# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NO2-DMOF
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            NO2-DMOF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N4 O12 Zn2'
_chemical_formula_sum            'C22 H18 N4 O12 Zn2'
_chemical_formula_weight         661.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H18 N4 O12 Zn2'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x, -y+1/2, -z'
4 '-x+1/2, y, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x, y-1/2, z'
8 'x-1/2, -y, z'

_cell_length_a                   16.2647(5)
_cell_length_b                   14.5206(5)
_cell_length_c                   9.6475(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2278.50(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2472
_cell_measurement_temperature    270
_cell_measurement_theta_max      70.2080
_cell_measurement_theta_min      4.5770
_exptl_absorpt_coefficient_mu    1.660
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90061
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6716
_diffrn_reflns_theta_full        70.37
_diffrn_reflns_theta_max         70.37
_diffrn_reflns_theta_min         4.58
_diffrn_ambient_temperature      270.0
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -68.00  -38.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -10.00   20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   30.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   70.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 37

#__ type_ start__ end____ width___ exp.time_
  4 omega  -76.00   -3.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   57.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   90.00  120.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  6 omega   88.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   88.0000  122.0000 36

#__ type_ start__ end____ width___ exp.time_
  7 omega -130.00 -104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -88.0000    6.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega -146.00 -109.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000 -111.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
  9 omega   35.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 10 omega   37.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
 11 omega   35.00   65.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   60.0000 33

#__ type_ start__ end____ width___ exp.time_
 13 omega   39.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 29

#__ type_ start__ end____ width___ exp.time_
 14 omega   38.00  115.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
 15 omega   72.00   98.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega  126.00  152.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 17 omega   40.00   66.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   56.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000   30.0000 62

#__ type_ start__ end____ width___ exp.time_
 19 omega   37.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 20 omega  111.00  137.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   46.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 22 omega   50.00   84.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000    0.0000 34
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0871799000
_diffrn_orient_matrix_UB_12      0.0415074000
_diffrn_orient_matrix_UB_13      0.0008430000
_diffrn_orient_matrix_UB_21      -0.0330513000
_diffrn_orient_matrix_UB_22      0.0863896000
_diffrn_orient_matrix_UB_23      0.0741185000
_diffrn_orient_matrix_UB_31      0.0168605000
_diffrn_orient_matrix_UB_32      -0.0454578000
_diffrn_orient_matrix_UB_33      0.1414128000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1641
_reflns_number_total             2178
_reflns_odcompleteness_completeness 86.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2178
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.173
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1211P)²+1.7605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2116
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N2-O4 = N2-O3
 1.22 with sigma of 0.01
 C3-N2
 1.47 with sigma of 0.01
 O3-O4
 2.1 with sigma of 0.01
 N1-C7 \\sim N1-C8 \\sim N1-C5 \\sim N1-C9 \\sim N1-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uiso(O4) = Uiso(O3)
4. Others
 Fixed Sof: C7(0.3) H7A(0.3) H7B(0.3) C8(0.3) H8A(0.3) H8B(0.3) C5(0.3)
 H5A(0.3) H5B(0.3) C9(0.3) H9A(0.3) H9B(0.3) C6(0.3) H6A(0.3) H6B(0.3) N2(0.5)
 O4(0.5) O3(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C5(H5A,H5B), C9(H9A,H9B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7500 0.2500 0.34566(6) 0.0260(3) Uani 1 2 d S . .
O1 O 0.65564(18) 0.3384(2) 0.3861(3) 0.0553(8) Uani 1 1 d . . .
O2 O 0.67007(19) 0.1445(2) 0.3860(3) 0.0534(8) Uani 1 1 d . . .
C3 C 0.5520(3) 0.4954(3) 0.6124(5) 0.0612(12) Uani 1 1 d D . .
C1 C 0.6377(2) 0.3721(3) 0.5006(3) 0.0383(9) Uani 1 1 d . . .
C4 C 0.4860(3) 0.5562(3) 0.6128(4) 0.0631(13) Uani 1 1 d . . .
H4 H 0.4772 0.5939 0.6893 0.076 Uiso 1 1 calc R . .
N1 N 0.7500 0.2500 0.1344(5) 0.0278(9) Uani 1 2 d SD . .
C2 C 0.5670(2) 0.4389(3) 0.5006(3) 0.0417(9) Uani 1 1 d . . .
C7 C 0.6673(7) 0.2774(15) 0.0786(11) 0.037(3) Uani 0.30 1 d PDU . 3
H7A H 0.6530 0.3381 0.1128 0.044 Uiso 0.30 1 calc PR . 3
H7B H 0.6260 0.2343 0.1112 0.044 Uiso 0.30 1 calc PR . 3
C8 C 0.7005(12) 0.3277(12) 0.0784(12) 0.042(3) Uani 0.30 1 d PDU . 2
H8A H 0.7235 0.3854 0.1110 0.051 Uiso 0.30 1 calc PR . 2
H8B H 0.6447 0.3232 0.1135 0.051 Uiso 0.30 1 calc PR . 2
C5 C 0.6983(11) 0.1717(11) 0.0791(11) 0.038(3) Uani 0.30 1 d PDU . 2
H5A H 0.6421 0.1784 0.1110 0.045 Uiso 0.30 1 calc PR . 2
H5B H 0.7194 0.1136 0.1135 0.045 Uiso 0.30 1 calc PR . 2
C9 C 0.7483(15) 0.3454(8) 0.0786(14) 0.043(3) Uani 0.30 1 d PDU . 1
H9A H 0.7947 0.3796 0.1149 0.052 Uiso 0.30 1 calc PR . 1
H9B H 0.6983 0.3758 0.1089 0.052 Uiso 0.30 1 calc PR . 1
C6 C 0.6678(9) 0.2218(17) 0.0784(14) 0.047(3) Uani 0.30 1 d PDU . 3
H6A H 0.6259 0.2636 0.1127 0.056 Uiso 0.30 1 calc PR . 3
H6B H 0.6546 0.1604 0.1111 0.056 Uiso 0.30 1 calc PR . 3
N2 N 0.6066(9) 0.5141(12) 0.7262(14) 0.148(5) Uiso 0.50 1 d PD . .
O4 O 0.5838(12) 0.4795(15) 0.8326(19) 0.244(6) Uiso 0.50 1 d PD . .
O3 O 0.6743(12) 0.5395(14) 0.699(2) 0.244(6) Uiso 0.50 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0253(4) 0.0356(5) 0.0172(5) 0.000 0.000 0.0006(2)
O1 0.0568(16) 0.0739(18) 0.0353(13) -0.0161(14) -0.0003(12) 0.0316(15)
O2 0.0613(17) 0.0645(17) 0.0344(13) -0.0017(13) 0.0129(13) -0.0313(15)
C3 0.061(3) 0.075(3) 0.048(2) -0.020(2) -0.024(2) 0.037(2)
C1 0.0369(18) 0.0418(19) 0.036(2) -0.0005(13) 0.0009(12) 0.0111(16)
C4 0.065(3) 0.083(3) 0.041(2) -0.025(2) -0.014(2) 0.041(2)
N1 0.028(2) 0.037(2) 0.0184(17) 0.000 0.000 0.0002(13)
C2 0.0387(19) 0.053(2) 0.0335(19) -0.0034(13) -0.0041(12) 0.0178(18)
C7 0.028(5) 0.061(7) 0.021(5) -0.003(6) 0.003(4) 0.012(6)
C8 0.057(7) 0.047(6) 0.024(5) 0.001(5) 0.003(6) 0.014(6)
C5 0.049(7) 0.048(6) 0.016(5) 0.003(5) -0.001(5) -0.027(6)
C9 0.069(8) 0.034(5) 0.025(6) 0.001(5) -0.008(6) 0.003(6)
C6 0.047(7) 0.062(7) 0.031(6) 0.001(6) -0.006(5) -0.011(7)

_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 Zn1 2.9780(11) 3_556 ?
Zn1 O1 2.038(3) . ?
Zn1 O1 2.038(3) 2_655 ?
Zn1 O2 2.047(3) 2_655 ?
Zn1 O2 2.047(3) . ?
Zn1 N1 2.038(5) . ?
O1 C1 1.243(4) . ?
O2 C1 1.237(4) 3_556 ?
C3 C4 1.390(6) . ?
C3 C2 1.377(5) . ?
C3 N2 1.438(9) . ?
C1 O2 1.237(4) 3_556 ?
C1 C2 1.506(5) . ?
C4 C2 1.395(5) 5_666 ?
N1 C7 1.502(10) . ?
N1 C7 1.502(10) 2_655 ?
N1 C8 1.488(10) 2_655 ?
N1 C8 1.488(10) . ?
N1 C5 1.510(9) 2_655 ?
N1 C5 1.510(9) . ?
N1 C9 1.486(11) 2_655 ?
N1 C9 1.486(11) . ?
N1 C6 1.499(11) . ?
N1 C6 1.499(11) 2_655 ?
C2 C4 1.395(5) 5_666 ?
C7 C6 1.515(18) 3 ?
C8 C5 1.521(17) 3 ?
C5 C8 1.521(17) 3 ?
C9 C9 1.52(3) 4_655 ?
C6 C7 1.515(18) 3 ?
N2 O4 1.202(9) . ?
N2 O3 1.191(9) . ?

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 Zn1 78.97(9) 2_655 3_556 ?
O1 Zn1 Zn1 78.97(9) . 3_556 ?
O1 Zn1 O1 157.94(17) . 2_655 ?
O1 Zn1 O2 87.51(15) 2_655 2_655 ?
O1 Zn1 O2 88.32(15) . 2_655 ?
O1 Zn1 O2 87.51(15) . . ?
O1 Zn1 O2 88.32(15) 2_655 . ?
O1 Zn1 N1 101.03(9) . . ?
O1 Zn1 N1 101.03(9) 2_655 . ?
O2 Zn1 Zn1 79.04(8) 2_655 3_556 ?
O2 Zn1 Zn1 79.04(8) . 3_556 ?
O2 Zn1 O2 158.09(17) 2_655 . ?
N1 Zn1 Zn1 180.0 . 3_556 ?
N1 Zn1 O2 100.96(8) . . ?
N1 Zn1 O2 100.96(8) . 2_655 ?
C1 O1 Zn1 126.5(3) . . ?
C1 O2 Zn1 125.7(3) 3_556 . ?
C4 C3 N2 110.7(8) . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 N2 127.0(8) . . ?
O1 C1 C2 115.6(3) . . ?
O2 C1 O1 127.6(4) 3_556 . ?
O2 C1 C2 116.8(3) 3_556 . ?
C3 C4 C2 120.4(3) . 5_666 ?
C7 N1 Zn1 111.0(4) . . ?
C7 N1 Zn1 111.0(4) 2_655 . ?
C7 N1 C7 138.0(9) . 2_655 ?
C7 N1 C5 64.8(8) . . ?
C7 N1 C5 100.0(8) 2_655 . ?
C7 N1 C5 100.0(8) . 2_655 ?
C7 N1 C5 64.8(8) 2_655 2_655 ?
C8 N1 Zn1 111.3(5) . . ?
C8 N1 Zn1 111.3(5) 2_655 . ?
C8 N1 C7 123.7(7) 2_655 . ?
C8 N1 C7 123.7(7) . 2_655 ?
C8 N1 C7 35.4(8) 2_655 2_655 ?
C8 N1 C7 35.4(8) . . ?
C8 N1 C8 137.5(10) 2_655 . ?
C8 N1 C5 98.1(9) 2_655 2_655 ?
C8 N1 C5 66.6(8) . 2_655 ?
C8 N1 C5 98.1(9) . . ?
C8 N1 C5 66.6(8) 2_655 . ?
C8 N1 C6 66.0(9) 2_655 2_655 ?
C8 N1 C6 98.3(9) . 2_655 ?
C8 N1 C6 98.3(9) 2_655 . ?
C8 N1 C6 66.0(9) . . ?
C5 N1 Zn1 110.7(4) 2_655 . ?
C5 N1 Zn1 110.7(4) . . ?
C5 N1 C5 138.7(9) . 2_655 ?
C9 N1 Zn1 111.2(6) 2_655 . ?
C9 N1 Zn1 111.2(6) . . ?
C9 N1 C7 97.7(9) . 2_655 ?
C9 N1 C7 97.7(9) 2_655 . ?
C9 N1 C7 66.8(9) . . ?
C9 N1 C7 66.8(9) 2_655 2_655 ?
C9 N1 C8 32.0(7) 2_655 2_655 ?
C9 N1 C8 125.9(7) 2_655 . ?
C9 N1 C8 32.0(7) . . ?
C9 N1 C8 125.9(7) . 2_655 ?
C9 N1 C5 35.1(7) 2_655 . ?
C9 N1 C5 35.1(7) . 2_655 ?
C9 N1 C5 124.2(7) . . ?
C9 N1 C5 124.2(7) 2_655 2_655 ?
C9 N1 C9 137.5(11) . 2_655 ?
C9 N1 C6 96.2(9) 2_655 2_655 ?
C9 N1 C6 96.2(9) . . ?
C9 N1 C6 68.4(9) . 2_655 ?
C9 N1 C6 68.4(9) 2_655 . ?
C6 N1 Zn1 111.1(5) 2_655 . ?
C6 N1 Zn1 111.1(5) . . ?
C6 N1 C7 126.7(8) 2_655 . ?
C6 N1 C7 31.2(8) . . ?
C6 N1 C7 31.2(8) 2_655 2_655 ?
C6 N1 C7 126.7(8) . 2_655 ?
C6 N1 C5 34.0(8) . . ?
C6 N1 C5 125.1(7) 2_655 . ?
C6 N1 C5 125.1(7) . 2_655 ?
C6 N1 C5 34.0(8) 2_655 2_655 ?
C6 N1 C6 137.8(11) . 2_655 ?
C3 C2 C1 121.3(3) . . ?
C3 C2 C4 118.4(4) . 5_666 ?
C4 C2 C1 120.3(3) 5_666 . ?
N1 C7 C6 110.9(8) . 3 ?
N1 C8 C5 112.3(8) . 3 ?
N1 C5 C8 109.6(7) . 3 ?
N1 C9 C9 111.2(6) . 4_655 ?
N1 C6 C7 111.2(9) . 3 ?
O4 N2 C3 112.6(14) . . ?
O3 N2 C3 117.3(16) . . ?
O3 N2 O4 127.2(13) . . ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 -0.023 547 90 N,N-dimethylformamide
2 0.750 0.750 -0.009 547 90 N,N-dimethylformamide

