#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/74/4107426.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_4107426
loop_
_publ_author_name
'Farid Nouar'
'Jarrod F. Eubank'
'Till Bousquet'
'Lukasz Wojtas'
'Michael J. Zaworotko'
'Mohamed Eddaoudi'
_publ_section_title
;
 Supermolecular Building Blocks (SBBs) for the Design and Synthesis of
 Highly Porous Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1021/ja710123s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C4.5 H1.5 Cu N2.16667 O6.571667'
_chemical_formula_weight         254.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 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                90.00
_cell_formula_units_Z            192
_cell_length_a                   44.358(8)
_cell_length_b                   44.358(8)
_cell_length_c                   44.358(8)
_cell_measurement_temperature    100(2)
_cell_volume                     87280(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'BRUKER SMART 1K CCD'
_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  0.1309
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            9092
_diffrn_reflns_theta_full        19.23
_diffrn_reflns_theta_max         19.23
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.930
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             24046
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1702
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.001
_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+354.2041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1265
_reflns_number_total             1702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710123s-file002.cif
_cod_data_source_block           fa1449s
_cod_original_cell_volume        87280(27)
_cod_original_formula_sum        'C4.50 H1.50 Cu N2.16667 O6.571667'
_cod_database_code               4107426
loop_
_symmetry_equiv_pos_as_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, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-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, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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 0.16894(3) 0.33106(3) 0.0000 0.0203(8) Uani 1 4 d S
Cu2 Cu 0.12661(3) 0.37339(3) 0.0000 0.0193(8) Uani 1 4 d S
Cu3 Cu 0.11602(10) 0.16931(9) 0.16931(9) 0.226(4) Uani 1 2 d S
O1 O 0.10815(14) 0.34819(15) 0.03115(13) 0.0340(18) Uani 1 1 d .
O2 O 0.14358(16) 0.31275(14) 0.03089(14) 0.0390(19) Uani 1 1 d .
C1 C 0.1190(2) 0.3238(3) 0.0405(2) 0.032(3) Uani 1 1 d .
C2 C 0.0789(2) 0.3224(3) 0.0789(2) 0.032(4) Uani 1 2 d S
H2 H 0.0710 0.3407 0.0710 0.038 Uiso 1 2 calc SR
C3 C 0.1036(2) 0.3090(2) 0.0657(2) 0.036(3) Uani 1 1 d .
C4 C 0.1142(2) 0.2817(3) 0.0754(2) 0.055(3) Uani 1 1 d .
H4 H 0.1302 0.2720 0.0651 0.066 Uiso 1 1 calc R
C5 C 0.1011(3) 0.2680(4) 0.1011(3) 0.073(6) Uani 1 2 d S
C6 C 0.1120(4) 0.2408(5) 0.1120(4) 0.095(8) Uani 1 2 d S
N1 N 0.1004(3) 0.2251(3) 0.1356(3) 0.159(8) Uani 1 1 d .
N2 N 0.1195(4) 0.2023(4) 0.1404(4) 0.203(11) Uani 1 1 d .
