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

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

data_FJU-30
_database_code_depnum_ccdc_archive 'CCDC 1442065'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C12 H12 N22 O12 Zn5'
_chemical_formula_sum            'C12 H12 N22 O12 Zn5'
_chemical_formula_weight         983.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 Zn1 N1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+3/4, x+1/4, z+1/4'
'-x, -y+1/2, z'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'-x+1/2, -y+1, z+1/2'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'y-3/4, -x-1/4, -z-1/4'
'x, y-1/2, -z'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'x+1/2, y, -z+1/2'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   15.5031(4)
_cell_length_b                   15.5031(4)
_cell_length_c                   12.0934(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2906.58(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8510
_cell_measurement_theta_min      4.6050
_shelx_estimated_absorpt_T_max   0.734
_shelx_estimated_absorpt_T_min   0.558
_exptl_absorpt_coefficient_mu    5.503
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4140
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.959
_diffrn_reflns_theta_min         4.637
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.2574
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0194 -153.0000    2.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega -115.00  -31.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -77.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega   36.00   66.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega  106.00  166.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4170  121.0000 -115.0000 60

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   76.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000   90.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega -114.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -57.0000   60.0000 104

#__ type_ start__ end____ width___ exp.time_
  9 omega -114.00  -10.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -57.0000  -60.0000 104
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0292792000
_diffrn_orient_matrix_UB_12      -0.0908913000
_diffrn_orient_matrix_UB_13      -0.0352804000
_diffrn_orient_matrix_UB_21      0.0814027000
_diffrn_orient_matrix_UB_22      -0.0390217000
_diffrn_orient_matrix_UB_23      0.0532804000
_diffrn_orient_matrix_UB_31      -0.0487263000
_diffrn_orient_matrix_UB_32      -0.0104024000
_diffrn_orient_matrix_UB_33      0.1101936000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1210
_reflns_number_total             1434
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0320
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0412P)²+3.7347P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(N6)=Sof(O3)=Sof(O2)=Sof(O1)=1-FVAR(1)
 Sof(N6A)=Sof(O3A)=Sof(O2A)=Sof(O1A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.2500 0.1250 0.03148(19) Uani 1 4 d S T P . .
Zn2 Zn -0.17119(3) 0.32893(3) -0.04239(4) 0.04384(16) Uani 1 1 d . . . . .
N3 N -0.04592(17) 0.38328(16) 0.1220(2) 0.0366(5) Uani 1 1 d . . . . .
N2 N -0.06617(18) 0.27302(18) -0.1177(2) 0.0389(6) Uani 1 1 d . . . . .
N1 N 0.0000 0.2500 -0.0547(3) 0.0368(7) Uani 1 2 d S T P . .
N4 N -0.10614(18) 0.41356(18) 0.0531(2) 0.0391(6) Uani 1 1 d . . . . .
N5 N -0.19855(18) 0.23738(19) 0.0714(2) 0.0410(6) Uani 1 1 d . . . . .
C3 C -0.0414(2) 0.2643(2) -0.2238(3) 0.0467(8) Uani 1 1 d . . . . .
H3 H -0.0749 0.2758 -0.2859 0.056 Uiso 1 1 calc R . . . .
C2 C -0.2710(2) 0.1982(3) 0.1048(3) 0.0492(8) Uani 1 1 d . . . . .
H2 H -0.3264 0.2091 0.0787 0.059 Uiso 1 1 calc R . . . .
C1 C -0.1106(2) 0.4990(2) 0.0658(3) 0.0482(8) Uani 1 1 d . . . . .
H1 H -0.1470 0.5364 0.0279 0.058 Uiso 1 1 calc R . . . .
N6A N -0.2305(6) 0.3879(6) -0.2297(5) 0.093(3) Uani 0.756(13) 1 d . . . A 1
O3A O -0.1686(5) 0.4369(4) -0.1928(5) 0.077(2) Uani 0.756(13) 1 d . . . A 1
O2A O -0.2622(7) 0.3919(7) -0.3211(6) 0.154(4) Uani 0.756(13) 1 d . . . A 1
O1A O -0.2574(4) 0.3308(5) -0.1641(6) 0.0778(19) Uani 0.756(13) 1 d . . . A 1
N6 N -0.277(3) 0.392(3) -0.155(4) 0.148(14) Uani 0.244(13) 1 d . U . A 2
O3 O -0.2077(16) 0.4106(13) -0.183(2) 0.091(6) Uani 0.244(13) 1 d . U . A 2
O2 O -0.317(3) 0.414(3) -0.251(4) 0.223(17) Uani 0.244(13) 1 d . U . A 2
O1 O -0.2875(12) 0.3107(15) -0.121(2) 0.112(10) Uani 0.244(13) 1 d . . . 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 N3 2.186(3) 14 ?
Zn1 N3 2.186(3) . ?
Zn1 N3 2.186(3) 16 ?
Zn1 N3 2.186(3) 3 ?
Zn1 N1 2.173(3) 14 ?
Zn1 N1 2.173(3) . ?
Zn2 N2 2.057(3) . ?
Zn2 N4 2.018(3) . ?
Zn2 N5 2.022(3) . ?
Zn2 O3A 2.472(7) . ?
Zn2 O1A 1.988(5) . ?
Zn2 N6 2.34(4) . ?
Zn2 O3 2.19(2) . ?
Zn2 O1 2.058(17) . ?
N3 N4 1.337(4) . ?
N3 N5 1.326(4) 14 ?
N2 N1 1.327(3) . ?
N2 C3 1.346(4) . ?
N1 N2 1.327(3) 3 ?
N4 C1 1.335(5) . ?
N5 N3 1.326(4) 16 ?
N5 C2 1.340(4) . ?
C3 C3 1.358(8) 3 ?
C2 C1 1.368(6) 16 ?
C1 C2 1.368(6) 14 ?
N6A O3A 1.303(13) . ?
N6A O2A 1.211(8) . ?
N6A O1A 1.259(12) . ?
N6 O3 1.16(4) . ?
N6 O2 1.36(5) . ?
N6 O1 1.34(5) . ?

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
N3 Zn1 N3 178.11(14) 14 16 ?
N3 Zn1 N3 90.016(2) 16 . ?
N3 Zn1 N3 178.11(14) 3 . ?
N3 Zn1 N3 90.015(2) 14 . ?
N3 Zn1 N3 90.016(2) 16 3 ?
N3 Zn1 N3 90.016(2) 14 3 ?
N1 Zn1 N3 89.05(7) . . ?
N1 Zn1 N3 89.05(7) . 3 ?
N1 Zn1 N3 90.95(7) . 16 ?
N1 Zn1 N3 90.95(7) . 14 ?
N1 Zn1 N3 90.95(7) 14 3 ?
N1 Zn1 N3 89.05(7) 14 16 ?
N1 Zn1 N3 90.95(7) 14 . ?
N1 Zn1 N3 89.05(7) 14 14 ?
N1 Zn1 N1 180.0 14 . ?
N2 Zn2 O3A 86.93(16) . . ?
N2 Zn2 N6 118.2(11) . . ?
N2 Zn2 O3 96.1(8) . . ?
N2 Zn2 O1 115.5(10) . . ?
N4 Zn2 N2 97.57(11) . . ?
N4 Zn2 N5 99.90(11) . . ?
N4 Zn2 O3A 88.42(17) . . ?
N4 Zn2 N6 114.2(10) . . ?
N4 Zn2 O3 101.3(6) . . ?
N4 Zn2 O1 142.3(8) . . ?
N5 Zn2 N2 99.89(11) . . ?
N5 Zn2 O3A 168.37(18) . . ?
N5 Zn2 N6 122.7(11) . . ?
N5 Zn2 O3 151.4(6) . . ?
N5 Zn2 O1 92.0(5) . . ?
O1A Zn2 N2 102.1(2) . . ?
O1A Zn2 N4 138.6(2) . . ?
O1A Zn2 N5 111.9(3) . . ?
O1A Zn2 O3A 57.1(3) . . ?
O3 Zn2 N6 29.4(11) . . ?
O1 Zn2 N6 34.5(11) . . ?
O1 Zn2 O3 59.7(7) . . ?
N4 N3 Zn1 124.7(2) . . ?
N5 N3 Zn1 125.9(2) 14 . ?
N5 N3 N4 109.0(2) 14 . ?
N1 N2 Zn2 118.1(2) . . ?
N1 N2 C3 107.5(3) . . ?
C3 N2 Zn2 133.7(2) . . ?
N2 N1 Zn1 125.08(17) . . ?
N2 N1 Zn1 125.08(17) 3 . ?
N2 N1 N2 109.8(3) 3 . ?
N3 N4 Zn2 118.5(2) . . ?
C1 N4 Zn2 133.2(2) . . ?
C1 N4 N3 108.2(3) . . ?
N3 N5 Zn2 117.7(2) 16 . ?
N3 N5 C2 107.9(3) 16 . ?
C2 N5 Zn2 134.4(2) . . ?
N2 C3 C3 107.6(2) . 3 ?
N5 C2 C1 107.7(3) . 16 ?
N4 C1 C2 107.1(3) . 14 ?
O2A N6A O3A 125.6(10) . . ?
O2A N6A O1A 118.4(11) . . ?
O1A N6A O3A 115.9(5) . . ?
N6A O3A Zn2 81.1(5) . . ?
N6A O1A Zn2 104.8(6) . . ?
O3 N6 Zn2 68(2) . . ?
O3 N6 O2 96(4) . . ?
O3 N6 O1 116(4) . . ?
O2 N6 Zn2 156(4) . . ?
O1 N6 Zn2 60.9(18) . . ?
O1 N6 O2 116(4) . . ?
N6 O3 Zn2 83(2) . . ?
N6 O1 Zn2 85(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N3 N4 Zn2 8.3(3) . . . . ?
Zn1 N3 N4 C1 -172.9(2) . . . . ?
Zn2 N2 N1 Zn1 9.0(2) . . . . ?
Zn2 N2 N1 N2 -171.0(2) . . . 3 ?
Zn2 N2 C3 C3 168.9(3) . . . 3 ?
Zn2 N4 C1 C2 178.2(3) . . . 14 ?
Zn2 N5 C2 C1 178.6(3) . . . 16 ?
N3 N4 C1 C2 -0.3(4) . . . 14 ?
N3 N5 C2 C1 0.0(4) 16 . . 16 ?
N1 N2 C3 C3 -0.2(5) . . . 3 ?
N5 N3 N4 Zn2 -178.5(2) 14 . . . ?
N5 N3 N4 C1 0.3(4) 14 . . . ?
C3 N2 N1 Zn1 -179.9(2) . . . . ?
C3 N2 N1 N2 0.1(2) . . . 3 ?
O3A N6A O1A Zn2 -11.7(7) . . . . ?
O2A N6A O3A Zn2 -169.2(9) . . . . ?
O2A N6A O1A Zn2 166.8(7) . . . . ?
O1A N6A O3A Zn2 9.2(5) . . . . ?
O3 N6 O1 Zn2 42(4) . . . . ?
O2 N6 O3 Zn2 -162(3) . . . . ?
O2 N6 O1 Zn2 153(4) . . . . ?
O1 N6 O3 Zn2 -39(4) . . . . ?

