#------------------------------------------------------------------------------
#$Date: 2023-10-26 01:58:30 +0300 (Thu, 26 Oct 2023) $
#$Revision: 287120 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714318.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_7714318
loop_
_publ_author_name
'Gregoliński, Janusz'
'Fedorowicz, Dominka'
'Ślepokura, Katarzyna'
'Kłak, Julia'
'Witwicki, Maciej'
_publ_section_title
;
 Hexa- and octanuclear copper(II) complexes with tetraeicosaaza amine
 macrocycle
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02993J
_journal_year                    2023
_chemical_formula_moiety
'[Cu6 (C96 H136 N24) 2(OH) 2(H2 O)], 10(N O3), 7.5(H2 O)'
_chemical_formula_sum            'C96 H157 Cu6 N34 O41.5'
_chemical_formula_weight         2832.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-08-22 deposited with the CCDC.	2023-10-25 downloaded from the CCDC.
;
_cell_angle_alpha                108.45(2)
_cell_angle_beta                 93.03(2)
_cell_angle_gamma                103.86(2)
_cell_formula_units_Z            1
_cell_length_a                   14.445(3)
_cell_length_b                   14.703(3)
_cell_length_c                   15.916(3)
_cell_measurement_reflns_used    71012
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4710
_cell_measurement_theta_min      2.9200
_cell_volume                     3082.7(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku, XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            124554
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         75.787
_diffrn_reflns_theta_min         2.956
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       column
_exptl_crystal_F_000             1477
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         12402
_refine_ls_number_restraints     463
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0577
_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)+(0.1015P)²+3.9527P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11308
_reflns_number_total             12402
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02993j2.cif
_cod_data_source_block           1_cul88n
_cod_original_formula_sum        'C96 H157 Cu6 N34 O41.50'
_cod_database_code               7714318
_shelx_shelxl_version_number     2016/6
_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   0.685
_shelx_estimated_absorpt_t_max   0.962
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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 0.86308(3) 0.63784(3) 0.35012(3) 0.03328(13) Uani 1 1 d . . . . .
Cu2 Cu 0.82047(3) 0.41275(3) 0.21303(3) 0.03634(13) Uani 1 1 d . . . . .
Cu3 Cu 0.34756(3) 0.15512(3) 0.23438(3) 0.03536(13) Uani 1 1 d . . . . .
O1 O 0.97893(18) 0.55403(18) 0.29871(19) 0.0501(6) Uani 1 1 d D . . . .
H1A H 1.019390 0.556165 0.262908 0.075 Uiso 1 1 d DR U . . .
H1B H 1.004756 0.547278 0.344117 0.075 Uiso 1 1 d DR U . . .
O2 O 0.77863(15) 0.50736(15) 0.30446(13) 0.0332(4) Uani 1 1 d D . . . .
H2 H 0.773(3) 0.483(2) 0.3459(16) 0.041(10) Uiso 1 1 d D . . . .
N1 N 0.95660(19) 0.76443(19) 0.40374(18) 0.0379(6) Uani 1 1 d . . . . .
N2 N 0.8679(2) 0.68701(19) 0.23807(18) 0.0383(6) Uani 1 1 d . . . . .
H2A H 0.820985 0.728178 0.245279 0.046 Uiso 1 1 calc R U . . .
N3 N 0.7533(2) 0.4402(2) 0.10950(17) 0.0394(6) Uani 1 1 d . . . . .
H3 H 0.685451 0.397923 0.098890 0.047 Uiso 1 1 calc R U . . .
N4 N 0.8763(2) 0.33692(19) 0.11710(17) 0.0383(6) Uani 1 1 d . . . . .
N5 N 0.87453(18) 0.32932(18) 0.27868(17) 0.0343(5) Uani 1 1 d . . . . .
H5 H 0.895077 0.369371 0.343551 0.041 Uiso 1 1 calc R U . . .
N6 N 0.65469(17) 0.28488(19) 0.25182(17) 0.0335(5) Uani 1 1 d D . . . .
H6 H 0.637(3) 0.238(2) 0.1887(9) 0.052(11) Uiso 1 1 d D . . . .
N7 N 0.40998(17) 0.29480(18) 0.22670(15) 0.0309(5) Uani 1 1 d . . . . .
N8 N 0.22984(18) 0.17715(19) 0.15736(17) 0.0362(5) Uani 1 1 d . . . . .
H8 H 0.166092 0.145723 0.171799 0.043 Uiso 1 1 calc R U . . .
N9 N 0.3749(2) 0.0707(2) 0.11002(19) 0.0449(7) Uani 1 1 d . . . . .
H9 H 0.420715 0.113777 0.084234 0.054 Uiso 1 1 calc R U . A 1
N10 N 0.3382(5) 0.0267(5) 0.2480(4) 0.0410(14) Uani 0.456(5) 1 d D U P B 1
N11 N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.456(5) 1 d D U P B 1
H11N H 0.375434 0.205398 0.399712 0.061 Uiso 0.456(5) 1 calc R U P B 1
C36 C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.456(5) 1 d D U P B 1
H36A H 0.483936 0.013323 0.135809 0.069 Uiso 0.456(5) 1 calc R U P B 1
H36B H 0.398619 -0.066300 0.060973 0.069 Uiso 0.456(5) 1 calc R U P B 1
C37 C 0.3675(6) -0.0447(5) 0.1883(5) 0.0491(17) Uani 0.456(5) 1 d D U P B 1
C38 C 0.3549(8) -0.1383(6) 0.1916(7) 0.0602(19) Uani 0.456(5) 1 d D U P B 1
H38 H 0.373149 -0.188520 0.146802 0.072 Uiso 0.456(5) 1 calc R U P B 1
C39 C 0.3143(10) -0.1568(7) 0.2632(9) 0.090(4) Uani 0.456(5) 1 d D . P B 1
H39 H 0.306016 -0.220316 0.269374 0.108 Uiso 0.456(5) 1 calc R U P B 1
C40 C 0.2852(8) -0.0827(7) 0.3265(7) 0.073(2) Uani 0.456(5) 1 d D U P B 1
H40 H 0.257400 -0.095222 0.375882 0.087 Uiso 0.456(5) 1 calc R U P B 1
C41 C 0.2975(7) 0.0094(6) 0.3163(6) 0.0505(16) Uani 0.456(5) 1 d D U P B 1
C42 C 0.2684(6) 0.0969(4) 0.3754(6) 0.0428(14) Uani 0.456(5) 1 d D U P B 1
H42A H 0.197514 0.083016 0.363756 0.051 Uiso 0.456(5) 1 calc R U P B 1
H42B H 0.285404 0.103407 0.438525 0.051 Uiso 0.456(5) 1 calc R U P B 1
N10X N 0.3916(7) 0.0589(7) 0.2723(5) 0.0399(15) Uani 0.317(5) 1 d D U P B 2
N11X N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.317(5) 1 d D U P B 2
H11X H 0.247187 0.136799 0.352462 0.061 Uiso 0.317(5) 1 calc R U P B 2
C36X C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.317(5) 1 d D U P B 2
H36C H 0.478509 -0.002177 0.100963 0.069 Uiso 0.317(5) 1 calc R U P B 2
H36D H 0.371662 -0.074927 0.077322 0.069 Uiso 0.317(5) 1 calc R U P B 2
C37X C 0.4181(9) -0.0136(7) 0.2108(4) 0.0486(18) Uani 0.317(5) 1 d D U P B 2
C38X C 0.4482(11) -0.0815(10) 0.2389(8) 0.059(2) Uani 0.317(5) 1 d D U P B 2
H38X H 0.469863 -0.132046 0.197819 0.070 Uiso 0.317(5) 1 calc R U P B 2
C39X C 0.4476(14) -0.0773(12) 0.3268(9) 0.085(4) Uani 0.317(5) 1 d D U P B 2
H39X H 0.464668 -0.127832 0.344252 0.102 Uiso 0.317(5) 1 calc R U P B 2
C40X C 0.4224(12) -0.0005(10) 0.3906(9) 0.074(2) Uani 0.317(5) 1 d D U P B 2
H40X H 0.425676 0.005896 0.452015 0.088 Uiso 0.317(5) 1 calc R U P B 2
C41X C 0.3922(10) 0.0657(8) 0.3575(6) 0.0480(18) Uani 0.317(5) 1 d D U P B 2
C42X C 0.3639(7) 0.1533(7) 0.4174(5) 0.0399(16) Uani 0.317(5) 1 d D U P B 2
H42C H 0.324857 0.133266 0.461101 0.048 Uiso 0.317(5) 1 calc R U P B 2
H42D H 0.422194 0.206740 0.450918 0.048 Uiso 0.317(5) 1 calc R U P B 2
N10Y N 0.3674(11) 0.0433(9) 0.2631(7) 0.0402(16) Uani 0.229(5) 1 d D U P B 3
N11Y N 0.3104(3) 0.1881(2) 0.3645(2) 0.0505(5) Uani 0.229(5) 1 d D U P B 3
H11Y H 0.379089 0.223741 0.390537 0.061 Uiso 0.229(5) 1 calc R U P B 3
C36Y C 0.4132(3) -0.0106(3) 0.1187(3) 0.0573(6) Uani 0.229(5) 1 d D U P B 3
H36E H 0.482943 0.005568 0.114326 0.069 Uiso 0.229(5) 1 calc R U P B 3
H36F H 0.381140 -0.072658 0.068645 0.069 Uiso 0.229(5) 1 calc R U P B 3
C37Y C 0.3984(13) -0.0275(9) 0.2043(6) 0.0488(19) Uani 0.229(5) 1 d D U P B 3
C38Y C 0.4077(17) -0.1095(12) 0.2229(11) 0.059(2) Uiso 0.229(5) 1 d D U P B 3
H38Y H 0.426147 -0.160930 0.179608 0.071 Uiso 0.229(5) 1 calc R U P B 3
C39Y C 0.390(2) -0.1172(16) 0.3051(12) 0.086(4) Uiso 0.229(5) 1 d D U P B 3
H39Y H 0.403590 -0.170040 0.321274 0.103 Uiso 0.229(5) 1 calc R U P B 3
C40Y C 0.3526(17) -0.0475(12) 0.3646(12) 0.075(2) Uiso 0.229(5) 1 d D U P B 3
H40Y H 0.333225 -0.054865 0.418762 0.090 Uiso 0.229(5) 1 calc R U P B 3
C41Y C 0.3452(16) 0.0331(11) 0.3401(9) 0.0489(18) Uiso 0.229(5) 1 d D U P B 3
C42Y C 0.3126(14) 0.1154(9) 0.4034(8) 0.0428(16) Uiso 0.229(5) 1 d D U P B 3
H42E H 0.247612 0.088385 0.416808 0.051 Uiso 0.229(5) 1 calc R U P B 3
H42F H 0.357359 0.145314 0.460278 0.051 Uiso 0.229(5) 1 calc R U P B 3
N12 N 0.16578(18) 0.33058(19) 0.51701(16) 0.0346(5) Uani 1 1 d . . . . .
