# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_12acsf03
_database_code_depnum_ccdc_archive 'CCDC 1935979'
loop_
_audit_author_name
_audit_author_address
'Alfonso Castineiras'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H39 Cl7 Cu6 N18 O41, 8(H2 O)'
_chemical_formula_sum            'C24 H55 Cl7 Cu6 N18 O49'
_chemical_formula_weight         2009.25

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'
Cl Cl 0.1484 0.1585 '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           148
_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'
'-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                   20.496(3)
_cell_length_b                   20.496(3)
_cell_length_c                   33.675(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     12251(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1949
_cell_measurement_theta_min      2.595
_cell_measurement_theta_max      26.175

_exptl_crystal_description       plate
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             6060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.865
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7645
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33712
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.667
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5630
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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       'SMART Software (Bruker, 1997)'
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SMART Software (Bruker, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Solvent molecules (observed from the difference Fourier maps) could not be
 identified because of significant disorder and/or partial occupancy, they
 were SQUEEZE'd out using PLATON.

 The problem of disorder around the perchlorate site gave rise to rather
 elongated ellipsoids for Cl3, O31, O32, O33 and O34.
 
 Final refinement included a) the displacement-coefficient restrains ISOR of
 0.01 for CL3, O31, O32, O33, O34, O7, and O8 to prevent these atoms can be
 split into two positions, b) bond-length restrains DFIX of 1.50(5)
 angstrom's for CL3-O31, CL3-O32, CL3-O33, CL3-O34, and c) SADI for perchlorate
 ion of Cl3, to restrain these ions to be a regular tetrahedron.

 The large discrepancy between the R and wR values is due to the high thermal
 vibration present in perchlorate groups and crystallization water molecules.

 The low accuracy of the structure refinement derives from the weak diffracting
 power of the crystals. Nevertheless, the final results can be considered
 satisfactory from the chemical point of view.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1686P)²+259.2146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5630
_refine_ls_number_parameters     318
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.1021
_refine_ls_wR_factor_ref         0.3377
_refine_ls_wR_factor_gt          0.2846
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.37005(5) 0.59636(5) 0.07436(4) 0.0604(5) Uani 1 1 d . . . . .
Cu2 Cu 0.24715(7) 0.29889(6) 0.05544(6) 0.0877(7) Uani 1 1 d . . . . .
Cl1 Cl 0.3333 0.6667 -0.0172(2) 0.0715(14) Uani 1 3 d S T P . .
Cl2 Cl 0.25725(19) 0.3416(2) -0.04642(14) 0.1038(12) Uani 1 1 d . . . . .
O1 O 0.3333 0.6667 0.0893(4) 0.052(3) Uani 1 3 d S T P . .
O2 O 0.1415(4) 0.2646(4) 0.0721(3) 0.099(3) Uani 1 1 d . . . . .
H2A H 0.1353 0.2525 0.0999 0.149 Uiso 1 1 d R U . . .
H2B H 0.1079 0.2207 0.0570 0.149 Uiso 1 1 d R U . . .
O3 O 0.2171(5) 0.1943(4) 0.0410(5) 0.133(5) Uani 1 1 d . . . . .
H3A H 0.2368 0.1959 0.0149 0.199 Uiso 1 1 d R U . . .
H3B H 0.2371 0.1727 0.0593 0.199 Uiso 1 1 d R U . . .
O4 O 0.2810(13) 0.2886(12) 0.1317(10) 0.305(17) Uani 1 1 d . . . . .
H4A H 0.2332 0.2547 0.1436 0.457 Uiso 1 1 d R U . . .
H4B H 0.3043 0.3355 0.1459 0.457 Uiso 1 1 d R U . . .
O11 O 0.3534(7) 0.6160(6) -0.0015(4) 0.130(4) Uani 1 1 d . . . . .
O12 O 0.3333 0.6667 -0.0575(8) 0.154(9) Uani 1 3 d S T P . .
O17 O 0.3991(3) 0.5226(3) 0.0570(2) 0.065(2) Uani 1 1 d . . . . .
O21 O 0.2068(4) 0.3103(5) -0.0121(3) 0.096(3) Uani 1 1 d . . . . .
O22 O 0.2830(5) 0.2899(5) -0.0567(4) 0.114(4) Uani 1 1 d . . . . .
O23 O 0.2163(7) 0.3495(10) -0.0788(4) 0.155(5) Uani 1 1 d . . . . .
O24 O 0.3224(6) 0.4132(6) -0.0349(4) 0.121(4) Uani 1 1 d . . . . .
Cl3 Cl 0.4217(8) 0.5112(7) 0.1564(4) 0.289(6) Uani 1 1 d D U . . .
O31 O 0.3826(6) 0.5602(7) 0.1437(3) 0.122(4) Uani 1 1 d D U . . .
O32 O 0.4597(15) 0.4953(16) 0.1214(7) 0.326(15) Uani 1 1 d D U . . .
O33 O 0.4842(14) 0.5611(15) 0.1877(7) 0.326(15) Uani 1 1 d D U . . .
O34 O 0.3606(15) 0.4366(13) 0.1759(11) 0.85(8) Uani 1 1 d D U . . .
N11 N 0.3535(4) 0.3347(4) 0.0429(3) 0.072(3) Uani 1 1 d . . . . .
N18 N 0.2848(4) 0.4097(3) 0.0605(3) 0.061(2) Uani 1 1 d . . . . .
N20 N 0.2683(4) 0.5161(3) 0.0707(3) 0.056(2) Uani 1 1 d . . . . .
N21 N 0.4741(4) 0.6800(3) 0.0757(3) 0.058(2) Uani 1 1 d . . . . .
N22 N 0.5564(4) 0.6314(4) 0.0787(4) 0.097(4) Uani 1 1 d . . . . .
H22A H 0.5209 0.5856 0.0821 0.117 Uiso 1 1 d R U . . .
H22B H 0.6025 0.6416 0.0777 0.117 Uiso 1 1 d R U . . .
N23 N 0.1671(4) 0.4075(4) 0.0682(3) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.1377 0.3603 0.0637 0.087 Uiso 1 1 d R U . . .
C12 C 0.3859(7) 0.2934(6) 0.0345(5) 0.087(4) Uani 1 1 d . . . . .
H12 H 0.3559 0.2413 0.0328 0.104 Uiso 1 1 d R U . . .
C13 C 0.4589(7) 0.3231(6) 0.0288(5) 0.088(4) Uani 1 1 d . . . . .
H13 H 0.4782 0.2917 0.0227 0.106 Uiso 1 1 d R U . . .
C14 C 0.5075(6) 0.4006(6) 0.0316(4) 0.078(3) Uani 1 1 d . . . . .
H14 H 0.5589 0.4217 0.0271 0.094 Uiso 1 1 d R U . . .
C15 C 0.4745(6) 0.4439(5) 0.0411(4) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.5047 0.4957 0.0444 0.082 Uiso 1 1 d R U . . .
C16 C 0.3989(5) 0.4098(5) 0.0463(3) 0.060(3) Uani 1 1 d . . . . .
C17 C 0.3590(5) 0.4519(5) 0.0557(3) 0.060(3) Uani 1 1 d . . . . .
C19 C 0.2431(4) 0.4439(5) 0.0668(4) 0.062(3) Uani 1 1 d . . . . .
C22 C 0.5414(5) 0.6873(5) 0.0745(4) 0.072(3) Uani 1 1 d . . . . .
O5 O 0.0000 0.0000 0.0000 0.41(6) Uani 1 6 d S T P . .
O6 O 0.0278(6) 0.1542(6) 0.0331(5) 0.148(5) Uani 1 1 d . . . . .
O7 O 0.1921(14) 0.0881(10) 0.0924(6) 0.216(8) Uani 1 1 d . U . . .
O8 O 0.0999(15) 0.2326(16) 0.1480(8) 0.147(9) Uani 0.5 1 d . U P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0212(5) 0.0196(5) 0.1412(12) 0.0007(5) 0.0032(5) 0.0108(4)
Cu2 0.0411(7) 0.0223(5) 0.2005(19) -0.0024(7) -0.0015(8) 0.0164(5)
Cl1 0.0422(13) 0.0422(13) 0.130(5) 0.000 0.000 0.0211(6)
Cl2 0.0608(18) 0.104(3) 0.169(4) -0.003(2) -0.001(2) 0.0580(19)
O1 0.020(2) 0.020(2) 0.114(9) 0.000 0.000 0.0102(12)
O2 0.044(4) 0.026(3) 0.223(10) 0.005(4) 0.008(5) 0.014(3)
O3 0.069(5) 0.039(4) 0.298(15) -0.015(6) 0.001(7) 0.034(4)
O4 0.21(2) 0.180(18) 0.56(4) 0.17(2) 0.25(3) 0.129(16)
O11 0.132(9) 0.099(7) 0.203(12) 0.044(7) 0.051(8) 0.092(8)
O12 0.149(14) 0.149(14) 0.16(2) 0.000 0.000 0.075(7)
O17 0.025(3) 0.022(3) 0.148(6) 0.000(3) 0.008(3) 0.010(2)
O21 0.046(4) 0.093(6) 0.150(8) -0.025(6) -0.012(5) 0.036(4)
O22 0.049(4) 0.080(6) 0.226(12) -0.011(7) 0.010(6) 0.041(4)
O23 0.096(8) 0.229(16) 0.187(12) 0.006(11) -0.016(8) 0.118(11)
O24 0.090(7) 0.068(6) 0.195(11) 0.005(6) 0.016(7) 0.033(5)
Cl3 0.304(10) 0.281(9) 0.273(9) 0.010(7) 0.002(7) 0.140(7)
O31 0.103(6) 0.121(7) 0.129(7) 0.028(6) -0.010(5) 0.047(5)
O32 0.33(2) 0.32(2) 0.35(2) -0.071(16) 0.081(16) 0.177(17)
O33 0.30(2) 0.34(2) 0.32(2) 0.027(16) -0.077(16) 0.150(16)
O34 0.85(8) 0.83(8) 0.84(8) 0.02(2) -0.01(2) 0.41(4)
N11 0.043(4) 0.027(3) 0.153(9) -0.003(4) -0.008(5) 0.023(3)
N18 0.029(3) 0.019(3) 0.136(7) 0.000(4) 0.000(4) 0.013(3)
N20 0.026(3) 0.019(3) 0.127(7) -0.004(3) -0.003(4) 0.014(3)
N21 0.024(3) 0.022(3) 0.132(7) 0.004(4) 0.001(4) 0.014(3)
N22 0.029(4) 0.033(4) 0.234(13) 0.005(6) 0.012(6) 0.017(3)
N23 0.028(3) 0.019(3) 0.165(9) 0.002(4) 0.000(4) 0.008(3)
C12 0.061(6) 0.035(5) 0.176(13) -0.010(6) -0.010(7) 0.033(5)
C13 0.069(7) 0.057(6) 0.162(13) -0.024(7) -0.014(7) 0.049(6)
C14 0.051(6) 0.051(6) 0.150(11) -0.003(6) 0.004(6) 0.038(5)
C15 0.050(5) 0.041(5) 0.125(9) 0.002(5) 0.001(5) 0.031(4)
C16 0.051(5) 0.039(4) 0.106(8) 0.006(5) 0.008(5) 0.033(4)
C17 0.042(4) 0.030(4) 0.119(9) -0.002(4) -0.001(5) 0.027(4)
C19 0.027(4) 0.027(4) 0.133(9) -0.001(5) 0.001(5) 0.015(3)
C22 0.025(4) 0.028(4) 0.161(11) -0.001(5) 0.002(5) 0.012(3)
O5 0.033(7) 0.033(7) 1.16(18) 0.000 0.000 0.016(4)
O6 0.067(6) 0.064(6) 0.298(17) -0.005(8) -0.042(8) 0.022(5)
O7 0.263(17) 0.130(11) 0.261(15) 0.032(11) 0.036(13) 0.103(11)
O8 0.116(15) 0.143(16) 0.154(16) -0.011(13) 0.008(12) 0.043(12)

_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 N20 1.909(6) . y
Cu1 N21 1.957(6) . y
Cu1 O17 1.969(6) . y
Cu1 O1 1.995(3) . y
Cu1 O31 2.501(11) . y
Cu1 O11 2.634(14) . y
Cu1 Cu1 3.3437(16) 2_665 y
Cu1 Cu1 3.3437(16) 3_565 y
Cu1 Cu2 5.3448(16) . y
Cu2 O3 1.972(8) . y
Cu2 N11 1.968(8) . y
Cu2 O2 1.994(8) . y
Cu2 N18 2.008(6) . y
Cu2 O21 2.470(11) . y
Cu2 O4 2.69(3) . y
Cl1 O12 1.36(3) . ?
Cl1 O11 1.399(10) . ?
Cl1 O11 1.399(10) 3_565 ?
Cl1 O11 1.399(10) 2_665 ?
Cl2 O23 1.432(12) . ?
Cl2 O22 1.443(9) . ?
Cl2 O24 1.459(11) . ?
Cl2 O21 1.468(11) . ?
O1 Cu1 1.995(3) 3_565 ?
O1 Cu1 1.995(3) 2_665 ?
O2 H2A 0.9600 . ?
O2 H2B 0.9600 . ?
O3 H3A 0.9600 . ?
O3 H3B 0.9600 . ?
O4 H4A 0.9600 . ?
O4 H4B 0.9600 . ?
O17 C17 1.260(10) . ?
Cl3 O32 1.533(12) . ?
Cl3 O33 1.578(13) . ?
Cl3 O34 1.556(13) . ?
Cl3 O31 1.625(11) . ?
N11 C12 1.340(12) . ?
N11 C16 1.348(11) . ?
N18 C17 1.330(11) . ?
N18 C19 1.367(10) . ?
N20 C19 1.306(10) . ?
N20 N21 1.401(8) 3_565 ?
N21 C22 1.313(10) . ?
N21 N20 1.401(8) 2_665 ?
N22 C22 1.334(12) . ?
N22 H22A 0.8601 . ?
N22 H22B 0.8600 . ?
N23 C19 1.349(10) . ?
N23 C22 1.337(11) 3_565 ?
N23 H23 0.8600 . ?
C12 C13 1.318(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.355(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.491(11) . ?
C22 N23 1.337(11) 2_665 ?

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
N20 Cu1 N21 177.5(4) . . ?
N20 Cu1 O17 86.5(2) . . ?
N21 Cu1 O17 93.7(2) . . ?
N20 Cu1 O1 89.70(19) . . ?
N21 Cu1 O1 90.04(19) . . ?
O17 Cu1 O1 175.5(3) . . ?
N20 Cu1 O31 92.0(4) . . ?
N21 Cu1 O31 90.5(4) . . ?
O17 Cu1 O31 86.2(4) . . ?
O1 Cu1 O31 96.3(5) . . ?
N20 Cu1 O11 84.3(4) . . ?
N21 Cu1 O11 93.3(4) . . ?
O17 Cu1 O11 86.6(3) . . ?
O1 Cu1 O11 90.6(4) . . ?
O31 Cu1 O11 172.1(4) . . ?
N20 Cu1 Cu1 118.66(18) . 2_665 ?
N21 Cu1 Cu1 60.41(18) . 2_665 ?
O17 Cu1 Cu1 149.00(18) . 2_665 ?
O1 Cu1 Cu1 33.08(14) . 2_665 ?
O31 Cu1 Cu1 109.0(3) . 2_665 ?
O11 Cu1 Cu1 78.8(2) . 2_665 ?
N20 Cu1 Cu1 58.80(18) . 3_565 ?
N21 Cu1 Cu1 120.39(18) . 3_565 ?
O17 Cu1 Cu1 142.49(18) . 3_565 ?
O1 Cu1 Cu1 33.08(14) . 3_565 ?
O31 Cu1 Cu1 107.0(3) . 3_565 ?
O11 Cu1 Cu1 76.9(2) . 3_565 ?
Cu1 Cu1 Cu1 60.0 2_665 3_565 ?
N20 Cu1 Cu2 47.16(18) . . ?
N21 Cu1 Cu2 133.42(19) . . ?
O17 Cu1 Cu2 40.54(16) . . ?
O1 Cu1 Cu2 136.15(5) . . ?
O31 Cu1 Cu2 80.4(3) . . ?
O11 Cu1 Cu2 92.0(3) . . ?
Cu1 Cu1 Cu2 164.44(3) 2_665 . ?
Cu1 Cu1 Cu2 105.88(4) 3_565 . ?
O3 Cu2 N11 92.2(3) . . ?
O3 Cu2 O2 89.6(3) . . ?
N11 Cu2 O2 176.0(5) . . ?
O3 Cu2 N18 170.0(5) . . ?
N11 Cu2 N18 82.5(3) . . ?
O2 Cu2 N18 96.3(3) . . ?
O3 Cu2 O21 86.5(5) . . ?
N11 Cu2 O21 97.3(4) . . ?
O2 Cu2 O21 86.4(4) . . ?
N18 Cu2 O21 85.9(3) . . ?
O3 Cu2 O4 95.9(6) . . ?
N11 Cu2 O4 87.3(5) . . ?
O2 Cu2 O4 88.9(5) . . ?
N18 Cu2 O4 92.3(5) . . ?
O21 Cu2 O4 174.7(4) . . ?
O3 Cu2 Cu1 169.1(4) . . ?
N11 Cu2 Cu1 78.4(2) . . ?
O2 Cu2 Cu1 100.2(2) . . ?
N18 Cu2 Cu1 5.1(2) . . ?
O21 Cu2 Cu1 89.5(2) . . ?
O4 Cu2 Cu1 89.0(5) . . ?
O12 Cl1 O11 112.3(6) . . ?
O12 Cl1 O11 112.3(6) . 3_565 ?
O11 Cl1 O11 106.6(7) . 3_565 ?
O12 Cl1 O11 112.3(6) . 2_665 ?
O11 Cl1 O11 106.6(7) . 2_665 ?
O11 Cl1 O11 106.6(7) 3_565 2_665 ?
O23 Cl2 O22 110.5(8) . . ?
O23 Cl2 O24 112.5(9) . . ?
O22 Cl2 O24 108.4(6) . . ?
O23 Cl2 O21 109.0(7) . . ?
O22 Cl2 O21 107.7(6) . . ?
O24 Cl2 O21 108.8(7) . . ?
Cu1 O1 Cu1 113.8(3) 3_565 2_665 ?
Cu1 O1 Cu1 113.8(3) 3_565 . ?
Cu1 O1 Cu1 113.8(3) 2_665 . ?
Cu2 O2 H2A 110.1 . . ?
Cu2 O2 H2B 109.0 . . ?
H2A O2 H2B 109.5 . . ?
Cu2 O3 H3A 107.0 . . ?
Cu2 O3 H3B 111.7 . . ?
H3A O3 H3B 109.5 . . ?
Cu2 O4 H4A 104.2 . . ?
Cu2 O4 H4B 114.6 . . ?
H4A O4 H4B 109.5 . . ?
Cl1 O11 Cu1 126.1(8) . . ?
C17 O17 Cu1 128.3(5) . . ?
Cl2 O21 Cu2 124.9(5) . . ?
O32 Cl3 O33 108.5(9) . . ?
O32 Cl3 O34 111.1(10) . . ?
O33 Cl3 O34 110.4(10) . . ?
O32 Cl3 O31 112.8(9) . . ?
O33 Cl3 O31 105.5(8) . . ?
O34 Cl3 O31 108.4(10) . . ?
Cl3 O31 Cu1 125.8(8) . . ?
C12 N11 C16 117.5(8) . . ?
C12 N11 Cu2 128.0(7) . . ?
C16 N11 Cu2 114.3(6) . . ?
C17 N18 C19 119.4(7) . . ?
C17 N18 Cu2 113.1(5) . . ?
C19 N18 Cu2 127.5(5) . . ?
C19 N20 N21 107.6(6) . 3_565 ?
C19 N20 Cu1 128.7(5) . . ?
N21 N20 Cu1 123.4(5) 3_565 . ?
C22 N21 N20 106.7(6) . 2_665 ?
C22 N21 Cu1 136.2(6) . . ?
N20 N21 Cu1 116.2(4) 2_665 . ?
C22 N22 H22A 121.1 . . ?
C22 N22 H22B 118.9 . . ?
H22A N22 H22B 120.0 . . ?
C19 N23 C22 108.1(7) . 3_565 ?
C19 N23 H23 125.6 . . ?
C22 N23 H23 126.1 3_565 . ?
N11 C12 C13 123.1(10) . . ?
N11 C12 H12 119.1 . . ?
C13 C12 H12 117.8 . . ?
C12 C13 C14 121.0(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.6 . . ?
C13 C14 C15 116.3(10) . . ?
C13 C14 H14 121.0 . . ?
C15 C14 H14 122.7 . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 N11 122.5(8) . . ?
C15 C16 C17 123.1(8) . . ?
N11 C16 C17 114.5(8) . . ?
O17 C17 N18 128.3(7) . . ?
O17 C17 C16 116.2(8) . . ?
N18 C17 C16 115.4(7) . . ?
N20 C19 N23 108.4(7) . . ?
N20 C19 N18 127.0(7) . . ?
N23 C19 N18 124.5(7) . . ?
N21 C22 N22 125.4(8) . . ?
N21 C22 N23 109.1(7) . 2_665 ?
N22 C22 N23 125.5(8) . 2_665 ?

