#------------------------------------------------------------------------------
#$Date: 2017-08-03 05:20:19 +0300 (Thu, 03 Aug 2017) $
#$Revision: 199484 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043893.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_7043893
loop_
_publ_author_name
'Wang, Peng'
'Chen, Kai'
'Liu, Qing'
'Wang, Huai-Wei'
'Azam, Mohammad'
'Al-Resayes, Saud I'
'Lu, Yi'
'Sun, Wei-Yin'
_publ_section_title
;
 Fine tuning catalytic and sorption properties of metal-organic frameworks
 via in situ ligand exchange
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02231J
_journal_year                    2017
_chemical_formula_moiety         'C52 H36 Cu3 N2 O17, 8(C3 H7 N O)'
_chemical_formula_sum            'C152 H184 Cu6 N20 O50'
_chemical_formula_weight         3472.42
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-15 deposited with the CCDC.
2017-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.627(2)
_cell_length_b                   19.627
_cell_length_c                   60.175(6)
_cell_measurement_reflns_used    2658
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.24
_cell_measurement_theta_min      2.18
_cell_volume                     23181(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1750
_diffrn_reflns_av_unetI/netI     0.0745
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            66775
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.452
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    0.995
_exptl_crystal_description       block
_exptl_crystal_F_000             7240
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5808
_refine_ls_number_restraints     329
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1863
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2920
_reflns_number_total             5808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt02231j2.cif
_cod_data_source_block           swy5
_cod_original_cell_volume        23181(5)
_cod_database_code               7043893
_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   0.794
_shelx_estimated_absorpt_t_max   0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z'
'-x, y+1/2, -z'
'-y+1/4, -x+1/4, -z+3/4'
'y+1/4, x+3/4, -z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-y+1/4, x+3/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1, -z+1/2'
'-y+3/4, -x+3/4, -z+5/4'
'y+3/4, x+5/4, -z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-y+3/4, x+5/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'-x, y, z'
'x, -y-1/2, z'
'y-1/4, x-1/4, z-3/4'
'-y-1/4, -x-3/4, z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'y-1/4, -x-3/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y, z+1/2'
'y+1/4, x+1/4, z-1/4'
'-y+1/4, -x-1/4, z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'y+1/4, -x-1/4, -z+1/4'
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 0.18392(4) 0.7500 0.24719(2) 0.0535(3) Uani 1 2 d S T P B .
Cu2 Cu 0.0000 0.2500 0.35314(2) 0.0508(3) Uani 1 4 d S T P . .
O1 O 0.29993(17) 0.68079(18) 0.27541(5) 0.0720(10) Uani 1 1 d . U . . .
O2 O 0.18764(17) 0.68021(18) 0.27055(5) 0.0725(10) Uani 1 1 d . U . . .
O3 O 0.0000 0.2500 0.31711(12) 0.131(4) Uani 1 4 d S T P . .
H3A H 0.0265 0.2765 0.3101 0.158 Uiso 0.25 1 d R U P . .
H3B H -0.0265 0.2235 0.3101 0.158 Uiso 0.25 1 d R U P . .
O4 O 0.07031(16) 0.32066(17) 0.35657(5) 0.0700(9) Uani 1 1 d . U . . .
O5A O 0.0000 0.7500 0.1839(3) 0.173(5) Uani 0.5 4 d DS TU P . .
O6A O 0.1025(4) 0.7500 0.1657(4) 0.223(9) Uani 0.25 2 d DS TU P . .
O5B O 0.0000 0.7500 0.3056(3) 0.162(5) Uani 0.5 4 d DS TU P . .
C16B C -0.0657(7) 0.7500 0.3380(4) 0.196(7) Uani 0.25 2 d DS TU P . .
H16G H -0.0600 0.7500 0.3538 0.295 Uiso 0.25 2 d R U P B .
H16H H -0.0905 0.7899 0.3335 0.295 Uiso 0.125 1 d R U P . .
H16I H -0.0905 0.7101 0.3335 0.295 Uiso 0.125 1 d R U P . .
O5C O 0.0000 0.5555(7) 0.2419(3) 0.200(5) Uani 0.5 2 d DS TU P A 2
O6C O 0.0854(13) 0.4857(14) 0.2305(5) 0.253(9) Uani 0.25 1 d D U P A 2
N1 N 0.0719(3) 0.7500 0.24497(13) 0.0979(18) Uani 1 2 d S TU P . .