O11 O 0.2028(2) 0.2972(2) 0.0000 0.063(4) Uani 1 4 d S
O12 O 0.0929(2) 0.4071(2) 0.0000 0.084(6) Uani 1 4 d S
O13 O 0.1488(8) 0.1488(8) 0.1488(8) 0.26(3) Uani 1 6 d S
O14 O 0.0745(12) 0.1775(13) 0.1775(13) 0.14(2) Uiso 0.40 2 d SP
O15 O 0.0931(13) 0.1990(8) 0.1990(8) 0.159(18) Uiso 0.40 2 d SP
O16 O 0.0671(12) 0.1642(11) 0.1642(11) 0.133(17) Uiso 0.40 2 d SP
O17 O 0.0711(15) 0.1911(13) 0.1911(13) 0.071(19) Uiso 0.20 2 d SP
O21 O 0.0899(4) 0.5000 0.0000 0.057(6) Uiso 1 8 d S
O22 O 0.1409(12) 0.5000 0.0000 0.126(17) Uiso 0.64 8 d SP
O23 O 0.135(6) 0.228(5) 0.0000 0.19(9) Uiso 0.16 2 d SP
O24 O 0.1383(7) 0.1922(5) 0.1922(5) 0.085(11) Uiso 0.40 2 d SP
O25 O 0.2500 0.2500 0.0590(7) 0.085(9) Uiso 0.60 4 d SP
O26 O 0.2075(7) 0.2075(7) 0.0000 0.095(14) Uiso 0.40 4 d SP
O27 O 0.3325(18) 0.1675(18) 0.113(3) 0.08(4) Uiso 0.10 2 d SP
O28 O 0.1204(12) 0.3796(12) 0.1204(12) 0.11(3) Uiso 0.30 6 d SP
O29 O 0.149(3) 0.240(3) 0.0000 0.15(4) Uiso 0.20 2 d SP
N30 N 0.0624 0.4376 -0.0624 0.439 Uiso 1 6 d S
O30 O 0.0509 0.4146 -0.0509 0.451 Uiso 1 2 d S
O31 O 0.2023(13) 0.2394(13) 0.0000 0.075(17) Uiso 0.20 2 d SP
O32 O 0.2942(12) 0.2058(12) 0.0729(18) 0.11(2) Uiso 0.20 2 d SP
O33 O 0.2162(9) 0.2162(9) 0.0547(13) 0.19(2) Uiso 0.40 2 d SP
O34 O 0.0852(18) 0.4604(19) 0.0000 0.13(3) Uiso 0.20 2 d SP
O35 O 0.301(2) 0.199(2) 0.106(3) 0.22(5) Uiso 0.20 2 d SP
O36 O 0.150(2) 0.4891(17) -0.033(2) 0.10(3) Uiso 0.10 1 d P
O37 O 0.170(3) 0.5155(18) -0.0155(18) 0.23(7) Uiso 0.20 2 d SP
O38 O 0.070(2) 0.157(3) 0.070(2) 0.22(5) Uiso 0.20 2 d SP
O39 O -0.093(4) -0.093(4) 0.178(5) 0.20(9) Uiso 0.10 2 d SP
O40 O 0.147(3) 0.147(3) 0.0000 0.05(5) Uiso 0.08 4 d SP
O41 O 0.054(3) 0.231(4) 0.054(3) 0.28(7) Uiso 0.20 2 d SP
O42 O 0.2668(18) 0.2332(18) 0.037(3) 0.20(4) Uiso 0.20 2 d SP
O43 O 0.1001(19) 0.2079(18) -0.0375(18) 0.08(3) Uiso 0.10 1 d P
O44 O 0.3585(15) 0.1415(15) 0.127(2) 0.17(4) Uiso 0.20 2 d SP
O45 O 0.118(5) 0.231(5) 0.0000 0.25(9) Uiso 0.20 2 d SP
O46 O 0.262(5) 0.586(6) 0.0000 0.38(11) Uiso 0.20 2 d SP
O47 O 0.197(2) 0.548(2) 0.0000 0.17(4) Uiso 0.20 2 d SP
O50 O 0.062(2) 0.146(2) 0.146(2) 0.17(4) Uiso 0.20 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'
N N 0.0061 0.0033 '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
O2 Cu1 O2 89.3(4) 98 .
O2 Cu1 O2 167.0(4) 98 181
O2 Cu1 O2 89.2(4) . 181
O2 Cu1 O2 89.2(4) 98 86
O2 Cu1 O2 167.0(4) . 86
O2 Cu1 O2 89.3(4) 181 86
O2 Cu1 O11 96.5(2) 98 .
O2 Cu1 O11 96.5(2) . .
O2 Cu1 O11 96.5(2) 181 .
O2 Cu1 O11 96.5(2) 86 .
