# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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_exp_2606
_database_code_depnum_ccdc_archive 'CCDC 2236734'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Feng'
;Hunan University
China
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
'(E)-allyl (2-benzhydryl-5-chloro-1-(2-oxooxazolidin-3-yl)pent-1-en-1-yl) carbonate'
_chemical_formula_moiety         'C25 H26 Cl N O5'
_chemical_formula_sum            'C25 H26 Cl N O5'
_chemical_formula_weight         455.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H50 O5 N1 Cl1'
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'
Cl Cl 0.3639 0.7018 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.5099(2)
_cell_length_b                   18.1304(3)
_cell_length_c                   14.0225(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.611(2)
_cell_angle_gamma                90
_cell_volume                     2328.55(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5776
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      71.5530
_cell_measurement_theta_min      4.8620
_shelx_estimated_absorpt_T_max   0.541
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    1.752
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34549
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.594
_diffrn_reflns_theta_max         66.594
_diffrn_reflns_theta_min         4.082
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  32.00   1.00    1.00    --   34.48 -57.00  60.00   65
  2  ω     29.00  56.00   1.00    1.00    --   34.48 -99.00 -60.00   27
  3  ω     27.00  86.00   1.00    1.00    --   34.48-125.00-150.00   59
  4  ω     54.00 111.00   1.00    4.00    --  105.25-111.00-150.00   57
  5  ω     70.00 118.00   1.00    4.00    --  105.25 -45.00-120.00   48
  6  ω     52.00  96.00   1.00    4.00    --  105.25 -61.00-120.00   44
  7  ω     91.00 175.00   1.00    4.00    --  105.25  30.00  30.00   84
  8  ω    110.00 175.00   1.00    4.00    --  105.25 111.00  30.00   65
  9  ω    100.00 167.00   1.00    4.00    --  105.25 111.00-150.00   67
 10  ω    116.00 156.00   1.00    4.00    --  105.25 111.00-180.00   40
 11  ω     30.00 101.00   1.00    1.00    --   34.48  57.00-120.00   71
 12  ω     27.00  61.00   1.00    1.00    --   34.48  57.00-150.00   34
 13  ω     38.00 107.00   1.00    4.00    --  105.25 -94.00  30.00   69
 14  ω      5.00  61.00   1.00    1.00    --   34.48  19.00  90.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126881000
_diffrn_orient_matrix_UB_12      0.0839310000
_diffrn_orient_matrix_UB_13      -0.0134252000
_diffrn_orient_matrix_UB_21      -0.0285210000
_diffrn_orient_matrix_UB_22      -0.0108569000
_diffrn_orient_matrix_UB_23      -0.1124502000
_diffrn_orient_matrix_UB_31      -0.1652640000
_diffrn_orient_matrix_UB_32      0.0083189000
_diffrn_orient_matrix_UB_33      -0.0127349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3851
_reflns_number_total             4118
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.0283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00C(H00C)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00A,H00B), C00L(H00F,H00G), C00N(H00K,H00L), C00R(H00N,H00R), C00S(H00S,
 H00T), C00T(H00U,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00U(H00W), C00V(H00X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cl01 Cl 0.22580(5) 0.94346(2) 0.67435(3) 0.03098(12) Uani 1 1 d . . . . .
O002 O 0.28719(11) 0.67280(6) 0.51494(8) 0.0213(2) Uani 1 1 d . . . . .
O003 O 0.11517(11) 0.47096(6) 0.58736(8) 0.0222(2) Uani 1 1 d . . . . .
O004 O 0.50369(12) 0.64254(6) 0.48670(8) 0.0236(2) Uani 1 1 d . . . . .
O005 O 0.05940(12) 0.58315(6) 0.63522(8) 0.0259(2) Uani 1 1 d . . . . .
O006 O 0.33209(12) 0.71184(6) 0.38113(8) 0.0252(2) Uani 1 1 d . . . . .
N007 N 0.27730(13) 0.56074(7) 0.59822(9) 0.0186(3) Uani 1 1 d . . . . .
C008 C 0.14263(16) 0.54284(8) 0.60909(10) 0.0190(3) Uani 1 1 d . . . . .
C009 C 0.39982(16) 0.66700(8) 0.86750(11) 0.0177(3) Uani 1 1 d . . . . .
