#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:01:31 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/27/7062700.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_7062700
loop_
_publ_author_name
'Das, Jayanta'
'Ta, Sabyasachi'
'Das, Debasis'
_publ_section_title
;
 A tetra-nuclear Cu(ii) complex of amide-imine conjugate: highly-selective
 ESIPT-based probe for OCl−
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18126
_journal_page_last               18129
_journal_paper_doi               10.1039/D3NJ02743K
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C64 H56 Cu4 N8 O16'
_chemical_formula_sum            'C64 H56 Cu4 N8 O16'
_chemical_formula_weight         1447.32
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-05-13
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-13 deposited with the CCDC.	2023-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   27.520(4)
_cell_length_b                   27.520(4)
_cell_length_c                   43.305(7)
_cell_measurement_temperature    150.00
_cell_volume                     28403(7)
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            99736
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.458
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    1.405
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_F_000             13320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.084
_refine_ls_abs_structure_details
;
 Flack x determined using 3553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         11175
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0402
_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)+(0.0467P)²+37.9960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0975
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                8421
_reflns_number_total             11175
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj02743k2.cif
_cod_data_source_block           nj-com-001861(1)
_cod_depositor_comments          'Adding full bibliography for 7062700.cif.'
_cod_original_cell_volume        28402(9)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               7062700
_shelx_shelxl_version_number     2019/1
_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_max   0.972
_shelx_estimated_absorpt_t_min   0.766
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1A-H1A = O1B-H1B = O1C-H1C = O1D-H1D
 0.9 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C15B(H15C,H15D), C15C(H15E,H15F), C15D(H15G,H15H)
3.b Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C8A(H8A), C12A(H12A), C13A(H13A),
 C14A(H14A), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C8B(H8B), C12B(H12B),
 C13B(H13B), C14B(H14B), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C8C(H8C),
 C12C(H12C), C13C(H13C), C14C(H14C), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D),
 C8D(H8D), C12D(H12D), C13D(H13D), C14D(H14D)
3.c Idealised Me refined as rotating group:
 C16A(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C16C(H16G,H16H,H16I), C16D(H16J,
 H16K,H16L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.68193(4) 0.66718(4) 0.49203(2) 0.0296(2) Uani 1 1 d . . . . .
Cu2 Cu 0.69450(4) 0.64533(4) 0.56449(2) 0.0289(2) Uani 1 1 d . . . . .
Cu3 Cu 0.68396(4) 0.75469(3) 0.55232(2) 0.0284(2) Uani 1 1 d . . . . .
Cu4 Cu 0.57299(4) 0.63894(3) 0.53314(2) 0.0282(2) Uani 1 1 d . . . . .
O1A O 0.7237(3) 0.7671(3) 0.38306(15) 0.067(2) Uani 1 1 d D . . . .
H1A H 0.727(5) 0.767(5) 0.4041(8) 0.101 Uiso 1 1 d D U . . .
O2A O 0.6404(2) 0.6483(2) 0.45372(13) 0.0389(13) Uani 1 1 d . . . . .
O3A O 0.72895(18) 0.69641(18) 0.52898(12) 0.0276(11) Uani 1 1 d . . . . .
O4A O 0.7834(2) 0.7119(2) 0.58116(11) 0.0348(13) Uani 1 1 d . . . . .
N1A N 0.7184(3) 0.7288(3) 0.43779(16) 0.0388(17) Uani 1 1 d . . . . .
N2A N 0.7358(3) 0.7286(3) 0.46784(15) 0.0316(15) Uani 1 1 d . . . . .
C1A C 0.6759(4) 0.7188(5) 0.3781(2) 0.050(2) Uani 1 1 d . . . . .
C2A C 0.6538(5) 0.7086(5) 0.3484(2) 0.067(3) Uani 1 1 d . . . . .
H2A H 0.671974 0.736490 0.332978 0.080 Uiso 1 1 calc R U . . .
C3A C 0.6071(5) 0.6601(6) 0.3411(2) 0.070(3) Uani 1 1 d . . . . .
H3A H 0.593482 0.653836 0.320485 0.084 Uiso 1 1 calc R U . . .
C4A C 0.5789(4) 0.6195(6) 0.3633(3) 0.080(4) Uani 1 1 d . . . . .
H4A H 0.545968 0.585388 0.358097 0.096 Uiso 1 1 calc R U . . .
C5A C 0.5992(4) 0.6292(5) 0.3934(2) 0.067(3) Uani 1 1 d . . . . .
H5A H 0.579593 0.601826 0.408928 0.080 Uiso 1 1 calc R U . . .
C6A C 0.6472(4) 0.6777(4) 0.4010(2) 0.046(2) Uani 1 1 d . . . . .
C7A C 0.6688(4) 0.6847(4) 0.43285(19) 0.036(2) Uani 1 1 d . . . . .
C8A C 0.7849(3) 0.7677(3) 0.47537(18) 0.0321(18) Uani 1 1 d . . . . .
H8A H 0.805772 0.795951 0.460491 0.038 Uiso 1 1 calc R U . . .
C9A C 0.8102(3) 0.7717(3) 0.50459(18) 0.0321(18) Uani 1 1 d . . . . .
C10A C 0.7835(3) 0.7374(3) 0.52980(18) 0.0279(17) Uani 1 1 d . . . . .
C11A C 0.8135(3) 0.7466(3) 0.55732(18) 0.0308(18) Uani 1 1 d . . . . .
C12A C 0.8690(3) 0.7886(3) 0.5595(2) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.888784 0.794484 0.578370 0.050 Uiso 1 1 calc R U . . .
C13A C 0.8958(3) 0.8221(3) 0.5342(2) 0.041(2) Uani 1 1 d . . . . .
H13A H 0.934028 0.850708 0.535687 0.049 Uiso 1 1 calc R U . . .
C14A C 0.8675(3) 0.8143(3) 0.5074(2) 0.042(2) Uani 1 1 d . . . . .
H14A H 0.886191 0.837584 0.490184 0.050 Uiso 1 1 calc R U . . .
C15A C 0.8123(4) 0.7118(4) 0.60856(19) 0.053(2) Uani 1 1 d . . . . .
H15A H 0.784581 0.690788 0.624987 0.063 Uiso 1 1 calc R U . . .
H15B H 0.836358 0.750867 0.615789 0.063 Uiso 1 1 calc R U . . .
C16A C 0.8480(5) 0.6853(5) 0.6028(3) 0.085(4) Uani 1 1 d . . . . .
H16A H 0.823970 0.646183 0.596397 0.102 Uiso 1 1 calc R U . . .
H16B H 0.867855 0.686456 0.621827 0.102 Uiso 1 1 calc R U . . .
H16C H 0.875276 0.705965 0.586497 0.102 Uiso 1 1 calc R U . . .
O1B O 0.8572(3) 0.9602(3) 0.54824(15) 0.0639(19) Uani 1 1 d D . . . .