_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FJU-31-Hq
_database_code_depnum_ccdc_archive 'CCDC 1442066'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.25(C40 H24 N12 O16 Zn6)'
_chemical_formula_sum            'C10 H6 N3 O4 Zn1.50'
_chemical_formula_weight         330.23
_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 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.9442(16)
_cell_length_b                   19.1318(10)
_cell_length_c                   9.2109(7)
_cell_angle_alpha                90
_cell_angle_beta                 109.821(12)
_cell_angle_gamma                90
_cell_volume                     1980.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5040
_cell_measurement_theta_min      4.5270
_shelx_estimated_absorpt_T_max   0.793
_shelx_estimated_absorpt_T_min   0.711
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9650
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.996
_diffrn_reflns_theta_min         4.564
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1415
_reflns_number_total             2049
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2049
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0428
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0350P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1043
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.62054(7) 0.5000 0.19214(7) 0.0450(2) Uani 1 2 d S T P . .
Zn1 Zn 0.5000 0.5000 0.5000 0.0405(2) Uani 1 4 d S T P . .
O2 O 0.6888(3) 0.58702(14) 0.2826(3) 0.0702(8) Uani 1 1 d . . . . .
O1 O 0.6127(4) 0.57827(16) 0.4699(3) 0.0875(12) Uani 1 1 d . . . . .
N2 N 0.4435(4) 0.5000 0.1528(4) 0.0413(8) Uani 1 2 d S T P . .
N1 N 0.3964(4) 0.5000 0.2641(4) 0.0519(11) Uani 1 2 d S T P . .
N3 N 0.3544(4) 0.5000 0.0147(4) 0.0555(11) Uani 1 2 d S T P . .
C6 C 0.6858(5) 0.7127(2) 0.5720(5) 0.0848(17) Uani 1 1 d . . . . .
H6 H 0.6422 0.6879 0.6215 0.102 Uiso 1 1 calc R . . . .
C5 C 0.7754(6) 0.7204(2) 0.3796(5) 0.0863(17) Uani 1 1 d . . . . .
H5 H 0.7928 0.7007 0.2976 0.104 Uiso 1 1 calc R . . . .
C4 C 0.7111(4) 0.6827(2) 0.4517(4) 0.0655(12) Uani 1 1 d . . . . .
C3 C 0.6671(4) 0.6103(2) 0.3997(4) 0.0661(12) Uani 1 1 d . . . . .
C1 C 0.2804(7) 0.5000 0.1972(9) 0.096(3) Uani 1 2 d S T P . .
H1 H 0.2254 0.5000 0.2484 0.115 Uiso 1 2 calc RS T P . .
C2 C 0.2538(7) 0.5000 0.0457(9) 0.097(3) Uani 1 2 d S T P . .
H2 H 0.1775 0.5000 -0.0269 0.116 Uiso 1 2 calc RS T P . .


_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
Zn2 O2 1.916(2) . ?
Zn2 O2 1.916(2) 6_565 ?
Zn2 N2 2.021(5) . ?
Zn2 N3 2.027(4) 5_665 ?
Zn1 O1 2.094(3) . ?
Zn1 O1 2.094(3) 2_656 ?
Zn1 O1 2.094(3) 6_565 ?
Zn1 O1 2.094(3) 5_666 ?
Zn1 N1 2.105(4) 5_666 ?
Zn1 N1 2.105(4) . ?
O2 C3 1.271(5) . ?
O1 C3 1.225(5) . ?
N2 N1 1.326(5) . ?
N2 N3 1.353(6) . ?
N1 C1 1.311(9) . ?
N3 Zn2 2.027(4) 5_665 ?
N3 C2 1.325(8) . ?
C6 C5 1.383(6) 7_666 ?
C6 C4 1.369(6) . ?
C5 C6 1.383(6) 7_666 ?
C5 C4 1.377(6) . ?
C4 C3 1.502(5) . ?
C1 C2 1.322(10) . ?

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 Zn2 O2 120.7(2) . 6_565 ?
O2 Zn2 N2 110.07(11) . . ?
O2 Zn2 N2 110.07(11) 6_565 . ?
O2 Zn2 N3 103.43(11) . 5_665 ?
O2 Zn2 N3 103.43(11) 6_565 5_665 ?
N2 Zn2 N3 108.10(17) . 5_665 ?
O1 Zn1 O1 180.00(12) . 5_666 ?
O1 Zn1 O1 91.3(2) . 6_565 ?
O1 Zn1 O1 91.3(2) 5_666 2_656 ?
O1 Zn1 O1 88.7(2) . 2_656 ?
O1 Zn1 O1 88.7(2) 5_666 6_565 ?
O1 Zn1 O1 180.0 6_565 2_656 ?
O1 Zn1 N1 87.55(13) . 5_666 ?
O1 Zn1 N1 87.55(13) 6_565 5_666 ?
O1 Zn1 N1 92.45(13) 2_656 5_666 ?
O1 Zn1 N1 87.55(13) 5_666 . ?
O1 Zn1 N1 92.45(13) 6_565 . ?
O1 Zn1 N1 87.55(13) 2_656 . ?
O1 Zn1 N1 92.45(13) 5_666 5_666 ?
O1 Zn1 N1 92.45(13) . . ?
N1 Zn1 N1 180.0 5_666 . ?
C3 O2 Zn2 119.6(3) . . ?
C3 O1 Zn1 155.1(3) . . ?
N1 N2 Zn2 123.6(3) . . ?
N1 N2 N3 108.8(4) . . ?
N3 N2 Zn2 127.6(3) . . ?
N2 N1 Zn1 122.9(4) . . ?
C1 N1 Zn1 130.0(4) . . ?
C1 N1 N2 107.1(5) . . ?
N2 N3 Zn2 124.3(4) . 5_665 ?
C2 N3 Zn2 129.5(4) . 5_665 ?
C2 N3 N2 106.2(5) . . ?
C4 C6 C5 120.4(4) . 7_666 ?
C4 C5 C6 120.7(4) . 7_666 ?
C6 C4 C5 118.9(4) . . ?
C6 C4 C3 119.7(4) . . ?
C5 C4 C3 121.4(4) . . ?
O2 C3 C4 116.3(3) . . ?
O1 C3 O2 124.8(3) . . ?
O1 C3 C4 118.9(4) . . ?
N1 C1 C2 109.5(7) . . ?
C1 C2 N3 108.4(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FJU-31-Hq-lt
_database_code_depnum_ccdc_archive 'CCDC 1442067'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H12 N6 O8 Zn3, C6 H6 O2, 2(C4 H9 N O)'
_chemical_formula_sum            'C34 H36 N8 O12 Zn3'
_chemical_formula_weight         944.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zn1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1768(5)
_cell_length_b                   10.9017(8)
_cell_length_c                   11.3961(9)
_cell_angle_alpha                117.938(8)
_cell_angle_beta                 100.535(5)
_cell_angle_gamma                98.517(5)
_cell_volume                     953.72(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.9860
_cell_measurement_theta_min      4.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6234
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.080
_diffrn_reflns_theta_min         4.587
_diffrn_ambient_environment      nitrogen
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   34.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749   38.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -96.00   -2.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749  125.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   39.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.5749   19.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749 -125.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00   97.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749 -125.0000   60.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega   30.00  139.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000 -150.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -180.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   24.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
 10 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   90.0000 66

#__ type_ start__ end____ width___ exp.time_
 11 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
 12 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   30.0000 66

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 15 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -30.0000 61

#__ type_ start__ end____ width___ exp.time_
 16 omega   33.00   99.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 17 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 18 omega   24.00  109.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -94.0000  120.0000 85

#__ type_ start__ end____ width___ exp.time_
 19 omega   78.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   30.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 20 omega    8.00  117.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
 21 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   57.0000  -90.0000 102

#__ type_ start__ end____ width___ exp.time_
 22 omega    8.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   77.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
 23 omega   12.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.5749   57.0000  150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0697656000
_diffrn_orient_matrix_UB_12      0.0368720000
_diffrn_orient_matrix_UB_13      0.1500008000
_diffrn_orient_matrix_UB_21      -0.1574469000
_diffrn_orient_matrix_UB_22      0.0092905000
_diffrn_orient_matrix_UB_23      0.0273397000
_diffrn_orient_matrix_UB_31      -0.0421545000
_diffrn_orient_matrix_UB_32      -0.1616715000
_diffrn_orient_matrix_UB_33      -0.0479028000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5568 8009 2747
2 0.4432 7994 2746

