# 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_gm938g
_database_code_depnum_ccdc_archive 'CCDC 1426269'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;
_audit_creation_date             2011-10-14
_audit_creation_method           
;
  Olex2 1.1
  (compiled Sep  7 2011 21:07:27, GUI svn.r3853)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H60 N24 O4 Zn4, 4(N O3), 4(C H4 O)'
_chemical_formula_sum            'C64 H76 N28 O20 Zn4'
_chemical_formula_weight         1819.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           86
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 '-y, x+1/2, z+1/2'
4 'y+1/2, -x, z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 'y, -x-1/2, -z-1/2'
8 '-y-1/2, x, -z-1/2'

_cell_length_a                   13.836(2)
_cell_length_b                   13.836(2)
_cell_length_c                   19.957(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3820.7(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9891
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  0.7312
_exptl_absorpt_correction_T_min  0.6678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular blocks'
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            96597
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.08
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_number_gt                3384
_reflns_number_total             3911
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.182
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0432P)²+8.0475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1207
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.68802(2) 0.56246(2) 0.268193(17) 0.02249(13) Uani 1 1 d . . .
O1 O 0.62678(15) 0.70016(15) 0.29098(10) 0.0229(4) Uani 1 1 d . . .
C1 C 0.6249(2) 0.7225(2) 0.35292(15) 0.0234(6) Uani 1 1 d . . .
N4 N 0.5820(2) 0.79912(19) 0.38028(13) 0.0286(6) Uani 1 1 d . . .
N2 N 0.71062(19) 0.58304(18) 0.37036(13) 0.0254(5) Uani 1 1 d . . .
N1 N 0.6698(2) 0.66261(19) 0.39773(13) 0.0284(6) Uani 1 1 d . . .
H1 H 0.6719 0.6749 0.4410 0.034 Uiso 1 1 calc R . .
N5 N 0.54408(18) 0.85446(18) 0.32961(13) 0.0248(5) Uani 1 1 d . . .
C9 C 0.4918(2) 0.9283(2) 0.34307(16) 0.0283(7) Uani 1 1 d . . .
C15 C 0.4630(3) 0.9573(3) 0.41222(19) 0.0453(9) Uani 1 1 d . . .
H15A H 0.3928 0.9510 0.4171 0.068 Uiso 1 1 calc R . .
H15B H 0.4819 1.0246 0.4201 0.068 Uiso 1 1 calc R . .
H15C H 0.4953 0.9154 0.4448 0.068 Uiso 1 1 calc R . .
C10 C 0.4579(2) 0.9833(2) 0.28412(17) 0.0279(7) Uani 1 1 d . . .
N6 N 0.48226(19) 0.94616(19) 0.22413(14) 0.0285(6) Uani 1 1 d . . .
N3 N 0.77862(19) 0.44512(19) 0.29751(14) 0.0286(6) Uani 1 1 d . . .
C13 C 0.4022(3) 1.0762(3) 0.1693(2) 0.0450(9) Uani 1 1 d . . .
H13 H 0.3840 1.1073 0.1287 0.054 Uiso 1 1 calc R . .
C14 C 0.4547(3) 0.9911(3) 0.16874(19) 0.0379(8) Uani 1 1 d . . .
H14 H 0.4717 0.9636 0.1267 0.045 Uiso 1 1 calc R . .
C11 C 0.4046(3) 1.0681(3) 0.2885(2) 0.0407(8) Uani 1 1 d . . .
H11 H 0.3872 1.0941 0.3308 0.049 Uiso 1 1 calc R . .
C12 C 0.3776(3) 1.1139(3) 0.2301(2) 0.0467(10) Uani 1 1 d . . .
H12 H 0.3415 1.1722 0.2322 0.056 Uiso 1 1 calc R . .
C3 C 0.7954(2) 0.4392(2) 0.36406(18) 0.0312(7) Uani 1 1 d . . .
C7 C 0.8136(3) 0.3770(3) 0.2572(2) 0.0354(8) Uani 1 1 d . . .
H7 H 0.8017 0.3818 0.2104 0.042 Uiso 1 1 calc R . .
C4 C 0.8466(3) 0.3623(3) 0.3907(2) 0.0425(9) Uani 1 1 d . . .
H4 H 0.8571 0.3581 0.4377 0.051 Uiso 1 1 calc R . .
C2 C 0.7568(2) 0.5201(2) 0.40500(17) 0.0319(7) Uani 1 1 d . . .
C8 C 0.7727(3) 0.5290(3) 0.47890(19) 0.0470(10) Uani 1 1 d . . .
H8A H 0.8246 0.5756 0.4874 0.070 Uiso 1 1 calc R . .
H8B H 0.7909 0.4659 0.4973 0.070 Uiso 1 1 calc R . .
H8C H 0.7131 0.5513 0.5004 0.070 Uiso 1 1 calc R . .
C6 C 0.8668(3) 0.2992(3) 0.2811(2) 0.0443(9) Uani 1 1 d . . .
H6 H 0.8920 0.2521 0.2512 0.053 Uiso 1 1 calc R . .
C5 C 0.8822(3) 0.2919(3) 0.3485(2) 0.0499(10) Uani 1 1 d . . .
H5 H 0.9172 0.2386 0.3662 0.060 Uiso 1 1 calc R . .
N8 N 0.7500 0.2500 0.0873(3) 0.0645(15) Uani 1 2 d S . .
O6 O 0.6756(4) 0.2535(4) 0.1173(3) 0.1122(17) Uani 1 1 d . . .
O3 O 0.2695(2) 0.1749(2) 0.03600(14) 0.0558(8) Uani 1 1 d . . .
N7 N 0.2500 0.2500 0.0680(2) 0.0452(11) Uani 1 2 d S . .
O4 O 0.2500 0.2500 0.12840(19) 0.0786(18) Uani 1 2 d S . .
O2 O 0.3710(3) 0.8885(3) 1.03046(19) 0.0725(10) Uani 1 1 d . . .
H2 H 0.3417 0.8399 1.0156 0.109 Uiso 1 1 calc R . .
C16 C 0.3647(5) 0.9610(4) 0.9860(3) 0.0884(19) Uani 1 1 d . . .
H16A H 0.3876 0.9386 0.9422 0.133 Uiso 1 1 calc R . .
H16B H 0.4047 1.0153 1.0011 0.133 Uiso 1 1 calc R . .
H16C H 0.2973 0.9820 0.9822 0.133 Uiso 1 1 calc R . .
O5 O 0.7500 0.2500 0.0253(3) 0.115(3) Uani 1 2 d S . .


_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 2.140(2) 8_756 ?
Zn1 O1 2.134(2) . ?
Zn1 N2 2.082(3) . ?
Zn1 N5 2.054(3) 8_756 ?
Zn1 N6 2.168(3) 8_756 ?
Zn1 N3 2.133(3) . ?
O1 Zn1 2.140(2) 7_576 ?
O1 C1 1.274(4) . ?
C1 N4 1.332(4) . ?
C1 N1 1.369(4) . ?
N4 N5 1.373(4) . ?
N2 N1 1.353(4) . ?
N2 C2 1.282(4) . ?
N5 Zn1 2.054(3) 7_576 ?
N5 C9 1.281(4) . ?
C9 C15 1.491(5) . ?
C9 C10 1.477(5) . ?
C10 N6 1.346(4) . ?
C10 C11 1.389(5) . ?
N6 Zn1 2.168(3) 7_576 ?
N6 C14 1.324(4) . ?
N3 C3 1.351(4) . ?
N3 C7 1.330(5) . ?
C13 C14 1.384(5) . ?
C13 C12 1.364(6) . ?
C11 C12 1.378(6) . ?
C3 C4 1.385(5) . ?
C3 C2 1.485(5) . ?
C7 C6 1.390(5) . ?
C4 C5 1.380(6) . ?
C2 C8 1.496(5) . ?
C6 C5 1.366(6) . ?
N8 O6 1.192(5) 2_655 ?
N8 O6 1.192(5) . ?
N8 O5 1.236(7) . ?
O3 N7 1.249(4) . ?
N7 O3 1.249(4) 2 ?
N7 O4 1.205(6) . ?
O2 C16 1.341(6) . ?

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 O1 91.91(11) . 8_756 ?
O1 Zn1 N6 95.85(9) . 8_756 ?
O1 Zn1 N6 150.55(9) 8_756 8_756 ?
N2 Zn1 O1 112.02(9) . 8_756 ?
N2 Zn1 O1 74.27(9) . . ?
N2 Zn1 N6 97.43(10) . 8_756 ?
N2 Zn1 N3 75.36(10) . . ?
N5 Zn1 O1 101.50(9) 8_756 . ?
N5 Zn1 O1 74.58(9) 8_756 8_756 ?
N5 Zn1 N2 171.99(10) 8_756 . ?
N5 Zn1 N6 76.04(10) 8_756 8_756 ?
N5 Zn1 N3 109.55(10) 8_756 . ?
N3 Zn1 O1 92.47(9) . 8_756 ?
N3 Zn1 O1 148.69(9) . . ?
N3 Zn1 N6 95.41(10) . 8_756 ?
Zn1 O1 Zn1 133.86(10) . 7_576 ?
C1 O1 Zn1 110.56(18) . 7_576 ?
C1 O1 Zn1 115.56(18) . . ?
O1 C1 N4 126.9(3) . . ?
O1 C1 N1 118.5(3) . . ?
N4 C1 N1 114.6(3) . . ?
C1 N4 N5 108.2(2) . . ?
N1 N2 Zn1 116.35(19) . . ?
C2 N2 Zn1 120.7(2) . . ?
C2 N2 N1 122.9(3) . . ?
N2 N1 C1 114.8(3) . . ?
N4 N5 Zn1 119.54(19) . 7_576 ?
C9 N5 Zn1 119.8(2) . 7_576 ?
C9 N5 N4 120.4(3) . . ?
N5 C9 C15 124.0(3) . . ?
N5 C9 C10 115.0(3) . . ?
C10 C9 C15 120.9(3) . . ?
N6 C10 C9 115.6(3) . . ?
N6 C10 C11 120.7(3) . . ?
C11 C10 C9 123.6(3) . . ?
C10 N6 Zn1 113.1(2) . 7_576 ?
C14 N6 Zn1 127.5(2) . 7_576 ?
C14 N6 C10 119.4(3) . . ?
C3 N3 Zn1 114.6(2) . . ?
C7 N3 Zn1 125.9(2) . . ?
C7 N3 C3 119.3(3) . . ?
C12 C13 C14 117.6(4) . . ?
N6 C14 C13 123.0(4) . . ?
C12 C11 C10 118.7(4) . . ?
C13 C12 C11 120.6(3) . . ?
N3 C3 C4 120.8(3) . . ?
N3 C3 C2 115.7(3) . . ?
C4 C3 C2 123.5(3) . . ?
N3 C7 C6 122.3(4) . . ?
C5 C4 C3 119.4(4) . . ?
N2 C2 C3 113.2(3) . . ?
N2 C2 C8 123.3(3) . . ?
C3 C2 C8 123.5(3) . . ?
C5 C6 C7 118.6(4) . . ?
C6 C5 C4 119.6(4) . . ?
O6 N8 O6 119.6(7) 2_655 . ?
O6 N8 O5 120.2(4) . . ?
O6 N8 O5 120.2(4) 2_655 . ?
O3 N7 O3 118.5(4) 2 . ?
O4 N7 O3 120.8(2) . . ?
O4 N7 O3 120.8(2) . 2 ?

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

data_grat012s
_database_code_depnum_ccdc_archive 'CCDC 1426270'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H64 Cl4 N24 O22 Zn4'
_chemical_formula_weight         1948.69

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'
Cl Cl 0.1484 0.1585 '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_
_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                   13.7479(7)
_cell_length_b                   13.6207(7)
_cell_length_c                   44.742(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.226(2)
_cell_angle_gamma                90.00
_cell_volume                     8292.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7454
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      23.57

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3968
_exptl_absorpt_coefficient_mu    1.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8541
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            158280
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_sigmaI/netI    0.1549
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_limit_l_max       68
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         33.20
_reflns_number_total             31609
_reflns_number_gt                15737
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 159 71 ' '
2 0.750 0.010 0.250 474 197 ' '
3 0.828 -0.009 0.478 24 15 ' '
4 0.312 0.000 0.500 8 8 ' '
5 0.673 0.000 0.501 6 5 ' '
6 0.166 0.010 0.524 22 12 ' '
7 0.250 -0.088 0.750 474 198 ' '
8 0.500 0.500 0.500 159 69 ' '
9 0.672 0.491 0.022 23 14 ' '
10 0.328 0.509 0.978 24 15 ' '
11 0.173 0.500 0.001 6 4 ' '
12 0.827 0.500 -0.001 7 6 ' '
_platon_squeeze_details          
;
Squeeze result sconsisten with 2 molecules of methanol solvent disordered
over multiple accessible voids in the asymmetric unit.  This is consistent
with the density map which showed partial occupancy of methanol is various
sites throughout the asymmetric unit.  The empirical formula was augmented
to include these removed molecules.

