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

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

data_added_by_encifer
_database_code_depnum_ccdc_archive 'CCDC 1427205'
_audit_update_record             
;
2015-09-24 deposited with the CCDC.
2015-10-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_added_by_encifer    
;
PROBLEM: Short Inter D...A Contact  N1     ..  N1      ..       2.58 Ang.
RESPONSE: This is not a donor acceptor contact. Both atoms are donors and part of the same molecule (dabco).
;
_vrf_PLAT043_added_by_encifer    
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..       6.03 Check
RESPONSE: The six H atoms from the dabco moieties have not been included in the structural model due to the fourfold disorder of the dabco ligand. The discrepancy between the calculated and reported molecular weight originated from this missing H atoms.
;
_vrf_PLAT201_added_by_encifer    
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          4 Report
RESPONSE: Due to large thermal displacement parameters the carbon atoms of the flexible C5 chain have been refined isotropically.
;
_vrf_PLAT220_added_by_encifer    
;
PROBLEM: Large Non-Solvent  C     Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: Thermal motion of the pentoxy side chain results in large displcement parameters.
;
_vrf_PLAT222_added_by_encifer    
;
PROBLEM: Large Non-Solvent  H     Uiso(max)/Uiso(min) ...        8.6 Ratio
RESPONSE: Thermal motion of the pentoxy side chain results in large displcement parameters.
;

# Added during the CSD deposition process: Thursday 24th of September 2015 12:57:54 PM
# end Validation Reply Form

_audit_creation_date             2015-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        DPe-DMOF(Zn)
_chemical_formula_moiety         'C21 H30 N O6 Zn'
_chemical_formula_sum            'C21 H30 N O6 Zn'
_chemical_formula_weight         457.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H30 N O6 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           126
_space_group_name_H-M_alt        'P 4/n n c'
_space_group_name_Hall           '-P 4a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y, -z+1/2'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y, z-1/2'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   15.43134(14)
_cell_length_b                   15.43134(14)
_cell_length_c                   19.2746(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4589.80(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5254
_cell_measurement_temperature    300(3)
_cell_measurement_theta_max      35.8440
_cell_measurement_theta_min      2.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.3824
_exptl_crystal_size_mid          0.1986
_exptl_crystal_size_min          0.1555
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25509
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   77.00   0.5000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       -0.5469   77.0000  -60.0000 190

#__ type_ start__ end____ width___ exp.time_
  2 omega    5.00   34.00   0.5000   11.2500
omega____ theta____ kappa____ phi______ frames
    -       -0.5469   77.0000 -180.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00  126.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       45.5850   77.0000 -150.0000 226

#__ type_ start__ end____ width___ exp.time_
  4 omega   80.00  114.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       45.5850   77.0000  -60.0000 68

#__ type_ start__ end____ width___ exp.time_
  5 omega   73.00  105.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -       45.5850   77.0000  120.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega  -60.00   34.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -46.6788   77.0000 -150.0000 188

#__ type_ start__ end____ width___ exp.time_
  7 omega  -76.00  -51.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -46.6788   77.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega  -74.00  -24.00   0.5000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      -46.6788   77.0000  -60.0000 100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0048749000
_diffrn_orient_matrix_UB_12      -0.0141814000
_diffrn_orient_matrix_UB_13      0.0347838000
_diffrn_orient_matrix_UB_21      -0.0013890000
_diffrn_orient_matrix_UB_22      -0.0437236000
_diffrn_orient_matrix_UB_23      -0.0113024000
_diffrn_orient_matrix_UB_31      0.0456868000
_diffrn_orient_matrix_UB_32      0.0001977000
_diffrn_orient_matrix_UB_33      -0.0040427000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1604
_reflns_number_total             2788
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     36.23
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.129
_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)+(0.0986P)²+7.1383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2213
_refine_special_details          
;
Most non-hydrogen atoms have been refined anisotropically, except for the five carbon atoms of the pentoxy chain, which have been refined isotropically due to their increased thermal motion (T = 300 K). The bond distances along the C5 chain have been restrained using the DFIX instruction and the bond angle between the last three atoms in the pentoxy chain has been restrained using the DANG instruction of SHELXL. The first atom in the C5 chain is disordered over two positions with 50% occupancy each.
