# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1414285'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014

_chemical_name_systematic        ?
_chemical_name_common            '[Cu(anti-23)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H30 Cu N10 O2'
_chemical_formula_sum            'C23 H30 Cu N10 O2'
_chemical_formula_weight         542.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_H-M_alt        'R 3 :H'
_space_group_name_Hall           'R 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'

_cell_length_a                   24.1919(6)
_cell_length_b                   24.1919(6)
_cell_length_c                   12.7495(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6461.9(3)
_cell_formula_units_Z            9
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24444
_cell_measurement_theta_min      3.330
_cell_measurement_theta_max      29.4390

_exptl_crystal_description       prismatic
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_F_000             2547
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.797
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_reflns_number            52499
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.917
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6598
_reflns_number_gt                6163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPRO Oxford Diffraction'
_computing_cell_refinement       'CrysAlisPRO Oxford Diffraction'
_computing_data_reduction        'CrysAlisPRO Oxford Diffraction'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'CCDC Mercury'
_computing_publication_material  'CCDC Mercury'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+5.6117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2887 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(5)
_chemical_absolute_configuration syn
_refine_ls_number_reflns         6598
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0295
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0742
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000

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
Cu Cu 0.50257(2) 0.50228(2) 0.80227(4) 0.02147(9) Uani 1 1 d . . . . .
O1 O 0.53976(11) 0.64347(11) 1.02162(17) 0.0290(5) Uani 1 1 d . . . . .
O2 O 0.46166(14) 0.35658(14) 0.5927(2) 0.0473(7) Uani 1 1 d . . . . .
C13A C 0.4443(2) 0.2526(2) 1.0305(4) 0.0636(12) Uani 1 1 d . . . . .
H13A H 0.4058 0.2415 1.0664 0.076 Uiso 1 1 calc R U . . .
C2 C 0.60301(14) 0.58583(16) 0.9418(2) 0.0230(6) Uani 1 1 d . . . . .
H2 H 0.6061 0.5988 1.0170 0.028 Uiso 1 1 calc R U . . .
C3 C 0.60314(16) 0.52323(17) 0.9350(3) 0.0266(7) Uani 1 1 d . . . . .
H3A H 0.6470 0.5311 0.9463 0.032 Uiso 1 1 calc R U . . .
H3B H 0.5753 0.4938 0.9904 0.032 Uiso 1 1 calc R U . . .
N1 N 0.54247(12) 0.57581(12) 0.8977(2) 0.0209(5) Uani 1 1 d . . . . .
N4 N 0.57989(13) 0.49377(13) 0.8309(2) 0.0239(5) Uani 1 1 d . . . . .
H4 H 0.6133 0.5189 0.7773 0.029 Uiso 1 1 calc R U . . .
N8 N 0.45834(12) 0.42359(12) 0.7178(2) 0.0237(6) Uani 1 1 d . . . . .
N11 N 0.42225(13) 0.50624(12) 0.7836(2) 0.0228(5) Uani 1 1 d . . . . .
H11 H 0.3912 0.4814 0.8404 0.027 Uiso 1 1 calc R U . . .
N1A N 0.34199(14) 0.30301(13) 0.7577(2) 0.0347(7) Uani 1 1 d . . . . .
N1B N 0.66189(13) 0.69912(12) 0.8867(2) 0.0258(6) Uani 1 1 d . . . . .
N2A N 0.30820(18) 0.25318(17) 0.6944(4) 0.0640(11) Uani 1 1 d . . . . .
N3B N 0.67858(13) 0.78505(12) 0.9632(2) 0.0339(6) Uani 1 1 d . . . . .
N3A N 0.3186(2) 0.20750(16) 0.7291(4) 0.0729(13) Uani 1 1 d . . . . .
N2B N 0.68952(13) 0.73685(13) 0.9707(2) 0.0298(6) Uani 1 1 d . . . . .
C5 C 0.56425(18) 0.42679(17) 0.8255(3) 0.0337(8) Uani 1 1 d . . . . .
H5A H 0.5285 0.4008 0.8739 0.040 Uiso 1 1 calc R U . . .
H5B H 0.6016 0.4235 0.8485 0.040 Uiso 1 1 calc R U . . .
C6 C 0.54600(18) 0.40097(17) 0.7167(3) 0.0351(8) Uani 1 1 d . . . . .
H6A H 0.5439 0.3591 0.7147 0.042 Uiso 1 1 calc R U . . .
H6B H 0.5810 0.4298 0.6691 0.042 Uiso 1 1 calc R U . . .
C7 C 0.48396(18) 0.39208(16) 0.6717(3) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.39730(15) 0.41256(16) 0.6773(3) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.3920 0.3972 0.6032 0.031 Uiso 1 1 calc R U . . .
C10 C 0.39660(16) 0.47562(16) 0.6808(3) 0.0264(7) Uani 1 1 d . . . . .
H10A H 0.4232 0.5040 0.6234 0.032 Uiso 1 1 calc R U . . .
H10B H 0.3525 0.4674 0.6718 0.032 Uiso 1 1 calc R U . . .
C12 C 0.43716(16) 0.57335(15) 0.7862(3) 0.0271(7) Uani 1 1 d . . . . .
H12A H 0.3995 0.5760 0.7628 0.033 Uiso 1 1 calc R U . . .
H12B H 0.4730 0.5993 0.7379 0.033 Uiso 1 1 calc R U . . .
C13 C 0.45535(16) 0.59954(16) 0.8976(3) 0.0269(7) Uani 1 1 d . . . . .
H13B H 0.4582 0.6418 0.8994 0.032 Uiso 1 1 calc R U . . .
H13C H 0.4200 0.5710 0.9448 0.032 Uiso 1 1 calc R U . . .
C14 C 0.51720(14) 0.60734(14) 0.9432(2) 0.0220(6) Uani 1 1 d . . . . .
C4A C 0.35831(18) 0.22875(17) 0.8123(4) 0.0461(9) Uani 1 1 d . . . . .
C4B C 0.64440(18) 0.77753(16) 0.8744(3) 0.0356(7) Uani 1 1 d . . . . .
H4B H 0.6305 0.8057 0.8504 0.043 Uiso 1 1 calc R U . . .
C5A C 0.37470(17) 0.29052(17) 0.8302(3) 0.0382(8) Uani 1 1 d . . . . .
H5AA H 0.4029 0.3186 0.8822 0.046 Uiso 1 1 calc R U . . .
C5B C 0.63325(15) 0.72210(16) 0.8250(3) 0.0312(7) Uani 1 1 d . . . . .