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
O12 Cl1 O11 Cu1 176.6(5) . . . . ?
O11 Cl1 O11 Cu1 -60.2(9) 3_565 . . . ?
O11 Cl1 O11 Cu1 53.3(8) 2_665 . . . ?
O23 Cl2 O21 Cu2 -171.4(8) . . . . ?
O22 Cl2 O21 Cu2 68.7(8) . . . . ?
O24 Cl2 O21 Cu2 -48.5(8) . . . . ?
O32 Cl3 O31 Cu1 6.6(15) . . . . ?
O33 Cl3 O31 Cu1 124.9(13) . . . . ?
O34 Cl3 O31 Cu1 -116.9(16) . . . . ?
C16 N11 C12 C13 -1(2) . . . . ?
Cu2 N11 C12 C13 -175.8(12) . . . . ?
N11 C12 C13 C14 1(2) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -1.1(19) . . . . ?
C14 C15 C16 N11 0.4(19) . . . . ?
C14 C15 C16 C17 -178.9(11) . . . . ?
C12 N11 C16 C15 0.8(19) . . . . ?
Cu2 N11 C16 C15 176.0(10) . . . . ?
C12 N11 C16 C17 -179.8(11) . . . . ?
Cu2 N11 C16 C17 -4.7(13) . . . . ?
Cu1 O17 C17 N18 10.1(18) . . . . ?
Cu1 O17 C17 C16 -172.2(7) . . . . ?
C19 N18 C17 O17 1.6(19) . . . . ?
Cu2 N18 C17 O17 179.7(10) . . . . ?
C19 N18 C17 C16 -176.1(10) . . . . ?
Cu2 N18 C17 C16 2.1(13) . . . . ?
C15 C16 C17 O17 3.0(17) . . . . ?
N11 C16 C17 O17 -176.3(11) . . . . ?
C15 C16 C17 N18 -179.0(11) . . . . ?
N11 C16 C17 N18 1.7(15) . . . . ?
N21 N20 C19 N23 1.5(13) 3_565 . . . ?
Cu1 N20 C19 N23 175.9(8) . . . . ?
N21 N20 C19 N18 178.5(11) 3_565 . . . ?
Cu1 N20 C19 N18 -7.1(19) . . . . ?
C22 N23 C19 N20 -2.3(14) 3_565 . . . ?
C22 N23 C19 N18 -179.4(12) 3_565 . . . ?
C17 N18 C19 N20 -3.3(19) . . . . ?
Cu2 N18 C19 N20 178.8(9) . . . . ?
C17 N18 C19 N23 173.3(12) . . . . ?
Cu2 N18 C19 N23 -4.6(18) . . . . ?
N20 N21 C22 N22 179.1(13) 2_665 . . . ?
Cu1 N21 C22 N22 -13(2) . . . . ?
N20 N21 C22 N23 -1.3(14) 2_665 . . 2_665 ?
Cu1 N21 C22 N23 167.1(9) . . . 2_665 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A O8 0.96 1.74 2.67(3) 162.6 .
O2 H2B O6 0.96 1.72 2.646(14) 160.5 .
O3 H3A O6 0.96 2.26 2.83(2) 117.7 11
O3 H3B O7 0.96 1.87 2.62(2) 133.1 .
O4 H4A O8 0.96 2.54 3.34(3) 140.4 .
N22 H22A O17 0.86 2.32 2.952(10) 130.4 .
N22 H22B Cl2 0.86 2.92 3.736(9) 160.1 10_665
N22 H22B O22 0.86 2.16 2.945(12) 150.9 10_665
N23 H23 O2 0.86 2.02 2.708(10) 136.2 .
N23 H23 O22 0.86 2.58 3.207(10) 130.6 12
C12 H12 O3 0.93 2.52 3.018(15) 113.8 .
C12 H12 O21 0.93 2.59 3.479(13) 160.1 11
C12 H12 O23 0.93 2.65 3.333(16) 130.7 11
C15 H15 N22 0.93 2.69 3.568(13) 157.6 .

_refine_diff_density_max         1.939
_refine_diff_density_min         -1.352
_refine_diff_density_rms         0.182

_shelxl_version_number           2013-3

_shelx_res_file                  
;
TITL 12acsf03 = ac34aca2n = NO-V-60 in R-3, Mo, 100 K, 28/05/2012
CELL  0.71073   20.4960   20.4960   33.6750    90.000    90.000   120.000
ZERR  6          0.0030    0.0030    0.0060     0.000     0.000     0.000
LATT   3
SYMM             - Y ,          X - Y ,              Z
SYMM         - X + Y ,            - X ,              Z
SFAC     C    H  Cl  Cu   N   O
UNIT   144  330  42  36 108 294
EQIV $1 1-y, 1+x-y, z
EQIV $2 -x+y, 1-x, z
EQIV $3 -x+1, -y+1, -z
EQIV $4 y, -x+y, -z
EQIV $5 x-y, x, -z
EQIV $6 -y, x-y, z
EQIV $7 y-1/3, -x+y+1/3, -z+1/3
BOND $H
CONF
HTAB O2 O8
HTAB O2 O6
HTAB O3 O6_$4
HTAB O3 O7
HTAB O4 O8
HTAB N22 O17
HTAB N22 Cl2_$3
HTAB N22 O22_$3
HTAB N23 O2
HTAB N23 O22_$5
HTAB C12 O3
HTAB C12 O21_$4
HTAB C12 O23_$4
HTAB C15 N22
RTAB O...O O5 O6
RTAB O...O O6 O7_$6
RTAB O...O O7 O23_$4
RTAB O...O O8 O32_$7
RTAB O...O O8 O34_$7
MERG 3
L.S. 25 0   11
FMAP 2
PLAN -10
OMIT  0   0   3
OMIT  0   3   0
OMIT  1   1   3
OMIT  1   2   2
OMIT  1   2   5
OMIT  1   7   9
OMIT  2   2   6
OMIT -2   3   1
OMIT -3   2   7
OMIT -5   6   4
OMIT -8   7   3
ISOR 0.01 O7 O8
ISOR 0.01 O31 O32 O33 O34 CL3
DFIX 1.50 CL3 O31 CL3 O32 CL3 O33 CL3 O34
BIND CU1 CU1_$1
BIND CU1 CU1_$2
BIND CU1_$1 CU1_$2
BIND CU1 CU2
BIND CU1 O11
BIND CU1 O31
BIND CU2 O4
BIND CU2 O21
MPLA 6 N11 C12 C13 C14 C15 C16 CU2 C17
MPLA 5 CU2 N11 C16 C17 N18
MPLA 6 CU1 N20 C19 N18 C17 O17 CU2
MPLA 5 C19 N20 N21 C22 N23 CU1
MPLA 3 CU1 CU1_$1 CU1_$2 O1
MPLA 4 O1 N20 O17 N21 CU1
MPLA 4 N11 N18 O3 O4 CU2
ACTA
SIZE 0.26 0.23 0.22
TEMP -173
ABIN
WGHT    0.168600  259.214630
FVAR       0.01676
CU1   4    0.370049    0.596364    0.074362    11.00000    0.02119    0.01958 =
         0.14125    0.00073    0.00316    0.01078
CU2   4    0.247152    0.298889    0.055444    11.00000    0.04108    0.02232 =
         0.20053   -0.00240   -0.00146    0.01643
CL1   3    0.333333    0.666667   -0.017217    10.33333    0.04219    0.04219 =
         0.13007    0.00000    0.00000    0.02109
CL2   3    0.257245    0.341641   -0.046424    11.00000    0.06081    0.10394 =
         0.16895   -0.00258   -0.00098    0.05799
O1    6    0.333333    0.666667    0.089346    10.33333    0.02034    0.02034 =
         0.11393    0.00000    0.00000    0.01017
O2    6    0.141470    0.264587    0.072106    11.00000    0.04358    0.02594 =
         0.22310    0.00501    0.00822    0.01397
AFIX   3
H2A   2    0.135334    0.252455    0.099887    11.00000   -1.50000
H2B   2    0.107884    0.220707    0.057021    11.00000   -1.50000
AFIX   0
O3    6    0.217126    0.194315    0.041008    11.00000    0.06879    0.03946 =
         0.29848   -0.01515    0.00120    0.03371
AFIX   3
H3A   2    0.236777    0.195869    0.014930    11.00000   -1.50000
H3B   2    0.237052    0.172732    0.059275    11.00000   -1.50000
AFIX   0
O4    6    0.280961    0.288605    0.131657    11.00000    0.21427    0.17970 =
         0.56184    0.17001    0.25066    0.12934
AFIX   3
H4A   2    0.233183    0.254739    0.143557    11.00000   -1.50000
H4B   2    0.304303    0.335491    0.145868    11.00000   -1.50000
AFIX   0
O11   6    0.353358    0.615951   -0.001491    11.00000    0.13229    0.09888 =
         0.20316    0.04352    0.05103    0.09153
O12   6    0.333333    0.666667   -0.057480    10.33333    0.14900    0.14900 =
         0.16297    0.00000    0.00000    0.07450
O17   6    0.399061    0.522610    0.057020    11.00000    0.02480    0.02181 =
         0.14751   -0.00041    0.00782    0.01035
O21   6    0.206838    0.310256   -0.012073    11.00000    0.04649    0.09289 =
         0.15007   -0.02539   -0.01167    0.03614
O22   6    0.283011    0.289928   -0.056726    11.00000    0.04905    0.07981 =
         0.22557   -0.01065    0.01015    0.04074
O23   6    0.216309    0.349530   -0.078752    11.00000    0.09640    0.22917 =
         0.18726    0.00612   -0.01586    0.11781
O24   6    0.322440    0.413209   -0.034915    11.00000    0.09048    0.06840 =
         0.19461    0.00452    0.01561    0.03277
SADI CL3 O31  CL3 O32  CL3 O33  CL3 O34
SADI O31 O32  O31 O33  O31 O34  O32 O33  O32 O34  O33 O34
CL3   3    0.421692    0.511173    0.156411    11.00000    0.30360    0.28079 =
         0.27327    0.01019    0.00166    0.13999
O31   6    0.382617    0.560239    0.143680    11.00000    0.10260    0.12119 =
         0.12856    0.02769   -0.01023    0.04657
O32   6    0.459681    0.495299    0.121448    11.00000    0.32734    0.32085 =
         0.35139   -0.07098    0.08062    0.17735
O33   6    0.484160    0.561051    0.187744    11.00000    0.29746    0.34409 =
         0.32190    0.02718   -0.07675    0.14967
O34   6    0.360646    0.436586    0.175893    11.00000    0.85426    0.83114 =
         0.83693    0.01876   -0.00978    0.40885
N11   5    0.353530    0.334669    0.042882    11.00000    0.04270    0.02707 =
         0.15297   -0.00334   -0.00797    0.02325
N18   5    0.284790    0.409715    0.060482    11.00000    0.02869    0.01919 =
         0.13574    0.00037   -0.00014    0.01269
N20   5    0.268266    0.516054    0.070720    11.00000    0.02596    0.01940 =
         0.12715   -0.00352   -0.00324    0.01382
N21   5    0.474073    0.679975    0.075739    11.00000    0.02376    0.02238 =
         0.13199    0.00395    0.00103    0.01424
N22   5    0.556428    0.631376    0.078714    11.00000    0.02854    0.03267 =
         0.23393    0.00458    0.01160    0.01742
AFIX   3
H22A  2    0.520860    0.585644    0.082104    11.00000   -1.20000
H22B  2    0.602527    0.641615    0.077734    11.00000   -1.20000
AFIX   0
N23   5    0.167149    0.407507    0.068208    11.00000    0.02793    0.01932 =
         0.16512    0.00207    0.00039    0.00774
AFIX   3
H23   2    0.137740    0.360309    0.063652    11.00000   -1.20000
AFIX   0
C12   1    0.385872    0.293410    0.034521    11.00000    0.06149    0.03488 =
         0.17583   -0.00999   -0.01049    0.03278
AFIX   3
H12   2    0.355913    0.241311    0.032818    11.00000   -1.20000
AFIX   0
C13   1    0.458916    0.323098    0.028791    11.00000    0.06876    0.05736 =
         0.16177   -0.02361   -0.01448    0.04925
AFIX   3
H13   2    0.478184    0.291722    0.022746    11.00000   -1.20000
AFIX   0
C14   1    0.507530    0.400638    0.031622    11.00000    0.05087    0.05112 =
         0.14990   -0.00256    0.00393    0.03795
AFIX   3
H14   2    0.558940    0.421675    0.027113    11.00000   -1.20000
AFIX   0
C15   1    0.474513    0.443929    0.041108    11.00000    0.04950    0.04078 =
         0.12509    0.00184    0.00090    0.03115
AFIX   3
H15   2    0.504667    0.495708    0.044438    11.00000   -1.20000
AFIX   0
C16   1    0.398916    0.409779    0.046289    11.00000    0.05098    0.03869 =
         0.10583    0.00580    0.00768    0.03310
C17   1    0.358956    0.451875    0.055731    11.00000    0.04185    0.03002 =
         0.11918   -0.00188   -0.00117    0.02715
C19   1    0.243088    0.443929    0.066833    11.00000    0.02728    0.02726 =
         0.13344   -0.00091    0.00147    0.01498
C22   1    0.541435    0.687289    0.074530    11.00000    0.02546    0.02804 =
         0.16142   -0.00105    0.00150    0.01219
O5    6    0.000000    0.000000    0.000000    10.16667    0.03296    0.03296 =
         1.16150    0.00000    0.00000    0.01648
O6    6    0.027801    0.154209    0.033065    11.00000    0.06748    0.06409 =
         0.29845   -0.00453   -0.04244    0.02150
O7    6    0.192113    0.088108    0.092400    11.00000    0.26315    0.12980 =
         0.26137    0.03163    0.03618    0.10255
O8    6    0.099915    0.232608    0.148022    10.50000    0.11627    0.14278 =
         0.15405   -0.01150    0.00789    0.04300
HKLF 4

REM  12acsf03 = ac34aca2n = NO-V-60 in R-3, Mo, 100 K, 28/05/2012
REM R1 =  0.1021 for    3192 Fo > 4sig(Fo)  and  0.1521 for all    5630 data
REM    318 parameters refined using     67 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  1.939,  deepest hole -1.352,  1-sigma level  0.182
Q1    1   0.4523  0.4400  0.1603  11.00000  0.05    1.94
Q2    1   0.2476  0.3002  0.0891  11.00000  0.05    1.36
Q3    1   0.0006  0.0793  0.0407  11.00000  0.05    1.17
Q4    1   0.2907  0.2827  0.1679  11.00000  0.05    1.01
Q5    1   0.3716  0.4256  0.1521  11.00000  0.05    0.92
Q6    1   0.3465  0.6976  0.1661  11.00000  0.05    0.88
Q7    1   0.3333  0.6667  0.1667  10.16667  0.05    0.88
Q8    1   0.2502  0.2803  0.1260  11.00000  0.05    0.85
Q9    1   0.3396  0.3615  0.1492  11.00000  0.05    0.74
Q10   1   0.4064  0.7312 -0.0400  11.00000  0.05    0.74
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  -12   19   29      3.25      0.00
   -9   19   29      4.20      0.00
   -6   19   29     -2.79      0.00
  -11   20   29      2.09      0.00
   -8   20   29      2.83      0.00
  -19   11   30      0.95      0.00
    8   11   30     -2.24      0.00
  -18   12   30     -1.77      0.00
    6   12   30     -0.72      0.00
  -18   15   30     -0.91      0.00
    3   15   30      2.46      0.00
  -17   16   30     -0.01      0.00
    1   16   30     -2.61      0.00
  -16   17   30      0.14      0.00
   -1   17   30     -1.65      0.00
  -15   18   30     -0.29      0.00
  -12   18   30     -2.55      0.00
   -6   18   30      4.34      0.00
   -3   18   30      0.22      0.00
  -11   19   30     -2.10      0.00
   -8   19   30      0.83      0.00
  -19   10   31     -1.19      0.00
    8   10   31     -2.49      0.00
  -18   11   31     -0.52      0.00
  -17   12   31     -4.14      0.00
    5   13   31     -2.46      0.00
  -18   14   31      4.14      0.00
    3   14   31     -2.70      0.00
  -17   15   31     -1.47      0.00
    1   15   31      1.68      0.00
  -16   16   31      6.31      0.00
   -1   16   31      3.49      0.00
  -15   17   31      3.19      0.00
  -12   17   31     -5.18      0.00
   -3   17   31      0.44      0.00
  -14   18   31      2.11      0.00
  -11   18   31     -6.08      0.00
   -8   18   31     -4.99      0.00
   -5   18   31      5.07      0.00
  -10   19   31     -3.61      0.00
    8    9   32     -2.79      0.00
  -18   10   32     -3.41      0.00
  -17   11   32     -1.52      0.00
    7   11   32      0.32      0.00
    5   12   32      7.27      0.00
    3   13   32      5.13      0.00
  -17   14   32      3.45      0.00
  -16   15   32      4.01      0.00
  -15   16   32      5.72      0.00
   -3   16   32      6.96      0.00
  -14   17   32      3.46      0.00
  -11   17   32     -3.54      0.00
   -8   17   32     -1.17      0.00
   -5   17   32      3.14      0.00
  -10   18   32     -4.56      0.00
   -7   18   32     -5.39      0.00
  -17   10   33     -0.97      0.00
    7   10   33     -0.10      0.00
  -16   11   33      3.68      0.00
    5   11   33     -7.65      0.00
  -16   14   33      2.75      0.00
    2   14   33     -0.30      0.00
  -15   15   33     -4.13      0.00
    0   15   33      0.81      0.00
  -14   16   33      3.55      0.00
  -11   16   33      1.37      0.00
   -5   16   33      5.75      0.00
   -2   16   33      5.02      0.00
  -10   17   33     -3.18      0.00
   -7   17   33     -1.42      0.00
  -17    9   34      3.88      0.00
    7    9   34      3.09      0.00
  -16   10   34      3.14      0.00
    5   10   34     -6.44      0.00
  -15   11   34     -0.88      0.00
    4   12   34     -7.12      0.00
  -16   13   34     -1.31      0.00
    2   13   34     -4.64      0.00
  -15   14   34     -2.75      0.00
    0   14   34      0.47      0.00
  -14   15   34     -1.64      0.00
  -11   15   34     -1.58      0.00
   -5   15   34      4.18      0.00
   -2   15   34      3.17      0.00
  -13   16   34      0.58      0.00
  -10   16   34     -0.75      0.00
   -7   16   34     -4.13      0.00
   -4   16   34      5.46      0.00
   -9   17   34      0.08      0.00
    7    8   35     -0.56      0.00
  -16    9   35      3.24      0.00
  -15   10   35     -0.86      0.00
    6   10   35     -1.86      0.00
  -14   11   35      1.12      0.00
    4   11   35      2.74      0.00
  -13   12   35     -1.92      0.00
    2   12   35     -3.80      0.00
  -12   13   35     -1.57      0.00
    0   13   35     -1.23      0.00
  -14   14   35      3.63      0.00
  -11   14   35     -4.08      0.00
   -2   14   35      1.35      0.00
  -10   15   35     -0.82      0.00
   -7   15   35     -0.10      0.00
   -4   15   35      2.28      0.00
   -9   16   35      3.15      0.00
   -6   16   35     -3.66      0.00
    7    7   36      4.89      0.00
  -15    9   36     -1.16      0.00
    6    9   36     -3.36      0.00
  -14   10   36     -0.29      0.00
    4   10   36     -0.19      0.00
  -13   11   36     -2.45      0.00
    2   11   36     -5.57      0.00
  -12   12   36     -3.05      0.00
    0   12   36     -4.05      0.00
  -11   13   36     -3.40      0.00
   -2   13   36      0.79      0.00
  -10   14   36     -0.86      0.00
   -7   14   36     -2.63      0.00
   -4   14   36     -0.78      0.00
   -9   15   36      0.26      0.00
   -6   15   36     -0.84      0.00
  -13    7   37     -6.38      0.00
    6    8   37      0.45      0.00
  -14    9   37     -2.86      0.00
    4    9   37      1.34      0.00
  -13   10   37     -2.14      0.00
    2   10   37     -0.08      0.00
  -12   11   37      2.77      0.00
    0   11   37     -3.69      0.00
  -11   12   37      0.16      0.00
   -2   12   37     -1.96      0.00
    1   12   37     -0.60      0.00
  -10   13   37     -0.80      0.00
   -7   13   37     -2.80      0.00
   -4   13   37     -0.89      0.00
   -1   13   37     -1.78      0.00
   -9   14   37     -1.67      0.00
   -6   14   37     -1.23      0.00
  -12    7   38      4.42      0.00
    6    7   38     -8.09      0.00
  -11    8   38      3.41      0.00
    4    8   38     -3.11      0.00
  -13    9   38     -0.27      0.00
    2    9   38     -1.79      0.00
  -12   10   38      2.61      0.00
    0   10   38    -15.28      0.00
  -11   11   38      1.78      0.00
   -8   11   38      2.96      0.00
   -2   11   38     -9.25      0.00
    1   11   38      0.45      0.00
  -10   12   38      2.25      0.00
   -7   12   38     -0.94      0.00
   -4   12   38      1.16      0.00
   -1   12   38     -4.84      0.00
   -9   13   38     -0.85      0.00
   -6   13   38      0.31      0.00
    5    5   39      1.33      0.00
    6    6   39      4.19      0.00
  -11    7   39     -1.86      0.00
    4    7   39      2.60      0.00
  -10    8   39     -0.05      0.00
    2    8   39      2.44      0.00
   -9    9   39      6.36      0.00
    0    9   39     -0.15      0.00
  -11   10   39     -0.66      0.00
   -8   10   39      1.58      0.00
   -5   10   39      6.88      0.00
   -2   10   39     -0.77      0.00
    1   10   39     -3.47      0.00
  -10   11   39      0.55      0.00
   -7   11   39     -1.51      0.00
   -4   11   39      0.20      0.00
   -1   11   39     -6.08      0.00
   -6   12   39     -1.91      0.00
   -9    5   40      6.55      0.00
  -11    6   40      1.02      0.00
   -8    6   40      6.62      0.00
    4    6   40      6.62      0.00
  -10    7   40     -4.89      0.00
    2    7   40      0.68      0.00
   -9    8   40     -2.35      0.00
   -6    8   40     -3.84      0.00
    0    8   40     -1.75      0.00
   -8    9   40      0.89      0.00
   -5    9   40      2.07      0.00
   -2    9   40     -4.33      0.00
    1    9   40      4.66      0.00
   -7   10   40      0.58      0.00
   -4   10   40      4.20      0.00
   -1   10   40      7.91      0.00
   -6   11   40      1.52      0.00
    3    4   41     13.22      0.00
   -8    5   41     10.55      0.00
    1    5   41     12.62      0.00
    4    5   41      4.01      0.00
   -7    6   41      0.10      0.00
   -1    6   41      0.56      0.00
    2    6   41      6.93      0.00
   -9    7   41     -5.05      0.00
   -6    7   41      2.55      0.00
   -3    7   41     -6.13      0.00
    0    7   41     11.35      0.00
   -8    8   41     -8.57      0.00
   -5    8   41      2.96      0.00
   -2    8   41     -5.10      0.00
   -7    9   41      0.13      0.00
   -4    9   41     -2.21      0.00
    2    2   42      4.22      0.00
   -3    3   42     20.09      0.00
    0    3   42      1.74      0.00
    3    3   42     -1.08      0.00
   -5    4   42     13.56      0.00
   -2    4   42      9.39      0.00
    1    4   42      6.86      0.00
    4    4   42      1.80      0.00
   -7    5   42     -0.04      0.00
   -4    5   42      5.46      0.00
   -1    5   42      4.67      0.00
    2    5   42      0.37      0.00
   -6    6   42      7.14      0.00
   -3    6   42     10.11      0.00
    0    6   42     -3.35      0.00
   -5    7   42     11.33      0.00
   -2    7   42     -3.47      0.00
   -4    8   42      5.70      0.00
   -1    1   43      6.46      0.00
   -3    2   43      8.94      0.00
    0    2   43      3.41      0.00
   -5    3   43     -7.31      0.00
   -2    3   43      9.23      0.00
    1    3   43     10.74      0.00
   -4    4   43      5.29      0.00
   -1    4   43     -1.03      0.00
   -3    5   43     -1.44      0.00
    0    0    0      0.00      0.00
# SQUEEZE RESULTS (Version = 270319)
# 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 -0.013 -0.003  0.167       908       274 ' '
   2 -0.003  0.500  0.500       908       274 ' '
   3  0.015  0.106  0.833       904       273 ' '
# 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    1    1     1.297
   -8    7    3     8.884
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details
;
_shelx_fab_checksum              11996

