# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2023

####################################################################### 
# 
# 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_PrPzPy
_database_code_depnum_ccdc_archive 'CCDC 2192347'
loop_
_audit_author_name
_audit_author_address
'Anirban Karmakar'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Lisboa, Portugal
Portugal
;
_audit_update_record             
;
2022-07-25 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 N2 O2 S'
_chemical_formula_weight         530.66

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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.6071(7)
_cell_length_b                   10.1092(4)
_cell_length_c                   19.5816(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.641(5)
_cell_angle_gamma                90
_cell_volume                     2891.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3184
_cell_measurement_theta_min      3.0260
_cell_measurement_theta_max      66.8770

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.245
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9730
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.026
_diffrn_reflns_theta_max         66.918
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5084
_reflns_number_gt                4020
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0779P)²+0.7381P] 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
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5084
_refine_ls_number_parameters     356
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0507
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1370
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.028
_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
S1 S 1.07891(4) 0.51231(8) 0.60848(3) 0.0703(2) Uani 1 1 d . . . . .
N2 N 0.58052(11) 0.24970(17) 0.46860(9) 0.0475(4) Uani 1 1 d . . . . .
O4 O 0.64026(12) -0.09663(18) 0.21922(9) 0.0702(5) Uani 1 1 d . . . . .
O3 O 0.25587(12) 0.30213(19) 0.59075(11) 0.0767(5) Uani 1 1 d . . . . .
N1 N 1.04324(13) 0.72591(19) 0.69749(11) 0.0609(5) Uani 1 1 d . . . . .
C10 C 0.81015(14) 0.4963(2) 0.58134(10) 0.0474(5) Uani 1 1 d . . . . .
C18 C 0.57944(13) 0.3270(2) 0.52393(10) 0.0457(5) Uani 1 1 d . . . . .
C16 C 0.72958(14) 0.4128(2) 0.54107(10) 0.0468(5) Uani 1 1 d . . . . .
C28 C 0.65022(14) 0.1625(2) 0.38713(11) 0.0495(5) Uani 1 1 d . . . . .
C19 C 0.65421(14) 0.2530(2) 0.44791(11) 0.0479(5) Uani 1 1 d . . . . .
C21 C 0.49466(13) 0.3185(2) 0.54227(10) 0.0471(5) Uani 1 1 d . . . . .
C9 C 0.89642(14) 0.4681(2) 0.57899(10) 0.0496(5) Uani 1 1 d . . . . .
H9 H 0.9035 0.3960 0.5519 0.060 Uiso 1 1 calc R U . . .
C17 C 0.65265(14) 0.4081(2) 0.56164(11) 0.0483(5) Uani 1 1 d . . . . .
H17 H 0.6504 0.4591 0.6005 0.058 Uiso 1 1 calc R U . . .
C20 C 0.72900(14) 0.3335(2) 0.48258(11) 0.0511(5) Uani 1 1 d . . . . .
H20 H 0.7787 0.3345 0.4668 0.061 Uiso 1 1 calc R U . . .
C7 C 0.96420(14) 0.6524(2) 0.65897(12) 0.0527(5) Uani 1 1 d . . . . .
C29 C 0.59132(15) 0.0562(2) 0.37146(12) 0.0548(5) Uani 1 1 d . . . . .
H29 H 0.5544 0.0435 0.3992 0.066 Uiso 1 1 calc R U . . .
C11 C 0.80320(15) 0.6023(2) 0.62439(12) 0.0558(5) Uani 1 1 d . . . . .
H11 H 0.7465 0.6224 0.6274 0.067 Uiso 1 1 calc R U . . .
C24 C 0.33281(15) 0.3027(2) 0.57215(12) 0.0559(5) Uani 1 1 d . . . . .
C26 C 0.42654(15) 0.2298(2) 0.50616(12) 0.0539(5) Uani 1 1 d . . . . .
H26 H 0.4350 0.1742 0.4712 0.065 Uiso 1 1 calc R U . . .
C22 C 0.47975(15) 0.3996(2) 0.59421(12) 0.0555(5) Uani 1 1 d . . . . .
H22 H 0.5244 0.4605 0.6193 0.067 Uiso 1 1 calc R U . . .
C31 C 0.63945(15) -0.0141(2) 0.27465(11) 0.0560(5) Uani 1 1 d . . . . .
C30 C 0.58488(16) -0.0323(2) 0.31616(12) 0.0570(5) Uani 1 1 d . . . . .
H30 H 0.5444 -0.1032 0.3070 0.068 Uiso 1 1 calc R U . . .
