# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Peak1
_database_code_depnum_ccdc_archive 'CCDC 2048025'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna '
;CSIR National Chemical Laboratory Pune
India
;
_audit_update_record             
;
2020-12-03 deposited with the CCDC.	2021-09-15 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            'C14 H20 O2'
_chemical_formula_weight         220.30

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   5.0851(17)
_cell_length_b                   13.6181(18)
_cell_length_c                   18.784(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1300.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      5.73
_cell_measurement_theta_max      72.64

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.125
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.096
_exptl_absorpt_coefficient_mu    0.578
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53763
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         5.722
_diffrn_reflns_theta_max         72.483
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             2552
_reflns_number_gt                2446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.681
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    0.992

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0364P)²+0.3375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0059(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 986 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_chemical_absolute_configuration S,S
_refine_ls_number_reflns         2552
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.2502(5) 0.18157(15) 0.79789(10) 0.0401(5) Uani 1 1 d . . . . .
H1A H 0.4142 0.2060 0.8144 0.048 Uiso 1 1 calc R U . . .
H1B H 0.1358 0.1482 0.8297 0.048 Uiso 1 1 calc R U . . .
C2 C 0.1812(4) 0.19401(12) 0.73079(9) 0.0251(4) Uani 1 1 d . . . . .
H2A H 0.0156 0.1685 0.7164 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3429(3) 0.24510(12) 0.67558(9) 0.0209(4) Uani 1 1 d . . . . .
H3A H 0.4101 0.1958 0.6414 0.025 Uiso 1 1 calc R U . . .
H3B H 0.4964 0.2761 0.6989 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1882(3) 0.32454(12) 0.63435(8) 0.0172(3) Uani 1 1 d . . . . .
C5 C 0.3713(3) 0.37722(12) 0.58129(8) 0.0171(3) Uani 1 1 d . . . . .
H5 H 0.5072 0.4140 0.6090 0.021 Uiso 1 1 calc R U . . .
C6 C 0.2331(3) 0.44974(12) 0.53098(9) 0.0215(4) Uani 1 1 d . . . . .
H6A H 0.1244 0.4130 0.4963 0.026 Uiso 1 1 calc R U . . .
H6B H 0.1154 0.4931 0.5588 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4334(3) 0.51122(12) 0.49169(9) 0.0215(4) Uani 1 1 d . . . . .
C8 C 0.5267(4) 0.48432(13) 0.42478(9) 0.0263(4) Uani 1 1 d . . . . .
H8 H 0.4529 0.4290 0.4013 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7263(4) 0.53715(14) 0.39191(10) 0.0322(4) Uani 1 1 d . . . . .
H9 H 0.7889 0.5175 0.3464 0.039 Uiso 1 1 calc R U . . .
C10 C 0.8346(4) 0.61877(14) 0.42531(10) 0.0327(5) Uani 1 1 d . . . . .
H10 H 0.9719 0.6547 0.4030 0.039 Uiso 1 1 calc R U . . .
C11 C 0.7407(4) 0.64739(13) 0.49162(11) 0.0318(4) Uani 1 1 d . . . . .
H11 H 0.8126 0.7034 0.5147 0.038 Uiso 1 1 calc R U . . .
C12 C 0.5417(4) 0.59393(13) 0.52400(9) 0.0265(4) Uani 1 1 d . . . . .
H12 H 0.4778 0.6142 0.5692 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0536(3) 0.39705(13) 0.68542(8) 0.0204(4) Uani 1 1 d . . . . .
H13A H -0.0540 0.4433 0.6570 0.024 Uiso 1 1 calc R U . . .
H13B H -0.0674 0.3599 0.7167 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2419(4) 0.45631(14) 0.73207(10) 0.0292(4) Uani 1 1 d . . . . .
H14A H 0.3532 0.4114 0.7595 0.044 Uiso 1 1 calc R U . . .
H14B H 0.1406 0.4977 0.7648 0.044 Uiso 1 1 calc R U . . .
H14C H 0.3527 0.4979 0.7019 0.044 Uiso 1 1 calc R U . . .
O1 O -0.0206(2) 0.27610(8) 0.59641(6) 0.0188(3) Uani 1 1 d . . . . .
H1 H 0.0417 0.2466 0.5609 0.028 Uiso 1 1 calc R U . . .
O2 O 0.5028(2) 0.30630(8) 0.53760(6) 0.0200(3) Uani 1 1 d . . . . .
H2 H 0.6532 0.2952 0.5543 0.030 Uiso 1 1 calc R U . . .


