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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1057007'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16 N6 O4 Zn'
_chemical_formula_weight         505.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   19.7623(13)
_cell_length_b                   21.3747(14)
_cell_length_c                   8.3690(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.171(5)
_cell_angle_gamma                90.00
_cell_volume                     3273.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1427
_cell_measurement_theta_min      2.6112
_cell_measurement_theta_max      28.6551

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.026
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10200
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.62
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4924
_reflns_number_gt                3532
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0449P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(17)
_refine_ls_number_reflns         4924
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1073
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.301 -0.033 647 142 ' '
2 0.000 0.935 0.000 7 9 ' '
3 0.500 0.801 0.143 647 142 ' '
4 0.500 0.435 0.000 7 9 ' '
_platon_squeeze_details          
;
;

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 0.25861(3) 1.00732(3) 0.40768(6) 0.03699(18) Uani 1 1 d . . .
C1 C 0.3692(3) 1.0451(4) 0.6902(7) 0.0395(16) Uani 1 1 d . . .
C2 C 0.4372(3) 1.0446(3) 0.8528(7) 0.0447(16) Uani 1 1 d . . .
C3 C 0.4692(3) 0.9884(3) 0.9275(7) 0.058(2) Uani 1 1 d . . .
H3 H 0.4483 0.9507 0.8778 0.070 Uiso 1 1 calc R . .
C4 C 0.4686(3) 1.0997(3) 0.9283(7) 0.0472(16) Uani 1 1 d . . .
H4 H 0.4468 1.1375 0.8813 0.057 Uiso 1 1 calc R . .
C5 C 0.1169(3) 1.0215(3) 0.3788(8) 0.0534(19) Uani 1 1 d . . .
C6 C 0.0578(3) 1.0249(3) 0.4417(7) 0.0426(16) Uani 1 1 d . . .
C7 C 0.0709(3) 1.0249(4) 0.6124(8) 0.073(3) Uani 1 1 d . . .
H7 H 0.1191 1.0245 0.6909 0.087 Uiso 1 1 calc R . .
C8 C -0.0164(3) 1.0253(4) 0.3270(8) 0.069(3) Uani 1 1 d . . .
H8 H -0.0277 1.0258 0.2086 0.082 Uiso 1 1 calc R . .
C9 C 0.1970(3) 0.8917(3) 0.1934(7) 0.0451(15) Uani 1 1 d . . .
H9 H 0.1611 0.9137 0.1066 0.054 Uiso 1 1 calc R . .
C10 C 0.2630(3) 0.8153(3) 0.3369(8) 0.0582(18) Uani 1 1 d . . .
H10 H 0.2824 0.7756 0.3718 0.070 Uiso 1 1 calc R . .
C11 C 0.2860(4) 0.8688(3) 0.4175(8) 0.0578(18) Uani 1 1 d . . .
H11 H 0.3254 0.8730 0.5219 0.069 Uiso 1 1 calc R . .
C12 C 0.1612(3) 0.7869(3) 0.0617(7) 0.0409(15) Uani 1 1 d . . .
C13 C 0.0935(4) 0.8042(3) -0.0469(8) 0.0535(17) Uani 1 1 d . . .
H13 H 0.0742 0.8429 -0.0361 0.064 Uiso 1 1 calc R . .
C14 C 0.0525(3) 0.7610(3) -0.1791(7) 0.0486(16) Uani 1 1 d . . .
C15 C -0.0398(4) 0.8394(4) -0.3523(9) 0.071(2) Uani 1 1 d . . .
H15 H -0.0123 0.8755 -0.3142 0.085 Uiso 1 1 calc R . .
C16 C -0.1068(5) 0.8365(4) -0.4677(9) 0.074(2) Uani 1 1 d . . .
H16 H -0.1339 0.8707 -0.5264 0.089 Uiso 1 1 calc R . .
C17 C -0.0731(4) 0.7423(4) -0.3826(8) 0.064(2) Uani 1 1 d . . .
H17 H -0.0715 0.6991 -0.3696 0.077 Uiso 1 1 calc R . .
C18 C 0.0829(3) 0.7065(3) -0.2032(6) 0.0396(14) Uani 1 1 d . . .
H18 H 0.0583 0.6805 -0.2960 0.048 Uiso 1 1 calc R . .
C19 C 0.1520(3) 0.6909(3) -0.0851(7) 0.0431(15) Uani 1 1 d . . .
C20 C 0.1864(3) 0.6123(3) -0.2593(7) 0.0441(15) Uani 1 1 d . . .
H20 H 0.1650 0.6320 -0.3656 0.053 Uiso 1 1 calc R . .
C21 C 0.2458(4) 0.5462(3) -0.0556(7) 0.071(2) Uani 1 1 d . . .
H21 H 0.2722 0.5113 0.0003 0.085 Uiso 1 1 calc R . .
C22 C 0.2229(4) 0.5932(3) 0.0215(8) 0.063(2) Uani 1 1 d . . .
H22 H 0.2316 0.5971 0.1383 0.075 Uiso 1 1 calc R . .
C23 C 0.1916(3) 0.7301(3) 0.0448(7) 0.0444(15) Uani 1 1 d . . .
H23 H 0.2381 0.7189 0.1207 0.053 Uiso 1 1 calc R . .
N1 N 0.2438(3) 0.9175(2) 0.3255(6) 0.0441(12) Uani 1 1 d . . .
N2 N 0.2047(3) 0.8305(2) 0.1916(6) 0.0447(13) Uani 1 1 d . . .
N3 N -0.1319(3) 0.7735(4) -0.4900(8) 0.087(2) Uani 1 1 d . . .
N4 N -0.0178(3) 0.7795(3) -0.2979(5) 0.0417(13) Uani 1 1 d . . .
N5 N 0.2239(3) 0.5583(2) -0.2277(5) 0.0463(13) Uani 1 1 d . . .
N6 N 0.1856(3) 0.6326(2) -0.1045(6) 0.0439(13) Uani 1 1 d . . .
O1 O 0.3445(2) 0.9941(2) 0.6203(5) 0.0572(15) Uani 1 1 d . . .
O2 O 0.3406(2) 1.0959(2) 0.6364(5) 0.0579(13) Uani 1 1 d . . .
O3 O 0.18144(19) 1.0289(2) 0.4882(5) 0.0597(14) Uani 1 1 d . . .
O4 O 0.10525(18) 1.0105(3) 0.2240(5) 0.0652(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.941(4) . ?
Zn1 O1 1.961(4) . ?
Zn1 N5 1.992(5) 4 ?
Zn1 N1 2.023(5) . ?
C1 O2 1.229(7) . ?
C1 O1 1.246(8) . ?
C1 C2 1.509(7) . ?
C2 C4 1.370(8) . ?
C2 C3 1.391(8) . ?
C3 C3 1.356(10) 2_657 ?
C4 C4 1.362(10) 2_657 ?
C5 O4 1.250(6) . ?
C5 O3 1.268(6) . ?
C5 C6 1.452(8) . ?
C6 C7 1.353(7) . ?
C6 C8 1.418(7) . ?
C7 C8 1.354(8) 2_556 ?
C8 C7 1.354(8) 2_556 ?
