#------------------------------------------------------------------------------
#$Date: 2017-05-06 01:19:36 +0300 (Sat, 06 May 2017) $
#$Revision: 196493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/60/7056087.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_7056087
loop_
_publ_author_name
'Yang, Liu'
'Li, Xiao'
'Sun, Chun-Yi'
'Wu, Han'
'Wang, Chun-Gang'
'Su, Zhong-Min'
_publ_section_title
;
 A stable pillared-layer Cu(ii) metal--organic framework with magnetic
 properties for dye adsorption and separation
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              3661
_journal_paper_doi               10.1039/C7NJ00389G
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C86 H64 Cu4 N10 O19'
_chemical_formula_weight         1795.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-11-17 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.875(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.885(5)
_cell_length_b                   14.941(5)
_cell_length_c                   16.117(5)
_cell_measurement_reflns_used    1368
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.725
_cell_measurement_theta_min      2.625
_cell_volume                     3574(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0988
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9881
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.061
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       block
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.38(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0563
_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)+(0.0666P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3102
_reflns_number_total             4573
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj00389g2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7056087.cif.'
_cod_database_code               7056087
_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.
;
loop_
_space_group_symop_operation_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'
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
C1 C 0.7128(12) 0.1641(11) 0.2316(10) 0.068(3) Uani 1 1 d . U .
H1 H 0.6763 0.1363 0.1795 0.081 Uiso 1 1 calc R U .
C2 C 0.6806(11) 0.1803(10) 0.3012(10) 0.066(3) Uani 1 1 d . U .
H2 H 0.6211 0.1664 0.2931 0.079 Uiso 1 1 calc R U .
C3 C 0.7335(11) 0.2153(10) 0.3788(10) 0.067(2) Uani 1 1 d . U .
H3 H 0.7104 0.2241 0.4237 0.080 Uiso 1 1 calc R U .
C4 C 0.8242(11) 0.2390(11) 0.3938(10) 0.060(2) Uani 1 1 d . U .
C5 C 0.8552(10) 0.2287(10) 0.3222(9) 0.060(2) Uani 1 1 d . U .
C6 C 0.7997(10) 0.1900(9) 0.2419(9) 0.060(2) Uani 1 1 d . U .
H6 H 0.8212 0.1819 0.1958 0.072 Uiso 1 1 calc R U .
C7 C 0.9461(13) 0.2564(12) 0.3372(12) 0.061(2) Uani 1 1 d . U .
C8 C 0.9657(11) 0.3007(11) 0.4839(10) 0.068(3) Uani 1 1 d . U .
H8 H 1.0016 0.3265 0.5372 0.082 Uiso 1 1 calc R U .
C9 C 1.0020(11) 0.2882(10) 0.4155(9) 0.064(3) Uani 1 1 d . U .
H9 H 1.0619 0.3014 0.4247 0.077 Uiso 1 1 calc R U .
C10 C 0.8799(13) 0.2760(11) 0.4734(11) 0.061(2) Uani 1 1 d . U .
C11 C 0.7780(11) 0.3496(11) 0.5377(10) 0.072(3) Uani 1 1 d . U .
H11 H 0.7381 0.3759 0.4865 0.087 Uiso 1 1 calc R U .
C12 C 0.7773(11) 0.3575(11) 0.6220(10) 0.074(3) Uani 1 1 d . U .
H12 H 0.7382 0.3939 0.6381 0.089 Uiso 1 1 calc R U .
C13 C 0.8771(13) 0.2677(11) 0.6266(12) 0.062(3) Uani 1 1 d . U .
H13 H 0.9209 0.2234 0.6465 0.074 Uiso 1 1 calc R U .
C14 C 0.9468(13) 0.2914(10) 0.1853(11) 0.056(3) Uani 1 1 d . U .
H14 H 0.8990 0.3316 0.1690 0.067 Uiso 1 1 calc R U .
C15 C 1.0551(10) 0.2136(10) 0.1825(9) 0.058(3) Uani 1 1 d . U .
H15 H 1.0995 0.1900 0.1638 0.070 Uiso 1 1 calc R U .
C16 C 1.0459(10) 0.1952(10) 0.2615(9) 0.064(3) Uani 1 1 d . U .
H16 H 1.0796 0.1548 0.3043 0.077 Uiso 1 1 calc R U .
C17 C 0.7995(11) 0.1656(10) -0.0852(11) 0.036(2) Uani 1 1 d . U .