_database_code_depnum_ccdc_archive 'CCDC 986883'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NO2-DMOF_dmso
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            NO2-DMOF_dmso
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N4 O12 Zn2'
_chemical_formula_sum            'C22 H18 N4 O12 Zn2'
_chemical_formula_weight         661.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H9 N2 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 0.0181 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z+1/2'
6 '-x, y, -z+1/2'
7 'y, x, -z+1/2'
8 '-y, -x, -z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 'x+1/2, -y+1/2, -z+1'
14 '-x+1/2, y+1/2, -z+1'
15 'y+1/2, x+1/2, -z+1'
16 '-y+1/2, -x+1/2, -z+1'
17 '-x, -y, -z'
18 'y, -x, -z'
19 'x, y, -z'
20 '-y, x, -z'
21 '-x, y, z-1/2'
22 'x, -y, z-1/2'
23 '-y, -x, z-1/2'
24 'y, x, z-1/2'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'y+1/2, -x+1/2, -z+1/2'
27 'x+1/2, y+1/2, -z+1/2'
28 '-y+1/2, x+1/2, -z+1/2'
29 '-x+1/2, y+1/2, z'
30 'x+1/2, -y+1/2, z'
31 '-y+1/2, -x+1/2, z'
32 'y+1/2, x+1/2, z'

_cell_length_a                   15.25553(12)
_cell_length_b                   15.25553(12)
_cell_length_c                   19.3129(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4494.72(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13160
_cell_measurement_temperature    250
_cell_measurement_theta_max      69.9410
_cell_measurement_theta_min      3.6910
_exptl_absorpt_coefficient_mu    1.683
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69617
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.977
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0082
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27069
_diffrn_reflns_theta_full        70.30
_diffrn_reflns_theta_max         70.30
_diffrn_reflns_theta_min         5.80
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9949
_diffrn_measured_fraction_theta_max 0.9949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000  -30.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   24.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  150.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00    9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega  -71.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -150.0000 48

#__ type_ start__ end____ width___ exp.time_
  5 omega   15.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega  -94.00  -69.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega -123.00  -33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000  -60.0000 90

#__ type_ start__ end____ width___ exp.time_
  8 omega  -61.00  -21.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
 10 omega   58.00  113.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000 -180.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   73.00  125.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
 12 omega  -11.00   81.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -99.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega -137.00 -105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000    0.0000  -30.0000 32

#__ type_ start__ end____ width___ exp.time_
 14 omega  -78.00   -8.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000    0.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
 15 omega -152.00  -59.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  178.0000 -180.0000 93

#__ type_ start__ end____ width___ exp.time_
 16 omega -146.00 -121.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000 -111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 17 omega  108.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
 19 omega   40.00   74.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  -93.2208 34

#__ type_ start__ end____ width___ exp.time_
 20 omega  119.00  162.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
 21 omega  121.00  147.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   71.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 23 omega  121.00  146.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000 -155.0343 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   81.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   88.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 26 omega  141.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
 27 omega  119.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 28 omega   86.00  111.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 29 omega  150.00  176.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 30 omega   47.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 31 omega   64.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000   77.4284 41

#__ type_ start__ end____ width___ exp.time_
 32 omega   55.00   85.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 33 omega   82.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 34 omega   39.00   67.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
 35 omega   90.00  116.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 36 omega  102.00  132.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 37 omega   35.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 38 omega   78.00  104.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  166.9985 26

#__ type_ start__ end____ width___ exp.time_
 39 omega   94.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000 -155.0343 25

#__ type_ start__ end____ width___ exp.time_
 40 omega   53.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  121.0931 71

#__ type_ start__ end____ width___ exp.time_
 41 omega  137.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  150.0000 40

#__ type_ start__ end____ width___ exp.time_
 42 omega  142.00  175.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 33

#__ type_ start__ end____ width___ exp.time_
 43 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   60.0000 54

#__ type_ start__ end____ width___ exp.time_
 44 omega   39.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  150.0000 42

#__ type_ start__ end____ width___ exp.time_
 45 omega   42.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 46 omega  143.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 47 omega   42.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  166.9985 28

#__ type_ start__ end____ width___ exp.time_
 48 omega   36.00   61.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 49 omega   50.00   76.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 50 omega   50.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -30.0000 31

#__ type_ start__ end____ width___ exp.time_
 51 omega  121.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 52 omega   77.00  107.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
 53 omega   92.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 54 omega   95.00  175.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000   30.0000 80

#__ type_ start__ end____ width___ exp.time_
 55 omega   91.00  124.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 56 omega   82.00  108.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 57 omega  140.00  174.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000  120.0000 34

#__ type_ start__ end____ width___ exp.time_
 58 omega   41.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
 59 omega   94.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000   60.0000 34

#__ type_ start__ end____ width___ exp.time_
 60 omega   57.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 61 omega   48.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
 62 omega  103.00  134.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
 63 omega   65.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 64 omega   70.00   96.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 65 omega   50.00   82.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
 66 omega   97.00  131.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
 67 omega   43.00   70.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 27

#__ type_ start__ end____ width___ exp.time_
 68 omega   94.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 69 omega   94.00  119.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 70 omega   88.00  118.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000  -60.0000 30

#__ type_ start__ end____ width___ exp.time_
 71 omega  102.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 72 omega   88.00  114.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 73 omega  144.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 74 omega  115.00  140.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 75 omega   93.00  148.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000  -93.2208 55

#__ type_ start__ end____ width___ exp.time_
 76 omega   79.00  105.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 77 omega   68.00   93.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 78 omega   40.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -93.0000 -155.0343 32

#__ type_ start__ end____ width___ exp.time_
 79 omega   95.00  133.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -15.4333 38

#__ type_ start__ end____ width___ exp.time_
 80 omega   43.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -92.0000  -15.4333 25
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0446233000
_diffrn_orient_matrix_UB_12      0.0867336000
_diffrn_orient_matrix_UB_13      -0.0206395000
_diffrn_orient_matrix_UB_21      -0.0369943000
_diffrn_orient_matrix_UB_22      0.0091580000
_diffrn_orient_matrix_UB_23      0.0738697000
_diffrn_orient_matrix_UB_31      0.0827193000
_diffrn_orient_matrix_UB_32      0.0508577000
_diffrn_orient_matrix_UB_33      0.0219166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1136
_reflns_number_total             1172
_reflns_odcompleteness_completeness 86.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1172
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.164
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1210P)²+9.7975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2012
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C3-N1
 1.47 with sigma of 0.01
 N1-O2 = N1-O3
 1.22 with sigma of 0.01
 O3-O2
 2.1 with sigma of 0.01
 C3-O3
 2.3 with sigma of 0.01
 N2-C6 \\sim N2-C5 \\sim N2-C7
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.002
Uanis(C3) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uiso(O2) = Uiso(O3)
4. Others
 Fixed Sof: C6(0.25) H6A(0.25) H6B(0.25) C5(0.25) H5A(0.25) H5B(0.25) C7(0.25)
 H7(0.25) H6C(0.25) C3(0.5) N1(0.25) C4(0.5) H4(0.5) O2(0.25) O3(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C7(H7,H6C)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.07743(3) 0.0302(4) Uani 1 4 d S . .
O1 O 0.1101(2) 0.0700(2) 0.05710(14) 0.0665(9) Uani 1 1 d . . .
C6 C -0.026(3) -0.0881(11) 0.2103(7) 0.037(3) Uani 0.25 1 d PDU . 1
H6A H 0.0127 -0.1326 0.1912 0.044 Uiso 0.25 1 calc PR . 1
H6B H -0.0853 -0.1015 0.1959 0.044 Uiso 0.25 1 calc PR . 1
N2 N 0.0000 0.0000 0.1828(3) 0.0308(12) Uani 1 4 d SD . .
C5 C -0.067(2) -0.062(2) 0.2116(8) 0.039(4) Uani 0.25 1 d PDU . 2
H5A H -0.1252 -0.0429 0.1980 0.046 Uiso 0.25 1 calc PR . 2
H5B H -0.0576 -0.1201 0.1923 0.046 Uiso 0.25 1 calc PR . 2
C7 C 0.020(3) -0.0896(10) 0.2114(6) 0.034(3) Uani 0.25 1 d PDU . 1
H7 H 0.0755 -0.1100 0.1925 0.041 Uiso 0.25 1 calc PR . 1
H6C H -0.0251 -0.1303 0.1972 0.041 Uiso 0.25 1 calc PR . 1
C2 C 0.2144(3) 0.1554(3) 0.0000 0.0467(11) Uani 1 2 d S . .
C1 C 0.1396(3) 0.0928(3) 0.0000 0.0417(10) Uani 1 2 d S . .
C3 C 0.2658(8) 0.1698(8) 0.0565(6) 0.064(3) Uani 0.50 1 d PDU . .
N1 N 0.269(2) 0.1032(15) 0.1113(11) 0.161(11) Uiso 0.25 1 d PD . .
C4 C 0.2326(7) 0.2028(7) 0.0593(4) 0.054(2) Uani 0.50 1 d PU . .
H4 H 0.2013 0.1914 0.0997 0.064 Uiso 0.50 1 calc PR . .
O2 O 0.278(4) 0.0254(17) 0.098(2) 0.286(14) Uiso 0.25 1 d PD . .
O3 O 0.259(3) 0.127(2) 0.1705(8) 0.286(14) Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0362(5) 0.0362(5) 0.0181(6) 0.000 0.000 0.000
O1 0.0646(17) 0.099(2) 0.0356(13) 0.0099(15) -0.0033(13) -0.0442(15)
C6 0.044(7) 0.037(6) 0.030(5) -0.002(4) 0.000(7) -0.005(6)
N2 0.0353(18) 0.0353(18) 0.022(2) 0.000 0.000 0.000
C5 0.041(7) 0.040(7) 0.034(7) -0.001(6) -0.007(6) -0.009(6)
C7 0.043(8) 0.033(6) 0.026(5) 0.000(4) 0.002(7) 0.002(6)
C2 0.050(3) 0.053(3) 0.037(2) 0.000 0.000 -0.014(2)
C1 0.045(2) 0.043(2) 0.037(2) 0.000 0.000 -0.0079(19)
C3 0.074(6) 0.072(6) 0.045(4) 0.016(4) -0.015(4) -0.021(4)
C4 0.066(5) 0.071(5) 0.024(3) -0.008(4) 0.014(4) -0.028(4)

_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 Zn1 2.9907(13) 17 ?
Zn1 O1 2.029(3) 4 ?
Zn1 O1 2.029(3) 2 ?
Zn1 O1 2.029(3) 3 ?
Zn1 O1 2.029(3) . ?
Zn1 N2 2.035(6) . ?
O1 C1 1.240(3) . ?
C6 N2 1.498(11) . ?
C6 C7 1.515(19) 6 ?
N2 C6 1.498(11) 4 ?
N2 C6 1.498(11) 2 ?
N2 C6 1.498(11) 3 ?
N2 C5 1.503(12) 4 ?
N2 C5 1.503(12) 2 ?
N2 C5 1.503(12) 3 ?
N2 C5 1.503(12) . ?
N2 C7 1.506(11) 4 ?
N2 C7 1.506(11) . ?
N2 C7 1.506(11) 3 ?
N2 C7 1.506(11) 2 ?
C5 C5 1.49(3) 7 ?
C7 C6 1.515(19) 6 ?
C2 C1 1.488(6) . ?
C2 C3 1.362(11) . ?
C2 C3 1.362(11) 19 ?
C2 C4 1.383(9) 19 ?
C2 C4 1.383(9) . ?
C1 O1 1.240(3) 19 ?
C3 C3 1.39(2) 31 ?
C3 N1 1.469(9) . ?
C3 C4 1.565(11) 31 ?
N1 O2 1.220(10) . ?
N1 O3 1.210(10) . ?
C4 C4 1.395(19) 31 ?

