# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Pmc21
_database_code_depnum_ccdc_archive 'CCDC 1942459'
loop_
_audit_author_name
_audit_author_address
'Han-Yue Zhang' 'Southeast University'
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-09-02 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         'C12 H24 O6, Cl4 Ga, H3 O'
_chemical_formula_sum            'C12 H27 Cl4 Ga O7'
_chemical_formula_weight         494.86

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

_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, -y, z+1/2'
'-x, y, z'

_cell_length_a                   35.489(2)
_cell_length_b                   8.9539(6)
_cell_length_c                   10.3479(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3288.2(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3937
_cell_measurement_theta_min      2.5340
_cell_measurement_theta_max      26.8390

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.769
_shelx_estimated_absorpt_T_min   0.719
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.709
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_process_details   'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20515
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             7326
_reflns_number_gt                7326
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_max     0.897
_reflns_Friedel_fraction_full    0.931

_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0221P)²+0.0732P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1242 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7326
_refine_ls_number_parameters     334
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.006
_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
Ga1 Ga 0.66654(2) 0.23089(6) 0.64449(6) 0.05717(18) Uani 1 1 d . . . . .
Ga2 Ga 1.0000 0.26921(10) 0.81419(10) 0.0576(3) Uani 1 2 d S T P . .
Cl1 Cl 0.66617(4) 0.39901(18) 0.4942(2) 0.0772(5) Uani 1 1 d . . . . .
Cl2 Cl 0.61572(6) 0.25396(17) 0.7599(2) 0.0966(7) Uani 1 1 d . . . . .
Cl3 Cl 0.71719(6) 0.25616(17) 0.7599(2) 0.1008(7) Uani 1 1 d . . . . .
Cl4 Cl 0.66691(3) 0.01118(18) 0.55756(18) 0.0664(5) Uani 1 1 d . . . . .
Cl5 Cl 0.94966(7) 0.24463(17) 0.6995(2) 0.1019(8) Uani 1 1 d . . . . .
Cl6 Cl 1.0000 0.4900(3) 0.9017(2) 0.0647(6) Uani 1 2 d S T P . .
Cl7 Cl 1.0000 0.1019(3) 0.9664(3) 0.0757(8) Uani 1 2 d S T P . .
C1 C 0.86991(15) 0.0910(8) 0.5231(8) 0.079(3) Uani 1 1 d D . . . .
H1A H 0.8708 0.0161 0.5908 0.095 Uiso 1 1 calc R U . . .
H1B H 0.8716 0.1889 0.5628 0.095 Uiso 1 1 calc R U . . .
C2 C 0.90098(15) 0.0694(8) 0.4329(7) 0.072(2) Uani 1 1 d D . . . .
H2A H 0.9248 0.0690 0.4790 0.087 Uiso 1 1 calc R U . . .
H2B H 0.8983 -0.0254 0.3884 0.087 Uiso 1 1 calc R U . . .
C3 C 0.93367(13) 0.1934(8) 0.2670(8) 0.065(2) Uani 1 1 d . . . . .
H3A H 0.9355 0.1055 0.2125 0.078 Uiso 1 1 calc R U . . .
H3B H 0.9558 0.1972 0.3221 0.078 Uiso 1 1 calc R U . . .
C4 C 0.93142(14) 0.3312(7) 0.1856(8) 0.068(2) Uani 1 1 d . . . . .
H4A H 0.9289 0.4190 0.2397 0.081 Uiso 1 1 calc R U . . .
H4B H 0.9540 0.3416 0.1334 0.081 Uiso 1 1 calc R U . . .
C5 C 0.89694(16) 0.4248(9) 0.0071(8) 0.092(3) Uani 1 1 d . U . . .
H5A H 0.9195 0.4202 -0.0456 0.110 Uiso 1 1 calc R U . . .
H5B H 0.8958 0.5227 0.0469 0.110 Uiso 1 1 calc R U . . .
C6 C 0.86390(17) 0.4015(9) -0.0733(8) 0.091(3) Uani 1 1 d . U . . .
H6A H 0.8636 0.4724 -0.1442 0.110 Uiso 1 1 calc R U . . .
