# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1505012'
_audit_update_record             
;
2016-10-20 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 Cu N4 O9 Zn'
_chemical_formula_sum            'C16 H26 Cu N4 O9 Zn'
_chemical_formula_weight         547.35

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

_cell_length_a                   10.950(5)
_cell_length_b                   6.530(5)
_cell_length_c                   13.610(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.580(5)
_cell_angle_gamma                90
_cell_volume                     972.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1187
_cell_measurement_theta_min      1
_cell_measurement_theta_max      40

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.590
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8266
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   'synchrotron radiation'
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24608
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.718
_diffrn_reflns_theta_max         34.924
_diffrn_reflns_theta_full        29.733
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             2381
_reflns_number_gt                2277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'M2DM bruker'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond, (brandenburg, 1996)'
_computing_publication_material  'Platon, (Spek,2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0564P)²+1.7193P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2381
_refine_ls_number_parameters     142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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 0.7500 0.10393(5) 0.7500 0.01155(12) Uani 1 2 d S T P . .
Zn1 Zn 0.2500 -0.19068(6) 0.7500 0.01745(13) Uani 1 2 d S T P . .
O4 O 0.62680(17) -0.1181(3) 0.72080(13) 0.0187(4) Uani 1 1 d . . . . .
N3 N 0.5946(2) 0.2973(3) 0.72945(14) 0.0163(4) Uani 1 1 d . . . . .
O5 O 0.42828(18) -0.1881(3) 0.70183(14) 0.0241(4) Uani 1 1 d . . . . .
N1 N 0.7230(2) 0.1772(3) 0.90938(14) 0.0170(4) Uani 1 1 d . . . . .
O1 O 0.7178(2) -0.2067(3) 1.10451(15) 0.0302(5) Uani 1 1 d . . . . .
O2 O 0.68851(19) 0.1345(3) 1.11356(13) 0.0255(4) Uani 1 1 d . . . . .
C9 C 0.6182(3) 0.3206(4) 0.91251(17) 0.0220(5) Uani 1 1 d . . . . .
H9A H 0.6343 0.4188 0.9650 0.026 Uiso 1 1 calc R U . . .
H9B H 0.5456 0.2440 0.9280 0.026 Uiso 1 1 calc R U . . .
C10 C 0.4861(2) 0.1621(4) 0.72394(19) 0.0207(5) Uani 1 1 d . . . . .
H10A H 0.4339 0.2027 0.6678 0.025 Uiso 1 1 calc R U . . .
H10B H 0.4403 0.1823 0.7826 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8414(3) 0.2682(4) 0.94256(17) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.7020(2) -0.0229(4) 0.95553(17) 0.0201(5) Uani 1 1 d . . . . .
H12A H 0.7637 -0.1170 0.9336 0.024 Uiso 1 1 calc R U . . .
H12B H 0.6234 -0.0737 0.9305 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7035(2) -0.0319(4) 1.06795(17) 0.0210(5) Uani 1 1 d . . . . .
C14 C 0.6070(3) 0.4091(4) 0.63524(17) 0.0203(5) Uani 1 1 d . . . . .
C15 C 0.5156(2) -0.0643(4) 0.71464(16) 0.0172(4) Uani 1 1 d . . . . .
O6W O 0.2500 -0.5048(4) 0.7500 0.0201(5) Uani 1 2 d S T P . .
C17 C 0.5927(2) 0.4373(4) 0.81581(17) 0.0195(5) Uani 1 1 d . . . . .
H17A H 0.5134 0.5031 0.8172 0.023 Uiso 1 1 calc R U . . .
H17B H 0.6539 0.5432 0.8093 0.023 Uiso 1 1 calc R U . . .
H14B H 0.5278 0.4637 0.6160 0.050 Uiso 1 1 d . U . . .
H14A H 0.6529 0.5366 0.6469 0.050 Uiso 1 1 d . U . . .
H11A H 0.8992 0.1536 0.9609 0.050 Uiso 1 1 d . U . . .
H11B H 0.8346 0.3554 0.9991 0.050 Uiso 1 1 d . U . . .
H6A H 0.2439 -0.5924 0.7039 0.050 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 2.008(2) . ?
Cu1 O4 2.008(2) 2_656 ?
Cu1 N3 2.127(2) 2_656 ?
Cu1 N3 2.128(2) . ?
Cu1 N1 2.254(2) . ?
Cu1 N1 2.254(2) 2_656 ?
Zn1 O2 1.9807(19) 3_657 ?
Zn1 O2 1.9807(19) 4 ?
Zn1 O6W 2.051(3) . ?
Zn1 O5 2.087(2) 2_556 ?
Zn1 O5 2.087(2) . ?
O4 C15 1.267(3) . ?
N3 C10 1.479(3) . ?
N3 C14 1.487(3) . ?
N3 C17 1.490(3) . ?
O5 C15 1.258(3) . ?
N1 C12 1.473(3) . ?
N1 C11 1.478(3) . ?
N1 C9 1.484(3) . ?
O1 C13 1.252(3) . ?
O2 C13 1.266(3) . ?
O2 Zn1 1.9808(19) 3_657 ?
C9 C17 1.535(3) . ?
C10 C15 1.519(3) . ?
C11 C14 1.530(3) 2_656 ?
C12 C13 1.531(3) . ?
C14 C11 1.530(3) 2_656 ?

