# 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_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 1417805'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H11 N O6 Zn, H2 O'
_chemical_formula_sum            'C16 H13 N O7 Zn'
_chemical_formula_weight         396.66

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8996(5)
_cell_length_b                   9.7188(4)
_cell_length_c                   10.8839(7)
_cell_angle_alpha                97.916(4)
_cell_angle_beta                 95.921(6)
_cell_angle_gamma                113.064(5)
_cell_volume                     750.09(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2165
_cell_measurement_theta_min      2.7160
_cell_measurement_theta_max      27.5380

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404.0
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4875
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2643
_reflns_number_gt                2285
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0307P)²+0.3336P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2643
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0757
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.33176(5) 0.10641(3) 0.97666(3) 0.02935(14) Uani 1 1 d . . .
O1 O 0.2089(3) -0.1073(2) 0.8918(2) 0.0364(5) Uani 1 1 d . . .
O1W O 0.2892(3) 0.1116(2) 1.1537(2) 0.0429(6) Uani 1 1 d . . .
H1WA H 0.3806 0.1052 1.2013 0.064 Uiso 1 1 d R . .
H1WB H 0.1863 0.0354 1.1580 0.064 Uiso 1 1 d R . .
O2 O 0.3965(3) -0.1697(2) 1.0174(2) 0.0317(5) Uani 1 1 d . . .
O3 O 0.3162(3) -0.7088(2) 0.9356(2) 0.0473(6) Uani 1 1 d . . .
O4 O 0.0434(3) -0.8879(2) 0.8559(3) 0.0586(8) Uani 1 1 d . . .
O5 O -0.3830(4) -0.8370(3) 0.5784(3) 0.0683(9) Uani 1 1 d . . .
N1 N -0.3358(3) -0.6051(2) 0.6964(2) 0.0244(5) Uani 1 1 d . . .
C1 C 0.2561(4) -0.2044(3) 0.9344(3) 0.0249(6) Uani 1 1 d . . .
C2 C 0.1348(4) -0.3686(3) 0.8833(3) 0.0198(6) Uani 1 1 d . . .
C3 C 0.1984(4) -0.4786(3) 0.9066(3) 0.0222(6) Uani 1 1 d . . .
H3 H 0.3161 -0.4506 0.9536 0.027 Uiso 1 1 calc R . .
C4 C 0.0831(4) -0.6318(3) 0.8584(3) 0.0215(6) Uani 1 1 d . . .
C5 C 0.1488(4) -0.7514(3) 0.8839(3) 0.0297(7) Uani 1 1 d . . .
C6 C -0.0920(4) -0.6735(3) 0.7896(3) 0.0226(6) Uani 1 1 d . . .
H6 H -0.1683 -0.7761 0.7589 0.027 Uiso 1 1 calc R . .
C7 C -0.1558(4) -0.5631(3) 0.7655(3) 0.0209(6) Uani 1 1 d . . .
C8 C -0.0403(4) -0.4103(3) 0.8124(3) 0.0221(6) Uani 1 1 d . . .
H8 H -0.0806 -0.3355 0.7963 0.026 Uiso 1 1 calc R . .
C9 C -0.4341(4) -0.5043(3) 0.7062(3) 0.0283(7) Uani 1 1 d . . .
H9A H -0.3643 -0.4090 0.6807 0.034 Uiso 1 1 calc R . .
H9B H -0.4558 -0.4826 0.7914 0.034 Uiso 1 1 calc R . .
C10 C -0.4363(4) -0.7372(3) 0.6110(3) 0.0346(8) Uani 1 1 d . . .
C11 C -0.6143(4) -0.7328(3) 0.5629(3) 0.0314(7) Uani 1 1 d . . .
C12 C -0.6139(4) -0.5954(3) 0.6172(3) 0.0286(7) Uani 1 1 d . . .
C13 C -0.7648(4) -0.5619(4) 0.5841(3) 0.0400(8) Uani 1 1 d . . .
H13 H -0.7655 -0.4692 0.6189 0.048 Uiso 1 1 calc R . .
C14 C -0.9151(5) -0.6700(4) 0.4979(3) 0.0461(9) Uani 1 1 d . . .
H14 H -1.0185 -0.6497 0.4752 0.055 Uiso 1 1 calc R . .
C15 C -0.9148(5) -0.8077(4) 0.4449(4) 0.0482(10) Uani 1 1 d . . .
H15 H -1.0180 -0.8785 0.3874 0.058 Uiso 1 1 calc R . .
C16 C -0.7640(5) -0.8412(4) 0.4759(3) 0.0443(9) Uani 1 1 d . . .
H16 H -0.7624 -0.9331 0.4399 0.053 Uiso 1 1 calc R . .
O2W O -0.4209(5) -0.8729(4) 0.3139(3) 0.0792(9) Uani 1 1 d G . .
H2WA H -0.4254 -0.8883 0.3888 0.119 Uiso 1 1 d G . .
H2WB H -0.3678 -0.9236 0.2770 0.119 Uiso 1 1 d G . .


_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 O1 1.9537(19) . ?
Zn1 O3 1.955(2) 1_565 ?
Zn1 O2 1.979(2) 2_657 ?
Zn1 O1W 1.987(2) . ?
Zn1 C5 2.582(3) 1_565 ?
O1 C1 1.266(3) . ?
O1W H1WA 0.8708 . ?
O1W H1WB 0.8702 . ?
O2 C1 1.255(3) . ?
O2 Zn1 1.979(2) 2_657 ?
O3 C5 1.261(4) . ?
O3 Zn1 1.955(2) 1_545 ?
O4 C5 1.232(3) . ?
O5 C10 1.226(4) . ?
N1 C10 1.364(4) . ?
N1 C7 1.412(3) . ?
N1 C9 1.470(3) . ?
C1 C2 1.491(4) . ?
C2 C8 1.388(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.379(4) . ?
C4 C5 1.493(4) . ?
C5 Zn1 2.582(3) 1_545 ?
C6 C7 1.395(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C8 H8 0.9300 . ?
C9 C12 1.494(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.467(4) . ?
C11 C12 1.382(4) . ?
C11 C16 1.387(4) . ?
C12 C13 1.380(4) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8503 . ?

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
O1 Zn1 O3 132.31(9) . 1_565 ?
O1 Zn1 O2 107.02(8) . 2_657 ?
O3 Zn1 O2 98.14(9) 1_565 2_657 ?
O1 Zn1 O1W 106.36(9) . . ?
O3 Zn1 O1W 104.25(10) 1_565 . ?
O2 Zn1 O1W 106.46(9) 2_657 . ?
O1 Zn1 C5 107.76(9) . 1_565 ?
O3 Zn1 C5 28.17(9) 1_565 1_565 ?
O2 Zn1 C5 123.57(9) 2_657 1_565 ?
O1W Zn1 C5 104.55(10) . 1_565 ?
C1 O1 Zn1 119.24(18) . . ?
Zn1 O1W H1WA 110.9 . . ?
Zn1 O1W H1WB 110.4 . . ?
H1WA O1W H1WB 108.0 . . ?
C1 O2 Zn1 136.7(2) . 2_657 ?
C5 O3 Zn1 104.75(18) . 1_545 ?
C10 N1 C7 125.8(2) . . ?
C10 N1 C9 111.9(2) . . ?
C7 N1 C9 122.3(2) . . ?
O2 C1 O1 123.7(2) . . ?
O2 C1 C2 119.0(2) . . ?
O1 C1 C2 117.3(2) . . ?
C8 C2 C3 120.5(2) . . ?
C8 C2 C1 119.8(2) . . ?
C3 C2 C1 119.6(2) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C6 C4 C3 120.5(2) . . ?
C6 C4 C5 119.9(2) . . ?
C3 C4 C5 119.5(3) . . ?
O4 C5 O3 120.5(3) . . ?
O4 C5 C4 121.4(3) . . ?
O3 C5 C4 118.1(2) . . ?
O4 C5 Zn1 73.89(17) . 1_545 ?
O3 C5 Zn1 47.08(14) . 1_545 ?
C4 C5 Zn1 163.4(2) . 1_545 ?
C4 C6 C7 120.6(2) . . ?
C4 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.9(2) . . ?
C8 C7 N1 120.2(2) . . ?
C6 C7 N1 120.9(2) . . ?
C2 C8 C7 120.4(2) . . ?
C2 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N1 C9 C12 102.9(2) . . ?
N1 C9 H9A 111.2 . . ?
C12 C9 H9A 111.2 . . ?
N1 C9 H9B 111.2 . . ?
C12 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O5 C10 N1 125.7(3) . . ?
O5 C10 C11 127.1(3) . . ?
N1 C10 C11 107.1(2) . . ?
C12 C11 C16 122.1(3) . . ?
C12 C11 C10 108.9(3) . . ?
C16 C11 C10 129.0(3) . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 C9 130.8(3) . . ?
C11 C12 C9 109.2(3) . . ?
C12 C13 C14 118.2(3) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 117.5(3) . . ?
C15 C16 H16 121.2 . . ?
C11 C16 H16 121.2 . . ?
H2WA O2W H2WB 109.5 . . ?

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
O3 Zn1 O1 C1 174.4(2) 1_565 . . . ?
O2 Zn1 O1 C1 55.7(2) 2_657 . . . ?
O1W Zn1 O1 C1 -57.7(2) . . . . ?
C5 Zn1 O1 C1 -169.4(2) 1_565 . . . ?
Zn1 O2 C1 O1 -82.1(4) 2_657 . . . ?
Zn1 O2 C1 C2 98.8(3) 2_657 . . . ?
Zn1 O1 C1 O2 -10.8(4) . . . . ?
Zn1 O1 C1 C2 168.24(18) . . . . ?
O2 C1 C2 C8 166.4(3) . . . . ?
O1 C1 C2 C8 -12.7(4) . . . . ?
O2 C1 C2 C3 -13.9(4) . . . . ?
O1 C1 C2 C3 167.0(3) . . . . ?
C8 C2 C3 C4 -0.4(4) . . . . ?
C1 C2 C3 C4 179.8(2) . . . . ?
C2 C3 C4 C6 -0.5(4) . . . . ?
C2 C3 C4 C5 -179.4(3) . . . . ?
Zn1 O3 C5 O4 -8.9(4) 1_545 . . . ?
Zn1 O3 C5 C4 170.8(2) 1_545 . . . ?
C6 C4 C5 O4 -7.6(5) . . . . ?
C3 C4 C5 O4 171.3(3) . . . . ?
C6 C4 C5 O3 172.7(3) . . . . ?
C3 C4 C5 O3 -8.4(4) . . . . ?
C6 C4 C5 Zn1 -163.2(6) . . . 1_545 ?
C3 C4 C5 Zn1 15.7(9) . . . 1_545 ?
C3 C4 C6 C7 0.9(4) . . . . ?
C5 C4 C6 C7 179.7(3) . . . . ?
C4 C6 C7 C8 -0.2(4) . . . . ?
C4 C6 C7 N1 -179.2(3) . . . . ?
C10 N1 C7 C8 156.3(3) . . . . ?
C9 N1 C7 C8 -21.2(4) . . . . ?
C10 N1 C7 C6 -24.8(4) . . . . ?
C9 N1 C7 C6 157.7(3) . . . . ?
C3 C2 C8 C7 1.1(4) . . . . ?
C1 C2 C8 C7 -179.2(2) . . . . ?
C6 C7 C8 C2 -0.7(4) . . . . ?
N1 C7 C8 C2 178.3(3) . . . . ?
C10 N1 C9 C12 1.8(3) . . . . ?
C7 N1 C9 C12 179.6(2) . . . . ?
C7 N1 C10 O5 -2.6(5) . . . . ?
C9 N1 C10 O5 175.1(4) . . . . ?
C7 N1 C10 C11 179.8(3) . . . . ?
C9 N1 C10 C11 -2.4(3) . . . . ?
O5 C10 C11 C12 -175.4(4) . . . . ?
N1 C10 C11 C12 2.2(4) . . . . ?
O5 C10 C11 C16 3.4(6) . . . . ?
N1 C10 C11 C16 -179.0(3) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
C10 C11 C12 C13 178.2(3) . . . . ?
C16 C11 C12 C9 -180.0(3) . . . . ?
C10 C11 C12 C9 -1.1(4) . . . . ?
N1 C9 C12 C13 -179.5(3) . . . . ?
N1 C9 C12 C11 -0.3(3) . . . . ?
C11 C12 C13 C14 1.1(5) . . . . ?
C9 C12 C13 C14 -179.9(3) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C12 C11 C16 C15 -0.2(5) . . . . ?
C10 C11 C16 C15 -178.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.066
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-2
_database_code_depnum_ccdc_archive 'CCDC 1419208'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H23 Cd N3 O5, H2O'
_chemical_formula_sum            'C29 H25 Cd N3 O6'
_chemical_formula_weight         623.91

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1604(6)
_cell_length_b                   11.2134(6)
_cell_length_c                   12.1942(7)
_cell_angle_alpha                102.647(5)
_cell_angle_beta                 95.448(4)
_cell_angle_gamma                107.156(5)
_cell_volume                     1276.19(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3333
_cell_measurement_theta_min      2.9380
_cell_measurement_theta_max      27.3570

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7798
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4486
_reflns_number_gt                3912
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0686P)²+2.0721P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4486
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1242
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.62162(3) 0.67550(3) 0.53724(3) 0.02416(15) Uani 1 1 d . . .
O1 O 0.7336(4) 0.5974(4) 0.4040(3) 0.0381(9) Uani 1 1 d . . .
O2 O 0.8935(4) 0.7204(4) 0.5526(3) 0.0386(9) Uani 1 1 d . . .
O3 O 1.4117(3) 0.5371(3) 0.4154(3) 0.0301(8) Uani 1 1 d . . .
O4 O 1.3902(4) 0.6982(4) 0.5447(3) 0.0351(9) Uani 1 1 d . . .
O5 O 0.7458(4) 0.3728(5) 0.0744(4) 0.0530(12) Uani 1 1 d . . .
N1 N 0.9801(4) 0.3938(4) 0.1178(3) 0.0292(10) Uani 1 1 d . . .
N2 N 0.6652(5) 0.7656(4) 0.7279(3) 0.0298(10) Uani 1 1 d . . .
N3 N 0.6632(5) 0.8634(4) 1.4639(4) 0.0318(10) Uani 1 1 d . . .
C1 C 0.8579(5) 0.6420(5) 0.4571(4) 0.0280(11) Uani 1 1 d . . .
C2 C 0.9634(5) 0.5933(4) 0.3998(4) 0.0226(10) Uani 1 1 d . . .
C3 C 1.1005(5) 0.6266(4) 0.4554(4) 0.0218(10) Uani 1 1 d . . .
H3 H 1.1296 0.6823 0.5283 0.026 Uiso 1 1 calc R . .
C4 C 1.1933(5) 0.5754(5) 0.4008(4) 0.0238(10) Uani 1 1 d . . .
C5 C 1.3406(5) 0.6055(5) 0.4588(4) 0.0245(10) Uani 1 1 d . . .
C6 C 1.1516(5) 0.4967(5) 0.2907(4) 0.0256(11) Uani 1 1 d . . .
H6 H 1.2141 0.4625 0.2548 0.031 Uiso 1 1 calc R . .
C7 C 1.0169(5) 0.4687(5) 0.2335(4) 0.0250(10) Uani 1 1 d . . .
C8 C 0.9217(5) 0.5139(5) 0.2894(4) 0.0264(11) Uani 1 1 d . . .
H8 H 0.8298 0.4910 0.2530 0.032 Uiso 1 1 calc R . .
C9 C 0.8532(6) 0.3562(5) 0.0481(4) 0.0323(12) Uani 1 1 d . . .
C10 C 1.0864(6) 0.3574(6) 0.0569(4) 0.0357(13) Uani 1 1 d . . .
H10A H 1.1213 0.2989 0.0897 0.043 Uiso 1 1 calc R . .
H10B H 1.1642 0.4329 0.0579 0.043 Uiso 1 1 calc R . .
C11 C 1.0070(6) 0.2919(5) -0.0616(4) 0.0341(12) Uani 1 1 d . . .
C12 C 0.8712(6) 0.2903(5) -0.0646(5) 0.0341(12) Uani 1 1 d . . .
C13 C 0.7731(7) 0.2351(6) -0.1654(5) 0.0438(15) Uani 1 1 d . . .
H13 H 0.6815 0.2356 -0.1673 0.053 Uiso 1 1 calc R . .
C14 C 0.8161(7) 0.1800(6) -0.2618(5) 0.0468(16) Uani 1 1 d . . .
H14 H 0.7528 0.1408 -0.3296 0.056 Uiso 1 1 calc R . .
C15 C 0.9532(8) 0.1826(6) -0.2579(5) 0.0472(16) Uani 1 1 d . . .
H15 H 0.9808 0.1462 -0.3242 0.057 Uiso 1 1 calc R . .
C16 C 1.0512(7) 0.2376(6) -0.1584(5) 0.0417(14) Uani 1 1 d . . .
H16 H 1.1431 0.2381 -0.1568 0.050 Uiso 1 1 calc R . .
C17 C 0.5737(7) 0.7254(6) 0.7944(5) 0.0461(15) Uani 1 1 d . . .
H17 H 0.4941 0.6544 0.7624 0.055 Uiso 1 1 calc R . .
C18 C 0.5934(8) 0.7859(8) 0.9097(6) 0.061(2) Uani 1 1 d . . .
H18 H 0.5263 0.7558 0.9528 0.073 Uiso 1 1 calc R . .
C19 C 0.7114(8) 0.8904(6) 0.9614(5) 0.0488(16) Uani 1 1 d . . .
C20 C 0.8033(8) 0.9300(6) 0.8918(5) 0.0534(18) Uani 1 1 d . . .
H20 H 0.8834 1.0011 0.9217 0.064 Uiso 1 1 calc R . .
C21 C 0.7793(7) 0.8660(6) 0.7772(5) 0.0418(14) Uani 1 1 d . . .
H21 H 0.8455 0.8944 0.7328 0.050 Uiso 1 1 calc R . .
C22 C 0.7428(12) 0.9586(9) 1.0867(6) 0.087(3) Uani 1 1 d . . .
H22A H 0.7171 0.8935 1.1288 0.105 Uiso 1 1 calc R . .
H22B H 0.8431 1.0009 1.1080 0.105 Uiso 1 1 calc R . .
C23 C 0.6770(10) 1.0515(7) 1.1234(6) 0.070(2) Uani 1 1 d . . .
H23A H 0.5770 1.0082 1.1125 0.084 Uiso 1 1 calc R . .
H23B H 0.6929 1.1117 1.0759 0.084 Uiso 1 1 calc R . .
C24 C 0.7290(7) 1.1284(5) 1.2496(4) 0.0429(15) Uani 1 1 d . . .
H24A H 0.8278 1.1766 1.2600 0.052 Uiso 1 1 calc R . .
H24B H 0.6795 1.1900 1.2686 0.052 Uiso 1 1 calc R . .
C25 C 0.7070(6) 1.0411(5) 1.3293(4) 0.0319(12) Uani 1 1 d . . .
C26 C 0.5760(7) 0.9786(6) 1.3464(5) 0.0450(15) Uani 1 1 d . . .
H26 H 0.4989 0.9945 1.3130 0.054 Uiso 1 1 calc R . .
C27 C 0.5579(7) 0.8930(6) 1.4126(5) 0.0439(14) Uani 1 1 d . . .
H27 H 0.4675 0.8526 1.4228 0.053 Uiso 1 1 calc R . .
C28 C 0.7905(6) 0.9275(6) 1.4489(5) 0.0394(13) Uani 1 1 d . . .
H28 H 0.8666 0.9115 1.4839 0.047 Uiso 1 1 calc R . .
C29 C 0.8159(6) 1.0155(6) 1.3851(5) 0.0410(14) Uani 1 1 d . . .
H29 H 0.9074 1.0585 1.3793 0.049 Uiso 1 1 calc R . .
O1W O 0.5764(16) 0.6350(14) 0.2015(10) 0.246(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
Cd1 O1 2.240(4) . ?
Cd1 N2 2.266(4) . ?
Cd1 O3 2.367(3) 1_455 ?
Cd1 N3 2.407(4) 1_554 ?
Cd1 O4 2.446(4) 1_455 ?
Cd1 O3 2.509(4) 2_766 ?
Cd1 O2 2.638(4) . ?
Cd1 C5 2.741(5) 1_455 ?
O1 C1 1.262(6) . ?
O2 C1 1.243(6) . ?
O3 C5 1.270(6) . ?
O3 Cd1 2.367(3) 1_655 ?
O3 Cd1 2.509(4) 2_766 ?
O4 C5 1.243(6) . ?
O4 Cd1 2.446(4) 1_655 ?
O5 C9 1.221(7) . ?
N1 C9 1.370(7) . ?
N1 C7 1.426(6) . ?
N1 C10 1.472(7) . ?
N2 C21 1.332(7) . ?
N2 C17 1.334(7) . ?
N3 C28 1.333(7) . ?
N3 C27 1.349(7) . ?
N3 Cd1 2.407(4) 1_556 ?
C1 C2 1.503(7) . ?
C2 C8 1.389(7) . ?
C2 C3 1.394(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C6 1.384(7) . ?
C4 C5 1.501(7) . ?
C5 Cd1 2.741(5) 1_655 ?
C6 C7 1.387(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.386(7) . ?
C8 H8 0.9300 . ?
C9 C12 1.466(8) . ?
C10 C11 1.497(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.372(8) . ?
C11 C16 1.383(8) . ?
C12 C13 1.399(8) . ?
C13 C14 1.376(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.387(9) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.388(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(9) . ?
C19 C22 1.508(9) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.413(11) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.544(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.368(8) . ?
C25 C29 1.378(8) . ?
C26 C27 1.367(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.367(8) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

