# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1422982'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-27 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_audit_creation_method           'CrystalStructure 4.1'
_chemical_formula_sum            'C158 H179 Cl6 Cu3 N25 O10'
_chemical_formula_moiety         'C158 H179 Cl6 Cu3 N25 O10'
_chemical_formula_weight         2991.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_Int_Tables_number      85
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-Y,+X,+Z
3 1/2-X,1/2-Y,+Z
4 +Y,1/2-X,+Z
5 -X,-Y,-Z
6 1/2+Y,-X,-Z
7 1/2+X,1/2+Y,-Z
8 -Y,1/2+X,-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.3153(19)
_cell_length_b                   16.3153(19)
_cell_length_c                   30.680(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     8167(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16152
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      31.43
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3142.00
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.968

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            113821
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Six chloride ions and ten water molecules per three Cu ions are disordered. They have been located on a difference electron density map and refined as anisotropically at occupancies as follows: Cl(4A), 0.40; Cl(5B), 0.30; Cl(6), 0.75; Cl(7), 0.25; Cl(8); 0.25; O(1), 0.50, O(2); 0.50, O(3), 0.20; O(4), 0.35; O(5), 0.75; O(6A), 0.14; O(7B); 0.12. Refinement of F² against ALL reflect ions. Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F². R-factor (gt) are based on F. The threshold expression of F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             7948
_reflns_number_gt                7211
_reflns_threshold_expression     F²>2.0ω(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.1521
_refine_ls_number_restraints     31
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7948
_refine_ls_number_parameters     513
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[ω²(Fo²)+(0.0172P)²+28.7512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.2500 -0.00152(3) 0.02927(19) Uani 1.0 2 d . . .
Cu2 Cu 0.2500 0.2500 0.25625(3) 0.0410(3) Uani 1.0 2 d . . .
Cu3 Cu 0.2500 0.2500 0.42107(3) 0.0465(3) Uani 1.0 2 d . . .
Cl1 Cl 0.2500 0.2500 0.08097(7) 0.0519(5) Uani 1.0 2 d . . .
Cl2 Cl 0.2500 0.2500 0.33945(6) 0.0488(5) Uani 1.0 2 d . . .
Cl3 Cl -0.2500 0.2500 0.0000 0.0341(4) Uani 1.0 2 d . . .
Cl4A Cl -0.2500 0.2500 0.5000 0.053(6) Uani 0.4000 2 d . . .
Cl5B Cl -0.2500 0.2500 0.5185(5) 0.055(4) Uani 0.3000 4 d . . .
Cl6 Cl 0.2500 0.2500 -0.18124(17) 0.1129(16) Uani 0.7500 2 d . . .
Cl7 Cl 0.1244(5) 0.1340(5) -0.22697(18) 0.095(2) Uani 0.2500 8 d . . .
Cl8 Cl 0.2500 0.2500 0.7138(5) 0.124(6) Uani 0.2500 2 d . . .
O1 O 0.3906(5) 0.3133(5) 0.1358(3) 0.075(2) Uani 0.5000 8 d . . .
O2 O 0.1191(5) 0.3759(7) 0.6810(3) 0.097(3) Uani 0.5000 8 d . . .
O3 O -0.1704(17) 0.2662(13) 0.6208(8) 0.108(8) Uani 0.2000 8 d . . .
O4 O -0.0107(10) 0.2561(9) -0.2404(5) 0.111(5) Uani 0.3500 8 d . . .
O5 O 0.0153(5) 0.2507(4) 0.6535(3) 0.113(3) Uani 0.7500 8 d . . .
O6A O -0.181(3) 0.228(2) 0.7213(14) 0.123(11) Uani 0.1400 8 d . . .
O7B O -0.2500 0.2500 0.712(2) 0.122(11) Uani 0.1200 4 d . . .
N1 N 0.13005(17) 0.27314(17) -0.00832(10) 0.0339(7) Uani 1.0 8 d . . .
N2 N 0.00331(16) 0.31103(17) 0.00920(9) 0.0306(6) Uani 1.0 8 d . . .
N3 N 0.1697(2) 0.3438(2) 0.24997(10) 0.0434(8) Uani 1.0 8 d . . .
N4 N 0.0523(2) 0.4050(2) 0.23338(10) 0.0427(8) Uani 1.0 8 d . . .
N5 N 0.1282(3) 0.2517(3) 0.43207(10) 0.0493(9) Uani 1.0 8 d . . .
N6 N 0.0136(3) 0.2170(2) 0.46722(11) 0.0483(9) Uani 1.0 8 d . . .
N7 N 0.2500 0.2500 0.5240(3) 0.073(3) Uani 1.0 2 d . . .
C1 C 0.0824(2) 0.3066(2) 0.02183(12) 0.0330(8) Uani 1.0 8 d . . .
C2 C -0.0009(2) 0.2782(2) -0.03241(11) 0.0296(7) Uani 1.0 8 d . . .
C3 C 0.0786(2) 0.2549(2) -0.04318(11) 0.0302(7) Uani 1.0 8 d . . .
C4 C 0.0956(3) 0.2222(3) -0.08417(12) 0.0372(8) Uani 1.0 8 d . . .
C5 C 0.0315(3) 0.2143(3) -0.11275(12) 0.0387(9) Uani 1.0 8 d . . .
C6 C -0.0488(3) 0.2365(3) -0.10100(12) 0.0387(9) Uani 1.0 8 d . . .
C7 C -0.0666(2) 0.2683(2) -0.06056(11) 0.0322(8) Uani 1.0 8 d . . .
C8 C -0.0654(2) 0.3504(3) 0.03236(11) 0.0341(8) Uani 1.0 8 d . . .
C9 C -0.0484(2) 0.3654(3) 0.07989(11) 0.0317(8) Uani 1.0 8 d . . .
C10 C -0.0232(2) 0.4426(2) 0.09395(11) 0.0317(8) Uani 1.0 8 d . . .
C11 C -0.0168(2) 0.4588(3) 0.13829(11) 0.0333(8) Uani 1.0 8 d . . .
C12 C -0.0358(3) 0.3962(3) 0.16809(11) 0.0352(8) Uani 1.0 8 d . . .
C13 C -0.0574(3) 0.3184(3) 0.15434(12) 0.0420(9) Uani 1.0 8 d . . .
C14 C -0.0638(3) 0.3027(3) 0.10934(12) 0.0407(9) Uani 1.0 8 d . . .
C15 C -0.0045(3) 0.5085(3) 0.06107(13) 0.0480(10) Uani 1.0 8 d . . .
C16 C 0.0088(3) 0.5436(3) 0.15430(13) 0.0470(10) Uani 1.0 8 d . . .
C17 C -0.0741(4) 0.2491(3) 0.18545(15) 0.0688(15) Uani 1.0 8 d . . .
C18 C -0.0860(4) 0.2182(3) 0.09377(16) 0.0711(16) Uani 1.0 8 d . . .
C19 C -0.0316(3) 0.4151(3) 0.21642(11) 0.0443(10) Uani 1.0 8 d . . .
C20 C 0.1020(3) 0.3412(3) 0.22643(12) 0.0430(9) Uani 1.0 8 d . . .
C21 C 0.0906(3) 0.4549(3) 0.26380(11) 0.0431(9) Uani 1.0 8 d . . .
C22 C 0.1645(3) 0.4167(3) 0.27388(11) 0.0426(9) Uani 1.0 8 d . . .
C23 C 0.2181(3) 0.4521(3) 0.30375(12) 0.0512(11) Uani 1.0 8 d . . .
C24 C 0.1947(4) 0.5250(3) 0.32201(14) 0.0598(13) Uani 1.0 8 d . . .
C25 C 0.1208(4) 0.5630(3) 0.31152(15) 0.0635(13) Uani 1.0 8 d . . .
C26 C 0.0663(3) 0.5291(3) 0.28207(13) 0.0541(11) Uani 1.0 8 d . . .
C27 C 0.0942(3) 0.2039(3) 0.46185(13) 0.0508(11) Uani 1.0 8 d . . .
C28 C -0.0079(3) 0.2789(3) 0.43807(13) 0.0493(10) Uani 1.0 8 d . . .
C29 C 0.0640(3) 0.3001(3) 0.41647(13) 0.0492(10) Uani 1.0 8 d . . .
C30 C 0.0638(4) 0.3621(3) 0.38493(13) 0.0598(13) Uani 1.0 8 d . . .
C31 C -0.0109(4) 0.3982(3) 0.37629(15) 0.0691(15) Uani 1.0 8 d . . .
C32 C -0.0825(4) 0.3752(3) 0.39743(16) 0.0702(15) Uani 1.0 8 d . . .
C33 C -0.0836(4) 0.3152(3) 0.42913(15) 0.0584(12) Uani 1.0 8 d . . .
C34 C -0.0388(3) 0.1739(3) 0.49844(15) 0.0538(11) Uani 1.0 8 d . . .
C35 C -0.0182(3) 0.0835(3) 0.49952(13) 0.0451(10) Uani 1.0 8 d . . .
C36 C 0.0370(3) 0.0525(3) 0.53090(13) 0.0467(10) Uani 1.0 8 d . . .
C37 C 0.0789(4) 0.1078(3) 0.56366(15) 0.0606(12) Uani 1.0 8 d . . .
C38 C -0.0535(3) 0.0318(3) 0.46892(13) 0.0470(10) Uani 1.0 8 d . . .
C39 C -0.1097(4) 0.0672(4) 0.43439(16) 0.0693(14) Uani 1.0 8 d . . .
C40 C 0.2500 0.2500 0.5611(4) 0.067(3) Uani 1.0 2 d . . .
C41 C 0.2500 0.2500 0.6091(4) 0.109(5) Uani 1.0 2 d . . .
H1 H 0.1018 0.3254 0.0493 0.0396 Uiso 1.0 8 calc R . .
H4 H 0.1495 0.2061 -0.0920 0.0446 Uiso 1.0 8 calc R . .