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 Zn1 78.85(8) 4 17 ?
O1 Zn1 Zn1 78.85(8) 2 17 ?
O1 Zn1 Zn1 78.85(8) 3 17 ?
O1 Zn1 Zn1 78.85(8) . 17 ?
O1 Zn1 O1 157.70(16) 4 2 ?
O1 Zn1 O1 157.70(16) . 3 ?
O1 Zn1 O1 87.86(3) . 4 ?
O1 Zn1 O1 87.86(3) 3 4 ?
O1 Zn1 O1 87.86(3) . 2 ?
O1 Zn1 O1 87.86(3) 3 2 ?
O1 Zn1 N2 101.15(8) . . ?
O1 Zn1 N2 101.15(8) 3 . ?
O1 Zn1 N2 101.15(8) 2 . ?
O1 Zn1 N2 101.15(8) 4 . ?
N2 Zn1 Zn1 180.0 . 17 ?
C1 O1 Zn1 128.2(3) . . ?
N2 C6 C7 110.6(11) . 6 ?
C6 N2 C6 82.8(4) 3 4 ?
C6 N2 C6 138.5(11) 2 4 ?
C6 N2 C6 82.8(4) . 4 ?
C6 N2 C6 82.8(4) 3 2 ?
C6 N2 C6 138.5(11) 3 . ?
C6 N2 C6 82.8(4) 2 . ?
C6 N2 C5 28.7(7) 4 4 ?
C6 N2 C5 108.3(7) . 4 ?
C6 N2 C5 127.9(7) 2 4 ?
C6 N2 C5 54.8(7) 3 4 ?
C6 N2 C5 54.8(7) . 2 ?
C6 N2 C5 127.9(7) 4 2 ?
C6 N2 C5 28.7(7) 2 2 ?
C6 N2 C5 108.3(7) 3 2 ?
C6 N2 C5 108.3(7) 4 3 ?
C6 N2 C5 127.9(7) . 3 ?
C6 N2 C5 28.7(7) 3 3 ?
C6 N2 C5 54.8(7) 2 3 ?
C6 N2 C5 127.9(7) 3 . ?
C6 N2 C5 54.8(7) 4 . ?
C6 N2 C5 108.3(7) 2 . ?
C6 N2 C5 28.7(7) . . ?
C6 N2 C7 107.0(7) 3 4 ?
C6 N2 C7 129.1(8) 4 2 ?
C6 N2 C7 129.1(8) 2 4 ?
C6 N2 C7 27.1(7) 2 2 ?
C6 N2 C7 107.0(7) . 2 ?
C6 N2 C7 56.4(8) 3 2 ?
C6 N2 C7 107.0(7) 4 . ?
C6 N2 C7 56.4(8) 2 . ?
C6 N2 C7 27.1(7) . . ?
C6 N2 C7 56.4(8) . 4 ?
C6 N2 C7 129.1(8) 3 . ?
C6 N2 C7 27.1(7) 4 4 ?
C6 N2 C7 107.0(7) 2 3 ?
C6 N2 C7 56.4(8) 4 3 ?
C6 N2 C7 27.1(7) 3 3 ?
C6 N2 C7 129.1(8) . 3 ?
C5 N2 C5 82.1(4) 3 2 ?
C5 N2 C5 82.1(4) . 4 ?
C5 N2 C5 82.1(4) . 2 ?
C5 N2 C5 136.5(12) 4 2 ?
C5 N2 C5 136.5(12) 3 . ?
C5 N2 C5 82.1(4) 3 4 ?
C5 N2 C7 27.9(6) 2 . ?
C5 N2 C7 127.7(7) 4 . ?
C5 N2 C7 55.3(6) 4 4 ?
C5 N2 C7 107.3(7) 2 4 ?
C5 N2 C7 55.3(6) . . ?
C5 N2 C7 107.3(7) 3 . ?
C5 N2 C7 27.9(6) . 4 ?
C5 N2 C7 55.3(6) 3 3 ?
C5 N2 C7 27.9(6) 3 2 ?
C5 N2 C7 127.7(7) . 2 ?
C5 N2 C7 127.7(7) 2 3 ?
C5 N2 C7 27.9(6) 4 3 ?
C5 N2 C7 107.3(7) . 3 ?
C5 N2 C7 127.7(7) 3 4 ?
C5 N2 C7 107.3(7) 4 2 ?
C5 N2 C7 55.3(6) 2 2 ?
C7 N2 C7 136.9(10) 3 . ?
C7 N2 C7 82.2(4) 2 . ?
C7 N2 C7 82.2(4) 4 . ?
C7 N2 C7 136.9(10) 2 4 ?
C7 N2 C7 82.2(4) 3 4 ?
C7 N2 C7 82.2(4) 3 2 ?
C5 C5 N2 111.5(7) 7 . ?
N2 C7 C6 111.4(10) . 6 ?
C3 C2 C1 123.1(5) 19 . ?
C3 C2 C1 123.1(5) . . ?
C3 C2 C3 106.5(11) 19 . ?
C3 C2 C4 30.2(5) . . ?
C3 C2 C4 117.6(6) . 19 ?
C3 C2 C4 30.2(5) 19 19 ?
C3 C2 C4 117.6(6) 19 . ?
C4 C2 C1 119.3(4) 19 . ?
C4 C2 C1 119.3(4) . . ?
C4 C2 C4 111.9(9) . 19 ?
O1 C1 O1 125.5(4) 19 . ?
O1 C1 C2 117.2(2) 19 . ?
O1 C1 C2 117.2(2) . . ?
C2 C3 C3 121.5(5) . 31 ?
C2 C3 N1 119.2(15) . . ?
C2 C3 C4 111.0(8) . 31 ?
C3 C3 N1 117.6(14) 31 . ?
C3 C3 C4 27.2(4) 31 31 ?
N1 C3 C4 128.4(15) . 31 ?
O2 N1 C3 122.0(19) . . ?
O3 N1 C3 117.8(12) . . ?
O3 N1 O2 120.0(13) . . ?
C2 C4 C4 120.8(4) . 31 ?

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
1 1 0 0.1270 0.9974 1.0007 -0.0012 0.0423 -0.0278 0.1334
-1 -1 0 0.1370 -0.9974 -1.0007 0.0012 -0.0423 0.0278 -0.1334
0 0 1 0.1338 -0.0006 0.0003 0.9992 -0.0206 0.0738 0.0219
1 -1 0 0.1572 1.0001 -0.9978 0.0002 -0.1312 -0.0461 0.0320
-1 1 0 0.1522 -1.0001 0.9978 -0.0002 0.1312 0.0461 -0.0320
0 0 -1 0.1188 0.0006 -0.0003 -0.9992 0.0206 -0.0738 -0.0219

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.264 722 125 dimethylsulfoxide
2 0.500 0.000 0.351 722 125 dimethylsulfoxide

_database_code_depnum_ccdc_archive 'CCDC 986884'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NO2-DMOF_mesitylen
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            NO2-DMOF_mesitylen
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N4 O12 Zn2'
_chemical_formula_sum            'C22 H18 N4 O12 Zn2'
_chemical_formula_weight         661.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H9 N2 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 0.0181 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 '-x, y, -z'
7 'y, x, -z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 'y, -x, -z'
11 'x, y, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'x, -y, z'
15 '-y, -x, z'
16 'y, x, z'

_cell_length_a                   10.94325(7)
_cell_length_b                   10.94325(7)
_cell_length_c                   9.67577(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1158.719(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17406
_cell_measurement_temperature    250
_cell_measurement_theta_max      70.4050
_cell_measurement_theta_min      6.0840
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74846
_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            'light yellow'
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_unetI/netI     0.0042
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22618
_diffrn_reflns_theta_full        70.33
_diffrn_reflns_theta_max         70.33
_diffrn_reflns_theta_min         6.11
_diffrn_ambient_temperature      250.0
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   32.00   59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   44.00   75.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -180.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00  102.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   89.00  117.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega -145.00 -103.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -91.0000 -150.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   63.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 28

#__ type_ start__ end____ width___ exp.time_
  8 omega   36.00   62.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   35.00   60.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega   43.00   69.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   49.00   81.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 13 omega   60.00   86.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  150.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   47.00   78.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   73.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000   90.0000 28

#__ type_ start__ end____ width___ exp.time_
 16 omega   49.00   83.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -60.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega  102.00  128.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000 -150.0000 26

#__ type_ start__ end____ width___ exp.time_
 18 omega   38.00   68.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
 19 omega  -70.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -72.0000  -41.0000 99

#__ type_ start__ end____ width___ exp.time_
 20 omega -113.00  -18.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  125.0000   60.0000 95

#__ type_ start__ end____ width___ exp.time_
 21 omega   26.00  125.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   72.0000   88.0000 99

#__ type_ start__ end____ width___ exp.time_
 22 omega -146.00  -52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -50.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
 23 omega -142.00  -51.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -63.0000 -150.0000 91

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000   60.0000 96

#__ type_ start__ end____ width___ exp.time_
 25 omega   70.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000  -90.0000 108

#__ type_ start__ end____ width___ exp.time_
 26 omega   37.00  149.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -30.0000 112

#__ type_ start__ end____ width___ exp.time_
 27 omega   35.00   72.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 37

#__ type_ start__ end____ width___ exp.time_
 28 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -120.0000 54

#__ type_ start__ end____ width___ exp.time_
 29 omega  -25.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  150.0000 69

#__ type_ start__ end____ width___ exp.time_
 30 omega   23.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 31 omega   73.00  127.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 32 omega -146.00  -43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000  150.0000 103

#__ type_ start__ end____ width___ exp.time_
 33 omega -145.00  -46.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -72.0000  -41.0000 99

#__ type_ start__ end____ width___ exp.time_
 34 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000    0.0000 100

#__ type_ start__ end____ width___ exp.time_
 35 omega   82.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 36 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -180.0000 54

#__ type_ start__ end____ width___ exp.time_
 37 omega   86.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -180.0000 92

#__ type_ start__ end____ width___ exp.time_
 38 omega   82.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  -30.0000 96

#__ type_ start__ end____ width___ exp.time_
 39 omega  -32.00   71.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   77.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 40 omega  -76.00   14.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
 41 omega   23.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 42 omega -146.00  -43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000   90.0000 103

#__ type_ start__ end____ width___ exp.time_
 43 omega -146.00  -43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000  -90.0000 103

#__ type_ start__ end____ width___ exp.time_
 44 omega   86.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  150.0000 92

#__ type_ start__ end____ width___ exp.time_
 45 omega   85.00  177.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 46 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 47 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -30.0000 100

#__ type_ start__ end____ width___ exp.time_
 48 omega   36.00   90.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 49 omega   32.00   78.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 50 omega -126.00  -23.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   30.0000 103

#__ type_ start__ end____ width___ exp.time_
 51 omega   23.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  120.0000 103

#__ type_ start__ end____ width___ exp.time_
 52 omega -146.00  -43.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000    0.0000 103

#__ type_ start__ end____ width___ exp.time_
 53 omega -148.00 -100.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000 -111.0000 -180.0000 48

#__ type_ start__ end____ width___ exp.time_
 54 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
 55 omega   37.00  149.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000   60.0000 112

#__ type_ start__ end____ width___ exp.time_
 56 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -120.0000 100

#__ type_ start__ end____ width___ exp.time_
 57 omega   37.00  149.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -180.0000 112

#__ type_ start__ end____ width___ exp.time_
 58 omega   78.00  178.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 59 omega  -25.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
 60 omega   23.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000  -60.0000 103