PLATON Reference : Spek, A.L. (2003). J. Appl. Cryst. 36, 7-13.
                     Spek, A.L. (2009). Acta Cryst. D65, 148-155.
;


_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)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         31609
_refine_ls_number_parameters     995
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1466
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_ref         0.1675
_refine_ls_wR_factor_gt          0.1507
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.043
_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 0.27124(3) 0.51431(3) 0.131354(9) 0.01361(9) Uani 1 1 d . . .
Zn2 Zn 0.13033(3) 0.26177(3) 0.117767(9) 0.01401(9) Uani 1 1 d . . .
Zn3 Zn 0.39122(3) 0.13152(3) 0.120207(9) 0.01383(9) Uani 1 1 d . . .
Zn4 Zn 0.50937(3) 0.38706(3) 0.111983(9) 0.01508(10) Uani 1 1 d . . .
N1 N 0.3706(2) 0.6339(2) 0.14369(7) 0.0171(7) Uani 1 1 d . . .
N2 N 0.3228(2) 0.4947(2) 0.17734(7) 0.0139(6) Uani 1 1 d . . .
N3 N 0.2873(2) 0.4143(2) 0.19046(7) 0.0169(7) Uani 1 1 d . . .
N4 N 0.1977(2) 0.2737(2) 0.18420(7) 0.0157(6) Uani 1 1 d . . .
N5 N 0.1438(2) 0.2166(2) 0.16216(7) 0.0142(6) Uani 1 1 d . . .
N6 N 0.0533(2) 0.1226(2) 0.11560(7) 0.0175(7) Uani 1 1 d . . .
N7 N 0.0027(2) 0.3539(2) 0.11139(7) 0.0171(7) Uani 1 1 d . . .
N8 N 0.1066(2) 0.2944(2) 0.07149(7) 0.0161(6) Uani 1 1 d . . .
N9 N 0.1711(2) 0.2534(2) 0.05480(7) 0.0174(7) Uani 1 1 d . . .
N10 N 0.3116(2) 0.1667(2) 0.05504(7) 0.0168(7) Uani 1 1 d . . .
N11 N 0.3882(2) 0.1245(2) 0.07399(7) 0.0144(6) Uani 1 1 d . . .
N12 N 0.5259(2) 0.0561(2) 0.11458(7) 0.0169(7) Uani 1 1 d . . .
N13 N 0.3075(2) 0.0072(2) 0.13084(7) 0.0161(7) Uani 1 1 d . . .
N14 N 0.3938(2) 0.1340(2) 0.16760(7) 0.0151(6) Uani 1 1 d . . .
N15 N 0.4433(2) 0.2096(2) 0.18277(7) 0.0146(6) Uani 1 1 d . . .
N16 N 0.5273(2) 0.3530(2) 0.17849(7) 0.0149(6) Uani 1 1 d . . .
N17 N 0.5532(2) 0.4161(2) 0.15702(7) 0.0157(6) Uani 1 1 d . . .
N18 N 0.5796(2) 0.5288(2) 0.11203(7) 0.0170(7) Uani 1 1 d . . .
N19 N 0.6236(2) 0.3005(2) 0.09763(7) 0.0181(7) Uani 1 1 d . . .
N20 N 0.4660(2) 0.3723(2) 0.06622(7) 0.0167(6) Uani 1 1 d . . .
N21 N 0.3801(2) 0.4163(2) 0.05349(7) 0.0159(6) Uani 1 1 d . . .
N22 N 0.2479(2) 0.5027(2) 0.06446(7) 0.0186(7) Uani 1 1 d . . .
N23 N 0.2019(2) 0.5395(2) 0.08711(7) 0.0166(7) Uani 1 1 d . . .
N24 N 0.1358(2) 0.5877(2) 0.13630(7) 0.0189(7) Uani 1 1 d . . .
O1 O 0.21648(18) 0.37315(18) 0.14272(5) 0.0154(5) Uani 1 1 d . . .
O2 O 0.25702(18) 0.20757(18) 0.10052(5) 0.0146(5) Uani 1 1 d . . .
O3 O 0.46085(18) 0.26466(18) 0.13555(5) 0.0148(5) Uani 1 1 d . . .
O4 O 0.36325(18) 0.44903(19) 0.10353(5) 0.0151(5) Uani 1 1 d . . .
C1 C 0.4083(3) 0.6385(3) 0.17339(8) 0.0174(8) Uani 1 1 d . . .
C2 C 0.4690(3) 0.7154(3) 0.18482(10) 0.0242(9) Uani 1 1 d . . .
H2A H 0.4934 0.7185 0.2058 0.029 Uiso 1 1 calc R . .
C3 C 0.4937(3) 0.7880(3) 0.16517(10) 0.0279(10) Uani 1 1 d . . .
H3A H 0.5354 0.8409 0.1725 0.033 Uiso 1 1 calc R . .
C4 C 0.4567(3) 0.7818(3) 0.13503(10) 0.0255(9) Uani 1 1 d . . .
H4A H 0.4727 0.8301 0.1212 0.031 Uiso 1 1 calc R . .
C5 C 0.3953(3) 0.7033(3) 0.12515(9) 0.0199(8) Uani 1 1 d . . .
H5A H 0.3700 0.6991 0.1043 0.024 Uiso 1 1 calc R . .
C6 C 0.3794(3) 0.5579(3) 0.19229(9) 0.0183(8) Uani 1 1 d . . .
C7 C 0.4140(4) 0.5505(4) 0.22545(9) 0.0370(12) Uani 1 1 d . . .
H7A H 0.4378 0.4837 0.2304 0.055 Uiso 1 1 calc R . .
H7B H 0.3595 0.5654 0.2366 0.055 Uiso 1 1 calc R . .
H7C H 0.4675 0.5974 0.2311 0.055 Uiso 1 1 calc R . .
C8 C 0.2307(3) 0.3511(3) 0.17089(8) 0.0148(7) Uani 1 1 d . . .
C9 C 0.1002(3) 0.1389(3) 0.16940(8) 0.0148(7) Uani 1 1 d . . .
C10 C 0.0981(3) 0.1039(3) 0.20087(9) 0.0214(8) Uani 1 1 d . . .
H10A H 0.1392 0.1468 0.2150 0.032 Uiso 1 1 calc R . .
H10B H 0.1233 0.0366 0.2029 0.032 Uiso 1 1 calc R . .
H10C H 0.0303 0.1054 0.2053 0.032 Uiso 1 1 calc R . .
C11 C 0.0469(3) 0.0841(3) 0.14324(9) 0.0171(8) Uani 1 1 d . . .
C12 C -0.0054(3) -0.0010(3) 0.14642(10) 0.0232(9) Uani 1 1 d . . .
H12A H -0.0103 -0.0267 0.1659 0.028 Uiso 1 1 calc R . .
C13 C -0.0510(3) -0.0485(3) 0.12055(10) 0.0260(10) Uani 1 1 d . . .
H13A H -0.0873 -0.1072 0.1222 0.031 Uiso 1 1 calc R . .
C14 C -0.0429(3) -0.0096(3) 0.09269(10) 0.0260(9) Uani 1 1 d . . .
H14A H -0.0724 -0.0413 0.0748 0.031 Uiso 1 1 calc R . .
C15 C 0.0092(3) 0.0769(3) 0.09124(9) 0.0210(8) Uani 1 1 d . . .
H15A H 0.0135 0.1045 0.0720 0.025 Uiso 1 1 calc R . .
C16 C -0.0294(3) 0.3804(3) 0.08243(9) 0.0181(8) Uani 1 1 d . . .
C17 C -0.1112(3) 0.4385(3) 0.07525(9) 0.0229(9) Uani 1 1 d . . .
H17A H -0.1334 0.4556 0.0548 0.028 Uiso 1 1 calc R . .
C18 C -0.1612(3) 0.4723(3) 0.09823(10) 0.0258(9) Uani 1 1 d . . .
H18A H -0.2179 0.5124 0.0936 0.031 Uiso 1 1 calc R . .
C19 C -0.1279(3) 0.4471(3) 0.12757(10) 0.0228(9) Uani 1 1 d . . .
H19A H -0.1600 0.4703 0.1436 0.027 Uiso 1 1 calc R . .
C20 C -0.0457(3) 0.3863(3) 0.13322(9) 0.0194(8) Uani 1 1 d . . .
H20A H -0.0232 0.3672 0.1535 0.023 Uiso 1 1 calc R . .
C21 C 0.0298(3) 0.3414(3) 0.05968(8) 0.0173(8) Uani 1 1 d . . .
C22 C 0.0034(3) 0.3597(3) 0.02680(9) 0.0301(10) Uani 1 1 d . . .
H22A H 0.0631 0.3600 0.0172 0.045 Uiso 1 1 calc R . .
H22B H -0.0297 0.4234 0.0237 0.045 Uiso 1 1 calc R . .
H22C H -0.0408 0.3077 0.0179 0.045 Uiso 1 1 calc R . .
C23 C 0.2501(3) 0.2071(3) 0.07172(8) 0.0160(7) Uani 1 1 d . . .
C24 C 0.4554(3) 0.0775(3) 0.06275(8) 0.0167(8) Uani 1 1 d . . .
C25 C 0.4563(3) 0.0611(3) 0.02978(9) 0.0235(9) Uani 1 1 d . . .
H25A H 0.4010 0.0962 0.0182 0.035 Uiso 1 1 calc R . .
H25B H 0.4502 -0.0092 0.0253 0.035 Uiso 1 1 calc R . .
H25C H 0.5181 0.0857 0.0241 0.035 Uiso 1 1 calc R . .
C26 C 0.5341(3) 0.0364(3) 0.08548(8) 0.0162(8) Uani 1 1 d . . .
C27 C 0.6117(3) -0.0160(3) 0.07720(9) 0.0210(8) Uani 1 1 d . . .
H27A H 0.6152 -0.0302 0.0566 0.025 Uiso 1 1 calc R . .
C28 C 0.6849(3) -0.0475(3) 0.09985(10) 0.0241(9) Uani 1 1 d . . .
H28A H 0.7388 -0.0844 0.0948 0.029 Uiso 1 1 calc R . .
C29 C 0.6794(3) -0.0256(3) 0.12940(10) 0.0258(9) Uani 1 1 d . . .
H29A H 0.7299 -0.0453 0.1450 0.031 Uiso 1 1 calc R . .
C30 C 0.5971(3) 0.0267(3) 0.13596(9) 0.0205(8) Uani 1 1 d . . .
H30A H 0.5921 0.0416 0.1564 0.025 Uiso 1 1 calc R . .
C31 C 0.3021(3) -0.0091(3) 0.16032(8) 0.0152(7) Uani 1 1 d . . .
C32 C 0.2519(3) -0.0882(3) 0.16996(9) 0.0197(8) Uani 1 1 d . . .
H32A H 0.2511 -0.0994 0.1909 0.024 Uiso 1 1 calc R . .
C33 C 0.2026(3) -0.1508(3) 0.14852(9) 0.0227(9) Uani 1 1 d . . .
H33A H 0.1669 -0.2051 0.1547 0.027 Uiso 1 1 calc R . .
C34 C 0.2056(3) -0.1343(3) 0.11826(9) 0.0218(8) Uani 1 1 d . . .
H34A H 0.1711 -0.1756 0.1032 0.026 Uiso 1 1 calc R . .
C35 C 0.2602(3) -0.0556(3) 0.11048(9) 0.0198(8) Uani 1 1 d . . .
H35A H 0.2647 -0.0454 0.0897 0.024 Uiso 1 1 calc R . .
C36 C 0.3524(3) 0.0657(3) 0.18124(8) 0.0160(8) Uani 1 1 d . . .
C37 C 0.3512(3) 0.0645(3) 0.21455(8) 0.0211(8) Uani 1 1 d . . .
H37A H 0.3200 0.1246 0.2206 0.032 Uiso 1 1 calc R . .
H37B H 0.4188 0.0608 0.2250 0.032 Uiso 1 1 calc R . .
H37C H 0.3141 0.0073 0.2199 0.032 Uiso 1 1 calc R . .
C38 C 0.4774(3) 0.2794(3) 0.16413(8) 0.0138(7) Uani 1 1 d . . .
C39 C 0.6111(3) 0.4886(3) 0.16472(9) 0.0165(8) Uani 1 1 d . . .
C40 C 0.6607(3) 0.5081(3) 0.19616(9) 0.0286(10) Uani 1 1 d . . .
H40A H 0.6496 0.4526 0.2092 0.043 Uiso 1 1 calc R . .
H40B H 0.6336 0.5680 0.2039 0.043 Uiso 1 1 calc R . .
H40C H 0.7314 0.5164 0.1960 0.043 Uiso 1 1 calc R . .
C41 C 0.6272(3) 0.5550(3) 0.13913(9) 0.0176(8) Uani 1 1 d . . .
C42 C 0.6829(3) 0.6396(3) 0.14313(9) 0.0195(8) Uani 1 1 d . . .
H42A H 0.7178 0.6558 0.1624 0.023 Uiso 1 1 calc R . .
C43 C 0.6870(3) 0.6996(3) 0.11872(10) 0.0246(9) Uani 1 1 d . . .
H43A H 0.7256 0.7577 0.1210 0.030 Uiso 1 1 calc R . .
C44 C 0.6353(3) 0.6760(3) 0.09088(10) 0.0240(9) Uani 1 1 d . . .
H44A H 0.6350 0.7183 0.0740 0.029 Uiso 1 1 calc R . .
C45 C 0.5842(3) 0.5887(3) 0.08858(9) 0.0207(8) Uani 1 1 d . . .
H45A H 0.5505 0.5701 0.0694 0.025 Uiso 1 1 calc R . .
C46 C 0.6123(3) 0.2861(3) 0.06718(8) 0.0154(7) Uani 1 1 d . . .
C47 C 0.6826(3) 0.2349(3) 0.05414(9) 0.0229(9) Uani 1 1 d . . .
H47A H 0.6756 0.2270 0.0328 0.027 Uiso 1 1 calc R . .
C48 C 0.7631(3) 0.1953(3) 0.07231(9) 0.0230(9) Uani 1 1 d . . .
H48A H 0.8118 0.1605 0.0635 0.028 Uiso 1 1 calc R . .
C49 C 0.7722(3) 0.2067(3) 0.10296(10) 0.0228(9) Uani 1 1 d . . .
H49A H 0.8259 0.1786 0.1159 0.027 Uiso 1 1 calc R . .
C50 C 0.7000(3) 0.2608(3) 0.11470(9) 0.0203(8) Uani 1 1 d . . .
H50A H 0.7060 0.2694 0.1360 0.024 Uiso 1 1 calc R . .
C51 C 0.5212(3) 0.3287(3) 0.04949(9) 0.0171(8) Uani 1 1 d . . .
C52 C 0.4966(3) 0.3207(3) 0.01621(9) 0.0273(10) Uani 1 1 d . . .
H52A H 0.4331 0.2875 0.0112 0.041 Uiso 1 1 calc R . .
H52B H 0.5477 0.2828 0.0082 0.041 Uiso 1 1 calc R . .
H52C H 0.4927 0.3865 0.0073 0.041 Uiso 1 1 calc R . .
C53 C 0.3338(3) 0.4553(3) 0.07531(8) 0.0162(8) Uani 1 1 d . . .
C54 C 0.1232(3) 0.5906(3) 0.08211(8) 0.0162(8) Uani 1 1 d . . .
C55 C 0.0707(3) 0.6198(3) 0.05172(9) 0.0246(9) Uani 1 1 d . . .
H55A H 0.1050 0.5921 0.0359 0.037 Uiso 1 1 calc R . .
H55B H 0.0696 0.6916 0.0501 0.037 Uiso 1 1 calc R . .
H55C H 0.0032 0.5949 0.0493 0.037 Uiso 1 1 calc R . .
C56 C 0.0832(3) 0.6182(3) 0.11019(9) 0.0158(7) Uani 1 1 d . . .
C57 C -0.0042(3) 0.6684(3) 0.10970(10) 0.0229(9) Uani 1 1 d . . .
H57A H -0.0404 0.6893 0.0911 0.027 Uiso 1 1 calc R . .
C58 C -0.0386(3) 0.6880(3) 0.13688(10) 0.0250(9) Uani 1 1 d . . .
H58A H -0.0973 0.7245 0.1371 0.030 Uiso 1 1 calc R . .
C59 C 0.0139(3) 0.6538(3) 0.16351(10) 0.0231(9) Uani 1 1 d . . .
H59A H -0.0094 0.6640 0.1823 0.028 Uiso 1 1 calc R . .
C60 C 0.1007(3) 0.6045(3) 0.16225(9) 0.0196(8) Uani 1 1 d . . .
H60A H 0.1372 0.5815 0.1805 0.024 Uiso 1 1 calc R . .
Cl1 Cl 0.82650(8) 0.19343(10) 0.19686(3) 0.0376(3) Uani 1 1 d . . .
O5 O 0.8959(4) 0.2243(4) 0.17823(11) 0.0796(7) Uani 1 1 d . . .
O6 O 0.8709(4) 0.1626(4) 0.22589(11) 0.0796(7) Uani 1 1 d . . .
O7 O 0.7707(4) 0.2803(4) 0.20187(11) 0.0796(7) Uani 1 1 d . . .
O8 O 0.7652(4) 0.1239(4) 0.18340(11) 0.0796(7) Uani 1 1 d . . .
Cl2 Cl 0.13482(7) 0.80136(7) 0.23322(2) 0.01844(19) Uani 1 1 d D . .
O9 O 0.1823(2) 0.7126(2) 0.22612(7) 0.0328(7) Uani 1 1 d D . .
O10 O 0.2081(2) 0.8738(2) 0.24455(6) 0.0253(6) Uani 1 1 d D . .
O11 O 0.0733(2) 0.7836(2) 0.25620(6) 0.0267(7) Uani 1 1 d D . .
O12 O 0.0753(2) 0.8398(2) 0.20687(6) 0.0261(7) Uani 1 1 d D . .
Cl3 Cl 0.34796(10) 0.78923(10) 0.04646(3) 0.0246(3) Uani 0.778(2) 1 d PD A 1
O13 O 0.2545(4) 0.7685(4) 0.05656(11) 0.0358(6) Uani 0.778(2) 1 d PD A 1
O14 O 0.4006(3) 0.8596(3) 0.06662(9) 0.0358(6) Uani 0.778(2) 1 d PD A 1
O15 O 0.4033(3) 0.6984(3) 0.04850(11) 0.0358(6) Uani 0.778(2) 1 d PD A 1
O16 O 0.3372(4) 0.8278(5) 0.01635(14) 0.0358(6) Uani 0.778(2) 1 d PD A 1
Cl3' Cl 0.3138(4) 0.7420(4) 0.03498(10) 0.0246(3) Uani 0.222(2) 1 d PD A 2
O13' O 0.2466(13) 0.7935(12) 0.0519(4) 0.0358(6) Uani 0.222(2) 1 d PD A 2
O14' O 0.2542(10) 0.6842(10) 0.0108(3) 0.0358(6) Uani 0.222(2) 1 d PD A 2
O15' O 0.3772(10) 0.6772(11) 0.0512(4) 0.0358(6) Uani 0.222(2) 1 d PD A 2
O16' O 0.3536(15) 0.8253(15) 0.0192(5) 0.0358(6) Uani 0.222(2) 1 d PD A 2
Cl4 Cl 0.80021(17) 0.75798(14) 0.03477(5) 0.0260(4) Uani 0.786(3) 1 d PD B 1
O17 O 0.8403(4) 0.7977(4) 0.06320(11) 0.0561(8) Uani 0.786(3) 1 d PD B 1
O18 O 0.8605(4) 0.7803(4) 0.01214(11) 0.0561(8) Uani 0.786(3) 1 d PD B 1
O19 O 0.7052(4) 0.7997(4) 0.02732(11) 0.0561(8) Uani 0.786(3) 1 d PD B 1
O20 O 0.7983(4) 0.6537(4) 0.03933(11) 0.0561(8) Uani 0.786(3) 1 d PD B 1
Cl4' Cl 0.8063(7) 0.7888(6) 0.0327(2) 0.0260(4) Uani 0.214(3) 1 d PD B 2
O17' O 0.7879(13) 0.7165(12) 0.0068(3) 0.0561(8) Uani 0.214(3) 1 d PD B 2
O18' O 0.9039(10) 0.8210(13) 0.0307(4) 0.0561(8) Uani 0.214(3) 1 d PD B 2
O19' O 0.7335(12) 0.8587(13) 0.0314(4) 0.0561(8) Uani 0.214(3) 1 d PD B 2
O20' O 0.8166(13) 0.7185(13) 0.0590(3) 0.0561(8) Uani 0.214(3) 1 d PD B 2