C1 C 0.2402(3) 0.6607(3) 0.28014(8) 0.0671(13) Uani 1 1 d . U . . .
C2 C 0.2319(3) 0.6141(3) 0.29902(8) 0.0731(13) Uani 1 1 d . U . . .
C3 C 0.1693(3) 0.5892(3) 0.30492(9) 0.0893(16) Uani 1 1 d . U . . .
H3 H 0.1317 0.6002 0.2962 0.107 Uiso 1 1 calc R U . . .
C4 C 0.2885(3) 0.5928(3) 0.31159(9) 0.0870(16) Uani 1 1 d . U . . .
H4 H 0.3321 0.6068 0.3077 0.104 Uiso 1 1 calc R U . . .
C5 C 0.1602(3) 0.5481(3) 0.32335(9) 0.0921(17) Uani 1 1 d . U . . .
H5 H 0.1165 0.5344 0.3273 0.111 Uiso 1 1 calc R U . . .
C6 C 0.2787(3) 0.5505(3) 0.32990(9) 0.0917(17) Uani 1 1 d . U . . .
H6 H 0.3162 0.5375 0.3383 0.110 Uiso 1 1 calc R U . . .
C7 C 0.2147(3) 0.5275(3) 0.33583(9) 0.0812(15) Uani 1 1 d . U . . .
C8 C 0.2048(3) 0.4838(3) 0.35578(8) 0.0794(14) Uani 1 1 d . U . . .
C9 C 0.2443(3) 0.4943(3) 0.3750 0.085(2) Uani 1 2 d S TU P . .
H9 H 0.2779 0.5279 0.3750 0.103 Uiso 1 2 calc R U P . .
C10 C 0.1565(3) 0.4326(3) 0.35626(8) 0.0744(14) Uani 1 1 d . U . . .
H10 H 0.1314 0.4236 0.3435 0.089 Uiso 1 1 calc R U . . .
C11 C 0.1444(2) 0.3944(2) 0.3750 0.0681(17) Uani 1 2 d S TU P . .
C12 C 0.0909(2) 0.3409(2) 0.3750 0.0626(16) Uani 1 2 d S TU P . .
C13A C 0.0362(8) 0.7500 0.2266(3) 0.1004(19) Uani 0.5 2 d DS TU P B 1
H13A H 0.0602 0.7500 0.2127 0.120 Uiso 0.25 2 d R U P B 2
C14A C 0.0475(13) 0.7500 0.2020(3) 0.140(5) Uani 0.25 2 d DS TU P B 1
H14A H 0.0761 0.7894 0.1993 0.168 Uiso 0.125 1 d R U P B 1
H14B H 0.0761 0.7106 0.1993 0.168 Uiso 0.125 1 d R U P B 1
C15A C 0.0376(10) 0.7500 0.1640(4) 0.186(6) Uani 0.25 2 d DS TU P B 1
C16A C 0.0000 0.7500 0.1447(3) 0.192(7) Uani 0.5 4 d DS TU P B 1
H16A H 0.0212 0.7797 0.1341 0.289 Uiso 0.125 1 d R U P B 1
H16B H -0.0454 0.7657 0.1477 0.289 Uiso 0.125 1 d R U P B 1
H16C H 0.0000 0.7046 0.1388 0.289 Uiso 0.25 2 d R U P B 1
C13B C 0.0348(8) 0.7500 0.2665(3) 0.1000(19) Uani 0.5 2 d DS TU P B 1
H13B H 0.0595 0.7500 0.2803 0.120 Uiso 0.25 2 d R U P B 2
C14B C 0.0559(10) 0.7500 0.2904(3) 0.131(4) Uani 0.25 2 d DS TU P B 1
H14C H 0.0836 0.7100 0.2932 0.157 Uiso 0.125 1 d R U P B 1
H14D H 0.0836 0.7900 0.2932 0.157 Uiso 0.125 1 d R U P B 1
C15B C 0.0000 0.7500 0.3276(3) 0.187(6) Uani 0.5 4 d DS TU P B 1
O6B O 0.0553(8) 0.7500 0.3388(4) 0.203(7) Uani 0.25 2 d DS TU P B 1
C13C C 0.0409(6) 0.6956(7) 0.2445(2) 0.1013(19) Uani 0.5 1 d D U P A 2
H13C H 0.0667 0.6541 0.2442 0.122 Uiso 0.25 1 d R U P A 1
C14C C 0.0203(4) 0.6244(7) 0.24322(18) 0.168(5) Uani 0.25 1 d D U P A 2
H14E H 0.0645 0.6119 0.2372 0.202 Uiso 0.25 1 d R U P A 2
H14F H 0.0254 0.6202 0.2592 0.202 Uiso 0.25 1 d R U P A 2
C15C C 0.0637(13) 0.5225(13) 0.2467(4) 0.211(6) Uani 0.25 1 d D U P A 2
C16C C 0.0543(18) 0.4891(16) 0.2688(4) 0.221(9) Uani 0.25 1 d D U P A 2
H16D H 0.0854 0.4515 0.2698 0.331 Uiso 0.25 1 d R U P A 2
H16E H 0.0126 0.4777 0.2763 0.331 Uiso 0.25 1 d R U P A 2
H16F H 0.0742 0.5286 0.2757 0.331 Uiso 0.25 1 d R U P A 2
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
O1 Cu1 O1 88.4(2) 12_545 25_565
O1 Cu1 O2 168.47(15) 12_545 20_575
O1 Cu1 O2 90.40(15) 25_565 20_575
O1 Cu1 O2 90.41(15) 12_545 .
