#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:20:55 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257356 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/75/1557509.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_1557509
loop_
_publ_author_name
'Bloch, Witold M.'
'Babarao, Ravichandar'
'Schneider, Matthew L.'
_publ_section_title
;
 On/off porosity switching and post-assembly modifications of Cu4L4
 metal--organic polyhedra
;
_journal_issue                   14
_journal_name_full               'Chemical Science'
_journal_page_first              3664
_journal_page_last               3671
_journal_paper_doi               10.1039/D0SC00070A
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C53 H31 Cu2 N O12'
_chemical_formula_weight         1000.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-12-03 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.690(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.8186(7)
_cell_length_b                   22.6806(6)
_cell_length_c                   27.2079(6)
_cell_measurement_reflns_used    8569
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.0970
_cell_measurement_theta_min      3.6060
_cell_volume                     15000.9(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1695
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.835
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0764
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.835
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            56310
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.771
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.886
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DMF, water'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.975
_refine_diff_density_min         -1.269
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         15144
_refine_ls_number_restraints     816
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0758
_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)+(0.0880P)²+69.6675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9097
_reflns_number_total             15144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc00070a2.cif
_cod_data_source_block           1c
_cod_depositor_comments
;Adding full bibliography for 1557506--1557512.cif.

 Adding full bibliography for 1557506--1557512.cif.
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               1557509
_shelx_shelxl_version_number     2018/3
_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'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.500000 0.82372(3) 0.500000 0.0576(3) Uani 1 2 d S TU P . .
O1 O 0.500000 0.6124(2) 0.500000 0.0686(17) Uani 1 2 d S T P . .
O01Y O 0.5427(5) 0.8862(4) 0.6924(4) 0.213(5) Uani 1 1 d . U . . .
Cu2 Cu 0.500000 0.70685(3) 0.500000 0.02756(19) Uani 1 2 d S TU P C .
O2 O 0.4015(2) 0.500000 0.9788(3) 0.122(3) Uani 1 2 d S T P . .
Cu3 Cu 0.79409(3) 0.500000 1.09417(3) 0.0560(3) Uani 1 2 d S TU P . .
Cu4 Cu 0.31454(3) 0.500000 0.94359(3) 0.0391(2) Uani 1 2 d S TU P . .
O1_1 O 0.21846(16) 0.5599(2) 0.85953(14) 0.0703(13) Uani 1 1 d D U . . .
C1_1 C 0.2650(2) 0.5757(3) 0.8586(2) 0.0579(15) Uani 1 1 d D U . . .
O2_1 O 0.31091(15) 0.55972(18) 0.89002(13) 0.0540(10) Uani 1 1 d D U . . .
C2_1 C 0.2642(2) 0.6159(3) 0.81455(19) 0.073(2) Uani 1 1 d D U . . .
O3_1 O 0.69849(14) 0.55997(17) 1.01005(12) 0.0485(9) Uani 1 1 d D U . . .
C3_1 C 0.2144(2) 0.6292(4) 0.7759(2) 0.099(3) Uani 1 1 d D U . . .
H3_1 H 0.181625 0.614585 0.778144 0.119 Uiso 1 1 calc R U . . .
O4_1 O 0.79102(14) 0.5596(2) 1.04174(13) 0.0598(11) Uani 1 1 d D U . . .
C4_1 C 0.2139(3) 0.6640(4) 0.7344(3) 0.124(4) Uani 1 1 d D U . . .
H4_1 H 0.180653 0.673011 0.708570 0.149 Uiso 1 1 calc R U . . .
C5_1 C 0.2623(3) 0.6855(4) 0.7308(3) 0.117(3) Uani 1 1 d D U . . .
H5_1 H 0.261481 0.708434 0.702177 0.141 Uiso 1 1 calc R U . . .
C6_1 C 0.3125(2) 0.6733(3) 0.7694(2) 0.078(2) Uani 1 1 d D U . . .
C7_1 C 0.3131(2) 0.6379(3) 0.81140(19) 0.0648(17) Uani 1 1 d D U . . .
H7_1 H 0.346335 0.629035 0.837305 0.078 Uiso 1 1 calc R U . . .
C8_1 C 0.3633(2) 0.6967(3) 0.7662(2) 0.084(2) Uani 1 1 d D U . . .
C9_1 C 0.4049(2) 0.7156(3) 0.7634(2) 0.073(2) Uani 1 1 d D U . . .
C10_1 C 0.4555(2) 0.7399(3) 0.7618(2) 0.0737(19) Uani 1 1 d D U . . .
C11_1 C 0.5053(2) 0.7197(2) 0.7963(2) 0.0666(18) Uani 1 1 d D U . . .
H11_1 H 0.505590 0.689851 0.819885 0.080 Uiso 1 1 calc R U . . .
C12_1 C 0.5546(2) 0.7437(2) 0.7959(2) 0.0703(18) Uani 1 1 d D U . . .
C13_1 C 0.5537(3) 0.7889(3) 0.7607(3) 0.089(2) Uani 1 1 d D U . . .
H13_1 H 0.586613 0.805599 0.760721 0.106 Uiso 1 1 calc R U . . .
C14_1 C 0.5049(3) 0.8090(3) 0.7260(3) 0.097(3) Uani 1 1 d D U . . .
