# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_20230606LSJ_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2295497'
loop_
_audit_author_name
_audit_author_address
'Shuaijiang Liu'
;Chengdu University of Traditional Chinese Medicine
China
;
_audit_update_record             
;
2023-09-18 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H30 N2 O2'
_chemical_formula_weight         534.63

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'

_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                   14.5252(4)
_cell_length_b                   12.5893(3)
_cell_length_c                   16.5370(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.271(2)
_cell_angle_gamma                90
_cell_volume                     2887.64(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4702
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      67.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.596
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19415
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.186
_diffrn_reflns_theta_max         68.353
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             5212
_reflns_number_gt                3055
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0510P)²+0.3055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5212
_refine_ls_number_parameters     376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1651
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_restrained_S_all      1.198
_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
O001 O 0.11755(17) 0.22020(16) 0.63453(16) 0.0877(7) Uani 1 1 d . . . . .
C1 C 0.19699(19) 0.42717(19) 0.60166(15) 0.0507(6) Uani 1 1 d . . . . .
O1 O -0.02978(17) 0.29117(17) 0.59314(16) 0.0886(7) Uani 1 1 d . . . . .
N003 N 0.48712(17) 0.58637(19) 0.63459(17) 0.0669(7) Uani 1 1 d . . . . .
H2 H -0.034(2) 0.694(3) 0.603(2) 0.086(12) Uiso 1 1 d . . . . .
N004 N 0.0231(2) 0.68746(18) 0.60740(17) 0.0655(7) Uani 1 1 d . . . . .
C006 C 0.22840(19) 0.53224(19) 0.60252(16) 0.0510(6) Uani 1 1 d . . . . .
C007 C 0.16553(18) 0.61580(19) 0.60599(16) 0.0501(6) Uani 1 1 d . . . . .
C008 C 0.3506(2) 0.6011(2) 0.52565(18) 0.0588(7) Uani 1 1 d . . . . .
C009 C 0.3266(2) 0.55970(19) 0.59834(18) 0.0555(7) Uani 1 1 d . . . . .
C00A C 0.07015(19) 0.5931(2) 0.60520(16) 0.0539(6) Uani 1 1 d . . . . .
C00B C 0.4234(2) 0.5152(2) 0.74928(18) 0.0605(7) Uani 1 1 d . . . . .
C00C C 0.0380(2) 0.4898(2) 0.60523(17) 0.0574(7) Uani 1 1 d . . . . .
H00C H -0.024848 0.475974 0.605300 0.069 Uiso 1 1 calc R U . . .
C00D C 0.2638(2) 0.3377(2) 0.59399(17) 0.0603(7) Uani 1 1 d . . . . .
H00A H 0.328440 0.365938 0.604599 0.072 Uiso 1 1 calc R U . . .
H00B H 0.265645 0.285222 0.637400 0.072 Uiso 1 1 calc R U . . .
C00E C 0.4110(2) 0.5525(2) 0.66320(19) 0.0586(7) Uani 1 1 d . . . . .
C00F C 0.2347(2) 0.2833(2) 0.50844(19) 0.0605(7) Uani 1 1 d . . . . .
C00G C 0.1012(2) 0.4070(2) 0.60514(16) 0.0540(7) Uani 1 1 d . . . . .
C00H C 0.1765(2) 0.7298(2) 0.61287(18) 0.0579(7) Uani 1 1 d . . . . .
C00I C 0.4510(2) 0.6158(2) 0.5512(2) 0.0656(8) Uani 1 1 d . . . . .
C00J C 0.2207(2) 0.3406(3) 0.43438(19) 0.0677(8) Uani 1 1 d . . . . .
H00J H 0.226791 0.414143 0.437168 0.081 Uiso 1 1 calc R U . . .
C00K C 0.0668(2) 0.2967(2) 0.61252(18) 0.0629(8) Uani 1 1 d . . . . .
C00L C 0.0860(2) 0.7711(2) 0.61291(19) 0.0642(8) Uani 1 1 d . . . . .
C00M C 0.2522(2) 0.8002(2) 0.6197(2) 0.0692(8) Uani 1 1 d . . . . .
H00M H 0.312320 0.775121 0.619307 0.083 Uiso 1 1 calc R U . . .
C00N C 0.3727(2) 0.5615(3) 0.7983(2) 0.0762(9) Uani 1 1 d . . . . .
H00N H 0.333144 0.619360 0.776994 0.091 Uiso 1 1 calc R U . . .
C00O C 0.2239(3) 0.1741(2) 0.5018(2) 0.0800(10) Uani 1 1 d . . . . .
