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

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

data_cisMgdhbqH2O2
_database_code_depnum_ccdc_archive 'CCDC 1431943'
_audit_update_record             
;
2015-10-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_cis-MgdhbqH2O2      
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Within the crystal, large intraframework regions are 
occupiedby highly disordered solvent molecules. Attempts to 
model these solvent molecules resulted in an unstable 
refinement.As a result the SQUEEZE routine was employed to 
produce a modified set in which the contribution of the 
disordered solvent was removed. The electron density and volume 
occupied by the removed solvent is consistent with 20 methanol 
moleculesper unit cell. The reported formula includes the 
methanol.
;
_vrf_PLAT051_cis-MgdhbqH2O2      
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      17.80 %     
RESPONSE: The 20 methanol molecules in the unit cell were not
identified in the Fourier difference map, however their presence
was indicated when the SQUEEZE routine was applied. As a 
consequence they have been included in the atom list.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.50 H20 Mg O10.50'
_chemical_formula_weight         314.55

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   21.0769(13)
_cell_length_b                   15.6680(8)
_cell_length_c                   9.2192(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.261(5)
_cell_angle_gamma                90
_cell_volume                     2963.3(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    1107
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      72.74

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    1.506
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.727
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_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  0.000  0.028       564       172 ' '
   2  1.000  0.500  0.007       564       172 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details 
;
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            4769
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.550
_diffrn_reflns_theta_max         72.893
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2818
_reflns_number_gt                1829
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.39 (release 18-08-2010 CrysAlis171 .NET)
(compiled Aug 18 2010,17:42:00)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2818
_refine_ls_number_parameters     152
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1424
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.81392(5) 0.92470(6) 0.26186(10) 0.0289(3) Uani 1 1 d . . . . .
O3 O 0.90601(10) 0.89990(15) 0.4018(2) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.76692(11) 0.91475(13) 0.4335(2) 0.0321(5) Uani 1 1 d . . . . .
O1 O 0.79350(11) 0.79554(13) 0.2595(2) 0.0321(5) Uani 1 1 d . . . . .
O4 O 0.87291(10) 0.91448(14) 0.1129(2) 0.0305(5) Uani 1 1 d . . . . .
O5 O 0.73600(12) 0.95106(16) 0.0936(2) 0.0330(5) Uani 1 1 d . . . . .
O6 O 0.83128(12) 1.05130(14) 0.3117(2) 0.0323(5) Uani 1 1 d D . . . .
O1W O 0.92986(12) 0.86757(16) 0.7017(2) 0.0407(6) Uani 1 1 d . . . . .
C4 C 0.95333(16) 0.9031(2) 0.3387(3) 0.0293(7) Uani 1 1 d . . . . .
C3 C 0.73280(15) 0.8169(2) 0.5954(3) 0.0308(7) Uani 1 1 d . . . . .
H3 H 0.7210 0.8603 0.6562 0.037 Uiso 1 1 calc R U . . .
C2 C 0.75681(15) 0.8379(2) 0.4722(3) 0.0284(7) Uani 1 1 d . . . . .
C1 C 0.77371(15) 0.7690(2) 0.3717(3) 0.0277(6) Uani 1 1 d . . . . .
C6 C 0.93375(16) 0.90760(19) 0.1681(3) 0.0292(7) Uani 1 1 d . . . . .
C5 C 1.01832(16) 0.9044(2) 0.4121(3) 0.0330(7) Uani 1 1 d . . . . .
H5 H 1.0301 0.9031 0.5179 0.040 Uiso 1 1 calc R U . . .
O2W O 0.66351(16) 0.8204(2) -0.0653(4) 0.0741(10) Uani 1 1 d . . . . .
H62 H 0.838(2) 1.060(3) 0.4019(14) 0.064(10) Uiso 1 1 d D U . . .
H61 H 0.8593(15) 1.064(3) 0.267(4) 0.064(10) Uiso 1 1 d D U . . .
H5B H 0.712(3) 0.904(4) 0.041(6) 0.11(2) Uiso 1 1 d . . . . .
H5A H 0.7394(19) 0.991(3) 0.044(4) 0.049(12) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O5 2.026(3) . ?
Mg1 O6 2.050(2) . ?
Mg1 O2 2.056(2) . ?
Mg1 O4 2.059(2) . ?
Mg1 O1 2.068(2) . ?
Mg1 O3 2.106(2) . ?
Mg1 C1 2.844(3) . ?
Mg1 C2 2.852(3) . ?
Mg1 C6 2.863(3) . ?
O3 C4 1.266(3) . ?
O2 C2 1.288(4) . ?
O1 C1 1.271(3) . ?
O4 C6 1.271(4) . ?
C4 C5 1.382(4) . ?
C4 C6 1.533(4) . ?
C3 C2 1.384(4) . ?
C3 C1 1.393(4) 7_666 ?
C2 C1 1.517(4) . ?
C1 C3 1.393(4) 7_666 ?
C6 C5 1.382(4) 2_755 ?
C5 C6 1.382(4) 2_755 ?