H6B H 0.8640 0.3013 -0.1089 0.110 Uiso 1 1 calc R U . . .
C7 C 0.79645(15) 0.4132(8) -0.0649(7) 0.082(3) Uani 1 1 d . . . . .
H7A H 0.7943 0.3161 -0.1058 0.098 Uiso 1 1 calc R U . . .
H7B H 0.7958 0.4894 -0.1315 0.098 Uiso 1 1 calc R U . . .
C8 C 0.76578(16) 0.4356(8) 0.0269(8) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.7694 0.5278 0.0745 0.097 Uiso 1 1 calc R U . . .
H8B H 0.7418 0.4410 -0.0181 0.097 Uiso 1 1 calc R U . . .
C9 C 0.73325(17) 0.3019(7) 0.1877(8) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.7118 0.2872 0.1312 0.085 Uiso 1 1 calc R U . . .
H9B H 0.7297 0.3952 0.2338 0.085 Uiso 1 1 calc R U . . .
C10 C 0.73578(16) 0.1770(8) 0.2810(7) 0.070(2) Uani 1 1 d . U . . .
H10A H 0.7136 0.1769 0.3359 0.084 Uiso 1 1 calc R U . . .
H10B H 0.7364 0.0830 0.2345 0.084 Uiso 1 1 calc R U . . .
C11 C 0.76946(17) 0.0723(9) 0.4513(9) 0.104(3) Uani 1 1 d D . . . .
H11A H 0.7717 -0.0238 0.4087 0.125 Uiso 1 1 calc R U . . .
H11B H 0.7467 0.0718 0.5029 0.125 Uiso 1 1 calc R U . . .
C12 C 0.80238(17) 0.0988(10) 0.5341(8) 0.103(3) Uani 1 1 d D . . . .
H12A H 0.8019 0.1995 0.5687 0.123 Uiso 1 1 calc R U . . .
H12B H 0.8028 0.0286 0.6055 0.123 Uiso 1 1 calc R U . . .
C13 C 0.53207(14) 0.5751(8) 0.4375(6) 0.069(2) Uani 1 1 d D . . . .
H13A H 0.5331 0.6680 0.3894 0.083 Uiso 1 1 calc R U . . .
H13B H 0.5322 0.4933 0.3759 0.083 Uiso 1 1 calc R U . . .
C14 C 0.56627(13) 0.5632(7) 0.5247(6) 0.065(2) Uani 1 1 d D . . . .
H14A H 0.5654 0.4705 0.5732 0.078 Uiso 1 1 calc R U . . .
H14B H 0.5891 0.5637 0.4732 0.078 Uiso 1 1 calc R U . . .
C15 C 0.59937(14) 0.6908(7) 0.6864(8) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.6214 0.6943 0.6309 0.079 Uiso 1 1 calc R U . . .
H15B H 0.6010 0.6019 0.7397 0.079 Uiso 1 1 calc R U . . .
C16 C 0.59795(13) 0.8258(7) 0.7691(8) 0.064(2) Uani 1 1 d . U . . .
H16A H 0.6213 0.8359 0.8172 0.077 Uiso 1 1 calc R U . . .
H16B H 0.5947 0.9142 0.7161 0.077 Uiso 1 1 calc R U . . .
C17 C 0.56598(14) 0.9245(8) 0.9463(7) 0.083(3) Uani 1 1 d . U . . .
H17A H 0.5647 1.0205 0.9030 0.099 Uiso 1 1 calc R U . . .
H17B H 0.5886 0.9227 0.9987 0.099 Uiso 1 1 calc R U . . .
C18 C 0.53185(16) 0.9033(9) 1.0306(7) 0.091(3) Uani 1 1 d . . . . .
H18A H 0.5335 0.8074 1.0738 0.109 Uiso 1 1 calc R U . . .
H18B H 0.5314 0.9805 1.0964 0.109 Uiso 1 1 calc R U . . .
O1 O 0.8326(2) 0.2522(4) 0.2303(5) 0.0815(18) Uani 1 1 d . . . . .
H1C H 0.8148 0.2856 0.1661 0.098 Uiso 1 1 d R U . . .
H1D H 0.8299 0.1820 0.2995 0.098 Uiso 1 1 d R U . . .