H00O H 0.233017 0.133599 0.550606 0.096 Uiso 1 1 calc R U . . .
C00P C 0.2967(3) 0.6279(2) 0.4435(2) 0.0747(9) Uani 1 1 d . . . . .
H00P H 0.230181 0.618960 0.425687 0.090 Uiso 1 1 calc R U . . .
C00Q C 0.4986(3) 0.6567(2) 0.4960(3) 0.0844(10) Uani 1 1 d . . . . .
H00Q H 0.565120 0.665843 0.513011 0.101 Uiso 1 1 calc R U . . .
C00R C 0.4826(2) 0.4294(3) 0.7837(2) 0.0787(9) Uani 1 1 d . . . . .
H00R H 0.518815 0.397180 0.752690 0.094 Uiso 1 1 calc R U . . .
C00S C 0.1978(2) 0.2906(3) 0.3557(2) 0.0834(10) Uani 1 1 d . . . . .
H00S H 0.189348 0.330102 0.306509 0.100 Uiso 1 1 calc R U . . .
C00T C 0.2374(3) 0.9074(2) 0.6269(2) 0.0842(10) Uani 1 1 d . . . . .
H00T H 0.288040 0.954572 0.631918 0.101 Uiso 1 1 calc R U . . .
C00U C 0.0707(3) 0.8787(2) 0.6199(2) 0.0837(10) Uani 1 1 d . . . . .
H00U H 0.010797 0.904648 0.619899 0.100 Uiso 1 1 calc R U . . .
C00V C 0.5875(2) 0.5988(3) 0.6848(2) 0.0918(11) Uani 1 1 d . . . . .
H00D H 0.624852 0.541241 0.673005 0.138 Uiso 1 1 calc R U . . .
H00E H 0.591910 0.598590 0.743895 0.138 Uiso 1 1 calc R U . . .
H00F H 0.611843 0.664931 0.670629 0.138 Uiso 1 1 calc R U . . .
C00W C 0.4437(3) 0.6826(3) 0.4159(3) 0.0965(13) Uani 1 1 d . . . . .
H00W H 0.473693 0.710879 0.378302 0.116 Uiso 1 1 calc R U . . .
C00X C 0.1473(3) 0.9461(3) 0.6268(3) 0.0917(11) Uani 1 1 d . . . . .
H00X H 0.138919 1.018797 0.631590 0.110 Uiso 1 1 calc R U . . .
C00Y C 0.1877(3) 0.1818(4) 0.3519(3) 0.1013(13) Uani 1 1 d . . . . .
H00Y H 0.172557 0.147616 0.299710 0.122 Uiso 1 1 calc R U . . .
C00Z C 0.4882(3) 0.3913(3) 0.8638(2) 0.0915(11) Uani 1 1 d . . . . .
H00Z H 0.527188 0.333198 0.885615 0.110 Uiso 1 1 calc R U . . .
C010 C 0.3440(3) 0.6681(3) 0.3889(2) 0.0917(11) Uani 1 1 d . . . . .
H010 H 0.309043 0.685540 0.333723 0.110 Uiso 1 1 calc R U . . .
C011 C 0.3789(3) 0.5245(3) 0.8779(2) 0.0932(11) Uani 1 1 d . . . . .
H011 H 0.343983 0.557446 0.909746 0.112 Uiso 1 1 calc R U . . .
C012 C -0.0716(3) 0.1874(3) 0.5994(3) 0.1019(13) Uani 1 1 d . . . . .
H01A H -0.134358 0.182223 0.557352 0.122 Uiso 1 1 calc R U . . .
H01B H -0.030706 0.132370 0.587474 0.122 Uiso 1 1 calc R U . . .
C013 C 0.4368(3) 0.4386(3) 0.9105(2) 0.0937(11) Uani 1 1 d . . . . .
H013 H 0.440663 0.413015 0.964204 0.112 Uiso 1 1 calc R U . . .
C014 C 0.1997(3) 0.1240(3) 0.4236(3) 0.1041(13) Uani 1 1 d . . . . .
H014 H 0.191726 0.050707 0.420295 0.125 Uiso 1 1 calc R U . . .
C015 C -0.0817(4) 0.1710(3) 0.6806(3) 0.141(2) Uani 1 1 d . . . . .
H01C H -0.109353 0.102180 0.682887 0.211 Uiso 1 1 calc R U . . .
H01D H -0.019533 0.174853 0.722133 0.211 Uiso 1 1 calc R U . . .
H01E H -0.123062 0.224647 0.692046 0.211 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
O001 C00K 1.202(3) . ?