C00A C 0.60916(16) 0.60627(7) 0.81346(11) 0.0190(3) Uani 1 1 d . . . . .
C00B C 0.40180(15) 0.66745(8) 0.68800(11) 0.0176(3) Uani 1 1 d . . . . .
C00C C 0.44620(15) 0.62573(7) 0.78556(10) 0.0173(3) Uani 1 1 d . . . . .
H00C H 0.391380 0.578034 0.775002 0.021 Uiso 1 1 calc R . . . .
C00D C 0.26572(17) 0.65051(8) 0.88368(11) 0.0212(3) Uani 1 1 d . . . . .
H00D H 0.204935 0.614137 0.844268 0.025 Uiso 1 1 calc R . . . .
C00E C 0.48733(16) 0.72063(8) 0.92583(11) 0.0205(3) Uani 1 1 d . . . . .
H00E H 0.580077 0.731811 0.916096 0.025 Uiso 1 1 calc R . . . .
C00F C 0.32803(15) 0.63384(8) 0.60602(11) 0.0180(3) Uani 1 1 d . . . . .
C00G C 0.38762(16) 0.67246(8) 0.46264(11) 0.0194(3) Uani 1 1 d . . . . .
C00H C 0.30665(17) 0.74081(9) 1.01423(11) 0.0241(3) Uani 1 1 d . . . . .
H00H H 0.274627 0.765884 1.064076 0.029 Uiso 1 1 calc R . . . .
C00I C 0.44001(17) 0.75802(8) 0.99834(11) 0.0229(3) Uani 1 1 d . . . . .
H00I H 0.499404 0.795298 1.036783 0.028 Uiso 1 1 calc R . . . .
C00J C 0.69096(17) 0.61037(8) 0.74533(12) 0.0234(3) Uani 1 1 d . . . . .
H00J H 0.646680 0.627744 0.680250 0.028 Uiso 1 1 calc R . . . .
C00K C 0.32068(17) 0.80060(8) 0.68428(12) 0.0226(3) Uani 1 1 d . . . . .
H00A H 0.245983 0.796019 0.619963 0.027 Uiso 1 1 calc R . . . .
H00B H 0.274527 0.787551 0.737428 0.027 Uiso 1 1 calc R . . . .
C00L C 0.44713(16) 0.74742(8) 0.68693(11) 0.0196(3) Uani 1 1 d . . . . .
H00F H 0.483879 0.756244 0.628231 0.023 Uiso 1 1 calc R . . . .
H00G H 0.527905 0.757587 0.746713 0.023 Uiso 1 1 calc R . . . .
C00M C 0.67594(18) 0.57963(9) 0.90782(12) 0.0262(3) Uani 1 1 d . . . . .
H00M H 0.621346 0.575875 0.955261 0.031 Uiso 1 1 calc R . . . .
C00N C 0.23884(17) 0.43730(8) 0.56198(12) 0.0233(3) Uani 1 1 d . . . . .
H00K H 0.206493 0.410408 0.498379 0.028 Uiso 1 1 calc R . . . .
H00L H 0.289308 0.402273 0.614172 0.028 Uiso 1 1 calc R . . . .
C00O C 0.90236(17) 0.56360(9) 0.86529(14) 0.0290(4) Uani 1 1 d . . . . .
H00O H 1.002239 0.549467 0.883160 0.035 Uiso 1 1 calc R . . . .
C00P C 0.21960(17) 0.68691(9) 0.95734(12) 0.0249(3) Uani 1 1 d . . . . .
H00P H 0.128232 0.674782 0.968631 0.030 Uiso 1 1 calc R . . . .
C00Q C 0.83729(18) 0.58934(9) 0.77113(14) 0.0293(4) Uani 1 1 d . . . . .
H00Q H 0.892267 0.592715 0.723882 0.035 Uiso 1 1 calc R . . . .
C00R C 0.33930(18) 0.50060(8) 0.55361(14) 0.0286(4) Uani 1 1 d . . . . .
H00N H 0.441558 0.490361 0.590932 0.034 Uiso 1 1 calc R . . . .
H00R H 0.335248 0.511250 0.483682 0.034 Uiso 1 1 calc R . . . .
C00S C 0.41892(19) 0.71301(9) 0.31062(12) 0.0269(3) Uani 1 1 d . . . . .
