# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

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

data_Zn-hox-0_120K
_database_code_depnum_ccdc_archive 'CCDC 1469426'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_audit_creation_date             2016-02-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 O6 Zn, H5 N2'
_chemical_formula_sum            'C3 H8 N2 O6 Zn'
_chemical_formula_weight         233.48
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 O6 C3 N2 H8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.6706(2)
_cell_length_b                   7.72008(19)
_cell_length_c                   11.4872(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     768.93(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6673
_cell_measurement_temperature    123(3)
_cell_measurement_theta_max      45.1660
_cell_measurement_theta_min      1.7810
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.5448
_exptl_crystal_size_mid          0.4692
_exptl_crystal_size_min          0.2716
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17865
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.249
_diffrn_reflns_theta_min         1.773
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -117.00  -35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0078 -178.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega -106.00   58.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0078   19.0000  -30.0000 164

#__ type_ start__ end____ width___ exp.time_
  3 omega  100.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857  111.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  4 omega  100.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857  111.0000   90.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega  100.00  147.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857  111.0000   60.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega -147.00  -79.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232 -111.0000  -30.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega -139.00  -30.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232  -61.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  8 omega  -48.00   17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232   30.0000 -120.0000 65

#__ type_ start__ end____ width___ exp.time_
  9 omega -132.00  -32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232  178.0000  -90.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega  -33.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.0703  111.0000   79.0000 47

#__ type_ start__ end____ width___ exp.time_
 11 omega -101.00    9.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0078  -55.0000 -141.0000 110

#__ type_ start__ end____ width___ exp.time_
 12 omega -142.00  -78.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232  -45.0000  120.0000 64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0183510000
_diffrn_orient_matrix_UB_12      -0.0473518000
_diffrn_orient_matrix_UB_13      -0.0510209000
_diffrn_orient_matrix_UB_21      0.0512818000
_diffrn_orient_matrix_UB_22      0.0527624000
_diffrn_orient_matrix_UB_23      -0.0326168000
_diffrn_orient_matrix_UB_31      0.0610478000
_diffrn_orient_matrix_UB_32      -0.0584626000
_diffrn_orient_matrix_UB_33      0.0119922000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                5169
_reflns_number_total             5935
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.750
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Flack x determined using 2043 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(6)
_refine_ls_extinction_coef       0.0463(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         5935
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0233
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+0.0654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0512
_refine_ls_wR_factor_ref         0.0541
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.541(10) 0.459(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 N2-H2B
 1.01 with sigma of 0.02
 H2B-H2A
 1.49 with sigma of 0.04
 N1-H2B = N1-H2A
 1.97 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
Uiso(H2B) = Uiso(H2A) = Uiso(H1C)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C4(H4)
5.b Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.47041(2) -0.00015(2) 0.31512(4) 0.00591(3) Uani 1 1 d . . . . .
O1 O 0.25912(10) 0.08195(12) 0.38689(9) 0.00990(13) Uani 1 1 d . . . . .
O2 O 0.68505(10) -0.07817(12) 0.24877(10) 0.01075(14) Uani 1 1 d . . . . .
O3 O 0.37500(10) -0.22944(12) 0.24788(9) 0.00986(13) Uani 1 1 d . . . . .
O4 O 0.56780(11) 0.22624(12) 0.38594(9) 0.01062(14) Uani 1 1 d . . . . .
O5 O 0.44405(12) 0.14250(13) 0.16011(8) 0.00966(13) Uani 1 1 d . . . . .
O6 O 0.51274(13) -0.13739(14) 0.46952(9) 0.01185(15) Uani 1 1 d . . . . .
C7 C 0.46809(16) 0.06340(15) 0.06560(12) 0.01010(17) Uani 1 1 d . . . . .
H7 H 0.4718 -0.0570 0.0674 0.012 Uiso 1 1 calc R . . . .
C3 C 0.23963(14) -0.27629(16) 0.27379(12) 0.01040(17) Uani 1 1 d . . . . .
H3 H 0.1771 -0.1984 0.3136 0.012 Uiso 1 1 calc R . . . .
C4 C 0.18843(14) 0.20970(16) 0.34389(12) 0.01085(17) Uani 1 1 d . . . . .
H4 H 0.2284 0.2596 0.2767 0.013 Uiso 1 1 calc R . . . .
N1 N 0.43644(18) -0.50593(14) 0.08368(14) 0.01154(19) Uani 1 1 d D . . . .
H1A H 0.3658 -0.4930 0.0281 0.014 Uiso 1 1 calc GR . . . .
H1B H 0.4250 -0.4229 0.1367 0.014 Uiso 1 1 calc GR . . . .
H1C H 0.4247 -0.6089 0.1173 0.014 Uiso 1 1 calc GR . . . .
N2 N 0.58904(18) -0.49449(18) 0.03296(19) 0.0182(3) Uani 1 1 d D . . . .
H2A H 0.587(3) -0.406(4) -0.014(3) 0.022 Uiso 1 1 d DR . . . .
H2B H 0.592(3) -0.595(3) -0.017(2) 0.022 Uiso 1 1 d DR . . . .