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
O5 Mg1 O6 92.63(11) . . ?
O5 Mg1 O2 98.96(10) . . ?
O6 Mg1 O2 89.64(9) . . ?
O5 Mg1 O4 90.72(9) . . ?
O6 Mg1 O4 96.93(9) . . ?
O2 Mg1 O4 168.06(10) . . ?
O5 Mg1 O1 93.51(10) . . ?
O6 Mg1 O1 167.22(9) . . ?
O2 Mg1 O1 78.34(8) . . ?
O4 Mg1 O1 94.19(9) . . ?
O5 Mg1 O3 167.96(9) . . ?
O6 Mg1 O3 87.10(10) . . ?
O2 Mg1 O3 93.08(9) . . ?
O4 Mg1 O3 77.37(8) . . ?
O1 Mg1 O3 89.21(10) . . ?
O5 Mg1 C1 101.07(10) . . ?
O6 Mg1 C1 143.39(9) . . ?
O2 Mg1 C1 54.94(8) . . ?
O4 Mg1 C1 116.45(9) . . ?
O1 Mg1 C1 23.93(8) . . ?
O3 Mg1 C1 86.08(9) . . ?
O5 Mg1 C2 102.92(10) . . ?
O6 Mg1 C2 113.01(9) . . ?
O2 Mg1 C2 24.15(9) . . ?
O4 Mg1 C2 146.10(10) . . ?
O1 Mg1 C2 54.61(8) . . ?
O3 Mg1 C2 88.22(9) . . ?
C1 Mg1 C2 30.90(8) . . ?
O5 Mg1 C6 113.83(9) . . ?
O6 Mg1 C6 91.93(9) . . ?
O2 Mg1 C6 147.06(10) . . ?
O4 Mg1 C6 23.38(8) . . ?
O1 Mg1 C6 95.81(9) . . ?
O3 Mg1 C6 54.18(8) . . ?
C1 Mg1 C6 112.50(9) . . ?
C2 Mg1 C6 134.41(9) . . ?
C4 O3 Mg1 115.07(18) . . ?
C2 O2 Mg1 115.07(18) . . ?
C1 O1 Mg1 114.75(19) . . ?
C6 O4 Mg1 116.61(17) . . ?
O3 C4 C5 124.9(3) . . ?
O3 C4 C6 114.7(3) . . ?
C5 C4 C6 120.3(3) . . ?
C2 C3 C1 118.7(3) . 7_666 ?
O2 C2 C3 124.3(3) . . ?
O2 C2 C1 114.8(2) . . ?
C3 C2 C1 120.9(3) . . ?
O2 C2 Mg1 40.78(13) . . ?
C3 C2 Mg1 164.1(2) . . ?
C1 C2 Mg1 74.29(16) . . ?
O1 C1 C3 124.1(3) . 7_666 ?
O1 C1 C2 115.5(3) . . ?
C3 C1 C2 120.4(2) 7_666 . ?
O1 C1 Mg1 41.32(14) . . ?
C3 C1 Mg1 163.4(2) 7_666 . ?
C2 C1 Mg1 74.81(17) . . ?
O4 C6 C5 125.7(3) . 2_755 ?
O4 C6 C4 115.1(2) . . ?
C5 C6 C4 119.3(3) 2_755 . ?
O4 C6 Mg1 40.01(12) . . ?
C5 C6 Mg1 165.5(2) 2_755 . ?
C4 C6 Mg1 75.11(17) . . ?
C6 C5 C4 120.2(3) 2_755 . ?

