# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2127281'
loop_
_audit_author_name
_audit_author_address
'Yi Cheng'
;Yunnan University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 O4'
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.68250(10)
_cell_length_b                   16.3666(4)
_cell_length_c                   11.6128(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.787(2)
_cell_angle_gamma                90
_cell_volume                     699.84(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7694
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3540
_cell_measurement_theta_min      2.1330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.207
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1432
_reflns_number_total             1703
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.072
_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)+(0.0677P)²+0.0903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1085
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C00A(H00A), C00C(H00C)
2.b Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.5147(2) 0.58161(5) 0.22004(6) 0.0197(2) Uani 1 1 d . . . . .
O002 O 0.5547(2) 0.88344(4) 0.24779(7) 0.0201(2) Uani 1 1 d . . . . .
O003 O 0.2513(2) 0.51272(4) 0.36304(7) 0.0228(2) Uani 1 1 d . . . . .
H003 H 0.3188 0.4732 0.3255 0.034 Uiso 1 1 calc GR . . . .
O004 O 0.2883(2) 0.94677(5) 0.39556(7) 0.0224(2) Uani 1 1 d . . . . .
H004 H 0.3511 0.9877 0.3604 0.034 Uiso 1 1 calc GR . . . .
C005 C 0.3563(3) 0.73099(6) 0.33071(9) 0.0139(2) Uani 1 1 d . . . . .
H005 H 0.4621 0.7338 0.2586 0.017 Uiso 1 1 calc R . . . .
C006 C 0.2705(3) 0.65573(6) 0.37809(8) 0.0140(2) Uani 1 1 d . . . . .
C007 C 0.2833(3) 0.80235(6) 0.39166(9) 0.0144(2) Uani 1 1 d . . . . .
C008 C 0.1116(3) 0.65156(6) 0.48684(9) 0.0155(2) Uani 1 1 d . . . . .
H008 H 0.0546 0.6011 0.5186 0.019 Uiso 1 1 calc R . . . .
C009 C 0.3873(3) 0.88129(6) 0.33838(9) 0.0152(2) Uani 1 1 d . . . . .
C00A C 0.1243(3) 0.79852(6) 0.50003(9) 0.0157(2) Uani 1 1 d . . . . .
H00A H 0.0755 0.8462 0.5405 0.019 Uiso 1 1 calc R . . . .
C00B C 0.3564(3) 0.58024(6) 0.31252(9) 0.0154(2) Uani 1 1 d . . . . .
C00C C 0.0394(3) 0.72279(6) 0.54712(9) 0.0167(2) Uani 1 1 d . . . . .
H00C H -0.0661 0.7199 0.6193 0.020 Uiso 1 1 calc R . . . .


_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
O001 C00B 1.2292(13) . ?
O002 C009 1.2271(13) . ?
O003 H003 0.8200 . ?
O003 C00B 1.3120(12) . ?
O004 H004 0.8200 . ?
O004 C009 1.3149(12) . ?
C005 H005 0.9300 . ?
C005 C006 1.3872(13) . ?
C005 C007 1.3937(14) . ?
C006 C008 1.4008(14) . ?
C006 C00B 1.4877(14) . ?
C007 C009 1.4850(14) . ?
C007 C00A 1.3967(14) . ?
C008 H008 0.9300 . ?
C008 C00C 1.3874(14) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.3920(14) . ?
C00C H00C 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
C00B O003 H003 109.5 . . ?
C009 O004 H004 109.5 . . ?
C006 C005 H005 120.1 . . ?
C006 C005 C007 119.74(10) . . ?
C007 C005 H005 120.1 . . ?
C005 C006 C008 120.07(9) . . ?
C005 C006 C00B 118.90(9) . . ?
C008 C006 C00B 121.02(9) . . ?
C005 C007 C009 117.70(9) . . ?
C005 C007 C00A 120.41(9) . . ?
C00A C007 C009 121.88(9) . . ?
C006 C008 H008 120.0 . . ?