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 0.00698(4) 0.00559(4) 0.00517(4) 0.00002(3) 0.00046(5) 0.00001(3)
O1 0.0102(3) 0.0088(3) 0.0108(3) 0.0013(3) 0.0017(3) 0.0028(2)
O2 0.0093(3) 0.0086(3) 0.0144(4) 0.0021(3) 0.0023(3) 0.0028(2)
O3 0.0090(3) 0.0092(3) 0.0113(3) -0.0018(3) 0.0015(3) -0.0025(2)
O4 0.0110(3) 0.0100(3) 0.0108(3) -0.0014(3) 0.0025(3) -0.0037(3)
O5 0.0140(3) 0.0099(3) 0.0051(3) -0.0002(3) 0.0009(3) 0.0016(3)
O6 0.0198(4) 0.0100(3) 0.0057(3) -0.0001(3) -0.0021(3) 0.0018(3)
C7 0.0151(4) 0.0086(3) 0.0066(3) -0.0005(4) 0.0001(3) 0.0006(3)
C3 0.0102(4) 0.0085(4) 0.0125(4) -0.0022(4) 0.0025(3) -0.0017(3)
C4 0.0123(4) 0.0097(4) 0.0106(4) 0.0021(3) 0.0036(3) 0.0028(3)
N1 0.0131(4) 0.0104(4) 0.0111(4) 0.0006(3) 0.0003(4) 0.0021(3)
N2 0.0132(5) 0.0194(6) 0.0219(7) 0.0043(5) 0.0038(4) 0.0021(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 O1 2.1066(9) . ?
Zn1 O2 2.0994(9) . ?
Zn1 O3 2.1011(9) . ?
Zn1 O4 2.1046(10) . ?
Zn1 O5 2.1061(10) . ?
Zn1 O6 2.0983(11) . ?
O1 C4 1.2619(15) . ?
O2 C3 1.2526(15) 4_545 ?
O3 C3 1.2637(15) . ?
O4 C4 1.2537(15) 4 ?
O5 C7 1.2629(16) . ?
O6 C7 1.2539(17) 2_655 ?
C7 O6 1.2539(17) 2_654 ?
C3 O2 1.2526(15) 4_445 ?
C4 O4 1.2537(15) 4_455 ?
N1 N2 1.448(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Zn1 O1 177.95(5) . . ?
O2 Zn1 O3 88.50(4) . . ?
O2 Zn1 O4 91.32(4) . . ?
O2 Zn1 O5 86.52(4) . . ?
O3 Zn1 O1 93.15(4) . . ?
O3 Zn1 O4 178.64(5) . . ?
O3 Zn1 O5 94.99(4) . . ?
O4 Zn1 O1 87.01(4) . . ?
O4 Zn1 O5 86.34(4) . . ?
O5 Zn1 O1 94.54(4) . . ?
O6 Zn1 O1 88.47(4) . . ?
O6 Zn1 O2 90.40(4) . . ?
O6 Zn1 O3 87.37(4) . . ?
O6 Zn1 O4 91.29(4) . . ?
O6 Zn1 O5 176.06(4) . . ?
C4 O1 Zn1 120.29(8) . . ?
C3 O2 Zn1 120.60(8) 4_545 . ?
C3 O3 Zn1 121.35(8) . . ?
C4 O4 Zn1 120.89(9) 4 . ?
C7 O5 Zn1 117.13(8) . . ?
C7 O6 Zn1 122.49(9) 2_655 . ?
O6 C7 O5 123.94(11) 2_654 . ?
O2 C3 O3 123.61(12) 4_445 . ?
O4 C4 O1 124.25(12) 4_455 . ?