H1E H 0.8570 0.2789 0.1987 0.098 Uiso 1 1 d R U . . .
O2 O 0.5000 0.7532(6) 0.7272(5) 0.081(3) Uani 1 2 d S T P . .
H2C H 0.5258 0.7347 0.7079 0.097 Uiso 1 1 d R U . . .
H2D H 0.5000 0.8254 0.7983 0.097 Uiso 1 2 d R U P . .
O3 O 0.83508(11) 0.0775(5) 0.4506(5) 0.0821(16) Uani 1 1 d . . . . .
O4 O 0.90009(11) 0.1869(5) 0.3443(5) 0.0704(15) Uani 1 1 d . . . . .
O5 O 0.89845(10) 0.3139(5) 0.1036(5) 0.0712(15) Uani 1 1 d . U . . .
O6 O 0.83136(10) 0.4231(5) 0.0087(5) 0.0805(15) Uani 1 1 d . U . . .
O7 O 0.76625(10) 0.3088(5) 0.1142(5) 0.0669(15) Uani 1 1 d . . . . .
O8 O 0.76776(11) 0.1897(5) 0.3568(5) 0.0719(16) Uani 1 1 d . . . . .
O9 O 0.5000 0.5705(7) 0.5075(7) 0.074(2) Uani 1 2 d S T P . .
O10 O 0.56623(9) 0.6864(5) 0.6107(5) 0.0651(15) Uani 1 1 d . . . . .
O11 O 0.56724(10) 0.8103(5) 0.8552(5) 0.0737(16) Uani 1 1 d . . . . .
O12 O 0.5000 0.9093(7) 0.9617(7) 0.079(2) Uani 1 2 d S T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl4 2.1632(17) . ?
Ga1 Cl1 2.1642(19) . ?
Ga1 Cl3 2.170(2) . ?
Ga1 Cl2 2.173(2) . ?
Ga2 Cl5 2.156(2) . ?
Ga2 Cl5 2.156(2) 4_755 ?
Ga2 Cl7 2.173(3) . ?
Ga2 Cl6 2.174(3) . ?
C1 O3 1.451(7) . ?
C1 C2 1.458(8) . ?
C2 O4 1.396(8) . ?
C3 O4 1.436(7) . ?
C3 C4 1.496(11) . ?
C4 O5 1.454(7) . ?
C5 O5 1.409(9) . ?
C5 C6 1.453(9) . ?
C6 O6 1.446(8) . ?
C7 O6 1.457(7) . ?
C7 C8 1.458(9) . ?
C8 O7 1.452(8) . ?
C9 O7 1.397(8) . ?
C9 C10 1.481(11) . ?
C10 O8 1.384(7) . ?
C11 O8 1.437(9) . ?
C11 C12 1.468(9) . ?
C12 O3 1.460(8) . ?
C13 O9 1.350(6) . ?
C13 C14 1.516(7) . ?
C14 O10 1.417(7) . ?
C15 O10 1.414(7) . ?
C15 C16 1.482(11) . ?
C16 O11 1.415(7) . ?
C17 O11 1.391(8) . ?
C17 C18 1.505(8) . ?
C18 O12 1.337(7) . ?
O9 C13 1.350(6) 4_655 ?
O12 C18 1.337(7) 4_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl4 Ga1 Cl1 109.50(8) . . ?
Cl4 Ga1 Cl3 108.59(6) . . ?
Cl1 Ga1 Cl3 109.15(7) . . ?
Cl4 Ga1 Cl2 108.66(6) . . ?
Cl1 Ga1 Cl2 108.88(7) . . ?
Cl3 Ga1 Cl2 112.03(10) . . ?
Cl5 Ga2 Cl5 111.90(15) . 4_755 ?
Cl5 Ga2 Cl7 109.18(7) . . ?
Cl5 Ga2 Cl7 109.18(7) 4_755 . ?
Cl5 Ga2 Cl6 108.79(6) . . ?
Cl5 Ga2 Cl6 108.79(6) 4_755 . ?
Cl7 Ga2 Cl6 108.96(11) . . ?
O3 C1 C2 107.6(6) . . ?