Hydrogen atoms have not been included at the dabco moieties due to fourfold rotational disorder. The carbon atoms of the dabco moieties have been restrained to almost isotropic atomic displacement parameters using the ISOR restraint of SHELXL.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C5A = O3-C5B
 1.36 with sigma of 0.01
 C6-C5A = C6-C5B = C7-C6 = C8-C7 = C8-C9
 1.54 with sigma of 0.01
 C7-C9
 2.6 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C5A(0.5) H5AA(0.5) H5AB(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5)
 H6AA(0.5) H6AB(0.5) H6BC(0.5) H6BD(0.5) C10(0.25) C11(0.25) C12(0.25)
 C13(0.25) C14(0.25) C15(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C5A(H5AA,H5AB), C5B(H5BA,H5BB), C6(H6AA,H6AB), C6(H6BC,H6BD), C7(H7A,H7B),
 C8(H8A,H8B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_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
Zn1 Zn 0.2500 0.2500 0.57622(3) 0.0248(3) Uani 1 4 d S T P . .
Zn2 Zn 0.2500 0.2500 0.42462(3) 0.0241(3) Uani 1 4 d S T P . .
O1 O 0.3336(2) 0.34843(19) 0.55765(16) 0.0527(8) Uani 1 1 d . . . . .
O2 O 0.34011(19) 0.34362(19) 0.44226(16) 0.0510(8) Uani 1 1 d . . . . .
O3 O 0.3625(3) 0.5252(3) 0.5886(2) 0.1066(17) Uani 1 1 d D . . . .
N1 N 0.2500 0.2500 0.6831(3) 0.0268(12) Uani 1 4 d S T P . .
N2 N 0.2500 0.2500 0.3171(3) 0.0296(13) Uani 1 4 d S T P . .
C1 C 0.3617(2) 0.3727(2) 0.50008(17) 0.0350(8) Uani 1 1 d . . . . .
C2 C 0.4312(2) 0.4415(2) 0.50038(17) 0.0372(8) Uani 1 1 d . . . . .
C3 C 0.5018(3) 0.4293(3) 0.4572(2) 0.0511(11) Uani 1 1 d . . . . .
H3 H 0.5031 0.3813 0.4279 0.061 Uiso 1 1 calc R . . . .
C4 C 0.4294(3) 0.5130(3) 0.5435(2) 0.0522(11) Uani 1 1 d . . . . .
C5A C 0.2848(7) 0.5549(10) 0.5675(6) 0.111(5) Uiso 0.5 1 d D . . A 1
H5AA H 0.2512 0.5089 0.5461 0.133 Uiso 0.5 1 calc R . . A 1
H5AB H 0.2916 0.6018 0.5345 0.133 Uiso 0.5 1 calc R . . A 1
C5B C 0.3340(8) 0.6052(7) 0.6065(9) 0.123(5) Uiso 0.5 1 d D . . A 2
H5BA H 0.3324 0.6434 0.5666 0.148 Uiso 0.5 1 calc R . . A 2
H5BB H 0.3708 0.6307 0.6419 0.148 Uiso 0.5 1 calc R . . A 2
C6 C 0.2399(7) 0.5877(8) 0.6354(7) 0.214(5) Uiso 1 1 d D . . . .