_diffrn_oxdiff_twin_integration_method simultaneous
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5139
_reflns_number_total             6234
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         6234
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0810
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1632P)²+2.8077P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2161
_refine_ls_wR_factor_ref         0.2326
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.557(2) 0.443(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 C14-O6
 1.3 with sigma of 0.02
 O6-C14
 1.2 with sigma of 0.02
 O6_$1-C14_$1
 1.3 with sigma of 0.02
 O6_$1-C14_$1
 1.4 with sigma of 0.02
 C14_$1-O6_$1
 1.4 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 C11-C12
 1.5 with sigma of 0.02
 N4-C10
 1.3 with sigma of 0.02
 N4-C9
 1.3 with sigma of 0.02
 C15-C13
 1.35 with sigma of 0.02
 C15-C13
 1.4 with sigma of 0.02
4. Rigid bond restraints
 C14, O6, C15, C13, C13, C15, C14, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, N3, C17, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C9, N4, C10, C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C9, N4, C10, C11, O5, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C13 \\sim O6 \\sim C14 \\sim C15 \\sim C13 \\sim C15 \\sim C14 \\sim O6: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
N1 \\sim N2 \\sim N3 \\sim C17 \\sim C16: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C9 \\sim N4 \\sim C10 \\sim C11 \\sim O5 \\sim C12: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C12) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
6.a Riding coordinates:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C8(H8), C3(H3), C16(H16), C17(H17), C15(H15), C13(H13)
6.c Tetrahedral OH refined with riding coordinates:
 O6(H6)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.30986(8) 0.37463(8) 0.37705(7) 0.0154(3) Uani 1 1 d . . . . .
Zn1 Zn 0.0000 0.5000 0.5000 0.0145(3) Uani 1 2 d S T P . .
O1 O 0.2034(6) 0.3905(5) 0.2252(5) 0.0241(10) Uani 1 1 d . . . . .
O3 O 0.2415(6) 0.2137(5) 0.4036(5) 0.0247(10) Uani 1 1 d . . . . .
O2 O 0.0398(5) 0.5064(5) 0.3269(5) 0.0226(10) Uani 1 1 d . . . . .
O4 O 0.0316(6) 0.2910(5) 0.4224(5) 0.0247(10) Uani 1 1 d . . . . .
N2 N 0.3473(5) 0.5555(5) 0.5604(5) 0.0153(10) Uani 1 1 d . U . . .
C4 C -0.0667(9) 0.5491(9) 0.1084(8) 0.0312(16) Uani 1 1 d . . . . .
H4 H -0.1116 0.5815 0.1805 0.037 Uiso 1 1 calc R . . . .
N1 N 0.2322(6) 0.5967(6) 0.6125(6) 0.0205(11) Uani 1 1 d . U . . .
N3 N 0.4824(6) 0.6407(6) 0.6553(5) 0.0213(11) Uani 1 1 d . U . . .
C7 C 0.1308(9) -0.0019(8) 0.4564(9) 0.0307(16) Uani 1 1 d . . . . .
H7 H 0.2197 -0.0024 0.4282 0.037 Uiso 1 1 calc R . . . .
C5 C 0.1120(8) 0.2095(7) 0.4279(7) 0.0210(13) Uani 1 1 d . . . . .
C8 C -0.0770(10) 0.1037(9) 0.5099(9) 0.0337(17) Uani 1 1 d . . . . .
H8 H -0.1280 0.1736 0.5178 0.040 Uiso 1 1 calc R . . . .
C3 C 0.1138(9) 0.4294(9) 0.0014(7) 0.0275(15) Uani 1 1 d . . . . .
H3 H 0.1897 0.3816 0.0021 0.033 Uiso 1 1 calc R . . . .
C16 C 0.2955(9) 0.7100(9) 0.7414(7) 0.0363(18) Uani 1 1 d . U . . .
H16 H 0.2425 0.7607 0.8022 0.044 Uiso 1 1 calc R . . . .
C6 C 0.0535(8) 0.1004(7) 0.4644(7) 0.0217(13) Uani 1 1 d . . . . .
C1 C 0.0983(8) 0.4569(7) 0.2306(6) 0.0197(13) Uani 1 1 d . . . . .
C2 C 0.0487(8) 0.4784(7) 0.1110(7) 0.0208(13) Uani 1 1 d . . . . .
C17 C 0.4513(9) 0.7377(9) 0.7674(8) 0.0383(19) Uani 1 1 d . U . . .
H17 H 0.5235 0.8112 0.8490 0.046 Uiso 1 1 calc R . . . .
O6 O -0.2715(17) -0.0307(18) 0.0392(17) 0.170(7) Uani 1 1 d D U . . .
H6 H -0.2930 -0.0953 0.0562 0.255 Uiso 1 1 calc R . . . .
C15 C 0.023(3) 0.0607(19) -0.0766(17) 0.109(5) Uani 1 1 d D U . . .
H15 H 0.0400 0.1001 -0.1314 0.131 Uiso 1 1 calc R . . . .
C13 C -0.112(3) 0.0486(18) -0.0464(18) 0.114(5) Uani 1 1 d D U . . .
H13 H -0.1899 0.0832 -0.0752 0.137 Uiso 1 1 calc R . . . .
C14 C -0.129(2) -0.0162(17) 0.0274(19) 0.108(5) Uani 1 1 d D U . . .
C9 C 0.4338(14) 0.4030(14) 0.7917(13) 0.065(3) Uani 1 1 d D U . . .
H9A H 0.3860 0.4096 0.8508 0.097 Uiso 1 1 d R . . . .
H9B H 0.5115 0.4756 0.8293 0.097 Uiso 1 1 d R . . . .
H9C H 0.3741 0.4004 0.7236 0.097 Uiso 1 1 d R . . . .
N4 N 0.4847(15) 0.2742(14) 0.7469(15) 0.082(3) Uani 1 1 d D U . . .
C10 C 0.5676(18) 0.2361(18) 0.6426(16) 0.088(4) Uani 1 1 d D U . . .
H10A H 0.5896 0.1572 0.6237 0.133 Uiso 1 1 d R . . . .
H10B H 0.5126 0.2278 0.5692 0.133 Uiso 1 1 d R . . . .
H10C H 0.6500 0.3031 0.6750 0.133 Uiso 1 1 d R . . . .
O5 O 0.365(2) 0.229(2) 0.879(2) 0.152(7) Uani 1 1 d . U . . .
C12 C 0.519(4) 0.068(3) 0.745(3) 0.194(14) Uani 1 1 d D U . . .
H12A H 0.4874 0.0180 0.7785 0.291 Uiso 1 1 d R . . . .
H12B H 0.4855 0.0187 0.6568 0.291 Uiso 1 1 d R . . . .
H12C H 0.6170 0.0926 0.7693 0.291 Uiso 1 1 d R . . . .
C11 C 0.446(2) 0.189(2) 0.792(3) 0.111(5) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn2 O1 1.922(4) . ?
Zn2 O3 1.950(5) . ?
Zn2 N2 2.012(5) . ?
Zn2 N3 2.023(5) 2_666 ?
Zn1 O2 2.102(4) . ?
Zn1 O2 2.102(4) 2_566 ?
Zn1 O4 2.112(5) 2_566 ?
Zn1 O4 2.112(5) . ?
Zn1 N1 2.089(5) . ?
Zn1 N1 2.089(5) 2_566 ?
O1 C1 1.283(8) . ?
O3 C5 1.268(9) . ?
O2 C1 1.236(8) . ?
O4 C5 1.252(8) . ?
N2 N1 1.337(7) . ?
N2 N3 1.340(7) . ?
C4 C3 1.384(10) 2_565 ?
C4 C2 1.402(10) . ?
N1 C16 1.341(9) . ?
N3 Zn2 2.023(5) 2_666 ?
N3 C17 1.338(9) . ?
C7 C8 1.389(10) 2_556 ?
C7 C6 1.385(10) . ?
C5 C6 1.494(9) . ?
C8 C7 1.389(10) 2_556 ?
C8 C6 1.388(11) . ?
C3 C4 1.384(10) 2_565 ?
C3 C2 1.395(10) . ?
C16 C17 1.363(11) . ?
C1 C2 1.492(9) . ?
O6 C14 1.336(11) . ?
C15 C13 1.353(17) . ?
C15 C14 1.30(2) 2 ?
C13 C14 1.34(3) . ?
C14 C15 1.30(2) 2 ?
C9 N4 1.436(15) . ?
N4 C10 1.458(16) . ?
N4 C11 1.30(2) . ?
O5 C11 1.29(2) . ?
C12 C11 1.482(16) . ?

