# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_2-As
_database_code_depnum_ccdc_archive 'CCDC 1940303'
loop_
_audit_author_name
_audit_author_address
'Daniel K. Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

_audit_creation_date             2018-01-18T09:38:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C5 H9 As O3'
_chemical_formula_weight         192.04

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   5.9923(18)
_cell_length_b                   10.546(3)
_cell_length_c                   10.779(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.379(4)
_cell_angle_gamma                90
_cell_volume                     670.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1481
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      25.16

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       blade
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_F_000             384

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5890
_shelx_estimated_absorpt_T_min   0.406
_shelx_estimated_absorpt_T_max   0.952

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_number            5947
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         26.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             1387
_reflns_number_gt                1086
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_molecular_graphics    'DIAMOND 4.5'
_computing_publication_material  'Microsoft Word 2017'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0123P)²+0.7991P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1387
_refine_ls_number_parameters     83
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.104

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.26912(6) 0.41066(4) 0.06945(3) 0.01718(12) Uani 1 d . .
O1 O 0.0983(4) 0.5224(2) 0.1331(2) 0.0179(5) Uani 1 d . .
O2 O 0.1156(4) 0.2728(2) 0.0954(2) 0.0207(6) Uani 1 d . .
O3 O 0.4825(4) 0.3979(3) 0.2068(2) 0.0250(6) Uani 1 d . .
C1 C 0.0612(6) 0.4979(3) 0.2605(3) 0.0157(7) Uani 1 d . .
H1A H -0.103049 0.504264 0.262118 0.019 Uiso 1 calc . .
H1B H 0.140149 0.563682 0.317643 0.019 Uiso 1 calc . .
C2 C 0.0375(5) 0.2664(3) 0.2149(3) 0.0171(7) Uani 1 d . .
H2A H 0.072627 0.181383 0.252351 0.021 Uiso 1 calc . .
H2B H -0.129319 0.277159 0.199674 0.021 Uiso 1 calc . .
C3 C 0.4057(5) 0.3625(3) 0.3208(3) 0.0183(8) Uani 1 d . .
H3A H 0.475154 0.420129 0.38954 0.022 Uiso 1 calc . .
H3B H 0.458631 0.275393 0.344495 0.022 Uiso 1 calc . .
C4 C 0.1462(5) 0.3674(3) 0.3088(3) 0.0132(7) Uani 1 d . .
C5 C 0.0853(6) 0.3418(4) 0.4367(3) 0.0207(8) Uani 1 d . .
H5A H -0.080082 0.339816 0.429013 0.031 Uiso 1 calc . .
H5B H 0.147959 0.409049 0.495499 0.031 Uiso 1 calc . .
H5C H 0.148712 0.259862 0.468389 0.031 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
As1 O2 1.770(2) . ?
As1 O1 1.777(2) . ?
As1 O3 1.778(2) . ?
O1 C1 1.453(4) . ?
O2 C2 1.449(4) . ?
O3 C3 1.437(4) . ?
C1 C4 1.526(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C4 1.532(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.538(4) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.512(5) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 As1 O1 97.57(11) . . ?
O2 As1 O3 97.03(11) . . ?
O1 As1 O3 96.13(11) . . ?
C1 O1 As1 116.33(19) . . ?
C2 O2 As1 116.0(2) . . ?
C3 O3 As1 116.04(19) . . ?
O1 C1 C4 112.6(3) . . ?
O1 C1 H1A 109.1 . . ?
C4 C1 H1A 109.1 . . ?
O1 C1 H1B 109.1 . . ?
C4 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
O2 C2 C4 112.8(3) . . ?
O2 C2 H2A 109 . . ?
C4 C2 H2A 109 . . ?
O2 C2 H2B 109 . . ?
C4 C2 H2B 109 . . ?
H2A C2 H2B 107.8 . . ?
O3 C3 C4 113.2(3) . . ?
O3 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
O3 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C1 110.6(3) . . ?
C5 C4 C2 109.6(3) . . ?
C1 C4 C2 109.0(3) . . ?
C5 C4 C3 108.9(3) . . ?
C1 C4 C3 109.2(3) . . ?
C2 C4 C3 109.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

####################################################################### 
# 
# 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_3-As
_database_code_depnum_ccdc_archive 'CCDC 1940304'
loop_
_audit_author_name
_audit_author_address
'Daniel K. Unruh'
;Texas Tech University
United States of America
;
_audit_update_record             
;
2019-08-13 deposited with the CCDC.	2019-08-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT430_coz18_07            
;
PROBLEM: Short Inter D...A Contact O2       ..O2        .       2.83 Ang.  
RESPONSE: This is a packing feature of these types of structures.
;
# end Validation Reply Form