H1B H 0.823(2) 0.929(3) 0.544(3) 0.096 Uiso 1 1 d D U . . .
O2B O 0.7450(2) 0.7995(2) 0.58095(11) 0.0310(12) Uani 1 1 d . . . . .
O3B O 0.6293(2) 0.71387(19) 0.51924(11) 0.0293(12) Uani 1 1 d . . . . .
O4B O 0.5382(2) 0.6511(2) 0.48701(12) 0.0330(12) Uani 1 1 d . . . . .
N1B N 0.7207(2) 0.8213(2) 0.52821(15) 0.0304(15) Uani 1 1 d . . . . .
N2B N 0.7692(3) 0.8640(2) 0.54179(15) 0.0319(15) Uani 1 1 d . . . . .
C1B C 0.8625(3) 0.9432(3) 0.57614(19) 0.0366(19) Uani 1 1 d . . . . .
C2B C 0.9062(3) 0.9817(3) 0.5942(2) 0.041(2) Uani 1 1 d . . . . .
H2B H 0.931184 1.018187 0.586449 0.049 Uiso 1 1 calc R U . . .
C3B C 0.9133(3) 0.9671(3) 0.6236(2) 0.039(2) Uani 1 1 d . . . . .
H3B H 0.942690 0.993826 0.636263 0.047 Uiso 1 1 calc R U . . .
C4B C 0.8777(3) 0.9134(3) 0.6348(2) 0.039(2) Uani 1 1 d . . . . .
H4B H 0.883236 0.903170 0.654850 0.047 Uiso 1 1 calc R U . . .
C5B C 0.8345(3) 0.8752(3) 0.61661(19) 0.0343(19) Uani 1 1 d . . . . .
H5B H 0.810049 0.838531 0.624351 0.041 Uiso 1 1 calc R U . . .
C6B C 0.8260(3) 0.8894(3) 0.58702(18) 0.0300(17) Uani 1 1 d . . . . .
C7B C 0.7769(3) 0.8476(3) 0.56895(18) 0.0284(17) Uani 1 1 d . . . . .
C8B C 0.7055(3) 0.8316(3) 0.50217(18) 0.0317(18) Uani 1 1 d . . . . .
H8B H 0.729030 0.867343 0.493116 0.038 Uiso 1 1 calc R U . . .
C9B C 0.6558(3) 0.7933(3) 0.48576(18) 0.0341(19) Uani 1 1 d . . . . .
C10B C 0.6192(3) 0.7378(3) 0.49473(17) 0.0282(17) Uani 1 1 d . . . . .
C11B C 0.5711(3) 0.7048(3) 0.47679(18) 0.0320(18) Uani 1 1 d . . . . .
C12B C 0.5958(3) 0.7827(3) 0.44279(19) 0.040(2) Uani 1 1 d . . . . .
H12B H 0.587807 0.798124 0.425182 0.048 Uiso 1 1 calc R U . . .
C13B C 0.5590(3) 0.7274(3) 0.45142(19) 0.040(2) Uani 1 1 d . . . . .
H13B H 0.525642 0.705253 0.439900 0.048 Uiso 1 1 calc R U . . .
C14B C 0.6430(3) 0.8147(3) 0.45937(18) 0.0372(19) Uani 1 1 d . . . . .
H14B H 0.667885 0.852187 0.453098 0.045 Uiso 1 1 calc R U . . .
C15B C 0.4860(3) 0.6175(3) 0.4708(2) 0.050(2) Uani 1 1 d . . . . .
H15C H 0.493362 0.611228 0.449246 0.060 Uiso 1 1 calc R U . . .
H15D H 0.463839 0.636804 0.470592 0.060 Uiso 1 1 calc R U . . .
C16B C 0.4544(4) 0.5625(4) 0.4875(2) 0.057(3) Uani 1 1 d . . . . .
H16D H 0.478233 0.545533 0.489403 0.069 Uiso 1 1 calc R U . . .
H16E H 0.420482 0.537318 0.475869 0.069 Uiso 1 1 calc R U . . .
H16F H 0.443991 0.568839 0.508126 0.069 Uiso 1 1 calc R U . . .
O1C O 0.4224(2) 0.5480(2) 0.61952(14) 0.0453(15) Uani 1 1 d D . . . .
H1C H 0.440(4) 0.543(4) 0.6033(15) 0.068 Uiso 1 1 d D U . . .
O2C O 0.5262(2) 0.6627(2) 0.55341(12) 0.0315(12) Uani 1 1 d . . . . .
O3C O 0.62021(19) 0.61013(19) 0.51786(12) 0.0294(12) Uani 1 1 d . . . . .
O4C O 0.6868(2) 0.5851(2) 0.48707(13) 0.0364(13) Uani 1 1 d . . . . .
N1C N 0.4825(2) 0.5712(2) 0.57072(14) 0.0320(15) Uani 1 1 d . . . . .
N2C N 0.5218(2) 0.5688(2) 0.55167(14) 0.0294(14) Uani 1 1 d . . . . .
C1C C 0.4273(3) 0.5990(3) 0.61674(19) 0.039(2) Uani 1 1 d . . . . .
C2C C 0.4062(3) 0.6180(4) 0.63955(19) 0.044(2) Uani 1 1 d . . . . .
H2C H 0.390599 0.596241 0.657688 0.053 Uiso 1 1 calc R U . . .
C3C C 0.4076(3) 0.6680(4) 0.6362(2) 0.046(2) Uani 1 1 d . . . . .
H3C H 0.393423 0.680880 0.652296 0.056 Uiso 1 1 calc R U . . .
C4C C 0.4290(4) 0.6999(4) 0.6101(2) 0.048(2) Uani 1 1 d . . . . .
H4C H 0.426988 0.733114 0.607291 0.057 Uiso 1 1 calc R U . . .
C5C C 0.4530(3) 0.6831(3) 0.5885(2) 0.042(2) Uani 1 1 d . . . . .
H5C H 0.469082 0.705727 0.570710 0.051 Uiso 1 1 calc R U . . .
C6C C 0.4547(3) 0.6340(3) 0.59157(17) 0.0306(18) Uani 1 1 d . . . . .
C7C C 0.4895(3) 0.6223(3) 0.56990(17) 0.0291(17) Uani 1 1 d . . . . .
C8C C 0.5169(3) 0.5212(3) 0.54669(17) 0.0331(19) Uani 1 1 d . . . . .
H8C H 0.485997 0.489452 0.555918 0.040 Uiso 1 1 calc R U . . .
C9C C 0.5548(3) 0.5117(3) 0.52798(18) 0.0312(18) Uani 1 1 d . . . . .
C10C C 0.6045(3) 0.5551(3) 0.51456(18) 0.0309(17) Uani 1 1 d . . . . .