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 Zn2 O3 123.0(2) . . ?
O1 Zn2 N2 111.6(2) . . ?
O1 Zn2 N3 103.3(2) . 2_666 ?
O3 Zn2 N2 106.5(2) . . ?
O3 Zn2 N3 104.1(2) . 2_666 ?
N2 Zn2 N3 107.1(2) . 2_666 ?
O2 Zn1 O2 180.0 . 2_566 ?
O2 Zn1 O4 88.70(18) 2_566 . ?
O2 Zn1 O4 91.30(18) . . ?
O2 Zn1 O4 88.70(18) . 2_566 ?
O2 Zn1 O4 91.30(18) 2_566 2_566 ?
O4 Zn1 O4 180.0 2_566 . ?
N1 Zn1 O2 91.8(2) 2_566 2_566 ?
N1 Zn1 O2 88.2(2) . 2_566 ?
N1 Zn1 O2 88.2(2) 2_566 . ?
N1 Zn1 O2 91.8(2) . . ?
N1 Zn1 O4 87.9(2) . 2_566 ?
N1 Zn1 O4 92.1(2) 2_566 2_566 ?
N1 Zn1 O4 92.1(2) . . ?
N1 Zn1 O4 87.9(2) 2_566 . ?
N1 Zn1 N1 180.0 . 2_566 ?
C1 O1 Zn2 124.0(4) . . ?
C5 O3 Zn2 112.0(4) . . ?
C1 O2 Zn1 145.9(4) . . ?
C5 O4 Zn1 149.8(5) . . ?
N1 N2 Zn2 122.0(4) . . ?
N1 N2 N3 109.6(5) . . ?
N3 N2 Zn2 127.9(4) . . ?
C3 C4 C2 120.1(6) 2_565 . ?
N2 N1 Zn1 123.5(4) . . ?
N2 N1 C16 107.4(5) . . ?
C16 N1 Zn1 129.1(5) . . ?
N2 N3 Zn2 124.4(4) . 2_666 ?
C17 N3 Zn2 128.4(5) . 2_666 ?
C17 N3 N2 107.2(5) . . ?
C6 C7 C8 120.7(7) . 2_556 ?
O3 C5 C6 117.5(6) . . ?
O4 C5 O3 123.6(6) . . ?
O4 C5 C6 118.9(6) . . ?
C6 C8 C7 119.5(7) . 2_556 ?
C4 C3 C2 120.7(7) 2_565 . ?
N1 C16 C17 107.7(6) . . ?
C7 C6 C5 120.4(6) . . ?
C7 C6 C8 119.7(6) . . ?
C8 C6 C5 119.8(6) . . ?
O1 C1 C2 115.6(5) . . ?
O2 C1 O1 125.6(6) . . ?
O2 C1 C2 118.8(6) . . ?
C4 C2 C1 119.2(6) . . ?
C3 C2 C4 119.2(6) . . ?
C3 C2 C1 121.6(6) . . ?
N3 C17 C16 108.1(6) . . ?
C14 C15 C13 118.5(19) 2 . ?
C14 C13 C15 116.2(18) . . ?
O6 C14 C13 109(2) . . ?
C15 C14 O6 125(2) 2 . ?
C15 C14 C13 125.2(17) 2 . ?
C9 N4 C10 119.2(12) . . ?
C11 N4 C9 119.3(13) . . ?
C11 N4 C10 121.3(14) . . ?
N4 C11 C12 111.9(19) . . ?
O5 C11 N4 116.3(15) . . ?
O5 C11 C12 131(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.557(2)
2 0.443(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_FJU-31-Ch
_database_code_depnum_ccdc_archive 'CCDC 1442068'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-09-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H6 N3 O4 Zn1.5'
_chemical_formula_sum            'C10 H6 N3 O4 Zn1.50'
_chemical_formula_weight         330.23
_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 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2142(6)
_cell_length_b                   11.1531(19)
_cell_length_c                   11.3582(19)
_cell_angle_alpha                112.294(16)
_cell_angle_beta                 99.494(9)
_cell_angle_gamma                99.046(9)
_cell_volume                     1033.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.0280
_cell_measurement_theta_min      4.3110
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.061
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_unetI/netI     0.1156
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9456
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.440
_diffrn_reflns_theta_min         4.340
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2582
_reflns_number_total             4047
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.556
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1014P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4), C8(H8), C10(H10), C9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn2 Zn 0.18384(8) 0.61180(10) 0.11164(8) 0.0407(3) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.5000 0.0000 0.0380(3) Uani 1 2 d S T P . .
O4 O 0.2805(6) 0.5946(7) 0.2657(5) 0.0655(16) Uani 1 1 d . . . . .
O2 O 0.2680(6) 0.7736(6) 0.0949(6) 0.0629(15) Uani 1 1 d . . . . .
N2 N 0.8443(5) 0.5505(6) 0.0537(5) 0.0369(11) Uani 1 1 d . . . . .
C7 C 0.5639(9) 0.4561(12) 0.3949(8) 0.076(3) Uani 1 1 d . . . . .
H7 H 0.6073 0.4264 0.3239 0.091 Uiso 1 1 calc R . . . .
O1 O 0.4607(7) 0.6908(7) 0.0429(7) 0.0741(17) Uani 1 1 d . . . . .
O3 O 0.4588(6) 0.5033(8) 0.1752(5) 0.0724(19) Uani 1 1 d . . . . .
C3 C 0.5669(10) 0.8937(10) -0.0314(11) 0.071(3) Uani 1 1 d . . . . .
H3 H 0.6115 0.8215 -0.0535 0.086 Uiso 1 1 calc R . . . .
N3 N 0.7302(6) 0.5959(7) 0.1010(6) 0.0484(14) Uani 1 1 d . . . . .
C4 C 0.3799(10) 0.9986(10) 0.0571(11) 0.077(3) Uani 1 1 d . . . . .
H4 H 0.2978 0.9975 0.0950 0.093 Uiso 1 1 calc R . . . .
C8 C 0.3853(10) 0.5660(13) 0.4948(9) 0.079(3) Uani 1 1 d . . . . .
H8 H 0.3083 0.6104 0.4919 0.095 Uiso 1 1 calc R . . . .
N1 N -0.0240(5) 0.6328(7) 0.1386(5) 0.0487(14) Uani 1 1 d . . . . .
C6 C 0.4493(7) 0.5220(9) 0.3898(7) 0.0538(19) Uani 1 1 d . . . . .
C2 C 0.4465(7) 0.8932(8) 0.0274(8) 0.0517(17) Uani 1 1 d . . . . .
C1 C 0.3898(8) 0.7754(8) 0.0577(8) 0.0547(18) Uani 1 1 d . . . . .
C5 C 0.3936(7) 0.5431(8) 0.2672(6) 0.0489(17) Uani 1 1 d . . . . .
C10 C -0.0616(10) 0.7221(11) 0.2353(9) 0.086(4) Uani 1 1 d . . . . .
H10 H 0.0063 0.7892 0.3098 0.104 Uiso 1 1 calc R . . . .
C9 C 0.7888(10) 0.7020(11) 0.2106(9) 0.082(3) Uani 1 1 d . . . . .
H9 H 0.7348 0.7546 0.2625 0.099 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
Zn2 O4 1.920(5) . ?
Zn2 O2 1.939(5) . ?
Zn2 N2 1.996(6) 2_665 ?
Zn2 N1 2.024(5) . ?
Zn1 O1 2.100(6) 2_665 ?
Zn1 O1 2.100(6) . ?
Zn1 O3 2.075(5) . ?
Zn1 O3 2.075(5) 2_665 ?
Zn1 N3 2.124(5) . ?
Zn1 N3 2.124(5) 2_665 ?
O4 C5 1.267(9) . ?
O2 C1 1.262(9) . ?
N2 Zn2 1.996(6) 2_665 ?
N2 N3 1.340(7) . ?
N2 N1 1.355(7) 1_655 ?
C7 C8 1.388(11) 2_666 ?
C7 C6 1.384(11) . ?
O1 C1 1.206(11) . ?
O3 C5 1.261(9) . ?
C3 C4 1.377(12) 2_675 ?
C3 C2 1.386(10) . ?
N3 C9 1.305(10) . ?
C4 C3 1.377(12) 2_675 ?
C4 C2 1.366(13) . ?
C8 C7 1.388(11) 2_666 ?
C8 C6 1.374(11) . ?
N1 N2 1.355(7) 1_455 ?
N1 C10 1.313(11) . ?
C6 C5 1.519(9) . ?
C2 C1 1.519(10) . ?
C10 C9 1.325(13) 1_455 ?
C9 C10 1.325(13) 1_655 ?

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 Zn2 O2 115.8(3) . . ?
O4 Zn2 N2 113.2(3) . 2_665 ?
O4 Zn2 N1 103.9(2) . . ?
O2 Zn2 N2 111.7(2) . 2_665 ?
O2 Zn2 N1 103.2(3) . . ?
N2 Zn2 N1 107.9(2) 2_665 . ?
O1 Zn1 O1 180.0 2_665 . ?
O1 Zn1 N3 87.5(3) 2_665 2_665 ?
O1 Zn1 N3 92.5(3) . 2_665 ?
O1 Zn1 N3 87.5(3) . . ?
O1 Zn1 N3 92.5(3) 2_665 . ?
O3 Zn1 O1 88.0(3) 2_665 . ?
O3 Zn1 O1 92.0(3) 2_665 2_665 ?
O3 Zn1 O1 88.0(3) . 2_665 ?
O3 Zn1 O1 92.0(3) . . ?
O3 Zn1 O3 180.0 . 2_665 ?
O3 Zn1 N3 88.4(2) . . ?
O3 Zn1 N3 88.4(2) 2_665 2_665 ?
O3 Zn1 N3 91.6(2) 2_665 . ?
O3 Zn1 N3 91.6(2) . 2_665 ?
N3 Zn1 N3 180.0 2_665 . ?
C5 O4 Zn2 121.1(5) . . ?
C1 O2 Zn2 115.3(5) . . ?
N3 N2 Zn2 124.2(4) . 2_665 ?
N3 N2 N1 107.7(6) . 1_655 ?
N1 N2 Zn2 128.1(4) 1_655 2_665 ?
C6 C7 C8 120.5(7) . 2_666 ?
C1 O1 Zn1 158.1(6) . . ?
C5 O3 Zn1 150.1(6) . . ?
C4 C3 C2 119.8(8) 2_675 . ?
N2 N3 Zn1 121.6(5) . . ?
C9 N3 Zn1 130.4(5) . . ?
C9 N3 N2 108.0(6) . . ?
C2 C4 C3 120.6(7) . 2_675 ?
C6 C8 C7 119.7(8) . 2_666 ?
N2 N1 Zn2 123.9(5) 1_455 . ?
C10 N1 Zn2 129.7(5) . . ?
C10 N1 N2 106.4(6) . 1_455 ?
C7 C6 C5 119.6(6) . . ?
C8 C6 C7 119.8(7) . . ?
C8 C6 C5 120.6(7) . . ?
C3 C2 C1 119.7(7) . . ?
C4 C2 C3 119.6(7) . . ?
C4 C2 C1 120.7(7) . . ?
O2 C1 C2 115.9(7) . . ?
O1 C1 O2 125.2(7) . . ?
O1 C1 C2 118.9(7) . . ?
O4 C5 C6 115.9(6) . . ?
O3 C5 O4 126.2(6) . . ?
O3 C5 C6 117.8(6) . . ?
N1 C10 C9 109.6(7) . 1_455 ?
N3 C9 C10 108.3(7) . 1_655 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FJU-31-Ch-lt
_database_code_depnum_ccdc_archive 'CCDC 1442069'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H12 N6 O8 Zn3, C6 H11 O, 2(C6 H12 O)'
_chemical_formula_sum            'C38 H47 N6 O11 Zn3'
_chemical_formula_weight         959.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Zn1'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1743(4)
_cell_length_b                   10.8488(5)
_cell_length_c                   11.3458(5)
_cell_angle_alpha                113.479(4)
_cell_angle_beta                 98.726(4)
_cell_angle_gamma                98.016(4)
_cell_volume                     998.57(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4265
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.4400
_cell_measurement_theta_min      7.5710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             495
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6536
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.993
_diffrn_reflns_theta_min         4.364
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.5148
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -17.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   -8.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194   38.0000 -180.0000 34

#__ type_ start__ end____ width___ exp.time_
  3 omega  -50.00   34.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194   38.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -69.00   33.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194   57.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
  5 omega   25.00   97.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -       40.0194 -125.0000 -120.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  122.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170 -125.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  7 omega   49.00  113.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170 -125.0000  150.0000 64

#__ type_ start__ end____ width___ exp.time_
  8 omega  102.00  177.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   30.0000  150.0000 75

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   90.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000 -120.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   91.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000   30.0000 53