#__ type_ start__ end____ width___ exp.time_
 61 omega   23.00  126.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 62 omega -146.00  -52.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -77.0000 -180.0000 94
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0620332000
_diffrn_orient_matrix_UB_12      0.0717819000
_diffrn_orient_matrix_UB_13      0.1176660000
_diffrn_orient_matrix_UB_21      0.1260829000
_diffrn_orient_matrix_UB_22      0.0432990000
_diffrn_orient_matrix_UB_23      0.0512991000
_diffrn_orient_matrix_UB_31      -0.0088715000
_diffrn_orient_matrix_UB_32      0.1130586000
_diffrn_orient_matrix_UB_33      -0.0942213000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                698
_reflns_number_total             698
_reflns_odcompleteness_completeness 86.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         698
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.302
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0822P)²+1.6929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N1-C3
 1.47 with sigma of 0.01
 N1-O3 = N1-O2
 1.22 with sigma of 0.01
 O3-O2
 2.1 with sigma of 0.01
 N2-C4 \\sim N2-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uiso(O3) = Uiso(O2)
4. Others
 Fixed Sof: C4(0.25) H4A(0.25) H4B(0.25) C3(0.5) N1(0.125) O3(0.125) C5(0.125)
 H5A(0.125) H5B(0.125) O2(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.34614(9) 0.0211(4) Uani 1 8 d S . .
C1 C 0.0000 0.2335(5) 0.5000 0.0318(13) Uani 1 4 d S . .
O1 O 0.0000 0.1825(3) 0.3854(3) 0.0472(9) Uani 1 2 d S . .
C2 C 0.0000 0.3722(6) 0.5000 0.0378(14) Uani 1 4 d S . .
N2 N 0.0000 0.0000 0.1338(7) 0.0239(14) Uani 1 8 d SD . .
C4 C 0.0320(11) 0.1250(10) 0.0785(11) 0.029(3) Uani 0.25 1 d PDU . 2
H4A H 0.1121 0.1487 0.1120 0.035 Uiso 0.25 1 calc PR . 2
H4B H -0.0269 0.1843 0.1120 0.035 Uiso 0.25 1 calc PR . 2
C3 C -0.0384(8) 0.4376(6) 0.3857(6) 0.055(3) Uani 0.50 1 d PD . .
N1 N -0.108(4) 0.375(5) 0.275(3) 0.138(18) Uiso 0.125 1 d PD . .
O3 O -0.208(3) 0.324(4) 0.275(3) 0.126(10) Uiso 0.125 1 d PD . .
C5 C 0.0907(9) 0.0907(9) 0.0787(17) 0.028(4) Uani 0.25 2 d SPDU . 1
H5A H 0.1717 0.0703 0.1122 0.033 Uiso 0.125 1 calc PR . 1
H5B H 0.0703 0.1717 0.1122 0.033 Uiso 0.125 1 calc PR . 1
O2 O -0.063(3) 0.398(4) 0.162(4) 0.126(10) Uiso 0.125 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0254(5) 0.0254(5) 0.0126(6) 0.000 0.000 0.000
C1 0.039(3) 0.024(3) 0.032(3) 0.000 0.000 0.000
O1 0.086(3) 0.0232(15) 0.0320(16) -0.0039(13) 0.000 0.000
C2 0.060(4) 0.025(3) 0.028(3) 0.000 0.000 0.000
N2 0.028(2) 0.028(2) 0.015(3) 0.000 0.000 0.000
C4 0.037(9) 0.029(5) 0.022(5) 0.000(4) 0.000(4) -0.004(4)
C3 0.102(9) 0.030(3) 0.033(3) -0.001(3) -0.022(4) -0.001(3)
C5 0.032(5) 0.032(5) 0.019(7) -0.001(4) -0.001(4) -0.013(7)

_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 Zn1 2.9775(18) 9_556 ?
Zn1 O1 2.032(3) 3 ?
Zn1 O1 2.032(3) . ?
Zn1 O1 2.032(3) 2 ?
Zn1 O1 2.032(3) 4 ?
Zn1 N2 2.055(6) . ?
C1 O1 1.242(4) 11_556 ?
C1 O1 1.242(4) . ?
C1 C2 1.518(8) . ?
C2 C3 1.383(7) . ?
C2 C3 1.383(7) 6_556 ?
C2 C3 1.383(7) 11_556 ?
C2 C3 1.383(7) 13 ?
N2 C4 1.510(10) 4 ?
N2 C4 1.510(10) 13 ?
N2 C4 1.510(10) 16 ?
N2 C4 1.510(10) . ?
N2 C4 1.510(10) 3 ?
N2 C4 1.510(10) 15 ?
N2 C4 1.510(10) 2 ?
N2 C4 1.510(10) 14 ?
N2 C5 1.502(13) 2 ?
N2 C5 1.502(13) 4 ?
N2 C5 1.502(13) . ?
N2 C5 1.502(13) 3 ?
C4 C4 1.52(2) 11 ?
C3 C3 1.366(13) 14_565 ?
C3 N1 1.484(10) . ?
N1 O3 1.230(10) . ?
N1 O2 1.227(10) . ?
C5 C5 1.52(3) 11 ?

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 Zn1 79.24(10) 2 9_556 ?
O1 Zn1 Zn1 79.24(10) 3 9_556 ?
O1 Zn1 Zn1 79.24(10) 4 9_556 ?
O1 Zn1 Zn1 79.24(10) . 9_556 ?
O1 Zn1 O1 88.00(4) 4 . ?
O1 Zn1 O1 88.00(4) 3 2 ?
O1 Zn1 O1 88.00(4) . 2 ?
O1 Zn1 O1 158.5(2) 4 2 ?
O1 Zn1 O1 158.5(2) . 3 ?
O1 Zn1 O1 88.00(4) 4 3 ?
O1 Zn1 N2 100.76(10) 2 . ?
O1 Zn1 N2 100.76(10) . . ?
O1 Zn1 N2 100.76(10) 3 . ?
O1 Zn1 N2 100.76(10) 4 . ?
N2 Zn1 Zn1 180.0 . 9_556 ?
O1 C1 O1 126.5(6) . 11_556 ?
O1 C1 C2 116.7(3) 11_556 . ?
O1 C1 C2 116.7(3) . . ?
C1 O1 Zn1 127.5(3) . . ?
C3 C2 C1 121.1(4) 13 . ?
C3 C2 C1 121.1(4) 11_556 . ?
C3 C2 C1 121.1(4) 6_556 . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 C3 35.4(7) . 13 ?
C3 C2 C3 106.3(7) . 11_556 ?
C3 C2 C3 35.4(7) 6_556 11_556 ?
C3 C2 C3 117.7(7) 13 11_556 ?
C3 C2 C3 117.7(7) 6_556 . ?
C3 C2 C3 106.3(7) 6_556 13 ?
C4 N2 C4 82.8(3) 16 13 ?
C4 N2 C4 56.9(9) 2 13 ?
C4 N2 C4 82.8(3) 15 13 ?
C4 N2 C4 26.8(9) 16 4 ?
C4 N2 C4 107.1(9) 3 16 ?
C4 N2 C4 138.5(9) 15 16 ?
C4 N2 C4 26.8(9) . 13 ?
C4 N2 C4 56.9(9) 14 4 ?
C4 N2 C4 82.8(3) . 4 ?
C4 N2 C4 107.1(9) 4 13 ?
C4 N2 C4 56.9(9) 15 3 ?
C4 N2 C4 129.9(9) 3 13 ?
C4 N2 C4 138.5(9) 14 13 ?
C4 N2 C4 138.5(9) 2 4 ?
C4 N2 C4 82.8(3) 3 4 ?
C4 N2 C4 129.9(9) 15 4 ?
C4 N2 C4 82.8(3) 15 14 ?
C4 N2 C4 107.1(9) 14 2 ?
C4 N2 C4 26.8(9) 15 2 ?
C4 N2 C4 56.9(9) . 16 ?
C4 N2 C4 82.8(3) 3 2 ?
C4 N2 C4 82.8(3) 2 . ?
C4 N2 C4 129.9(9) 2 16 ?
C4 N2 C4 82.8(3) 14 16 ?
C4 N2 C4 129.9(9) 14 . ?
C4 N2 C4 26.8(9) 3 14 ?
C4 N2 C4 107.1(9) 15 . ?
C4 N2 C4 138.5(9) 3 . ?
C5 N2 C4 128.8(6) 3 . ?
C5 N2 C4 128.8(6) . 3 ?
C5 N2 C4 55.2(5) 2 . ?
C5 N2 C4 108.7(5) 4 . ?
C5 N2 C4 128.8(6) . 15 ?
C5 N2 C4 28.6(4) 3 15 ?
C5 N2 C4 55.2(5) 2 15 ?
C5 N2 C4 108.7(5) 4 15 ?
C5 N2 C4 108.7(5) . 2 ?
C5 N2 C4 55.2(5) 3 2 ?
C5 N2 C4 128.8(6) 4 2 ?
C5 N2 C4 28.6(4) 2 2 ?
C5 N2 C4 28.6(4) . 16 ?
C5 N2 C4 128.8(6) 3 16 ?
C5 N2 C4 28.6(4) . . ?
C5 N2 C4 28.6(4) 4 14 ?
C5 N2 C4 128.8(6) 2 4 ?
C5 N2 C4 28.6(4) 4 4 ?
C5 N2 C4 128.8(6) 4 13 ?
C5 N2 C4 28.6(4) 2 13 ?
C5 N2 C4 55.2(5) 4 16 ?
C5 N2 C4 108.7(5) 2 16 ?
C5 N2 C4 55.2(5) . 4 ?
C5 N2 C4 108.7(5) 3 4 ?
C5 N2 C4 108.7(5) . 14 ?
C5 N2 C4 55.2(5) 3 14 ?
C5 N2 C4 128.8(6) 2 14 ?
C5 N2 C4 28.6(4) 3 3 ?
C5 N2 C4 108.7(5) 3 13 ?
C5 N2 C4 55.2(5) . 13 ?
C5 N2 C4 55.2(5) 4 3 ?
C5 N2 C4 108.7(5) 2 3 ?
C5 N2 C5 138.5(14) 2 4 ?
C5 N2 C5 82.8(5) 3 4 ?
C5 N2 C5 82.8(5) . 4 ?
C5 N2 C5 82.8(5) 3 2 ?
C5 N2 C5 82.8(5) . 2 ?
C5 N2 C5 138.5(14) . 3 ?
N2 C4 C4 110.7(5) . 11 ?
C2 C3 N1 120(2) . . ?
C3 C3 C2 121.1(4) 14_565 . ?
C3 C3 N1 117(2) 14_565 . ?
O3 N1 C3 131(3) . . ?
O2 N1 C3 110(3) . . ?
O2 N1 O3 117.4(13) . . ?
N2 C5 C5 110.8(7) . 11 ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 -0.037 298 21 mesitylen

_database_code_depnum_ccdc_archive 'CCDC 986885'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NO2-DMOF_toluene
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            NO2-DMOF_toluene
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 N4 O12 Zn2'
_chemical_formula_sum            'C22 H18 N4 O12 Zn2'
_chemical_formula_weight         661.14
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H9 N2 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 0.0181 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           123
_space_group_name_H-M_alt        'P 4/m m m'
_space_group_name_Hall           '-P 4 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z'
6 '-x, y, -z'
7 'y, x, -z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 'y, -x, -z'
11 'x, y, -z'
12 '-y, x, -z'
13 '-x, y, z'
14 'x, -y, z'
15 '-y, -x, z'
16 'y, x, z'

_cell_length_a                   10.90313(18)
_cell_length_b                   10.90313(18)
_cell_length_c                   9.6490(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1147.06(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2678
_cell_measurement_temperature    290
_cell_measurement_theta_max      69.9590
_cell_measurement_theta_min      6.1040
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28330
_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            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_unetI/netI     0.0104
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4246
_diffrn_reflns_theta_full        70.13
_diffrn_reflns_theta_max         70.13
_diffrn_reflns_theta_min         6.12
_diffrn_ambient_temperature      290.0
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    9.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000    0.0000 32

#__ type_ start__ end____ width___ exp.time_
  2 omega   36.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 36

#__ type_ start__ end____ width___ exp.time_
  3 omega   76.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  150.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega   73.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  5 omega   73.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   30.0000 54

#__ type_ start__ end____ width___ exp.time_
  6 omega  117.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000   90.0000 55

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -120.0000 30

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   36.00   82.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000 -120.0000 46

#__ type_ start__ end____ width___ exp.time_
 11 omega   50.00   86.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   91.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 13 omega   52.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -63.0000  -30.0000 66

#__ type_ start__ end____ width___ exp.time_
 14 omega  -71.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 103

#__ type_ start__ end____ width___ exp.time_
 15 omega -124.00  -33.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -56.0000  -14.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   23.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000 -120.0000 103

#__ type_ start__ end____ width___ exp.time_
 17 omega   70.00  114.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   25.0000   30.0000 44