_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
C1 C2 1.319(3) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C2 C3 1.495(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.546(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O1 1.4390(19) . ?
C4 C13 1.538(2) . ?
C4 C5 1.541(2) . ?
C5 O2 1.4330(19) . ?
C5 C6 1.537(2) . ?
C5 H5 1.0000 . ?
C6 C7 1.511(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.392(2) . ?
C7 C12 1.393(2) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.529(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O1 H1 0.8400 . ?
O2 H2 0.8400 . ?

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
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C1 C2 C3 125.16(19) . . ?
C1 C2 H2A 117.4 . . ?
C3 C2 H2A 117.4 . . ?
C2 C3 C4 113.15(14) . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
O1 C4 C13 105.94(12) . . ?
O1 C4 C5 109.81(12) . . ?
C13 C4 C5 111.94(13) . . ?
O1 C4 C3 107.64(12) . . ?
C13 C4 C3 111.32(13) . . ?
C5 C4 C3 110.02(13) . . ?
O2 C5 C6 107.12(12) . . ?
O2 C5 C4 109.79(13) . . ?
C6 C5 C4 114.87(13) . . ?
O2 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
C7 C6 C5 110.38(14) . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6B 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C12 118.12(17) . . ?
C8 C7 C6 121.65(16) . . ?
C12 C7 C6 120.11(16) . . ?
C9 C8 C7 120.94(17) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.20(17) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.51(18) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 119.77(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 121.44(17) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C14 C13 C4 114.69(14) . . ?
C14 C13 H13A 108.6 . . ?
C4 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C4 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C4 O1 H1 109.5 . . ?
C5 O2 H2 109.5 . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.159
_refine_diff_density_rms         0.034



####################################################################### 
# 
# 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_(2S3R)ephd
_database_code_depnum_ccdc_archive 'CCDC 2048024'
loop_
_audit_author_name
_audit_author_address
'Gamidi Rama Krishna'
;CSIR National Chemical Laboratory Pune
India
;

_audit_update_record             
;
2021-08-09 deposited with the CCDC.	2021-09-15 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_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            'C14 H20 O2'
_chemical_formula_weight         220.30

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   12.4314(16)
_cell_length_b                   5.0981(7)
_cell_length_c                   20.634(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.370(4)
_cell_angle_gamma                90
_cell_volume                     1254.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9753
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      74.77

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5122
_exptl_absorpt_correction_T_max  0.7543
_exptl_absorpt_process_details   'SADABS; Bruker, 2016'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON II CPAD'
_diffrn_measurement_method       '\ f and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26579
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.232
_diffrn_reflns_theta_max         74.791
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4986
_reflns_number_gt                4938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.943
_reflns_Friedel_fraction_full    0.979

