# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_mgo-enant
_database_code_depnum_ccdc_archive 'CCDC 2110499'
loop_
_audit_author_name
_audit_author_address
'Ignacio Perez Ortega'
;Universidad de valladolid
Spain
;
_audit_update_record             
;
2021-09-17 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_audit_creation_date             2021-09-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
(4R,5S)-4-(4-chlorophenyl)-7,9-diphenyl-1-oxa-7,8-diazaspiro[4.4]non-8-ene-2,6-dione
_chemical_formula_moiety         'C24 H17 Cl N2 O3'
_chemical_formula_sum            'C24 H17 Cl N2 O3'
_chemical_formula_weight         416.84
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
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                   10.0795(6)
_cell_length_b                   13.8030(9)
_cell_length_c                   14.5673(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2026.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2535
_cell_measurement_temperature    298
_cell_measurement_theta_max      74.0810
_cell_measurement_theta_min      4.3860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
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    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 5 0.3520
5 -1 -6 0.6294
2 9 1 0.4580
-2 -9 -1 0.4580
6 0 4 0.4950
-6 1 -4 0.3610
-2 -1 9 0.4536

_exptl_crystal_size_max          1.401
_exptl_crystal_size_mid          1.214
_exptl_crystal_size_min          0.9
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6218
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.827
_diffrn_reflns_theta_min         4.413
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -128.00 -38.00   1.00    1.00    --  -40.81 178.00-150.00   90
  2  ω     16.00  97.00   1.00    1.00    --   40.81  37.00 -60.00   81
  3  ω    124.00 178.00   1.00    1.43    --  110.01  30.00-150.00   54
  4  ω     43.00  83.00   1.00    1.43    --  110.01 -30.00 -60.00   40
  5  ω    112.00 138.00   1.00    1.43    --  110.01 -30.00 -60.00   26
  6  ω     38.00  91.00   1.00    1.43    --  110.01-125.00-120.00   53
  7  ω     34.00 140.00   1.00    1.43    --  110.01 -77.00-120.00  106
  8  ω     38.00  90.00   1.00    1.43    --  110.01 -94.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.976
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                3473
_reflns_number_total             3944
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 
;
 Flack x determined using 1201 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1357P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.1984
_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:
 C00D(H00D)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L),
 C00M(H00M), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.8479(2) -0.99645(13) -0.07112(18) 0.1107(8) Uani 1 1 d . . . . .
O002 O -0.3814(3) -0.6681(2) -0.3927(2) 0.0555(8) Uani 1 1 d . . . . .
O003 O -0.6623(4) -0.6489(3) -0.3509(2) 0.0654(9) Uani 1 1 d . . . . .
N004 N -0.5703(3) -0.6266(2) -0.2061(2) 0.0461(7) Uani 1 1 d . . . . .
N005 N -0.4458(3) -0.6408(3) -0.1651(2) 0.0479(8) Uani 1 1 d . . . . .
O006 O -0.3802(6) -0.7020(4) -0.5419(3) 0.0920(15) Uani 1 1 d . . . . .
C007 C -0.2303(4) -0.7031(3) -0.2008(3) 0.0486(9) Uani 1 1 d . . . . .
C008 C -0.6670(4) -0.5740(3) -0.1552(3) 0.0495(9) Uani 1 1 d . . . . .
C009 C -0.4107(5) -0.7264(4) -0.4662(3) 0.0613(11) Uani 1 1 d . . . . .
C00A C -0.5742(4) -0.6571(3) -0.2952(3) 0.0464(8) Uani 1 1 d . . . . .
C00B C -0.5535(4) -0.8676(3) -0.2691(3) 0.0444(8) Uani 1 1 d . . . . .
C00C C -0.4402(4) -0.7065(3) -0.3109(3) 0.0438(8) Uani 1 1 d . . . . .
C00D C -0.4554(4) -0.8169(3) -0.3306(3) 0.0455(8) Uani 1 1 d . . . . .
H00D H -0.3686 -0.8473 -0.3213 0.055 Uiso 1 1 calc R U . . .
C00E C -0.3682(4) -0.6818(3) -0.2241(3) 0.0437(8) Uani 1 1 d . . . . .
C00F C -0.1347(5) -0.7172(4) -0.2682(4) 0.0639(12) Uani 1 1 d . . . . .
H00F H -0.1588 -0.7159 -0.3299 0.077 Uiso 1 1 calc R U . . .
C00G C -0.7706(5) -0.5277(4) -0.2002(4) 0.0648(12) Uani 1 1 d . . . . .
H00G H -0.7786 -0.5308 -0.2638 0.078 Uiso 1 1 calc R U . . .
C00H C -0.4824(6) -0.8143(4) -0.4336(3) 0.0602(11) Uani 1 1 d . . . . .
H00A H -0.4487 -0.8721 -0.4633 0.072 Uiso 1 1 calc R U . . .