H12 H 0.183213 0.393891 0.503280 0.042 Uiso 1 1 calc R U . . .
C1 C 0.9777(2) 0.8023(2) 0.4930(2) 0.0397(7) Uani 1 1 d . . . . .
C2 C 1.0439(3) 0.8943(3) 0.5332(3) 0.0529(9) Uani 1 1 d . . . . .
H2B H 1.057816 0.922893 0.596507 0.064 Uiso 1 1 calc R U . . .
C3 C 1.0888(3) 0.9432(3) 0.4798(3) 0.0666(13) Uani 1 1 d . . . . .
H3A H 1.136116 1.005209 0.506239 0.080 Uiso 1 1 calc R U . . .
C4 C 1.0658(3) 0.9031(3) 0.3878(3) 0.0664(13) Uani 1 1 d . . . . .
H4 H 1.096465 0.937034 0.350724 0.080 Uiso 1 1 calc R U . . .
C5 C 0.9969(3) 0.8118(3) 0.3507(3) 0.0464(8) Uani 1 1 d . . . . .
C6 C 0.9643(3) 0.7596(3) 0.2524(3) 0.0479(8) Uani 1 1 d . . . . .
H6A H 0.960181 0.808980 0.223046 0.057 Uiso 1 1 calc R U . . .
H6B H 1.011443 0.724171 0.225355 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8445(3) 0.6198(3) 0.1432(2) 0.0416(7) Uani 1 1 d . . . . .
H7 H 0.895049 0.583416 0.128364 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8356(3) 0.6748(3) 0.0762(3) 0.0580(10) Uani 1 1 d . . . . .
H8A H 0.872002 0.745925 0.102316 0.070 Uiso 1 1 calc R U . . .
H8B H 0.860320 0.644079 0.020269 0.070 Uiso 1 1 calc R U . . .
C9 C 0.7296(3) 0.6641(3) 0.0585(3) 0.0583(10) Uani 1 1 d . . . . .
H9A H 0.713080 0.674907 0.001882 0.070 Uiso 1 1 calc R U . . .
H9B H 0.708709 0.711705 0.108046 0.070 Uiso 1 1 calc R U . . .
C10 C 0.6837(3) 0.5567(3) 0.0522(2) 0.0482(8) Uani 1 1 d . . . . .
H10A H 0.687253 0.509297 -0.006933 0.058 Uiso 1 1 calc R U . . .
H10B H 0.615515 0.546878 0.062217 0.058 Uiso 1 1 calc R U . . .
C11 C 0.7450(2) 0.5435(2) 0.1274(2) 0.0381(7) Uani 1 1 d . . . . .
H11 H 0.714448 0.562420 0.182980 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7934(3) 0.4001(3) 0.0247(2) 0.0492(8) Uani 1 1 d . . . . .
H12A H 0.739854 0.365072 -0.025313 0.059 Uiso 1 1 calc R U . . .
H12B H 0.835373 0.455950 0.010937 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8496(3) 0.3301(2) 0.0326(2) 0.0435(7) Uani 1 1 d . . . . .
C14 C 0.8794(3) 0.2648(3) -0.0377(2) 0.0488(8) Uani 1 1 d . . . . .
H14 H 0.860240 0.258439 -0.097803 0.059 Uiso 1 1 calc R U . . .
C15 C 0.9375(3) 0.2091(3) -0.0190(3) 0.0512(9) Uani 1 1 d . . . . .
H15 H 0.957139 0.163032 -0.066555 0.061 Uiso 1 1 calc R U . . .
C16 C 0.9670(2) 0.2206(2) 0.0689(3) 0.0455(8) Uani 1 1 d . . . . .
H16 H 1.008332 0.184134 0.082436 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9351(2) 0.2861(2) 0.1363(2) 0.0395(7) Uani 1 1 d . . . . .
C18 C 0.9603(2) 0.3103(2) 0.2348(2) 0.0395(7) Uani 1 1 d . . . . .
H18A H 0.977833 0.253974 0.246627 0.047 Uiso 1 1 calc R U . . .
H18B H 1.015903 0.370009 0.258913 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8050(2) 0.2335(2) 0.2687(2) 0.0332(6) Uani 1 1 d . . . . .
H19 H 0.790615 0.192436 0.203714 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8389(2) 0.1724(3) 0.3197(3) 0.0442(7) Uani 1 1 d . . . . .
H20A H 0.872117 0.215723 0.380194 0.053 Uiso 1 1 calc R U . . .
H20B H 0.883542 0.136932 0.287156 0.053 Uiso 1 1 calc R U . . .
C21 C 0.7466(3) 0.0982(3) 0.3253(3) 0.0580(10) Uani 1 1 d . . . . .
H21A H 0.741127 0.030923 0.282482 0.070 Uiso 1 1 calc R U . . .
H21B H 0.746680 0.094667 0.386379 0.070 Uiso 1 1 calc R U . . .
C22 C 0.6633(2) 0.1373(3) 0.3018(3) 0.0447(7) Uani 1 1 d . . . . .
H22A H 0.617970 0.138450 0.346412 0.054 Uiso 1 1 calc R U . . .
H22B H 0.627825 0.094781 0.241932 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7102(2) 0.2435(2) 0.3029(2) 0.0349(6) Uani 1 1 d . . . . .
H23 H 0.724898 0.289107 0.366565 0.042 Uiso 1 1 calc R U . . .
C24 C 0.5658(2) 0.2931(3) 0.2895(2) 0.0375(6) Uani 1 1 d . . . . .
H24A H 0.582466 0.332857 0.354012 0.045 Uiso 1 1 calc R U . . .
H24B H 0.527123 0.225613 0.284252 0.045 Uiso 1 1 calc R U . . .
C25 C 0.5051(2) 0.3398(2) 0.24617(19) 0.0333(6) Uani 1 1 d . . . . .
C26 C 0.5437(2) 0.4292(2) 0.2323(2) 0.0384(7) Uani 1 1 d . . . . .
H26 H 0.611136 0.459425 0.244921 0.046 Uiso 1 1 calc R U . . .
C27 C 0.4825(2) 0.4733(2) 0.1997(2) 0.0437(7) Uani 1 1 d . . . . .
H27 H 0.507556 0.534756 0.190447 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3844(2) 0.4274(2) 0.1807(2) 0.0408(7) Uani 1 1 d . . . . .
H28 H 0.341376 0.456788 0.158423 0.049 Uiso 1 1 calc R U . . .
C29 C 0.3504(2) 0.3378(2) 0.19488(19) 0.0326(6) Uani 1 1 d . . . . .
C30 C 0.2437(2) 0.2846(2) 0.1783(2) 0.0366(6) Uani 1 1 d . . . . .
H30A H 0.213883 0.311105 0.232113 0.044 Uiso 1 1 calc R U . . .
H30B H 0.211909 0.296792 0.127835 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2409(2) 0.1254(2) 0.0639(2) 0.0381(7) Uani 1 1 d . . . . .
H31 H 0.289425 0.172543 0.044158 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1517(2) 0.0803(3) -0.0072(2) 0.0443(7) Uani 1 1 d . . . . .
H32A H 0.131309 0.132346 -0.024454 0.053 Uiso 1 1 calc R U . . .
H32B H 0.097326 0.042016 0.013783 0.053 Uiso 1 1 calc R U . . .
C33 C 0.1885(3) 0.0113(3) -0.0855(2) 0.0511(9) Uani 1 1 d . . . . .
H33A H 0.213728 0.046944 -0.126384 0.061 Uiso 1 1 calc R U . . .
