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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1035844'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H11 Co2 N O10'
_chemical_formula_weight         471.10

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.669(3)
_cell_length_b                   15.925(3)
_cell_length_c                   14.633(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3185.0(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    656
_cell_measurement_theta_min      3.16
_cell_measurement_theta_max      27.44

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    2.139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5857
_exptl_absorpt_correction_T_max  0.6504
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            23485
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0168
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2805
_reflns_number_gt                2539
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0723P)²+18.3498P] 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         2805
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1447
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.20609(6) 0.49710(4) 0.23316(4) 0.0272(2) Uani 1 1 d . . .
Co2 Co 0.06400(4) 0.41669(4) 0.03015(4) 0.0205(2) Uani 1 1 d . . .
C1 C 0.2644(3) 0.3954(3) 0.1112(3) 0.0193(9) Uani 1 1 d . . .
C2 C 0.2944(3) 0.3284(3) 0.0442(3) 0.0199(9) Uani 1 1 d . . .
C3 C 0.2870(3) 0.3349(3) -0.0515(3) 0.0203(9) Uani 1 1 d . . .
C4 C 0.2401(3) 0.4078(3) -0.1004(3) 0.0227(10) Uani 1 1 d . . .
C5 C 0.3179(3) 0.2672(3) -0.1042(3) 0.0221(9) Uani 1 1 d . . .
H5 H 0.3163 0.2719 -0.1675 0.027 Uiso 1 1 calc R . .
C6 C 0.3511(3) 0.1925(3) -0.0656(3) 0.0200(9) Uani 1 1 d . . .
C7 C 0.3770(3) 0.1227(3) -0.1315(3) 0.0212(9) Uani 1 1 d . . .
C8 C 0.3543(3) 0.1852(3) 0.0292(3) 0.0195(9) Uani 1 1 d . . .
C9 C 0.3742(3) 0.1035(3) 0.0786(3) 0.0205(9) Uani 1 1 d . . .
C10 C 0.3273(3) 0.2540(3) 0.0828(3) 0.0208(9) Uani 1 1 d . . .
H10 H 0.3314 0.2498 0.1461 0.025 Uiso 1 1 calc R . .
C11 C 0.0780(5) 0.2219(5) 0.0120(6) 0.0573(7) Uani 1 1 d . . .
C12 C 0.0746(5) 0.1779(4) -0.1411(6) 0.0573(7) Uani 1 1 d . . .
H12A H 0.0707 0.2375 -0.1500 0.086 Uiso 1 1 calc R . .
H12B H 0.0164 0.1518 -0.1645 0.086 Uiso 1 1 calc R . .
H12C H 0.1307 0.1563 -0.1729 0.086 Uiso 1 1 calc R . .
C13 C 0.1033(8) 0.0736(5) -0.0221(10) 0.114(5) Uani 1 1 d . . .
H13A H 0.1725 0.0635 -0.0253 0.170 Uiso 1 1 calc R . .
H13B H 0.0703 0.0388 -0.0660 0.170 Uiso 1 1 calc R . .
H13C H 0.0802 0.0604 0.0382 0.170 Uiso 1 1 calc R . .
C14 C 0.0837(5) 0.2017(4) 0.1155(6) 0.0573(7) Uani 1 1 d . . .
H14A H 0.0775 0.2527 0.1500 0.086 Uiso 1 1 calc R . .
H14B H 0.1455 0.1758 0.1289 0.086 Uiso 1 1 calc R . .
H14C H 0.0317 0.1640 0.1317 0.086 Uiso 1 1 calc R . .
N1 N 0.0840(4) 0.1592(4) -0.0415(5) 0.0573(7) Uani 1 1 d . . .
O1 O 0.3265(2) 0.4333(2) 0.1576(2) 0.0288(8) Uani 1 1 d . . .
O2 O 0.1733(2) 0.4093(2) 0.1250(2) 0.0236(7) Uani 1 1 d . . .
O3 O 0.1702(3) 0.4466(2) -0.0646(3) 0.0324(8) Uani 1 1 d . . .
O4 O 0.2729(3) 0.4242(2) -0.1792(2) 0.0326(8) Uani 1 1 d . . .
O5 O 0.3090(2) 0.1016(2) -0.1834(2) 0.0274(8) Uani 1 1 d . . .
O6 O 0.4617(2) 0.0929(2) -0.1327(2) 0.0273(8) Uani 1 1 d . . .
O7 O 0.4428(2) 0.0545(2) 0.0532(2) 0.0217(7) Uani 1 1 d . . .
O8 O 0.3169(3) 0.0889(2) 0.1424(3) 0.0412(10) Uani 1 1 d . . .
O9 O 0.0665(3) 0.2949(3) -0.0106(4) 0.0573(7) Uani 1 1 d . . .