H5 H 0.0415 0.1933 -0.1411 0.0464 Uiso 1.0 8 calc R . .
H6 H -0.0919 0.2294 -0.1215 0.0465 Uiso 1.0 8 calc R . .
H7 H -0.1209 0.2827 -0.0524 0.0387 Uiso 1.0 8 calc R . .
H8A H -0.1146 0.3152 0.0297 0.0409 Uiso 1.0 8 calc R . .
H8B H -0.0779 0.4034 0.0181 0.0409 Uiso 1.0 8 calc R . .
H15A H 0.0177 0.4834 0.0346 0.0576 Uiso 1.0 8 calc R . .
H15B H 0.0358 0.5466 0.0733 0.0576 Uiso 1.0 8 calc R . .
H15C H -0.0549 0.5383 0.0540 0.0576 Uiso 1.0 8 calc R . .
H16A H 0.0133 0.5431 0.1862 0.0564 Uiso 1.0 8 calc R . .
H16B H -0.0325 0.5840 0.1455 0.0564 Uiso 1.0 8 calc R . .
H16C H 0.0619 0.5582 0.1416 0.0564 Uiso 1.0 8 calc R . .
H17A H -0.0636 0.2674 0.2154 0.0825 Uiso 1.0 8 calc R . .
H17B H -0.0381 0.2028 0.1785 0.0825 Uiso 1.0 8 calc R . .
H17C H -0.1314 0.2319 0.1827 0.0825 Uiso 1.0 8 calc R . .
H18A H -0.1425 0.2057 0.1023 0.0853 Uiso 1.0 8 calc R . .
H18B H -0.0488 0.1781 0.1069 0.0853 Uiso 1.0 8 calc R . .
H18C H -0.0813 0.2159 0.0619 0.0853 Uiso 1.0 8 calc R . .
H19A H -0.0500 0.4721 0.2215 0.0531 Uiso 1.0 8 calc R . .
H19B H -0.0691 0.3781 0.2324 0.0531 Uiso 1.0 8 calc R . .
H20 H 0.0898 0.2983 0.2065 0.0516 Uiso 1.0 8 calc R . .
H23 H 0.2686 0.4268 0.3111 0.0614 Uiso 1.0 8 calc R . .
H24 H 0.2301 0.5505 0.3425 0.0718 Uiso 1.0 8 calc R . .
H25 H 0.1074 0.6137 0.3250 0.0762 Uiso 1.0 8 calc R . .
H26 H 0.0158 0.5546 0.2748 0.0650 Uiso 1.0 8 calc R . .
H27 H 0.1240 0.1640 0.4779 0.0610 Uiso 1.0 8 calc R . .
H30 H 0.1124 0.3784 0.3703 0.0717 Uiso 1.0 8 calc R . .
H31 H -0.0134 0.4405 0.3551 0.0829 Uiso 1.0 8 calc R . .
H32 H -0.1324 0.4016 0.3898 0.0843 Uiso 1.0 8 calc R . .
H33 H -0.1324 0.2996 0.4439 0.0700 Uiso 1.0 8 calc R . .
H34A H -0.0970 0.1810 0.4901 0.0646 Uiso 1.0 8 calc R . .
H34B H -0.0311 0.1977 0.5279 0.0646 Uiso 1.0 8 calc R . .
H37A H 0.0571 0.0967 0.5928 0.0727 Uiso 1.0 8 calc R . .
H37B H 0.0686 0.1652 0.5560 0.0727 Uiso 1.0 8 calc R . .
H37C H 0.1380 0.0973 0.5633 0.0727 Uiso 1.0 8 calc R . .
H39A H -0.0835 0.1150 0.4210 0.0831 Uiso 1.0 8 calc R . .
H39B H -0.1616 0.0837 0.4478 0.0831 Uiso 1.0 8 calc R . .
H39C H -0.1202 0.0257 0.4120 0.0831 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 Cl1 2.531(3) yes . .
Cu1 N1 2.004(3) yes . .
Cu1 N1 2.004(3) yes . 2_555
Cu1 N1 2.004(3) yes . 3_555
Cu1 N1 2.004(3) yes . 4_555
Cu2 Cl2 2.553(2) yes . .
Cu2 N3 2.023(4) yes . .
Cu2 N3 2.023(4) yes . 2_555
Cu2 N3 2.023(4) yes . 3_555
Cu2 N3 2.023(4) yes . 4_555
Cu3 Cl2 2.504(2) yes . .
Cu3 N5 2.015(4) yes . .
Cu3 N5 2.015(4) yes . 2_555
Cu3 N5 2.015(4) yes . 3_555
Cu3 N5 2.015(4) yes . 4_555
Cl5B Cl5B 1.14(3) yes . 6_456
N1 C1 1.326(5) yes . .
N1 C3 1.391(5) yes . .
N2 C1 1.350(5) yes . .
N2 C2 1.386(5) yes . .
N2 C8 1.475(5) yes . .
N3 C20 1.321(6) yes . .
N3 C22 1.399(5) yes . .
N4 C19 1.473(6) yes . .
N4 C20 1.337(6) yes . .
N4 C21 1.387(5) yes . .
N5 C27 1.325(6) yes . .
N5 C29 1.395(6) yes . .
N6 C27 1.342(6) yes . .
N6 C28 1.394(6) yes . .
N6 C34 1.464(6) yes . .
N7 C40 1.138(16) yes . .
C2 C3 1.393(5) yes . .
C2 C7 1.385(5) yes . .
C3 C4 1.393(5) yes . .
C4 C5 1.370(6) yes . .
C5 C6 1.406(6) yes . .
C6 C7 1.376(5) yes . .
C8 C9 1.505(5) yes . .
C9 C10 1.393(5) yes . .
C9 C14 1.388(5) yes . .
C10 C11 1.390(5) yes . .
C10 C15 1.505(6) yes . .
C11 C12 1.406(5) yes . .
C11 C16 1.526(6) yes . .
C12 C13 1.383(6) yes . .
C12 C19 1.516(5) yes . .
C13 C14 1.408(6) yes . .
C13 C17 1.504(7) yes . .
C14 C18 1.503(6) yes . .
C21 C22 1.393(6) yes . .
C21 C26 1.391(6) yes . .
C22 C23 1.392(6) yes . .
C23 C24 1.369(7) yes . .
C24 C25 1.394(8) yes . .
C25 C26 1.383(7) yes . .
C28 C29 1.391(7) yes . .
C28 C33 1.397(7) yes . .
C29 C30 1.400(6) yes . .
C30 C31 1.379(9) yes . .
C31 C32 1.389(9) yes . .
C32 C33 1.380(7) yes . .
C34 C35 1.512(6) yes . .
C35 C36 1.411(6) yes . .
C35 C38 1.388(6) yes . .
C36 C37 1.513(7) yes . .
C36 C38 1.403(7) yes . 5_556
C38 C39 1.515(7) yes . .
C40 C41 1.473(18) yes . .
C1 H1 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8A 0.990 no . .
C8 H8B 0.990 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.990 no . .
C19 H19B 0.990 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.990 no . .
C34 H34B 0.990 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C39 H39A 0.980 no . .
C39 H39B 0.980 no . .
C39 H39C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3

Cl1 Cu1 N1 95.98(10) yes . . .
Cl1 Cu1 N1 95.98(10) yes . . 2_555
Cl1 Cu1 N1 95.98(10) yes . . 3_555
Cl1 Cu1 N1 95.98(10) yes . . 4_555
N1 Cu1 N1 89.38(12) yes . . 2_555
N1 Cu1 N1 168.05(14) yes . . 3_555
N1 Cu1 N1 89.38(12) yes . . 4_555
N1 Cu1 N1 89.38(12) yes 2_555 . 3_555
N1 Cu1 N1 168.05(14) yes 2_555 . 4_555
N1 Cu1 N1 89.38(12) yes 3_555 . 4_555
Cl2 Cu2 N3 95.46(9) yes . . .
Cl2 Cu2 N3 95.46(9) yes . . 2_555
Cl2 Cu2 N3 95.46(9) yes . . 3_555
Cl2 Cu2 N3 95.46(9) yes . . 4_555
N3 Cu2 N3 89.48(14) yes . . 2_555
N3 Cu2 N3 169.07(14) yes . . 3_555
N3 Cu2 N3 89.48(14) yes . . 4_555
N3 Cu2 N3 89.48(14) yes 2_555 . 3_555
N3 Cu2 N3 169.07(14) yes 2_555 . 4_555
N3 Cu2 N3 89.48(14) yes 3_555 . 4_555
Cl2 Cu3 N5 99.64(10) yes . . .
Cl2 Cu3 N5 99.64(10) yes . . 2_555
Cl2 Cu3 N5 99.64(10) yes . . 3_555
Cl2 Cu3 N5 99.64(10) yes . . 4_555
N5 Cu3 N5 88.39(15) yes . . 2_555
N5 Cu3 N5 160.72(14) yes . . 3_555
N5 Cu3 N5 88.39(15) yes . . 4_555
N5 Cu3 N5 88.39(15) yes 2_555 . 3_555
N5 Cu3 N5 160.72(14) yes 2_555 . 4_555
N5 Cu3 N5 88.39(15) yes 3_555 . 4_555
Cu2 Cl2 Cu3 180.000 yes . . .
Cu1 N1 C1 125.3(3) yes . . .
Cu1 N1 C3 128.9(3) yes . . .
C1 N1 C3 105.7(3) yes . . .
C1 N2 C2 107.0(3) yes . . .
C1 N2 C8 127.7(3) yes . . .
C2 N2 C8 125.0(3) yes . . .
Cu2 N3 C20 124.7(3) yes . . .
Cu2 N3 C22 129.2(3) yes . . .
C20 N3 C22 105.2(4) yes . . .
C19 N4 C20 126.4(4) yes . . .
C19 N4 C21 126.2(4) yes . . .
C20 N4 C21 106.9(4) yes . . .
Cu3 N5 C27 121.4(3) yes . . .
