# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cu_cfe_dl_lh_004_0m
_audit_block_doi                 10.5517/ccdc.csd.cc2729sf
_database_code_depnum_ccdc_archive 'CCDC 2057804'
loop_
_audit_author_name
_audit_author_address
'DaiBing Luo'
;Analytical Testing Center,Sichuan University
China
;
_audit_update_record             
;
2021-01-21 deposited with the CCDC.	2021-06-30 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            'C37 H28 N2 O4'
_chemical_formula_weight         564.61

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      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                   8.74890(10)
_cell_length_b                   13.6198(2)
_cell_length_c                   24.4364(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2911.80(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    299(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.674
_shelx_estimated_absorpt_T_min   0.798
_shelx_estimated_absorpt_T_max   0.936
_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      299(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33568
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.617
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_full        67.072
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5153
_reflns_number_gt                4430
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.993

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0845P)²+0.0811P] 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 1736 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5153
_refine_ls_number_parameters     391
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1164
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.040
_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 0.9018(2) 0.37889(16) 0.44832(10) 0.0800(6) Uani 1 1 d . . . . .
N002 N 0.7229(2) 0.27405(16) 0.41679(8) 0.0553(5) Uani 1 1 d . . . . .
O003 O 0.9176(2) 0.55380(17) 0.41237(11) 0.0872(7) Uani 1 1 d . . . . .
H003 H 0.9394 0.5063 0.4314 0.131 Uiso 1 1 calc R U . . .
O004 O 0.6962(4) 0.7480(2) 0.44221(11) 0.1021(9) Uani 1 1 d . . . . .
C005 C 0.5725(3) 0.42498(19) 0.36178(10) 0.0553(6) Uani 1 1 d . . . . .
N006 N 0.9253(3) 0.1642(2) 0.42834(11) 0.0752(7) Uani 1 1 d . . . . .
C007 C 0.4912(3) 0.5089(2) 0.34022(10) 0.0598(6) Uani 1 1 d . . . . .
C008 C 0.7869(3) 0.3660(2) 0.41919(10) 0.0561(6) Uani 1 1 d . . . . .
C009 C 0.5674(3) 0.6004(2) 0.33699(10) 0.0614(7) Uani 1 1 d . . . . .
C00A C 0.7960(3) 0.1978(2) 0.44879(11) 0.0559(6) Uani 1 1 d . . . . .
C00B C 0.7967(3) 0.7101(2) 0.35599(12) 0.0650(7) Uani 1 1 d . . . . .
C00C C 0.7828(3) 0.5375(2) 0.38714(11) 0.0603(6) Uani 1 1 d . . . . .
C00D C 0.5218(3) 0.3244(2) 0.35691(11) 0.0629(6) Uani 1 1 d . . . . .
C00E C 0.5972(3) 0.25206(19) 0.38407(10) 0.0561(6) Uani 1 1 d . . . . .
C00F C 0.7127(3) 0.44291(19) 0.38839(10) 0.0536(5) Uani 1 1 d . . . . .
C00G C 0.7174(3) 0.6143(2) 0.35899(10) 0.0600(6) Uani 1 1 d . . . . .
C00H C 0.8788(3) 0.7374(2) 0.30819(12) 0.0708(8) Uani 1 1 d . . . . .
C00I C 0.5537(3) 0.1464(2) 0.37989(12) 0.0636(7) Uani 1 1 d . . . . .
C00K C 0.4893(4) 0.6813(2) 0.31371(12) 0.0749(8) Uani 1 1 d . . . . .
H00K H 0.5411 0.7402 0.3088 0.090 Uiso 1 1 calc R U . . .
C00L C 0.7883(4) 0.7752(3) 0.39919(14) 0.0811(8) Uani 1 1 d . . . . .
C00M C 0.7310(4) 0.1676(2) 0.49660(12) 0.0727(7) Uani 1 1 d . . . . .
H00M H 0.6410 0.1956 0.5096 0.087 Uiso 1 1 calc R U . . .
C00N C 0.8860(4) 0.6754(3) 0.26133(13) 0.0835(10) Uani 1 1 d . . . . .
H00N H 0.8381 0.6144 0.2618 0.100 Uiso 1 1 calc R U . . .
C00O C 0.6244(4) 0.0874(3) 0.34125(14) 0.0796(8) Uani 1 1 d . . . . .
H00O H 0.7056 0.1119 0.3209 0.096 Uiso 1 1 calc R U . . .
C00P C 0.4402(4) 0.1083(3) 0.41186(19) 0.0958(12) Uani 1 1 d . . . . .
