#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:33:45 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/62/7226236.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_7226236
loop_
_publ_author_name
'Müller, Philipp'
'Grünker, Ronny'
'Bon, Volodymyr'
'Pfeffermann, Martin'
'Senkovska, Irena'
'Weiss, Manfred S.'
'Feng, Xinliang'
'Kaskel, Stefan'
_publ_section_title
;
 Topological control of 3,4-connected frameworks based on the
 Cu2-paddle-wheel node: tbo or pto, and why?
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8164
_journal_paper_doi               10.1039/C6CE01513A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C82 H64 Cu3 N7.33 O10'
_chemical_formula_weight         1502.69
_chemical_name_systematic        DUT-128
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      cubic
_space_group_IT_number           223
_space_group_name_Hall           '-P 4n 2 3'
_space_group_name_H-M_alt        'P m -3 n'
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-19 deposited with the CCDC.
2016-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   35.490(4)
_cell_length_b                   35.490(4)
_cell_length_c                   35.490(4)
_cell_measurement_reflns_used    213
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.43
_cell_measurement_theta_min      3.65
_cell_volume                     44701(9)
_computing_cell_refinement       'mosflm 1.0.5'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        scala
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.89500
_diffrn_reflns_av_R_equivalents  0.2472
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23231
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        22.511
_diffrn_reflns_theta_max         22.511
_diffrn_reflns_theta_min         1.022
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.2'
_exptl_absorpt_coefficient_mu    0.423
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.335
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4646
_exptl_crystal_recrystallization_method 'post-synthetic functionalization'
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     170
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2748
_refine_ls_wR_factor_ref         0.3243
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1493
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce01513a2.cif
_cod_data_source_block           DUT-128
_cod_depositor_comments
'Adding full bibliography for 7226232--7226236.cif.'
_cod_original_cell_volume        44701(15)
_cod_database_code               7226236
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.987
_shelx_estimated_absorpt_t_max   0.992
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, z+1/2, -y+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'-x-1/2, -z-1/2, y-1/2'
'x-1/2, -z-1/2, -y-1/2'
'x-1/2, z-1/2, y-1/2'
'-x-1/2, z-1/2, -y-1/2'
'-z-1/2, -y-1/2, x-1/2'
'-z-1/2, y-1/2, -x-1/2'
'z-1/2, -y-1/2, -x-1/2'
'z-1/2, y-1/2, x-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.28769(5) 0.5000 1.0000 0.0516(9) Uani 1 4 d S T P . .
Cu2A Cu 0.5000 0.5256(2) 1.0000 0.142(4) Uani 0.32 4 d S T P A .
Cu2B Cu 0.5000 0.5000 1.0203(7) 0.142(4) Uani 0.18 4 d S T P A .
N1 N 0.2500 0.2500 0.7500 0.192(15) Uani 1 6 d DS T P . .
N2 N 0.3484(3) 0.5000 1.0000 0.111(6) Uani 1 4 d DS TU P . .
O1 O 0.28152(14) 0.46077(16) 0.96102(16) 0.0738(19) Uani 1 1 d . . . . .
C1 C 0.2500 0.4503(3) 0.9503(3) 0.073(3) Uani 1 2 d S TU P . .
C2 C 0.2500 0.4196(3) 0.9196(3) 0.089(4) Uani 1 2 d DS TU P . .
C3 C 0.2164(2) 0.4064(3) 0.9053(3) 0.119(3) Uani 1 1 d D U . . .
H3A H 0.1937 0.4159 0.9142 0.143 Uiso 1 1 calc R U . . .
C4 C 0.2169(2) 0.3788(3) 0.8778(3) 0.148(4) Uani 1 1 d D U . . .
H4A H 0.1940 0.3700 0.8683 0.178 Uiso 1 1 calc R U . . .
C5 C 0.2500 0.3637(3) 0.8637(3) 0.151(5) Uani 1 2 d S TU P . .
C6 C 0.2500 0.3338(3) 0.8338(3) 0.178(6) Uani 1 2 d DS TU P . .
C7 C 0.2225(3) 0.3328(4) 0.8065(4) 0.212(5) Uani 1 1 d D U . . .
H7A H 0.2046 0.3519 0.8055 0.254 Uiso 1 1 calc R U . . .
C8 C 0.2211(4) 0.3036(4) 0.7804(4) 0.235(6) Uani 1 1 d D U . . .
C9 C 0.2500 0.2783(3) 0.7783(3) 0.225(8) Uani 1 2 d DS TU P . .
C10 C 0.1923(4) 0.3077(4) 0.7500 0.262(8) Uani 1 2 d DS TU P . .
C13 C 0.3664(4) 0.4682(3) 1.0000 0.222(9) Uani 1 2 d DS TU P A .