O4 C2 C1 107.7(5) . . ?
O4 C3 C4 107.6(4) . . ?
O5 C4 C3 106.5(4) . . ?
O5 C5 C6 109.6(6) . . ?
O6 C6 C5 106.8(6) . . ?
O6 C7 C8 106.6(6) . . ?
O7 C8 C7 106.8(5) . . ?
O7 C9 C10 109.7(5) . . ?
O8 C10 C9 110.9(5) . . ?
O8 C11 C12 108.2(6) . . ?
O3 C12 C11 105.4(6) . . ?
O9 C13 C14 110.7(5) . . ?
O10 C14 C13 108.6(5) . . ?
O10 C15 C16 108.3(4) . . ?
O11 C16 C15 108.1(5) . . ?
O11 C17 C18 109.0(5) . . ?
O12 C18 C17 111.5(6) . . ?
C1 O3 C12 111.1(5) . . ?
C2 O4 C3 112.2(4) . . ?
C5 O5 C4 111.7(5) . . ?
C6 O6 C7 111.4(5) . . ?
C9 O7 C8 111.3(5) . . ?
C10 O8 C11 111.1(5) . . ?
C13 O9 C13 115.0(7) 4_655 . ?
C15 O10 C14 111.6(4) . . ?
C17 O11 C16 112.3(5) . . ?
C18 O12 C18 115.4(8) . 4_655 ?

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
O3 C1 C2 O4 64.7(7) . . . . ?
O4 C3 C4 O5 -61.7(8) . . . . ?
O5 C5 C6 O6 64.5(7) . . . . ?
O6 C7 C8 O7 -66.2(7) . . . . ?
O7 C9 C10 O8 55.1(9) . . . . ?
O8 C11 C12 O3 -67.1(8) . . . . ?
O9 C13 C14 O10 -61.2(7) . . . . ?
O10 C15 C16 O11 64.3(8) . . . . ?
O11 C17 C18 O12 -61.2(8) . . . . ?
C2 C1 O3 C12 -179.6(6) . . . . ?
C11 C12 O3 C1 -176.2(6) . . . . ?
C1 C2 O4 C3 168.4(5) . . . . ?
C4 C3 O4 C2 -174.4(6) . . . . ?
C6 C5 O5 C4 179.1(6) . . . . ?
C3 C4 O5 C5 -169.9(6) . . . . ?
C5 C6 O6 C7 175.8(6) . . . . ?
C8 C7 O6 C6 179.6(6) . . . . ?
C10 C9 O7 C8 -176.5(6) . . . . ?
C7 C8 O7 C9 -166.9(6) . . . . ?
C9 C10 O8 C11 177.5(6) . . . . ?
C12 C11 O8 C10 -175.8(6) . . . . ?
C14 C13 O9 C13 -177.8(4) . . . 4_655 ?
C16 C15 O10 C14 177.5(5) . . . . ?
C13 C14 O10 C15 -174.1(5) . . . . ?
C18 C17 O11 C16 177.9(5) . . . . ?
C15 C16 O11 C17 173.6(6) . . . . ?
C17 C18 O12 C18 -174.9(5) . . . 4_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2A Cl5 0.97 2.91 3.613(7) 130.4 .
C5 H5A Cl6 0.97 2.97 3.861(6) 152.5 1_554
C8 H8B Cl3 0.97 2.96 3.631(8) 127.1 1_554
C11 H11B Cl4 0.97 2.94 3.841(7) 155.7 .
C14 H14B Cl2 0.97 2.90 3.643(7) 133.8 3_564
C17 H17B Cl4 0.97 2.91 3.806(5) 155.0 3_565
O1 H1C O6 0.97 2.13 2.758(7) 121.6 .
O1 H1C O7 0.97 1.82 2.693(9) 149.6 .
O1 H1D O3 0.96 1.83 2.766(6) 164.5 .
O1 H1E O5 0.96 1.80 2.734(9) 166.5 .
O2 H2C O10 0.95 1.80 2.709(4) 157.4 .
O2 H2C O11 0.95 2.22 2.776(5) 116.0 .
O2 H2D O12 0.98 1.85 2.800(9) 162.6 .