H00P H 0.3942 0.1471 0.4385 0.115 Uiso 1 1 calc R U . . .
C00Q C 0.3409(5) 0.6747(3) 0.29839(16) 0.0936(12) Uani 1 1 d . . . . .
H00Q H 0.2923 0.7286 0.2828 0.112 Uiso 1 1 calc R U . . .
C00R C 0.8046(6) 0.0933(3) 0.52506(15) 0.0944(12) Uani 1 1 d . . . . .
H00R H 0.7629 0.0694 0.5574 0.113 Uiso 1 1 calc R U . . .
C00S C 0.9360(5) 0.0560(3) 0.50599(17) 0.0918(10) Uani 1 1 d . U . . .
H00S H 0.9862 0.0058 0.5244 0.110 Uiso 1 1 calc R U . . .
C00T C 0.3330(4) 0.5063(3) 0.32621(14) 0.0796(9) Uani 1 1 d . . . . .
H00T H 0.2779 0.4485 0.3309 0.096 Uiso 1 1 calc R U . . .
C00U C 0.9535(4) 0.8301(3) 0.30629(17) 0.0901(11) Uani 1 1 d . . . . .
C00V C 0.2615(4) 0.5878(3) 0.30596(17) 0.0981(13) Uani 1 1 d . . . . .
H00V H 0.1582 0.5848 0.2972 0.118 Uiso 1 1 calc R U . . .
C00W C 0.9940(4) 0.0943(3) 0.45849(18) 0.0921(10) Uani 1 1 d . U . . .
H00W H 1.0874 0.0703 0.4462 0.111 Uiso 1 1 calc R U . . .
C00X C 0.3953(5) 0.2931(3) 0.31813(18) 0.0984(13) Uani 1 1 d . . . . .
H00A H 0.2992 0.2940 0.3371 0.148 Uiso 1 1 calc R U . . .
H00B H 0.4154 0.2279 0.3051 0.148 Uiso 1 1 calc R U . . .
H00C H 0.3911 0.3377 0.2877 0.148 Uiso 1 1 calc R U . . .
C00Y C 0.9634(5) 0.7054(4) 0.21542(16) 0.1070(15) Uani 1 1 d . . . . .
H00Y H 0.9687 0.6642 0.1851 0.128 Uiso 1 1 calc R U . . .
C00Z C 0.5749(6) -0.0073(3) 0.33295(19) 0.1008(13) Uani 1 1 d . . . . .
H00Z H 0.6205 -0.0461 0.3062 0.121 Uiso 1 1 calc R U . . .
C010 C 1.0341(6) 0.7969(6) 0.2136(2) 0.128(2) Uani 1 1 d . . . . .
H010 H 1.0848 0.8165 0.1820 0.154 Uiso 1 1 calc R U . . .
C011 C 0.4596(6) -0.0437(3) 0.3637(2) 0.1123(15) Uani 1 1 d . . . . .
H011 H 0.4248 -0.1071 0.3571 0.135 Uiso 1 1 calc R U . . .
C012 C 0.8674(6) 0.8647(3) 0.3981(2) 0.1045(12) Uani 1 1 d . . . . .
H012 H 0.8648 0.9062 0.4283 0.125 Uiso 1 1 calc R U . . .
C014 C 1.0299(5) 0.8568(4) 0.2568(3) 0.123(2) Uani 1 1 d . . . . .
H014 H 1.0780 0.9176 0.2546 0.148 Uiso 1 1 calc R U . . .
C015 C 0.9474(6) 0.8909(3) 0.3530(2) 0.1087(13) Uani 1 1 d . . . . .
H015 H 0.9996 0.9503 0.3528 0.130 Uiso 1 1 calc R U . . .
C016 C 0.3927(5) 0.0106(3) 0.4046(3) 0.1213(17) Uani 1 1 d . . . . .
H016 H 0.3178 -0.0166 0.4269 0.146 Uiso 1 1 calc R U . . .
O1 O 0.7619(5) 0.8401(3) 0.51849(12) 0.1303(12) Uani 1 1 d . . . . .
C2 C 0.6530(6) 0.8209(4) 0.48146(18) 0.1150(15) Uani 1 1 d . . . . .
H2A H 0.6278 0.8811 0.4623 0.138 Uiso 1 1 calc R U . . .
H2B H 0.5618 0.7989 0.5004 0.138 Uiso 1 1 calc R U . . .
C3 C 0.7677(10) 0.7766(6) 0.5602(3) 0.168(3) Uani 1 1 d . . . . .