C9 N1 1.269(7) . ?
C9 N2 1.317(7) . ?
C10 C11 1.319(8) . ?
C10 N2 1.362(7) . ?
C11 N1 1.374(7) . ?
C12 C13 1.353(8) . ?
C12 C23 1.387(8) . ?
C12 N2 1.443(7) . ?
C13 C14 1.434(8) . ?
C14 C18 1.360(8) . ?
C14 N4 1.426(7) . ?
C15 C16 1.312(10) . ?
C15 N4 1.372(8) . ?
C16 N3 1.423(10) . ?
C17 N4 1.321(8) . ?
C17 N3 1.347(8) . ?
C18 C19 1.390(7) . ?
C19 C23 1.362(8) . ?
C19 N6 1.449(7) . ?
C20 N5 1.342(7) . ?
C20 N6 1.373(6) . ?
C21 C22 1.360(8) . ?
C21 N5 1.364(7) . ?
C22 N6 1.334(7) . ?
N5 Zn1 1.992(5) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 104.10(17) . . ?
O3 Zn1 N5 121.0(2) . 4 ?
O1 Zn1 N5 115.26(19) . 4 ?
O3 Zn1 N1 108.15(19) . . ?
O1 Zn1 N1 97.9(2) . . ?
N5 Zn1 N1 107.9(2) 4 . ?
O2 C1 O1 123.7(5) . . ?
O2 C1 C2 117.9(6) . . ?
O1 C1 C2 118.4(6) . . ?
C4 C2 C3 119.0(5) . . ?
C4 C2 C1 120.3(6) . . ?
C3 C2 C1 120.7(6) . . ?
C3 C3 C2 120.3(3) 2_657 . ?
C4 C4 C2 120.7(3) 2_657 . ?
O4 C5 O3 120.9(5) . . ?
O4 C5 C6 121.8(5) . . ?
O3 C5 C6 117.3(5) . . ?
C7 C6 C8 116.9(5) . . ?
C7 C6 C5 121.5(5) . . ?
C8 C6 C5 121.5(5) . . ?
C6 C7 C8 122.2(6) . 2_556 ?
C7 C8 C6 120.9(5) 2_556 . ?
N1 C9 N2 113.2(5) . . ?
C11 C10 N2 105.1(6) . . ?
C10 C11 N1 110.6(6) . . ?
C13 C12 C23 121.7(5) . . ?
C13 C12 N2 119.1(6) . . ?
C23 C12 N2 119.0(5) . . ?
C12 C13 C14 118.1(6) . . ?
C18 C14 N4 120.3(5) . . ?
C18 C14 C13 120.8(6) . . ?
N4 C14 C13 118.5(6) . . ?
C16 C15 N4 107.8(7) . . ?
C15 C16 N3 110.3(7) . . ?
N4 C17 N3 113.1(7) . . ?
C14 C18 C19 118.1(5) . . ?
C23 C19 C18 122.3(6) . . ?
C23 C19 N6 117.9(5) . . ?
C18 C19 N6 119.7(5) . . ?
N5 C20 N6 106.8(5) . . ?
C22 C21 N5 109.3(6) . . ?
N6 C22 C21 106.0(5) . . ?
C19 C23 C12 118.7(5) . . ?
C9 N1 C11 104.3(5) . . ?
C9 N1 Zn1 132.4(4) . . ?
C11 N1 Zn1 123.3(4) . . ?
C9 N2 C10 106.8(5) . . ?
C9 N2 C12 127.7(5) . . ?
C10 N2 C12 125.5(5) . . ?
C17 N3 C16 102.1(6) . . ?
C17 N4 C15 106.8(5) . . ?
C17 N4 C14 126.7(6) . . ?
C15 N4 C14 126.4(6) . . ?
C20 N5 C21 107.6(5) . . ?
C20 N5 Zn1 124.2(4) . 4_545 ?
C21 N5 Zn1 128.2(4) . 4_545 ?
C22 N6 C20 110.2(5) . . ?
C22 N6 C19 126.5(5) . . ?
C20 N6 C19 123.1(5) . . ?
C1 O1 Zn1 110.6(4) . . ?
C5 O3 Zn1 115.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.501
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1057008'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N4 O4 Zn'
_chemical_formula_weight         489.78

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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   P-3

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

_cell_length_a                   19.499(3)
_cell_length_b                   19.499(3)
_cell_length_c                   10.738(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     3535.7(10)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4175
_cell_measurement_theta_min      1.21
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1500
_exptl_absorpt_coefficient_mu    1.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_T_max  0.8815
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22195
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4175
_reflns_number_gt                2496
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4175
_refine_ls_number_parameters     408
_refine_ls_number_restraints     1509
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.1078
_refine_ls_wR_factor_ref         0.3403
_refine_ls_wR_factor_gt          0.3050
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.333 0.667 0.209 17 1 ' '
2 0.667 0.333 0.323 7 1 ' '
3 0.000 0.000 0.500 207 64 ' '
4 0.333 0.667 0.438 7 0 ' '
5 0.667 0.333 0.583 8 0 ' '
6 0.333 0.667 0.677 7 1 ' '
7 0.667 0.333 0.805 16 1 ' '
_platon_squeeze_details          
;
;

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 0.35292(6) 0.33868(5) 0.05408(10) 0.0677(4) Uani 1 1 d U F .
N1 N 0.3143(4) 0.4080(4) -0.0187(7) 0.0672(15) Uani 1 1 d U . .
N2 N 0.3033(4) 0.5108(4) -0.0669(6) 0.0629(15) Uani 1 1 d U . .
N3 N 0.2583(4) 0.2452(4) 0.1416(7) 0.0818(19) Uani 1 1 d DU . .
O1 O 0.4615(7) 0.4698(8) 0.1472(12) 0.184(5) Uani 1 1 d U . .
O2 O 0.4267(5) 0.3588(5) 0.1991(8) 0.112(2) Uani 1 1 d U . .
C1 C 0.4672(7) 0.4244(7) 0.2198(11) 0.095(2) Uani 1 1 d U D .
C2 C 0.5310(5) 0.4565(5) 0.3091(9) 0.085(2) Uani 1 1 d DU . .
C3 C 0.5859(6) 0.5368(5) 0.3159(9) 0.100(2) Uani 1 1 d DU D .
H3 H 0.5821 0.5723 0.2625 0.120 Uiso 1 1 calc R . .
C4 C 0.6467(6) 0.5639(5) 0.4032(9) 0.097(2) Uani 1 1 d DU . .
H4 H 0.6922 0.6128 0.3922 0.117 Uiso 1 1 calc R A 1
C12 C 0.7851(6) 0.5349(6) 0.7546(9) 0.088(2) Uani 1 1 d U . .
H12 H 0.7950 0.5031 0.8078 0.106 Uiso 1 1 calc R B 1
C13 C 0.7221(6) 0.5006(7) 0.6661(9) 0.087(2) Uani 1 1 d U D .