#__ type_ start__ end____ width___ exp.time_
 11 omega   41.00   74.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000  120.0000 33

#__ type_ start__ end____ width___ exp.time_
 12 omega  125.00  166.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   61.0000    0.0000 41

#__ type_ start__ end____ width___ exp.time_
 13 omega   87.00  176.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   45.0000   60.0000 89

#__ type_ start__ end____ width___ exp.time_
 14 omega   37.00   81.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -30.0000  -60.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00  123.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -61.0000  120.0000 88

#__ type_ start__ end____ width___ exp.time_
 16 omega   34.00  141.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170  -77.0000  -60.0000 107

#__ type_ start__ end____ width___ exp.time_
 17 omega -114.00  -10.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -57.0000   90.0000 104

#__ type_ start__ end____ width___ exp.time_
 18 omega -119.00   -6.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -77.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
 19 omega -114.00  -10.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -      -40.0194  -57.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 20 omega   23.00   97.00   1.0000    1.9100
omega____ theta____ kappa____ phi______ frames
    -       40.0194 -125.0000 -180.0000 74

#__ type_ start__ end____ width___ exp.time_
 21 omega   77.00  178.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   30.0000   30.0000 101

#__ type_ start__ end____ width___ exp.time_
 22 omega   74.00  178.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   77.0000 -180.0000 104

#__ type_ start__ end____ width___ exp.time_
 23 omega   46.00  178.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   15.0000  -60.0000 132

#__ type_ start__ end____ width___ exp.time_
 24 omega   74.00  129.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   77.0000  -60.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   74.00  178.00   1.0000    7.6300
omega____ theta____ kappa____ phi______ frames
    -      107.4170   77.0000   90.0000 104
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0811031000
_diffrn_orient_matrix_UB_12      0.0173992000
_diffrn_orient_matrix_UB_13      0.1367374000
_diffrn_orient_matrix_UB_21      0.0232945000
_diffrn_orient_matrix_UB_22      0.1576313000
_diffrn_orient_matrix_UB_23      0.0522738000
_diffrn_orient_matrix_UB_31      -0.1523684000
_diffrn_orient_matrix_UB_32      -0.0066444000
_diffrn_orient_matrix_UB_33      0.0411098000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.5265 8674 2949
2 0.4735 8698 2948

_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5766
_reflns_number_total             6536
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6536
_refine_ls_number_restraints     166
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1342P)²+1.8220P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.1937
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5282(19) 0.4718(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H6 of O6, All C(H,H) groups
 At 1.5 times of:
  H5 of O5
3. Restrained distances
 O6-C14
 1.4 with sigma of 0.02
 C14-C16
 1.5 with sigma of 0.02
 C16-C17
 1.5 with sigma of 0.02
 C17-C19
 1.5 with sigma of 0.02
 C19-C18
 1.5 with sigma of 0.02
 C18-C15
 1.5 with sigma of 0.02
 C15-C14
 1.5 with sigma of 0.02
 C16-C17
 1.5 with sigma of 0.02
 C14-C17
 2.5 with sigma of 0.04
 C14-C18
 2.5 with sigma of 0.04
 C16-C14 \\sim C16-C17 \\sim C17-C19 \\sim C18-C19 \\sim C18-C15 \\sim C15-C14
 with sigma of 0.02
 C15-C14 \\sim C16-C14 \\sim C16-C17 \\sim C17-C19 \\sim C18-C19 \\sim C18-C15
 with sigma of 0.02
 C18-C19 \\sim C18-C15 \\sim C15-C14 \\sim C16-C14 \\sim C16-C17 \\sim C17-C19
\\sim O6-C14
 with sigma of 0.02
 C16-C18 \\sim C14-C19 \\sim C15-C17
 with sigma of 0.02
4. Restrained planarity
 C16, O6, C14, C15, C17, C18, C19
 with sigma of 0.1
5. Rigid bond restraints
 O6, C14, C16, C15, H14, C17, H16A, H16B, H15A, H15B, C18, H17A, H17B, C19,
 H18A, H18B, H19A, H19B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
O6 \\sim C14 \\sim C16 \\sim C17 \\sim C19 \\sim C18 \\sim C15: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C17 \\sim O6 \\sim C14 \\sim C16 \\sim C15 \\sim H14 \\sim H16A \\sim H16B
\\sim H15A \\sim H15B \\sim C18 \\sim H17A \\sim H17B \\sim C19 \\sim H18A
\\sim H18B \\sim H19A \\sim H19B: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
7. Others
 Fixed Sof: O5(0.5) H5(0.5)
8.a Riding coordinates:
 O6(H6)
8.b Ternary CH refined with riding coordinates:
 C11(H11), C14(H14)
8.c Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B), C16(H16A,H16B), C15(H15A,
 H15B), C18(H18A,H18B), C19(H19A,H19B)
8.d Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C4(H4), C10(H10), C3(H3), C9(H9)
8.e Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.0140(3) Uani 1 2 d S T P . .
Zn2 Zn 0.81965(7) 0.38671(6) 0.38601(5) 0.0147(2) Uani 1 1 d . . . . .
O1 O 0.7501(4) 0.2181(4) 0.4057(4) 0.0262(8) Uani 1 1 d . . . . .
O3 O 0.7154(4) 0.4061(4) 0.2362(3) 0.0225(8) Uani 1 1 d . . . . .
O4 O 0.5504(4) 0.5227(4) 0.3338(3) 0.0214(8) Uani 1 1 d . . . . .
O2 O 0.5448(4) 0.3028(4) 0.4298(4) 0.0232(8) Uani 1 1 d . . . . .
N3 N 0.9714(5) 0.6289(4) 0.6451(4) 0.0194(8) Uani 1 1 d . . . . .
C8 C 0.4445(7) 0.5635(6) 0.1110(5) 0.0290(12) Uani 1 1 d . . . . .
H8 H 0.4074 0.6060 0.1856 0.035 Uiso 1 1 calc R . . . .
C1 C 0.6211(6) 0.2167(5) 0.4326(5) 0.0208(10) Uani 1 1 d . . . . .
N1 N 0.7257(5) 0.5907(4) 0.6070(4) 0.0202(9) Uani 1 1 d . . . . .
C5 C 0.6078(6) 0.4708(5) 0.2386(5) 0.0183(10) Uani 1 1 d . . . . .
C7 C 0.6072(7) 0.4223(7) 0.0017(5) 0.0287(12) Uani 1 1 d . . . . .
H7 H 0.6792 0.3701 0.0031 0.034 Uiso 1 1 calc R . . . .
N2 N 0.8425(4) 0.5513(4) 0.5587(3) 0.0151(8) Uani 1 1 d . . . . .
C2 C 0.5577(6) 0.1047(5) 0.4673(5) 0.0224(11) Uani 1 1 d . . . . .
C6 C 0.5530(6) 0.4855(5) 0.1144(5) 0.0206(10) Uani 1 1 d . . . . .
C4 C 0.6321(7) -0.0037(6) 0.4541(7) 0.0316(13) Uani 1 1 d . . . . .
H4 H 0.7206 -0.0060 0.4235 0.038 Uiso 1 1 calc R . . . .
C10 C 0.9333(7) 0.7197(7) 0.7504(6) 0.0349(14) Uani 1 1 d . . . . .
H10 H 1.0002 0.7873 0.8261 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4278(7) 0.1071(6) 0.5128(6) 0.0308(13) Uani 1 1 d . . . . .
H3 H 0.3791 0.1789 0.5217 0.037 Uiso 1 1 calc R . . . .
C12 C 0.4020(13) 0.0475(12) -0.0794(10) 0.075(3) Uani 1 1 d . . . . .
H12A H 0.3330 0.0260 -0.1622 0.091 Uiso 1 1 calc R . . . .
H12B H 0.4115 0.1439 -0.0218 0.091 Uiso 1 1 calc R . . . .
C11 C 0.3379(12) -0.0405(12) -0.0166(10) 0.084(4) Uani 1 1 d . . . . .
H11 H 0.3226 -0.1366 -0.0808 0.101 Uiso 1 1 calc R . . . .
C13 C 0.4456(14) -0.0238(13) 0.1048(10) 0.082(3) Uani 1 1 d . . . . .
H13A H 0.4033 -0.0886 0.1365 0.098 Uiso 1 1 calc R . . . .
H13B H 0.4580 0.0685 0.1733 0.098 Uiso 1 1 calc R . . . .
C9 C 0.7823(7) 0.6960(7) 0.7272(6) 0.0349(14) Uani 1 1 d . . . . .
H9 H 0.7261 0.7439 0.7844 0.042 Uiso 1 1 calc R . . . .
O6 O 0.010(2) 0.0874(14) -0.0636(13) 0.174(6) Uani 1 1 d D U . . .
H6 H -0.0538 0.0113 -0.0940 0.209 Uiso 1 1 d R . . . .
C17 C 0.0649(14) 0.1954(13) -0.3450(12) 0.100(4) Uani 1 1 d D U . . .
H17A H 0.1725 0.2331 -0.3260 0.120 Uiso 1 1 calc R U . . .
H17B H 0.0294 0.1401 -0.4394 0.120 Uiso 1 1 calc R U . . .
C16 C 0.034(2) 0.1073(15) -0.2708(12) 0.133(5) Uani 1 1 d D U . . .
H16A H -0.0533 0.0340 -0.3266 0.160 Uiso 1 1 calc R U . . .
H16B H 0.1189 0.0638 -0.2676 0.160 Uiso 1 1 calc R U . . .
C15 C -0.075(2) 0.2677(14) -0.1173(16) 0.144(6) Uani 1 1 d D U . . .
H15A H -0.0635 0.3145 -0.0225 0.173 Uiso 1 1 calc R U . . .
H15B H -0.1815 0.2255 -0.1559 0.173 Uiso 1 1 calc R U . . .
C18 C -0.029(2) 0.3804(12) -0.1690(16) 0.147(6) Uani 1 1 d D U . . .
H18A H -0.1057 0.4334 -0.1677 0.176 Uiso 1 1 calc R U . . .
H18B H 0.0665 0.4428 -0.1145 0.176 Uiso 1 1 calc R U . . .
C19 C -0.015(2) 0.3047(16) -0.3011(15) 0.160(6) Uani 1 1 d D U . . .
H19A H 0.0290 0.3730 -0.3281 0.192 Uiso 1 1 calc R U . . .
H19B H -0.1172 0.2662 -0.3541 0.192 Uiso 1 1 calc R U . . .
C14 C 0.0080(16) 0.1586(14) -0.1444(13) 0.160(6) Uani 1 1 d D U . . .
H14 H 0.1084 0.2192 -0.1003 0.192 Uiso 1 1 calc R U . . .
O5 O 0.2119(15) -0.026(2) 0.0155(13) 0.088(5) Uani 0.5 1 d . . . . .
H5 H 0.1815 0.0325 -0.0045 0.132 Uiso 0.5 1 calc GR . . . .