C18 C 0.7402(10) 0.0920(9) -0.0784(10) 0.036(2) Uani 1 1 d . U .
C19 C 0.6613(8) 0.0798(8) -0.1520(8) 0.041(2) Uani 1 1 d . U .
H19 H 0.6523 0.1125 -0.2036 0.050 Uiso 1 1 calc R U .
C20 C 0.5943(9) 0.0174(8) -0.1486(8) 0.040(2) Uani 1 1 d . U .
H20 H 0.5424 0.0100 -0.1984 0.049 Uiso 1 1 calc R U .
C21 C 0.6047(10) -0.0311(8) -0.0751(9) 0.034(2) Uani 1 1 d . U .
C22 C 0.6879(8) -0.0238(7) 0.0027(8) 0.039(2) Uani 1 1 d . U .
C23 C 0.7552(8) 0.0381(7) -0.0013(7) 0.0350(19) Uani 1 1 d . U .
C24 C 0.8374(8) 0.0437(8) 0.0739(8) 0.041(2) Uani 1 1 d . U .
H24 H 0.8817 0.0841 0.0734 0.050 Uiso 1 1 calc R U .
C25 C 0.8512(9) -0.0093(8) 0.1456(8) 0.046(2) Uani 1 1 d . U .
H25 H 0.9055 -0.0056 0.1931 0.056 Uiso 1 1 calc R U .
C26 C 0.7852(8) -0.0696(8) 0.1498(8) 0.044(2) Uani 1 1 d . U .
H26 H 0.7951 -0.1040 0.2004 0.052 Uiso 1 1 calc R U .
C27 C 0.7077(8) -0.0773(8) 0.0802(7) 0.041(2) Uani 1 1 d . U .
H27 H 0.6654 -0.1192 0.0829 0.050 Uiso 1 1 calc R U .
C28 C 0.7859(10) 0.4028(9) -0.1034(10) 0.035(2) Uani 1 1 d . U .
C29 C 0.7062(10) 0.4617(9) -0.1063(9) 0.036(2) Uani 1 1 d . U .
C30 C 0.6791(8) 0.5254(8) -0.1717(8) 0.036(2) Uani 1 1 d . U .
H30 H 0.7058 0.5277 -0.2145 0.043 Uiso 1 1 calc R U .
C31 C 0.6117(8) 0.5872(8) -0.1750(8) 0.036(2) Uani 1 1 d . U .
H31 H 0.5927 0.6286 -0.2211 0.043 Uiso 1 1 calc R U .
C32 C 0.5737(10) 0.5873(9) -0.1112(10) 0.033(2) Uani 1 1 d . U .
C33 C 0.5953(8) 0.5160(7) -0.0457(8) 0.036(2) Uani 1 1 d . U .
C34 C 0.6647(8) 0.4545(8) -0.0431(8) 0.036(2) Uani 1 1 d . U .
C35 C 0.6830(8) 0.3833(8) 0.0190(8) 0.040(2) Uani 1 1 d . U .
H35 H 0.7253 0.3401 0.0195 0.048 Uiso 1 1 calc R U .
C36 C 0.6406(9) 0.3773(9) 0.0766(9) 0.048(3) Uani 1 1 d . U .
H36 H 0.6568 0.3327 0.1197 0.057 Uiso 1 1 calc R U .
C37 C 0.5704(9) 0.4386(9) 0.0732(8) 0.046(2) Uani 1 1 d . U .
H37 H 0.5398 0.4327 0.1125 0.055 Uiso 1 1 calc R U .
C38 C 0.5489(8) 0.5046(8) 0.0131(8) 0.040(2) Uani 1 1 d . U .
H38 H 0.5024 0.5436 0.0102 0.048 Uiso 1 1 calc R U .
C39 C 1.0119(11) 0.1628(10) -0.1089(11) 0.035(2) Uani 1 1 d . U .
C40 C 1.0317(10) 0.4047(9) -0.0772(10) 0.035(2) Uani 1 1 d . U .
N1 N 0.8416(10) 0.3049(8) 0.6788(9) 0.042(3) Uani 1 1 d . . .
N2 N 0.8481(11) 0.2958(9) 0.5438(9) 0.070(5) Uani 1 1 d . . .
N3 N 0.9766(9) 0.2487(9) 0.2652(8) 0.056(4) Uani 1 1 d . . .
N4 N 0.9900(9) 0.2715(8) 0.1350(9) 0.042(3) Uani 1 1 d . . .
O1 O 0.8449(8) 0.2031(7) -0.0133(7) 0.0459(19) Uani 1 1 d . U .