C15_1 C 0.4559(3) 0.7840(3) 0.7261(3) 0.095(3) Uani 1 1 d D U . . .
H15_1 H 0.422866 0.796763 0.702076 0.114 Uiso 1 1 calc R U . . .
C16_1 C 0.5008(5) 0.8581(4) 0.6882(4) 0.152(5) Uani 1 1 d D U . . .
H16_1 H 0.467586 0.867126 0.662416 0.182 Uiso 1 1 calc R U . . .
C17_1 C 0.6055(2) 0.7216(3) 0.8312(2) 0.0730(19) Uani 1 1 d D U . . .
C18_1 C 0.6485(2) 0.7043(3) 0.8608(2) 0.0715(19) Uani 1 1 d D U . . .
C19_1 C 0.6994(2) 0.6822(3) 0.89638(18) 0.0687(18) Uani 1 1 d D U . . .
C20_1 C 0.7504(2) 0.7005(3) 0.8940(2) 0.092(3) Uani 1 1 d D U . . .
H20_1 H 0.751750 0.727940 0.869121 0.110 Uiso 1 1 calc R U . . .
C21_1 C 0.7986(2) 0.6778(3) 0.9285(2) 0.095(3) Uani 1 1 d D U . . .
H21_1 H 0.832167 0.690218 0.926592 0.114 Uiso 1 1 calc R U . . .
C22_1 C 0.7975(2) 0.6369(3) 0.96589(18) 0.073(2) Uani 1 1 d D U . . .
H22_1 H 0.830167 0.621582 0.988795 0.088 Uiso 1 1 calc R U . . .
C23_1 C 0.74704(19) 0.6189(2) 0.96882(16) 0.0535(15) Uani 1 1 d D U . . .
C24_1 C 0.6987(2) 0.6416(2) 0.93430(17) 0.0555(15) Uani 1 1 d D U . . .
H24_1 H 0.665145 0.629383 0.936559 0.067 Uiso 1 1 calc R U . . .
C25_1 C 0.7457(2) 0.5764(2) 1.01038(17) 0.0477(13) Uani 1 1 d D U . . .
O5_2^a O 0.8804(7) 0.5326(12) 0.3241(10) 0.271(13) Uani 0.5 1 d D U P A -1
C16_2^a C 0.8582(8) 0.4919(13) 0.3335(10) 0.232(11) Uani 0.5 1 d D U P A -1
H16_2^a H 0.870267 0.454062 0.329701 0.278 Uiso 0.5 1 calc R U P A -1
O1_2 O 0.5540(2) 0.8134(2) 0.46511(15) 0.0819(15) Uani 1 1 d D U . . .
C1_2 C 0.5726(2) 0.7646(3) 0.45792(18) 0.0681(17) Uani 1 1 d D U . . .
O2_2 O 0.55994(14) 0.71485(18) 0.47210(13) 0.0549(10) Uani 1 1 d D U . . .
C2_2 C 0.6144(2) 0.7630(3) 0.43113(19) 0.099(3) Uani 1 1 d D U . . .
C3_2 C 0.6315(3) 0.8149(3) 0.4147(2) 0.125(4) Uani 1 1 d D U . . .
H3_2 H 0.617255 0.850688 0.420894 0.149 Uiso 1 1 calc R U . . .
C4_2 C 0.6696(3) 0.8138(4) 0.3892(2) 0.164(5) Uani 1 1 d D U . . .
H4_2 H 0.680488 0.848887 0.377885 0.197 Uiso 1 1 calc R U . . .
C5_2 C 0.6916(3) 0.7611(4) 0.3804(3) 0.168(4) Uani 1 1 d D U . . .
H5_2 H 0.717219 0.760715 0.363227 0.202 Uiso 1 1 calc R U . . .
C6_2 C 0.6754(3) 0.7089(4) 0.3971(2) 0.142(3) Uani 1 1 d D U . . .
C7_2 C 0.6360(2) 0.7099(4) 0.4216(2) 0.106(3) Uani 1 1 d D U . . .
H7_2 H 0.624019 0.674719 0.431614 0.128 Uiso 1 1 calc R U . . .
C8_2 C 0.6976(4) 0.6534(4) 0.3885(3) 0.153(4) Uani 1 1 d D U . . .
C9_2 C 0.7176(4) 0.6083(4) 0.3820(4) 0.157(4) Uani 1 1 d D U . . .
C10_2 C 0.7414(3) 0.5532(4) 0.3751(3) 0.162(4) Uani 1 1 d D U . . .
C11_2 C 0.7186(5) 0.500000 0.3828(5) 0.155(5) Uani 1 2 d DS TU P . .
H11_2 H 0.687844 0.500000 0.393181 0.186 Uiso 1 2 calc R U P . .
C14_2 C 0.8110(6) 0.500000 0.3513(8) 0.202(9) Uani 1 2 d DS TU P . .
C15_2 C 0.7879(3) 0.5528(5) 0.3598(4) 0.176(6) Uani 1 1 d D U . . .
H15_2 H 0.803600 0.588328 0.355211 0.212 Uiso 1 1 calc R U . . .