_shelx_res_file                  
;
    sk15_20_1_120k_full_finalize1.res created by SHELXL-2014/7

TITL SK15_20_1_120K_full_finalize1 in Pna21 #33
REM reset to Pna21 #33
CELL 0.71073 8.670574 7.720079 11.487248 90 90 90
ZERR 4 0.000225 0.000188 0.000258 0 0 0
LATT -1
SYMM -X,-Y,0.5+Z
SYMM 0.5-X,0.5+Y,0.5+Z
SYMM 0.5+X,0.5-Y,+Z
SFAC C H N O Zn
UNIT 12 32 8 24 4
DFIX 1.01 N2 H2b
DANG 1.49 H2b H2a
DANG 1.97 N1 H2b N1 H2a
EADP H2b H2a H1c

L.S. 50
PLAN  20
BOND
fmap 2
ACTA
TWIN -1 0 0 0 1 0 0 0 -1 2
REM <olex2.extras>
REM <HklSrc "%.\\SK15_20_1_120K_full_finalize1.hkl">
REM </olex2.extras>

WGHT    0.021400    0.065400
EXTI    0.046290
BASF   0.45879
FVAR       8.57535
ZN1   5    0.470414   -0.000145    0.315119    11.00000    0.00698    0.00559 =
         0.00517    0.00002    0.00046    0.00001
O1    4    0.259119    0.081953    0.386889    11.00000    0.01015    0.00875 =
         0.01078    0.00131    0.00173    0.00279
O2    4    0.685053   -0.078170    0.248765    11.00000    0.00929    0.00855 =
         0.01442    0.00212    0.00229    0.00282
O3    4    0.375001   -0.229441    0.247884    11.00000    0.00903    0.00920 =
         0.01134   -0.00180    0.00155   -0.00246
O4    4    0.567799    0.226237    0.385940    11.00000    0.01104    0.01004 =
         0.01080   -0.00141    0.00248   -0.00368
O5    4    0.444050    0.142502    0.160109    11.00000    0.01400    0.00986 =
         0.00513   -0.00015    0.00088    0.00161
O6    4    0.512736   -0.137393    0.469516    11.00000    0.01985    0.01004 =
         0.00567   -0.00014   -0.00210    0.00180
C7    1    0.468086    0.063399    0.065601    11.00000    0.01513    0.00856 =
         0.00660   -0.00048    0.00006    0.00064
AFIX  43
H7    2    0.471783   -0.056965    0.067378    11.00000   -1.20000
AFIX   0
C3    1    0.239634   -0.276285    0.273789    11.00000    0.01019    0.00851 =
         0.01250   -0.00224    0.00248   -0.00170
AFIX  43
H3    2    0.177090   -0.198412    0.313624    11.00000   -1.20000
AFIX   0
C4    1    0.188429    0.209703    0.343894    11.00000    0.01225    0.00969 =
         0.01060    0.00212    0.00358    0.00284
AFIX  43
H4    2    0.228404    0.259572    0.276657    11.00000   -1.20000
AFIX   0