_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 N2 2.095(3) . ?
Zn1 O4 2.095(3) . ?
Zn1 N23 2.099(3) . ?
Zn1 N1 2.147(3) . ?
Zn1 O1 2.152(3) . ?
Zn1 N24 2.152(3) . ?
Zn2 N5 2.062(3) . ?
Zn2 N8 2.097(3) . ?
Zn2 O2 2.135(2) . ?
Zn2 O1 2.138(2) . ?
Zn2 N7 2.143(3) . ?
Zn2 N6 2.167(3) . ?
Zn3 N11 2.065(3) . ?
Zn3 N14 2.116(3) . ?
Zn3 O3 2.119(2) . ?
Zn3 N13 2.138(3) . ?
Zn3 N12 2.164(3) . ?
Zn3 O2 2.188(2) . ?
Zn4 N17 2.057(3) . ?
Zn4 N20 2.059(3) . ?
Zn4 O3 2.130(3) . ?
Zn4 N19 2.135(3) . ?
Zn4 N18 2.159(3) . ?
Zn4 O4 2.162(2) . ?
N1 C5 1.333(5) . ?
N1 C1 1.357(5) . ?
N2 C6 1.282(5) . ?
N2 N3 1.366(4) . ?
N3 C8 1.385(5) . ?
N4 C8 1.323(5) . ?
N4 N5 1.385(4) . ?
N5 C9 1.281(5) . ?
N6 C15 1.324(5) . ?
N6 C11 1.357(5) . ?
N7 C20 1.333(5) . ?
N7 C16 1.356(5) . ?
N8 C21 1.282(5) . ?
N8 N9 1.358(4) . ?
N9 C23 1.384(5) . ?
N10 C23 1.324(5) . ?
N10 N11 1.380(4) . ?
N11 C24 1.285(5) . ?
N12 C30 1.329(5) . ?
N12 C26 1.349(5) . ?
N13 C35 1.348(5) . ?
N13 C31 1.350(5) . ?
N14 C36 1.289(5) . ?
N14 N15 1.360(4) . ?
N15 C38 1.389(5) . ?
N16 C38 1.328(5) . ?
N16 N17 1.373(4) . ?
N17 C39 1.285(5) . ?
N18 C45 1.338(5) . ?
N18 C41 1.341(5) . ?
N19 C50 1.322(5) . ?
N19 C46 1.363(5) . ?
N20 C51 1.285(5) . ?
N20 N21 1.373(4) . ?
N21 C53 1.349(5) . ?
N22 N23 1.364(4) . ?
N22 C53 1.372(5) . ?
N23 C54 1.279(5) . ?
N24 C60 1.339(5) . ?
N24 C56 1.348(5) . ?
O1 C8 1.283(4) . ?
O2 C23 1.279(4) . ?
O3 C38 1.282(4) . ?
O4 C53 1.272(4) . ?
C1 C2 1.390(5) . ?
C1 C6 1.475(5) . ?
C2 C3 1.397(6) . ?
C3 C4 1.374(6) . ?
C4 C5 1.394(6) . ?
C6 C7 1.495(5) . ?
C9 C11 1.488(5) . ?
C9 C10 1.491(5) . ?
C11 C12 1.383(5) . ?
C12 C13 1.394(6) . ?
C13 C14 1.374(6) . ?
C14 C15 1.384(6) . ?
C16 C17 1.375(5) . ?
C16 C21 1.490(5) . ?
C17 C18 1.394(6) . ?
C18 C19 1.370(6) . ?
C19 C20 1.395(5) . ?
C21 C22 1.485(5) . ?
C24 C26 1.484(5) . ?
C24 C25 1.493(5) . ?
C26 C27 1.379(5) . ?
C27 C28 1.389(5) . ?
C28 C29 1.368(6) . ?
C29 C30 1.403(6) . ?
C31 C32 1.382(5) . ?
C31 C36 1.485(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.379(6) . ?
C34 C35 1.381(5) . ?
C36 C37 1.493(5) . ?
C39 C40 1.497(5) . ?
C39 C41 1.500(5) . ?
C41 C42 1.381(5) . ?
C42 C43 1.372(6) . ?
C43 C44 1.381(6) . ?
C44 C45 1.378(6) . ?
C46 C47 1.387(5) . ?
C46 C51 1.499(5) . ?
C47 C48 1.385(6) . ?
C48 C49 1.368(6) . ?
C49 C50 1.398(6) . ?
C51 C52 1.483(5) . ?
C54 C56 1.489(5) . ?
C54 C55 1.499(5) . ?
C56 C57 1.381(5) . ?
C57 C58 1.392(6) . ?
C58 C59 1.382(6) . ?
C59 C60 1.377(5) . ?
Cl1 O8 1.350(5) . ?
Cl1 O5 1.417(5) . ?
Cl1 O6 1.418(5) . ?
Cl1 O7 1.445(5) . ?
Cl2 O9 1.431(3) . ?
Cl2 O12 1.435(3) . ?
Cl2 O11 1.442(3) . ?
Cl2 O10 1.449(3) . ?
Cl3 O16 1.433(5) . ?
Cl3 O14 1.439(4) . ?
Cl3 O15 1.448(5) . ?
Cl3 O13 1.449(5) . ?
Cl3' O15' 1.372(11) . ?
Cl3' O13' 1.455(12) . ?
Cl3' O16' 1.482(13) . ?
Cl3' O14' 1.486(10) . ?
Cl4 O17 1.419(5) . ?
Cl4 O19 1.420(5) . ?
Cl4 O18 1.430(5) . ?
Cl4 O20 1.435(5) . ?
Cl4' O19' 1.377(12) . ?
Cl4' O18' 1.427(12) . ?
Cl4' O20' 1.508(12) . ?
Cl4' O17' 1.514(12) . ?