####################################################################### 
# 
# 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_12acsf02
_database_code_depnum_ccdc_archive 'CCDC 1935980'
loop_
_audit_author_name
_audit_author_address
'Alfonso Castineiras'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_12acsf02            
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to the weak diffraction produced by these crystals,
 data was truncated to include only the portion in which reflections were
 observed.
;
_vrf_PLAT215_12acsf02            
;
PROBLEM: Disordered O4A       has ADP max/min Ratio .....        5.3 Note
RESPONSE: This atom is affected by thermal vibrational disorder giving
 a prolate ellipsoid.
;
_vrf_PLAT602_12acsf02            
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure         ! Info
RESPONSE: The void is very diffuse and is supported by highly disordered 
Cu(H2O)3 fragments. It occupies around 43% of the unit cell volume and on
 the basis of the crystallographic findings does is not ruled out potential
 occupation of crystallization water molecules in the void. The structure is
 reported assuming that the formulation is correct based on other experimental
 findings.
;
_vrf_PLAT043_12acsf02            
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 48.26 Check
RESPONSE: Due to disorder in the coordination and crystallization water
 molecules the H-atoms could not be suitably AFIXed. These atoms were
 omitted from the model, but were included in the formula for the calculation
 of intensive properties.
;
_vrf_PLAT220_12acsf02            
;
PROBLEM: Non-Solvent Resd 1 O     Ueq(max)/Ueq(min) Range  10.0 Ratio
RESPONSE: This alert is generated because there is a large amount of disorder
 in the structure. In particular the disordered coordination water molecules
 are very dynamic. Short contacts between disordered fragments are to be
 expected.
;
_vrf_PLAT306_12acsf02            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......
RESPONSE: O5 and O6 are isolated water molecules, the hydrogen atoms of which can
 not be located on the difference map.
;
_vrf_PLAT430_12acsf02            
;
PROBLEM: Short Inter D...A Contact O3A       ..O5       .
RESPONSE: O5 is an isolated water molecule, the hydrogen atoms of which can
 not be located on the difference map. One of the H atoms participates in
 hydrogen bonding with O3A.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H72 Cl5 Cu12 N36 O46, 3(Cl O4), 6(H2 O)'
_chemical_formula_sum            'C48 H84 Cl8 Cu12 N36 O64'
_chemical_formula_weight         3235.59

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'
Cl Cl 0.1484 0.1585 '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      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'

_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'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   20.811(3)
_cell_length_b                   20.811(3)
_cell_length_c                   22.620(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     8484(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4033
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.185

_exptl_crystal_description       prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             3240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.673
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7555
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47107
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.154
_diffrn_reflns_theta_max         22.056
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.681
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.681
_reflns_number_total             3580
_reflns_number_gt                2271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'SMART Software (Bruker, 1997)'
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
  The Cu(H2O)3 fragment of the metal coordination sphere, Cu2, O2, O3, O4, was
 assumed to occupy two alternative orientations inclined at an angle of 35(1)Â°
 given an occupancy of 0.5 for each position (Cu2A/Cu2B, O2A/O2B, O3A/O3B,
 O4A/O4B).

 Solvent molecules (observed from the difference Fourier maps) could not be
 identified because of significant disorder and/or partial occupancy, they
 were SQUEEZE'd out using PLATON.

 Final refinement included the SADI instruction for perchlorate ions of Cl1,
 Cl2, and Cl3, to restrain these ions to be a regular tetrahedron.

 The large discrepancy between the R and wR values is due to the splitting of
 the Cu(H2O)3 fragment, the high thermal vibration present in perchlorate
 groups, and crystallization water molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1790P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3580
_refine_ls_number_parameters     301
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0798
_refine_ls_wR_factor_ref         0.2547
_refine_ls_wR_factor_gt          0.2308
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.59903(5) 0.22695(5) 0.10218(5) 0.0403(4) Uani 1 1 d . . . . .
Cu2A Cu 0.31187(19) 0.04440(18) 0.1213(2) 0.0788(12) Uani 0.5 1 d . . P . .
Cu2B Cu 0.30418(17) 0.05280(16) 0.0810(2) 0.0689(11) Uani 0.5 1 d . . P . .
Cl1 Cl 0.6667 0.3333 -0.02855(19) 0.0530(10) Uani 1 3 d DS T P . .
O11 O 0.6236(4) 0.2615(4) -0.0049(3) 0.093(2) Uani 1 1 d D . . . .
O12 O 0.6667 0.3333 -0.0897(5) 0.115(5) Uani 1 3 d DS T P . .
Cl2 Cl 0.6026(2) 0.1830(2) 0.2500 0.0913(13) Uani 1 2 d DS T P . .
O21 O 0.5595(4) 0.1741(5) 0.1997(3) 0.102(3) Uani 1 1 d D . . . .
O22 O 0.6623(9) 0.2578(8) 0.2500 0.243(13) Uani 1 2 d DS T P . .
O23 O 0.6296(11) 0.1333(11) 0.2500 0.251(12) Uani 1 2 d DS T P . .
O1 O 0.6667 0.3333 0.1252(4) 0.037(2) Uani 1 3 d S T P . .
O2A O 0.2075(10) -0.0359(12) 0.1377(17) 0.180(11) Uani 0.5 1 d . . P . .
O2B O 0.1994(10) -0.0218(9) 0.0594(15) 0.164(11) Uani 0.5 1 d . . P . .
O3A O 0.3034(9) 0.1121(8) 0.1749(12) 0.118(9) Uani 0.5 1 d . . P . .
O3B O 0.2694(10) 0.1229(10) 0.1073(15) 0.153(11) Uani 0.5 1 d . . P . .
O4A O 0.262(2) 0.085(3) 0.0547(15) 0.48(5) Uani 0.5 1 d . . P . .
O4B O 0.275(2) 0.064(4) 0.1813(19) 0.54(7) Uani 0.5 1 d . . P . .
O17 O 0.5265(3) 0.1243(3) 0.0806(2) 0.0468(14) Uani 1 1 d . . . . .
N11 N 0.3393(4) -0.0188(4) 0.0724(4) 0.077(3) Uani 1 1 d . . . . .
N18 N 0.4133(4) 0.1219(4) 0.0936(4) 0.066(2) Uani 1 1 d . . . . .
N20 N 0.5186(3) 0.2458(3) 0.1003(3) 0.0440(18) Uani 1 1 d . . . . .
N21 N 0.6830(3) 0.2101(3) 0.1038(3) 0.0426(17) Uani 1 1 d . . . . .
N22 N 0.6398(4) 0.0821(4) 0.1141(4) 0.089(3) Uani 1 1 d . . . . .
H22A H 0.5927 0.0696 0.1144 0.106 Uiso 1 1 d R U . . .
H22B H 0.6523 0.0474 0.1157 0.106 Uiso 1 1 d R U . . .
N23 N 0.4092(4) 0.2350(4) 0.1037(4) 0.068(2) Uani 1 1 d . . . . .
C12 C 0.2973(6) -0.0920(6) 0.0630(5) 0.093(4) Uani 1 1 d . . . . .
H12 H 0.2450 -0.1142 0.0667 0.111 Uiso 1 1 d R U . . .
C13 C 0.3300(7) -0.1341(6) 0.0492(5) 0.091(4) Uani 1 1 d . . . . .
H13 H 0.2986 -0.1844 0.0377 0.110 Uiso 1 1 d R U . . .
C14 C 0.4063(6) -0.1038(5) 0.0493(5) 0.076(3) Uani 1 1 d . . . . .
H14 H 0.4292 -0.1329 0.0428 0.091 Uiso 1 1 d R U . . .
C15 C 0.4481(5) -0.0301(4) 0.0605(4) 0.058(2) Uani 1 1 d . . . . .
H15 H 0.5007 -0.0064 0.0610 0.069 Uiso 1 1 d R U . . .
C16 C 0.4153(5) 0.0113(4) 0.0726(4) 0.057(2) Uani 1 1 d . . . . .
C17 C 0.4561(5) 0.0937(4) 0.0833(4) 0.051(2) Uani 1 1 d . . . . .
C19 C 0.4483(4) 0.1988(5) 0.1001(4) 0.054(2) Uani 1 1 d . . . . .
C22 C 0.6917(5) 0.1529(5) 0.1071(4) 0.059(3) Uani 1 1 d . . . . .
Cl3 Cl 0.2974(3) 0.2770(3) 0.2500 0.130(2) Uani 1 2 d DS T P . .
O31 O 0.3225(8) 0.2564(8) 0.1995(6) 0.227(7) Uani 1 1 d D . . . .
O32 O 0.2210(7) 0.2435(11) 0.2500 0.293(16) Uani 1 2 d DS T P . .
O33 O 0.3309(13) 0.3556(8) 0.2500 0.293(15) Uani 1 2 d DS T P . .
O5 O 0.4213(8) 0.1856(10) 0.2500 0.149(6) Uani 1 2 d S T P . .
O6 O 0.3127(7) 0.5499(7) 0.2500 0.099(3) Uani 1 2 d S T P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0270(6) 0.0251(6) 0.0687(8) -0.0027(5) 0.0006(4) 0.0130(4)
Cu2A 0.0360(16) 0.0482(17) 0.137(3) 0.004(2) 0.009(2) 0.0100(13)
Cu2B 0.0307(15) 0.0341(15) 0.132(3) -0.009(2) -0.005(2) 0.0090(11)
Cl1 0.0404(14) 0.0404(14) 0.078(3) 0.000 0.000 0.0202(7)
O11 0.085(5) 0.057(4) 0.105(6) -0.005(4) 0.012(4) 0.012(4)
O12 0.129(9) 0.129(9) 0.086(11) 0.000 0.000 0.065(4)
Cl2 0.056(2) 0.096(3) 0.102(3) 0.000 0.000 0.024(2)
O21 0.058(4) 0.148(8) 0.084(5) 0.011(5) -0.012(4) 0.039(5)
O22 0.165(15) 0.205(18) 0.120(13) 0.000 0.000 -0.088(16)
O23 0.33(3) 0.32(3) 0.29(3) 0.000 0.000 0.29(3)
O1 0.018(3) 0.018(3) 0.076(6) 0.000 0.000 0.0089(13)
O2A 0.052(11) 0.121(17) 0.31(3) -0.01(2) 0.036(17) -0.003(11)
O2B 0.081(13) 0.063(11) 0.34(4) -0.048(17) 0.010(18) 0.031(10)
O3A 0.063(11) 0.044(9) 0.24(3) 0.007(11) 0.081(14) 0.019(8)
O3B 0.073(12) 0.075(12) 0.33(3) -0.058(17) -0.042(17) 0.054(10)
O4A 0.27(4) 0.58(8) 0.15(3) 0.23(4) -0.10(3) -0.11(5)
O4B 0.13(3) 0.99(16) 0.24(4) 0.37(7) 0.01(3) 0.09(5)
O17 0.035(3) 0.027(3) 0.072(4) -0.008(3) 0.006(3) 0.011(3)
N11 0.042(5) 0.040(5) 0.126(8) -0.013(5) 0.018(5) 0.002(4)
N18 0.038(4) 0.034(4) 0.123(7) -0.011(4) 0.016(4) 0.016(4)
N20 0.023(4) 0.024(3) 0.084(5) -0.004(3) -0.005(3) 0.011(3)
N21 0.028(4) 0.020(3) 0.077(5) -0.003(3) 0.003(3) 0.010(3)
N22 0.049(5) 0.041(5) 0.173(9) 0.009(5) 0.006(5) 0.020(4)
N23 0.047(5) 0.041(5) 0.125(7) -0.007(4) 0.001(4) 0.028(4)
C12 0.070(7) 0.052(7) 0.135(11) -0.022(7) -0.006(7) 0.015(6)
C13 0.085(9) 0.046(6) 0.114(10) -0.017(6) 0.008(7) 0.010(6)
C14 0.065(7) 0.029(5) 0.103(8) -0.011(5) 0.026(6) 0.000(5)
C15 0.044(5) 0.034(5) 0.093(7) 0.003(5) 0.014(5) 0.017(4)
C16 0.056(6) 0.034(5) 0.068(6) 0.000(4) 0.007(5) 0.012(5)
C17 0.049(6) 0.027(5) 0.071(6) -0.010(4) -0.008(5) 0.014(4)
C19 0.034(5) 0.034(5) 0.088(7) -0.006(4) 0.006(4) 0.011(4)
C22 0.035(5) 0.042(6) 0.104(8) -0.003(5) 0.002(5) 0.022(5)
Cl3 0.095(4) 0.128(5) 0.188(6) 0.000 0.000 0.072(4)
O31 0.268(18) 0.261(17) 0.182(12) 0.005(12) 0.092(12) 0.156(15)
O32 0.082(12) 0.24(3) 0.56(5) 0.000 0.000 0.086(15)
O33 0.45(4) 0.17(2) 0.32(3) 0.000 0.000 0.20(3)
O5 0.147(13) 0.227(18) 0.132(11) 0.000 0.000 0.139(14)
O6 0.131(10) 0.116(9) 0.085(8) 0.000 0.000 0.087(9)

_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 N20 1.903(6) . y
Cu1 N21 1.947(6) . y
Cu1 O17 1.964(5) . y
Cu1 O1 2.009(3) . y
Cu1 O21 2.417(7) . y
Cu1 O11 2.506(8) . y
Cu1 Cu1 3.3616(16) 3_655 y
Cu1 Cu1 3.3616(16) 5_665 y
Cu1 Cu2A 5.256(3) . y
Cu1 Cu2B 5.365(3) . y
Cu1 Cu1 6.687(2) 10_556 y
Cu1 Cu1 7.485(2) 8_666 y
Cu2A O3A 1.933(18) . y
Cu2A O2A 2.005(18) . y
Cu2A N11 2.009(9) . y
Cu2A N18 2.011(8) . y
Cu2A O4A 2.21(4) . y
Cu2B N11 1.971(8) . y
Cu2B O2B 2.005(19) . y
Cu2B N18 2.010(8) . y
Cu2B O3B 2.014(16) . y
Cu2B O4B 2.39(6) . y
Cl1 O12 1.384(12) . ?
Cl1 O11 1.408(7) 5_665 ?
Cl1 O11 1.408(7) . ?
Cl1 O11 1.408(7) 3_655 ?
Cl2 O23 1.402(11) . ?
Cl2 O21 1.403(7) . ?
Cl2 O21 1.403(7) 10_556 ?
Cl2 O22 1.425(11) . ?
O1 Cu1 2.009(3) 3_655 y
O1 Cu1 2.009(3) 5_665 y
O1 O1 5.648(18) 8_666 y
O17 C17 1.275(10) . ?
N11 C12 1.341(12) . ?
N11 C16 1.379(11) . ?
N18 C17 1.308(11) . ?
N18 C19 1.397(11) . ?
N20 C19 1.290(10) . ?
N20 N21 1.403(8) 5_665 ?
N21 C22 1.290(10) . ?
N21 N20 1.403(8) 3_655 ?
N22 C22 1.332(11) . ?
N22 H22A 0.8804 . ?
N22 H22B 0.8804 . ?
N23 C19 1.359(11) . ?
N23 C22 1.362(11) 5_665 ?
C12 C13 1.387(15) . ?
C12 H12 0.9505 . ?
C13 C14 1.385(14) . ?
C13 H13 0.9505 . ?
C14 C15 1.356(11) . ?
C14 H14 0.9505 . ?
C15 C16 1.369(12) . ?
C15 H15 0.9505 . ?
C16 C17 1.505(11) . ?
C22 N23 1.362(11) 3_655 ?
Cl3 O32 1.381(13) . ?
Cl3 O31 1.409(10) 10_556 ?
Cl3 O31 1.409(10) . ?
Cl3 O33 1.422(14) . ?