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
O4 Cu1 O4 87.56(11) . 2_656 ?
O4 Cu1 N3 168.80(8) . 2_656 ?
O4 Cu1 N3 82.88(9) 2_656 2_656 ?
O4 Cu1 N3 82.88(9) . . ?
O4 Cu1 N3 168.80(8) 2_656 . ?
N3 Cu1 N3 107.19(12) 2_656 . ?
O4 Cu1 N1 103.17(7) . . ?
O4 Cu1 N1 94.52(7) 2_656 . ?
N3 Cu1 N1 83.46(8) 2_656 . ?
N3 Cu1 N1 82.06(7) . . ?
O4 Cu1 N1 94.52(8) . 2_656 ?
O4 Cu1 N1 103.17(7) 2_656 2_656 ?
N3 Cu1 N1 82.06(8) 2_656 2_656 ?
N3 Cu1 N1 83.46(8) . 2_656 ?
N1 Cu1 N1 155.48(10) . 2_656 ?
O2 Zn1 O2 158.67(13) 3_657 4 ?
O2 Zn1 O6W 100.67(6) 3_657 . ?
O2 Zn1 O6W 100.67(6) 4 . ?
O2 Zn1 O5 89.28(8) 3_657 2_556 ?
O2 Zn1 O5 90.56(8) 4 2_556 ?
O6W Zn1 O5 90.46(5) . 2_556 ?
O2 Zn1 O5 90.56(8) 3_657 . ?
O2 Zn1 O5 89.28(8) 4 . ?
O6W Zn1 O5 90.46(5) . . ?
O5 Zn1 O5 179.09(10) 2_556 . ?
C15 O4 Cu1 116.64(16) . . ?
C10 N3 C14 110.7(2) . . ?
C10 N3 C17 111.50(19) . . ?
C14 N3 C17 112.60(19) . . ?
C10 N3 Cu1 106.75(15) . . ?
C14 N3 Cu1 107.51(15) . . ?
C17 N3 Cu1 107.45(15) . . ?
C15 O5 Zn1 132.62(17) . . ?
C12 N1 C11 112.2(2) . . ?
C12 N1 C9 114.3(2) . . ?
C11 N1 C9 114.0(2) . . ?
C12 N1 Cu1 104.59(14) . . ?
C11 N1 Cu1 103.20(14) . . ?
C9 N1 Cu1 107.26(14) . . ?
C13 O2 Zn1 124.94(17) . 3_657 ?
N1 C9 C17 113.56(19) . . ?
N3 C10 C15 114.3(2) . . ?
N1 C11 C14 112.1(2) . 2_656 ?
N1 C12 C13 117.7(2) . . ?
O1 C13 O2 127.2(2) . . ?
O1 C13 C12 115.3(2) . . ?
O2 C13 C12 117.5(2) . . ?
N3 C14 C11 110.66(19) . 2_656 ?
O5 C15 O4 123.6(2) . . ?
O5 C15 C10 118.3(2) . . ?
O4 C15 C10 118.1(2) . . ?
N3 C17 C9 111.3(2) . . ?