H33B H 0.135649 -0.048194 -0.119946 0.061 Uiso 1 1 calc R U . . .
C34 C 0.2696(3) -0.0196(3) -0.0431(2) 0.0488(8) Uani 1 1 d . . . . .
H34A H 0.252394 -0.092589 -0.056616 0.059 Uiso 1 1 calc R U . . .
H34B H 0.330980 0.000914 -0.065705 0.059 Uiso 1 1 calc R U . . .
C35 C 0.2779(2) 0.0354(2) 0.0577(2) 0.0411(7) Uani 1 1 d . . . . .
H35 H 0.233991 -0.008181 0.084413 0.049 Uiso 1 1 calc R U . . .
C43 C 0.2805(2) 0.2782(2) 0.4097(2) 0.0380(7) Uani 1 1 d . . . . .
H43 H 0.226048 0.280623 0.369704 0.046 Uiso 1 1 calc R U . B 1
C44 C 0.3608(4) 0.3732(3) 0.4288(3) 0.0705(14) Uani 1 1 d . . . . .
H44A H 0.341091 0.416842 0.399214 0.085 Uiso 1 1 calc R U . . .
H44B H 0.419509 0.357320 0.406019 0.085 Uiso 1 1 calc R U . . .
C45 C 0.3806(3) 0.4257(3) 0.5310(2) 0.0555(10) Uani 1 1 d . . . . .
H45A H 0.450672 0.452079 0.551855 0.067 Uiso 1 1 calc R U . . .
H45B H 0.350291 0.481374 0.549135 0.067 Uiso 1 1 calc R U . . .
C46 C 0.3360(2) 0.3453(3) 0.5690(2) 0.0432(7) Uani 1 1 d . . . . .
H46A H 0.319043 0.374776 0.629248 0.052 Uiso 1 1 calc R U . . .
H46B H 0.380642 0.304644 0.572900 0.052 Uiso 1 1 calc R U . . .
C47 C 0.2460(2) 0.2828(2) 0.50223(19) 0.0348(6) Uani 1 1 d . . . . .
H47 H 0.225827 0.214375 0.506049 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0733(2) 0.2643(2) 0.4603(2) 0.0399(7) Uani 1 1 d . . . . .
H48A H 0.031998 0.305299 0.448958 0.048 Uiso 1 1 calc R U . . .
H48B H 0.086730 0.223695 0.401930 0.048 Uiso 1 1 calc R U . . .
N1A N 0.5280(8) 0.2167(11) 0.0193(11) 0.0624(15) Uani 0.518(10) 1 d D U P C 1
O1A O 0.5993(6) 0.2751(7) 0.0078(5) 0.081(2) Uani 0.518(10) 1 d D U P C 1
O2A O 0.5445(5) 0.1658(7) 0.0673(5) 0.0584(17) Uani 0.518(10) 1 d D U P C 1
O3A O 0.4454(10) 0.1998(17) -0.0160(19) 0.064(4) Uani 0.518(10) 1 d D U P C 1
N1X N 0.5255(9) 0.2325(12) 0.0107(13) 0.0634(16) Uani 0.482(10) 1 d D U P C 2
O1X O 0.5623(7) 0.3132(7) 0.0015(6) 0.078(2) Uani 0.482(10) 1 d D U P C 2
O2X O 0.5731(7) 0.2045(8) 0.0628(6) 0.0683(18) Uani 0.482(10) 1 d D U P C 2
O3X O 0.4480(11) 0.1766(17) -0.031(2) 0.063(4) Uani 0.482(10) 1 d D U P C 2
N2A N 1.1167(6) 0.5297(5) 0.1456(5) 0.0672(14) Uani 0.603(6) 1 d D U P D 1
O4A O 1.1294(9) 0.6108(8) 0.2123(7) 0.077(2) Uani 0.603(6) 1 d D U P D 1
O5A O 1.0434(4) 0.4962(5) 0.0924(5) 0.092(2) Uani 0.603(6) 1 d D . P D 1
O6A O 1.1865(5) 0.4928(5) 0.1341(5) 0.0838(15) Uani 0.603(6) 1 d D U P D 1
N2X N 1.1664(8) 0.5543(8) 0.1776(9) 0.0712(15) Uani 0.397(6) 1 d D U P D 2
O4X O 1.1124(14) 0.6142(12) 0.1933(12) 0.076(3) Uani 0.397(6) 1 d D U P D 2
O5X O 1.1345(8) 0.4654(7) 0.1613(8) 0.086(2) Uani 0.397(6) 1 d D U P D 2
O6X O 1.2522(6) 0.5867(8) 0.1689(6) 0.082(3) Uani 0.397(6) 1 d D . P D 2
N3A N 0.7123(7) 0.8338(7) 0.3389(6) 0.0726(17) Uani 0.634(9) 1 d D U P E 1
O7A O 0.7991(6) 0.8510(7) 0.3623(7) 0.0815(19) Uani 0.634(9) 1 d D U P E 1
O8A O 0.6621(6) 0.8769(5) 0.3882(5) 0.098(2) Uani 0.634(9) 1 d D U P E 1
O9A O 0.6823(11) 0.7649(7) 0.2639(7) 0.0797(19) Uani 0.634(9) 1 d D U P E 1
N3X N 0.6857(11) 0.8166(13) 0.3168(13) 0.0747(18) Uani 0.366(9) 1 d D U P E 2
O7X O 0.7646(11) 0.8533(13) 0.3641(11) 0.076(2) Uani 0.366(9) 1 d D U P E 2
O8X O 0.6212(10) 0.8587(10) 0.3223(9) 0.102(3) Uani 0.366(9) 1 d D U P E 2
O9X O 0.6731(19) 0.7334(11) 0.2551(13) 0.075(3) Uani 0.366(9) 1 d D U P E 2
N4A N 0.8857(9) 0.4709(8) 0.5318(5) 0.0521(10) Uani 0.623(8) 1 d D U P F 1
O10A O 0.8804(6) 0.5430(5) 0.5966(4) 0.0568(14) Uani 0.623(8) 1 d D U P F 1
O11A O 0.9357(4) 0.4148(4) 0.5359(4) 0.0622(13) Uani 0.623(8) 1 d D U P F 1
O12A O 0.8440(5) 0.4605(4) 0.4553(3) 0.0569(12) Uani 0.623(8) 1 d D U P F 1
N4X N 0.8740(14) 0.4631(13) 0.5171(9) 0.0526(12) Uani 0.377(8) 1 d D U P F 2
O10X O 0.9015(10) 0.5202(9) 0.5957(7) 0.0605(19) Uani 0.377(8) 1 d D U P F 2
O11X O 0.9138(8) 0.3959(7) 0.4893(8) 0.069(2) Uani 0.377(8) 1 d D U P F 2
O12X O 0.7949(7) 0.4612(6) 0.4761(5) 0.0539(18) Uani 0.377(8) 1 d D U P F 2
N5A N 0.0366(9) 0.0315(11) 0.2223(10) 0.0418(11) Uani 0.440(8) 1 d D U P G 1
O13A O 0.0977(6) -0.0152(5) 0.1964(5) 0.0524(14) Uani 0.440(8) 1 d D U P G 1
O14A O 0.0519(11) 0.1200(7) 0.2271(7) 0.0361(16) Uani 0.440(8) 1 d D U P G 1
O15A O -0.0343(6) -0.0105(7) 0.2508(6) 0.0519(14) Uani 0.440(8) 1 d D U P G 1
N5X N 0.0616(7) 0.0281(8) 0.2242(8) 0.0413(11) Uani 0.392(7) 1 d D U P H 2
O13X O 0.0686(9) 0.1208(8) 0.2504(9) 0.0409(19) Uani 0.392(7) 1 d D U P H 2
O14X O 0.1377(6) 0.0044(6) 0.2301(6) 0.0495(16) Uani 0.392(7) 1 d D U P H 2
O15X O -0.0159(6) -0.0373(5) 0.2004(6) 0.0511(13) Uani 0.392(7) 1 d D U P H 2
N5Y N 0.031(2) 0.031(2) 0.2226(16) 0.0400(11) Uiso 0.167(6) 1 d D U P I 3
O13Y O 0.046(3) 0.1237(15) 0.244(2) 0.035(2) Uiso 0.167(6) 1 d D U P I 3
O14Y O 0.0540(12) -0.0097(12) 0.1487(11) 0.054(2) Uiso 0.167(6) 1 d D U P I 3
O15Y O -0.0453(17) -0.0243(19) 0.2317(17) 0.0473(19) Uiso 0.167(6) 1 d D U P I 3
O1W O 0.4918(4) 0.6825(3) 0.1559(4) 0.1192(18) Uani 1 1 d D . . . .
H1WA H 0.447579 0.682352 0.185328 0.179 Uiso 1 1 d DR U . . .
H1WB H 0.540383 0.729377 0.183360 0.179 Uiso 1 1 d DR U . . .