#__ type_ start__ end____ width___ exp.time_
 18 omega   78.00  178.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   77.0000  -90.0000 100
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0759923000
_diffrn_orient_matrix_UB_12      -0.1072220000
_diffrn_orient_matrix_UB_13      -0.0585766000
_diffrn_orient_matrix_UB_21      0.0736803000
_diffrn_orient_matrix_UB_22      0.0906454000
_diffrn_orient_matrix_UB_23      -0.0897954000
_diffrn_orient_matrix_UB_31      0.0935872000
_diffrn_orient_matrix_UB_32      0.0157739000
_diffrn_orient_matrix_UB_33      0.1183331000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                678
_reflns_number_total             689
_reflns_odcompleteness_completeness 92.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         689
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1110P)²+0.7733P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 N1-C3
 1.47 with sigma of 0.01
 N1-O2 = N1-O3
 1.22 with sigma of 0.01
 O3-O2
 2.1 with sigma of 0.01
 N2-C4 \\sim N2-C5
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uiso(O3) = Uiso(O2)
4. Others
 Fixed Sof: C4(0.25) H4A(0.25) H4B(0.25) C3(0.5) C5(0.125) H5A(0.125)
 H5B(0.125) N1(0.125) O2(0.125) O3(0.125)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.34632(7) 0.0296(4) Uani 1 8 d S . .
O1 O 0.0000 0.1821(3) 0.3850(3) 0.0647(10) Uani 1 2 d S . .
N2 N 0.0000 0.0000 0.1339(6) 0.0307(12) Uani 1 8 d SD . .
C1 C 0.0000 0.2333(5) 0.5000 0.0441(12) Uani 1 4 d S . .
C2 C 0.0000 0.3717(5) 0.5000 0.0523(15) Uani 1 4 d S . .
C4 C 0.1250(9) 0.0337(10) 0.0784(9) 0.038(3) Uani 0.25 1 d PDU . 1
H4A H 0.1853 -0.0246 0.1119 0.046 Uiso 0.25 1 calc PR . 1
H4B H 0.1478 0.1145 0.1119 0.046 Uiso 0.25 1 calc PR . 1
C3 C -0.0373(8) 0.4367(6) 0.3848(5) 0.073(4) Uani 0.50 1 d PD . .
C5 C 0.0911(8) 0.0911(8) 0.0781(15) 0.035(4) Uani 0.25 2 d SPDU . 2
H5A H 0.1725 0.0706 0.1116 0.042 Uiso 0.125 1 calc PR . 2
H5B H 0.0706 0.1725 0.1116 0.042 Uiso 0.125 1 calc PR . 2
N1 N -0.109(3) 0.373(4) 0.277(3) 0.140(14) Uiso 0.125 1 d PD . .
O2 O -0.210(3) 0.323(4) 0.277(3) 0.162(11) Uiso 0.125 1 d PD . .
O3 O -0.058(3) 0.386(4) 0.165(4) 0.162(11) Uiso 0.125 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0362(5) 0.0362(5) 0.0163(6) 0.000 0.000 0.000
O1 0.128(3) 0.0302(14) 0.0362(14) -0.0039(12) 0.000 0.000
N2 0.0357(19) 0.0357(19) 0.021(2) 0.000 0.000 0.000
C1 0.065(3) 0.033(2) 0.035(2) 0.000 0.000 0.000
C2 0.093(4) 0.034(3) 0.031(2) 0.000 0.000 0.000
C4 0.040(5) 0.050(8) 0.024(4) -0.002(4) -0.001(4) -0.005(4)
C3 0.145(12) 0.041(3) 0.034(2) 0.001(2) -0.027(4) 0.001(4)
C5 0.041(5) 0.041(5) 0.022(6) 0.000(3) 0.000(3) -0.008(6)

_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 Zn1 2.9657(14) 9_556 ?
Zn1 O1 2.020(3) 2 ?
Zn1 O1 2.020(3) 4 ?
Zn1 O1 2.020(3) 3 ?
Zn1 O1 2.020(3) 13 ?
Zn1 O1 2.020(3) . ?
Zn1 N2 2.050(6) . ?
O1 C1 1.242(4) . ?
N2 C4 1.510(9) 13 ?
N2 C4 1.510(9) 4 ?
N2 C4 1.510(9) 3 ?
N2 C4 1.510(9) 14 ?
N2 C4 1.510(9) 16 ?
N2 C4 1.510(9) . ?
N2 C4 1.510(9) 15 ?
N2 C5 1.504(12) . ?
N2 C5 1.504(12) 3 ?
N2 C5 1.504(12) 2 ?
N2 C5 1.504(12) 13 ?
N2 C5 1.504(12) 4 ?
C1 O1 1.242(4) 11_556 ?
C1 O1 1.242(4) 13 ?
C1 C2 1.509(7) . ?
C2 C3 1.380(7) . ?
C2 C3 1.380(7) 13 ?
C2 C3 1.380(7) 6_556 ?
C2 C3 1.380(7) 11_556 ?
C4 C4 1.513(18) 11 ?
C3 C3 1.381(12) 14_565 ?
C3 N1 1.478(10) . ?
C5 C5 1.51(3) 11 ?
N1 O2 1.229(10) . ?
N1 O3 1.222(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
O1 Zn1 Zn1 79.36(9) . 9_556 ?
O1 Zn1 Zn1 79.36(9) 2 9_556 ?
O1 Zn1 Zn1 79.36(9) 13 9_556 ?
O1 Zn1 Zn1 79.36(9) 3 9_556 ?
O1 Zn1 Zn1 79.36(9) 4 9_556 ?
O1 Zn1 O1 88.04(3) 3 4 ?
O1 Zn1 O1 88.04(3) 13 4 ?
O1 Zn1 O1 88.04(3) . 4 ?
O1 Zn1 O1 88.04(3) 2 3 ?
O1 Zn1 O1 0.00(17) . 13 ?
O1 Zn1 O1 88.04(3) 2 13 ?
O1 Zn1 O1 158.71(19) . 3 ?
O1 Zn1 O1 158.71(19) 2 4 ?
O1 Zn1 O1 88.04(3) 2 . ?
O1 Zn1 O1 158.71(19) 13 3 ?
O1 Zn1 N2 100.64(9) . . ?
O1 Zn1 N2 100.64(9) 2 . ?
O1 Zn1 N2 100.64(9) 13 . ?
O1 Zn1 N2 100.64(9) 4 . ?
O1 Zn1 N2 100.64(9) 3 . ?
N2 Zn1 Zn1 180.0 . 9_556 ?
C1 O1 Zn1 127.4(3) . . ?
C4 N2 C4 108.3(8) 15 . ?
C4 N2 C4 138.4(8) 3 . ?
C4 N2 C4 82.8(3) 4 . ?
C4 N2 C4 129.0(8) 13 . ?
C4 N2 C4 138.4(8) 15 16 ?
C4 N2 C4 82.8(3) 3 4 ?
C4 N2 C4 28.2(8) 15 4 ?
C4 N2 C4 82.8(3) 15 13 ?
C4 N2 C4 28.2(8) 3 13 ?
C4 N2 C4 108.3(8) 4 13 ?
C4 N2 C4 129.0(8) 3 14 ?
C4 N2 C4 55.6(8) 4 14 ?
C4 N2 C4 138.4(8) 13 14 ?
C4 N2 C4 28.2(8) . 14 ?
C4 N2 C4 108.3(8) 3 16 ?
C4 N2 C4 82.8(3) 16 14 ?
C4 N2 C4 129.0(8) 4 16 ?
C4 N2 C4 82.8(3) 13 16 ?
C4 N2 C4 55.6(8) . 16 ?
C4 N2 C4 55.6(8) 15 3 ?
C4 N2 C4 82.8(3) 15 14 ?
C5 N2 C4 129.0(6) . 15 ?
C5 N2 C4 107.9(5) 2 15 ?
C5 N2 C4 129.0(6) 3 16 ?
C5 N2 C4 27.9(4) . 16 ?
C5 N2 C4 55.8(4) 4 . ?
C5 N2 C4 107.9(5) 13 . ?
C5 N2 C4 107.9(5) 13 15 ?
C5 N2 C4 55.8(4) 4 15 ?
C5 N2 C4 55.8(4) 2 16 ?
C5 N2 C4 55.8(4) . 14 ?
C5 N2 C4 129.0(6) 2 14 ?
C5 N2 C4 129.0(6) 13 14 ?
C5 N2 C4 27.9(4) 4 14 ?
C5 N2 C4 107.9(5) 4 16 ?
C5 N2 C4 55.8(4) 13 16 ?
C5 N2 C4 27.9(4) 3 15 ?
C5 N2 C4 107.9(5) 3 14 ?
C5 N2 C4 107.9(5) 2 . ?
C5 N2 C4 129.0(6) 13 4 ?
C5 N2 C4 55.8(4) 13 3 ?
C5 N2 C4 107.9(5) 4 3 ?
C5 N2 C4 55.8(4) 3 13 ?
C5 N2 C4 107.9(5) . 4 ?
C5 N2 C4 55.8(4) 3 4 ?
C5 N2 C4 129.0(6) 2 4 ?
C5 N2 C4 27.9(4) 4 4 ?
C5 N2 C4 107.9(5) . 13 ?
C5 N2 C4 129.0(6) 3 . ?
C5 N2 C4 27.9(4) 3 3 ?
C5 N2 C4 55.8(4) 2 3 ?
C5 N2 C4 129.0(6) . 3 ?
C5 N2 C4 27.9(4) . . ?
C5 N2 C4 27.9(4) 2 13 ?
C5 N2 C4 27.9(4) 13 13 ?
C5 N2 C4 129.0(6) 4 13 ?
C5 N2 C5 138.0(12) 3 . ?
C5 N2 C5 82.6(4) . 4 ?
C5 N2 C5 82.6(4) 3 2 ?
C5 N2 C5 82.6(4) 3 4 ?
C5 N2 C5 82.6(4) . 2 ?
C5 N2 C5 0.0(14) 2 13 ?
C5 N2 C5 138.0(12) 4 13 ?
C5 N2 C5 82.6(4) . 13 ?
C5 N2 C5 82.6(4) 3 13 ?
C5 N2 C5 138.0(12) 2 4 ?
O1 C1 O1 126.6(5) . 11_556 ?
O1 C1 O1 126.6(5) 13 11_556 ?
O1 C1 O1 0.0(2) 13 . ?
O1 C1 C2 116.7(3) 11_556 . ?
O1 C1 C2 116.7(3) . . ?
O1 C1 C2 116.7(3) 13 . ?
C3 C2 C1 120.9(3) 6_556 . ?
C3 C2 C1 120.9(3) 11_556 . ?
C3 C2 C1 120.9(3) 13 . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 C3 34.3(7) . 13 ?
C3 C2 C3 34.3(7) 11_556 6_556 ?
C3 C2 C3 107.4(7) 11_556 . ?
C3 C2 C3 118.2(7) 6_556 . ?
C3 C2 C3 107.4(7) 6_556 13 ?
C3 C2 C3 118.2(7) 11_556 13 ?
N2 C4 C4 110.8(4) . 11 ?
C2 C3 C3 120.9(3) . 14_565 ?
C2 C3 N1 119.0(19) . . ?
C3 C3 N1 118(2) 14_565 . ?
N2 C5 C5 111.0(6) . 11 ?
O2 N1 C3 133(3) . . ?
O3 N1 C3 109(3) . . ?
O3 N1 O2 117.8(13) . . ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 -0.040 311 24 toluene

_database_code_depnum_ccdc_archive 'CCDC 986886'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_DMOF
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            DMOF
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C22 H20 N2 O8 Zn2) 4(C3 H7 N O)'
_chemical_formula_sum            'C34 H48 N6 O12 Zn2'
_chemical_formula_weight         863.52
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C17 H24 N3 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x, -y, -z+1/2'
6 '-x, y, -z+1/2'
7 'y, x, -z+1/2'
8 '-y, -x, -z+1/2'
9 'x+1/2, y+1/2, z+1/2'
10 '-y+1/2, x+1/2, z+1/2'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y+1/2, -x+1/2, z+1/2'
13 'x+1/2, -y+1/2, -z+1'
14 '-x+1/2, y+1/2, -z+1'
15 'y+1/2, x+1/2, -z+1'
16 '-y+1/2, -x+1/2, -z+1'
17 '-x, -y, -z'
18 'y, -x, -z'
19 'x, y, -z'
20 '-y, x, -z'
21 '-x, y, z-1/2'
22 'x, -y, z-1/2'
23 '-y, -x, z-1/2'
24 'y, x, z-1/2'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'y+1/2, -x+1/2, -z+1/2'
27 'x+1/2, y+1/2, -z+1/2'
28 '-y+1/2, x+1/2, -z+1/2'
29 '-x+1/2, y+1/2, z'
30 'x+1/2, -y+1/2, z'
31 '-y+1/2, -x+1/2, z'
32 'y+1/2, x+1/2, z'

_cell_length_a                   15.0609(8)
_cell_length_b                   15.0609(8)
_cell_length_c                   19.2433(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4365.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1150
_cell_measurement_temperature    270.00(14)
_cell_measurement_theta_max      26.8700
_cell_measurement_theta_min      4.2500
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57880
_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    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            5404
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.20
_diffrn_ambient_temperature      270.00(14)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00    1.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4634  -57.0000    0.0000 81

#__ type_ start__ end____ width___ exp.time_
  2 omega  -63.00  -31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4634   19.0000  -90.0000 32