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 Zn1 O4 112.38(11) . . ?
N2 Zn1 N23 172.44(12) . . ?
O4 Zn1 N23 74.94(11) . . ?
N2 Zn1 N1 74.38(12) . . ?
O4 Zn1 N1 93.37(11) . . ?
N23 Zn1 N1 107.75(12) . . ?
N2 Zn1 O1 74.62(10) . . ?
O4 Zn1 O1 91.29(10) . . ?
N23 Zn1 O1 103.99(11) . . ?
N1 Zn1 O1 148.05(11) . . ?
N2 Zn1 N24 97.74(12) . . ?
O4 Zn1 N24 149.63(11) . . ?
N23 Zn1 N24 74.84(12) . . ?
N1 Zn1 N24 98.56(12) . . ?
O1 Zn1 N24 93.08(11) . . ?
N5 Zn2 N8 173.74(12) . . ?
N5 Zn2 O2 106.23(11) . . ?
N8 Zn2 O2 74.70(11) . . ?
N5 Zn2 O1 75.06(11) . . ?
N8 Zn2 O1 111.19(11) . . ?
O2 Zn2 O1 90.83(10) . . ?
N5 Zn2 N7 105.20(12) . . ?
N8 Zn2 N7 74.66(12) . . ?
O2 Zn2 N7 148.11(11) . . ?
O1 Zn2 N7 92.04(11) . . ?
N5 Zn2 N6 76.00(12) . . ?
N8 Zn2 N6 97.77(12) . . ?
O2 Zn2 N6 95.73(11) . . ?
O1 Zn2 N6 151.01(11) . . ?
N7 Zn2 N6 96.96(12) . . ?
N11 Zn3 N14 178.27(12) . . ?
N11 Zn3 O3 107.90(11) . . ?
N14 Zn3 O3 73.71(11) . . ?
N11 Zn3 N13 104.59(12) . . ?
N14 Zn3 N13 73.89(12) . . ?
O3 Zn3 N13 146.96(11) . . ?
N11 Zn3 N12 75.90(12) . . ?
N14 Zn3 N12 103.43(12) . . ?
O3 Zn3 N12 95.13(11) . . ?
N13 Zn3 N12 98.44(12) . . ?
N11 Zn3 O2 73.96(11) . . ?
N14 Zn3 O2 106.75(11) . . ?
O3 Zn3 O2 92.36(9) . . ?
N13 Zn3 O2 90.85(11) . . ?
N12 Zn3 O2 149.80(11) . . ?
N17 Zn4 N20 174.52(13) . . ?
N17 Zn4 O3 74.57(11) . . ?
N20 Zn4 O3 110.43(11) . . ?
N17 Zn4 N19 106.01(12) . . ?
N20 Zn4 N19 76.57(12) . . ?
O3 Zn4 N19 90.73(11) . . ?
N17 Zn4 N18 76.06(12) . . ?
N20 Zn4 N18 98.88(12) . . ?
O3 Zn4 N18 150.61(11) . . ?
N19 Zn4 N18 98.40(12) . . ?
N17 Zn4 O4 103.34(11) . . ?
N20 Zn4 O4 74.61(11) . . ?
O3 Zn4 O4 92.47(10) . . ?
N19 Zn4 O4 150.26(11) . . ?
N18 Zn4 O4 93.15(11) . . ?
C5 N1 C1 118.7(3) . . ?
C5 N1 Zn1 126.0(3) . . ?
C1 N1 Zn1 115.3(2) . . ?
C6 N2 N3 122.8(3) . . ?
C6 N2 Zn1 121.5(3) . . ?
N3 N2 Zn1 115.6(2) . . ?
N2 N3 C8 115.5(3) . . ?
C8 N4 N5 108.1(3) . . ?
C9 N5 N4 120.4(3) . . ?
C9 N5 Zn2 120.6(3) . . ?
N4 N5 Zn2 118.9(2) . . ?
C15 N6 C11 119.1(3) . . ?
C15 N6 Zn2 127.7(3) . . ?
C11 N6 Zn2 113.1(2) . . ?
C20 N7 C16 118.9(3) . . ?
C20 N7 Zn2 125.5(3) . . ?
C16 N7 Zn2 115.6(3) . . ?
C21 N8 N9 122.8(3) . . ?
C21 N8 Zn2 121.0(3) . . ?
N9 N8 Zn2 115.7(2) . . ?
N8 N9 C23 114.2(3) . . ?
C23 N10 N11 108.6(3) . . ?
C24 N11 N10 119.7(3) . . ?
C24 N11 Zn3 120.2(3) . . ?
N10 N11 Zn3 120.0(2) . . ?
C30 N12 C26 118.7(3) . . ?
C30 N12 Zn3 127.9(3) . . ?
C26 N12 Zn3 113.4(2) . . ?
C35 N13 C31 117.9(3) . . ?
C35 N13 Zn3 125.2(3) . . ?
C31 N13 Zn3 117.0(2) . . ?
C36 N14 N15 122.2(3) . . ?
C36 N14 Zn3 121.2(3) . . ?
N15 N14 Zn3 116.6(2) . . ?
N14 N15 C38 113.9(3) . . ?
C38 N16 N17 107.6(3) . . ?
C39 N17 N16 120.4(3) . . ?
C39 N17 Zn4 119.6(3) . . ?
N16 N17 Zn4 119.7(2) . . ?
C45 N18 C41 118.4(3) . . ?
C45 N18 Zn4 128.0(3) . . ?
C41 N18 Zn4 113.5(2) . . ?
C50 N19 C46 119.1(3) . . ?
C50 N19 Zn4 127.6(3) . . ?
C46 N19 Zn4 113.3(2) . . ?
C51 N20 N21 120.3(3) . . ?
C51 N20 Zn4 120.9(3) . . ?
N21 N20 Zn4 118.6(2) . . ?
C53 N21 N20 109.8(3) . . ?
N23 N22 C53 112.1(3) . . ?
C54 N23 N22 122.7(3) . . ?
C54 N23 Zn1 120.8(3) . . ?
N22 N23 Zn1 116.4(2) . . ?
C60 N24 C56 118.9(3) . . ?
C60 N24 Zn1 126.4(3) . . ?
C56 N24 Zn1 114.7(3) . . ?
C8 O1 Zn2 110.0(2) . . ?
C8 O1 Zn1 115.6(2) . . ?
Zn2 O1 Zn1 134.18(12) . . ?
C23 O2 Zn2 114.8(2) . . ?
C23 O2 Zn3 109.9(2) . . ?
Zn2 O2 Zn3 134.64(12) . . ?
C38 O3 Zn3 117.6(2) . . ?
C38 O3 Zn4 110.4(2) . . ?
Zn3 O3 Zn4 131.97(12) . . ?
C53 O4 Zn1 115.3(2) . . ?
C53 O4 Zn4 110.8(2) . . ?
Zn1 O4 Zn4 133.37(12) . . ?
N1 C1 C2 121.4(4) . . ?
N1 C1 C6 115.5(3) . . ?
C2 C1 C6 123.1(3) . . ?
C1 C2 C3 119.3(4) . . ?
C4 C3 C2 119.0(4) . . ?
C3 C4 C5 118.7(4) . . ?
N1 C5 C4 122.9(4) . . ?
N2 C6 C1 113.2(3) . . ?
N2 C6 C7 123.8(4) . . ?
C1 C6 C7 123.1(3) . . ?
O1 C8 N4 128.0(3) . . ?
O1 C8 N3 117.9(3) . . ?
N4 C8 N3 114.1(3) . . ?
N5 C9 C11 114.2(3) . . ?
N5 C9 C10 125.1(3) . . ?
C11 C9 C10 120.6(3) . . ?
N6 C11 C12 121.3(4) . . ?
N6 C11 C9 115.8(3) . . ?
C12 C11 C9 122.9(4) . . ?
C11 C12 C13 118.8(4) . . ?
C14 C13 C12 119.3(4) . . ?
C13 C14 C15 118.7(4) . . ?
N6 C15 C14 122.7(4) . . ?
N7 C16 C17 121.3(4) . . ?
N7 C16 C21 115.0(3) . . ?
C17 C16 C21 123.6(3) . . ?
C16 C17 C18 119.4(4) . . ?
C19 C18 C17 119.4(4) . . ?
C18 C19 C20 118.3(4) . . ?
N7 C20 C19 122.7(4) . . ?
N8 C21 C22 124.2(4) . . ?
N8 C21 C16 113.2(3) . . ?
C22 C21 C16 122.5(3) . . ?
O2 C23 N10 127.5(3) . . ?
O2 C23 N9 119.2(3) . . ?
N10 C23 N9 113.3(3) . . ?
N11 C24 C26 114.5(3) . . ?
N11 C24 C25 124.7(3) . . ?
C26 C24 C25 120.9(3) . . ?
N12 C26 C27 122.5(4) . . ?
N12 C26 C24 115.7(3) . . ?
C27 C26 C24 121.8(3) . . ?
C26 C27 C28 118.1(4) . . ?
C29 C28 C27 120.3(4) . . ?
C28 C29 C30 118.1(4) . . ?
N12 C30 C29 122.3(4) . . ?
N13 C31 C32 122.2(3) . . ?
N13 C31 C36 114.7(3) . . ?
C32 C31 C36 123.1(3) . . ?
C31 C32 C33 118.7(4) . . ?
C34 C33 C32 119.9(4) . . ?
C33 C34 C35 117.9(4) . . ?
N13 C35 C34 123.3(4) . . ?
N14 C36 C31 113.2(3) . . ?
N14 C36 C37 123.3(3) . . ?
C31 C36 C37 123.5(3) . . ?
O3 C38 N16 127.3(3) . . ?
O3 C38 N15 117.7(3) . . ?
N16 C38 N15 114.9(3) . . ?
N17 C39 C40 124.7(4) . . ?
N17 C39 C41 114.4(3) . . ?
C40 C39 C41 120.9(3) . . ?
N18 C41 C42 121.9(4) . . ?
N18 C41 C39 115.1(3) . . ?
C42 C41 C39 122.9(3) . . ?
C43 C42 C41 118.6(4) . . ?
C42 C43 C44 120.4(4) . . ?
C45 C44 C43 117.3(4) . . ?
N18 C45 C44 123.3(4) . . ?
N19 C46 C47 120.4(3) . . ?
N19 C46 C51 116.1(3) . . ?
C47 C46 C51 123.5(3) . . ?
C48 C47 C46 119.7(4) . . ?
C49 C48 C47 119.7(4) . . ?
C48 C49 C50 117.9(4) . . ?
N19 C50 C49 123.1(4) . . ?
N20 C51 C52 123.4(3) . . ?
N20 C51 C46 112.9(3) . . ?
C52 C51 C46 123.7(3) . . ?
O4 C53 N21 125.2(3) . . ?
O4 C53 N22 121.2(3) . . ?
N21 C53 N22 113.6(3) . . ?
N23 C54 C56 113.3(3) . . ?
N23 C54 C55 126.0(4) . . ?
C56 C54 C55 120.7(3) . . ?
N24 C56 C57 121.6(4) . . ?
N24 C56 C54 115.9(3) . . ?
C57 C56 C54 122.5(3) . . ?
C56 C57 C58 119.0(4) . . ?
C59 C58 C57 119.2(4) . . ?
C60 C59 C58 118.5(4) . . ?
N24 C60 C59 122.7(4) . . ?
O8 Cl1 O5 112.0(3) . . ?
O8 Cl1 O6 111.1(3) . . ?
O5 Cl1 O6 112.9(3) . . ?
O8 Cl1 O7 109.4(3) . . ?
O5 Cl1 O7 105.3(3) . . ?
O6 Cl1 O7 105.6(3) . . ?
O9 Cl2 O12 110.53(18) . . ?
O9 Cl2 O11 110.48(19) . . ?
O12 Cl2 O11 108.88(18) . . ?
O9 Cl2 O10 109.65(19) . . ?
O12 Cl2 O10 108.94(17) . . ?
O11 Cl2 O10 108.32(17) . . ?
O16 Cl3 O14 108.7(3) . . ?
O16 Cl3 O15 110.8(4) . . ?
O14 Cl3 O15 108.5(3) . . ?
O16 Cl3 O13 112.8(3) . . ?
O14 Cl3 O13 108.9(3) . . ?
O15 Cl3 O13 107.1(3) . . ?
O15' Cl3' O13' 116.0(9) . . ?
O15' Cl3' O16' 119.6(10) . . ?
O13' Cl3' O16' 100.6(11) . . ?
O15' Cl3' O14' 106.6(9) . . ?
O13' Cl3' O14' 108.0(10) . . ?
O16' Cl3' O14' 105.1(10) . . ?
O17 Cl4 O19 106.5(3) . . ?
O17 Cl4 O18 111.3(3) . . ?
O19 Cl4 O18 110.9(3) . . ?
O17 Cl4 O20 105.2(3) . . ?
O19 Cl4 O20 113.2(3) . . ?
O18 Cl4 O20 109.6(3) . . ?
O19' Cl4' O18' 118.0(11) . . ?
O19' Cl4' O20' 117.4(12) . . ?
O18' Cl4' O20' 105.0(11) . . ?
O19' Cl4' O17' 112.1(11) . . ?
O18' Cl4' O17' 102.0(11) . . ?
O20' Cl4' O17' 99.9(10) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.603
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.148
####################################################################### 
# 
# 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_11162-sr
_database_code_depnum_ccdc_archive 'CCDC 1426271'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H60 N30 O10 S4 Zn5'
_chemical_formula_weight         1864.51

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'
S S 0.1246 0.1234 '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_
_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                   13.3900(17)
_cell_length_b                   29.716(4)
_cell_length_c                   21.716(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.996(2)
_cell_angle_gamma                90.00
_cell_volume                     8419.5(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_T_max  0.8337
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'

_exptl_special_details           
; 
 'Siemens three-circle diffractometer, Bruker APEX CCD' 
;