H13 H 0.6919 0.4460 0.6559 0.104 Uiso 1 1 calc R C 1
C5 C 0.6397(10) 0.5185(9) 0.5055(14) 0.078(3) Uani 0.493(8) 1 d PDU D 1
C6 C 0.5734(11) 0.4425(9) 0.5142(14) 0.098(4) Uani 0.493(8) 1 d PDU D 1
H6 H 0.5608 0.4144 0.5887 0.118 Uiso 0.493(8) 1 calc PR D 1
C7 C 0.5268(12) 0.4100(9) 0.4084(17) 0.101(4) Uani 0.493(8) 1 d PDU D 1
H7 H 0.4920 0.3557 0.4050 0.121 Uiso 0.493(8) 1 calc PR D 1
C8 C 0.7065(12) 0.5557(13) 0.590(2) 0.080(3) Uani 0.493(8) 1 d PU D 1
C9 C 0.7475(11) 0.6351(11) 0.6140(18) 0.078(3) Uani 0.493(8) 1 d PU D 1
H9 H 0.7306 0.6672 0.5769 0.093 Uiso 0.493(8) 1 calc PR D 1
C10 C 0.8127(10) 0.6694(12) 0.6905(16) 0.072(3) Uani 0.493(8) 1 d PU D 1
H10 H 0.8426 0.7243 0.6963 0.087 Uiso 0.493(8) 1 calc PR D 1
C11 C 0.8344(11) 0.6225(12) 0.7596(17) 0.069(3) Uani 0.493(8) 1 d PU D 1
C14 C 0.9047(11) 0.6605(13) 0.8452(16) 0.061(3) Uani 0.493(8) 1 d PU D 1
O3 O 0.9552(8) 0.7337(8) 0.8379(14) 0.070(3) Uani 0.493(8) 1 d PU D 1
C5' C 0.6615(11) 0.5113(8) 0.4684(18) 0.084(3) Uani 0.507(8) 1 d PDU D 2
C6' C 0.6112(9) 0.4320(8) 0.4500(16) 0.076(3) Uani 0.507(8) 1 d PDU D 2
H6' H 0.6145 0.3951 0.5007 0.091 Uiso 0.507(8) 1 calc PR D 2
C7' C 0.5551(10) 0.4069(8) 0.3550(16) 0.078(3) Uani 0.507(8) 1 d PDU D 2
H7' H 0.5340 0.3560 0.3228 0.093 Uiso 0.507(8) 1 calc PR D 2
C8' C 0.7306(12) 0.5349(13) 0.5580(19) 0.080(3) Uani 0.507(8) 1 d PU D 2
C9' C 0.8027(11) 0.6041(12) 0.5334(18) 0.080(3) Uani 0.507(8) 1 d PU D 2
H9' H 0.8102 0.6294 0.4571 0.096 Uiso 0.507(8) 1 calc PR D 2
C10' C 0.8631(11) 0.6355(13) 0.6212(17) 0.085(3) Uani 0.507(8) 1 d PU D 2
H10' H 0.9104 0.6819 0.6050 0.102 Uiso 0.507(8) 1 calc PR D 2
C11' C 0.8498(12) 0.5922(13) 0.7439(19) 0.083(3) Uani 0.507(8) 1 d PU D 2
C14' C 0.9101(11) 0.6259(13) 0.847(2) 0.069(3) Uani 0.507(8) 1 d PU . 2
O3' O 0.9659(11) 0.6978(12) 0.8321(15) 0.099(5) Uani 0.507(8) 1 d PU D 2
C15 C 0.3463(5) 0.4849(4) -0.0065(8) 0.0638(17) Uani 1 1 d U . .
H15 H 0.3924 0.5170 0.0379 0.077 Uiso 1 1 calc R . .
C16 C 0.2387(5) 0.4440(5) -0.1209(9) 0.073(2) Uani 1 1 d U . .
H16 H 0.1978 0.4426 -0.1671 0.088 Uiso 1 1 calc R . .
C17 C 0.2486(5) 0.3832(5) -0.0919(9) 0.0703(19) Uani 1 1 d U . .
H17 H 0.2156 0.3313 -0.1176 0.084 Uiso 1 1 calc R . .
C18 C 0.3198(4) 0.5908(5) -0.0689(8) 0.0620(17) Uani 1 1 d U . .
C19 C 0.2555(4) 0.6036(4) -0.0723(7) 0.0602(17) Uani 1 1 d U . .
H19 H 0.2038 0.5615 -0.0769 0.072 Uiso 1 1 calc R . .
C22 C 0.1940(4) 0.1858(4) 0.0993(7) 0.0681(18) Uani 1 1 d DU F .
H22 H 0.1760 0.1817 0.0179 0.082 Uiso 1 1 calc R E 1
C23 C 0.0722(5) 0.0649(5) 0.1764(8) 0.074(2) Uani 1 1 d U . .
C24 C 0.0672(5) -0.0045(6) 0.1766(8) 0.076(2) Uani 1 1 d U . .
H24 H 0.1127 -0.0086 0.1768 0.091 Uiso 1 1 calc R . .
O4 O 0.9050(4) 0.5999(5) 0.9278(7) 0.0895(18) Uani 1 1 d U . .
C21 C 0.2108(7) 0.1442(7) 0.2792(11) 0.075(3) Uani 0.608(11) 1 d PDU F 1
H21 H 0.2045 0.1123 0.3475 0.090 Uiso 0.608(11) 1 calc PR F 1
C20 C 0.2767(6) 0.2142(7) 0.2503(11) 0.072(3) Uani 0.608(11) 1 d PDU F 1
H20 H 0.3247 0.2376 0.2928 0.086 Uiso 0.608(11) 1 calc PR F 1
N4 N 0.1558(6) 0.1297(6) 0.1893(10) 0.065(3) Uani 0.608(11) 1 d PDU F 1
C20' C 0.2256(10) 0.2729(9) 0.2353(17) 0.075(3) Uani 0.392(11) 1 d PDU F 2
H20' H 0.2497 0.3235 0.2692 0.090 Uiso 0.392(11) 1 calc PR F 2
C21' C 0.1538(10) 0.2124(11) 0.2654(16) 0.080(4) Uani 0.392(11) 1 d PDU F 2
H21' H 0.1230 0.2114 0.3323 0.095 Uiso 0.392(11) 1 calc PR F 2
N4' N 0.1337(11) 0.1534(10) 0.1824(18) 0.072(4) Uani 0.392(11) 1 d PDU F 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 O4 1.927(6) 2_654 ?
Zn1 N1 2.006(6) . ?
Zn1 O2 2.022(8) . ?
Zn1 N3 2.061(6) . ?
Zn1 C14' 2.58(2) 2_654 ?
N1 C15 1.310(10) . ?
N1 C17 1.368(10) . ?
N2 C15 1.343(10) . ?
N2 C16 1.406(10) . ?
N2 C18 1.427(10) . ?
N3 C22 1.290(9) . ?
N3 C20' 1.434(13) . ?
N3 C20 1.440(11) . ?
O1 C1 1.225(16) . ?
O2 C1 1.140(12) . ?
C1 C2 1.444(13) . ?
C2 C7' 1.361(12) . ?
C2 C7 1.375(13) . ?
C2 C3 1.388(10) . ?
C3 C4 1.392(10) . ?
C4 C5 1.373(13) . ?
C4 C5' 1.385(13) . ?