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
O1 Cd1 N2 137.82(15) . . ?
O1 Cd1 O3 86.64(13) . 1_455 ?
N2 Cd1 O3 130.41(14) . 1_455 ?
O1 Cd1 N3 87.53(15) . 1_554 ?
N2 Cd1 N3 101.60(15) . 1_554 ?
O3 Cd1 N3 100.75(14) 1_455 1_554 ?
O1 Cd1 O4 136.93(13) . 1_455 ?
N2 Cd1 O4 85.23(14) . 1_455 ?
O3 Cd1 O4 54.41(12) 1_455 1_455 ?
N3 Cd1 O4 83.23(14) 1_554 1_455 ?
O1 Cd1 O3 83.63(13) . 2_766 ?
N2 Cd1 O3 86.64(13) . 2_766 ?
O3 Cd1 O3 76.38(13) 1_455 2_766 ?
N3 Cd1 O3 170.83(12) 1_554 2_766 ?
O4 Cd1 O3 101.64(12) 1_455 2_766 ?
O1 Cd1 O2 52.92(13) . . ?
N2 Cd1 O2 86.52(14) . . ?
O3 Cd1 O2 139.06(12) 1_455 . ?
N3 Cd1 O2 85.29(14) 1_554 . ?
O4 Cd1 O2 164.22(12) 1_455 . ?
O3 Cd1 O2 91.27(12) 2_766 . ?
O1 Cd1 C5 111.82(14) . 1_455 ?
N2 Cd1 C5 109.22(15) . 1_455 ?
O3 Cd1 C5 27.56(13) 1_455 1_455 ?
N3 Cd1 C5 90.43(15) 1_554 1_455 ?
O4 Cd1 C5 26.96(13) 1_455 1_455 ?
O3 Cd1 C5 90.62(13) 2_766 1_455 ?
O2 Cd1 C5 164.23(13) . 1_455 ?
C1 O1 Cd1 100.8(3) . . ?
C1 O2 Cd1 82.7(3) . . ?
C5 O3 Cd1 92.9(3) . 1_655 ?
C5 O3 Cd1 117.5(3) . 2_766 ?
Cd1 O3 Cd1 103.62(13) 1_655 2_766 ?
C5 O4 Cd1 89.9(3) . 1_655 ?
C9 N1 C7 127.2(4) . . ?
C9 N1 C10 112.1(4) . . ?
C7 N1 C10 120.5(4) . . ?
C21 N2 C17 117.2(5) . . ?
C21 N2 Cd1 121.3(4) . . ?
C17 N2 Cd1 121.4(4) . . ?
C28 N3 C27 115.0(5) . . ?
C28 N3 Cd1 121.5(4) . 1_556 ?
C27 N3 Cd1 121.9(4) . 1_556 ?
O2 C1 O1 123.1(5) . . ?
O2 C1 C2 120.4(5) . . ?
O1 C1 C2 116.5(5) . . ?
C8 C2 C3 120.3(4) . . ?
C8 C2 C1 118.5(4) . . ?
C3 C2 C1 121.2(4) . . ?
C4 C3 C2 119.2(4) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C6 C4 C3 120.3(4) . . ?
C6 C4 C5 118.6(4) . . ?
C3 C4 C5 121.0(4) . . ?
O4 C5 O3 122.4(5) . . ?
O4 C5 C4 119.4(4) . . ?
O3 C5 C4 118.2(4) . . ?
O4 C5 Cd1 63.2(3) . 1_655 ?
O3 C5 Cd1 59.6(2) . 1_655 ?
C4 C5 Cd1 171.2(3) . 1_655 ?
C4 C6 C7 120.3(4) . . ?
C4 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 N1 121.5(4) . . ?
C6 C7 N1 118.8(4) . . ?
C7 C8 C2 120.0(4) . . ?
C7 C8 H8 120.0 . . ?
C2 C8 H8 120.0 . . ?
O5 C9 N1 127.0(5) . . ?
O5 C9 C12 126.6(5) . . ?
N1 C9 C12 106.5(5) . . ?
N1 C10 C11 102.6(4) . . ?
N1 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N1 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
C12 C11 C16 120.9(5) . . ?
C12 C11 C10 109.1(5) . . ?
C16 C11 C10 130.0(5) . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 C9 109.7(5) . . ?
C13 C12 C9 128.9(6) . . ?
C14 C13 C12 118.0(6) . . ?
C14 C13 H13 121.0 . . ?
C12 C13 H13 121.0 . . ?
C13 C14 C15 120.1(6) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 122.2(6) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C15 117.4(6) . . ?
C11 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
N2 C17 C18 122.2(6) . . ?
N2 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 115.9(5) . . ?
C20 C19 C22 120.0(7) . . ?
C18 C19 C22 124.1(7) . . ?
C19 C20 C21 121.1(6) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N2 C21 C20 122.7(6) . . ?
N2 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?
C23 C22 C19 117.4(7) . . ?
C23 C22 H22A 108.0 . . ?
C19 C22 H22A 108.0 . . ?
C23 C22 H22B 108.0 . . ?
C19 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C22 C23 C24 113.8(7) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 111.9(5) . . ?
C25 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
C25 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C29 116.2(5) . . ?
C26 C25 C24 121.4(5) . . ?
C29 C25 C24 122.4(5) . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N3 C27 C26 124.0(6) . . ?
N3 C27 H27 118.0 . . ?
C26 C27 H27 118.0 . . ?
N3 C28 C29 123.9(6) . . ?
N3 C28 H28 118.1 . . ?
C29 C28 H28 118.1 . . ?
C28 C29 C25 120.6(6) . . ?
C28 C29 H29 119.7 . . ?
C25 C29 H29 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cd1 O1 C1 -14.9(4) . . . . ?
O3 Cd1 O1 C1 -169.4(3) 1_455 . . . ?
N3 Cd1 O1 C1 89.7(3) 1_554 . . . ?
O4 Cd1 O1 C1 167.0(3) 1_455 . . . ?
O3 Cd1 O1 C1 -92.7(3) 2_766 . . . ?
O2 Cd1 O1 C1 3.7(3) . . . . ?
C5 Cd1 O1 C1 179.2(3) 1_455 . . . ?
O1 Cd1 O2 C1 -3.7(3) . . . . ?
N2 Cd1 O2 C1 163.8(3) . . . . ?
O3 Cd1 O2 C1 6.8(4) 1_455 . . . ?
N3 Cd1 O2 C1 -94.2(3) 1_554 . . . ?
O4 Cd1 O2 C1 -137.6(4) 1_455 . . . ?
O3 Cd1 O2 C1 77.3(3) 2_766 . . . ?
C5 Cd1 O2 C1 -19.5(6) 1_455 . . . ?
O1 Cd1 N2 C21 51.9(5) . . . . ?
O3 Cd1 N2 C21 -162.5(4) 1_455 . . . ?
N3 Cd1 N2 C21 -47.4(5) 1_554 . . . ?
O4 Cd1 N2 C21 -129.4(5) 1_455 . . . ?
O3 Cd1 N2 C21 128.6(5) 2_766 . . . ?
O2 Cd1 N2 C21 37.1(4) . . . . ?
C5 Cd1 N2 C21 -141.9(4) 1_455 . . . ?
O1 Cd1 N2 C17 -132.2(4) . . . . ?
O3 Cd1 N2 C17 13.4(5) 1_455 . . . ?
N3 Cd1 N2 C17 128.5(5) 1_554 . . . ?
O4 Cd1 N2 C17 46.5(5) 1_455 . . . ?
O3 Cd1 N2 C17 -55.5(5) 2_766 . . . ?
O2 Cd1 N2 C17 -147.0(5) . . . . ?
C5 Cd1 N2 C17 34.0(5) 1_455 . . . ?
Cd1 O2 C1 O1 6.3(5) . . . . ?
Cd1 O2 C1 C2 -172.4(4) . . . . ?
Cd1 O1 C1 O2 -7.5(6) . . . . ?
Cd1 O1 C1 C2 171.3(3) . . . . ?
O2 C1 C2 C8 -174.9(5) . . . . ?
O1 C1 C2 C8 6.2(7) . . . . ?
O2 C1 C2 C3 5.0(7) . . . . ?
O1 C1 C2 C3 -173.8(4) . . . . ?
C8 C2 C3 C4 -2.4(7) . . . . ?
C1 C2 C3 C4 177.6(4) . . . . ?
C2 C3 C4 C6 2.7(7) . . . . ?
C2 C3 C4 C5 -178.2(4) . . . . ?
Cd1 O4 C5 O3 7.1(5) 1_655 . . . ?
Cd1 O4 C5 C4 -170.5(4) 1_655 . . . ?
Cd1 O3 C5 O4 -7.3(5) 1_655 . . . ?
Cd1 O3 C5 O4 99.6(5) 2_766 . . . ?
Cd1 O3 C5 C4 170.3(4) 1_655 . . . ?
Cd1 O3 C5 C4 -82.8(5) 2_766 . . . ?
Cd1 O3 C5 Cd1 107.0(2) 2_766 . . 1_655 ?
C6 C4 C5 O4 162.9(5) . . . . ?
C3 C4 C5 O4 -16.2(7) . . . . ?
C6 C4 C5 O3 -14.7(7) . . . . ?
C3 C4 C5 O3 166.1(4) . . . . ?
C6 C4 C5 Cd1 58(2) . . . 1_655 ?
C3 C4 C5 Cd1 -121(2) . . . 1_655 ?
C3 C4 C6 C7 0.3(7) . . . . ?
C5 C4 C6 C7 -178.8(4) . . . . ?
C4 C6 C7 C8 -3.6(7) . . . . ?
C4 C6 C7 N1 176.2(4) . . . . ?
C9 N1 C7 C8 -0.4(8) . . . . ?
C10 N1 C7 C8 174.1(5) . . . . ?
C9 N1 C7 C6 179.8(5) . . . . ?
C10 N1 C7 C6 -5.7(7) . . . . ?
C6 C7 C8 C2 3.8(7) . . . . ?
N1 C7 C8 C2 -176.0(4) . . . . ?
C3 C2 C8 C7 -0.8(7) . . . . ?
C1 C2 C8 C7 179.1(4) . . . . ?
C7 N1 C9 O5 -5.2(9) . . . . ?
C10 N1 C9 O5 179.9(6) . . . . ?
C7 N1 C9 C12 175.6(5) . . . . ?
C10 N1 C9 C12 0.6(6) . . . . ?
C9 N1 C10 C11 0.2(6) . . . . ?
C7 N1 C10 C11 -175.1(4) . . . . ?
N1 C10 C11 C12 -1.1(6) . . . . ?
N1 C10 C11 C16 179.3(6) . . . . ?
C16 C11 C12 C13 -0.5(9) . . . . ?
C10 C11 C12 C13 179.8(5) . . . . ?
C16 C11 C12 C9 -178.8(5) . . . . ?
C10 C11 C12 C9 1.5(6) . . . . ?
O5 C9 C12 C11 179.4(6) . . . . ?
N1 C9 C12 C11 -1.4(6) . . . . ?
O5 C9 C12 C13 1.3(10) . . . . ?
N1 C9 C12 C13 -179.4(5) . . . . ?
C11 C12 C13 C14 1.1(9) . . . . ?
C9 C12 C13 C14 179.0(6) . . . . ?
C12 C13 C14 C15 -1.4(9) . . . . ?
C13 C14 C15 C16 1.1(10) . . . . ?
C12 C11 C16 C15 0.2(9) . . . . ?
C10 C11 C16 C15 179.9(6) . . . . ?
C14 C15 C16 C11 -0.6(9) . . . . ?
C21 N2 C17 C18 1.2(9) . . . . ?
Cd1 N2 C17 C18 -174.8(5) . . . . ?
N2 C17 C18 C19 -1.1(11) . . . . ?
C17 C18 C19 C20 1.2(10) . . . . ?
C17 C18 C19 C22 -177.9(7) . . . . ?
C18 C19 C20 C21 -1.5(10) . . . . ?
C22 C19 C20 C21 177.7(7) . . . . ?
C17 N2 C21 C20 -1.5(9) . . . . ?
Cd1 N2 C21 C20 174.5(5) . . . . ?
C19 C20 C21 N2 1.7(11) . . . . ?
C20 C19 C22 C23 99.3(11) . . . . ?
C18 C19 C22 C23 -81.6(11) . . . . ?
C19 C22 C23 C24 -172.7(7) . . . . ?
C22 C23 C24 C25 -58.8(10) . . . . ?
C23 C24 C25 C26 -70.1(8) . . . . ?
C23 C24 C25 C29 107.2(7) . . . . ?
C29 C25 C26 C27 -2.2(9) . . . . ?
C24 C25 C26 C27 175.3(5) . . . . ?
C28 N3 C27 C26 2.1(9) . . . . ?
Cd1 N3 C27 C26 -163.9(5) 1_556 . . . ?
C25 C26 C27 N3 -0.4(10) . . . . ?
C27 N3 C28 C29 -1.2(9) . . . . ?
Cd1 N3 C28 C29 164.8(5) 1_556 . . . ?
N3 C28 C29 C25 -1.4(9) . . . . ?
C26 C25 C29 C28 3.0(8) . . . . ?
C24 C25 C29 C28 -174.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.886
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.152
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-3
_database_code_depnum_ccdc_archive 'CCDC 1419209'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 Cd N2 O5'
_chemical_formula_sum            'C21 H13 Cd N2 O5'
_chemical_formula_weight         485.74

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.9520(3)
_cell_length_b                   12.9516(4)
_cell_length_c                   13.4675(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.847(4)
_cell_angle_gamma                90.00
_cell_volume                     1677.93(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2981
_cell_measurement_theta_min      2.9310
_cell_measurement_theta_max      28.1710