O2W O 1.3516(10) 0.6617(10) 0.2430(10) 0.142(4) Uiso 0.5 1 d . U P J 1
O2M O 1.3431(18) 0.6449(19) 0.2892(18) 0.128(5) Uiso 0.25 1 d . U P J 1
O3W O 1.407(2) 0.660(2) 0.467(2) 0.153(6) Uiso 0.25 1 d . U P K 1
O3M O 1.399(2) 0.678(2) 0.398(2) 0.152(6) Uiso 0.25 1 d . U P L 2
O3N O 1.367(2) 0.617(2) 0.416(2) 0.153(6) Uiso 0.25 1 d . U P M 3
O4W O 0.5029(7) 0.1978(7) 0.4595(6) 0.101(3) Uiso 0.5 1 d . . P N 1
O5W O 1.2412(17) 0.7529(17) 0.4346(16) 0.130(7) Uiso 0.25 1 d . . P O 1
O5M O 1.355(2) 0.792(2) 0.452(2) 0.173(11) Uiso 0.25 1 d . . P P 2
O6W O 0.388(2) 0.022(2) 0.511(2) 0.161(10) Uiso 0.25 1 d . . P Q 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
Cu Cu -1.9646 0.5888 '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
O2 Cu1 N1 173.81(11) . . ?
O2 Cu1 N12 96.67(10) . 2_666 ?
N1 Cu1 N12 80.91(11) . 2_666 ?
O2 Cu1 N2 103.81(10) . . ?
N1 Cu1 N2 81.08(11) . . ?
N12 Cu1 N2 145.18(11) 2_666 . ?
O2 Cu1 O1 82.79(9) . . ?
N1 Cu1 O1 93.58(10) . . ?
N12 Cu1 O1 121.44(10) 2_666 . ?
N2 Cu1 O1 89.21(10) . . ?
O2 Cu2 N4 170.11(10) . . ?
O2 Cu2 N3 94.49(10) . . ?
N4 Cu2 N3 82.00(11) . . ?
O2 Cu2 N5 104.76(10) . . ?
N4 Cu2 N5 80.85(11) . . ?
N3 Cu2 N5 157.21(10) . . ?
N10Y Cu3 N7 146.8(5) . . ?
N10X Cu3 N7 136.1(3) . . ?
N10 Cu3 N7 159.2(2) . . ?
N10Y Cu3 N9 80.5(3) . . ?
N10X Cu3 N9 82.3(2) . . ?
N10 Cu3 N9 77.46(19) . . ?
N7 Cu3 N9 97.15(11) . . ?
N10Y Cu3 N11Y 79.4(3) . . ?
N7 Cu3 N11Y 103.37(10) . . ?
N9 Cu3 N11Y 158.81(13) . . ?
N10 Cu3 N11 81.47(19) . . ?
N7 Cu3 N11 103.37(10) . . ?
N9 Cu3 N11 158.81(13) . . ?
N10X Cu3 N11X 79.3(2) . . ?
N7 Cu3 N11X 103.37(10) . . ?
N9 Cu3 N11X 158.81(13) . . ?
N10Y Cu3 N8 133.6(5) . . ?
N10X Cu3 N8 144.3(3) . . ?
N10 Cu3 N8 120.4(2) . . ?
N7 Cu3 N8 78.54(10) . . ?
N9 Cu3 N8 85.18(11) . . ?
N11Y Cu3 N8 103.87(12) . . ?
N11 Cu3 N8 103.87(12) . . ?
N11X Cu3 N8 103.87(12) . . ?
Cu1 O1 H1A 136.5 . . ?
Cu1 O1 H1B 105.1 . . ?
H1A O1 H1B 108.3 . . ?
Cu1 O2 Cu2 116.02(11) . . ?
Cu1 O2 H2 109(2) . . ?
Cu2 O2 H2 104(3) . . ?
C5 N1 C1 122.6(3) . . ?
C5 N1 Cu1 118.6(2) . . ?
C1 N1 Cu1 118.9(2) . . ?
C7 N2 C6 109.9(3) . . ?
C7 N2 Cu1 124.5(2) . . ?
C6 N2 Cu1 106.2(2) . . ?
C7 N2 H2A 104.8 . . ?
C6 N2 H2A 104.8 . . ?
Cu1 N2 H2A 104.8 . . ?
C11 N3 C12 113.5(3) . . ?
C11 N3 Cu2 116.79(19) . . ?
C12 N3 Cu2 110.4(2) . . ?
C11 N3 H3 104.9 . . ?
C12 N3 H3 104.9 . . ?
Cu2 N3 H3 104.9 . . ?
C17 N4 C13 122.0(3) . . ?
C17 N4 Cu2 118.3(2) . . ?
C13 N4 Cu2 119.5(2) . . ?
C19 N5 C18 109.6(2) . . ?
C19 N5 Cu2 113.08(18) . . ?
C18 N5 Cu2 104.39(19) . . ?
C19 N5 H5 109.9 . . ?
C18 N5 H5 109.9 . . ?
Cu2 N5 H5 109.9 . . ?
C24 N6 C23 109.4(2) . . ?
C24 N6 H6 108(2) . . ?
C23 N6 H6 109(2) . . ?
C25 N7 C29 119.7(3) . . ?
C25 N7 Cu3 123.9(2) . . ?
C29 N7 Cu3 116.32(19) . . ?
C30 N8 C31 113.1(3) . . ?
C30 N8 Cu3 108.35(18) . . ?
C31 N8 Cu3 102.80(18) . . ?
C30 N8 H8 110.8 . . ?
C31 N8 H8 110.8 . . ?
Cu3 N8 H8 110.8 . . ?
C36Y N9 C35 113.3(3) . . ?
C36X N9 C35 113.3(3) . . ?
C36 N9 C35 113.3(3) . . ?
C36Y N9 Cu3 110.3(2) . . ?
C36X N9 Cu3 110.3(2) . . ?
C36 N9 Cu3 110.3(2) . . ?
C35 N9 Cu3 100.98(19) . . ?
C36 N9 H9 110.6 . . ?
C35 N9 H9 110.6 . . ?
Cu3 N9 H9 110.6 . . ?
C41 N10 C37 120.5(6) . . ?
C41 N10 Cu3 117.9(5) . . ?
C37 N10 Cu3 121.6(5) . . ?
C42 N11 C43 121.4(4) . . ?
C42 N11 Cu3 106.9(3) . . ?
C43 N11 Cu3 122.8(2) . . ?
C42 N11 H11N 100.0 . . ?
C43 N11 H11N 100.0 . . ?
Cu3 N11 H11N 100.0 . . ?
N9 C36 C37 108.2(4) . . ?
N9 C36 H36A 110.1 . . ?
C37 C36 H36A 110.1 . . ?
N9 C36 H36B 110.1 . . ?
C37 C36 H36B 110.1 . . ?
H36A C36 H36B 108.4 . . ?
N10 C37 C38 123.2(6) . . ?
N10 C37 C36 112.5(5) . . ?
C38 C37 C36 124.3(6) . . ?
C37 C38 C39 116.8(7) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C38 C39 C40 120.4(9) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 119.0(9) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
N10 C41 C40 120.0(7) . . ?
N10 C41 C42 113.2(6) . . ?
C40 C41 C42 126.9(7) . . ?
N11 C42 C41 115.1(5) . . ?
N11 C42 H42A 108.5 . . ?
C41 C42 H42A 108.5 . . ?
N11 C42 H42B 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?
C41X N10X C37X 123.1(8) . . ?
C41X N10X Cu3 118.3(6) . . ?
C37X N10X Cu3 118.6(6) . . ?
C42X N11X C43 117.5(4) . . ?
C42X N11X Cu3 111.3(4) . . ?
C43 N11X Cu3 122.8(2) . . ?
C42X N11X H11X 99.7 . . ?
C43 N11X H11X 99.7 . . ?
Cu3 N11X H11X 99.7 . . ?
N9 C36X C37X 112.5(4) . . ?
N9 C36X H36C 109.1 . . ?
C37X C36X H36C 109.1 . . ?
N9 C36X H36D 109.1 . . ?
C37X C36X H36D 109.1 . . ?
H36C C36X H36D 107.8 . . ?
N10X C37X C38X 117.6(7) . . ?
N10X C37X C36X 116.4(6) . . ?
C38X C37X C36X 126.0(7) . . ?
C37X C38X C39X 120.4(10) . . ?
C37X C38X H38X 119.8 . . ?
C39X C38X H38X 119.8 . . ?
C38X C39X C40X 121.6(12) . . ?
C38X C39X H39X 119.2 . . ?
C40X C39X H39X 119.2 . . ?
C41X C40X C39X 114.9(11) . . ?
C41X C40X H40X 122.5 . . ?
C39X C40X H40X 122.5 . . ?
N10X C41X C40X 122.3(9) . . ?
N10X C41X C42X 116.0(7) . . ?
C40X C41X C42X 121.7(8) . . ?
N11X C42X C41X 108.6(6) . . ?
N11X C42X H42C 110.0 . . ?
C41X C42X H42C 110.0 . . ?
N11X C42X H42D 110.0 . . ?
C41X C42X H42D 110.0 . . ?
H42C C42X H42D 108.4 . . ?
C41Y N10Y C37Y 119.6(9) . . ?
C41Y N10Y Cu3 119.3(8) . . ?
C37Y N10Y Cu3 120.9(7) . . ?
C42Y N11Y C43 122.5(5) . . ?
C42Y N11Y Cu3 114.6(5) . . ?
C43 N11Y Cu3 122.8(2) . . ?
C42Y N11Y H11Y 90.8 . . ?
C43 N11Y H11Y 90.8 . . ?
Cu3 N11Y H11Y 90.8 . . ?