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
N20 Cu1 N21 178.7(3) . . y
N20 Cu1 O17 86.7(2) . . y
N21 Cu1 O17 94.5(2) . . y
N20 Cu1 O1 88.98(18) . . y
N21 Cu1 O1 89.80(17) . . y
O17 Cu1 O1 175.61(16) . . y
N20 Cu1 O21 88.9(3) . . y
N21 Cu1 O21 91.8(3) . . y
O17 Cu1 O21 80.2(3) . . y
O1 Cu1 O21 99.0(3) . . y
N20 Cu1 O11 89.6(3) . . y
N21 Cu1 O11 89.9(3) . . y
O17 Cu1 O11 90.4(2) . . y
O1 Cu1 O11 90.2(3) . . y
O21 Cu1 O11 170.6(3) . . y
N20 Cu1 Cu1 118.58(18) . 3_655 ?
N21 Cu1 Cu1 60.09(17) . 3_655 ?
O17 Cu1 Cu1 150.95(16) . 3_655 ?
O1 Cu1 Cu1 33.22(10) . 3_655 ?
O21 Cu1 Cu1 112.17(17) . 3_655 ?
O11 Cu1 Cu1 76.63(16) . 3_655 ?
N20 Cu1 Cu1 58.60(18) . 5_665 ?
N21 Cu1 Cu1 120.08(17) . 5_665 ?
O17 Cu1 Cu1 142.96(16) . 5_665 ?
O1 Cu1 Cu1 33.22(11) . 5_665 ?
O21 Cu1 Cu1 109.1(2) . 5_665 ?
O11 Cu1 Cu1 77.85(16) . 5_665 ?
Cu1 Cu1 Cu1 60.0 3_655 5_665 ?
N20 Cu1 Cu2A 49.54(19) . . ?
N21 Cu1 Cu2A 131.79(17) . . ?
O17 Cu1 Cu2A 41.98(15) . . ?
O1 Cu1 Cu2A 133.78(11) . . ?
O21 Cu1 Cu2A 65.85(17) . . ?
O11 Cu1 Cu2A 106.38(17) . . ?
Cu1 Cu1 Cu2A 166.94(5) 3_655 . ?
Cu1 Cu1 Cu2A 107.75(5) 5_665 . ?
N20 Cu1 Cu2B 46.36(18) . . ?
N21 Cu1 Cu2B 134.93(17) . . ?
O17 Cu1 Cu2B 41.03(15) . . ?
O1 Cu1 Cu2B 134.58(6) . . ?
O21 Cu1 Cu2B 76.12(17) . . ?
O11 Cu1 Cu2B 96.18(17) . . ?
Cu1 Cu1 Cu2B 164.05(5) 3_655 . ?
Cu1 Cu1 Cu2B 104.82(5) 5_665 . ?
Cu2A Cu1 Cu2B 10.27(4) . . ?
N20 Cu1 Cu1 91.3(2) . 10_556 ?
N21 Cu1 Cu1 88.9(2) . 10_556 ?
O17 Cu1 Cu1 104.40(16) . 10_556 ?
O1 Cu1 Cu1 75.0(3) . 10_556 ?
O21 Cu1 Cu1 24.20(19) . 10_556 ?
O11 Cu1 Cu1 165.17(16) . 10_556 ?
Cu1 Cu1 Cu1 90.0 3_655 10_556 ?
Cu1 Cu1 Cu1 90.0 5_665 10_556 ?
Cu2A Cu1 Cu1 85.27(5) . 10_556 ?
Cu2B Cu1 Cu1 95.12(5) . 10_556 ?
N20 Cu1 Cu1 77.7(2) . 8_666 ?
N21 Cu1 Cu1 102.01(19) . 8_666 ?
O17 Cu1 Cu1 125.50(16) . 8_666 ?
O1 Cu1 Cu1 52.6(2) . 8_666 ?
O21 Cu1 Cu1 48.1(2) . 8_666 ?
O11 Cu1 Cu1 140.28(16) . 8_666 ?
Cu1 Cu1 Cu1 77.022(6) 3_655 8_666 ?
Cu1 Cu1 Cu1 63.312(13) 5_665 8_666 ?
Cu2A Cu1 Cu1 93.63(5) . 8_666 ?
Cu2B Cu1 Cu1 101.22(5) . 8_666 ?
Cu1 Cu1 Cu1 26.688(13) 10_556 8_666 ?
O3A Cu2A O2A 92.1(9) . . y
O3A Cu2A N11 169.4(8) . . y
O2A Cu2A N11 95.8(8) . . y
O3A Cu2A N18 93.0(5) . . y
O2A Cu2A N18 172.5(11) . . y
N11 Cu2A N18 79.9(3) . . y
O3A Cu2A O4A 86(2) . . y
O2A Cu2A O4A 85.7(14) . . y
N11 Cu2A O4A 102(2) . . y
N18 Cu2A O4A 89.2(10) . . y
O3A Cu2A Cu1 90.6(5) . . ?
O2A Cu2A Cu1 169.8(10) . . ?
N11 Cu2A Cu1 80.5(2) . . ?
N18 Cu2A Cu1 15.5(3) . . ?
O4A Cu2A Cu1 104.3(9) . . ?
N11 Cu2B O2B 93.5(5) . . y
N11 Cu2B N18 80.8(3) . . y
O2B Cu2B N18 172.3(8) . . y
N11 Cu2B O3B 168.5(11) . . y
O2B Cu2B O3B 89.3(7) . . y
N18 Cu2B O3B 97.3(6) . . y
N11 Cu2B O4B 112.3(17) . . y
O2B Cu2B O4B 94.4(14) . . y
N18 Cu2B O4B 92.7(11) . . y
O3B Cu2B O4B 56.3(18) . . y
N11 Cu2B Cu1 77.8(2) . . ?
O2B Cu2B Cu1 168.2(7) . . ?
N18 Cu2B Cu1 4.1(2) . . ?
O3B Cu2B Cu1 100.8(5) . . ?
O4B Cu2B Cu1 96.3(10) . . ?
O12 Cl1 O11 112.3(3) . 5_665 ?
O12 Cl1 O11 112.3(3) . . ?
O11 Cl1 O11 106.5(4) 5_665 . ?
O12 Cl1 O11 112.3(3) . 3_655 ?
O11 Cl1 O11 106.5(4) 5_665 3_655 ?
O11 Cl1 O11 106.5(4) . 3_655 ?
Cl1 O11 Cu1 127.0(5) . . ?
O23 Cl2 O21 111.5(6) . . ?
O23 Cl2 O21 111.5(6) . 10_556 ?
O21 Cl2 O21 108.5(7) . 10_556 ?
O23 Cl2 O22 110.7(9) . . ?
O21 Cl2 O22 107.2(6) . . ?
O21 Cl2 O22 107.2(6) 10_556 . ?
Cl2 O21 Cu1 129.1(4) . . ?
Cu1 O1 Cu1 113.6(2) 3_655 . y
Cu1 O1 Cu1 113.6(2) 3_655 5_665 y
Cu1 O1 Cu1 113.6(2) . 5_665 y
Cu1 O1 O1 105.0(3) 3_655 8_666 ?
Cu1 O1 O1 105.0(3) . 8_666 ?
Cu1 O1 O1 105.0(3) 5_665 8_666 ?
C17 O17 Cu1 126.7(5) . . ?
C12 N11 C16 117.8(9) . . ?
C12 N11 Cu2B 126.6(7) . . ?
C16 N11 Cu2B 115.5(6) . . ?
C12 N11 Cu2A 126.4(7) . . ?
C16 N11 Cu2A 109.7(6) . . ?
Cu2B N11 Cu2A 27.80(15) . . ?
C17 N18 C19 116.8(7) . . ?
C17 N18 Cu2B 115.7(6) . . ?
C19 N18 Cu2B 126.1(6) . . ?
C17 N18 Cu2A 111.9(6) . . ?
C19 N18 Cu2A 128.5(6) . . ?
Cu2B N18 Cu2A 27.53(15) . . ?
C19 N20 N21 107.3(6) . 5_665 ?
C19 N20 Cu1 128.6(6) . . ?
N21 N20 Cu1 123.9(4) 5_665 . ?
C22 N21 N20 106.9(6) . 3_655 ?
C22 N21 Cu1 135.9(6) . . ?
N20 N21 Cu1 117.2(4) 3_655 . ?
C22 N22 H22A 119.6 . . ?
C22 N22 H22B 120.3 . . ?
H22A N22 H22B 120.0 . . ?
C19 N23 C22 105.3(7) . 5_665 ?
N11 C12 C13 120.4(10) . . ?
N11 C12 H12 118.4 . . ?
C13 C12 H12 121.2 . . ?
C14 C13 C12 121.6(10) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 118.2 . . ?
C15 C14 C13 117.1(10) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 122.4 . . ?
C14 C15 C16 120.7(9) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 118.6 . . ?
C15 C16 N11 122.1(8) . . ?
C15 C16 C17 125.2(8) . . ?
N11 C16 C17 112.6(8) . . ?
O17 C17 N18 131.0(7) . . ?
O17 C17 C16 114.4(7) . . ?
N18 C17 C16 114.6(8) . . ?
N20 C19 N23 110.2(7) . . ?
N20 C19 N18 127.9(7) . . ?
N23 C19 N18 121.9(7) . . ?
N21 C22 N22 128.2(8) . . ?
N21 C22 N23 110.3(7) . 3_655 ?
N22 C22 N23 121.5(8) . 3_655 ?
O32 Cl3 O31 110.8(7) . 10_556 ?
O32 Cl3 O31 110.8(7) . . ?
O31 Cl3 O31 108.3(14) 10_556 . ?
O32 Cl3 O33 111.0(10) . . ?
O31 Cl3 O33 107.9(7) 10_556 . ?
O31 Cl3 O33 107.9(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
O12 Cl1 O11 Cu1 -177.8(3) . . . . ?
O11 Cl1 O11 Cu1 -54.4(5) 5_665 . . . ?
O11 Cl1 O11 Cu1 58.9(5) 3_655 . . . ?
O23 Cl2 O21 Cu1 -84.8(10) . . . . ?
O21 Cl2 O21 Cu1 152.0(3) 10_556 . . . ?
O22 Cl2 O21 Cu1 36.6(10) . . . . ?
C16 N11 C12 C13 -5.3(17) . . . . ?
Cu2B N11 C12 C13 170.4(9) . . . . ?
Cu2A N11 C12 C13 -154.8(9) . . . . ?
N11 C12 C13 C14 5.5(19) . . . . ?
C12 C13 C14 C15 -3.6(18) . . . . ?
C13 C14 C15 C16 1.8(16) . . . . ?
C14 C15 C16 N11 -1.8(15) . . . . ?
C14 C15 C16 C17 -177.5(9) . . . . ?
C12 N11 C16 C15 3.6(15) . . . . ?
Cu2B N11 C16 C15 -172.6(7) . . . . ?
Cu2A N11 C16 C15 157.9(8) . . . . ?
C12 N11 C16 C17 179.7(9) . . . . ?
Cu2B N11 C16 C17 3.6(11) . . . . ?
Cu2A N11 C16 C17 -25.9(10) . . . . ?
Cu1 O17 C17 N18 8.9(14) . . . . ?
Cu1 O17 C17 C16 -171.2(5) . . . . ?
C19 N18 C17 O17 3.8(15) . . . . ?
Cu2B N18 C17 O17 171.1(8) . . . . ?
Cu2A N18 C17 O17 -159.1(8) . . . . ?
C19 N18 C17 C16 -176.1(8) . . . . ?
Cu2B N18 C17 C16 -8.8(10) . . . . ?
Cu2A N18 C17 C16 21.0(10) . . . . ?
C15 C16 C17 O17 -0.4(13) . . . . ?
N11 C16 C17 O17 -176.4(8) . . . . ?
C15 C16 C17 N18 179.5(9) . . . . ?
N11 C16 C17 N18 3.5(12) . . . . ?
N21 N20 C19 N23 -0.3(10) 5_665 . . . ?
Cu1 N20 C19 N23 174.8(6) . . . . ?
N21 N20 C19 N18 175.9(9) 5_665 . . . ?
Cu1 N20 C19 N18 -9.1(14) . . . . ?
C22 N23 C19 N20 -1.1(10) 5_665 . . . ?
C22 N23 C19 N18 -177.5(9) 5_665 . . . ?
C17 N18 C19 N20 -4.1(14) . . . . ?
Cu2B N18 C19 N20 -169.8(7) . . . . ?
Cu2A N18 C19 N20 155.5(8) . . . . ?
C17 N18 C19 N23 171.7(9) . . . . ?
Cu2B N18 C19 N23 6.0(13) . . . . ?
Cu2A N18 C19 N23 -28.7(13) . . . . ?
N20 N21 C22 N22 176.3(10) 3_655 . . . ?
Cu1 N21 C22 N22 -4.3(16) . . . . ?
N20 N21 C22 N23 -2.2(10) 3_655 . . 3_655 ?
Cu1 N21 C22 N23 177.1(6) . . . 3_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N22 H22A O17 0.88 2.31 2.996(10) 134.6 .
N22 H22B O31 0.88 2.57 3.037(16) 113.8 3_655
C12 H12 O2B 0.95 2.54 3.05(2) 113.4 .

_refine_diff_density_max         1.407
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.127

_shelxl_version_number           2013-3

_shelx_res_file                  
;
TITL 12acsf02 = ac33aca1n = 2-NO-V-20A in P6(3)/m, Mo, 100 K, 28/05/2012
CELL  0.71073   20.8110   20.8110   22.6200    90.000    90.000   120.000
ZERR  2          0.0030    0.0030    0.0030     0.000     0.000     0.000
LATT   1
SYMM           X - Y ,              X ,    0.50000 + Z
SYMM             - Y ,          X - Y ,              Z
SYMM             - X ,            - Y ,    0.50000 + Z
SYMM         - X + Y ,            - X ,              Z
SYMM               Y ,        - X + Y ,    0.50000 + Z
SFAC     C    H  Cl  Cu   N   O
UNIT    96  168  16  24  72 128
EQIV $1   -y+1, x-y, z
EQIV $2   -x+y+1, -x+1, z
EQIV $3   x, y, -z+1/2
EQIV $4   -x+y+1, -x+1, -z+1/2
BOND $H
CONF
OMIT  0   0   2
OMIT  0   0   8
OMIT  0   1   0
OMIT  0   1   1
OMIT  0   1   2
OMIT  0   4   0
OMIT -1   2   0
OMIT -1   2   2
OMIT -1   2   3
OMIT -1   2   6
OMIT -1   2  11
OMIT -1   2  17
OMIT -1   4   1
OMIT -1  11   5
OMIT -2   3   0
OMIT -2   3   1
OMIT -2   3   2
OMIT -2   3   8
OMIT -2   5   3
OMIT -3   4   3
OMIT -3   9   3
HTAB N22 O17
HTAB N22 O31_$1
HTAB C12 O2B
MERG 2
FMAP 2
PLAN -10
L.S. 20
BIND CU1 CU1_$1
BIND CU1 CU1_$2
BIND CU1 CU1_$3
BIND CU1 CU1_$4
BIND CU1 O11
BIND CU1 CU2A
BIND CU1 CU2B
BIND O1 O1_$4
FREE CU2A O2B
FREE CU2A O3B
FREE CU2B O2A
FREE CU2B O3A
FREE CU2A CU2B
FREE CU2A O4B
FREE CU2B O4A
FREE O2A O2B
FREE O3A O3B
FREE O3A O4B
FREE O3B O4A
RTAB O...O O3A N23
RTAB O...O O3A O5
RTAB O...O O3A O31
RTAB O...O O3B N23
RTAB O...O O3B O31
RTAB O...O O4A N23
RTAB O...O O4B O5
MPLA 3 CU1 CU1_$1 CU1_$2 O1
MPLA 4 O1 N20 O17 N21 CU1
MPLA 6 N11 C12 C13 C14 C15 C16 C17 CU2A
MPLA 4 N11 N18 O2A O3A CU2A
MPLA 4 N11 N18 O2B O3B CU2B
MPLA 6 N11 C12 C13 C14 C15 C16 C17 CU2B
MPLA 5 O17 C17 N18 C19 N20 CU1
MPLA 5 C19 N20 N21 C22 N23 CU1 N18 N22
ACTA
SIZE 0.24 0.15 0.10
TEMP -173
WGHT    0.179000
FVAR       0.21684
CU1   4    0.599035    0.226946    0.102185    11.00000    0.02703    0.02513 =
         0.06872   -0.00275    0.00063    0.01297
CU2A  4    0.311875    0.044404    0.121337    10.50000    0.03601    0.04823 =
         0.13733    0.00435    0.00892    0.00997
CU2B  4    0.304182    0.052804    0.081023    10.50000    0.03067    0.03408 =
         0.13241   -0.00899   -0.00500    0.00896
SADI CL1 O11  CL1 O12
SADI O11 O12
CL1   3    0.666667    0.333333   -0.028553    10.33333    0.04039    0.04039 =
         0.07816    0.00000    0.00000    0.02019
O11   6    0.623558    0.261527   -0.004907    11.00000    0.08456    0.05739 =
         0.10468   -0.00501    0.01189    0.01208
O12   6    0.666667    0.333333   -0.089740    10.33333    0.12932    0.12932 =
         0.08573    0.00000    0.00000    0.06466
SADI CL2 O21  CL2 O22  CL2 O23
SADI O21 O22  O21 O23  O22 O23
CL2   3    0.602620    0.183036    0.250000    10.50000    0.05623    0.09648 =
         0.10221    0.00000    0.00000    0.02402
O21   6    0.559523    0.174082    0.199667    11.00000    0.05750    0.14848 =
         0.08430    0.01116   -0.01182    0.03931
O22   6    0.662333    0.257771    0.250000    10.50000    0.16461    0.20530 =
         0.12036    0.00000    0.00000   -0.08769
O23   6    0.629554    0.133302    0.250000    10.50000    0.32822    0.31642 =
         0.28636    0.00000    0.00000    0.29390
O1    6    0.666667    0.333333    0.125161    10.33333    0.01783    0.01783 =
         0.07622    0.00000    0.00000    0.00892
O2A   6    0.207466   -0.035903    0.137685    10.50000    0.05242    0.12069 =
         0.30665   -0.01142    0.03580   -0.00265
O2B   6    0.199378   -0.021806    0.059430    10.50000    0.08092    0.06345 =
         0.34123   -0.04845    0.00968    0.03055
O3A   6    0.303397    0.112147    0.174915    10.50000    0.06320    0.04419 =
         0.23564    0.00676    0.08144    0.01858
O3B   6    0.269423    0.122871    0.107267    10.50000    0.07252    0.07492 =
         0.33396   -0.05761   -0.04170    0.05358
O4A   6    0.262349    0.084510    0.054701    10.50000    0.26553    0.58370 =
         0.15380    0.23485   -0.10367   -0.10723
O4B   6    0.274956    0.064490    0.181307    10.50000    0.13169    0.99429 =
         0.23964    0.36608    0.00726    0.08521
O17   6    0.526522    0.124290    0.080591    11.00000    0.03535    0.02713 =
         0.07158   -0.00776    0.00589    0.01078
N11   5    0.339334   -0.018832    0.072424    11.00000    0.04185    0.03956 =
         0.12596   -0.01253    0.01781    0.00181
N18   5    0.413321    0.121868    0.093639    11.00000    0.03837    0.03366 =
         0.12304   -0.01065    0.01598    0.01588
N20   5    0.518554    0.245849    0.100251    11.00000    0.02330    0.02362 =
         0.08406   -0.00436   -0.00496    0.01106
N21   5    0.683001    0.210054    0.103828    11.00000    0.02836    0.02021 =
         0.07686   -0.00310    0.00330    0.01038
N22   5    0.639810    0.082059    0.114114    11.00000    0.04940    0.04088 =
         0.17284    0.00857    0.00600    0.02040
AFIX   3
H22A  2    0.592671    0.069586    0.114406    11.00000   -1.20000
H22B  2    0.652311    0.047448    0.115690    11.00000   -1.20000
AFIX   0
N23   5    0.409234    0.234996    0.103656    11.00000    0.04670    0.04101 =
         0.12468   -0.00719    0.00108    0.02759
C12   1    0.297290   -0.092037    0.063050    11.00000    0.07048    0.05225 =
         0.13486   -0.02247   -0.00604    0.01498
AFIX   3
H12   2    0.244960   -0.114209    0.066736    11.00000   -1.20000
AFIX   0
C13   1    0.329983   -0.134129    0.049159    11.00000    0.08518    0.04578 =
         0.11377   -0.01697    0.00830    0.01043
AFIX   3
H13   2    0.298614   -0.184372    0.037749    11.00000   -1.20000
AFIX   0
C14   1    0.406303   -0.103843    0.049346    11.00000    0.06490    0.02933 =
         0.10304   -0.01129    0.02593    0.00047
AFIX   3
H14   2    0.429180   -0.132938    0.042813    11.00000   -1.20000
AFIX   0
C15   1    0.448090   -0.030132    0.060502    11.00000    0.04363    0.03379 =
         0.09299    0.00300    0.01366    0.01702
AFIX   3
H15   2    0.500736   -0.006437    0.060974    11.00000   -1.20000
AFIX   0
C16   1    0.415321    0.011340    0.072602    11.00000    0.05598    0.03376 =
         0.06802   -0.00041    0.00687    0.01210
C17   1    0.456080    0.093741    0.083273    11.00000    0.04938    0.02664 =
         0.07141   -0.01001   -0.00787    0.01400
C19   1    0.448318    0.198828    0.100099    11.00000    0.03407    0.03362 =
         0.08759   -0.00650    0.00640    0.01097
C22   1    0.691653    0.152943    0.107090    11.00000    0.03525    0.04197 =
         0.10416   -0.00308    0.00232    0.02200
SADI CL3 O31  CL3 O32  CL3 O33
SADI O31 O32  O31 O33  O32 O33
CL3   3    0.297434    0.277010    0.250000    10.50000    0.09505    0.12837 =
         0.18787    0.00000    0.00000    0.07195
O31   6    0.322518    0.256383    0.199510    11.00000    0.26752    0.26143 =
         0.18229    0.00477    0.09170    0.15596
O32   6    0.221025    0.243531    0.250000    10.50000    0.08239    0.24492 =
         0.55771    0.00000    0.00000    0.08633
O33   6    0.330855    0.355629    0.250000    10.50000    0.45203    0.17177 =
         0.31730    0.00000    0.00000    0.20289
O5    6    0.421318    0.185632    0.250000    10.50000    0.14746    0.22664 =
         0.13229    0.00000    0.00000    0.13900
O6    6    0.312672    0.549883    0.250000    10.50000    0.13053    0.11605 =
         0.08518    0.00000    0.00000    0.08695
HKLF 4

REM  12acsf02 = ac33aca1n = 2-NO-V-20A in P6(3)/m, Mo, 100 K, 28/05/2012
REM R1 =  0.0798 for    2271 Fo > 4sig(Fo)  and  0.1125 for all    3580 data
REM    301 parameters refined using     13 restraints

END

WGHT      0.1784      0.0000

REM Highest difference peak  1.407,  deepest hole -0.503,  1-sigma level  0.127
Q1    1   0.5399  0.1409  0.2500  10.50000  0.05    1.41
Q2    1   0.6667  0.3333  0.7500  10.16667  0.05    0.73
Q3    1   0.1373 -0.0624  0.0306  11.00000  0.05    0.60
Q4    1   0.2792  0.3923  0.4230  11.00000  0.05    0.59
Q5    1   0.5444  0.2208  0.2500  10.50000  0.05    0.57
Q6    1   0.0153  0.3685  0.2727  11.00000  0.05    0.57
Q7    1   0.1375 -0.0985  0.1783  11.00000  0.05    0.55
Q8    1   0.2651  0.3553  0.4304  11.00000  0.05    0.51
Q9    1   0.4812  0.1616  0.2500  10.50000  0.05    0.48
Q10   1   0.2809  0.0201  0.1775  11.00000  0.05    0.48
;
_shelx_res_checksum              71010
####################################################################### 
# 
# 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_11acsf62
_database_code_depnum_ccdc_archive 'CCDC 1935981'
loop_
_audit_author_name
_audit_author_address
'Alfonso Castineiras'
;University of Santiago de Compostela
Spain
;
_audit_update_record             
;
2019-06-23 deposited with the CCDC.	2019-09-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_11acsf62            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         40 Report
RESPONSE: Due to severe disorder, the uncoordinated atoms were refined
 isotropically.
;
_vrf_PLAT215_11acsf62            
;
PROBLEM: Disordered O52       has ADP max/min Ratio .....        6.4 Note  
RESPONSE: This atom is affected by thermal vibrational disorder giving a
 prolate ellipsoid.
;
_vrf_PLAT430_11acsf62            
;
PROBLEM: Short Inter D...A Contact  O77      ..O101     .       2.41 Ang.  
RESPONSE: The structure is very disordered, particularly oxygen atoms is of
 water molecules, the hydrogen atoms of which can not be located on the
 difference map but the H atoms participates in hydrogen bonding with other
 atoms.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H85 Cl11 Cu14 N42 O73, 2(Cl O4), 14(H2 O)'
_chemical_formula_sum            'C56 H113 Cl13 Cu14 N42 O95'
_chemical_formula_weight         4245.29

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'
Cl Cl 0.1484 0.1585 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   35.294(3)
_cell_length_b                   20.8571(17)
_cell_length_c                   23.370(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.149(5)
_cell_angle_gamma                90
_cell_volume                     17030(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7556
_cell_measurement_theta_min      2.2455
_cell_measurement_theta_max      21.5345

_exptl_crystal_description       prism
_exptl_crystal_colour            Green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.656
_exptl_crystal_F_000             8520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.019
_shelx_estimated_absorpt_T_min   0.564
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8926
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12143
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.137
_diffrn_reflns_theta_max         23.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.788
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.788
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.788
_reflns_number_total             12143
_reflns_number_gt                7373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'APEX2 Software (Bruker, 2013)'
_computing_cell_refinement       'APEX2 Software (Bruker, 2013)'
_computing_data_reduction        'APEX2 Software (Bruker, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Solvent molecules (observed from the difference Fourier maps) could not be
 identified because of significant disorder and/or partial occupancy, they
 were SQUEEZE'd out using PLATON

 Final refinement included a) the displacement-coefficient restrains ISOR of
 0.005 for O77, N78, N80, O10, O12, O13, and O14 to prevent these atoms can be
 split into two positions or 'non-positive definite', and SADI for perchlorate
 ions of Cl1, Cl3, Cl6, Cl7 and Cl8, to restrain these ions to be a regular
 tetrahedron, and b) instructions AFIX 66 and AFIX 59 to perform rigid group
 refinements for pyridyl ring, N71/C72/C73/C74/C75/C76, and triazolyl ring,
 C79/N80/N81/C82/N83, respectively.