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.051

####################################################################### 
# 
# 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_Pmc21_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1948611'
loop_
_audit_author_name
_audit_author_address
'Hanyue Zhang'
;Southeast University
China
;
_audit_update_record             
;
2019-08-30 deposited with the CCDC.	2019-09-02 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            'C12 H27 Cl4 Ga O7'
_chemical_formula_weight         494.85

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           26
_space_group_name_H-M_alt        'P m c 21'
_space_group_name_Hall           'P 2c -2'

_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, -y, z+1/2'
'-x, y, z'

_cell_length_a                   35.430(3)
_cell_length_b                   8.7631(6)
_cell_length_c                   10.0221(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3111.6(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_F_000             1524
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.869
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.730
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12118
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.875
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5144
_reflns_number_gt                4252
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1163P)²+7.4969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5144
_refine_ls_number_parameters     335
_refine_ls_number_restraints     175
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1863
_refine_ls_wR_factor_gt          0.1770
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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
Ga1 Ga 0.33390(2) 0.77019(11) 0.35480(9) 0.0126(2) Uani 1 1 d . . . . .
Ga2 Ga 0.0000 0.72999(16) 0.18651(14) 0.0143(3) Uani 1 2 d S T P . .
Cl1 Cl 0.33412(6) 0.5989(3) 0.5109(3) 0.0203(6) Uani 1 1 d . . . . .
Cl2 Cl 0.38480(7) 0.7467(2) 0.2356(3) 0.0222(6) Uani 1 1 d . . . . .
Cl3 Cl 0.28358(7) 0.7443(2) 0.2360(3) 0.0238(6) Uani 1 1 d . . . . .
Cl4 Cl 0.33303(5) 0.9964(3) 0.4442(3) 0.0166(5) Uani 1 1 d . . . . .
Cl5 Cl 0.05027(8) 0.7555(3) 0.3078(4) 0.0254(6) Uani 1 1 d . . . . .
Cl6 Cl 0.0000 0.5036(4) 0.0971(4) 0.0140(7) Uani 1 2 d S T P . .
Cl7 Cl 0.0000 0.9006(4) 0.0287(3) 0.0169(8) Uani 1 2 d S T P . .
C1 C 0.1311(3) 0.9188(12) 0.4682(10) 0.016(2) Uani 1 1 d . U . . .
H1A H 0.1291 0.8173 0.4254 0.019 Uiso 1 1 calc R U . . .
H1B H 0.1300 0.9979 0.3977 0.019 Uiso 1 1 calc R U . . .
C2 C 0.0993(3) 0.9411(12) 0.5662(10) 0.015(2) Uani 1 1 d . U . . .
H2A H 0.1024 1.0389 0.6144 0.019 Uiso 1 1 calc R U . . .
H2B H 0.0748 0.9434 0.5187 0.019 Uiso 1 1 calc R U . . .
C3 C 0.0659(3) 0.8049(12) 0.7291(11) 0.0158(19) Uani 1 1 d . U . . .
H3A H 0.0446 0.7920 0.6663 0.019 Uiso 1 1 calc R U . . .
H3B H 0.0616 0.8986 0.7821 0.019 Uiso 1 1 calc R U . . .
C4 C 0.0688(3) 0.6720(13) 0.8173(10) 0.017(2) Uani 1 1 d . U . . .
H4A H 0.0459 0.6644 0.8736 0.020 Uiso 1 1 calc R U . . .
H4B H 0.0708 0.5776 0.7634 0.020 Uiso 1 1 calc R U . . .
C5 C 0.1022(3) 0.5758(13) 1.0014(11) 0.024(2) Uani 1 1 d . U . . .
H5A H 0.1032 0.4724 0.9617 0.028 Uiso 1 1 calc R U . . .
H5B H 0.0793 0.5833 1.0574 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1376(3) 0.6037(13) 1.0866(11) 0.0192(19) Uani 1 1 d . U . . .
H6A H 0.1381 0.7102 1.1195 0.023 Uiso 1 1 calc R U . . .
H6B H 0.1380 0.5339 1.1642 0.023 Uiso 1 1 calc R U . . .