O5_3^a O 0.8693(4) 0.5347(4) 0.9129(4) 0.103(4) Uani 0.5 1 d D U P B -1
C16_3^a C 0.8397(5) 0.4930(10) 0.8993(5) 0.100(5) Uani 0.5 1 d D U P B -1
H16_3^a H 0.849010 0.456956 0.916192 0.120 Uiso 0.5 1 calc R U P B -1
O1_3 O 0.55815(18) 0.81513(15) 0.56805(12) 0.0581(11) Uani 1 1 d D U . . .
C1_3 C 0.5706(2) 0.7661(2) 0.59031(16) 0.0424(12) Uani 1 1 d D U . . .
O2_3 O 0.55149(14) 0.71690(14) 0.57123(11) 0.0414(8) Uani 1 1 d D U . . .
C2_3 C 0.61108(19) 0.7658(2) 0.64458(15) 0.0433(12) Uani 1 1 d D U . . .
C3_3 C 0.6333(2) 0.8179(2) 0.66870(17) 0.0543(15) Uani 1 1 d D U . . .
H3_3 H 0.623443 0.853585 0.651146 0.065 Uiso 1 1 calc R U . . .
C4_3 C 0.6706(2) 0.8169(3) 0.71931(19) 0.0660(18) Uani 1 1 d D U . . .
H4_3 H 0.685082 0.852116 0.735770 0.079 Uiso 1 1 calc R U . . .
C5_3 C 0.6861(2) 0.7646(3) 0.74520(19) 0.0642(17) Uani 1 1 d D U . . .
H5_3 H 0.711222 0.764420 0.778997 0.077 Uiso 1 1 calc R U . . .
C6_3 C 0.6643(2) 0.7115(2) 0.72110(16) 0.0536(15) Uani 1 1 d D U . . .
C7_3 C 0.62660(19) 0.7132(2) 0.67075(15) 0.0465(13) Uani 1 1 d D U . . .
H7_3 H 0.611525 0.678176 0.654372 0.056 Uiso 1 1 calc R U . . .
C8_3 C 0.6811(2) 0.6556(2) 0.74646(19) 0.0619(17) Uani 1 1 d D U . . .
C9_3 C 0.6960(2) 0.6086(2) 0.7656(2) 0.0601(16) Uani 1 1 d D U . . .
C10_3 C 0.7182(2) 0.5537(2) 0.78835(18) 0.0586(16) Uani 1 1 d D U . . .
C11_3 C 0.6951(3) 0.500000 0.7666(3) 0.057(2) Uani 1 2 d DS TU P . .
H11_3 H 0.663742 0.500000 0.736965 0.068 Uiso 1 2 calc R U P . .
C14_3 C 0.7880(3) 0.500000 0.8550(3) 0.068(3) Uani 1 2 d DS TU P . .
C15_3 C 0.7656(2) 0.5517(3) 0.8329(2) 0.0693(18) Uani 1 1 d D U . . .
H15_3 H 0.782073 0.586876 0.847628 0.083 Uiso 1 1 calc R U . . .
O1_4^a O 0.5268(3) 0.9141(3) 0.4938(2) 0.0396(15) Uani 0.5 1 d D U P C -1
N1_4^a N 0.5206(3) 0.9882(3) 0.4378(3) 0.036(2) Uani 0.5 1 d D U P C -1
C1_4^a C 0.5014(4) 0.9403(4) 0.4533(4) 0.044(2) Uani 0.5 1 d D U P C -1
H1_4^a H 0.467287 0.925828 0.432755 0.052 Uiso 0.5 1 calc R U P C -1
C2_4^a C 0.4867(6) 1.0190(5) 0.3912(5) 0.081(4) Uani 0.5 1 d D U P C -1
H2A_4^a H 0.452894 0.997729 0.375737 0.121 Uiso 0.5 1 calc R U P C -1
H2B_4^a H 0.505978 1.021505 0.366677 0.121 Uiso 0.5 1 calc R U P C -1
H2C_4^a H 0.478689 1.057933 0.400417 0.121 Uiso 0.5 1 calc R U P C -1
C3_4 C 0.5745(4) 1.000000 0.4666(4) 0.121(5) Uani 1 2 d DS TU P . .
H3A_4 H 0.585284 0.976485 0.497804 0.181 Uiso 0.5 1 calc R U P C .
H3B_4 H 0.578261 1.041015 0.475889 0.181 Uiso 0.5 1 calc R U P . .
H3C_4 H 0.597487 0.990767 0.446395 0.181 Uiso 0.5 1 calc R U P . .