C00C C008 C006 119.95(9) . . ?
C00C C008 H008 120.0 . . ?
O002 C009 O004 123.75(9) . . ?
O002 C009 C007 121.18(9) . . ?
O004 C009 C007 115.07(9) . . ?
C007 C00A H00A 120.2 . . ?
C00C C00A C007 119.54(9) . . ?
C00C C00A H00A 120.2 . . ?
O001 C00B O003 123.53(9) . . ?
O001 C00B C006 122.60(9) . . ?
O003 C00B C006 113.86(9) . . ?
C008 C00C C00A 120.30(10) . . ?
C008 C00C H00C 119.9 . . ?
C00A C00C H00C 119.9 . . ?

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
C005 C006 C008 C00C 0.12(16) . . . . ?
C005 C006 C00B O001 3.20(16) . . . . ?
C005 C006 C00B O003 -177.50(9) . . . . ?
C005 C007 C009 O002 -5.05(15) . . . . ?
C005 C007 C009 O004 175.23(9) . . . . ?
C005 C007 C00A C00C 0.12(16) . . . . ?
C006 C005 C007 C009 178.72(9) . . . . ?
C006 C005 C007 C00A -0.02(15) . . . . ?
C006 C008 C00C C00A -0.03(16) . . . . ?
C007 C005 C006 C008 -0.09(15) . . . . ?
C007 C005 C006 C00B -178.97(8) . . . . ?
C007 C00A C00C C008 -0.09(16) . . . . ?
C008 C006 C00B O001 -175.66(9) . . . . ?
C008 C006 C00B O003 3.64(14) . . . . ?
C009 C007 C00A C00C -178.58(9) . . . . ?
C00A C007 C009 O002 173.68(9) . . . . ?
C00A C007 C009 O004 -6.04(15) . . . . ?
C00B C006 C008 C00C 178.97(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2127284'
loop_
_audit_author_name
_audit_author_address
'Yi Cheng'
;Yunnan University
China
;
_audit_update_record             
;
2021-12-08 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-10-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 O4'
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_chemical_melting_point          ?
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.68200(10)
_cell_length_b                   16.3668(4)
_cell_length_c                   11.6126(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.779(2)
_cell_angle_gamma                90
_cell_volume                     699.74(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8270
_cell_measurement_theta_min      2.1330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.197
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1437
_reflns_number_total             1718
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0360
_refine_ls_restrained_S_all      1.052
_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)+(0.0647P)²+0.1141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1056
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C00A(H00A), C00C(H00C)
2.b Idealised tetrahedral OH refined as rotating group:
 O003(H003), O004(H004)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O001 O 0.5148(2) 0.41835(5) 0.22001(7) 0.0197(2) Uani 1 1 d . . . . .
O002 O 0.5545(2) 0.11659(4) 0.24769(7) 0.0202(2) Uani 1 1 d . . . . .
O003 O 0.2513(2) 0.48724(4) 0.36307(7) 0.0228(2) Uani 1 1 d . . . . .
H003 H 0.3217 0.5268 0.3262 0.034 Uiso 1 1 calc GR . . . .
O004 O 0.2882(2) 0.05327(5) 0.39554(7) 0.0225(2) Uani 1 1 d . . . . .
H004 H 0.3530 0.0123 0.3608 0.034 Uiso 1 1 calc GR . . . .
C005 C 0.2832(3) 0.19774(6) 0.39164(9) 0.0144(2) Uani 1 1 d . . . . .
C006 C 0.3563(3) 0.26895(6) 0.33082(9) 0.0137(2) Uani 1 1 d . . . . .
H006 H 0.4623 0.2661 0.2587 0.016 Uiso 1 1 calc R . . . .
C007 C 0.2707(3) 0.34432(6) 0.37813(8) 0.0141(2) Uani 1 1 d . . . . .
C008 C 0.1119(3) 0.34847(6) 0.48679(9) 0.0155(2) Uani 1 1 d . . . . .