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964.0
_exptl_absorpt_coefficient_mu    1.342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5981
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0413
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2947
_reflns_number_gt                2534
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0237P)²+1.1540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2947
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.57991(3) 0.07139(2) 0.11307(2) 0.02460(11) Uani 1 1 d . . .
O1 O 0.7693(3) 0.4368(2) 0.3531(2) 0.0329(7) Uani 1 1 d . . .
O2 O 0.6637(3) 0.5856(2) 0.3484(2) 0.0425(8) Uani 1 1 d . . .
O3 O 0.1713(3) 0.5827(2) 0.3791(2) 0.0395(7) Uani 1 1 d . . .
O4 O 0.0881(3) 0.4431(2) 0.4317(2) 0.0322(6) Uani 1 1 d . . .
O5 O 0.5977(3) 0.1243(2) 0.2877(2) 0.0327(6) Uani 1 1 d . . .
N1 N 0.4191(3) 0.1598(2) 0.3649(2) 0.0287(8) Uani 1 1 d . . .
N2 N 0.5552(3) 0.2373(2) 0.0655(2) 0.0269(7) Uani 1 1 d . . .
C1 C 0.6638(4) 0.4892(3) 0.3526(3) 0.0274(9) Uani 1 1 d . . .
C2 C 0.1827(4) 0.4899(3) 0.4020(3) 0.0256(9) Uani 1 1 d . . .
C3 C 0.3058(4) 0.4316(3) 0.3871(3) 0.0275(9) Uani 1 1 d . . .
C4 C 0.4198(4) 0.4846(3) 0.3726(3) 0.0290(9) Uani 1 1 d . . .
H4 H 0.4187 0.5564 0.3708 0.035 Uiso 1 1 calc R . .
C5 C 0.5351(4) 0.4319(3) 0.3608(3) 0.0269(9) Uani 1 1 d . . .
C6 C 0.5362(4) 0.3241(3) 0.3602(3) 0.0295(9) Uani 1 1 d . . .
H6 H 0.6151 0.2890 0.3540 0.035 Uiso 1 1 calc R . .
C7 C 0.4202(4) 0.2692(3) 0.3689(3) 0.0279(9) Uani 1 1 d . . .
C8 C 0.3070(4) 0.3234(3) 0.3856(3) 0.0296(9) Uani 1 1 d . . .
H8 H 0.2310 0.2872 0.3959 0.036 Uiso 1 1 calc R . .
C9 C 0.3133(4) 0.1005(3) 0.3978(4) 0.0393(11) Uani 1 1 d . . .
H9A H 0.2210 0.1158 0.3552 0.047 Uiso 1 1 calc R . .
H9B H 0.3159 0.1149 0.4690 0.047 Uiso 1 1 calc R . .
C10 C 0.5038(4) 0.0968(3) 0.3269(3) 0.0294(9) Uani 1 1 d . . .
C11 C 0.4639(4) -0.0093(3) 0.3408(3) 0.0309(9) Uani 1 1 d . . .
C12 C 0.3531(4) -0.0092(3) 0.3842(3) 0.0352(10) Uani 1 1 d . . .
C13 C 0.2969(5) -0.1018(4) 0.4043(4) 0.0524(13) Uani 1 1 d . . .
H13 H 0.2209 -0.1024 0.4326 0.063 Uiso 1 1 calc R . .
C14 C 0.3531(6) -0.1928(3) 0.3825(4) 0.0529(13) Uani 1 1 d . . .
H14 H 0.3157 -0.2552 0.3967 0.063 Uiso 1 1 calc R . .
C15 C 0.4672(5) -0.1926(3) 0.3387(3) 0.0453(12) Uani 1 1 d . . .
H15 H 0.5057 -0.2546 0.3245 0.054 Uiso 1 1 calc R . .
C16 C 0.5217(5) -0.1001(3) 0.3169(3) 0.0381(10) Uani 1 1 d . . .
H16 H 0.5959 -0.0988 0.2867 0.046 Uiso 1 1 calc R . .
C17 C 0.6236(4) 0.3112(3) 0.1254(3) 0.0346(10) Uani 1 1 d . . .
H17 H 0.6867 0.2923 0.1864 0.041 Uiso 1 1 calc R . .
C18 C 0.4684(4) 0.2652(3) -0.0233(3) 0.0388(11) Uani 1 1 d . . .
H18 H 0.4206 0.2141 -0.0668 0.047 Uiso 1 1 calc R . .
C19 C 0.4468(5) 0.3664(3) -0.0529(3) 0.0411(11) Uani 1 1 d . . .
H19 H 0.3880 0.3826 -0.1166 0.049 Uiso 1 1 calc R . .
C20 C 0.6063(4) 0.4138(3) 0.1021(3) 0.0328(10) Uani 1 1 d . . .
H20 H 0.6575 0.4627 0.1467 0.039 Uiso 1 1 calc R . .
C21 C 0.5131(4) 0.4452(3) 0.0125(3) 0.0256(9) 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
Cd1 N2 2.237(3) . ?
Cd1 O1 2.269(2) 2_645 ?
Cd1 O4 2.325(3) 2_545 ?
Cd1 O5 2.412(3) . ?
Cd1 O4 2.472(3) 4_665 ?
Cd1 O2 2.477(3) 2_645 ?
Cd1 O3 2.533(3) 2_545 ?
Cd1 C1 2.692(4) 2_645 ?
O1 C1 1.248(4) . ?
O1 Cd1 2.269(2) 2_655 ?
O2 C1 1.250(4) . ?
O2 Cd1 2.477(3) 2_655 ?
O3 C2 1.239(4) . ?
O3 Cd1 2.533(3) 2 ?
O4 C2 1.267(4) . ?
O4 Cd1 2.325(3) 2 ?
O4 Cd1 2.472(3) 4_566 ?
O5 C10 1.237(4) . ?
N1 C10 1.364(5) . ?
N1 C7 1.418(5) . ?
N1 C9 1.460(5) . ?
N2 C17 1.322(5) . ?
N2 C18 1.333(5) . ?
C1 C5 1.509(5) . ?
C1 Cd1 2.692(4) 2_655 ?
C2 C3 1.496(5) . ?
C3 C4 1.383(5) . ?
C3 C8 1.401(5) . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C6 C7 1.387(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(5) . ?
C8 H8 0.9300 . ?
C9 C12 1.499(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.456(5) . ?
C11 C12 1.374(5) . ?
C11 C16 1.383(5) . ?
C12 C13 1.380(6) . ?
C13 C14 1.368(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.408(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C20 1.366(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.398(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C21 1.467(7) 3_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
N2 Cd1 O1 144.48(10) . 2_645 ?
N2 Cd1 O4 126.37(10) . 2_545 ?
O1 Cd1 O4 84.14(9) 2_645 2_545 ?
N2 Cd1 O5 88.94(10) . . ?
O1 Cd1 O5 98.19(9) 2_645 . ?
O4 Cd1 O5 108.91(9) 2_545 . ?
N2 Cd1 O4 79.60(10) . 4_665 ?
O1 Cd1 O4 87.29(9) 2_645 4_665 ?
O4 Cd1 O4 83.86(9) 2_545 4_665 ?
O5 Cd1 O4 166.48(9) . 4_665 ?
N2 Cd1 O2 91.17(10) . 2_645 ?
O1 Cd1 O2 54.70(9) 2_645 2_645 ?
O4 Cd1 O2 137.86(9) 2_545 2_645 ?
O5 Cd1 O2 87.72(9) . 2_645 ?
O4 Cd1 O2 85.39(9) 4_665 2_645 ?
N2 Cd1 O3 85.35(10) . 2_545 ?
O1 Cd1 O3 130.17(9) 2_645 2_545 ?
O4 Cd1 O3 53.15(9) 2_545 2_545 ?
O5 Cd1 O3 76.67(9) . 2_545 ?
O4 Cd1 O3 109.17(9) 4_665 2_545 ?
O2 Cd1 O3 164.05(10) 2_645 2_545 ?
N2 Cd1 C1 117.32(12) . 2_645 ?
O1 Cd1 C1 27.49(10) 2_645 2_645 ?
O4 Cd1 C1 110.42(11) 2_545 2_645 ?
O5 Cd1 C1 96.60(10) . 2_645 ?
O4 Cd1 C1 82.54(10) 4_665 2_645 ?
O2 Cd1 C1 27.59(10) 2_645 2_645 ?
O3 Cd1 C1 156.53(10) 2_545 2_645 ?
C1 O1 Cd1 95.5(2) . 2_655 ?
C1 O2 Cd1 85.8(2) . 2_655 ?
C2 O3 Cd1 87.8(2) . 2 ?
C2 O4 Cd1 96.9(2) . 2 ?
C2 O4 Cd1 124.3(2) . 4_566 ?
Cd1 O4 Cd1 96.14(9) 2 4_566 ?
C10 O5 Cd1 117.3(2) . . ?
C10 N1 C7 127.8(3) . . ?
C10 N1 C9 111.3(3) . . ?
C7 N1 C9 120.8(3) . . ?
C17 N2 C18 117.7(3) . . ?
C17 N2 Cd1 121.3(3) . . ?
C18 N2 Cd1 121.0(2) . . ?
O1 C1 O2 122.3(3) . . ?
O1 C1 C5 117.4(3) . . ?
O2 C1 C5 120.2(3) . . ?
O1 C1 Cd1 57.04(18) . 2_655 ?
O2 C1 Cd1 66.6(2) . 2_655 ?
C5 C1 Cd1 165.2(3) . 2_655 ?
O3 C2 O4 120.9(3) . . ?
O3 C2 C3 118.8(3) . . ?
O4 C2 C3 120.1(3) . . ?
C4 C3 C8 119.0(3) . . ?
C4 C3 C2 119.9(3) . . ?
C8 C3 C2 121.1(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C1 120.8(3) . . ?
C6 C5 C1 118.9(3) . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 N1 120.5(3) . . ?
C8 C7 N1 120.7(3) . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N1 C9 C12 103.1(3) . . ?
N1 C9 H9A 111.1 . . ?
C12 C9 H9A 111.1 . . ?
N1 C9 H9B 111.1 . . ?
C12 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
O5 C10 N1 126.5(4) . . ?
O5 C10 C11 126.0(4) . . ?
N1 C10 C11 107.5(3) . . ?
C12 C11 C16 121.8(4) . . ?
C12 C11 C10 109.2(4) . . ?
C16 C11 C10 129.0(4) . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 C9 108.6(4) . . ?
C13 C12 C9 131.9(4) . . ?
C14 C13 C12 119.9(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.4(4) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C11 118.7(4) . . ?
C15 C16 H16 120.6 . . ?
C11 C16 H16 120.6 . . ?
N2 C17 C20 123.3(4) . . ?
N2 C17 H17 118.3 . . ?
C20 C17 H17 118.3 . . ?
N2 C18 C19 122.5(4) . . ?
N2 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C21 120.0(4) . . ?
C18 C19 H19 120.0 . . ?
C21 C19 H19 120.0 . . ?
C17 C20 C21 120.2(4) . . ?
C17 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C19 116.0(3) . . ?
C20 C21 C21 121.7(4) . 3_665 ?
C19 C21 C21 122.3(4) . 3_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
N2 Cd1 O5 C10 114.4(3) . . . . ?
O1 Cd1 O5 C10 -100.5(3) 2_645 . . . ?
O4 Cd1 O5 C10 -14.0(3) 2_545 . . . ?
O4 Cd1 O5 C10 146.2(4) 4_665 . . . ?
O2 Cd1 O5 C10 -154.4(3) 2_645 . . . ?
O3 Cd1 O5 C10 28.9(3) 2_545 . . . ?
C1 Cd1 O5 C10 -128.2(3) 2_645 . . . ?
O1 Cd1 N2 C17 -66.3(4) 2_645 . . . ?
O4 Cd1 N2 C17 149.3(3) 2_545 . . . ?
O5 Cd1 N2 C17 36.4(3) . . . . ?
O4 Cd1 N2 C17 -136.4(3) 4_665 . . . ?
O2 Cd1 N2 C17 -51.3(3) 2_645 . . . ?
O3 Cd1 N2 C17 113.1(3) 2_545 . . . ?
C1 Cd1 N2 C17 -60.5(3) 2_645 . . . ?
O1 Cd1 N2 C18 115.2(3) 2_645 . . . ?
O4 Cd1 N2 C18 -29.2(4) 2_545 . . . ?
O5 Cd1 N2 C18 -142.1(3) . . . . ?
O4 Cd1 N2 C18 45.1(3) 4_665 . . . ?
O2 Cd1 N2 C18 130.2(3) 2_645 . . . ?
O3 Cd1 N2 C18 -65.4(3) 2_545 . . . ?
C1 Cd1 N2 C18 121.0(3) 2_645 . . . ?
Cd1 O1 C1 O2 14.0(4) 2_655 . . . ?
Cd1 O1 C1 C5 -164.1(3) 2_655 . . . ?
Cd1 O2 C1 O1 -12.8(4) 2_655 . . . ?
Cd1 O2 C1 C5 165.2(3) 2_655 . . . ?
Cd1 O3 C2 O4 -10.8(3) 2 . . . ?
Cd1 O3 C2 C3 165.1(3) 2 . . . ?
Cd1 O4 C2 O3 11.9(4) 2 . . . ?
Cd1 O4 C2 O3 -90.4(4) 4_566 . . . ?
Cd1 O4 C2 C3 -163.9(3) 2 . . . ?
Cd1 O4 C2 C3 93.8(4) 4_566 . . . ?
O3 C2 C3 C4 15.6(5) . . . . ?
O4 C2 C3 C4 -168.5(3) . . . . ?
O3 C2 C3 C8 -163.2(4) . . . . ?
O4 C2 C3 C8 12.7(5) . . . . ?
C8 C3 C4 C5 -2.4(6) . . . . ?
C2 C3 C4 C5 178.7(3) . . . . ?
C3 C4 C5 C6 1.9(6) . . . . ?
C3 C4 C5 C1 -175.6(3) . . . . ?
O1 C1 C5 C4 172.5(3) . . . . ?
O2 C1 C5 C4 -5.6(5) . . . . ?
Cd1 C1 C5 C4 108.3(10) 2_655 . . . ?
O1 C1 C5 C6 -5.0(5) . . . . ?
O2 C1 C5 C6 176.9(4) . . . . ?
Cd1 C1 C5 C6 -69.2(11) 2_655 . . . ?
C4 C5 C6 C7 1.6(6) . . . . ?
C1 C5 C6 C7 179.2(3) . . . . ?
C5 C6 C7 C8 -4.6(5) . . . . ?
C5 C6 C7 N1 177.9(3) . . . . ?
C10 N1 C7 C6 -18.8(6) . . . . ?
C9 N1 C7 C6 165.4(4) . . . . ?
C10 N1 C7 C8 163.7(4) . . . . ?
C9 N1 C7 C8 -12.2(5) . . . . ?
C6 C7 C8 C3 4.1(6) . . . . ?
N1 C7 C8 C3 -178.3(3) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
C2 C3 C8 C7 178.2(3) . . . . ?
C10 N1 C9 C12 5.3(4) . . . . ?
C7 N1 C9 C12 -178.2(3) . . . . ?
Cd1 O5 C10 N1 -120.7(4) . . . . ?
Cd1 O5 C10 C11 59.4(5) . . . . ?
C7 N1 C10 O5 -0.6(6) . . . . ?
C9 N1 C10 O5 175.5(4) . . . . ?
C7 N1 C10 C11 179.3(3) . . . . ?
C9 N1 C10 C11 -4.5(4) . . . . ?
O5 C10 C11 C12 -178.3(4) . . . . ?
N1 C10 C11 C12 1.7(4) . . . . ?
O5 C10 C11 C16 1.8(7) . . . . ?
N1 C10 C11 C16 -178.2(4) . . . . ?
C16 C11 C12 C13 -0.3(6) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C16 C11 C12 C9 -178.5(4) . . . . ?
C10 C11 C12 C9 1.6(5) . . . . ?
N1 C9 C12 C11 -4.1(5) . . . . ?
N1 C9 C12 C13 178.1(5) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C9 C12 C13 C14 178.7(5) . . . . ?
C12 C13 C14 C15 -0.7(8) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C11 1.3(7) . . . . ?
C12 C11 C16 C15 -0.8(6) . . . . ?
C10 C11 C16 C15 179.0(4) . . . . ?
C18 N2 C17 C20 2.1(6) . . . . ?
Cd1 N2 C17 C20 -176.4(3) . . . . ?
C17 N2 C18 C19 -1.1(6) . . . . ?
Cd1 N2 C18 C19 177.5(3) . . . . ?
N2 C18 C19 C21 -2.4(7) . . . . ?
N2 C17 C20 C21 0.4(7) . . . . ?
C17 C20 C21 C19 -3.7(6) . . . . ?
C17 C20 C21 C21 176.9(5) . . . 3_665 ?
C18 C19 C21 C20 4.6(6) . . . . ?
C18 C19 C21 C21 -176.0(5) . . . 3_665 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-4
_database_code_depnum_ccdc_archive 'CCDC 1419210'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H13 N2 O5 Zn'
_chemical_formula_sum            'C21 H13 N2 O5 Zn'
_chemical_formula_weight         438.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   24.0555(9)
_cell_length_b                   7.7920(3)
_cell_length_c                   18.1219(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.783(3)
_cell_angle_gamma                90.00
_cell_volume                     3336.8(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2304
_cell_measurement_theta_min      2.7430
_cell_measurement_theta_max      28.0980

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.67
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784.0
_exptl_absorpt_coefficient_mu    1.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.665
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5778
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0396
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2929
_reflns_number_gt                2436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0323P)²+1.7320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2929
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.235970(11) -0.21124(4) 0.283466(16) 0.02226(12) Uani 1 1 d . . .
O1 O 0.26280(7) 0.0243(2) 0.31734(10) 0.0275(4) Uani 1 1 d . . .
O2 O 0.22722(8) 0.2855(2) 0.30702(10) 0.0294(4) Uani 1 1 d . . .
O3 O 0.28832(8) -0.1591(3) 0.59803(12) 0.0465(6) Uani 1 1 d . . .
O4 O 0.21328(8) -0.1314(3) 0.64985(10) 0.0355(5) Uani 1 1 d . . .
O5 O 0.04297(9) 0.2774(3) 0.34186(11) 0.0458(6) Uani 1 1 d . . .
N1 N 0.14824(8) -0.2044(3) 0.25493(12) 0.0241(5) Uani 1 1 d . . .
N2 N 0.07285(9) 0.2078(3) 0.46804(13) 0.0318(6) Uani 1 1 d . . .
C1 C 0.23479(10) 0.1450(4) 0.34026(14) 0.0213(6) Uani 1 1 d . . .
C2 C 0.20904(10) 0.1185(3) 0.40836(14) 0.0236(6) Uani 1 1 d . . .
C3 C 0.23677(11) 0.0243(4) 0.46919(15) 0.0275(6) Uani 1 1 d . . .
H3 H 0.2721 -0.0232 0.4683 0.033 Uiso 1 1 calc R . .
C4 C 0.21163(11) 0.0013(3) 0.53132(15) 0.0256(6) Uani 1 1 d . . .
C5 C 0.15778(11) 0.0657(4) 0.53065(15) 0.0289(7) Uani 1 1 d . . .
H5 H 0.1407 0.0489 0.5720 0.035 Uiso 1 1 calc R . .
C6 C 0.12920(11) 0.1551(4) 0.46877(15) 0.0276(6) Uani 1 1 d . . .
C7 C 0.15598(11) 0.1879(4) 0.40891(15) 0.0283(7) Uani 1 1 d . . .
H7 H 0.1385 0.2561 0.3692 0.034 Uiso 1 1 calc R . .
C8 C 0.24040(12) -0.1010(4) 0.59711(15) 0.0311(7) Uani 1 1 d . . .
C9 C 0.03456(12) 0.2618(4) 0.40609(17) 0.0319(7) Uani 1 1 d . . .
C10 C 0.04782(12) 0.1972(4) 0.53514(16) 0.0356(7) Uani 1 1 d . . .
H10A H 0.0678 0.2700 0.5749 0.043 Uiso 1 1 calc R . .
H10B H 0.0479 0.0802 0.5534 0.043 Uiso 1 1 calc R . .
C11 C -0.01092(11) 0.2597(4) 0.50790(17) 0.0347(7) Uani 1 1 d . . .
C12 C -0.01838(12) 0.2960(4) 0.43258(17) 0.0323(7) Uani 1 1 d . . .
C13 C -0.06955(12) 0.3547(4) 0.39232(18) 0.0428(8) Uani 1 1 d . . .
H13 H -0.0743 0.3761 0.3410 0.051 Uiso 1 1 calc R . .
C14 C -0.11309(13) 0.3803(5) 0.4308(2) 0.0517(9) Uani 1 1 d . . .
H14 H -0.1477 0.4216 0.4054 0.062 Uiso 1 1 calc R . .
C15 C -0.10599(13) 0.3454(5) 0.5065(2) 0.0553(10) Uani 1 1 d . . .
H15 H -0.1358 0.3646 0.5316 0.066 Uiso 1 1 calc R . .
C16 C -0.05556(13) 0.2828(5) 0.54551(19) 0.0505(9) Uani 1 1 d . . .
H16 H -0.0514 0.2562 0.5963 0.061 Uiso 1 1 calc R . .
C17 C 0.11761(10) -0.0621(4) 0.23822(15) 0.0268(6) Uani 1 1 d . . .
H17 H 0.1360 0.0378 0.2280 0.032 Uiso 1 1 calc R . .
C18 C 0.05967(10) -0.0564(4) 0.23536(15) 0.0278(6) Uani 1 1 d . . .
H18 H 0.0400 0.0459 0.2239 0.033 Uiso 1 1 calc R . .
C19 C 0.03108(10) -0.2039(4) 0.24969(14) 0.0229(6) Uani 1 1 d . . .
C20 C 0.06283(10) -0.3532(4) 0.26417(15) 0.0265(6) Uani 1 1 d . . .
H20 H 0.0452 -0.4561 0.2718 0.032 Uiso 1 1 calc R . .
C21 C 0.12047(11) -0.3485(4) 0.26713(15) 0.0284(6) Uani 1 1 d . . .
H21 H 0.1411 -0.4493 0.2780 0.034 Uiso 1 1 calc R . .


_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 O4 1.9754(19) 7_546 ?
Zn1 O1 2.0035(18) . ?
Zn1 O2 2.0043(18) 4_545 ?
Zn1 N1 2.077(2) . ?
Zn1 O3 2.538(2) 7_546 ?
Zn1 C8 2.586(3) 7_546 ?
O1 C1 1.271(3) . ?
O2 C1 1.246(3) . ?
O2 Zn1 2.0043(18) 4 ?
O3 C8 1.236(3) . ?
O3 Zn1 2.538(2) 7_546 ?
O4 C8 1.276(3) . ?
O4 Zn1 1.9754(19) 7_546 ?
O5 C9 1.224(3) . ?
N1 C17 1.335(3) . ?
N1 C21 1.346(3) . ?
N2 C9 1.378(4) . ?
N2 C6 1.414(3) . ?
N2 C10 1.457(3) . ?
C1 C2 1.495(3) . ?
C2 C3 1.387(4) . ?
C2 C7 1.388(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 C8 1.492(4) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.385(4) . ?
C7 H7 0.9300 . ?
C8 Zn1 2.586(3) 7_546 ?
C9 C12 1.467(4) . ?
C10 C11 1.489(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.372(4) . ?
C11 C16 1.387(4) . ?
C12 C13 1.386(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.386(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.389(4) . ?
C19 C19 1.497(5) 2 ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?

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 Zn1 O1 104.74(8) 7_546 . ?
O4 Zn1 O2 100.11(8) 7_546 4_545 ?
O1 Zn1 O2 95.51(7) . 4_545 ?
O4 Zn1 N1 130.61(8) 7_546 . ?
O1 Zn1 N1 107.87(8) . . ?
O2 Zn1 N1 112.36(8) 4_545 . ?
O4 Zn1 O3 56.57(7) 7_546 7_546 ?
O1 Zn1 O3 102.55(7) . 7_546 ?
O2 Zn1 O3 153.38(7) 4_545 7_546 ?
N1 Zn1 O3 80.61(8) . 7_546 ?
O4 Zn1 C8 28.70(8) 7_546 7_546 ?
O1 Zn1 C8 104.72(8) . 7_546 ?
O2 Zn1 C8 128.02(9) 4_545 7_546 ?
N1 Zn1 C8 106.07(9) . 7_546 ?
O3 Zn1 C8 27.89(7) 7_546 7_546 ?
C1 O1 Zn1 128.17(16) . . ?
C1 O2 Zn1 111.08(16) . 4 ?
C8 O3 Zn1 78.20(17) . 7_546 ?
C8 O4 Zn1 103.26(17) . 7_546 ?
C17 N1 C21 117.4(2) . . ?
C17 N1 Zn1 124.73(18) . . ?
C21 N1 Zn1 116.76(18) . . ?
C9 N2 C6 126.1(2) . . ?
C9 N2 C10 112.3(2) . . ?
C6 N2 C10 121.4(2) . . ?
O2 C1 O1 122.0(2) . . ?
O2 C1 C2 118.4(2) . . ?
O1 C1 C2 119.6(2) . . ?
C3 C2 C7 120.4(2) . . ?
C3 C2 C1 121.2(2) . . ?
C7 C2 C1 118.4(2) . . ?
C4 C3 C2 119.7(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 C8 120.7(2) . . ?
C5 C4 C8 119.5(2) . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.5(2) . . ?
C7 C6 N2 121.6(2) . . ?
C5 C6 N2 118.8(2) . . ?
C6 C7 C2 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
O3 C8 O4 121.9(3) . . ?
O3 C8 C4 119.9(3) . . ?
O4 C8 C4 118.2(2) . . ?
O3 C8 Zn1 73.91(17) . 7_546 ?
O4 C8 Zn1 48.03(13) . 7_546 ?
C4 C8 Zn1 165.3(2) . 7_546 ?
O5 C9 N2 126.9(3) . . ?
O5 C9 C12 127.0(3) . . ?
N2 C9 C12 106.1(2) . . ?
N2 C10 C11 102.7(2) . . ?
N2 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
N2 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C12 C11 C16 119.5(3) . . ?
C12 C11 C10 109.7(2) . . ?
C16 C11 C10 130.8(3) . . ?
C11 C12 C13 122.0(3) . . ?
C11 C12 C9 109.2(2) . . ?
C13 C12 C9 128.9(3) . . ?
C14 C13 C12 117.8(3) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 118.9(3) . . ?
C15 C16 H16 120.5 . . ?
C11 C16 H16 120.5 . . ?
N1 C17 C18 122.9(2) . . ?
N1 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 117.0(2) . . ?
C20 C19 C19 120.86(15) . 2 ?
C18 C19 C19 122.11(16) . 2 ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N1 C21 C20 122.9(3) . . ?
N1 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?