C7 C 0.2037(3) 0.5807(14) 1.0742(12) 0.025(3) Uani 1 1 d . U . . .
H7A H 0.2042 0.4998 1.1431 0.030 Uiso 1 1 calc R U . . .
H7B H 0.2064 0.6809 1.1189 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2352(3) 0.5571(13) 0.9758(10) 0.017(2) Uani 1 1 d . U . . .
H8A H 0.2597 0.5504 1.0225 0.021 Uiso 1 1 calc R U . . .
H8B H 0.2312 0.4619 0.9245 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2678(2) 0.6891(11) 0.8095(9) 0.0091(17) Uani 1 1 d . U . . .
H9A H 0.2696 0.5950 0.7552 0.011 Uiso 1 1 calc R U . . .
H9B H 0.2905 0.6955 0.8671 0.011 Uiso 1 1 calc R U . . .
C10 C 0.2655(2) 0.8292(11) 0.7187(9) 0.0103(18) Uani 1 1 d . U . . .
H10A H 0.2635 0.9233 0.7729 0.012 Uiso 1 1 calc R U . . .
H10B H 0.2884 0.8364 0.6623 0.012 Uiso 1 1 calc R U . . .
C11 C 0.2321(3) 0.9293(13) 0.5382(12) 0.025(3) Uani 1 1 d . U . . .
H11A H 0.2550 0.9234 0.4816 0.030 Uiso 1 1 calc R U . . .
H11B H 0.2313 1.0310 0.5810 0.030 Uiso 1 1 calc R U . . .
C12 C 0.1973(3) 0.9039(14) 0.4557(12) 0.025(2) Uani 1 1 d . U . . .
H12A H 0.1970 0.9750 0.3790 0.029 Uiso 1 1 calc R U . . .
H12B H 0.1969 0.7981 0.4210 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4665(2) 0.4321(12) 0.5709(11) 0.016(2) Uani 1 1 d . U . . .
H13A H 0.4656 0.5136 0.6392 0.019 Uiso 1 1 calc R U . . .
H13B H 0.4659 0.3320 0.6167 0.019 Uiso 1 1 calc R U . . .
C14 C 0.4345(3) 0.4460(12) 0.4797(11) 0.017(2) Uani 1 1 d . U . . .
H14A H 0.4106 0.4482 0.5309 0.021 Uiso 1 1 calc R U . . .
H14B H 0.4365 0.5421 0.4283 0.021 Uiso 1 1 calc R U . . .
C15 C 0.4003(3) 0.3095(12) 0.3157(10) 0.020(2) Uani 1 1 d . U . . .
H15A H 0.3971 0.4026 0.2609 0.024 Uiso 1 1 calc R U . . .
H15B H 0.3784 0.3015 0.3769 0.024 Uiso 1 1 calc R U . . .
C16 C 0.4018(3) 0.1717(13) 0.2270(11) 0.020(2) Uani 1 1 d . U . . .
H16A H 0.4064 0.0786 0.2805 0.024 Uiso 1 1 calc R U . . .
H16B H 0.3776 0.1593 0.1786 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4343(3) 0.0733(13) 0.0419(10) 0.017(2) Uani 1 1 d . U . . .
H17A H 0.4108 0.0674 -0.0114 0.020 Uiso 1 1 calc R U . . .
H17B H 0.4376 -0.0247 0.0896 0.020 Uiso 1 1 calc R U . . .
C18 C 0.4664(2) 0.1015(13) -0.0449(11) 0.016(2) Uani 1 1 d . U . . .
H18A H 0.4678 0.0219 -0.1149 0.019 Uiso 1 1 calc R U . . .
H18B H 0.4637 0.2020 -0.0889 0.019 Uiso 1 1 calc R U . . .
O1 O 0.1671(3) 0.7495(8) 0.7695(8) 0.027(2) Uani 1 1 d . U . . .
H1C H 0.1850 0.7162 0.8337 0.033 Uiso 1 1 d R U . . .
H1D H 0.1698 0.8198 0.7003 0.033 Uiso 1 1 d R U . . .
H1E H 0.1427 0.7229 0.8012 0.033 Uiso 1 1 d R U . . .