H13A H 0.3532 0.4455 1.0000 0.267 Uiso 1 2 calc R U P . .
C14 C 0.4046(4) 0.4680(3) 1.0000 0.332(11) Uani 1 2 d DS TU P . .
C15 C 0.4243(5) 0.5000 1.0000 0.349(13) Uani 1 4 d DS TU P A .
O2 O 0.4617(5) 0.5000 1.0000 0.402(13) Uani 1 4 d DS TU P . .
C16 C 0.4222(7) 0.4333(8) 0.9822(14) 0.433(14) Uani 0.5 1 d D U P A -1
H16A H 0.4122 0.4154 0.9659 0.520 Uiso 0.5 1 calc R U P A -1
N3 N 0.4631(7) 0.4370(10) 1.0000 0.524(14) Uani 1 2 d DS TU P . .
C17 C 0.4794(3) 0.3955(10) 1.0000 0.58(2) Uani 1 2 d DS TU P . .
H17A H 0.4704 0.3823 1.0221 0.692 Uiso 0.5 1 calc R U P . .
H17B H 0.4704 0.3823 0.9779 0.692 Uiso 0.5 1 calc R U P . .
C11 C 0.1525(5) 0.3065(5) 0.7690(5) 0.344(11) Uani 1 1 d D U . . .
H11A H 0.1334 0.3091 0.7501 0.516 Uiso 1 1 calc R U . . .
H11B H 0.1494 0.2830 0.7819 0.516 Uiso 1 1 calc R U . . .
H11C H 0.1504 0.3268 0.7868 0.516 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 0.0030 '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'
N N 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.1490 1.8970 '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
O1 Cu1 O1 167.3(3) . 4_567
O1 Cu1 O1 89.7(4) . 27_565
O1 Cu1 O1 88.9(4) 4_567 27_565
O1 Cu1 O1 88.9(4) . 26_557
O1 Cu1 O1 89.7(4) 4_567 26_557
O1 Cu1 O1 167.3(3) 27_565 26_557
O1 Cu1 N2 96.37(15) . .
O1 Cu1 N2 96.37(15) 4_567 .
O1 Cu1 N2 96.37(15) 27_565 .
O1 Cu1 N2 96.37(15) 26_557 .
O1 Cu1 Cu1 83.63(15) . 41_676
O1 Cu1 Cu1 83.63(15) 4_567 41_676
O1 Cu1 Cu1 83.63(15) 27_565 41_676
O1 Cu1 Cu1 83.63(15) 26_557 41_676
N2 Cu1 Cu1 180.0 . 41_676
Cu2B Cu2A Cu2B 77(2) . 25_667
Cu2B Cu2A O2 64.1(6) . .
Cu2B Cu2A O2 64.1(6) 25_667 .
Cu2B Cu2A O2 64.1(6) . 25_667
Cu2B Cu2A O2 64.1(6) 25_667 25_667
O2 Cu2A O2 112.4(8) . 25_667
Cu2B Cu2A N3 123.9(8) . 25_667
Cu2B Cu2A N3 123.9(8) 25_667 25_667
O2 Cu2A N3 168.5(10) . 25_667
O2 Cu2A N3 79.1(9) 25_667 25_667
Cu2B Cu2A N3 123.9(8) . 27_565
Cu2B Cu2A N3 123.9(8) 25_667 27_565
O2 Cu2A N3 79.1(9) . 27_565
O2 Cu2A N3 168.5(10) 25_667 27_565
N3 Cu2A N3 89.3(17) 25_667 27_565
Cu2B Cu2A Cu2A 38.3(11) . 25_667
Cu2B Cu2A Cu2A 38.3(11) 25_667 25_667
O2 Cu2A Cu2A 56.2(4) . 25_667
O2 Cu2A Cu2A 56.2(4) 25_667 25_667
N3 Cu2A Cu2A 135.3(9) 25_667 25_667
N3 Cu2A Cu2A 135.3(9) 27_565 25_667
Cu2B Cu2A C17 139.4(10) . 25_667
Cu2B Cu2A C17 139.4(10) 25_667 25_667
O2 Cu2A C17 138.4(5) . 25_667
O2 Cu2A C17 109.2(5) 25_667 25_667
N3 Cu2A C17 30.0(7) 25_667 25_667
N3 Cu2A C17 59.3(10) 27_565 25_667
Cu2A Cu2A C17 165.4(3) 25_667 25_667
Cu2B Cu2A C17 139.4(10) . 27_565
Cu2B Cu2A C17 139.4(10) 25_667 27_565
O2 Cu2A C17 109.2(5) . 27_565
O2 Cu2A C17 138.4(5) 25_667 27_565
N3 Cu2A C17 59.3(10) 25_667 27_565
N3 Cu2A C17 30.0(8) 27_565 27_565
Cu2A Cu2A C17 165.4(3) 25_667 27_565
C17 Cu2A C17 29.3(5) 25_667 27_565
Cu2A Cu2B Cu2A 103(2) . 25_667
Cu2A Cu2B O2 73.1(9) . .