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
O4 Zn1 O1 C1 -122.3(2) 7_546 . . . ?
O2 Zn1 O1 C1 135.7(2) 4_545 . . . ?
N1 Zn1 O1 C1 20.0(2) . . . . ?
O3 Zn1 O1 C1 -64.0(2) 7_546 . . . ?
C8 Zn1 O1 C1 -92.6(2) 7_546 . . . ?
O4 Zn1 N1 C17 149.14(19) 7_546 . . . ?
O1 Zn1 N1 C17 20.2(2) . . . . ?
O2 Zn1 N1 C17 -83.8(2) 4_545 . . . ?
O3 Zn1 N1 C17 120.5(2) 7_546 . . . ?
C8 Zn1 N1 C17 132.0(2) 7_546 . . . ?
O4 Zn1 N1 C21 -18.6(2) 7_546 . . . ?
O1 Zn1 N1 C21 -147.56(19) . . . . ?
O2 Zn1 N1 C21 108.4(2) 4_545 . . . ?
O3 Zn1 N1 C21 -47.3(2) 7_546 . . . ?
C8 Zn1 N1 C21 -35.8(2) 7_546 . . . ?
Zn1 O2 C1 O1 0.2(3) 4 . . . ?
Zn1 O2 C1 C2 -178.66(17) 4 . . . ?
Zn1 O1 C1 O2 -118.6(2) . . . . ?
Zn1 O1 C1 C2 60.3(3) . . . . ?
O2 C1 C2 C3 -143.9(3) . . . . ?
O1 C1 C2 C3 37.2(4) . . . . ?
O2 C1 C2 C7 37.3(4) . . . . ?
O1 C1 C2 C7 -141.7(3) . . . . ?
C7 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 3.0(4) . . . . ?
C2 C3 C4 C8 179.4(3) . . . . ?
C3 C4 C5 C6 -0.9(4) . . . . ?
C8 C4 C5 C6 -177.3(3) . . . . ?
C4 C5 C6 C7 -3.4(4) . . . . ?
C4 C5 C6 N2 175.4(3) . . . . ?
C9 N2 C6 C7 14.4(5) . . . . ?
C10 N2 C6 C7 -170.3(3) . . . . ?
C9 N2 C6 C5 -164.5(3) . . . . ?
C10 N2 C6 C5 10.8(4) . . . . ?
C5 C6 C7 C2 5.6(4) . . . . ?
N2 C6 C7 C2 -173.2(3) . . . . ?
C3 C2 C7 C6 -3.5(4) . . . . ?
C1 C2 C7 C6 175.3(3) . . . . ?
Zn1 O3 C8 O4 2.6(3) 7_546 . . . ?
Zn1 O3 C8 C4 -174.6(3) 7_546 . . . ?
Zn1 O4 C8 O3 -3.4(3) 7_546 . . . ?
Zn1 O4 C8 C4 173.8(2) 7_546 . . . ?
C3 C4 C8 O3 3.5(4) . . . . ?
C5 C4 C8 O3 179.9(3) . . . . ?
C3 C4 C8 O4 -173.8(3) . . . . ?
C5 C4 C8 O4 2.6(4) . . . . ?
C3 C4 C8 Zn1 -155.4(7) . . . 7_546 ?
C5 C4 C8 Zn1 20.9(9) . . . 7_546 ?
C6 N2 C9 O5 -1.9(5) . . . . ?
C10 N2 C9 O5 -177.5(3) . . . . ?
C6 N2 C9 C12 177.8(3) . . . . ?
C10 N2 C9 C12 2.2(3) . . . . ?
C9 N2 C10 C11 -2.5(3) . . . . ?
C6 N2 C10 C11 -178.4(3) . . . . ?
N2 C10 C11 C12 1.8(3) . . . . ?
N2 C10 C11 C16 -178.8(3) . . . . ?
C16 C11 C12 C13 -0.3(5) . . . . ?
C10 C11 C12 C13 179.2(3) . . . . ?
C16 C11 C12 C9 179.9(3) . . . . ?
C10 C11 C12 C9 -0.6(3) . . . . ?
O5 C9 C12 C11 178.8(3) . . . . ?
N2 C9 C12 C11 -0.9(3) . . . . ?
O5 C9 C12 C13 -1.0(5) . . . . ?
N2 C9 C12 C13 179.3(3) . . . . ?
C11 C12 C13 C14 1.6(5) . . . . ?
C9 C12 C13 C14 -178.6(3) . . . . ?
C12 C13 C14 C15 -1.2(5) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C14 C15 C16 C11 1.9(6) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
C21 N1 C17 C18 2.1(4) . . . . ?
Zn1 N1 C17 C18 -165.6(2) . . . . ?
N1 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C17 C18 C19 C19 177.6(3) . . . 2 ?
C18 C19 C20 C21 2.9(4) . . . . ?
C19 C19 C20 C21 -176.7(3) 2 . . . ?
C17 N1 C21 C20 -1.0(4) . . . . ?
Zn1 N1 C21 C20 167.6(2) . . . . ?
C19 C20 C21 N1 -1.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-5
_database_code_depnum_ccdc_archive 'CCDC 1419211'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88 H56 N8 O22 Zn4, 2(H2O)'
_chemical_formula_sum            'C88 H60 N8 O24 Zn4'
_chemical_formula_weight         1870.97

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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 0.500 0.000 0.000 1229 141 ' '
2 0.546 0.167 0.432 7 1 ' '
3 1.000 0.500 0.500 1228 141 ' '
4 0.046 0.333 0.932 7 1 ' '
5 0.954 0.667 0.068 7 1 ' '
6 0.454 0.833 0.568 7 1 ' '
_platon_squeeze_details          
;
;

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

_cell_length_a                   22.120(6)
_cell_length_b                   17.647(4)
_cell_length_c                   25.391(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.171(4)
_cell_angle_gamma                90.00
_cell_volume                     9834(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    20226
_cell_measurement_theta_min      2.2479
_cell_measurement_theta_max      27.5594

_exptl_crystal_description       piece
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6396
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_process_details   crystalclear

_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         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            61098
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17315
_reflns_number_gt                12927
_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)+(0.1704P)²+19.4899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17315
_refine_ls_number_parameters     1107
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2777
_refine_ls_wR_factor_gt          0.2501
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.005
_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 0.16139(2) 0.05408(3) 0.51743(2) 0.02980(18) Uani 1 1 d . . .
Zn2 Zn 0.27259(3) 0.64457(3) 0.58567(2) 0.03248(19) Uani 1 1 d . . .
Zn3 Zn 0.33354(3) 0.55973(3) 0.47857(2) 0.03284(19) Uani 1 1 d . . .
Zn4 Zn 0.23054(3) 0.14915(3) 0.41187(2) 0.03538(19) Uani 1 1 d . . .
O6 O 0.1940(2) 0.1464(2) 0.54972(15) 0.0504(10) Uani 1 1 d . . .
O8 O 0.2438(2) 0.5406(2) 0.56918(18) 0.0557(11) Uani 1 1 d . . .
O16 O 0.38758(17) 0.4999(2) 0.43931(14) 0.0439(9) Uani 1 1 d . . .
O7 O 0.2227(2) 0.2088(2) 0.48029(15) 0.0500(10) Uani 1 1 d . . .
C35 C 0.2899(3) 0.8576(3) 0.4795(2) 0.0427(13) Uani 1 1 d . . .
H35 H 0.2518 0.8471 0.4896 0.051 Uiso 1 1 calc R . .
C24 C 0.2288(3) 0.4054(3) 0.6208(2) 0.0455(13) Uani 1 1 d . . .
H24 H 0.2319 0.4495 0.6411 0.055 Uiso 1 1 calc R . .
O4 O 0.10791(17) -0.0046(2) 0.55587(14) 0.0443(9) Uani 1 1 d . . .
C34 C 0.2610(3) 0.9943(3) 0.4689(2) 0.0422(12) Uani 1 1 d . . .
O12 O 0.3463(3) 0.6691(2) 0.4684(2) 0.0768(16) Uani 1 1 d . . .
C17 C 0.2106(2) 0.2047(3) 0.5268(2) 0.0401(12) Uani 1 1 d . . .
C19 C 0.2390(2) 0.4078(3) 0.5684(2) 0.0384(11) Uani 1 1 d . . .
C21 C 0.2181(2) 0.2752(3) 0.5602(2) 0.0387(11) Uani 1 1 d . . .
N1 N 0.02393(19) -0.0999(3) 0.76244(17) 0.0399(10) Uani 1 1 d . . .
C3 C 0.0091(2) -0.0577(3) 0.5987(2) 0.0369(11) Uani 1 1 d . . .
H3 H 0.0055 -0.0484 0.5623 0.044 Uiso 1 1 calc R . .
C22 C 0.2075(3) 0.2729(3) 0.6125(2) 0.0433(12) Uani 1 1 d . . .
H22 H 0.1959 0.2277 0.6271 0.052 Uiso 1 1 calc R . .
O11 O 0.27784(18) 0.7083(2) 0.51937(15) 0.0467(9) Uani 1 1 d . . .
C20 C 0.2344(2) 0.3429(3) 0.5377(2) 0.0389(12) Uani 1 1 d . . .
H20 H 0.2421 0.3445 0.5025 0.047 Uiso 1 1 calc R . .
N4 N 0.4731(2) 0.3904(3) 0.23732(16) 0.0423(11) Uani 1 1 d . . .
C36 C 0.3323(3) 0.8004(3) 0.4767(2) 0.0476(13) Uani 1 1 d . . .
C4 C 0.0631(2) -0.0435(3) 0.6300(2) 0.0372(11) Uani 1 1 d . . .
C18 C 0.2569(2) 0.4822(3) 0.5459(2) 0.0388(12) Uani 1 1 d . . .
C56 C 0.5316(2) 0.3931(3) 0.3242(2) 0.0367(11) Uani 1 1 d . . .
H56 H 0.5649 0.3735 0.3095 0.044 Uiso 1 1 calc R . .
O3 O 0.1612(2) 0.0143(3) 0.63412(17) 0.0691(14) Uani 1 1 d . . .
C5 C 0.1161(3) -0.0083(3) 0.6062(2) 0.0436(13) Uani 1 1 d . . .
N7 N 0.2522(3) 0.1096(3) 0.3357(2) 0.0606(15) Uani 1 1 d . . .
C33 C 0.3168(3) 0.7198(3) 0.4885(2) 0.0494(14) Uani 1 1 d . . .
N5 N 0.2630(2) 0.6323(3) 0.66896(18) 0.0458(11) Uani 1 1 d . . .
C23 C 0.2141(3) 0.3376(3) 0.6435(2) 0.0463(13) Uani 1 1 d . . .
C40 C 0.3057(3) 0.9315(3) 0.4667(2) 0.0465(13) Uani 1 1 d . . .
C8 C -0.0348(2) -0.0999(3) 0.6759(2) 0.0365(11) Uani 1 1 d . . .
H8 H -0.0680 -0.1187 0.6909 0.044 Uiso 1 1 calc R . .
O9 O 0.2842(2) 0.4794(2) 0.50588(17) 0.0546(11) Uani 1 1 d . . .
C73 C 0.2125(3) 0.6653(3) 0.6835(2) 0.0516(15) Uani 1 1 d . . .
C1 C -0.0997(2) -0.0970(3) 0.58742(19) 0.0344(11) Uani 1 1 d . . .
N2 N 0.2058(2) 0.3354(3) 0.69799(18) 0.0509(12) Uani 1 1 d . . .
C2 C -0.0395(2) -0.0857(3) 0.62115(19) 0.0347(11) Uani 1 1 d . . .
C39 C 0.3625(3) 0.9474(3) 0.4515(3) 0.0586(16) Uani 1 1 d . . .
H39 H 0.3726 0.9966 0.4428 0.070 Uiso 1 1 calc R . .
C6 C 0.0686(2) -0.0579(3) 0.6842(2) 0.0402(12) Uani 1 1 d . . .
H6 H 0.1055 -0.0487 0.7051 0.048 Uiso 1 1 calc R . .
C84 C 0.3059(4) 0.1346(5) 0.3233(3) 0.080(3) Uani 1 1 d . . .
C50 C 0.5987(2) 0.4026(3) 0.41208(19) 0.0345(11) Uani 1 1 d . . .
N6 N 0.1894(2) 0.7006(3) 0.5929(2) 0.0541(13) Uani 1 1 d . . .
C7 C 0.0196(2) -0.0859(3) 0.7074(2) 0.0362(11) Uani 1 1 d . . .
O5 O 0.12365(19) -0.0661(3) 0.79164(17) 0.0635(13) Uani 1 1 d . . .
C52 C 0.4884(2) 0.4394(3) 0.4007(2) 0.0352(11) Uani 1 1 d . . .
H52 H 0.4925 0.4526 0.4364 0.042 Uiso 1 1 calc R . .
O17 O 0.3300(2) 0.4848(4) 0.36331(19) 0.098(2) Uani 1 1 d . . .
C55 C 0.4776(2) 0.4043(3) 0.29229(19) 0.0379(12) Uani 1 1 d . . .
C54 C 0.4271(3) 0.4305(3) 0.3154(2) 0.0431(13) Uani 1 1 d . . .
H54 H 0.3896 0.4360 0.2948 0.052 Uiso 1 1 calc R . .
N8 N 0.3203(2) 0.1955(3) 0.40717(19) 0.0505(12) Uani 1 1 d . . .
C11 C -0.0062(3) -0.1277(3) 0.8446(2) 0.0402(12) Uani 1 1 d . . .
O20 O 0.3736(2) 0.4283(3) 0.20865(17) 0.0709(15) Uani 1 1 d . . .
C81 C 0.3429(3) 0.1798(4) 0.3626(3) 0.067(2) Uani 1 1 d . . .
C60 C 0.4429(3) 0.3902(3) 0.1478(2) 0.0444(13) Uani 1 1 d . . .
C28 C 0.1701(3) 0.3141(3) 0.7763(2) 0.0565(16) Uani 1 1 d . . .
C53 C 0.4331(2) 0.4483(3) 0.3692(2) 0.0404(12) Uani 1 1 d . . .
C10 C 0.0740(2) -0.0887(3) 0.7999(2) 0.0424(13) Uani 1 1 d . . .
C25 C 0.1599(3) 0.3008(3) 0.7189(2) 0.0565(16) Uani 1 1 d . . .
O10 O 0.1171(3) 0.2683(4) 0.6935(2) 0.099(2) Uani 1 1 d . . .
C76 C 0.2994(3) 0.5959(4) 0.7056(3) 0.0612(17) Uani 1 1 d . . .
H76 H 0.3337 0.5719 0.6957 0.073 Uiso 1 1 calc R . .
C49 C 0.3786(3) 0.4805(4) 0.3917(2) 0.0456(14) Uani 1 1 d . . .
C27 C 0.2214(4) 0.3552(4) 0.7878(3) 0.0658(18) Uani 1 1 d . . .
C69 C 0.1728(3) 0.7005(3) 0.6420(3) 0.0581(17) Uani 1 1 d . . .
C57 C 0.4233(3) 0.4054(4) 0.2002(2) 0.0468(14) Uani 1 1 d . . .
C51 C 0.5377(2) 0.4107(3) 0.37850(19) 0.0332(10) Uani 1 1 d . . .
C37 C 0.3887(3) 0.8159(4) 0.4604(3) 0.0607(17) Uani 1 1 d . . .
H37 H 0.4158 0.7766 0.4570 0.073 Uiso 1 1 calc R . .
C61 C 0.4106(3) 0.4004(3) 0.0980(2) 0.0503(14) Uani 1 1 d . . .
H61 H 0.3701 0.4157 0.0941 0.060 Uiso 1 1 calc R . .
C16 C 0.0544(3) -0.1069(3) 0.8516(2) 0.0400(12) Uani 1 1 d . . .
C12 C -0.0361(3) -0.1419(4) 0.8880(2) 0.0482(14) Uani 1 1 d . . .
H12 H -0.0769 -0.1559 0.8839 0.058 Uiso 1 1 calc R . .
C26 C 0.2480(4) 0.3753(5) 0.7381(3) 0.074(2) Uani 1 1 d . . .
H26A H 0.2475 0.4296 0.7321 0.089 Uiso 1 1 calc R . .
H26B H 0.2894 0.3567 0.7390 0.089 Uiso 1 1 calc R . .
C29 C 0.1393(4) 0.2910(4) 0.8170(3) 0.082(2) Uani 1 1 d . . .
H29 H 0.1040 0.2623 0.8097 0.098 Uiso 1 1 calc R . .
C58 C 0.5257(3) 0.3653(4) 0.2123(2) 0.0466(14) Uani 1 1 d . . .
H58A H 0.5380 0.3145 0.2236 0.056 Uiso 1 1 calc R . .
H58B H 0.5599 0.3995 0.2206 0.056 Uiso 1 1 calc R . .
C59 C 0.5029(3) 0.3672(3) 0.1549(2) 0.0442(13) Uani 1 1 d . . .
C75 C 0.2890(4) 0.5916(6) 0.7586(3) 0.087(3) Uani 1 1 d . . .
H75 H 0.3163 0.5660 0.7832 0.104 Uiso 1 1 calc R . .
C38 C 0.4045(3) 0.8885(4) 0.4495(3) 0.0611(17) Uani 1 1 d . . .
C64 C 0.5335(3) 0.3523(4) 0.1111(2) 0.0550(16) Uani 1 1 d . . .
H64 H 0.5738 0.3361 0.1152 0.066 Uiso 1 1 calc R . .
C68 C 0.1184(4) 0.7331(5) 0.6538(4) 0.095(3) Uani 1 1 d . . .
C9 C -0.0295(2) -0.1256(4) 0.7871(2) 0.0436(13) Uani 1 1 d . . .
H9A H -0.0428 -0.1754 0.7743 0.052 Uiso 1 1 calc R . .
H9B H -0.0631 -0.0903 0.7801 0.052 Uiso 1 1 calc R . .
C14 C 0.0578(3) -0.1146(4) 0.9446(2) 0.0529(15) Uani 1 1 d . . .
H14 H 0.0788 -0.1101 0.9785 0.063 Uiso 1 1 calc R . .
C77 C 0.3540(3) 0.2366(4) 0.4427(3) 0.0648(19) Uani 1 1 d . . .
H77 H 0.3387 0.2480 0.4743 0.078 Uiso 1 1 calc R . .
C30 C 0.1598(6) 0.3097(5) 0.8676(3) 0.099(3) Uani 1 1 d . . .
H30 H 0.1389 0.2929 0.8951 0.119 Uiso 1 1 calc R . .
C63 C 0.5009(4) 0.3631(4) 0.0608(2) 0.0585(17) Uani 1 1 d . . .
H63 H 0.5200 0.3539 0.0308 0.070 Uiso 1 1 calc R . .
C88 C 0.2178(4) 0.0679(5) 0.3008(3) 0.085(3) Uani 1 1 d . . .
H88 H 0.1802 0.0513 0.3090 0.101 Uiso 1 1 calc R . .
C15 C 0.0875(3) -0.1011(4) 0.9012(2) 0.0485(14) Uani 1 1 d . . .
H15 H 0.1287 -0.0885 0.9052 0.058 Uiso 1 1 calc R . .
C13 C -0.0030(3) -0.1347(4) 0.9385(2) 0.0536(15) Uani 1 1 d . . .
H13 H -0.0224 -0.1435 0.9684 0.064 Uiso 1 1 calc R . .
C62 C 0.4406(3) 0.3871(4) 0.0547(2) 0.0570(16) Uani 1 1 d . . .
H62 H 0.4202 0.3944 0.0207 0.068 Uiso 1 1 calc R . .
C72 C 0.1985(4) 0.6632(5) 0.7363(3) 0.077(2) Uani 1 1 d . . .
N3 N 0.4640(3) 0.9032(4) 0.4352(3) 0.085(2) Uani 1 1 d . . .
C85 C 0.3274(5) 0.1183(8) 0.2752(4) 0.130(5) Uani 1 1 d . . .
C41 C 0.5081(5) 0.8418(8) 0.4370(6) 0.149(6) Uani 1 1 d . . .
H41A H 0.5147 0.8196 0.4722 0.178 Uiso 1 1 calc R . .
H41B H 0.4939 0.8025 0.4117 0.178 Uiso 1 1 calc R . .
C42 C 0.4915(5) 0.9667(6) 0.4286(6) 0.138(5) Uani 1 1 d . . .
C74 C 0.2404(5) 0.6240(6) 0.7735(3) 0.091(3) Uani 1 1 d . . .
H74 H 0.2334 0.6212 0.8088 0.109 Uiso 1 1 calc R . .
C65 C 0.1520(4) 0.7324(5) 0.5548(4) 0.081(2) Uani 1 1 d . . .
H65 H 0.1627 0.7330 0.5205 0.097 Uiso 1 1 calc R . .
C71 C 0.1441(6) 0.6982(7) 0.7475(5) 0.119(4) Uani 1 1 d . . .
H71 H 0.1346 0.6979 0.7822 0.143 Uiso 1 1 calc R . .
C70 C 0.1067(5) 0.7309(6) 0.7102(5) 0.111(4) Uani 1 1 d . . .
H70 H 0.0715 0.7536 0.7193 0.134 Uiso 1 1 calc R . .
C87 C 0.2357(5) 0.0481(8) 0.2526(4) 0.130(5) Uani 1 1 d . . .
H87 H 0.2107 0.0175 0.2293 0.156 Uiso 1 1 calc R . .
O15 O 0.4696(4) 1.0301(5) 0.4327(6) 0.204(6) Uani 1 1 d . . .
C31 C 0.2103(6) 0.3525(7) 0.8787(3) 0.106(4) Uani 1 1 d . . .
H31 H 0.2232 0.3665 0.9136 0.127 Uiso 1 1 calc R . .
C80 C 0.4011(4) 0.2043(6) 0.3526(4) 0.099(3) Uani 1 1 d . . .
C79 C 0.4341(4) 0.2475(6) 0.3907(4) 0.099(3) Uani 1 1 d . . .
H79 H 0.4724 0.2654 0.3854 0.118 Uiso 1 1 calc R . .
C66 C 0.0975(4) 0.7651(6) 0.5641(5) 0.107(4) Uani 1 1 d . . .
H66 H 0.0724 0.7876 0.5363 0.128 Uiso 1 1 calc R . .
C32 C 0.2419(5) 0.3748(6) 0.8400(3) 0.100(3) Uani 1 1 d . . .
H32 H 0.2772 0.4033 0.8478 0.119 Uiso 1 1 calc R . .
C78 C 0.4111(4) 0.2639(5) 0.4355(4) 0.088(3) Uani 1 1 d . . .
H78 H 0.4332 0.2932 0.4616 0.106 Uiso 1 1 calc R . .
O2 O -0.09914(17) -0.0906(3) 0.53851(14) 0.0479(10) Uani 1 1 d . . .
O13 O 0.21609(18) 0.9796(2) 0.49399(17) 0.0477(10) Uani 1 1 d . . .
O19 O 0.63847(17) 0.3652(2) 0.39260(15) 0.0487(10) Uani 1 1 d . . .
O18 O 0.6037(2) 0.4341(3) 0.45564(16) 0.0594(12) Uani 1 1 d . . .
O1 O -0.14513(17) -0.1106(3) 0.60999(15) 0.0543(11) Uani 1 1 d . . .
O14 O 0.2715(2) 1.0550(2) 0.44910(19) 0.0579(12) Uani 1 1 d . . .
O1W O 0.2613(3) 0.5739(4) 0.4135(2) 0.0946(18) Uani 1 1 d . . .
H1WA H 0.2291 0.5907 0.4253 0.142 Uiso 1 1 d R . .
H1WB H 0.2532 0.5311 0.3983 0.142 Uiso 1 1 d R . .
O2W O 0.1955(3) 0.2526(3) 0.3714(3) 0.1011(19) Uani 1 1 d . . .
H2WA H 0.1739 0.2416 0.3419 0.152 Uiso 1 1 d R . .
H2WB H 0.2254 0.2803 0.3651 0.152 Uiso 1 1 d R . .
C67 C 0.0807(5) 0.7646(6) 0.6130(5) 0.117(4) Uani 1 1 d . . .
H67 H 0.0436 0.7854 0.6191 0.141 Uiso 1 1 calc R . .
C48 C 0.5637(3) 0.8760(5) 0.4233(3) 0.117(4) Uani 1 1 d G . .
C43 C 0.5534(3) 0.9535(5) 0.4183(4) 0.118(4) Uani 1 1 d G . .
C44 C 0.5992(4) 1.0010(4) 0.4049(5) 0.198(8) Uani 1 1 d G . .
H44 H 0.5923 1.0529 0.4015 0.237 Uiso 1 1 calc R . .
C45 C 0.6553(3) 0.9710(6) 0.3965(4) 0.223(11) Uani 1 1 d G . .
H45 H 0.6860 1.0028 0.3876 0.268 Uiso 1 1 calc R . .
C46 C 0.6657(2) 0.8935(6) 0.4016(3) 0.166(8) Uani 1 1 d G . .
H46 H 0.7032 0.8735 0.3960 0.199 Uiso 1 1 calc R . .
C47 C 0.6199(3) 0.8460(5) 0.4150(3) 0.208(9) Uani 1 1 d G . .
H47 H 0.6268 0.7941 0.4184 0.250 Uiso 1 1 calc R . .
C82 C 0.4197(5) 0.1880(9) 0.3009(5) 0.161(7) Uani 1 1 d . . .
H82 H 0.4567 0.2067 0.2926 0.193 Uiso 1 1 calc R . .
C83 C 0.3844(7) 0.1461(11) 0.2646(6) 0.211(10) Uani 1 1 d . . .
H83 H 0.3979 0.1354 0.2322 0.253 Uiso 1 1 calc R . .
C86 C 0.2877(6) 0.0723(10) 0.2395(4) 0.169(7) Uani 1 1 d . . .
H86 H 0.2991 0.0594 0.2066 0.203 Uiso 1 1 calc R . .
O3W O 0.2324(9) 0.3935(8) 0.3882(8) 0.302(9) Uani 1 1 d . . .
O4W O 0.2236(13) 0.2774(18) 0.1845(9) 0.468(18) 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 O6 1.923(4) . ?
Zn1 O4 1.926(4) . ?
Zn1 O13 1.930(4) 1_545 ?
Zn1 O2 1.960(4) 3_556 ?
Zn2 O8 1.969(4) . ?
Zn2 O19 1.983(4) 3_666 ?
Zn2 O11 2.039(4) . ?
Zn2 N6 2.117(5) . ?
Zn2 N5 2.162(5) . ?
Zn3 O16 1.959(4) . ?
Zn3 O9 1.967(4) . ?
Zn3 O12 1.973(4) . ?
Zn3 O18 2.037(4) 3_666 ?
Zn3 O1W 2.164(5) . ?
Zn4 O1 2.019(4) 3_556 ?
Zn4 O7 2.057(4) . ?
Zn4 O14 2.065(4) 1_545 ?
Zn4 N7 2.164(5) . ?
Zn4 N8 2.164(5) . ?
Zn4 O2W 2.189(6) . ?
O6 C17 1.259(6) . ?
O8 C18 1.241(6) . ?
O16 C49 1.248(7) . ?
O7 C17 1.245(6) . ?
C35 C36 1.385(8) . ?
C35 C40 1.397(8) . ?
C35 H35 0.9300 . ?
C24 C19 1.377(7) . ?
C24 C23 1.384(8) . ?
C24 H24 0.9300 . ?
O4 C5 1.269(6) . ?
C34 O14 1.218(7) . ?
C34 O13 1.272(6) . ?
C34 C40 1.490(8) . ?
O12 C33 1.254(7) . ?
C17 C21 1.503(7) . ?
C19 C20 1.383(7) . ?
C19 C18 1.506(7) . ?
C21 C22 1.379(7) . ?
C21 C20 1.390(7) . ?
N1 C10 1.381(7) . ?
N1 C7 1.412(6) . ?
N1 C9 1.476(6) . ?
C3 C2 1.371(7) . ?
C3 C4 1.373(7) . ?
C3 H3 0.9300 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
O11 C33 1.251(7) . ?
C20 H20 0.9300 . ?
N4 C57 1.383(7) . ?
N4 C55 1.408(6) . ?
N4 C58 1.463(7) . ?
C36 C37 1.389(8) . ?
C36 C33 1.502(8) . ?
C4 C6 1.390(7) . ?
C4 C5 1.518(7) . ?
C18 O9 1.246(6) . ?
C56 C55 1.372(7) . ?
C56 C51 1.404(7) . ?
C56 H56 0.9300 . ?
O3 C5 1.217(7) . ?
N7 C88 1.319(9) . ?
N7 C84 1.342(8) . ?
N5 C76 1.320(8) . ?
N5 C73 1.353(8) . ?
C23 N2 1.418(7) . ?
C40 C39 1.390(8) . ?
C8 C7 1.381(7) . ?
C8 C2 1.404(7) . ?
C8 H8 0.9300 . ?
C73 C72 1.412(9) . ?
C73 C69 1.428(10) . ?
C1 O1 1.240(6) . ?
C1 O2 1.249(6) . ?
C1 C2 1.504(7) . ?
N2 C25 1.349(8) . ?
N2 C26 1.472(8) . ?
C39 C38 1.398(9) . ?
C39 H39 0.9300 . ?
C6 C7 1.387(7) . ?
C6 H6 0.9300 . ?
C84 C85 1.396(10) . ?
C84 C81 1.448(9) . ?
C50 O18 1.231(6) . ?
C50 O19 1.249(6) . ?
C50 C51 1.511(7) . ?
N6 C65 1.317(9) . ?
N6 C69 1.343(8) . ?
O5 C10 1.211(7) . ?
C52 C51 1.383(7) . ?
C52 C53 1.386(7) . ?
C52 H52 0.9300 . ?
O17 C49 1.219(7) . ?
C55 C54 1.404(7) . ?
C54 C53 1.390(7) . ?
C54 H54 0.9300 . ?
N8 C77 1.315(8) . ?
N8 C81 1.322(8) . ?
C11 C16 1.378(8) . ?
C11 C12 1.378(8) . ?
C11 C9 1.486(7) . ?
O20 C57 1.215(7) . ?
C81 C80 1.410(9) . ?
C60 C59 1.377(8) . ?
C60 C61 1.384(8) . ?
C60 C57 1.473(8) . ?
C28 C27 1.348(10) . ?
C28 C29 1.369(9) . ?
C28 C25 1.465(8) . ?
C53 C49 1.508(7) . ?
C10 C16 1.470(7) . ?
C25 O10 1.221(8) . ?
C76 C75 1.394(10) . ?
C76 H76 0.9300 . ?
C27 C32 1.389(10) . ?
C27 C26 1.500(9) . ?
C69 C68 1.400(9) . ?
C37 C38 1.366(9) . ?
C37 H37 0.9300 . ?
C61 C62 1.373(9) . ?
C61 H61 0.9300 . ?
C16 C15 1.380(8) . ?
C12 C13 1.400(9) . ?
C12 H12 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C29 C30 1.350(12) . ?
C29 H29 0.9300 . ?
C58 C59 1.483(7) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C64 1.397(8) . ?
C75 C74 1.314(13) . ?
C75 H75 0.9300 . ?
C38 N3 1.432(8) . ?
C64 C63 1.398(9) . ?
C64 H64 0.9300 . ?
C68 C67 1.364(14) . ?
C68 C70 1.486(14) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C14 C15 1.372(9) . ?
C14 C13 1.381(9) . ?
C14 H14 0.9300 . ?
C77 C78 1.385(11) . ?
C77 H77 0.9300 . ?
C30 C31 1.349(15) . ?
C30 H30 0.9300 . ?
C63 C62 1.391(10) . ?
C63 H63 0.9300 . ?
C88 C87 1.378(11) . ?
C88 H88 0.9300 . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C62 H62 0.9300 . ?
C72 C71 1.412(13) . ?
C72 C74 1.418(13) . ?
N3 C42 1.297(11) . ?
N3 C41 1.454(12) . ?
C85 C83 1.408(13) . ?
C85 C86 1.433(13) . ?
C41 C48 1.452(11) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O15 1.229(12) . ?
C42 C43 1.444(10) . ?
C74 H74 0.9300 . ?
C65 C66 1.384(11) . ?
C65 H65 0.9300 . ?
C71 C70 1.313(15) . ?
C71 H71 0.9300 . ?
C70 H70 0.9300 . ?
C87 C86 1.309(14) . ?
C87 H87 0.9300 . ?
C31 C32 1.336(13) . ?
C31 H31 0.9300 . ?
C80 C79 1.370(12) . ?
C80 C82 1.452(12) . ?
C79 C78 1.334(12) . ?
C79 H79 0.9300 . ?
C66 C67 1.340(14) . ?
C66 H66 0.9300 . ?
C32 H32 0.9300 . ?
C78 H78 0.9300 . ?
O2 Zn1 1.960(4) 3_556 ?
O13 Zn1 1.930(4) 1_565 ?
O19 Zn2 1.983(4) 3_666 ?
O18 Zn3 2.037(4) 3_666 ?
O1 Zn4 2.019(4) 3_556 ?
O14 Zn4 2.065(4) 1_565 ?
O1W H1WA 0.8582 . ?
O1W H1WB 0.8587 . ?
O2W H2WA 0.8578 . ?
O2W H2WB 0.8553 . ?
C67 H67 0.9300 . ?
C48 C43 1.3900 . ?
C48 C47 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45 0.9300 . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C82 C83 1.352(15) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C86 H86 0.9300 . ?