H6AA H 0.2260 0.5400 0.6662 0.257 Uiso 0.5 1 calc R . . A 1
H6AB H 0.2760 0.6291 0.6598 0.257 Uiso 0.5 1 calc R . . A 1
H6BC H 0.2306 0.5257 0.6319 0.257 Uiso 0.5 1 calc R . . A 2
H6BD H 0.2417 0.6011 0.6846 0.257 Uiso 0.5 1 calc R . . A 2
C7 C 0.1611(10) 0.6289(12) 0.6083(9) 0.305(9) Uiso 1 1 d D . . . .
H7A H 0.1329 0.5902 0.5757 0.366 Uiso 1 1 calc R . . . .
H7B H 0.1763 0.6817 0.5839 0.366 Uiso 1 1 calc R . . . .
C8 C 0.0977(14) 0.6504(12) 0.6692(10) 0.364(12) Uiso 1 1 d D . . . .
H8A H 0.1265 0.6896 0.7012 0.437 Uiso 1 1 calc R . . . .
H8B H 0.0475 0.6802 0.6507 0.437 Uiso 1 1 calc R . . . .
C9 C 0.0676(12) 0.5706(14) 0.7090(10) 0.348(12) Uiso 1 1 d D . . . .
H9A H 0.0686 0.5211 0.6788 0.523 Uiso 1 1 calc GR . . . .
H9B H 0.0096 0.5797 0.7255 0.523 Uiso 1 1 calc GR . . . .
H9C H 0.1055 0.5607 0.7476 0.523 Uiso 1 1 calc GR . . . .
C10 C 0.317(3) 0.317(3) 0.7101(10) 0.036(5) Uani 0.25 1 d . U . B 2
C11 C 0.274(4) 0.3374(14) 0.7106(9) 0.034(4) Uani 0.25 1 d . U . B 1
C12 C 0.3382(16) 0.274(4) 0.7075(10) 0.037(5) Uani 0.25 1 d . U . B 1
C13 C 0.331(2) 0.208(3) 0.2900(9) 0.032(4) Uani 0.25 1 d . U . C 1
C14 C 0.3414(12) 0.256(4) 0.2905(8) 0.029(4) Uani 0.25 1 d . U . C 2
C15 C 0.326(2) 0.302(3) 0.2914(10) 0.037(5) Uani 0.25 1 d . U . C 1


_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 Zn2 2.9221(9) . ?
Zn1 O1 2.025(3) . ?
Zn1 O1 2.025(3) 4 ?
Zn1 O1 2.025(3) 3 ?
Zn1 O1 2.025(3) 2 ?
Zn1 N1 2.059(5) . ?
Zn2 O2 2.034(3) 2 ?
Zn2 O2 2.034(3) 4 ?
Zn2 O2 2.034(3) 3 ?
Zn2 O2 2.034(3) . ?
Zn2 N2 2.073(6) . ?
O1 C1 1.248(4) . ?
O2 C1 1.246(4) . ?
O3 C4 1.363(5) . ?
O3 C5A 1.346(8) . ?
O3 C5B 1.356(9) . ?
N1 C10 1.55(2) 3 ?
N1 C10 1.55(2) 2 ?
N1 C10 1.55(2) . ?
N1 C10 1.55(2) 4 ?
N1 C11 1.497(19) 3 ?
N1 C11 1.497(19) 4 ?
N1 C11 1.497(19) 2 ?
N1 C11 1.497(19) . ?
N1 C12 1.49(2) 3 ?
N1 C12 1.49(2) 2 ?
N1 C12 1.49(2) . ?
N1 C12 1.49(2) 4 ?
N2 C13 1.498(19) 3 ?
N2 C13 1.498(19) . ?
N2 C13 1.498(19) 4 ?
N2 C13 1.498(19) 2 ?
N2 C14 1.503(17) . ?
N2 C14 1.503(17) 2 ?
N2 C14 1.503(17) 3 ?
N2 C14 1.503(17) 4 ?
N2 C15 1.50(2) 2 ?
N2 C15 1.50(2) 4 ?
N2 C15 1.50(2) . ?
N2 C15 1.50(2) 3 ?