_diffrn_ambient_temperature      100(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 Smart APEX CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            189260
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         29.57
_reflns_number_total             23575
_reflns_number_gt                18177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2011)'
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2011)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0533P)²+8.9964P] 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         23575
_refine_ls_number_parameters     1050
_refine_ls_number_restraints     301
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1168
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.163
_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 1.05491(2) 0.114161(10) 0.660984(15) 0.01544(7) Uani 1 1 d . . .
Zn2 Zn 0.98888(2) 0.061520(10) 0.814508(15) 0.01519(7) Uani 1 1 d . . .
Zn3 Zn 0.79190(2) 0.175735(11) 0.626712(15) 0.01607(7) Uani 1 1 d . . .
Zn4 Zn 0.70314(2) 0.094136(11) 0.750399(16) 0.01694(7) Uani 1 1 d . . .
O1 O 1.02990(15) 0.11241(6) 0.75577(9) 0.0172(4) Uani 1 1 d . . .
N1 N 1.09747(18) 0.15070(8) 0.58421(11) 0.0174(5) Uani 1 1 d . . .
N2 N 1.09496(17) 0.17713(8) 0.69818(11) 0.0158(4) Uani 1 1 d . . .
N3 N 1.08382(18) 0.18731(8) 0.75810(11) 0.0174(5) Uani 1 1 d . . .
N4 N 1.0260(2) 0.15769(8) 0.84031(12) 0.0188(5) Uani 1 1 d D . .
H4N H 1.039(3) 0.1842(8) 0.8572(16) 0.023 Uiso 1 1 d D . .
N5 N 0.99333(18) 0.12060(8) 0.86622(11) 0.0160(4) Uani 1 1 d . . .
N6 N 0.92995(18) 0.04315(8) 0.89585(11) 0.0179(5) Uani 1 1 d . . .
C1 C 1.0938(2) 0.13629(11) 0.52564(14) 0.0231(6) Uani 1 1 d . . .
H1 H 1.0681 0.1069 0.5143 0.028 Uiso 1 1 calc R . .
C2 C 1.1259(3) 0.16221(11) 0.48026(15) 0.0262(7) Uani 1 1 d . . .
H2 H 1.1213 0.1511 0.4387 0.031 Uiso 1 1 calc R . .
C3 C 1.1643(2) 0.20439(11) 0.49754(15) 0.0262(7) Uani 1 1 d . . .
H3 H 1.1879 0.2227 0.4679 0.031 Uiso 1 1 calc R . .
C4 C 1.1687(2) 0.22035(10) 0.55838(14) 0.0214(6) Uani 1 1 d . . .
H4 H 1.1947 0.2495 0.5707 0.026 Uiso 1 1 calc R . .
C5 C 1.1339(2) 0.19251(9) 0.60075(13) 0.0168(5) Uani 1 1 d . . .
C6 C 1.1316(2) 0.20691(9) 0.66610(13) 0.0165(5) Uani 1 1 d . . .
C7 C 1.1690(2) 0.25222(10) 0.69145(15) 0.0239(6) Uani 1 1 d . . .
H7A H 1.1338 0.2610 0.7246 0.036 Uiso 1 1 calc R . .
H7B H 1.1547 0.2744 0.6572 0.036 Uiso 1 1 calc R . .
H7C H 1.2430 0.2509 0.7092 0.036 Uiso 1 1 calc R . .
C8 C 1.0473(2) 0.15137(9) 0.78187(13) 0.0159(5) Uani 1 1 d . . .
C9 C 0.9625(3) 0.16298(11) 0.95725(15) 0.0263(7) Uani 1 1 d . . .
H9A H 1.0317 0.1696 0.9819 0.040 Uiso 1 1 calc R . .
H9B H 0.9164 0.1584 0.9860 0.040 Uiso 1 1 calc R . .
H9C H 0.9377 0.1883 0.9290 0.040 Uiso 1 1 calc R . .
C10 C 0.9649(2) 0.12144(9) 0.91915(13) 0.0177(5) Uani 1 1 d . . .
C11 C 0.9308(2) 0.07702(9) 0.93791(13) 0.0168(5) Uani 1 1 d . . .
C12 C 0.8990(2) 0.07025(10) 0.99351(14) 0.0216(6) Uani 1 1 d . . .
H12 H 0.9018 0.0940 1.0231 0.026 Uiso 1 1 calc R . .
C13 C 0.8625(2) 0.02780(11) 1.00539(15) 0.0254(6) Uani 1 1 d . . .
H13 H 0.8405 0.0224 1.0434 0.030 Uiso 1 1 calc R . .
C14 C 0.8587(2) -0.00626(11) 0.96156(15) 0.0246(6) Uani 1 1 d . . .
H14 H 0.8322 -0.0351 0.9682 0.029 Uiso 1 1 calc R . .
C15 C 0.8945(2) 0.00273(10) 0.90778(15) 0.0225(6) Uani 1 1 d . . .
H15 H 0.8939 -0.0208 0.8781 0.027 Uiso 1 1 calc R . .
O2 O 0.77130(16) 0.15290(7) 0.71765(9) 0.0188(4) Uani 1 1 d . . .
N7 N 0.86687(18) 0.22204(8) 0.57563(11) 0.0179(5) Uani 1 1 d . . .
N8 N 0.84858(18) 0.22749(8) 0.69134(11) 0.0172(5) Uani 1 1 d . . .
N9 N 0.8280(2) 0.22355(8) 0.74898(12) 0.0207(5) Uani 1 1 d D . .
H9N H 0.839(3) 0.2431(10) 0.7787(13) 0.025 Uiso 1 1 d D . .
N10 N 0.7603(2) 0.18148(8) 0.81668(12) 0.0211(5) Uani 1 1 d . . .
N11 N 0.72127(18) 0.13949(8) 0.82374(11) 0.0182(5) Uani 1 1 d . . .
N12 N 0.65218(19) 0.05813(9) 0.82437(12) 0.0209(5) Uani 1 1 d . . .
C21 C 0.8762(2) 0.21738(10) 0.51589(14) 0.0225(6) Uani 1 1 d . . .
H21 H 0.8554 0.1898 0.4946 0.027 Uiso 1 1 calc R . .
C22 C 0.9151(3) 0.25105(12) 0.48383(15) 0.0279(7) Uani 1 1 d . . .
H22 H 0.9193 0.2469 0.4411 0.033 Uiso 1 1 calc R . .
C23 C 0.9474(3) 0.29062(12) 0.51500(16) 0.0295(7) Uani 1 1 d . . .
H23 H 0.9743 0.3142 0.4940 0.035 Uiso 1 1 calc R . .
C24 C 0.9402(2) 0.29570(11) 0.57782(16) 0.0255(6) Uani 1 1 d . . .
H24 H 0.9629 0.3226 0.6004 0.031 Uiso 1 1 calc R . .
C25 C 0.8992(2) 0.26065(9) 0.60659(14) 0.0185(5) Uani 1 1 d . . .
C26 C 0.8868(2) 0.26345(10) 0.67272(14) 0.0200(6) Uani 1 1 d . . .
C27 C 0.9136(3) 0.30451(11) 0.71205(17) 0.0337(8) Uani 1 1 d . . .
H27A H 0.8508 0.3186 0.7188 0.051 Uiso 1 1 calc R . .
H27B H 0.9500 0.3257 0.6903 0.051 Uiso 1 1 calc R . .
H27C H 0.9576 0.2963 0.7529 0.051 Uiso 1 1 calc R . .
C28 C 0.7842(2) 0.18331(9) 0.76069(14) 0.0186(5) Uani 1 1 d . . .
C29 C 0.6769(3) 0.16429(13) 0.92237(16) 0.0319(7) Uani 1 1 d . . .
H29A H 0.7214 0.1549 0.9625 0.048 Uiso 1 1 calc R . .
H29B H 0.6059 0.1661 0.9271 0.048 Uiso 1 1 calc R . .
H29C H 0.6988 0.1939 0.9104 0.048 Uiso 1 1 calc R . .
C30 C 0.6837(2) 0.13091(11) 0.87238(14) 0.0213(6) Uani 1 1 d . . .
C31 C 0.6476(2) 0.08394(11) 0.87473(14) 0.0215(6) Uani 1 1 d . . .
C32 C 0.6125(2) 0.06676(12) 0.92582(15) 0.0276(7) Uani 1 1 d . . .
H32 H 0.6075 0.0855 0.9604 0.033 Uiso 1 1 calc R . .
C33 C 0.5853(2) 0.02191(13) 0.92511(16) 0.0316(8) Uani 1 1 d . . .
H33 H 0.5619 0.0096 0.9597 0.038 Uiso 1 1 calc R . .
C34 C 0.5918(3) -0.00510(12) 0.87458(17) 0.0313(8) Uani 1 1 d . . .
H34 H 0.5742 -0.0361 0.8739 0.038 Uiso 1 1 calc R . .
C35 C 0.6250(2) 0.01473(11) 0.82441(17) 0.0280(7) Uani 1 1 d . . .
H35 H 0.6286 -0.0033 0.7888 0.034 Uiso 1 1 calc R . .
O3 O 0.89568(15) 0.12295(6) 0.62181(9) 0.0170(4) Uani 1 1 d . . .
N13 N 1.18272(19) 0.06982(8) 0.68755(11) 0.0180(5) Uani 1 1 d . . .
N14 N 1.00551(18) 0.05339(8) 0.61585(11) 0.0179(5) Uani 1 1 d . . .
N15 N 0.90679(19) 0.05228(8) 0.58183(12) 0.0201(5) Uani 1 1 d D . .
H15N H 0.880(3) 0.0274(8) 0.5682(16) 0.024 Uiso 1 1 d D . .
N16 N 0.75374(19) 0.08896(8) 0.55651(12) 0.0204(5) Uani 1 1 d . . .
N17 N 0.70767(18) 0.12867(8) 0.56627(11) 0.0181(5) Uani 1 1 d . . .
N18 N 0.64122(19) 0.20647(9) 0.59473(12) 0.0216(5) Uani 1 1 d . . .
C41 C 1.2707(2) 0.07900(10) 0.72922(14) 0.0202(6) Uani 1 1 d . . .
H41 H 1.2781 0.1075 0.7495 0.024 Uiso 1 1 calc R . .
C42 C 1.3510(2) 0.04878(11) 0.74394(15) 0.0237(6) Uani 1 1 d . . .
H42 H 1.4119 0.0562 0.7741 0.028 Uiso 1 1 calc R . .
C43 C 1.3406(2) 0.00744(11) 0.71370(15) 0.0249(6) Uani 1 1 d . . .
H43 H 1.3949 -0.0138 0.7223 0.030 Uiso 1 1 calc R . .
C44 C 1.2488(2) -0.00261(10) 0.67026(15) 0.0244(6) Uani 1 1 d . . .
H44 H 1.2402 -0.0307 0.6488 0.029 Uiso 1 1 calc R . .
C45 C 1.1709(2) 0.02907(9) 0.65905(14) 0.0185(5) Uani 1 1 d . . .
C46 C 1.0687(2) 0.02039(9) 0.61730(14) 0.0194(6) Uani 1 1 d . . .
C47 C 1.0434(3) -0.02300(11) 0.58339(18) 0.0334(8) Uani 1 1 d . . .
H47A H 1.0303 -0.0459 0.6130 0.050 Uiso 1 1 calc R . .
H47B H 1.1011 -0.0325 0.5655 0.050 Uiso 1 1 calc R . .
H47C H 0.9822 -0.0192 0.5493 0.050 Uiso 1 1 calc R . .
C48 C 0.8512(2) 0.08996(9) 0.58840(13) 0.0173(5) Uani 1 1 d . . .
C49 C 0.5564(2) 0.11019(13) 0.48114(16) 0.0306(7) Uani 1 1 d . . .
H49A H 0.5949 0.0828 0.4767 0.046 Uiso 1 1 calc R . .
H49B H 0.5438 0.1272 0.4415 0.046 Uiso 1 1 calc R . .
H49C H 0.4908 0.1020 0.4910 0.046 Uiso 1 1 calc R . .
C50 C 0.6170(2) 0.13845(11) 0.53337(14) 0.0215(6) Uani 1 1 d . . .
C51 C 0.5772(2) 0.18249(10) 0.55007(14) 0.0214(6) Uani 1 1 d . . .
C52 C 0.4804(2) 0.19773(12) 0.52143(16) 0.0287(7) Uani 1 1 d . . .
H52 H 0.4361 0.1800 0.4904 0.034 Uiso 1 1 calc R . .
C53 C 0.4490(3) 0.23936(12) 0.53895(17) 0.0306(7) Uani 1 1 d . . .
H53 H 0.3829 0.2506 0.5197 0.037 Uiso 1 1 calc R . .
C54 C 0.5139(3) 0.26420(12) 0.58418(18) 0.0321(8) Uani 1 1 d . . .
H54 H 0.4939 0.2928 0.5967 0.039 Uiso 1 1 calc R . .
C55 C 0.6099(2) 0.24639(11) 0.61123(16) 0.0265(7) Uani 1 1 d . . .
H55 H 0.6550 0.2634 0.6428 0.032 Uiso 1 1 calc R . .
O4 O 0.83764(15) 0.05617(6) 0.75618(10) 0.0178(4) Uani 1 1 d . . .
N19 N 1.14207(18) 0.03637(8) 0.84804(11) 0.0173(5) Uani 1 1 d . . .
N20 N 0.98797(18) 0.00217(8) 0.76494(11) 0.0172(5) Uani 1 1 d . . .
N21 N 0.90135(19) -0.01025(8) 0.72154(12) 0.0198(5) Uani 1 1 d . . .
N22 N 0.73775(19) 0.01320(9) 0.67891(12) 0.0216(5) Uani 1 1 d D . .
H22N H 0.733(3) -0.0048(10) 0.6468(13) 0.026 Uiso 1 1 d D . .
N23 N 0.66655(19) 0.04555(8) 0.67832(12) 0.0190(5) Uani 1 1 d . . .
N24 N 0.55566(19) 0.11357(9) 0.69579(12) 0.0208(5) Uani 1 1 d . . .
C61 C 1.2190(2) 0.05556(10) 0.88950(14) 0.0209(6) Uani 1 1 d . . .
H61 H 1.2093 0.0849 0.9044 0.025 Uiso 1 1 calc R . .
C62 C 1.3129(2) 0.03434(11) 0.91180(15) 0.0232(6) Uani 1 1 d . . .
H62 H 1.3668 0.0490 0.9408 0.028 Uiso 1 1 calc R . .
C63 C 1.3255(2) -0.00854(11) 0.89061(15) 0.0242(6) Uani 1 1 d . . .
H63 H 1.3878 -0.0243 0.9061 0.029 Uiso 1 1 calc R . .
C64 C 1.2465(2) -0.02876(10) 0.84628(15) 0.0217(6) Uani 1 1 d . . .
H64 H 1.2547 -0.0581 0.8307 0.026 Uiso 1 1 calc R . .
C65 C 1.1554(2) -0.00510(9) 0.82542(13) 0.0174(5) Uani 1 1 d . . .
C66 C 1.0669(2) -0.02388(9) 0.77780(14) 0.0190(6) Uani 1 1 d . . .
C67 C 1.0741(3) -0.06938(10) 0.74962(17) 0.0275(7) Uani 1 1 d . . .
H67A H 1.0091 -0.0765 0.7202 0.041 Uiso 1 1 calc R . .
H67B H 1.0882 -0.0920 0.7833 0.041 Uiso 1 1 calc R . .
H67C H 1.1296 -0.0694 0.7269 0.041 Uiso 1 1 calc R . .
C68 C 0.8301(2) 0.02087(9) 0.72137(14) 0.0183(5) Uani 1 1 d . . .
C69 C 0.5426(3) 0.01210(14) 0.5890(2) 0.0458(10) Uani 1 1 d . . .
H69A H 0.4724 0.0193 0.5665 0.069 Uiso 1 1 calc R . .
H69B H 0.5439 -0.0179 0.6080 0.069 Uiso 1 1 calc R . .
H69C H 0.5878 0.0125 0.5593 0.069 Uiso 1 1 calc R . .
C70 C 0.5783(2) 0.04608(11) 0.63955(14) 0.0230(6) Uani 1 1 d . . .
C71 C 0.5150(2) 0.08546(11) 0.64783(14) 0.0226(6) Uani 1 1 d . . .
C72 C 0.4201(2) 0.09458(12) 0.60827(16) 0.0295(7) Uani 1 1 d . . .
H72 H 0.3913 0.0743 0.5752 0.035 Uiso 1 1 calc R . .
C73 C 0.3682(3) 0.13313(13) 0.61739(17) 0.0335(8) Uani 1 1 d . . .
H73 H 0.3037 0.1398 0.5903 0.040 Uiso 1 1 calc R . .
C74 C 0.4102(3) 0.16193(12) 0.66615(17) 0.0311(7) Uani 1 1 d . . .
H74 H 0.3757 0.1887 0.6731 0.037 Uiso 1 1 calc R . .
C75 C 0.5048(2) 0.15064(11) 0.70499(16) 0.0258(7) Uani 1 1 d . . .
H75 H 0.5339 0.1700 0.7391 0.031 Uiso 1 1 calc R . .
Zn5 Zn 0.46567(3) 0.292330(13) 0.794334(17) 0.02547(9) Uani 1 1 d . . .
N1S N 0.4004(2) 0.33198(10) 0.84588(14) 0.0334(7) Uani 1 1 d . . .
C1S C 0.3498(3) 0.35265(11) 0.87265(15) 0.0270(7) Uani 1 1 d . . .
S1S S 0.28103(8) 0.38120(3) 0.91148(5) 0.0355(2) Uani 1 1 d . . .
N2S N 0.4108(2) 0.31020(10) 0.70585(13) 0.0310(6) Uani 1 1 d . . .
C2S C 0.3606(2) 0.32473(10) 0.65954(15) 0.0246(6) Uani 1 1 d . . .
S2S S 0.29064(7) 0.34460(3) 0.59425(4) 0.03193(19) Uani 1 1 d . . .
N3S N 0.6150(2) 0.29719(11) 0.81869(15) 0.0376(7) Uani 1 1 d . . .
C3S C 0.7030(3) 0.29700(12) 0.83821(16) 0.0313(7) Uani 1 1 d . . .
S3S S 0.82670(7) 0.29700(4) 0.86615(5) 0.0412(2) Uani 1 1 d . . .
N4S N 0.4273(2) 0.23028(10) 0.80793(15) 0.0346(7) Uani 1 1 d . . .
C4S C 0.4115(3) 0.19593(11) 0.82922(15) 0.0274(7) Uani 1 1 d . . .
S4S S 0.39048(9) 0.14770(3) 0.85914(4) 0.0409(2) Uani 1 1 d . . .
N31 N 0.7613(3) 0.86049(14) 0.9665(2) 0.0645(10) Uani 1 1 d DU . .
O11 O 0.7108(3) 0.89416(10) 0.94761(18) 0.0667(10) Uani 1 1 d DU . .
O12 O 0.7700(3) 0.84748(13) 1.02381(18) 0.0769(11) Uani 1 1 d DU . .
O13 O 0.8054(3) 0.83984(19) 0.9296(2) 0.1100(18) Uani 1 1 d DU . .
N32 N 0.2482(8) 0.0468(3) 0.4752(3) 0.0466(11) Uani 0.584(4) 1 d PDU A 1
O14 O 0.2152(8) 0.0352(3) 0.5207(3) 0.0605(15) Uani 0.584(4) 1 d PDU A 1
O15 O 0.2067(8) 0.0306(2) 0.4210(3) 0.0632(15) Uani 0.584(4) 1 d PDU A 1
O16 O 0.3173(3) 0.07482(18) 0.4707(2) 0.0458(9) Uani 0.584(4) 1 d PDU A 1
N32A N 0.2432(12) 0.0483(4) 0.4625(4) 0.0466(11) Uani 0.416(4) 1 d PDU A 2
O14A O 0.2161(12) 0.0508(4) 0.5133(5) 0.0605(15) Uani 0.416(4) 1 d PDU A 2
O15A O 0.2039(12) 0.0154(3) 0.4268(5) 0.0632(15) Uani 0.416(4) 1 d PDU A 2
O16A O 0.2734(5) 0.0771(2) 0.4276(3) 0.0458(9) Uani 0.416(4) 1 d PDU A 2