H008 H 0.0549 0.3989 0.5186 0.019 Uiso 1 1 calc R . . . .
C009 C 0.3871(3) 0.11874(6) 0.33835(9) 0.0153(2) Uani 1 1 d . . . . .
C00A C 0.1242(3) 0.20151(6) 0.50002(9) 0.0157(2) Uani 1 1 d . . . . .
H00A H 0.0752 0.1538 0.5404 0.019 Uiso 1 1 calc R . . . .
C00B C 0.3567(3) 0.41976(6) 0.31253(9) 0.0155(2) Uani 1 1 d . . . . .
C00C C 0.0395(3) 0.27719(6) 0.54703(9) 0.0164(2) Uani 1 1 d . . . . .
H00C H -0.0661 0.2801 0.6192 0.020 Uiso 1 1 calc R . . . .


_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
O001 C00B 1.2290(13) . ?
O002 C009 1.2277(13) . ?
O003 H003 0.8200 . ?
O003 C00B 1.3118(12) . ?
O004 H004 0.8200 . ?
O004 C009 1.3147(12) . ?
C005 C006 1.3911(14) . ?
C005 C009 1.4857(14) . ?
C005 C00A 1.3967(14) . ?
C006 H006 0.9300 . ?
C006 C007 1.3883(13) . ?
C007 C008 1.3996(14) . ?
C007 C00B 1.4873(14) . ?
C008 H008 0.9300 . ?
C008 C00C 1.3879(14) . ?
C00A H00A 0.9300 . ?
C00A C00C 1.3907(14) . ?
C00C H00C 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
C00B O003 H003 109.5 . . ?
C009 O004 H004 109.5 . . ?
C006 C005 C009 117.71(9) . . ?
C006 C005 C00A 120.46(9) . . ?
C00A C005 C009 121.82(9) . . ?
C005 C006 H006 120.1 . . ?
C007 C006 C005 119.80(10) . . ?
C007 C006 H006 120.1 . . ?
C006 C007 C008 119.99(9) . . ?
C006 C007 C00B 118.94(9) . . ?
C008 C007 C00B 121.07(9) . . ?
C007 C008 H008 120.0 . . ?
C00C C008 C007 119.94(9) . . ?
C00C C008 H008 120.0 . . ?
O002 C009 O004 123.75(9) . . ?
O002 C009 C005 121.15(9) . . ?
O004 C009 C005 115.11(9) . . ?
C005 C00A H00A 120.3 . . ?
C00C C00A C005 119.47(9) . . ?
C00C C00A H00A 120.3 . . ?
O001 C00B O003 123.60(9) . . ?
O001 C00B C007 122.61(9) . . ?
O003 C00B C007 113.79(9) . . ?
C008 C00C C00A 120.34(9) . . ?
C008 C00C H00C 119.8 . . ?
C00A C00C H00C 119.8 . . ?

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
C005 C006 C007 C008 0.11(15) . . . . ?
C005 C006 C007 C00B 178.99(8) . . . . ?
C005 C00A C00C C008 0.10(16) . . . . ?
C006 C005 C009 O002 5.02(15) . . . . ?
C006 C005 C009 O004 -175.29(9) . . . . ?
C006 C005 C00A C00C -0.11(15) . . . . ?
C006 C007 C008 C00C -0.13(15) . . . . ?
C006 C007 C00B O001 -3.13(16) . . . . ?
C006 C007 C00B O003 177.44(9) . . . . ?
C007 C008 C00C C00A 0.02(16) . . . . ?
C008 C007 C00B O001 175.74(9) . . . . ?
C008 C007 C00B O003 -3.69(14) . . . . ?
C009 C005 C006 C007 -178.74(9) . . . . ?
C009 C005 C00A C00C 178.59(9) . . . . ?
C00A C005 C006 C007 0.01(15) . . . . ?
C00A C005 C009 O002 -173.72(9) . . . . ?
C00A C005 C009 O004 5.97(15) . . . . ?
C00B C007 C008 C00C -178.98(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