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.4634  -19.0000 -150.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0370018000
_diffrn_orient_matrix_UB_12      0.0255888000
_diffrn_orient_matrix_UB_13      0.0106219000
_diffrn_orient_matrix_UB_21      -0.0026182000
_diffrn_orient_matrix_UB_22      -0.0190900000
_diffrn_orient_matrix_UB_23      0.0336952000
_diffrn_orient_matrix_UB_31      0.0289105000
_diffrn_orient_matrix_UB_32      -0.0346624000
_diffrn_orient_matrix_UB_33      -0.0106112000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                882
_reflns_number_total             1349
_reflns_odcompleteness_completeness 88.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.10
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1349
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0863P)²+8.3113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1558
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-N2
 2.3 with sigma of 0.01
 O2-C6
 1.2 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4. Others
 Fixed Sof: C4(0.375) H4A(0.375) H4B(0.375) C5(0.375) H5A(0.375) H5B(0.375)
 O2(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.07668(4) 0.0321(3) Uani 1 4 d S . .
N1 N 0.0000 0.0000 0.1835(3) 0.0341(14) Uani 1 4 d S . .
O1 O 0.0551(2) -0.1217(2) 0.05751(16) 0.0579(9) Uani 1 1 d . . .
C2 C 0.1403(4) -0.2293(3) 0.0000 0.0380(12) Uani 1 2 d S . .
C3 C 0.1708(3) -0.2639(3) 0.0613(2) 0.0532(11) Uani 1 1 d . A .
H3 H 0.1478 -0.2436 0.1032 0.064 Uiso 1 1 calc R . .
C1 C 0.0783(4) -0.1520(4) 0.0000 0.0423(13) Uani 1 2 d S . .
C4 C 0.0744(10) -0.0513(13) 0.2099(6) 0.058(3) Uani 0.375 1 d PU A 1
H4A H 0.1289 -0.0171 0.2071 0.070 Uiso 0.375 1 calc PR A 1
H4B H 0.0818 -0.1054 0.1832 0.070 Uiso 0.375 1 calc PR A 1
C5 C 0.0889(8) 0.0174(14) 0.2113(7) 0.057(3) Uani 0.375 1 d PU . 2
H5A H 0.1018 0.0805 0.2100 0.069 Uiso 0.375 1 calc PR . 2
H5B H 0.1334 -0.0136 0.1841 0.069 Uiso 0.375 1 calc PR . 2
N2 N 0.3669(6) -0.1331(6) 0.1558(7) 0.175(5) Uiso 1 2 d SD . .
C7 C 0.3192(10) -0.0685(9) 0.1155(8) 0.245(7) Uiso 1 1 d . . .
H7A H 0.3594 -0.0392 0.0844 0.367 Uiso 1 1 calc R . .
H7B H 0.2928 -0.0256 0.1461 0.367 Uiso 1 1 calc R . .
H7C H 0.2735 -0.0976 0.0893 0.367 Uiso 1 1 calc R . .
C6 C 0.3328(16) -0.1672(16) 0.225(2) 0.318(15) Uiso 1 2 d SD . .
O2 O 0.2678(14) -0.1227(18) 0.2442(9) 0.269(11) Uiso 0.50 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0352(4) 0.0352(4) 0.0259(5) 0.000 0.000 0.000
N1 0.0341(19) 0.0341(19) 0.034(3) 0.000 0.000 0.000
O1 0.078(2) 0.0478(18) 0.0481(16) 0.0018(15) 0.0106(17) 0.0201(18)
C2 0.042(3) 0.037(3) 0.035(3) 0.000 0.000 0.009(2)
C3 0.063(3) 0.057(3) 0.040(2) 0.000(2) 0.010(2) 0.018(2)
C1 0.046(3) 0.040(3) 0.040(3) 0.000 0.000 0.004(2)
C4 0.058(7) 0.081(8) 0.035(5) 0.001(6) -0.004(5) 0.034(6)
C5 0.039(5) 0.089(8) 0.044(6) 0.004(7) -0.003(5) -0.001(6)

_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 Zn1 2.9511(15) 17 ?
Zn1 N1 2.056(6) . ?
Zn1 O1 2.045(3) 2 ?
Zn1 O1 2.045(3) 4 ?
Zn1 O1 2.045(3) . ?
Zn1 O1 2.045(3) 3 ?
N1 C4 1.453(11) . ?
N1 C4 1.453(11) 3 ?
N1 C4 1.453(11) 2 ?
N1 C4 1.453(11) 4 ?
N1 C5 1.466(12) 4 ?
N1 C5 1.466(12) 3 ?
N1 C5 1.466(12) . ?
N1 C5 1.466(12) 2 ?
O1 C1 1.248(4) . ?
C2 C3 1.369(5) . ?
C2 C3 1.369(5) 19 ?
C2 C1 1.491(7) . ?
C3 C3 1.391(9) 32_545 ?
C1 O1 1.248(4) 19 ?
C4 C4 1.62(3) 8 ?
C5 C5 1.58(3) 5 ?
N2 C7 1.436(13) . ?
N2 C7 1.436(13) 32_545 ?
N2 C6 1.52(3) . ?
C6 O2 1.241(9) 32_545 ?
C6 O2 1.241(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn1 180.0 . 17 ?
O1 Zn1 Zn1 79.61(9) 2 17 ?
O1 Zn1 Zn1 79.61(9) 4 17 ?
O1 Zn1 Zn1 79.61(9) . 17 ?
O1 Zn1 Zn1 79.61(9) 3 17 ?
O1 Zn1 N1 100.39(9) 3 . ?
O1 Zn1 N1 100.39(9) . . ?
O1 Zn1 N1 100.39(9) 2 . ?
O1 Zn1 N1 100.39(9) 4 . ?
O1 Zn1 O1 88.14(3) 2 3 ?
O1 Zn1 O1 88.14(3) 4 3 ?
O1 Zn1 O1 159.22(17) 4 2 ?
O1 Zn1 O1 159.22(17) 3 . ?
O1 Zn1 O1 88.14(3) 2 . ?
O1 Zn1 O1 88.14(3) 4 . ?
C4 N1 Zn1 110.5(5) . . ?
C4 N1 Zn1 110.5(5) 3 . ?
C4 N1 Zn1 110.5(5) 2 . ?
C4 N1 Zn1 110.5(5) 4 . ?
C4 N1 C4 139.1(10) . 3 ?
C4 N1 C4 139.1(10) 2 4 ?
C4 N1 C4 83.0(3) 2 . ?
C4 N1 C4 83.0(3) 4 . ?
C4 N1 C4 83.0(3) 4 3 ?
C4 N1 C4 83.0(3) 2 3 ?
C4 N1 C5 119.8(7) 3 4 ?
C4 N1 C5 119.8(7) 2 3 ?
C4 N1 C5 41.3(7) . 4 ?
C4 N1 C5 42.5(7) 3 3 ?
C4 N1 C5 41.3(7) 4 3 ?
C4 N1 C5 118.8(7) . 3 ?
C4 N1 C5 42.5(7) 4 4 ?
C4 N1 C5 41.3(7) 2 . ?
C4 N1 C5 42.5(7) 2 2 ?
C4 N1 C5 118.8(7) 4 2 ?
C4 N1 C5 118.8(7) 3 . ?
C4 N1 C5 42.5(7) . . ?
C4 N1 C5 119.8(7) 4 . ?
C4 N1 C5 118.8(7) 2 4 ?
C4 N1 C5 119.8(7) . 2 ?
C4 N1 C5 41.3(7) 3 2 ?
C5 N1 Zn1 111.4(5) 3 . ?
C5 N1 Zn1 111.4(5) 4 . ?
C5 N1 Zn1 111.4(5) 2 . ?
C5 N1 Zn1 111.4(5) . . ?
C5 N1 C5 137.2(11) 2 4 ?
C5 N1 C5 82.4(4) . 4 ?
C5 N1 C5 82.4(4) . 2 ?
C5 N1 C5 82.4(4) 4 3 ?
C5 N1 C5 82.4(4) 2 3 ?
C5 N1 C5 137.2(11) . 3 ?
C1 O1 Zn1 127.0(3) . . ?
C3 C2 C3 119.0(5) 19 . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C1 120.5(3) 19 . ?
C2 C3 C3 120.5(3) . 32_545 ?
O1 C1 O1 125.0(5) . 19 ?
O1 C1 C2 117.5(3) 19 . ?
O1 C1 C2 117.5(3) . . ?
N1 C4 C4 106.3(8) . 8 ?
N1 C5 C5 106.5(8) . 5 ?
C7 N2 C7 112.8(15) 32_545 . ?
C7 N2 C6 122.2(8) . . ?
C7 N2 C6 122.2(8) 32_545 . ?
O2 C6 N2 110(2) 32_545 . ?
O2 C6 N2 110(2) . . ?
O2 C6 O2 140(5) 32_545 . ?

_database_code_depnum_ccdc_archive 'CCDC 986887'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ndc-DMOF
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ndc-DMOF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 N2 O8 Zn2'
_chemical_formula_sum            'C30 H24 N2 O8 Zn2'
_chemical_formula_weight         671.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C15 H12 N O4 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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           127
_space_group_name_H-M_alt        'P 4/m b m'
_space_group_name_Hall           '-P 4 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y, x, z'
3 '-x, -y, z'
4 'y, -x, z'
5 'x+1/2, -y+1/2, -z'
6 '-x+1/2, y+1/2, -z'
7 'y+1/2, x+1/2, -z'
8 '-y+1/2, -x+1/2, -z'
9 '-x, -y, -z'
10 'y, -x, -z'
11 'x, y, -z'
12 '-y, x, -z'
13 '-x-1/2, y-1/2, z'
14 'x-1/2, -y-1/2, z'
15 '-y-1/2, -x-1/2, z'
16 'y-1/2, x-1/2, z'

_cell_length_a                   15.4195(4)
_cell_length_b                   15.4195(4)
_cell_length_c                   9.6416(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2292.39(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    290(1)
_cell_measurement_theta_max      29.3060
_cell_measurement_theta_min      3.7430
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85971
_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    0.972
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12583
_diffrn_reflns_theta_full        30.72
_diffrn_reflns_theta_max         30.72
_diffrn_reflns_theta_min         3.38
_diffrn_ambient_temperature      290.0(10)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9953
_diffrn_measured_fraction_theta_max 0.9953
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   46.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5080   77.0000    0.0000 89

#__ type_ start__ end____ width___ exp.time_
  2 omega  -56.00  -26.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5080  -57.0000 -180.0000 30

#__ type_ start__ end____ width___ exp.time_
  3 omega  -46.00    6.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5080   57.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega  -94.00   -3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.5080  -57.0000    0.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0349334000
_diffrn_orient_matrix_UB_12      -0.0129138000
_diffrn_orient_matrix_UB_13      0.0431154000
_diffrn_orient_matrix_UB_21      -0.0117308000
_diffrn_orient_matrix_UB_22      -0.0322429000
_diffrn_orient_matrix_UB_23      -0.0489203000
_diffrn_orient_matrix_UB_31      0.0275620000
_diffrn_orient_matrix_UB_32      -0.0301523000
_diffrn_orient_matrix_UB_33      0.0340192000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1188
_reflns_number_total             1827
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1827
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0748P)²+1.6338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1598
_refine_ls_wR_factor_ref         0.1704
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C4 \\sim C3 \\sim C5 \\sim C6: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(C7) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
3. Others
 Fixed Sof: C7(0.25) H7A(0.25) H7B(0.25) C9(0.25) H9A(0.25) H9B(0.25) C4(0.5)
 C3(0.5) H3(0.5) C5(0.5) H5(0.5) C6(0.5) H6(0.5) C8(0.25) H8A(0.25) H8B(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.0000 0.0000 0.15301(5) 0.0232(2) Uani 1 4 d S . .
O1 O 0.91201(15) 0.09446(15) 0.1142(3) 0.0559(7) Uani 1 1 d . . .
N1 N 1.0000 0.0000 0.3657(4) 0.0267(8) Uani 1 4 d S . .
C1 C 0.8889(2) 0.1224(2) 0.0000 0.0347(8) Uani 1 2 d S . .
C2 C 0.8235(3) 0.1951(3) 0.0000 0.0395(10) Uani 1 2 d S . .
C7 C 1.0847(9) 0.0363(13) 0.4210(11) 0.027(2) Uani 0.25 1 d PU . 1
H7A H 1.0925 0.0951 0.3874 0.033 Uiso 0.25 1 calc PR . 1
H7B H 1.1327 0.0015 0.3874 0.033 Uiso 0.25 1 calc PR . 1
C9 C 1.0732(10) -0.0578(12) 0.4194(13) 0.028(3) Uani 0.25 1 d PU . 2
H9A H 1.1284 -0.0365 0.3855 0.034 Uiso 0.25 1 calc PR . 2
H9B H 1.0653 -0.1165 0.3855 0.034 Uiso 0.25 1 calc PR . 2
C4 C 0.8370(4) 0.2725(4) -0.0751(9) 0.067(2) Uani 0.50 1 d PU . .
C3 C 0.7512(5) 0.1866(5) 0.0822(8) 0.065(2) Uani 0.50 1 d P . .
H3 H 0.7449 0.1379 0.1382 0.078 Uiso 0.50 1 calc PR . .
C5 C 0.9142(6) 0.2880(6) -0.1531(11) 0.103(3) Uani 0.50 1 d PU . .
H5 H 0.9595 0.2482 -0.1483 0.124 Uiso 0.50 1 calc PR . .
C6 C 0.9233(6) 0.3623(6) -0.2375(13) 0.125(4) Uani 0.50 1 d PU . .
H6 H 0.9722 0.3686 -0.2932 0.149 Uiso 0.50 1 calc PR . .
C8 C 1.0898(8) -0.0122(15) 0.4197(12) 0.027(2) Uani 0.25 1 d PU . 3
H8A H 1.1267 0.0342 0.3860 0.033 Uiso 0.25 1 calc PR . 3
H8B H 1.1130 -0.0667 0.3860 0.033 Uiso 0.25 1 calc PR . 3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0258(2) 0.0258(2) 0.0180(3) 0.000 0.000 0.000
O1 0.0676(15) 0.0630(15) 0.0372(12) 0.0047(11) 0.0003(11) 0.0404(13)
N1 0.0324(13) 0.0324(13) 0.0153(17) 0.000 0.000 0.000
C1 0.0344(18) 0.0324(18) 0.037(2) 0.000 0.000 0.0096(15)
C2 0.043(2) 0.041(2) 0.034(2) 0.000 0.000 0.0191(18)
C7 0.034(6) 0.028(6) 0.020(5) 0.001(5) 0.000(4) 0.001(5)
C9 0.031(6) 0.032(6) 0.021(5) 0.000(5) -0.001(4) -0.002(5)
C4 0.039(3) 0.046(3) 0.115(6) 0.026(4) 0.026(3) 0.019(3)
C3 0.063(4) 0.065(4) 0.066(4) 0.036(4) 0.033(4) 0.040(4)
C5 0.062(4) 0.082(5) 0.167(7) 0.052(5) 0.049(5) 0.026(4)
C6 0.083(5) 0.098(6) 0.193(9) 0.071(6) 0.072(6) 0.022(5)
C8 0.025(4) 0.039(6) 0.018(4) -0.002(5) 0.000(3) 0.004(5)