C11C C 0.6388(3) 0.5403(3) 0.49834(19) 0.0357(19) Uani 1 1 d . . . . .
C12C C 0.6247(4) 0.4858(3) 0.4943(2) 0.043(2) Uani 1 1 d . . . . .
H12C H 0.648336 0.476831 0.482614 0.051 Uiso 1 1 calc R U . . .
C13C C 0.5755(4) 0.4433(3) 0.5073(2) 0.044(2) Uani 1 1 d . . . . .
H13C H 0.565963 0.405228 0.504693 0.053 Uiso 1 1 calc R U . . .
C14C C 0.5413(3) 0.4557(3) 0.52364(19) 0.038(2) Uani 1 1 d . . . . .
H14C H 0.507705 0.426286 0.532291 0.046 Uiso 1 1 calc R U . . .
C15C C 0.7279(4) 0.5728(4) 0.4752(3) 0.057(3) Uani 1 1 d . . . . .
H15E H 0.714531 0.550997 0.455839 0.068 Uiso 1 1 calc R U . . .
H15F H 0.735715 0.550636 0.490406 0.068 Uiso 1 1 calc R U . . .
C16C C 0.7793(4) 0.6276(4) 0.4694(3) 0.080(4) Uani 1 1 d . . . . .
H16G H 0.771933 0.647426 0.452926 0.096 Uiso 1 1 calc R U . . .
H16H H 0.809911 0.621271 0.463211 0.096 Uiso 1 1 calc R U . . .
H16I H 0.789829 0.650182 0.488326 0.096 Uiso 1 1 calc R U . . .
O1D O 0.6565(3) 0.4484(2) 0.60662(18) 0.0609(18) Uani 1 1 d D . . . .
H1D H 0.651(5) 0.477(3) 0.611(3) 0.091 Uiso 1 1 d D U . . .
O2D O 0.7235(2) 0.5963(2) 0.55434(12) 0.0347(13) Uani 1 1 d . . . . .
O3D O 0.65425(19) 0.68448(19) 0.57633(12) 0.0277(12) Uani 1 1 d . . . . .
O4D O 0.6224(2) 0.7582(2) 0.58781(12) 0.0370(13) Uani 1 1 d . . . . .
N1D N 0.6718(3) 0.5484(2) 0.59667(17) 0.0382(17) Uani 1 1 d . . . . .
N2D N 0.6600(2) 0.5927(2) 0.59741(15) 0.0313(15) Uani 1 1 d . . . . .
C1D C 0.7002(4) 0.4643(3) 0.5873(2) 0.043(2) Uani 1 1 d . . . . .
C2D C 0.7217(4) 0.4278(3) 0.5840(2) 0.056(3) Uani 1 1 d . . . . .
H2D H 0.704704 0.393202 0.594882 0.068 Uiso 1 1 calc R U . . .
C3D C 0.7664(4) 0.4414(4) 0.5655(2) 0.050(2) Uani 1 1 d . . . . .
H3D H 0.780622 0.416421 0.563818 0.060 Uiso 1 1 calc R U . . .
C4D C 0.7915(4) 0.4911(4) 0.5492(2) 0.046(2) Uani 1 1 d . . . . .
H4D H 0.822987 0.500728 0.536306 0.056 Uiso 1 1 calc R U . . .
C5D C 0.7697(4) 0.5268(3) 0.5519(2) 0.042(2) Uani 1 1 d . . . . .
H5D H 0.786539 0.560842 0.540469 0.050 Uiso 1 1 calc R U . . .
C6D C 0.7246(3) 0.5146(3) 0.57044(19) 0.0347(19) Uani 1 1 d . . . . .
C7D C 0.7056(3) 0.5559(3) 0.57357(18) 0.0307(18) Uani 1 1 d . . . . .
C8D C 0.6316(3) 0.5945(3) 0.62037(19) 0.0338(19) Uani 1 1 d . . . . .
H8D H 0.619982 0.566118 0.635695 0.041 Uiso 1 1 calc R U . . .
C9D C 0.6161(3) 0.6371(3) 0.62431(18) 0.0332(19) Uani 1 1 d . . . . .
C10D C 0.6277(3) 0.6793(3) 0.60317(18) 0.0312(18) Uani 1 1 d . . . . .
C11D C 0.6093(3) 0.7174(3) 0.60975(18) 0.0334(19) Uani 1 1 d . . . . .
C12D C 0.5802(3) 0.7130(3) 0.63647(19) 0.042(2) Uani 1 1 d . . . . .
H12D H 0.567960 0.739087 0.640578 0.050 Uiso 1 1 calc R U . . .
C13D C 0.5688(4) 0.6701(4) 0.6576(2) 0.050(2) Uani 1 1 d . . . . .
H13D H 0.549076 0.667056 0.676106 0.061 Uiso 1 1 calc R U . . .
C14D C 0.5859(3) 0.6330(4) 0.6515(2) 0.043(2) Uani 1 1 d . . . . .
H14D H 0.577527 0.603611 0.665690 0.051 Uiso 1 1 calc R U . . .
C15D C 0.5957(4) 0.7918(4) 0.5903(2) 0.049(2) Uani 1 1 d . . . . .
H15G H 0.608379 0.815200 0.609160 0.059 Uiso 1 1 calc R U . . .
H15H H 0.554384 0.767477 0.591207 0.059 Uiso 1 1 calc R U . . .
C16D C 0.6121(5) 0.8280(5) 0.5623(3) 0.079(4) Uani 1 1 d . . . . .
H16J H 0.653051 0.851115 0.561348 0.095 Uiso 1 1 calc R U . . .
H16K H 0.595622 0.852387 0.563247 0.095 Uiso 1 1 calc R U . . .
H16L H 0.598366 0.804363 0.543804 0.095 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 0.0033 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
O2A Cu1 O3A 172.6(2) . . ?
O2A Cu1 O3B 96.91(19) . . ?
O2A Cu1 O3C 96.6(2) . . ?
O2A Cu1 O4C 88.4(2) . . ?
O3A Cu1 O3B 81.15(17) . . ?
O3A Cu1 O3C 89.6(2) . . ?
O3A Cu1 O4C 97.25(19) . . ?
N2A Cu1 O2A 82.0(3) . . ?
N2A Cu1 O3A 91.3(2) . . ?
N2A Cu1 O3B 100.7(2) . . ?
N2A Cu1 O3C 171.4(2) . . ?
N2A Cu1 O4C 114.2(2) . . ?
O3C Cu1 O3B 70.93(17) . . ?
O3C Cu1 O4C 74.17(18) . . ?
O4C Cu1 O3B 145.07(17) . . ?
O3A Cu2 O4A 74.88(19) . . ?
O3A Cu2 O3C 71.31(18) . . ?
O4A Cu2 O3C 146.19(17) . . ?
O2D Cu2 O3A 95.8(2) . . ?
O2D Cu2 O4A 88.9(2) . . ?
