#------------------------------------------------------------------------------
#$Date: 2021-06-05 22:20:57 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266138 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/05/7060568.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_7060568
loop_
_publ_author_name
'Melnic, Elena'
'Kravtsov, Victor Ch.'
'Lucenti, Elena'
'Cariati, Elena'
'Forni, Alessandra'
'Siminel, Nikita'
'Fonari, Marina S.'
_publ_section_title
;
 Regulation of π⋯π stacking interactions between triimidazole
 luminophores and comprehensive emission quenching by coordination to
 Cu(ii)
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9040
_journal_page_last               9052
_journal_paper_doi               10.1039/D1NJ00909E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C51 H60 Cu6 N18 O27'
_chemical_formula_weight         1738.41
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-30 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                99.827(7)
_cell_angle_beta                 98.481(7)
_cell_angle_gamma                102.601(6)
_cell_formula_units_Z            1
_cell_length_a                   8.2304(6)
_cell_length_b                   14.4079(10)
_cell_length_c                   14.8621(13)
_cell_measurement_reflns_used    1107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4020
_cell_measurement_theta_min      3.2320
_cell_volume                     1663.1(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_unetI/netI     0.1842
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.906
_exptl_absorpt_coefficient_mu    1.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_description       prism
_exptl_crystal_F_000             882
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.922
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         7847
_refine_ls_number_restraints     1587
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1771
_refine_ls_R_factor_gt           0.0841
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0418P)²+0.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1840
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3782
_reflns_number_total             7847
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj00909e2.cif
_cod_data_source_block           str_3
_cod_depositor_comments
'Adding full bibliography for 7060567--7060574.cif.'
_cod_database_code               7060568
_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   0.670
_shelx_estimated_absorpt_t_max   0.925
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 0.7985(13) 1.2372(6) 0.2647(6) 0.0382(12) Uani 1 1 d . U . . .
Cu2 Cu 0.5750(13) 1.1115(6) 0.1288(6) 0.0388(12) Uani 1 1 d . U . . .
O1A O 0.741(3) 1.1430(19) 0.3485(17) 0.045(5) Uani 1 1 d . U . . .
O2A O 0.556(3) 1.0382(18) 0.2349(16) 0.042(5) Uani 1 1 d . U . . .
O3A O 0.607(3) 1.2932(18) 0.2881(17) 0.043(5) Uani 1 1 d . U . . .
O4A O 0.417(3) 1.191(2) 0.1651(19) 0.050(5) Uani 1 1 d . U . . .
O5A O 0.839(3) 1.3178(19) 0.1741(17) 0.056(6) Uani 1 1 d . U . . .
O6A O 0.645(3) 1.209(2) 0.0574(18) 0.049(5) Uani 1 1 d . U . . .
O7A O 0.946(3) 1.163(2) 0.2170(19) 0.057(6) Uani 1 1 d . U . . .
O8A O 0.764(3) 1.0551(19) 0.1063(17) 0.041(5) Uani 1 1 d . U . . .
C10A C 0.624(4) 1.057(2) 0.309(2) 0.031(6) Uani 1 1 d . U . . .
C11A C 0.615(6) 0.990(3) 0.375(3) 0.067(12) Uani 1 1 d . U . . .
H11A H 0.6729 1.0222 0.4375 0.100 Uiso 1 1 d R U . . .
H11B H 0.6662 0.9381 0.3537 0.100 Uiso 1 1 d R U . . .
H11C H 0.4979 0.9628 0.3755 0.100 Uiso 1 1 d R U . . .
C12A C 0.478(4) 1.265(3) 0.241(3) 0.042(7) Uani 1 1 d . U . . .
C13A C 0.331(5) 1.310(3) 0.256(3) 0.054(9) Uani 1 1 d . U . . .
H13A H 0.3027 1.3009 0.3146 0.082 Uiso 1 1 d R U . . .
H13B H 0.2347 1.2805 0.2071 0.082 Uiso 1 1 d R U . . .
H13C H 0.3651 1.3789 0.2572 0.082 Uiso 1 1 d R U . . .
C14A C 0.730(5) 1.280(3) 0.080(3) 0.052(8) Uani 1 1 d . U . . .
C15A C 0.765(6) 1.359(3) 0.027(3) 0.060(10) Uani 1 1 d . U . . .
H15A H 0.8204 1.3384 -0.0224 0.090 Uiso 1 1 d R U . . .
H15B H 0.8357 1.4182 0.0667 0.090 Uiso 1 1 d R U . . .
H15C H 0.6584 1.3697 0.0018 0.090 Uiso 1 1 d R U . . .
C16A C 0.924(4) 1.094(3) 0.163(2) 0.032(6) Uani 1 1 d . U . . .
C17A C 1.038(5) 1.025(3) 0.134(3) 0.069(11) Uani 1 1 d . U . . .
H17A H 1.0694 0.9970 0.1856 0.103 Uiso 1 1 d R U . . .
H17B H 1.1389 1.0619 0.1183 0.103 Uiso 1 1 d R U . . .