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
O6 Zn1 O4 117.43(17) . . ?
O6 Zn1 O13 119.46(18) . 1_545 ?
O4 Zn1 O13 103.80(18) . 1_545 ?
O6 Zn1 O2 102.87(18) . 3_556 ?
O4 Zn1 O2 97.10(17) . 3_556 ?
O13 Zn1 O2 114.28(18) 1_545 3_556 ?
O8 Zn2 O19 105.15(19) . 3_666 ?
O8 Zn2 O11 112.83(18) . . ?
O19 Zn2 O11 96.94(17) 3_666 . ?
O8 Zn2 N6 101.0(2) . . ?
O19 Zn2 N6 149.3(2) 3_666 . ?
O11 Zn2 N6 87.37(17) . . ?
O8 Zn2 N5 92.66(18) . . ?
O19 Zn2 N5 86.21(18) 3_666 . ?
O11 Zn2 N5 152.24(18) . . ?
N6 Zn2 N5 76.7(2) . . ?
O16 Zn3 O9 101.06(18) . . ?
O16 Zn3 O12 110.76(18) . . ?
O9 Zn3 O12 147.78(18) . . ?
O16 Zn3 O18 92.85(16) . 3_666 ?
O9 Zn3 O18 95.8(2) . 3_666 ?
O12 Zn3 O18 87.8(2) . 3_666 ?
O16 Zn3 O1W 96.52(19) . . ?
O9 Zn3 O1W 87.9(2) . . ?
O12 Zn3 O1W 83.7(3) . . ?
O18 Zn3 O1W 169.1(2) 3_666 . ?
O1 Zn4 O7 103.33(17) 3_556 . ?
O1 Zn4 O14 101.37(19) 3_556 1_545 ?
O7 Zn4 O14 95.95(18) . 1_545 ?
O1 Zn4 N7 87.11(18) 3_556 . ?
O7 Zn4 N7 166.06(18) . . ?
O14 Zn4 N7 90.9(2) 1_545 . ?
O1 Zn4 N8 160.96(17) 3_556 . ?
O7 Zn4 N8 91.57(17) . . ?
O14 Zn4 N8 88.60(19) 1_545 . ?
N7 Zn4 N8 76.44(18) . . ?
O1 Zn4 O2W 83.5(2) 3_556 . ?
O7 Zn4 O2W 84.7(2) . . ?
O14 Zn4 O2W 174.7(2) 1_545 . ?
N7 Zn4 O2W 87.4(3) . . ?
N8 Zn4 O2W 86.2(2) . . ?
C17 O6 Zn1 127.6(4) . . ?
C18 O8 Zn2 141.9(4) . . ?
C49 O16 Zn3 127.4(4) . . ?
C17 O7 Zn4 145.2(4) . . ?
C36 C35 C40 118.6(5) . . ?
C36 C35 H35 120.7 . . ?
C40 C35 H35 120.7 . . ?
C19 C24 C23 120.3(5) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C5 O4 Zn1 121.2(3) . . ?
O14 C34 O13 126.0(5) . . ?
O14 C34 C40 118.5(5) . . ?
O13 C34 C40 115.4(5) . . ?
C33 O12 Zn3 123.6(4) . . ?
O7 C17 O6 126.6(5) . . ?
O7 C17 C21 117.7(5) . . ?
O6 C17 C21 115.6(5) . . ?
C24 C19 C20 120.7(5) . . ?
C24 C19 C18 118.4(5) . . ?
C20 C19 C18 120.9(5) . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 C17 120.0(5) . . ?
C20 C21 C17 119.7(5) . . ?
C10 N1 C7 127.3(4) . . ?
C10 N1 C9 111.5(4) . . ?
C7 N1 C9 121.1(4) . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C21 C22 C23 120.4(5) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C33 O11 Zn2 136.1(4) . . ?
C19 C20 C21 119.0(5) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C57 N4 C55 126.5(5) . . ?
C57 N4 C58 111.8(4) . . ?
C55 N4 C58 121.4(4) . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 C33 120.5(5) . . ?
C37 C36 C33 118.8(5) . . ?
C3 C4 C6 120.2(5) . . ?
C3 C4 C5 120.2(5) . . ?
C6 C4 C5 119.5(5) . . ?
O8 C18 O9 125.9(5) . . ?
O8 C18 C19 117.1(5) . . ?
O9 C18 C19 116.9(5) . . ?
C55 C56 C51 121.1(5) . . ?
C55 C56 H56 119.4 . . ?
C51 C56 H56 119.4 . . ?
O3 C5 O4 125.0(5) . . ?
O3 C5 C4 121.3(5) . . ?
O4 C5 C4 113.7(5) . . ?
C88 N7 C84 118.6(6) . . ?
C88 N7 Zn4 127.4(5) . . ?
C84 N7 Zn4 113.9(4) . . ?
O11 C33 O12 125.0(5) . . ?
O11 C33 C36 118.1(5) . . ?
O12 C33 C36 116.8(5) . . ?
C76 N5 C73 118.0(5) . . ?
C76 N5 Zn2 127.8(4) . . ?
C73 N5 Zn2 114.2(4) . . ?
C22 C23 C24 119.3(5) . . ?
C22 C23 N2 121.0(5) . . ?
C24 C23 N2 119.6(5) . . ?
C39 C40 C35 120.9(5) . . ?
C39 C40 C34 119.1(5) . . ?
C35 C40 C34 120.0(5) . . ?
C7 C8 C2 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C2 C8 H8 120.2 . . ?
C18 O9 Zn3 127.3(4) . . ?
N5 C73 C72 122.3(7) . . ?
N5 C73 C69 116.0(5) . . ?
C72 C73 C69 121.7(6) . . ?
O1 C1 O2 125.9(5) . . ?
O1 C1 C2 118.2(4) . . ?
O2 C1 C2 115.9(4) . . ?
C25 N2 C23 126.2(5) . . ?
C25 N2 C26 112.8(5) . . ?
C23 N2 C26 121.0(5) . . ?
C3 C2 C8 120.7(5) . . ?
C3 C2 C1 119.7(4) . . ?
C8 C2 C1 119.5(4) . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C7 C6 C4 120.6(5) . . ?
C7 C6 H6 119.7 . . ?
C4 C6 H6 119.7 . . ?
N7 C84 C85 123.1(7) . . ?
N7 C84 C81 117.4(6) . . ?
C85 C84 C81 119.5(6) . . ?
O18 C50 O19 127.3(5) . . ?
O18 C50 C51 116.0(5) . . ?
O19 C50 C51 116.8(4) . . ?
C65 N6 C69 117.6(6) . . ?
C65 N6 Zn2 127.5(5) . . ?
C69 N6 Zn2 114.9(4) . . ?
C8 C7 C6 119.3(5) . . ?
C8 C7 N1 119.2(4) . . ?
C6 C7 N1 121.6(5) . . ?
C51 C52 C53 119.4(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C56 C55 C54 118.8(5) . . ?
C56 C55 N4 120.5(5) . . ?
C54 C55 N4 120.7(5) . . ?
C53 C54 C55 120.1(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C77 N8 C81 117.4(6) . . ?
C77 N8 Zn4 128.1(4) . . ?
C81 N8 Zn4 114.6(4) . . ?
C16 C11 C12 120.0(5) . . ?
C16 C11 C9 109.5(4) . . ?
C12 C11 C9 130.4(5) . . ?
N8 C81 C80 122.8(7) . . ?
N8 C81 C84 117.6(6) . . ?
C80 C81 C84 119.6(6) . . ?
C59 C60 C61 122.3(5) . . ?
C59 C60 C57 108.9(5) . . ?
C61 C60 C57 128.7(6) . . ?
C27 C28 C29 118.7(7) . . ?
C27 C28 C25 108.8(5) . . ?
C29 C28 C25 132.4(7) . . ?
C52 C53 C54 120.6(5) . . ?
C52 C53 C49 121.0(5) . . ?
C54 C53 C49 118.3(5) . . ?
O5 C10 N1 126.5(5) . . ?
O5 C10 C16 127.0(5) . . ?
N1 C10 C16 106.4(4) . . ?
O10 C25 N2 125.3(6) . . ?
O10 C25 C28 127.8(6) . . ?
N2 C25 C28 106.8(5) . . ?
N5 C76 C75 123.1(7) . . ?
N5 C76 H76 118.5 . . ?
C75 C76 H76 118.5 . . ?
O17 C49 O16 125.3(5) . . ?
O17 C49 C53 119.1(5) . . ?
O16 C49 C53 115.6(5) . . ?
C28 C27 C32 120.4(7) . . ?
C28 C27 C26 110.7(6) . . ?
C32 C27 C26 128.9(8) . . ?
N6 C69 C68 122.7(7) . . ?
N6 C69 C73 118.2(5) . . ?
C68 C69 C73 119.1(7) . . ?
O20 C57 N4 127.1(5) . . ?
O20 C57 C60 126.5(5) . . ?
N4 C57 C60 106.4(5) . . ?
C52 C51 C56 119.8(5) . . ?
C52 C51 C50 119.9(4) . . ?
C56 C51 C50 120.2(4) . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C62 C61 C60 117.7(6) . . ?
C62 C61 H61 121.1 . . ?
C60 C61 H61 121.1 . . ?
C11 C16 C15 122.4(5) . . ?
C11 C16 C10 109.4(5) . . ?
C15 C16 C10 128.1(5) . . ?
C11 C12 C13 118.0(6) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
N2 C26 C27 100.8(5) . . ?
N2 C26 H26A 111.6 . . ?
C27 C26 H26A 111.6 . . ?
N2 C26 H26B 111.6 . . ?
C27 C26 H26B 111.6 . . ?
H26A C26 H26B 109.4 . . ?
C30 C29 C28 120.5(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
N4 C58 C59 103.2(4) . . ?
N4 C58 H58A 111.1 . . ?
C59 C58 H58A 111.1 . . ?
N4 C58 H58B 111.1 . . ?
C59 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
C60 C59 C64 120.5(5) . . ?
C60 C59 C58 109.8(5) . . ?
C64 C59 C58 129.6(6) . . ?
C74 C75 C76 119.6(8) . . ?
C74 C75 H75 120.2 . . ?
C76 C75 H75 120.2 . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 N3 119.2(6) . . ?
C39 C38 N3 120.7(6) . . ?
C59 C64 C63 117.0(6) . . ?
C59 C64 H64 121.5 . . ?
C63 C64 H64 121.5 . . ?
C67 C68 C69 117.7(9) . . ?
C67 C68 C70 125.3(8) . . ?
C69 C68 C70 117.0(9) . . ?
N1 C9 C11 103.1(4) . . ?
N1 C9 H9A 111.1 . . ?
C11 C9 H9A 111.1 . . ?
N1 C9 H9B 111.1 . . ?
C11 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C15 C14 C13 120.9(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N8 C77 C78 123.3(7) . . ?
N8 C77 H77 118.3 . . ?
C78 C77 H77 118.3 . . ?
C31 C30 C29 120.4(8) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C62 C63 C64 121.5(6) . . ?
C62 C63 H63 119.3 . . ?
C64 C63 H63 119.3 . . ?
N7 C88 C87 122.3(7) . . ?
N7 C88 H88 118.9 . . ?
C87 C88 H88 118.9 . . ?
C14 C15 C16 117.8(6) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C61 C62 C63 120.9(6) . . ?
C61 C62 H62 119.5 . . ?
C63 C62 H62 119.5 . . ?
C73 C72 C71 118.3(9) . . ?
C73 C72 C74 116.2(7) . . ?
C71 C72 C74 125.5(8) . . ?
C42 N3 C38 130.5(7) . . ?
C42 N3 C41 109.0(8) . . ?
C38 N3 C41 119.4(7) . . ?
C84 C85 C83 120.4(8) . . ?
C84 C85 C86 115.0(8) . . ?
C83 C85 C86 124.6(9) . . ?
C48 C41 N3 105.5(9) . . ?
C48 C41 H41A 110.6 . . ?
N3 C41 H41A 110.6 . . ?
C48 C41 H41B 110.6 . . ?
N3 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
O15 C42 N3 125.4(9) . . ?
O15 C42 C43 123.8(9) . . ?
N3 C42 C43 110.7(8) . . ?
C75 C74 C72 120.7(7) . . ?
C75 C74 H74 119.7 . . ?
C72 C74 H74 119.7 . . ?
N6 C65 C66 122.2(8) . . ?
N6 C65 H65 118.9 . . ?
C66 C65 H65 118.9 . . ?
C70 C71 C72 121.5(9) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C70 C68 122.5(8) . . ?
C71 C70 H70 118.7 . . ?
C68 C70 H70 118.7 . . ?
C86 C87 C88 120.2(8) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C32 C31 C30 120.5(9) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C79 C80 C81 117.4(7) . . ?
C79 C80 C82 124.2(7) . . ?
C81 C80 C82 118.2(8) . . ?
C78 C79 C80 119.8(7) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C67 C66 C65 120.2(8) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C31 C32 C27 119.4(10) . . ?
C31 C32 H32 120.3 . . ?
C27 C32 H32 120.3 . . ?
C79 C78 C77 119.2(7) . . ?
C79 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C1 O2 Zn1 131.1(4) . 3_556 ?
C34 O13 Zn1 125.1(4) . 1_565 ?
C50 O19 Zn2 131.2(3) . 3_666 ?
C50 O18 Zn3 137.5(4) . 3_666 ?
C1 O1 Zn4 136.2(4) . 3_556 ?
C34 O14 Zn4 143.2(4) . 1_565 ?
Zn3 O1W H1WA 109.9 . . ?
Zn3 O1W H1WB 109.6 . . ?
H1WA O1W H1WB 108.9 . . ?
Zn4 O2W H2WA 110.2 . . ?
Zn4 O2W H2WB 109.1 . . ?
H2WA O2W H2WB 109.0 . . ?
C66 C67 C68 119.5(8) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C43 C48 C47 120.0 . . ?
C43 C48 C41 107.2(7) . . ?
C47 C48 C41 132.8(7) . . ?
C48 C43 C44 120.0 . . ?
C48 C43 C42 107.0(6) . . ?
C44 C43 C42 133.0(6) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C83 C82 C80 121.2(8) . . ?
C83 C82 H82 119.4 . . ?
C80 C82 H82 119.4 . . ?
C82 C83 C85 121.0(9) . . ?
C82 C83 H83 119.5 . . ?
C85 C83 H83 119.5 . . ?
C87 C86 C85 120.8(8) . . ?
C87 C86 H86 119.6 . . ?
C85 C86 H86 119.6 . . ?