_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 N2 2.061(2) . ?
Zn1 N14 2.090(2) . ?
Zn1 O3 2.126(2) . ?
Zn1 N13 2.134(2) . ?
Zn1 O1 2.159(2) . ?
Zn1 N1 2.170(2) . ?
Zn2 N20 2.065(2) . ?
Zn2 N5 2.078(2) . ?
Zn2 O1 2.1286(19) . ?
Zn2 O4 2.139(2) . ?
Zn2 N19 2.150(2) . ?
Zn2 N6 2.161(2) . ?
Zn3 N17 2.070(2) . ?
Zn3 N8 2.105(2) . ?
Zn3 O3 2.114(2) . ?
Zn3 N7 2.152(2) . ?
Zn3 O2 2.164(2) . ?
Zn3 N18 2.181(2) . ?
Zn4 N11 2.059(2) . ?
Zn4 N23 2.105(3) . ?
Zn4 O4 2.105(2) . ?
Zn4 N24 2.142(2) . ?
Zn4 O2 2.163(2) . ?
Zn4 N12 2.164(2) . ?
O1 C8 1.287(3) . ?
N1 C1 1.332(4) . ?
N1 C5 1.353(4) . ?
N2 C6 1.290(4) . ?
N2 N3 1.376(3) . ?
N3 C8 1.327(3) . ?
N4 N5 1.354(3) . ?
N4 C8 1.375(4) . ?
N4 H4N 0.868(19) . ?
N5 C10 1.290(4) . ?
N6 C15 1.338(4) . ?
N6 C11 1.357(4) . ?
C1 C2 1.393(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.375(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.489(4) . ?
C6 C7 1.498(4) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C9 C10 1.490(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.483(4) . ?
C11 C12 1.382(4) . ?
C12 C13 1.398(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
O2 C28 1.284(3) . ?
N7 C21 1.338(4) . ?
N7 C25 1.351(4) . ?
N8 C26 1.288(4) . ?
N8 N9 1.346(3) . ?
N9 C28 1.380(4) . ?
N9 H9N 0.86(2) . ?
N10 C28 1.327(4) . ?
N10 N11 1.374(3) . ?
N11 C30 1.294(4) . ?
N12 C35 1.340(4) . ?
N12 C31 1.348(4) . ?
C21 C22 1.385(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.485(4) . ?
C26 C27 1.486(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.488(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.482(4) . ?
C31 C32 1.395(4) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
O3 C48 1.283(3) . ?
N13 C41 1.342(4) . ?
N13 C45 1.353(4) . ?
N14 C46 1.291(4) . ?
N14 N15 1.362(3) . ?
N15 C48 1.369(4) . ?
N15 H15N 0.844(19) . ?
N16 C48 1.334(4) . ?
N16 N17 1.370(3) . ?
N17 C50 1.296(4) . ?
N18 C55 1.334(4) . ?
N18 C51 1.345(4) . ?
C41 C42 1.382(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.385(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.403(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.484(4) . ?
C46 C47 1.486(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 C50 1.495(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.488(4) . ?
C51 C52 1.382(4) . ?
C52 C53 1.387(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.371(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
O4 C68 1.284(3) . ?
N19 C61 1.334(4) . ?
N19 C65 1.353(4) . ?
N20 C66 1.289(4) . ?
N20 N21 1.370(3) . ?
N21 C68 1.328(4) . ?
N22 N23 1.352(3) . ?
N22 C68 1.385(4) . ?
N22 H22N 0.870(19) . ?
N23 C70 1.288(4) . ?
N24 C75 1.334(4) . ?
N24 C71 1.351(4) . ?
C61 C62 1.393(4) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.396(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.392(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.494(4) . ?
C66 C67 1.496(4) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 C70 1.489(5) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.480(4) . ?
C71 C72 1.391(4) . ?
C72 C73 1.378(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.379(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.395(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
Zn5 N4S 1.954(3) . ?
Zn5 N3S 1.956(3) . ?
Zn5 N1S 1.961(3) . ?
Zn5 N2S 1.970(3) . ?
N1S C1S 1.162(4) . ?
C1S S1S 1.622(4) . ?
N2S C2S 1.160(4) . ?
C2S S2S 1.624(3) . ?
N3S C3S 1.159(5) . ?
C3S S3S 1.631(4) . ?
N4S C4S 1.160(4) . ?
C4S S4S 1.624(4) . ?
N31 O11 1.225(4) . ?
N31 O13 1.256(5) . ?
N31 O12 1.284(5) . ?
N32 O14 1.219(5) . ?
N32 O16 1.264(6) . ?
N32 O15 1.278(6) . ?
N32A O14A 1.238(7) . ?
N32A O16A 1.267(7) . ?
N32A O15A 1.286(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 N14 174.54(9) . . ?
N2 Zn1 O3 101.21(8) . . ?
N14 Zn1 O3 74.65(8) . . ?
N2 Zn1 N13 109.42(9) . . ?
N14 Zn1 N13 75.13(9) . . ?
O3 Zn1 N13 148.76(8) . . ?
N2 Zn1 O1 74.38(8) . . ?
N14 Zn1 O1 109.01(8) . . ?
O3 Zn1 O1 91.59(8) . . ?
N13 Zn1 O1 90.82(8) . . ?
N2 Zn1 N1 75.92(9) . . ?
N14 Zn1 N1 100.49(9) . . ?
O3 Zn1 N1 92.53(8) . . ?
N13 Zn1 N1 100.57(9) . . ?
O1 Zn1 N1 150.25(8) . . ?
N20 Zn2 N5 178.40(10) . . ?
N20 Zn2 O1 105.46(8) . . ?
N5 Zn2 O1 75.15(8) . . ?
N20 Zn2 O4 74.58(8) . . ?
N5 Zn2 O4 106.92(8) . . ?
O1 Zn2 O4 92.03(8) . . ?
N20 Zn2 N19 76.89(9) . . ?
N5 Zn2 N19 101.61(9) . . ?
O1 Zn2 N19 95.44(8) . . ?
O4 Zn2 N19 151.46(8) . . ?
N20 Zn2 N6 104.47(9) . . ?
N5 Zn2 N6 75.10(9) . . ?
O1 Zn2 N6 149.36(8) . . ?
O4 Zn2 N6 89.66(9) . . ?
N19 Zn2 N6 97.54(9) . . ?
N17 Zn3 N8 168.42(9) . . ?
N17 Zn3 O3 74.77(8) . . ?
N8 Zn3 O3 115.66(8) . . ?
N17 Zn3 N7 110.85(9) . . ?
N8 Zn3 N7 74.72(9) . . ?
O3 Zn3 N7 93.46(8) . . ?
N17 Zn3 O2 101.76(9) . . ?
N8 Zn3 O2 73.82(8) . . ?
O3 Zn3 O2 91.91(8) . . ?
N7 Zn3 O2 147.23(9) . . ?
N17 Zn3 N18 75.41(10) . . ?
N8 Zn3 N18 94.32(10) . . ?
O3 Zn3 N18 150.02(9) . . ?
N7 Zn3 N18 94.21(9) . . ?
O2 Zn3 N18 97.09(9) . . ?
N11 Zn4 N23 172.61(10) . . ?
N11 Zn4 O4 110.75(9) . . ?
N23 Zn4 O4 74.31(9) . . ?
N11 Zn4 N24 100.69(10) . . ?
N23 Zn4 N24 75.04(10) . . ?
O4 Zn4 N24 147.96(9) . . ?
N11 Zn4 O2 74.97(9) . . ?
N23 Zn4 O2 110.74(9) . . ?
O4 Zn4 O2 91.93(8) . . ?
N24 Zn4 O2 90.28(9) . . ?
N11 Zn4 N12 75.61(10) . . ?
N23 Zn4 N12 98.82(10) . . ?
O4 Zn4 N12 95.69(9) . . ?
N24 Zn4 N12 97.99(9) . . ?
O2 Zn4 N12 150.43(9) . . ?
C8 O1 Zn2 114.89(17) . . ?
C8 O1 Zn1 110.27(17) . . ?
Zn2 O1 Zn1 134.80(9) . . ?
C1 N1 C5 118.8(3) . . ?
C1 N1 Zn1 127.8(2) . . ?
C5 N1 Zn1 113.36(19) . . ?
C6 N2 N3 119.7(2) . . ?
C6 N2 Zn1 120.56(19) . . ?
N3 N2 Zn1 119.75(17) . . ?
C8 N3 N2 108.6(2) . . ?
N5 N4 C8 115.2(2) . . ?
N5 N4 H4N 128(2) . . ?
C8 N4 H4N 117(2) . . ?
C10 N5 N4 122.8(2) . . ?
C10 N5 Zn2 121.31(19) . . ?
N4 N5 Zn2 115.84(17) . . ?
C15 N6 C11 119.0(3) . . ?
C15 N6 Zn2 126.6(2) . . ?
C11 N6 Zn2 114.41(18) . . ?
N1 C1 C2 123.1(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 121.1 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.7(2) . . ?
C4 C5 C6 122.7(3) . . ?
N2 C6 C5 114.2(2) . . ?
N2 C6 C7 123.7(3) . . ?
C5 C6 C7 122.1(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 126.8(3) . . ?
O1 C8 N4 118.3(2) . . ?
N3 C8 N4 114.9(2) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 113.5(2) . . ?
N5 C10 C9 123.9(3) . . ?
C11 C10 C9 122.6(3) . . ?
N6 C11 C12 121.5(3) . . ?
N6 C11 C10 115.6(2) . . ?
C12 C11 C10 122.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N6 C15 C14 122.8(3) . . ?
N6 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C28 O2 Zn4 109.08(17) . . ?
C28 O2 Zn3 114.82(18) . . ?
Zn4 O2 Zn3 134.66(10) . . ?
C21 N7 C25 118.8(3) . . ?
C21 N7 Zn3 126.1(2) . . ?
C25 N7 Zn3 114.88(19) . . ?
C26 N8 N9 122.9(2) . . ?
C26 N8 Zn3 120.4(2) . . ?
N9 N8 Zn3 115.97(18) . . ?
N8 N9 C28 115.5(2) . . ?
N8 N9 H9N 127(2) . . ?
C28 N9 H9N 117(2) . . ?
C28 N10 N11 108.4(2) . . ?
C30 N11 N10 119.8(3) . . ?
C30 N11 Zn4 120.2(2) . . ?
N10 N11 Zn4 119.33(18) . . ?
C35 N12 C31 119.0(3) . . ?
C35 N12 Zn4 127.4(2) . . ?
C31 N12 Zn4 113.6(2) . . ?
N7 C21 C22 122.7(3) . . ?
N7 C21 H21 118.7 . . ?
C22 C21 H21 118.7 . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.3(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 118.6(3) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
N7 C25 C24 121.8(3) . . ?
N7 C25 C26 115.9(2) . . ?
C24 C25 C26 122.3(3) . . ?
N8 C26 C25 113.3(3) . . ?
N8 C26 C27 124.2(3) . . ?
C25 C26 C27 122.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 N10 128.1(3) . . ?
O2 C28 N9 118.0(3) . . ?
N10 C28 N9 113.9(3) . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N11 C30 C31 113.8(3) . . ?
N11 C30 C29 124.3(3) . . ?
C31 C30 C29 121.9(3) . . ?
N12 C31 C32 121.4(3) . . ?
N12 C31 C30 115.7(3) . . ?
C32 C31 C30 122.9(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 H32 120.7 . . ?
C31 C32 H32 120.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 117.6(3) . . ?
C33 C34 H34 121.2 . . ?
C35 C34 H34 121.2 . . ?
N12 C35 C34 122.7(3) . . ?
N12 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C48 O3 Zn3 111.63(17) . . ?
C48 O3 Zn1 115.34(18) . . ?
Zn3 O3 Zn1 133.02(9) . . ?
C41 N13 C45 119.0(3) . . ?
C41 N13 Zn1 125.9(2) . . ?
C45 N13 Zn1 115.11(19) . . ?
C46 N14 N15 123.1(2) . . ?
C46 N14 Zn1 120.6(2) . . ?
N15 N14 Zn1 116.20(17) . . ?
N14 N15 C48 114.0(2) . . ?
N14 N15 H15N 120(2) . . ?
C48 N15 H15N 124(2) . . ?
C48 N16 N17 108.8(2) . . ?
C50 N17 N16 120.4(2) . . ?
C50 N17 Zn3 120.5(2) . . ?
N16 N17 Zn3 118.69(18) . . ?
C55 N18 C51 118.5(3) . . ?
C55 N18 Zn3 127.7(2) . . ?
C51 N18 Zn3 113.7(2) . . ?
N13 C41 C42 122.9(3) . . ?
N13 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C43 118.5(3) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C42 C43 C44 119.2(3) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C45 C44 C43 119.0(3) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
N13 C45 C44 121.4(3) . . ?
N13 C45 C46 115.6(2) . . ?
C44 C45 C46 122.9(3) . . ?
N14 C46 C45 113.1(2) . . ?
N14 C46 C47 124.9(3) . . ?
C45 C46 C47 122.0(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O3 C48 N16 125.9(3) . . ?
O3 C48 N15 119.3(3) . . ?
N16 C48 N15 114.8(2) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N17 C50 C51 113.9(3) . . ?
N17 C50 C49 125.0(3) . . ?
C51 C50 C49 121.1(3) . . ?
N18 C51 C52 122.2(3) . . ?
N18 C51 C50 115.9(3) . . ?
C52 C51 C50 122.0(3) . . ?
C51 C52 C53 118.7(3) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 119.6(3) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 118.3(3) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
N18 C55 C54 122.8(3) . . ?
N18 C55 H55 118.6 . . ?
C54 C55 H55 118.6 . . ?
C68 O4 Zn4 116.75(18) . . ?
C68 O4 Zn2 110.36(17) . . ?
Zn4 O4 Zn2 132.75(10) . . ?
C61 N19 C65 119.3(2) . . ?
C61 N19 Zn2 127.8(2) . . ?
C65 N19 Zn2 112.76(19) . . ?
C66 N20 N21 120.9(2) . . ?
C66 N20 Zn2 119.4(2) . . ?
N21 N20 Zn2 119.56(17) . . ?
C68 N21 N20 108.1(2) . . ?
N23 N22 C68 114.3(2) . . ?
N23 N22 H22N 120(2) . . ?
C68 N22 H22N 122(2) . . ?
C70 N23 N22 123.8(3) . . ?
C70 N23 Zn4 120.2(2) . . ?
N22 N23 Zn4 115.79(18) . . ?
C75 N24 C71 119.7(3) . . ?
C75 N24 Zn4 125.3(2) . . ?
C71 N24 Zn4 115.0(2) . . ?
N19 C61 C62 122.7(3) . . ?
N19 C61 H61 118.6 . . ?
C62 C61 H61 118.6 . . ?
C63 C62 C61 118.1(3) . . ?
C63 C62 H62 120.9 . . ?
C61 C62 H62 120.9 . . ?
C62 C63 C64 119.8(3) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 118.7(3) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
N19 C65 C64 121.3(3) . . ?
N19 C65 C66 116.3(2) . . ?
C64 C65 C66 122.4(3) . . ?
N20 C66 C65 114.2(2) . . ?
N20 C66 C67 125.4(3) . . ?
C65 C66 C67 120.5(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O4 C68 N21 127.3(3) . . ?
O4 C68 N22 117.8(3) . . ?
N21 C68 N22 114.9(3) . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N23 C70 C71 113.4(3) . . ?
N23 C70 C69 124.7(3) . . ?
C71 C70 C69 121.9(3) . . ?
N24 C71 C72 120.7(3) . . ?
N24 C71 C70 116.1(3) . . ?
C72 C71 C70 123.2(3) . . ?
C73 C72 C71 119.6(3) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 119.6(3) . . ?
C72 C73 H73 120.2 . . ?
C74 C73 H73 120.2 . . ?
C73 C74 C75 118.2(3) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
N24 C75 C74 122.2(3) . . ?
N24 C75 H75 118.9 . . ?
C74 C75 H75 118.9 . . ?
N4S Zn5 N3S 108.46(14) . . ?
N4S Zn5 N1S 108.33(13) . . ?
N3S Zn5 N1S 111.18(13) . . ?
N4S Zn5 N2S 110.41(13) . . ?
N3S Zn5 N2S 112.23(13) . . ?
N1S Zn5 N2S 106.17(13) . . ?
C1S N1S Zn5 171.0(3) . . ?
N1S C1S S1S 178.7(3) . . ?
C2S N2S Zn5 164.2(3) . . ?
N2S C2S S2S 179.3(3) . . ?
C3S N3S Zn5 172.8(3) . . ?
N3S C3S S3S 179.5(4) . . ?
C4S N4S Zn5 165.6(3) . . ?
N4S C4S S4S 179.5(3) . . ?
O11 N31 O13 119.3(4) . . ?
O11 N31 O12 119.5(4) . . ?
O13 N31 O12 121.2(4) . . ?
O14 N32 O16 131.0(6) . . ?
O14 N32 O15 118.5(6) . . ?
O16 N32 O15 110.4(5) . . ?
O14A N32A O16A 133.6(9) . . ?
O14A N32A O15A 114.8(7) . . ?
O16A N32A O15A 107.1(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H9N S3S 0.86(2) 2.52(2) 3.355(3) 166(3) .
N15 H15N O15 0.844(19) 2.12(3) 2.889(6) 150(3) 3_656
N15 H15N O15A 0.844(19) 1.72(3) 2.480(8) 149(4) 3_656
N22 H22N O15 0.870(19) 1.99(3) 2.771(9) 149(3) 3_656
N22 H22N O15A 0.870(19) 2.00(3) 2.722(13) 140(3) 3_656

