#------------------------------------------------------------------------------
#$Date: 2020-10-04 05:40:10 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517686.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_4517686
loop_
_publ_author_name
'Taggart, Garrett A.'
'Antonio, Alexandra M.'
'Lorzing, Gregory R.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Tuning the Porosity, Solubility, and Gas-Storage Properties of
 Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24913
_journal_page_last               24919
_journal_paper_doi               10.1021/acsami.0c06434
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C360 H216 Cu24 N24 O120'
_chemical_formula_sum            'C360 H216 Cu24 N24 O120'
_chemical_formula_weight         8322.51
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.327(2)
_cell_length_b                   28.327(2)
_cell_length_c                   40.322(3)
_cell_measurement_reflns_used    9050
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.44
_cell_measurement_theta_min      3.11
_cell_volume                     32355(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3199
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        33.473
_diffrn_reflns_theta_max         33.473
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.7466
_exptl_absorpt_correction_T_min  0.4970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_description       block
_exptl_crystal_F_000             8400
_exptl_crystal_size_max          0.453
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.178
_refine_diff_density_max         1.070
_refine_diff_density_min         -0.925
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         3199
_refine_ls_number_restraints     1198
_refine_ls_restrained_S_all      2.665
_refine_ls_R_factor_all          0.2297
_refine_ls_R_factor_gt           0.2041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5532
_refine_ls_wR_factor_ref         0.5806
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2606
_reflns_number_total             3199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c06434_si_009.cif
_cod_data_source_block           eric367_sq_tw
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_original_cell_volume        32354(5)
_cod_database_code               4517686
_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. 
;
_shelx_estimated_absorpt_t_min   0.598
_shelx_estimated_absorpt_t_max   0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+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'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-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'
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 0.4598(2) 0.6934(2) 0.64431(13) 0.060(3) Uani 1 1 d . U . . .
Cu2 Cu 0.4465(2) 0.7598(2) 0.68924(13) 0.057(3) Uani 1 1 d . U . . .
Cu3 Cu 0.6534(3) 0.7327(3) 0.500000 0.058(3) Uani 1 2 d S TU P . .
Cu4 Cu 0.7038(3) 0.8108(3) 0.500000 0.060(3) Uani 1 2 d S TU P . .
O1_1 O 0.6158(8) 0.7646(8) 0.5329(5) 0.053(6) Uani 1 1 d D U . . .
O2_1 O 0.6596(8) 0.8335(8) 0.5336(5) 0.061(6) Uani 1 1 d D U . . .
O3_1 O 0.4994(8) 0.7402(8) 0.6211(5) 0.061(6) Uani 1 1 d D U . . .
O4_1 O 0.4891(8) 0.7977(8) 0.6609(6) 0.061(6) Uani 1 1 d D U . . .
O5_1 O 0.5925(13) 0.9743(10) 0.5721(8) 0.160(10) Uani 1 1 d D U . . .
N1_1 N 0.5708(12) 0.9339(6) 0.6095(8) 0.123(8) Uani 1 1 d D U . . .
H1_1 H 0.540575 0.934257 0.614595 0.148 Uiso 1 1 calc R U . . .
C1_1 C 0.6265(11) 0.8032(12) 0.5445(7) 0.059(6) Uani 1 1 d D U . . .
C2_1 C 0.5961(8) 0.8229(8) 0.5722(5) 0.066(7) Uani 1 1 d DG U . . .
C3_1 C 0.5628(9) 0.7945(6) 0.5878(6) 0.066(7) Uani 1 1 d DG U . . .
H3_1 H 0.558107 0.762915 0.580503 0.079 Uiso 1 1 calc R U . . .
C4_1 C 0.5365(8) 0.8122(8) 0.6141(6) 0.065(6) Uani 1 1 d DG U . . .
C5_1 C 0.5434(9) 0.8583(8) 0.6247(5) 0.078(7) Uani 1 1 d DG U . . .
H5_1 H 0.525385 0.870472 0.642677 0.094 Uiso 1 1 calc R U . . .
C6_1 C 0.5767(10) 0.8868(6) 0.6091(6) 0.090(7) Uani 1 1 d DG U . . .
C7_1 C 0.6030(8) 0.8690(8) 0.5828(6) 0.078(7) Uani 1 1 d DG U . . .
H7_1 H 0.625759 0.888432 0.572165 0.093 Uiso 1 1 calc R U . . .