H5BA H 0.6105 0.7043 0.7617 0.037 Uiso 1 1 calc R U . . .
C6A C 0.34171(17) 0.36248(16) 0.7444(3) 0.0328(8) Uani 1 1 d . . . . .
H6AA H 0.3436 0.3810 0.8145 0.039 Uiso 1 1 calc R U . . .
H6AB H 0.3009 0.3531 0.7113 0.039 Uiso 1 1 calc R U . . .
C6B C 0.65968(15) 0.63791(15) 0.8813(3) 0.0251(6) Uani 1 1 d . . . . .
H6BA H 0.6997 0.6426 0.9104 0.030 Uiso 1 1 calc R U . . .
H6BB H 0.6567 0.6249 0.8069 0.030 Uiso 1 1 calc R U . . .
C7A C 0.3791(2) 0.18775(18) 0.8728(4) 0.0513(10) Uani 1 1 d . . . . .
H7AA H 0.3456 0.1611 0.9243 0.062 Uiso 1 1 calc R U . . .
H7AB H 0.3837 0.1588 0.8234 0.062 Uiso 1 1 calc R U . . .
C8A C 0.4420(2) 0.22811(18) 0.9302(3) 0.0463(9) Uani 1 1 d . . . . .
C9A C 0.49929(19) 0.24509(17) 0.8801(3) 0.0426(8) Uani 1 1 d . . . . .
H9A H 0.4989 0.2296 0.8115 0.051 Uiso 1 1 calc R U . . .
C10A C 0.5566(2) 0.28427(19) 0.9290(3) 0.0481(9) Uani 1 1 d . . . . .
H10C H 0.5953 0.2949 0.8940 0.058 Uiso 1 1 calc R U . . .
C11A C 0.5587(2) 0.3083(2) 1.0279(4) 0.0571(11) Uani 1 1 d . . . . .
H11A H 0.5985 0.3351 1.0613 0.069 Uiso 1 1 calc R U . . .
C12A C 0.5020(3) 0.2927(3) 1.0776(4) 0.0700(14) Uani 1 1 d . . . . .
H12C H 0.5028 0.3099 1.1450 0.084 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cu N1 1.964(3) . ?
Cu N8 1.973(3) . ?
Cu N11 2.007(3) . ?
Cu N4 2.015(3) . ?
O1 C14 1.259(4) . ?
O2 C7 1.257(4) . ?
C13A C12A 1.377(7) . ?
C13A C8A 1.398(6) . ?
C13A H13A 0.9500 . ?
C2 N1 1.471(4) . ?
C2 C3 1.518(5) . ?
C2 C6B 1.528(4) . ?
C2 H2 1.0000 . ?
C3 N4 1.478(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N1 C14 1.326(4) . ?
N4 C5 1.470(4) . ?
N4 H4 1.0000 . ?
N8 C7 1.335(4) . ?
N8 C9 1.457(4) . ?
N11 C12 1.477(4) . ?
N11 C10 1.480(4) . ?
N11 H11 1.0000 . ?
N1A N2A 1.337(4) . ?
N1A C5A 1.346(5) . ?
N1A C6A 1.452(5) . ?
N1B C5B 1.339(4) . ?
N1B N2B 1.349(4) . ?
N1B C6B 1.456(4) . ?
N2A N3A 1.325(5) . ?
N3B N2B 1.322(4) . ?
N3B C4B 1.359(5) . ?
N3A C4A 1.349(6) . ?
C5 C6 1.496(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C9 C10 1.535(5) . ?
C9 C6A 1.542(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.528(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.526(4) . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C4A C5A 1.360(5) . ?
C4A C7A 1.526(6) . ?
C4B C5B 1.381(5) . ?
C4B H4B 0.9500 . ?
C5A H5AA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7A C8A 1.523(6) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.389(6) . ?
C9A C10A 1.377(6) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.379(6) . ?
C10A H10C 0.9500 . ?
C11A C12A 1.381(7) . ?
C11A H11A 0.9500 . ?
C12A H12C 0.9500 . ?

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
N1 Cu N8 174.72(13) . . ?
N1 Cu N11 94.57(11) . . ?
N8 Cu N11 84.85(11) . . ?
N1 Cu N4 85.37(11) . . ?
N8 Cu N4 94.79(11) . . ?
N11 Cu N4 175.46(14) . . ?
C12A C13A C8A 120.6(4) . . ?
C12A C13A H13A 119.7 . . ?
C8A C13A H13A 119.7 . . ?
N1 C2 C3 108.2(3) . . ?
N1 C2 C6B 110.6(3) . . ?
C3 C2 C6B 110.2(3) . . ?
N1 C2 H2 109.3 . . ?
C3 C2 H2 109.3 . . ?
C6B C2 H2 109.3 . . ?
N4 C3 C2 110.0(3) . . ?
N4 C3 H3A 109.7 . . ?
C2 C3 H3A 109.7 . . ?
N4 C3 H3B 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C14 N1 C2 116.5(3) . . ?
C14 N1 Cu 129.2(2) . . ?
C2 N1 Cu 112.57(19) . . ?
C5 N4 C3 113.5(3) . . ?
C5 N4 Cu 111.3(2) . . ?
C3 N4 Cu 105.20(19) . . ?
C5 N4 H4 108.9 . . ?
C3 N4 H4 108.9 . . ?
Cu N4 H4 108.9 . . ?
C7 N8 C9 117.2(3) . . ?
C7 N8 Cu 127.5(2) . . ?
C9 N8 Cu 112.4(2) . . ?
C12 N11 C10 112.4(3) . . ?
C12 N11 Cu 109.85(19) . . ?
C10 N11 Cu 104.8(2) . . ?
C12 N11 H11 109.9 . . ?
C10 N11 H11 109.9 . . ?
Cu N11 H11 109.9 . . ?
N2A N1A C5A 112.0(3) . . ?
N2A N1A C6A 121.3(3) . . ?
C5A N1A C6A 126.7(3) . . ?
C5B N1B N2B 111.7(3) . . ?
C5B N1B C6B 129.1(3) . . ?
N2B N1B C6B 118.7(3) . . ?
N3A N2A N1A 105.4(4) . . ?
N2B N3B C4B 108.6(3) . . ?
N2A N3A C4A 109.9(3) . . ?
N3B N2B N1B 106.8(3) . . ?
N4 C5 C6 111.3(3) . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
N4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6A 107.7 . . ?
C7 C6 H6A 107.7 . . ?