_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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0532P)²+0.1958P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2113 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4986
_refine_ls_number_parameters     295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
O2 O 0.09113(9) 0.3876(2) 0.00985(5) 0.0191(2) Uani 1 1 d . . . . .
H2 H 0.0940 0.5386 -0.0059 0.029 Uiso 1 1 calc R U . . .
O3 O 0.90826(9) 0.3623(2) 0.55397(6) 0.0187(2) Uani 1 1 d . . . . .
H3 H 0.9676 0.4140 0.5462 0.028 Uiso 1 1 calc R U . . .
O1 O 0.10619(9) -0.1382(2) -0.04660(5) 0.0183(2) Uani 1 1 d . . . . .
H1 H 0.0444 -0.0784 -0.0444 0.027 Uiso 1 1 calc R U . . .
O4 O 0.90556(9) 0.9002(2) 0.49136(5) 0.0193(2) Uani 1 1 d . . . . .
H4 H 0.9059 1.0494 0.5087 0.029 Uiso 1 1 calc R U . . .
C5 C 0.19391(12) 0.2523(3) 0.01452(7) 0.0162(3) Uani 1 1 d . . . . .
H5 H 0.2532 0.3857 0.0153 0.019 Uiso 1 1 calc R U . . .
C13 C 0.13311(13) 0.2333(3) -0.11305(7) 0.0192(3) Uani 1 1 d . . . . .
H13A H 0.0595 0.3064 -0.1127 0.023 Uiso 1 1 calc R U . . .
H13B H 0.1838 0.3825 -0.1136 0.023 Uiso 1 1 calc R U . . .
C19 C 0.81090(12) 0.7548(3) 0.49805(7) 0.0165(3) Uani 1 1 d . . . . .
H19 H 0.7518 0.8822 0.5019 0.020 Uiso 1 1 calc R U . . .
C4 C 0.18107(12) 0.0753(3) -0.04788(7) 0.0157(3) Uani 1 1 d . . . . .
C18 C 0.84313(12) 0.5848(3) 0.56274(7) 0.0160(3) Uani 1 1 d . . . . .
C6 C 0.22627(13) 0.1060(3) 0.08224(7) 0.0205(3) Uani 1 1 d . . . . .
H6A H 0.1626 -0.0038 0.0859 0.025 Uiso 1 1 calc R U . . .
H6B H 0.2907 -0.0111 0.0843 0.025 Uiso 1 1 calc R U . . .
C27 C 0.91341(13) 0.7437(3) 0.62328(8) 0.0205(3) Uani 1 1 d . . . . .
H27A H 0.9845 0.7967 0.6143 0.025 Uiso 1 1 calc R U . . .
H27B H 0.8721 0.9056 0.6277 0.025 Uiso 1 1 calc R U . . .
C20 C 0.76595(13) 0.5985(3) 0.43249(8) 0.0205(3) Uani 1 1 d . . . . .
H20A H 0.8267 0.4880 0.4248 0.025 Uiso 1 1 calc R U . . .
H20B H 0.7048 0.4813 0.4368 0.025 Uiso 1 1 calc R U . . .
C21 C 0.72233(14) 0.7793(3) 0.37302(8) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.73668(13) 0.4709(3) 0.57673(8) 0.0204(3) Uani 1 1 d . . . . .
H17A H 0.6895 0.3889 0.5348 0.024 Uiso 1 1 calc R U . . .
H17B H 0.7591 0.3316 0.6114 0.024 Uiso 1 1 calc R U . . .
C3 C 0.29387(13) -0.0548(3) -0.04687(8) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.3169 -0.1727 -0.0073 0.023 Uiso 1 1 calc R U . . .
H3B H 0.2828 -0.1638 -0.0879 0.023 Uiso 1 1 calc R U . . .