O2D Cu2 O3C 94.75(19) . . ?
O2D Cu2 O3D 171.2(2) . . ?
O3D Cu2 O3A 90.8(2) . . ?
O3D Cu2 O4A 98.50(19) . . ?
O3D Cu2 O3C 81.82(18) . . ?
N2D Cu2 O3A 177.0(2) . . ?
N2D Cu2 O4A 107.1(2) . . ?
N2D Cu2 O3C 106.7(2) . . ?
N2D Cu2 O2D 82.1(2) . . ?
N2D Cu2 O3D 91.0(2) . . ?
O2B Cu3 O3A 96.28(18) . . ?
O2B Cu3 O3B 172.8(2) . . ?
O2B Cu3 O3D 95.1(2) . . ?
O2B Cu3 O4D 88.2(2) . . ?
O3B Cu3 O3A 80.39(18) . . ?
O3B Cu3 O3D 90.0(2) . . ?
O3B Cu3 O4D 98.1(2) . . ?
N1B Cu3 O3A 100.9(2) . . ?
N1B Cu3 O2B 82.2(2) . . ?
N1B Cu3 O3B 92.1(2) . . ?
N1B Cu3 O3D 172.7(2) . . ?
N1B Cu3 O4D 111.7(2) . . ?
O3D Cu3 O3A 72.59(17) . . ?
O3D Cu3 O4D 74.88(19) . . ?
O4D Cu3 O3A 147.43(16) . . ?
O3B Cu4 O4B 75.45(19) . . ?
O3B Cu4 O3D 71.77(17) . . ?
O4B Cu4 O3D 147.15(16) . . ?
O2C Cu4 O3B 95.4(2) . . ?
O2C Cu4 O4B 87.1(2) . . ?
O2C Cu4 O3C 172.3(2) . . ?
O2C Cu4 O3D 93.79(19) . . ?
O3C Cu4 O3B 89.2(2) . . ?
O3C Cu4 O4B 100.0(2) . . ?
O3C Cu4 O3D 81.82(18) . . ?
N2C Cu4 O3B 172.9(2) . . ?
N2C Cu4 O4B 111.1(2) . . ?
N2C Cu4 O2C 82.6(2) . . ?
N2C Cu4 O3C 92.1(2) . . ?
N2C Cu4 O3D 101.5(2) . . ?
C1A O1A H1A 102(8) . . ?
C7A O2A Cu1 110.3(5) . . ?
Cu1 O3A Cu2 111.1(2) . . ?
Cu1 O3A Cu3 98.43(18) . . ?
Cu2 O3A Cu3 86.05(17) . . ?
C10A O3A Cu1 126.3(5) . . ?
C10A O3A Cu2 120.6(5) . . ?
C10A O3A Cu3 98.2(4) . . ?
C11A O4A Cu2 110.3(4) . . ?
C11A O4A C15A 119.0(6) . . ?
C15A O4A Cu2 128.7(5) . . ?
C7A N1A N2A 110.6(6) . . ?
N1A N2A Cu1 113.6(5) . . ?
C8A N2A Cu1 129.1(6) . . ?
C8A N2A N1A 117.2(7) . . ?
O1A C1A C2A 117.5(10) . . ?
O1A C1A C6A 124.1(8) . . ?
C2A C1A C6A 118.4(10) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A C1A 121.5(11) . . ?
C3A C2A H2A 119.3 . . ?
C2A C3A H3A 119.7 . . ?
C2A C3A C4A 120.6(10) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 120.4 . . ?
C3A C4A C5A 119.2(11) . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A C4A 120.8(11) . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A C7A 121.6(9) . . ?
C5A C6A C1A 119.6(9) . . ?
C5A C6A C7A 118.7(9) . . ?
O2A C7A N1A 123.5(7) . . ?
O2A C7A C6A 120.5(8) . . ?
N1A C7A C6A 116.0(8) . . ?
N2A C8A H8A 117.9 . . ?
N2A C8A C9A 124.2(7) . . ?
C9A C8A H8A 117.9 . . ?
C8A C9A C14A 115.9(7) . . ?
C10A C9A C8A 125.1(7) . . ?
C10A C9A C14A 118.9(7) . . ?
O3A C10A C9A 122.3(7) . . ?
O3A C10A C11A 118.8(7) . . ?
C9A C10A C11A 118.8(7) . . ?
O4A C11A C10A 114.8(6) . . ?
O4A C11A C12A 124.2(7) . . ?
C12A C11A C10A 121.0(7) . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.1(8) . . ?
C13A C12A H12A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A C12A 120.0(8) . . ?
C14A C13A H13A 120.0 . . ?
C9A C14A H14A 119.4 . . ?
C13A C14A C9A 121.1(8) . . ?
C13A C14A H14A 119.4 . . ?
O4A C15A H15A 109.4 . . ?
O4A C15A H15B 109.4 . . ?
O4A C15A C16A 111.1(8) . . ?
H15A C15A H15B 108.0 . . ?
C16A C15A H15A 109.4 . . ?
C16A C15A H15B 109.4 . . ?
C15A C16A H16A 109.5 . . ?
C15A C16A H16B 109.5 . . ?
C15A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C1B O1B H1B 95(7) . . ?
C7B O2B Cu3 108.9(5) . . ?
Cu3 O3B Cu1 98.9(2) . . ?
Cu4 O3B Cu1 87.87(17) . . ?
Cu4 O3B Cu3 110.7(2) . . ?
C10B O3B Cu1 100.5(4) . . ?
C10B O3B Cu3 125.4(4) . . ?
C10B O3B Cu4 120.5(4) . . ?
C11B O4B Cu4 109.8(4) . . ?
C11B O4B C15B 116.4(6) . . ?
C15B O4B Cu4 132.8(5) . . ?
N2B N1B Cu3 113.9(5) . . ?
C8B N1B Cu3 128.3(5) . . ?
C8B N1B N2B 117.7(6) . . ?
C7B N2B N1B 109.8(6) . . ?
O1B C1B C2B 116.8(7) . . ?
O1B C1B C6B 122.2(7) . . ?
C2B C1B C6B 120.9(8) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B C1B 119.6(7) . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B H3B 119.8 . . ?
C2B C3B C4B 120.4(8) . . ?
C4B C3B H3B 119.8 . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B C3B 119.7(8) . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B H5B 119.6 . . ?
C4B C5B C6B 120.9(7) . . ?
C6B C5B H5B 119.6 . . ?
C1B C6B C5B 118.5(7) . . ?
C1B C6B C7B 122.6(7) . . ?
C5B C6B C7B 118.8(7) . . ?
O2B C7B N2B 125.1(7) . . ?
O2B C7B C6B 118.4(7) . . ?
N2B C7B C6B 116.5(7) . . ?
N1B C8B H8B 117.6 . . ?
N1B C8B C9B 124.8(7) . . ?