N1    3    0.436441   -0.505929    0.083677    11.00000    0.01312    0.01037 =
         0.01112    0.00058    0.00031    0.00210
AFIX 137
H1A   2    0.365813   -0.492973    0.028135    11.00000   -1.20000
H1B   2    0.425006   -0.422907    0.136734    11.00000   -1.20000
H1C   2    0.424739   -0.608936    0.117327    11.00000   -1.20000
AFIX   0
N2    3    0.589043   -0.494490    0.032955    11.00000    0.01321    0.01943 =
         0.02193    0.00433    0.00382    0.00211
H2A   2    0.587112   -0.406027   -0.014297    11.00000   -1.20000
H2B   2    0.591750   -0.594626   -0.017182    11.00000   -1.20000
HKLF 4

REM  SK15_20_1_120K_full_finalize1 in Pna21 #33
REM R1 =  0.0233 for    5169 Fo > 4sig(Fo)  and  0.0299 for all    5935 data
REM    118 parameters refined using      5 restraints

END

WGHT      0.0214      0.0654

REM Highest difference peak  0.750,  deepest hole -0.802,  1-sigma level  0.086
Q1    1   0.4101  0.0208  0.3159  11.00000  0.05    0.75
Q2    1   0.5322 -0.0164  0.3154  11.00000  0.05    0.67
Q3    1   0.5252 -0.1040  0.5173  11.00000  0.05    0.50
Q4    1   0.4697  0.0153  0.3619  11.00000  0.05    0.48
Q5    1   0.4682 -0.0090  0.2690  11.00000  0.05    0.48
Q6    1   0.4709  0.0831  0.3161  11.00000  0.05    0.47
Q7    1   0.4612 -0.0795  0.3156  11.00000  0.05    0.45
Q8    1   0.5153 -0.2340  0.4703  11.00000  0.05    0.41
Q9    1   0.4853  0.1234  0.2173  11.00000  0.05    0.39
Q10   1   0.4704  0.0826  0.1208  11.00000  0.05    0.38
Q11   1   0.2155 -0.3531  0.2761  11.00000  0.05    0.37
Q12   1   0.4412  0.1226  0.1124  11.00000  0.05    0.36
Q13   1   0.6404  0.2356  0.3841  11.00000  0.05    0.36
Q14   1   0.5132  0.0973  0.1201  11.00000  0.05    0.35
Q15   1   0.4478  0.2203  0.1641  11.00000  0.05    0.35
Q16   1   0.2276  0.1458  0.3620  11.00000  0.05    0.34
Q17   1   0.3048 -0.2603  0.2662  11.00000  0.05    0.33
Q18   1   0.5148  0.1614  0.1669  11.00000  0.05    0.32
Q19   1   0.4465  0.0785  0.1887  11.00000  0.05    0.32
Q20   1   0.3685  0.1791  0.1665  11.00000  0.05    0.31
;
_shelx_res_checksum              34487
_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 0 0.2920 -1.0008 -0.9990 -0.0001 0.0657 -0.1040 -0.0027
1 1 0 0.2038 1.0008 0.9990 0.0001 -0.0657 0.1040 0.0027
1 -1 0 0.1424 0.9971 -0.9996 -0.0015 0.0291 -0.0016 0.1193
0 0 -1 0.1678 0.0004 0.0001 -0.9989 0.0509 0.0326 -0.0120
0 0 1 0.1038 -0.0004 -0.0001 0.9989 -0.0509 -0.0326 0.0120
-1 1 0 0.3268 -0.9971 0.9996 0.0015 -0.0291 0.0016 -0.1193
-1 0 0 0.4033 -0.9990 0.0003 0.0007 0.0183 -0.0512 -0.0610
2 -2 -5 0.1644 1.9961 -1.9985 -4.9973 0.3130 0.1599 0.1788

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.541(10)
2 0.459(10)