C2 C 0.38698(13) 0.1383(3) -0.04387(8) 0.0223(3) Uani 1 1 d . . . . .
H2A H 0.4213 0.2185 -0.0015 0.027 Uiso 1 1 calc R U . . .
C25 C 0.58250(14) 1.0883(4) 0.31090(9) 0.0274(4) Uani 1 1 d . . . . .
H25 H 0.5134 1.1772 0.3055 0.033 Uiso 1 1 calc R U . . .
C26 C 0.62106(14) 0.9118(4) 0.36341(8) 0.0239(4) Uani 1 1 d . . . . .
H26 H 0.5773 0.8804 0.3936 0.029 Uiso 1 1 calc R U . . .
C14 C 0.11813(14) 0.0731(4) -0.17756(8) 0.0240(4) Uani 1 1 d . . . . .
H14A H 0.1912 0.0471 -0.1859 0.036 Uiso 1 1 calc R U . . .
H14B H 0.0682 0.1671 -0.2158 0.036 Uiso 1 1 calc R U . . .
H14C H 0.0854 -0.0978 -0.1724 0.036 Uiso 1 1 calc R U . . .
C16 C 0.66799(14) 0.6722(3) 0.60060(9) 0.0248(4) Uani 1 1 d . . . . .
H16 H 0.6993 0.7455 0.6442 0.030 Uiso 1 1 calc R U . . .
C28 C 0.94052(15) 0.5933(4) 0.68987(8) 0.0261(4) Uani 1 1 d . . . . .
H28A H 0.8726 0.5772 0.7048 0.039 Uiso 1 1 calc R U . . .
H28B H 0.9981 0.6880 0.7242 0.039 Uiso 1 1 calc R U . . .
H28C H 0.9683 0.4181 0.6835 0.039 Uiso 1 1 calc R U . . .
C7 C 0.25707(14) 0.2970(3) 0.14041(8) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.17952(15) 0.3749(4) 0.17383(8) 0.0260(4) Uani 1 1 d . . . . .
H8 H 0.1066 0.3000 0.1615 0.031 Uiso 1 1 calc R U . . .
C11 C 0.39192(15) 0.5964(4) 0.21104(9) 0.0286(4) Uani 1 1 d . . . . .
H11 H 0.4649 0.6711 0.2235 0.034 Uiso 1 1 calc R U . . .
C9 C 0.20768(16) 0.5613(4) 0.22503(9) 0.0302(4) Uani 1 1 d . . . . .
H9 H 0.1539 0.6122 0.2474 0.036 Uiso 1 1 calc R U . . .
C10 C 0.31377(16) 0.6737(4) 0.24374(8) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.3326 0.8020 0.2785 0.033 Uiso 1 1 calc R U . . .
C12 C 0.36345(14) 0.4100(4) 0.16009(8) 0.0253(4) Uani 1 1 d . . . . .
H12 H 0.4177 0.3582 0.1381 0.030 Uiso 1 1 calc R U . . .
C1 C 0.42462(15) 0.2048(4) -0.09519(9) 0.0318(4) Uani 1 1 d . . . . .
H1A H 0.3926 0.1291 -0.1384 0.038 Uiso 1 1 calc R U . . .
H1B H 0.4838 0.3285 -0.0890 0.038 Uiso 1 1 calc R U . . .
C22 C 0.78402(16) 0.8263(4) 0.32724(9) 0.0300(4) Uani 1 1 d . . . . .
H22 H 0.8530 0.7373 0.3323 0.036 Uiso 1 1 calc R U . . .
C24 C 0.64545(15) 1.1346(4) 0.26615(9) 0.0299(4) Uani 1 1 d . . . . .
H24 H 0.6201 1.2564 0.2302 0.036 Uiso 1 1 calc R U . . .
C23 C 0.74557(17) 1.0018(4) 0.27432(10) 0.0355(5) Uani 1 1 d . . . . .
H23 H 0.7883 1.0310 0.2434 0.043 Uiso 1 1 calc R U . . .
C15 C 0.56786(16) 0.7550(4) 0.56597(10) 0.0334(4) Uani 1 1 d . . . . .
H15A H 0.5336 0.6866 0.5222 0.040 Uiso 1 1 calc R U . . .
H15B H 0.5300 0.8832 0.5848 0.040 Uiso 1 1 calc R U . . .