Cu3 N5 C29 133.7(3) yes . . .
C27 N5 C29 104.8(4) yes . . .
C27 N6 C28 106.5(4) yes . . .
C27 N6 C34 125.1(4) yes . . .
C28 N6 C34 128.4(4) yes . . .
N1 C1 N2 112.5(3) yes . . .
N2 C2 C3 106.1(3) yes . . .
N2 C2 C7 131.1(3) yes . . .
C3 C2 C7 122.7(4) yes . . .
N1 C3 C2 108.7(3) yes . . .
N1 C3 C4 131.0(3) yes . . .
C2 C3 C4 120.2(4) yes . . .
C3 C4 C5 117.5(4) yes . . .
C4 C5 C6 121.5(4) yes . . .
C5 C6 C7 121.6(4) yes . . .
C2 C7 C6 116.3(4) yes . . .
N2 C8 C9 113.4(3) yes . . .
C8 C9 C10 120.1(4) yes . . .
C8 C9 C14 118.5(4) yes . . .
C10 C9 C14 121.2(4) yes . . .
C9 C10 C11 119.8(4) yes . . .
C9 C10 C15 119.8(4) yes . . .
C11 C10 C15 120.3(4) yes . . .
C10 C11 C12 118.8(4) yes . . .
C10 C11 C16 120.5(4) yes . . .
C12 C11 C16 120.7(3) yes . . .
C11 C12 C13 121.7(4) yes . . .
C11 C12 C19 118.5(4) yes . . .
C13 C12 C19 119.8(4) yes . . .
C12 C13 C14 119.0(4) yes . . .
C12 C13 C17 122.8(4) yes . . .
C14 C13 C17 118.2(4) yes . . .
C9 C14 C13 119.4(4) yes . . .
C9 C14 C18 120.9(4) yes . . .
C13 C14 C18 119.7(4) yes . . .
N4 C19 C12 111.4(3) yes . . .
N3 C20 N4 113.3(4) yes . . .
N4 C21 C22 106.0(4) yes . . .
N4 C21 C26 130.8(4) yes . . .
C22 C21 C26 123.2(4) yes . . .
N3 C22 C21 108.5(4) yes . . .
N3 C22 C23 131.2(4) yes . . .
C21 C22 C23 120.3(4) yes . . .
C22 C23 C24 117.1(5) yes . . .
C23 C24 C25 122.2(5) yes . . .
C24 C25 C26 122.0(5) yes . . .
C21 C26 C25 115.3(5) yes . . .
N5 C27 N6 113.7(4) yes . . .
N6 C28 C29 105.8(4) yes . . .
N6 C28 C33 131.0(5) yes . . .
C29 C28 C33 123.2(4) yes . . .
N5 C29 C28 109.2(4) yes . . .
N5 C29 C30 130.4(5) yes . . .
C28 C29 C30 120.4(5) yes . . .
C29 C30 C31 116.4(5) yes . . .
C30 C31 C32 122.6(5) yes . . .
C31 C32 C33 122.1(6) yes . . .
C28 C33 C32 115.3(5) yes . . .
N6 C34 C35 110.7(4) yes . . .
C34 C35 C36 120.4(4) yes . . .
C34 C35 C38 119.0(4) yes . . .
C36 C35 C38 120.6(4) yes . . .
C35 C36 C37 121.9(4) yes . . .
C35 C36 C38 118.5(4) yes . . 5_556
C37 C36 C38 119.7(4) yes . . 5_556
C35 C38 C36 120.9(4) yes . . 5_556
C35 C38 C39 119.6(4) yes . . .
C36 C38 C39 119.5(4) yes 5_556 . .
N7 C40 C41 180.000 yes . . .
N1 C1 H1 123.767 no . . .
N2 C1 H1 123.767 no . . .
C3 C4 H4 121.216 no . . .
C5 C4 H4 121.242 no . . .
C4 C5 H5 119.258 no . . .
C6 C5 H5 119.260 no . . .
C5 C6 H6 119.173 no . . .
C7 C6 H6 119.177 no . . .
C2 C7 H7 121.844 no . . .
C6 C7 H7 121.838 no . . .
N2 C8 H8A 108.884 no . . .
N2 C8 H8B 108.875 no . . .
C9 C8 H8A 108.892 no . . .
C9 C8 H8B 108.886 no . . .
H8A C8 H8B 107.714 no . . .
C10 C15 H15A 109.463 no . . .
C10 C15 H15B 109.472 no . . .
C10 C15 H15C 109.476 no . . .
H15A C15 H15B 109.473 no . . .
H15A C15 H15C 109.474 no . . .
H15B C15 H15C 109.470 no . . .
C11 C16 H16A 109.456 no . . .
C11 C16 H16B 109.478 no . . .
C11 C16 H16C 109.468 no . . .
H16A C16 H16B 109.467 no . . .
H16A C16 H16C 109.471 no . . .
H16B C16 H16C 109.487 no . . .
C13 C17 H17A 109.467 no . . .
C13 C17 H17B 109.462 no . . .
C13 C17 H17C 109.460 no . . .
H17A C17 H17B 109.484 no . . .
H17A C17 H17C 109.487 no . . .
H17B C17 H17C 109.468 no . . .
C14 C18 H18A 109.464 no . . .
C14 C18 H18B 109.475 no . . .
C14 C18 H18C 109.471 no . . .
H18A C18 H18B 109.462 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.484 no . . .
N4 C19 H19A 109.345 no . . .
N4 C19 H19B 109.349 no . . .
C12 C19 H19A 109.339 no . . .
C12 C19 H19B 109.345 no . . .
H19A C19 H19B 107.978 no . . .
N3 C20 H20 123.342 no . . .
N4 C20 H20 123.347 no . . .
C22 C23 H23 121.448 no . . .
C24 C23 H23 121.473 no . . .
C23 C24 H24 118.898 no . . .
C25 C24 H24 118.906 no . . .
C24 C25 H25 119.021 no . . .
C26 C25 H25 119.022 no . . .
C21 C26 H26 122.334 no . . .
C25 C26 H26 122.323 no . . .
N5 C27 H27 123.162 no . . .
N6 C27 H27 123.167 no . . .
C29 C30 H30 121.791 no . . .
C31 C30 H30 121.805 no . . .
C30 C31 H31 118.717 no . . .
C32 C31 H31 118.724 no . . .
C31 C32 H32 118.932 no . . .
C33 C32 H32 118.945 no . . .
C28 C33 H33 122.329 no . . .
C32 C33 H33 122.347 no . . .
N6 C34 H34A 109.532 no . . .
N6 C34 H34B 109.513 no . . .
C35 C34 H34A 109.516 no . . .
C35 C34 H34B 109.510 no . . .
H34A C34 H34B 108.070 no . . .
C36 C37 H37A 109.471 no . . .
C36 C37 H37B 109.474 no . . .
C36 C37 H37C 109.463 no . . .
H37A C37 H37B 109.481 no . . .
H37A C37 H37C 109.466 no . . .
H37B C37 H37C 109.472 no . . .
C38 C39 H39A 109.465 no . . .
C38 C39 H39B 109.470 no . . .
C38 C39 H39C 109.468 no . . .
H39A C39 H39B 109.481 no . . .
H39A C39 H39C 109.470 no . . .
H39B C39 H39C 109.472 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4


Cl1 Cu1 N1 C1 21.1(3) no . . . .
Cl1 Cu1 N1 C3 -155.3(2) no . . . .
Cl1 Cu1 N1 C1 21.1(3) no . . 2_555 2_555
Cl1 Cu1 N1 C3 -155.3(2) no . . 2_555 2_555
Cl1 Cu1 N1 C1 21.1(3) no . . 3_555 3_555
Cl1 Cu1 N1 C3 -155.3(2) no . . 3_555 3_555
Cl1 Cu1 N1 C1 21.1(3) no . . 4_555 4_555
Cl1 Cu1 N1 C3 -155.3(2) no . . 4_555 4_555
N1 Cu1 N1 C1 -74.9(3) no . . 2_555 2_555
N1 Cu1 N1 C3 108.7(3) no . . 2_555 2_555
N1 Cu1 N1 C1 117.0(3) no 2_555 . . .
N1 Cu1 N1 C3 -59.4(3) no 2_555 . . .
N1 Cu1 N1 C1 117.0(3) no . . 4_555 4_555
N1 Cu1 N1 C3 -59.4(3) no . . 4_555 4_555
N1 Cu1 N1 C1 -74.9(3) no 4_555 . . .
N1 Cu1 N1 C3 108.7(3) no 4_555 . . .
N1 Cu1 N1 C1 -74.9(3) no 2_555 . 3_555 3_555
N1 Cu1 N1 C3 108.7(3) no 2_555 . 3_555 3_555
N1 Cu1 N1 C1 117.0(3) no 3_555 . 2_555 2_555
N1 Cu1 N1 C3 -59.4(3) no 3_555 . 2_555 2_555
N1 Cu1 N1 C1 -74.9(3) no 3_555 . 4_555 4_555
N1 Cu1 N1 C3 108.7(3) no 3_555 . 4_555 4_555
N1 Cu1 N1 C1 117.0(3) no 4_555 . 3_555 3_555
N1 Cu1 N1 C3 -59.4(3) no 4_555 . 3_555 3_555
Cl2 Cu2 N3 C20 -127.0(3) no . . . .
Cl2 Cu2 N3 C22 40.7(3) no . . . .
Cl2 Cu2 N3 C20 -127.0(3) no . . 2_555 2_555
Cl2 Cu2 N3 C22 40.7(3) no . . 2_555 2_555
Cl2 Cu2 N3 C20 -127.0(3) no . . 3_555 3_555
Cl2 Cu2 N3 C22 40.7(3) no . . 3_555 3_555
Cl2 Cu2 N3 C20 -127.0(3) no . . 4_555 4_555
Cl2 Cu2 N3 C22 40.7(3) no . . 4_555 4_555
N3 Cu2 N3 C20 137.6(3) no . . 2_555 2_555
N3 Cu2 N3 C22 -54.7(3) no . . 2_555 2_555
N3 Cu2 N3 C20 -31.6(3) no 2_555 . . .