C12 C11' 1.20(2) . ?
C12 C13 1.428(13) . ?
C12 C11 1.49(2) . ?
C13 C8' 1.31(2) . ?
C13 C8 1.50(2) . ?
C5 C6 1.400(14) . ?
C5 C8 1.45(2) . ?
C6 C7 1.394(14) . ?
C8 C9 1.36(3) . ?
C9 C10 1.37(2) . ?
C10 C11 1.40(3) . ?
C11 C14 1.50(2) . ?
C14 O3 1.27(3) . ?
C14 O4 1.48(2) . ?
C5' C6' 1.369(14) . ?
C5' C8' 1.53(2) . ?
C6' C7' 1.394(13) . ?
C8' C9' 1.40(3) . ?
C9' C10' 1.39(2) . ?
C10' C11' 1.52(3) . ?
C11' C14' 1.51(3) . ?
C14' O4 0.98(2) . ?
C14' O3' 1.28(3) . ?
C14' Zn1 2.58(2) 3_666 ?
C16 C17 1.329(11) . ?
C18 C19 1.367(10) 2_665 ?
C18 C19 1.397(10) . ?
C19 C18 1.367(10) 3_565 ?
C22 N4' 1.36(2) . ?
C22 N4 1.368(11) . ?
C23 C24 1.308(12) . ?
C23 C24 1.391(12) 2 ?
C23 N4 1.488(12) . ?
C23 N4' 1.534(17) . ?
C24 C23 1.391(12) 3 ?
O4 Zn1 1.927(6) 3_666 ?
C21 C20 1.362(13) . ?
C21 N4 1.363(12) . ?
C20' C21' 1.343(15) . ?
C21' N4' 1.348(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 N1 111.0(3) 2_654 . ?
O4 Zn1 O2 101.2(4) 2_654 . ?
N1 Zn1 O2 129.8(3) . . ?
O4 Zn1 N3 112.8(3) 2_654 . ?
N1 Zn1 N3 107.6(3) . . ?
O2 Zn1 N3 93.2(3) . . ?
O4 Zn1 C14' 18.9(5) 2_654 2_654 ?
N1 Zn1 C14' 97.7(5) . 2_654 ?
O2 Zn1 C14' 119.9(6) . 2_654 ?
N3 Zn1 C14' 106.6(5) . 2_654 ?
C15 N1 C17 106.8(7) . . ?
C15 N1 Zn1 127.4(6) . . ?
C17 N1 Zn1 125.9(5) . . ?
C15 N2 C16 106.7(7) . . ?
C15 N2 C18 125.2(7) . . ?
C16 N2 C18 128.0(7) . . ?
C22 N3 C20' 99.8(8) . . ?
C22 N3 C20 104.1(7) . . ?
C20' N3 C20 80.8(11) . . ?
C22 N3 Zn1 132.2(6) . . ?
C20' N3 Zn1 110.9(8) . . ?
C20 N3 Zn1 116.1(6) . . ?
C1 O2 Zn1 113.2(9) . . ?
O2 C1 O1 115.2(12) . . ?
O2 C1 C2 125.4(12) . . ?
O1 C1 C2 118.7(11) . . ?
C7' C2 C7 34.9(12) . . ?
C7' C2 C3 116.0(9) . . ?
C7 C2 C3 117.5(8) . . ?
C7' C2 C1 117.5(9) . . ?
C7 C2 C1 118.4(11) . . ?
C3 C2 C1 122.4(9) . . ?
C2 C3 C4 119.6(7) . . ?
C5 C4 C5' 27.1(11) . . ?
C5 C4 C3 120.2(9) . . ?
C5' C4 C3 120.9(9) . . ?
C11' C12 C13 129.0(14) . . ?
C11' C12 C11 32.8(11) . . ?
C13 C12 C11 118.3(11) . . ?
C8' C13 C12 119.4(13) . . ?
C8' C13 C8 33.8(10) . . ?
C12 C13 C8 117.5(11) . . ?
C4 C5 C6 118.5(10) . . ?
C4 C5 C8 113.9(14) . . ?
C6 C5 C8 127.5(14) . . ?
C7 C6 C5 118.3(11) . . ?
C2 C7 C6 121.5(11) . . ?
C9 C8 C5 123.6(19) . . ?
C9 C8 C13 120.0(16) . . ?
C5 C8 C13 115.9(16) . . ?
C8 C9 C10 122.6(18) . . ?
C9 C10 C11 120.5(18) . . ?
C10 C11 C12 120.0(15) . . ?
C10 C11 C14 120.2(17) . . ?
C12 C11 C14 119.7(15) . . ?
O3 C14 O4 128.6(13) . . ?
O3 C14 C11 121.4(16) . . ?
O4 C14 C11 109.9(15) . . ?
C6' C5' C4 117.8(10) . . ?
C6' C5' C8' 117.2(13) . . ?
C4 C5' C8' 125.1(13) . . ?
C5' C6' C7' 119.8(11) . . ?
C2 C7' C6' 120.2(10) . . ?
C13 C8' C9' 117.9(16) . . ?
C13 C8' C5' 122.5(17) . . ?
C9' C8' C5' 118.7(17) . . ?
C10' C9' C8' 121.2(19) . . ?
C9' C10' C11' 118.3(18) . . ?
C12 C11' C14' 124.2(19) . . ?
C12 C11' C10' 114.1(16) . . ?
C14' C11' C10' 121.2(18) . . ?
O4 C14' O3' 119(2) . . ?
O4 C14' C11' 125(2) . . ?
O3' C14' C11' 116(2) . . ?
O4 C14' Zn1 39.3(10) . 3_666 ?
O3' C14' Zn1 80.1(11) . 3_666 ?
C11' C14' Zn1 164.0(16) . 3_666 ?
N1 C15 N2 110.6(7) . . ?
C17 C16 N2 105.6(7) . . ?
C16 C17 N1 110.3(7) . . ?
C19 C18 C19 122.1(8) 2_665 . ?
C19 C18 N2 120.2(7) 2_665 . ?
C19 C18 N2 117.6(7) . . ?
C18 C19 C18 117.7(8) 3_565 . ?
N3 C22 N4' 114.4(8) . . ?
N3 C22 N4 111.4(7) . . ?
N4' C22 N4 33.1(8) . . ?
C24 C23 C24 121.0(10) . 2 ?
C24 C23 N4 111.3(9) . . ?
C24 C23 N4 127.4(10) 2 . ?
C24 C23 N4' 141.0(12) . . ?
C24 C23 N4' 97.9(11) 2 . ?
N4 C23 N4' 29.7(7) . . ?
C23 C24 C23 119.0(10) . 3 ?
C14' O4 C14 25.9(13) . . ?
C14' O4 Zn1 121.8(13) . 3_666 ?
C14 O4 Zn1 111.7(8) . 3_666 ?
C20 C21 N4 107.3(8) . . ?
C21 C20 N3 107.2(8) . . ?
C21 N4 C22 106.1(8) . . ?
C21 N4 C23 131.0(9) . . ?
C22 N4 C23 122.8(9) . . ?
C21' C20' N3 107.6(10) . . ?
C20' C21' N4' 108.7(11) . . ?