O2 O 0.7988(8) 0.1885(7) -0.1623(7) 0.0421(19) Uani 1 1 d . U .
O3 O 1.0127(8) 0.1923(7) -0.0382(7) 0.044(2) Uani 1 1 d . U .
O4 O 0.9614(8) 0.1929(7) -0.1831(7) 0.044(2) Uani 1 1 d . U .
O5 O 0.8434(7) 0.3861(7) -0.0288(7) 0.0435(18) Uani 1 1 d . U .
O6 O 0.7865(7) 0.3744(7) -0.1768(7) 0.0397(18) Uani 1 1 d . U .
O7 O 1.0243(7) 0.3807(7) -0.0062(7) 0.044(2) Uani 1 1 d . U .
O8 O 0.9787(7) 0.3781(7) -0.1527(6) 0.042(2) Uani 1 1 d . U .
Cu1 Cu 0.87353(7) 0.28641(9) -0.18856(7) 0.0241(5) Uani 1 1 d . . .
Cu2 Cu 0.93931(8) 0.29042(9) -0.00509(8) 0.0273(5) Uani 1 1 d . . .
O1W O 0.9899(15) 0.4785(14) 0.6156(13) 0.077(4) Uani 0.5 1 d . U P
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'
Cu Cu 0.3201 1.2651 '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'
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
C6 C1 C2 119.0(15) . .
C6 C1 H1 120.5 . .
C2 C1 H1 120.5 . .
C3 C2 C1 121.7(17) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 121.2(15) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C10 C4 C3 122.1(16) . .
C10 C4 C5 120.2(17) . .
C3 C4 C5 117.5(14) . .
C6 C5 C4 120.6(15) . .
C6 C5 C7 122.4(14) . .
C4 C5 C7 116.9(15) . .
C1 C6 C5 119.9(14) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C9 C7 N3 119.6(18) . .
C9 C7 C5 123.2(17) . .
N3 C7 C5 117.2(15) . .
C10 C8 C9 122.0(16) . .
C10 C8 H8 119.0 . .
C9 C8 H8 119.0 . .
C7 C9 C8 117.2(17) . .
C7 C9 H9 121.4 . .
C8 C9 H9 121.4 . .
C8 C10 C4 120.2(17) . .
C8 C10 N2 117.8(16) . .
C4 C10 N2 121.8(17) . .
N2 C11 C12 106.1(13) . .
N2 C11 H11 126.9 . .
C12 C11 H11 126.9 . .
N1 C12 C11 110.5(15) . .
N1 C12 H12 124.7 . .
C11 C12 H12 124.7 . .
N1 C13 N2 116.4(15) . .
N1 C13 H13 121.8 . .
N2 C13 H13 121.8 . .
N4 C14 N3 114.2(15) . .
N4 C14 H14 122.9 . .
N3 C14 H14 122.9 . .
N4 C15 C16 110.0(14) . .
N4 C15 H15 125.0 . .
C16 C15 H15 125.0 . .
C15 C16 N3 106.1(13) . .
C15 C16 H16 126.9 . .
N3 C16 H16 126.9 . .
O1 C17 O2 125.1(15) . .
O1 C17 C18 115.8(14) . .
O2 C17 C18 119.0(14) . .
C19 C18 C23 119.1(12) . .
C19 C18 C17 115.9(13) . .
C23 C18 C17 124.9(12) . .
C18 C19 C20 120.5(11) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C21 C20 C19 121.6(11) . .
C21 C20 H20 119.2 . .
C19 C20 H20 119.2 . .
C20 C21 C22 120.1(12) . .
C20 C21 C40 118.3(12) . 3_445
C22 C21 C40 121.6(12) . 3_445
C27 C22 C23 117.9(10) . .
C27 C22 C21 123.9(11) . .
C23 C22 C21 118.0(10) . .
C18 C23 C22 120.5(11) . .
C18 C23 C24 121.5(11) . .
C22 C23 C24 118.0(10) . .
C25 C24 C23 120.6(11) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C24 C25 C26 121.4(11) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
C27 C26 C25 119.6(12) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C22 122.3(12) . .
C26 C27 H27 118.8 . .
C22 C27 H27 118.8 . .
O5 C28 O6 126.0(15) . .
O5 C28 C29 117.3(13) . .
O6 C28 C29 116.7(13) . .
C30 C29 C34 120.8(13) . .
C30 C29 C28 116.9(13) . .
C34 C29 C28 122.2(12) . .