O1_5^a O 0.8807(3) 0.4899(10) 1.1362(3) 0.068(5) Uani 0.5 1 d D U P D -1
N1_5^a N 0.9294(5) 0.5191(7) 1.2221(5) 0.112(6) Uani 0.5 1 d D U P D -1
C1_5^a C 0.8984(8) 0.5297(8) 1.1712(7) 0.138(7) Uani 0.5 1 d D U P D -1
H1_5^a H 0.889612 0.568677 1.161349 0.166 Uiso 0.5 1 calc R U P D -1
C2_5^a C 0.9549(8) 0.5540(10) 1.2661(7) 0.141(8) Uani 0.5 1 d D U P D -1
H2A_5^a H 0.991561 0.563494 1.267448 0.212 Uiso 0.5 1 calc R U P D -1
H2B_5^a H 0.956244 0.532763 1.296996 0.212 Uiso 0.5 1 calc R U P D -1
H2C_5^a H 0.934230 0.589713 1.263895 0.212 Uiso 0.5 1 calc R U P D -1
C3_5^a C 0.9338(15) 0.4528(9) 1.2321(11) 0.237(18) Uani 0.5 1 d D U P D -1
H3A_5^a H 0.955575 0.445582 1.267859 0.355 Uiso 0.25 1 calc R U P D -1
H3B_5^a H 0.897683 0.436595 1.225093 0.355 Uiso 0.25 1 calc R U P D -1
H3C_5^a H 0.950918 0.434599 1.209636 0.355 Uiso 0.25 1 calc R U P D -1
H3D_5^a H 0.913876 0.432269 1.200533 0.355 Uiso 0.25 1 calc R U P D -1
H3E_5^a H 0.971768 0.441255 1.243299 0.355 Uiso 0.25 1 calc R U P D -1
H3F_5^a H 0.918533 0.443252 1.258756 0.355 Uiso 0.25 1 calc R U P D -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
_geom_angle_publ_flag
O1_2 Cu1 O1_2_$4 166.2(3) . 2_656 ?
O1_2 Cu1 O1_3_$4 88.50(17) . 2_656 ?
O1_2 Cu1 O1_3_$4 90.13(18) 2_656 2_656 ?
O1_2 Cu1 O1_3 90.13(18) . . ?
O1_2 Cu1 O1_3 88.50(17) 2_656 . ?
O1_3 Cu1 O1_3 168.6(2) 2_656 . ?
O1_2 Cu1 O1_4^a 77.1(2) . . ?
O1_2 Cu1 O1_4^a 116.6(2) 2_656 . ?
O1_3 Cu1 O1_4^a 100.45(19) 2_656 . ?
O1_3 Cu1 O1_4^a 90.27(19) . . ?
O1_2 Cu1 Cu2 83.11(14) . . ?
O1_2 Cu1 Cu2 83.11(14) 2_656 . ?
O1_3 Cu1 Cu2 84.30(10) 2_656 . ?
O1_3 Cu1 Cu2 84.30(10) . . ?
O1_4^a Cu1 Cu2 159.50(17) . . ?
O2_2 Cu2 O2_2 169.3(2) 2_656 . ?
O2_2 Cu2 O2_3_$4 90.65(14) 2_656 2_656 ?
O2_2 Cu2 O2_3_$4 88.11(15) . 2_656 ?
O2_2 Cu2 O2_3 88.11(15) 2_656 . ?
O2_2 Cu2 O2_3 90.65(14) . . ?
O2_3 Cu2 O2_3 166.63(18) 2_656 . ?
O2_2 Cu2 O1 95.34(12) 2_656 . ?
O2_2 Cu2 O1 95.34(12) . . ?
O2_3 Cu2 O1 96.69(9) 2_656 . ?
O2_3 Cu2 O1 96.68(9) . . ?
O2_2 Cu2 Cu1 84.66(12) 2_656 . ?
O2_2 Cu2 Cu1 84.66(12) . . ?
O2_3 Cu2 Cu1 83.31(9) 2_656 . ?
O2_3 Cu2 Cu1 83.32(9) . . ?
O1 Cu2 Cu1 180.0 . . ?
O4_1 Cu3 O4_1 87.9(2) 6_565 . ?
O4_1 Cu3 O1_1_$2 168.79(16) 6_565 2_657 ?
O4_1 Cu3 O1_1_$2 90.87(18) . 2_657 ?
O4_1 Cu3 O1_1_$1 90.87(18) 6_565 5_667 ?
O4_1 Cu3 O1_1_$1 168.79(16) . 5_667 ?
O1_1 Cu3 O1_1_$1 88.2(3) 2_657 5_667 ?
O4_1 Cu3 O1_5^a 95.4(5) 6_565 . ?
O4_1 Cu3 O1_5^a 104.0(4) . . ?
O1_1 Cu3 O1_5^a 95.7(5) 2_657 . ?
O1_1 Cu3 O1_5^a 87.2(4) 5_667 . ?
O4_1 Cu3 Cu4_$1 86.52(11) 6_565 5_667 ?
O4_1 Cu3 Cu4_$1 86.52(11) . 5_667 ?
O1_1 Cu3 Cu4_$1 82.28(12) 2_657 5_667 ?
O1_1 Cu3 Cu4_$1 82.28(12) 5_667 5_667 ?
O1_5^a Cu3 Cu4_$1 169.4(4) . 5_667 ?
O3_1 Cu4 O3_1_$1 87.9(2) 2_657 5_667 ?
O3_1 Cu4 O2_1_$3 168.07(15) 2_657 6_565 ?
O3_1 Cu4 O2_1_$3 91.34(15) 5_667 6_565 ?
O3_1 Cu4 O2_1 91.34(15) 2_657 . ?
O3_1 Cu4 O2_1 168.07(15) 5_667 . ?
O2_1 Cu4 O2_1 86.9(2) 6_565 . ?
O3_1 Cu4 O2 95.40(18) 2_657 . ?
O3_1 Cu4 O2 95.40(17) 5_667 . ?
O2_1 Cu4 O2 96.52(18) 6_565 . ?
O2_1 Cu4 O2 96.52(18) . . ?
O3_1 Cu4 Cu3_$1 81.97(10) 2_657 5_667 ?