H17C H 0.9789 0.9742 0.0810 0.103 Uiso 1 1 d R U . . .
Cu3 Cu 0.1192(13) 0.6981(6) 0.1186(6) 0.0381(12) Uani 1 1 d . U . . .
Cu4 Cu 0.2585(13) 0.6518(6) 0.2693(6) 0.0383(12) Uani 1 1 d . U . . .
O1B O 0.363(3) 0.755(2) 0.1175(19) 0.047(5) Uani 1 1 d . U . . .
O2B O 0.475(3) 0.721(2) 0.2458(19) 0.044(5) Uani 1 1 d . U . . .
O3B O 0.113(3) 0.8189(18) 0.2032(17) 0.041(4) Uani 1 1 d . U . . .
O4B O 0.232(3) 0.7825(17) 0.3341(18) 0.044(5) Uani 1 1 d . U . . .
O5B O -0.100(3) 0.628(2) 0.1433(19) 0.046(5) Uani 1 1 d . U . . .
O6B O 0.028(3) 0.5938(19) 0.2765(19) 0.044(5) Uani 1 1 d . U . . .
O7B O 0.153(3) 0.5816(18) 0.0518(18) 0.045(4) Uani 1 1 d . U . . .
O8B O 0.265(3) 0.5388(19) 0.1762(17) 0.047(5) Uani 1 1 d . U . . .
C10B C 0.480(5) 0.756(3) 0.178(3) 0.037(6) Uani 1 1 d . U . . .
C11B C 0.658(4) 0.802(3) 0.154(3) 0.065(11) Uani 1 1 d . U . . .
H11D H 0.6952 0.8693 0.1834 0.098 Uiso 1 1 d R U . . .
H11E H 0.6472 0.7952 0.0876 0.098 Uiso 1 1 d R U . . .
H11F H 0.7387 0.7679 0.1759 0.098 Uiso 1 1 d R U . . .
C12B C 0.159(5) 0.836(3) 0.291(3) 0.042(6) Uani 1 1 d . U . . .
C13B C 0.144(6) 0.922(3) 0.357(2) 0.072(11) Uani 1 1 d . U . . .
H13D H 0.0328 0.9124 0.3726 0.108 Uiso 1 1 d R U . . .
H13E H 0.1595 0.9732 0.3226 0.108 Uiso 1 1 d DR U . . .
H13F H 0.2280 0.9409 0.4133 0.108 Uiso 1 1 d R U . . .
C14B C -0.110(5) 0.593(3) 0.216(3) 0.037(6) Uani 1 1 d . U . . .
C15B C -0.280(4) 0.544(3) 0.229(3) 0.048(9) Uani 1 1 d . U . . .
H15D H -0.3668 0.5494 0.1814 0.072 Uiso 1 1 d R U . . .
H15E H -0.2982 0.5715 0.2889 0.072 Uiso 1 1 d R U . . .
H15F H -0.2825 0.4761 0.2258 0.072 Uiso 1 1 d R U . . .
C16B C 0.216(4) 0.526(2) 0.091(3) 0.036(6) Uani 1 1 d . U . . .
C17B C 0.270(5) 0.435(3) 0.044(3) 0.079(12) Uani 1 1 d . U . . .
H17D H 0.3911 0.4436 0.0557 0.118 Uiso 1 1 d R U . . .
H17E H 0.2305 0.4304 -0.0212 0.118 Uiso 1 1 d R U . . .
H17F H 0.2167 0.3771 0.0620 0.118 Uiso 1 1 d R U . . .
Cu5 Cu 0.6142(14) 0.0830(6) 0.6865(7) 0.0723(18) Uani 1 1 d D U . . .
Cu6 Cu 0.7711(14) 0.2679(7) 0.7168(7) 0.0663(16) Uani 1 1 d D U . . .
O1C O 0.751(4) 0.086(2) 0.8080(16) 0.098(7) Uani 1 1 d D U . . .
O2C O 0.899(3) 0.247(2) 0.8307(15) 0.070(5) Uani 1 1 d D U . . .
C10C C 0.870(5) 0.160(3) 0.847(2) 0.074(8) Uani 1 1 d D U . . .
C11C C 0.980(5) 0.160(3) 0.938(2) 0.105(14) Uani 1 1 d D U . . .
H11G H 1.0895 0.1539 0.9267 0.157 Uiso 1 1 d R U . . .
H11H H 0.9303 0.1073 0.9650 0.157 Uiso 1 1 d R U . . .
H11I H 0.9928 0.2207 0.9804 0.157 Uiso 1 1 d R U . . .
O3C O 0.799(3) 0.0660(19) 0.621(2) 0.072(6) Uani 1 1 d D U . . .
O4C O 0.941(3) 0.2242(17) 0.6495(18) 0.066(5) Uani 1 1 d D U . . .
C12C C 0.918(4) 0.133(3) 0.611(3) 0.059(7) Uani 1 1 d D U . . .