C29 C30 C31 120.8(12) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 120.7(11) . .
C32 C31 H31 119.7 . .
C30 C31 H31 119.7 . .
C31 C32 C33 119.5(12) . .
C31 C32 C39 119.1(12) . 3_455
C33 C32 C39 121.3(13) . 3_455
C38 C33 C34 119.3(11) . .
C38 C33 C32 122.3(11) . .
C34 C33 C32 118.4(11) . .
C29 C34 C35 122.7(12) . .
C29 C34 C33 119.2(11) . .
C35 C34 C33 117.8(11) . .
C36 C35 C34 121.1(12) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 120.7(12) . .
C35 C36 H36 119.6 . .
C37 C36 H36 119.6 . .
C38 C37 C36 119.7(13) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
C37 C38 C33 121.2(12) . .
C37 C38 H38 119.4 . .
C33 C38 H38 119.4 . .
O3 C39 O4 123.3(16) . .
O3 C39 C32 120.3(14) . 3_545
O4 C39 C32 116.3(14) . 3_545
O7 C40 O8 122.8(15) . .
O7 C40 C21 119.3(13) . 3
O8 C40 C21 117.8(13) . 3
C13 N1 C12 102.0(14) . .
C13 N1 Cu1 128.5(12) . 1_556
C12 N1 Cu1 129.5(11) . 1_556
C13 N2 C11 104.3(14) . .
C13 N2 C10 130.1(15) . .
C11 N2 C10 125.6(13) . .
C14 N3 C16 104.0(13) . .
C14 N3 C7 129.4(15) . .
C16 N3 C7 126.6(13) . .
C14 N4 C15 105.4(13) . .
C14 N4 Cu2 124.1(12) . .
C15 N4 Cu2 127.4(10) . .
C17 O1 Cu2 122.3(11) . .
C17 O2 Cu1 126.4(10) . .
C39 O3 Cu2 133.0(11) . .
C39 O4 Cu1 120.0(11) . .
C28 O5 Cu2 124.5(10) . .
C28 O6 Cu1 123.9(10) . .
C40 O7 Cu2 120.7(10) . .
C40 O8 Cu1 131.7(10) . .
O4 Cu1 O6 171.7(5) . .
O4 Cu1 O2 86.4(4) . .
O6 Cu1 O2 88.7(5) . .
O4 Cu1 N1 92.9(5) . 1_554
O6 Cu1 N1 95.2(5) . 1_554
O2 Cu1 N1 112.0(5) . 1_554
O4 Cu1 O8 88.2(5) . .
O6 Cu1 O8 93.2(4) . .
O2 Cu1 O8 153.3(4) . .
N1 Cu1 O8 94.4(5) 1_554 .
O4 Cu1 Cu2 88.6(3) . .
O6 Cu1 Cu2 83.9(3) . .
O2 Cu1 Cu2 79.5(3) . .
N1 Cu1 Cu2 168.5(4) 1_554 .
O8 Cu1 Cu2 74.2(3) . .
O7 Cu2 O1 174.9(5) . .
O7 Cu2 O5 89.2(4) . .
O1 Cu2 O5 87.2(5) . .
O7 Cu2 O3 91.9(5) . .
O1 Cu2 O3 89.9(4) . .
O5 Cu2 O3 155.8(4) . .
O7 Cu2 N4 95.9(5) . .
O1 Cu2 N4 88.5(5) . .
O5 Cu2 N4 105.6(5) . .
O3 Cu2 N4 98.4(5) . .
O7 Cu2 Cu1 90.3(3) . .
O1 Cu2 Cu1 85.7(3) . .
O5 Cu2 Cu1 80.8(3) . .
O3 Cu2 Cu1 74.9(3) . .
N4 Cu2 Cu1 171.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.39(2) .
C1 C2 1.41(2) .
C1 H1 0.9300 .
C2 C3 1.34(2) .
C2 H2 0.9300 .
C3 C4 1.42(2) .
C3 H3 0.9300 .
C4 C10 1.39(2) .
C4 C5 1.41(2) .
C5 C6 1.404(19) .
C5 C7 1.44(2) .
C6 H6 0.9300 .
C7 C9 1.34(2) .
C7 N3 1.41(2) .
C8 C10 1.36(2) .
C8 C9 1.43(2) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 N2 1.43(2) .
C11 N2 1.35(2) .
C11 C12 1.37(2) .
C11 H11 0.9300 .
C12 N1 1.353(18) .
C12 H12 0.9300 .