O1 Cu1 O2 168.48(15) 25_565 .
O2 Cu1 O2 88.4(2) 20_575 .
O1 Cu1 N1 96.90(17) 12_545 .
O1 Cu1 N1 96.90(17) 25_565 .
O2 Cu1 N1 94.62(17) 20_575 .
O2 Cu1 N1 94.62(18) . .
O1 Cu1 Cu1 85.92(10) 12_545 25_565
O1 Cu1 Cu1 85.92(10) 25_565 25_565
O2 Cu1 Cu1 82.56(10) 20_575 25_565
O2 Cu1 Cu1 82.56(10) . 25_565
N1 Cu1 Cu1 176.1(2) . 25_565
O4 Cu2 O4 167.96(18) . 2
O4 Cu2 O4 89.6(2) . 20_565
O4 Cu2 O4 89.1(2) 2 20_565
O4 Cu2 O4 89.1(2) . 19
O4 Cu2 O4 89.6(2) 2 19
O4 Cu2 O4 167.96(18) 20_565 19
O4 Cu2 O3 96.02(9) . .
O4 Cu2 O3 96.02(9) 2 .
O4 Cu2 O3 96.02(9) 20_565 .
O4 Cu2 O3 96.02(9) 19 .
O4 Cu2 Cu2 83.98(9) . 5
O4 Cu2 Cu2 83.98(9) 2 5
O4 Cu2 Cu2 83.98(9) 20_565 5
O4 Cu2 Cu2 83.98(9) 19 5
O3 Cu2 Cu2 180.0 . 5
C1 O1 Cu1 121.5(3) . 25_565
C1 O2 Cu1 125.3(3) . .
Cu2 O3 H3A 120.0 . .
Cu2 O3 H3B 120.0 . .
H3A O3 H3B 120.0 . .
C12 O4 Cu2 123.1(4) . .
C15A O5A C15A 63.3(19) 2_565 .
C15A O5A C14A 171.2(17) 2_565 .
C15A O5A C14A 107.9(15) . .
C15A O5A C14A 107.9(15) 2_565 2_565
C15A O5A C14A 171.2(17) . 2_565
C14A O5A C14A 81(3) . 2_565
C15B O5B C14B 129.9(11) . .
C15B O5B C14B 129.9(11) . 2_565
C14B O5B C14B 100(2) . 2_565
O6B C16B C15B 40(5) 2_565 .
O6B C16B H16G 68.9 2_565 .
C15B C16B H16G 109.1 . .
O6B C16B H16H 124.0 2_565 .
C15B C16B H16H 109.6 . .
H16G C16B H16H 109.5 . .
O6B C16B H16I 124.0 2_565 .
C15B C16B H16I 109.6 . .
H16G C16B H16I 109.5 . .
H16H C16B H16I 109.5 . .
C14C O5C C14C 32.8(6) . 19
C14C O5C C15C 100.1(13) . .
C14C O5C C15C 131.8(13) 19 .
C14C O5C C15C 131.8(13) . 19
C14C O5C C15C 100.1(13) 19 19
C15C O5C C15C 121(2) . 19
C13C N1 C13C 120.4(13) . 20_575
C13A N1 C13B 118.2(11) . .
C13C N1 Cu1 119.8(6) . .
C13C N1 Cu1 119.8(7) 20_575 .
C13A N1 Cu1 125.9(9) . .