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
O4 Zn1 O6 C17 -152.7(5) . . . . ?
O13 Zn1 O6 C17 80.3(5) 1_545 . . . ?
O2 Zn1 O6 C17 -47.6(5) 3_556 . . . ?
O19 Zn2 O8 C18 -44.0(7) 3_666 . . . ?
O11 Zn2 O8 C18 60.4(7) . . . . ?
N6 Zn2 O8 C18 152.2(7) . . . . ?
N5 Zn2 O8 C18 -130.8(7) . . . . ?
O9 Zn3 O16 C49 89.9(5) . . . . ?
O12 Zn3 O16 C49 -84.9(5) . . . . ?
O18 Zn3 O16 C49 -173.6(5) 3_666 . . . ?
O1W Zn3 O16 C49 0.8(6) . . . . ?
O1 Zn4 O7 C17 62.8(7) 3_556 . . . ?
O14 Zn4 O7 C17 -40.4(7) 1_545 . . . ?
N7 Zn4 O7 C17 -159.5(8) . . . . ?
N8 Zn4 O7 C17 -129.1(7) . . . . ?
O2W Zn4 O7 C17 144.9(7) . . . . ?
O6 Zn1 O4 C5 -34.9(5) . . . . ?
O13 Zn1 O4 C5 99.4(5) 1_545 . . . ?
O2 Zn1 O4 C5 -143.4(5) 3_556 . . . ?
O16 Zn3 O12 C33 178.9(6) . . . . ?
O9 Zn3 O12 C33 8.4(9) . . . . ?
O18 Zn3 O12 C33 -88.9(6) 3_666 . . . ?
O1W Zn3 O12 C33 84.3(6) . . . . ?
Zn4 O7 C17 O6 -2.3(11) . . . . ?
Zn4 O7 C17 C21 175.6(5) . . . . ?
Zn1 O6 C17 O7 -18.1(9) . . . . ?
Zn1 O6 C17 C21 164.0(4) . . . . ?
C23 C24 C19 C20 0.4(9) . . . . ?
C23 C24 C19 C18 -178.1(5) . . . . ?
O7 C17 C21 C22 -177.5(5) . . . . ?
O6 C17 C21 C22 0.7(8) . . . . ?
O7 C17 C21 C20 3.9(8) . . . . ?
O6 C17 C21 C20 -178.0(5) . . . . ?
C20 C21 C22 C23 -1.2(9) . . . . ?
C17 C21 C22 C23 -179.8(5) . . . . ?
O8 Zn2 O11 C33 -87.2(6) . . . . ?
O19 Zn2 O11 C33 22.5(6) 3_666 . . . ?
N6 Zn2 O11 C33 172.0(6) . . . . ?
N5 Zn2 O11 C33 117.6(6) . . . . ?
C24 C19 C20 C21 1.2(8) . . . . ?
C18 C19 C20 C21 179.6(5) . . . . ?
C22 C21 C20 C19 -0.8(8) . . . . ?
C17 C21 C20 C19 177.8(5) . . . . ?
C40 C35 C36 C37 -1.5(9) . . . . ?
C40 C35 C36 C33 -178.2(5) . . . . ?
C2 C3 C4 C6 0.5(8) . . . . ?
C2 C3 C4 C5 -176.5(5) . . . . ?
Zn2 O8 C18 O9 -31.1(11) . . . . ?
Zn2 O8 C18 C19 148.1(5) . . . . ?
C24 C19 C18 O8 -21.6(8) . . . . ?
C20 C19 C18 O8 160.0(5) . . . . ?
C24 C19 C18 O9 157.7(5) . . . . ?
C20 C19 C18 O9 -20.7(8) . . . . ?
Zn1 O4 C5 O3 -10.8(9) . . . . ?
Zn1 O4 C5 C4 168.4(4) . . . . ?
C3 C4 C5 O3 169.9(6) . . . . ?
C6 C4 C5 O3 -7.2(9) . . . . ?
C3 C4 C5 O4 -9.3(8) . . . . ?
C6 C4 C5 O4 173.6(5) . . . . ?
O1 Zn4 N7 C88 -9.0(8) 3_556 . . . ?
O7 Zn4 N7 C88 -148.0(8) . . . . ?
O14 Zn4 N7 C88 92.4(8) 1_545 . . . ?
N8 Zn4 N7 C88 -179.3(8) . . . . ?
O2W Zn4 N7 C88 -92.6(8) . . . . ?
O1 Zn4 N7 C84 167.7(6) 3_556 . . . ?
O7 Zn4 N7 C84 28.7(13) . . . . ?
O14 Zn4 N7 C84 -90.9(6) 1_545 . . . ?
N8 Zn4 N7 C84 -2.6(6) . . . . ?
O2W Zn4 N7 C84 84.1(7) . . . . ?
Zn2 O11 C33 O12 47.5(11) . . . . ?
Zn2 O11 C33 C36 -129.0(5) . . . . ?
Zn3 O12 C33 O11 3.4(10) . . . . ?
Zn3 O12 C33 C36 180.0(4) . . . . ?
C35 C36 C33 O11 -27.4(9) . . . . ?
C37 C36 C33 O11 155.8(6) . . . . ?
C35 C36 C33 O12 155.8(6) . . . . ?
C37 C36 C33 O12 -20.9(9) . . . . ?
O8 Zn2 N5 C76 76.8(6) . . . . ?
O19 Zn2 N5 C76 -28.2(6) 3_666 . . . ?
O11 Zn2 N5 C76 -125.9(6) . . . . ?
N6 Zn2 N5 C76 177.5(6) . . . . ?
O8 Zn2 N5 C73 -101.6(4) . . . . ?
O19 Zn2 N5 C73 153.4(4) 3_666 . . . ?
O11 Zn2 N5 C73 55.7(6) . . . . ?
N6 Zn2 N5 C73 -0.9(4) . . . . ?
C21 C22 C23 C24 2.7(9) . . . . ?
C21 C22 C23 N2 -177.3(6) . . . . ?
C19 C24 C23 C22 -2.3(9) . . . . ?
C19 C24 C23 N2 177.7(5) . . . . ?
C36 C35 C40 C39 0.1(9) . . . . ?
C36 C35 C40 C34 179.5(5) . . . . ?
O14 C34 C40 C39 11.8(9) . . . . ?
O13 C34 C40 C39 -164.9(6) . . . . ?
O14 C34 C40 C35 -167.6(6) . . . . ?
O13 C34 C40 C35 15.7(8) . . . . ?
O8 C18 O9 Zn3 17.9(9) . . . . ?
C19 C18 O9 Zn3 -161.3(4) . . . . ?
O16 Zn3 O9 C18 155.1(5) . . . . ?
O12 Zn3 O9 C18 -34.0(8) . . . . ?
O18 Zn3 O9 C18 61.1(5) 3_666 . . . ?
O1W Zn3 O9 C18 -108.6(5) . . . . ?
C76 N5 C73 C72 1.4(10) . . . . ?
Zn2 N5 C73 C72 180.0(5) . . . . ?
C76 N5 C73 C69 -176.7(6) . . . . ?
Zn2 N5 C73 C69 1.9(7) . . . . ?
C22 C23 N2 C25 -45.5(10) . . . . ?
C24 C23 N2 C25 134.4(7) . . . . ?
C22 C23 N2 C26 136.8(7) . . . . ?
C24 C23 N2 C26 -43.3(9) . . . . ?
C4 C3 C2 C8 0.0(8) . . . . ?
C4 C3 C2 C1 176.4(5) . . . . ?
C7 C8 C2 C3 -0.3(8) . . . . ?
C7 C8 C2 C1 -176.7(5) . . . . ?
O1 C1 C2 C3 -168.6(5) . . . . ?
O2 C1 C2 C3 10.4(7) . . . . ?
O1 C1 C2 C8 7.9(8) . . . . ?
O2 C1 C2 C8 -173.1(5) . . . . ?
C35 C40 C39 C38 -0.6(10) . . . . ?
C34 C40 C39 C38 -179.9(6) . . . . ?
C3 C4 C6 C7 -0.8(9) . . . . ?
C5 C4 C6 C7 176.3(5) . . . . ?
C88 N7 C84 C85 -0.3(16) . . . . ?
Zn4 N7 C84 C85 -177.4(10) . . . . ?
C88 N7 C84 C81 -179.5(9) . . . . ?
Zn4 N7 C84 C81 3.4(11) . . . . ?
O8 Zn2 N6 C65 -87.7(7) . . . . ?
O19 Zn2 N6 C65 124.2(7) 3_666 . . . ?
O11 Zn2 N6 C65 25.0(7) . . . . ?
N5 Zn2 N6 C65 -177.9(7) . . . . ?
O8 Zn2 N6 C69 89.9(5) . . . . ?
O19 Zn2 N6 C69 -58.2(6) 3_666 . . . ?
O11 Zn2 N6 C69 -157.4(5) . . . . ?
N5 Zn2 N6 C69 -0.3(5) . . . . ?
C2 C8 C7 C6 0.0(8) . . . . ?
C2 C8 C7 N1 179.6(5) . . . . ?
C4 C6 C7 C8 0.5(9) . . . . ?
C4 C6 C7 N1 -179.1(5) . . . . ?
C10 N1 C7 C8 -179.4(6) . . . . ?
C9 N1 C7 C8 -3.1(8) . . . . ?
C10 N1 C7 C6 0.1(9) . . . . ?
C9 N1 C7 C6 176.5(5) . . . . ?
C51 C56 C55 C54 -2.9(8) . . . . ?
C51 C56 C55 N4 176.4(5) . . . . ?
C57 N4 C55 C56 -174.0(6) . . . . ?
C58 N4 C55 C56 -1.3(8) . . . . ?
C57 N4 C55 C54 5.3(9) . . . . ?
C58 N4 C55 C54 178.0(6) . . . . ?
C56 C55 C54 C53 3.2(9) . . . . ?
N4 C55 C54 C53 -176.2(5) . . . . ?
O1 Zn4 N8 C77 150.2(7) 3_556 . . . ?
O7 Zn4 N8 C77 8.4(6) . . . . ?
O14 Zn4 N8 C77 -87.6(6) 1_545 . . . ?
N7 Zn4 N8 C77 -178.8(7) . . . . ?
O2W Zn4 N8 C77 93.0(6) . . . . ?
O1 Zn4 N8 C81 -29.6(9) 3_556 . . . ?
O7 Zn4 N8 C81 -171.4(5) . . . . ?
O14 Zn4 N8 C81 92.6(5) 1_545 . . . ?
N7 Zn4 N8 C81 1.4(5) . . . . ?
O2W Zn4 N8 C81 -86.8(6) . . . . ?
C77 N8 C81 C80 1.0(13) . . . . ?
Zn4 N8 C81 C80 -179.2(8) . . . . ?
C77 N8 C81 C84 -179.9(8) . . . . ?
Zn4 N8 C81 C84 0.0(10) . . . . ?
N7 C84 C81 N8 -2.3(13) . . . . ?
C85 C84 C81 N8 178.4(10) . . . . ?
N7 C84 C81 C80 176.9(9) . . . . ?
C85 C84 C81 C80 -2.4(16) . . . . ?
C51 C52 C53 C54 -1.6(8) . . . . ?
C51 C52 C53 C49 -179.0(5) . . . . ?
C55 C54 C53 C52 -0.9(9) . . . . ?
C55 C54 C53 C49 176.5(5) . . . . ?
C7 N1 C10 O5 -1.5(10) . . . . ?
C9 N1 C10 O5 -178.1(6) . . . . ?
C7 N1 C10 C16 176.4(5) . . . . ?
C9 N1 C10 C16 -0.2(7) . . . . ?
C23 N2 C25 O10 -2.9(12) . . . . ?
C26 N2 C25 O10 175.0(8) . . . . ?
C23 N2 C25 C28 -179.6(6) . . . . ?
C26 N2 C25 C28 -1.7(8) . . . . ?
C27 C28 C25 O10 -177.1(8) . . . . ?
C29 C28 C25 O10 5.2(14) . . . . ?
C27 C28 C25 N2 -0.5(8) . . . . ?
C29 C28 C25 N2 -178.1(8) . . . . ?
C73 N5 C76 C75 -1.8(10) . . . . ?
Zn2 N5 C76 C75 179.9(6) . . . . ?
Zn3 O16 C49 O17 -12.9(10) . . . . ?
Zn3 O16 C49 C53 168.1(4) . . . . ?
C52 C53 C49 O17 -177.3(7) . . . . ?
C54 C53 C49 O17 5.3(10) . . . . ?
C52 C53 C49 O16 1.8(9) . . . . ?
C54 C53 C49 O16 -175.7(6) . . . . ?
C29 C28 C27 C32 -1.1(12) . . . . ?
C25 C28 C27 C32 -179.1(8) . . . . ?
C29 C28 C27 C26 -179.6(7) . . . . ?
C25 C28 C27 C26 2.4(9) . . . . ?
C65 N6 C69 C68 -0.5(11) . . . . ?
Zn2 N6 C69 C68 -178.3(6) . . . . ?
C65 N6 C69 C73 179.2(7) . . . . ?
Zn2 N6 C69 C73 1.4(8) . . . . ?
N5 C73 C69 N6 -2.2(9) . . . . ?
C72 C73 C69 N6 179.7(7) . . . . ?
N5 C73 C69 C68 177.5(7) . . . . ?
C72 C73 C69 C68 -0.6(11) . . . . ?
C55 N4 C57 O20 -5.2(11) . . . . ?
C58 N4 C57 O20 -178.5(7) . . . . ?
C55 N4 C57 C60 173.1(5) . . . . ?
C58 N4 C57 C60 -0.2(7) . . . . ?
C59 C60 C57 O20 178.1(7) . . . . ?
C61 C60 C57 O20 2.0(11) . . . . ?
C59 C60 C57 N4 -0.3(7) . . . . ?
C61 C60 C57 N4 -176.4(6) . . . . ?
C53 C52 C51 C56 1.9(8) . . . . ?
C53 C52 C51 C50 178.5(5) . . . . ?
C55 C56 C51 C52 0.4(8) . . . . ?
C55 C56 C51 C50 -176.2(5) . . . . ?
O18 C50 C51 C52 -11.9(8) . . . . ?
O19 C50 C51 C52 168.6(5) . . . . ?
O18 C50 C51 C56 164.7(5) . . . . ?
O19 C50 C51 C56 -14.8(7) . . . . ?
C35 C36 C37 C38 3.4(11) . . . . ?
C33 C36 C37 C38 -179.8(7) . . . . ?
C59 C60 C61 C62 -0.3(9) . . . . ?
C57 C60 C61 C62 175.4(6) . . . . ?
C12 C11 C16 C15 1.4(9) . . . . ?
C9 C11 C16 C15 177.6(6) . . . . ?
C12 C11 C16 C10 -175.2(5) . . . . ?
C9 C11 C16 C10 1.1(7) . . . . ?
O5 C10 C16 C11 177.4(7) . . . . ?
N1 C10 C16 C11 -0.5(7) . . . . ?
O5 C10 C16 C15 1.1(11) . . . . ?
N1 C10 C16 C15 -176.8(6) . . . . ?
C16 C11 C12 C13 -0.1(9) . . . . ?
C9 C11 C12 C13 -175.4(6) . . . . ?
C25 N2 C26 C27 3.0(8) . . . . ?
C23 N2 C26 C27 -179.0(6) . . . . ?
C28 C27 C26 N2 -3.2(9) . . . . ?
C32 C27 C26 N2 178.5(9) . . . . ?
C27 C28 C29 C30 0.5(12) . . . . ?
C25 C28 C29 C30 177.9(8) . . . . ?
C57 N4 C58 C59 0.5(7) . . . . ?
C55 N4 C58 C59 -173.2(5) . . . . ?
C61 C60 C59 C64 -0.8(10) . . . . ?
C57 C60 C59 C64 -177.2(6) . . . . ?
C61 C60 C59 C58 177.0(6) . . . . ?
C57 C60 C59 C58 0.6(7) . . . . ?
N4 C58 C59 C60 -0.7(7) . . . . ?
N4 C58 C59 C64 176.8(6) . . . . ?
N5 C76 C75 C74 1.1(14) . . . . ?
C36 C37 C38 C39 -3.8(11) . . . . ?
C36 C37 C38 N3 177.0(7) . . . . ?
C40 C39 C38 C37 2.4(11) . . . . ?
C40 C39 C38 N3 -178.5(7) . . . . ?
C60 C59 C64 C63 1.0(9) . . . . ?
C58 C59 C64 C63 -176.3(6) . . . . ?
N6 C69 C68 C67 1.4(14) . . . . ?
C73 C69 C68 C67 -178.3(9) . . . . ?
N6 C69 C68 C70 -178.3(8) . . . . ?
C73 C69 C68 C70 2.0(12) . . . . ?
C10 N1 C9 C11 0.8(7) . . . . ?
C7 N1 C9 C11 -176.0(5) . . . . ?
C16 C11 C9 N1 -1.1(6) . . . . ?
C12 C11 C9 N1 174.6(6) . . . . ?
C81 N8 C77 C78 0.1(12) . . . . ?
Zn4 N8 C77 C78 -179.6(7) . . . . ?
C28 C29 C30 C31 1.2(15) . . . . ?
C59 C64 C63 C62 -0.3(10) . . . . ?
C84 N7 C88 C87 1.2(15) . . . . ?
Zn4 N7 C88 C87 177.8(9) . . . . ?
C13 C14 C15 C16 1.2(10) . . . . ?
C11 C16 C15 C14 -1.9(9) . . . . ?
C10 C16 C15 C14 173.9(6) . . . . ?
C15 C14 C13 C12 0.0(10) . . . . ?
C11 C12 C13 C14 -0.6(10) . . . . ?
C60 C61 C62 C63 1.1(10) . . . . ?
C64 C63 C62 C61 -0.8(10) . . . . ?
N5 C73 C72 C71 -178.9(8) . . . . ?
C69 C73 C72 C71 -0.9(12) . . . . ?
N5 C73 C72 C74 -0.4(11) . . . . ?
C69 C73 C72 C74 177.6(7) . . . . ?
C37 C38 N3 C42 -171.9(12) . . . . ?
C39 C38 N3 C42 8.9(16) . . . . ?
C37 C38 N3 C41 -5.1(13) . . . . ?
C39 C38 N3 C41 175.8(10) . . . . ?
N7 C84 C85 C83 -179.7(15) . . . . ?
C81 C84 C85 C83 -1(2) . . . . ?
N7 C84 C85 C86 0(2) . . . . ?
C81 C84 C85 C86 179.0(13) . . . . ?
C42 N3 C41 C48 -7.5(15) . . . . ?
C38 N3 C41 C48 -177.0(8) . . . . ?
C38 N3 C42 O15 -1(3) . . . . ?
C41 N3 C42 O15 -169.2(17) . . . . ?
C38 N3 C42 C43 175.5(9) . . . . ?
C41 N3 C42 C43 7.5(16) . . . . ?
C76 C75 C74 C72 0.0(15) . . . . ?
C73 C72 C74 C75 -0.3(13) . . . . ?
C71 C72 C74 C75 178.1(10) . . . . ?
C69 N6 C65 C66 0.1(13) . . . . ?
Zn2 N6 C65 C66 177.6(8) . . . . ?
C73 C72 C71 C70 1.0(17) . . . . ?
C74 C72 C71 C70 -177.4(11) . . . . ?
C72 C71 C70 C68 0(2) . . . . ?
C67 C68 C70 C71 178.3(13) . . . . ?
C69 C68 C70 C71 -2.0(17) . . . . ?
N7 C88 C87 C86 -2(2) . . . . ?
C29 C30 C31 C32 -2.3(17) . . . . ?
N8 C81 C80 C79 -1.5(16) . . . . ?
C84 C81 C80 C79 179.3(10) . . . . ?
N8 C81 C80 C82 -176.1(11) . . . . ?
C84 C81 C80 C82 4.8(17) . . . . ?
C81 C80 C79 C78 1.0(18) . . . . ?
C82 C80 C79 C78 175.2(13) . . . . ?
N6 C65 C66 C67 -0.6(17) . . . . ?
C30 C31 C32 C27 1.6(17) . . . . ?
C28 C27 C32 C31 0.1(15) . . . . ?
C26 C27 C32 C31 178.2(9) . . . . ?
C80 C79 C78 C77 0.1(18) . . . . ?
N8 C77 C78 C79 -0.7(15) . . . . ?
O1 C1 O2 Zn1 31.0(9) . . . 3_556 ?
C2 C1 O2 Zn1 -147.9(4) . . . 3_556 ?
O14 C34 O13 Zn1 -11.2(9) . . . 1_565 ?
C40 C34 O13 Zn1 165.3(4) . . . 1_565 ?
O18 C50 O19 Zn2 -12.7(9) . . . 3_666 ?
C51 C50 O19 Zn2 166.8(4) . . . 3_666 ?
O19 C50 O18 Zn3 -6.7(10) . . . 3_666 ?
C51 C50 O18 Zn3 173.8(4) . . . 3_666 ?
O2 C1 O1 Zn4 15.3(10) . . . 3_556 ?
C2 C1 O1 Zn4 -165.8(4) . . . 3_556 ?
O13 C34 O14 Zn4 -33.9(11) . . . 1_565 ?
C40 C34 O14 Zn4 149.8(5) . . . 1_565 ?
C65 C66 C67 C68 1.6(19) . . . . ?
C69 C68 C67 C66 -1.9(17) . . . . ?
C70 C68 C67 C66 177.8(11) . . . . ?
N3 C41 C48 C43 4.4(12) . . . . ?
N3 C41 C48 C47 -175.0(6) . . . . ?
C47 C48 C43 C44 0.0 . . . . ?
C41 C48 C43 C44 -179.5(9) . . . . ?
C47 C48 C43 C42 179.2(9) . . . . ?
C41 C48 C43 C42 -0.3(11) . . . . ?
O15 C42 C43 C48 172.2(15) . . . . ?
N3 C42 C43 C48 -4.7(14) . . . . ?
O15 C42 C43 C44 -9(2) . . . . ?
N3 C42 C43 C44 174.5(8) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 C45 -179.0(12) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C43 C48 C47 C46 0.0 . . . . ?
C41 C48 C47 C46 179.4(12) . . . . ?
C79 C80 C82 C83 -178.7(17) . . . . ?
C81 C80 C82 C83 -4(2) . . . . ?
C80 C82 C83 C85 2(3) . . . . ?
C84 C85 C83 C82 1(3) . . . . ?
C86 C85 C83 C82 -178.6(19) . . . . ?
C88 C87 C86 C85 1(3) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
C83 C85 C86 C87 179.3(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.144
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-6
_database_code_depnum_ccdc_archive 'CCDC 1419212'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H19 N3 O6 Zn, H2 O'
_chemical_formula_sum            'C28 H21 N3 O7 Zn'
_chemical_formula_weight         576.87