C13C C 1.054(4) 0.114(3) 0.559(3) 0.093(13) Uani 1 1 d D U . . .
H13G H 1.0133 0.0522 0.5155 0.140 Uiso 1 1 d R U . . .
H13H H 1.1508 0.1116 0.6027 0.140 Uiso 1 1 d R U . . .
H13I H 1.0870 0.1641 0.5254 0.140 Uiso 1 1 d R U . . .
O5C O 0.473(3) 0.1022(19) 0.5767(17) 0.082(6) Uani 1 1 d D U . . .
O6C O 0.613(3) 0.261(2) 0.5999(15) 0.078(6) Uani 1 1 d D U . . .
C14C C 0.515(4) 0.182(3) 0.550(2) 0.065(7) Uani 1 1 d D U . . .
C15C C 0.409(4) 0.196(3) 0.463(2) 0.075(10) Uani 1 1 d D U . . .
H15G H 0.3070 0.1457 0.4520 0.113 Uiso 1 1 d R U . . .
H15H H 0.4683 0.1861 0.4124 0.113 Uiso 1 1 d R U . . .
H15I H 0.3818 0.2583 0.4672 0.113 Uiso 1 1 d R U . . .
O7C O 0.455(3) 0.1271(19) 0.759(2) 0.092(7) Uani 1 1 d D U . . .
O8C O 0.592(3) 0.285(2) 0.786(2) 0.076(6) Uani 1 1 d D U . . .
C16C C 0.464(5) 0.217(3) 0.788(3) 0.081(9) Uani 1 1 d D U . . .
C17C C 0.339(5) 0.253(3) 0.840(3) 0.085(11) Uani 1 1 d D U . . .
H17G H 0.3724 0.2530 0.9049 0.127 Uiso 1 1 d R U . . .
H17H H 0.2282 0.2098 0.8166 0.127 Uiso 1 1 d R U . . .
H17I H 0.3351 0.3176 0.8333 0.127 Uiso 1 1 d R U . . .
N1A N 0.398(3) 1.003(2) 0.0228(19) 0.033(5) Uani 1 1 d . U . . .
N2A N -0.132(4) 0.809(2) -0.295(2) 0.044(6) Uani 1 1 d . U . . .
N3A N -0.004(4) 0.736(2) -0.008(2) 0.040(5) Uani 1 1 d . U . . .
N4A N -0.066(4) 0.770(2) -0.1434(19) 0.041(6) Uani 1 1 d . U . . .
N5A N 0.177(3) 0.879(2) -0.0399(18) 0.027(5) Uani 1 1 d . U . . .
N6A N 0.093(4) 0.902(2) -0.1904(19) 0.035(6) Uani 1 1 d . U . . .
C1A C 0.336(4) 1.015(3) -0.066(2) 0.036(6) Uani 1 1 d . U . . .
H1A H 0.3757 1.0651 -0.0953 0.044 Uiso 1 1 calc R U . . .
C2A C 0.202(4) 0.934(2) -0.102(2) 0.033(6) Uani 1 1 d . U . . .
C3A C 0.081(4) 0.939(2) -0.271(2) 0.043(7) Uani 1 1 d . U . . .
H3A H 0.1534 0.9946 -0.2802 0.051 Uiso 1 1 calc R U . . .
C4A C -0.052(5) 0.880(3) -0.332(2) 0.054(8) Uani 1 1 d . U . . .
H4A H -0.0853 0.8876 -0.3927 0.065 Uiso 1 1 calc R U . . .
C5A C -0.048(4) 0.822(2) -0.212(2) 0.033(6) Uani 1 1 d . U . . .
C6A C -0.179(4) 0.686(3) -0.142(3) 0.045(7) Uani 1 1 d . U . . .
H6A H -0.2682 0.6506 -0.1902 0.054 Uiso 1 1 calc R U . . .
C7A C -0.140(4) 0.663(3) -0.060(2) 0.042(7) Uani 1 1 d . U . . .
H7A H -0.1937 0.6082 -0.0417 0.051 Uiso 1 1 calc R U . . .
C8A C 0.040(4) 0.800(2) -0.060(2) 0.031(6) Uani 1 1 d . U . . .
C9A C 0.291(4) 0.929(2) 0.033(2) 0.033(6) Uani 1 1 d . U . . .
H9A H 0.2937 0.9103 0.0902 0.040 Uiso 1 1 calc R U . . .
N1B N -0.007(3) 0.3460(18) 0.3697(17) 0.030(5) Uani 1 1 d D U . . .
N2B N 0.514(4) 0.541(2) 0.687(2) 0.049(7) Uani 1 1 d D U . . .
N3B N 0.378(3) 0.614(2) 0.3952(18) 0.032(5) Uani 1 1 d D U . . .
N4B N 0.438(3) 0.5779(19) 0.5364(17) 0.031(5) Uani 1 1 d D U . . .
N5B N 0.211(3) 0.4663(18) 0.4321(17) 0.030(5) Uani 1 1 d D U . . .
N6B N 0.291(3) 0.443(2) 0.5843(18) 0.035(6) Uani 1 1 d D U . . .