C1 C2 1.510(5) . ?
C2 C3 1.384(5) . ?
C2 C4 1.382(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(5) 9_666 ?
C4 C3 1.386(5) 9_666 ?
C5A H5AA 0.9700 . ?
C5A H5AB 0.9700 . ?
C5A C6 1.564(9) . ?
C5B H5BA 0.9700 . ?
C5B H5BB 0.9700 . ?
C5B C6 1.580(9) . ?
C6 H6AA 0.9700 . ?
C6 H6AB 0.9700 . ?
C6 H6BC 0.9700 . ?
C6 H6BD 0.9700 . ?
C6 C7 1.468(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.565(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C10 1.54(4) 7_556 ?
C11 C12 1.58(2) 7_556 ?
C11 C12 0.74(2) 2 ?
C12 C11 1.58(2) 7_556 ?
C13 C15 0.70(2) 4 ?
C13 C15 1.58(3) 5 ?
C14 C14 1.57(3) 5 ?
C15 C13 1.58(3) 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 Zn2 79.82(9) . . ?
O1 Zn1 Zn2 79.82(9) 3 . ?
O1 Zn1 Zn2 79.82(9) 4 . ?
O1 Zn1 Zn2 79.82(9) 2 . ?
O1 Zn1 O1 88.21(3) 2 . ?
O1 Zn1 O1 159.64(18) 3 . ?
O1 Zn1 O1 88.21(3) 4 . ?
O1 Zn1 O1 88.21(3) 3 4 ?
O1 Zn1 O1 88.21(3) 3 2 ?
O1 Zn1 O1 159.64(18) 4 2 ?
O1 Zn1 N1 100.18(9) 2 . ?
O1 Zn1 N1 100.18(9) 3 . ?
O1 Zn1 N1 100.18(9) . . ?
O1 Zn1 N1 100.18(9) 4 . ?
N1 Zn1 Zn2 180.0 . . ?
O2 Zn2 Zn1 80.38(9) 4 . ?
O2 Zn2 Zn1 80.38(9) 3 . ?
O2 Zn2 Zn1 80.38(9) 2 . ?
O2 Zn2 Zn1 80.38(9) . . ?
O2 Zn2 O2 88.40(3) . 4 ?
O2 Zn2 O2 160.75(18) 4 2 ?
O2 Zn2 O2 88.40(3) 3 2 ?
O2 Zn2 O2 160.75(18) . 3 ?
O2 Zn2 O2 88.40(3) 3 4 ?
O2 Zn2 O2 88.40(3) . 2 ?
O2 Zn2 N2 99.62(9) 2 . ?
O2 Zn2 N2 99.62(9) 3 . ?
O2 Zn2 N2 99.62(9) 4 . ?
O2 Zn2 N2 99.62(9) . . ?
N2 Zn2 Zn1 180.0 . . ?
C1 O1 Zn1 127.1(3) . . ?
C1 O2 Zn2 126.0(3) . . ?
C5A O3 C4 121.9(7) . . ?
C5B O3 C4 122.2(7) . . ?
C10 N1 C10 83.5(5) . 4 ?
C10 N1 C10 140.8(15) . 3 ?
C10 N1 C10 83.5(5) 2 3 ?
C10 N1 C10 83.5(5) 4 3 ?
C10 N1 C10 140.8(15) 2 4 ?
C10 N1 C10 83.5(5) . 2 ?
C11 N1 C11 138.5(15) 3 . ?
C11 N1 C11 82.8(5) 3 4 ?
C11 N1 C11 82.8(5) . 2 ?
C11 N1 C11 82.8(5) . 4 ?
C11 N1 C11 82.8(5) 3 2 ?
C11 N1 C11 138.5(15) 4 2 ?
C12 N1 C11 109.8(9) 3 . ?
C12 N1 C11 55.6(10) 3 3 ?
C12 N1 C11 55.6(10) . . ?