_refine_diff_density_max         0.526
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.064



####################################################################### 
# 
# 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_cisZndhbqH2O2
_database_code_depnum_ccdc_archive 'CCDC 1431944'
_audit_update_record             
;
2015-10-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CHEMW03_cis-ZndhbqH2O2      
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Within the crystal, large intraframework regions are 
occupited by highly disordered solvent molecules. Attempts to 
model these solvent molecules resulted in an unstable refinement.
As a result the SQUEEZE routine was employed to produce a
modified set in which the contribution of the disordered solvent
was removed. The electron density and volume occupied by the 
removal of the solvent is consistent with 12 ethanol molecules
per unit cell. The reported formula includes the ethanol.
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H19 O9.50 Zn'
_chemical_formula_weight         344.61

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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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

_cell_length_a                   21.4589(10)
_cell_length_b                   15.5785(6)
_cell_length_c                   9.2643(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.941(4)
_cell_angle_gamma                90
_cell_volume                     3018.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    2308
_cell_measurement_theta_min      3.54
_cell_measurement_theta_max      61.53

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    2.650
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.0711
_diffrn_reflns_number            4348
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.538
_diffrn_reflns_theta_max         61.509
_diffrn_reflns_theta_full        61.509
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2303
_reflns_number_gt                1522
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2303
_refine_ls_number_parameters     152
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1180
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn01 Zn 0.68367(3) 0.57463(4) 0.23619(6) 0.0320(2) Uani 1 1 d . . . . .
O4 O 0.79511(16) 0.7930(2) -0.2380(3) 0.0358(8) Uani 1 1 d . . . . .
O1W O 0.66737(17) 0.4455(2) 0.1854(3) 0.0371(8) Uani 1 1 d D . . . .
O2 O 0.62468(16) 0.5842(2) 0.3847(3) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.40861(15) 0.5995(2) 0.4046(3) 0.0349(8) Uani 1 1 d . . . . .
O2W O 0.76134(17) 0.5479(2) 0.4035(3) 0.0371(8) Uani 1 1 d D . . . .
O3 O 0.72767(16) 0.5851(2) 0.0594(3) 0.0362(8) Uani 1 1 d . . . . .
O1S O 0.42832(19) 0.6317(3) 0.7043(3) 0.0525(10) Uani 1 1 d . . . . .
O4S O 0.8314(2) 0.6773(3) 0.5610(4) 0.0672(12) Uani 1 1 d . . . . .
C1 C 0.4539(2) 0.5959(3) 0.3393(4) 0.0303(11) Uani 1 1 d . . . . .
C2 C 0.5179(2) 0.5945(3) 0.4099(5) 0.0338(12) Uani 1 1 d . . . . .
H2 H 0.5296 0.5958 0.5151 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5655(2) 0.5912(3) 0.3298(5) 0.0293(11) Uani 1 1 d . . . . .
C6 C 0.7739(2) 0.7680(3) -0.1277(5) 0.0324(11) Uani 1 1 d . . . . .
C4 C 0.7395(2) 0.6609(3) 0.0234(5) 0.0318(11) Uani 1 1 d . . . . .
C5 C 0.7634(2) 0.6826(3) -0.0985(5) 0.0364(12) Uani 1 1 d . . . . .
H5 H 0.7727 0.6390 -0.1622 0.044 Uiso 1 1 calc R U . . .
H1WB H 0.649(3) 0.424(5) 0.248(4) 0.11(3) Uiso 1 1 d D . . . .
H1WA H 0.651(2) 0.440(3) 0.096(2) 0.037(14) Uiso 1 1 d D . . . .
H2WA H 0.784(2) 0.586(2) 0.455(4) 0.050(18) Uiso 1 1 d D . . . .
H2WB H 0.749(2) 0.508(2) 0.450(5) 0.050(18) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn01 O2W 2.049(3) . ?
Zn01 O3 2.072(3) . ?
Zn01 O2 2.073(3) . ?
Zn01 O1W 2.078(3) . ?
Zn01 O4 2.111(3) 7_665 ?
Zn01 O1 2.148(3) 2_655 ?
O4 C6 1.270(5) . ?
O4 Zn01 2.111(3) 7_665 ?
O1W H1WB 0.840(19) . ?
O1W H1WA 0.827(18) . ?
O2 C3 1.262(5) . ?
O1 C1 1.257(5) . ?
O1 Zn01 2.148(3) 2_655 ?
O2W H2WA 0.843(10) . ?
O2W H2WB 0.834(18) . ?
O3 C4 1.268(6) . ?
C1 C2 1.382(7) . ?
C1 C3 1.530(6) 2_655 ?
C2 C3 1.392(6) . ?
C2 H2 0.9500 . ?
C3 C1 1.530(6) 2_655 ?
C6 C5 1.386(7) . ?
C6 C4 1.538(7) 7_665 ?
C4 C5 1.383(6) . ?
C4 C6 1.538(7) 7_665 ?
C5 H5 0.9500 . ?