H00S H 0.523617 0.715320 0.347028 0.032 Uiso 1 1 calc R . . . .
H00T H 0.395113 0.758010 0.269419 0.032 Uiso 1 1 calc R . . . .
C00T C 0.37559(18) 0.87925(8) 0.69826(12) 0.0260(3) Uani 1 1 d . . . . .
H00U H 0.436762 0.889353 0.652706 0.031 Uiso 1 1 calc R . . . .
H00V H 0.437020 0.885866 0.766931 0.031 Uiso 1 1 calc R . . . .
C00U C 0.3934(2) 0.64727(9) 0.24518(12) 0.0309(4) Uani 1 1 d . . . . .
H00W H 0.446605 0.644388 0.196870 0.037 Uiso 1 1 calc R . . . .
C00V C 0.82165(19) 0.55849(9) 0.93333(13) 0.0307(4) Uani 1 1 d . . . . .
H00X H 0.865996 0.540393 0.998022 0.037 Uiso 1 1 calc R . . . .
C00W C 0.3039(3) 0.59277(11) 0.24807(16) 0.0435(5) Uani 1 1 d . . . . .
H00Y H 0.243(2) 0.5929(12) 0.2944(16) 0.035(5) Uiso 1 1 d . . . . .
H H 0.289(3) 0.5515(17) 0.202(2) 0.076(9) Uiso 1 1 d . . . . .


_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
Cl01 C00T 1.8000(16) . ?
O002 C00F 1.4192(17) . ?
O002 C00G 1.3517(19) . ?
O003 C008 1.3478(18) . ?
O003 C00N 1.4517(19) . ?
O004 C00G 1.1941(19) . ?
O005 C008 1.2046(19) . ?
O006 C00G 1.3305(18) . ?
O006 C00S 1.4490(19) . ?
N007 C008 1.369(2) . ?
N007 C00F 1.4044(19) . ?
N007 C00R 1.4582(19) . ?
C009 C00C 1.5320(19) . ?
C009 C00D 1.387(2) . ?
C009 C00E 1.393(2) . ?
C00A C00C 1.534(2) . ?
C00A C00J 1.387(2) . ?
C00A C00M 1.391(2) . ?
C00B C00C 1.520(2) . ?
C00B C00F 1.323(2) . ?
C00B C00L 1.5138(19) . ?
C00C H00C 1.0000 . ?
C00D H00D 0.9500 . ?
C00D C00P 1.392(2) . ?
C00E H00E 0.9500 . ?
C00E C00I 1.394(2) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.381(2) . ?
C00H C00P 1.386(2) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.393(2) . ?
C00K H00A 0.9900 . ?
C00K H00B 0.9900 . ?
C00K C00L 1.534(2) . ?
C00K C00T 1.513(2) . ?
C00L H00F 0.9900 . ?
C00L H00G 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C00V 1.389(2) . ?
C00N H00K 0.9900 . ?
C00N H00L 0.9900 . ?
C00N C00R 1.518(2) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.380(3) . ?
C00O C00V 1.379(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00N 0.9900 . ?
C00R H00R 0.9900 . ?
C00S H00S 0.9900 . ?
C00S H00T 0.9900 . ?
C00S C00U 1.484(2) . ?
C00T H00U 0.9900 . ?
C00T H00V 0.9900 . ?
C00U H00W 0.9500 . ?
C00U C00W 1.312(3) . ?
C00V H00X 0.9500 . ?
C00W H00Y 0.98(2) . ?
C00W H 0.97(3) . ?

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
C00G O002 C00F 115.08(11) . . ?
C008 O003 C00N 109.97(11) . . ?
C00G O006 C00S 115.26(12) . . ?
C008 N007 C00F 121.82(12) . . ?
C008 N007 C00R 111.64(12) . . ?
C00F N007 C00R 124.68(12) . . ?
O003 C008 N007 109.53(12) . . ?
O005 C008 O003 123.52(14) . . ?
O005 C008 N007 126.94(14) . . ?
C00D C009 C00C 118.72(13) . . ?
C00D C009 C00E 118.99(14) . . ?
C00E C009 C00C 122.29(13) . . ?
C00J C00A C00C 121.83(13) . . ?