C12 N1 C11 109.8(9) 4 2 ?
C12 N1 C11 130.6(9) . 2 ?
C12 N1 C11 28.9(9) 4 3 ?
C12 N1 C11 109.8(9) 2 4 ?
C12 N1 C11 130.6(9) 4 . ?
C12 N1 C11 130.6(9) 2 3 ?
C12 N1 C11 28.9(9) 3 2 ?
C12 N1 C11 55.6(10) 4 4 ?
C12 N1 C11 109.8(9) . 3 ?
C12 N1 C11 130.6(9) 3 4 ?
C12 N1 C11 55.6(10) 2 2 ?
C12 N1 C11 28.9(9) . 4 ?
C12 N1 C11 28.9(9) 2 . ?
C12 N1 C12 143.0(15) 2 4 ?
C12 N1 C12 84.2(5) 2 3 ?
C12 N1 C12 143.0(15) . 3 ?
C12 N1 C12 84.2(5) . 2 ?
C12 N1 C12 84.2(5) 4 3 ?
C12 N1 C12 84.2(5) . 4 ?
C13 N2 C13 83.1(5) 3 2 ?
C13 N2 C13 139.3(14) 3 . ?
C13 N2 C13 139.3(14) 4 2 ?
C13 N2 C13 83.1(5) 2 . ?
C13 N2 C13 83.1(5) 4 . ?
C13 N2 C13 83.1(5) 3 4 ?
C13 N2 C15 108.0(9) 4 2 ?
C13 N2 C15 57.4(9) . . ?
C13 N2 C15 108.0(9) 3 . ?
C13 N2 C15 131.5(9) . 2 ?
C13 N2 C15 26.9(9) . 4 ?
C13 N2 C15 108.0(9) . 3 ?
C13 N2 C15 131.5(9) 3 4 ?
C13 N2 C15 26.9(9) 4 3 ?
C13 N2 C15 26.9(9) 3 2 ?
C13 N2 C15 131.5(9) 4 . ?
C13 N2 C15 57.4(9) 3 3 ?
C13 N2 C15 57.4(9) 2 2 ?
C13 N2 C15 131.5(9) 2 3 ?
C13 N2 C15 57.4(9) 4 4 ?
C13 N2 C15 26.9(9) 2 . ?
C13 N2 C15 108.0(9) 2 4 ?
C14 N2 C14 83.3(4) 2 3 ?
C14 N2 C14 83.3(4) . 2 ?
C14 N2 C14 140.1(13) 4 2 ?
C14 N2 C14 140.1(13) . 3 ?
C14 N2 C14 83.3(4) 4 3 ?
C14 N2 C14 83.3(4) 4 . ?
C15 N2 C15 83.8(5) . 4 ?
C15 N2 C15 141.5(16) 3 . ?
C15 N2 C15 83.8(5) . 2 ?
C15 N2 C15 83.8(5) 3 4 ?
C15 N2 C15 83.8(5) 3 2 ?
C15 N2 C15 141.5(16) 4 2 ?
O1 C1 C2 117.0(3) . . ?
O2 C1 O1 126.5(4) . . ?
O2 C1 C2 116.5(3) . . ?
C3 C2 C1 117.5(3) . . ?
C4 C2 C1 123.3(3) . . ?
C4 C2 C3 119.2(4) . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(4) . 9_666 ?
C4 C3 H3 119.3 9_666 . ?
O3 C4 C2 120.6(4) . . ?
O3 C4 C3 119.8(4) . 9_666 ?
C2 C4 C3 119.5(3) . 9_666 ?
O3 C5A H5AA 110.8 . . ?
O3 C5A H5AB 110.8 . . ?
O3 C5A C6 104.6(9) . . ?
H5AA C5A H5AB 108.9 . . ?
C6 C5A H5AA 110.8 . . ?
C6 C5A H5AB 110.8 . . ?
O3 C5B H5BA 111.1 . . ?