N9 C36Y C37Y 112.4(5) . . ?
N9 C36Y H36E 109.1 . . ?
C37Y C36Y H36E 109.1 . . ?
N9 C36Y H36F 109.1 . . ?
C37Y C36Y H36F 109.1 . . ?
H36E C36Y H36F 107.9 . . ?
N10Y C37Y C38Y 120.9(9) . . ?
N10Y C37Y C36Y 113.9(7) . . ?
C38Y C37Y C36Y 125.1(9) . . ?
C37Y C38Y C39Y 119.4(12) . . ?
C37Y C38Y H38Y 120.3 . . ?
C39Y C38Y H38Y 120.3 . . ?
C38Y C39Y C40Y 120.2(15) . . ?
C38Y C39Y H39Y 119.9 . . ?
C40Y C39Y H39Y 119.9 . . ?
C41Y C40Y C39Y 116.0(13) . . ?
C41Y C40Y H40Y 122.0 . . ?
C39Y C40Y H40Y 122.0 . . ?
N10Y C41Y C40Y 123.4(11) . . ?
N10Y C41Y C42Y 117.1(9) . . ?
C40Y C41Y C42Y 119.5(10) . . ?
N11Y C42Y C41Y 109.3(8) . . ?
N11Y C42Y H42E 109.8 . . ?
C41Y C42Y H42E 109.8 . . ?
N11Y C42Y H42F 109.8 . . ?
C41Y C42Y H42F 109.8 . . ?
H42E C42Y H42F 108.3 . . ?
C47 N12 C48 112.2(2) . . ?
C47 N12 Cu1 111.31(18) . 2_666 ?
C48 N12 Cu1 105.46(19) . 2_666 ?
C47 N12 H12 109.3 . . ?
C48 N12 H12 109.3 . . ?
Cu1 N12 H12 109.3 2_666 . ?
N1 C1 C2 119.9(3) . . ?
N1 C1 C48 113.9(3) . 2_666 ?
C2 C1 C48 126.2(3) . 2_666 ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2B 120.6 . . ?
C1 C2 H2B 120.6 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 119.7(4) . . ?
N1 C5 C6 115.7(3) . . ?
C4 C5 C6 124.6(4) . . ?
N2 C6 C5 109.6(3) . . ?
N2 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C7 C8 113.4(3) . . ?
N2 C7 C11 110.6(3) . . ?
C8 C7 C11 104.6(3) . . ?
N2 C7 H7 109.4 . . ?
C8 C7 H7 109.4 . . ?
C11 C7 H7 109.4 . . ?
C9 C8 C7 104.8(3) . . ?
C9 C8 H8A 110.8 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8B 110.8 . . ?
C7 C8 H8B 110.8 . . ?
H8A C8 H8B 108.9 . . ?
C8 C9 C10 103.2(3) . . ?
C8 C9 H9A 111.1 . . ?
C10 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C10 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C9 C10 C11 103.3(3) . . ?
C9 C10 H10A 111.1 . . ?
C11 C10 H10A 111.1 . . ?
C9 C10 H10B 111.1 . . ?
C11 C10 H10B 111.1 . . ?
H10A C10 H10B 109.1 . . ?
N3 C11 C10 114.5(3) . . ?
N3 C11 C7 112.1(3) . . ?
C10 C11 C7 106.5(3) . . ?
N3 C11 H11 107.8 . . ?
C10 C11 H11 107.8 . . ?
C7 C11 H11 107.8 . . ?
C13 C12 N3 111.1(3) . . ?
C13 C12 H12A 109.4 . . ?
N3 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N3 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N4 C13 C14 119.6(3) . . ?
N4 C13 C12 114.5(3) . . ?
C14 C13 C12 125.8(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N4 C17 C16 120.6(3) . . ?
N4 C17 C18 112.8(3) . . ?
C16 C17 C18 126.6(3) . . ?
N5 C18 C17 108.1(3) . . ?
N5 C18 H18A 110.1 . . ?
C17 C18 H18A 110.1 . . ?
N5 C18 H18B 110.1 . . ?
C17 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
N5 C19 C23 114.2(2) . . ?
N5 C19 C20 115.1(2) . . ?
C23 C19 C20 102.7(3) . . ?
N5 C19 H19 108.1 . . ?
C23 C19 H19 108.1 . . ?
C20 C19 H19 108.1 . . ?
C19 C20 C21 104.8(3) . . ?
C19 C20 H20A 110.8 . . ?
C21 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
C21 C20 H20B 110.8 . . ?
H20A C20 H20B 108.9 . . ?
C22 C21 C20 106.1(3) . . ?
C22 C21 H21A 110.5 . . ?
C20 C21 H21A 110.5 . . ?
C22 C21 H21B 110.5 . . ?
C20 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 105.5(3) . . ?
C21 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
C21 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.8 . . ?
N6 C23 C19 112.9(2) . . ?
N6 C23 C22 116.9(3) . . ?
C19 C23 C22 102.0(3) . . ?
N6 C23 H23 108.2 . . ?
C19 C23 H23 108.2 . . ?
C22 C23 H23 108.2 . . ?
N6 C24 C25 114.5(3) . . ?
N6 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
N6 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N7 C25 C26 121.3(3) . . ?
N7 C25 C24 116.8(3) . . ?
C26 C25 C24 121.8(3) . . ?
C27 C26 C25 119.0(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C28 119.6(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
N7 C29 C28 121.7(3) . . ?
N7 C29 C30 116.5(3) . . ?
C28 C29 C30 121.8(3) . . ?
N8 C30 C29 110.1(2) . . ?
N8 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N8 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N8 C31 C35 110.4(3) . . ?
N8 C31 C32 119.0(3) . . ?
C35 C31 C32 102.2(3) . . ?
N8 C31 H31 108.2 . . ?
C35 C31 H31 108.2 . . ?
C32 C31 H31 108.2 . . ?
C31 C32 C33 102.0(3) . . ?
C31 C32 H32A 111.4 . . ?
C33 C32 H32A 111.4 . . ?
C31 C32 H32B 111.4 . . ?
C33 C32 H32B 111.4 . . ?
H32A C32 H32B 109.2 . . ?
C32 C33 C34 106.5(3) . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C35 C34 C33 104.5(3) . . ?
C35 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C35 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
N9 C35 C31 108.4(3) . . ?
N9 C35 C34 117.2(3) . . ?
C31 C35 C34 104.4(3) . . ?
N9 C35 H35 108.9 . . ?
C31 C35 H35 108.9 . . ?
C34 C35 H35 108.9 . . ?
N11Y C43 C44 112.7(3) . . ?
N11 C43 C44 112.7(3) . . ?
N11X C43 C44 112.7(3) . . ?
N11Y C43 C47 114.3(3) . . ?
N11 C43 C47 114.3(3) . . ?
N11X C43 C47 114.3(3) . . ?
C44 C43 C47 105.3(3) . . ?
N11 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C47 C43 H43 108.1 . . ?
C43 C44 C45 107.4(3) . . ?
C43 C44 H44A 110.2 . . ?
C45 C44 H44A 110.2 . . ?
C43 C44 H44B 110.2 . . ?
C45 C44 H44B 110.2 . . ?
H44A C44 H44B 108.5 . . ?
C46 C45 C44 104.7(3) . . ?
C46 C45 H45A 110.8 . . ?
C44 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C44 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C45 C46 C47 103.9(3) . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
N12 C47 C46 111.5(2) . . ?
N12 C47 C43 111.1(3) . . ?
C46 C47 C43 103.2(2) . . ?
N12 C47 H47 110.3 . . ?
C46 C47 H47 110.3 . . ?
C43 C47 H47 110.3 . . ?
C1 C48 N12 109.5(3) 2_666 . ?
C1 C48 H48A 109.8 2_666 . ?
N12 C48 H48A 109.8 . . ?
C1 C48 H48B 109.8 2_666 . ?
N12 C48 H48B 109.8 . . ?
H48A C48 H48B 108.2 . . ?
O3A N1A O1A 125.3(14) . . ?
O3A N1A O2A 118.5(13) . . ?
O1A N1A O2A 116.0(9) . . ?
O3X N1X O1X 123.3(14) . . ?
O3X N1X O2X 118.7(14) . . ?
O1X N1X O2X 117.9(9) . . ?
O5A N2A O6A 122.0(7) . . ?
O5A N2A O4A 121.0(8) . . ?
O6A N2A O4A 116.7(10) . . ?
O5X N2X O6X 118.4(10) . . ?
O5X N2X O4X 122.3(14) . . ?
O6X N2X O4X 118.9(13) . . ?
O8A N3A O7A 121.0(9) . . ?
O8A N3A O9A 125.8(10) . . ?
O7A N3A O9A 113.0(8) . . ?
O8X N3X O7X 123.8(16) . . ?
O8X N3X O9X 118.4(15) . . ?
O7X N3X O9X 117.7(15) . . ?
O11A N4A O10A 123.7(6) . . ?
O11A N4A O12A 118.3(6) . . ?
O10A N4A O12A 117.6(6) . . ?
O11X N4X O10X 117.0(9) . . ?
O11X N4X O12X 121.5(10) . . ?
O10X N4X O12X 119.7(11) . . ?
O14A N5A O15A 121.7(14) . . ?
O14A N5A O13A 120.1(10) . . ?