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
O2W Zn01 O3 100.18(14) . . ?
O2W Zn01 O2 91.53(13) . . ?
O3 Zn01 O2 166.65(13) . . ?
O2W Zn01 O1W 92.40(14) . . ?
O3 Zn01 O1W 88.89(13) . . ?
O2 Zn01 O1W 97.08(13) . . ?
O2W Zn01 O4 93.14(14) . 7_665 ?
O3 Zn01 O4 78.10(12) . 7_665 ?
O2 Zn01 O4 94.98(12) . 7_665 ?
O1W Zn01 O4 166.57(12) . 7_665 ?
O2W Zn01 O1 168.26(12) . 2_655 ?
O3 Zn01 O1 91.55(12) . 2_655 ?
O2 Zn01 O1 76.89(12) . 2_655 ?
O1W Zn01 O1 87.21(13) . 2_655 ?
O4 Zn01 O1 89.81(13) 7_665 2_655 ?
C6 O4 Zn01 114.2(3) . 7_665 ?
Zn01 O1W H1WB 108(5) . . ?
Zn01 O1W H1WA 110(3) . . ?
H1WB O1W H1WA 119(4) . . ?
C3 O2 Zn01 116.6(3) . . ?
C1 O1 Zn01 114.0(3) . 2_655 ?
Zn01 O2W H2WA 124(4) . . ?
Zn01 O2W H2WB 105(3) . . ?
H2WA O2W H2WB 116(3) . . ?
C4 O3 Zn01 115.7(3) . . ?
O1 C1 C2 124.5(4) . . ?
O1 C1 C3 115.6(4) . 2_655 ?
C2 C1 C3 119.9(4) . 2_655 ?
C1 C2 C3 121.2(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
O2 C3 C2 125.5(4) . . ?
O2 C3 C1 115.9(4) . 2_655 ?
C2 C3 C1 118.7(4) . 2_655 ?
O4 C6 C5 123.7(4) . . ?
O4 C6 C4 115.8(4) . 7_665 ?
C5 C6 C4 120.5(4) . 7_665 ?
O3 C4 C5 125.1(4) . . ?
O3 C4 C6 115.4(4) . 7_665 ?
C5 C4 C6 119.5(4) . 7_665 ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.082
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 0.000 0.035 595 141 ' '
2 0.000 0.500 -0.036 595 141 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
_shelx_res_file
    shelx.res created by SHELXL-2014/7