_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 Zn1 2.9504(10) 9_755 ?
Zn1 O1 2.025(2) 3_755 ?
Zn1 O1 2.025(2) 2_645 ?
Zn1 O1 2.025(2) . ?
Zn1 O1 2.025(2) 4_665 ?
Zn1 N1 2.050(4) . ?
O1 C1 1.235(3) . ?
N1 C7 1.518(11) 4_665 ?
N1 C7 1.518(11) 3_755 ?
N1 C7 1.518(11) . ?
N1 C7 1.518(11) 2_645 ?
N1 C9 1.528(12) 4_665 ?
N1 C9 1.528(12) 2_645 ?
N1 C9 1.528(12) . ?
N1 C9 1.528(12) 3_755 ?
N1 C8 1.492(11) 4_665 ?
N1 C8 1.492(11) 3_755 ?
N1 C8 1.492(11) 2_645 ?
N1 C8 1.492(11) . ?
C1 O1 1.235(3) 11 ?
C1 C2 1.507(5) . ?
C2 C4 1.412(7) . ?
C2 C4 1.412(7) 11 ?
C2 C3 1.374(7) 11 ?
C2 C3 1.374(7) . ?
C7 C7 1.52(2) 11_556 ?
C9 C9 1.55(2) 11_556 ?
C4 C4 1.406(11) 16_655 ?
C4 C5 1.428(10) . ?
C3 C4 1.874(11) 11 ?
C3 C3 1.409(11) 16_655 ?
C5 C6 1.412(11) . ?
C6 C6 1.332(16) 16_655 ?
C8 C8 1.55(2) 11_556 ?

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 Zn1 79.35(7) 2_645 9_755 ?
O1 Zn1 Zn1 79.35(7) 4_665 9_755 ?
O1 Zn1 Zn1 79.35(7) . 9_755 ?
O1 Zn1 Zn1 79.35(7) 3_755 9_755 ?
O1 Zn1 O1 88.04(3) 2_645 3_755 ?
O1 Zn1 O1 88.04(3) 4_665 . ?
O1 Zn1 O1 88.04(3) 2_645 . ?
O1 Zn1 O1 158.70(15) 3_755 . ?
O1 Zn1 O1 158.70(15) 4_665 2_645 ?
O1 Zn1 O1 88.04(3) 4_665 3_755 ?
O1 Zn1 N1 100.65(7) 3_755 . ?
O1 Zn1 N1 100.65(7) . . ?
O1 Zn1 N1 100.65(7) 2_645 . ?
O1 Zn1 N1 100.65(7) 4_665 . ?
N1 Zn1 Zn1 180.0 . 9_755 ?
C1 O1 Zn1 127.5(2) . . ?
C7 N1 C7 82.9(3) 4_665 3_755 ?
C7 N1 C7 82.9(3) 2_645 3_755 ?
C7 N1 C7 138.8(8) . 3_755 ?
C7 N1 C7 82.9(3) . 4_665 ?
C7 N1 C7 82.9(3) . 2_645 ?
C7 N1 C7 138.8(8) 2_645 4_665 ?
C7 N1 C9 107.5(6) 3_755 . ?
C7 N1 C9 26.7(6) 4_665 . ?
C7 N1 C9 130.9(6) 4_665 3_755 ?
C7 N1 C9 26.7(6) 2_645 3_755 ?
C7 N1 C9 107.5(6) 2_645 4_665 ?
C7 N1 C9 57.4(6) 4_665 4_665 ?
C7 N1 C9 26.7(6) 3_755 4_665 ?
C7 N1 C9 130.9(6) 2_645 . ?
C7 N1 C9 57.4(6) . . ?
C7 N1 C9 130.9(6) . 4_665 ?
C7 N1 C9 57.4(6) 3_755 3_755 ?
C7 N1 C9 130.9(6) 3_755 2_645 ?
C7 N1 C9 107.5(6) . 3_755 ?
C7 N1 C9 107.5(6) 4_665 2_645 ?
C7 N1 C9 26.7(6) . 2_645 ?
C7 N1 C9 57.4(6) 2_645 2_645 ?
C9 N1 C9 83.4(3) 2_645 3_755 ?
C9 N1 C9 83.4(3) 4_665 3_755 ?
C9 N1 C9 140.3(9) 2_645 4_665 ?
C9 N1 C9 83.4(3) 2_645 . ?
C9 N1 C9 83.4(3) 4_665 . ?
C9 N1 C9 140.3(9) 3_755 . ?
C8 N1 C7 129.0(6) . 3_755 ?
C8 N1 C7 55.0(6) 4_665 3_755 ?
C8 N1 C7 28.9(6) 2_645 2_645 ?
C8 N1 C7 129.0(6) 3_755 . ?
C8 N1 C7 109.2(6) 3_755 4_665 ?
C8 N1 C7 28.9(6) 4_665 4_665 ?
C8 N1 C7 109.2(6) 2_645 3_755 ?
C8 N1 C7 28.9(6) 3_755 3_755 ?
C8 N1 C7 129.0(6) 2_645 4_665 ?
C8 N1 C7 55.0(6) 3_755 2_645 ?
C8 N1 C7 129.0(6) 4_665 2_645 ?
C8 N1 C7 109.2(6) . 2_645 ?
C8 N1 C7 109.2(6) 4_665 . ?
C8 N1 C7 28.9(6) . . ?
C8 N1 C7 55.0(6) . 4_665 ?
C8 N1 C7 55.0(6) 2_645 . ?
C8 N1 C9 109.3(5) . 4_665 ?
C8 N1 C9 109.3(5) 4_665 3_755 ?
C8 N1 C9 28.7(5) 2_645 2_645 ?
C8 N1 C9 55.5(5) . 2_645 ?
C8 N1 C9 55.5(5) 3_755 4_665 ?
C8 N1 C9 28.7(5) 4_665 4_665 ?
C8 N1 C9 55.5(5) 2_645 3_755 ?
C8 N1 C9 129.8(5) . 3_755 ?
C8 N1 C9 109.3(5) 2_645 . ?
C8 N1 C9 28.7(5) . . ?
C8 N1 C9 55.5(5) 4_665 . ?
C8 N1 C9 129.8(5) 3_755 . ?
C8 N1 C9 129.8(5) 4_665 2_645 ?
C8 N1 C9 109.3(5) 3_755 2_645 ?
C8 N1 C9 28.7(5) 3_755 3_755 ?
C8 N1 C9 129.8(5) 2_645 4_665 ?
C8 N1 C8 83.0(3) 4_665 3_755 ?
C8 N1 C8 139.1(9) . 3_755 ?
C8 N1 C8 83.0(3) 2_645 3_755 ?
C8 N1 C8 83.0(3) . 4_665 ?
C8 N1 C8 139.1(9) 2_645 4_665 ?
C8 N1 C8 83.0(3) 2_645 . ?
O1 C1 O1 126.1(4) 11 . ?
O1 C1 C2 116.93(18) 11 . ?
O1 C1 C2 116.93(18) . . ?
C4 C2 C1 122.0(4) . . ?
C4 C2 C1 122.0(4) 11 . ?
C4 C2 C4 61.7(7) 11 . ?
C3 C2 C1 118.1(4) . . ?
C3 C2 C1 118.1(4) 11 . ?
C3 C2 C4 84.5(5) 11 . ?
C3 C2 C4 119.8(5) . . ?
C3 C2 C4 84.5(5) . 11 ?
C3 C2 C4 119.8(5) 11 11 ?
C3 C2 C3 70.5(8) 11 . ?
N1 C7 C7 110.6(4) . 11_556 ?
N1 C9 C9 109.8(5) . 11_556 ?
C2 C4 C5 122.3(6) . . ?
C4 C4 C2 119.6(3) 16_655 . ?
C4 C4 C5 118.1(4) 16_655 . ?
C2 C3 C4 48.6(4) . 11 ?
C2 C3 C3 120.4(3) . 16_655 ?
C3 C3 C4 90.0(2) 16_655 11 ?
C6 C5 C4 121.5(7) . . ?
C6 C6 C5 120.2(5) 16_655 . ?
N1 C8 C8 110.4(5) . 11_556 ?

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
0 0 -1 0.0689 -0.0008 0.0003 -0.9987 -0.0430 0.0489 -0.0340
-1 1 0 0.1186 -0.9994 0.9986 -0.0001 0.0220 -0.0205 -0.0577
1 1 0 0.0988 0.9997 0.9979 -0.0001 -0.0478 -0.0439 -0.0025
-1 -1 0 0.1718 -0.9997 -0.9979 0.0001 0.0478 0.0439 0.0025
1 -1 0 0.1496 0.9994 -0.9986 0.0001 -0.0220 0.0205 0.0577
0 0 1 0.0689 0.0008 -0.0003 0.9987 0.0430 -0.0489 0.0340

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 57 3 N,N-dimethylformamide
2 0.500 1.000 0.000 57 3 N,N-dimethylformamide
3 0.085 0.412 0.500 554 52 N,N-dimethylformamide

_database_code_depnum_ccdc_archive 'CCDC 986888'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Br-DMOF
_audit_creation_date             2013-08-05
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            Br-DMOF
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Br2 N2 O8 Zn2'
_chemical_formula_sum            'C22 H18 Br2 N2 O8 Zn2'
_chemical_formula_weight         728.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H9 Br N O4 Zn'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 'x, -y+1/2, -z'
4 '-x+1/2, y, -z'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z'
7 '-x, y-1/2, z'
8 'x-1/2, -y, z'

_cell_length_a                   16.3684(4)
_cell_length_b                   14.4237(3)
_cell_length_c                   9.6406(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2276.07(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3251
_cell_measurement_temperature    270(2)
_cell_measurement_theta_max      70.2600
_cell_measurement_theta_min      4.5840
_exptl_absorpt_coefficient_mu    3.598
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71954
_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    1.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             716
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6928
_diffrn_reflns_theta_full        70.36
_diffrn_reflns_theta_max         70.36
_diffrn_reflns_theta_min         4.59
_diffrn_ambient_temperature      270.15
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.9940
_diffrn_measured_fraction_theta_max 0.9940
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   -8.00   25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -120.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega   32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   77.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  5 omega   41.00  112.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   77.00  127.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega -144.00 -103.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000  -91.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   66.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -60.0000 29

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
 11 omega   61.00  111.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -61.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 12 omega   39.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -90.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   36.00   80.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -12.0000 -120.0000 44

#__ type_ start__ end____ width___ exp.time_
 15 omega  147.00  173.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -12.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -12.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 17 omega   38.00   70.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   50.00   76.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega  126.00  162.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 20 omega   89.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000 -180.0000 37