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.095
# SQUEEZE RESULTS (APPEND TO CIF) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.460 0.138 0.261 286 88 ' '
2 -0.040 0.362 0.761 286 88 ' '
3 0.040 0.638 0.239 286 88 ' '
4 -0.460 0.862 0.739 286 88 ' '
_platon_squeeze_details          
; 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1426272'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_date             2012-01-19T17:21:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 1024G
;
_chemical_name_common            1024G
_chemical_formula_moiety         'C15 H18 N6 O, C4 N4 S4 Zn, 2(C H4 O)'
_chemical_formula_sum            'C21 H26 N10 O3 S4 Zn'
_chemical_formula_weight         660.13

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4520(3)
_cell_length_b                   12.1060(4)
_cell_length_c                   13.1380(4)
_cell_angle_alpha                115.338(3)
_cell_angle_beta                 99.128(2)
_cell_angle_gamma                104.7070(10)
_cell_volume                     1516.01(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    292(2)
_cell_measurement_reflns_used    320
_cell_measurement_theta_min      3
_cell_measurement_theta_max      20

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            clear
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_special_details           
;
 1 degree and 20 seconds exposure per step
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_absorpt_correction_T_min  0.5611
_exptl_absorpt_correction_T_max  0.8061

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      292(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_number            11371
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.2
_diffrn_reflns_theta_max         28.2
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_reflns_number_total             6820
_reflns_number_gt                3473
_reflns_threshold_expression     >2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       KappaCCD
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0504P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0049(8)
_refine_ls_number_reflns         6820
_refine_ls_number_parameters     359
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.042
_refine_ls_wR_factor_ref         0.114
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.903
_refine_ls_restrained_S_all      0.903
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.057

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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
C1 C -0.0637(3) 0.2256(3) 0.9965(3) 0.0502(7) Uani 1 1 d . . .
H1A H -0.1514 0.1925 0.9638 0.06 Uiso 1 1 calc R . .
C2 C -0.0091(3) 0.1928(3) 1.0748(3) 0.0574(8) Uani 1 1 d . . .
H2 H -0.0587 0.137 1.0956 0.069 Uiso 1 1 calc R . .
C3 C 0.1199(3) 0.2442(3) 1.1217(3) 0.0600(8) Uani 1 1 d . . .
H3A H 0.1588 0.2251 1.1766 0.072 Uiso 1 1 calc R . .
C4 C 0.1929(3) 0.3237(3) 1.0882(3) 0.0514(7) Uani 1 1 d . . .
H4A H 0.2807 0.357 1.1195 0.062 Uiso 1 1 calc R . .
C5 C 0.1362(2) 0.3543(2) 1.0083(2) 0.0390(6) Uani 1 1 d . . .
C6 C 0.2057(2) 0.4357(3) 0.9647(2) 0.0443(7) Uani 1 1 d . . .
C7 C 0.3459(3) 0.4765(4) 0.9950(3) 0.0756(11) Uani 1 1 d . . .
H7A H 0.3706 0.4641 0.9256 0.113 Uiso 1 1 calc R . .
H7B H 0.3735 0.4245 1.0247 0.113 Uiso 1 1 calc R . .
H7C H 0.3842 0.5673 1.0544 0.113 Uiso 1 1 calc R . .
C8 C 0.1124(3) 0.5545(3) 0.7774(2) 0.0406(6) Uani 1 1 d . . .
C9 C 0.1693(2) 0.7542(3) 0.6476(2) 0.0393(6) Uani 1 1 d . . .
C10 C 0.3057(3) 0.8423(3) 0.7067(3) 0.0580(8) Uani 1 1 d . . .
H10A H 0.3261 0.8732 0.7902 0.087 Uiso 1 1 calc R . .
H10B H 0.3199 0.9157 0.6929 0.087 Uiso 1 1 calc R . .
H10C H 0.3584 0.7947 0.6749 0.087 Uiso 1 1 calc R . .
C11 C 0.0885(2) 0.7697(3) 0.5587(2) 0.0411(6) Uani 1 1 d . . .
C12 C 0.1331(3) 0.8456(3) 0.5101(3) 0.0532(8) Uani 1 1 d . . .
H12 H 0.2199 0.8895 0.5309 0.064 Uiso 1 1 calc R . .
C13 C 0.0499(3) 0.8572(3) 0.4308(3) 0.0644(9) Uani 1 1 d . . .
H13 H 0.0807 0.9081 0.3975 0.077 Uiso 1 1 calc R . .
C14 C -0.0775(4) 0.7942(3) 0.4006(3) 0.0655(9) Uani 1 1 d . . .
H14 H -0.1344 0.8026 0.3479 0.079 Uiso 1 1 calc R . .
C15 C -0.1192(3) 0.7188(3) 0.4492(3) 0.0604(9) Uani 1 1 d . . .
H15 H -0.2058 0.6752 0.4299 0.072 Uiso 1 1 calc R . .
C16 C 0.0510(3) 1.0148(3) 1.2374(2) 0.0481(7) Uani 1 1 d . . .
C17 C 0.3985(3) 1.1463(3) 1.5487(4) 0.0675(10) Uani 1 1 d . . .
C18 C 0.4152(3) 0.9036(3) 1.0971(3) 0.0535(8) Uani 1 1 d U . .
C19 C 0.4755(3) 1.3526(3) 1.2829(3) 0.0498(7) Uani 1 1 d . . .
C20 C -0.2917(3) 0.4728(4) 0.5674(3) 0.0770(10) Uani 1 1 d . . .
H20A H -0.3115 0.3801 0.5227 0.115 Uiso 1 1 calc R . .
H20B H -0.3441 0.4988 0.5242 0.115 Uiso 1 1 calc R . .
H20C H -0.3073 0.4941 0.642 0.115 Uiso 1 1 calc R . .
C21 C -0.2690(3) 0.2740(4) 0.7414(4) 0.0890(13) Uani 1 1 d . . .
H21A H -0.3193 0.2535 0.7873 0.133 Uiso 1 1 calc R . .
H21B H -0.2806 0.1949 0.6716 0.133 Uiso 1 1 calc R . .
H21C H -0.2949 0.3321 0.7191 0.133 Uiso 1 1 calc R . .
N1 N 0.0088(2) 0.3048(2) 0.96699(19) 0.0428(5) Uani 1 1 d . . .
H1 H -0.0278 0.3254 0.919 0.051 Uiso 1 1 calc R . .
N2 N 0.1336(2) 0.4602(2) 0.89775(19) 0.0428(6) Uani 1 1 d . . .
N3 N 0.1893(2) 0.5369(2) 0.8548(2) 0.0477(6) Uani 1 1 d . . .
H3 H 0.2704 0.5732 0.8758 0.057 Uiso 1 1 calc R . .
N4 N 0.1770(2) 0.6445(2) 0.7511(2) 0.0460(6) Uani 1 1 d . . .
H4 H 0.2572 0.687 0.7848 0.055 Uiso 1 1 calc R . .
N5 N 0.1102(2) 0.6654(2) 0.66906(19) 0.0418(5) Uani 1 1 d . . .
N6 N -0.0376(2) 0.7064(2) 0.52448(19) 0.0464(6) Uani 1 1 d . . .
H6 H -0.0666 0.6561 0.5522 0.056 Uiso 1 1 calc R . .
N7 N 0.1603(3) 1.0557(3) 1.2591(2) 0.0686(8) Uani 1 1 d . . .
N8 N 0.4019(3) 1.1284(3) 1.4552(3) 0.0931(11) Uani 1 1 d . . .
N9 N 0.3813(2) 0.9677(3) 1.1717(3) 0.0635(7) Uani 1 1 d U . .
N10 N 0.4219(3) 1.2644(3) 1.2923(3) 0.0671(8) Uani 1 1 d . . .
O1 O -0.00229(17) 0.49473(18) 0.73484(16) 0.0480(5) Uani 1 1 d . . .
O2 O -0.1666(2) 0.5377(3) 0.5865(3) 0.0916(9) Uani 1 1 d . . .
H2N H -0.1219 0.5157 0.6236 0.137 Uiso 1 1 calc R . .
O3 O -0.14375(19) 0.3335(3) 0.8075(2) 0.0785(7) Uani 1 1 d . . .
H3O H -0.1067 0.3841 0.787 0.118 Uiso 1 1 calc R . .
S1 S -0.10063(8) 0.95828(8) 1.20602(8) 0.0646(3) Uani 1 1 d . . .
S2 S 0.39490(9) 1.17075(10) 1.67867(9) 0.0790(3) Uani 1 1 d . . .
S3 S 0.46118(8) 0.81129(9) 0.99237(8) 0.0705(3) Uani 1 1 d U . .
S4 S 0.54778(8) 1.47950(9) 1.27229(8) 0.0634(2) Uani 1 1 d . . .
Zn1 Zn 0.34564(3) 1.10453(4) 1.29802(3) 0.05900(16) Uani 1 1 d U . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.332(3) . ?
C1 C2 1.371(4) . ?
C1 H1A 0.93 . ?
C2 C3 1.367(4) . ?
C2 H2 0.93 . ?
C3 C4 1.375(4) . ?
C3 H3A 0.93 . ?
C4 C5 1.378(4) . ?
C4 H4A 0.93 . ?
C5 N1 1.344(3) . ?
C5 C6 1.471(4) . ?
C6 N2 1.287(3) . ?
C6 C7 1.486(4) . ?
C7 H7A 0.96 . ?
C7 H7B 0.96 . ?
C7 H7C 0.96 . ?
C8 O1 1.225(3) . ?
C8 N3 1.360(3) . ?
C8 N4 1.360(3) . ?
C9 N5 1.282(3) . ?
C9 C11 1.479(4) . ?
C9 C10 1.496(4) . ?
C10 H10A 0.96 . ?
C10 H10B 0.96 . ?
C10 H10C 0.96 . ?
C11 N6 1.346(3) . ?
C11 C12 1.372(4) . ?
C12 C13 1.375(4) . ?
C12 H12 0.93 . ?
C13 C14 1.364(4) . ?
C13 H13 0.93 . ?
C14 C15 1.359(4) . ?
C14 H14 0.93 . ?
C15 N6 1.333(4) . ?
C15 H15 0.93 . ?
C16 N7 1.160(4) . ?
C16 S1 1.607(3) . ?
C17 N8 1.162(4) . ?
C17 S2 1.612(4) . ?
C18 N9 1.156(4) . ?
C18 S3 1.622(4) . ?
C19 N10 1.156(4) . ?
C19 S4 1.624(3) . ?
C20 O2 1.371(4) . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 O3 1.369(4) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
N1 H1 0.86 . ?
N2 N3 1.361(3) . ?
N3 H3 0.86 . ?
N4 N5 1.371(3) . ?
N4 H4 0.86 . ?
N6 H6 0.86 . ?
N7 Zn1 1.968(3) . ?
N8 Zn1 1.933(4) . ?
N9 Zn1 1.968(3) . ?
N10 Zn1 1.950(3) . ?
O2 H2N 0.82 . ?
O3 H3O 0.82 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 120.0(3) . . ?
N1 C1 H1A 120 . . ?
C2 C1 H1A 120 . . ?
C3 C2 C1 118.3(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 120.2(3) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 117.4(2) . . ?
N1 C5 C6 118.2(2) . . ?
C4 C5 C6 124.4(2) . . ?
N2 C6 C5 113.8(2) . . ?
N2 C6 C7 126.4(3) . . ?
C5 C6 C7 119.7(2) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C8 N3 123.8(2) . . ?
O1 C8 N4 123.6(2) . . ?
N3 C8 N4 112.7(2) . . ?
N5 C9 C11 113.9(2) . . ?
N5 C9 C10 126.2(2) . . ?
C11 C9 C10 119.8(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 C12 117.8(3) . . ?
N6 C11 C9 117.7(2) . . ?
C12 C11 C9 124.5(3) . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C13 C14 H14 120.8 . . ?
N6 C15 C14 120.8(3) . . ?
N6 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N7 C16 S1 179.4(3) . . ?
N8 C17 S2 179.5(4) . . ?
N9 C18 S3 179.0(3) . . ?
N10 C19 S4 177.8(3) . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C1 N1 C5 123.5(2) . . ?
C1 N1 H1 118.2 . . ?
C5 N1 H1 118.2 . . ?
C6 N2 N3 118.3(2) . . ?
C8 N3 N2 117.8(2) . . ?
C8 N3 H3 121.1 . . ?
N2 N3 H3 121.1 . . ?
C8 N4 N5 117.8(2) . . ?
C8 N4 H4 121.1 . . ?
N5 N4 H4 121.1 . . ?
C9 N5 N4 118.2(2) . . ?
C15 N6 C11 122.5(3) . . ?
C15 N6 H6 118.7 . . ?
C11 N6 H6 118.7 . . ?
C16 N7 Zn1 172.4(3) . . ?
C17 N8 Zn1 158.3(3) . . ?
C18 N9 Zn1 169.2(3) . . ?
C19 N10 Zn1 172.5(3) . . ?
C20 O2 H2N 109.5 . . ?
C21 O3 H3O 109.5 . . ?
N8 Zn1 N10 111.70(14) . . ?
N8 Zn1 N9 116.50(13) . . ?
N10 Zn1 N9 105.14(12) . . ?
N8 Zn1 N7 105.36(14) . . ?
N10 Zn1 N7 110.39(11) . . ?
N9 Zn1 N7 107.69(11) . . ?



loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O3 0.86 1.87 2.708(3) 165 .
N3 H3 S3 0.86 2.72 3.438(2) 142.1 .
N4 H4 S3 0.86 2.8 3.554(2) 147.2 .
N6 H6 O2 0.86 1.86 2.700(3) 166 .
O2 H2N O1 0.82 1.98 2.795(3) 170.1 .
O3 H3O O1 0.82 1.98 2.797(3) 173 .