C1B C 0.040(4) 0.343(2) 0.459(2) 0.038(7) Uani 1 1 d D U . . .
H1B H -0.0180 0.2984 0.4888 0.045 Uiso 1 1 calc R U . . .
C2B C 0.177(4) 0.412(2) 0.5007(18) 0.029(6) Uani 1 1 d D U . . .
C3B C 0.290(4) 0.399(2) 0.662(2) 0.052(8) Uani 1 1 d D U . . .
H3B H 0.2147 0.3453 0.6727 0.063 Uiso 1 1 calc R U . . .
C4B C 0.434(5) 0.458(3) 0.717(2) 0.062(9) Uani 1 1 d D U . . .
H4B H 0.4783 0.4450 0.7732 0.074 Uiso 1 1 calc R U . . .
C5B C 0.412(4) 0.521(2) 0.602(2) 0.039(7) Uani 1 1 d D U . . .
C6B C 0.555(4) 0.660(2) 0.534(2) 0.040(7) Uani 1 1 d D U . . .
H6B H 0.6434 0.6951 0.5830 0.048 Uiso 1 1 calc R U . . .
C7B C 0.522(4) 0.680(2) 0.451(2) 0.050(8) Uani 1 1 d D U . . .
H7B H 0.5867 0.7324 0.4326 0.060 Uiso 1 1 calc R U . . .
C8B C 0.334(4) 0.554(2) 0.4466(19) 0.032(6) Uani 1 1 d D U . . .
C9B C 0.084(4) 0.428(2) 0.3515(19) 0.030(6) Uani 1 1 d D U . . .
H9B H 0.0668 0.4528 0.2982 0.036 Uiso 1 1 calc R U . . .
N1C N 0.880(3) 0.4259(16) 0.7365(16) 0.066(6) Uani 1 1 d D U . . .
N2C N 1.377(3) 0.7832(17) 0.7660(18) 0.064(6) Uani 1 1 d D U . . .
N3C N 0.943(3) 0.595(2) 0.5230(18) 0.058(7) Uani 1 1 d D U . . .
N4C N 1.160(3) 0.6795(17) 0.6397(17) 0.050(5) Uani 1 1 d D U . . .
N5C N 0.984(3) 0.5420(16) 0.6701(15) 0.052(5) Uani 1 1 d D U . . .
N6C N 1.209(3) 0.6452(18) 0.7847(17) 0.056(6) Uani 1 1 d D U . . .
C1C C 1.018(3) 0.4843(17) 0.7948(16) 0.044(5) Uani 1 1 d D U . . .
H1C H 1.0649 0.4724 0.8513 0.053 Uiso 1 1 calc R U . . .
C2C C 1.080(3) 0.5613(16) 0.7610(16) 0.041(4) Uani 1 1 d D U . . .
C3C C 1.318(4) 0.681(2) 0.875(2) 0.052(7) Uani 1 1 d D U . . .
H3C H 1.3229 0.6561 0.9281 0.062 Uiso 1 1 calc R U . . .
C4C C 1.409(4) 0.764(2) 0.857(2) 0.044(6) Uani 1 1 d D U . . .
H4C H 1.4920 0.8070 0.9038 0.052 Uiso 1 1 calc R U . . .
C5C C 1.250(3) 0.703(2) 0.7308(19) 0.045(5) Uani 1 1 d D U . . .
C6C C 1.171(4) 0.725(2) 0.569(2) 0.063(7) Uani 1 1 d D U . . .
H6C H 1.2525 0.7806 0.5677 0.076 Uiso 1 1 calc R U . . .
C7C C 1.044(5) 0.675(3) 0.499(2) 0.067(8) Uani 1 1 d D U . . .
H7C H 1.0250 0.6919 0.4417 0.081 Uiso 1 1 calc R U . . .
C8C C 1.012(3) 0.6012(18) 0.6068(18) 0.037(5) Uani 1 1 d D U . . .
C9C C 0.861(3) 0.4530(17) 0.6540(15) 0.047(5) Uani 1 1 d D U . . .
H9C H 0.7849 0.4207 0.5993 0.057 Uiso 1 1 calc DR U . . .
O1W O 0.523(2) -0.0676(9) 0.6780(10) 0.107(8) Uani 1 1 d D U . . .
H1W1 H 0.481(10) -0.097(3) 0.721(3) 0.161 Uiso 1 1 d D U . . .
H2W1 H 0.557(8) -0.1114(17) 0.640(4) 0.161 Uiso 1 1 d D U . . .
O2W O 0.628(3) 0.4402(17) 0.4508(16) 0.076(8) Uani 1 1 d . . . . .
H1W2 H 0.7234 0.4952 0.4863 0.113 Uiso 1 1 d DR U . . .
H2W2 H 0.6685 0.3974 0.4050 0.113 Uiso 1 1 d DR U . . .
O3W O 0.763(5) 0.939(3) -0.077(3) 0.191(19) Uani 1 1 d . . . . .