_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 2.105(3) 2_666 ?
Zn1 O4 2.105(3) . ?
Zn1 O2 2.090(3) 2_666 ?
Zn1 O2 2.090(3) . ?
Zn1 N1 2.109(4) . ?
Zn1 N1 2.109(4) 2_666 ?
Zn2 O1 1.961(4) . ?
Zn2 O3 1.923(3) . ?
Zn2 N3 2.019(4) 2_766 ?
Zn2 N2 2.014(3) . ?
O1 C1 1.266(7) . ?
O3 C5 1.286(6) . ?
O4 C5 1.238(6) . ?
O2 C1 1.250(6) . ?
N3 Zn2 2.019(4) 2_766 ?
N3 N2 1.335(5) . ?
N3 C10 1.343(7) . ?
C8 H8 0.9300 . ?
C8 C7 1.370(8) 2_665 ?
C8 C6 1.399(8) . ?
C1 C2 1.491(7) . ?
N1 N2 1.323(5) . ?
N1 C9 1.347(7) . ?
C5 C6 1.500(7) . ?
C7 C8 1.370(8) 2_665 ?
C7 H7 0.9300 . ?
C7 C6 1.393(7) . ?
C2 C4 1.409(8) . ?
C2 C3 1.368(8) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(8) 2_656 ?
C10 H10 0.9300 . ?
C10 C9 1.338(9) . ?
C3 C4 1.388(8) 2_656 ?
C3 H3 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.510(18) . ?
C12 C13 1.505(16) 2_655 ?
C11 H11 0.9800 . ?
C11 C13 1.498(17) . ?
C11 O5 1.275(16) . ?
C13 C12 1.505(16) 2_655 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C9 H9 0.9300 . ?
O6 H6 0.8499 . ?
O6 C14 1.415(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.530(12) . ?
C17 C19 1.438(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C14 1.388(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C18 1.587(14) . ?
C15 C14 1.452(13) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.430(13) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C14 H14 0.9800 . ?
O5 H5 0.8200 . ?

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 O4 180.0 . 2_666 ?
O4 Zn1 N1 88.75(15) 2_666 . ?
O4 Zn1 N1 88.76(15) . 2_666 ?
O4 Zn1 N1 91.25(15) . . ?
O4 Zn1 N1 91.24(15) 2_666 2_666 ?
O2 Zn1 O4 90.86(14) 2_666 2_666 ?
O2 Zn1 O4 89.14(14) . 2_666 ?
O2 Zn1 O4 89.14(14) 2_666 . ?
O2 Zn1 O4 90.86(14) . . ?
O2 Zn1 O2 180.0 . 2_666 ?
O2 Zn1 N1 88.22(16) 2_666 . ?
O2 Zn1 N1 91.78(16) . . ?
O2 Zn1 N1 88.22(16) . 2_666 ?
O2 Zn1 N1 91.78(16) 2_666 2_666 ?
N1 Zn1 N1 180.0 . 2_666 ?
O1 Zn2 N3 102.53(17) . 2_766 ?
O1 Zn2 N2 109.19(15) . . ?
O3 Zn2 O1 117.98(17) . . ?
O3 Zn2 N3 104.80(16) . 2_766 ?
O3 Zn2 N2 113.44(15) . . ?
N2 Zn2 N3 107.76(15) . 2_766 ?
C1 O1 Zn2 109.8(3) . . ?
C5 O3 Zn2 124.2(3) . . ?
C5 O4 Zn1 142.6(3) . . ?
C1 O2 Zn1 153.4(3) . . ?
N2 N3 Zn2 125.0(3) . 2_766 ?
N2 N3 C10 106.8(4) . . ?
C10 N3 Zn2 128.2(4) . 2_766 ?
C7 C8 H8 119.8 2_665 . ?
C7 C8 C6 120.3(5) 2_665 . ?
C6 C8 H8 119.8 . . ?
O1 C1 C2 117.6(5) . . ?
O2 C1 O1 123.3(5) . . ?
O2 C1 C2 119.2(5) . . ?
N2 N1 Zn1 122.7(3) . . ?
N2 N1 C9 106.8(4) . . ?
C9 N1 Zn1 130.5(4) . . ?
O3 C5 C6 115.3(4) . . ?
O4 C5 O3 125.7(4) . . ?
O4 C5 C6 119.0(4) . . ?
C8 C7 H7 119.7 2_665 . ?
C8 C7 C6 120.5(5) 2_665 . ?
C6 C7 H7 119.7 . . ?
N3 N2 Zn2 126.9(3) . . ?
N1 N2 Zn2 122.8(3) . . ?
N1 N2 N3 110.1(3) . . ?
C4 C2 C1 120.0(5) . . ?
C3 C2 C1 120.2(5) . . ?
C3 C2 C4 119.8(5) . . ?
C8 C6 C5 119.5(4) . . ?
C7 C6 C8 119.2(5) . . ?
C7 C6 C5 121.3(5) . . ?
C2 C4 H4 120.3 . . ?
C3 C4 C2 119.4(5) 2_656 . ?
C3 C4 H4 120.3 2_656 . ?
N3 C10 H10 126.0 . . ?
C9 C10 N3 108.1(5) . . ?
C9 C10 H10 126.0 . . ?
C2 C3 C4 120.8(5) . 2_656 ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 2_656 . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12A 109.3 2_655 . ?
C13 C12 H12B 109.3 2_655 . ?
C13 C12 C11 111.4(11) 2_655 . ?
C12 C11 H11 106.6 . . ?
C13 C11 C12 112.4(9) . . ?
C13 C11 H11 106.6 . . ?
O5 C11 C12 117.7(15) . . ?
O5 C11 H11 106.6 . . ?
O5 C11 C13 106.2(11) . . ?
C12 C13 H13A 109.2 2_655 . ?
C12 C13 H13B 109.2 2_655 . ?
C11 C13 C12 112.2(9) . 2_655 ?
C11 C13 H13A 109.2 . . ?
C11 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N1 C9 H9 125.8 . . ?
C10 C9 N1 108.3(5) . . ?
C10 C9 H9 125.8 . . ?
C14 O6 H6 116.1 . . ?
H17A C17 H17B 108.5 . . ?
C16 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C19 C17 H17A 110.3 . . ?
C19 C17 H17B 110.3 . . ?
C19 C17 C16 107.1(12) . . ?
C17 C16 H16A 106.4 . . ?
C17 C16 H16B 106.4 . . ?
H16A C16 H16B 106.4 . . ?
C14 C16 C17 123.9(12) . . ?
C14 C16 H16A 106.4 . . ?
C14 C16 H16B 106.4 . . ?
H15A C15 H15B 107.3 . . ?
C18 C15 H15A 108.1 . . ?
C18 C15 H15B 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C14 C15 H15B 108.1 . . ?
C14 C15 C18 116.8(12) . . ?
C15 C18 H18A 110.7 . . ?
C15 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C19 C18 C15 105.4(11) . . ?
C19 C18 H18A 110.7 . . ?
C19 C18 H18B 110.7 . . ?
C17 C19 H19A 105.7 . . ?
C17 C19 H19B 105.7 . . ?
C18 C19 C17 126.6(14) . . ?
C18 C19 H19A 105.7 . . ?
C18 C19 H19B 105.7 . . ?
H19A C19 H19B 106.1 . . ?
O6 C14 C15 118.0(12) . . ?
O6 C14 H14 96.2 . . ?
C16 C14 O6 124.8(13) . . ?
C16 C14 C15 113.8(12) . . ?
C16 C14 H14 96.2 . . ?
C15 C14 H14 96.2 . . ?
C11 O5 H5 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O4 C5 O3 -30.7(9) . . . . ?
Zn1 O4 C5 C6 151.0(4) . . . . ?
Zn1 O2 C1 O1 -69.7(10) . . . . ?
Zn1 O2 C1 C2 111.2(8) . . . . ?
Zn1 N1 N2 Zn2 -7.0(5) . . . . ?
Zn1 N1 N2 N3 177.8(3) . . . . ?
Zn1 N1 C9 C10 -177.4(5) . . . . ?
Zn2 O1 C1 O2 8.2(6) . . . . ?
Zn2 O1 C1 C2 -172.7(3) . . . . ?
Zn2 O3 C5 O4 -4.3(7) . . . . ?
Zn2 O3 C5 C6 174.1(3) . . . . ?
Zn2 N3 N2 Zn2 7.3(6) 2_766 . . . ?
Zn2 N3 N2 N1 -177.7(3) 2_766 . . . ?
Zn2 N3 C10 C9 177.7(5) 2_766 . . . ?
O1 C1 C2 C4 -7.6(8) . . . . ?
O1 C1 C2 C3 172.0(5) . . . . ?
O3 C5 C6 C8 -175.0(5) . . . . ?
O3 C5 C6 C7 5.3(8) . . . . ?
O4 C5 C6 C8 3.5(8) . . . . ?
O4 C5 C6 C7 -176.2(5) . . . . ?
O2 C1 C2 C4 171.5(5) . . . . ?
O2 C1 C2 C3 -8.9(8) . . . . ?
N3 C10 C9 N1 -0.3(8) . . . . ?
C8 C7 C6 C8 0.1(11) 2_665 . . . ?
C8 C7 C6 C5 179.8(6) 2_665 . . . ?
C1 C2 C4 C3 179.8(5) . . . 2_656 ?
C1 C2 C3 C4 -179.8(6) . . . 2_656 ?
C7 C8 C6 C5 -179.8(6) 2_665 . . . ?
C7 C8 C6 C7 -0.1(11) 2_665 . . . ?
N2 N3 C10 C9 0.3(7) . . . . ?
N2 N1 C9 C10 0.3(7) . . . . ?
C4 C2 C3 C4 -0.2(11) . . . 2_656 ?
C10 N3 N2 Zn2 -175.1(4) . . . . ?
C10 N3 N2 N1 -0.1(6) . . . . ?
C3 C2 C4 C3 0.2(10) . . . 2_656 ?
C12 C11 C13 C12 -53.5(14) . . . 2_655 ?
C13 C12 C11 C13 53.1(13) 2_655 . . . ?
C13 C12 C11 O5 176.9(10) 2_655 . . . ?
C9 N1 N2 Zn2 175.1(4) . . . . ?
C9 N1 N2 N3 -0.1(6) . . . . ?
C17 C16 C14 O6 -166.3(14) . . . . ?
C17 C16 C14 C15 35(2) . . . . ?
C16 C17 C19 C18 40(2) . . . . ?
C15 C18 C19 C17 -47(2) . . . . ?
C18 C15 C14 O6 157.9(13) . . . . ?
C18 C15 C14 C16 -42(2) . . . . ?
C19 C17 C16 C14 -31(2) . . . . ?
C14 C15 C18 C19 45(2) . . . . ?
O5 C11 C13 C12 176.5(13) . . . 2_655 ?