C9B C8B H8B 117.6 . . ?
C10B C9B C8B 124.5(7) . . ?
C10B C9B C14B 119.2(7) . . ?
C14B C9B C8B 116.2(7) . . ?
O3B C10B C9B 122.6(7) . . ?
O3B C10B C11B 118.6(6) . . ?
C9B C10B C11B 118.7(7) . . ?
O4B C11B C10B 114.7(6) . . ?
O4B C11B C13B 124.5(7) . . ?
C13B C11B C10B 120.7(7) . . ?
C13B C12B H12B 119.8 . . ?
C14B C12B H12B 119.8 . . ?
C14B C12B C13B 120.3(8) . . ?
C11B C13B C12B 119.8(8) . . ?
C11B C13B H13B 120.1 . . ?
C12B C13B H13B 120.1 . . ?
C9B C14B H14B 119.4 . . ?
C12B C14B C9B 121.2(7) . . ?
C12B C14B H14B 119.4 . . ?
O4B C15B H15C 110.2 . . ?
O4B C15B H15D 110.2 . . ?
O4B C15B C16B 107.6(7) . . ?
H15C C15B H15D 108.5 . . ?
C16B C15B H15C 110.2 . . ?
C16B C15B H15D 110.2 . . ?
C15B C16B H16D 109.5 . . ?
C15B C16B H16E 109.5 . . ?
C15B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C1C O1C H1C 108(6) . . ?
C7C O2C Cu4 109.4(4) . . ?
Cu1 O3C Cu2 86.70(17) . . ?
Cu4 O3C Cu1 110.6(2) . . ?
Cu4 O3C Cu2 98.1(2) . . ?
C10C O3C Cu1 119.5(4) . . ?
C10C O3C Cu2 104.0(4) . . ?
C10C O3C Cu4 125.8(4) . . ?
C11C O4C Cu1 110.0(4) . . ?
C11C O4C C15C 115.8(6) . . ?
C15C O4C Cu1 134.2(5) . . ?
C7C N1C N2C 109.5(6) . . ?
N1C N2C Cu4 113.6(4) . . ?
C8C N2C Cu4 128.2(5) . . ?
C8C N2C N1C 117.8(6) . . ?
O1C C1C C2C 119.4(8) . . ?
O1C C1C C6C 121.7(7) . . ?
C2C C1C C6C 119.0(8) . . ?
C1C C2C H2C 119.9 . . ?
C3C C2C C1C 120.1(8) . . ?
C3C C2C H2C 119.9 . . ?
C2C C3C H3C 119.3 . . ?
C2C C3C C4C 121.4(8) . . ?
C4C C3C H3C 119.3 . . ?
C3C C4C H4C 120.8 . . ?
C5C C4C C3C 118.5(8) . . ?
C5C C4C H4C 120.8 . . ?
C4C C5C H5C 119.0 . . ?
C4C C5C C6C 122.0(8) . . ?
C6C C5C H5C 119.0 . . ?
C1C C6C C7C 121.8(7) . . ?
C5C C6C C1C 118.4(7) . . ?
C5C C6C C7C 119.5(7) . . ?
O2C C7C N1C 124.7(7) . . ?
O2C C7C C6C 118.6(6) . . ?
N1C C7C C6C 116.6(7) . . ?
N2C C8C H8C 117.7 . . ?
N2C C8C C9C 124.7(7) . . ?
C9C C8C H8C 117.7 . . ?
C10C C9C C8C 123.9(7) . . ?
C14C C9C C8C 117.0(7) . . ?
C14C C9C C10C 119.0(7) . . ?
O3C C10C C9C 122.2(6) . . ?
O3C C10C C11C 119.7(7) . . ?
C11C C10C C9C 118.1(7) . . ?
O4C C11C C10C 113.9(6) . . ?
C12C C11C O4C 124.2(7) . . ?
C12C C11C C10C 121.8(7) . . ?
C11C C12C H12C 120.1 . . ?
C11C C12C C13C 119.9(8) . . ?
C13C C12C H12C 120.1 . . ?
C12C C13C H13C 119.8 . . ?
C14C C13C C12C 120.4(7) . . ?
C14C C13C H13C 119.8 . . ?
C9C C14C H14C 119.6 . . ?
C13C C14C C9C 120.8(7) . . ?
C13C C14C H14C 119.6 . . ?
O4C C15C H15E 110.4 . . ?
O4C C15C H15F 110.4 . . ?
O4C C15C C16C 106.5(7) . . ?
H15E C15C H15F 108.6 . . ?
C16C C15C H15E 110.4 . . ?
C16C C15C H15F 110.4 . . ?
C15C C16C H16G 109.5 . . ?
C15C C16C H16H 109.5 . . ?
C15C C16C H16I 109.5 . . ?
H16G C16C H16H 109.5 . . ?
H16G C16C H16I 109.5 . . ?
H16H C16C H16I 109.5 . . ?
C1D O1D H1D 112(8) . . ?
C7D O2D Cu2 110.3(5) . . ?
Cu2 O3D Cu3 109.2(2) . . ?
Cu2 O3D Cu4 97.37(19) . . ?
Cu3 O3D Cu4 86.05(18) . . ?
C10D O3D Cu2 126.6(4) . . ?
C10D O3D Cu3 119.7(4) . . ?
C10D O3D Cu4 105.7(4) . . ?
C11D O4D Cu3 108.8(4) . . ?
C11D O4D C15D 117.6(6) . . ?
C15D O4D Cu3 133.6(5) . . ?
C7D N1D N2D 109.5(6) . . ?
N1D N2D Cu2 113.3(5) . . ?
C8D N2D Cu2 129.2(5) . . ?
C8D N2D N1D 117.4(6) . . ?
O1D C1D C2D 117.3(8) . . ?
O1D C1D C6D 123.4(7) . . ?
C2D C1D C6D 119.2(9) . . ?
C1D C2D H2D 119.6 . . ?
C3D C2D C1D 120.8(9) . . ?
C3D C2D H2D 119.6 . . ?
C2D C3D H3D 119.6 . . ?
C2D C3D C4D 120.9(8) . . ?
C4D C3D H3D 119.6 . . ?
C3D C4D H4D 120.7 . . ?
C3D C4D C5D 118.5(9) . . ?
C5D C4D H4D 120.7 . . ?
C4D C5D H5D 118.8 . . ?
C6D C5D C4D 122.4(8) . . ?
C6D C5D H5D 118.8 . . ?
C1D C6D C7D 122.3(8) . . ?
C5D C6D C1D 118.2(7) . . ?
C5D C6D C7D 119.4(7) . . ?
O2D C7D N1D 124.7(7) . . ?
O2D C7D C6D 118.8(7) . . ?
N1D C7D C6D 116.5(7) . . ?
N2D C8D H8D 118.1 . . ?
N2D C8D C9D 123.8(7) . . ?