N3 Cu2 N3 C22 136.2(3) no 2_555 . . .
N3 Cu2 N3 C20 -31.6(3) no . . 4_555 4_555
N3 Cu2 N3 C22 136.2(3) no . . 4_555 4_555
N3 Cu2 N3 C20 137.6(3) no 4_555 . . .
N3 Cu2 N3 C22 -54.7(3) no 4_555 . . .
N3 Cu2 N3 C20 137.6(3) no 2_555 . 3_555 3_555
N3 Cu2 N3 C22 -54.7(3) no 2_555 . 3_555 3_555
N3 Cu2 N3 C20 -31.6(3) no 3_555 . 2_555 2_555
N3 Cu2 N3 C22 136.2(3) no 3_555 . 2_555 2_555
N3 Cu2 N3 C20 137.6(3) no 3_555 . 4_555 4_555
N3 Cu2 N3 C22 -54.7(3) no 3_555 . 4_555 4_555
N3 Cu2 N3 C20 -31.6(3) no 4_555 . 3_555 3_555
N3 Cu2 N3 C22 136.2(3) no 4_555 . 3_555 3_555
Cl2 Cu3 N5 C27 135.7(3) no . . . .
Cl2 Cu3 N5 C29 -50.0(3) no . . . .
Cl2 Cu3 N5 C27 135.7(3) no . . 2_555 2_555
Cl2 Cu3 N5 C29 -50.0(3) no . . 2_555 2_555
Cl2 Cu3 N5 C27 135.7(3) no . . 3_555 3_555
Cl2 Cu3 N5 C29 -50.0(3) no . . 3_555 3_555
Cl2 Cu3 N5 C27 135.7(3) no . . 4_555 4_555
Cl2 Cu3 N5 C29 -50.0(3) no . . 4_555 4_555
N5 Cu3 N5 C27 -124.8(3) no . . 2_555 2_555
N5 Cu3 N5 C29 49.5(3) no . . 2_555 2_555
N5 Cu3 N5 C27 36.2(3) no 2_555 . . .
N5 Cu3 N5 C29 -149.5(3) no 2_555 . . .
N5 Cu3 N5 C27 36.2(3) no . . 4_555 4_555
N5 Cu3 N5 C29 -149.5(3) no . . 4_555 4_555
N5 Cu3 N5 C27 -124.8(3) no 4_555 . . .
N5 Cu3 N5 C29 49.5(3) no 4_555 . . .
N5 Cu3 N5 C27 -124.8(3) no 2_555 . 3_555 3_555
N5 Cu3 N5 C29 49.5(3) no 2_555 . 3_555 3_555
N5 Cu3 N5 C27 36.2(3) no 3_555 . 2_555 2_555
N5 Cu3 N5 C29 -149.5(3) no 3_555 . 2_555 2_555
N5 Cu3 N5 C27 -124.8(3) no 3_555 . 4_555 4_555
N5 Cu3 N5 C29 49.5(3) no 3_555 . 4_555 4_555
N5 Cu3 N5 C27 36.2(3) no 4_555 . 3_555 3_555
N5 Cu3 N5 C29 -149.5(3) no 4_555 . 3_555 3_555
Cu1 N1 C1 N2 -176.71(18) no . . . .
Cu1 N1 C3 C2 176.57(18) no . . . .
Cu1 N1 C3 C4 -6.0(5) no . . . .
C1 N1 C3 C2 -0.4(4) no . . . .
C1 N1 C3 C4 177.0(3) no . . . .
C3 N1 C1 N2 0.4(4) no . . . .
C1 N2 C2 C3 -0.0(4) no . . . .
C1 N2 C2 C7 -179.4(3) no . . . .
C2 N2 C1 N1 -0.3(4) no . . . .
C1 N2 C8 C9 -18.1(5) no . . . .
C8 N2 C1 N1 -174.4(3) no . . . .
C2 N2 C8 C9 168.7(3) no . . . .
C8 N2 C2 C3 174.4(3) no . . . .
C8 N2 C2 C7 -5.1(6) no . . . .
Cu2 N3 C20 N4 169.0(2) no . . . .
Cu2 N3 C22 C21 -168.5(2) no . . . .
Cu2 N3 C22 C23 11.1(6) no . . . .
C20 N3 C22 C21 1.1(4) no . . . .
C20 N3 C22 C23 -179.4(4) no . . . .
C22 N3 C20 N4 -1.1(5) no . . . .
C19 N4 C20 N3 -172.1(3) no . . . .
C20 N4 C19 C12 -47.7(5) no . . . .
C19 N4 C21 C22 172.9(3) no . . . .
C19 N4 C21 C26 -8.0(6) no . . . .
C21 N4 C19 C12 140.9(4) no . . . .
C20 N4 C21 C22 0.0(4) no . . . .
C20 N4 C21 C26 179.2(4) no . . . .
C21 N4 C20 N3 0.7(5) no . . . .
Cu3 N5 C27 N6 175.4(3) no . . . .
Cu3 N5 C29 C28 -174.9(3) no . . . .
Cu3 N5 C29 C30 4.4(7) no . . . .
C27 N5 C29 C28 0.1(5) no . . . .
C27 N5 C29 C30 179.4(4) no . . . .
C29 N5 C27 N6 -0.4(5) no . . . .
C27 N6 C28 C29 -0.4(4) no . . . .
C27 N6 C28 C33 178.3(4) no . . . .
C28 N6 C27 N5 0.5(5) no . . . .
C27 N6 C34 C35 -41.4(6) no . . . .
C34 N6 C27 N5 -178.8(4) no . . . .
C28 N6 C34 C35 139.5(4) no . . . .
C34 N6 C28 C29 178.9(4) no . . . .
C34 N6 C28 C33 -2.4(7) no . . . .
N2 C2 C3 N1 0.2(4) no . . . .
N2 C2 C3 C4 -177.5(3) no . . . .
N2 C2 C7 C6 177.0(3) no . . . .
C3 C2 C7 C6 -2.3(5) no . . . .
C7 C2 C3 N1 179.7(3) no . . . .
C7 C2 C3 C4 2.0(5) no . . . .
N1 C3 C4 C5 -177.2(3) no . . . .
C2 C3 C4 C5 -0.1(5) no . . . .
C3 C4 C5 C6 -1.4(6) no . . . .
C4 C5 C6 C7 1.0(6) no . . . .
C5 C6 C7 C2 0.9(5) no . . . .
N2 C8 C9 C10 98.6(4) no . . . .
N2 C8 C9 C14 -85.8(4) no . . . .
C8 C9 C10 C11 172.6(3) no . . . .
C8 C9 C10 C15 -6.4(5) no . . . .
C8 C9 C14 C13 -172.7(3) no . . . .
C8 C9 C14 C18 8.1(5) no . . . .
C10 C9 C14 C13 2.8(6) no . . . .
C10 C9 C14 C18 -176.3(3) no . . . .
C14 C9 C10 C11 -2.9(5) no . . . .
C14 C9 C10 C15 178.1(3) no . . . .
C9 C10 C11 C12 0.2(5) no . . . .
C9 C10 C11 C16 -178.6(3) no . . . .
C15 C10 C11 C12 179.1(3) no . . . .
C15 C10 C11 C16 0.4(5) no . . . .
C10 C11 C12 C13 2.7(5) no . . . .
C10 C11 C12 C19 -177.9(3) no . . . .
C16 C11 C12 C13 -178.6(3) no . . . .
C16 C11 C12 C19 0.9(5) no . . . .
C11 C12 C13 C14 -2.7(6) no . . . .
C11 C12 C13 C17 176.9(3) no . . . .
C11 C12 C19 N4 -85.2(4) no . . . .
C13 C12 C19 N4 94.3(4) no . . . .
C19 C12 C13 C14 177.8(3) no . . . .
C19 C12 C13 C17 -2.5(6) no . . . .
C12 C13 C14 C9 -0.0(6) no . . . .
C12 C13 C14 C18 179.2(3) no . . . .
C17 C13 C14 C9 -179.7(4) no . . . .
C17 C13 C14 C18 -0.5(6) no . . . .
N4 C21 C22 N3 -0.7(4) no . . . .
N4 C21 C22 C23 179.7(3) no . . . .
N4 C21 C26 C25 -179.3(4) no . . . .
C22 C21 C26 C25 -0.3(6) no . . . .
C26 C21 C22 N3 -179.9(4) no . . . .
C26 C21 C22 C23 0.5(6) no . . . .
N3 C22 C23 C24 -179.8(4) no . . . .
C21 C22 C23 C24 -0.3(6) no . . . .
C22 C23 C24 C25 -0.0(7) no . . . .
C23 C24 C25 C26 0.2(7) no . . . .
C24 C25 C26 C21 -0.1(7) no . . . .
N6 C28 C29 N5 0.2(5) no . . . .
N6 C28 C29 C30 -179.2(4) no . . . .
N6 C28 C33 C32 -179.4(4) no . . . .
C29 C28 C33 C32 -0.9(6) no . . . .
C33 C28 C29 N5 -178.6(4) no . . . .
C33 C28 C29 C30 2.0(7) no . . . .
N5 C29 C30 C31 179.3(4) no . . . .
C28 C29 C30 C31 -1.5(6) no . . . .
C29 C30 C31 C32 0.1(7) no . . . .
C30 C31 C32 C33 1.0(8) no . . . .
C31 C32 C33 C28 -0.6(7) no . . . .
N6 C34 C35 C36 94.8(5) no . . . .
N6 C34 C35 C38 -84.5(5) no . . . .
C34 C35 C36 C37 -1.5(6) no . . . .
C34 C35 C36 C38 179.2(4) no . . . 5_556
C34 C35 C38 C36 -179.1(4) no . . . 5_556
C34 C35 C38 C39 1.9(6) no . . . .