C13 N1 1.29(2) .
C13 N2 1.31(2) .
C13 H13 0.9300 .
C14 N4 1.27(2) .
C14 N3 1.36(2) .
C14 H14 0.9300 .
C15 N4 1.356(17) .
C15 C16 1.359(19) .
C15 H15 0.9300 .
C16 N3 1.380(18) .
C16 H16 0.9300 .
C17 O1 1.258(17) .
C17 O2 1.285(18) .
C17 C18 1.476(19) .
C18 C19 1.397(18) .
C18 C23 1.427(17) .
C19 C20 1.430(16) .
C19 H19 0.9300 .
C20 C21 1.349(17) .
C20 H20 0.9300 .
C21 C22 1.467(17) .
C21 C40 1.495(19) 3_445
C22 C27 1.422(15) .
C22 C23 1.431(15) .
C23 C24 1.434(15) .
C24 C25 1.352(16) .
C24 H24 0.9300 .
C25 C26 1.402(16) .
C25 H25 0.9300 .
C26 C27 1.342(15) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O5 1.248(16) .
C28 O6 1.260(17) .
C28 C29 1.53(2) .
C29 C30 1.371(16) .
C29 C34 1.400(19) .
C30 C31 1.400(15) .
C30 H30 0.9300 .
C31 C32 1.365(18) .
C31 H31 0.9300 .
C32 C33 1.451(17) .
C32 C39 1.505(19) 3_455
C33 C38 1.402(17) .
C33 C34 1.424(16) .
C34 C35 1.418(16) .
C35 C36 1.330(17) .
C35 H35 0.9300 .
C36 C37 1.427(17) .
C36 H36 0.9300 .
C37 C38 1.339(17) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 O3 1.218(17) .
C39 O4 1.262(17) .
C39 C32 1.505(19) 3_545
C40 O7 1.245(17) .
C40 O8 1.272(16) .
C40 C21 1.495(19) 3
N1 Cu1 2.032(14) 1_556
N4 Cu2 2.129(13) .
O1 Cu2 1.956(11) .
O2 Cu1 2.021(11) .
O3 Cu2 2.058(11) .
O4 Cu1 1.955(11) .
O5 Cu2 2.024(10) .
O6 Cu1 1.965(11) .
O7 Cu2 1.912(10) .
O8 Cu1 2.077(10) .
Cu1 N1 2.032(14) 1_554
Cu1 Cu2 2.7636(17) .
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
C6 C1 C2 C3 -4(2) . .
C1 C2 C3 C4 1(2) . .
C2 C3 C4 C10 179.5(15) . .
C2 C3 C4 C5 3(2) . .
C10 C4 C5 C6 179.0(14) . .
C3 C4 C5 C6 -5(2) . .
C10 C4 C5 C7 1(2) . .
C3 C4 C5 C7 177.6(14) . .
C2 C1 C6 C5 2(2) . .
C4 C5 C6 C1 2(2) . .
C7 C5 C6 C1 179.5(15) . .
C6 C5 C7 C9 -175.5(14) . .
C4 C5 C7 C9 2(2) . .
C6 C5 C7 N3 4(2) . .
C4 C5 C7 N3 -178.2(14) . .
N3 C7 C9 C8 175.5(14) . .
C5 C7 C9 C8 -5(2) . .
C10 C8 C9 C7 4(2) . .
C9 C8 C10 C4 -1(3) . .
C9 C8 C10 N2 -176.6(13) . .
C3 C4 C10 C8 -177.8(15) . .
C5 C4 C10 C8 -2(2) . .
C3 C4 C10 N2 -3(2) . .
C5 C4 C10 N2 173.6(14) . .
N2 C11 C12 N1 -4(2) . .
N4 C15 C16 N3 -4.3(18) . .
O1 C17 C18 C19 149.4(14) . .
O2 C17 C18 C19 -28(2) . .
O1 C17 C18 C23 -26(2) . .
O2 C17 C18 C23 156.0(14) . .
C23 C18 C19 C20 3(2) . .
C17 C18 C19 C20 -172.9(13) . .
C18 C19 C20 C21 0(2) . .
C19 C20 C21 C22 -3(2) . .
C19 C20 C21 C40 -179.7(12) . 3_445
C20 C21 C22 C27 -174.8(13) . .
C40 C21 C22 C27 2(2) 3_445 .
C20 C21 C22 C23 2.2(19) . .
C40 C21 C22 C23 178.8(12) 3_445 .