C8_1 C 0.5080(13) 0.7788(13) 0.6352(9) 0.061(6) Uani 1 1 d D U . . .
C9_1 C 0.5771(10) 0.9800(7) 0.6078(9) 0.150(9) Uani 1 1 d D U . . .
C10_1 C 0.5808(8) 1.0255(7) 0.6178(6) 0.160(9) Uani 1 1 d DG U . . .
C11_1 C 0.5587(11) 1.0412(9) 0.6465(7) 0.161(11) Uani 1 1 d DG U . . .
H11_1 H 0.540260 1.020040 0.659380 0.194 Uiso 1 1 calc R U . . .
C12_1 C 0.5635(13) 1.0880(10) 0.6564(8) 0.161(11) Uani 1 1 d DG U . . .
H12_1 H 0.548404 1.098766 0.676002 0.193 Uiso 1 1 calc R U . . .
C13_1 C 0.5905(12) 1.1190(7) 0.6375(10) 0.164(11) Uani 1 1 d DG U . . .
H13_1 H 0.593768 1.150985 0.644277 0.197 Uiso 1 1 calc R U . . .
C14_1 C 0.6126(12) 1.1033(9) 0.6088(10) 0.168(11) Uani 1 1 d DG U . . .
H14_1 H 0.630988 1.124478 0.595931 0.202 Uiso 1 1 calc R U . . .
C15_1 C 0.6077(11) 1.0565(10) 0.5989(7) 0.168(11) Uani 1 1 d DG U . . .
H15_1 H 0.622845 1.045752 0.579309 0.202 Uiso 1 1 calc R U . . .
O1_2 O 0.4031(8) 0.7191(9) 0.6218(6) 0.063(6) Uani 1 1 d D U . . .
O2_2 O 0.3918(8) 0.7774(8) 0.6622(6) 0.062(6) Uani 1 1 d D U . . .
O3_2 O 0.2875(9) 0.6974(9) 0.5349(5) 0.073(7) Uani 1 1 d D U . . .
O4_2 O 0.2204(9) 0.7433(9) 0.5346(6) 0.071(7) Uani 1 1 d D U . . .
O5_2 O 0.2415(14) 0.8550(11) 0.6833(7) 0.220(14) Uani 1 1 d D U . . .
N1_2 N 0.2344(11) 0.8421(13) 0.6340(8) 0.156(9) Uani 1 1 d D U . . .
H1_2 H 0.218712 0.850919 0.616256 0.188 Uiso 1 1 calc R U . . .
C1_2 C 0.3821(9) 0.7532(13) 0.6342(9) 0.067(6) Uani 1 1 d D U . . .
C2_2 C 0.3354(7) 0.7661(10) 0.6185(6) 0.080(7) Uani 1 1 d DG U . . .
C3_2 C 0.3216(8) 0.7445(8) 0.5891(6) 0.076(7) Uani 1 1 d DG U . . .
H3_2 H 0.341061 0.721115 0.579276 0.091 Uiso 1 1 calc R U . . .
C4_2 C 0.2792(9) 0.7572(9) 0.5741(5) 0.080(7) Uani 1 1 d DG U . . .
C5_2 C 0.2507(8) 0.7914(10) 0.5886(7) 0.099(8) Uani 1 1 d DG U . . .
H5_2 H 0.221717 0.800028 0.578313 0.119 Uiso 1 1 calc R U . . .
C6_2 C 0.2645(9) 0.8130(9) 0.6179(7) 0.117(8) Uani 1 1 d DG U . . .
C7_2 C 0.3068(9) 0.8004(10) 0.6329(5) 0.098(8) Uani 1 1 d DG U . . .
H7_2 H 0.316262 0.815148 0.653007 0.117 Uiso 1 1 calc R U . . .
C8_2 C 0.2601(14) 0.7284(14) 0.5458(9) 0.073(7) Uani 1 1 d D U . . .
C9_2 C 0.2097(12) 0.8678(11) 0.6551(9) 0.198(10) Uani 1 1 d D U . . .
C10_2 C 0.1745(9) 0.8968(10) 0.6648(7) 0.225(11) Uani 1 1 d DG U . . .
C11_2 C 0.1412(12) 0.8816(13) 0.6877(9) 0.236(13) Uani 1 1 d DG U . . .
H11_2 H 0.143312 0.850791 0.696829 0.283 Uiso 1 1 calc R U . . .
C12_2 C 0.1048(13) 0.9116(17) 0.6973(10) 0.238(13) Uani 1 1 d DG U . . .