C21' N4' C22 102.9(11) . . ?
C21' N4' C23 135.9(16) . . ?
C22 N4' C23 120.3(13) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.886
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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_exp_3547
_database_code_depnum_ccdc_archive 'CCDC 1057009'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-06-30 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 H40 N12 O12 Zn3'
_chemical_formula_weight         1320.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pcc2

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

_cell_length_a                   13.9914(2)
_cell_length_b                   20.2561(4)
_cell_length_c                   23.3703(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6623.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2984
_cell_measurement_theta_min      7.6810
_cell_measurement_theta_max      66.9590

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2692
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_T_max  0.8255
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23257
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.1323
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.16
_diffrn_reflns_theta_max         67.24
_reflns_number_total             11073
_reflns_number_gt                5625
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00050(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(5)
_refine_ls_number_reflns         11073
_refine_ls_number_parameters     786
_refine_ls_number_restraints     2149
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0895
_refine_ls_wR_factor_ref         0.2794
_refine_ls_wR_factor_gt          0.2142
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_restrained_S_all      0.893
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.007 -0.007 0.039 719 238 ' '
2 -0.005 0.005 0.539 719 238 ' '
3 0.000 0.500 0.288 39 16 ' '
4 0.000 0.500 0.788 39 16 ' '
5 0.500 0.000 0.067 14 7 ' '
6 0.500 0.000 0.567 14 7 ' '
_platon_squeeze_details          
;
;


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 -0.17753(9) 0.19515(7) 1.24702(6) 0.0531(4) Uani 1 1 d U . .
Zn2 Zn 0.63304(9) 0.22659(8) 0.99610(7) 0.0525(4) Uani 1 1 d U . .
Zn3 Zn -0.20712(10) 0.31495(8) 0.77921(7) 0.0621(4) Uani 1 1 d U . .
N1 N -0.0497(6) 0.2053(5) 1.2115(4) 0.0536(19) Uani 1 1 d U . .
N2 N 0.0922(6) 0.1820(5) 1.1762(4) 0.057(2) Uani 1 1 d U . .
N3 N 0.2659(6) -0.0242(5) 1.1626(4) 0.061(2) Uani 1 1 d U . .
N4 N 0.2325(6) -0.1222(4) 1.1989(4) 0.049(2) Uani 1 1 d U . .
N5 N 0.4218(6) 0.1850(4) 1.1145(4) 0.0487(18) Uani 1 1 d U . .
N6 N 0.5485(6) 0.2162(5) 1.0645(4) 0.0553(19) Uani 1 1 d U . .
N7 N 0.5279(6) 0.2444(5) 0.9378(4) 0.0580(19) Uani 1 1 d U . .
N8 N 0.3989(6) 0.2874(5) 0.8982(4) 0.0534(19) Uani 1 1 d U . .
N9 N 0.0636(6) 0.3206(5) 0.8547(5) 0.061(2) Uani 1 1 d U . .
N10 N -0.0788(7) 0.3031(6) 0.8184(5) 0.073(2) Uani 1 1 d U . .
N11 N 0.2774(7) 0.5102(5) 0.8601(5) 0.065(2) Uani 1 1 d U . .
N12 N 0.2614(7) 0.6093(5) 0.8245(5) 0.062(2) Uani 1 1 d U . .
O1 O -0.1674(7) 0.3312(4) 1.2312(4) 0.076(2) Uani 1 1 d U . .
O2 O -0.2806(6) 0.2584(6) 1.2427(5) 0.085(2) Uani 1 1 d U . .
O3 O 0.5959(7) 0.0904(4) 0.9870(4) 0.077(2) Uani 1 1 d U . .
O4 O 0.7128(6) 0.1566(5) 0.9664(4) 0.073(2) Uani 1 1 d U . .
O5 O 0.8051(6) -0.1598(5) 0.8241(4) 0.066(2) Uani 1 1 d U . .
O6 O 0.9327(6) -0.0934(5) 0.8091(4) 0.080(3) Uani 1 1 d U . .
O7 O 0.7540(9) 0.2782(7) 1.0767(7) 0.130(4) Uani 1 1 d U . .
O8 O 0.7045(7) 0.3054(5) 0.9929(5) 0.091(2) Uani 1 1 d U . .
O9 O -0.2108(7) 0.3349(5) 0.6971(5) 0.092(3) Uani 1 1 d U . .
O10 O -0.1124(8) 0.4141(6) 0.7127(5) 0.110(3) Uani 1 1 d U . .
O11 O -0.2474(6) 0.2280(4) 0.7897(4) 0.0681(19) Uani 1 1 d U . .
O12 O -0.3868(6) 0.2715(5) 0.7702(5) 0.087(3) Uani 1 1 d U . .
H12 H -0.3530 0.3034 0.7628 0.131 Uiso 1 1 calc R . .
C1 C -0.2544(8) 0.3139(7) 1.2345(6) 0.067(3) Uani 1 1 d U . .
C2 C -0.3255(9) 0.3682(7) 1.2313(6) 0.075(3) Uani 1 1 d U . .
C3 C -0.4233(8) 0.3567(7) 1.2396(6) 0.073(3) Uani 1 1 d U . .
H3 H -0.4442 0.3134 1.2440 0.088 Uiso 1 1 calc R . .
C4 C -0.4896(8) 0.4067(6) 1.2415(6) 0.068(3) Uani 1 1 d U . .
H4 H -0.5521 0.3965 1.2518 0.081 Uiso 1 1 calc R . .
C5 C -0.4663(8) 0.4744(7) 1.2283(6) 0.074(3) Uani 1 1 d U . .
C6 C -0.3667(9) 0.4855(8) 1.2167(7) 0.086(3) Uani 1 1 d U . .
H6 H -0.3463 0.5278 1.2072 0.103 Uiso 1 1 calc R . .
C7 C -0.3002(9) 0.4349(7) 1.2192(6) 0.079(3) Uani 1 1 d U . .
H7 H -0.2363 0.4449 1.2126 0.095 Uiso 1 1 calc R . .
C8 C 0.0259(7) 0.1692(6) 1.2147(5) 0.058(2) Uani 1 1 d U . .
H8 H 0.0332 0.1365 1.2423 0.070 Uiso 1 1 calc R . .
C9 C -0.0342(8) 0.2456(7) 1.1664(6) 0.073(3) Uani 1 1 d U . .
H9 H -0.0780 0.2758 1.1517 0.088 Uiso 1 1 calc R . .
C10 C 0.0560(9) 0.2350(7) 1.1455(6) 0.071(3) Uani 1 1 d U . .
H10 H 0.0867 0.2585 1.1166 0.086 Uiso 1 1 calc R . .
C11 C 0.1787(7) 0.1516(6) 1.1648(5) 0.055(2) Uani 1 1 d U . .
C12 C 0.1806(8) 0.0811(7) 1.1690(5) 0.061(2) Uani 1 1 d U . .
H12A H 0.1264 0.0576 1.1799 0.073 Uiso 1 1 calc R . .
C13 C 0.2659(7) 0.0488(6) 1.1564(5) 0.056(2) Uani 1 1 d U . .
C14 C 0.3463(7) 0.0786(6) 1.1383(5) 0.054(2) Uani 1 1 d U . .