 The large discrepancy between the R and wR values is due to the high thermal
 vibration present in perchlorate groups and crystallization water molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+927.1656P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12143
_refine_ls_number_parameters     777
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1768
_refine_ls_R_factor_gt           0.1198
_refine_ls_wR_factor_ref         0.2873
_refine_ls_wR_factor_gt          0.2663
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.000
_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
Cu1 Cu 0.03765(4) 0.17574(7) 0.39385(8) 0.0394(5) Uani 1 1 d . . . . .
Cu2 Cu 0.05256(4) 0.33374(8) 0.38280(8) 0.0410(5) Uani 1 1 d . . . . .
Cu3 Cu 0.12602(4) 0.23016(8) 0.38927(9) 0.0428(5) Uani 1 1 d . . . . .
Cu4 Cu 0.21766(5) 0.02501(10) 0.42097(11) 0.0674(7) Uani 1 1 d . . . . .
Cu5 Cu -0.10960(5) 0.15154(9) 0.42321(11) 0.0596(6) Uani 1 1 d . . . . .
Cu6 Cu 0.11645(6) 0.56742(9) 0.40770(12) 0.0735(8) Uani 1 1 d . . . . .
Cu7 Cu -0.0195(2) 0.2352(3) 0.7184(3) 0.128(2) Uani 0.5 1 d . . P . .
Cu8 Cu 0.12091(13) 0.1970(2) 0.6731(2) 0.0714(13) Uani 0.5 1 d . . P . .
Cl1 Cl 0.08456(11) 0.24519(18) 0.52222(18) 0.0546(10) Uani 1 1 d D . . . .
O11 O 0.0608(3) 0.1973(5) 0.4959(5) 0.087(4) Uani 1 1 d D . . . .
O12 O 0.0648(5) 0.3050(7) 0.5033(8) 0.175(8) Uani 1 1 d D U . . .
O13 O 0.1170(4) 0.2506(7) 0.4939(7) 0.125(6) Uani 1 1 d D U . . .
O14 O 0.0914(7) 0.2450(11) 0.5793(7) 0.140(13) Uani 0.5 1 d D U P . .
Cl2 Cl 0.0000 0.1760(5) 0.2500 0.121(3) Uani 1 2 d S T P . .
O21 O 0.0085(4) 0.1398(6) 0.3002(6) 0.093(5) Uani 1 1 d . . . . .
O22 O 0.0350(6) 0.2189(10) 0.2457(8) 0.141(7) Uiso 1 1 d . . . . .
Cl3 Cl 0.2393(4) 0.0604(7) 0.2906(6) 0.126(5) Uani 0.5 1 d D . P . .
O31 O 0.2338(6) 0.0190(10) 0.3307(8) 0.063(7) Uani 0.5 1 d D . P . .
O32 O 0.2462(11) 0.0321(15) 0.2419(12) 0.177(17) Uiso 0.5 1 d D . P . .
O33 O 0.2076(9) 0.0975(18) 0.2782(17) 0.25(3) Uiso 0.5 1 d D . P . .
O34 O 0.2684(10) 0.1005(17) 0.3094(15) 0.25(3) Uiso 0.5 1 d D . P . .
Cl4 Cl 0.21268(13) 0.0548(3) 0.5685(2) 0.0815(15) Uani 1 1 d . . . . .
O41 O 0.1998(3) 0.0128(6) 0.5188(6) 0.081(4) Uani 1 1 d . . . . .
O42 O 0.2530(4) 0.0443(7) 0.5829(6) 0.096(4) Uiso 1 1 d . . . . .
O43 O 0.1929(4) 0.0380(7) 0.6156(6) 0.095(4) Uiso 1 1 d . . . . .
O44 O 0.2065(4) 0.1202(7) 0.5548(6) 0.097(4) Uiso 1 1 d . . . . .
Cl5 Cl -0.0675(3) 0.1662(3) 0.5716(4) 0.131(3) Uani 1 1 d . . . . .
O51 O -0.0927(5) 0.1981(7) 0.5200(7) 0.106(5) Uani 1 1 d . . . . .
O52 O -0.0573(9) 0.2122(9) 0.6130(10) 0.086(9) Uani 0.5 1 d . . P . .
O53 O -0.0941(6) 0.1181(11) 0.5912(9) 0.160(8) Uiso 1 1 d . . . . .
O54 O -0.0347(6) 0.1320(10) 0.5541(8) 0.136(6) Uiso 1 1 d . . . . .
Cl6 Cl -0.1248(3) 0.0716(5) 0.2901(4) 0.080(3) Uani 0.5 1 d D . P . .
O61 O -0.1324(4) 0.1243(7) 0.3235(7) 0.033(4) Uani 0.5 1 d D . P . .
O62 O -0.1206(7) 0.0865(11) 0.2344(9) 0.116(11) Uiso 0.5 1 d D . P . .
O63 O -0.0950(7) 0.0337(11) 0.3160(10) 0.123(11) Uiso 0.5 1 d D . P . .
O64 O -0.1587(7) 0.0315(12) 0.2881(12) 0.148 Uiso 0.5 1 d D U P . .
Cl7 Cl 0.12236(18) 0.5303(5) 0.5501(3) 0.179(5) Uani 1 1 d D . . . .
O71 O 0.1444(3) 0.5396(7) 0.5052(6) 0.106(5) Uani 1 1 d D . . . .
O72 O 0.1075(7) 0.5936(9) 0.5607(10) 0.259(15) Uiso 1 1 d D . . . .
O73 O 0.0920(5) 0.4907(10) 0.5375(9) 0.214(11) Uiso 1 1 d D . . . .
O74 O 0.1464(4) 0.5118(8) 0.6008(6) 0.134(6) Uiso 1 1 d D . . . .
Cl8 Cl 0.1340(3) 0.3902(8) 0.2310(5) 0.183(10) Uani 0.5 1 d D . P . .
O81 O 0.1086(7) 0.4186(13) 0.2517(11) 0.106(10) Uiso 0.5 1 d D . P . .
O82 O 0.1620(9) 0.4311(19) 0.2321(15) 0.31(4) Uiso 0.5 1 d D . P . .
O83 O 0.1249(6) 0.3760(11) 0.1792(9) 0.068(6) Uiso 0.5 1 d D . P . .
O84 O 0.1473(11) 0.3440(15) 0.2597(13) 0.22(2) Uiso 0.5 1 d D . P . .
Cl9 Cl 0.0000 0.5221(3) 0.2500 0.095(3) Uani 1 2 d S T P . .
O91 O 0.0189(7) 0.5689(13) 0.2898(11) 0.194(10) Uiso 1 1 d . . . . .
O92 O 0.0195(7) 0.4882(12) 0.2111(11) 0.184(9) Uiso 1 1 d . . . . .
O1 O 0.0695(2) 0.2451(4) 0.3672(4) 0.038(2) Uani 1 1 d . . . . .
H1 H 0.0652 0.2414 0.3241 0.045 Uiso 1 1 d R U . . .
O2 O 0.0377(3) 0.3567(5) 0.2821(5) 0.067(3) Uani 1 1 d . . . . .
O3 O 0.1311(6) 0.2145(9) 0.2894(7) 0.138(7) Uani 1 1 d . . . . .
O4 O 0.1804(3) -0.0442(6) 0.3952(7) 0.088(4) Uani 1 1 d . . . . .
O5 O 0.2571(3) -0.0411(6) 0.4459(7) 0.088(4) Uani 1 1 d . . . . .
O6 O -0.1595(3) 0.1303(6) 0.4481(7) 0.094(5) Uani 1 1 d . . . . .
O7 O -0.1301(3) 0.2382(5) 0.3981(7) 0.086(4) Uani 1 1 d . . . . .
O8 O 0.1011(5) 0.5902(11) 0.3128(9) 0.166(9) Uani 1 1 d . . . . .
O9 O 0.1693(3) 0.5484(5) 0.3918(6) 0.076(4) Uani 1 1 d . . . . .
O10 O 0.1319(4) 0.6572(7) 0.4290(7) 0.102(5) Uani 1 1 d . U . . .
O17 O 0.0026(2) 0.1107(4) 0.4175(5) 0.047(3) Uani 1 1 d . . . . .
O37 O 0.1803(2) 0.2090(4) 0.4147(5) 0.049(3) Uani 1 1 d . . . . .
O57 O 0.0397(2) 0.4211(4) 0.4054(4) 0.043(2) Uani 1 1 d . . . . .
N11 N -0.0897(3) 0.0647(5) 0.4410(6) 0.046(3) Uani 1 1 d . . . . .
N18 N -0.0553(3) 0.1678(5) 0.4117(6) 0.046(3) Uani 1 1 d . . . . .
N20 N -0.0024(3) 0.2368(5) 0.3969(5) 0.038(3) Uani 1 1 d . . . . .
N21 N 0.0015(3) 0.3014(5) 0.3854(5) 0.039(3) Uani 1 1 d . . . . .
N22 N -0.0424(4) 0.3876(6) 0.3694(5) 0.052(3) Uiso 1 1 d . . . . .
H22A H -0.0249 0.4152 0.3618 0.062 Uiso 1 1 d R U . . .
H22B H -0.0663 0.4000 0.3684 0.062 Uiso 1 1 d R U . . .
N23 N -0.0588(3) 0.2812(6) 0.3915(5) 0.045(3) Uiso 1 1 d . . . . .
N31 N 0.2542(3) 0.0961(6) 0.4398(6) 0.055(4) Uani 1 1 d . . . . .
N38 N 0.1798(3) 0.0974(5) 0.4105(6) 0.046(3) Uani 1 1 d . . . . .
N40 N 0.1160(3) 0.1418(5) 0.3984(5) 0.036(3) Uani 1 1 d . . . . .
N41 N 0.0792(3) 0.1151(5) 0.3910(5) 0.041(3) Uani 1 1 d . . . . .
N42 N 0.0546(4) 0.0091(7) 0.3799(6) 0.063(4) Uiso 1 1 d . . . . .
H42A H 0.0596 -0.0321 0.3777 0.076 Uiso 1 1 d R U . . .
H42B H 0.0307 0.0225 0.3753 0.076 Uiso 1 1 d R U . . .
N43 N 0.1210(3) 0.0361(6) 0.3972(5) 0.044(3) Uiso 1 1 d . . . . .
N51 N 0.0644(3) 0.5843(6) 0.4237(5) 0.051(3) Uiso 1 1 d . . . . .
N58 N 0.0966(3) 0.4772(5) 0.4006(6) 0.053(3) Uani 1 1 d . . . . .
N60 N 0.1044(3) 0.3625(5) 0.3902(6) 0.045(3) Uani 1 1 d . . . . .
N61 N 0.1352(3) 0.3223(5) 0.3847(6) 0.050(3) Uani 1 1 d . . . . .
N62 N 0.2017(4) 0.3397(7) 0.3822(6) 0.069(4) Uiso 1 1 d . . . . .
H62A H 0.2061 0.2984 0.3792 0.083 Uiso 1 1 d R U . . .
H62B H 0.2207 0.3672 0.3832 0.083 Uiso 1 1 d R U . . .
N63 N 0.1554(4) 0.4213(6) 0.3943(5) 0.052(3) Uiso 1 1 d . . . . .
C12 C -0.1091(5) 0.0138(8) 0.4552(7) 0.057(4) Uiso 1 1 d . . . . .
H12 H -0.1351 0.0188 0.4604 0.068 Uiso 1 1 d R U . . .
C13 C -0.0928(4) -0.0457(8) 0.4625(7) 0.054(4) Uiso 1 1 d . . . . .
H13 H -0.1079 -0.0814 0.4705 0.064 Uiso 1 1 d R U . . .
C14 C -0.0548(4) -0.0543(8) 0.4561(7) 0.051(4) Uiso 1 1 d . . . . .
H14 H -0.0426 -0.0948 0.4621 0.061 Uiso 1 1 d R U . . .
C15 C -0.0352(4) -0.0018(7) 0.4433(6) 0.045(4) Uiso 1 1 d . . . . .
H15 H -0.0087 -0.0052 0.4403 0.054 Uiso 1 1 d R U . . .
C16 C -0.0529(4) 0.0568(7) 0.4342(6) 0.043(4) Uiso 1 1 d . . . . .
C17 C -0.0330(4) 0.1149(7) 0.4184(6) 0.042(4) Uiso 1 1 d . . . . .
C19 C -0.0384(4) 0.2240(7) 0.4009(6) 0.040(3) Uiso 1 1 d . . . . .
C22 C -0.0329(4) 0.3272(7) 0.3820(6) 0.041(3) Uiso 1 1 d . . . . .
C32 C 0.2925(5) 0.0912(8) 0.4554(7) 0.061(4) Uiso 1 1 d . . . . .
H32 H 0.3038 0.0500 0.4616 0.073 Uiso 1 1 d R U . . .
C33 C 0.3144(5) 0.1441(8) 0.4650(7) 0.063(5) Uiso 1 1 d . . . . .
H33 H 0.3412 0.1397 0.4766 0.076 Uiso 1 1 d R U . . .
C34 C 0.2996(5) 0.2039(8) 0.4580(7) 0.062(5) Uiso 1 1 d . . . . .
H34 H 0.3154 0.2409 0.4621 0.074 Uiso 1 1 d R U . . .
C35 C 0.2597(4) 0.2086(7) 0.4437(7) 0.050(4) Uiso 1 1 d . . . . .
H35 H 0.2478 0.2496 0.4401 0.060 Uiso 1 1 d R U . . .
C36 C 0.2389(4) 0.1537(7) 0.4336(6) 0.043(4) Uiso 1 1 d . . . . .
C37 C 0.1961(4) 0.1552(7) 0.4187(6) 0.039(3) Uiso 1 1 d . . . . .
C39 C 0.1404(4) 0.0935(7) 0.4018(6) 0.040(3) Uiso 1 1 d . . . . .
C42 C 0.0835(4) 0.0514(7) 0.3898(7) 0.046(4) Uiso 1 1 d . . . . .
C52 C 0.0507(5) 0.6401(9) 0.4404(7) 0.063(5) Uiso 1 1 d . . . . .
H52 H 0.0667 0.6769 0.4447 0.076 Uiso 1 1 d R U . . .
C53 C 0.0136(5) 0.6459(9) 0.4535(8) 0.065(5) Uiso 1 1 d . . . . .
H53 H 0.0039 0.6863 0.4633 0.078 Uiso 1 1 d R U . . .
C54 C -0.0093(4) 0.5928(7) 0.4507(7) 0.049(4) Uiso 1 1 d . . . . .
H54 H -0.0347 0.5963 0.4595 0.059 Uiso 1 1 d R U . . .
C55 C 0.0044(4) 0.5347(7) 0.4349(6) 0.042(3) Uiso 1 1 d . . . . .
H55 H -0.0112 0.4974 0.4332 0.050 Uiso 1 1 d R U . . .
C56 C 0.0412(4) 0.5318(7) 0.4224(6) 0.041(3) Uiso 1 1 d . . . . .
C57 C 0.0600(4) 0.4707(7) 0.4083(6) 0.044(4) Uiso 1 1 d . . . . .
C59 C 0.1169(4) 0.4211(7) 0.3937(6) 0.042(4) Uiso 1 1 d . . . . .
C62 C 0.1653(5) 0.3598(8) 0.3864(7) 0.058(4) Uiso 1 1 d . . . . .
N71 N 0.1169(6) 0.2909(7) 0.6734(10) 0.076(9) Uani 0.5 1 d G . P . .
C72 C 0.1450(5) 0.3347(10) 0.6639(10) 0.063(9) Uiso 0.5 1 d G . P . .
H72 H 0.1701 0.3202 0.6605 0.076 Uiso 0.5 1 calc R U P . .
C73 C 0.1364(6) 0.3997(9) 0.6592(11) 0.076(11) Uiso 0.5 1 d G . P . .
H73 H 0.1557 0.4296 0.6527 0.091 Uiso 0.5 1 calc R U P . .
C74 C 0.0997(7) 0.4209(8) 0.6642(11) 0.085(12) Uiso 0.5 1 d G . P . .
H74 H 0.0938 0.4653 0.6610 0.102 Uiso 0.5 1 calc R U P . .
C75 C 0.0716(5) 0.3771(10) 0.6737(11) 0.076(11) Uiso 0.5 1 d G . P . .
H75 H 0.0465 0.3916 0.6771 0.091 Uiso 0.5 1 calc R U P . .
C76 C 0.0802(5) 0.3121(9) 0.6784(10) 0.054(8) Uiso 0.5 1 d G . P . .
C77 C 0.0513(12) 0.266(3) 0.692(3) 0.14(2) Uiso 0.5 1 d D . P . .
N78 N 0.0676(9) 0.2000(16) 0.6869(14) 0.078(9) Uani 0.5 1 d . U P . .
O77 O 0.0177(10) 0.2810(16) 0.6965(14) 0.110(10) Uani 0.5 1 d D U P . .
C79 C 0.0438(8) 0.1564(12) 0.6943(13) 0.089(13) Uiso 0.5 1 d G . P . .
N80 N 0.0071(8) 0.1594(14) 0.7128(13) 0.106(12) Uani 0.5 1 d G U P . .
N81 N -0.0054(8) 0.0956(15) 0.7205(13) 0.134(16) Uiso 0.5 1 d G . P . .
C82 C 0.0236(8) 0.0531(13) 0.7069(13) 0.085(12) Uiso 0.5 1 d G . P . .
N83 N 0.0539(7) 0.0907(13) 0.6907(11) 0.084(10) Uiso 0.5 1 d G . P . .
H83 H 0.0739 0.0768 0.6809 0.101 Uiso 0.5 1 d R U P . .
N82 N 0.0254(9) -0.0050(14) 0.7069(12) 0.072(8) Uiso 0.5 1 d . . P . .
H82A H 0.0459 -0.0259 0.6997 0.086 Uiso 0.5 1 d R U P . .
H82B H 0.0055 -0.0262 0.7157 0.086 Uiso 0.5 1 d R U P . .
O101 O -0.0520(14) 0.311(2) 0.711(2) 0.178(17) Uiso 0.5 1 d . . P . .
O102 O -0.0648(17) 0.184(3) 0.747(3) 0.23(2) Uiso 0.5 1 d . . P . .
O103 O 0.1253(8) 0.1071(13) 0.6701(12) 0.090(8) Uiso 0.5 1 d . . P . .
O104 O 0.1736(7) 0.1951(12) 0.6513(11) 0.078(7) Uiso 0.5 1 d . . P . .
O105 O 0.2310(4) 0.6011(7) 0.4511(6) 0.097(4) Uiso 1 1 d . . . . .
O106 O 0.2189(5) 0.0986(9) 0.1312(8) 0.132(6) Uiso 1 1 d . . . . .
O107 O 0.2049(5) 0.3974(9) 0.1239(8) 0.128(6) Uiso 1 1 d . . . . .
O108 O 0.1706(6) 0.3072(10) 0.0385(9) 0.159(8) Uiso 1 1 d . . . . .
O109 O 0.1777(8) 0.9206(13) 0.2851(12) 0.207(11) Uiso 1 1 d . . . . .
O110 O 0.1805(9) 0.5703(16) 0.2855(14) 0.257(14) Uiso 1 1 d . . . . .
O111 O 0.1817(7) 0.8441(11) 0.4520(10) 0.097(9) Uiso 0.62(3) 1 d . . P . .
O112 O 0.2118(7) 0.7902(11) 0.4329(11) 0.041(9) Uiso 0.38(3) 1 d . . P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0195(8) 0.0297(9) 0.0684(13) 0.0018(8) 0.0044(8) -0.0042(7)
Cu2 0.0217(8) 0.0289(9) 0.0730(13) 0.0018(8) 0.0087(8) -0.0051(7)
Cu3 0.0204(8) 0.0332(9) 0.0750(14) -0.0001(9) 0.0076(8) -0.0039(7)
Cu4 0.0339(10) 0.0524(12) 0.117(2) -0.0095(12) 0.0133(11) 0.0081(9)
Cu5 0.0277(9) 0.0410(11) 0.1131(19) 0.0084(11) 0.0201(10) -0.0066(8)
Cu6 0.0429(11) 0.0343(11) 0.147(2) 0.0076(12) 0.0257(13) -0.0095(9)
Cu7 0.145(6) 0.094(5) 0.146(6) -0.026(4) 0.018(5) 0.013(4)
Cu8 0.079(3) 0.055(3) 0.076(3) -0.008(2) -0.004(3) 0.007(2)
Cl1 0.048(2) 0.049(2) 0.066(3) 0.001(2) 0.003(2) -0.0120(18)
O11 0.090(9) 0.073(9) 0.089(10) 0.011(7) -0.018(8) -0.037(7)
O12 0.173(9) 0.171(9) 0.181(9) -0.005(5) 0.029(5) 0.001(5)
O13 0.118(7) 0.131(7) 0.128(7) -0.011(5) 0.022(5) -0.012(5)
O14 0.142(14) 0.141(14) 0.136(14) 0.001(5) 0.020(5) -0.007(5)
Cl2 0.131(8) 0.086(6) 0.133(9) 0.000 -0.029(6) 0.000
O21 0.109(11) 0.076(9) 0.079(10) 0.030(8) -0.032(8) -0.005(8)
Cl3 0.138(12) 0.143(13) 0.098(10) -0.043(10) 0.021(9) 0.030(10)
O31 0.094(18) 0.074(16) 0.028(13) 0.002(11) 0.033(12) -0.017(13)
Cl4 0.054(3) 0.099(4) 0.091(4) 0.011(3) 0.010(3) -0.034(3)
O41 0.069(8) 0.088(9) 0.089(10) -0.005(8) 0.022(7) -0.042(7)
Cl5 0.194(8) 0.059(4) 0.145(7) -0.006(4) 0.037(6) -0.013(4)
O51 0.139(14) 0.058(9) 0.124(14) 0.000(9) 0.025(11) 0.009(9)
O52 0.17(3) 0.019(11) 0.055(16) -0.026(11) -0.018(16) -0.004(13)
Cl6 0.081(7) 0.096(8) 0.060(6) 0.003(6) 0.003(5) 0.007(6)
O61 0.022(9) 0.033(10) 0.037(11) 0.013(9) -0.020(8) -0.006(7)
Cl7 0.061(4) 0.356(15) 0.113(6) -0.034(7) -0.010(4) 0.072(6)
O71 0.048(8) 0.138(14) 0.137(14) -0.041(11) 0.028(9) 0.007(8)
Cl8 0.120(10) 0.37(3) 0.074(8) 0.138(12) 0.068(8) 0.168(15)
Cl9 0.105(6) 0.045(4) 0.145(8) 0.000 0.055(6) 0.000
O1 0.023(5) 0.036(5) 0.053(6) 0.004(4) 0.002(4) -0.004(4)
O2 0.075(8) 0.063(8) 0.064(8) 0.013(6) 0.008(6) 0.003(6)
O3 0.178(18) 0.147(16) 0.092(13) -0.002(11) 0.026(12) -0.017(14)
O4 0.047(7) 0.054(7) 0.160(14) -0.030(8) 0.005(8) 0.011(6)
O5 0.052(7) 0.073(9) 0.139(13) -0.004(8) 0.018(8) 0.015(6)
O6 0.040(7) 0.065(8) 0.184(15) 0.009(9) 0.041(8) -0.006(6)
O7 0.039(6) 0.054(7) 0.170(14) 0.029(8) 0.036(8) -0.002(5)
O8 0.104(13) 0.23(2) 0.171(19) 0.121(17) 0.033(12) -0.007(14)
O9 0.052(7) 0.045(7) 0.137(12) 0.005(7) 0.034(7) -0.016(5)
O10 0.102(5) 0.102(5) 0.103(5) 0.0000(10) 0.0146(12) -0.0002(10)
O17 0.021(5) 0.039(6) 0.084(8) 0.007(5) 0.017(5) -0.004(4)
O37 0.025(5) 0.042(6) 0.081(8) 0.001(5) 0.009(5) 0.001(4)
O57 0.033(5) 0.023(5) 0.075(7) 0.002(5) 0.011(5) -0.009(4)
N11 0.033(6) 0.037(7) 0.069(9) 0.000(6) 0.007(6) -0.014(5)
N18 0.024(6) 0.032(6) 0.081(10) 0.004(6) 0.009(6) -0.014(5)
N20 0.019(5) 0.031(6) 0.066(8) 0.004(6) 0.006(5) -0.002(4)
N21 0.024(6) 0.026(6) 0.068(9) 0.000(6) 0.009(6) -0.005(5)
N31 0.016(6) 0.058(8) 0.094(11) -0.004(7) 0.014(6) 0.007(5)
N38 0.023(6) 0.039(7) 0.077(9) -0.009(6) 0.012(6) 0.005(5)
N40 0.014(5) 0.036(6) 0.057(8) 0.001(6) 0.002(5) -0.004(4)
N41 0.024(6) 0.031(6) 0.068(9) 0.000(6) 0.007(6) -0.004(5)
N58 0.040(7) 0.035(7) 0.088(10) 0.008(7) 0.026(7) -0.004(5)
N60 0.029(6) 0.031(6) 0.075(9) 0.000(6) 0.010(6) -0.008(5)
N61 0.016(5) 0.034(7) 0.101(11) -0.001(7) 0.012(6) -0.008(5)
N71 0.07(2) 0.064(19) 0.09(2) -0.011(17) -0.017(17) -0.023(16)
N78 0.080(10) 0.076(10) 0.078(10) 0.000(5) 0.009(5) 0.000(5)
O77 0.108(11) 0.111(11) 0.111(11) -0.003(5) 0.018(5) 0.003(5)
N80 0.106(13) 0.104(13) 0.107(13) -0.001(5) 0.015(5) -0.001(5)