O15A N5A O13A 117.8(14) . . ?
O15X N5X O14X 119.6(11) . . ?
O15X N5X O13X 123.9(11) . . ?
O14X N5X O13X 116.3(9) . . ?
O14Y N5Y O15Y 108(2) . . ?
O14Y N5Y O13Y 114(2) . . ?
O15Y N5Y O13Y 123(3) . . ?
H1WA O1W H1WB 110.9 . . ?
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 O2 1.897(2) . ?
Cu1 N1 1.920(3) . ?
Cu1 N12 2.104(3) 2_666 ?
Cu1 N2 2.124(3) . ?
Cu1 O1 2.342(3) . ?
Cu2 O2 1.906(2) . ?
Cu2 N4 1.925(3) . ?
Cu2 N3 2.063(3) . ?
Cu2 N5 2.095(3) . ?
Cu3 N10Y 1.918(12) . ?
Cu3 N10X 1.924(10) . ?
Cu3 N10 1.942(7) . ?
Cu3 N7 2.081(3) . ?
Cu3 N9 2.092(3) . ?
Cu3 N11Y 2.102(3) . ?
Cu3 N11 2.102(3) . ?
Cu3 N11X 2.102(3) . ?
Cu3 N8 2.190(3) . ?
O1 H1A 0.8397 . ?
O1 H1B 0.8402 . ?
O2 H2 0.840(2) . ?
N1 C5 1.330(5) . ?
N1 C1 1.339(4) . ?
N2 C7 1.487(4) . ?
N2 C6 1.493(4) . ?
N2 H2A 1.0000 . ?
N3 C11 1.491(4) . ?
N3 C12 1.499(4) . ?
N3 H3 1.0000 . ?
N4 C17 1.340(4) . ?
N4 C13 1.345(4) . ?
N5 C19 1.477(4) . ?
N5 C18 1.494(4) . ?
N5 H5 1.0000 . ?
N6 C24 1.461(4) . ?
N6 C23 1.467(4) . ?
N6 H6 1.000(2) . ?
N7 C25 1.346(4) . ?
N7 C29 1.346(4) . ?
N8 C30 1.468(4) . ?
N8 C31 1.477(4) . ?
N8 H8 1.0000 . ?
N9 C36Y 1.472(5) . ?
N9 C36X 1.472(5) . ?
N9 C36 1.472(5) . ?
N9 C35 1.477(4) . ?
N9 H9 1.0000 . ?
N10 C41 1.327(7) . ?
N10 C37 1.346(6) . ?
N11 C42 1.402(6) . ?
N11 C43 1.470(4) . ?
N11 H11N 1.0000 . ?
C36 C37 1.477(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.363(8) . ?
C38 C39 1.381(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.501(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
N10X C41X 1.328(7) . ?
N10X C37X 1.347(6) . ?
N11X C42X 1.400(6) . ?
N11X C43 1.470(4) . ?
N11X H11X 1.0000 . ?
C36X C37X 1.478(7) . ?
C36X H36C 0.9900 . ?
C36X H36D 0.9900 . ?
C37X C38X 1.363(8) . ?
C38X C39X 1.381(11) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.396(12) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.385(10) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.501(8) . ?
C42X H42C 0.9900 . ?
C42X H42D 0.9900 . ?
N10Y C41Y 1.327(7) . ?
N10Y C37Y 1.346(6) . ?
N11Y C42Y 1.400(6) . ?
N11Y C43 1.470(4) . ?
N11Y H11Y 1.0000 . ?
C36Y C37Y 1.477(7) . ?
C36Y H36E 0.9900 . ?
C36Y H36F 0.9900 . ?
C37Y C38Y 1.363(8) . ?
C38Y C39Y 1.381(12) . ?
C38Y H38Y 0.9500 . ?
C39Y C40Y 1.396(12) . ?
C39Y H39Y 0.9500 . ?
C40Y C41Y 1.385(10) . ?
C40Y H40Y 0.9500 . ?
C41Y C42Y 1.501(8) . ?
C42Y H42E 0.9900 . ?
C42Y H42F 0.9900 . ?
N12 C47 1.486(4) . ?
N12 C48 1.498(4) . ?
N12 H12 1.0000 . ?
C1 C2 1.386(5) . ?
C1 C48 1.493(5) 2_666 ?
C2 C3 1.373(6) . ?
C2 H2B 0.9500 . ?
C3 C4 1.381(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.499(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.547(5) . ?
C7 C11 1.548(5) . ?
C7 H7 1.0000 . ?
C8 C9 1.503(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.528(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.539(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 1.0000 . ?
C12 C13 1.486(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.388(5) . ?
C14 C15 1.386(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.497(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.523(4) . ?
C19 C20 1.528(4) . ?
C19 H19 1.0000 . ?
C20 C21 1.534(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.539(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23 1.0000 . ?
C24 C25 1.497(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.389(4) . ?
C26 C27 1.381(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.518(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.519(5) . ?
C31 C32 1.531(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.547(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.549(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.535(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35 1.0000 . ?
C43 C44 1.519(5) . ?
C43 C47 1.565(4) . ?
C43 H43 1.0000 . ?
C44 C45 1.540(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.519(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.525(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
N1A O3A 1.225(8) . ?
N1A O1A 1.236(8) . ?
N1A O2A 1.275(7) . ?
N1X O3X 1.225(8) . ?
N1X O1X 1.236(8) . ?
N1X O2X 1.275(7) . ?
N2A O5A 1.214(10) . ?
N2A O6A 1.250(9) . ?
N2A O4A 1.287(8) . ?
N2X O5X 1.214(10) . ?
N2X O6X 1.250(9) . ?
N2X O4X 1.287(8) . ?
N3A O8A 1.228(8) . ?
N3A O7A 1.231(8) . ?
N3A O9A 1.267(9) . ?
N3X O8X 1.228(8) . ?
N3X O7X 1.231(8) . ?
N3X O9X 1.268(9) . ?
N4A O11A 1.234(5) . ?
N4A O10A 1.245(5) . ?
N4A O12A 1.275(7) . ?
N4X O11X 1.234(6) . ?
N4X O10X 1.245(5) . ?
N4X O12X 1.276(7) . ?
N5A O14A 1.244(16) . ?
N5A O15A 1.249(8) . ?
N5A O13A 1.253(18) . ?
N5X O15X 1.237(10) . ?
N5X O14X 1.238(13) . ?
N5X O13X 1.269(15) . ?
N5Y O14Y 1.244(16) . ?
N5Y O15Y 1.249(8) . ?
N5Y O13Y 1.253(18) . ?
O1W H1WA 0.8125 . ?
O1W H1WB 0.8386 . ?
O2W O2M 0.85(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
O1 H1A N2A 0.84 2.39 3.214(7) 168.8 .
O1 H1A O4A 0.84 1.94 2.737(15) 158.6 .
O1 H1A O5A 0.84 2.64 3.363(8) 144.3 .
O1 H1A N2X 0.84 2.58 3.405(9) 167.5 .
O1 H1A O4X 0.84 1.99 2.79(2) 158.2 .
O1 H1B N4A 0.84 2.59 3.413(7) 168.7 2_766
O1 H1B O11A 0.84 1.90 2.698(7) 157.6 2_766
O1 H1B O10X 0.84 2.20 2.960(12) 150.1 2_766
O1 H1B O11X 0.84 2.63 3.414(12) 156.2 2_766
O2 H2 O12A 0.840(2) 2.13(2) 2.873(5) 147(3) .
O2 H2 O12X 0.840(2) 2.214(14) 3.026(9) 163(3) .
N2 H2A O7A 1.00 2.24 3.008(9) 132.2 .
N2 H2A O9A 1.00 2.21 3.156(15) 157.8 .
N2 H2A O7X 1.00 2.51 3.344(18) 140.7 .
N2 H2A O9X 1.00 2.17 3.06(3) 147.1 .
N3 H3 O1A 1.00 2.00 2.830(7) 139.1 .
N3 H3 O1X 1.00 2.13 3.009(9) 145.4 .
N5 H5 O12A 1.00 2.15 2.987(6) 140.6 .
N5 H5 O11X 1.00 2.22 3.158(12) 156.2 .
N6 H6 O2A 1.000(2) 2.10(2) 3.023(8) 153(3) .
N6 H6 O2X 1.000(2) 2.02(2) 2.923(9) 149(3) .
N8 H8 N5A 1.00 2.54 3.506(10) 161.1 .
N8 H8 O13A 1.00 2.50 3.268(8) 133.6 .
N8 H8 O14A 1.00 1.92 2.898(14) 163.9 .
N8 H8 N5X 1.00 2.40 3.322(10) 153.0 .
N8 H8 O13X 1.00 1.98 2.920(15) 155.8 .
N8 H8 O14X 1.00 2.49 3.157(8) 123.8 .
N8 H8 O13Y 1.00 2.15 3.11(3) 159.9 .
N8 H8 O14Y 1.00 2.37 3.225(16) 143.1 .
N9 H9 N1A 1.00 2.41 3.407(10) 178.7 .
N9 H9 O2A 1.00 1.84 2.749(9) 149.7 .
N9 H9 O3A 1.00 2.32 3.22(3) 148.7 .
N11 H11N O4W 1.00 2.07 3.044(10) 163.7 .