H1W3 H 0.7461 0.9524 -0.0118 0.286 Uiso 1 1 d R U . . .
H2W3 H 0.7339 0.9886 -0.1095 0.286 Uiso 1 1 d 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
O7A Cu1 O5A 89.0(12) . . ?
O7A Cu1 O3A 166.3(10) . . ?
O5A Cu1 O3A 89.0(11) . . ?
O7A Cu1 O1A 89.5(11) . . ?
O5A Cu1 O1A 174.3(10) . . ?
O3A Cu1 O1A 91.2(10) . . ?
O7A Cu1 N1B 96.9(11) . 1_665 ?
O5A Cu1 N1B 89.6(9) . 1_665 ?
O3A Cu1 N1B 96.6(9) . 1_665 ?
O1A Cu1 N1B 96.0(9) . 1_665 ?
O7A Cu1 Cu2 81.3(8) . . ?
O5A Cu1 Cu2 86.5(7) . . ?
O3A Cu1 Cu2 85.1(6) . . ?
O1A Cu1 Cu2 87.9(7) . . ?
N1B Cu1 Cu2 175.7(7) 1_665 . ?
O6A Cu2 O8A 91.0(11) . . ?
O6A Cu2 O4A 84.4(11) . . ?
O8A Cu2 O4A 169.1(10) . . ?
O6A Cu2 O2A 162.7(10) . . ?
O8A Cu2 O2A 87.2(10) . . ?
O4A Cu2 O2A 94.3(10) . . ?
O6A Cu2 N1A 100.1(10) . . ?
O8A Cu2 N1A 92.9(10) . . ?
O4A Cu2 N1A 97.7(11) . . ?
O2A Cu2 N1A 97.2(10) . . ?
O6A Cu2 Cu1 82.9(7) . . ?
O8A Cu2 Cu1 85.1(7) . . ?
O4A Cu2 Cu1 84.5(7) . . ?
O2A Cu2 Cu1 79.8(6) . . ?
N1A Cu2 Cu1 176.4(8) . . ?
C10A O1A Cu1 117(2) . . ?
C10A O2A Cu2 132(2) . . ?
C12A O3A Cu1 121(2) . . ?
C12A O4A Cu2 116(2) . . ?
C14A O5A Cu1 116(2) . . ?
C14A O6A Cu2 129(3) . . ?
C16A O7A Cu1 133(2) . . ?
C16A O8A Cu2 121(2) . . ?
O2A C10A O1A 124(3) . . ?
O2A C10A C11A 126(3) . . ?
O1A C10A C11A 110(3) . . ?
O3A C12A O4A 132(3) . . ?
O3A C12A C13A 122(3) . . ?
O4A C12A C13A 106(3) . . ?
O6A C14A O5A 125(4) . . ?
O6A C14A C15A 129(4) . . ?
O5A C14A C15A 106(3) . . ?
O7A C16A O8A 119(3) . . ?
O7A C16A C17A 134(3) . . ?
O8A C16A C17A 107(3) . . ?
O7B Cu3 O3B 171.1(10) . . ?
O7B Cu3 O5B 91.7(11) . . ?
O3B Cu3 O5B 91.3(11) . . ?
O7B Cu3 O1B 85.3(11) . . ?
O3B Cu3 O1B 89.8(11) . . ?
O5B Cu3 O1B 166.5(10) . . ?
O7B Cu3 N3A 93.6(11) . . ?
O3B Cu3 N3A 94.5(11) . . ?
O5B Cu3 N3A 93.0(10) . . ?
O1B Cu3 N3A 100.3(10) . . ?
O7B Cu3 Cu4 86.7(7) . . ?
O3B Cu3 Cu4 85.2(6) . . ?
O5B Cu3 Cu4 85.7(7) . . ?
O1B Cu3 Cu4 81.0(7) . . ?
N3A Cu3 Cu4 178.7(7) . . ?
O6B Cu4 O2B 170.1(10) . . ?
O6B Cu4 O8B 91.7(11) . . ?
O2B Cu4 O8B 88.8(11) . . ?
O6B Cu4 O4B 89.1(11) . . ?
O2B Cu4 O4B 87.8(10) . . ?
O8B Cu4 O4B 164.3(10) . . ?
O6B Cu4 N3B 96.5(10) . . ?
O2B Cu4 N3B 93.2(10) . . ?
O8B Cu4 N3B 99.5(10) . . ?
O4B Cu4 N3B 96.0(10) . . ?
O6B Cu4 Cu3 84.2(7) . . ?
O2B Cu4 Cu3 86.1(7) . . ?
O8B Cu4 Cu3 80.4(7) . . ?
O4B Cu4 Cu3 84.1(7) . . ?
N3B Cu4 Cu3 179.3(7) . . ?
C10B O1B Cu3 124(2) . . ?
C10B O2B Cu4 121(2) . . ?
C12B O3B Cu3 124(2) . . ?
C12B O4B Cu4 122(2) . . ?
C14B O5B Cu3 122(2) . . ?