# END of CIF
####################################################################### 
# 
# 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_ac
_database_code_depnum_ccdc_archive 'CCDC 1426273'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H60 N30 Na O16 Zn4'
_chemical_formula_weight         1741.85

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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   13.9941(9)
_cell_length_b                   13.9941(9)
_cell_length_c                   35.739(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6998.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    12879
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.8

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3556
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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  'STOE IPDS-2T'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16119
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3443
_reflns_number_gt                2505
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0880P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3443
_refine_ls_number_parameters     238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1356
_refine_ls_wR_factor_gt          0.1263
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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 0.44466(3) 0.55854(3) 0.129248(11) 0.03268(17) Uani 1 1 d . . .
O1 O 0.55991(18) 0.63118(19) 0.10220(6) 0.0318(6) Uani 1 1 d . . .
N1 N 0.3062(3) 0.4862(3) 0.12626(9) 0.0417(8) Uani 1 1 d . . .
N2 N 0.4122(2) 0.5529(2) 0.07241(8) 0.0355(7) Uani 1 1 d . . .
N3 N 0.4767(3) 0.5920(3) 0.04869(9) 0.0415(8) Uani 1 1 d . . .
N4 N 0.6164(3) 0.6729(3) 0.04337(8) 0.0423(8) Uani 1 1 d . . .
N5 N 0.6891(3) 0.7134(2) 0.06309(9) 0.0367(7) Uani 1 1 d . . .
N6 N 0.8157(3) 0.7804(2) 0.10945(10) 0.0407(8) Uani 1 1 d . . .
C1 C 0.2538(3) 0.4536(3) 0.15462(13) 0.0496(11) Uani 1 1 d . . .
H1 H 0.2755 0.4646 0.1794 0.060 Uiso 1 1 calc R . .
C2 C 0.1683(4) 0.4040(4) 0.14943(16) 0.0604(13) Uani 1 1 d . . .
H2 H 0.1323 0.3822 0.1703 0.073 Uiso 1 1 calc R . .
C3 C 0.1376(4) 0.3875(4) 0.11409(16) 0.0616(13) Uani 1 1 d . . .
H3 H 0.0801 0.3532 0.1099 0.074 Uiso 1 1 calc R . .
C4 C 0.1910(3) 0.4211(4) 0.08399(15) 0.0557(12) Uani 1 1 d . . .
H4 H 0.1703 0.4099 0.0591 0.067 Uiso 1 1 calc R . .
C5 C 0.2753(3) 0.4714(3) 0.09084(12) 0.0423(10) Uani 1 1 d . . .
C6 C 0.3361(3) 0.5101(3) 0.06049(11) 0.0434(10) Uani 1 1 d . . .
C7 C 0.3109(4) 0.5001(5) 0.01996(13) 0.0650(15) Uani 1 1 d . . .
H7A H 0.3607 0.5298 0.0046 0.097 Uiso 1 1 calc R . .
H7B H 0.2496 0.5317 0.0152 0.097 Uiso 1 1 calc R . .
H7C H 0.3057 0.4322 0.0136 0.097 Uiso 1 1 calc R . .
C8 C 0.5520(3) 0.6333(3) 0.06638(10) 0.0360(9) Uani 1 1 d . . .
C9 C 0.7753(5) 0.7551(4) 0.00478(13) 0.0701(17) Uani 1 1 d . . .
H9A H 0.7197 0.7267 -0.0076 0.105 Uiso 1 1 calc R . .
H9B H 0.8329 0.7192 -0.0020 0.105 Uiso 1 1 calc R . .
H9C H 0.7824 0.8217 -0.0032 0.105 Uiso 1 1 calc R . .
C10 C 0.7614(3) 0.7517(3) 0.04652(11) 0.0438(10) Uani 1 1 d . . .
C11 C 0.8333(3) 0.7929(3) 0.07254(12) 0.0427(10) Uani 1 1 d . . .
C12 C 0.9120(4) 0.8419(4) 0.06002(15) 0.0559(12) Uani 1 1 d . . .
H12 H 0.9236 0.8485 0.0340 0.067 Uiso 1 1 calc R . .
C13 C 0.9743(4) 0.8814(4) 0.08585(17) 0.0636(14) Uani 1 1 d . . .
H13 H 1.0289 0.9159 0.0777 0.076 Uiso 1 1 calc R . .
C14 C 0.9562(4) 0.8702(4) 0.12368(15) 0.0571(12) Uani 1 1 d . . .
H14 H 0.9971 0.8974 0.1420 0.069 Uiso 1 1 calc R . .
C15 C 0.8761(3) 0.8176(3) 0.13399(13) 0.0491(11) Uani 1 1 d . . .
H15 H 0.8641 0.8080 0.1599 0.059 Uiso 1 1 calc R . .
N7 N 0.0000 0.5000 0.0000 0.0559(14) Uiso 1 2 d S . .
O2 O 0.0391(7) 0.5606(7) -0.0215(2) 0.085(2) Uiso 0.50 1 d P . .
O3 O -0.0785(6) 0.5119(7) 0.0107(2) 0.076(2) Uiso 0.50 1 d P . .
O4 O 0.0478(7) 0.4280(7) 0.0075(3) 0.085(3) Uiso 0.50 1 d P . .
N8 N 0.4840(6) 0.2875(5) 0.0338(2) 0.111(2) Uiso 1 1 d . . .
O5 O 0.5497(6) 0.3323(6) 0.0247(2) 0.0640(18) Uiso 0.50 1 d P . .
O6 O 0.4189(7) 0.2995(6) 0.0495(2) 0.075(2) Uiso 0.50 1 d P . .
O7 O 0.0000 0.2500 0.05228(17) 0.092(2) Uani 1 2 d S . .


_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 N5 2.078(3) 15_565 ?
Zn1 N2 2.083(3) . ?
Zn1 O1 2.137(3) . ?
Zn1 O1 2.149(3) 15_565 ?
Zn1 N6 2.150(4) 15_565 ?
Zn1 N1 2.189(4) . ?
O1 C8 1.285(4) . ?
O1 Zn1 2.149(3) 12_766 ?
N1 C1 1.332(6) . ?
N1 C5 1.354(5) . ?
N2 C6 1.294(6) . ?
N2 N3 1.354(5) . ?
N3 C8 1.358(5) . ?
N4 C8 1.340(5) . ?
N4 N5 1.361(5) . ?
N5 C10 1.289(5) . ?
N5 Zn1 2.078(3) 12_766 ?
N6 C15 1.325(6) . ?
N6 C11 1.354(5) . ?
N6 Zn1 2.150(4) 12_766 ?
C1 C2 1.396(7) . ?
C2 C3 1.354(8) . ?
C3 C4 1.391(8) . ?
C4 C5 1.395(7) . ?
C5 C6 1.482(6) . ?
C6 C7 1.497(6) . ?
C9 C10 1.505(6) . ?
C10 C11 1.487(7) . ?
C11 C12 1.371(6) . ?
C12 C13 1.385(8) . ?
C13 C14 1.385(8) . ?
C14 C15 1.390(7) . ?
N7 O3 1.176(9) . ?
N7 O3 1.176(9) 9_565 ?
N7 O4 1.240(10) 9_565 ?
N7 O4 1.240(10) . ?
N7 O2 1.269(10) 9_565 ?
N7 O2 1.269(10) . ?
O2 O3 1.219(12) 9_565 ?
O2 O4 1.325(12) 9_565 ?
O3 O4 1.148(12) 9_565 ?
O3 O2 1.219(12) 9_565 ?
O4 O3 1.148(12) 9_565 ?
O4 O2 1.325(12) 9_565 ?
N8 O6 1.084(10) . ?
N8 N8 1.141(13) 6_554 ?
N8 O5 1.159(10) . ?
N8 O5 1.772(12) 6_554 ?
O5 N8 1.772(12) 6_554 ?

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
N5 Zn1 N2 174.49(13) 15_565 . ?
N5 Zn1 O1 110.23(11) 15_565 . ?
N2 Zn1 O1 75.03(11) . . ?
N5 Zn1 O1 74.47(11) 15_565 15_565 ?
N2 Zn1 O1 104.08(11) . 15_565 ?
O1 Zn1 O1 92.52(14) . 15_565 ?
N5 Zn1 N6 75.90(13) 15_565 15_565 ?
N2 Zn1 N6 105.90(13) . 15_565 ?
O1 Zn1 N6 92.78(12) . 15_565 ?
O1 Zn1 N6 149.91(12) 15_565 15_565 ?
N5 Zn1 N1 99.64(13) 15_565 . ?
N2 Zn1 N1 75.03(13) . . ?
O1 Zn1 N1 149.98(11) . . ?
O1 Zn1 N1 92.58(12) 15_565 . ?
N6 Zn1 N1 97.44(13) 15_565 . ?
C8 O1 Zn1 113.3(2) . . ?
C8 O1 Zn1 111.8(2) . 12_766 ?
Zn1 O1 Zn1 134.71(11) . 12_766 ?
C1 N1 C5 118.9(4) . . ?
C1 N1 Zn1 127.5(3) . . ?
C5 N1 Zn1 113.5(3) . . ?
C6 N2 N3 122.0(3) . . ?
C6 N2 Zn1 121.2(3) . . ?
N3 N2 Zn1 116.7(2) . . ?
N2 N3 C8 113.4(3) . . ?
C8 N4 N5 110.9(3) . . ?
C10 N5 N4 121.5(3) . . ?
C10 N5 Zn1 119.7(3) . 12_766 ?
N4 N5 Zn1 118.2(2) . 12_766 ?
C15 N6 C11 118.5(4) . . ?
C15 N6 Zn1 127.7(3) . 12_766 ?
C11 N6 Zn1 113.8(3) . 12_766 ?
N1 C1 C2 122.8(5) . . ?
C3 C2 C1 118.7(5) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 119.2(5) . . ?
N1 C5 C4 120.8(4) . . ?
N1 C5 C6 116.4(4) . . ?
C4 C5 C6 122.8(4) . . ?
N2 C6 C5 113.7(3) . . ?
N2 C6 C7 123.8(4) . . ?
C5 C6 C7 122.6(4) . . ?
O1 C8 N4 124.2(4) . . ?
O1 C8 N3 121.4(4) . . ?
N4 C8 N3 114.3(3) . . ?
N5 C10 C11 113.9(4) . . ?
N5 C10 C9 124.7(4) . . ?
C11 C10 C9 121.3(4) . . ?
N6 C11 C12 121.9(5) . . ?
N6 C11 C10 115.8(4) . . ?
C12 C11 C10 122.2(4) . . ?
C11 C12 C13 119.2(5) . . ?
C14 C13 C12 119.3(5) . . ?
C13 C14 C15 117.8(5) . . ?
N6 C15 C14 123.2(4) . . ?
O3 N7 O3 180.0(8) . 9_565 ?
O3 N7 O4 56.7(6) . 9_565 ?
O3 N7 O4 123.3(6) 9_565 9_565 ?
O3 N7 O4 123.3(6) . . ?
O3 N7 O4 56.7(6) 9_565 . ?
O4 N7 O4 180.0(10) 9_565 . ?
O3 N7 O2 59.6(6) . 9_565 ?
O3 N7 O2 120.4(6) 9_565 9_565 ?
O4 N7 O2 116.3(6) 9_565 9_565 ?
O4 N7 O2 63.7(6) . 9_565 ?
O3 N7 O2 120.4(6) . . ?
O3 N7 O2 59.6(6) 9_565 . ?
O4 N7 O2 63.7(6) 9_565 . ?
O4 N7 O2 116.3(6) . . ?
O2 N7 O2 180.0(6) 9_565 . ?
O3 O2 N7 56.4(6) 9_565 . ?
O3 O2 O4 113.4(9) 9_565 9_565 ?
N7 O2 O4 57.1(6) . 9_565 ?
O4 O3 N7 64.5(7) 9_565 . ?
O4 O3 O2 128.4(10) 9_565 9_565 ?
N7 O3 O2 64.0(6) . 9_565 ?
O3 O4 N7 58.9(7) 9_565 . ?
O3 O4 O2 118.0(10) 9_565 9_565 ?
N7 O4 O2 59.2(6) . 9_565 ?
O6 N8 N8 118.1(11) . 6_554 ?
O6 N8 O5 136.7(10) . . ?
N8 N8 O5 100.8(11) 6_554 . ?
O6 N8 O5 91.0(8) . 6_554 ?
N8 N8 O5 40.0(7) 6_554 6_554 ?
O5 N8 O5 132.2(7) . 6_554 ?
N8 O5 N8 39.2(7) . 6_554 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.080