_refine_diff_density_max         1.303
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.199

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_CuZn2_2
_database_code_depnum_ccdc_archive 'CCDC 1505013'
_audit_update_record             
;
2016-10-20 deposited with the CCDC.
2016-10-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H48 Cu3 N8 O18 Zn1 O8'
_chemical_formula_sum            'C32 H48 Cu3 N8 O26 Zn1'
_chemical_formula_weight         1216.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   11.560(5)
_cell_length_b                   16.830(5)
_cell_length_c                   12.920(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.97(3)
_cell_angle_gamma                90
_cell_volume                     2347.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2872
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_F_000             1236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_absorpt_coefficient_mu    1.942
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71081
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   'synchrotron radiation'
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24123
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             4144
_reflns_number_gt                3593
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 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       'M2DM bruker'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Diamond, (brandenburg, 1996)'
_computing_publication_material  'Platon, (Spek,2009)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0898P)²+6.0868P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4144
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1648
_refine_ls_wR_factor_gt          0.1587
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.277
_refine_ls_shift/su_max          0.001
_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 0.49274(5) 0.24989(3) 0.76985(4) 0.0304(2) Uani 1 1 d . . . . .
Cu3 Cu -0.0280(5) 0.0053(3) 0.5971(4) 0.0721(19) Uani 0.5 1 d . . P A 2
Zn3 Zn -0.0319(3) 0.00711(16) 0.5952(2) 0.0280(8) Uani 0.5 1 d . . P A 1
O2 O 0.4315(3) 0.3224(2) 0.6378(3) 0.0427(8) Uani 1 1 d . . . . .
O5 O 0.1081(4) 0.0824(3) 0.6296(3) 0.0624(12) Uani 1 1 d . . . . .
N3 N 0.5799(4) 0.1642(2) 0.8971(3) 0.0400(9) Uani 1 1 d . . . . .
O3 O 0.5698(3) 0.18321(19) 0.6855(3) 0.0391(8) Uani 1 1 d . . . . .
O6 O 0.1514(4) 0.0761(3) 0.4748(3) 0.0686(13) Uani 1 1 d . . . . .
N1 N 0.3793(4) 0.3244(2) 0.8274(3) 0.0392(9) Uani 1 1 d . . . . .
O7 O 0.8537(4) 0.4191(3) 0.9851(3) 0.0669(12) Uani 1 1 d . . . . .
N4 N 0.6455(4) 0.3269(2) 0.8829(3) 0.0398(9) Uani 1 1 d . . . . .
O10 O 0.9019(5) 0.4242(3) 0.8321(4) 0.0779(14) Uani 1 1 d . . . . .
N2 N 0.3271(4) 0.1676(3) 0.7381(3) 0.0411(10) Uani 1 1 d . . . . .
O4 O 0.6811(4) 0.0745(2) 0.6901(3) 0.0574(10) Uani 1 1 d . . . . .
C6 C 0.4620(5) 0.3720(3) 0.9220(4) 0.0433(12) Uani 1 1 d . . . . .