C5 C6 H6B 107.7 . . ?
C7 C6 H6B 107.7 . . ?
H6A C6 H6B 107.1 . . ?
O2 C7 N8 125.4(4) . . ?
O2 C7 C6 117.1(3) . . ?
N8 C7 C6 117.5(3) . . ?
N8 C9 C10 108.8(3) . . ?
N8 C9 C6A 110.7(3) . . ?
C10 C9 C6A 109.1(3) . . ?
N8 C9 H9 109.4 . . ?
C10 C9 H9 109.4 . . ?
C6A C9 H9 109.4 . . ?
N11 C10 C9 108.2(3) . . ?
N11 C10 H10A 110.1 . . ?
C9 C10 H10A 110.1 . . ?
N11 C10 H10B 110.1 . . ?
C9 C10 H10B 110.1 . . ?
H10A C10 H10B 108.4 . . ?
N11 C12 C13 109.8(3) . . ?
N11 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N11 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13B 107.9 . . ?
C12 C13 H13B 107.9 . . ?
C14 C13 H13C 107.9 . . ?
C12 C13 H13C 107.9 . . ?
H13B C13 H13C 107.2 . . ?
O1 C14 N1 125.6(3) . . ?
O1 C14 C13 116.5(3) . . ?
N1 C14 C13 117.9(3) . . ?
N3A C4A C5A 108.1(4) . . ?
N3A C4A C7A 123.6(3) . . ?
C5A C4A C7A 128.3(4) . . ?
N3B C4B C5B 108.7(3) . . ?
N3B C4B H4B 125.6 . . ?
C5B C4B H4B 125.6 . . ?
N1A C5A C4A 104.5(3) . . ?
N1A C5A H5AA 127.8 . . ?
C4A C5A H5AA 127.8 . . ?
N1B C5B C4B 104.1(3) . . ?
N1B C5B H5BA 127.9 . . ?
C4B C5B H5BA 127.9 . . ?
N1A C6A C9 114.1(3) . . ?
N1A C6A H6AA 108.7 . . ?
C9 C6A H6AA 108.7 . . ?
N1A C6A H6AB 108.7 . . ?
C9 C6A H6AB 108.7 . . ?
H6AA C6A H6AB 107.6 . . ?
N1B C6B C2 112.1(2) . . ?
N1B C6B H6BA 109.2 . . ?
C2 C6B H6BA 109.2 . . ?
N1B C6B H6BB 109.2 . . ?
C2 C6B H6BB 109.2 . . ?
H6BA C6B H6BB 107.9 . . ?
C8A C7A C4A 112.0(3) . . ?
C8A C7A H7AA 109.2 . . ?
C4A C7A H7AA 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
C4A C7A H7AB 109.2 . . ?
H7AA C7A H7AB 107.9 . . ?
C9A C8A C13A 118.2(4) . . ?
C9A C8A C7A 119.9(4) . . ?
C13A C8A C7A 121.8(4) . . ?
C10A C9A C8A 120.5(4) . . ?
C10A C9A H9A 119.8 . . ?
C8A C9A H9A 119.8 . . ?
C9A C10A C11A 121.1(4) . . ?
C9A C10A H10C 119.4 . . ?
C11A C10A H10C 119.4 . . ?
C10A C11A C12A 118.8(4) . . ?
C10A C11A H11A 120.6 . . ?
C12A C11A H11A 120.6 . . ?
C13A C12A C11A 120.7(4) . . ?
C13A C12A H12C 119.7 . . ?
C11A C12A H12C 119.7 . . ?

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
N1 C2 C3 N4 44.5(3) . . . . ?
C6B C2 C3 N4 -76.5(3) . . . . ?
C3 C2 N1 C14 144.3(3) . . . . ?
C6B C2 N1 C14 -94.9(3) . . . . ?
C3 C2 N1 Cu -22.1(3) . . . . ?
C6B C2 N1 Cu 98.7(2) . . . . ?
C2 C3 N4 C5 -166.5(3) . . . . ?
C2 C3 N4 Cu -44.5(3) . . . . ?
C5A N1A N2A N3A 1.4(5) . . . . ?
C6A N1A N2A N3A -179.2(4) . . . . ?
N1A N2A N3A C4A -0.2(6) . . . . ?
C4B N3B N2B N1B -0.2(3) . . . . ?
C5B N1B N2B N3B 0.0(3) . . . . ?
C6B N1B N2B N3B -172.6(3) . . . . ?
C3 N4 C5 C6 -175.5(3) . . . . ?
Cu N4 C5 C6 66.0(3) . . . . ?
N4 C5 C6 C7 -68.0(4) . . . . ?
C9 N8 C7 O2 4.3(5) . . . . ?
Cu N8 C7 O2 -154.7(3) . . . . ?
C9 N8 C7 C6 -177.2(3) . . . . ?
Cu N8 C7 C6 23.7(5) . . . . ?
C5 C6 C7 O2 -163.0(3) . . . . ?
C5 C6 C7 N8 18.4(5) . . . . ?
C7 N8 C9 C10 -143.0(3) . . . . ?
Cu N8 C9 C10 19.1(3) . . . . ?
C7 N8 C9 C6A 97.3(3) . . . . ?
Cu N8 C9 C6A -100.6(3) . . . . ?
C12 N11 C10 C9 167.1(3) . . . . ?
Cu N11 C10 C9 47.9(3) . . . . ?
N8 C9 C10 N11 -44.8(3) . . . . ?
C6A C9 C10 N11 76.0(3) . . . . ?
C10 N11 C12 C13 172.9(3) . . . . ?
Cu N11 C12 C13 -70.8(3) . . . . ?
N11 C12 C13 C14 66.8(4) . . . . ?
C2 N1 C14 O1 -1.9(5) . . . . ?
Cu N1 C14 O1 161.9(2) . . . . ?
C2 N1 C14 C13 178.3(3) . . . . ?
Cu N1 C14 C13 -17.9(4) . . . . ?
C12 C13 C14 O1 162.1(3) . . . . ?
C12 C13 C14 N1 -18.0(4) . . . . ?
N2A N3A C4A C5A -1.0(6) . . . . ?
N2A N3A C4A C7A 178.7(4) . . . . ?
N2B N3B C4B C5B 0.4(4) . . . . ?
N2A N1A C5A C4A -2.0(5) . . . . ?
C6A N1A C5A C4A 178.6(3) . . . . ?
N3A C4A C5A N1A 1.8(5) . . . . ?
C7A C4A C5A N1A -177.9(4) . . . . ?