C1 C006 1.398(3) . ?
C1 C00G 1.433(4) . ?
C1 C00D 1.516(3) . ?
O1 C00K 1.345(4) . ?
O1 C012 1.458(3) . ?
N003 C00I 1.373(4) . ?
N003 C00E 1.392(3) . ?
N003 C00V 1.456(4) . ?
N004 C00A 1.376(3) . ?
N004 C00L 1.380(3) . ?
N004 H2 0.81(3) . ?
C006 C007 1.405(3) . ?
C006 C009 1.489(4) . ?
C007 C00A 1.411(3) . ?
C007 C00H 1.445(3) . ?
C008 C00P 1.394(4) . ?
C008 C00I 1.405(4) . ?
C008 C009 1.445(4) . ?
C009 C00E 1.372(4) . ?
C00A C00C 1.382(3) . ?
C00B C00N 1.377(4) . ?
C00B C00R 1.393(4) . ?
C00B C00E 1.458(4) . ?
C00C C00G 1.389(4) . ?
C00C H00C 0.9300 . ?
C00D C00F 1.515(4) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00F C00J 1.384(4) . ?
C00F C00O 1.384(4) . ?
C00G C00K 1.492(4) . ?
C00H C00M 1.391(4) . ?
C00H C00L 1.412(4) . ?
C00I C00Q 1.396(4) . ?
C00J C00S 1.394(4) . ?
C00J H00J 0.9300 . ?
C00L C00U 1.384(4) . ?
C00M C00T 1.377(4) . ?
C00M H00M 0.9300 . ?
C00N C011 1.373(4) . ?
C00N H00N 0.9300 . ?
C00O C014 1.387(5) . ?
C00O H00O 0.9300 . ?
C00P C010 1.381(4) . ?
C00P H00P 0.9300 . ?
C00Q C00W 1.367(5) . ?
C00Q H00Q 0.9300 . ?
C00R C00Z 1.388(5) . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.376(5) . ?
C00S H00S 0.9300 . ?
C00T C00X 1.395(4) . ?
C00T H00T 0.9300 . ?
C00U C00X 1.376(4) . ?
C00U H00U 0.9300 . ?
C00V H00D 0.9600 . ?
C00V H00E 0.9600 . ?
C00V H00F 0.9600 . ?
C00W C010 1.395(5) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y C014 1.358(5) . ?
C00Y H00Y 0.9300 . ?
C00Z C013 1.361(5) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 C013 1.378(5) . ?
C011 H011 0.9300 . ?
C012 C015 1.409(5) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C015 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 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
C006 C1 C00G 119.0(2) . . ?
C006 C1 C00D 119.3(2) . . ?
C00G C1 C00D 121.7(2) . . ?
C00K O1 C012 117.2(3) . . ?
C00I N003 C00E 108.6(2) . . ?
C00I N003 C00V 124.2(3) . . ?
C00E N003 C00V 126.9(3) . . ?
C00A N004 C00L 109.6(2) . . ?
C00A N004 H2 126(2) . . ?
C00L N004 H2 124(2) . . ?
C1 C006 C007 119.6(2) . . ?
C1 C006 C009 122.2(2) . . ?
C007 C006 C009 118.1(2) . . ?
C006 C007 C00A 119.8(2) . . ?
C006 C007 C00H 133.6(2) . . ?
C00A C007 C00H 106.6(2) . . ?
C00P C008 C00I 119.6(3) . . ?
C00P C008 C009 133.9(3) . . ?
C00I C008 C009 106.5(3) . . ?
C00E C009 C008 107.0(2) . . ?
C00E C009 C006 126.5(2) . . ?
C008 C009 C006 126.4(3) . . ?
N004 C00A C00C 129.9(3) . . ?
N004 C00A C007 108.6(2) . . ?
C00C C00A C007 121.4(2) . . ?
C00N C00B C00R 117.4(3) . . ?
C00N C00B C00E 120.4(3) . . ?
C00R C00B C00E 122.1(3) . . ?
C00A C00C C00G 118.9(2) . . ?
C00A C00C H00C 120.5 . . ?
C00G C00C H00C 120.5 . . ?
C00F C00D C1 113.9(2) . . ?
C00F C00D H00A 108.8 . . ?
C1 C00D H00A 108.8 . . ?
C00F C00D H00B 108.8 . . ?
C1 C00D H00B 108.8 . . ?
H00A C00D H00B 107.7 . . ?
C009 C00E N003 109.3(3) . . ?
C009 C00E C00B 127.4(3) . . ?