_audit_creation_date             2018-01-18T15:47:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C6 H11 As O3'
_chemical_formula_weight         206.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.018(2)
_cell_length_b                   11.627(5)
_cell_length_c                   10.644(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.280(6)
_cell_angle_gamma                90
_cell_volume                     744.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5042
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      27.17

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.475
_exptl_crystal_size_mid          0.425
_exptl_crystal_size_min          0.4
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_F_000             416

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    4.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5899
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.266

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_number            8373
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.595
_diffrn_reflns_theta_max         27.117
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             1643
_reflns_number_gt                1550
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_molecular_graphics    'DIAMOND 4.5'
_computing_publication_material  'Microsoft Word 2017'
_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²+0.5645P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1643
_refine_ls_number_parameters     92
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0177
_refine_ls_R_factor_gt           0.0158
_refine_ls_wR_factor_ref         0.0385
_refine_ls_wR_factor_gt          0.038
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.055

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.72591(3) 0.44042(2) 0.39368(2) 0.01283(6) Uani 1 d . .
O1 O 0.76602(17) 0.31873(10) 0.49363(10) 0.0140(2) Uani 1 d . .
O2 O 0.42865(19) 0.44089(9) 0.38953(11) 0.0153(2) Uani 1 d . .
O3 O 0.75269(19) 0.36449(10) 0.24897(10) 0.0169(2) Uani 1 d . .
C1 C 0.6003(3) 0.22872(13) 0.47684(14) 0.0122(3) Uani 1 d . .
H1A H 0.489 0.2365 0.5424 0.015 Uiso 1 calc . .
H1B H 0.6732 0.1529 0.4878 0.015 Uiso 1 calc . .
C2 C 0.3230(3) 0.33704(13) 0.34156(15) 0.0138(3) Uani 1 d . .
H2A H 0.2699 0.35 0.2535 0.017 Uiso 1 calc . .
H2B H 0.192 0.3197 0.3916 0.017 Uiso 1 calc . .
C3 C 0.6555(3) 0.25011(14) 0.24600(15) 0.0150(3) Uani 1 d . .
H3A H 0.7751 0.1925 0.2595 0.018 Uiso 1 calc . .
H3B H 0.5845 0.2363 0.1618 0.018 Uiso 1 calc . .
C4 C 0.4811(2) 0.23361(13) 0.34649(14) 0.0108(3) Uani 1 d . .
C5 C 0.3547(3) 0.12107(14) 0.31823(15) 0.0149(3) Uani 1 d . .
H5A H 0.2724 0.1294 0.2363 0.018 Uiso 1 calc . .
H5B H 0.4648 0.0586 0.3093 0.018 Uiso 1 calc . .
C6 C 0.1898(3) 0.08441(14) 0.41705(15) 0.0166(3) Uani 1 d . .
H6A H 0.0826 0.1465 0.4293 0.025 Uiso 1 calc . .
H6B H 0.2708 0.0683 0.4968 0.025 Uiso 1 calc . .
H6C H 0.1105 0.0151 0.3882 0.025 Uiso 1 calc . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
As1 O1 1.7809(12) . ?
As1 O2 1.7876(13) . ?
As1 O3 1.7882(13) . ?
O1 C1 1.4519(18) . ?
O2 C2 1.4481(19) . ?
O3 C3 1.453(2) . ?
C1 C4 1.537(2) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C4 1.533(2) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.540(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.537(2) . ?
C5 C6 1.535(2) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?

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 As1 O2 97.41(5) . . ?
O1 As1 O3 96.17(6) . . ?
O2 As1 O3 96.01(5) . . ?
C1 O1 As1 115.03(9) . . ?
C2 O2 As1 115.52(9) . . ?
C3 O3 As1 114.88(9) . . ?
O1 C1 C4 112.21(12) . . ?
O1 C1 H1A 109.2 . . ?
C4 C1 H1A 109.2 . . ?
O1 C1 H1B 109.2 . . ?
C4 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
O2 C2 C4 112.28(12) . . ?
O2 C2 H2A 109.1 . . ?
C4 C2 H2A 109.1 . . ?
O2 C2 H2B 109.1 . . ?
C4 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
O3 C3 C4 112.58(13) . . ?
O3 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
O3 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C2 C4 C1 109.05(12) . . ?
C2 C4 C5 111.08(13) . . ?
C1 C4 C5 110.76(12) . . ?
C2 C4 C3 108.51(13) . . ?
C1 C4 C3 108.98(12) . . ?
C5 C4 C3 108.40(12) . . ?
C6 C5 C4 115.51(13) . . ?
C6 C5 H5A 108.4 . . ?
C4 C5 H5A 108.4 . . ?
C6 C5 H5B 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