C36 H36B O2A 0.99 2.42 3.307(8) 149.0 2_655
C38 H38 O1A 0.95 2.49 3.372(12) 154.6 2_655
C42 H42B O6W 0.99 2.56 3.30(3) 132.2 .
N11X H11X O14X 1.00 2.43 3.263(9) 140.9 .
N12 H12 O10A 1.00 2.33 3.125(8) 135.9 2_666
N12 H12 O12A 1.00 2.17 3.002(6) 139.4 2_666
N12 H12 N4X 1.00 2.54 3.417(16) 146.4 2_666
N12 H12 O12X 1.00 1.99 2.942(9) 157.6 2_666
C2 H2B O15A 0.95 2.45 3.347(10) 157.7 2_666
C3 H3A O7A 0.95 2.40 3.241(10) 147.1 2_776
C3 H3A O7X 0.95 2.49 3.363(16) 153.4 2_776
C4 H4 O14X 0.95 2.46 3.392(9) 165.8 1_665
C6 H6A O15A 0.99 2.53 3.383(11) 144.3 1_665
C6 H6A O15X 0.99 2.35 3.295(8) 160.0 1_665
C6 H6A O15Y 0.99 2.43 3.33(3) 150.6 1_665
C6 H6B O4X 0.99 2.38 3.341(11) 162.3 .
C8 H8B O6A 0.99 2.57 3.416(8) 143.8 2_765
C9 H9B O9A 0.99 2.43 3.318(11) 148.3 .
C9 H9B O9X 0.99 2.36 3.19(2) 140.2 .
C12 H12A O1X 0.99 2.59 3.231(10) 122.1 .
C12 H12B N2A 0.99 2.68 3.405(8) 130.5 2_765
C12 H12B O5A 0.99 2.59 3.449(8) 145.1 2_765
C15 H15 O13A 0.95 2.40 3.227(8) 144.8 2_655
C15 H15 O14Y 0.95 2.18 3.040(16) 149.9 2_655
C18 H18A O14A 0.99 2.40 3.342(13) 157.9 1_655
C18 H18A O13Y 0.99 2.34 3.31(3) 164.2 1_655
C18 H18B O10A 0.99 2.45 3.234(7) 135.3 2_766
C18 H18B O10X 0.99 2.41 3.205(11) 136.9 2_766
C20 H20A O11X 0.99 2.57 3.410(11) 142.6 .
C20 H20B O13Y 0.99 2.51 3.43(3) 153.9 1_655
C22 H22A O4W 0.99 2.60 3.556(10) 161.4 .
C23 H23 O12A 1.00 2.59 3.384(6) 136.1 .
C23 H23 O12X 1.00 2.50 3.395(8) 148.5 .
C26 H26 O2 0.95 2.40 3.323(4) 163.4 .
C27 H27 O1W 0.95 2.46 3.338(5) 153.5 .
C28 H28 O6A 0.95 2.46 3.346(7) 155.6 1_455
C28 H28 O6X 0.95 2.52 3.399(9) 154.5 1_455
C31 H31 O3A 1.00 2.49 3.36(2) 145.1 .
C32 H32B O14Y 0.99 2.56 3.384(16) 141.2 .
C34 H34B O3X 0.99 2.60 3.32(2) 130.1 .
C45 H45B O12X 0.99 2.50 3.363(10) 145.6 2_666
C46 H46A O2 0.99 2.51 3.287(4) 135.6 2_666
C47 H47 O7A 1.00 2.58 3.340(13) 133.2 2_666
C47 H47 O7X 1.00 2.57 3.336(19) 133.1 2_666
C48 H48A O10A 0.99 2.62 3.174(9) 115.3 2_666
C48 H48A O11A 0.99 2.51 3.311(6) 137.7 1_455
C48 H48A O11X 0.99 2.40 3.309(10) 152.0 1_455
C48 H48B O13X 0.99 2.37 3.325(13) 162.5 .
C48 H48B O13Y 0.99 2.43 3.35(3) 154.4 .
C38Y H38Y O1W 0.95 2.62 3.437(14) 144.2 1_545
O1W H1WA O2W 0.81 1.72 2.527(15) 170.8 1_455
O1W H1WA O2M 0.81 2.40 3.17(3) 160.0 1_455
O1W H1WB O9A 0.84 2.21 2.929(15) 143.1 .
O1W H1WB O9X 0.84 2.16 2.79(3) 132.2 .
O1W H1WB O8X 0.84 2.42 3.168(16) 148.4 .
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
N12 Cu1 O2 Cu2 -145.01(12) 2_666 . . . ?
N2 Cu1 O2 Cu2 63.36(14) . . . . ?
O1 Cu1 O2 Cu2 -24.04(12) . . . . ?
C35 N9 C36 C37 -78.3(5) . . . . ?
Cu3 N9 C36 C37 34.0(5) . . . . ?
C41 N10 C37 C38 2.4(15) . . . . ?
Cu3 N10 C37 C38 -174.5(8) . . . . ?
C41 N10 C37 C36 -178.5(8) . . . . ?
Cu3 N10 C37 C36 4.7(10) . . . . ?
N9 C36 C37 N10 -25.7(8) . . . . ?
N9 C36 C37 C38 153.4(9) . . . . ?
N10 C37 C38 C39 -3.4(16) . . . . ?
C36 C37 C38 C39 177.5(10) . . . . ?
C37 C38 C39 C40 2.1(19) . . . . ?
C38 C39 C40 C41 0(2) . . . . ?
C37 N10 C41 C40 0.1(15) . . . . ?
Cu3 N10 C41 C40 177.1(8) . . . . ?
C37 N10 C41 C42 -179.4(8) . . . . ?
Cu3 N10 C41 C42 -2.4(11) . . . . ?
C39 C40 C41 N10 -1.3(17) . . . . ?
C39 C40 C41 C42 178.1(11) . . . . ?
C43 N11 C42 C41 172.7(6) . . . . ?
Cu3 N11 C42 C41 24.6(8) . . . . ?
N10 C41 C42 N11 -16.3(12) . . . . ?
C40 C41 C42 N11 164.2(10) . . . . ?
C35 N9 C36X C37X -109.9(6) . . . . ?
Cu3 N9 C36X C37X 2.4(7) . . . . ?
C41X N10X C37X C38X -1.1(19) . . . . ?
Cu3 N10X C37X C38X -179.4(10) . . . . ?
C41X N10X C37X C36X 179.9(11) . . . . ?
Cu3 N10X C37X C36X 1.6(14) . . . . ?
N9 C36X C37X N10X -2.7(12) . . . . ?
N9 C36X C37X C38X 178.5(12) . . . . ?
N10X C37X C38X C39X 2(2) . . . . ?
C36X C37X C38X C39X -178.7(14) . . . . ?
C37X C38X C39X C40X -4(3) . . . . ?
C38X C39X C40X C41X 4(3) . . . . ?
C37X N10X C41X C40X 1(2) . . . . ?
Cu3 N10X C41X C40X 179.8(12) . . . . ?
C37X N10X C41X C42X 177.8(11) . . . . ?
Cu3 N10X C41X C42X -3.9(15) . . . . ?
C39X C40X C41X N10X -3(2) . . . . ?
C39X C40X C41X C42X -179.1(14) . . . . ?
C43 N11X C42X C41X -176.3(7) . . . . ?
Cu3 N11X C42X C41X -27.1(10) . . . . ?
N10X C41X C42X N11X 21.3(15) . . . . ?
C40X C41X C42X N11X -162.3(13) . . . . ?
C35 N9 C36Y C37Y -97.4(8) . . . . ?
Cu3 N9 C36Y C37Y 15.0(8) . . . . ?
C41Y N10Y C37Y C38Y 0(3) . . . . ?
Cu3 N10Y C37Y C38Y -176.6(16) . . . . ?
C41Y N10Y C37Y C36Y 175.5(16) . . . . ?
Cu3 N10Y C37Y C36Y -0.9(18) . . . . ?
N9 C36Y C37Y N10Y -9.9(15) . . . . ?
N9 C36Y C37Y C38Y 165.6(17) . . . . ?
N10Y C37Y C38Y C39Y -4(3) . . . . ?
C36Y C37Y C38Y C39Y -179(2) . . . . ?
C37Y C38Y C39Y C40Y 7(4) . . . . ?
C38Y C39Y C40Y C41Y -7(4) . . . . ?
C37Y N10Y C41Y C40Y 0(3) . . . . ?
Cu3 N10Y C41Y C40Y 176.8(18) . . . . ?
C37Y N10Y C41Y C42Y 179.0(16) . . . . ?
Cu3 N10Y C41Y C42Y -5(2) . . . . ?
C39Y C40Y C41Y N10Y 3(4) . . . . ?
C39Y C40Y C41Y C42Y -175(2) . . . . ?
C43 N11Y C42Y C41Y 179.4(11) . . . . ?
Cu3 N11Y C42Y C41Y 1.9(17) . . . . ?
N10Y C41Y C42Y N11Y 1(2) . . . . ?
C40Y C41Y C42Y N11Y -179.9(19) . . . . ?
C5 N1 C1 C2 0.0(5) . . . . ?
Cu1 N1 C1 C2 -179.0(3) . . . . ?
C5 N1 C1 C48 -178.2(3) . . . 2_666 ?