_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5282(19)
2 0.4718(19)

####################################################################### 
# 
# 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_FJU-31-Bu
_database_code_depnum_ccdc_archive 'CCDC 1442070'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-12-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '0.5(C40 H24 N12 O16 Zn6)'
_chemical_formula_sum            'C20 H12 N6 O8 Zn3'
_chemical_formula_weight         660.47
_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 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   12.1742(4)
_cell_length_b                   18.9858(5)
_cell_length_c                   9.1980(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.810(4)
_cell_angle_gamma                90
_cell_volume                     2012.46(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4889
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1970
_cell_measurement_theta_min      4.4680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9912
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.911
_diffrn_reflns_theta_min         4.488
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1888
_reflns_number_total             2083
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2083
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0445P)²+0.9935P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.02928(12) Uani 1 4 d S T P . .
Zn2 Zn 0.38367(3) 0.0000 0.31148(3) 0.03225(11) Uani 1 2 d S T P . .
O2 O 0.31199(14) 0.08656(8) 0.21823(18) 0.0545(4) Uani 1 1 d . . . . .
O1 O 0.39177(18) 0.07976(9) 0.03411(19) 0.0735(6) Uani 1 1 d . . . . .
N2 N 0.55573(16) 0.0000 0.3467(2) 0.0327(4) Uani 1 2 d S T P . .
N1 N 0.6392(2) 0.0000 0.4810(2) 0.0458(5) Uani 1 2 d S T P . .
N3 N 0.6001(2) 0.0000 0.2333(2) 0.0450(5) Uani 1 2 d S T P . .
C6 C 0.3155(3) 0.21344(13) -0.0715(3) 0.0655(7) Uani 1 1 d . . . . .
H6 H 0.3598 0.1890 -0.1203 0.079 Uiso 1 1 calc R . . . .
C5 C 0.2248(2) 0.21986(13) 0.1212(3) 0.0656(7) Uani 1 1 d . . . . .
H5 H 0.2075 0.1998 0.2035 0.079 Uiso 1 1 calc R . . . .
C4 C 0.29029(19) 0.18292(11) 0.0499(2) 0.0465(4) Uani 1 1 d . . . . .
C3 C 0.33518(18) 0.11054(10) 0.1033(2) 0.0456(4) Uani 1 1 d . . . . .
C1 C 0.7392(3) 0.0000 0.4516(4) 0.0952(18) Uani 1 2 d S T P . .
H1 H 0.8128 0.0000 0.5244 0.114 Uiso 1 2 calc RS T P . .
C2 C 0.7155(3) 0.0000 0.2979(4) 0.0959(18) Uani 1 2 d S T P . .
H2 H 0.7697 0.0000 0.2462 0.115 Uiso 1 2 calc RS T P . .


_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 2.0962(14) 6 ?
Zn1 O1 2.0962(14) 2_655 ?
Zn1 O1 2.0962(14) 5_655 ?
Zn1 O1 2.0962(14) . ?
Zn1 N3 2.099(2) . ?
Zn1 N3 2.099(2) 5_655 ?
Zn2 O2 1.9274(13) . ?
Zn2 O2 1.9275(13) 6 ?
Zn2 N2 2.0138(19) . ?
Zn2 N1 2.016(2) 5_656 ?
O2 C3 1.263(3) . ?
O1 C3 1.227(2) . ?
N2 N1 1.323(3) . ?
N2 N3 1.320(3) . ?
N1 Zn2 2.016(2) 5_656 ?
N1 C1 1.329(4) . ?
N3 C2 1.337(4) . ?
C6 C5 1.381(3) 7 ?
C6 C4 1.377(3) . ?
C5 C6 1.381(3) 7 ?
C5 C4 1.377(3) . ?
C4 C3 1.502(3) . ?
C1 C2 1.348(5) . ?

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 180.00(10) 6 2_655 ?
O1 Zn1 O1 92.50(12) 6 . ?
O1 Zn1 O1 87.50(12) 2_655 . ?
O1 Zn1 O1 92.50(12) 2_655 5_655 ?
O1 Zn1 O1 87.50(12) 6 5_655 ?
O1 Zn1 O1 180.0 5_655 . ?
O1 Zn1 N3 88.11(6) 2_655 . ?
O1 Zn1 N3 88.11(6) 6 5_655 ?
O1 Zn1 N3 91.89(6) 6 . ?
O1 Zn1 N3 88.12(6) 5_655 . ?
O1 Zn1 N3 88.11(6) . 5_655 ?
O1 Zn1 N3 91.89(6) 5_655 5_655 ?
O1 Zn1 N3 91.89(6) . . ?
O1 Zn1 N3 91.89(6) 2_655 5_655 ?
N3 Zn1 N3 180.00(7) . 5_655 ?
O2 Zn2 O2 117.00(10) . 6 ?
O2 Zn2 N2 111.70(5) 6 . ?
O2 Zn2 N2 111.70(5) . . ?
O2 Zn2 N1 103.91(5) . 5_656 ?
O2 Zn2 N1 103.91(6) 6 5_656 ?
N2 Zn2 N1 107.57(8) . 5_656 ?
C3 O2 Zn2 119.23(13) . . ?
C3 O1 Zn1 155.13(15) . . ?
N1 N2 Zn2 126.59(15) . . ?
N3 N2 Zn2 122.87(15) . . ?
N3 N2 N1 110.54(19) . . ?
N2 N1 Zn2 125.83(17) . 5_656 ?
N2 N1 C1 106.7(2) . . ?
C1 N1 Zn2 127.5(2) . 5_656 ?
N2 N3 Zn1 123.83(17) . . ?
N2 N3 C2 106.7(2) . . ?
C2 N3 Zn1 129.43(19) . . ?
C4 C6 C5 120.4(2) . 7 ?
C4 C5 C6 120.5(2) . 7 ?
C6 C4 C5 119.11(19) . . ?
C6 C4 C3 119.85(17) . . ?
C5 C4 C3 121.03(18) . . ?
O2 C3 C4 116.60(17) . . ?
O1 C3 O2 125.22(18) . . ?
O1 C3 C4 118.17(18) . . ?
N1 C1 C2 108.3(3) . . ?
N3 C2 C1 107.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C3 O2 -10.5(6) . . . . ?
Zn1 O1 C3 C4 168.8(3) . . . . ?
Zn1 N3 C2 C1 180.000(1) . . . . ?
Zn2 O2 C3 O1 7.7(3) . . . . ?
Zn2 O2 C3 C4 -171.59(14) . . . . ?
Zn2 N2 N1 Zn2 0.000(0) . . . 5_656 ?
Zn2 N2 N1 C1 180.000(1) . . . . ?
Zn2 N2 N3 Zn1 0.000(0) . . . . ?
Zn2 N2 N3 C2 180.000(0) . . . . ?
Zn2 N1 C1 C2 180.000(0) 5_656 . . . ?
N2 N1 C1 C2 0.000(1) . . . . ?
N2 N3 C2 C1 0.000(1) . . . . ?
N1 N2 N3 Zn1 180.000(0) . . . . ?
N1 N2 N3 C2 0.000(0) . . . . ?
N1 C1 C2 N3 0.000(0) . . . . ?
N3 N2 N1 Zn2 180.000(0) . . . 5_656 ?
N3 N2 N1 C1 0.000(0) . . . . ?
C6 C5 C4 C6 0.2(5) 7 . . . ?
C6 C5 C4 C3 179.6(3) 7 . . . ?
C6 C4 C3 O2 177.8(2) . . . . ?
C6 C4 C3 O1 -1.5(4) . . . . ?
C5 C6 C4 C5 -0.2(5) 7 . . . ?
C5 C6 C4 C3 -179.7(3) 7 . . . ?
C5 C4 C3 O2 -1.6(3) . . . . ?
C5 C4 C3 O1 179.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FJU-31
_database_code_depnum_ccdc_archive 'CCDC 1442071'
_audit_update_record             
;
2015-12-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;
_audit_creation_date             2015-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C10 H6 N3 O4 Zn1.5'
_chemical_formula_sum            'C10 H6 N3 O4 Zn1.50'
_chemical_formula_weight         330.23
_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 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.6854(5)
_cell_length_b                   19.7877(8)
_cell_length_c                   7.9849(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.775(7)
_cell_angle_gamma                90
_cell_volume                     1255.86(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.2880
_cell_measurement_theta_min      4.4250
_shelx_estimated_absorpt_T_max   0.700
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7142
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.997
_diffrn_reflns_theta_min         4.469
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -77.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
  2 omega -117.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  -77.0000 -180.0000 108

#__ type_ start__ end____ width___ exp.time_
  3 omega -101.00   -8.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1999  135.0000  -56.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -125.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega   94.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   30.00   91.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   90.0000 61

#__ type_ start__ end____ width___ exp.time_
  7 omega   81.00  178.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   45.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega   48.00  126.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615 -135.0000  146.0000 78