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

data_Zn-hox-48_120K
_database_code_depnum_ccdc_archive 'CCDC 1469427'
_audit_update_record             
;
2016-03-18 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
_audit_creation_date             2016-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H3 O6 Zn, H4.5 N1.5 O0.5'
_chemical_formula_sum            'C3 H7.50 N1.50 O6.50 Zn'
_chemical_formula_weight         233.97
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Zn1 O6.5 N1.5 H7 C3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.61779(12)
_cell_length_b                   7.73073(10)
_cell_length_c                   11.50052(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     766.186(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5878
_cell_measurement_temperature    119.8(6)
_cell_measurement_theta_max      45.2920
_cell_measurement_theta_min      3.5350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.205
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.443
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.2905
_exptl_crystal_size_mid          0.2851
_exptl_crystal_size_min          0.231
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18244
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.478
_diffrn_reflns_theta_min         1.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.8(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1183
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -67.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1328   77.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1328   77.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
  3 omega  -67.00   54.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1328   77.0000  150.0000 121

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857   77.0000 -120.0000 121

#__ type_ start__ end____ width___ exp.time_
  5 omega   23.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857   77.0000  -90.0000 121

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00  144.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       63.7857   77.0000 -180.0000 121

#__ type_ start__ end____ width___ exp.time_
  7 omega -106.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.7232   77.0000  150.0000 122

#__ type_ start__ end____ width___ exp.time_
  8 omega   -9.00   96.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.1953   57.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       25.1953   96.0000  177.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0702531000
_diffrn_orient_matrix_UB_12      -0.0461682000
_diffrn_orient_matrix_UB_13      -0.0083533000
_diffrn_orient_matrix_UB_21      0.0425640000
_diffrn_orient_matrix_UB_22      0.0724268000
_diffrn_orient_matrix_UB_23      0.0204164000
_diffrn_orient_matrix_UB_31      -0.0049723000
_diffrn_orient_matrix_UB_32      -0.0324042000
_diffrn_orient_matrix_UB_33      0.0575723000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4821
_reflns_number_total             5999
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34i (release 04-08-2014 CrysAlis171 .NET)
(compiled Aug  4 2014,14:34:23)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 1845 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         5999
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0232P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0581
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.58144 0.41856
2. Fixed Uiso
 At 1.5 times of:
  All N(H,H) groups, All N(H,H,H) groups, All O(H) groups
3. Restrained distances
 N2-H2A
 0.87 with sigma of 0.02
 N2-H2B
 0.87 with sigma of 0.02
 N1-H1A = N1-H1B = N1-H1C
 0.87 with sigma of 0.001
 O7-H7
 0.82 with sigma of 0.02
 N1-H2B = N1-H1A
 1.95 with sigma of 0.04
4. Others
 Sof(N2)=Sof(H2A)=Sof(H2B)=1-FVAR(1)
 Sof(O7)=Sof(H7)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.02908(2) -0.00100(2) 0.17014(4) 0.00723(3) Uani 1 1 d . . . . .
O1 O 0.05646(14) 0.14109(16) 0.01494(10) 0.01162(17) Uani 1 1 d . . . . .
O2 O 0.24369(13) 0.07861(14) 0.24128(10) 0.01143(17) Uani 1 1 d . . . . .
O3 O -0.18783(13) -0.07563(15) 0.10473(11) 0.01227(18) Uani 1 1 d . . . . .
O4 O -0.06322(14) 0.23053(15) 0.23969(11) 0.01255(18) Uani 1 1 d . . . . .
O5 O -0.01323(15) -0.13491(16) 0.32493(10) 0.01362(19) Uani 1 1 d . . . . .
O6 O 0.12296(13) -0.23014(15) 0.10218(11) 0.01142(17) Uani 1 1 d . . . . .
O7 O -0.0818(15) 0.539(2) -0.1115(12) 0.0245(19) Uani 0.50(4) 1 d D . P A 2
H7 H -0.065(13) 0.578(10) -0.176(4) 0.037 Uiso 0.50(4) 1 d DR . P A 2
N1 N 0.0620(2) 0.49380(19) -0.06203(15) 0.0128(2) Uani 1 1 d D . . . .
H1A H 0.082(4) 0.567(3) -0.0065(18) 0.019 Uiso 1 1 d DR . . . .
H1B H 0.058(4) 0.3914(15) -0.031(2) 0.019 Uiso 1 1 d DR . . . .
H1C H 0.136(3) 0.505(3) -0.113(2) 0.019 Uiso 1 1 d DR . . . .
N2 N -0.0920(18) 0.4987(19) -0.1145(15) 0.0227(14) Uani 0.50(4) 1 d D . P A 1
H2A H -0.083(14) 0.598(6) -0.151(7) 0.034 Uiso 0.50(4) 1 d DR . P A 1
H2B H -0.095(6) 0.410(6) -0.160(5) 0.034 Uiso 0.50(4) 1 d DR . P A 1
C1 C 0.0328(2) 0.06170(19) -0.07953(14) 0.0120(2) Uani 1 1 d . . . . .
H1 H 0.0299 -0.0585 -0.0777 0.005(5) Uiso 1 1 calc R . . . .
C2 C 0.31320(19) 0.2080(2) 0.19965(14) 0.0128(2) Uani 1 1 d . . . . .
H2 H 0.2699 0.2614 0.1349 0.015(7) Uiso 1 1 calc R . . . .
C3 C -0.2438(2) -0.2188(2) 0.13241(15) 0.0148(3) Uani 1 1 d . . . . .
H3 H -0.1837 -0.2923 0.1780 0.021(6) Uiso 1 1 calc R . . . .