C36 C35 C38 C36 1.6(6) no . . . 5_556
C36 C35 C38 C39 -177.4(4) no . . . .
C38 C35 C36 C37 177.8(4) no . . . .
C38 C35 C36 C38 -1.6(6) no . . . 5_556
C35 C36 C38 C35 1.6(6) no . . 5_556 5_556
C35 C36 C38 C39 -177.4(4) no . . 5_556 5_556
C37 C36 C38 C35 -177.8(4) no . . 5_556 5_556
C37 C36 C38 C39 3.2(6) no . . 5_556 5_556

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2







Cu1 C1 2.973(4) no . 2_555
Cu1 C1 2.973(4) no . 3_555
Cu1 C1 2.973(4) no . 4_555
Cu1 C3 3.075(4) no . 2_555
Cu1 C3 3.075(4) no . 3_555
Cu1 C3 3.075(4) no . 4_555
Cu2 C20 2.981(4) no . 2_555
Cu2 C20 2.981(4) no . 3_555
Cu2 C20 2.981(4) no . 4_555
Cu2 C22 3.104(4) no . 2_555
Cu2 C22 3.104(4) no . 3_555
Cu2 C22 3.104(4) no . 4_555
Cu3 C27 2.932(5) no . 2_555
Cu3 C27 2.932(5) no . 3_555
Cu3 C27 2.932(5) no . 4_555
Cu3 C29 3.145(5) no . 2_555
Cu3 C29 3.145(5) no . 3_555
Cu3 C29 3.145(5) no . 4_555
Cl1 C1 3.409(4) no . .
Cl1 C1 3.409(4) no . 2_555
Cl1 C1 3.409(4) no . 3_555
Cl1 C1 3.409(4) no . 4_555
Cl2 C23 3.513(5) no . .
Cl2 C23 3.513(5) no . 2_555
Cl2 C23 3.513(5) no . 3_555
Cl2 C23 3.513(5) no . 4_555
N1 C1 3.407(5) no . 2_555
N1 C3 3.338(5) no . 4_555
N1 C4 3.502(5) no . 4_555
N1 C7 3.587(5) no . .
N2 C4 3.545(5) no . .
N2 C10 3.400(5) no . .
N2 C14 3.264(5) no . .
N2 C15 3.595(5) no . .
N2 C18 3.339(6) no . .
N3 C20 3.022(6) no . 4_555
N3 C22 3.330(6) no . 2_555
N3 C23 3.299(6) no . 2_555
N3 C26 3.599(6) no . .
N4 C11 3.248(5) no . .
N4 C13 3.329(5) no . .
N4 C16 3.391(6) no . .
N4 C17 3.590(7) no . .
N4 C23 3.545(6) no . .
N5 C27 2.946(6) no . 4_555
N5 C29 3.313(6) no . 2_555
N5 C30 3.395(7) no . 2_555
N6 C30 3.557(6) no . .
N6 C36 3.341(6) no . .
N6 C38 3.214(6) no . .
N6 C39 3.322(7) no . .
C1 C4 3.538(6) no . .
C1 C7 3.562(5) no . .
C1 C9 2.941(5) no . .
C1 C10 3.576(5) no . .
C1 C14 3.592(6) no . .
C2 C5 2.728(5) no . .
C3 C6 2.749(5) no . .
C4 C7 2.844(5) no . .
C7 C8 3.150(5) no . .
C8 C15 2.901(6) no . .
C8 C18 2.883(6) no . .
C9 C12 2.760(5) no . .
C10 C13 2.803(6) no . .
C11 C14 2.805(6) no . .
C12 C20 3.010(6) no . .
C13 C20 3.434(6) no . .
C15 C16 2.925(6) no . .
C16 C19 2.909(6) no . .
C17 C18 2.864(7) no . .
C17 C19 2.953(7) no . .
C17 C20 3.477(7) no . .
C19 C26 3.172(6) no . .
C20 C22 3.245(6) no . 2_555
C20 C23 3.533(6) no . .
C20 C23 3.232(6) no . 2_555
C20 C26 3.556(6) no . .
C21 C24 2.717(7) no . .
C22 C25 2.746(7) no . .
C23 C26 2.855(7) no . .
C23 C30 3.434(6) no . 4_555
C27 C29 3.181(7) no . 2_555
C27 C30 3.533(6) no . .
C27 C30 3.362(7) no . 2_555
C27 C33 3.566(7) no . .
C27 C35 2.924(6) no . .
C27 C36 3.384(6) no . .
C27 C37 3.504(7) no . .
C28 C31 2.718(7) no . .
C29 C32 2.750(8) no . .
C30 C33 2.865(8) no . .
C33 C34 3.221(7) no . .
C34 C37 2.975(7) no . .
C34 C39 2.869(7) no . .
C35 C35 2.789(6) no . 5_556
C36 C36 2.827(6) no . 5_556
C37 C39 2.899(8) no . 5_556
C38 C38 2.787(6) no . 5_556
Cu3 N7 3.158(10) no . .
Cl1 O1 3.026(8) no . .
Cl1 O1 3.026(8) no . 2_555
Cl1 O1 3.026(8) no . 3_555
Cl1 O1 3.026(8) no . 4_555
Cl3 C7 3.535(4) no . .
Cl3 C7 3.535(4) no . 3_455
Cl3 C7 3.535(4) no . 6_455
Cl3 C7 3.535(4) no . 8_555
Cl3 C8 3.569(4) no . .
Cl3 C8 3.569(4) no . 3_455
Cl3 C8 3.569(4) no . 6_455
Cl3 C8 3.569(4) no . 8_555
Cl5B O3 3.41(3) no . .
Cl5B O3 3.41(3) no . 3_455
Cl5B C33 3.329(9) no . 6_456
Cl5B C33 3.329(9) no . 8_556
Cl6 Cl7 3.123(8) no . .
Cl6 Cl7 3.123(8) no . 2_555
Cl6 Cl7 3.123(8) no . 3_555
Cl6 Cl7 3.123(8) no . 4_555
Cl6 Cl8 3.220(17) no . 1_554
Cl7 Cl6 3.123(8) no . .
Cl7 Cl8 3.330(11) no . 1_554
Cl7 O2 2.834(10) no . 2_554
Cl7 O4 2.998(17) no . .
Cl7 O4 3.089(17) no . 2_555
Cl7 C16 3.483(8) no . 6_455
Cl8 Cl6 3.220(17) no . 1_556
Cl8 Cl7 3.330(11) no . 1_556
Cl8 Cl7 3.330(11) no . 2_556
Cl8 Cl7 3.330(11) no . 3_556
Cl8 Cl7 3.330(11) no . 4_556
Cl8 O2 3.130(11) no . .
Cl8 O2 3.130(11) no . 2_555
Cl8 O2 3.130(11) no . 3_555
Cl8 O2 3.130(11) no . 4_555
Cl8 C41 3.21(2) no . .
O1 Cl1 3.026(8) no . .
O1 O1 3.558(11) no . 2_555
O1 O1 3.558(11) no . 4_555
O1 N3 3.595(9) no . 4_555
O1 C11 3.502(9) no . 4_555
O1 C13 3.513(9) no . 3_555
O1 C14 3.497(9) no . 3_555
O1 C17 3.509(10) no . 3_555
O1 C18 3.478(10) no . 3_555
O1 C20 3.208(9) no . 4_555
O2 Cl7 2.834(10) no . 4_556
O2 Cl8 3.130(11) no . .
O2 O5 2.784(12) no . .
O2 O5 2.912(12) no . 4_555
O2 C26 3.582(10) no . 5_566
O3 Cl5B 3.41(3) no . .
O3 O3 2.65(4) no . 3_455
O3 O5 3.20(3) no . .
O3 O6A 3.15(5) no . .
O3 O7B 3.10(6) no . .
O3 C25 3.57(3) no . 5_566
O3 C32 3.14(3) no . 6_456
O3 C33 3.36(3) no . 6_456
O3 C39 3.13(3) no . 8_556
O4 Cl7 2.998(17) no . .
O4 Cl7 3.089(17) no . 4_555
O4 O5 3.283(16) no . 1_554
O4 O6A 3.05(5) no . 1_554
O5 O2 2.784(12) no . .
O5 O2 2.912(12) no . 2_555
O5 O3 3.20(3) no . .
O5 O4 3.283(16) no . 1_556
O6A O3 3.15(5) no . .
O6A O4 3.05(5) no . 1_556
O6A O6A 2.36(6) no . 3_455
O7B O3 3.10(6) no . .
O7B O3 3.10(6) no . 3_455
N3 O1 3.595(9) no . 2_555
N5 N7 3.450(9) no . .
N7 Cu3 3.158(10) no . .
N7 N5 3.450(9) no . .
N7 N5 3.450(9) no . 2_555
N7 N5 3.450(9) no . 3_555
N7 N5 3.450(9) no . 4_555
N7 C27 3.266(7) no . .
N7 C27 3.266(7) no . 2_555
N7 C27 3.266(7) no . 3_555
N7 C27 3.266(7) no . 4_555
C2 C15 3.590(6) no . 5_565
C5 C10 3.486(5) no . 6_455
C5 C11 3.523(5) no . 6_455
C6 C9 3.435(5) no . 6_455
C6 C10 3.490(5) no . 6_455
C7 Cl3 3.535(4) no . .
C7 C18 3.579(7) no . 8_555
C8 Cl3 3.569(4) no . .
C9 C6 3.435(5) no . 8_555
C10 C5 3.486(5) no . 8_555
C10 C6 3.490(5) no . 8_555
C11 O1 3.502(9) no . 2_555
C11 C5 3.523(5) no . 8_555
C13 O1 3.513(9) no . 3_555
C14 O1 3.497(9) no . 3_555
C15 C2 3.590(6) no . 5_565
C16 Cl7 3.483(8) no . 8_555
C17 O1 3.509(10) no . 3_555
C18 O1 3.478(10) no . 3_555
C18 C7 3.579(7) no . 6_455
C20 O1 3.208(9) no . 2_555
C25 O3 3.57(3) no . 5_566
C26 O2 3.582(10) no . 5_566
C27 N7 3.266(7) no . .