H6A H 0.4844 0.3408 0.9895 0.052 Uiso 1 1 calc R U . . .
H6B H 0.4183 0.4190 0.9316 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6696(5) 0.1218(3) 0.8598(4) 0.0441(12) Uani 1 1 d . . . . .
H10A H 0.6730 0.0666 0.8821 0.053 Uiso 1 1 calc R U . . .
H10B H 0.7512 0.1446 0.8966 0.053 Uiso 1 1 calc R U . . .
O1W O -0.0842(4) 0.0368(3) 0.7276(3) 0.0702(13) Uani 1 1 d . . . . .
O1 O 0.2892(5) 0.4116(3) 0.5530(4) 0.0850(17) Uani 1 1 d . . . . .
C16 C 0.1695(5) 0.1010(3) 0.5700(4) 0.0503(13) Uani 1 1 d . . . . .
C14 C 0.2759(5) 0.1576(3) 0.6176(4) 0.0461(12) Uani 1 1 d . . . . .
H14A H 0.3425 0.1404 0.5938 0.055 Uiso 1 1 calc R U . . .
H14B H 0.2492 0.2094 0.5847 0.055 Uiso 1 1 calc R U . . .
C2 C 0.4837(5) 0.1098(3) 0.9067(4) 0.0463(12) Uani 1 1 d . . . . .
H2A H 0.4467 0.1329 0.9562 0.056 Uiso 1 1 calc R U . . .
H2B H 0.5220 0.0599 0.9387 0.056 Uiso 1 1 calc R U . . .
C17 C 0.8366(6) 0.4011(4) 0.8860(5) 0.0548(14) Uani 1 1 d . . . . .
C12 C 0.6383(5) 0.1256(3) 0.7356(4) 0.0398(11) Uani 1 1 d . . . . .
C13 C 0.3066(5) 0.3749(3) 0.7346(4) 0.0454(12) Uani 1 1 d . . . . .
H13A H 0.3140 0.4296 0.7598 0.054 Uiso 1 1 calc R U . . .
H13B H 0.2201 0.3599 0.7125 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5782(5) 0.3966(3) 0.9021(4) 0.0443(12) Uani 1 1 d . . . . .
H5A H 0.5561 0.4315 0.8381 0.053 Uiso 1 1 calc R U . . .
H5B H 0.6319 0.4259 0.9658 0.053 Uiso 1 1 calc R U . . .
C4 C 0.7103(5) 0.2801(3) 0.9846(4) 0.0462(12) Uani 1 1 d . . . . .
H4A H 0.7279 0.3148 1.0484 0.055 Uiso 1 1 calc R U . . .
H4B H 0.7890 0.2621 0.9822 0.055 Uiso 1 1 calc R U . . .
C1 C 0.3834(5) 0.0940(3) 0.7951(4) 0.0472(12) Uani 1 1 d . . . . .
H1A H 0.4187 0.0647 0.7489 0.057 Uiso 1 1 calc R U . . .
H1B H 0.3196 0.0611 0.8057 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3451(5) 0.3699(3) 0.6340(4) 0.0455(12) Uani 1 1 d . . . . .
C7 C 0.2998(5) 0.2707(3) 0.8657(4) 0.0466(12) Uani 1 1 d . . . . .
H7A H 0.2356 0.3018 0.8787 0.056 Uiso 1 1 calc R U . . .
H7B H 0.3499 0.2463 0.9354 0.056 Uiso 1 1 calc R U . . .
C20 C 0.7282(5) 0.3482(4) 0.8237(5) 0.0502(13) Uani 1 1 d . . . . .
H20A H 0.6795 0.3747 0.7553 0.060 Uiso 1 1 calc R U . . .
H20B H 0.7603 0.2996 0.8039 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6394(5) 0.2090(3) 1.0008(4) 0.0466(12) Uani 1 1 d . . . . .
H3A H 0.6957 0.1741 1.0558 0.056 Uiso 1 1 calc R U . . .
H3B H 0.5764 0.2266 1.0290 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2404(5) 0.2066(3) 0.7822(5) 0.0485(13) Uani 1 1 d . . . . .
H8A H 0.2054 0.1668 0.8168 0.058 Uiso 1 1 calc R U . . .
H8B H 0.1729 0.2296 0.7212 0.058 Uiso 1 1 calc R U . . .
O2W O -0.0687(7) 0.2085(6) 0.7795(9) 0.171(4) Uani 1 1 d . . . . .
O3W O 0.9638(8) 0.3306(7) 0.6627(10) 0.197(5) Uani 1 1 d . . . . .
O5W O 0.0378(14) 0.2018(10) 0.9847(12) 0.268(11) Uiso 1 1 d D . . . .
O4W O 0.0760(12) 0.0085(6) 0.9412(10) 0.176(4) Uiso 1 1 d . . . . .