C14B O6B Cu4 125(2) . . ?
C16B O7B Cu3 122(2) . . ?
C16B O8B Cu4 126(2) . . ?
O2B C10B O1B 128(3) . . ?
O2B C10B C11B 120(3) . . ?
O1B C10B C11B 112(3) . . ?
O3B C12B O4B 124(4) . . ?
O3B C12B C13B 125(3) . . ?
O4B C12B C13B 111(3) . . ?
O5B C14B O6B 122(3) . . ?
O5B C14B C15B 118(3) . . ?
O6B C14B C15B 120(3) . . ?
O7B C16B O8B 125(3) . . ?
O7B C16B C17B 127(3) . . ?
O8B C16B C17B 108(3) . . ?
O3C Cu5 O7C 168.6(14) . . ?
O3C Cu5 O5C 93.5(13) . . ?
O7C Cu5 O5C 87.4(13) . . ?
O3C Cu5 O1C 92.3(14) . . ?
O7C Cu5 O1C 85.2(15) . . ?
O5C Cu5 O1C 169.9(14) . . ?
O3C Cu5 O1W 93.6(10) . . ?
O7C Cu5 O1W 97.4(11) . . ?
O5C Cu5 O1W 101.5(10) . . ?
O1C Cu5 O1W 86.3(10) . . ?
O3C Cu5 Cu6 83.3(7) . . ?
O7C Cu5 Cu6 85.4(8) . . ?
O5C Cu5 Cu6 87.7(8) . . ?
O1C Cu5 Cu6 84.9(8) . . ?
O1W Cu5 Cu6 170.4(7) . . ?
O8C Cu6 O2C 87.7(13) . . ?
O8C Cu6 O6C 89.2(12) . . ?
O2C Cu6 O6C 167.6(13) . . ?
O8C Cu6 O4C 168.8(13) . . ?
O2C Cu6 O4C 87.8(12) . . ?
O6C Cu6 O4C 93.0(13) . . ?
O8C Cu6 N1C 93.6(11) . . ?
O2C Cu6 N1C 98.5(10) . . ?
O6C Cu6 N1C 93.7(10) . . ?
O4C Cu6 N1C 97.3(11) . . ?
O8C Cu6 Cu5 83.3(8) . . ?
O2C Cu6 Cu5 86.0(8) . . ?
O6C Cu6 Cu5 81.8(7) . . ?
O4C Cu6 Cu5 86.1(7) . . ?
N1C Cu6 Cu5 174.5(7) . . ?
C10C O1C Cu5 119.3(19) . . ?
C10C O2C Cu6 118.2(19) . . ?
O1C C10C O2C 130(2) . . ?
O1C C10C C11C 119(3) . . ?
O2C C10C C11C 109(3) . . ?
C12C O3C Cu5 126.2(18) . . ?
C12C O4C Cu6 120.5(16) . . ?
O3C C12C O4C 124(2) . . ?
O3C C12C C13C 123(3) . . ?
O4C C12C C13C 114(3) . . ?
C14C O5C Cu5 118.4(19) . . ?
C14C O6C Cu6 124.1(19) . . ?
O5C C14C O6C 125(2) . . ?
O5C C14C C15C 119(3) . . ?
O6C C14C C15C 113(3) . . ?
C16C O7C Cu5 122.1(18) . . ?
C16C O8C Cu6 125(2) . . ?
O7C C16C O8C 123(2) . . ?
O7C C16C C17C 123(3) . . ?
O8C C16C C17C 113(3) . . ?
C9A N1A C1A 104(2) . . ?
C9A N1A Cu2 128(2) . . ?
C1A N1A Cu2 126(2) . . ?
C5A N2A C4A 106(3) . . ?
C8A N3A C7A 108(3) . . ?
C8A N3A Cu3 136(2) . . ?
C7A N3A Cu3 114(2) . . ?
C8A N4A C5A 121(3) . . ?
C8A N4A C6A 108(3) . . ?
C5A N4A C6A 131(3) . . ?
C9A N5A C2A 103(3) . . ?
C9A N5A C8A 137(3) . . ?
C2A N5A C8A 119(2) . . ?
C3A N6A C5A 103(2) . . ?
C3A N6A C2A 133(3) . . ?
C5A N6A C2A 124(2) . . ?
C2A C1A N1A 104(2) . . ?
N5A C2A C1A 111(3) . . ?
N5A C2A N6A 117(3) . . ?
C1A C2A N6A 131(3) . . ?
C4A C3A N6A 107(3) . . ?
N2A C4A C3A 111(3) . . ?
N2A C5A N4A 132(3) . . ?
N2A C5A N6A 113(3) . . ?
N4A C5A N6A 115(3) . . ?
C7A C6A N4A 108(3) . . ?
C6A C7A N3A 108(3) . . ?
N3A C8A N4A 108(3) . . ?
N3A C8A N5A 128(3) . . ?
N4A C8A N5A 124(3) . . ?
N1A C9A N5A 117(3) . . ?