C32 O3 3.14(3) no . 8_556
C32 C36 3.470(7) no . 8_556
C32 C37 3.555(8) no . 8_556
C33 Cl5B 3.329(9) no . 6_456
C33 O3 3.36(3) no . 8_556
C33 C34 3.575(7) no . 8_556
C33 C35 3.491(7) no . 8_556
C34 C33 3.575(7) no . 6_456
C35 C33 3.491(7) no . 6_456
C36 C32 3.470(7) no . 6_456
C37 C32 3.555(8) no . 6_456
C39 O3 3.13(3) no . 6_456
C41 Cl8 3.21(2) no . .
Cu1 H1 3.1281 no . .
Cu1 H1 3.1281 no . 2_555
Cu1 H1 3.1281 no . 3_555
Cu1 H1 3.1281 no . 4_555
Cu1 H4 3.3028 no . .
Cu1 H4 3.3028 no . 2_555
Cu1 H4 3.3028 no . 3_555
Cu1 H4 3.3028 no . 4_555
Cu2 H20 3.1272 no . .
Cu2 H20 3.1272 no . 2_555
Cu2 H20 3.1272 no . 3_555
Cu2 H20 3.1272 no . 4_555
Cu2 H23 3.3534 no . .
Cu2 H23 3.3534 no . 2_555
Cu2 H23 3.3534 no . 3_555
Cu2 H23 3.3534 no . 4_555
Cu3 H27 3.0397 no . .
Cu3 H27 3.0397 no . 2_555
Cu3 H27 3.0397 no . 3_555
Cu3 H27 3.0397 no . 4_555
Cu3 H30 3.4437 no . .
Cu3 H30 3.4437 no . 2_555
Cu3 H30 3.4437 no . 3_555
Cu3 H30 3.4437 no . 4_555
Cl1 H1 2.8817 no . .
Cl1 H1 2.8817 no . 2_555
Cl1 H1 2.8817 no . 3_555
Cl1 H1 2.8817 no . 4_555
Cl2 H23 3.0274 no . .
Cl2 H23 3.0274 no . 2_555
Cl2 H23 3.0274 no . 3_555
Cl2 H23 3.0274 no . 4_555
Cl2 H30 3.2134 no . .
Cl2 H30 3.2134 no . 2_555
Cl2 H30 3.2134 no . 3_555
Cl2 H30 3.2134 no . 4_555
N1 H1 3.3854 no . 2_555
N1 H4 2.8091 no . .
N1 H4 3.1182 no . 4_555
N2 H7 2.8087 no . .
N2 H15A 2.9275 no . .
N2 H18C 2.6332 no . .
N3 H20 2.7110 no . 4_555
N3 H23 2.8205 no . .
N3 H23 2.7395 no . 2_555
N4 H16A 2.7524 no . .
N4 H17A 2.9869 no . .
N4 H23 3.2804 no . 2_555
N4 H26 2.8160 no . .
N5 H27 2.5355 no . 4_555
N5 H30 2.8165 no . .
N5 H30 2.9622 no . 2_555
N6 H27 3.5857 no . 4_555
N6 H33 2.8300 no . .
N6 H37B 2.9904 no . .
N6 H39A 2.7000 no . .
C1 H8A 3.2262 no . .
C1 H8B 3.0571 no . .
C1 H15A 3.0963 no . .
C1 H18C 3.2927 no . .
C2 H1 3.1115 no . .
C2 H4 3.2795 no . .
C2 H6 3.2104 no . .
C2 H8A 2.7263 no . .
C2 H8B 2.8542 no . .
C2 H18C 3.3369 no . .
C3 H1 3.0840 no . .
C3 H4 3.0000 no . 4_555
C3 H5 3.2259 no . .
C3 H7 3.2987 no . .
C4 H4 3.4555 no . 2_555
C4 H4 2.7724 no . 4_555
C4 H6 3.2672 no . .
C5 H7 3.2944 no . .
C6 H4 3.2852 no . .
C7 H5 3.2741 no . .
C7 H8A 2.9778 no . .
C7 H8B 3.2732 no . .
C8 H1 2.8071 no . .
C8 H7 2.9663 no . .
C8 H15A 2.5601 no . .
C8 H15C 3.1417 no . .
C8 H18A 3.4301 no . .
C8 H18C 2.3887 no . .
C9 H1 2.7049 no . .
C9 H15A 2.6082 no . .
C9 H15B 3.2662 no . .
C9 H15C 2.9326 no . .
C9 H18A 3.1024 no . .
C9 H18B 3.1672 no . .
C9 H18C 2.5579 no . .
C10 H1 3.1145 no . .
C10 H8A 3.2296 no . .
C10 H8B 2.5730 no . .
C10 H16A 3.3228 no . .
C10 H16B 2.8003 no . .
C10 H16C 2.7600 no . .
C11 H15A 3.2566 no . .
C11 H15B 2.6016 no . .
C11 H15C 2.9601 no . .
C11 H19A 2.6182 no . .
C11 H19B 3.2862 no . .
C12 H16A 2.5869 no . .
C12 H16B 3.1429 no . .
C12 H16C 3.1924 no . .
C12 H17A 2.5926 no . .
C12 H17B 3.1715 no . .
C12 H17C 3.1329 no . .
C12 H20 2.8528 no . .
C13 H18A 2.8023 no . .
C13 H18B 2.7167 no . .
C13 H18C 3.3137 no . .
C13 H19A 3.2486 no . .
C13 H19B 2.5922 no . .
C13 H20 2.9048 no . .
C14 H1 3.2920 no . .
C14 H8A 2.5877 no . .
C14 H8B 3.2540 no . .
C14 H17A 3.3030 no . .
C14 H17B 2.7088 no . .
C14 H17C 2.7602 no . .
C15 H1 3.4733 no . .
C15 H8B 2.4720 no . .
C15 H16B 2.9036 no . .
C15 H16C 2.8162 no . .
C15 H18B 3.3584 no . 4_555
C16 H15B 2.5254 no . .
C16 H15C 3.2498 no . .
C16 H17B 3.2526 no . 4_555
C16 H18B 3.1229 no . 4_555
C16 H19A 2.5546 no . .
C17 H16C 3.3473 no . 2_555
C17 H18A 2.8724 no . .
C17 H18B 2.7064 no . .
C17 H19B 2.5514 no . .
C17 H20 2.8653 no . .
C18 H8A 2.5652 no . .
C18 H15B 3.1089 no . 2_555
C18 H16C 2.9771 no . 2_555
C18 H17B 2.7271 no . .
C18 H17C 2.8366 no . .
C19 H16A 2.3990 no . .
C19 H16B 3.5117 no . .
C19 H17A 2.4662 no . .
C19 H17C 3.5573 no . .
C19 H20 2.7648 no . .
C19 H26 2.9982 no . .
C20 H17A 2.9769 no . .
C20 H17B 3.5333 no . .
C20 H19A 3.2757 no . .
C20 H19B 2.8607 no . .
C20 H20 3.4495 no . 4_555
C20 H23 2.8942 no . 2_555
C21 H16A 3.0551 no . .
C21 H17B 3.4697 no . 4_555
C21 H19A 2.6497 no . .
C21 H19B 3.0469 no . .
C21 H20 3.1009 no . .
C21 H23 3.2802 no . .
C21 H23 3.3803 no . 2_555
C21 H25 3.2109 no . .
C21 H30 3.5151 no . .
C21 H31 3.2818 no . .
C22 H17A 3.4335 no . 4_555
C22 H17B 3.5880 no . 4_555
C22 H20 3.0793 no . .
C22 H20 3.0083 no . 4_555
C22 H23 3.0586 no . 2_555
C22 H24 3.2174 no . .
C22 H26 3.3099 no . .
C22 H30 3.1397 no . .
C23 H17A 3.3632 no . 4_555
C23 H20 3.3284 no . 4_555
C23 H25 3.2611 no . .
C23 H30 2.9295 no . .
C23 H30 3.4814 no . 4_555
C24 H17A 3.5370 no . 4_555
C24 H26 3.2945 no . .
C24 H30 3.1166 no . .
C24 H39A 3.4388 no . 4_555
C25 H23 3.2801 no . .
C25 H30 3.5119 no . .
C25 H31 3.2503 no . .
C25 H39A 3.3768 no . 4_555
C25 H39C 3.5753 no . 4_555
C26 H16A 3.0757 no . .
C26 H19A 2.8132 no . .
C26 H24 3.2717 no . .
C26 H31 2.9647 no . .
C27 H27 3.0710 no . 4_555
C27 H30 3.2123 no . 2_555
C27 H34A 3.2580 no . .
C27 H34B 2.8789 no . .
C27 H37B 2.9868 no . .
C27 H39A 3.4749 no . .
C28 H24 3.1166 no . 2_555
C28 H27 3.1046 no . .
C28 H27 3.4445 no . 4_555
C28 H30 3.2885 no . .
C28 H32 3.2135 no . .
C28 H34A 2.6854 no . .
C28 H34B 3.0803 no . .
C28 H39A 2.9910 no . .
C29 H23 3.2757 no . 2_555
C29 H24 3.1540 no . 2_555
C29 H27 3.0724 no . .
C29 H27 2.7830 no . 4_555
C29 H30 3.5020 no . 2_555
C29 H31 3.2247 no . .
C29 H33 3.3137 no . .
C30 H23 2.7345 no . 2_555
C30 H24 3.1327 no . 2_555
C30 H27 3.2953 no . 4_555
C30 H32 3.2687 no . .
C31 H23 3.2174 no . 2_555
C31 H24 3.0035 no . 2_555
C31 H33 3.2888 no . .
C32 H24 2.9526 no . 2_555
C32 H30 3.2882 no . .
C33 H24 3.0465 no . 2_555
C33 H31 3.2648 no . .