O10 O 0.0478(5) 0.5355(6) 0.2569(6) 0.106(2) Uani 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
Co1 O8 2.000(4) 8_665 ?
Co1 O5 2.001(3) 2 ?
Co1 O4 2.012(3) 7_566 ?
Co1 O2 2.159(3) . ?
Co1 O1 2.228(3) . ?
Co1 O10 2.276(7) . ?
Co2 O9 2.030(5) . ?
Co2 O2 2.042(3) . ?
Co2 O6 2.057(3) 4_455 ?
Co2 O3 2.063(3) . ?
Co2 O7 2.108(3) 4_455 ?
Co2 O7 2.223(3) 8_665 ?
C1 O1 1.244(6) . ?
C1 O2 1.281(6) . ?
C1 C2 1.507(6) . ?
C2 C10 1.387(6) . ?
C2 C3 1.407(6) . ?
C3 C5 1.392(6) . ?
C3 C4 1.507(6) . ?
C4 O3 1.253(6) . ?
C4 O4 1.264(6) . ?
C5 C6 1.393(6) . ?
C6 C8 1.392(6) . ?
C6 C7 1.513(6) . ?
C7 O5 1.247(6) . ?
C7 O6 1.252(6) . ?
C8 C10 1.397(6) . ?
C8 C9 1.514(6) . ?
C9 O8 1.240(6) . ?
C9 O7 1.275(5) . ?
C11 O9 1.219(9) . ?
C11 N1 1.271(9) . ?
C11 C14 1.550(11) . ?
C12 N1 1.493(10) . ?
C13 N1 1.418(10) . ?
O4 Co1 2.012(3) 7_565 ?
O5 Co1 2.001(3) 2_554 ?
O6 Co2 2.057(3) 4 ?
O7 Co2 2.108(3) 4 ?
O7 Co2 2.223(3) 8_655 ?
O8 Co1 2.000(4) 8_655 ?
O10 O10 1.321(14) 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
O8 Co1 O5 164.40(16) 8_665 2 ?
O8 Co1 O4 92.28(15) 8_665 7_566 ?
O5 Co1 O4 98.46(15) 2 7_566 ?
O8 Co1 O2 87.33(14) 8_665 . ?
O5 Co1 O2 85.24(14) 2 . ?
O4 Co1 O2 164.77(14) 7_566 . ?
O8 Co1 O1 96.87(16) 8_665 . ?
O5 Co1 O1 91.18(13) 2 . ?
O4 Co1 O1 105.36(14) 7_566 . ?
O2 Co1 O1 59.64(12) . . ?
O8 Co1 O10 75.9(3) 8_665 . ?
O5 Co1 O10 91.1(2) 2 . ?
O4 Co1 O10 99.6(3) 7_566 . ?
O2 Co1 O10 95.1(2) . . ?
O1 Co1 O10 154.3(2) . . ?
O9 Co2 O2 97.61(17) . . ?
O9 Co2 O6 98.93(18) . 4_455 ?
O2 Co2 O6 89.82(14) . 4_455 ?
O9 Co2 O3 90.64(18) . . ?
O2 Co2 O3 87.44(14) . . ?
O6 Co2 O3 170.32(14) 4_455 . ?
O9 Co2 O7 92.92(17) . 4_455 ?
O2 Co2 O7 168.71(13) . 4_455 ?
O6 Co2 O7 84.49(13) 4_455 4_455 ?
O3 Co2 O7 96.55(14) . 4_455 ?
O9 Co2 O7 171.51(18) . 8_665 ?
O2 Co2 O7 89.11(12) . 8_665 ?
O6 Co2 O7 86.22(13) 4_455 8_665 ?
O3 Co2 O7 84.45(13) . 8_665 ?
O7 Co2 O7 80.80(13) 4_455 8_665 ?
O1 C1 O2 119.7(4) . . ?
O1 C1 C2 120.8(4) . . ?
O2 C1 C2 119.3(4) . . ?
C10 C2 C3 119.4(4) . . ?
C10 C2 C1 115.3(4) . . ?
C3 C2 C1 125.1(4) . . ?
C5 C3 C2 118.2(4) . . ?
C5 C3 C4 117.6(4) . . ?
C2 C3 C4 124.0(4) . . ?
O3 C4 O4 123.4(4) . . ?
O3 C4 C3 120.4(4) . . ?
O4 C4 C3 116.2(4) . . ?
C3 C5 C6 122.4(4) . . ?
C8 C6 C5 119.0(4) . . ?
C8 C6 C7 124.5(4) . . ?
C5 C6 C7 116.4(4) . . ?
O5 C7 O6 125.3(4) . . ?
O5 C7 C6 114.3(4) . . ?
O6 C7 C6 120.3(4) . . ?
C6 C8 C10 119.1(4) . . ?
C6 C8 C9 123.5(4) . . ?
C10 C8 C9 117.0(4) . . ?
O8 C9 O7 124.7(4) . . ?
O8 C9 C8 114.0(4) . . ?
O7 C9 C8 121.3(4) . . ?
C2 C10 C8 121.7(4) . . ?
O9 C11 N1 126.1(8) . . ?
O9 C11 C14 118.0(7) . . ?
N1 C11 C14 115.8(7) . . ?
C11 N1 C13 130.1(9) . . ?
C11 N1 C12 116.1(7) . . ?
C13 N1 C12 113.7(8) . . ?
C1 O1 Co1 89.3(3) . . ?
C1 O2 Co2 127.9(3) . . ?
C1 O2 Co1 91.4(3) . . ?
Co2 O2 Co1 127.79(15) . . ?
C4 O3 Co2 134.8(3) . . ?
C4 O4 Co1 123.3(3) . 7_565 ?
C7 O5 Co1 131.3(3) . 2_554 ?
C7 O6 Co2 130.2(3) . 4 ?
C9 O7 Co2 127.9(3) . 4 ?
C9 O7 Co2 128.1(3) . 8_655 ?
Co2 O7 Co2 99.20(13) 4 8_655 ?
C9 O8 Co1 137.4(3) . 8_655 ?
C11 O9 Co2 146.5(5) . . ?
O10 O10 Co1 156.4(7) 3 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.421
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1035845'
_audit_update_record             
;
2014-11-25 deposited with the CCDC.
2015-03-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H4 K0 N0 O25 Zn4'
_chemical_formula_weight         905.71