C13B N1 Cu1 115.9(7) . .
O2 C1 O1 124.6(5) . .
O2 C1 C2 117.4(5) . .
O1 C1 C2 117.9(5) . .
C3 C2 C4 117.6(5) . .
C3 C2 C1 121.4(5) . .
C4 C2 C1 121.0(5) . .
C2 C3 C5 122.1(5) . .
C2 C3 H3 118.9 . .
C5 C3 H3 118.9 . .
C6 C4 C2 119.6(5) . .
C6 C4 H4 120.2 . .
C2 C4 H4 120.2 . .
C7 C5 C3 120.8(6) . .
C7 C5 H5 119.6 . .
C3 C5 H5 119.6 . .
C7 C6 C4 121.6(5) . .
C7 C6 H6 119.2 . .
C4 C6 H6 119.2 . .
C5 C7 C6 118.2(5) . .
C5 C7 C8 120.7(5) . .
C6 C7 C8 121.0(5) . .
C10 C8 C9 117.9(5) . .
C10 C8 C7 121.7(5) . .
C9 C8 C7 120.4(5) . .
C8 C9 C8 120.8(7) 14_445 .
C8 C9 H9 119.6 14_445 .
C8 C9 H9 119.6 . .
C11 C10 C8 122.2(5) . .
C11 C10 H10 118.9 . .
C8 C10 H10 118.9 . .
C10 C11 C10 118.9(7) 14_445 .
C10 C11 C12 120.6(3) 14_445 .
C10 C11 C12 120.6(3) . .
O4 C12 O4 125.8(6) 14_445 .
O4 C12 C11 117.1(3) 14_445 .
O4 C12 C11 117.1(3) . .
N1 C13A C13A 122.4(8) . 2_565
N1 C13A C14A 139.1(15) . .
C13A C13A C14A 98.5(12) 2_565 .
O5A C14A C13A 131(2) . .
O5A C14A C14A 49.6(13) . 2_565
C13A C14A C14A 81.5(12) . 2_565
O5A C14A H14A 104.4 . .
C13A C14A H14A 104.5 . .
C14A C14A H14A 125.4 2_565 .
O5A C14A H14B 104.4 . .
C13A C14A H14B 104.5 . .
C14A C14A H14B 125.4 2_565 .
H14A C14A H14B 105.8 . .
O6A C15A C16A 126.9(16) . .
O6A C15A O5A 117.1(18) . .
C16A C15A O5A 115.9(14) . .
O6A C15A C15A 175.4(11) . 2_565
C16A C15A C15A 57.6(8) . 2_565
O5A C15A C15A 58.3(9) . 2_565
C15A C16A C15A 64.8(15) . 2_565
C15A C16A H16A 109.4 . .
C15A C16A H16A 142.6 2_565 .
C15A C16A H16B 109.6 . .
C15A C16A H16B 48.9 2_565 .
H16A C16A H16B 109.5 . .
C15A C16A H16C 108.2 . .
C15A C16A H16C 108.2 2_565 .
H16A C16A H16C 108.5 . .
H16B C16A H16C 111.7 . .
C13B C13B N1 119.4(7) 2_565 .
C13B C13B C14B 106.0(9) 2_565 .
N1 C13B C14B 134.6(13) . .
O5B C14B C13B 113.8(18) . .
O5B C14B H14C 108.5 . .
C13B C14B H14C 108.9 . .
O5B C14B H14D 108.5 . .
C13B C14B H14D 108.9 . .
H14C C14B H14D 107.9 . .
O6B C15B O6B 116(2) . 2_565
O6B C15B O5B 121.8(10) . .
O6B C15B O5B 121.8(10) 2_565 .
O6B C15B C16B 122.4(11) . .
O6B C15B C16B 6.1(16) 2_565 .
O5B C15B C16B 115.8(9) . .
O6B C15B C16B 6.1(16) . 2_565
O6B C15B C16B 122.4(11) 2_565 2_565
O5B C15B C16B 115.8(9) . 2_565
C16B C15B C16B 128.5(19) . 2_565
C16B O6B C15B 134(7) 2_565 .
N1 C13C C14C 166.2(9) . .
N1 C13C C13C 119.7(6) . 19
C14C C13C C13C 73.9(3) . 19
N1 C13C C14C 169.0(11) . 19
C14C C13C C14C 24.6(3) . 19
C13C C13C C14C 49.4(5) 19 19
C14C C14C O5C 73.6(3) 19 .