O2 Cu1 Cu2 83.5(2) 98 .
O2 Cu1 Cu2 83.5(2) . .
O2 Cu1 Cu2 83.5(2) 181 .
O2 Cu1 Cu2 83.5(2) 86 .
O11 Cu1 Cu2 180.0(4) . .
O1 Cu2 O1 89.8(4) 98 .
O1 Cu2 O1 167.6(4) 98 181
O1 Cu2 O1 88.8(4) . 181
O1 Cu2 O1 88.8(4) 98 86
O1 Cu2 O1 167.6(4) . 86
O1 Cu2 O1 89.8(4) 181 86
O1 Cu2 O12 96.2(2) 98 .
O1 Cu2 O12 96.2(2) . .
O1 Cu2 O12 96.2(2) 181 .
O1 Cu2 O12 96.2(2) 86 .
O1 Cu2 Cu1 83.8(2) 98 .
O1 Cu2 Cu1 83.8(2) . .
O1 Cu2 Cu1 83.8(2) 181 .
O1 Cu2 Cu1 83.8(2) 86 .
O12 Cu2 Cu1 180.0(3) . .
O24 Cu3 O14 109(3) . .
O24 Cu3 O13 97(2) . .
O14 Cu3 O13 154(3) . .
O24 Cu3 N2 84.3(7) . 115
O14 Cu3 N2 93.4(4) . 115
O13 Cu3 N2 89.0(4) . 115
O24 Cu3 N2 84.3(7) . .
O14 Cu3 N2 93.4(4) . .
N2 Cu3 N2 168.2(14) 115 .
O24 Cu3 O15 63(2) . .
O14 Cu3 O15 46(2) . .
O13 Cu3 O15 160(2) . .
N2 Cu3 O15 88.9(4) 115 .
N2 Cu3 O15 88.9(4) . .
O24 Cu3 O16 133(2) . .
O14 Cu3 O16 24(2) . .
O13 Cu3 O16 130(2) . .
N2 Cu3 O16 95.1(5) 115 .
N2 Cu3 O16 95.1(5) . .
O15 Cu3 O16 70(2) . .
O24 Cu3 O17 90(2) . .
O14 Cu3 O17 19(2) . .
O13 Cu3 O17 173(3) . .
N2 Cu3 O17 91.7(3) 115 .
N2 Cu3 O17 91.7(3) . .
O15 Cu3 O17 27.0(17) . .
O16 Cu3 O17 43(3) . .
C1 O1 Cu2 124.5(6) . .
C1 O2 Cu1 124.8(6) . .
O1 C1 O2 123.4(8) . .
O1 C1 C3 117.5(10) . .
O2 C1 C3 118.9(10) . .
C3 C2 C3 119.3(12) 120 .
C3 C2 H2 120.4 120 .
C3 C2 H2 120.4 . .
C4 C3 C2 121.4(9) . .
C4 C3 C1 118.6(10) . .
C2 C3 C1 120.0(9) . .
C3 C4 C5 119.6(10) . .
C3 C4 H4 120.2 . .
C5 C4 H4 120.2 . .
C6 C5 C4 120.7(7) . .
C6 C5 C4 120.7(7) . 120
C4 C5 C4 118.4(14) . 120
N1 C6 N1 108.6(15) 120 .
N2 N1 C6 105.6(10) . .
N2 N2 N1 109.8(6) 120 .
N2 N2 Cu3 121.4(3) 120 .
N1 N2 Cu3 128.3(8) . .
Cu3 O13 Cu3 118.9(6) 5 .
Cu3 O13 Cu3 118.9(6) 5 9
Cu3 O13 Cu3 118.9(6) . 9
O17 O14 O16 148(10) . .
O16 O14 O15 170(8) . .
O17 O14 Cu3 116(8) . .
O16 O14 Cu3 96(6) . .
O15 O14 Cu3 74(3) . .
O17 O15 Cu3 92(5) . .