O2 O 0.5000 0.2345(10) 0.2776(9) 0.018(3) Uani 1 2 d S TU P . .
H2C H 0.4742 0.2531 0.2969 0.021 Uiso 1 1 d R U . . .
H2D H 0.5000 0.1624 0.2065 0.021 Uiso 1 2 d R U P . .
O3 O 0.16536(19) 0.9301(10) 0.5394(8) 0.0271(19) Uani 1 1 d . . . . .
O4 O 0.10022(18) 0.8157(8) 0.6584(6) 0.0127(15) Uani 1 1 d . U . . .
O5 O 0.1012(2) 0.6877(9) 0.8990(8) 0.0223(19) Uani 1 1 d . . . . .
O6 O 0.1688(2) 0.5750(9) 1.0010(8) 0.0259(16) Uani 1 1 d . U . . .
O7 O 0.23436(18) 0.6866(8) 0.8894(6) 0.0134(15) Uani 1 1 d . U . . .
O8 O 0.23278(18) 0.8120(8) 0.6372(6) 0.0119(15) Uani 1 1 d . U . . .
O9 O 0.5000 0.4458(12) 0.4925(10) 0.019(2) Uani 1 2 d S T P . .
O10 O 0.43463(19) 0.3193(9) 0.3914(7) 0.0175(16) Uani 1 1 d . U . . .
O11 O 0.43182(19) 0.1958(8) 0.1354(6) 0.0162(16) Uani 1 1 d . U . . .
O12 O 0.5000 0.0986(11) 0.0356(10) 0.0151(19) Uani 1 2 d S TU P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga1 Cl3 2.156(3) . ?
Ga1 Cl1 2.168(3) . ?
Ga1 Cl2 2.173(3) . ?
Ga1 Cl4 2.176(3) . ?
Ga2 Cl5 2.168(3) . ?
Ga2 Cl5 2.168(3) 4 ?
Ga2 Cl7 2.177(4) . ?
Ga2 Cl6 2.177(4) . ?
C1 O3 1.412(11) . ?
C1 C2 1.509(13) . ?
C2 O4 1.436(12) . ?
C3 O4 1.411(12) . ?
C3 C4 1.465(17) . ?
C4 O5 1.416(12) . ?
C5 O5 1.420(13) . ?
C5 C6 1.535(14) . ?
C6 O6 1.423(12) . ?
C7 O6 1.438(12) . ?
C7 C8 1.503(14) . ?
C8 O7 1.428(12) . ?
C9 O7 1.431(11) . ?
C9 C10 1.530(14) . ?
C10 O8 1.425(11) . ?
C11 O8 1.429(13) . ?
C11 C12 1.501(15) . ?
C12 O3 1.428(13) . ?
C13 O9 1.428(11) . ?
C13 C14 1.461(14) . ?
C14 O10 1.420(12) . ?
C15 O10 1.437(12) . ?
C15 C16 1.500(17) . ?
C16 O11 1.421(12) . ?
C17 O11 1.428(12) . ?
C17 C18 1.453(13) . ?
C18 O12 1.439(11) . ?
O9 C13 1.428(11) 4_655 ?
O12 C18 1.439(11) 4_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Ga1 Cl1 109.17(10) . . ?
Cl3 Ga1 Cl2 111.88(13) . . ?
Cl1 Ga1 Cl2 109.16(10) . . ?
Cl3 Ga1 Cl4 108.16(9) . . ?
Cl1 Ga1 Cl4 109.50(11) . . ?
Cl2 Ga1 Cl4 108.93(9) . . ?
Cl5 Ga2 Cl5 110.5(2) . 4 ?
Cl5 Ga2 Cl7 109.68(10) . . ?
Cl5 Ga2 Cl7 109.68(10) 4 . ?
Cl5 Ga2 Cl6 108.95(9) . . ?
Cl5 Ga2 Cl6 108.95(9) 4 . ?
Cl7 Ga2 Cl6 109.07(15) . . ?
O3 C1 C2 107.7(8) . . ?
O4 C2 C1 107.6(8) . . ?
O4 C3 C4 107.2(7) . . ?
O5 C4 C3 109.2(8) . . ?
O5 C5 C6 108.3(9) . . ?