H3A H 0.6700 0.7741 0.5779 0.252 Uiso 1 1 calc R U . . .
H3B H 0.8440 0.7974 0.5859 0.252 Uiso 1 1 calc R U . . .
H3C H 0.7934 0.7125 0.5465 0.252 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 C008 1.244(3) . ?
N002 C008 1.373(4) . ?
N002 C00E 1.392(3) . ?
N002 C00A 1.448(3) . ?
O003 C00C 1.350(3) . ?
O003 H003 0.8200 . ?
O004 C00L 1.375(5) . ?
O004 C2 1.431(6) . ?
C005 C00F 1.410(3) . ?
C005 C00D 1.444(4) . ?
C005 C007 1.445(4) . ?
N006 C00A 1.319(4) . ?
N006 C00W 1.345(5) . ?
C007 C009 1.416(4) . ?
C007 C00T 1.426(4) . ?
C008 C00F 1.443(4) . ?
C009 C00K 1.415(4) . ?
C009 C00G 1.431(4) . ?
C00A C00M 1.363(4) . ?
C00B C00L 1.381(5) . ?
C00B C00H 1.421(4) . ?
C00B C00G 1.480(4) . ?
C00C C00G 1.375(4) . ?
C00C C00F 1.427(4) . ?
C00D C00E 1.359(4) . ?
C00D C00X 1.518(4) . ?
C00E C00I 1.492(4) . ?
C00H C00U 1.422(5) . ?
C00H C00N 1.424(5) . ?
C00I C00P 1.366(5) . ?
C00I C00O 1.386(4) . ?
C00K C00Q 1.354(5) . ?
C00K H00K 0.9300 . ?
C00L C012 1.402(5) . ?
C00M C00R 1.387(5) . ?
C00M H00M 0.9300 . ?
C00N C00Y 1.373(5) . ?
C00N H00N 0.9300 . ?
C00O C00Z 1.375(5) . ?
C00O H00O 0.9300 . ?
C00P C016 1.405(5) . ?
C00P H00P 0.9300 . ?
C00Q C00V 1.386(6) . ?
C00Q H00Q 0.9300 . ?
C00R C00S 1.340(7) . ?
C00R H00R 0.9300 . ?
C00S C00W 1.370(6) . ?
C00S H00S 0.9300 . ?
C00T C00V 1.367(5) . ?
C00T H00T 0.9300 . ?
C00U C015 1.411(7) . ?
C00U C014 1.429(6) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00A 0.9600 . ?
C00X H00B 0.9600 . ?
C00X H00C 0.9600 . ?
C00Y C010 1.392(9) . ?
C00Y H00Y 0.9300 . ?
C00Z C011 1.352(7) . ?
C00Z H00Z 0.9300 . ?
C010 C014 1.334(8) . ?
C010 H010 0.9300 . ?
C011 C016 1.374(7) . ?
C011 H011 0.9300 . ?
C012 C015 1.352(7) . ?
C012 H012 0.9300 . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
O1 C3 1.337(7) . ?
O1 C2 1.340(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 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
C008 N002 C00E 122.9(2) . . ?
C008 N002 C00A 116.82(19) . . ?
C00E N002 C00A 120.3(2) . . ?
C00C O003 H003 109.5 . . ?
C00L O004 C2 118.7(4) . . ?
C00F C005 C00D 118.0(2) . . ?
C00F C005 C007 117.4(2) . . ?
C00D C005 C007 124.6(2) . . ?
C00A N006 C00W 114.9(3) . . ?
C009 C007 C00T 117.8(3) . . ?
C009 C007 C005 119.0(2) . . ?
C00T C007 C005 123.1(3) . . ?
O001 C008 N002 118.8(2) . . ?
O001 C008 C00F 124.0(2) . . ?
N002 C008 C00F 117.2(2) . . ?
C00K C009 C007 118.7(3) . . ?
C00K C009 C00G 119.4(3) . . ?
C007 C009 C00G 121.8(2) . . ?
N006 C00A C00M 125.3(3) . . ?
N006 C00A N002 115.0(2) . . ?
C00M C00A N002 119.7(3) . . ?
C00L C00B C00H 119.1(3) . . ?
C00L C00B C00G 120.2(3) . . ?
C00H C00B C00G 120.6(3) . . ?
O003 C00C C00G 117.8(3) . . ?
O003 C00C C00F 120.9(2) . . ?
C00G C00C C00F 121.2(2) . . ?
C00E C00D C005 119.9(2) . . ?
C00E C00D C00X 117.1(3) . . ?