O3_1 Cu4 Cu3_$1 81.97(10) 5_667 5_667 ?
O2_1 Cu4 Cu3_$1 86.13(11) 6_565 5_667 ?
O2_1 Cu4 Cu3_$1 86.14(11) . 5_667 ?
O2 Cu4 Cu3_$1 176.3(2) . 5_667 ?
C1_1 O1_1 Cu3_$1 125.2(4) . 5_667 ?
O2_1 C1_1 O1_1 126.1(5) . . ?
O2_1 C1_1 C2_1 118.3(5) . . ?
O1_1 C1_1 C2_1 115.6(5) . . ?
C1_1 O2_1 Cu4 120.0(3) . . ?
C7_1 C2_1 C3_1 120.3(5) . . ?
C7_1 C2_1 C1_1 120.0(5) . . ?
C3_1 C2_1 C1_1 119.7(5) . . ?
C25_1 O3_1 Cu4_$1 124.8(3) . 5_667 ?
C4_1 C3_1 C2_1 119.7(6) . . ?
C4_1 C3_1 H3_1 120.1 . . ?
C2_1 C3_1 H3_1 120.1 . . ?
C25_1 O4_1 Cu3 120.6(3) . . ?
C3_1 C4_1 C5_1 120.3(6) . . ?
C3_1 C4_1 H4_1 119.8 . . ?
C5_1 C4_1 H4_1 119.8 . . ?
C4_1 C5_1 C6_1 120.8(5) . . ?
C4_1 C5_1 H5_1 119.6 . . ?
C6_1 C5_1 H5_1 119.6 . . ?
C7_1 C6_1 C5_1 119.0(5) . . ?
C7_1 C6_1 C8_1 120.1(5) . . ?
C5_1 C6_1 C8_1 120.9(5) . . ?
C2_1 C7_1 C6_1 119.9(5) . . ?
C2_1 C7_1 H7_1 120.1 . . ?
C6_1 C7_1 H7_1 120.1 . . ?
C9_1 C8_1 C6_1 179.6(9) . . ?
C8_1 C9_1 C10_1 177.8(8) . . ?
C11_1 C10_1 C15_1 119.0(5) . . ?
C11_1 C10_1 C9_1 119.8(5) . . ?
C15_1 C10_1 C9_1 121.2(5) . . ?
C12_1 C11_1 C10_1 120.4(4) . . ?
C12_1 C11_1 H11_1 119.8 . . ?
C10_1 C11_1 H11_1 119.8 . . ?
C11_1 C12_1 C13_1 119.4(5) . . ?
C11_1 C12_1 C17_1 119.6(5) . . ?
C13_1 C12_1 C17_1 121.0(5) . . ?
C14_1 C13_1 C12_1 120.9(6) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C13_1 C14_1 C15_1 119.3(5) . . ?
C13_1 C14_1 C16_1 123.7(7) . . ?
C15_1 C14_1 C16_1 117.0(7) . . ?
C14_1 C15_1 C10_1 121.0(6) . . ?
C14_1 C15_1 H15_1 119.5 . . ?
C10_1 C15_1 H15_1 119.5 . . ?
O01Y C16_1 C14_1 117.9(11) . . ?
O01Y C16_1 H16_1 121.1 . . ?
C14_1 C16_1 H16_1 121.1 . . ?
C18_1 C17_1 C12_1 178.6(8) . . ?
C17_1 C18_1 C19_1 178.5(7) . . ?
C24_1 C19_1 C20_1 118.5(5) . . ?
C24_1 C19_1 C18_1 119.8(5) . . ?
C20_1 C19_1 C18_1 121.7(5) . . ?
C21_1 C20_1 C19_1 120.3(5) . . ?
C21_1 C20_1 H20_1 119.9 . . ?
C19_1 C20_1 H20_1 119.9 . . ?
C20_1 C21_1 C22_1 120.9(5) . . ?
C20_1 C21_1 H21_1 119.6 . . ?
C22_1 C21_1 H21_1 119.6 . . ?
C21_1 C22_1 C23_1 119.3(5) . . ?
C21_1 C22_1 H22_1 120.4 . . ?
C23_1 C22_1 H22_1 120.4 . . ?
C24_1 C23_1 C22_1 120.0(4) . . ?
C24_1 C23_1 C25_1 120.5(4) . . ?
C22_1 C23_1 C25_1 119.5(4) . . ?
C23_1 C24_1 C19_1 121.1(4) . . ?
C23_1 C24_1 H24_1 119.4 . . ?
C19_1 C24_1 H24_1 119.4 . . ?
O4_1 C25_1 O3_1 126.0(5) . . ?
O4_1 C25_1 C23_1 117.3(4) . . ?
O3_1 C25_1 C23_1 116.7(4) . . ?
O5_2^a C16_2^a C14_2 120.0(17) . . ?
O5_2^a C16_2^a H16_2^a 120.0 . . ?
C14_2 C16_2^a H16_2^a 120.0 . . ?
C1_2 O1_2 Cu1 124.0(4) . . ?
O1_2 C1_2 O2_2 126.0(5) . . ?
O1_2 C1_2 C2_2 118.6(6) . . ?
O2_2 C1_2 C2_2 115.4(6) . . ?
C1_2 O2_2 Cu2 121.4(4) . . ?