O6 C6 C5 105.7(9) . . ?
O6 C7 C8 107.4(9) . . ?
O7 C8 C7 105.9(8) . . ?
O7 C9 C10 107.5(7) . . ?
O8 C10 C9 107.4(7) . . ?
O8 C11 C12 106.8(9) . . ?
O3 C12 C11 107.7(9) . . ?
O9 C13 C14 107.0(9) . . ?
O10 C14 C13 108.8(8) . . ?
O10 C15 C16 109.3(8) . . ?
O11 C16 C15 106.8(8) . . ?
O11 C17 C18 108.3(8) . . ?
O12 C18 C17 108.0(8) . . ?
C1 O3 C12 112.0(8) . . ?
C3 O4 C2 110.8(7) . . ?
C4 O5 C5 111.8(8) . . ?
C6 O6 C7 110.8(8) . . ?
C8 O7 C9 109.6(7) . . ?
C10 O8 C11 109.5(7) . . ?
C13 O9 C13 112.3(10) . 4_655 ?
C14 O10 C15 111.9(7) . . ?
C16 O11 C17 111.0(8) . . ?
C18 O12 C18 111.8(10) . 4_655 ?

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
O3 C1 C2 O4 -65.0(10) . . . . ?
O4 C3 C4 O5 55.5(12) . . . . ?
O5 C5 C6 O6 -65.6(11) . . . . ?
O6 C7 C8 O7 65.5(11) . . . . ?
O7 C9 C10 O8 -60.7(10) . . . . ?
O8 C11 C12 O3 66.3(11) . . . . ?
O9 C13 C14 O10 65.6(11) . . . . ?
O10 C15 C16 O11 -63.8(12) . . . . ?
O11 C17 C18 O12 63.6(11) . . . . ?
C2 C1 O3 C12 177.5(9) . . . . ?
C11 C12 O3 C1 176.1(9) . . . . ?
C4 C3 O4 C2 178.2(8) . . . . ?
C1 C2 O4 C3 -163.8(8) . . . . ?
C3 C4 O5 C5 170.3(9) . . . . ?
C6 C5 O5 C4 -178.7(8) . . . . ?
C5 C6 O6 C7 -173.5(9) . . . . ?
C8 C7 O6 C6 -177.3(9) . . . . ?
C7 C8 O7 C9 168.5(8) . . . . ?
C10 C9 O7 C8 179.8(8) . . . . ?
C9 C10 O8 C11 -172.1(8) . . . . ?
C12 C11 O8 C10 179.6(8) . . . . ?
C14 C13 O9 C13 -179.3(7) . . . 4_655 ?
C13 C14 O10 C15 169.0(8) . . . . ?
C16 C15 O10 C14 -178.7(8) . . . . ?
C15 C16 O11 C17 -177.1(8) . . . . ?
C18 C17 O11 C16 -177.6(8) . . . . ?
C17 C18 O12 C18 170.9(6) . . . 4_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2B Cl5 0.99 2.82 3.517(11) 128.2 .
C2 H2B Cl7 0.99 2.98 3.799(10) 140.5 2_575
C5 H5B Cl6 0.99 2.92 3.800(10) 148.3 1_556
C8 H8A Cl1 0.99 2.94 3.779(10) 142.7 3_565
C8 H8A Cl3 0.99 2.86 3.526(11) 125.3 1_556
C11 H11A Cl4 0.99 2.86 3.743(10) 148.6 .
C14 H14A Cl2 0.99 2.82 3.540(11) 130.0 3_565
C17 H17A Cl4 0.99 2.85 3.769(10) 155.2 3_564
O1 H1C O6 0.95 2.16 2.779(11) 121.7 .
O1 H1C O7 0.95 1.86 2.726(13) 151.3 .
O1 H1D O3 0.93 1.89 2.798(11) 164.9 .
O1 H1E O5 0.95 1.79 2.725(13) 166.1 .
O2 H2C O10 0.95 1.79 2.686(8) 156.8 .
O2 H2C O11 0.95 2.26 2.825(8) 117.1 .
O2 H2D O12 0.95 1.80 2.702(13) 156.4 .

_refine_diff_density_max         1.744
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.188