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.5144(5)
_cell_length_b                   18.7601(7)
_cell_length_c                   13.7258(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.244(4)
_cell_angle_gamma                90.00
_cell_volume                     2448.05(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5797
_cell_measurement_theta_min      2.5586
_cell_measurement_theta_max      27.4817

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184.0
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   crystalclear

_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         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15360
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4320
_reflns_number_gt                3895
_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)+(0.0341P)²+1.6387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4320
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0741
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67197(2) 0.150733(12) 0.882347(17) 0.02627(9) Uani 1 1 d . . .
O1 O 0.58006(18) 0.08271(8) 0.79471(11) 0.0396(4) Uani 1 1 d . . .
O2 O 0.5800(2) -0.01157(9) 0.89276(14) 0.0641(6) Uani 1 1 d . . .
O2W O 0.57165(18) 0.12534(8) 1.01199(12) 0.0434(4) Uani 1 1 d . . .
H2WA H 0.5234 0.0860 1.0053 0.065 Uiso 1 1 d R . .
H2WB H 0.5140 0.1593 1.0273 0.065 Uiso 1 1 d R . .
O3 O 0.49558(18) -0.24961(8) 0.71989(12) 0.0429(4) Uani 1 1 d . . .
O4 O 0.35682(17) -0.24678(7) 0.58685(11) 0.0347(4) Uani 1 1 d . . .
O5 O 0.32566(18) 0.12931(8) 0.53040(12) 0.0395(4) Uani 1 1 d . . .
N1 N 0.28218(18) 0.00910(9) 0.49948(12) 0.0279(4) Uani 1 1 d . . .
N2 N 0.87306(19) 0.12318(9) 0.94104(13) 0.0302(4) Uani 1 1 d . . .
N3 N 0.81542(18) 0.17820(9) 0.76180(12) 0.0284(4) Uani 1 1 d . . .
C1 C 0.5589(2) 0.01750(11) 0.81243(16) 0.0325(5) Uani 1 1 d . . .
C2 C 0.4965(2) -0.02436(11) 0.72748(15) 0.0282(4) Uani 1 1 d . . .
C3 C 0.5007(2) -0.09844(11) 0.72787(16) 0.0297(5) Uani 1 1 d . . .
H3 H 0.5449 -0.1226 0.7797 0.036 Uiso 1 1 calc R . .
C4 C 0.4328(2) -0.21650(10) 0.65337(15) 0.0280(5) Uani 1 1 d . . .
C5 C 0.4385(2) -0.13606(10) 0.65060(15) 0.0257(4) Uani 1 1 d . . .
C6 C 0.3721(2) -0.09967(10) 0.57377(15) 0.0268(4) Uani 1 1 d . . .
H6 H 0.3318 -0.1251 0.5217 0.032 Uiso 1 1 calc R . .
C7 C 0.3649(2) -0.02559(10) 0.57358(15) 0.0258(4) Uani 1 1 d . . .
C8 C 0.4302(2) 0.01219(10) 0.65035(15) 0.0279(4) Uani 1 1 d . . .
H8 H 0.4294 0.0618 0.6500 0.033 Uiso 1 1 calc R . .
C9 C 0.2621(2) 0.08165(11) 0.48695(15) 0.0296(5) Uani 1 1 d . . .
C10 C 0.1440(2) 0.08933(11) 0.41429(15) 0.0304(5) Uani 1 1 d . . .
C11 C 0.0966(2) 0.02270(11) 0.38615(15) 0.0315(5) Uani 1 1 d . . .
C12 C 0.1877(2) -0.03285(11) 0.43455(16) 0.0330(5) Uani 1 1 d . . .
H12A H 0.1323 -0.0660 0.4713 0.040 Uiso 1 1 calc R . .
H12B H 0.2401 -0.0591 0.3871 0.040 Uiso 1 1 calc R . .
C13 C 0.0771(3) 0.15120(12) 0.38124(18) 0.0398(6) Uani 1 1 d . . .
H13 H 0.1116 0.1960 0.3987 0.048 Uiso 1 1 calc R . .
C14 C -0.0419(3) 0.14386(13) 0.32190(18) 0.0437(6) Uani 1 1 d . . .
H14 H -0.0895 0.1843 0.2994 0.052 Uiso 1 1 calc R . .
C15 C -0.0921(3) 0.07663(13) 0.29502(17) 0.0406(6) Uani 1 1 d . . .
H15 H -0.1737 0.0729 0.2558 0.049 Uiso 1 1 calc R . .
C16 C -0.0227(3) 0.01523(13) 0.32550(16) 0.0379(5) Uani 1 1 d . . .
H16 H -0.0549 -0.0295 0.3060 0.045 Uiso 1 1 calc R . .
C17 C 0.7856(3) 0.20388(11) 0.67328(16) 0.0352(5) Uani 1 1 d . . .
H17 H 0.6919 0.2114 0.6544 0.042 Uiso 1 1 calc R . .
C18 C 0.8890(3) 0.22007(13) 0.60719(17) 0.0435(6) Uani 1 1 d . . .
H18 H 0.8639 0.2376 0.5456 0.052 Uiso 1 1 calc R . .
C19 C 1.0275(3) 0.20984(13) 0.63392(18) 0.0446(6) Uani 1 1 d . . .
H19 H 1.0975 0.2214 0.5911 0.053 Uiso 1 1 calc R . .
C20 C 1.0634(2) 0.18178(12) 0.72632(17) 0.0368(5) Uani 1 1 d . . .
C21 C 1.2047(3) 0.16771(15) 0.7602(2) 0.0488(6) Uani 1 1 d . . .
H21 H 1.2783 0.1777 0.7197 0.059 Uiso 1 1 calc R . .
C22 C 1.2333(3) 0.14036(15) 0.8492(2) 0.0510(7) Uani 1 1 d . . .
H22 H 1.3264 0.1320 0.8693 0.061 Uiso 1 1 calc R . .
C23 C 1.1234(2) 0.12388(13) 0.91379(18) 0.0400(5) Uani 1 1 d . . .
C24 C 0.9832(2) 0.13716(11) 0.88365(16) 0.0296(5) Uani 1 1 d . . .
C25 C 0.9523(2) 0.16651(11) 0.78793(15) 0.0284(5) Uani 1 1 d . . .
C26 C 1.1478(3) 0.09483(15) 1.0069(2) 0.0519(7) Uani 1 1 d . . .
H26 H 1.2392 0.0855 1.0299 0.062 Uiso 1 1 calc R . .
C27 C 1.0375(3) 0.08036(16) 1.0637(2) 0.0551(7) Uani 1 1 d . . .
H27 H 1.0526 0.0606 1.1254 0.066 Uiso 1 1 calc R . .
C28 C 0.9010(3) 0.09554(14) 1.02839(17) 0.0434(6) Uani 1 1 d . . .
H28 H 0.8264 0.0858 1.0681 0.052 Uiso 1 1 calc R . .
O1W O 0.4074(2) 0.22692(9) 1.08961(14) 0.0550(5) Uani 1 1 d G . .
H1WA H 0.4366 0.2329 1.1484 0.083 Uiso 1 1 d G . .
H1WB H 0.4037 0.2670 1.0606 0.083 Uiso 1 1 d G . .


_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 O1 1.9385(15) . ?
Zn1 O4 1.9898(14) 2_656 ?
Zn1 O2W 2.1066(16) . ?
Zn1 N2 2.1109(18) . ?
Zn1 N3 2.2457(17) . ?
O1 C1 1.265(3) . ?
O2 C1 1.239(3) . ?
O2W H2WA 0.8719 . ?
O2W H2WB 0.8715 . ?
O3 C4 1.238(3) . ?
O4 C4 1.276(3) . ?
O4 Zn1 1.9898(14) 2_646 ?
O5 C9 1.222(3) . ?
N1 C9 1.384(3) . ?
N1 C7 1.419(3) . ?
N1 C12 1.469(3) . ?
N2 C28 1.324(3) . ?
N2 C24 1.361(3) . ?
N3 C17 1.327(3) . ?
N3 C25 1.355(3) . ?
C1 C2 1.508(3) . ?
C2 C3 1.390(3) . ?
C2 C8 1.392(3) . ?
C3 C5 1.387(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.511(3) . ?
C5 C6 1.388(3) . ?
C6 C7 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.480(3) . ?
C10 C11 1.379(3) . ?
C10 C13 1.392(3) . ?
C11 C16 1.388(3) . ?
C11 C12 1.495(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.398(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.368(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.403(3) . ?
C19 H19 0.9300 . ?
C20 C25 1.408(3) . ?
C20 C21 1.429(4) . ?
C21 C22 1.343(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.431(4) . ?
C22 H22 0.9300 . ?
C23 C26 1.401(4) . ?
C23 C24 1.404(3) . ?
C24 C25 1.444(3) . ?
C26 C27 1.359(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.397(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?

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
O1 Zn1 O4 134.86(7) . 2_656 ?
O1 Zn1 O2W 99.61(7) . . ?
O4 Zn1 O2W 88.18(6) 2_656 . ?
O1 Zn1 N2 117.11(7) . . ?
O4 Zn1 N2 106.61(7) 2_656 . ?
O2W Zn1 N2 93.22(7) . . ?
O1 Zn1 N3 88.07(7) . . ?
O4 Zn1 N3 91.58(6) 2_656 . ?
O2W Zn1 N3 169.38(7) . . ?
N2 Zn1 N3 76.67(7) . . ?
C1 O1 Zn1 126.07(14) . . ?
Zn1 O2W H2WA 110.9 . . ?
Zn1 O2W H2WB 110.4 . . ?
H2WA O2W H2WB 108.0 . . ?
C4 O4 Zn1 110.92(13) . 2_646 ?
C9 N1 C7 127.58(17) . . ?
C9 N1 C12 111.90(17) . . ?
C7 N1 C12 119.86(16) . . ?
C28 N2 C24 117.89(19) . . ?
C28 N2 Zn1 126.06(16) . . ?
C24 N2 Zn1 116.03(14) . . ?
C17 N3 C25 118.01(19) . . ?
C17 N3 Zn1 130.06(15) . . ?
C25 N3 Zn1 111.93(13) . . ?
O2 C1 O1 125.1(2) . . ?
O2 C1 C2 120.26(19) . . ?
O1 C1 C2 114.57(19) . . ?
C3 C2 C8 120.49(19) . . ?
C3 C2 C1 120.49(19) . . ?
C8 C2 C1 118.98(18) . . ?
C5 C3 C2 119.64(19) . . ?
C5 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
O3 C4 O4 123.22(19) . . ?
O3 C4 C5 120.19(19) . . ?
O4 C4 C5 116.54(18) . . ?
C3 C5 C6 119.91(18) . . ?
C3 C5 C4 120.25(18) . . ?
C6 C5 C4 119.66(18) . . ?
C5 C6 C7 120.91(19) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.04(19) . . ?
C6 C7 N1 119.02(18) . . ?
C8 C7 N1 121.75(17) . . ?
C2 C8 C7 119.96(18) . . ?
C2 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O5 C9 N1 126.6(2) . . ?
O5 C9 C10 127.30(19) . . ?
N1 C9 C10 106.09(18) . . ?
C11 C10 C13 121.6(2) . . ?
C11 C10 C9 109.39(18) . . ?
C13 C10 C9 128.8(2) . . ?
C10 C11 C16 120.7(2) . . ?
C10 C11 C12 109.25(19) . . ?
C16 C11 C12 130.0(2) . . ?
N1 C12 C11 103.09(16) . . ?
N1 C12 H12A 111.1 . . ?
C11 C12 H12A 111.1 . . ?
N1 C12 H12B 111.1 . . ?
C11 C12 H12B 111.1 . . ?
H12A C12 H12B 109.1 . . ?
C14 C13 C10 117.7(2) . . ?
C14 C13 H13 121.1 . . ?
C10 C13 H13 121.1 . . ?
C13 C14 C15 120.9(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 117.8(2) . . ?
C15 C16 H16 121.1 . . ?
C11 C16 H16 121.1 . . ?
N3 C17 C18 122.9(2) . . ?
N3 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.5(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C25 117.2(2) . . ?
C19 C20 C21 123.8(2) . . ?
C25 C20 C21 119.0(2) . . ?
C22 C21 C20 121.4(2) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C26 C23 C24 117.4(2) . . ?
C26 C23 C22 123.4(2) . . ?
C24 C23 C22 119.2(2) . . ?
N2 C24 C23 122.7(2) . . ?
N2 C24 C25 117.80(19) . . ?
C23 C24 C25 119.5(2) . . ?
N3 C25 C20 123.0(2) . . ?
N3 C25 C24 117.48(18) . . ?
C20 C25 C24 119.6(2) . . ?
C27 C26 C23 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C23 C26 H26 120.1 . . ?
C26 C27 C28 119.2(2) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
N2 C28 C27 123.0(2) . . ?
N2 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
H1WA O1W H1WB 109.4 . . ?