H12_2 H 0.082051 0.901197 0.713006 0.286 Uiso 1 1 calc R U . . .
C13_2 C 0.1017(13) 0.9567(15) 0.6840(11) 0.243(14) Uani 1 1 d DG U . . .
H13_2 H 0.076870 0.977193 0.690550 0.292 Uiso 1 1 calc R U . . .
C14_2 C 0.1351(16) 0.9719(12) 0.6610(12) 0.240(13) Uani 1 1 d DG U . . .
H14_2 H 0.132950 1.002782 0.651918 0.288 Uiso 1 1 calc R U . . .
C15_2 C 0.1714(14) 0.9420(11) 0.6514(10) 0.234(12) Uani 1 1 d DG U . . .
H15_2 H 0.194211 0.952377 0.635740 0.281 Uiso 1 1 calc R U . . .
O1_3 O 0.4187(9) 0.6556(8) 0.6715(6) 0.069(6) Uani 1 1 d D U . . .
O2_3 O 0.4068(9) 0.7131(8) 0.7110(6) 0.070(6) Uani 1 1 d D U . . .
O3_3 O 0.3236(9) 0.5149(9) 0.6716(6) 0.074(7) Uani 1 1 d D U . . .
O4_3 O 0.2666(9) 0.5023(9) 0.7113(6) 0.077(8) Uani 1 1 d D U . . .
O5_3 O 0.2685(9) 0.7216(10) 0.7786(5) 0.198(11) Uani 1 1 d D U . . .
N1_3 N 0.2704(11) 0.6519(12) 0.7762(8) 0.160(9) Uani 1 1 d D U . . .
H1_3 H 0.276229 0.631344 0.792020 0.192 Uiso 1 1 calc R U . . .
C1_3 C 0.3981(12) 0.6716(12) 0.6960(9) 0.074(7) Uani 1 1 d D U . . .
C2_3 C 0.3614(9) 0.6410(9) 0.7129(7) 0.090(7) Uani 1 1 d DG U . . .
C3_3 C 0.3511(9) 0.5965(9) 0.7003(6) 0.089(8) Uani 1 1 d DG U . . .
H3_3 H 0.369480 0.583932 0.682674 0.107 Uiso 1 1 calc R U . . .
C4_3 C 0.3140(10) 0.5705(8) 0.7135(7) 0.093(7) Uani 1 1 d DG U . . .
C5_3 C 0.2871(9) 0.5889(10) 0.7392(7) 0.113(8) Uani 1 1 d DG U . . .
H5_3 H 0.261765 0.571110 0.748219 0.136 Uiso 1 1 calc R U . . .
C6_3 C 0.2974(9) 0.6334(10) 0.7518(6) 0.125(8) Uani 1 1 d DG U . . .
C7_3 C 0.3345(10) 0.6595(8) 0.7387(7) 0.112(8) Uani 1 1 d DG U . . .
H7_3 H 0.341483 0.689917 0.747273 0.134 Uiso 1 1 calc R U . . .
C8_3 C 0.2992(14) 0.5255(13) 0.6964(10) 0.080(7) Uani 1 1 d D U . . .
C9_3 C 0.2411(11) 0.6802(11) 0.7923(7) 0.187(10) Uani 1 1 d D U . . .
C10_3 C 0.2058(9) 0.7006(10) 0.8100(6) 0.196(10) Uani 1 1 d D U . . .
C11_3 C 0.1633(10) 0.6767(13) 0.8144(11) 0.204(12) Uani 1 1 d D U . . .
H11_3 H 0.159473 0.645444 0.806381 0.245 Uiso 1 1 calc R U . . .
C12_3 C 0.1267(12) 0.6993(17) 0.8308(12) 0.208(12) Uani 1 1 d D U . . .
H12_3 H 0.096417 0.684870 0.831917 0.249 Uiso 1 1 calc R U . . .
C13_3 C 0.1342(15) 0.7427(17) 0.8454(12) 0.207(12) Uani 1 1 d D U . . .
H13_3 H 0.109648 0.756989 0.857939 0.248 Uiso 1 1 calc R U . . .
C14_3 C 0.1770(17) 0.7657(14) 0.8421(12) 0.199(12) Uani 1 1 d D U . . .
H14_3 H 0.182551 0.794641 0.853282 0.238 Uiso 1 1 calc R U . . .