C33 H34A 2.8877 no . .
C33 H39A 3.2752 no . .
C34 H27 2.7339 no . .
C34 H33 3.0576 no . .
C34 H37A 3.5251 no . .
C34 H37B 2.4921 no . .
C34 H39A 2.6644 no . .
C34 H39B 2.9308 no . .
C35 H27 2.7456 no . .
C35 H37A 3.1232 no . .
C35 H37B 2.6047 no . .
C35 H37C 3.2207 no . .
C35 H39A 2.6842 no . .
C35 H39B 2.8270 no . .
C35 H39C 3.2976 no . .
C36 H27 2.8216 no . .
C36 H34A 3.2766 no . .
C36 H34B 2.6169 no . .
C36 H39A 3.1984 no . 5_556
C36 H39B 3.0825 no . 5_556
C36 H39C 2.5577 no . 5_556
C37 H27 2.8816 no . .
C37 H34B 2.5645 no . .
C37 H39B 3.4217 no . 5_556
C37 H39C 2.3987 no . 5_556
C38 H34A 2.6173 no . .
C38 H34B 3.2745 no . .
C38 H37A 2.8266 no . 5_556
C38 H37B 3.3136 no . 5_556
C38 H37C 2.7045 no . 5_556
C39 H25 3.4202 no . 2_555
C39 H34A 2.5329 no . .
C39 H37A 2.9289 no . 5_556
C39 H37C 2.7235 no . 5_556
H1 H8A 3.5851 no . .
H1 H8B 3.3359 no . .
H1 H15A 2.9549 no . .
H1 H18C 3.5030 no . .
H4 H4 2.5303 no . 2_555
H4 H4 3.5784 no . 3_555
H4 H4 2.5303 no . 4_555
H4 H5 2.3277 no . .
H5 H6 2.3336 no . .
H6 H7 2.3402 no . .
H7 H8A 2.5760 no . .
H7 H8B 3.0077 no . .
H8A H15A 3.4950 no . .
H8A H18A 2.8919 no . .
H8A H18B 3.4293 no . .
H8A H18C 1.9739 no . .
H8B H15A 2.0957 no . .
H8B H15B 3.4303 no . .
H8B H15C 2.4895 no . .
H8B H18C 3.3422 no . .
H15A H16C 3.5759 no . .
H15A H18B 3.5920 no . 4_555
H15B H16A 3.4832 no . .
H15B H16B 2.5535 no . .
H15B H16C 2.1465 no . .
H15B H18A 3.3053 no . 4_555
H15B H18B 2.5391 no . 4_555
H15B H18C 3.0118 no . 4_555
H15C H16B 2.9275 no . .
H15C H16C 3.3105 no . .
H16A H17B 3.1018 no . 4_555
H16A H19A 1.8916 no . .
H16A H19B 3.3264 no . .
H16A H26 2.7276 no . .
H16B H19A 2.9751 no . .
H16C H17B 2.5838 no . 4_555
H16C H17C 3.2733 no . 4_555
H16C H18A 2.9743 no . 4_555
H16C H18B 2.1790 no . 4_555
H16C H18C 3.5245 no . 4_555
H16C H19A 3.3635 no . .
H17A H19A 3.3532 no . .
H17A H19B 1.8819 no . .
H17A H20 2.5668 no . .
H17B H18A 2.8931 no . .
H17B H18B 2.2418 no . .
H17B H19B 3.3415 no . .
H17B H20 2.7422 no . .
H17C H18A 2.5098 no . .
H17C H18B 2.8291 no . .
H17C H19B 3.0067 no . .
H19A H26 2.3750 no . .
H19B H20 3.0070 no . .
H19B H26 3.4512 no . .
H20 H23 3.2567 no . 2_555
H23 H24 2.3240 no . .
H23 H30 3.2266 no . .
H23 H30 2.6291 no . 4_555
H23 H31 3.4178 no . 4_555
H24 H25 2.3142 no . .
H24 H30 3.5064 no . .
H24 H31 3.5083 no . 4_555
H24 H32 3.4240 no . 4_555
H24 H33 3.5690 no . 4_555
H24 H39A 3.0999 no . 4_555
H25 H26 2.3521 no . .
H25 H31 3.5654 no . .
H25 H39A 2.9887 no . 4_555
H25 H39C 2.9856 no . 4_555
H26 H31 3.1225 no . .
H27 H27 3.5213 no . 2_555
H27 H27 3.5213 no . 4_555
H27 H30 3.4075 no . 2_555
H27 H34B 3.0088 no . .
H27 H37B 2.5618 no . .
H27 H37C 2.8468 no . .
H30 H31 2.3359 no . .
H31 H32 2.3050 no . .
H31 H39C 3.4717 no . 4_555
H32 H33 2.3484 no . .
H33 H34A 2.4685 no . .
H33 H34B 3.4845 no . .
H33 H39A 3.1937 no . .
H33 H39B 3.5571 no . .
H34A H37B 3.3841 no . .
H34A H39A 2.3882 no . .
H34A H39B 2.3056 no . .
H34A H39C 3.5089 no . .
H34B H37A 2.9607 no . .
H34B H37B 1.9167 no . .
H34B H37C 3.3883 no . .
H34B H37C 3.5723 no . 4_555
H37A H39A 3.5064 no . 5_556
H37A H39C 2.2504 no . 5_556
H37B H37C 3.2525 no . 4_555
H37B H39C 3.3718 no . 5_556
H37C H39B 2.9973 no . 5_556
H37C H39C 2.1633 no . 5_556
Cl3 H7 2.7031 no . .
Cl3 H7 2.7031 no . 3_455
Cl3 H7 2.7031 no . 6_455
Cl3 H7 2.7031 no . 8_555
Cl3 H8A 2.6160 no . .
Cl3 H8A 2.6160 no . 3_455
Cl3 H8A 2.6160 no . 6_455
Cl3 H8A 2.6160 no . 8_555
Cl3 H18C 3.3908 no . .
Cl3 H18C 3.3908 no . 3_455
Cl3 H18C 3.3908 no . 6_455
Cl3 H18C 3.3908 no . 8_555
Cl4A H33 2.7025 no . .
Cl4A H33 2.7025 no . 3_455
Cl4A H33 2.7025 no . 6_456
Cl4A H33 2.7025 no . 8_556
Cl4A H34A 2.7554 no . .
Cl4A H34A 2.7554 no . 3_455
Cl4A H34A 2.7554 no . 6_456
Cl4A H34A 2.7554 no . 8_556
Cl4A H39B 3.4645 no . .
Cl4A H39B 3.4645 no . 3_455
Cl4A H39B 3.4645 no . 6_456
Cl4A H39B 3.4645 no . 8_556
Cl5B H33 3.0954 no . .
Cl5B H33 3.0954 no . 3_455
Cl5B H33 2.3812 no . 6_456
Cl5B H33 2.3812 no . 8_556
Cl5B H34A 2.8738 no . .
Cl5B H34A 2.8738 no . 3_455
Cl5B H34A 2.7513 no . 6_456
Cl5B H34A 2.7513 no . 8_556
Cl5B H39B 3.2416 no . 6_456
Cl5B H39B 3.2416 no . 8_556
Cl6 H4 3.2704 no . .
Cl6 H4 3.2704 no . 2_555
Cl6 H4 3.2704 no . 3_555
Cl6 H4 3.2704 no . 4_555
Cl7 H5 3.1141 no . .
Cl7 H16A 3.0165 no . 6_455
Cl7 H16B 3.0707 no . 6_455
Cl7 H19A 2.8416 no . 6_455
Cl7 H26 3.0688 no . 6_455
O1 H1 3.4912 no . 3_555
O1 H1 3.1778 no . 4_555
O1 H16C 3.4137 no . 4_555
O1 H17B 2.7522 no . 3_555
O1 H18B 2.7335 no . 3_555
O1 H20 2.8507 no . 3_555
O1 H20 3.0779 no . 4_555
O2 H26 2.8210 no . 5_566
O2 H37A 2.9399 no . 4_555
O3 H24 3.3393 no . 5_566
O3 H25 2.7676 no . 5_566
O3 H32 2.5001 no . 6_456
O3 H33 2.9903 no . 6_456
O3 H33 3.3347 no . 8_556
O3 H39A 2.9108 no . 8_556
O3 H39B 2.7972 no . 8_556
O3 H39C 3.1659 no . 8_556
O4 H5 3.3242 no . .
O4 H19A 3.4239 no . 6_455
O4 H19B 3.5587 no . 6_455
O4 H26 3.2648 no . 5_565
O5 H25 3.0559 no . 5_566
O5 H32 2.9889 no . 6_456
O5 H37A 3.2009 no . .
O5 H37B 3.4122 no . .
O5 H37C 3.5688 no . 4_555
O5 H39C 2.9860 no . 8_556
O6A H17A 3.4196 no . 6_456
O6A H19B 3.1128 no . 6_456
O6A H25 3.1820 no . 5_566
O7B H25 3.4132 no . 5_566
O7B H25 3.4132 no . 7_446
N1 H15C 3.5954 no . 5_565
N2 H15B 3.4935 no . 5_565
N2 H15C 3.2413 no . 5_565
N7 H27 2.8636 no . .
N7 H27 2.8636 no . 2_555
N7 H27 2.8636 no . 3_555
N7 H27 2.8636 no . 4_555
N7 H37B 3.4119 no . .
N7 H37B 3.4119 no . 2_555
N7 H37B 3.4119 no . 3_555
N7 H37B 3.4119 no . 4_555
N7 H37C 3.3172 no . .