C00J C00A C00M 118.47(14) . . ?
C00M C00A C00C 119.58(13) . . ?
C00F C00B C00C 120.43(13) . . ?
C00F C00B C00L 121.23(13) . . ?
C00L C00B C00C 118.33(12) . . ?
C009 C00C C00A 113.33(12) . . ?
C009 C00C H00C 106.8 . . ?
C00A C00C H00C 106.8 . . ?
C00B C00C C009 111.45(11) . . ?
C00B C00C C00A 111.15(12) . . ?
C00B C00C H00C 106.8 . . ?
C009 C00D H00D 119.8 . . ?
C009 C00D C00P 120.42(14) . . ?
C00P C00D H00D 119.8 . . ?
C009 C00E H00E 119.7 . . ?
C009 C00E C00I 120.58(14) . . ?
C00I C00E H00E 119.7 . . ?
N007 C00F O002 113.24(12) . . ?
C00B C00F O002 120.35(13) . . ?
C00B C00F N007 126.37(14) . . ?
O004 C00G O002 125.67(14) . . ?
O004 C00G O006 127.56(14) . . ?
O006 C00G O002 106.77(12) . . ?
C00I C00H H00H 120.0 . . ?
C00I C00H C00P 119.90(14) . . ?
C00P C00H H00H 120.0 . . ?
C00E C00I H00I 120.0 . . ?
C00H C00I C00E 119.91(14) . . ?
C00H C00I H00I 120.0 . . ?
C00A C00J H00J 119.6 . . ?
C00A C00J C00Q 120.83(15) . . ?
C00Q C00J H00J 119.6 . . ?
H00A C00K H00B 108.1 . . ?
C00L C00K H00A 109.6 . . ?
C00L C00K H00B 109.6 . . ?
C00T C00K H00A 109.6 . . ?
C00T C00K H00B 109.6 . . ?
C00T C00K C00L 110.38(12) . . ?
C00B C00L C00K 112.25(12) . . ?
C00B C00L H00F 109.2 . . ?
C00B C00L H00G 109.2 . . ?
C00K C00L H00F 109.2 . . ?
C00K C00L H00G 109.2 . . ?
H00F C00L H00G 107.9 . . ?
C00A C00M H00M 119.7 . . ?
C00V C00M C00A 120.62(16) . . ?
C00V C00M H00M 119.7 . . ?
O003 C00N H00K 110.6 . . ?
O003 C00N H00L 110.6 . . ?
O003 C00N C00R 105.63(12) . . ?
H00K C00N H00L 108.7 . . ?
C00R C00N H00K 110.6 . . ?
C00R C00N H00L 110.6 . . ?
C00Q C00O H00O 120.2 . . ?
C00V C00O H00O 120.2 . . ?
C00V C00O C00Q 119.66(15) . . ?
C00D C00P H00P 119.9 . . ?
C00H C00P C00D 120.17(15) . . ?
C00H C00P H00P 119.9 . . ?
C00J C00Q H00Q 120.0 . . ?
C00O C00Q C00J 120.02(16) . . ?
C00O C00Q H00Q 120.0 . . ?
N007 C00R C00N 101.34(12) . . ?
N007 C00R H00N 111.5 . . ?
N007 C00R H00R 111.5 . . ?
C00N C00R H00N 111.5 . . ?
C00N C00R H00R 111.5 . . ?
H00N C00R H00R 109.3 . . ?
O006 C00S H00S 109.1 . . ?
O006 C00S H00T 109.1 . . ?
O006 C00S C00U 112.44(14) . . ?
H00S C00S H00T 107.8 . . ?
C00U C00S H00S 109.1 . . ?
C00U C00S H00T 109.1 . . ?
Cl01 C00T H00U 109.5 . . ?
Cl01 C00T H00V 109.5 . . ?
C00K C00T Cl01 110.93(11) . . ?
C00K C00T H00U 109.5 . . ?
C00K C00T H00V 109.5 . . ?
H00U C00T H00V 108.0 . . ?
C00S C00U H00W 117.1 . . ?
C00W C00U C00S 125.84(18) . . ?
C00W C00U H00W 117.1 . . ?
C00M C00V H00X 119.8 . . ?
C00O C00V C00M 120.39(16) . . ?
C00O C00V H00X 119.8 . . ?