C15_3 C 0.2119(14) 0.7461(12) 0.8222(12) 0.195(11) Uani 1 1 d D U . . .
H15_3 H 0.239521 0.763524 0.817056 0.234 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 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_3 Cu1 O3_3 91.5(11) . 4_565 ?
O1_3 Cu1 O3_1 171.1(10) . . ?
O3_3 Cu1 O3_1 88.7(11) 4_565 . ?
O1_3 Cu1 O1_2 88.5(11) . . ?
O3_3 Cu1 O1_2 170.8(10) 4_565 . ?
O3_1 Cu1 O1_2 89.8(10) . . ?
O1_3 Cu1 Cu2 85.4(7) . . ?
O3_3 Cu1 Cu2 84.4(7) 4_565 . ?
O3_1 Cu1 Cu2 85.8(7) . . ?
O1_2 Cu1 Cu2 86.4(7) . . ?
O2_3 Cu2 O4_3 90.1(11) . 4_565 ?
O2_3 Cu2 O2_2 88.0(11) . . ?
O4_3 Cu2 O2_2 170.6(10) 4_565 . ?
O2_3 Cu2 O4_1 169.1(10) . . ?
O4_3 Cu2 O4_1 88.8(11) 4_565 . ?
O2_2 Cu2 O4_1 91.4(10) . . ?
O2_3 Cu2 Cu1 84.7(7) . . ?
O4_3 Cu2 Cu1 85.7(7) 4_565 . ?
O2_2 Cu2 Cu1 84.9(7) . . ?
O4_1 Cu2 Cu1 84.5(7) . . ?
O1_1 Cu3 O1_1 87.1(13) 10_556 . ?
O1_1 Cu3 O3_2 168.6(11) 10_556 4_565 ?
O1_1 Cu3 O3_2 89.6(9) . 4_565 ?
O1_1 Cu3 O3_2 89.6(9) 10_556 11_566 ?
O1_1 Cu3 O3_2 168.6(11) . 11_566 ?
O3_2 Cu3 O3_2 91.5(14) 4_565 11_566 ?
O1_1 Cu3 Cu4 84.5(7) 10_556 . ?
O1_1 Cu3 Cu4 84.5(7) . . ?
O3_2 Cu3 Cu4 84.2(8) 4_565 . ?
O3_2 Cu3 Cu4 84.2(8) 11_566 . ?
O2_1 Cu4 O2_1 87.8(14) 10_556 . ?
O2_1 Cu4 O4_2 172.0(11) 10_556 4_565 ?
O2_1 Cu4 O4_2 91.2(9) . 4_565 ?
O2_1 Cu4 O4_2 91.2(9) 10_556 11_566 ?
O2_1 Cu4 O4_2 172.0(11) . 11_566 ?
O4_2 Cu4 O4_2 88.8(14) 4_565 11_566 ?
O2_1 Cu4 Cu3 86.0(7) 10_556 . ?
O2_1 Cu4 Cu3 86.0(7) . . ?
O4_2 Cu4 Cu3 86.1(8) 4_565 . ?
O4_2 Cu4 Cu3 86.1(8) 11_566 . ?
C1_1 O1_1 Cu3 123.1(18) . . ?
C1_1 O2_1 Cu4 117.7(16) . . ?
C8_1 O3_1 Cu1 119(2) . . ?
C8_1 O4_1 Cu2 120(2) . . ?
C9_1 N1_1 C6_1 165(3) . . ?
C9_1 N1_1 H1_1 97.7 . . ?
C6_1 N1_1 H1_1 97.7 . . ?
O1_1 C1_1 O2_1 128(2) . . ?
O1_1 C1_1 C2_1 118(3) . . ?
O2_1 C1_1 C2_1 114(2) . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C3_1 C2_1 C1_1 120(2) . . ?
C7_1 C2_1 C1_1 120(2) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 C8_1 119(2) . . ?
C3_1 C4_1 C8_1 119(2) . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
N1_1 C6_1 C5_1 119(2) . . ?
N1_1 C6_1 C7_1 116(2) . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
O3_1 C8_1 O4_1 130(3) . . ?
O3_1 C8_1 C4_1 113(3) . . ?
O4_1 C8_1 C4_1 115(3) . . ?
N1_1 C9_1 C10_1 160(2) . . ?
N1_1 C9_1 O5_1 89(2) . . ?
C10_1 C9_1 O5_1 111.1(16) . . ?
C9_1 C10_1 C11_1 121.2(8) . . ?