C3_2 C2_2 C7_2 119.1(5) . . ?
C3_2 C2_2 C1_2 119.9(6) . . ?
C7_2 C2_2 C1_2 121.0(5) . . ?
C2_2 C3_2 C4_2 120.4(7) . . ?
C2_2 C3_2 H3_2 119.8 . . ?
C4_2 C3_2 H3_2 119.8 . . ?
C5_2 C4_2 C3_2 120.4(6) . . ?
C5_2 C4_2 H4_2 119.8 . . ?
C3_2 C4_2 H4_2 119.8 . . ?
C4_2 C5_2 C6_2 119.9(6) . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.1 . . ?
C5_2 C6_2 C7_2 119.5(6) . . ?
C5_2 C6_2 C8_2 121.1(6) . . ?
C7_2 C6_2 C8_2 119.3(7) . . ?
C2_2 C7_2 C6_2 120.6(6) . . ?
C2_2 C7_2 H7_2 119.7 . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C9_2 C8_2 C6_2 177.8(11) . . ?
C8_2 C9_2 C10_2 178.6(9) . . ?
C11_2 C10_2 C15_2 119.3(8) . . ?
C11_2 C10_2 C9_2 121.1(6) . . ?
C15_2 C10_2 C9_2 119.6(7) . . ?
C10_2 C11_2 C10_2 120.7(9) 6_565 . ?
C10_2 C11_2 H11_2 119.7 6_565 . ?
C10_2 C11_2 H11_2 119.7 . . ?
C15_2 C14_2 C15_2 118.7(11) 6_565 . ?
C15_2 C14_2 C16_2^a 113.4(13) 6_565 . ?
C15_2 C14_2 C16_2^a 127.9(13) . . ?
C14_2 C15_2 C10_2 121.0(9) . . ?
C14_2 C15_2 H15_2 119.5 . . ?
C10_2 C15_2 H15_2 119.5 . . ?
O5_3^a C16_3^a C14_3 118.5(15) . . ?
O5_3^a C16_3^a H16_3^a 120.7 . . ?
C14_3 C16_3^a H16_3^a 120.7 . . ?
C1_3 O1_3 Cu1 122.2(3) . . ?
O1_3 C1_3 O2_3 125.8(4) . . ?
O1_3 C1_3 C2_3 117.4(4) . . ?
O2_3 C1_3 C2_3 116.8(4) . . ?
C1_3 O2_3 Cu2 123.5(3) . . ?
C7_3 C2_3 C3_3 119.6(4) . . ?
C7_3 C2_3 C1_3 119.9(4) . . ?
C3_3 C2_3 C1_3 120.5(4) . . ?
C2_3 C3_3 C4_3 119.7(5) . . ?
C2_3 C3_3 H3_3 120.1 . . ?
C4_3 C3_3 H3_3 120.1 . . ?
C5_3 C4_3 C3_3 120.6(5) . . ?
C5_3 C4_3 H4_3 119.7 . . ?
C3_3 C4_3 H4_3 119.7 . . ?
C4_3 C5_3 C6_3 120.3(4) . . ?
C4_3 C5_3 H5_3 119.9 . . ?
C6_3 C5_3 H5_3 119.9 . . ?
C7_3 C6_3 C5_3 118.5(4) . . ?
C7_3 C6_3 C8_3 119.7(4) . . ?
C5_3 C6_3 C8_3 121.8(4) . . ?
C2_3 C7_3 C6_3 121.3(4) . . ?
C2_3 C7_3 H7_3 119.4 . . ?
C6_3 C7_3 H7_3 119.4 . . ?
C9_3 C8_3 C6_3 176.7(6) . . ?
C8_3 C9_3 C10_3 175.4(6) . . ?
C11_3 C10_3 C15_3 117.5(5) . . ?
C11_3 C10_3 C9_3 121.8(4) . . ?
C15_3 C10_3 C9_3 120.6(5) . . ?
C10_3 C11_3 C10_3_$3 121.3(6) . 6_565 ?
C10_3 C11_3 H11_3 119.3 . . ?
C10_3 C11_3 H11_3 119.3 6_565 . ?
C15_3 C14_3 C15_3_$3 119.7(7) . 6_565 ?
C15_3 C14_3 C16_3^a 126.1(10) . . ?
C15_3 C14_3 C16_3^a 113.8(10) 6_565 . ?
C14_3 C15_3 C10_3 122.0(5) . . ?
C14_3 C15_3 H15_3 119.0 . . ?
C10_3 C15_3 H15_3 119.0 . . ?
C1_4^a O1_4^a Cu1 115.8(6) . . ?
C1_4^a N1_4^a C3_4 113.3(7) . . ?
C1_4^a N1_4^a C2_4^a 119.5(9) . . ?
C3_4 N1_4^a C2_4^a 127.0(8) . . ?
O1_4^a C1_4^a N1_4^a 122.6(9) . . ?
O1_4^a C1_4^a H1_4^a 118.7 . . ?
N1_4^a C1_4^a H1_4^a 118.7 . . ?
N1_4^a C2_4^a H2A_4^a 109.5 . . ?
N1_4^a C2_4^a H2B_4^a 109.5 . . ?
H2A_4^a C2_4^a H2B_4^a 109.5 . . ?
N1_4^a C2_4^a H2C_4^a 109.5 . . ?