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 0.00767(4) 0.00671(5) 0.00731(5) 0.00000(4) -0.00050(6) 0.00003(4)
O1 0.0160(5) 0.0105(4) 0.0083(4) -0.0002(3) -0.0006(3) -0.0019(4)
O2 0.0109(4) 0.0095(4) 0.0140(4) 0.0011(3) -0.0014(3) -0.0024(3)
O3 0.0102(4) 0.0096(4) 0.0170(5) 0.0023(4) -0.0020(3) -0.0025(3)
O4 0.0125(4) 0.0118(4) 0.0133(4) -0.0019(4) -0.0035(3) 0.0043(3)
O5 0.0211(6) 0.0118(5) 0.0081(4) -0.0003(4) 0.0021(4) -0.0019(4)
O6 0.0104(4) 0.0105(4) 0.0134(4) -0.0019(4) -0.0011(3) 0.0026(3)
O7 0.014(2) 0.036(6) 0.024(2) 0.004(3) -0.0036(16) 0.002(3)
N1 0.0138(6) 0.0112(6) 0.0133(5) 0.0002(4) -0.0008(5) -0.0019(4)
N2 0.014(2) 0.027(4) 0.026(2) -0.001(3) -0.0059(15) -0.005(3)
C1 0.0163(6) 0.0101(5) 0.0096(5) -0.0004(4) 0.0001(4) -0.0008(5)
C2 0.0131(5) 0.0110(5) 0.0143(5) 0.0027(4) -0.0036(4) -0.0031(5)
C3 0.0136(6) 0.0112(5) 0.0195(6) 0.0045(5) -0.0059(5) -0.0030(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 O1 2.1091(12) . ?
Zn1 O2 2.1139(11) . ?
Zn1 O3 2.0959(11) . ?
Zn1 O4 2.1157(12) . ?
Zn1 O5 2.0913(13) . ?
Zn1 O6 2.0985(12) . ?
O1 C1 1.2642(19) . ?
O2 C2 1.2603(19) . ?
O3 C3 1.249(2) . ?
O4 C2 1.2538(19) 4_455 ?
O5 C1 1.248(2) 2 ?
O6 C3 1.2632(19) 4_545 ?
O7 H7 0.81(3) . ?
O7 N1 1.407(13) . ?
N1 H1A 0.8707(14) . ?
N1 H1B 0.8700(14) . ?
N1 H1C 0.8700(14) . ?
N1 N2 1.458(16) . ?
N2 H2A 0.88(3) . ?
N2 H2B 0.86(3) . ?
C1 O5 1.248(2) 2_554 ?
C1 H1 0.9300 . ?
C2 O4 1.2538(19) 4 ?
C2 H2 0.9300 . ?
C3 O6 1.2631(19) 4_445 ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O2 94.47(5) . . ?
O1 Zn1 O4 85.49(5) . . ?
O2 Zn1 O4 86.35(5) . . ?
O3 Zn1 O1 86.53(5) . . ?
O3 Zn1 O2 177.91(6) . . ?
O3 Zn1 O4 91.91(5) . . ?