Cu2A Cu2B O2 73.1(9) 25_667 .
Cu2A Cu2B O2 73.1(9) . 25_667
Cu2A Cu2B O2 73.1(9) 25_667 25_667
O2 Cu2B O2 124.2(17) . 25_667
Cu2A Cu2B Cu2B 51.7(11) . 25_667
Cu2A Cu2B Cu2B 51.7(11) 25_667 25_667
O2 Cu2B Cu2B 62.1(9) . 25_667
O2 Cu2B Cu2B 62.1(9) 25_667 25_667
Cu2A Cu2B N3 35.1(4) . 25_667
Cu2A Cu2B N3 119.1(14) 25_667 25_667
O2 Cu2B N3 107.8(8) . 25_667
O2 Cu2B N3 56.2(6) 25_667 25_667
Cu2B Cu2B N3 74.5(5) 25_667 25_667
Cu2A Cu2B N3 119.1(14) . 3_657
Cu2A Cu2B N3 35.1(4) 25_667 3_657
O2 Cu2B N3 107.8(8) . 3_657
O2 Cu2B N3 56.2(6) 25_667 3_657
Cu2B Cu2B N3 74.5(5) 25_667 3_657
N3 Cu2B N3 112.5(11) 25_667 3_657
Cu2A Cu2B N3 35.1(4) . 27_565
Cu2A Cu2B N3 119.1(14) 25_667 27_565
O2 Cu2B N3 56.2(6) . 27_565
O2 Cu2B N3 107.8(8) 25_667 27_565
Cu2B Cu2B N3 74.5(5) 25_667 27_565
N3 Cu2B N3 58.3(11) 25_667 27_565
N3 Cu2B N3 149.0(11) 3_657 27_565
Cu2A Cu2B N3 119.1(14) . .
Cu2A Cu2B N3 35.1(4) 25_667 .
O2 Cu2B N3 56.2(6) . .
O2 Cu2B N3 107.8(8) 25_667 .
Cu2B Cu2B N3 74.5(6) 25_667 .
N3 Cu2B N3 149.0(11) 25_667 .
N3 Cu2B N3 58.3(11) 3_657 .
N3 Cu2B N3 112.5(11) 27_565 .
C9 N1 C9 120.000(2) . 8_656
C9 N1 C9 120.000(3) . 11_566
C9 N1 C9 120.000(2) 8_656 11_566
C13 N2 C13 120.9(12) 27_565 .
C13 N2 Cu1 119.6(6) 27_565 .
C13 N2 Cu1 119.6(6) . .
C1 O1 Cu1 121.9(7) . .
O1 C1 O1 129.0(13) 18_545 .
O1 C1 C2 115.5(6) 18_545 .
O1 C1 C2 115.5(6) . .
C3 C2 C3 119.7(12) . 18_545
C3 C2 C1 120.1(6) . .
C3 C2 C1 120.1(6) 18_545 .
C2 C3 C4 119.5(8) . .
C2 C3 H3A 120.2 . .
C4 C3 H3A 120.2 . .
C3 C4 C5 122.5(8) . .
C3 C4 H4A 118.8 . .
C5 C4 H4A 118.8 . .
C4 C5 C4 116.3(13) 18_545 .
C4 C5 C6 121.9(7) 18_545 .
C4 C5 C6 121.9(7) . .
C7 C6 C7 117.9(13) . 18_545
C7 C6 C5 121.0(7) . .
C7 C6 C5 121.0(7) 18_545 .
C6 C7 C8 120.9(8) . .
C6 C7 H7A 119.6 . .
C8 C7 H7A 119.6 . .
C9 C8 C7 119.9(8) . .
C9 C8 C10 122.7(12) . .
C7 C8 C10 115.7(9) . .
C8 C9 C8 119.7(13) . 18_545
C8 C9 N1 120.2(6) . .
C8 C9 N1 120.2(6) 18_545 .
C11 C10 C8 107.7(10) . .
C11 C10 C11 104(2) . 14_556
C8 C10 C11 112.4(10) . 14_556
C11 C10 C8 112.4(10) . 14_556
C8 C10 C8 112.8(16) . 14_556
C11 C10 C8 107.7(10) 14_556 14_556
N2 C13 C14 119.9(8) . .
N2 C13 H13A 120.1 . .
C14 C13 H13A 120.1 . .
C15 C14 C13 121.3(11) . .
C15 C14 C16 118.4(16) . .