H14 H 0.4014 0.0552 1.1292 0.065 Uiso 1 1 calc R . .
C15 C 0.3407(7) 0.1511(6) 1.1340(5) 0.053(2) Uani 1 1 d U . .
C16 C 0.2584(7) 0.1853(6) 1.1471(5) 0.056(2) Uani 1 1 d U . .
H16 H 0.2569 0.2310 1.1440 0.067 Uiso 1 1 calc R . .
C17 C 0.2170(8) -0.0562(6) 1.2041(5) 0.061(2) Uani 1 1 d U . .
H17 H 0.1789 -0.0363 1.2317 0.074 Uiso 1 1 calc R . .
C18 C 0.2917(8) -0.1268(7) 1.1527(5) 0.067(3) Uani 1 1 d U . .
H18 H 0.3133 -0.1670 1.1385 0.080 Uiso 1 1 calc R . .
C19 C 0.3171(9) -0.0667(6) 1.1286(6) 0.067(3) Uani 1 1 d U . .
H19 H 0.3574 -0.0577 1.0980 0.080 Uiso 1 1 calc R . .
C20 C 0.4571(8) 0.2433(6) 1.1387(5) 0.064(3) Uani 1 1 d U . .
H20 H 0.4308 0.2655 1.1698 0.076 Uiso 1 1 calc R . .
C21 C 0.5366(8) 0.2622(7) 1.1091(5) 0.064(2) Uani 1 1 d U . .
H21 H 0.5754 0.2984 1.1169 0.077 Uiso 1 1 calc R . .
C22 C 0.4782(7) 0.1692(6) 1.0709(5) 0.052(2) Uani 1 1 d U . .
H22 H 0.4712 0.1320 1.0481 0.063 Uiso 1 1 calc R . .
C23 C 0.6714(9) 0.0966(7) 0.9678(5) 0.064(2) Uani 1 1 d U . .
C24 C 0.7279(8) 0.0448(6) 0.9378(5) 0.063(3) Uani 1 1 d U . .
C25 C 0.6867(9) -0.0196(7) 0.9379(6) 0.072(3) Uani 1 1 d U . .
H25 H 0.6316 -0.0285 0.9588 0.086 Uiso 1 1 calc R . .
C26 C 0.7326(9) -0.0701(7) 0.9050(6) 0.077(3) Uani 1 1 d U . .
H26 H 0.7051 -0.1118 0.9033 0.092 Uiso 1 1 calc R . .
C27 C 0.8175(9) -0.0582(7) 0.8754(6) 0.067(3) Uani 1 1 d U . .
C28 C 0.8612(8) 0.0066(7) 0.8800(6) 0.067(3) Uani 1 1 d U . .
H28 H 0.9197 0.0154 0.8627 0.081 Uiso 1 1 calc R . .
C29 C 0.8141(9) 0.0551(7) 0.9108(6) 0.074(3) Uani 1 1 d U . .
H29 H 0.8419 0.0967 0.9133 0.089 Uiso 1 1 calc R . .
C30 C 0.8561(9) -0.1084(7) 0.8347(6) 0.070(3) Uani 1 1 d U . .
C31 C 0.7547(10) 0.3156(8) 1.0325(8) 0.088(3) Uani 1 1 d U . .
C32 C 0.8265(12) 0.3716(9) 1.0317(8) 0.107(3) Uani 1 1 d U . .
H32 H 0.7771 0.4059 1.0325 0.128 Uiso 1 1 calc R . .
C33 C 0.8690(11) 0.3929(8) 1.0861(8) 0.104(3) Uani 1 1 d U . .
H33 H 0.8537 0.3735 1.1210 0.124 Uiso 1 1 calc R . .
C34 C 0.9360(13) 0.4458(9) 1.0808(8) 0.114(4) Uani 1 1 d U . .
H34 H 0.9640 0.4617 1.1142 0.137 Uiso 1 1 calc R . .
C35 C 0.9621(12) 0.4749(9) 1.0304(8) 0.112(4) Uani 1 1 d U . .
C36 C 0.9337(12) 0.4431(9) 0.9782(7) 0.115(4) Uani 1 1 d U . .
H36 H 0.9608 0.4554 0.9434 0.138 Uiso 1 1 calc R . .
C37 C 0.8593(11) 0.3898(8) 0.9807(7) 0.101(3) Uani 1 1 d U . .
H37 H 0.8367 0.3699 0.9475 0.121 Uiso 1 1 calc R . .
C38 C 0.4892(9) 0.1997(7) 0.9009(5) 0.065(2) Uani 1 1 d U . .
H38 H 0.5143 0.1580 0.8936 0.078 Uiso 1 1 calc R . .
C39 C 0.4078(9) 0.2248(6) 0.8758(6) 0.064(3) Uani 1 1 d U . .
H39 H 0.3677 0.2040 0.8497 0.076 Uiso 1 1 calc R . .
C40 C 0.4718(8) 0.2959(6) 0.9362(6) 0.061(2) Uani 1 1 d U . .
H40 H 0.4805 0.3336 0.9583 0.073 Uiso 1 1 calc R . .
C41 C 0.3206(7) 0.3317(6) 0.8869(5) 0.055(2) Uani 1 1 d U . .
C42 C 0.2329(8) 0.3041(6) 0.8794(5) 0.060(2) Uani 1 1 d U . .
H42 H 0.2241 0.2588 0.8833 0.072 Uiso 1 1 calc R . .
C43 C 0.1566(8) 0.3455(6) 0.8657(5) 0.060(2) Uani 1 1 d U . .
C44 C 0.1701(8) 0.4152(6) 0.8620(5) 0.061(2) Uani 1 1 d U . .
H44 H 0.1191 0.4439 0.8561 0.074 Uiso 1 1 calc R . .
C45 C 0.2607(8) 0.4375(6) 0.8676(5) 0.057(2) Uani 1 1 d U . .
C46 C 0.3415(8) 0.4004(6) 0.8815(5) 0.058(2) Uani 1 1 d U . .
H46 H 0.4020 0.4184 0.8867 0.069 Uiso 1 1 calc R . .
C47 C 0.0245(9) 0.2683(7) 0.8848(7) 0.081(3) Uani 1 1 d U . .
H47 H 0.0530 0.2449 0.9144 0.097 Uiso 1 1 calc R . .
C48 C -0.0636(9) 0.2581(8) 0.8623(7) 0.082(3) Uani 1 1 d U . .
H48 H -0.1069 0.2261 0.8744 0.099 Uiso 1 1 calc R . .
C49 C 0.0013(8) 0.3382(7) 0.8140(6) 0.064(2) Uani 1 1 d U . .
H49 H 0.0124 0.3704 0.7865 0.077 Uiso 1 1 calc R . .
C50 C 0.2240(8) 0.5452(6) 0.8241(6) 0.065(3) Uani 1 1 d U . .
H50 H 0.1722 0.5301 0.8029 0.078 Uiso 1 1 calc R . .
C51 C 0.3395(9) 0.6047(7) 0.8603(6) 0.073(3) Uani 1 1 d U . .
H51 H 0.3811 0.6397 0.8667 0.088 Uiso 1 1 calc R . .