C9_1 C10_1 C15_1 118.8(8) . . ?
C11_1 C10_1 C15_1 120.0 . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C10_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C10_1 C15_1 H15_1 120.0 . . ?
C1_2 O1_2 Cu1 119.4(18) . . ?
C1_2 O2_2 Cu2 119.9(16) . . ?
C8_2 O3_2 Cu3 121(2) . 3_655 ?
C8_2 O4_2 Cu4 117(2) . 3_655 ?
C9_2 N1_2 C6_2 168(3) . . ?
C9_2 N1_2 H1_2 95.8 . . ?
C6_2 N1_2 H1_2 95.8 . . ?
O1_2 C1_2 O2_2 129(2) . . ?
O1_2 C1_2 C2_2 116(3) . . ?
O2_2 C1_2 C2_2 114(2) . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 C1_2 120(2) . . ?
C7_2 C2_2 C1_2 120(2) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 C8_2 120(2) . . ?
C5_2 C4_2 C8_2 119(2) . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
N1_2 C6_2 C5_2 120(2) . . ?
N1_2 C6_2 C7_2 120(2) . . ?
C5_2 C6_2 C7_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C2_2 C7_2 H7_2 120.0 . . ?
O3_2 C8_2 O4_2 131(3) . . ?
O3_2 C8_2 C4_2 115(3) . . ?
O4_2 C8_2 C4_2 114(3) . . ?
N1_2 C9_2 C10_2 156(3) . . ?
N1_2 C9_2 O5_2 92(3) . . ?
C10_2 C9_2 O5_2 111.9(18) . . ?
C9_2 C10_2 C11_2 120.3(8) . . ?
C9_2 C10_2 C15_2 119.7(8) . . ?
C11_2 C10_2 C15_2 120.0 . . ?
C12_2 C11_2 C10_2 120.0 . . ?
C12_2 C11_2 H11_2 120.0 . . ?
C10_2 C11_2 H11_2 120.0 . . ?
C11_2 C12_2 C13_2 120.0 . . ?
C11_2 C12_2 H12_2 120.0 . . ?
C13_2 C12_2 H12_2 120.0 . . ?
C12_2 C13_2 C14_2 120.0 . . ?
C12_2 C13_2 H13_2 120.0 . . ?
C14_2 C13_2 H13_2 120.0 . . ?
C13_2 C14_2 C15_2 120.0 . . ?
C13_2 C14_2 H14_2 120.0 . . ?
C15_2 C14_2 H14_2 120.0 . . ?
C14_2 C15_2 C10_2 120.0 . . ?
C14_2 C15_2 H15_2 120.0 . . ?
C10_2 C15_2 H15_2 120.0 . . ?
C1_3 O1_3 Cu1 122.6(19) . . ?
C1_3 O2_3 Cu2 119.8(17) . . ?
C8_3 O3_3 Cu1 120(2) . 3_655 ?
C8_3 O4_3 Cu2 118(2) . 3_655 ?
C9_3 N1_3 C6_3 161(3) . . ?
C9_3 N1_3 H1_3 99.4 . . ?
C6_3 N1_3 H1_3 99.4 . . ?
O1_3 C1_3 O2_3 127(2) . . ?
O1_3 C1_3 C2_3 118(3) . . ?
O2_3 C1_3 C2_3 115(3) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C3_3 C2_3 C1_3 120(2) . . ?
C7_3 C2_3 C1_3 120(2) . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 C8_3 119(2) . . ?
C5_3 C4_3 C8_3 120(2) . . ?
C4_3 C5_3 C6_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
N1_3 C6_3 C7_3 120(2) . . ?
N1_3 C6_3 C5_3 120(2) . . ?
C7_3 C6_3 C5_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
C2_3 C7_3 H7_3 120.0 . . ?
O3_3 C8_3 O4_3 130(3) . . ?
O3_3 C8_3 C4_3 114(3) . . ?
O4_3 C8_3 C4_3 115(3) . . ?
N1_3 C9_3 C10_3 168(3) . . ?
N1_3 C9_3 O5_3 88(2) . . ?
C10_3 C9_3 O5_3 103.9(17) . . ?
C9_3 C10_3 C15_3 119.4(15) . . ?
C9_3 C10_3 C11_3 119.9(15) . . ?
C15_3 C10_3 C11_3 120.6(17) . . ?
C12_3 C11_3 C10_3 119(2) . . ?
C12_3 C11_3 H11_3 120.5 . . ?