C13 C14 C16 114.5(12) . .
O2 C15 C14 121.6(9) . .
O2 C15 C14 121.6(9) . 27_565
C14 C15 C14 116.8(18) . 27_565
C15 O2 Cu2B 152.1(9) . .
C15 O2 Cu2B 152.1(9) . 25_667
Cu2B O2 Cu2B 55.8(17) . 25_667
C15 O2 Cu2A 146.2(4) . .
Cu2B O2 Cu2A 42.7(6) . .
Cu2B O2 Cu2A 42.7(6) 25_667 .
C15 O2 Cu2A 146.2(4) . 25_667
Cu2B O2 Cu2A 42.7(6) . 25_667
Cu2B O2 Cu2A 42.7(6) 25_667 25_667
Cu2A O2 Cu2A 67.6(8) . 25_667
C14 C16 N3 98(2) . .
C14 C16 H16A 130.9 . .
N3 C16 H16A 130.9 . .
C17 N3 C16 105(2) . .
C17 N3 Cu2A 113.8(17) . 25_667
C16 N3 Cu2A 135(2) . 25_667
C17 N3 Cu2B 126.5(14) . .
C16 N3 Cu2B 128(2) . .
Cu2A N3 Cu2B 21.0(5) 25_667 .
C17 N3 Cu2B 126.5(14) . 25_667
C16 N3 Cu2B 114(2) . 25_667
Cu2A N3 Cu2B 21.0(5) 25_667 25_667
Cu2B N3 Cu2B 31.0(11) . 25_667
C17 C17 N3 111.5(11) 3_657 .
C17 C17 Cu2A 75.4(2) 3_657 25_667
N3 C17 Cu2A 36.1(11) . 25_667
C17 C17 H17A 109.3 3_657 .
N3 C17 H17A 109.3 . .
Cu2A C17 H17A 123.6 25_667 .
C17 C17 H17B 109.3 3_657 .
N3 C17 H17B 109.3 . .
Cu2A C17 H17B 123.6 25_667 .
H17A C17 H17B 108.0 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.975(5) .
Cu1 O1 1.975(5) 4_567
Cu1 O1 1.975(5) 27_565
Cu1 O1 1.975(5) 26_557
Cu1 N2 2.153(12) .
Cu1 Cu1 2.675(3) 41_676
Cu2A Cu2B 1.160(15) .
Cu2A Cu2B 1.160(15) 25_667
Cu2A O2 1.635(14) .
Cu2A O2 1.635(14) 25_667
Cu2A N3 1.86(3) 25_667
Cu2A N3 1.86(3) 27_565
Cu2A Cu2A 1.819(15) 25_667
Cu2A C17 2.89(3) 25_667
Cu2A C17 2.89(3) 27_565
Cu2B Cu2A 1.160(15) 25_667
Cu2B O2 1.537(19) .
Cu2B O2 1.537(19) 25_667
Cu2B Cu2B 1.44(5) 25_667
Cu2B N3 2.69(3) 25_667
Cu2B N3 2.69(3) 3_657
Cu2B N3 2.69(3) 27_565
Cu2B N3 2.69(3) .
N1 C9 1.422(13) .
N1 C9 1.422(13) 8_656
N1 C9 1.422(13) 11_566
N2 C13 1.299(12) 27_565
N2 C13 1.299(12) .
O1 C1 1.239(7) .
C1 O1 1.239(7) 18_545
C1 C2 1.537(17) .
C2 C3 1.378(8) .
C2 C3 1.378(8) 18_545
C3 C4 1.385(11) .
C3 H3A 0.9300 .
C4 C5 1.385(11) .
C4 H4A 0.9300 .
C5 C4 1.385(11) 18_545
C5 C6 1.50(2) .
C6 C7 1.376(10) .
C6 C7 1.376(10) 18_545
C7 C8 1.393(12) .
C7 H7A 0.9300 .
C8 C9 1.365(10) .
C8 C10 1.492(12) .
C9 C8 1.365(10) 18_545
C10 C11 1.565(14) .
C10 C11 1.565(14) 14_556
C10 C8 1.492(12) 14_556
C13 C14 1.356(15) .
C13 H13A 0.9300 .
C14 C15 1.335(11) .
C14 C16 1.518(18) .
C15 O2 1.327(16) .
C15 C14 1.335(11) 27_565
O2 Cu2B 1.537(19) 25_667
O2 Cu2A 1.635(14) 25_667
C16 N3 1.587(18) .
C16 H16A 0.9300 .
N3 C17 1.581(18) .
N3 Cu2A 1.86(3) 25_667
N3 Cu2B 2.69(3) 25_667
C17 C17 1.462(19) 3_657
C17 Cu2A 2.89(3) 25_667
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