N2B N1B C5B C4B 0.3(4) . . . . ?
C6B N1B C5B C4B 171.8(3) . . . . ?
N3B C4B C5B N1B -0.4(4) . . . . ?
N2A N1A C6A C9 -94.5(4) . . . . ?
C5A N1A C6A C9 84.8(4) . . . . ?
N8 C9 C6A N1A -53.3(4) . . . . ?
C10 C9 C6A N1A -172.9(3) . . . . ?
C5B N1B C6B C2 -87.2(4) . . . . ?
N2B N1B C6B C2 83.9(3) . . . . ?
N1 C2 C6B N1B 61.1(3) . . . . ?
C3 C2 C6B N1B -179.3(3) . . . . ?
N3A C4A C7A C8A 156.5(4) . . . . ?
C5A C4A C7A C8A -23.8(6) . . . . ?
C12A C13A C8A C9A 0.2(7) . . . . ?
C12A C13A C8A C7A -175.3(5) . . . . ?
C4A C7A C8A C9A -89.5(4) . . . . ?
C4A C7A C8A C13A 86.0(5) . . . . ?
C13A C8A C9A C10A 1.0(6) . . . . ?
C7A C8A C9A C10A 176.6(3) . . . . ?
C8A C9A C10A C11A -0.9(6) . . . . ?
C9A C10A C11A C12A -0.4(7) . . . . ?
C8A C13A C12A C11A -1.6(8) . . . . ?
C10A C11A C12A C13A 1.7(8) . . . . ?

_refine_diff_density_max         0.286
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045

_shelxl_version_number           2014-3



# SQUEEZE RESULTS (Version = 301214)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 460 117 ' '
2 0.333 0.667 -0.333 465 117 ' '
3 0.667 0.333 0.334 461 117 ' '
# Missing Reflections Below sin(th)/lambda= 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 2 0 1.684
-1 1 1 1.870
0 2 1 2.516
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL shelxt_b.res in R3
CELL   24.1919   24.1919   12.7495     90.00     90.00    120.00
SPGR R3
# Solvent Accessible Volume =    1424.6
# Electrons Found in S.A.V. =     347.2
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 1.000 1.002 0.313 !       5.08 eA-3
C102 0.904 0.059 0.130 !       3.47 eA-3
C103 0.529 0.719 0.547 !       2.01 eA-3
C104 0.008 0.025 0.215 !       1.92 eA-3
C105 1.000 1.004 0.797 !       1.70 eA-3
C106 0.030 0.009 0.956 !       1.59 eA-3
C107 0.859 0.429 0.375 !       1.54 eA-3
C108 1.000 0.996 0.047 !       1.18 eA-3
C109 0.189 0.445 0.642 !       1.17 eA-3
C110 0.264 0.734 0.606 !       1.14 eA-3
C111 0.655 0.307 0.472 !       1.04 eA-3
C112 0.336 0.673 0.561 !       0.96 eA-3
C113 0.226 0.425 0.676 !       0.94 eA-3
C114 0.718 0.353 0.392 !       0.91 eA-3
C115 0.155 0.055 0.007 !       0.91 eA-3
C116 0.575 0.789 0.722 !       0.87 eA-3
C117 0.248 0.431 0.720 !       0.84 eA-3
C118 0.224 0.117 0.969 !       0.82 eA-3
C119 0.640 0.412 0.263 !       0.75 eA-3
Q120 0.549 0.483 0.245 !       0.73 eA-3
C121 0.446 0.666 0.548 !       0.68 eA-3
C122 0.112 0.064 0.072 !       0.57 eA-3
C123 0.774 0.392 0.405 !       0.57 eA-3
C124 0.437 0.721 0.686 !       0.56 eA-3
C125 0.595 0.425 0.141 !       0.56 eA-3
The electron count of SQUEEZE and void shapes agree with one MeCN 
and one MeOH molecule per formula unit.
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeOH/MeCN'
####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1435292'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2015-11-25 downloaded from the CCDC.
;
_audit_creation_date             2015-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common            '[Cu(syn-25)]'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H30 Cu N10 O2, 2(H2 O)'
_chemical_formula_sum            'C23 H34 Cu N10 O4'
_chemical_formula_weight         578.14
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/4'
'-y+1/2, x+1/2, z+3/4'

_cell_length_a                   12.25040(10)
_cell_length_b                   12.25040(10)
_cell_length_c                   42.3729(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6359.00(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    21229
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1430
_cell_measurement_theta_min      3.7090
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.1591
_exptl_crystal_size_mid          0.1423
_exptl_crystal_size_min          0.0455
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            89613
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         76.835
_diffrn_reflns_theta_min         3.756
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.4508
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Atlas
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.704
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6396
_reflns_number_total             6691
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    SIR2012
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.059
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 
;
 Flack x determined using 2467 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6691
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.043
_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)+(0.0516P)²+5.4498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1083
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All O(H,H) groups
2. Restrained distances
 N4-H4 = N11-H11
 0.96 with sigma of 0.02
 H2WA-H2WB
 1.56 with sigma of 0.01
 H1WA-H1WB
 1.56 with sigma of 0.02
 O2W-H2WA = O2W-H2WB
 1 with sigma of 0.01
 O1W-H1WA = O1W-H1WB
 1 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C2(H2), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C6A(H6AA,H6AB), C6B(H6BA,H6BB),
 C7A(H7AA,H7AB), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
3.c Aromatic/amide H refined with riding coordinates:
 C4B(H4B), C5A(H5AA), C5B(H5BA), C9A(H9A), C10A(H10C), C11A(H11A), C12A(H12C),
 C13A(H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.77124(4) 0.78694(4) 0.58252(2) 0.02171(13) Uani 1 1 d . . . . .
O1 O 1.10905(19) 0.8086(2) 0.57779(6) 0.0231(5) Uani 1 1 d . . . . .
O2 O 0.4333(2) 0.7587(2) 0.57556(6) 0.0266(6) Uani 1 1 d . . . . .
N1 N 0.9297(2) 0.7661(2) 0.58484(7) 0.0204(6) Uani 1 1 d . . . . .
N1A N 1.0338(3) 0.4951(2) 0.55631(7) 0.0237(6) Uani 1 1 d . . . . .
N2A N 0.9743(3) 0.4156(3) 0.54284(8) 0.0303(7) Uani 1 1 d . . . . .
N3A N 1.0270(3) 0.3239(3) 0.54780(8) 0.0338(8) Uani 1 1 d . . . . .