C52 C 0.3494(8) 0.5500(7) 0.8834(6) 0.073(3) Uani 1 1 d U . .
H52 H 0.3950 0.5380 0.9105 0.088 Uiso 1 1 calc R . .
C53 C -0.1616(12) 0.3866(9) 0.6811(8) 0.104(4) Uani 1 1 d U . .
H53 H -0.1664 0.4015 0.6436 0.125 Uiso 1 1 calc R . .
C54 C -0.3345(8) 0.2220(8) 0.7811(6) 0.068(3) Uani 1 1 d U . .
C55 C -0.3863(8) 0.1565(7) 0.7805(5) 0.064(2) Uani 1 1 d U . .
C56 C -0.3337(9) 0.1009(7) 0.7948(6) 0.072(3) Uani 1 1 d U . .
H56 H -0.2698 0.1048 0.8055 0.087 Uiso 1 1 calc R . .
C57 C -0.3788(8) 0.0373(7) 0.7930(6) 0.071(3) Uani 1 1 d U . .
H57 H -0.3437 -0.0007 0.8005 0.085 Uiso 1 1 calc R . .
C58 C -0.4770(7) 0.0330(6) 0.7799(5) 0.059(3) Uani 1 1 d U . .
C59 C -0.5249(8) 0.0907(7) 0.7633(5) 0.071(3) Uani 1 1 d U . .
H59 H -0.5882 0.0874 0.7515 0.085 Uiso 1 1 calc R . .
C60 C -0.4823(8) 0.1522(7) 0.7637(5) 0.072(3) Uani 1 1 d U . .
H60 H -0.5163 0.1897 0.7531 0.086 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.932(10) . ?
Zn1 O5 1.954(9) 4_455 ?
Zn1 N1 1.983(8) . ?
Zn1 N4 2.009(9) 2 ?
Zn2 O8 1.885(9) . ?
Zn2 O4 1.933(9) . ?
Zn2 N6 1.999(9) . ?
Zn2 N7 2.038(9) . ?
Zn3 O11 1.865(9) . ?
Zn3 O9 1.961(11) . ?
Zn3 N12 2.012(10) 2_565 ?
Zn3 N10 2.030(10) . ?
N1 C8 1.287(13) . ?
N1 C9 1.352(16) . ?
N2 C8 1.317(13) . ?
N2 C11 1.385(14) . ?
N2 C10 1.387(16) . ?
N3 C17 1.352(15) . ?
N3 C19 1.372(15) . ?
N3 C13 1.486(15) . ?
N4 C17 1.359(14) . ?
N4 C18 1.365(15) . ?
N4 Zn1 2.009(9) 2 ?
N5 C22 1.328(13) . ?
N5 C20 1.400(14) . ?
N5 C15 1.403(13) . ?
N6 C22 1.376(13) . ?
N6 C21 1.409(15) . ?
N7 C40 1.306(14) . ?
N7 C38 1.362(15) . ?
N8 C40 1.364(14) . ?
N8 C39 1.377(14) . ?
N8 C41 1.442(14) . ?
N9 C49 1.339(15) . ?
N9 C47 1.383(17) . ?
N9 C43 1.420(13) . ?
N10 C49 1.331(15) . ?
N10 C48 1.389(17) . ?
N11 C50 1.330(15) . ?
N11 C52 1.402(16) . ?
N11 C45 1.501(15) . ?
N12 C51 1.380(16) . ?
N12 C50 1.400(14) . ?
N12 Zn3 2.012(10) 2_565 ?
O1 C1 1.269(15) . ?
O2 C1 1.197(16) . ?
O3 C23 1.155(14) . ?
O4 C23 1.346(15) . ?
O5 C30 1.287(15) . ?
O5 Zn1 1.954(9) 4_654 ?
O6 C30 1.264(15) . ?
O7 C31 1.28(2) . ?
O8 C31 1.181(18) . ?
O9 C53 1.308(18) . ?
O10 C53 1.152(18) . ?
O11 C54 1.240(13) . ?
O12 C54 1.268(16) . ?
C1 C2 1.485(16) . ?
C2 C3 1.402(17) . ?
C2 C7 1.425(19) . ?
C3 C4 1.375(15) . ?
C4 C5 1.442(17) . ?
C5 C5 1.40(2) 2_465 ?
C5 C6 1.438(17) . ?
C6 C7 1.385(18) . ?
C9 C10 1.371(16) . ?
C11 C16 1.370(15) . ?
C11 C12 1.431(17) . ?
C12 C13 1.393(15) . ?
C13 C14 1.346(15) . ?
C14 C15 1.475(15) . ?
C15 C16 1.377(15) . ?
C18 C19 1.388(17) . ?
C20 C21 1.364(15) . ?
C23 C24 1.490(16) . ?
C24 C29 1.377(17) . ?
C24 C25 1.426(17) . ?
C25 C26 1.432(17) . ?
C26 C27 1.395(17) . ?
C27 C28 1.453(18) . ?
C27 C30 1.494(17) . ?
C28 C29 1.384(17) . ?
C31 C32 1.517(17) . ?
C32 C37 1.33(2) . ?
C32 C33 1.47(2) . ?
C33 C34 1.430(19) . ?
C34 C35 1.37(2) . ?
C35 C36 1.44(2) . ?
C35 C35 1.47(3) 2_765 ?
C36 C37 1.502(19) . ?
C38 C39 1.378(16) . ?
C41 C42 1.359(15) . ?
C41 C46 1.427(16) . ?
C42 C43 1.395(16) . ?
C43 C44 1.427(17) . ?
C44 C45 1.351(15) . ?
C45 C46 1.396(15) . ?
C47 C48 1.356(18) . ?
C51 C52 1.241(18) . ?
C54 C55 1.512(17) . ?
C55 C56 1.386(18) . ?
C55 C60 1.402(15) . ?
C56 C57 1.436(18) . ?
C57 C58 1.410(15) . ?
C58 C59 1.403(16) . ?
C58 C58 1.48(2) 2_455 ?
C59 C60 1.380(17) . ?

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
O2 Zn1 O5 101.4(4) . 4_455 ?
O2 Zn1 N1 125.7(4) . . ?
O5 Zn1 N1 122.4(4) 4_455 . ?
O2 Zn1 N4 100.0(4) . 2 ?
O5 Zn1 N4 101.5(4) 4_455 2 ?
N1 Zn1 N4 100.8(4) . 2 ?
O8 Zn2 O4 107.5(4) . . ?
O8 Zn2 N6 115.8(5) . . ?
O4 Zn2 N6 123.4(4) . . ?
O8 Zn2 N7 101.9(4) . . ?
O4 Zn2 N7 107.8(4) . . ?
N6 Zn2 N7 97.2(4) . . ?
O11 Zn3 O9 108.4(4) . . ?
O11 Zn3 N12 122.5(4) . 2_565 ?
O9 Zn3 N12 110.3(5) . 2_565 ?
O11 Zn3 N10 95.5(4) . . ?
O9 Zn3 N10 119.2(4) . . ?
N12 Zn3 N10 100.8(5) 2_565 . ?
C8 N1 C9 104.9(9) . . ?