C8 C 0.97189(14) 0.5451(2) 0.61605(11) 0.0517(5) Uani 1 1 d . . . . .
C6 C 1.12349(15) 0.6546(2) 0.73422(13) 0.0580(6) Uani 1 1 d . . . . .
C25 C 0.34583(15) 0.2211(2) 0.52047(13) 0.0586(6) Uani 1 1 d . . . . .
H25 H 0.3009 0.1606 0.4953 0.070 Uiso 1 1 calc R U . . .
C12 C 0.87838(15) 0.6786(2) 0.66284(13) 0.0583(6) Uani 1 1 d . . . . .
H12 H 0.8715 0.7482 0.6916 0.070 Uiso 1 1 calc R U . . .
C23 C 0.39977(16) 0.3915(2) 0.60929(13) 0.0600(6) Uani 1 1 d . . . . .
H23 H 0.3913 0.4461 0.6446 0.072 Uiso 1 1 calc R U . . .
C5 C 1.14761(15) 0.5474(3) 0.69984(14) 0.0641(6) Uani 1 1 d . . . . .
C33 C 0.70296(18) 0.1800(3) 0.34329(14) 0.0722(7) Uani 1 1 d . . . . .
H33 H 0.7425 0.2518 0.3516 0.087 Uiso 1 1 calc R U . . .
C1 C 1.17933(17) 0.6843(3) 0.80543(15) 0.0722(7) Uani 1 1 d . . . . .
H1 H 1.1638 0.7537 0.8300 0.087 Uiso 1 1 calc R U . . .
C13 C 1.03187(19) 0.8606(3) 0.72035(17) 0.0775(8) Uani 1 1 d . . . . .
H13A H 1.0915 0.8963 0.7487 0.093 Uiso 1 1 calc R U . . .
H13B H 0.9956 0.8578 0.7516 0.093 Uiso 1 1 calc R U . . .
C32 C 0.69754(18) 0.0933(3) 0.28825(14) 0.0756(8) Uani 1 1 d . . . . .
H32 H 0.7334 0.1070 0.2597 0.091 Uiso 1 1 calc R U . . .
C4 C 1.22480(18) 0.4736(3) 0.73501(19) 0.0905(10) Uani 1 1 d . . . . .
H4 H 1.2397 0.4019 0.7116 0.109 Uiso 1 1 calc R U . . .
C34 C 0.5787(2) -0.2058(3) 0.20284(15) 0.0803(8) Uani 1 1 d . . . . .
H34A H 0.5806 -0.2502 0.1601 0.120 Uiso 1 1 calc R U . . .
H34B H 0.5177 -0.1745 0.1942 0.120 Uiso 1 1 calc R U . . .
H34C H 0.5963 -0.2662 0.2432 0.120 Uiso 1 1 calc R U . . .
C27 C 0.18555(19) 0.2114(3) 0.5543(2) 0.0884(9) Uani 1 1 d . . . . .
H27A H 0.1625 0.2307 0.5030 0.133 Uiso 1 1 calc R U . . .
H27B H 0.1368 0.2188 0.5733 0.133 Uiso 1 1 calc R U . . .
H27C H 0.2096 0.1230 0.5619 0.133 Uiso 1 1 calc R U . . .
C2 C 1.2573(2) 0.6118(3) 0.83995(18) 0.0972(11) Uani 1 1 d . . . . .
H2 H 1.2949 0.6344 0.8871 0.117 Uiso 1 1 calc R U . . .
C3 C 1.2802(2) 0.5069(4) 0.8056(2) 0.1096(13) Uani 1 1 d . U . . .
H3 H 1.3327 0.4580 0.8295 0.131 Uiso 1 1 calc R U . . .
C14 C 0.9866(3) 0.9503(4) 0.6576(2) 0.1168(14) Uani 1 1 d . . . . .
H14A H 0.9256 0.9168 0.6313 0.140 Uiso 1 1 calc R U . . .
H14B H 0.9801 1.0369 0.6765 0.140 Uiso 1 1 calc R U . . .
C15 C 1.0326(4) 0.9647(7) 0.6085(4) 0.196(3) Uani 1 1 d . . . . .
H15A H 1.0076 1.0387 0.5771 0.294 Uiso 1 1 calc R U . . .
H15B H 1.0252 0.8858 0.5797 0.294 Uiso 1 1 calc R U . . .
H15C H 1.0965 0.9796 0.6350 0.294 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
S1 C8 1.760(2) . ?
S1 C5 1.767(2) . ?
N2 C18 1.341(3) . ?
N2 C19 1.348(3) . ?
O4 C31 1.372(3) . ?
O4 C34 1.423(3) . ?