N4 N 0.7637(2) 0.6237(2) 0.58625(7) 0.0207(6) Uani 1 1 d D . . . .
H4 H 0.756(4) 0.595(3) 0.5653(6) 0.025 Uiso 1 1 d DR . . . .
N1B N 0.5350(3) 1.0439(3) 0.52772(7) 0.0258(6) Uani 1 1 d . . . . .
N2B N 0.6110(3) 1.1055(3) 0.51309(8) 0.0328(8) Uani 1 1 d . . . . .
N3B N 0.5654(3) 1.1994(3) 0.50642(8) 0.0377(8) Uani 1 1 d . . . . .
N8 N 0.6131(2) 0.8084(2) 0.57979(7) 0.0221(6) Uani 1 1 d . . . . .
N11 N 0.7809(2) 0.9485(2) 0.57393(7) 0.0200(6) Uani 1 1 d D . . . .
H11 H 0.792(4) 0.959(4) 0.5511(6) 0.024 Uiso 1 1 d DR . . . .
C2 C 0.9618(3) 0.6504(3) 0.58808(8) 0.0208(7) Uani 1 1 d . . . . .
H2 H 1.0257 0.6451 0.6027 0.025 Uiso 1 1 calc R . . . .
C3 C 0.8651(3) 0.5898(3) 0.60244(9) 0.0215(7) Uani 1 1 d . . . . .
H3A H 0.8756 0.5101 0.6001 0.026 Uiso 1 1 calc R . . . .
H3B H 0.8598 0.6066 0.6252 0.026 Uiso 1 1 calc R . . . .
C4A C 1.1192(3) 0.3443(3) 0.56445(10) 0.0296(8) Uani 1 1 d . . . . .
C4B C 0.4604(4) 1.1976(4) 0.51672(10) 0.0364(9) Uani 1 1 d . . . . .
H4B H 0.4095 1.2557 0.5147 0.044 Uiso 1 1 calc R . . . .
C5 C 0.6650(3) 0.5892(3) 0.60361(9) 0.0216(7) Uani 1 1 d . . . . .
H5A H 0.6632 0.6260 0.6244 0.026 Uiso 1 1 calc R . . . .
H5B H 0.6680 0.5095 0.6073 0.026 Uiso 1 1 calc R . . . .
C5A C 1.1246(3) 0.4545(3) 0.56996(9) 0.0282(8) Uani 1 1 d . . . . .
H5AA H 1.1799 0.4935 0.5809 0.034 Uiso 1 1 calc R . . . .
C5B C 0.4399(3) 1.0987(3) 0.53040(10) 0.0322(9) Uani 1 1 d . . . . .
H5BA H 0.3738 1.0741 0.5397 0.039 Uiso 1 1 calc R . . . .
C6 C 0.5611(3) 0.6169(3) 0.58540(10) 0.0263(8) Uani 1 1 d . . . . .
H6A H 0.5663 0.5819 0.5644 0.032 Uiso 1 1 calc R . . . .
H6B H 0.4990 0.5826 0.5966 0.032 Uiso 1 1 calc R . . . .
C6A C 0.9954(3) 0.6080(3) 0.55541(9) 0.0247(7) Uani 1 1 d . . . . .
H6AA H 0.9321 0.6130 0.5410 0.030 Uiso 1 1 calc R . . . .
H6AB H 1.0540 0.6550 0.5469 0.030 Uiso 1 1 calc R . . . .
C6B C 0.5626(3) 0.9333(3) 0.53743(9) 0.0256(7) Uani 1 1 d . . . . .
H6BA H 0.6293 0.9099 0.5261 0.031 Uiso 1 1 calc R . . . .
H6BB H 0.5026 0.8836 0.5312 0.031 Uiso 1 1 calc R . . . .
C7 C 0.5338(3) 0.7359(3) 0.58038(8) 0.0219(7) Uani 1 1 d . . . . .
C7A C 1.1922(3) 0.2538(4) 0.57521(10) 0.0365(9) Uani 1 1 d . . . . .
H7AA H 1.2690 0.2738 0.5708 0.044 Uiso 1 1 calc R . . . .
H7AB H 1.1752 0.1870 0.5630 0.044 Uiso 1 1 calc R . . . .
C8A C 1.1799(3) 0.2293(3) 0.61021(10) 0.0297(8) Uani 1 1 d . . . . .
C9 C 0.5821(3) 0.9229(3) 0.57315(9) 0.0218(7) Uani 1 1 d . . . . .
H9 H 0.5137 0.9417 0.5848 0.026 Uiso 1 1 calc R . . . .
C9A C 1.0766(3) 0.2168(3) 0.62354(9) 0.0299(8) Uani 1 1 d . . . . .
H9A H 1.0136 0.2232 0.6106 0.036 Uiso 1 1 calc R . . . .
C10 C 0.6755(3) 0.9942(3) 0.58477(9) 0.0207(7) Uani 1 1 d . . . . .
H10A H 0.6668 1.0693 0.5765 0.025 Uiso 1 1 calc R . . . .
H10B H 0.6745 0.9975 0.6081 0.025 Uiso 1 1 calc R . . . .
C10A C 1.0652(4) 0.1949(4) 0.65551(10) 0.0381(10) Uani 1 1 d . . . . .
H10C H 0.9945 0.1857 0.6644 0.046 Uiso 1 1 calc R . . . .
C11A C 1.1572(5) 0.1866(4) 0.67451(11) 0.0446(12) Uani 1 1 d . . . . .
H11A H 1.1496 0.1717 0.6964 0.053 Uiso 1 1 calc R . . . .
C12 C 0.8762(3) 0.9994(3) 0.58949(9) 0.0234(7) Uani 1 1 d . . . . .
H12A H 0.8738 0.9838 0.6124 0.028 Uiso 1 1 calc R . . . .
H12B H 0.8730 1.0796 0.5866 0.028 Uiso 1 1 calc R . . . .
C12A C 1.2596(4) 0.1999(3) 0.66156(12) 0.0439(11) Uani 1 1 d . . . . .
H12C H 1.3227 0.1956 0.6746 0.053 Uiso 1 1 calc R . . . .
C13 C 0.9831(3) 0.9560(3) 0.57572(9) 0.0245(7) Uani 1 1 d . . . . .
H13A H 0.9830 0.9719 0.5528 0.029 Uiso 1 1 calc R . . . .
H13B H 1.0437 0.9984 0.5852 0.029 Uiso 1 1 calc R . . . .
C13A C 1.2703(3) 0.2196(3) 0.62935(11) 0.0360(9) Uani 1 1 d . . . . .