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   19.576(6)
_cell_length_b                   18.535(6)
_cell_length_c                   7.8377(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                90.00
_cell_volume                     2836.4(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    852
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.05

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_exptl_absorpt_coefficient_mu    3.453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4790
_exptl_absorpt_correction_T_max  0.6080
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10804
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2493
_reflns_number_gt                1959
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.41(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2493
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2389
_refine_ls_wR_factor_gt          0.2214
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.35840(10) 0.14483(9) 0.3567(2) 0.0601(17) Uani 1 1 d . . .
Zn2 Zn 0.0859(2) -0.02328(18) 0.3657(5) 0.131(2) Uani 1 1 d . . .
C1 C -0.0152(8) 0.3217(9) -0.029(2) 0.057(4) Uani 1 1 d . . .
C2 C 0.0471(9) 0.2788(9) 0.029(2) 0.065(4) Uani 1 1 d . . .
C3 C 0.0455(12) 0.2120(12) 0.076(2) 0.080(6) Uani 1 1 d . . .
H3 H 0.0034 0.1888 0.0608 0.097 Uiso 1 1 calc R . .
C4 C 0.1020(9) 0.1692(10) 0.149(2) 0.067(4) Uani 1 1 d . . .
C5 C 0.0906(10) 0.0950(9) 0.217(2) 0.068(4) Uani 1 1 d . . .
C6 C 0.1606(7) 0.2056(11) 0.157(3) 0.070(5) Uani 1 1 d . . .
C7 C 0.2277(11) 0.1631(10) 0.219(2) 0.071(5) Uani 1 1 d . . .
C8 C 0.1681(9) 0.2802(9) 0.116(2) 0.061(4) Uani 1 1 d . . .
H8 H 0.2105 0.3028 0.1336 0.074 Uiso 1 1 calc R . .
C9 C 0.1125(9) 0.3174(9) 0.053(2) 0.068(5) Uani 1 1 d . . .
C10 C 0.1226(8) 0.3966(9) 0.003(2) 0.063(4) Uani 1 1 d . . .
O1 O -0.0656(6) 0.2821(7) -0.0755(19) 0.078(4) Uani 1 1 d . . .
O2 O -0.0180(6) 0.3905(5) -0.0202(17) 0.064(3) Uani 1 1 d . . .
O3 O 0.1176(6) 0.4117(7) -0.1535(17) 0.072(3) Uani 1 1 d . . .
O4 O 0.1319(6) 0.4390(6) 0.1107(16) 0.068(3) Uani 1 1 d . . .
O5 O 0.0776(8) 0.0441(7) 0.1063(17) 0.085(4) Uani 1 1 d . . .
O6 O 0.0895(7) 0.0887(6) 0.3630(16) 0.065(3) Uani 1 1 d . . .
O7 O 0.2271(8) 0.1043(7) 0.2035(16) 0.076(4) Uani 1 1 d . . .
O8 O 0.2811(7) 0.2049(8) 0.2816(18) 0.078(4) Uani 1 1 d . . .
O9 O 0.3301(9) 0.0762(9) 0.530(2) 0.093(4) Uani 1 1 d . . .
O10 O 0.1874(10) -0.0325(13) 0.370(3) 0.133(9) Uani 1 1 d . . .
O11 O 0.0147(14) -0.101(3) 0.225(4) 0.23(2) Uani 1 1 d . . .
O12 O 0.0000 0.4899(12) 0.2500 0.092(6) Uani 1 2 d S . .
O13 O 0.1812(9) 0.1490(13) 0.623(3) 0.123(7) Uani 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
Zn1 O8 1.936(14) . ?
Zn1 O9 1.969(17) . ?
Zn1 O3 1.990(14) 7 ?
Zn1 O1 2.054(12) 8_556 ?
Zn2 O5 1.943(14) 6_556 ?
Zn2 O10 1.992(19) . ?
Zn2 O6 2.077(11) . ?
Zn2 O11 2.24(5) . ?
Zn2 O5 2.381(14) . ?
C1 O1 1.261(19) . ?
C1 O2 1.28(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.29(3) . ?
C2 C9 1.47(2) . ?
C3 C4 1.45(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.33(3) . ?
C4 C5 1.50(3) . ?
C5 O6 1.15(2) . ?
C5 O5 1.30(2) . ?
C6 C8 1.43(3) . ?
C6 C7 1.58(2) . ?
C7 O7 1.10(2) . ?
C7 O8 1.36(2) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.54(2) . ?
C10 O4 1.16(2) . ?
C10 O3 1.25(2) . ?
O1 Zn1 2.054(12) 8_455 ?
O3 Zn1 1.990(14) 7 ?
O5 Zn2 1.943(14) 6 ?
O11 O11 0.72(4) 2 ?