_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 O3 1.984(3) . ?
Cu1 O2 2.009(3) . ?
Cu1 N1 2.132(4) . ?
Cu1 N3 2.148(4) . ?
Cu1 N4 2.255(4) . ?
Cu1 N2 2.278(4) . ?
Cu3 O6 1.956(6) 3_556 ?
Cu3 O5 1.966(6) . ?
Cu3 O10 1.967(7) 2_646 ?
Cu3 O7 2.041(6) 4_465 ?
Cu3 O1W 2.080(6) . ?
Cu3 Cu3 2.813(11) 3_556 ?
Zn3 O6 1.948(5) 3_556 ?
Zn3 O5 1.977(5) . ?
Zn3 O7 1.992(5) 4_465 ?
Zn3 O10 2.019(5) 2_646 ?
Zn3 O1W 2.069(5) . ?
Zn3 Zn3 2.820(5) 3_556 ?
O2 C11 1.267(6) . ?
O5 C16 1.260(7) . ?
N3 C10 1.474(6) . ?
N3 C3 1.476(6) . ?
N3 C2 1.478(6) . ?
O3 C12 1.272(6) . ?
O6 C16 1.244(7) . ?
O6 Zn3 1.948(5) 3_556 ?
O6 Cu3 1.956(6) 3_556 ?
N1 C13 1.463(7) . ?
N1 C6 1.487(6) . ?
N1 C7 1.495(7) . ?
O7 C17 1.261(7) . ?
O7 Zn3 1.992(5) 4_666 ?
O7 Cu3 2.041(6) 4_666 ?
N4 C20 1.466(7) . ?
N4 C5 1.477(6) . ?
N4 C4 1.484(6) . ?
O10 C17 1.257(7) . ?
O10 Cu3 1.967(7) 2_656 ?
O10 Zn3 2.019(5) 2_656 ?
N2 C14 1.464(6) . ?
N2 C1 1.470(7) . ?
N2 C8 1.473(6) . ?
O4 C12 1.240(6) . ?
C6 C5 1.514(7) . ?
C10 C12 1.515(7) . ?
O1 C11 1.233(7) . ?
C16 C14 1.503(7) . ?
C2 C1 1.515(8) . ?
C17 C20 1.513(8) . ?
C13 C11 1.520(7) . ?
C4 C3 1.508(8) . ?
C7 C8 1.506(7) . ?