C00U C00W H00Y 121.4(13) . . ?
C00U C00W H 122.8(17) . . ?
H00Y C00W H 116(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.026
_oxdiff_exptl_absorpt_empirical_full_min 0.441
####################################################################### 
# 
# 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_p2
_database_code_depnum_ccdc_archive 'CCDC 2236736'
loop_
_audit_author_name
_audit_author_address
'Jian-Jun Feng'
;Hunan University
China
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'(Z)-1-(2-oxooxazolidin-3-yl)-2,3,3-triphenylprop-1-en-1-yl 4-fluorobenzoate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 F N O4'
_chemical_formula_weight         493.51

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.7830(18)
_cell_length_b                   10.941(2)
_cell_length_c                   22.744(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2434.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(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    1.347
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.981
_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      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65059
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.2130
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         34.960
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10667
_reflns_number_gt                8426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_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-2018/3 (Sheldrick, 2018)'
_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)+(0.1113P)²+0.1431P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2696 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10667
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0714
_refine_ls_wR_factor_ref         0.1980
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
O3 O 0.26504(14) 0.67752(13) 0.18878(7) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.14489(19) 0.53900(15) 0.25009(8) 0.0202(3) Uani 1 1 d . . . . .
C7 C 0.00707(18) 0.43576(16) 0.14597(8) 0.0170(3) Uani 1 1 d . . . . .
H7 H 0.018463 0.395837 0.185214 0.020 Uiso 1 1 calc R U . . .
C1 C -0.14137(18) 0.48107(16) 0.14345(8) 0.0171(3) Uani 1 1 d . . . . .
C14 C 0.11125(18) 0.53965(16) 0.14378(8) 0.0175(3) Uani 1 1 d . . . . .
C6 C -0.1770(2) 0.60257(17) 0.15392(9) 0.0192(3) Uani 1 1 d . . . . .
H6 H -0.107164 0.661462 0.160281 0.023 Uiso 1 1 calc R U . . .
O2 O 0.1781(2) 0.42040(16) 0.32810(8) 0.0298(4) Uani 1 1 d . . . . .
C21 C 0.16703(19) 0.58339(16) 0.19302(9) 0.0178(3) Uani 1 1 d . . . . .
C15 C 0.15624(19) 0.59220(17) 0.08625(9) 0.0196(3) Uani 1 1 d . . . . .
O4 O 0.10546(18) 0.81812(15) 0.21381(9) 0.0284(3) Uani 1 1 d . . . . .
F1 F 0.61015(19) 1.14052(15) 0.13310(10) 0.0448(5) Uani 1 1 d . . . . .
C25 C 0.2188(2) 0.79421(17) 0.19545(9) 0.0198(3) Uani 1 1 d . . . . .
C27 C 0.4125(2) 0.86239(18) 0.13118(11) 0.0250(4) Uani 1 1 d . . . . .
H27 H 0.408487 0.786799 0.110700 0.030 Uiso 1 1 calc R U . . .
C2 C -0.2474(2) 0.39589(18) 0.13557(10) 0.0220(3) Uani 1 1 d . . . . .
H2 H -0.225533 0.312548 0.128553 0.026 Uiso 1 1 calc R U . . .
C8 C 0.04210(19) 0.33837(16) 0.10007(9) 0.0181(3) Uani 1 1 d . . . . .
C26 C 0.3229(2) 0.88500(17) 0.17780(9) 0.0198(3) Uani 1 1 d . . . . .
C5 C -0.3145(2) 0.63908(18) 0.15519(10) 0.0226(3) Uani 1 1 d . . . . .
H5 H -0.336949 0.722544 0.161437 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1406(2) 0.25010(18) 0.11421(10) 0.0227(3) Uani 1 1 d . . . . .
H9 H 0.182407 0.251142 0.151914 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5130(2) 1.0571(2) 0.14743(13) 0.0292(4) Uani 1 1 d . . . . .
C4 C -0.4180(2) 0.5533(2) 0.14733(10) 0.0241(4) Uani 1 1 d . . . . .
H4 H -0.511156 0.577758 0.148405 0.029 Uiso 1 1 calc R U . . .
C23 C 0.0868(3) 0.5156(2) 0.34767(10) 0.0277(4) Uani 1 1 d . . . . .