O3 C5B H5BB 111.1 . . ?
O3 C5B C6 103.4(9) . . ?
H5BA C5B H5BB 109.1 . . ?
C6 C5B H5BA 111.1 . . ?
C6 C5B H5BB 111.1 . . ?
C5A C6 H6AA 111.4 . . ?
C5A C6 H6AB 111.4 . . ?
C5B C6 H6BC 106.3 . . ?
C5B C6 H6BD 106.3 . . ?
H6AA C6 H6AB 109.2 . . ?
H6BC C6 H6BD 106.4 . . ?
C7 C6 C5A 102.1(12) . . ?
C7 C6 C5B 124.2(13) . . ?
C7 C6 H6AA 111.4 . . ?
C7 C6 H6AB 111.4 . . ?
C7 C6 H6BC 106.3 . . ?
C7 C6 H6BD 106.3 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 110.0(14) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8A 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.4(9) . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C10 N1 109.6(7) 7_556 . ?
N1 C11 C12 111.1(15) . 7_556 ?
C12 C11 N1 75(2) 2 . ?
C12 C11 C12 94(5) 2 7_556 ?
N1 C12 C11 108.2(15) . 7_556 ?
N2 C13 C15 110.2(17) . 5 ?
C15 C13 N2 77(3) 4 . ?
C15 C13 C15 86(5) 4 5 ?
N2 C14 C14 109.4(9) . 5 ?
N2 C15 C13 108.4(18) . 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 C1 O2 4.0(6) . . . . ?
Zn1 O1 C1 C2 -173.4(2) . . . . ?
Zn2 O2 C1 O1 1.8(6) . . . . ?
Zn2 O2 C1 C2 179.2(2) . . . . ?
O1 C1 C2 C3 134.9(4) . . . . ?
O1 C1 C2 C4 -42.2(5) . . . . ?
O2 C1 C2 C3 -42.8(5) . . . . ?
O2 C1 C2 C4 140.1(4) . . . . ?
O3 C5A C6 C7 173.1(12) . . . . ?
O3 C5B C6 C7 -123.3(16) . . . . ?
C1 C2 C3 C4 -176.9(4) . . . 9_666 ?
C1 C2 C4 O3 -0.4(7) . . . . ?
C1 C2 C4 C3 176.7(4) . . . 9_666 ?
C3 C2 C4 O3 -177.4(5) . . . . ?
C3 C2 C4 C3 -0.3(7) . . . 9_666 ?
C4 O3 C5A C6 -161.8(7) . . . . ?
C4 O3 C5B C6 160.3(8) . . . . ?
C4 C2 C3 C4 0.3(7) . . . 9_666 ?
C5A O3 C4 C2 -77.3(10) . . . . ?
C5A O3 C4 C3 105.6(9) . . . 9_666 ?
C5A C6 C7 C8 169.0(13) . . . . ?
C5B O3 C4 C2 -147.9(9) . . . . ?
C5B O3 C4 C3 35.0(11) . . . 9_666 ?
C5B C6 C7 C8 -141.8(12) . . . . ?
C6 C7 C8 C9 -61(2) . . . . ?
C10 N1 C10 C10 0(5) 3 . . 7_556 ?
C10 N1 C10 C10 72(5) 2 . . 7_556 ?
C10 N1 C10 C10 -71(5) 4 . . 7_556 ?
C11 N1 C11 C12 -89(2) 3 . . 2 ?
C11 N1 C11 C12 -71(5) 4 . . 7_556 ?
C11 N1 C11 C12 -159.6(19) 4 . . 2 ?
C11 N1 C11 C12 70(5) 2 . . 7_556 ?
C11 N1 C11 C12 0(5) 3 . . 7_556 ?
C11 N1 C11 C12 -19(3) 2 . . 2 ?
C11 N1 C12 C11 38(5) 2 . . 7_556 ?
C11 N1 C12 C11 -81(6) 4 . . 7_556 ?