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   82.00  172.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615   45.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 11 omega   32.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -77.0000   30.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0818286000
_diffrn_orient_matrix_UB_12      0.0229067000
_diffrn_orient_matrix_UB_13      0.2012877000
_diffrn_orient_matrix_UB_21      -0.0594143000
_diffrn_orient_matrix_UB_22      0.0729129000
_diffrn_orient_matrix_UB_23      -0.0589394000
_diffrn_orient_matrix_UB_31      -0.1653852000
_diffrn_orient_matrix_UB_32      -0.0148486000
_diffrn_orient_matrix_UB_33      0.0211289000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1803
_reflns_number_total             2401
_reflns_odcompleteness_completeness 94.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.83
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0577P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1119
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C7(H7), C10(H10), C1(H1), C2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.5000 0.5000 0.0364(2) Uani 1 2 d S T P . .
Zn2 Zn 0.72176(6) 0.48055(2) 0.03582(8) 0.03655(18) Uani 1 1 d . . . . .
O1 O 1.0241(4) 0.54365(15) 0.2665(5) 0.0501(8) Uani 1 1 d . . . . .
O4 O 0.8116(4) 0.39021(14) 0.0772(4) 0.0438(7) Uani 1 1 d . . . . .
O3 O 1.0393(4) 0.59369(14) 0.6229(5) 0.0482(8) Uani 1 1 d . . . . .
O2 O 0.8098(4) 0.56845(15) 0.0041(5) 0.0513(8) Uani 1 1 d . . . . .
N1 N 0.7414(4) 0.52400(17) 0.3983(5) 0.0404(8) Uani 1 1 d . . . . .
N2 N 0.6361(4) 0.50825(17) 0.2294(5) 0.0363(7) Uani 1 1 d . . . . .
N3 N 0.5160(4) 0.46660(18) -0.1996(5) 0.0431(9) Uani 1 1 d . . . . .
C8 C 0.8419(5) 0.2484(2) 0.1436(6) 0.0411(10) Uani 1 1 d . . . . .
H8 H 0.7477 0.2621 0.0421 0.049 Uiso 1 1 calc R . . . .
C9 C 0.8789(5) 0.18053(19) 0.1754(6) 0.0413(10) Uani 1 1 d . . . . .
H9 H 0.8079 0.1487 0.0958 0.050 Uiso 1 1 calc R . . . .
C7 C 1.0873(5) 0.2751(2) 0.4138(6) 0.0439(11) Uani 1 1 d . . . . .
H7 H 1.1569 0.3070 0.4944 0.053 Uiso 1 1 calc R . . . .
C10 C 1.1251(5) 0.2072(2) 0.4439(6) 0.0446(11) Uani 1 1 d . . . . .
H10 H 1.2206 0.1937 0.5440 0.054 Uiso 1 1 calc R . . . .
C5 C 0.9038(5) 0.37001(19) 0.2377(6) 0.0359(9) Uani 1 1 d . . . . .
C3 C 0.9367(5) 0.5855(2) 0.1486(7) 0.0425(10) Uani 1 1 d . . . . .
C6 C 0.9456(5) 0.29607(19) 0.2633(6) 0.0378(9) Uani 1 1 d . . . . .
C4 C 0.9790(5) 0.65890(19) 0.1748(6) 0.0375(9) Uani 1 1 d . . . . .
C1 C 0.3405(5) 0.4414(3) -0.4769(7) 0.0535(12) Uani 1 1 d . . . . .
H1 H 0.2960 0.4244 -0.5956 0.064 Uiso 1 1 calc R . . . .
C2 C 0.5051(5) 0.4349(3) -0.3506(7) 0.0606(15) Uani 1 1 d . . . . .
H2 H 0.5917 0.4126 -0.3682 0.073 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 O1 2.141(4) . ?
Zn1 O1 2.141(4) 3_766 ?
Zn1 O3 2.061(3) . ?
Zn1 O3 2.061(3) 3_766 ?
Zn1 N1 2.112(3) . ?
Zn1 N1 2.112(3) 3_766 ?
Zn2 O4 1.925(3) . ?
Zn2 O2 1.957(3) . ?
Zn2 N2 2.042(4) . ?
Zn2 N3 2.024(3) . ?
O1 C3 1.253(5) . ?
O4 C5 1.271(5) . ?
O3 C5 1.247(5) 3_766 ?
O2 C3 1.278(6) . ?
N1 N2 1.326(5) . ?
N1 C1 1.316(6) 3_665 ?
N2 N3 1.340(5) 3_665 ?
N3 N2 1.340(5) 3_665 ?
N3 C2 1.328(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(5) . ?
C8 C6 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C4 1.395(6) 2_745 ?
C7 H7 0.9300 . ?
C7 C10 1.381(6) . ?
C7 C6 1.392(6) . ?
C10 H10 0.9300 . ?
C10 C4 1.392(6) 2_745 ?
C5 O3 1.247(5) 3_766 ?
C5 C6 1.501(5) . ?
C3 C4 1.493(5) . ?
C4 C9 1.395(6) 2_755 ?
C4 C10 1.392(6) 2_755 ?
C1 N1 1.316(6) 3_665 ?
C1 H1 0.9300 . ?
C1 C2 1.384(6) . ?
C2 H2 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 180.0 3_766 . ?
O3 Zn1 O1 89.78(13) 3_766 3_766 ?
O3 Zn1 O1 90.22(13) 3_766 . ?
O3 Zn1 O1 89.78(13) . . ?
O3 Zn1 O1 90.22(13) . 3_766 ?
O3 Zn1 O3 180.0 3_766 . ?
O3 Zn1 N1 94.17(12) . 3_766 ?
O3 Zn1 N1 85.83(12) 3_766 3_766 ?
O3 Zn1 N1 94.17(12) 3_766 . ?
O3 Zn1 N1 85.83(12) . . ?
N1 Zn1 O1 92.10(14) . . ?
N1 Zn1 O1 87.90(14) . 3_766 ?
N1 Zn1 O1 92.10(14) 3_766 3_766 ?
N1 Zn1 O1 87.90(14) 3_766 . ?
N1 Zn1 N1 180.00(7) . 3_766 ?
O4 Zn2 O2 134.02(14) . . ?
O4 Zn2 N2 111.44(14) . . ?
O4 Zn2 N3 100.25(13) . . ?
O2 Zn2 N2 98.05(15) . . ?
O2 Zn2 N3 104.22(15) . . ?
N3 Zn2 N2 106.56(14) . . ?
C3 O1 Zn1 132.7(3) . . ?
C5 O4 Zn2 120.8(3) . . ?
C5 O3 Zn1 150.8(3) 3_766 . ?
C3 O2 Zn2 110.9(3) . . ?
N2 N1 Zn1 121.9(3) . . ?
C1 N1 Zn1 129.0(3) 3_665 . ?
C1 N1 N2 108.9(3) 3_665 . ?
N1 N2 Zn2 121.4(3) . . ?
N1 N2 N3 108.6(4) . 3_665 ?
N3 N2 Zn2 126.8(3) 3_665 . ?
N2 N3 Zn2 123.5(3) 3_665 . ?
C2 N3 Zn2 128.4(3) . . ?
C2 N3 N2 108.1(3) . 3_665 ?
C9 C8 H8 120.1 . . ?
C9 C8 C6 119.8(4) . . ?
C6 C8 H8 120.1 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C4 121.1(4) . 2_745 ?
C4 C9 H9 119.5 2_745 . ?
C10 C7 H7 119.8 . . ?
C10 C7 C6 120.4(4) . . ?
C6 C7 H7 119.8 . . ?
C7 C10 H10 119.8 . . ?
C7 C10 C4 120.4(4) . 2_745 ?
C4 C10 H10 119.8 2_745 . ?
O4 C5 C6 117.6(3) . . ?
O3 C5 O4 125.5(4) 3_766 . ?
O3 C5 C6 116.9(4) 3_766 . ?
O1 C3 O2 123.0(4) . . ?
O1 C3 C4 119.8(4) . . ?
O2 C3 C4 117.2(4) . . ?
C8 C6 C7 119.7(4) . . ?
C8 C6 C5 121.0(3) . . ?
C7 C6 C5 119.3(3) . . ?
C9 C4 C3 120.1(4) 2_755 . ?
C10 C4 C9 118.7(4) 2_755 2_755 ?
C10 C4 C3 121.2(4) 2_755 . ?
N1 C1 H1 126.3 3_665 . ?
N1 C1 C2 107.4(4) 3_665 . ?
C2 C1 H1 126.3 . . ?
N3 C2 C1 107.0(4) . . ?
N3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C3 O2 -86.2(6) . . . . ?
Zn1 O1 C3 C4 93.5(5) . . . . ?
Zn1 N1 N2 Zn2 -14.9(4) . . . . ?
Zn1 N1 N2 N3 -176.1(3) . . . 3_665 ?
Zn2 O4 C5 O3 -8.6(6) . . . 3_766 ?
Zn2 O4 C5 C6 170.2(3) . . . . ?
Zn2 O2 C3 O1 21.6(6) . . . . ?
Zn2 O2 C3 C4 -158.1(3) . . . . ?
Zn2 N3 C2 C1 -177.2(4) . . . . ?
O1 C3 C4 C9 3.7(7) . . . 2_755 ?
O1 C3 C4 C10 -173.5(5) . . . 2_755 ?
O4 C5 C6 C8 -24.7(7) . . . . ?
O4 C5 C6 C7 157.8(4) . . . . ?
O3 C5 C6 C8 154.2(5) 3_766 . . . ?
O3 C5 C6 C7 -23.4(6) 3_766 . . . ?
O2 C3 C4 C9 -176.6(5) . . . 2_755 ?
O2 C3 C4 C10 6.1(7) . . . 2_755 ?
N1 C1 C2 N3 -0.4(7) 3_665 . . . ?
N2 N3 C2 C1 0.3(6) 3_665 . . . ?
C9 C8 C6 C7 0.7(7) . . . . ?
C9 C8 C6 C5 -176.8(4) . . . . ?
C10 C7 C6 C8 0.1(8) . . . . ?
C10 C7 C6 C5 177.7(4) . . . . ?
C6 C8 C9 C4 -1.0(8) . . . 2_745 ?
C6 C7 C10 C4 -0.7(8) . . . 2_745 ?
C1 N1 N2 Zn2 161.2(3) 3_665 . . . ?
C1 N1 N2 N3 0.1(5) 3_665 . . 3_665 ?

_olex2_date_sample_data_collection 2015-06-23
_olex2_submission_special_instructions 'No special instructions were received'