H23A H 0.127011 0.560477 0.381289 0.033 Uiso 1 1 calc R U . . .
H23B H -0.001865 0.480504 0.360089 0.033 Uiso 1 1 calc R U . . .
C10 C 0.1780(3) 0.1607(2) 0.07350(11) 0.0283(4) Uani 1 1 d . . . . .
H10 H 0.244901 0.101364 0.083539 0.034 Uiso 1 1 calc R U . . .
C28 C 0.5073(3) 0.9505(2) 0.11484(13) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.566426 0.937966 0.082264 0.036 Uiso 1 1 calc R U . . .
C3 C -0.3840(2) 0.4317(2) 0.13790(11) 0.0254(4) Uani 1 1 d . . . . .
H3 H -0.454191 0.372627 0.133010 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2094(2) 0.43552(19) 0.27058(10) 0.0245(4) Uani 1 1 d . . . . .
C13 C -0.0160(2) 0.3370(2) 0.04422(10) 0.0247(4) Uani 1 1 d . . . . .
H13 H -0.081022 0.397628 0.033637 0.030 Uiso 1 1 calc R U . . .
C31 C 0.3282(3) 0.99542(18) 0.20806(10) 0.0256(4) Uani 1 1 d . . . . .
H31 H 0.265065 1.010942 0.238899 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2614(2) 0.5344(2) 0.05508(10) 0.0250(4) Uani 1 1 d . . . . .
H20 H 0.299026 0.460067 0.069427 0.030 Uiso 1 1 calc R U . . .
O1 O 0.2816(2) 0.36621(19) 0.24344(9) 0.0390(5) Uani 1 1 d . . . . .
C16 C 0.1014(2) 0.7008(2) 0.06401(11) 0.0282(4) Uani 1 1 d . . . . .
H16 H 0.029983 0.741147 0.084605 0.034 Uiso 1 1 calc R U . . .
C11 C 0.1171(3) 0.1586(2) 0.01811(11) 0.0307(5) Uani 1 1 d . . . . .
H11 H 0.141230 0.097124 -0.009517 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4250(3) 1.0830(2) 0.19356(12) 0.0305(5) Uani 1 1 d . . . . .
H30 H 0.430825 1.157998 0.214486 0.037 Uiso 1 1 calc R U . . .
C12 C 0.0210(3) 0.2470(3) 0.00359(11) 0.0311(5) Uani 1 1 d . . . . .
H12 H -0.020009 0.246241 -0.034268 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3110(3) 0.5850(3) 0.00334(11) 0.0320(5) Uani 1 1 d . . . . .
H19 H 0.382971 0.545535 -0.017276 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0672(3) 0.6009(2) 0.29531(11) 0.0342(5) Uani 1 1 d . . . . .
H22A H -0.030486 0.608038 0.284398 0.041 Uiso 1 1 calc R U . . .
H22B H 0.104394 0.683359 0.303427 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2561(3) 0.6930(3) -0.01857(11) 0.0366(6) Uani 1 1 d . . . . .
H18 H 0.290282 0.727343 -0.053994 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1514(3) 0.7500(3) 0.01158(13) 0.0372(6) Uani 1 1 d . . . . .
H17 H 0.112988 0.823358 -0.003485 0.045 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
O3 C25 1.363(2) . ?
O3 C21 1.410(2) . ?
N1 C24 1.377(3) . ?
N1 C21 1.403(3) . ?
N1 C22 1.448(3) . ?
C7 C14 1.527(2) . ?
C7 C8 1.530(3) . ?
C7 C1 1.536(3) . ?
C7 H7 1.0000 . ?
C1 C6 1.395(3) . ?
C1 C2 1.406(3) . ?
C14 C21 1.335(3) . ?
C14 C15 1.495(3) . ?
C6 C5 1.403(3) . ?
C6 H6 0.9500 . ?
O2 C24 1.353(3) . ?
O2 C23 1.443(3) . ?
C15 C16 1.398(3) . ?
C15 C20 1.401(3) . ?
O4 C25 1.213(3) . ?
F1 C29 1.357(3) . ?
C25 C26 1.478(3) . ?
C27 C28 1.389(3) . ?
C27 C26 1.398(3) . ?
C27 H27 0.9500 . ?
C2 C3 1.394(3) . ?