C1B N1B C9B 110(2) . . ?
C1B N1B Cu1 127.0(17) . 1_445 ?
C9B N1B Cu1 123.1(18) . 1_445 ?
C5B N2B C4B 97(2) . . ?
C8B N3B C7B 103(2) . . ?
C8B N3B Cu4 136.3(19) . . ?
C7B N3B Cu4 118.5(19) . . ?
C6B N4B C5B 134(2) . . ?
C6B N4B C8B 103(2) . . ?
C5B N4B C8B 123(2) . . ?
C8B N5B C2B 125(2) . . ?
C8B N5B C9B 125(2) . . ?
C2B N5B C9B 109.4(19) . . ?
C5B N6B C2B 123(2) . . ?
C5B N6B C3B 110(2) . . ?
C2B N6B C3B 127(2) . . ?
C2B C1B N1B 112(2) . . ?
C1B C2B N6B 141(2) . . ?
C1B C2B N5B 104(2) . . ?
N6B C2B N5B 116(2) . . ?
C4B C3B N6B 98(2) . . ?
C3B C4B N2B 118(2) . . ?
N6B C5B N2B 116(2) . . ?
N6B C5B N4B 121(2) . . ?
N2B C5B N4B 123(3) . . ?
C7B C6B N4B 108(2) . . ?
C6B C7B N3B 112(3) . . ?
N3B C8B N5B 134(2) . . ?
N3B C8B N4B 114(2) . . ?
N5B C8B N4B 112(2) . . ?
N1B C9B N5B 104(2) . . ?
C1C N1C C9C 110(2) . . ?
C1C N1C Cu6 130.3(19) . . ?
C9C N1C Cu6 110.0(18) . . ?
C5C N2C C4C 95(2) . . ?
C8C N3C C7C 102(2) . . ?
C6C N4C C5C 132(2) . . ?
C6C N4C C8C 104(2) . . ?
C5C N4C C8C 123(2) . . ?
C8C N5C C2C 125(2) . . ?
C8C N5C C9C 126.1(19) . . ?
C2C N5C C9C 109.4(17) . . ?
C5C N6C C2C 125(2) . . ?
C5C N6C C3C 110(2) . . ?
C2C N6C C3C 125(2) . . ?
C2C C1C N1C 111(2) . . ?
C1C C2C N6C 140(2) . . ?
C1C C2C N5C 105(2) . . ?
N6C C2C N5C 115.2(19) . . ?
C4C C3C N6C 98(2) . . ?
C3C C4C N2C 119(2) . . ?
N6C C5C N2C 118(2) . . ?
N6C C5C N4C 118(2) . . ?
N2C C5C N4C 124(2) . . ?
C7C C6C N4C 107(2) . . ?
C6C C7C N3C 112(2) . . ?
N3C C8C N5C 133(2) . . ?
N3C C8C N4C 114(2) . . ?
N5C C8C N4C 113(2) . . ?
N1C C9C N5C 103.7(19) . . ?
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 O7A 1.92(3) . ?
Cu1 O5A 1.94(2) . ?
Cu1 O3A 1.97(2) . ?
Cu1 O1A 2.02(2) . ?
Cu1 N1B 2.19(2) 1_665 ?
Cu1 Cu2 2.636(3) . ?
Cu2 O6A 1.94(2) . ?
Cu2 O8A 1.95(2) . ?
Cu2 O4A 1.99(2) . ?
Cu2 O2A 2.05(2) . ?
Cu2 N1A 2.13(3) . ?
O1A C10A 1.37(4) . ?
O2A C10A 1.12(4) . ?
O3A C12A 1.13(4) . ?
O4A C12A 1.36(4) . ?
O5A C14A 1.49(4) . ?
O6A C14A 1.07(4) . ?
O7A C16A 1.13(4) . ?
O8A C16A 1.40(4) . ?
C10A C11A 1.50(5) . ?
C12A C13A 1.52(4) . ?
C14A C15A 1.49(5) . ?
C16A C17A 1.56(5) . ?
Cu3 O7B 1.90(2) . ?
Cu3 O3B 1.98(3) . ?
Cu3 O5B 1.99(2) . ?
Cu3 O1B 2.00(2) . ?
Cu3 N3A 2.22(3) . ?
Cu3 Cu4 2.620(3) . ?
Cu4 O6B 1.93(2) . ?
Cu4 O2B 1.95(2) . ?
Cu4 O8B 1.96(3) . ?
Cu4 O4B 2.04(2) . ?
Cu4 N3B 2.19(2) . ?
O1B C10B 1.21(4) . ?
O2B C10B 1.21(4) . ?
O3B C12B 1.27(4) . ?
O4B C12B 1.27(3) . ?
O5B C14B 1.27(4) . ?
O6B C14B 1.33(4) . ?
O7B C16B 1.22(3) . ?
O8B C16B 1.24(4) . ?
C10B C11B 1.59(5) . ?
C12B C13B 1.49(5) . ?
C14B C15B 1.48(5) . ?
C16B C17B 1.56(5) . ?