TITL shelxt_a.res in C2/c
CELL  1.54184  21.4589  15.5785   9.2643   90.000  102.941   90.000
ZERR     8.00   0.0010   0.0006   0.0003    0.000    0.004    0.000
LATT   7
SYMM  - X,   Y, 1/2 - Z
SFAC  C    H    O    ZN
UNIT  72  152  76  8
MERG   2
DFIX     0.830   0.010 H2WA O2W
DFIX     0.830   0.020 H2WB O2W
DFIX     1.440   0.020 H2WA H2WB
DFIX     0.830   0.020 H1WB O1W
DFIX     0.830   0.020 O1W H1WA
DFIX     1.440   0.020 H1WB H1WA
FMAP   2
PLAN   20
ACTA
BOND   $H
LIST   4
L.S.  10
TEMP  -143.00
WGHT    0.065900
FVAR      21.92836
ZN01  4    0.683672    0.574635    0.236188    11.00000    0.04296    0.03263 =
         0.02356    0.00115    0.01436   -0.00249
O4    3    0.795109    0.793023   -0.238016    11.00000    0.05095    0.03638 =
         0.02511    0.00108    0.01895   -0.00406
O1W   3    0.667371    0.445502    0.185401    11.00000    0.05453    0.03473 =
         0.02245    0.00035    0.00977   -0.00248
O2    3    0.624681    0.584239    0.384656    11.00000    0.04280    0.03925 =
         0.02255    0.00083    0.01132   -0.00306
O1    3    0.408608    0.599478    0.404647    11.00000    0.04139    0.04409 =
         0.02249   -0.00473    0.01384   -0.00218
O2W   3    0.761342    0.547927    0.403545    11.00000    0.04541    0.03858 =
         0.02794    0.00260    0.00928   -0.00341
O3    3    0.727670    0.585093    0.059413    11.00000    0.05152    0.03180 =
         0.02975    0.00045    0.01849   -0.00375
O1S   3    0.428321    0.631746    0.704263    11.00000    0.07155    0.06232 =
         0.02664   -0.00382    0.01719   -0.01686
O4S   3    0.831374    0.677266    0.561017    11.00000    0.08425    0.06183 =
         0.05983   -0.01618    0.02542   -0.00305
C1    1    0.453948    0.595868    0.339348    11.00000    0.04416    0.02859 =
         0.02120   -0.00491    0.01370   -0.00064
C2    1    0.517898    0.594469    0.409950    11.00000    0.04897    0.03712 =
         0.01742   -0.00156    0.01209   -0.00104
AFIX  43
H2    2    0.529578    0.595759    0.515081    11.00000   -1.20000
AFIX   0
C3    1    0.565530    0.591203    0.329781    11.00000    0.03742    0.02746 =
         0.02351   -0.00242    0.00801   -0.00253
C6    1    0.773854    0.767994   -0.127723    11.00000    0.03710    0.03715 =
         0.02406   -0.00202    0.00911   -0.00111
C4    1    0.739460    0.660937    0.023409    11.00000    0.03733    0.03136 =
         0.02741   -0.00244    0.00874   -0.00375
C5    1    0.763399    0.682610   -0.098479    11.00000    0.04783    0.03529 =
         0.02844   -0.00168    0.01338    0.00026
AFIX  43
H5    2    0.772674    0.638964   -0.162151    11.00000   -1.20000
AFIX   0
H1WB  2    0.648798    0.424474    0.247930    11.00000    0.10784
H1WA  2    0.650931    0.439715    0.096282    11.00000    0.03678
H2WA  2    0.784251    0.585522    0.455474    11.00000    0.04962
H2WB  2    0.749458    0.507554    0.450121    11.00000    0.05050
HKLF    4