N003 C00E C00B 123.4(3) . . ?
C00J C00F C00O 117.7(3) . . ?
C00J C00F C00D 121.2(3) . . ?
C00O C00F C00D 121.1(3) . . ?
C00C C00G C1 121.1(2) . . ?
C00C C00G C00K 117.5(2) . . ?
C1 C00G C00K 121.4(2) . . ?
C00M C00H C00L 118.6(3) . . ?
C00M C00H C007 134.8(3) . . ?
C00L C00H C007 106.5(2) . . ?
N003 C00I C00Q 129.9(3) . . ?
N003 C00I C008 108.6(2) . . ?
C00Q C00I C008 121.5(3) . . ?
C00F C00J C00S 121.5(3) . . ?
C00F C00J H00J 119.3 . . ?
C00S C00J H00J 119.3 . . ?
O001 C00K O1 122.2(3) . . ?
O001 C00K C00G 125.5(3) . . ?
O1 C00K C00G 112.3(3) . . ?
N004 C00L C00U 129.3(3) . . ?
N004 C00L C00H 108.5(2) . . ?
C00U C00L C00H 122.2(3) . . ?
C00T C00M C00H 119.4(3) . . ?
C00T C00M H00M 120.3 . . ?
C00H C00M H00M 120.3 . . ?
C011 C00N C00B 121.8(3) . . ?
C011 C00N H00N 119.1 . . ?
C00B C00N H00N 119.1 . . ?
C00F C00O C014 121.1(3) . . ?
C00F C00O H00O 119.5 . . ?
C014 C00O H00O 119.5 . . ?
C010 C00P C008 118.7(3) . . ?
C010 C00P H00P 120.6 . . ?
C008 C00P H00P 120.6 . . ?
C00W C00Q C00I 117.5(4) . . ?
C00W C00Q H00Q 121.3 . . ?
C00I C00Q H00Q 121.3 . . ?
C00Z C00R C00B 120.8(3) . . ?
C00Z C00R H00R 119.6 . . ?
C00B C00R H00R 119.6 . . ?
C00Y C00S C00J 119.0(4) . . ?
C00Y C00S H00S 120.5 . . ?
C00J C00S H00S 120.5 . . ?
C00M C00T C00X 120.8(3) . . ?
C00M C00T H00T 119.6 . . ?
C00X C00T H00T 119.6 . . ?
C00X C00U C00L 117.7(3) . . ?
C00X C00U H00U 121.2 . . ?
C00L C00U H00U 121.2 . . ?
N003 C00V H00D 109.5 . . ?
N003 C00V H00E 109.5 . . ?
H00D C00V H00E 109.5 . . ?
N003 C00V H00F 109.5 . . ?
H00D C00V H00F 109.5 . . ?
H00E C00V H00F 109.5 . . ?
C00Q C00W C010 122.0(3) . . ?
C00Q C00W H00W 119.0 . . ?
C010 C00W H00W 119.0 . . ?
C00U C00X C00T 121.3(3) . . ?
C00U C00X H00X 119.4 . . ?
C00T C00X H00X 119.4 . . ?
C014 C00Y C00S 120.5(4) . . ?
C014 C00Y H00Y 119.7 . . ?
C00S C00Y H00Y 119.7 . . ?
C013 C00Z C00R 120.3(3) . . ?
C013 C00Z H00Z 119.9 . . ?
C00R C00Z H00Z 119.9 . . ?
C00P C010 C00W 120.6(4) . . ?
C00P C010 H010 119.7 . . ?
C00W C010 H010 119.7 . . ?
C00N C011 C013 120.0(3) . . ?
C00N C011 H011 120.0 . . ?
C013 C011 H011 120.0 . . ?
C015 C012 O1 111.2(3) . . ?
C015 C012 H01A 109.4 . . ?
O1 C012 H01A 109.4 . . ?
C015 C012 H01B 109.4 . . ?
O1 C012 H01B 109.4 . . ?
H01A C012 H01B 108.0 . . ?
C00Z C013 C011 119.7(4) . . ?
C00Z C013 H013 120.2 . . ?
C011 C013 H013 120.2 . . ?
C00Y C014 C00O 120.2(4) . . ?
C00Y C014 H014 119.9 . . ?
C00O C014 H014 119.9 . . ?
C012 C015 H01C 109.5 . . ?
C012 C015 H01D 109.5 . . ?
H01C C015 H01D 109.5 . . ?
C012 C015 H01E 109.5 . . ?
H01C C015 H01E 109.5 . . ?
H01D C015 H01E 109.5 . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.041