Cu5 O3C 1.952(14) . ?
Cu5 O7C 1.958(14) . ?
Cu5 O5C 1.958(14) . ?
Cu5 O1C 1.972(15) . ?
Cu5 O1W 2.111(19) . ?
Cu5 Cu6 2.624(4) . ?
Cu6 O8C 1.950(14) . ?
Cu6 O2C 1.965(14) . ?
Cu6 O6C 1.986(14) . ?
Cu6 O4C 1.987(13) . ?
Cu6 N1C 2.21(2) . ?
O1C C10C 1.26(3) . ?
O2C C10C 1.29(4) . ?
C10C C11C 1.520(19) . ?
O3C C12C 1.27(3) . ?
O4C C12C 1.29(3) . ?
C12C C13C 1.507(18) . ?
O5C C14C 1.27(3) . ?
O6C C14C 1.27(3) . ?
C14C C15C 1.521(19) . ?
O7C C16C 1.27(3) . ?
O8C C16C 1.28(4) . ?
C16C C17C 1.515(19) . ?
N1A C9A 1.28(3) . ?
N1A C1A 1.40(3) . ?
N2A C5A 1.28(3) . ?
N2A C4A 1.34(4) . ?
N3A C8A 1.33(3) . ?
N3A C7A 1.38(4) . ?
N4A C8A 1.35(3) . ?
N4A C5A 1.37(3) . ?
N4A C6A 1.37(4) . ?
N5A C9A 1.31(3) . ?
N5A C2A 1.32(3) . ?
N5A C8A 1.37(3) . ?
N6A C3A 1.39(3) . ?
N6A C5A 1.40(3) . ?
N6A C2A 1.42(3) . ?
C1A C2A 1.37(4) . ?
C3A C4A 1.34(4) . ?
C6A C7A 1.32(4) . ?
N1B C1B 1.34(3) . ?
N1B C9B 1.34(3) . ?
N1B Cu1 2.19(2) 1_445 ?
N2B C5B 1.35(3) . ?
N2B C4B 1.41(3) . ?
N3B C8B 1.28(3) . ?
N3B C7B 1.40(3) . ?
N4B C6B 1.36(3) . ?
N4B C5B 1.39(3) . ?
N4B C8B 1.42(3) . ?
N5B C8B 1.40(3) . ?
N5B C2B 1.41(3) . ?
N5B C9B 1.41(3) . ?
N6B C5B 1.29(3) . ?
N6B C2B 1.38(3) . ?
N6B C3B 1.42(3) . ?
C1B C2B 1.32(3) . ?
C3B C4B 1.35(3) . ?
C6B C7B 1.32(3) . ?
N1C C1C 1.34(3) . ?
N1C C9C 1.35(3) . ?
N2C C5C 1.35(3) . ?
N2C C4C 1.43(3) . ?
N3C C8C 1.27(3) . ?
N3C C7C 1.40(3) . ?
N4C C6C 1.34(3) . ?
N4C C5C 1.39(2) . ?
N4C C8C 1.42(3) . ?
N5C C8C 1.38(3) . ?
N5C C2C 1.41(2) . ?
N5C C9C 1.41(2) . ?
N6C C5C 1.28(3) . ?
N6C C2C 1.38(3) . ?
N6C C3C 1.43(3) . ?
C1C C2C 1.33(2) . ?
C3C C4C 1.34(3) . ?
C6C C7C 1.33(3) . ?
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
C13A H13B O7A 0.96 2.64 3.31(4) 128.0 1_455
C15A H15A O2C 0.96 2.60 3.53(5) 165.2 1_564
C17A H17B O4A 0.96 2.53 3.40(5) 150.8 1_655
C11C H11H O3W 0.96 2.44 3.25(6) 142.0 1_546
C1A H1A O7C 0.93 2.59 3.43(4) 150.7 1_564
C6A H6A N2B 0.93 2.42 3.35(4) 172.9 1_454
C9A H9A O1B 0.93 2.50 3.11(4) 122.7 .
C3B H3B O4C 0.93 2.47 3.34(4) 156.2 1_455
C6B H6B N2A 0.93 2.47 3.39(4) 172.0 1_656
C9B H9B O6B 0.93 2.19 2.90(4) 132.4 .
C4C H4C O3W 0.93 2.54 3.30(4) 140.2 1_656
C7C H7C O6B 0.93 2.62 3.29(4) 129.4 1_655
C9C H9C O6C 0.93 2.43 2.97(3) 116.5 .
C9C H9C O2W 0.93 2.48 3.28(2) 144.9 .
O1W H1W1 N2C 0.9000(13) 2.01(2) 2.84(2) 152(4) 1_445
O2W H1W2 N3C 0.99 1.98 2.95(2) 162.6 .
O2W H2W2 O3A 0.99 2.01 2.89(2) 146.8 1_545
O3W H1W3 O8A 0.99 2.06 2.94(3) 147.6 .
O3W H2W3 O1C 0.99 2.01 2.95(5) 159.3 1_564