H13C H 1.3411 0.2264 0.6204 0.043 Uiso 1 1 calc R . . . .
C14 C 1.0093(3) 0.8358(3) 0.57985(8) 0.0203(6) Uani 1 1 d . . . . .
O1W O 1.2576(2) 0.6670(2) 0.60705(6) 0.0265(5) Uani 1 1 d D . . . .
H1WA H 1.199(2) 0.713(3) 0.5983(10) 0.032 Uiso 1 1 d DR . . . .
H1WB H 1.3260(19) 0.700(3) 0.5987(10) 0.032 Uiso 1 1 d DR . . . .
O2W O 0.2831(3) 0.9233(3) 0.55866(9) 0.0489(8) Uani 1 1 d D . . . .
H2WA H 0.214(2) 0.895(4) 0.5679(12) 0.059 Uiso 1 1 d DR . . . .
H2WB H 0.339(3) 0.869(4) 0.5655(13) 0.059 Uiso 1 1 d DR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.961(3) . ?
Cu1 N4 2.008(3) . ?
Cu1 N8 1.959(3) . ?
Cu1 N11 2.015(3) . ?
O1 C14 1.269(4) . ?
O2 C7 1.279(4) . ?
N1 C2 1.477(4) . ?
N1 C14 1.313(5) . ?
N1A N2A 1.343(5) . ?
N1A C5A 1.350(5) . ?
N1A C6A 1.461(4) . ?
N2A N3A 1.312(5) . ?
N3A C4A 1.355(6) . ?
N4 H4 0.96(2) . ?
N4 C3 1.479(4) . ?
N4 C5 1.477(4) . ?
N1B N2B 1.349(4) . ?
N1B C5B 1.350(5) . ?
N1B C6B 1.455(5) . ?
N2B N3B 1.309(5) . ?
N3B C4B 1.359(6) . ?
N8 C7 1.316(5) . ?
N8 C9 1.481(5) . ?
N11 H11 0.98(2) . ?
N11 C10 1.480(4) . ?
N11 C12 1.479(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(5) . ?
C2 C6A 1.535(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4A C5A 1.372(6) . ?
C4A C7A 1.496(5) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.366(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.526(5) . ?
C5A H5AA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.511(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C9 1.537(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.521(6) . ?
C8A C9A 1.394(5) . ?
C8A C13A 1.378(6) . ?
C9 H9 1.0000 . ?
C9 C10 1.522(5) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.388(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10A H10C 0.9500 . ?
C10A C11A 1.389(7) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.379(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(5) . ?
C12A H12C 0.9500 . ?
C12A C13A 1.392(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.517(5) . ?
C13A H13C 0.9500 . ?
O1W H1WA 0.985(13) . ?
O1W H1WB 0.994(13) . ?
O2W H2WA 0.995(13) . ?
O2W H2WB 0.998(13) . ?

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
N1 Cu1 N4 84.93(12) . . ?
N1 Cu1 N11 94.54(13) . . ?
N4 Cu1 N11 174.07(13) . . ?
N8 Cu1 N1 179.45(14) . . ?
N8 Cu1 N4 95.32(13) . . ?
N8 Cu1 N11 85.16(12) . . ?
C2 N1 Cu1 113.2(2) . . ?
C14 N1 Cu1 129.9(2) . . ?
C14 N1 C2 116.2(3) . . ?
N2A N1A C5A 111.2(3) . . ?
N2A N1A C6A 120.0(3) . . ?
C5A N1A C6A 128.7(3) . . ?
N3A N2A N1A 106.6(3) . . ?
N2A N3A C4A 109.6(3) . . ?
Cu1 N4 H4 107(3) . . ?
C3 N4 Cu1 106.1(2) . . ?
C3 N4 H4 114(3) . . ?
C5 N4 Cu1 111.2(2) . . ?
C5 N4 H4 106(3) . . ?
C5 N4 C3 112.1(3) . . ?
N2B N1B C5B 110.8(3) . . ?
N2B N1B C6B 119.4(3) . . ?
C5B N1B C6B 129.8(3) . . ?
N3B N2B N1B 107.3(3) . . ?
N2B N3B C4B 108.7(3) . . ?
C7 N8 Cu1 129.7(3) . . ?
C7 N8 C9 117.0(3) . . ?
C9 N8 Cu1 113.1(2) . . ?
Cu1 N11 H11 108(3) . . ?
C10 N11 Cu1 105.3(2) . . ?
C10 N11 H11 112(3) . . ?
C12 N11 Cu1 112.3(2) . . ?
C12 N11 H11 106(3) . . ?
C12 N11 C10 113.0(3) . . ?
N1 C2 H2 109.2 . . ?
N1 C2 C3 107.3(3) . . ?
N1 C2 C6A 108.2(3) . . ?
C3 C2 H2 109.2 . . ?
C3 C2 C6A 113.8(3) . . ?
C6A C2 H2 109.2 . . ?
N4 C3 C2 109.3(3) . . ?
N4 C3 H3A 109.8 . . ?
N4 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
N3A C4A C5A 108.1(4) . . ?
N3A C4A C7A 121.4(4) . . ?
C5A C4A C7A 130.4(4) . . ?
N3B C4B H4B 125.5 . . ?
N3B C4B C5B 108.9(4) . . ?
C5B C4B H4B 125.5 . . ?
N4 C5 H5A 109.3 . . ?
N4 C5 H5B 109.3 . . ?
N4 C5 C6 111.5(3) . . ?
H5A C5 H5B 108.0 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N1A C5A C4A 104.5(4) . . ?
N1A C5A H5AA 127.8 . . ?
C4A C5A H5AA 127.8 . . ?
N1B C5B C4B 104.3(4) . . ?
N1B C5B H5BA 127.8 . . ?
C4B C5B H5BA 127.8 . . ?
C5 C6 H6A 107.8 . . ?
C5 C6 H6B 107.8 . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 C5 118.1(3) . . ?
C7 C6 H6A 107.8 . . ?
C7 C6 H6B 107.8 . . ?
N1A C6A C2 112.5(3) . . ?
N1A C6A H6AA 109.1 . . ?
N1A C6A H6AB 109.1 . . ?
C2 C6A H6AA 109.1 . . ?
C2 C6A H6AB 109.1 . . ?
H6AA C6A H6AB 107.8 . . ?
N1B C6B H6BA 109.0 . . ?
N1B C6B H6BB 109.0 . . ?
N1B C6B C9 113.1(3) . . ?
H6BA C6B H6BB 107.8 . . ?