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
O8 Zn1 O9 109.1(7) . . ?
O8 Zn1 O3 106.5(5) . 7 ?
O9 Zn1 O3 107.8(6) . 7 ?
O8 Zn1 O1 103.6(6) . 8_556 ?
O9 Zn1 O1 118.8(7) . 8_556 ?
O3 Zn1 O1 110.2(6) 7 8_556 ?
O5 Zn2 O10 96.9(8) 6_556 . ?
O5 Zn2 O6 102.3(6) 6_556 . ?
O10 Zn2 O6 93.0(8) . . ?
O5 Zn2 O11 104.8(7) 6_556 . ?
O10 Zn2 O11 122.4(12) . . ?
O6 Zn2 O11 131.3(10) . . ?
O5 Zn2 O5 158.0(5) 6_556 . ?
O10 Zn2 O5 93.7(6) . . ?
O6 Zn2 O5 57.8(5) . . ?
O11 Zn2 O5 85.2(8) . . ?
O1 C1 O2 124.0(13) . . ?
O1 C1 C2 112.4(14) . . ?
O2 C1 C2 123.4(13) . . ?
C3 C2 C9 117.8(17) . . ?
C3 C2 C1 124.0(18) . . ?
C9 C2 C1 117.7(14) . . ?
C2 C3 C4 127.3(19) . . ?
C2 C3 H3 116.4 . . ?
C4 C3 H3 116.4 . . ?
C6 C4 C3 111.8(16) . . ?
C6 C4 C5 127.0(15) . . ?
C3 C4 C5 121.0(16) . . ?
O6 C5 O5 125.1(17) . . ?
O6 C5 C4 117.4(13) . . ?
O5 C5 C4 117.3(17) . . ?
C4 C6 C8 125.8(15) . . ?
C4 C6 C7 117.2(16) . . ?
C8 C6 C7 116.9(14) . . ?
O7 C7 O8 127(2) . . ?
O7 C7 C6 117(2) . . ?
O8 C7 C6 115.3(15) . . ?
C9 C8 C6 118.6(16) . . ?
C9 C8 H8 120.7 . . ?
C6 C8 H8 120.7 . . ?
C8 C9 C2 118.2(15) . . ?
C8 C9 C10 117.7(15) . . ?
C2 C9 C10 124.0(14) . . ?
O4 C10 O3 124.1(15) . . ?
O4 C10 C9 118.3(17) . . ?
O3 C10 C9 117.5(16) . . ?
C1 O1 Zn1 103.2(9) . 8_455 ?
C10 O3 Zn1 131.2(11) . 7 ?
C5 O5 Zn2 140.3(14) . 6 ?
C5 O5 Zn2 79.1(11) . . ?
Zn2 O5 Zn2 136.0(6) 6 . ?
C5 O6 Zn2 96.6(10) . . ?
C7 O8 Zn1 110.2(11) . . ?
O11 O11 Zn2 103(5) 2 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.757
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.542


#start Validation Reply Form

_vrf_PLAT306_2                   
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?).... 

RESPONSE: The H atoms attached to the disordered lattice 
H2O molecules have not been added. 
;

# end Validation Reply Form  


