C23 C24 C29 -114.0(7) . .
C26 C23 C24 C29 4.8(8) . .
C22 N3 C25 O12 172.2(6) . .
C20 N3 C25 O12 -0.4(9) . .
C22 N3 C25 C24 -4.0(6) . .
C20 N3 C25 C24 -176.6(5) . .
C23 C24 C25 O12 -176.9(6) . .
C29 C24 C25 O12 -56.0(10) . .
C23 C24 C25 N3 -0.9(6) . .
C29 C24 C25 N3 119.9(6) . .
C24 C23 C26 C27 -57.9(7) . .
C22 C23 C26 C27 57.0(8) . .
C24 C23 C26 C31 57.1(7) . .
C22 C23 C26 C31 172.0(6) . .
C23 C26 C27 C28 55.6(8) . .
C31 C26 C27 C28 -60.6(12) . .
C26 C27 C28 C29 2.8(10) . .
C23 C24 C29 C32 -62.9(7) . .
C25 C24 C29 C32 179.7(6) . .
C23 C24 C29 C28 50.2(10) . .
C25 C24 C29 C28 -67.2(10) . .
C27 C28 C29 C32 56.3(8) . .
C27 C28 C29 C24 -56.6(11) . .
C33 N4 C30 O13 170.7(9) . .
C34 N4 C30 O13 4.0(13) . .
C33 N4 C30 C31 -7.6(9) . .
C34 N4 C30 C31 -174.3(6) . .
C27 C26 C31 C30 -62.2(11) . .
C23 C26 C31 C30 -178.0(7) . .
C27 C26 C31 C32 55.5(11) . .
C23 C26 C31 C32 -60.4(7) . .
O13 C30 C31 C26 -56.5(12) . .
N4 C30 C31 C26 121.7(7) . .
O13 C30 C31 C32 -174.3(9) . .
N4 C30 C31 C32 3.8(7) . .
C24 C29 C32 C31 58.1(8) . .
C28 C29 C32 C31 -55.9(7) . .
C24 C29 C32 C33 171.3(7) . .
C28 C29 C32 C33 57.2(9) . .
C26 C31 C32 C29 1.5(10) . .
C30 C31 C32 C29 122.3(6) . .
C26 C31 C32 C33 -120.2(8) . .
C30 C31 C32 C33 0.6(7) . .
C30 N4 C33 O14 -170.0(8) . .
C34 N4 C33 O14 -2.5(14) . .
C30 N4 C33 C32 8.2(10) . .
C34 N4 C33 C32 175.7(5) . .
C29 C32 C33 O14 52.9(10) . .
C31 C32 C33 O14 173.2(7) . .
C29 C32 C33 N4 -125.3(9) . .
C31 C32 C33 N4 -5.0(8) . .
C33 N4 C34 C36 -105.8(10) . .
C30 N4 C34 C36 60.1(11) . .
C33 N4 C34 C35 125.0(11) . .
C30 N4 C34 C35 -69.0(12) . .
Cu3 O16 C36 O15 -1.2(10) . .
Cu3 O16 C36 C34 179.0(5) . .
Cu4 O15 C36 O16 -2.7(10) . .
Cu4 O15 C36 C34 177.1(5) . .
N4 C34 C36 O16 34.1(11) . .
C35 C34 C36 O16 160.8(8) . .
N4 C34 C36 O15 -145.8(8) . .
C35 C34 C36 O15 -19.1(11) . .
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 0.000 0.000 -0.004 2543 427 ' '
2 0.333 0.667 0.274 84 49 ' '
3 0.667 0.333 0.726 84 49 ' '