#__ type_ start__ end____ width___ exp.time_
 21 omega  147.00  173.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 22 omega   39.00   95.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  -90.0000 56
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0663864000
_diffrn_orient_matrix_UB_12      0.0749045000
_diffrn_orient_matrix_UB_13      0.0170668000
_diffrn_orient_matrix_UB_21      0.0239293000
_diffrn_orient_matrix_UB_22      0.0116199000
_diffrn_orient_matrix_UB_23      0.1536183000
_diffrn_orient_matrix_UB_31      0.0622471000
_diffrn_orient_matrix_UB_32      0.0752477000
_diffrn_orient_matrix_UB_33      -0.0407064000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1903
_reflns_number_total             2175
_reflns_odcompleteness_completeness 86.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_threshold_expression     >2sigma(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    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         2175
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0833P)²+3.1623P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 N1-C9 \\sim N1-C5 \\sim N1-C7 \\sim N1-C10 \\sim N1-C8 \\sim N1-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(Br2)
Uanis(C9) = Uanis(C5) = Uanis(C7) = Uanis(C10) = Uanis(C8) = Uanis(C6)
4. Others
 0.5*[Sof(Br1)+Sof(Br2)]+1*[Sof(H3)]=1 with esd of 0
 1*[Sof(H3)]+1*[Sof(H4)]=1.5 with esd of 0
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C6)=Sof(H6A)=
 Sof(H6B)=0.5*(1-FVAR(2))
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 0.5*FVAR(2)
 Sof(Br2)=0.5*(1-FVAR(3))
 Sof(Br1)=0.5*FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C5(H5A,H5B), C7(H7A,H7B), C10(H10A,H10B), C8(H8A,H8B), C6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.7500 0.2500 0.84645(5) 0.0245(2) Uani 1 2 d S . .
O1 O 0.66715(19) 0.1483(2) 0.8846(3) 0.0619(8) Uani 1 1 d . . .
O2 O 0.66003(18) 0.3428(2) 0.8877(3) 0.0620(9) Uani 1 1 d . . .
C2 C 0.5674(2) 0.0600(3) 0.9978(3) 0.0390(8) Uani 1 1 d . C .
C1 C 0.6373(2) 0.1272(2) 0.9985(3) 0.0361(7) Uani 1 1 d . . .
N1 N 0.7500 0.2500 0.6334(4) 0.0260(8) Uani 1 2 d SD . .
C3 C 0.5522(2) 0.0003(3) 0.8887(4) 0.0547(10) Uani 1 1 d . . .
H3 H 0.5872 0.0000 0.8127 0.066 Uiso 0.5894(11) 1 calc PR A 2
C4 C 0.5140(3) 0.0588(3) 1.1095(4) 0.0542(10) Uani 1 1 d . . .
H4 H 0.5230 0.0984 1.1841 0.065 Uiso 0.9106(11) 1 calc PR B 1
Br1 Br 0.62259(13) -0.02047(15) 0.7330(2) 0.1489(12) Uani 0.4106(11) 1 d P C 1
C9 C 0.7018(11) 0.3309(10) 0.5808(10) 0.0301(13) Uani 0.291(6) 1 d PD . 1
H9A H 0.7204 0.3874 0.6250 0.036 Uiso 0.291(6) 1 calc PR . 1
H9B H 0.6444 0.3225 0.6024 0.036 Uiso 0.291(6) 1 calc PR . 1
C5 C 0.7132(11) 0.1620(8) 0.5765(11) 0.0301(13) Uani 0.291(6) 1 d PD . 1
H5A H 0.6608 0.1509 0.6203 0.036 Uiso 0.291(6) 1 calc PR . 1
H5B H 0.7487 0.1101 0.5977 0.036 Uiso 0.291(6) 1 calc PR . 1
C7 C 0.6651(6) 0.2443(14) 0.5791(11) 0.0301(13) Uani 0.291(6) 1 d PD . 4
H7A H 0.6320 0.2925 0.6209 0.036 Uiso 0.291(6) 1 calc PR . 4
H7B H 0.6415 0.1848 0.6034 0.036 Uiso 0.291(6) 1 calc PR . 4
C10 C 0.7374(17) 0.3454(9) 0.5786(15) 0.0301(13) Uani 0.209(6) 1 d PD . 3
H10A H 0.7707 0.3893 0.6298 0.036 Uiso 0.209(6) 1 calc PR . 3
H10B H 0.6805 0.3633 0.5882 0.036 Uiso 0.209(6) 1 calc PR . 3
C8 C 0.6715(9) 0.2898(18) 0.5804(14) 0.0301(13) Uani 0.209(6) 1 d PD . 2
H8A H 0.6584 0.3463 0.6304 0.036 Uiso 0.209(6) 1 calc PR . 2
H8B H 0.6273 0.2460 0.5943 0.036 Uiso 0.209(6) 1 calc PR . 2
C6 C 0.6819(12) 0.1888(16) 0.5785(14) 0.0301(13) Uani 0.209(6) 1 d PD . 2
H6A H 0.6314 0.2017 0.6275 0.036 Uiso 0.209(6) 1 calc PR . 2
H6B H 0.6955 0.1240 0.5920 0.036 Uiso 0.209(6) 1 calc PR . 2
Br2 Br 0.5070(6) 0.1329(7) 1.2758(10) 0.1489(12) Uani 0.0894(11) 1 d P C 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0244(3) 0.0309(4) 0.0182(3) 0.000 0.000 0.00007(19)
O1 0.0719(18) 0.078(2) 0.0354(13) -0.0003(13) 0.0044(13) -0.0492(17)
O2 0.0679(18) 0.085(2) 0.0328(13) -0.0081(13) -0.0018(12) 0.0478(17)
C2 0.0353(17) 0.0444(19) 0.0374(18) -0.0003(13) 0.0007(12) -0.0147(15)
C1 0.0331(15) 0.0357(16) 0.0395(18) 0.0011(12) -0.0005(12) -0.0082(14)
N1 0.0291(19) 0.0320(19) 0.0168(15) 0.000 0.000 0.0003(13)
C3 0.053(2) 0.068(3) 0.0433(19) -0.0164(18) 0.0204(17) -0.027(2)
C4 0.059(2) 0.064(2) 0.0394(18) -0.0166(17) 0.0096(17) -0.027(2)
Br1 0.1602(17) 0.1450(16) 0.1414(15) -0.0977(13) 0.1167(14) -0.1087(14)
C9 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
C5 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
C7 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
C10 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
C8 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
C6 0.031(4) 0.033(3) 0.026(2) -0.001(2) 0.001(2) -0.003(3)
Br2 0.1602(17) 0.1450(16) 0.1414(15) -0.0977(13) 0.1167(14) -0.1087(14)

_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 Zn1 2.9606(10) 3_557 ?
Zn1 O1 2.031(2) . ?
Zn1 O1 2.031(2) 2_655 ?
Zn1 O2 2.029(2) 2_655 ?
Zn1 O2 2.029(2) . ?
Zn1 N1 2.054(4) . ?
O1 C1 1.240(4) . ?
O2 C1 1.237(4) 3_557 ?
C2 C1 1.499(5) . ?
C2 C3 1.382(5) . ?
C2 C4 1.387(5) . ?
C1 O2 1.237(4) 3_557 ?
N1 C9 1.497(9) 2_655 ?
N1 C9 1.497(9) . ?
N1 C5 1.508(9) . ?
N1 C5 1.508(9) 2_655 ?
N1 C7 1.487(9) . ?
N1 C7 1.487(9) 2_655 ?
N1 C10 1.489(11) . ?
N1 C10 1.489(11) 2_655 ?
N1 C8 1.498(11) . ?
N1 C8 1.498(11) 2_655 ?
N1 C6 1.518(11) . ?
N1 C6 1.518(11) 2_655 ?
C3 C4 1.379(5) 5_657 ?
C3 Br1 1.916(4) . ?
C4 C3 1.379(5) 5_657 ?
C4 Br2 1.930(7) . ?
C9 C5 1.531(16) 3_556 ?
C5 C9 1.531(16) 3_556 ?
C7 C7 1.53(2) 3_556 ?
C10 C10 1.57(3) 4_656 ?
C8 C6 1.57(2) 3_556 ?
C6 C8 1.57(2) 3_556 ?

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 Zn1 79.57(8) . 3_557 ?
O1 Zn1 Zn1 79.57(8) 2_655 3_557 ?
O1 Zn1 O1 159.14(15) . 2_655 ?
O1 Zn1 N1 100.43(8) . . ?
O1 Zn1 N1 100.43(8) 2_655 . ?
O2 Zn1 Zn1 78.70(8) . 3_557 ?
O2 Zn1 Zn1 78.70(8) 2_655 3_557 ?
O2 Zn1 O1 88.45(16) . 2_655 ?
O2 Zn1 O1 88.45(16) 2_655 . ?
O2 Zn1 O1 87.48(16) . . ?
O2 Zn1 O1 87.48(16) 2_655 2_655 ?
O2 Zn1 O2 157.40(15) 2_655 . ?
O2 Zn1 N1 101.30(8) 2_655 . ?
O2 Zn1 N1 101.30(8) . . ?
N1 Zn1 Zn1 180.0 . 3_557 ?
C1 O1 Zn1 126.9(2) . . ?
C1 O2 Zn1 128.5(2) 3_557 . ?
C3 C2 C1 123.0(3) . . ?
C3 C2 C4 118.0(3) . . ?
C4 C2 C1 119.0(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 O1 125.5(3) 3_557 . ?
O2 C1 C2 117.3(3) 3_557 . ?
C9 N1 C9 140.4(8) 2_655 . ?
C9 N1 C5 108.8(6) . . ?
C9 N1 C5 108.8(6) 2_655 2_655 ?
C9 N1 C5 55.4(6) 2_655 . ?
C9 N1 C5 55.4(6) . 2_655 ?
C9 N1 C8 29.9(7) 2_655 2_655 ?
C9 N1 C8 129.5(7) 2_655 . ?
C9 N1 C8 29.9(7) . . ?
C9 N1 C8 129.5(7) . 2_655 ?
C9 N1 C6 79.4(8) 2_655 . ?
C9 N1 C6 87.0(8) 2_655 2_655 ?
C9 N1 C6 87.0(8) . . ?
C9 N1 C6 79.4(8) . 2_655 ?
C5 N1 C5 137.3(8) . 2_655 ?
C5 N1 C6 24.5(6) 2_655 2_655 ?
C5 N1 C6 131.0(6) 2_655 . ?
C5 N1 C6 131.0(6) . 2_655 ?
C5 N1 C6 24.5(6) . . ?
C7 N1 C9 109.3(6) 2_655 . ?
C7 N1 C9 55.3(6) 2_655 2_655 ?
C7 N1 C9 109.3(6) . 2_655 ?
C7 N1 C9 55.3(6) . . ?
C7 N1 C5 56.8(6) . . ?
C7 N1 C5 106.9(6) 2_655 . ?
C7 N1 C5 56.8(6) 2_655 2_655 ?
C7 N1 C5 106.9(6) . 2_655 ?
C7 N1 C7 138.7(9) 2_655 . ?
C7 N1 C10 87.3(8) . 2_655 ?
C7 N1 C10 78.3(8) 2_655 2_655 ?
C7 N1 C10 78.3(8) . . ?
C7 N1 C10 87.3(8) 2_655 . ?
C7 N1 C8 131.3(7) 2_655 . ?
C7 N1 C8 25.8(7) 2_655 2_655 ?
C7 N1 C8 131.3(7) . 2_655 ?
C7 N1 C8 25.8(7) . . ?
C7 N1 C6 32.7(7) . . ?
C7 N1 C6 32.7(7) 2_655 2_655 ?
C7 N1 C6 126.6(7) . 2_655 ?
C7 N1 C6 126.6(7) 2_655 . ?
C10 N1 C9 132.3(7) . 2_655 ?
C10 N1 C9 24.0(6) 2_655 2_655 ?
C10 N1 C9 24.0(6) . . ?
C10 N1 C9 132.3(7) 2_655 . ?
C10 N1 C5 126.4(8) . . ?
C10 N1 C5 31.6(7) 2_655 . ?
C10 N1 C5 31.6(7) . 2_655 ?
C10 N1 C5 126.4(8) 2_655 2_655 ?
C10 N1 C10 138.4(12) 2_655 . ?
C10 N1 C8 53.5(9) . . ?
C10 N1 C8 110.6(9) 2_655 . ?
C10 N1 C8 53.5(9) 2_655 2_655 ?
C10 N1 C8 110.6(9) . 2_655 ?
C10 N1 C6 56.0(9) 2_655 . ?
C10 N1 C6 56.0(9) . 2_655 ?
C10 N1 C6 108.2(9) 2_655 2_655 ?
C10 N1 C6 108.2(9) . . ?
C8 N1 C5 84.0(8) 2_655 . ?
C8 N1 C5 81.7(8) . . ?
C8 N1 C5 84.0(8) . 2_655 ?
C8 N1 C5 81.7(9) 2_655 2_655 ?
C8 N1 C8 140.1(11) 2_655 . ?
C8 N1 C6 58.2(9) 2_655 2_655 ?
C8 N1 C6 58.2(9) . . ?
C8 N1 C6 106.8(9) . 2_655 ?
C8 N1 C6 106.8(9) 2_655 . ?
C6 N1 C6 139.2(11) . 2_655 ?
C2 C3 Br1 125.8(3) . . ?
C4 C3 C2 121.2(3) 5_657 . ?
C4 C3 Br1 112.7(3) 5_657 . ?
C2 C4 Br2 132.5(3) . . ?
C3 C4 C2 120.8(3) 5_657 . ?
C3 C4 Br2 106.6(3) 5_657 . ?
N1 C9 C5 108.9(8) . 3_556 ?
N1 C5 C9 110.7(7) . 3_556 ?
N1 C7 C7 110.1(5) . 3_556 ?
N1 C10 C10 107.8(9) . 4_656 ?
N1 C8 C6 108.3(10) . 3_556 ?
N1 C6 C8 107.8(11) . 3_556 ?

_platon_squeeze_details          
;
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.250 -0.022 499 83 N,N-dimethylformamide
2 0.750 0.750 -0.022 499 83 N,N-dimethylformamide

_database_code_depnum_ccdc_archive 'CCDC 986889'