C11 N1 C12 C11 -59(5) 3 . . 7_556 ?
C11 N1 C12 C11 77(5) . . . 7_556 ?
C12 N1 C11 C12 -28.9(19) 3 . . 2 ?
C12 N1 C11 C12 -40(5) 4 . . 7_556 ?
C12 N1 C11 C12 -129(3) 4 . . 2 ?
C12 N1 C11 C12 -170(3) . . . 2 ?
C12 N1 C11 C12 89(6) 2 . . 7_556 ?
C12 N1 C11 C12 60(5) 3 . . 7_556 ?
C12 N1 C11 C12 -82(5) . . . 7_556 ?
C12 N1 C12 C11 72(5) 2 . . 7_556 ?
C12 N1 C12 C11 -73(5) 4 . . 7_556 ?
C12 N1 C12 C11 0(5) 3 . . 7_556 ?
C13 N2 C13 C15 -7(5) 3 . . 5 ?
C13 N2 C13 C15 64(5) 4 . . 5 ?
C13 N2 C13 C15 -78(5) 2 . . 5 ?
C13 N2 C13 C15 -158(2) 2 . . 4 ?
C13 N2 C13 C15 -16(3) 4 . . 4 ?
C13 N2 C13 C15 -87(3) 3 . . 4 ?
C13 N2 C15 C13 -67(5) 3 . . 5 ?
C13 N2 C15 C13 -89(5) 2 . . 5 ?
C13 N2 C15 C13 30(5) 4 . . 5 ?
C13 N2 C15 C13 71(5) . . . 5 ?
C14 N2 C14 C14 -78(4) 2 . . 5 ?
C14 N2 C14 C14 -7(5) 3 . . 5 ?
C14 N2 C14 C14 65(5) 4 . . 5 ?
C15 N2 C13 C15 -124(3) 2 . . 4 ?
C15 N2 C13 C15 81(5) 4 . . 5 ?
C15 N2 C13 C15 54(4) 3 . . 5 ?
C15 N2 C13 C15 -86(5) . . . 5 ?
C15 N2 C13 C15 -27(2) 3 . . 4 ?
C15 N2 C13 C15 -44(5) 2 . . 5 ?
C15 N2 C13 C15 -167(4) . . . 4 ?
C15 N2 C15 C13 -7(4) 3 . . 5 ?
C15 N2 C15 C13 65(4) 4 . . 5 ?
C15 N2 C15 C13 -78(5) 2 . . 5 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
21 0 4 0.1977 21.4834 0.1984 4.2614 0.2501 -0.0867 0.9643
0 -1 -27 0.0644 0.1814 -0.5819 -27.1657 -0.9358 0.3322 0.1180
-22 0 0 0.1752 -21.7528 -0.1151 -0.3170 -0.1154 0.0388 -0.9926
0 1 27 0.0909 -0.1615 0.5820 27.1659 0.9359 -0.3323 -0.1171
15 15 -3 0.1055 15.1455 15.4747 -2.5921 -0.2358 -0.6683 0.7055
-1 -22 1 0.1067 -1.3585 -21.6995 0.9284 0.3334 0.9402 -0.0701
-14 17 1 0.0907 -14.0521 16.5771 1.3451 -0.2568 -0.7205 -0.6442
17 -13 -2 0.2112 16.9822 -12.9820 -1.9969 0.1974 0.5666 0.7814
1 22 -1 0.1034 0.9947 21.9702 -0.9985 -0.3414 -0.9507 0.0538
15 15 -3 0.0950 14.9794 14.9799 -2.9954 -0.2436 -0.6419 0.6994
-1 -22 1 0.0952 -0.9947 -21.9702 0.9985 0.3414 0.9507 -0.0538
-20 -8 3 0.1775 -19.9747 -7.9895 2.9953 0.1201 0.3432 -0.9263

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'solvothermal reaction'