_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 N20 1.912(10) . y
Cu1 N41 1.945(10) . y
Cu1 O1 1.986(8) . y
Cu1 O17 1.968(9) . y
Cu1 O21 2.403(13) . y
Cu1 O11 2.450(12) . y
Cu1 Cu3 3.335(2) . y
Cu1 Cu2 3.353(2) . y
Cu1 Cu5 5.361(2) . y
Cu2 N60 1.910(10) . y
Cu2 N21 1.935(10) . y
Cu2 O57 1.968(9) . y
Cu2 O1 1.994(9) . y
Cu2 O2 2.385(11) . y
Cu2 O12 2.852(19) . y
Cu2 Cu3 3.362(2) . y
Cu2 Cu6 5.367(2) . y
Cu3 N40 1.895(10) . y
Cu3 N61 1.955(11) . y
Cu3 O37 1.972(9) . y
Cu3 O1 2.012(8) . y
Cu3 O3 2.387(17) . y
Cu3 O13 2.546(15) . y
Cu3 Cu4 5.352(3) . y
Cu4 N38 2.009(11) . y
Cu4 N31 1.974(12) . y
Cu4 O5 1.988(12) . y
Cu4 O4 1.989(12) . y
Cu4 O31 2.265(18) . y
Cu4 O41 2.469(13) . y
Cu5 N11 1.965(12) . y
Cu5 O6 1.983(11) . y
Cu5 N18 2.003(10) . y
Cu5 O7 2.003(11) . y
Cu5 O61 2.422(15) . y
Cu5 O51 2.456(17) . y
Cu6 N51 1.960(12) . y
Cu6 O9 1.995(11) . y
Cu6 N58 2.007(12) . y
Cu6 O10 1.994(15) . y
Cu6 O8 2.258(19) . y
Cu6 O71 2.423(14) . y
Cu7 O77 1.76(3) . y
Cu7 N80 1.85(3) . y
Cu7 O101 1.94(5) . y
Cu7 O102 2.11(6) . y
Cu7 O52 2.67(2) . y
Cu7 Cu8 5.272(9) . y
Cu8 O103 1.88(3) . y
Cu8 N71 1.964(16) . y
Cu8 N78 1.95(3) . y
Cu8 O104 2.00(3) . y
Cu8 O14 2.498(18) . y
Cl1 O14 1.322(15) . ?
Cl1 O11 1.391(10) . ?
Cl1 O13 1.406(13) . ?
Cl1 O12 1.466(14) . ?
Cl2 O21 1.391(13) . ?
Cl2 O21 1.391(13) 2 ?
Cl2 O22 1.54(2) . ?
Cl2 O22 1.54(2) 2 ?
Cl3 O31 1.309(19) . ?
Cl3 O32 1.33(2) . ?
Cl3 O34 1.35(2) . ?
Cl3 O33 1.36(2) . ?
Cl4 O42 1.432(15) . ?
Cl4 O44 1.411(15) . ?
Cl4 O43 1.426(15) . ?
Cl4 O41 1.474(13) . ?
Cl5 O52 1.37(2) . ?
Cl5 O53 1.49(2) . ?
Cl5 O54 1.46(2) . ?
Cl5 O51 1.544(17) . ?
Cl6 O62 1.366(18) . ?
Cl6 O61 1.398(16) . ?
Cl6 O63 1.383(18) . ?
Cl6 O64 1.457(19) . ?
Cl7 O73 1.353(15) . ?
Cl7 O71 1.404(13) . ?
Cl7 O74 1.410(14) . ?
Cl7 O72 1.455(16) . ?
Cl8 O81 1.23(2) . ?
Cl8 O84 1.23(2) . ?
Cl8 O83 1.243(19) . ?
Cl8 O82 1.30(2) . ?
Cl9 O92 1.41(3) . ?
Cl9 O92 1.41(3) 2 ?
Cl9 O91 1.44(3) . ?
Cl9 O91 1.44(3) 2 ?
O1 H1 1.0000 . ?
O17 C17 1.263(16) . ?
O37 C37 1.252(16) . ?
O57 C57 1.255(16) . ?
N11 C16 1.341(17) . ?
N11 C12 1.331(19) . ?
N18 C19 1.355(17) . ?
N18 C17 1.348(17) . ?
N20 C19 1.315(16) . ?
N20 N21 1.384(14) . ?
N21 C22 1.319(16) . ?
N22 C22 1.326(18) . ?
N22 H22A 0.8799 . ?
N22 H22B 0.8800 . ?
N23 C22 1.365(17) . ?
N23 C19 1.394(17) . ?
N31 C36 1.317(18) . ?
N31 C32 1.353(19) . ?
N38 C37 1.337(17) . ?
N38 C39 1.379(17) . ?
N40 C39 1.319(17) . ?
N40 N41 1.401(14) . ?
N41 C42 1.337(18) . ?
N42 C42 1.345(19) . ?
N42 H42A 0.8800 . ?
N42 H42B 0.8800 . ?
N43 C42 1.349(18) . ?
N43 C39 1.376(17) . ?
N51 C52 1.34(2) . ?
N51 C56 1.365(18) . ?
N58 C57 1.334(17) . ?
N58 C59 1.394(18) . ?
N60 C59 1.296(17) . ?
N60 N61 1.393(15) . ?
N61 C62 1.314(19) . ?
N62 C62 1.37(2) . ?
N62 H62A 0.8800 . ?
N62 H62B 0.8800 . ?
N63 C62 1.35(2) . ?
N63 C59 1.357(18) . ?
C12 C13 1.37(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.38(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.473(19) . ?
C32 C33 1.35(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.35(2) . ?
C33 H33 0.9499 . ?
C34 C35 1.40(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.503(19) . ?
C52 C53 1.39(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.37(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.37(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.372(19) . ?
C55 H55 0.9500 . ?
C56 C57 1.497(19) . ?
N71 C72 1.3900 . ?
N71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.47(6) . ?
C77 N78 1.49(6) . ?
C77 O77 1.25(2) . ?
N78 C79 1.27(4) . ?
C79 N80 1.422(19) . ?
C79 N83 1.422(19) . ?
N80 N81 1.422(19) . ?
N81 C82 1.422(19) . ?
C82 N82 1.21(4) . ?
C82 N83 1.422(19) . ?
N83 H83 0.8225 . ?
N82 H82A 0.8800 . ?
N82 H82B 0.8800 . ?
O111 O112 1.65(3) . ?

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
N20 Cu1 N41 178.8(4) . . y
N20 Cu1 O1 88.9(4) . . y
N41 Cu1 O1 90.0(4) . . y
N20 Cu1 O17 87.2(4) . . y
N41 Cu1 O17 93.9(4) . . y
O1 Cu1 O17 175.6(4) . . y
N20 Cu1 O21 91.0(5) . . y
N41 Cu1 O21 89.7(5) . . y
O1 Cu1 O21 97.5(4) . . y
O17 Cu1 O21 80.5(5) . . y
N20 Cu1 O11 89.4(5) . . y
N41 Cu1 O11 90.2(5) . . y
O1 Cu1 O11 92.7(4) . . y
O17 Cu1 O11 89.4(4) . . y
O21 Cu1 O11 169.9(4) . . y
N20 Cu1 Cu3 118.3(3) . . ?
N41 Cu1 Cu3 60.5(3) . . ?
O1 Cu1 Cu3 33.7(2) . . ?
O17 Cu1 Cu3 150.7(3) . . ?
O21 Cu1 Cu3 111.0(4) . . ?
O11 Cu1 Cu3 77.5(3) . . ?
N20 Cu1 Cu2 58.2(3) . . ?
N41 Cu1 Cu2 120.6(3) . . ?
O1 Cu1 Cu2 32.7(3) . . ?
O17 Cu1 Cu2 144.2(3) . . ?
O21 Cu1 Cu2 106.7(3) . . ?
O11 Cu1 Cu2 82.0(3) . . ?
Cu3 Cu1 Cu2 60.35(5) . . ?
N20 Cu1 Cu5 47.3(3) . . ?
N41 Cu1 Cu5 133.8(3) . . ?
O1 Cu1 Cu5 135.3(2) . . ?
O17 Cu1 Cu5 40.5(3) . . ?
O21 Cu1 Cu5 77.8(4) . . ?
O11 Cu1 Cu5 95.1(3) . . ?
Cu3 Cu1 Cu5 164.59(6) . . ?
Cu2 Cu1 Cu5 105.54(5) . . ?
N60 Cu2 N21 172.8(5) . . y
N60 Cu2 O57 86.5(4) . . y
N21 Cu2 O57 93.6(4) . . y
N60 Cu2 O1 90.0(4) . . y
N21 Cu2 O1 89.3(4) . . y
O57 Cu2 O1 174.1(4) . . y
N60 Cu2 O2 95.8(5) . . y
N21 Cu2 O2 91.4(5) . . y
O57 Cu2 O2 93.0(4) . . y
O1 Cu2 O2 92.0(4) . . y
N60 Cu2 O12 88.1(5) . . y
N21 Cu2 O12 84.7(5) . . y
O57 Cu2 O12 86.4(4) . . y
O1 Cu2 O12 88.8(4) . . y
O2 Cu2 O12 176.0(5) . . y
N60 Cu2 Cu1 117.4(3) . . ?
N21 Cu2 Cu1 59.8(3) . . ?
O57 Cu2 Cu1 147.6(3) . . ?
O1 Cu2 Cu1 32.5(2) . . ?
O2 Cu2 Cu1 105.0(3) . . ?
O12 Cu2 Cu1 73.8(3) . . ?
N60 Cu2 Cu3 58.3(3) . . ?
N21 Cu2 Cu3 119.4(3) . . ?
O57 Cu2 Cu3 142.1(3) . . ?
O1 Cu2 Cu3 33.1(2) . . ?
O2 Cu2 Cu3 103.5(3) . . ?
O12 Cu2 Cu3 79.2(3) . . ?
Cu1 Cu2 Cu3 59.56(5) . . ?
N60 Cu2 Cu6 47.3(3) . . ?
N21 Cu2 Cu6 133.8(3) . . ?
O57 Cu2 Cu6 40.5(2) . . ?
O1 Cu2 Cu6 136.9(2) . . ?
O2 Cu2 Cu6 87.4(3) . . ?
O12 Cu2 Cu6 94.7(3) . . ?
Cu1 Cu2 Cu6 162.23(6) . . ?
Cu3 Cu2 Cu6 105.62(5) . . ?
N40 Cu3 N61 176.2(5) . . y
N40 Cu3 O37 86.4(4) . . y
N61 Cu3 O37 94.3(4) . . y
N40 Cu3 O1 89.2(4) . . y
N61 Cu3 O1 90.0(4) . . y
O37 Cu3 O1 175.1(4) . . y
N40 Cu3 O3 91.1(6) . . y
N61 Cu3 O3 92.6(6) . . y
O37 Cu3 O3 93.5(6) . . y
O1 Cu3 O3 88.8(6) . . y
N40 Cu3 O13 90.2(5) . . y
N61 Cu3 O13 86.1(5) . . y
O37 Cu3 O13 89.8(5) . . y
O1 Cu3 O13 88.1(4) . . y
O3 Cu3 O13 176.6(6) . . y
N40 Cu3 Cu1 58.3(3) . . ?
N61 Cu3 Cu1 120.0(3) . . ?
O37 Cu3 Cu1 141.9(3) . . ?
O1 Cu3 Cu1 33.2(2) . . ?
O3 Cu3 Cu1 100.6(5) . . ?
O13 Cu3 Cu1 77.4(3) . . ?
N40 Cu3 Cu2 118.4(3) . . ?
N61 Cu3 Cu2 59.9(3) . . ?
O37 Cu3 Cu2 150.1(3) . . ?
O1 Cu3 Cu2 32.8(2) . . ?
O3 Cu3 Cu2 102.0(5) . . ?
O13 Cu3 Cu2 74.6(4) . . ?
Cu1 Cu3 Cu2 60.09(5) . . ?
N40 Cu3 Cu4 47.6(3) . . ?
N61 Cu3 Cu4 133.8(3) . . ?
O37 Cu3 Cu4 40.3(3) . . ?
O1 Cu3 Cu4 135.8(2) . . ?
O3 Cu3 Cu4 84.2(5) . . ?
O13 Cu3 Cu4 99.0(4) . . ?
Cu1 Cu3 Cu4 105.84(5) . . ?
Cu2 Cu3 Cu4 165.28(6) . . ?
N38 Cu4 N31 82.2(5) . . y
N38 Cu4 O5 169.6(6) . . y
N31 Cu4 O5 92.7(5) . . y
N38 Cu4 O4 96.3(4) . . y
N31 Cu4 O4 175.2(6) . . y
O5 Cu4 O4 89.5(5) . . y
N38 Cu4 O31 100.3(7) . . y
N31 Cu4 O31 90.4(7) . . y
O5 Cu4 O31 88.7(7) . . y
O4 Cu4 O31 85.4(7) . . y
N38 Cu4 O41 86.4(5) . . y
N31 Cu4 O41 96.6(5) . . y
O5 Cu4 O41 85.2(5) . . y
O4 Cu4 O41 87.8(5) . . y
O31 Cu4 O41 170.9(6) . . y
N38 Cu4 Cu3 4.6(3) . . ?
N31 Cu4 Cu3 78.1(3) . . ?
O5 Cu4 Cu3 168.5(4) . . ?
O4 Cu4 Cu3 100.2(3) . . ?
O31 Cu4 Cu3 98.1(6) . . ?
O41 Cu4 Cu3 89.0(3) . . ?
N11 Cu5 O6 92.2(5) . . y
N11 Cu5 N18 82.2(4) . . y
O6 Cu5 N18 170.1(6) . . y
N11 Cu5 O7 175.2(6) . . y
O6 Cu5 O7 89.3(5) . . y
N18 Cu5 O7 97.0(4) . . y
N11 Cu5 O61 92.7(5) . . y
O6 Cu5 O61 92.3(6) . . y
N18 Cu5 O61 96.0(5) . . y
O7 Cu5 O61 82.7(6) . . y
N11 Cu5 O51 97.9(5) . . y
O6 Cu5 O51 85.9(6) . . y
N18 Cu5 O51 86.9(5) . . y
O7 Cu5 O51 86.8(6) . . y
O61 Cu5 O51 169.3(5) . . y
N11 Cu5 Cu1 77.9(3) . . ?
O6 Cu5 Cu1 167.6(4) . . ?
N18 Cu5 Cu1 4.3(3) . . ?
O7 Cu5 Cu1 101.2(3) . . ?
O61 Cu5 Cu1 95.5(4) . . ?
O51 Cu5 Cu1 88.2(4) . . ?
N51 Cu6 O9 178.9(5) . . y
N51 Cu6 N58 81.8(5) . . y
O9 Cu6 N58 97.1(5) . . y
N51 Cu6 O10 90.8(6) . . y
O9 Cu6 O10 90.2(5) . . y
N58 Cu6 O10 168.9(6) . . y
N51 Cu6 O8 92.8(6) . . y
O9 Cu6 O8 87.7(6) . . y
N58 Cu6 O8 94.8(7) . . y
O10 Cu6 O8 93.8(8) . . y
N51 Cu6 O71 97.6(5) . . y
O9 Cu6 O71 82.0(5) . . y
N58 Cu6 O71 86.8(5) . . y
O10 Cu6 O71 86.0(6) . . y
O8 Cu6 O71 169.7(5) . . y
N51 Cu6 Cu2 78.1(4) . . ?
O9 Cu6 Cu2 100.9(3) . . ?
N58 Cu6 Cu2 4.4(3) . . ?
O10 Cu6 Cu2 167.4(4) . . ?
O8 Cu6 Cu2 92.6(6) . . ?
O71 Cu6 Cu2 89.6(3) . . ?
O77 Cu7 N80 92.1(15) . . y
O77 Cu7 O101 89.4(18) . . y
N80 Cu7 O101 170.0(18) . . y
O77 Cu7 O102 178(2) . . y
N80 Cu7 O102 90(2) . . y
O101 Cu7 O102 89(2) . . y
O77 Cu7 O52 97.1(13) . . y
N80 Cu7 O52 88.5(11) . . y
O101 Cu7 O52 81.5(15) . . y
O102 Cu7 O52 83.9(18) . . y
O77 Cu7 Cu8 42.4(11) . . ?
N80 Cu7 Cu8 49.9(10) . . ?
O101 Cu7 Cu8 131.8(15) . . ?
O102 Cu7 Cu8 139.6(17) . . ?
O52 Cu7 Cu8 98.5(7) . . ?
O103 Cu8 N71 177.9(11) . . y
O103 Cu8 N78 97.2(13) . . y
N71 Cu8 N78 84.0(11) . . y
O103 Cu8 O104 83.5(11) . . y
N71 Cu8 O104 95.2(10) . . y
N78 Cu8 O104 174.8(12) . . y
O103 Cu8 O14 113.1(10) . . y
N71 Cu8 O14 65.3(8) . . y
N78 Cu8 O14 80.8(11) . . y
O104 Cu8 O14 94.1(9) . . y
O103 Cu8 Cu7 104.0(9) . . ?
N71 Cu8 Cu7 77.2(6) . . ?
N78 Cu8 Cu7 7.1(10) . . ?
O104 Cu8 Cu7 171.9(8) . . ?
O14 Cu8 Cu7 80.1(5) . . ?
O14 Cl1 O11 117.2(10) . . ?
O14 Cl1 O13 115.6(10) . . ?
O11 Cl1 O13 109.2(8) . . ?
O14 Cl1 O12 108.6(10) . . ?
O11 Cl1 O12 104.3(8) . . ?
O13 Cl1 O12 100.0(8) . . ?
Cl1 O11 Cu1 131.3(7) . . ?
Cl1 O12 Cu2 118.4(10) . . ?
Cl1 O13 Cu3 131.3(9) . . ?
Cl1 O14 Cu8 151.7(16) . . ?
O21 Cl2 O21 114.3(14) . 2 ?
O21 Cl2 O22 107.0(9) . . ?
O21 Cl2 O22 109.8(10) 2 . ?
O21 Cl2 O22 109.8(10) . 2 ?
O21 Cl2 O22 107.0(9) 2 2 ?
O22 Cl2 O22 108.9(16) . 2 ?
Cl2 O21 Cu1 127.7(9) . . ?
O31 Cl3 O32 112.5(12) . . ?
O31 Cl3 O34 111.1(12) . . ?
O32 Cl3 O34 109.2(12) . . ?
O31 Cl3 O33 109.0(12) . . ?
O32 Cl3 O33 108.3(12) . . ?
O34 Cl3 O33 106.5(12) . . ?
Cl3 O31 Cu4 135.5(14) . . ?
O42 Cl4 O44 108.5(9) . . ?
O42 Cl4 O43 111.0(9) . . ?
O44 Cl4 O43 109.6(9) . . ?
O42 Cl4 O41 106.2(9) . . ?
O44 Cl4 O41 112.0(9) . . ?
O43 Cl4 O41 109.4(8) . . ?
Cl4 O41 Cu4 125.3(6) . . ?
O52 Cl5 O53 111.5(16) . . ?
O52 Cl5 O54 113.4(17) . . ?
O53 Cl5 O54 108.2(12) . . ?
O52 Cl5 O51 108.3(12) . . ?
O53 Cl5 O51 102.2(12) . . ?
O54 Cl5 O51 112.6(11) . . ?
Cl5 O51 Cu5 125.9(8) . . ?
Cl5 O52 Cu7 145.2(14) . . ?
O62 Cl6 O61 114.1(10) . . ?
O62 Cl6 O63 111.6(11) . . ?
O61 Cl6 O63 113.6(10) . . ?
O62 Cl6 O64 107.4(10) . . ?
O61 Cl6 O64 104.3(10) . . ?
O63 Cl6 O64 104.9(10) . . ?
Cl6 O61 Cu5 131.1(9) . . ?
O73 Cl7 O71 115.4(10) . . ?
O73 Cl7 O74 112.3(10) . . ?
O71 Cl7 O74 109.5(8) . . ?
O73 Cl7 O72 107.2(10) . . ?
O71 Cl7 O72 104.7(10) . . ?
O74 Cl7 O72 107.0(10) . . ?
Cl7 O71 Cu6 122.7(7) . . ?
O81 Cl8 O84 114.0(13) . . ?
O81 Cl8 O83 113.3(12) . . ?
O84 Cl8 O83 111.7(13) . . ?
O81 Cl8 O82 105.7(13) . . ?
O84 Cl8 O82 105.9(13) . . ?
O83 Cl8 O82 105.4(12) . . ?
O92 Cl9 O92 120(2) . 2 ?
O92 Cl9 O91 122.2(15) . . ?
O92 Cl9 O91 98.4(14) 2 . ?
O92 Cl9 O91 98.4(14) . 2 ?
O92 Cl9 O91 122.2(15) 2 2 ?
O91 Cl9 O91 95(2) . 2 ?
Cu1 O1 Cu2 114.8(4) . . ?
Cu1 O1 Cu3 113.1(4) . . ?
Cu2 O1 Cu3 114.1(4) . . ?
Cu1 O1 H1 104.4 . . ?
Cu2 O1 H1 104.4 . . ?
Cu3 O1 H1 104.5 . . ?
C17 O17 Cu1 128.6(9) . . ?
C37 O37 Cu3 128.9(9) . . ?
C57 O57 Cu2 128.7(9) . . ?
C16 N11 C12 118.1(13) . . ?
C16 N11 Cu5 114.3(9) . . ?
C12 N11 Cu5 127.4(10) . . ?
C19 N18 C17 117.8(11) . . ?
C19 N18 Cu5 128.6(9) . . ?
C17 N18 Cu5 113.5(9) . . ?
C19 N20 N21 109.5(10) . . ?
C19 N20 Cu1 126.5(9) . . ?
N21 N20 Cu1 123.2(8) . . ?
C22 N21 N20 107.1(10) . . ?
C22 N21 Cu2 135.1(9) . . ?
N20 N21 Cu2 117.7(8) . . ?
C22 N22 H22A 120.2 . . ?
C22 N22 H22B 119.8 . . ?
H22A N22 H22B 120.0 . . ?
C22 N23 C19 106.6(11) . . ?
C36 N31 C32 118.4(13) . . ?
C36 N31 Cu4 114.7(9) . . ?
C32 N31 Cu4 126.8(11) . . ?
C37 N38 C39 118.6(11) . . ?
C37 N38 Cu4 113.3(9) . . ?
C39 N38 Cu4 127.8(9) . . ?
C39 N40 N41 106.9(10) . . ?
C39 N40 Cu3 128.2(9) . . ?
N41 N40 Cu3 123.8(8) . . ?
C42 N41 N40 106.9(10) . . ?
C42 N41 Cu1 137.3(9) . . ?
N40 N41 Cu1 115.3(8) . . ?
C42 N42 H42A 119.8 . . ?
C42 N42 H42B 120.2 . . ?
H42A N42 H42B 120.0 . . ?
C42 N43 C39 105.7(12) . . ?
C52 N51 C56 117.7(13) . . ?
C52 N51 Cu6 126.7(11) . . ?
C56 N51 Cu6 115.3(10) . . ?
C57 N58 C59 116.9(12) . . ?
C57 N58 Cu6 114.7(9) . . ?
C59 N58 Cu6 128.2(9) . . ?
C59 N60 N61 108.1(10) . . ?
C59 N60 Cu2 127.8(10) . . ?
N61 N60 Cu2 123.5(8) . . ?
C62 N61 N60 106.1(11) . . ?
C62 N61 Cu3 136.3(10) . . ?
N60 N61 Cu3 116.7(7) . . ?
C62 N62 H62A 118.9 . . ?
C62 N62 H62B 121.1 . . ?
H62A N62 H62B 120.0 . . ?
C62 N63 C59 105.9(13) . . ?
C13 C12 N11 122.2(15) . . ?
C13 C12 H12 118.7 . . ?
N11 C12 H12 119.1 . . ?
C12 C13 C14 120.1(15) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 117.1(15) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.7 . . ?
C14 C15 C16 121.2(14) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.1 . . ?
N11 C16 C15 121.2(13) . . ?
N11 C16 C17 115.5(12) . . ?
C15 C16 C17 123.3(13) . . ?
O17 C17 N18 128.2(13) . . ?
O17 C17 C16 117.1(12) . . ?
N18 C17 C16 114.4(12) . . ?
N20 C19 N18 130.0(12) . . ?
N20 C19 N23 107.2(11) . . ?
N18 C19 N23 122.8(12) . . ?
N21 C22 N22 127.1(13) . . ?
N21 C22 N23 109.5(12) . . ?
N22 C22 N23 123.4(13) . . ?
C33 C32 N31 120.7(16) . . ?
C33 C32 H32 119.7 . . ?
N31 C32 H32 119.4 . . ?
C32 C33 C34 122.0(17) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 118.5 . . ?
C33 C34 C35 116.9(16) . . ?
C33 C34 H34 121.7 . . ?
C35 C34 H34 121.4 . . ?
C36 C35 C34 118.6(15) . . ?
C36 C35 H35 121.4 . . ?
C34 C35 H35 119.9 . . ?
N31 C36 C35 123.1(13) . . ?
N31 C36 C37 115.2(12) . . ?
C35 C36 C37 121.5(13) . . ?
O37 C37 N38 128.2(12) . . ?
O37 C37 C36 117.4(12) . . ?
N38 C37 C36 114.4(12) . . ?
N40 C39 N43 110.3(11) . . ?
N40 C39 N38 126.8(12) . . ?
N43 C39 N38 122.9(12) . . ?
N42 C42 N43 125.0(14) . . ?
N42 C42 N41 124.7(14) . . ?
N43 C42 N41 110.2(12) . . ?
N51 C52 C53 121.9(16) . . ?
N51 C52 H52 120.1 . . ?
C53 C52 H52 118.0 . . ?
C54 C53 C52 119.2(17) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.8 . . ?
C53 C54 C55 119.9(15) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 118.4(14) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 121.0 . . ?
N51 C56 C55 122.9(13) . . ?
N51 C56 C57 113.9(12) . . ?
C55 C56 C57 123.2(13) . . ?
O57 C57 N58 129.3(13) . . ?
O57 C57 C56 116.4(12) . . ?
N58 C57 C56 114.3(12) . . ?
N60 C59 N63 109.5(12) . . ?
N60 C59 N58 128.6(13) . . ?
N63 C59 N58 121.7(12) . . ?
N61 C62 N63 110.2(14) . . ?
N61 C62 N62 125.3(15) . . ?
N63 C62 N62 124.4(15) . . ?
C72 N71 C76 120.0 . . ?
C72 N71 Cu8 126.9(12) . . ?
C76 N71 Cu8 112.7(12) . . ?
N71 C72 C73 120.0 . . ?
N71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 N71 120.0 . . ?
C75 C76 C77 121(2) . . ?
N71 C76 C77 119(2) . . ?
N78 C77 O77 129(5) . . ?
N78 C77 C76 108(3) . . ?
O77 C77 C76 123(5) . . ?
C79 N78 C77 112(3) . . ?
C79 N78 Cu8 132(3) . . ?
C77 N78 Cu8 116(3) . . ?
C77 O77 Cu7 130(4) . . ?
N78 C79 N80 131(3) . . ?
N78 C79 N83 120(3) . . ?
N80 C79 N83 108.0 . . ?
C79 N80 N81 108.0 . . ?
C79 N80 Cu7 123.5(19) . . ?
N81 N80 Cu7 128.3(19) . . ?
N80 N81 C82 108.0 . . ?
N82 C82 N83 120(3) . . ?
N82 C82 N81 132(3) . . ?
N83 C82 N81 108.0 . . ?
C82 N83 C79 108.0 . . ?
C82 N83 H83 126.0 . . ?
C79 N83 H83 126.0 . . ?
C82 N82 H82A 122.8 . . ?
C82 N82 H82B 117.2 . . ?
H82A N82 H82B 120.0 . . ?