C2 H2 0.9500 . ?
C8 C13 1.392(3) . ?
C8 C9 1.402(3) . ?
C26 C31 1.391(3) . ?
C5 C4 1.393(3) . ?
C5 H5 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C29 C28 1.383(4) . ?
C29 C30 1.386(4) . ?
C4 C3 1.387(3) . ?
C4 H4 0.9500 . ?
C23 C22 1.525(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C10 C11 1.394(4) . ?
C10 H10 0.9500 . ?
C28 H28 0.9500 . ?
C3 H3 0.9500 . ?
C24 O1 1.206(3) . ?
C13 C12 1.398(3) . ?
C13 H13 0.9500 . ?
C31 C30 1.387(3) . ?
C31 H31 0.9500 . ?
C20 C19 1.388(3) . ?
C20 H20 0.9500 . ?
C16 C17 1.397(3) . ?
C16 H16 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C30 H30 0.9500 . ?
C12 H12 0.9500 . ?
C19 C18 1.390(4) . ?
C19 H19 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9500 . ?
C17 H17 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
C25 O3 C21 116.78(15) . . ?
C24 N1 C21 121.81(17) . . ?
C24 N1 C22 112.64(18) . . ?
C21 N1 C22 125.21(17) . . ?
C14 C7 C8 110.27(15) . . ?
C14 C7 C1 112.93(14) . . ?
C8 C7 C1 114.28(15) . . ?
C14 C7 H7 106.2 . . ?
C8 C7 H7 106.2 . . ?
C1 C7 H7 106.2 . . ?
C6 C1 C2 118.00(17) . . ?
C6 C1 C7 122.51(16) . . ?
C2 C1 C7 119.23(16) . . ?
C21 C14 C15 118.42(16) . . ?
C21 C14 C7 120.82(17) . . ?
C15 C14 C7 120.73(16) . . ?
C1 C6 C5 120.94(17) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C24 O2 C23 110.46(17) . . ?
C14 C21 N1 126.10(17) . . ?
C14 C21 O3 118.85(17) . . ?
N1 C21 O3 114.90(16) . . ?
C16 C15 C20 118.9(2) . . ?
C16 C15 C14 122.02(19) . . ?
C20 C15 C14 119.03(18) . . ?
O4 C25 O3 122.94(18) . . ?
O4 C25 C26 125.32(17) . . ?
O3 C25 C26 111.74(17) . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C3 C2 C1 121.05(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C13 C8 C9 118.87(18) . . ?
C13 C8 C7 122.58(17) . . ?
C9 C8 C7 118.50(18) . . ?
C31 C26 C27 120.35(19) . . ?
C31 C26 C25 118.37(19) . . ?
C27 C26 C25 121.27(17) . . ?
C4 C5 C6 120.18(18) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C10 C9 C8 120.7(2) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
F1 C29 C28 117.8(2) . . ?
F1 C29 C30 118.6(2) . . ?
C28 C29 C30 123.6(2) . . ?
C3 C4 C5 119.42(19) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
O2 C23 C22 106.21(18) . . ?
O2 C23 H23A 110.5 . . ?
C22 C23 H23A 110.5 . . ?
O2 C23 H23B 110.5 . . ?
C22 C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C29 C28 C27 118.0(2) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C4 C3 C2 120.38(18) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
O1 C24 O2 123.4(2) . . ?
O1 C24 N1 127.7(2) . . ?
O2 C24 N1 108.91(19) . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C30 C31 C26 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C29 C30 C31 117.5(2) . . ?
C29 C30 H30 121.2 . . ?
C31 C30 H30 121.2 . . ?
C11 C12 C13 120.6(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N1 C22 C23 101.66(18) . . ?
N1 C22 H22A 111.4 . . ?
C23 C22 H22A 111.4 . . ?
N1 C22 H22B 111.4 . . ?
C23 C22 H22B 111.4 . . ?
H22A C22 H22B 109.3 . . ?
C17 C18 C19 119.5(2) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C7 C1 C6 -16.0(3) . . . . ?
C8 C7 C1 C6 -143.13(18) . . . . ?
C14 C7 C1 C2 169.87(17) . . . . ?
C8 C7 C1 C2 42.8(2) . . . . ?
C8 C7 C14 C21 -133.34(18) . . . . ?