C10_3 C11_3 H11_3 120.5 . . ?
C13_3 C12_3 C11_3 120(2) . . ?
C13_3 C12_3 H12_3 120.1 . . ?
C11_3 C12_3 H12_3 120.1 . . ?
C12_3 C13_3 C14_3 121(2) . . ?
C12_3 C13_3 H13_3 119.6 . . ?
C14_3 C13_3 H13_3 119.6 . . ?
C13_3 C14_3 C15_3 119(2) . . ?
C13_3 C14_3 H14_3 120.3 . . ?
C15_3 C14_3 H14_3 120.3 . . ?
C14_3 C15_3 C10_3 119(2) . . ?
C14_3 C15_3 H15_3 120.4 . . ?
C10_3 C15_3 H15_3 120.4 . . ?
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_3 1.92(2) . ?
Cu1 O3_3 1.97(2) 4_565 ?
Cu1 O3_1 1.97(2) . ?
Cu1 O1_2 1.98(2) . ?
Cu1 Cu2 2.640(7) . ?
Cu2 O2_3 1.95(2) . ?
Cu2 O4_3 1.96(2) 4_565 ?
Cu2 O2_2 1.96(2) . ?
Cu2 O4_1 1.98(2) . ?
Cu3 O1_1 1.93(2) 10_556 ?
Cu3 O1_1 1.93(2) . ?
Cu3 O3_2 1.96(2) 4_565 ?
Cu3 O3_2 1.96(2) 11_566 ?
Cu3 Cu4 2.633(11) . ?
Cu4 O2_1 1.95(2) 10_556 ?
Cu4 O2_1 1.95(2) . ?
Cu4 O4_2 2.00(2) 4_565 ?
Cu4 O4_2 2.00(2) 11_566 ?
O1_1 C1_1 1.23(3) . ?
O2_1 C1_1 1.35(3) . ?
O3_1 C8_1 1.26(3) . ?
O4_1 C8_1 1.28(3) . ?
O5_1 C9_1 1.51(3) . ?
N1_1 C9_1 1.318(8) . ?
N1_1 C6_1 1.347(7) . ?
N1_1 H1_1 0.8800 . ?
C1_1 C2_1 1.514(11) . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 C8_1 1.51(3) . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.3900 . ?
C7_1 H7_1 0.9500 . ?
C9_1 C10_1 1.36(2) . ?
C10_1 C11_1 1.3900 . ?
C10_1 C15_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3900 . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
O1_2 C1_2 1.24(3) . ?
O2_2 C1_2 1.35(3) . ?
O3_2 C8_2 1.25(3) . ?
O4_2 C8_2 1.28(3) . ?
O5_2 C9_2 1.49(3) . ?
N1_2 C9_2 1.319(8) . ?
N1_2 C6_2 1.351(7) . ?
N1_2 H1_2 0.8800 . ?
C1_2 C2_2 1.513(11) . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 C8_2 1.50(3) . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C7_2 1.3900 . ?
C7_2 H7_2 0.9500 . ?
C9_2 C10_2 1.35(2) . ?
C10_2 C11_2 1.3900 . ?
C10_2 C15_2 1.3900 . ?
C11_2 C12_2 1.3900 . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.3900 . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.3900 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.3900 . ?
C14_2 H14_2 0.9500 . ?
C15_2 H15_2 0.9500 . ?
O1_3 C1_3 1.23(3) . ?
O2_3 C1_3 1.35(3) . ?
O3_3 C8_3 1.25(3) . ?
O4_3 C8_3 1.28(3) . ?
O5_3 C9_3 1.51(3) . ?
N1_3 C9_3 1.322(8) . ?
N1_3 C6_3 1.351(7) . ?
N1_3 H1_3 0.8800 . ?
C1_3 C2_3 1.516(11) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C4_3 C8_3 1.51(3) . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C7_3 1.3900 . ?
C7_3 H7_3 0.9500 . ?
C9_3 C10_3 1.36(2) . ?
C10_3 C15_3 1.391(16) . ?
C10_3 C11_3 1.393(16) . ?
C11_3 C12_3 1.385(17) . ?
C11_3 H11_3 0.9500 . ?
C12_3 C13_3 1.381(17) . ?
C12_3 H12_3 0.9500 . ?
C13_3 C14_3 1.384(17) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.386(17) . ?
C14_3 H14_3 0.9500 . ?
C15_3 H15_3 0.9500 . ?