C9 C6B H6BA 109.0 . . ?
C9 C6B H6BB 109.0 . . ?
O2 C7 N8 124.1(3) . . ?
O2 C7 C6 116.6(3) . . ?
N8 C7 C6 119.3(3) . . ?
C4A C7A H7AA 109.1 . . ?
C4A C7A H7AB 109.1 . . ?
C4A C7A C8A 112.6(3) . . ?
H7AA C7A H7AB 107.8 . . ?
C8A C7A H7AA 109.1 . . ?
C8A C7A H7AB 109.1 . . ?
C9A C8A C7A 120.5(4) . . ?
C13A C8A C7A 120.8(4) . . ?
C13A C8A C9A 118.8(4) . . ?
N8 C9 C6B 107.8(3) . . ?
N8 C9 H9 109.8 . . ?
N8 C9 C10 106.8(3) . . ?
C6B C9 H9 109.8 . . ?
C10 C9 C6B 112.8(3) . . ?
C10 C9 H9 109.8 . . ?
C8A C9A H9A 119.7 . . ?
C10A C9A C8A 120.6(4) . . ?
C10A C9A H9A 119.7 . . ?
N11 C10 C9 109.8(3) . . ?
N11 C10 H10A 109.7 . . ?
N11 C10 H10B 109.7 . . ?
C9 C10 H10A 109.7 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
C9A C10A H10C 120.1 . . ?
C9A C10A C11A 119.8(5) . . ?
C11A C10A H10C 120.1 . . ?
C10A C11A H11A 120.0 . . ?
C12A C11A C10A 119.9(4) . . ?
C12A C11A H11A 120.0 . . ?
N11 C12 H12A 109.4 . . ?
N11 C12 H12B 109.4 . . ?
N11 C12 C13 111.1(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11A C12A H12C 120.1 . . ?
C11A C12A C13A 119.7(4) . . ?
C13A C12A H12C 120.1 . . ?
C12 C13 H13A 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C8A C13A C12A 121.1(4) . . ?
C8A C13A H13C 119.4 . . ?
C12A C13A H13C 119.4 . . ?
O1 C14 N1 123.7(3) . . ?
O1 C14 C13 116.8(3) . . ?
N1 C14 C13 119.5(3) . . ?
H1WA O1W H1WB 104(2) . . ?
H2WA O2W H2WB 103.8(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C2 C3 -23.8(3) . . . . ?
Cu1 N1 C2 C6A 99.3(3) . . . . ?
Cu1 N1 C14 O1 -169.7(3) . . . . ?
Cu1 N1 C14 C13 9.3(5) . . . . ?
Cu1 N4 C3 C2 -44.7(3) . . . . ?
Cu1 N4 C5 C6 65.8(3) . . . . ?
Cu1 N8 C7 O2 -173.4(3) . . . . ?
Cu1 N8 C7 C6 3.4(5) . . . . ?
Cu1 N8 C9 C6B 96.7(3) . . . . ?
Cu1 N8 C9 C10 -24.8(3) . . . . ?
Cu1 N11 C10 C9 -45.3(3) . . . . ?
Cu1 N11 C12 C13 65.4(3) . . . . ?
N1 C2 C3 N4 45.2(4) . . . . ?
N1 C2 C6A N1A 177.2(3) . . . . ?
N1A N2A N3A C4A 0.3(4) . . . . ?
N2A N1A C5A C4A -0.2(4) . . . . ?
N2A N1A C6A C2 111.4(4) . . . . ?
N2A N3A C4A C5A -0.4(5) . . . . ?
N2A N3A C4A C7A 176.3(4) . . . . ?
N3A C4A C5A N1A 0.4(4) . . . . ?
N3A C4A C7A C8A -103.8(5) . . . . ?
N4 C5 C6 C7 -65.7(4) . . . . ?
N1B N2B N3B C4B -0.1(4) . . . . ?
N1B C6B C9 N8 -178.1(3) . . . . ?
N1B C6B C9 C10 -60.4(4) . . . . ?
N2B N1B C5B C4B 0.0(5) . . . . ?
N2B N1B C6B C9 104.4(4) . . . . ?
N2B N3B C4B C5B 0.1(5) . . . . ?
N3B C4B C5B N1B -0.1(5) . . . . ?
N8 C9 C10 N11 46.4(4) . . . . ?
N11 C12 C13 C14 -63.9(4) . . . . ?
C2 N1 C14 O1 0.0(5) . . . . ?
C2 N1 C14 C13 179.0(3) . . . . ?
C3 N4 C5 C6 -175.6(3) . . . . ?
C3 C2 C6A N1A -63.6(4) . . . . ?
C4A C7A C8A C9A 48.0(5) . . . . ?
C4A C7A C8A C13A -131.7(4) . . . . ?
C5 N4 C3 C2 -166.3(3) . . . . ?
C5 C6 C7 O2 -156.1(3) . . . . ?
C5 C6 C7 N8 26.9(5) . . . . ?
C5A N1A N2A N3A 0.0(4) . . . . ?
C5A N1A C6A C2 -67.1(5) . . . . ?
C5A C4A C7A C8A 72.1(6) . . . . ?
C5B N1B N2B N3B 0.1(4) . . . . ?
C5B N1B C6B C9 -77.1(5) . . . . ?
C6A N1A N2A N3A -178.8(3) . . . . ?
C6A N1A C5A C4A 178.4(3) . . . . ?
C6A C2 C3 N4 -74.4(4) . . . . ?
C6B N1B N2B N3B 178.9(3) . . . . ?
C6B N1B C5B C4B -178.6(4) . . . . ?
C6B C9 C10 N11 -71.8(4) . . . . ?
C7 N8 C9 C6B -77.8(4) . . . . ?
C7 N8 C9 C10 160.7(3) . . . . ?
C7A C4A C5A N1A -176.0(4) . . . . ?
C7A C8A C9A C10A -179.7(4) . . . . ?
C7A C8A C13A C12A 178.4(4) . . . . ?
C8A C9A C10A C11A 0.7(6) . . . . ?
C9 N8 C7 O2 0.1(5) . . . . ?
C9 N8 C7 C6 176.9(3) . . . . ?
C9A C8A C13A C12A -1.4(6) . . . . ?
C9A C10A C11A C12A -0.1(7) . . . . ?
C10 N11 C12 C13 -175.6(3) . . . . ?
C10A C11A C12A C13A -1.2(7) . . . . ?
C11A C12A C13A C8A 2.0(6) . . . . ?