C9D C8D H8D 118.1 . . ?
C10D C9D C8D 124.4(7) . . ?
C10D C9D C14D 119.7(8) . . ?
C14D C9D C8D 115.8(7) . . ?
O3D C10D C9D 123.0(7) . . ?
O3D C10D C11D 118.6(7) . . ?
C9D C10D C11D 118.3(7) . . ?
O4D C11D C10D 115.1(7) . . ?
O4D C11D C12D 123.8(7) . . ?
C12D C11D C10D 121.1(7) . . ?
C11D C12D H12D 120.1 . . ?
C11D C12D C13D 119.8(8) . . ?
C13D C12D H12D 120.1 . . ?
C12D C13D H13D 120.1 . . ?
C14D C13D C12D 119.7(8) . . ?
C14D C13D H13D 120.1 . . ?
C9D C14D H14D 119.4 . . ?
C13D C14D C9D 121.3(8) . . ?
C13D C14D H14D 119.4 . . ?
O4D C15D H15G 110.4 . . ?
O4D C15D H15H 110.4 . . ?
O4D C15D C16D 106.7(7) . . ?
H15G C15D H15H 108.6 . . ?
C16D C15D H15G 110.4 . . ?
C16D C15D H15H 110.4 . . ?
C15D C16D H16J 109.5 . . ?
C15D C16D H16K 109.5 . . ?
C15D C16D H16L 109.5 . . ?
H16J C16D H16K 109.5 . . ?
H16J C16D H16L 109.5 . . ?
H16K C16D H16L 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 O2A 1.932(5) . ?
Cu1 O3A 1.960(5) . ?
Cu1 N2A 1.910(6) . ?
Cu1 O3B 2.645(5) . ?
Cu1 O3C 1.983(5) . ?
Cu1 O4C 2.338(5) . ?
Cu2 O3A 1.977(5) . ?
Cu2 O4A 2.320(5) . ?
Cu2 O3C 2.686(5) . ?
Cu2 O2D 1.930(5) . ?
Cu2 O3D 1.960(5) . ?
Cu2 N2D 1.912(6) . ?
Cu3 O3A 2.667(5) . ?
Cu3 O2B 1.951(5) . ?
Cu3 O3B 1.971(5) . ?
Cu3 N1B 1.903(6) . ?
Cu3 O3D 1.976(5) . ?
Cu3 O4D 2.325(5) . ?
Cu4 O3B 1.955(5) . ?
Cu4 O4B 2.310(5) . ?
Cu4 O2C 1.923(5) . ?
Cu4 O3C 1.946(5) . ?
Cu4 N2C 1.906(6) . ?
Cu4 O3D 2.696(5) . ?
O1A H1A 0.91(3) . ?
O1A C1A 1.340(12) . ?
O2A C7A 1.285(10) . ?
O3A C10A 1.354(8) . ?
O4A C11A 1.369(9) . ?
O4A C15A 1.428(9) . ?
N1A N2A 1.388(9) . ?
N1A C7A 1.313(10) . ?
N2A C8A 1.278(10) . ?
C1A C2A 1.388(13) . ?
C1A C6A 1.412(13) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.349(16) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.382(16) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.392(14) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.367(13) . ?
C6A C7A 1.475(12) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.422(11) . ?
C9A C10A 1.389(10) . ?
C9A C14A 1.424(10) . ?
C10A C11A 1.399(11) . ?
C11A C12A 1.383(11) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(12) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.354(12) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.510(14) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
O1B H1B 0.92(3) . ?
O1B C1B 1.331(10) . ?
O2B C7B 1.278(9) . ?
O3B C10B 1.349(9) . ?
O4B C11B 1.366(9) . ?
O4B C15B 1.443(9) . ?
N1B N2B 1.391(8) . ?
N1B C8B 1.283(9) . ?
N2B C7B 1.314(10) . ?
C1B C2B 1.382(11) . ?
C1B C6B 1.391(10) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.377(12) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(11) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.374(11) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.394(11) . ?
C6B C7B 1.486(10) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.432(10) . ?
C9B C10B 1.400(10) . ?
C9B C14B 1.408(11) . ?
C10B C11B 1.406(10) . ?
C11B C13B 1.382(11) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.394(11) . ?
C12B C14B 1.353(11) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B C16B 1.499(12) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
O1C H1C 0.90(3) . ?
O1C C1C 1.347(10) . ?
O2C C7C 1.282(9) . ?
O3C C10C 1.358(9) . ?
O4C C11C 1.371(9) . ?
O4C C15C 1.429(9) . ?
N1C N2C 1.388(8) . ?
N1C C7C 1.322(9) . ?
N2C C8C 1.266(9) . ?
C1C C2C 1.373(11) . ?
C1C C6C 1.400(11) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.364(12) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.370(12) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.354(11) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.382(11) . ?
C6C C7C 1.485(10) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.445(10) . ?
C9C C10C 1.414(11) . ?
C9C C14C 1.405(10) . ?
C10C C11C 1.391(11) . ?
C11C C12C 1.358(11) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.390(12) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.353(11) . ?
C14C H14C 0.9500 . ?
C15C H15E 0.9900 . ?
C15C H15F 0.9900 . ?
C15C C16C 1.483(13) . ?
C16C H16G 0.9800 . ?
C16C H16H 0.9800 . ?
C16C H16I 0.9800 . ?
O1D H1D 0.90(3) . ?
O1D C1D 1.345(11) . ?
O2D C7D 1.274(9) . ?
O3D C10D 1.342(9) . ?
O4D C11D 1.375(9) . ?
O4D C15D 1.446(9) . ?
N1D N2D 1.410(9) . ?
N1D C7D 1.311(10) . ?
N2D C8D 1.281(10) . ?
C1D C2D 1.403(12) . ?
C1D C6D 1.406(11) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.353(13) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.382(12) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.388(11) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.372(11) . ?
C6D C7D 1.475(10) . ?
C8D H8D 0.9500 . ?
C8D C9D 1.443(11) . ?
C9D C10D 1.386(11) . ?
C9D C14D 1.411(11) . ?
C10D C11D 1.402(11) . ?
C11D C12D 1.377(11) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.400(12) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.345(12) . ?
C14D H14D 0.9500 . ?
C15D H15G 0.9900 . ?
C15D H15H 0.9900 . ?
C15D C16D 1.488(13) . ?
C16D H16J 0.9800 . ?
C16D H16K 0.9800 . ?
C16D H16L 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A H1A N1A 0.91(3) 1.74(7) 2.568(9) 148(11) . yes
C8A H8A O1C 0.95 2.58 3.183(9) 121.9 11_554 yes
O1B H1B N2B 0.92(3) 1.66(4) 2.557(8) 164(11) . yes
C8B H8B O1C 0.95 2.36 2.978(9) 122.7 11_554 yes
O1C H1C N1C 0.90(3) 1.74(6) 2.560(8) 149(9) . yes
C8C H8C O1A 0.95 2.62 3.378(10) 137.1 17_544 yes
O1D H1D N1D 0.90(3) 1.86(8) 2.605(8) 138(10) . yes
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O2A C7A N1A -1.2(9) . . . . ?