REM  shelxt_a.res in C2/c
REM R1 =  0.0427 for    1522 Fo > 4sig(Fo)  and  0.0613 for all    2303 data
REM    152 parameters refined using      6 restraints

END

WGHT      0.0658      0.0000

REM Highest difference peak  1.300,  deepest hole -0.345,  1-sigma level  0.082
Q1    1   0.8583  0.7205  0.4752  11.00000  0.05    1.30
Q2    1   0.8828  0.6545  0.6521  11.00000  0.05    0.59
Q3    1   0.7934  0.6166  0.5247  11.00000  0.05    0.38
Q4    1   0.4217  0.6203  0.6126  11.00000  0.05    0.33
Q5    1   0.8105  0.7066  0.6305  11.00000  0.05    0.31
Q6    1   0.8294  0.6156  0.5996  11.00000  0.05    0.29
Q7    1   0.4085  0.7006  0.6859  11.00000  0.05    0.29
Q8    1   0.4703  0.6209  0.7267  11.00000  0.05    0.28
Q9    1   0.3892  0.6856  0.6541  11.00000  0.05    0.28
Q10   1   0.7225  0.5756  0.3109  11.00000  0.05    0.25
Q11   1   0.6362  0.5785  0.1677  11.00000  0.05    0.23
Q12   1   0.3540  0.6355  0.4691  11.00000  0.05    0.23
Q13   1   0.7909  0.7201  0.5122  11.00000  0.05    0.22
Q14   1   0.7272  0.5820  0.1436  11.00000  0.05    0.21
Q15   1   0.7090  0.5626  0.1507  11.00000  0.05    0.20
Q16   1   0.6261  0.4059  0.2337  11.00000  0.05    0.19
Q17   1   0.4905  0.7215  0.5067  11.00000  0.05    0.19
Q18   1   0.8022  0.5374  0.4882  11.00000  0.05    0.18
Q19   1   0.9402  0.5749  0.3008  11.00000  0.05    0.18
Q20   1   0.4429  0.5674  0.6459  11.00000  0.05    0.17
;


####################################################################### 
# 
# 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_transMgdhbqH2O2
_database_code_depnum_ccdc_archive 'CCDC 1431945'
_audit_update_record             
;
2015-10-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 Mg O6'
_chemical_formula_weight         198.42

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   6.8276(7)
_cell_length_b                   7.6461(7)
_cell_length_c                   7.8635(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.777(12)
_cell_angle_gamma                90
_cell_volume                     378.50(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    376
_cell_measurement_theta_min      6.099
_cell_measurement_theta_max      74.656

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.051
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    2.102
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6037
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  mirror
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            745
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.104
_diffrn_reflns_theta_max         68.342
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             379
_reflns_number_gt                335
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         379
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.5000 0.5000 0.5000 0.0208(5) Uani 1 4 d S T P . .
O2 O 0.4992(2) 0.6721(2) 0.70108(18) 0.0225(5) Uani 1 1 d . . . . .
O1 O 0.1735(4) 0.5000 0.3885(3) 0.0299(7) Uani 1 2 d S T P . .
C1 C 0.4993(3) 0.6001(3) 0.8466(3) 0.0202(6) Uani 1 1 d . . . . .
C2 C 0.5000 0.6914(4) 1.0000 0.0213(7) Uani 1 2 d S T P . .
H005 H 0.5000 0.8156 1.0000 0.026 Uiso 1 2 calc R U P . .
H1 H 0.093(4) 0.410(4) 0.356(4) 0.039(8) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.056(2) 5_666 ?
Mg1 O1 2.056(2) . ?
Mg1 O2 2.0590(14) 5_666 ?
Mg1 O2 2.0590(14) . ?
Mg1 O2 2.0590(14) 6_565 ?
Mg1 O2 2.0590(14) 2_656 ?
Mg1 C1 2.833(2) . ?
Mg1 C1 2.833(2) 5_666 ?
Mg1 C1 2.833(2) 6_565 ?
Mg1 C1 2.833(2) 2_656 ?
O2 C1 1.270(3) . ?
O1 H1 0.86(3) . ?
C1 C2 1.392(3) . ?
C1 C1 1.531(5) 6_565 ?
C2 C1 1.392(3) 2_657 ?
C2 H005 0.9500 . ?