_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
O2 C5 1.4313(18) . ?
O2 H2 0.8400 . ?
O3 C18 1.4343(18) . ?
O3 H3 0.8400 . ?
O1 C4 1.4374(17) . ?
O1 H1 0.8400 . ?
O4 C19 1.4302(18) . ?
O4 H4 0.8400 . ?
C5 C6 1.534(2) . ?
C5 C4 1.543(2) . ?
C5 H5 1.0000 . ?
C13 C14 1.528(2) . ?
C13 C4 1.536(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C19 C20 1.533(2) . ?
C19 C18 1.547(2) . ?
C19 H19 1.0000 . ?
C4 C3 1.546(2) . ?
C18 C27 1.538(2) . ?
C18 C17 1.545(2) . ?
C6 C7 1.509(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C27 C28 1.526(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C20 C21 1.508(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.393(2) . ?
C21 C22 1.395(2) . ?
C17 C16 1.504(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C3 C2 1.507(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C2 C1 1.317(3) . ?
C2 H2A 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C24 1.388(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C15 1.318(3) . ?
C16 H16 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C7 C8 1.392(2) . ?
C7 C12 1.394(2) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C11 C12 1.387(2) . ?
C11 C10 1.387(3) . ?
C11 H11 0.9500 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C22 C23 1.388(3) . ?
C22 H22 0.9500 . ?
C24 C23 1.385(3) . ?
C24 H24 0.9500 . ?
C23 H23 0.9500 . ?
C15 H15A 0.9500 . ?
C15 H15B 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
C5 O2 H2 109.5 . . ?
C18 O3 H3 109.5 . . ?
C4 O1 H1 109.5 . . ?
C19 O4 H4 109.5 . . ?
O2 C5 C6 107.19(11) . . ?
O2 C5 C4 110.21(11) . . ?
C6 C5 C4 114.51(13) . . ?
O2 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
C14 C13 C4 113.84(13) . . ?
C14 C13 H13A 108.8 . . ?
C4 C13 H13A 108.8 . . ?
C14 C13 H13B 108.8 . . ?
C4 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
O4 C19 C20 106.82(11) . . ?
O4 C19 C18 110.72(12) . . ?
C20 C19 C18 114.30(13) . . ?
O4 C19 H19 108.3 . . ?
C20 C19 H19 108.3 . . ?
C18 C19 H19 108.3 . . ?
O1 C4 C13 108.64(12) . . ?
O1 C4 C5 110.04(11) . . ?
C13 C4 C5 110.31(12) . . ?
O1 C4 C3 105.34(12) . . ?
C13 C4 C3 111.31(12) . . ?
C5 C4 C3 111.06(12) . . ?
O3 C18 C27 107.91(12) . . ?
O3 C18 C17 105.68(12) . . ?
C27 C18 C17 111.51(13) . . ?
O3 C18 C19 110.64(11) . . ?
C27 C18 C19 110.81(12) . . ?
C17 C18 C19 110.16(12) . . ?
C7 C6 C5 110.71(13) . . ?
C7 C6 H6A 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
C28 C27 C18 113.40(13) . . ?
C28 C27 H27A 108.9 . . ?
C18 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C18 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C21 C20 C19 110.99(13) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 117.88(16) . . ?
C26 C21 C20 121.04(15) . . ?
C22 C21 C20 121.05(15) . . ?
C16 C17 C18 113.60(14) . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C2 C3 C4 113.81(13) . . ?
C2 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C1 C2 C3 125.29(16) . . ?
C1 C2 H2A 117.4 . . ?
C3 C2 H2A 117.4 . . ?
C26 C25 C24 119.65(16) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 121.72(16) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C16 C17 125.30(17) . . ?
C15 C16 H16 117.4 . . ?
C17 C16 H16 117.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C7 C12 118.06(15) . . ?
C8 C7 C6 121.50(15) . . ?
C12 C7 C6 120.38(14) . . ?
C9 C8 C7 120.69(16) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C12 C11 C10 119.96(16) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C9 C8 120.61(16) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.19(16) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C11 C12 C7 121.49(16) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
H1A C1 H1B 120.0 . . ?
C23 C22 C21 120.68(17) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C24 C25 119.44(17) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C24 C23 C22 120.62(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C16 C15 H15A 120.0 . . ?
C16 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?

_refine_diff_density_max         0.216
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.036



# start Validation Reply Form
_vrf_PLAT417_2S,3R-ephd          
;
PROBLEM: Short Inter D-H..H-D       H3       ..H4       .       2.08 Ang.  
RESPONSE: Usually, the distance between the H...H is less than 1.8 Ang
considered as the disorder, however in our case the distance is more
than 2 Ang, moreover it follows the D...A sequence appropriately
without any misplacement of position of atoms. Thus, the assigned 
proton positions are correct. 
;



_publcif_funding_html            
;
;