C005 C00D C00X 122.8(3) . . ?
C00D C00E N002 120.5(2) . . ?
C00D C00E C00I 122.8(2) . . ?
N002 C00E C00I 116.6(2) . . ?
C005 C00F C00C 121.3(2) . . ?
C005 C00F C008 120.4(2) . . ?
C00C C00F C008 118.2(2) . . ?
C00C C00G C009 118.0(3) . . ?
C00C C00G C00B 120.0(2) . . ?
C009 C00G C00B 121.8(2) . . ?
C00B C00H C00U 119.4(3) . . ?
C00B C00H C00N 121.8(3) . . ?
C00U C00H C00N 118.7(3) . . ?
C00P C00I C00O 119.6(3) . . ?
C00P C00I C00E 120.9(3) . . ?
C00O C00I C00E 119.5(3) . . ?
C00Q C00K C009 121.5(4) . . ?
C00Q C00K H00K 119.2 . . ?
C009 C00K H00K 119.2 . . ?
O004 C00L C00B 116.3(3) . . ?
O004 C00L C012 122.6(4) . . ?
C00B C00L C012 121.2(4) . . ?
C00A C00M C00R 117.1(3) . . ?
C00A C00M H00M 121.4 . . ?
C00R C00M H00M 121.4 . . ?
C00Y C00N C00H 120.1(4) . . ?
C00Y C00N H00N 119.9 . . ?
C00H C00N H00N 119.9 . . ?
C00Z C00O C00I 120.3(4) . . ?
C00Z C00O H00O 119.9 . . ?
C00I C00O H00O 119.9 . . ?
C00I C00P C016 120.2(4) . . ?
C00I C00P H00P 119.9 . . ?
C016 C00P H00P 119.9 . . ?
C00K C00Q C00V 120.1(3) . . ?
C00K C00Q H00Q 120.0 . . ?
C00V C00Q H00Q 120.0 . . ?
C00S C00R C00M 120.0(4) . . ?
C00S C00R H00R 120.0 . . ?
C00M C00R H00R 120.0 . . ?
C00R C00S C00W 117.9(3) . . ?
C00R C00S H00S 121.0 . . ?
C00W C00S H00S 121.0 . . ?
C00V C00T C007 120.7(4) . . ?
C00V C00T H00T 119.6 . . ?
C007 C00T H00T 119.6 . . ?
C015 C00U C00H 118.5(3) . . ?
C015 C00U C014 123.6(5) . . ?
C00H C00U C014 117.9(5) . . ?
C00T C00V C00Q 120.8(3) . . ?
C00T C00V H00V 119.6 . . ?
C00Q C00V H00V 119.6 . . ?
N006 C00W C00S 124.6(4) . . ?
N006 C00W H00W 117.7 . . ?
C00S C00W H00W 117.7 . . ?
C00D C00X H00A 109.5 . . ?
C00D C00X H00B 109.5 . . ?
H00A C00X H00B 109.5 . . ?
C00D C00X H00C 109.5 . . ?
H00A C00X H00C 109.5 . . ?
H00B C00X H00C 109.5 . . ?
C00N C00Y C010 120.8(5) . . ?
C00N C00Y H00Y 119.6 . . ?
C010 C00Y H00Y 119.6 . . ?
C011 C00Z C00O 119.8(4) . . ?
C011 C00Z H00Z 120.1 . . ?
C00O C00Z H00Z 120.1 . . ?
C014 C010 C00Y 120.7(4) . . ?
C014 C010 H010 119.7 . . ?
C00Y C010 H010 119.7 . . ?
C00Z C011 C016 121.6(4) . . ?
C00Z C011 H011 119.2 . . ?
C016 C011 H011 119.2 . . ?
C015 C012 C00L 120.0(4) . . ?
C015 C012 H012 120.0 . . ?
C00L C012 H012 120.0 . . ?
C010 C014 C00U 121.8(5) . . ?
C010 C014 H014 119.1 . . ?
C00U C014 H014 119.1 . . ?
C012 C015 C00U 121.6(4) . . ?
C012 C015 H015 119.2 . . ?
C00U C015 H015 119.2 . . ?
C011 C016 C00P 118.4(4) . . ?
C011 C016 H016 120.8 . . ?
C00P C016 H016 120.8 . . ?
C3 O1 C2 114.5(5) . . ?
O1 C2 O004 113.6(4) . . ?
O1 C2 H2A 108.8 . . ?
O004 C2 H2A 108.8 . . ?
O1 C2 H2B 108.8 . . ?
O004 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_refine_diff_density_max         0.323
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040