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 Mg1 O1 180.0 5_666 . ?
O1 Mg1 O2 90.15(7) 5_666 5_666 ?
O1 Mg1 O2 89.85(7) . 5_666 ?
O1 Mg1 O2 89.85(7) 5_666 . ?
O1 Mg1 O2 90.15(7) . . ?
O2 Mg1 O2 180.0 5_666 . ?
O1 Mg1 O2 89.85(7) 5_666 6_565 ?
O1 Mg1 O2 90.15(7) . 6_565 ?
O2 Mg1 O2 100.53(8) 5_666 6_565 ?
O2 Mg1 O2 79.47(8) . 6_565 ?
O1 Mg1 O2 90.15(7) 5_666 2_656 ?
O1 Mg1 O2 89.85(7) . 2_656 ?
O2 Mg1 O2 79.47(8) 5_666 2_656 ?
O2 Mg1 O2 100.53(8) . 2_656 ?
O2 Mg1 O2 180.0 6_565 2_656 ?
O1 Mg1 C1 89.72(8) 5_666 . ?
O1 Mg1 C1 90.28(7) . . ?
O2 Mg1 C1 155.94(7) 5_666 . ?
O2 Mg1 C1 24.06(7) . . ?
O2 Mg1 C1 55.41(6) 6_565 . ?
O2 Mg1 C1 124.59(6) 2_656 . ?
O1 Mg1 C1 90.28(8) 5_666 5_666 ?
O1 Mg1 C1 89.72(8) . 5_666 ?
O2 Mg1 C1 24.06(7) 5_666 5_666 ?
O2 Mg1 C1 155.94(7) . 5_666 ?
O2 Mg1 C1 124.59(6) 6_565 5_666 ?
O2 Mg1 C1 55.41(6) 2_656 5_666 ?
C1 Mg1 C1 180.0 . 5_666 ?
O1 Mg1 C1 89.72(8) 5_666 6_565 ?
O1 Mg1 C1 90.28(8) . 6_565 ?
O2 Mg1 C1 124.59(6) 5_666 6_565 ?
O2 Mg1 C1 55.41(6) . 6_565 ?
O2 Mg1 C1 24.06(7) 6_565 6_565 ?
O2 Mg1 C1 155.94(7) 2_656 6_565 ?
C1 Mg1 C1 31.35(9) . 6_565 ?
C1 Mg1 C1 148.65(9) 5_666 6_565 ?
O1 Mg1 C1 90.28(8) 5_666 2_656 ?
O1 Mg1 C1 89.72(7) . 2_656 ?
O2 Mg1 C1 55.41(6) 5_666 2_656 ?
O2 Mg1 C1 124.59(6) . 2_656 ?
O2 Mg1 C1 155.94(7) 6_565 2_656 ?
O2 Mg1 C1 24.06(7) 2_656 2_656 ?
C1 Mg1 C1 148.65(10) . 2_656 ?
C1 Mg1 C1 31.35(9) 5_666 2_656 ?
C1 Mg1 C1 180.0 6_565 2_656 ?
C1 O2 Mg1 114.55(14) . . ?
Mg1 O1 H1 126.5(19) . . ?
O2 C1 C2 124.2(2) . . ?
O2 C1 C1 115.71(12) . 6_565 ?
C2 C1 C1 120.09(15) . 6_565 ?
O2 C1 Mg1 41.39(9) . . ?
C2 C1 Mg1 165.58(18) . . ?
C1 C1 Mg1 74.33(5) 6_565 . ?
C1 C2 C1 119.8(3) 2_657 . ?
C1 C2 H005 120.1 2_657 . ?
C1 C2 H005 120.1 . . ?