Cu1 O2A C7A C6A 176.7(5) . . . . ?
Cu1 O3A C10A C9A 12.8(9) . . . . ?
Cu1 O3A C10A C11A -169.1(5) . . . . ?
Cu1 N2A C8A C9A 2.1(11) . . . . ?
Cu1 O3B C10B C9B -92.7(7) . . . . ?
Cu1 O3B C10B C11B 84.8(6) . . . . ?
Cu1 O3C C10C C9C -168.4(6) . . . . ?
Cu1 O3C C10C C11C 13.8(9) . . . . ?
Cu1 O4C C11C C10C -10.9(8) . . . . ?
Cu1 O4C C11C C12C 168.8(7) . . . . ?
Cu1 O4C C15C C16C 9.4(13) . . . . ?
Cu2 O3A C10A C9A 175.7(5) . . . . ?
Cu2 O3A C10A C11A -6.3(8) . . . . ?
Cu2 O4A C11A C10A 4.7(7) . . . . ?
Cu2 O4A C11A C12A -176.3(6) . . . . ?
Cu2 O4A C15A C16A 92.1(8) . . . . ?
Cu2 O3C C10C C9C 97.5(7) . . . . ?
Cu2 O3C C10C C11C -80.4(7) . . . . ?
Cu2 O2D C7D N1D 0.8(9) . . . . ?
Cu2 O2D C7D C6D -178.0(5) . . . . ?
Cu2 O3D C10D C9D -12.7(10) . . . . ?
Cu2 O3D C10D C11D 169.4(5) . . . . ?
Cu2 N2D C8D C9D 5.3(11) . . . . ?
Cu3 O3A C10A C9A -94.1(7) . . . . ?
Cu3 O3A C10A C11A 84.0(6) . . . . ?
Cu3 O2B C7B N2B 0.5(9) . . . . ?
Cu3 O2B C7B C6B 179.0(5) . . . . ?
Cu3 O3B C10B C9B 16.2(10) . . . . ?
Cu3 O3B C10B C11B -166.3(5) . . . . ?
Cu3 N1B N2B C7B -1.5(7) . . . . ?
Cu3 N1B C8B C9B 0.3(11) . . . . ?
Cu3 O3D C10D C9D -166.2(6) . . . . ?
Cu3 O3D C10D C11D 15.9(8) . . . . ?
Cu3 O4D C11D C10D -9.6(7) . . . . ?
Cu3 O4D C11D C12D 170.5(6) . . . . ?
Cu3 O4D C15D C16D 3.3(11) . . . . ?
Cu4 O3B C10B C9B 173.5(5) . . . . ?
Cu4 O3B C10B C11B -9.0(9) . . . . ?
Cu4 O4B C11B C10B 4.8(7) . . . . ?
Cu4 O4B C11B C13B -173.6(6) . . . . ?
Cu4 O4B C15B C16B -7.6(10) . . . . ?
Cu4 O2C C7C N1C -4.8(9) . . . . ?
Cu4 O2C C7C C6C 170.2(5) . . . . ?
Cu4 O3C C10C C9C -13.5(10) . . . . ?
Cu4 O3C C10C C11C 168.6(5) . . . . ?
Cu4 N2C C8C C9C 7.9(11) . . . . ?
Cu4 O3D C10D C9D 99.3(7) . . . . ?
Cu4 O3D C10D C11D -78.6(7) . . . . ?
O1A C1A C2A C3A 177.2(9) . . . . ?
O1A C1A C6A C5A -178.5(8) . . . . ?
O1A C1A C6A C7A -1.1(13) . . . . ?
O3A C10A C11A O4A 0.2(9) . . . . ?
O3A C10A C11A C12A -178.8(6) . . . . ?
O4A C11A C12A C13A -179.2(7) . . . . ?
N1A N2A C8A C9A -176.3(6) . . . . ?
N2A N1A C7A O2A 2.3(10) . . . . ?
N2A N1A C7A C6A -175.7(6) . . . . ?
N2A C8A C9A C10A -6.8(12) . . . . ?
N2A C8A C9A C14A 172.7(7) . . . . ?
C1A C2A C3A C4A 1.8(15) . . . . ?
C1A C6A C7A O2A 176.3(7) . . . . ?
C1A C6A C7A N1A -5.7(11) . . . . ?
C2A C1A C6A C5A 0.8(13) . . . . ?
C2A C1A C6A C7A 178.3(8) . . . . ?
C2A C3A C4A C5A 0.0(16) . . . . ?
C3A C4A C5A C6A -1.3(15) . . . . ?
C4A C5A C6A C1A 0.9(14) . . . . ?
C4A C5A C6A C7A -176.6(8) . . . . ?
C5A C6A C7A O2A -6.2(12) . . . . ?
C5A C6A C7A N1A 171.8(8) . . . . ?
C6A C1A C2A C3A -2.2(14) . . . . ?
C7A N1A N2A Cu1 -2.1(7) . . . . ?
C7A N1A N2A C8A 176.5(6) . . . . ?
C8A C9A C10A O3A -1.2(11) . . . . ?
C8A C9A C10A C11A -179.3(7) . . . . ?
C8A C9A C14A C13A 179.6(7) . . . . ?
C9A C10A C11A O4A 178.3(6) . . . . ?
C9A C10A C11A C12A -0.7(11) . . . . ?
C10A C9A C14A C13A -0.9(11) . . . . ?
C10A C11A C12A C13A -0.3(12) . . . . ?
C11A O4A C15A C16A -70.4(10) . . . . ?
C11A C12A C13A C14A 0.7(12) . . . . ?
C12A C13A C14A C9A -0.2(12) . . . . ?
C14A C9A C10A O3A 179.3(7) . . . . ?
C14A C9A C10A C11A 1.3(10) . . . . ?
C15A O4A C11A C10A 170.2(7) . . . . ?
C15A O4A C11A C12A -10.8(11) . . . . ?
O1B C1B C2B C3B 178.7(7) . . . . ?
O1B C1B C6B C5B -179.6(7) . . . . ?
O1B C1B C6B C7B -2.6(12) . . . . ?
O3B C10B C11B O4B 1.6(10) . . . . ?
O3B C10B C11B C13B -179.9(7) . . . . ?
O4B C11B C13B C12B -179.3(7) . . . . ?
N1B N2B C7B O2B 0.7(10) . . . . ?
N1B N2B C7B C6B -177.9(6) . . . . ?
N1B C8B C9B C10B -5.2(12) . . . . ?
N1B C8B C9B C14B 172.8(7) . . . . ?