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
O14 Cl1 O11 Cu1 178.6(13) . . . . ?
O13 Cl1 O11 Cu1 -47.6(13) . . . . ?
O12 Cl1 O11 Cu1 58.6(13) . . . . ?
O14 Cl1 O12 Cu2 172.4(11) . . . . ?
O11 Cl1 O12 Cu2 -62.0(10) . . . . ?
O13 Cl1 O12 Cu2 51.0(11) . . . . ?
O14 Cl1 O13 Cu3 164.9(14) . . . . ?
O11 Cl1 O13 Cu3 30.2(14) . . . . ?
O12 Cl1 O13 Cu3 -78.8(13) . . . . ?
O11 Cl1 O14 Cu8 69(3) . . . . ?
O13 Cl1 O14 Cu8 -62(3) . . . . ?
O12 Cl1 O14 Cu8 -173(3) . . . . ?
O21 Cl2 O21 Cu1 165.7(14) 2 . . . ?
O22 Cl2 O21 Cu1 43.9(14) . . . . ?
O22 Cl2 O21 Cu1 -74.1(13) 2 . . . ?
O32 Cl3 O31 Cu4 -176(2) . . . . ?
O34 Cl3 O31 Cu4 61(3) . . . . ?
O33 Cl3 O31 Cu4 -56(3) . . . . ?
O42 Cl4 O41 Cu4 -67.3(11) . . . . ?
O44 Cl4 O41 Cu4 51.0(12) . . . . ?
O43 Cl4 O41 Cu4 172.8(9) . . . . ?
O52 Cl5 O51 Cu5 165.9(16) . . . . ?
O53 Cl5 O51 Cu5 -76.3(14) . . . . ?
O54 Cl5 O51 Cu5 39.6(15) . . . . ?
O53 Cl5 O52 Cu7 67(4) . . . . ?
O54 Cl5 O52 Cu7 -56(4) . . . . ?
O51 Cl5 O52 Cu7 178(3) . . . . ?
O62 Cl6 O61 Cu5 -140.2(15) . . . . ?
O63 Cl6 O61 Cu5 -10.7(18) . . . . ?
O64 Cl6 O61 Cu5 102.9(15) . . . . ?
O73 Cl7 O71 Cu6 49.5(15) . . . . ?
O74 Cl7 O71 Cu6 177.4(10) . . . . ?
O72 Cl7 O71 Cu6 -68.2(13) . . . . ?
C19 N20 N21 C22 -0.6(16) . . . . ?
Cu1 N20 N21 C22 169.9(10) . . . . ?
C19 N20 N21 Cu2 175.7(9) . . . . ?
Cu1 N20 N21 Cu2 -13.8(14) . . . . ?
O37 Cu3 N40 C39 -17.9(12) . . . . ?
O1 Cu3 N40 C39 164.3(13) . . . . ?
O3 Cu3 N40 C39 75.5(13) . . . . ?
O13 Cu3 N40 C39 -107.6(13) . . . . ?
Cu1 Cu3 N40 C39 177.4(14) . . . . ?
Cu2 Cu3 N40 C39 179.8(11) . . . . ?
Cu4 Cu3 N40 C39 -5.6(10) . . . . ?
O37 Cu3 N40 N41 175.9(11) . . . . ?
O1 Cu3 N40 N41 -1.9(11) . . . . ?
O3 Cu3 N40 N41 -90.7(11) . . . . ?
O13 Cu3 N40 N41 86.1(11) . . . . ?
Cu1 Cu3 N40 N41 11.1(9) . . . . ?
Cu2 Cu3 N40 N41 13.5(12) . . . . ?
Cu4 Cu3 N40 N41 -171.8(13) . . . . ?
C39 N40 N41 C42 -0.4(15) . . . . ?
Cu3 N40 N41 C42 168.3(10) . . . . ?
C39 N40 N41 Cu1 173.1(9) . . . . ?
Cu3 N40 N41 Cu1 -18.2(14) . . . . ?
C59 N60 N61 C62 1.3(17) . . . . ?
Cu2 N60 N61 C62 173.5(11) . . . . ?
C59 N60 N61 Cu3 171.9(10) . . . . ?
Cu2 N60 N61 Cu3 -15.9(16) . . . . ?
C16 N11 C12 C13 -1(2) . . . . ?
Cu5 N11 C12 C13 175.0(12) . . . . ?
N11 C12 C13 C14 1(3) . . . . ?
C12 C13 C14 C15 1(2) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C12 N11 C16 C15 -2(2) . . . . ?
Cu5 N11 C16 C15 -177.9(11) . . . . ?
C12 N11 C16 C17 179.8(14) . . . . ?
Cu5 N11 C16 C17 3.7(16) . . . . ?
C14 C15 C16 N11 4(2) . . . . ?
C14 C15 C16 C17 -178.0(14) . . . . ?
Cu1 O17 C17 N18 -11(2) . . . . ?
Cu1 O17 C17 C16 175.7(10) . . . . ?
C19 N18 C17 O17 2(2) . . . . ?
Cu5 N18 C17 O17 -175.1(12) . . . . ?
C19 N18 C17 C16 175.6(13) . . . . ?
Cu5 N18 C17 C16 -1.5(16) . . . . ?
N11 C16 C17 O17 172.9(13) . . . . ?
C15 C16 C17 O17 -5(2) . . . . ?
N11 C16 C17 N18 -1.4(19) . . . . ?
C15 C16 C17 N18 -179.8(14) . . . . ?
N21 N20 C19 N18 -180.0(14) . . . . ?
Cu1 N20 C19 N18 10(2) . . . . ?
N21 N20 C19 N23 0.4(16) . . . . ?
Cu1 N20 C19 N23 -169.7(9) . . . . ?
C17 N18 C19 N20 -1(2) . . . . ?
Cu5 N18 C19 N20 175.1(12) . . . . ?
C17 N18 C19 N23 178.0(13) . . . . ?
Cu5 N18 C19 N23 -5(2) . . . . ?
C22 N23 C19 N20 0.0(16) . . . . ?
C22 N23 C19 N18 -179.7(13) . . . . ?
N20 N21 C22 N22 -177.2(14) . . . . ?
Cu2 N21 C22 N22 7(2) . . . . ?
N20 N21 C22 N23 0.6(16) . . . . ?
Cu2 N21 C22 N23 -174.8(10) . . . . ?
C19 N23 C22 N21 -0.4(16) . . . . ?
C19 N23 C22 N22 177.6(14) . . . . ?
C36 N31 C32 C33 1(2) . . . . ?
Cu4 N31 C32 C33 177.4(13) . . . . ?
N31 C32 C33 C34 -2(3) . . . . ?
C32 C33 C34 C35 4(3) . . . . ?
C33 C34 C35 C36 -5(2) . . . . ?
C32 N31 C36 C35 -2(2) . . . . ?
Cu4 N31 C36 C35 -179.0(12) . . . . ?
C32 N31 C36 C37 -177.5(14) . . . . ?
Cu4 N31 C36 C37 5.4(17) . . . . ?
C34 C35 C36 N31 4(2) . . . . ?
C34 C35 C36 C37 179.3(14) . . . . ?
Cu3 O37 C37 N38 -5(2) . . . . ?
Cu3 O37 C37 C36 173.8(9) . . . . ?
C39 N38 C37 O37 -7(2) . . . . ?
Cu4 N38 C37 O37 179.1(12) . . . . ?
C39 N38 C37 C36 174.3(12) . . . . ?
Cu4 N38 C37 C36 0.3(16) . . . . ?
N31 C36 C37 O37 177.2(13) . . . . ?
C35 C36 C37 O37 2(2) . . . . ?
N31 C36 C37 N38 -3.8(19) . . . . ?
C35 C36 C37 N38 -179.5(14) . . . . ?
N41 N40 C39 N43 -0.4(16) . . . . ?
Cu3 N40 C39 N43 -168.5(9) . . . . ?
N41 N40 C39 N38 -178.3(13) . . . . ?
Cu3 N40 C39 N38 14(2) . . . . ?
C42 N43 C39 N40 1.1(16) . . . . ?
C42 N43 C39 N38 179.1(13) . . . . ?
C37 N38 C39 N40 3(2) . . . . ?
Cu4 N38 C39 N40 175.7(11) . . . . ?
C37 N38 C39 N43 -175.1(13) . . . . ?
Cu4 N38 C39 N43 -2(2) . . . . ?
C39 N43 C42 N42 175.6(14) . . . . ?
C39 N43 C42 N41 -1.4(17) . . . . ?
N40 N41 C42 N42 -175.8(14) . . . . ?
Cu1 N41 C42 N42 13(3) . . . . ?
N40 N41 C42 N43 1.2(16) . . . . ?
Cu1 N41 C42 N43 -170.2(11) . . . . ?
C56 N51 C52 C53 -3(2) . . . . ?
Cu6 N51 C52 C53 -176.6(12) . . . . ?
N51 C52 C53 C54 2(3) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 0(2) . . . . ?
C52 N51 C56 C55 3(2) . . . . ?
Cu6 N51 C56 C55 177.3(11) . . . . ?
C52 N51 C56 C57 -174.9(14) . . . . ?
Cu6 N51 C56 C57 -0.6(16) . . . . ?
C54 C55 C56 N51 -1(2) . . . . ?
C54 C55 C56 C57 176.2(14) . . . . ?
Cu2 O57 C57 N58 -5(2) . . . . ?
Cu2 O57 C57 C56 175.2(9) . . . . ?
C59 N58 C57 O57 -7(2) . . . . ?
Cu6 N58 C57 O57 178.6(13) . . . . ?
C59 N58 C57 C56 173.1(13) . . . . ?
Cu6 N58 C57 C56 -1.7(17) . . . . ?
N51 C56 C57 O57 -178.7(13) . . . . ?
C55 C56 C57 O57 3(2) . . . . ?
N51 C56 C57 N58 1.5(19) . . . . ?
C55 C56 C57 N58 -176.3(14) . . . . ?
N61 N60 C59 N63 -3.8(17) . . . . ?
Cu2 N60 C59 N63 -175.6(10) . . . . ?
N61 N60 C59 N58 -178.7(15) . . . . ?
Cu2 N60 C59 N58 9(2) . . . . ?
C62 N63 C59 N60 4.8(18) . . . . ?
C62 N63 C59 N58 -179.8(14) . . . . ?
C57 N58 C59 N60 4(2) . . . . ?
Cu6 N58 C59 N60 178.5(12) . . . . ?
C57 N58 C59 N63 -170.0(14) . . . . ?
Cu6 N58 C59 N63 4(2) . . . . ?
N60 N61 C62 N63 1.8(18) . . . . ?
Cu3 N61 C62 N63 -166.0(12) . . . . ?
N60 N61 C62 N62 -179.8(15) . . . . ?
Cu3 N61 C62 N62 12(3) . . . . ?
C59 N63 C62 N61 -4.0(18) . . . . ?
C59 N63 C62 N62 177.6(15) . . . . ?
C76 N71 C72 C73 0.0 . . . . ?
Cu8 N71 C72 C73 172.9(17) . . . . ?
N71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 N71 0.0 . . . . ?
C74 C75 C76 C77 177(3) . . . . ?
C72 N71 C76 C75 0.0 . . . . ?
Cu8 N71 C76 C75 -173.9(15) . . . . ?
C72 N71 C76 C77 -177(3) . . . . ?
Cu8 N71 C76 C77 9(3) . . . . ?
C75 C76 C77 N78 174(3) . . . . ?
N71 C76 C77 N78 -10(5) . . . . ?
C75 C76 C77 O77 4(7) . . . . ?
N71 C76 C77 O77 -180(4) . . . . ?
O77 C77 N78 C79 -7(8) . . . . ?
C76 C77 N78 C79 -176(3) . . . . ?
O77 C77 N78 Cu8 175(5) . . . . ?
C76 C77 N78 Cu8 6(5) . . . . ?
N78 C77 O77 Cu7 19(9) . . . . ?
C76 C77 O77 Cu7 -173(3) . . . . ?
N80 Cu7 O77 C77 -12(5) . . . . ?
O101 Cu7 O77 C77 178(5) . . . . ?
O52 Cu7 O77 C77 -101(5) . . . . ?
Cu8 Cu7 O77 C77 -6(4) . . . . ?
C77 N78 C79 N80 -9(5) . . . . ?
Cu8 N78 C79 N80 169(2) . . . . ?
C77 N78 C79 N83 179(3) . . . . ?
Cu8 N78 C79 N83 -3(5) . . . . ?
N78 C79 N80 N81 -173(4) . . . . ?
N83 C79 N80 N81 0.0 . . . . ?
N78 C79 N80 Cu7 12(4) . . . . ?
N83 C79 N80 Cu7 -175(2) . . . . ?
O77 Cu7 N80 C79 -1(2) . . . . ?
O102 Cu7 N80 C79 180(2) . . . . ?
O52 Cu7 N80 C79 95.8(18) . . . . ?
Cu8 Cu7 N80 C79 -6.7(12) . . . . ?
O77 Cu7 N80 N81 -176(2) . . . . ?
O102 Cu7 N80 N81 5(3) . . . . ?
O52 Cu7 N80 N81 -78(2) . . . . ?
Cu8 Cu7 N80 N81 179(3) . . . . ?
C79 N80 N81 C82 0.0 . . . . ?
Cu7 N80 N81 C82 175(3) . . . . ?
N80 N81 C82 N82 -180(4) . . . . ?
N80 N81 C82 N83 0.0 . . . . ?
N82 C82 N83 C79 180(3) . . . . ?
N81 C82 N83 C79 0.0 . . . . ?
N78 C79 N83 C82 174(3) . . . . ?
N80 C79 N83 C82 0.0 . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O22 1.00 2.04 2.98(2) 155.2 .
N22 H22A O92 0.88 2.31 3.00(3) 135.5 2
N22 H22A O57 0.88 2.36 2.982(15) 127.4 .
N22 H22B O72 0.88 2.36 3.03(2) 133.1 5_566
N22 H22B O83 0.88 2.26 2.98(2) 139.0 2
N42 H42A O53 0.88 2.23 3.03(3) 150.5 5_556
N42 H42B O17 0.88 2.37 3.014(17) 130.3 .
N42 H42B N82 0.88 2.58 3.24(3) 131.7 5_556
N62 H62A O37 0.88 2.28 2.957(18) 133.4 .
N62 H62B O42 0.88 2.16 2.95(2) 148.4 7_556
N83 H83 O63 0.82 2.42 2.99(3) 126.7 5_556
N83 H83 O103 0.82 1.97 2.65(4) 139.7 .
N82 H82A O63 0.88 1.83 2.65(4) 155.4 5_556
N82 H82B O21 0.88 2.44 3.05(3) 127.2 5_556
C12 H12 O41 0.95 2.49 3.39(2) 158.0 5_556
C12 H12 O6 0.95 2.48 3.00(2) 114.4 .
C32 H32 O71 0.95 2.65 3.56(2) 159.9 7_556
C32 H32 O5 0.95 2.51 3.02(2) 114.2 .
C52 H52 O10 0.95 2.42 2.94(2) 114.2 .
C73 H73 O74 0.95 2.10 2.76(2) 125.0 .