_refine_diff_density_max         0.315
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_transZndhbqH2O2
_database_code_depnum_ccdc_archive 'CCDC 1431946'
_audit_update_record             
;
2015-10-18 deposited with the CCDC.
2015-12-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C6 H6 O6 Zn'
_chemical_formula_weight         239.48

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'
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      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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.
;

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

_cell_length_a                   6.7149(17)
_cell_length_b                   7.7544(13)
_cell_length_c                   7.8421(17)
_cell_angle_alpha                90
_cell_angle_beta                 113.45(3)
_cell_angle_gamma                90
_cell_volume                     374.60(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(1)
_cell_measurement_reflns_used    387
_cell_measurement_theta_min      6.145
_cell_measurement_theta_max      72.374

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_F_000             240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.032
_exptl_crystal_size_mid          0.022
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    4.622
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.2273
_diffrn_reflns_number            757
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         6.152
_diffrn_reflns_theta_max         69.511
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             381
_reflns_number_gt                360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0372P)²+0.7189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         381
_refine_ls_number_parameters     38
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0851
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.130
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 0.5000 0.0293(3) Uani 1 4 d S T P . .
O1 O 0.5026(4) 0.3285(3) 0.2993(3) 0.0304(6) Uani 1 1 d . . . . .
O1W O 0.8430(7) 0.5000 0.6210(7) 0.0529(12) Uani 1 2 d DS T P . .
C1 C 0.5011(5) 0.4005(4) 0.1539(4) 0.0284(8) Uani 1 1 d . . . . .
C2 C 0.5000 0.3110(6) 0.0000 0.0286(10) Uani 1 2 d S T P . .
H1 H 0.5000 0.1885 0.0000 0.034 Uiso 1 2 calc R U P . .
H1W H 0.915(6) 0.586(4) 0.648(5) 0.043(12) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.066(2) 5_666 ?
Zn1 O1 2.066(2) 6_565 ?
Zn1 O1 2.066(2) 2_656 ?
Zn1 O1 2.066(2) . ?
Zn1 O1W 2.113(4) . ?
Zn1 O1W 2.113(4) 5_666 ?
O1 C1 1.266(4) . ?
O1W H1W 0.802(19) . ?
C1 C2 1.390(4) . ?
C1 C1 1.543(7) 6_565 ?
C2 C1 1.390(4) 2_655 ?
C2 H1 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 99.84(12) 5_666 6_565 ?
O1 Zn1 O1 80.16(12) 5_666 2_656 ?
O1 Zn1 O1 180.0 6_565 2_656 ?
O1 Zn1 O1 180.0 5_666 . ?
O1 Zn1 O1 80.16(12) 6_565 . ?
O1 Zn1 O1 99.84(12) 2_656 . ?
O1 Zn1 O1W 89.79(13) 5_666 . ?
O1 Zn1 O1W 90.21(13) 6_565 . ?
O1 Zn1 O1W 89.79(13) 2_656 . ?
O1 Zn1 O1W 90.21(13) . . ?
O1 Zn1 O1W 90.21(13) 5_666 5_666 ?
O1 Zn1 O1W 89.79(13) 6_565 5_666 ?
O1 Zn1 O1W 90.21(13) 2_656 5_666 ?
O1 Zn1 O1W 89.79(13) . 5_666 ?
O1W Zn1 O1W 180.0 . 5_666 ?
C1 O1 Zn1 113.8(2) . . ?
Zn1 O1W H1W 124(3) . . ?
O1 C1 C2 123.9(3) . . ?
O1 C1 C1 116.16(18) . 6_565 ?
C2 C1 C1 119.9(2) . 6_565 ?
C1 C2 C1 120.1(4) . 2_655 ?
C1 C2 H1 119.9 . . ?
C1 C2 H1 119.9 2_655 . ?

_refine_diff_density_max         0.478
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.092