C8 N1 Zn1 131.2(8) . . ?
C9 N1 Zn1 122.2(8) . . ?
C8 N2 C11 131.3(10) . . ?
C8 N2 C10 104.4(10) . . ?
C11 N2 C10 124.2(10) . . ?
C17 N3 C19 112.3(10) . . ?
C17 N3 C13 123.1(10) . . ?
C19 N3 C13 124.6(10) . . ?
C17 N4 C18 103.5(10) . . ?
C17 N4 Zn1 127.8(8) . 2 ?
C18 N4 Zn1 128.7(8) . 2 ?
C22 N5 C20 107.6(9) . . ?
C22 N5 C15 127.8(9) . . ?
C20 N5 C15 124.6(9) . . ?
C22 N6 C21 106.9(9) . . ?
C22 N6 Zn2 125.7(8) . . ?
C21 N6 Zn2 126.3(8) . . ?
C40 N7 C38 106.0(10) . . ?
C40 N7 Zn2 126.4(8) . . ?
C38 N7 Zn2 126.4(8) . . ?
C40 N8 C39 107.3(10) . . ?
C40 N8 C41 127.5(10) . . ?
C39 N8 C41 124.9(10) . . ?
C49 N9 C47 107.9(10) . . ?
C49 N9 C43 129.1(11) . . ?
C47 N9 C43 122.8(10) . . ?
C49 N10 C48 106.2(10) . . ?
C49 N10 Zn3 130.3(9) . . ?
C48 N10 Zn3 123.1(8) . . ?
C50 N11 C52 110.1(11) . . ?
C50 N11 C45 120.6(10) . . ?
C52 N11 C45 129.2(10) . . ?
C51 N12 C50 103.7(11) . . ?
C51 N12 Zn3 132.0(9) . 2_565 ?
C50 N12 Zn3 124.3(8) . 2_565 ?
C1 O2 Zn1 113.7(8) . . ?
C23 O4 Zn2 113.9(7) . . ?
C30 O5 Zn1 113.8(8) . 4_654 ?
C31 O8 Zn2 115.6(11) . . ?
C53 O9 Zn3 115.5(11) . . ?
C54 O11 Zn3 111.6(9) . . ?
O2 C1 O1 124.2(11) . . ?
O2 C1 C2 119.9(12) . . ?
O1 C1 C2 115.7(13) . . ?
C3 C2 C7 115.3(12) . . ?
C3 C2 C1 121.6(13) . . ?
C7 C2 C1 123.1(12) . . ?
C4 C3 C2 122.7(13) . . ?
C3 C4 C5 122.7(11) . . ?
C5 C5 C6 122.4(16) 2_465 . ?
C5 C5 C4 123.5(14) 2_465 . ?
C6 C5 C4 114.1(11) . . ?
C7 C6 C5 121.8(15) . . ?
C6 C7 C2 122.9(12) . . ?
N1 C8 N2 115.3(11) . . ?
N1 C9 C10 109.3(12) . . ?
C9 C10 N2 105.8(12) . . ?
C16 C11 N2 123.2(11) . . ?
C16 C11 C12 120.2(10) . . ?
N2 C11 C12 116.5(10) . . ?
C13 C12 C11 118.0(11) . . ?
C14 C13 C12 125.0(12) . . ?
C14 C13 N3 118.4(10) . . ?
C12 C13 N3 116.6(10) . . ?
C13 C14 C15 115.0(10) . . ?
C16 C15 N5 120.2(10) . . ?
C16 C15 C14 122.0(10) . . ?
N5 C15 C14 117.8(9) . . ?
C11 C16 C15 119.8(11) . . ?
N3 C17 N4 109.1(10) . . ?
N4 C18 C19 114.6(12) . . ?
N3 C19 C18 100.5(11) . . ?
C21 C20 N5 108.6(10) . . ?
C20 C21 N6 106.6(11) . . ?
N5 C22 N6 110.1(10) . . ?
O3 C23 O4 120.1(12) . . ?
O3 C23 C24 126.2(13) . . ?
O4 C23 C24 113.4(10) . . ?
C29 C24 C25 119.6(12) . . ?
C29 C24 C23 125.0(13) . . ?
C25 C24 C23 115.4(11) . . ?
C24 C25 C26 118.1(11) . . ?
C27 C26 C25 121.7(13) . . ?
C26 C27 C28 118.5(11) . . ?
C26 C27 C30 120.4(12) . . ?
C28 C27 C30 120.7(11) . . ?
C29 C28 C27 118.6(11) . . ?
C24 C29 C28 123.2(13) . . ?
O6 C30 O5 125.1(12) . . ?
O6 C30 C27 116.4(12) . . ?
O5 C30 C27 118.2(11) . . ?
O8 C31 O7 121.7(13) . . ?
O8 C31 C32 121.0(15) . . ?
O7 C31 C32 117.2(15) . . ?
C37 C32 C33 123.8(14) . . ?
C37 C32 C31 116.5(14) . . ?
C33 C32 C31 118.5(15) . . ?
C34 C33 C32 114.2(15) . . ?
C35 C34 C33 125.0(17) . . ?
C34 C35 C36 117.8(14) . . ?
C34 C35 C35 119.4(10) . 2_765 ?
C36 C35 C35 120.6(9) . 2_765 ?
C35 C36 C37 118.7(14) . . ?
C32 C37 C36 118.2(14) . . ?
N7 C38 C39 110.7(11) . . ?
N8 C39 C38 104.6(11) . . ?
N7 C40 N8 111.4(11) . . ?
C42 C41 C46 125.1(11) . . ?
C42 C41 N8 117.0(11) . . ?
C46 C41 N8 117.9(9) . . ?
C41 C42 C43 118.2(11) . . ?
C42 C43 N9 121.9(11) . . ?
C42 C43 C44 120.5(10) . . ?
N9 C43 C44 117.5(10) . . ?
C45 C44 C43 116.6(11) . . ?
C44 C45 C46 127.1(12) . . ?
C44 C45 N11 117.5(11) . . ?
C46 C45 N11 115.4(10) . . ?
C45 C46 C41 112.3(10) . . ?
C48 C47 N9 106.3(12) . . ?
C47 C48 N10 108.9(13) . . ?
N10 C49 N9 110.6(11) . . ?
N11 C50 N12 106.3(10) . . ?
C52 C51 N12 114.4(13) . . ?
C51 C52 N11 105.3(12) . . ?
O10 C53 O9 121.2(18) . . ?
O11 C54 O12 121.4(12) . . ?
O11 C54 C55 124.0(13) . . ?
O12 C54 C55 114.5(10) . . ?
C56 C55 C60 121.8(13) . . ?
C56 C55 C54 117.1(10) . . ?
C60 C55 C54 121.1(12) . . ?
C55 C56 C57 119.2(11) . . ?
C58 C57 C56 119.4(13) . . ?
C59 C58 C57 118.3(11) . . ?
C59 C58 C58 122.9(11) . 2_455 ?
C57 C58 C58 118.6(14) . 2_455 ?
C60 C59 C58 122.9(11) . . ?
C59 C60 C55 118.1(13) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.826
_refine_diff_density_min         -1.477
_refine_diff_density_rms         0.148