Cu1 N1 C1 C48 2.8(4) . . . 2_666 ?
N1 C1 C2 C3 -2.1(5) . . . . ?
C48 C1 C2 C3 175.9(4) 2_666 . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C1 N1 C5 C4 1.9(5) . . . . ?
Cu1 N1 C5 C4 -179.1(3) . . . . ?
C1 N1 C5 C6 -179.2(3) . . . . ?
Cu1 N1 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 N1 -1.6(7) . . . . ?
C3 C4 C5 C6 179.6(4) . . . . ?
C7 N2 C6 C5 -167.7(3) . . . . ?
Cu1 N2 C6 C5 -30.6(3) . . . . ?
N1 C5 C6 N2 22.3(4) . . . . ?
C4 C5 C6 N2 -158.9(4) . . . . ?
C6 N2 C7 C8 -63.2(4) . . . . ?
Cu1 N2 C7 C8 169.3(2) . . . . ?
C6 N2 C7 C11 179.7(3) . . . . ?
Cu1 N2 C7 C11 52.1(4) . . . . ?
N2 C7 C8 C9 -96.0(4) . . . . ?
C11 C7 C8 C9 24.6(4) . . . . ?
C7 C8 C9 C10 -40.6(4) . . . . ?
C8 C9 C10 C11 40.4(4) . . . . ?
C12 N3 C11 C10 56.9(4) . . . . ?
Cu2 N3 C11 C10 -172.9(2) . . . . ?
C12 N3 C11 C7 -64.6(3) . . . . ?
Cu2 N3 C11 C7 65.7(3) . . . . ?
C9 C10 C11 N3 -149.4(3) . . . . ?
C9 C10 C11 C7 -24.9(4) . . . . ?
N2 C7 C11 N3 -111.1(3) . . . . ?
C8 C7 C11 N3 126.5(3) . . . . ?
N2 C7 C11 C10 123.0(3) . . . . ?
C8 C7 C11 C10 0.5(4) . . . . ?
C11 N3 C12 C13 148.3(3) . . . . ?
Cu2 N3 C12 C13 15.0(4) . . . . ?
C17 N4 C13 C14 3.4(5) . . . . ?
Cu2 N4 C13 C14 -171.3(3) . . . . ?
C17 N4 C13 C12 -173.4(3) . . . . ?
Cu2 N4 C13 C12 11.9(4) . . . . ?
N3 C12 C13 N4 -17.4(4) . . . . ?
N3 C12 C13 C14 166.0(3) . . . . ?
N4 C13 C14 C15 -1.0(5) . . . . ?
C12 C13 C14 C15 175.4(3) . . . . ?
C13 C14 C15 C16 -1.5(5) . . . . ?
C14 C15 C16 C17 1.8(5) . . . . ?
C13 N4 C17 C16 -3.2(5) . . . . ?
Cu2 N4 C17 C16 171.6(2) . . . . ?
C13 N4 C17 C18 176.1(3) . . . . ?
Cu2 N4 C17 C18 -9.1(3) . . . . ?
C15 C16 C17 N4 0.5(5) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C19 N5 C18 C17 80.3(3) . . . . ?
Cu2 N5 C18 C17 -41.1(3) . . . . ?
N4 C17 C18 N5 34.8(3) . . . . ?
C16 C17 C18 N5 -146.0(3) . . . . ?
C18 N5 C19 C23 -174.3(2) . . . . ?
Cu2 N5 C19 C23 -58.3(3) . . . . ?
C18 N5 C19 C20 67.2(3) . . . . ?
Cu2 N5 C19 C20 -176.8(2) . . . . ?
N5 C19 C20 C21 161.5(3) . . . . ?
C23 C19 C20 C21 36.7(4) . . . . ?
C19 C20 C21 C22 -15.3(4) . . . . ?
C20 C21 C22 C23 -11.7(4) . . . . ?
C24 N6 C23 C19 -179.3(2) . . . . ?
C24 N6 C23 C22 62.8(3) . . . . ?
N5 C19 C23 N6 64.8(3) . . . . ?
C20 C19 C23 N6 -169.9(3) . . . . ?
N5 C19 C23 C22 -168.9(2) . . . . ?
C20 C19 C23 C22 -43.5(3) . . . . ?
C21 C22 C23 N6 157.8(3) . . . . ?
C21 C22 C23 C19 34.2(4) . . . . ?
C23 N6 C24 C25 176.8(3) . . . . ?
C29 N7 C25 C26 -1.4(4) . . . . ?
Cu3 N7 C25 C26 174.2(2) . . . . ?
C29 N7 C25 C24 174.2(3) . . . . ?
Cu3 N7 C25 C24 -10.1(3) . . . . ?
N6 C24 C25 N7 134.9(3) . . . . ?
N6 C24 C25 C26 -49.5(4) . . . . ?
N7 C25 C26 C27 1.5(5) . . . . ?
C24 C25 C26 C27 -173.9(3) . . . . ?
C25 C26 C27 C28 -0.7(5) . . . . ?
C26 C27 C28 C29 -0.1(5) . . . . ?
C25 N7 C29 C28 0.5(4) . . . . ?
Cu3 N7 C29 C28 -175.4(2) . . . . ?
C25 N7 C29 C30 -177.5(2) . . . . ?
Cu3 N7 C29 C30 6.6(3) . . . . ?
C27 C28 C29 N7 0.2(5) . . . . ?
C27 C28 C29 C30 178.1(3) . . . . ?
C31 N8 C30 C29 -79.2(3) . . . . ?
Cu3 N8 C30 C29 34.1(3) . . . . ?
N7 C29 C30 N8 -28.3(4) . . . . ?
C28 C29 C30 N8 153.7(3) . . . . ?
C30 N8 C31 C35 150.2(3) . . . . ?
Cu3 N8 C31 C35 33.6(3) . . . . ?
C30 N8 C31 C32 -92.1(3) . . . . ?
Cu3 N8 C31 C32 151.3(3) . . . . ?
N8 C31 C32 C33 -165.2(3) . . . . ?
C35 C31 C32 C33 -43.3(3) . . . . ?
C31 C32 C33 C34 27.5(4) . . . . ?
C32 C33 C34 C35 -1.5(4) . . . . ?
C36Y N9 C35 C31 172.5(3) . . . . ?
C36X N9 C35 C31 172.5(3) . . . . ?
C36 N9 C35 C31 172.5(3) . . . . ?
Cu3 N9 C35 C31 54.6(3) . . . . ?
C36Y N9 C35 C34 -69.8(4) . . . . ?
C36X N9 C35 C34 -69.8(4) . . . . ?
C36 N9 C35 C34 -69.8(4) . . . . ?
Cu3 N9 C35 C34 172.3(3) . . . . ?
N8 C31 C35 N9 -63.5(3) . . . . ?
C32 C31 C35 N9 168.9(3) . . . . ?
N8 C31 C35 C34 170.9(3) . . . . ?
C32 C31 C35 C34 43.3(3) . . . . ?
C33 C34 C35 N9 -145.4(3) . . . . ?
C33 C34 C35 C31 -25.5(4) . . . . ?
C42Y N11Y C43 C44 117.0(11) . . . . ?
Cu3 N11Y C43 C44 -65.8(4) . . . . ?
C42Y N11Y C43 C47 -3.2(11) . . . . ?
Cu3 N11Y C43 C47 174.1(2) . . . . ?
C42 N11 C43 C44 151.2(6) . . . . ?
Cu3 N11 C43 C44 -65.8(4) . . . . ?
C42 N11 C43 C47 31.1(6) . . . . ?
Cu3 N11 C43 C47 174.1(2) . . . . ?
C42X N11X C43 C44 79.6(6) . . . . ?
Cu3 N11X C43 C44 -65.8(4) . . . . ?
C42X N11X C43 C47 -40.5(7) . . . . ?
Cu3 N11X C43 C47 174.1(2) . . . . ?
N11Y C43 C44 C45 -119.0(4) . . . . ?
N11 C43 C44 C45 -119.0(4) . . . . ?
N11X C43 C44 C45 -119.0(4) . . . . ?
C47 C43 C44 C45 6.3(5) . . . . ?
C43 C44 C45 C46 18.1(5) . . . . ?
C44 C45 C46 C47 -35.9(4) . . . . ?
C48 N12 C47 C46 -172.5(3) . . . . ?
Cu1 N12 C47 C46 -54.6(3) 2_666 . . . ?
C48 N12 C47 C43 73.0(3) . . . . ?
Cu1 N12 C47 C43 -169.05(19) 2_666 . . . ?
C45 C46 C47 N12 -79.8(3) . . . . ?
C45 C46 C47 C43 39.5(3) . . . . ?
N11Y C43 C47 N12 -144.3(3) . . . . ?
N11 C43 C47 N12 -144.3(3) . . . . ?
N11X C43 C47 N12 -144.3(3) . . . . ?
C44 C43 C47 N12 91.5(4) . . . . ?
N11Y C43 C47 C46 96.1(3) . . . . ?
N11 C43 C47 C46 96.1(3) . . . . ?
N11X C43 C47 C46 96.1(3) . . . . ?
C44 C43 C47 C46 -28.1(4) . . . . ?
C47 N12 C48 C1 86.3(3) . . . 2_666 ?
Cu1 N12 C48 C1 -35.1(3) 2_666 . . 2_666 ?