N7 H37C 3.3172 no . 2_555
N7 H37C 3.3172 no . 3_555
N7 H37C 3.3172 no . 4_555
C1 H15C 3.4656 no . 5_565
C2 H15B 3.1721 no . 5_565
C2 H15C 3.1976 no . 5_565
C3 H15C 3.4124 no . 5_565
C3 H15C 3.3447 no . 6_455
C4 H15C 3.0306 no . 6_455
C5 H15C 3.1670 no . 6_455
C5 H16B 3.4401 no . 5_565
C5 H16B 3.2476 no . 6_455
C6 H15C 3.5894 no . 6_455
C6 H16B 3.4916 no . 5_565
C6 H16C 3.5794 no . 5_565
C6 H18A 3.2323 no . 8_555
C7 H8A 3.3033 no . 6_455
C7 H8B 3.4049 no . 6_455
C7 H15B 3.0854 no . 5_565
C7 H18A 2.9851 no . 8_555
C7 H18C 3.4578 no . 8_555
C8 H15A 3.4890 no . 5_565
C9 H6 3.2918 no . 8_555
C10 H5 3.5221 no . 8_555
C10 H6 3.5136 no . 8_555
C11 H5 3.1827 no . 8_555
C12 H5 3.5941 no . 8_555
C12 H6 3.4724 no . 8_555
C13 H6 3.3221 no . 8_555
C14 H6 3.2248 no . 8_555
C15 H8B 3.1262 no . 5_565
C15 H15A 2.9448 no . 5_565
C16 H5 3.3224 no . 8_555
C18 H7 2.9532 no . 6_455
C31 H37A 3.0945 no . 8_556
C32 H34B 3.3345 no . 8_556
C32 H37A 2.9922 no . 8_556
C33 H34A 3.2740 no . 8_556
C33 H34B 3.3900 no . 8_556
C34 H33 3.2467 no . 6_456
C34 H39B 3.2342 no . 8_556
C35 H33 3.5344 no . 6_456
C36 H32 3.5346 no . 6_456
C37 H32 3.2500 no . 6_456
C39 H34B 3.4013 no . 6_456
C40 H27 3.5659 no . .
C40 H27 3.5659 no . 2_555
C40 H27 3.5659 no . 3_555
C40 H27 3.5659 no . 4_555
C40 H37B 3.2710 no . .
C40 H37B 3.2710 no . 2_555
C40 H37B 3.2710 no . 3_555
C40 H37B 3.2710 no . 4_555
C40 H37C 3.0908 no . .
C40 H37C 3.0908 no . 2_555
C40 H37C 3.0908 no . 3_555
C40 H37C 3.0908 no . 4_555
C41 H37C 3.3943 no . .
C41 H37C 3.3943 no . 2_555
C41 H37C 3.3943 no . 3_555
C41 H37C 3.3943 no . 4_555
H1 O1 3.1778 no . 2_555
H1 O1 3.4912 no . 3_555
H4 Cl6 3.2704 no . .
H4 H15C 3.2767 no . 6_455
H4 H16B 3.4433 no . 6_455
H5 Cl7 3.1141 no . .
H5 O4 3.3242 no . .
H5 C10 3.5221 no . 6_455
H5 C11 3.1827 no . 6_455
H5 C12 3.5941 no . 6_455
H5 C16 3.3224 no . 6_455
H5 H15C 3.5011 no . 6_455
H5 H16B 2.7182 no . 6_455
H5 H19A 3.5819 no . 6_455
H6 C9 3.2918 no . 6_455
H6 C10 3.5136 no . 6_455
H6 C12 3.4724 no . 6_455
H6 C13 3.3221 no . 6_455
H6 C14 3.2248 no . 6_455
H6 H16C 3.5537 no . 5_565
H6 H18A 2.8570 no . 8_555
H7 Cl3 2.7031 no . .
H7 C18 2.9532 no . 8_555
H7 H8A 3.0162 no . 6_455
H7 H8B 3.5258 no . 6_455
H7 H15B 3.1765 no . 5_565
H7 H18A 2.3984 no . 8_555
H7 H18B 3.3498 no . 8_555
H7 H18C 2.7227 no . 8_555
H8A Cl3 2.6160 no . .
H8A C7 3.3033 no . 8_555
H8A H7 3.0162 no . 8_555
H8B C7 3.4049 no . 8_555
H8B C15 3.1262 no . 5_565
H8B H7 3.5258 no . 8_555
H8B H15A 2.6428 no . 5_565
H8B H15B 2.9990 no . 5_565
H8B H15C 3.2382 no . 5_565
H8B H18C 3.3415 no . 8_555
H15A C8 3.4890 no . 5_565
H15A C15 2.9448 no . 5_565
H15A H8B 2.6428 no . 5_565
H15A H15A 2.2637 no . 5_565
H15A H15B 3.4566 no . 5_565
H15A H15C 2.8055 no . 5_565
H15B N2 3.4935 no . 5_565
H15B C2 3.1721 no . 5_565
H15B C7 3.0854 no . 5_565
H15B H7 3.1765 no . 5_565
H15B H8B 2.9990 no . 5_565
H15B H15A 3.4566 no . 5_565
H15C N1 3.5954 no . 5_565
H15C N2 3.2413 no . 5_565
H15C C1 3.4656 no . 5_565
H15C C2 3.1976 no . 5_565
H15C C3 3.4124 no . 5_565
H15C C3 3.3447 no . 8_555
H15C C4 3.0306 no . 8_555
H15C C5 3.1670 no . 8_555
H15C C6 3.5894 no . 8_555
H15C H4 3.2767 no . 8_555
H15C H5 3.5011 no . 8_555
H15C H8B 3.2382 no . 5_565
H15C H15A 2.8055 no . 5_565
H16A Cl7 3.0165 no . 8_555
H16B Cl7 3.0707 no . 8_555
H16B C5 3.4401 no . 5_565
H16B C5 3.2476 no . 8_555
H16B C6 3.4916 no . 5_565
H16B H4 3.4433 no . 8_555
H16B H5 2.7182 no . 8_555
H16C O1 3.4137 no . 2_555
H16C C6 3.5794 no . 5_565
H16C H6 3.5537 no . 5_565
H17A O6A 3.4196 no . 8_556
H17B O1 2.7522 no . 3_555
H18A C6 3.2323 no . 6_455
H18A C7 2.9851 no . 6_455
H18A H6 2.8570 no . 6_455
H18A H7 2.3984 no . 6_455
H18B O1 2.7335 no . 3_555
H18B H7 3.3498 no . 6_455
H18C Cl3 3.3908 no . .
H18C C7 3.4578 no . 6_455
H18C H7 2.7227 no . 6_455
H18C H8B 3.3415 no . 6_455
H19A Cl7 2.8416 no . 8_555
H19A O4 3.4239 no . 8_555
H19A H5 3.5819 no . 8_555
H19B O4 3.5587 no . 8_555
H19B O6A 3.1128 no . 8_556
H20 O1 3.0779 no . 2_555
H20 O1 2.8507 no . 3_555
H24 O3 3.3393 no . 5_566
H25 O3 2.7676 no . 5_566
H25 O5 3.0559 no . 5_566
H25 O6A 3.1820 no . 5_566
H25 O7B 3.4132 no . 5_566
H26 Cl7 3.0688 no . 8_555
H26 O2 2.8210 no . 5_566
H26 O4 3.2648 no . 5_565
H27 N7 2.8636 no . .
H27 C40 3.5659 no . .
H31 H37A 2.8317 no . 8_556
H32 O3 2.5001 no . 8_556
H32 O5 2.9889 no . 8_556
H32 C36 3.5346 no . 8_556
H32 C37 3.2500 no . 8_556
H32 H34B 2.9526 no . 8_556
H32 H37A 2.6576 no . 8_556
H32 H37B 3.2354 no . 8_556
H33 Cl4A 2.7025 no . .
H33 Cl5B 3.0954 no . .
H33 Cl5B 2.3812 no . 6_456
H33 O3 3.3347 no . 6_456
H33 O3 2.9903 no . 8_556
H33 C34 3.2467 no . 8_556
H33 C35 3.5344 no . 8_556
H33 H34A 2.7531 no . 8_556
H33 H34B 3.0840 no . 8_556
H33 H39B 3.4750 no . 8_556
H34A Cl4A 2.7554 no . .
H34A Cl5B 2.8738 no . .
H34A Cl5B 2.7513 no . 6_456
H34A C33 3.2740 no . 6_456
H34A H33 2.7531 no . 6_456
H34A H39B 3.2038 no . 8_556
H34B C32 3.3345 no . 6_456
H34B C33 3.3900 no . 6_456
H34B C39 3.4013 no . 8_556
H34B H32 2.9526 no . 6_456
H34B H33 3.0840 no . 6_456
H34B H39B 2.5623 no . 8_556
H34B H39C 3.4988 no . 8_556
H37A O2 2.9399 no . 2_555
H37A O5 3.2009 no . .
H37A C31 3.0945 no . 6_456
H37A C32 2.9922 no . 6_456
H37A H31 2.8317 no . 6_456
H37A H32 2.6576 no . 6_456
H37B O5 3.4122 no . .
H37B N7 3.4119 no . .
H37B C40 3.2710 no . .
H37B H32 3.2354 no . 6_456
H37C O5 3.5688 no . 2_555
H37C N7 3.3172 no . .
H37C C40 3.0908 no . .
H37C C41 3.3943 no . .
H39A O3 2.9108 no . 6_456
H39B Cl4A 3.4645 no . .
H39B Cl5B 3.2416 no . 6_456
H39B O3 2.7972 no . 6_456
H39B C34 3.2342 no . 6_456
H39B H33 3.4750 no . 6_456
H39B H34A 3.2038 no . 6_456
H39B H34B 2.5623 no . 6_456
H39C O3 3.1659 no . 6_456
H39C O5 2.9860 no . 6_456
H39C H34B 3.4988 no . 6_456

# start Validation Reply Form
_vrf_PLAT430_Compound-1          
;
PROBLEM: Short Inter D...A Contact O6A .. O6A .. 2.36 Ang.
RESPONSE: Because the O6A and O3 are solved at 14% of and 20% occupancies, these atoms would not locate at the short positions. The short distance between O2 and O5 is due to the hydrogen bond between the water molecules.
;
# end Validation Reply Form

#==============================================================================
#     End of CIF
#==============================================================================