O14 O15 Cu3 60(3) . .
O14 O16 O50 170(10) . .
O50 O16 O17 174(7) . .
O14 O16 Cu3 60(5) . .
O50 O16 Cu3 110(6) . .
O17 O16 Cu3 76(3) . .
O14 O17 O15 107(9) . .
O15 O17 O16 123(7) . .
O14 O17 O33 165(9) . 5
O15 O17 O33 88(6) . 5
O16 O17 O33 149(5) . 5
O14 O17 Cu3 45(6) . .
O15 O17 Cu3 61(4) . .
O16 O17 Cu3 61(3) . .
O33 O17 Cu3 149(5) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.950(6) 98
Cu1 O2 1.950(6) .
Cu1 O2 1.950(6) 181
Cu1 O2 1.950(6) 86
Cu1 O11 2.122(13) .
Cu1 Cu2 2.656(3) .
Cu2 O1 1.957(6) 98
Cu2 O1 1.957(6) .
Cu2 O1 1.957(6) 181
Cu2 O1 1.957(6) 86
Cu2 O12 2.112(12) .
Cu3 O24 1.74(3) .
Cu3 O14 1.91(5) .
Cu3 N2 1.954(11) 115
Cu3 N2 1.954(11) .
Cu3 O15 2.12(5) .
Cu3 O16 2.19(6) .
Cu3 O17 2.42(7) .
O1 C1 1.254(11) .
O2 C1 1.270(11) .
C1 C3 1.464(13) .
C2 C3 1.379(12) 120
C2 C3 1.379(12) .
C2 H2 0.9500 .
C3 C4 1.370(14) .
C4 C5 1.414(12) .
C4 H4 0.9500 .
C5 C6 1.39(2) .
C5 C4 1.414(12) 120
C6 N1 1.359(14) 120
C6 N1 1.359(14) .
N1 N2 1.334(13) .
N2 N2 1.31(2) 120
O14 O17 0.87(7) .
O14 O16 0.90(7) .
O14 O15 1.58(8) .
O15 O17 1.10(7) .
O16 O50 1.18(11) .
O16 O17 1.70(10) .
O17 O33 1.73(9) 5
O21 O34 1.77(8) 139_554
O21 O34 1.77(8) .
O21 O34 1.77(8) 99_565
O21 O34 1.77(8) 41
O22 O36 1.60(9) 139_554
O22 O36 1.60(9) 41
O22 O36 1.60(9) .
O22 O36 1.60(9) 44_554
O22 O36 1.60(9) 98
O22 O36 1.60(9) 4_565
O22 O36 1.60(9) 138
O22 O36 1.60(9) 99_565
O22 O37 1.60(13) .
O22 O37 1.60(13) 99_565
O22 O37 1.60(13) 98
O22 O37 1.60(13) 4_565
O23 O45 0.7(3) .
O23 O29 0.8(2) .
O25 O42 1.45(12) 74
O25 O42 1.45(12) .
O26 O31 1.44(6) .
O26 O31 1.44(6) 13
O27 O44 1.75(15) .
O28 O44 1.36(9) 74
O28 O44 1.36(9) 5
O28 O44 1.36(9) 35
O29 O45 1.4(2) .
O32 O35 1.54(13) .
O33 O17 1.73(9) 9
O36 O36 0.97(15) 99_565
O36 O37 1.19(11) 99_565
O36 O36 1.39(16) 139_554
O36 O37 1.66(9) .
O37 O36 1.19(11) 99_565
O37 O36 1.19(11) 44_554
O37 O37 1.37(16) 99_565
O37 O37 1.37(16) 98
O37 O36 1.66(9) 138
O38 O39 1.7(3) 10
O39 O38 1.7(3) 7
O44 O44 0.90(18) 58
O44 O44 0.90(18) 79
O44 O28 1.36(9) 74
O45 O46 1.5(2) 87_455
O46 O45 1.5(2) 183