C1 C7 C14 C21 97.5(2) . . . . ?
C8 C7 C14 C15 44.8(2) . . . . ?
C1 C7 C14 C15 -84.4(2) . . . . ?
C2 C1 C6 C5 -1.4(3) . . . . ?
C7 C1 C6 C5 -175.62(18) . . . . ?
C15 C14 C21 N1 -174.89(18) . . . . ?
C7 C14 C21 N1 3.3(3) . . . . ?
C15 C14 C21 O3 0.4(3) . . . . ?
C7 C14 C21 O3 178.60(15) . . . . ?
C24 N1 C21 C14 78.7(3) . . . . ?
C22 N1 C21 C14 -108.5(3) . . . . ?
C24 N1 C21 O3 -96.7(2) . . . . ?
C22 N1 C21 O3 76.0(3) . . . . ?
C25 O3 C21 C14 95.6(2) . . . . ?
C25 O3 C21 N1 -88.6(2) . . . . ?
C21 C14 C15 C16 -82.6(3) . . . . ?
C7 C14 C15 C16 99.2(2) . . . . ?
C21 C14 C15 C20 94.1(2) . . . . ?
C7 C14 C15 C20 -84.1(2) . . . . ?
C21 O3 C25 O4 12.2(3) . . . . ?
C21 O3 C25 C26 -167.87(17) . . . . ?
C6 C1 C2 C3 0.3(3) . . . . ?
C7 C1 C2 C3 174.6(2) . . . . ?
C14 C7 C8 C13 -94.6(2) . . . . ?
C1 C7 C8 C13 33.8(3) . . . . ?
C14 C7 C8 C9 82.8(2) . . . . ?
C1 C7 C8 C9 -148.77(17) . . . . ?
C28 C27 C26 C31 -0.1(3) . . . . ?
C28 C27 C26 C25 178.6(2) . . . . ?
O4 C25 C26 C31 33.6(3) . . . . ?
O3 C25 C26 C31 -146.28(19) . . . . ?
O4 C25 C26 C27 -145.1(2) . . . . ?
O3 C25 C26 C27 35.0(3) . . . . ?
C1 C6 C5 C4 1.5(3) . . . . ?
C13 C8 C9 C10 -1.3(3) . . . . ?
C7 C8 C9 C10 -178.82(19) . . . . ?
C6 C5 C4 C3 -0.4(3) . . . . ?
C24 O2 C23 C22 -2.8(3) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
F1 C29 C28 C27 176.9(2) . . . . ?
C30 C29 C28 C27 -3.2(4) . . . . ?
C26 C27 C28 C29 2.5(4) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C1 C2 C3 C4 0.9(3) . . . . ?
C23 O2 C24 O1 -178.3(2) . . . . ?
C23 O2 C24 N1 1.1(3) . . . . ?
C21 N1 C24 O1 -5.8(4) . . . . ?
C22 N1 C24 O1 -179.4(3) . . . . ?
C21 N1 C24 O2 174.83(19) . . . . ?
C22 N1 C24 O2 1.2(3) . . . . ?
C9 C8 C13 C12 1.7(3) . . . . ?
C7 C8 C13 C12 179.1(2) . . . . ?
C27 C26 C31 C30 -1.9(3) . . . . ?
C25 C26 C31 C30 179.3(2) . . . . ?
C16 C15 C20 C19 0.7(3) . . . . ?
C14 C15 C20 C19 -176.1(2) . . . . ?
C20 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C17 176.7(2) . . . . ?
C9 C10 C11 C12 1.0(4) . . . . ?
F1 C29 C30 C31 -178.8(2) . . . . ?
C28 C29 C30 C31 1.2(4) . . . . ?
C26 C31 C30 C29 1.4(4) . . . . ?
C10 C11 C12 C13 -0.6(4) . . . . ?
C8 C13 C12 C11 -0.8(4) . . . . ?
C15 C20 C19 C18 -0.7(4) . . . . ?
C24 N1 C22 C23 -2.8(3) . . . . ?
C21 N1 C22 C23 -176.1(2) . . . . ?
O2 C23 C22 N1 3.3(3) . . . . ?
C20 C19 C18 C17 0.0(4) . . . . ?
C19 C18 C17 C16 0.6(5) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.075