C12 N11 C10 C9 -168.3(3) . . . . ?
C12 C13 C14 O1 -157.9(3) . . . . ?
C12 C13 C14 N1 23.0(5) . . . . ?
C13A C8A C9A C10A 0.0(6) . . . . ?
C14 N1 C2 C3 164.7(3) . . . . ?
C14 N1 C2 C6A -72.1(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.014 0.197 0.000 330 90 ' '
2 -0.121 1.045 0.250 331 89 ' '
3 -0.143 0.092 0.500 332 89 ' '
4 0.094 -0.067 0.750 331 89 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL katalin-nip037-38-3 in P 41 21 2
CELL   12.2504   12.2504   42.3729     90.00     90.00     90.00
SPGR P43212
# Solvent Accessible Volume =    1382.5
# Electrons Found in S.A.V. =     358.8
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.669 0.388 0.484 !      11.89 eA-3
C102 0.472 0.325 0.259 !       8.81 eA-3
C103 0.277 0.415 0.024 !       7.42 eA-3
C104 0.013 0.821-0.002 !       7.06 eA-3
C105 0.732 0.766 0.484 !       6.43 eA-3
C106 0.268 1.002 0.725 !       6.29 eA-3
C107 0.953 0.830 0.494 !       6.24 eA-3
C108 0.547 0.542 0.009 !       5.48 eA-3
C109 0.329 0.383 0.260 !       3.98 eA-3
C110 0.704 0.332 0.249 !       1.70 eA-3
Q111 0.941 0.279 0.438 !       1.29 eA-3
C112 0.335 0.742 0.508 !       1.21 eA-3
Q113 0.343 0.735 0.901 !       1.14 eA-3
Q114 0.468 0.828 0.203 !       1.04 eA-3
Q115 0.393 0.287 0.172 !       0.99 eA-3
Q116 0.064 0.230 0.086 !       0.99 eA-3
Q117 0.059 0.208 0.930 !       0.99 eA-3
C118 0.732 0.150 0.239 !       0.92 eA-3
Q119 0.560 0.148 0.165 !       0.92 eA-3
Q120 0.782 0.449 0.424 !       0.90 eA-3
Q121 0.969 0.413 0.720 !       0.89 eA-3
Q122 0.064 0.274 0.743 !       0.88 eA-3
Q123 0.029 0.509 0.555 !       0.88 eA-3
Q124 0.982 0.298 0.735 !       0.85 eA-3
C125 0.533 0.294 0.991 !       0.83 eA-3
Q126 0.051 0.522 0.477 !       0.82 eA-3
C127 0.828 0.312 0.499 !       0.82 eA-3
Q128 0.374 0.926 0.649 !       0.81 eA-3
Q129 0.201 0.180 0.079 !       0.81 eA-3
Q130 0.610 0.806 0.575 !       0.79 eA-3
Q131 0.794 0.638 0.414 !       0.79 eA-3
C132 0.938 0.849 0.299 !       0.78 eA-3
Q133 0.534 0.737 0.580 !       0.78 eA-3
Q134 0.125 0.716 0.665 !       0.77 eA-3
C135 0.216 0.660 0.757 !       0.77 eA-3
Q136 0.738 0.508 0.702 !       0.75 eA-3
Q137 0.668 0.245 0.335 !       0.73 eA-3
Q138 0.247 0.319 0.094 !       0.73 eA-3
Q139 0.187 0.188 0.330 !       0.73 eA-3
C140 0.077 0.078-0.001 !       0.71 eA-3
Q141 0.923 0.387 0.179 !       0.71 eA-3
Q142 0.047 0.013 0.923 !       0.71 eA-3
C143 0.667 0.622 0.233 !       0.71 eA-3
Q144 0.253 0.764 0.835 !       0.71 eA-3
Q145 0.103 0.494 0.805 !       0.68 eA-3
Q146 0.189 0.558 0.030 !       0.67 eA-3
Q147 1.000 0.669 0.412 !       0.65 eA-3
Q148 0.655 0.365 0.991 !       0.64 eA-3
Q149 0.203 0.159 0.389 !       0.64 eA-3
Q150 0.346 0.532 0.971 !       0.64 eA-3
C151 0.715 0.942 0.249 !       0.63 eA-3
C152 0.158 0.014 0.768 !       0.62 eA-3
Q153 0.516 0.901 0.204 !       0.61 eA-3
C154 0.825 0.045 0.254 !       0.61 eA-3
Q155 0.788 0.919 0.842 !       0.60 eA-3
C156 0.415 0.600 0.969 !       0.60 eA-3
Q157 0.891 0.260-0.002 !       0.60 eA-3
Q158 0.705 0.431 0.874 !       0.59 eA-3
Q159 0.513 0.678 0.662 !       0.59 eA-3
Q160 0.764 0.740 0.576 !       0.58 eA-3
Q161 0.296 0.802 0.899 !       0.58 eA-3
Q162 0.765 0.298 0.594 !       0.57 eA-3
Q163 0.814 0.091 0.150 !       0.57 eA-3
Q164 0.300 0.759 0.178 !       0.57 eA-3
Q165 0.254 0.579 0.734 !       0.57 eA-3
C166 0.831 0.913 0.017 !       0.56 eA-3
Q167 0.112 0.333 0.562 !       0.55 eA-3
Q168 1.003 0.864 0.577 !       0.55 eA-3
Q169 0.262 0.886 0.664 !       0.55 eA-3
Q170 0.033 0.620 0.322 !       0.54 eA-3
Q171 0.048 0.856 0.665 !       0.54 eA-3
C172 0.989 0.796 0.516 !       0.54 eA-3
C173 0.092 0.682 0.767 !       0.54 eA-3
C174 0.078 0.868 0.773 !       0.54 eA-3
Q175 0.388 0.252 0.765 !       0.54 eA-3
C176 0.718 0.788 0.515 !       0.54 eA-3
C177 0.879 0.901 0.485 !       0.53 eA-3
Q178 0.998 0.109 0.916 !       0.52 eA-3
Q179 0.766 0.084 0.490 !       0.51 eA-3
Q180 0.781 0.823 0.351 !       0.51 eA-3
Q181 0.204 0.285 0.374 !       0.51 eA-3
Q182 0.127 0.595 0.492 !       0.51 eA-3
C183 0.033 0.977 0.287 !       0.50 eA-3
The electron count of SQUEEZE and void shapes agree with
four water molecules per asymmetric unit. Totaly there are six water
molecules with 2 water molecules modelled per asymmetric unit.
;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O/MeCN/MeOH'