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
O3 Cu1 O2 88.16(13) . . ?
O3 Cu1 N1 167.89(15) . . ?
O2 Cu1 N1 82.25(14) . . ?
O3 Cu1 N3 82.00(14) . . ?
O2 Cu1 N3 169.76(14) . . ?
N1 Cu1 N3 107.87(15) . . ?
O3 Cu1 N4 106.21(15) . . ?
O2 Cu1 N4 99.05(15) . . ?
N1 Cu1 N4 82.70(15) . . ?
N3 Cu1 N4 81.16(16) . . ?
O3 Cu1 N2 94.08(14) . . ?
O2 Cu1 N2 101.43(15) . . ?
N1 Cu1 N2 80.69(15) . . ?
N3 Cu1 N2 82.15(16) . . ?
N4 Cu1 N2 151.52(15) . . ?
O6 Cu3 O5 162.9(3) 3_556 . ?
O6 Cu3 O10 91.6(3) 3_556 2_646 ?
O5 Cu3 O10 87.4(3) . 2_646 ?
O6 Cu3 O7 84.9(3) 3_556 4_465 ?
O5 Cu3 O7 91.2(3) . 4_465 ?
O10 Cu3 O7 163.5(4) 2_646 4_465 ?
O6 Cu3 O1W 100.2(3) 3_556 . ?
O5 Cu3 O1W 96.7(3) . . ?
O10 Cu3 O1W 101.2(3) 2_646 . ?
O7 Cu3 O1W 95.2(3) 4_465 . ?
O6 Cu3 Cu3 83.9(3) 3_556 3_556 ?
O5 Cu3 Cu3 79.0(3) . 3_556 ?
O10 Cu3 Cu3 90.1(3) 2_646 3_556 ?
O7 Cu3 Cu3 73.5(2) 4_465 3_556 ?
O1W Cu3 Cu3 167.8(4) . 3_556 ?
O6 Zn3 O5 162.3(2) 3_556 . ?
O6 Zn3 O7 86.4(3) 3_556 4_465 ?
O5 Zn3 O7 92.4(2) . 4_465 ?
O6 Zn3 O10 90.3(3) 3_556 2_646 ?
O5 Zn3 O10 85.7(3) . 2_646 ?
O7 Zn3 O10 163.0(2) 4_465 2_646 ?
O6 Zn3 O1W 100.9(2) 3_556 . ?
O5 Zn3 O1W 96.7(2) . . ?
O7 Zn3 O1W 97.1(2) 4_465 . ?
O10 Zn3 O1W 99.9(2) 2_646 . ?
O6 Zn3 Zn3 84.12(19) 3_556 3_556 ?
O5 Zn3 Zn3 78.57(18) . 3_556 ?
O7 Zn3 Zn3 75.18(16) 4_465 3_556 ?
O10 Zn3 Zn3 87.89(19) 2_646 3_556 ?
O1W Zn3 Zn3 170.6(2) . 3_556 ?
C11 O2 Cu1 116.7(3) . . ?
C16 O5 Cu3 128.1(4) . . ?
C16 O5 Zn3 128.1(4) . . ?
C10 N3 C3 112.9(4) . . ?
C10 N3 C2 111.5(4) . . ?
C3 N3 C2 111.1(4) . . ?
C10 N3 Cu1 105.4(3) . . ?
C3 N3 Cu1 106.9(3) . . ?
C2 N3 Cu1 108.6(3) . . ?
C12 O3 Cu1 118.2(3) . . ?
C16 O6 Zn3 122.8(4) . 3_556 ?
C16 O6 Cu3 122.8(4) . 3_556 ?
C13 N1 C6 111.9(4) . . ?
C13 N1 C7 112.4(4) . . ?
C6 N1 C7 110.1(4) . . ?
C13 N1 Cu1 107.5(3) . . ?
C6 N1 Cu1 108.0(3) . . ?
C7 N1 Cu1 106.7(3) . . ?
C17 O7 Zn3 134.2(4) . 4_666 ?
C17 O7 Cu3 133.7(4) . 4_666 ?
C20 N4 C5 112.0(4) . . ?
C20 N4 C4 112.0(4) . . ?
C5 N4 C4 113.7(4) . . ?
C20 N4 Cu1 108.0(3) . . ?
C5 N4 Cu1 103.2(3) . . ?
C4 N4 Cu1 107.4(3) . . ?
C17 O10 Cu3 116.7(4) . 2_656 ?
C17 O10 Zn3 116.8(4) . 2_656 ?
C14 N2 C1 112.0(4) . . ?
C14 N2 C8 113.0(4) . . ?
C1 N2 C8 115.0(4) . . ?
C14 N2 Cu1 104.8(3) . . ?
C1 N2 Cu1 103.2(3) . . ?
C8 N2 Cu1 107.7(3) . . ?
N1 C6 C5 110.8(4) . . ?
N3 C10 C12 113.4(4) . . ?
O6 C16 O5 126.1(5) . . ?
O6 C16 C14 116.2(5) . . ?
O5 C16 C14 117.7(5) . . ?
N2 C14 C16 117.9(4) . . ?
N3 C2 C1 111.8(4) . . ?
O10 C17 O7 125.5(6) . . ?
O10 C17 C20 115.8(5) . . ?
O7 C17 C20 118.7(5) . . ?
O4 C12 O3 124.6(5) . . ?
O4 C12 C10 119.3(5) . . ?
O3 C12 C10 116.1(4) . . ?
N1 C13 C11 114.3(4) . . ?
N4 C5 C6 111.4(4) . . ?
N4 C4 C3 114.6(4) . . ?
N2 C1 C2 112.3(4) . . ?
O1 C11 O2 123.9(5) . . ?
O1 C11 C13 118.0(5) . . ?
O2 C11 C13 118.0(4) . . ?
N1 C7 C8 111.9(4) . . ?
N4 C20 C17 115.9(4) . . ?
N3 C3 C4 112.3(4) . . ?
N2 C8 C7 113.4(4) . . ?

_refine_diff_density_max         0.972
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.113

_vrf_PLAT430_CuZn2_2             
;
PROBLEM: Short Inter D...A contact O2w..O5w 
RESPONSE: These alerts arise because of 
missing H-bonds.Hydrogen atoms of the 
solvate water molecules were not located
and were not added 
;

_vrf_PLAT306_CuZn2_2             
;
PROBLEM: Isolated Oxygen Atom 
(H-atoms Missing ?)
RESPONSE: Hydrogen atoms of the 
solvate water molecules were not located
due to the high dis
;

_vrf_PLAT029_CuZn2_2             
;
PROBLEM: diffrn_measured_fraction_theta_full 
value Low 
RESPONSE: Due to the configuration of 
the beamlinethe data are collected 
around only one angle
;


_shelxl_version_number           2013-2