C19 C18 C23 C22 -3.9(19) . .
C17 C18 C23 C22 171.9(13) . .
C19 C18 C23 C24 175.9(13) . .
C17 C18 C23 C24 -8(2) . .
C27 C22 C23 C18 178.4(12) . .
C21 C22 C23 C18 1.3(18) . .
C27 C22 C23 C24 -1.4(17) . .
C21 C22 C23 C24 -178.6(12) . .
C18 C23 C24 C25 -178.7(13) . .
C22 C23 C24 C25 1.2(18) . .
C23 C24 C25 C26 -2(2) . .
C24 C25 C26 C27 2(2) . .
C25 C26 C27 C22 -2(2) . .
C23 C22 C27 C26 2.2(19) . .
C21 C22 C27 C26 179.1(14) . .
O5 C28 C29 C30 138.4(14) . .
O6 C28 C29 C30 -42.6(19) . .
O5 C28 C29 C34 -39(2) . .
O6 C28 C29 C34 140.2(14) . .
C34 C29 C30 C31 3(2) . .
C28 C29 C30 C31 -174.7(11) . .
C29 C30 C31 C32 2(2) . .
C30 C31 C32 C33 -8(2) . .
C30 C31 C32 C39 170.9(11) . 3_455
C31 C32 C33 C38 -170.3(13) . .
C39 C32 C33 C38 11(2) 3_455 .
C31 C32 C33 C34 8(2) . .
C39 C32 C33 C34 -170.4(12) 3_455 .
C30 C29 C34 C35 172.3(12) . .
C28 C29 C34 C35 -11(2) . .
C30 C29 C34 C33 -2(2) . .
C28 C29 C34 C33 175.3(11) . .
C38 C33 C34 C29 175.1(12) . .
C32 C33 C34 C29 -3.4(18) . .
C38 C33 C34 C35 0.7(17) . .
C32 C33 C34 C35 -177.8(12) . .
C29 C34 C35 C36 -178.2(13) . .
C33 C34 C35 C36 -4.1(18) . .
C34 C35 C36 C37 5(2) . .
C35 C36 C37 C38 -2(2) . .
C36 C37 C38 C33 -1(2) . .
C34 C33 C38 C37 1.9(19) . .
C32 C33 C38 C37 -179.6(13) . .
N2 C13 N1 C12 5(2) . .
N2 C13 N1 Cu1 -175.6(13) . 1_556
C11 C12 N1 C13 0(2) . .
C11 C12 N1 Cu1 -179.4(12) . 1_556
N1 C13 N2 C11 -8(2) . .
N1 C13 N2 C10 172.3(18) . .
C12 C11 N2 C13 7(2) . .
C12 C11 N2 C10 -173.4(17) . .
C8 C10 N2 C13 -62(3) . .
C4 C10 N2 C13 122(2) . .
C8 C10 N2 C11 118(2) . .
C4 C10 N2 C11 -57(3) . .
N4 C14 N3 C16 -1.0(19) . .
N4 C14 N3 C7 178.3(18) . .
C15 C16 N3 C14 3.2(17) . .
C15 C16 N3 C7 -176.2(16) . .
C9 C7 N3 C14 -117(2) . .
C5 C7 N3 C14 64(2) . .
C9 C7 N3 C16 63(2) . .
C5 C7 N3 C16 -116.9(18) . .
N3 C14 N4 C15 -1.6(19) . .
N3 C14 N4 Cu2 159.6(11) . .
C16 C15 N4 C14 3.7(18) . .
C16 C15 N4 Cu2 -156.7(11) . .
O2 C17 O1 Cu2 -11(2) . .
C18 C17 O1 Cu2 171.5(9) . .
O1 C17 O2 Cu1 3(2) . .
C18 C17 O2 Cu1 -179.9(9) . .
O4 C39 O3 Cu2 2(3) . .
C32 C39 O3 Cu2 -178.3(10) 3_545 .
O3 C39 O4 Cu1 -4(2) . .
C32 C39 O4 Cu1 176.6(9) 3_545 .
O6 C28 O5 Cu2 -12(2) . .
C29 C28 O5 Cu2 166.5(9) . .
O5 C28 O6 Cu1 6(2) . .
C29 C28 O6 Cu1 -172.4(9) . .
O8 C40 O7 Cu2 7(2) . .
C21 C40 O7 Cu2 -174.1(9) 3 .
O7 C40 O8 Cu1 -5(2) . .
C21 C40 O8 Cu1 176.6(9) 3 .