O3 Zn1 O6 88.73(5) . . ?
O5 Zn1 O1 176.12(5) . . ?
O5 Zn1 O2 88.12(5) . . ?
O5 Zn1 O3 90.79(5) . . ?
O5 Zn1 O4 91.80(5) . . ?
O5 Zn1 O6 88.07(5) . . ?
O6 Zn1 O1 94.66(5) . . ?
O6 Zn1 O2 93.01(4) . . ?
O6 Zn1 O4 179.36(5) . . ?
C1 O1 Zn1 117.16(10) . . ?
C2 O2 Zn1 119.99(10) . . ?
C3 O3 Zn1 119.79(11) . . ?
C2 O4 Zn1 120.08(11) 4_455 . ?
C1 O5 Zn1 123.28(10) 2 . ?
C3 O6 Zn1 120.78(11) 4_545 . ?
N1 O7 H7 108(8) . . ?
O7 N1 H1A 108(2) . . ?
O7 N1 H1B 111(2) . . ?
O7 N1 H1C 110(2) . . ?
H1A N1 H1B 107(3) . . ?
H1A N1 H1C 107(3) . . ?
H1B N1 H1C 113(3) . . ?
N2 N1 H1A 118(2) . . ?
N2 N1 H1B 99(2) . . ?
N2 N1 H1C 113(2) . . ?
N1 N2 H2A 98(8) . . ?
N1 N2 H2B 105(4) . . ?
H2A N2 H2B 114(8) . . ?
O1 C1 H1 118.0 . . ?
O5 C1 O1 123.95(14) 2_554 . ?
O5 C1 H1 118.0 2_554 . ?
O2 C2 H2 117.8 . . ?
O4 C2 O2 124.40(15) 4 . ?
O4 C2 H2 117.8 4 . ?
O3 C3 O6 123.90(15) . 4_445 ?
O3 C3 H3 118.1 . . ?
O6 C3 H3 118.1 4_445 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O5 164.63(13) . . . 2_554 ?
Zn1 O2 C2 O4 176.38(13) . . . 4 ?
Zn1 O3 C3 O6 175.98(13) . . . 4_445 ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 0 0.1545 -1.0000 -1.0000 -0.0000 -0.0241 -0.1150 0.0374
1 1 0 0.1173 1.0000 1.0000 0.0000 0.0241 0.1150 -0.0374
1 0 0 0.1181 1.0000 -0.0000 0.0000 0.0703 0.0426 -0.0050
1 -1 0 0.1177 1.0000 -1.0000 0.0000 0.1164 -0.0299 0.0274
-1 1 0 0.1133 -1.0000 1.0000 -0.0000 -0.1164 0.0299 -0.0274
0 0 1 0.1248 0.0000 -0.0000 1.0000 -0.0084 0.0204 0.0576
0 0 -1 0.1603 -0.0000 0.0000 -1.0000 0.0084 -0.0204 -0.0576

_olex2_submission_original_sample_id solidsolution_NH3NH2ZnHCOO3
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.58144
2 0.41856