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
O4 Zn1 O1 C1 -142.40(18) 2_656 . . . ?
O2W Zn1 O1 C1 -45.3(2) . . . . ?
N2 Zn1 O1 C1 53.3(2) . . . . ?
N3 Zn1 O1 C1 127.30(19) . . . . ?
O1 Zn1 N2 C28 -98.5(2) . . . . ?
O4 Zn1 N2 C28 93.1(2) 2_656 . . . ?
O2W Zn1 N2 C28 4.1(2) . . . . ?
N3 Zn1 N2 C28 -179.2(2) . . . . ?
O1 Zn1 N2 C24 83.29(16) . . . . ?
O4 Zn1 N2 C24 -85.13(15) 2_656 . . . ?
O2W Zn1 N2 C24 -174.19(15) . . . . ?
N3 Zn1 N2 C24 2.51(14) . . . . ?
O1 Zn1 N3 C17 60.01(18) . . . . ?
O4 Zn1 N3 C17 -74.83(18) 2_656 . . . ?
O2W Zn1 N3 C17 -163.4(3) . . . . ?
N2 Zn1 N3 C17 178.47(19) . . . . ?
O1 Zn1 N3 C25 -120.88(14) . . . . ?
O4 Zn1 N3 C25 104.28(14) 2_656 . . . ?
O2W Zn1 N3 C25 15.7(4) . . . . ?
N2 Zn1 N3 C25 -2.42(13) . . . . ?
Zn1 O1 C1 O2 8.3(4) . . . . ?
Zn1 O1 C1 C2 -174.77(14) . . . . ?
O2 C1 C2 C3 -19.3(3) . . . . ?
O1 C1 C2 C3 163.6(2) . . . . ?
O2 C1 C2 C8 158.3(2) . . . . ?
O1 C1 C2 C8 -18.8(3) . . . . ?
C8 C2 C3 C5 0.2(3) . . . . ?
C1 C2 C3 C5 177.77(19) . . . . ?
Zn1 O4 C4 O3 9.6(3) 2_646 . . . ?
Zn1 O4 C4 C5 -167.69(14) 2_646 . . . ?
C2 C3 C5 C6 -0.3(3) . . . . ?
C2 C3 C5 C4 -175.53(19) . . . . ?
O3 C4 C5 C3 -7.2(3) . . . . ?
O4 C4 C5 C3 170.25(19) . . . . ?
O3 C4 C5 C6 177.6(2) . . . . ?
O4 C4 C5 C6 -5.0(3) . . . . ?
C3 C5 C6 C7 -1.0(3) . . . . ?
C4 C5 C6 C7 174.26(18) . . . . ?
C5 C6 C7 C8 2.4(3) . . . . ?
C5 C6 C7 N1 -172.74(18) . . . . ?
C9 N1 C7 C6 -179.9(2) . . . . ?
C12 N1 C7 C6 10.1(3) . . . . ?
C9 N1 C7 C8 5.1(3) . . . . ?
C12 N1 C7 C8 -164.84(19) . . . . ?
C3 C2 C8 C7 1.2(3) . . . . ?
C1 C2 C8 C7 -176.40(19) . . . . ?
C6 C7 C8 C2 -2.5(3) . . . . ?
N1 C7 C8 C2 172.49(19) . . . . ?
C7 N1 C9 O5 9.7(4) . . . . ?
C12 N1 C9 O5 -179.7(2) . . . . ?
C7 N1 C9 C10 -167.57(18) . . . . ?
C12 N1 C9 C10 3.0(2) . . . . ?
O5 C9 C10 C11 -176.9(2) . . . . ?
N1 C9 C10 C11 0.4(2) . . . . ?
O5 C9 C10 C13 -1.9(4) . . . . ?
N1 C9 C10 C13 175.4(2) . . . . ?
C13 C10 C11 C16 -1.7(3) . . . . ?
C9 C10 C11 C16 173.7(2) . . . . ?
C13 C10 C11 C12 -179.0(2) . . . . ?
C9 C10 C11 C12 -3.6(2) . . . . ?
C9 N1 C12 C11 -5.0(2) . . . . ?
C7 N1 C12 C11 166.42(17) . . . . ?
C10 C11 C12 N1 5.1(2) . . . . ?
C16 C11 C12 N1 -171.8(2) . . . . ?
C11 C10 C13 C14 2.3(4) . . . . ?
C9 C10 C13 C14 -172.2(2) . . . . ?
C10 C13 C14 C15 -0.8(4) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C11 1.8(3) . . . . ?
C10 C11 C16 C15 -0.3(3) . . . . ?
C12 C11 C16 C15 176.3(2) . . . . ?
C25 N3 C17 C18 -0.9(3) . . . . ?
Zn1 N3 C17 C18 178.18(16) . . . . ?
N3 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 1.4(4) . . . . ?
C18 C19 C20 C25 -1.0(3) . . . . ?
C18 C19 C20 C21 178.6(2) . . . . ?
C19 C20 C21 C22 -179.6(3) . . . . ?
C25 C20 C21 C22 0.0(4) . . . . ?
C20 C21 C22 C23 0.3(4) . . . . ?
C21 C22 C23 C26 179.5(3) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C28 N2 C24 C23 -0.4(3) . . . . ?
Zn1 N2 C24 C23 177.98(17) . . . . ?
C28 N2 C24 C25 179.3(2) . . . . ?
Zn1 N2 C24 C25 -2.3(2) . . . . ?
C26 C23 C24 N2 0.2(3) . . . . ?
C22 C23 C24 N2 -179.7(2) . . . . ?
C26 C23 C24 C25 -179.5(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C17 N3 C25 C20 1.4(3) . . . . ?
Zn1 N3 C25 C20 -177.86(16) . . . . ?
C17 N3 C25 C24 -178.73(18) . . . . ?
Zn1 N3 C25 C24 2.0(2) . . . . ?
C19 C20 C25 N3 -0.5(3) . . . . ?
C21 C20 C25 N3 180.0(2) . . . . ?
C19 C20 C25 C24 179.6(2) . . . . ?
C21 C20 C25 C24 0.1(3) . . . . ?
N2 C24 C25 N3 0.0(3) . . . . ?
C23 C24 C25 N3 179.76(19) . . . . ?
N2 C24 C25 C20 179.96(19) . . . . ?
C23 C24 C25 C20 -0.3(3) . . . . ?
C24 C23 C26 C27 0.4(4) . . . . ?
C22 C23 C26 C27 -179.7(3) . . . . ?
C23 C26 C27 C28 -0.7(4) . . . . ?
C24 N2 C28 C27 0.1(4) . . . . ?
Zn1 N2 C28 C27 -178.2(2) . . . . ?
C26 C27 C28 N2 0.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound-7
_database_code_depnum_ccdc_archive 'CCDC 1419213'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H19 N3 O6 Zn, H2 O'
_chemical_formula_sum            'C26 H21 N3 O7 Zn'
_chemical_formula_weight         552.85

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.6783(4)
_cell_length_b                   18.8256(7)
_cell_length_c                   14.1402(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.928(4)
_cell_angle_gamma                90.00
_cell_volume                     2308.84(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2666
_cell_measurement_theta_min      2.9950
_cell_measurement_theta_max      27.3100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136.0
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_process_details   crystalclear

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8515
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4049
_reflns_number_gt                3263
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0288P)²+1.0186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4049
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32300(3) 0.350143(16) 0.87942(2) 0.02391(11) Uani 1 1 d . . .
O1 O 0.4373(2) 0.41710(10) 0.80492(14) 0.0390(5) Uani 1 1 d . . .
O1W O 0.4084(2) 0.37217(11) 1.01701(13) 0.0345(5) Uani 1 1 d . . .
H1WA H 0.4538 0.4131 1.0188 0.052 Uiso 1 1 d R . .
H1WB H 0.4746 0.3401 1.0348 0.052 Uiso 1 1 d R . .
O2 O 0.4176(3) 0.51294(12) 0.89470(15) 0.0570(7) Uani 1 1 d . . .
O3 O 0.4578(2) 0.74888(11) 0.71631(14) 0.0395(5) Uani 1 1 d . . .
O4 O 0.6260(2) 0.74874(10) 0.60139(13) 0.0336(5) Uani 1 1 d . . .
O5 O 0.6712(2) 0.37482(10) 0.54494(14) 0.0395(5) Uani 1 1 d . . .
N1 N 0.7152(2) 0.49473(12) 0.51600(15) 0.0274(5) Uani 1 1 d . . .
N2 N 0.1792(2) 0.32316(12) 0.75306(15) 0.0287(5) Uani 1 1 d . . .
N3 N 0.0951(2) 0.37105(12) 0.91971(16) 0.0289(5) Uani 1 1 d . . .
C1 C 0.4488(3) 0.48311(15) 0.82033(19) 0.0269(6) Uani 1 1 d . . .
C2 C 0.5098(3) 0.52577(15) 0.73908(19) 0.0261(6) Uani 1 1 d . . .
C3 C 0.4947(3) 0.59892(14) 0.73752(18) 0.0261(6) Uani 1 1 d . . .
H3 H 0.4460 0.6222 0.7863 0.031 Uiso 1 1 calc R . .
C4 C 0.5525(3) 0.63757(14) 0.66290(19) 0.0256(6) Uani 1 1 d . . .
C5 C 0.5421(3) 0.71739(14) 0.66093(19) 0.0270(6) Uani 1 1 d . . .
C6 C 0.6241(3) 0.60211(14) 0.59031(19) 0.0269(6) Uani 1 1 d . . .
H6 H 0.6639 0.6280 0.5407 0.032 Uiso 1 1 calc R . .
C7 C 0.6374(3) 0.52849(14) 0.59054(18) 0.0258(6) Uani 1 1 d . . .
C8 C 0.5794(3) 0.49016(14) 0.66603(18) 0.0269(6) Uani 1 1 d . . .
H8 H 0.5875 0.4409 0.6673 0.032 Uiso 1 1 calc R . .
C9 C 0.7974(3) 0.53732(14) 0.44717(19) 0.0306(7) Uani 1 1 d . . .
H9A H 0.8713 0.5689 0.4784 0.037 Uiso 1 1 calc R . .
H9B H 0.7264 0.5652 0.4079 0.037 Uiso 1 1 calc R . .
C10 C 0.7301(3) 0.42291(15) 0.49983(19) 0.0288(6) Uani 1 1 d . . .
C11 C 0.8328(3) 0.41582(16) 0.41974(19) 0.0300(6) Uani 1 1 d . . .
C12 C 0.8765(3) 0.48231(15) 0.39037(19) 0.0308(7) Uani 1 1 d . . .
C13 C 0.9807(3) 0.49030(17) 0.3194(2) 0.0405(8) Uani 1 1 d . . .
H13 H 1.0097 0.5352 0.2991 0.049 Uiso 1 1 calc R . .
C14 C 1.0407(4) 0.43002(19) 0.2795(2) 0.0462(8) Uani 1 1 d . . .
H14 H 1.1128 0.4343 0.2326 0.055 Uiso 1 1 calc R . .
C15 C 0.9950(4) 0.36332(18) 0.3080(2) 0.0494(9) Uani 1 1 d . . .
H15 H 1.0362 0.3234 0.2796 0.059 Uiso 1 1 calc R . .
C16 C 0.8895(4) 0.35482(17) 0.3778(2) 0.0410(8) Uani 1 1 d . . .
H16 H 0.8574 0.3099 0.3962 0.049 Uiso 1 1 calc R . .
C17 C 0.2298(3) 0.29860(16) 0.6708(2) 0.0366(7) Uani 1 1 d . . .
H17 H 0.3354 0.2976 0.6617 0.044 Uiso 1 1 calc R . .
C18 C 0.1319(4) 0.27477(18) 0.5994(2) 0.0450(8) Uani 1 1 d . . .
H18 H 0.1706 0.2579 0.5431 0.054 Uiso 1 1 calc R . .
C19 C -0.0230(4) 0.27631(18) 0.6126(2) 0.0473(8) Uani 1 1 d . . .
H19 H -0.0912 0.2597 0.5655 0.057 Uiso 1 1 calc R . .
C20 C -0.0780(4) 0.30249(17) 0.6957(2) 0.0421(8) Uani 1 1 d . . .
H20 H -0.1833 0.3042 0.7055 0.051 Uiso 1 1 calc R . .
C21 C 0.0271(3) 0.32625(15) 0.7649(2) 0.0292(6) Uani 1 1 d . . .
C22 C -0.0202(3) 0.35639(15) 0.8562(2) 0.0297(7) Uani 1 1 d . . .
C23 C -0.1725(3) 0.37185(19) 0.8751(2) 0.0475(9) Uani 1 1 d . . .
H23 H -0.2512 0.3614 0.8310 0.057 Uiso 1 1 calc R . .
C24 C -0.2049(4) 0.4028(2) 0.9602(3) 0.0557(10) Uani 1 1 d . . .
H24 H -0.3061 0.4143 0.9736 0.067 Uiso 1 1 calc R . .
C25 C -0.0896(4) 0.4167(2) 1.0249(2) 0.0506(9) Uani 1 1 d . . .
H25 H -0.1107 0.4370 1.0830 0.061 Uiso 1 1 calc R . .
C26 C 0.0587(3) 0.40000(17) 1.0026(2) 0.0399(8) Uani 1 1 d . . .
H26 H 0.1377 0.4092 1.0470 0.048 Uiso 1 1 calc R . .
O2W O 0.4088(3) 0.73061(12) 0.90698(15) 0.0482(6) Uani 1 1 d G . .
H2WA H 0.4165 0.7323 0.8473 0.072 Uiso 1 1 d G . .
H2WB H 0.4009 0.7725 0.9287 0.072 Uiso 1 1 d G . .


_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 O1 1.9372(18) . ?
Zn1 O4 1.9763(19) 2_646 ?
Zn1 O1W 2.0999(18) . ?
Zn1 N3 2.114(2) . ?
Zn1 N2 2.204(2) . ?
O1 C1 1.265(3) . ?
O1W H1WA 0.8662 . ?
O1W H1WB 0.8655 . ?
O2 C1 1.230(3) . ?
O3 C5 1.240(3) . ?
O4 C5 1.276(3) . ?
O4 Zn1 1.9763(19) 2_656 ?
O5 C10 1.229(3) . ?
N1 C10 1.378(3) . ?
N1 C7 1.421(3) . ?
N1 C9 1.465(3) . ?
N2 C21 1.337(3) . ?
N2 C17 1.339(3) . ?
N3 C26 1.339(3) . ?
N3 C22 1.350(3) . ?
C1 C2 1.512(4) . ?
C2 C3 1.383(4) . ?
C2 C8 1.387(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.389(4) . ?
C4 C5 1.506(3) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(4) . ?
C8 H8 0.9300 . ?
C9 C12 1.492(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.471(4) . ?
C11 C12 1.376(4) . ?
C11 C16 1.390(4) . ?
C12 C13 1.382(4) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.364(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.482(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.375(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
O2W H2WA 0.8497 . ?
O2W H2WB 0.8501 . ?

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
O1 Zn1 O4 125.94(8) . 2_646 ?
O1 Zn1 O1W 101.78(8) . . ?
O4 Zn1 O1W 89.61(8) 2_646 . ?
O1 Zn1 N3 121.75(9) . . ?
O4 Zn1 N3 110.49(8) 2_646 . ?
O1W Zn1 N3 91.02(8) . . ?
O1 Zn1 N2 89.73(9) . . ?
O4 Zn1 N2 90.38(8) 2_646 . ?
O1W Zn1 N2 165.74(7) . . ?
N3 Zn1 N2 75.65(8) . . ?
C1 O1 Zn1 125.77(17) . . ?
Zn1 O1W H1WA 110.5 . . ?
Zn1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 108.4 . . ?
C5 O4 Zn1 119.08(17) . 2_656 ?
C10 N1 C7 127.7(2) . . ?
C10 N1 C9 112.1(2) . . ?
C7 N1 C9 120.2(2) . . ?
C21 N2 C17 118.5(3) . . ?
C21 N2 Zn1 115.02(18) . . ?
C17 N2 Zn1 126.20(19) . . ?
C26 N3 C22 118.3(2) . . ?
C26 N3 Zn1 124.16(19) . . ?
C22 N3 Zn1 117.51(17) . . ?
O2 C1 O1 125.3(3) . . ?
O2 C1 C2 120.0(2) . . ?
O1 C1 C2 114.7(2) . . ?
C3 C2 C8 120.8(2) . . ?
C3 C2 C1 120.4(2) . . ?
C8 C2 C1 118.8(2) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C6 C4 C3 119.4(3) . . ?
C6 C4 C5 119.6(2) . . ?
C3 C4 C5 120.9(2) . . ?
O3 C5 O4 123.9(3) . . ?
O3 C5 C4 120.1(2) . . ?
O4 C5 C4 116.0(2) . . ?
C4 C6 C7 121.1(2) . . ?
C4 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 119.0(2) . . ?
C6 C7 N1 119.0(2) . . ?
C8 C7 N1 121.9(2) . . ?
C2 C8 C7 119.8(3) . . ?
C2 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C9 C12 102.8(2) . . ?
N1 C9 H9A 111.2 . . ?
C12 C9 H9A 111.2 . . ?
N1 C9 H9B 111.2 . . ?
C12 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
O5 C10 N1 126.4(3) . . ?
O5 C10 C11 127.3(3) . . ?
N1 C10 C11 106.2(2) . . ?
C12 C11 C16 121.2(3) . . ?
C12 C11 C10 109.3(2) . . ?
C16 C11 C10 129.5(3) . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 C9 109.4(2) . . ?
C13 C12 C9 129.8(3) . . ?
C14 C13 C12 118.3(3) . . ?
C14 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 117.6(3) . . ?
C15 C16 H16 121.2 . . ?
C11 C16 H16 121.2 . . ?
N2 C17 C18 122.6(3) . . ?
N2 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.8(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
N2 C21 C20 121.7(3) . . ?
N2 C21 C22 115.4(2) . . ?
C20 C21 C22 122.8(3) . . ?
N3 C22 C23 121.2(3) . . ?
N3 C22 C21 115.9(2) . . ?
C23 C22 C21 122.8(3) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 120.2(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 118.5(3) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
N3 C26 C25 123.0(3) . . ?
N3 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
H2WA O2W H2WB 109.5 . . ?

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
O4 Zn1 O1 C1 -149.5(2) 2_646 . . . ?
O1W Zn1 O1 C1 -51.3(2) . . . . ?
N3 Zn1 O1 C1 47.3(3) . . . . ?
N2 Zn1 O1 C1 120.2(2) . . . . ?
O1 Zn1 N2 C21 -128.7(2) . . . . ?
O4 Zn1 N2 C21 105.3(2) 2_646 . . . ?
O1W Zn1 N2 C21 15.4(5) . . . . ?
N3 Zn1 N2 C21 -5.76(19) . . . . ?
O1 Zn1 N2 C17 57.5(2) . . . . ?
O4 Zn1 N2 C17 -68.4(2) 2_646 . . . ?
O1W Zn1 N2 C17 -158.3(3) . . . . ?
N3 Zn1 N2 C17 -179.5(3) . . . . ?
O1 Zn1 N3 C26 -94.5(2) . . . . ?
O4 Zn1 N3 C26 100.0(2) 2_646 . . . ?
O1W Zn1 N3 C26 10.0(2) . . . . ?
N2 Zn1 N3 C26 -175.1(3) . . . . ?
O1 Zn1 N3 C22 83.1(2) . . . . ?
O4 Zn1 N3 C22 -82.4(2) 2_646 . . . ?
O1W Zn1 N3 C22 -172.3(2) . . . . ?
N2 Zn1 N3 C22 2.58(19) . . . . ?
Zn1 O1 C1 O2 16.1(4) . . . . ?
Zn1 O1 C1 C2 -165.33(17) . . . . ?
O2 C1 C2 C3 -16.4(4) . . . . ?
O1 C1 C2 C3 164.9(2) . . . . ?
O2 C1 C2 C8 164.2(3) . . . . ?
O1 C1 C2 C8 -14.5(4) . . . . ?
C8 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C6 0.4(4) . . . . ?
C2 C3 C4 C5 -178.1(2) . . . . ?
Zn1 O4 C5 O3 19.2(4) 2_656 . . . ?
Zn1 O4 C5 C4 -159.44(17) 2_656 . . . ?
C6 C4 C5 O3 168.4(2) . . . . ?
C3 C4 C5 O3 -13.1(4) . . . . ?
C6 C4 C5 O4 -12.9(4) . . . . ?
C3 C4 C5 O4 165.5(2) . . . . ?
C3 C4 C6 C7 0.7(4) . . . . ?
C5 C4 C6 C7 179.2(2) . . . . ?
C4 C6 C7 C8 -1.0(4) . . . . ?
C4 C6 C7 N1 -178.3(2) . . . . ?
C10 N1 C7 C6 -174.7(3) . . . . ?
C9 N1 C7 C6 8.0(4) . . . . ?
C10 N1 C7 C8 8.0(4) . . . . ?
C9 N1 C7 C8 -169.3(2) . . . . ?
C3 C2 C8 C7 1.0(4) . . . . ?
C1 C2 C8 C7 -179.6(2) . . . . ?
C6 C7 C8 C2 0.1(4) . . . . ?
N1 C7 C8 C2 177.4(2) . . . . ?
C10 N1 C9 C12 -4.4(3) . . . . ?
C7 N1 C9 C12 173.4(2) . . . . ?
C7 N1 C10 O5 4.0(5) . . . . ?
C9 N1 C10 O5 -178.4(3) . . . . ?
C7 N1 C10 C11 -174.7(2) . . . . ?
C9 N1 C10 C11 2.8(3) . . . . ?
O5 C10 C11 C12 -178.7(3) . . . . ?
N1 C10 C11 C12 0.1(3) . . . . ?
O5 C10 C11 C16 -1.5(5) . . . . ?
N1 C10 C11 C16 177.3(3) . . . . ?
C16 C11 C12 C13 -1.4(4) . . . . ?
C10 C11 C12 C13 176.1(3) . . . . ?
C16 C11 C12 C9 179.7(3) . . . . ?
C10 C11 C12 C9 -2.9(3) . . . . ?
N1 C9 C12 C11 4.3(3) . . . . ?
N1 C9 C12 C13 -174.5(3) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C9 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C11 -1.2(5) . . . . ?
C12 C11 C16 C15 2.2(4) . . . . ?
C10 C11 C16 C15 -174.7(3) . . . . ?
C21 N2 C17 C18 -1.8(4) . . . . ?
Zn1 N2 C17 C18 171.8(2) . . . . ?
N2 C17 C18 C19 0.2(5) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C17 N2 C21 C20 2.3(4) . . . . ?
Zn1 N2 C21 C20 -172.0(2) . . . . ?
C17 N2 C21 C22 -177.9(3) . . . . ?
Zn1 N2 C21 C22 7.9(3) . . . . ?
C19 C20 C21 N2 -1.1(5) . . . . ?
C19 C20 C21 C22 179.0(3) . . . . ?
C26 N3 C22 C23 1.1(4) . . . . ?
Zn1 N3 C22 C23 -176.7(2) . . . . ?
C26 N3 C22 C21 178.4(3) . . . . ?
Zn1 N3 C22 C21 0.6(3) . . . . ?
N2 C21 C22 N3 -5.8(4) . . . . ?
C20 C21 C22 N3 174.1(3) . . . . ?
N2 C21 C22 C23 171.5(3) . . . . ?
C20 C21 C22 C23 -8.6(5) . . . . ?
N3 C22 C23 C24 0.2(5) . . . . ?
C21 C22 C23 C24 -177.0(3) . . . . ?
C22 C23 C24 C25 -1.2(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C22 N3 C26 C25 -1.4(5) . . . . ?
Zn1 N3 C26 C25 176.3(2) . . . . ?
C24 C25 C26 N3 0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.064

#=========================END