_refine_diff_density_max         3.268
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.211

# SQUEEZE RESULTS (Version = 270319)
# 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 0.097 0.054 0.796 11 1 ' '
2 0.903 0.054 0.704 12 1 ' '
3 0.225 0.236 0.788 192 32 ' '
4 0.775 0.236 0.712 192 32 ' '
5 0.275 0.264 0.212 192 32 ' '
6 0.725 0.264 0.288 193 32 ' '
7 0.403 0.446 0.204 12 1 ' '
8 0.597 0.446 0.296 12 1 ' '
9 0.403 0.554 0.704 12 1 ' '
10 0.597 0.554 0.796 11 1 ' '
11 0.275 0.736 0.712 192 32 ' '
12 0.725 0.736 0.788 192 32 ' '
13 0.225 0.764 0.288 193 32 ' '
14 0.775 0.764 0.212 192 32 ' '
15 0.097 0.946 0.296 12 1 ' '
16 0.903 0.946 0.204 12 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

_shelxl_version_number           2013-3

_shelx_res_file                  
;
TITL 11acsf62 = NO-V-60b = ac54aca2n in C2/c, Mo, -173, 25/11/2011
CELL  0.71073   35.2940   20.8571   23.3700    90.000    98.149    90.000
ZERR  4          0.0030    0.0017    0.0030     0.000     0.005     0.000
LATT   7
SYMM             - X ,              Y ,    0.50000 - Z
SFAC     C   H Cl Cu   N   O
UNIT   224 452 52 56 168 380
EQIV $1 -x, y, -z+1/2
EQIV $2 -x, y, -z+3/2
EQIV $3 -x, -y+1, -z+1
EQIV $4 -x, -y, -z+1
EQIV $5 -x+1/2, -y+1/2, -z+1
BOND $H
CONF
HTAB O1 O22
HTAB N22 O92_$1
HTAB N22 O57
HTAB N22 O72_$3
HTAB N22 O83_$1
HTAB N42 O53_$4
HTAB N42 O17
HTAB N42 N82_$4
HTAB N62 O37
HTAB N62 O42_$5
HTAB N83 O63_$4
HTAB N83 O103
HTAB N82 O63_$4
HTAB N82 O21_$4
HTAB C12 O41_$4
HTAB C12 O6
HTAB C32 O71_$5
HTAB C32 O5
HTAB C52 O10
HTAB C73 O74
MERG 2
FMAP 2
PLAN -10
L.S. 25 0   46
OMIT 0   0   2
OMIT 0   2   2
OMIT 0   2   4
OMIT 0   4   0
OMIT 1   1   1
OMIT 1   3   2
OMIT 1   9   1
OMIT 2   0   0
OMIT 2   2   0
OMIT 2   2   4
OMIT 2   2   5
OMIT 2   4   0
OMIT 3   1   1
OMIT 4   2   0
OMIT 4   2   2
OMIT 4   4   0
OMIT 5   1   7
OMIT 5   5   5
OMIT 5   7   7
OMIT 6   0   2
OMIT 6   4   0
OMIT 6   4   6
OMIT 11   3   1
OMIT 13   1   1
OMIT 13   1   2
OMIT 17   5   0
OMIT -1   1   2
OMIT -1   3   1
OMIT -2   2   2
OMIT -2   2  10
OMIT -3   1   3
OMIT -3   1   5
OMIT -4   0   2
OMIT -4   2   4
OMIT -5   1   1
OMIT -5   1   4
OMIT -5   5   4
OMIT -6   0   4
OMIT -6   6   3
OMIT -7   1   4
OMIT -8   4   4
OMIT -9   1   1
OMIT -9   5   3
OMIT -10   0   6
OMIT -10   4   4
OMIT -10   4  11
OMIT -12   8   1
ISOR 0.005 0.001 O77 N78 N80 O10 O12 O13 O14
FREE N61 CU7
FREE CU7 CU7_$2
FREE CU7 O77_$2
FREE CU7 N80_$2
FREE N78 O102_$2
FREE C79 O102_$2
FREE N80 N80_$2
FREE N81 N81_$2
FREE O77 CU7_$2
FREE N80 CU7_$2
FREE O102 N78_$2
FREE O102 C79_$2
BIND CU1 CU2
BIND CU1 CU3
BIND CU2 CU3
BIND CU1 CU5
BIND CU2 CU6
BIND CU3 CU4
BIND CU7 CU8
BIND CU1 O11
BIND CU2 O12
BIND CU3 O13
BIND CU4 O41
BIND CU5 O51
BIND CU7 O52
BIND CU8 O14
MPLA 3 CU1 CU2 CU3 O1
MPLA 3 CU4 CU5 CU6
MPLA 3 CU8 CU7 CU8_$2
MPLA 6 N11 C12 C13 C14 C15 C16 C17
MPLA 3 C16 O17 N18 C17
MPLA 5 C19 N20 N21 C22 N23 N18 N22
MPLA 6 N31 C32 C33 C34 C35 C36 C37
MPLA 3 C36 O37 N38 C37
MPLA 5 C39 N40 N41 C42 N43 N38 N42
MPLA 6 N51 C52 C53 C54 C55 C56 C57
MPLA 3 C56 O57 N58 C57
MPLA 5 C59 N60 N61 C62 N63 N58 N62
MPLA 6 N71 C72 C73 C74 C75 C76 C77
MPLA 3 C76 O77 N78 C77
MPLA 5 C79 N80 N81 C82 N83 N78 N82
MPLA 3 C76_$2 O77_$2 N78_$2 C77_$2
MPLA 3 C76 O77 N78 C77
DFIX 1.25 C77 O77
ACTA
SIZE 0.32 0.26 0.12
TEMP -173
WGHT    0.053200  927.165649
FVAR       0.13875   0.61988
CU1   4    0.037646    0.175735    0.393847    11.00000    0.01950    0.02967 =
         0.06837    0.00181    0.00436   -0.00424
CU2   4    0.052559    0.333739    0.382795    11.00000    0.02171    0.02887 =
         0.07305    0.00181    0.00871   -0.00509
CU3   4    0.126017    0.230163    0.389265    11.00000    0.02035    0.03321 =
         0.07502   -0.00011    0.00765   -0.00388
CU4   4    0.217658    0.025008    0.420973    11.00000    0.03391    0.05243 =
         0.11658   -0.00953    0.01332    0.00808
CU5   4   -0.109600    0.151541    0.423211    11.00000    0.02774    0.04105 =
         0.11308    0.00839    0.02012   -0.00657
CU6   4    0.116450    0.567416    0.407704    11.00000    0.04291    0.03430 =
         0.14691    0.00764    0.02569   -0.00952
CU7   4   -0.019467    0.235156    0.718431    10.50000    0.14492    0.09393 =
         0.14577   -0.02588    0.01794    0.01251
CU8   4    0.120911    0.196968    0.673072    10.50000    0.07894    0.05512 =
         0.07570   -0.00805   -0.00418    0.00680
SADI CL1 O11  CL1 O12  CL1 O13  CL1 O14
SADI O11 O12  O11 O13  O11 O14  O12 O13  O12 O14  O13 O14
CL1   3    0.084561    0.245190    0.522223    11.00000    0.04773    0.04860 =
         0.06581    0.00126    0.00261   -0.01200
O11   6    0.060815    0.197269    0.495880    11.00000    0.09002    0.07278 =
         0.08905    0.01101   -0.01801   -0.03661
O12   6    0.064789    0.304977    0.503292    11.00000    0.17336    0.17085 =
         0.18112   -0.00546    0.02893    0.00110
O13   6    0.116996    0.250615    0.493907    11.00000    0.11751    0.13067 =
         0.12848   -0.01095    0.02200   -0.01189
O14   6    0.091388    0.244979    0.579313    10.50000    0.14204    0.14103 =
         0.13582    0.00081    0.02026   -0.00709
CL2   3    0.000000    0.176003    0.250000    10.50000    0.13134    0.08567 =
         0.13265    0.00000   -0.02851    0.00000
O21   6    0.008453    0.139806    0.300192    11.00000    0.10950    0.07600 =
         0.07893    0.02953   -0.03217   -0.00482
O22   6    0.034953    0.218863    0.245700    11.00000    0.14134
SADI CL3 O31  CL3 O32  CL3 O33  CL3 O34
SADI O31 O32  O31 O33  O31 O34  O32 O33  O32 O34  O33 O34
CL3   3    0.239313    0.060425    0.290622    10.50000    0.13754    0.14278 =
         0.09837   -0.04298    0.02129    0.02981
O31   6    0.233751    0.019024    0.330686    10.50000    0.09409    0.07404 =
         0.02832    0.00231    0.03344   -0.01686
O32   6    0.246195    0.032121    0.241922    10.50000    0.17721
O33   6    0.207596    0.097478    0.278230    10.50000    0.24948
O34   6    0.268442    0.100483    0.309404    10.50000    0.24636
CL4   3    0.212678    0.054826    0.568531    11.00000    0.05395    0.09943 =
         0.09117    0.01136    0.01009   -0.03376
O41   6    0.199841    0.012813    0.518825    11.00000    0.06861    0.08768 =
         0.08929   -0.00494    0.02197   -0.04183
O42   6    0.253002    0.044282    0.582945    11.00000    0.09632
O43   6    0.192930    0.038034    0.615554    11.00000    0.09521
O44   6    0.206504    0.120243    0.554815    11.00000    0.09657
REM SADI CL5 O51  CL5 O52  CL5 O53  CL5 O54
REM SADI O51 O52  O51 O53  O51 O54  O52 O53  O52 O54  O53 O54
CL5   3   -0.067479    0.166224    0.571572    11.00000    0.19379    0.05889 =
         0.14490   -0.00577    0.03743   -0.01262
O51   6   -0.092729    0.198100    0.520021    11.00000    0.13899    0.05810 =
         0.12425    0.00007    0.02506    0.00942
O52   6   -0.057257    0.212195    0.613049    10.50000    0.17377    0.01950 =
         0.05515   -0.02635   -0.01788   -0.00367
O53   6   -0.094051    0.118094    0.591167    11.00000    0.16001
O54   6   -0.034747    0.131975    0.554136    11.00000    0.13625
SADI CL6 O61  CL6 O62  CL6 O63  CL6 O64
SADI O61 O62  O61 O63  O61 O64  O62 O63  O62 O64  O63 O64
CL6   3   -0.124765    0.071588    0.290109    10.50000    0.08086    0.09626 =
         0.05979    0.00289    0.00256    0.00746
O61   6   -0.132418    0.124348    0.323540    10.50000    0.02227    0.03290 =
         0.03684    0.01345   -0.02045   -0.00616
O62   6   -0.120613    0.086490    0.234402    10.50000    0.11567
O63   6   -0.094974    0.033742    0.315952    10.50000    0.12304
O64   6   -0.158716    0.031453    0.288118    10.50000   -1.20000
SADI CL7 O71  CL7 O72  CL7 O73  CL7 O74
SADI O71 O72  O71 O73  O71 O74  O72 O73  O72 O74  O73 O74
CL7   3    0.122361    0.530258    0.550065    11.00000    0.06082    0.35619 =
         0.11337   -0.03414   -0.00955    0.07178
O71   6    0.144396    0.539560    0.505246    11.00000    0.04808    0.13784 =
         0.13750   -0.04115    0.02830    0.00683
O72   6    0.107464    0.593555    0.560693    11.00000    0.25893
O73   6    0.091961    0.490657    0.537547    11.00000    0.21391
O74   6    0.146386    0.511780    0.600811    11.00000    0.13422
SADI CL8 O81  CL8 O82  CL8 O83  CL8 O84
SADI O81 O82  O81 O83  O81 O84  O82 O83  O82 O84  O83 O84
CL8   3    0.134014    0.390218    0.230970    10.50000    0.11964    0.36977 =
         0.07433    0.13821    0.06754    0.16787
O81   6    0.108584    0.418617    0.251670    10.50000    0.10610
O82   6    0.161980    0.431087    0.232080    10.50000    0.31106
O83   6    0.124920    0.375995    0.179203    10.50000    0.06823
O84   6    0.147296    0.344030    0.259650    10.50000    0.21561
CL9   3    0.000000    0.522126    0.250000    10.50000    0.10549    0.04457 =
         0.14534    0.00000    0.05537    0.00000
O91   6    0.018861    0.568867    0.289808    11.00000    0.19415
O92   6    0.019480    0.488202    0.211073    11.00000    0.18387
O1    6    0.069530    0.245069    0.367166    11.00000    0.02295    0.03586 =
         0.05306    0.00417    0.00182   -0.00371
AFIX   3
H1    2    0.065208    0.241405    0.324068    11.00000   -1.20000
AFIX   0
O2    6    0.037684    0.356726    0.282132    11.00000    0.07474    0.06301 =
         0.06365    0.01317    0.00777    0.00292
O3    6    0.131054    0.214534    0.289430    11.00000    0.17755    0.14738 =
         0.09162   -0.00223    0.02553   -0.01662
O4    6    0.180374   -0.044216    0.395183    11.00000    0.04701    0.05388 =
         0.15993   -0.03002    0.00545    0.01121
O5    6    0.257149   -0.041074    0.445942    11.00000    0.05245    0.07315 =
         0.13893   -0.00446    0.01827    0.01451
O6    6   -0.159547    0.130254    0.448058    11.00000    0.04039    0.06540 =
         0.18450    0.00942    0.04093   -0.00576
O7    6   -0.130144    0.238164    0.398114    11.00000    0.03921    0.05405 =
         0.16998    0.02858    0.03566   -0.00169
O8    6    0.101076    0.590225    0.312818    11.00000    0.10362    0.22764 =
         0.17094    0.12058    0.03347   -0.00714
O9    6    0.169345    0.548370    0.391785    11.00000    0.05166    0.04531 =
         0.13714    0.00531    0.03432   -0.01572
O10   6    0.131906    0.657194    0.429033    11.00000    0.10188    0.10188 =
         0.10272   -0.00001    0.01465   -0.00022
O17   6    0.002575    0.110706    0.417499    11.00000    0.02146    0.03936 =
         0.08407    0.00721    0.01655   -0.00364
O37   6    0.180251    0.209023    0.414700    11.00000    0.02487    0.04184 =
         0.08075    0.00069    0.00882    0.00135
O57   6    0.039700    0.421109    0.405436    11.00000    0.03346    0.02276 =
         0.07491    0.00201    0.01108   -0.00886
N11   5   -0.089684    0.064743    0.440996    11.00000    0.03250    0.03678 =
         0.06888   -0.00040    0.00723   -0.01432
N18   5   -0.055266    0.167755    0.411656    11.00000    0.02415    0.03184 =
         0.08122    0.00352    0.00869   -0.01369
N20   5   -0.002426    0.236796    0.396851    11.00000    0.01852    0.03099 =
         0.06593    0.00433    0.00596   -0.00248
N21   5    0.001458    0.301368    0.385357    11.00000    0.02431    0.02593 =
         0.06753    0.00001    0.00871   -0.00488
N22   5   -0.042363    0.387615    0.369407    11.00000    0.05167
AFIX   3
H22A  2   -0.024878    0.415170    0.361762    11.00000   -1.20000
H22B  2   -0.066277    0.400027    0.368409    11.00000   -1.20000
AFIX   0
N23   5   -0.058770    0.281229    0.391547    11.00000    0.04488
N31   5    0.254197    0.096113    0.439790    11.00000    0.01592    0.05774 =
         0.09376   -0.00352    0.01417    0.00699
N38   5    0.179795    0.097427    0.410535    11.00000    0.02261    0.03875 =
         0.07740   -0.00871    0.01199    0.00479
N40   5    0.116001    0.141767    0.398443    11.00000    0.01421    0.03586 =
         0.05723    0.00145    0.00201   -0.00379
N41   5    0.079196    0.115103    0.390993    11.00000    0.02403    0.03107 =
         0.06830    0.00037    0.00738   -0.00407
N42   5    0.054567    0.009114    0.379886    11.00000    0.06336
AFIX   3
H42A  2    0.059563   -0.032073    0.377651    11.00000   -1.20000
H42B  2    0.030692    0.022544    0.375326    11.00000   -1.20000
AFIX   0
N43   5    0.121007    0.036079    0.397235    11.00000    0.04378
N51   5    0.064351    0.584346    0.423708    11.00000    0.05144
N58   5    0.096565    0.477214    0.400623    11.00000    0.03962    0.03527 =
         0.08791    0.00791    0.02581   -0.00354
N60   5    0.104413    0.362525    0.390227    11.00000    0.02884    0.03089 =
         0.07546   -0.00022    0.01027   -0.00783
N61   5    0.135208    0.322350    0.384707    11.00000    0.01574    0.03435 =
         0.10094   -0.00057    0.01218   -0.00794
N62   5    0.201725    0.339705    0.382161    11.00000    0.06923
AFIX   3
H62A  2    0.206101    0.298385    0.379207    11.00000   -1.20000
H62B  2    0.220700    0.367244    0.383195    11.00000   -1.20000
AFIX   0
N63   5    0.155364    0.421307    0.394304    11.00000    0.05192
C12   1   -0.109065    0.013788    0.455209    11.00000    0.05675
AFIX   3
H12   2   -0.135112    0.018754    0.460425    11.00000   -1.20000
AFIX   0
C13   1   -0.092754   -0.045726    0.462498    11.00000    0.05364
AFIX   3
H13   2   -0.107913   -0.081397    0.470451    11.00000   -1.20000
AFIX   0
C14   1   -0.054822   -0.054274    0.456068    11.00000    0.05087
AFIX   3
H14   2   -0.042614   -0.094795    0.462085    11.00000   -1.20000
AFIX   0
C15   1   -0.035179   -0.001766    0.443261    11.00000    0.04520
AFIX   3
H15   2   -0.008693   -0.005197    0.440262    11.00000   -1.20000
AFIX   0
C16   1   -0.052862    0.056825    0.434245    11.00000    0.04279
C17   1   -0.033041    0.114942    0.418383    11.00000    0.04213
C19   1   -0.038435    0.224021    0.400938    11.00000    0.03996
C22   1   -0.032881    0.327213    0.381974    11.00000    0.04058
C32   1    0.292487    0.091200    0.455374    11.00000    0.06051
AFIX   3
H32   2    0.303790    0.049995    0.461599    11.00000   -1.20000
AFIX   0
C33   1    0.314447    0.144121    0.464976    11.00000    0.06316
AFIX   3
H33   2    0.341215    0.139661    0.476624    11.00000   -1.20000
AFIX   0
C34   1    0.299595    0.203872    0.458011    11.00000    0.06152
AFIX   3
H34   2    0.315397    0.240928    0.462148    11.00000   -1.20000
AFIX   0
C35   1    0.259703    0.208605    0.443667    11.00000    0.04959
AFIX   3
H35   2    0.247835    0.249569    0.440098    11.00000   -1.20000
AFIX   0
C36   1    0.238933    0.153740    0.433598    11.00000    0.04316
C37   1    0.196099    0.155196    0.418728    11.00000    0.03886
C39   1    0.140393    0.093513    0.401782    11.00000    0.03987
C42   1    0.083503    0.051443    0.389836    11.00000    0.04621
C52   1    0.050739    0.640122    0.440421    11.00000    0.06319
AFIX   3
H52   2    0.066732    0.676942    0.444740    11.00000   -1.20000
AFIX   0
C53   1    0.013629    0.645930    0.453525    11.00000    0.06531
AFIX   3
H53   2    0.003938    0.686349    0.463337    11.00000   -1.20000
AFIX   0
C54   1   -0.009315    0.592779    0.450702    11.00000    0.04924
AFIX   3
H54   2   -0.034689    0.596312    0.459538    11.00000   -1.20000
AFIX   0
C55   1    0.004389    0.534668    0.434927    11.00000    0.04164
AFIX   3
H55   2   -0.011216    0.497407    0.433170    11.00000   -1.20000
AFIX   0
C56   1    0.041171    0.531821    0.422406    11.00000    0.04138
C57   1    0.060014    0.470679    0.408251    11.00000    0.04413
C59   1    0.116855    0.421059    0.393685    11.00000    0.04209
C62   1    0.165274    0.359834    0.386360    11.00000    0.05766
AFIX  66
N71   5    0.116898    0.290903    0.673425    10.50000    0.06969    0.06389 =
         0.08507   -0.01092   -0.01651   -0.02305
C72   1    0.145031    0.334672    0.663864    10.50000    0.06329
AFIX  43
H72   2    0.170133    0.320164    0.660488    10.50000   -1.20000
AFIX  65
C73   1    0.136436    0.399667    0.659244    10.50000    0.07554
AFIX  43
H73   2    0.155664    0.429581    0.652709    10.50000   -1.20000
AFIX  65
C74   1    0.099708    0.420894    0.664184    10.50000    0.08506
AFIX  43
H74   2    0.093834    0.465316    0.661026    10.50000   -1.20000
AFIX  65
C75   1    0.071575    0.377126    0.673744    10.50000    0.07554
AFIX  43
H75   2    0.046473    0.391634    0.677120    10.50000   -1.20000
AFIX  65
C76   1    0.080169    0.312131    0.678365    10.50000    0.05386
AFIX   0
rem AFIX   3
rem C77   1    0.052389    0.260148    0.686125    10.50000   -1.20000
C77   1    0.051335    0.265510    0.691572    10.50000    0.13622
N78   5    0.067622    0.200050    0.686905    10.50000    0.08004    0.07615 =
         0.07754    0.00037    0.00934    0.00017
O77   6    0.017682    0.280987    0.696481    10.50000    0.10828    0.11060 =
         0.11099   -0.00344    0.01805    0.00290
AFIX   9
C79   1    0.043801    0.156376    0.694343    10.50000    0.08898
N80   5    0.007142    0.159432    0.712765    10.50000    0.10599    0.10426 =
         0.10698   -0.00077    0.01544   -0.00069
N81   5   -0.005371    0.095628    0.720509    10.50000    0.13387
C82   1    0.023555    0.053139    0.706873    10.50000    0.08452
N83   5    0.053944    0.090684    0.690701    10.50000    0.08446
AFIX   3
H83   2    0.073892    0.076831    0.680949    10.50000   -1.20000
AFIX   0
N82   5    0.025449   -0.004992    0.706883    10.50000    0.07169
AFIX   3
H82A  2    0.045919   -0.025901    0.699725    10.50000   -1.20000
H82B  2    0.005520   -0.026230    0.715695    10.50000   -1.20000
AFIX   0
O101  6   -0.052016    0.310606    0.711176    10.50000    0.17802
O102  6   -0.064844    0.183573    0.746520    10.50000    0.22785
O103  6    0.125319    0.107063    0.670083    10.50000    0.08973
O104  6    0.173593    0.195111    0.651290    10.50000    0.07809
O105  6    0.230963    0.601089    0.451138    11.00000    0.09687
O106  6    0.218850    0.098634    0.131243    11.00000    0.13245
O107  6    0.204920    0.397422    0.123866    11.00000    0.12849
O108  6    0.170633    0.307227    0.038545    11.00000    0.15881
O109  6    0.177698    0.920634    0.285147    11.00000    0.20719
O110  6    0.180526    0.570271    0.285521    11.00000    0.25719
O111  6    0.181731    0.844098    0.452005    21.00000    0.09718
O112  6    0.211786    0.790227    0.432912   -21.00000    0.04146
HKLF 4

REM  11acsf62 = NO-V-60b = ac54aca2n in C2/c, Mo, -173, 25/11/2011
REM R1 =  0.1198 for    7373 Fo > 4sig(Fo)  and  0.1768 for all   12143 data
REM    777 parameters refined using    148 restraints

END

WGHT      0.2000      0.0000

REM Highest difference peak  3.268,  deepest hole -1.283,  1-sigma level  0.211
Q1    1  -0.0803  0.0160  0.2616  11.00000  0.05    3.27
Q2    1   0.1142  0.2030  0.5639  11.00000  0.05    2.38
Q3    1   0.0867  0.5334  0.5579  11.00000  0.05    2.08
Q4    1   0.1007  0.3127  0.2337  11.00000  0.05    2.00
Q5    1   0.0706  0.2825  0.5579  11.00000  0.05    1.93
Q6    1   0.1234  0.3576  0.2273  11.00000  0.05    1.84
Q7    1   0.2191  0.0354  0.3719  11.00000  0.05    1.79
Q8    1  -0.0150  0.2412  0.7712  11.00000  0.05    1.79
Q9    1   0.1062  0.4369  0.5326  11.00000  0.05    1.78
Q10   1   0.1264  0.6594  0.3859  11.00000  0.05    1.62
;
_shelx_res_checksum              1650