C14C C14C C13C 106.1(3) 19 .
O5C C14C C13C 179.6(5) . .
C14C C14C C13C 49.4(5) 19 19
O5C C14C C13C 123.0(8) . 19
C13C C14C C13C 56.7(7) . 19
C14C C14C H14E 153.3 19 .
O5C C14C H14E 89.3 . .
C13C C14C H14E 90.9 . .
C13C C14C H14E 142.1 19 .
C14C C14C H14F 95.9 19 .
O5C C14C H14F 90.2 . .
C13C C14C H14F 90.1 . .
C13C C14C H14F 95.2 19 .
H14E C14C H14F 104.7 . .
O6C C15C O5C 112.9(17) . .
O6C C15C C16C 118.1(16) . .
O5C C15C C16C 105.6(13) . .
C15C C16C H16D 108.3 . .
C15C C16C H16E 128.7 . .
H16D C16C H16E 109.5 . .
C15C C16C H16F 88.8 . .
H16D C16C H16F 109.5 . .
H16E C16C H16F 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 1.948(3) 12_545
Cu1 O1 1.948(3) 25_565
Cu1 O2 1.964(3) 20_575
Cu1 O2 1.964(3) .
Cu1 N1 2.202(7) .
Cu1 Cu1 2.6160(15) 25_565
Cu2 O4 1.967(3) .
Cu2 O4 1.967(3) 2
Cu2 O4 1.967(3) 20_565
Cu2 O4 1.967(3) 19
Cu2 O3 2.168(7) .
Cu2 Cu2 2.6305(19) 5
O1 C1 1.270(5) .
O1 Cu1 1.948(3) 25_565
O2 C1 1.242(5) .
O3 H3A 0.8499 .
O3 H3B 0.8499 .
O4 C12 1.246(4) .
O5A C15A 1.404(17) 2_565
O5A C15A 1.404(17) .
O5A C14A 1.436(10) .
O5A C14A 1.436(10) 2_565
O6A C15A 1.278(19) .
O5B C15B 1.327(13) .
O5B C14B 1.428(10) .
O5B C14B 1.429(10) 2_565
C16B O6B 0.21(3) 2_565
C16B C15B 1.431(9) .
C16B H16G 0.9598 .
C16B H16H 0.9602 .
C16B H16I 0.9602 .
O5C C14C 1.412(9) .
O5C C14C 1.412(9) 19
O5C C15C 1.439(18) .
O5C C15C 1.439(18) 19
O6C C15C 1.285(18) .
N1 C13C 1.230(12) .
N1 C13C 1.230(12) 20_575
N1 C13A 1.309(18) .
N1 C13B 1.486(18) .
C1 C2 1.468(7) .
C2 C3 1.370(7) .
C2 C4 1.407(7) .
C3 C5 1.382(7) .
C3 H3 0.9300 .
C4 C6 1.392(7) .
C4 H4 0.9300 .
C5 C7 1.369(7) .
C5 H5 0.9300 .
C6 C7 1.383(8) .
C6 H6 0.9300 .
C7 C8 1.488(7) .
C8 C10 1.382(7) .
C8 C9 1.408(6) .
C9 C8 1.408(6) 14_445
C9 H9 0.9300 .
C10 C11 1.375(6) .
C10 H10 0.9300 .
C11 C10 1.375(6) 14_445
C11 C12 1.483(9) .
C12 O4 1.246(4) 14_445
C13A C13A 1.42(3) 2_565
C13A C14A 1.495(10) .
C14A C14A 1.86(5) 2_565
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.38(2) .
C15A C15A 1.47(4) 2_565
C16A C15A 1.38(2) 2_565
C16A H16A 0.9600 .
C16A H16B 0.9600 .
C16A H16C 0.9593 .
C13B C13B 1.37(3) 2_565
C13B C14B 1.494(10) .
C14B H14C 0.9700 .
C14B H14D 0.9700 .
C15B O6B 1.278(9) .
C15B O6B 1.278(9) 2_565
C15B C16B 1.431(9) 2_565
O6B C16B 0.21(3) 2_565
C13C C14C 1.456(9) .
C13C C13C 1.60(2) 19
C13C C14C 1.844(12) 19
C14C C14C 0.797(14) 19
C14C C13C 1.844(12) 19
C14C H14E 0.9700 .
C14C H14F 0.9700 .
C15C C16C 1.494(14) .
C16C H16D 0.9600 .
C16C H16E 0.9600 .
C16C H16F 0.9600 .