H2A_4^a C2_4^a H2C_4^a 109.5 . . ?
H2B_4^a C2_4^a H2C_4^a 109.5 . . ?
N1_4^a C3_4 H3A_4 109.5 . . ?
N1_4^a C3_4 H3B_4 109.5 . . ?
H3A_4 C3_4 H3B_4 109.5 . . ?
N1_4^a C3_4 H3C_4 109.5 . . ?
H3A_4 C3_4 H3C_4 109.5 . . ?
H3B_4 C3_4 H3C_4 109.5 . . ?
N1_4^a C3_4 H3A_4_$5 123.4(19) . 6_575 ?
H3A_4 C3_4 H3A_4_$5 67.5 . 6_575 ?
H3B_4 C3_4 H3A_4_$5 42.0 . 6_575 ?
H3C_4 C3_4 H3A_4_$5 125.2 . 6_575 ?
N1_4^a C3_4 H3B_4_$5 87.4(5) . 6_575 ?
H3A_4 C3_4 H3B_4_$5 42.0 . 6_575 ?
H3B_4 C3_4 H3B_4_$5 151.4 . 6_575 ?
H3C_4 C3_4 H3B_4_$5 84.9 . 6_575 ?
H3A_4 C3_4 H3B_4_$5 109.5 6_575 6_575 ?
N1_4^a C3_4 H3C_4_$5 114.7(18) . 6_575 ?
H3A_4 C3_4 H3C_4_$5 125.1 . 6_575 ?
H3B_4 C3_4 H3C_4_$5 84.9 . 6_575 ?
H3C_4 C3_4 H3C_4_$5 25.2 . 6_575 ?
H3A_4 C3_4 H3C_4_$5 109.5 6_575 6_575 ?
H3B_4 C3_4 H3C_4_$5 109.5 6_575 6_575 ?
C1_5^a O1_5^a Cu3 111.6(12) . . ?
C1_5^a N1_5^a C2_5^a 135.4(16) . . ?
C1_5^a N1_5^a C3_5^a 109.8(16) . . ?
C2_5^a N1_5^a C3_5^a 114.8(17) . . ?
O1_5^a C1_5^a N1_5^a 124.8(16) . . ?
O1_5^a C1_5^a H1_5^a 117.6 . . ?
N1_5^a C1_5^a H1_5^a 117.6 . . ?
N1_5^a C2_5^a H2A_5^a 109.5 . . ?
N1_5^a C2_5^a H2B_5^a 109.5 . . ?
H2A_5^a C2_5^a H2B_5^a 109.5 . . ?
N1_5^a C2_5^a H2C_5^a 109.5 . . ?
H2A_5^a C2_5^a H2C_5^a 109.5 . . ?
H2B_5^a C2_5^a H2C_5^a 109.5 . . ?
N1_5^a C3_5^a H3A_5^a 109.5 . . ?
N1_5^a C3_5^a H3B_5^a 109.5 . . ?
H3A_5^a C3_5^a H3B_5^a 109.5 . . ?
N1_5^a C3_5^a H3C_5^a 109.5 . . ?
H3A_5^a C3_5^a H3C_5^a 109.5 . . ?
H3B_5^a C3_5^a H3C_5^a 109.5 . . ?
H3D_5^a C3_5^a H3E_5^a 109.5 . . ?
H3D_5^a C3_5^a H3F_5^a 109.5 . . ?
H3E_5^a C3_5^a H3F_5^a 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1_2 1.947(5) . ?
Cu1 O1_2_$4 1.947(5) 2_656 ?
Cu1 O1_3_$4 1.961(3) 2_656 ?
Cu1 O1_3 1.961(4) . ?
Cu1 O1_4^a 2.189(6) . ?
Cu1 Cu2 2.6508(10) . ?
O1 Cu2 2.142(5) . ?
O01Y C16_1 1.227(14) . ?
Cu2 O2_2_$4 1.948(3) 2_656 ?
Cu2 O2_2 1.948(3) . ?
Cu2 O2_3_$4 1.959(3) 2_656 ?
Cu2 O2_3 1.959(3) . ?
O2 Cu4 2.124(6) . ?
Cu3 O4_1_$3 1.947(4) 6_565 ?
Cu3 O4_1 1.947(4) . ?
Cu3 O1_1_$2 1.952(4) 2_657 ?
Cu3 O1_1_$1 1.952(4) 5_667 ?
Cu3 O1_5^a 2.153(7) . ?
Cu3 Cu4_$1 2.6418(11) 5_667 ?
Cu4 O3_1_$2 1.960(3) 2_657 ?
Cu4 O3_1_$1 1.960(3) 5_667 ?
Cu4 O2_1_$3 1.969(4) 6_565 ?
Cu4 O2_1 1.969(4) . ?
O1_1 C1_1 1.263(6) . ?
C1_1 O2_1 1.258(6) . ?
C1_1 C2_1 1.501(7) . ?
C2_1 C7_1 1.388(6) . ?
C2_1 C3_1 1.392(6) . ?
O3_1 C25_1 1.273(6) . ?
C3_1 C4_1 1.374(7) . ?
C3_1 H3_1 0.9300 . ?
O4_1 C25_1 1.252(6) . ?
C4_1 C5_1 1.375(7) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.395(7) . ?