N2B N1B C8B C9B -177.4(6) . . . . ?
C1B C2B C3B C4B 1.6(12) . . . . ?
C1B C6B C7B O2B -178.9(7) . . . . ?
C1B C6B C7B N2B -0.2(10) . . . . ?
C2B C1B C6B C5B -0.2(11) . . . . ?
C2B C1B C6B C7B 176.8(7) . . . . ?
C2B C3B C4B C5B -1.4(12) . . . . ?
C3B C4B C5B C6B 0.4(11) . . . . ?
C4B C5B C6B C1B 0.4(11) . . . . ?
C4B C5B C6B C7B -176.7(7) . . . . ?
C5B C6B C7B O2B -1.9(10) . . . . ?
C5B C6B C7B N2B 176.8(6) . . . . ?
C6B C1B C2B C3B -0.8(12) . . . . ?
C8B N1B N2B C7B 176.4(6) . . . . ?
C8B C9B C10B O3B -3.7(12) . . . . ?
C8B C9B C10B C11B 178.8(7) . . . . ?
C8B C9B C14B C12B -177.5(7) . . . . ?
C9B C10B C11B O4B 179.2(6) . . . . ?
C9B C10B C11B C13B -2.3(11) . . . . ?
C10B C9B C14B C12B 0.7(12) . . . . ?
C10B C11B C13B C12B 2.4(12) . . . . ?
C11B O4B C15B C16B -174.7(7) . . . . ?
C13B C12B C14B C9B -0.6(12) . . . . ?
C14B C9B C10B O3B 178.3(7) . . . . ?
C14B C9B C10B C11B 0.8(11) . . . . ?
C14B C12B C13B C11B -0.9(13) . . . . ?
C15B O4B C11B C10B 174.8(7) . . . . ?
C15B O4B C11B C13B -3.7(11) . . . . ?
O1C C1C C2C C3C -175.9(7) . . . . ?
O1C C1C C6C C5C 173.2(7) . . . . ?
O1C C1C C6C C7C -12.2(11) . . . . ?
O3C C10C C11C O4C 0.1(11) . . . . ?
O3C C10C C11C C12C -179.6(7) . . . . ?
O4C C11C C12C C13C 178.5(8) . . . . ?
N1C N2C C8C C9C -178.7(7) . . . . ?
N2C N1C C7C O2C 1.4(10) . . . . ?
N2C N1C C7C C6C -173.7(6) . . . . ?
N2C C8C C9C C10C 4.4(12) . . . . ?
N2C C8C C9C C14C -176.8(7) . . . . ?
C1C C2C C3C C4C 1.0(12) . . . . ?
C1C C6C C7C O2C -159.4(7) . . . . ?
C1C C6C C7C N1C 16.0(10) . . . . ?
C2C C1C C6C C5C -8.7(11) . . . . ?
C2C C1C C6C C7C 166.0(7) . . . . ?
C2C C3C C4C C5C -5.1(13) . . . . ?
C3C C4C C5C C6C 2.2(13) . . . . ?
C4C C5C C6C C1C 4.7(12) . . . . ?
C4C C5C C6C C7C -170.1(7) . . . . ?
C5C C6C C7C O2C 15.1(10) . . . . ?
C5C C6C C7C N1C -169.4(7) . . . . ?
C6C C1C C2C C3C 6.0(11) . . . . ?
C7C N1C N2C Cu4 2.9(7) . . . . ?
C7C N1C N2C C8C -171.4(6) . . . . ?
C8C C9C C10C O3C -1.1(12) . . . . ?
C8C C9C C10C C11C 176.8(7) . . . . ?
C8C C9C C14C C13C -177.8(8) . . . . ?
C9C C10C C11C O4C -177.9(7) . . . . ?
C9C C10C C11C C12C 2.4(12) . . . . ?
C10C C9C C14C C13C 1.0(12) . . . . ?
C10C C11C C12C C13C -1.8(14) . . . . ?
C11C O4C C15C C16C -170.6(9) . . . . ?
C11C C12C C13C C14C 0.8(14) . . . . ?
C12C C13C C14C C9C -0.4(14) . . . . ?
C14C C9C C10C O3C -179.8(7) . . . . ?
C14C C9C C10C C11C -1.9(11) . . . . ?
C15C O4C C11C C10C 169.1(8) . . . . ?
C15C O4C C11C C12C -11.2(12) . . . . ?
O1D C1D C2D C3D -178.6(8) . . . . ?
O1D C1D C6D C5D 178.9(8) . . . . ?
O1D C1D C6D C7D 2.8(13) . . . . ?
O3D C10D C11D O4D -2.1(10) . . . . ?
O3D C10D C11D C12D 177.9(7) . . . . ?
O4D C11D C12D C13D -179.9(7) . . . . ?
N1D N2D C8D C9D -179.9(7) . . . . ?
N2D N1D C7D O2D -1.9(10) . . . . ?
N2D N1D C7D C6D 177.0(6) . . . . ?
N2D C8D C9D C10D 3.2(12) . . . . ?
N2D C8D C9D C14D -178.5(7) . . . . ?
C1D C2D C3D C4D -0.8(14) . . . . ?
C1D C6D C7D O2D -169.5(7) . . . . ?
C1D C6D C7D N1D 11.6(11) . . . . ?
C2D C1D C6D C5D -1.6(12) . . . . ?
C2D C1D C6D C7D -177.7(7) . . . . ?
C2D C3D C4D C5D -0.4(13) . . . . ?
C3D C4D C5D C6D 0.7(13) . . . . ?
C4D C5D C6D C1D 0.4(12) . . . . ?
C4D C5D C6D C7D 176.6(7) . . . . ?
C5D C6D C7D O2D 14.5(11) . . . . ?
C5D C6D C7D N1D -164.4(7) . . . . ?
C6D C1D C2D C3D 1.9(13) . . . . ?
C7D N1D N2D Cu2 2.0(7) . . . . ?
C7D N1D N2D C8D -173.7(7) . . . . ?
C8D C9D C10D O3D 0.9(12) . . . . ?
C8D C9D C10D C11D 178.9(7) . . . . ?
C8D C9D C14D C13D -179.5(8) . . . . ?
C9D C10D C11D O4D 179.8(6) . . . . ?
C9D C10D C11D C12D -0.2(11) . . . . ?
C10D C9D C14D C13D -1.1(12) . . . . ?
C10D C11D C12D C13D 0.1(12) . . . . ?
C11D O4D C15D C16D -174.1(8) . . . . ?
C11D C12D C13D C14D -0.6(13) . . . . ?
C12D C13D C14D C9D 1.0(13) . . . . ?
C14D C9D C10D O3D -177.3(7) . . . . ?
C14D C9D C10D C11D 0.6(11) . . . . ?
C15D O4D C11D C10D 168.4(7) . . . . ?
C15D O4D C11D C12D -11.5(10) . . . . ?