O3 C24 1.372(3) . ?
O3 C27 1.415(3) . ?
N1 C6 1.404(3) . ?
N1 C7 1.409(3) . ?
N1 C13 1.464(3) . ?
C10 C11 1.391(3) . ?
C10 C9 1.393(3) . ?
C10 C16 1.489(3) . ?
C18 C17 1.389(3) . ?
C18 C21 1.491(3) . ?
C16 C17 1.395(3) . ?
C16 C20 1.396(3) . ?
C28 C29 1.377(3) . ?
C28 C33 1.394(3) . ?
C28 C19 1.485(3) . ?
C19 C20 1.388(3) . ?
C21 C26 1.380(3) . ?
C21 C22 1.388(3) . ?
C9 C8 1.385(3) . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C20 H20 0.9300 . ?
C7 C12 1.393(3) . ?
C7 C8 1.403(3) . ?
C29 C30 1.381(3) . ?
C29 H29 0.9300 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9300 . ?
C24 C23 1.375(3) . ?
C24 C25 1.375(3) . ?
C26 C25 1.386(3) . ?
C26 H26 0.9300 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9300 . ?
C31 C32 1.379(3) . ?
C31 C30 1.381(3) . ?
C30 H30 0.9300 . ?
C6 C1 1.392(3) . ?
C6 C5 1.396(3) . ?
C25 H25 0.9300 . ?
C12 H12 0.9300 . ?
C23 H23 0.9300 . ?
C5 C4 1.378(4) . ?
C33 C32 1.368(3) . ?
C33 H33 0.9300 . ?
C1 C2 1.377(4) . ?
C1 H1 0.9300 . ?
C13 C14 1.489(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C32 H32 0.9300 . ?
C4 C3 1.389(4) . ?
C4 H4 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C2 C3 1.368(4) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C14 C15 1.395(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
C8 S1 C5 97.60(10) . . ?
C18 N2 C19 118.94(17) . . ?
C31 O4 C34 117.1(2) . . ?
C24 O3 C27 117.7(2) . . ?
C6 N1 C7 117.27(19) . . ?
C6 N1 C13 120.22(19) . . ?
C7 N1 C13 118.46(19) . . ?
C11 C10 C9 117.42(19) . . ?
C11 C10 C16 121.73(19) . . ?
C9 C10 C16 120.82(19) . . ?
N2 C18 C17 122.11(19) . . ?
N2 C18 C21 115.23(17) . . ?
C17 C18 C21 122.66(18) . . ?
C17 C16 C20 117.37(18) . . ?
C17 C16 C10 121.24(18) . . ?
C20 C16 C10 121.36(19) . . ?
C29 C28 C33 117.0(2) . . ?
C29 C28 C19 119.70(19) . . ?
C33 C28 C19 123.3(2) . . ?
N2 C19 C20 121.79(19) . . ?
N2 C19 C28 115.27(18) . . ?
C20 C19 C28 122.93(19) . . ?
C26 C21 C22 117.5(2) . . ?
C26 C21 C18 120.19(19) . . ?
C22 C21 C18 122.32(19) . . ?
C8 C9 C10 121.4(2) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C18 C17 C16 119.81(19) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C20 C16 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C16 C20 H20 120.0 . . ?
C12 C7 C8 117.81(19) . . ?
C12 C7 N1 123.2(2) . . ?
C8 C7 N1 118.99(19) . . ?
C28 C29 C30 122.6(2) . . ?
C28 C29 H29 118.7 . . ?
C30 C29 H29 118.7 . . ?
C12 C11 C10 121.8(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
O3 C24 C23 115.8(2) . . ?
O3 C24 C25 124.3(2) . . ?
C23 C24 C25 119.9(2) . . ?
C21 C26 C25 121.9(2) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
O4 C31 C32 116.3(2) . . ?
O4 C31 C30 124.3(2) . . ?
C32 C31 C30 119.4(2) . . ?
C29 C30 C31 119.1(2) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 S1 120.49(17) . . ?
C7 C8 S1 118.70(16) . . ?
C1 C6 C5 118.0(2) . . ?
C1 C6 N1 122.2(2) . . ?
C5 C6 N1 119.7(2) . . ?
C24 C25 C26 119.4(2) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C11 C12 C7 120.7(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 S1 120.6(2) . . ?
C6 C5 S1 118.26(19) . . ?
C32 C33 C28 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 H1 119.7 . . ?
N1 C13 C14 112.8(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C33 C32 C31 120.7(2) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.9(3) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C15 C14 C13 115.0(4) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.040

_shelxl_version_number           2014/6