C5_1 H5_1 0.9300 . ?
C6_1 C7_1 1.392(5) . ?
C6_1 C8_1 1.445(6) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.183(6) . ?
C9_1 C10_1 1.432(6) . ?
C10_1 C11_1 1.390(6) . ?
C10_1 C15_1 1.395(5) . ?
C11_1 C12_1 1.388(6) . ?
C11_1 H11_1 0.9300 . ?
C12_1 C13_1 1.399(5) . ?
C12_1 C17_1 1.433(6) . ?
C13_1 C14_1 1.373(7) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.386(7) . ?
C14_1 C16_1 1.495(8) . ?
C15_1 H15_1 0.9300 . ?
C16_1 H16_1 0.9300 . ?
C17_1 C18_1 1.196(6) . ?
C18_1 C19_1 1.434(6) . ?
C19_1 C24_1 1.388(5) . ?
C19_1 C20_1 1.403(6) . ?
C20_1 C21_1 1.380(7) . ?
C20_1 H20_1 0.9300 . ?
C21_1 C22_1 1.384(6) . ?
C21_1 H21_1 0.9300 . ?
C22_1 C23_1 1.394(6) . ?
C22_1 H22_1 0.9300 . ?
C23_1 C24_1 1.384(5) . ?
C23_1 C25_1 1.494(6) . ?
C24_1 H24_1 0.9300 . ?
O5_2^a C16_2^a 1.160(19) . ?
C16_2^a C14_2 1.466(11) . ?
C16_2^a H16_2^a 0.9300 . ?
O1_2 C1_2 1.249(8) . ?
C1_2 O2_2 1.271(7) . ?
C1_2 C2_2 1.492(7) . ?
C2_2 C3_2 1.381(7) . ?
C2_2 C7_2 1.388(6) . ?
C3_2 C4_2 1.383(7) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.377(8) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.383(8) . ?
C5_2 H5_2 0.9300 . ?
C6_2 C7_2 1.391(6) . ?
C6_2 C8_2 1.433(7) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.187(7) . ?
C9_2 C10_2 1.433(7) . ?
C10_2 C11_2 1.388(6) . ?
C10_2 C15_2 1.396(6) . ?
C11_2 H11_2 0.9300 . ?
C14_2 C15_2_$3 1.391(8) 6_565 ?
C14_2 C15_2 1.391(8) . ?
C15_2 H15_2 0.9300 . ?
O5_3^a C16_3^a 1.193(18) . ?
C16_3^a C14_3 1.474(9) . ?
C16_3^a H16_3^a 0.9300 . ?
O1_3 C1_3 1.256(6) . ?
C1_3 O2_3 1.258(5) . ?
C1_3 C2_3 1.495(6) . ?
C2_3 C7_3 1.377(5) . ?
C2_3 C3_3 1.380(6) . ?
C3_3 C4_3 1.389(6) . ?
C3_3 H3_3 0.9300 . ?
C4_3 C5_3 1.370(6) . ?
C4_3 H4_3 0.9300 . ?
C5_3 C6_3 1.395(6) . ?
C5_3 H5_3 0.9300 . ?
C6_3 C7_3 1.388(5) . ?
C6_3 C8_3 1.439(6) . ?
C7_3 H7_3 0.9300 . ?
C8_3 C9_3 1.192(6) . ?
C9_3 C10_3 1.423(6) . ?
C10_3 C11_3 1.396(5) . ?
C10_3 C15_3 1.403(5) . ?
C11_3 H11_3 0.9300 . ?
C14_3 C15_3 1.356(6) . ?
C14_3 C15_3_$3 1.356(6) 6_565 ?
C15_3 H15_3 0.9300 . ?
O1_4^a C1_4^a 1.228(10) . ?
N1_4^a C1_4^a 1.320(11) . ?
N1_4^a C3_4 1.372(11) . ?
N1_4^a C2_4^a 1.455(11) . ?
C1_4^a H1_4^a 0.9300 . ?
C2_4^a H2A_4^a 0.9600 . ?
C2_4^a H2B_4^a 0.9600 . ?
C2_4^a H2C_4^a 0.9600 . ?
C3_4 H3A_4 0.9600 . ?
C3_4 H3B_4 0.9600 . ?
C3_4 H3C_4 0.9600 . ?
C3_4 H3A_4_$5 0.96(12) 6_575 ?
C3_4 H3B_4_$5 0.96(5) 6_575 ?
C3_4 H3C_4_$5 0.96(6) 6_575 ?
O1_5^a C1_5^a 1.280(19) . ?
N1_5^a C1_5^a 1.365(17) . ?
N1_5^a C2_5^a 1.401(17) . ?
N1_5^a C3_5^a 1.525(19) . ?
C1_5^a H1_5^a 0.9300 . ?
C2_5^a H2A_5^a 0.9600 . ?
C2_5^a H2B_5^a 0.9600 . ?
C2_5^a H2C_5^a 0.9600 . ?
C3_5^a H3A_5^a 0.9600 . ?
C3_5^a H3B_5^a 0.9600 . ?
C3_5^a H3C_5^a 0.9600 . ?
C3_5^a H3D_5^a 0.9600 . ?
C3_5^a H3E_5^a 0.9600 . ?
C3_5^a H3F_5^a 0.9600 . ?