H00B H -0.5768 -0.8090 -0.4457 0.072 Uiso 1 1 calc R U . . .
C00I C -0.1907(5) -0.7066(5) -0.1088(4) 0.0673(13) Uani 1 1 d . . . . .
H00I H -0.2528 -0.6975 -0.0623 0.081 Uiso 1 1 calc R U . . .
C00J C -0.0598(6) -0.7234(5) -0.0871(4) 0.0748(15) Uani 1 1 d . . . . .
H00J H -0.0345 -0.7259 -0.0258 0.090 Uiso 1 1 calc R U . . .
C00K C -0.5174(5) -0.8893(3) -0.1795(3) 0.0587(11) Uani 1 1 d . . . . .
H00K H -0.4317 -0.8758 -0.1598 0.070 Uiso 1 1 calc R U . . .
C00L C 0.0336(5) -0.7364(4) -0.1539(5) 0.0720(15) Uani 1 1 d . . . . .
H00L H 0.1218 -0.7475 -0.1382 0.086 Uiso 1 1 calc R U . . .
C00M C -0.6547(6) -0.5680(4) -0.0624(4) 0.0693(13) Uani 1 1 d . . . . .
H00M H -0.5845 -0.5986 -0.0328 0.083 Uiso 1 1 calc R U . . .
C00N C -0.7328(6) -0.9500(4) -0.1481(4) 0.0655(13) Uani 1 1 d . . . . .
C00O C -0.0041(5) -0.7331(5) -0.2441(5) 0.0776(16) Uani 1 1 d . . . . .
H00O H 0.0592 -0.7416 -0.2898 0.093 Uiso 1 1 calc R U . . .
C00P C -0.6074(6) -0.9309(4) -0.1189(4) 0.0690(13) Uani 1 1 d . . . . .
H00P H -0.5821 -0.9454 -0.0591 0.083 Uiso 1 1 calc R U . . .
C00Q C -0.6794(4) -0.8930(4) -0.2983(4) 0.0627(12) Uani 1 1 d . . . . .
H00Q H -0.7043 -0.8824 -0.3590 0.075 Uiso 1 1 calc R U . . .
C00R C -0.8623(5) -0.4764(5) -0.1476(6) 0.085(2) Uani 1 1 d . . . . .
H00R H -0.9333 -0.4463 -0.1766 0.102 Uiso 1 1 calc R U . . .
C00S C -0.7683(5) -0.9344(5) -0.2372(6) 0.0813(17) Uani 1 1 d . . . . .
H00S H -0.8527 -0.9518 -0.2571 0.098 Uiso 1 1 calc R U . . .
C00T C -0.7476(7) -0.5159(7) -0.0118(5) 0.098(2) Uani 1 1 d . . . . .
H00T H -0.7399 -0.5126 0.0517 0.118 Uiso 1 1 calc R U . . .
C00U C -0.8504(7) -0.4694(6) -0.0548(6) 0.095(2) Uani 1 1 d . . . . .
H00U H -0.9113 -0.4335 -0.0210 0.114 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
Cl01 C00N 1.737(5) . ?
O002 C009 1.372(6) . ?
O002 C00C 1.432(5) . ?
O003 C00A 1.209(5) . ?
N004 N005 1.403(5) . ?
N004 C008 1.423(5) . ?
N004 C00A 1.364(5) . ?
N005 C00E 1.292(5) . ?
O006 C009 1.193(6) . ?
C007 C00E 1.461(6) . ?
C007 C00F 1.390(7) . ?
C007 C00I 1.400(7) . ?
C008 C00G 1.389(7) . ?
C008 C00M 1.361(7) . ?
C009 C00H 1.490(8) . ?
C00A C00C 1.530(6) . ?
C00B C00D 1.507(6) . ?
C00B C00K 1.387(6) . ?
C00B C00Q 1.383(6) . ?
C00C C00D 1.559(5) . ?
C00C C00E 1.498(5) . ?
C00D H00D 0.9800 . ?
C00D C00H 1.525(6) . ?
C00F H00F 0.9300 . ?
C00F C00O 1.380(8) . ?
C00G H00G 0.9300 . ?
C00G C00R 1.394(8) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00I H00I 0.9300 . ?
C00I C00J 1.377(8) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.366(9) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.389(7) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.369(10) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.391(8) . ?
C00N C00P 1.360(9) . ?
C00N C00S 1.363(10) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.387(8) . ?
C00R H00R 0.9300 . ?
C00R C00U 1.360(12) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.370(12) . ?
C00U H00U 0.9300 . ?

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
C009 O002 C00C 110.0(3) . . ?
N005 N004 C008 117.5(3) . . ?
C00A N004 N005 112.8(3) . . ?
C00A N004 C008 129.3(4) . . ?
C00E N005 N004 108.7(3) . . ?
C00F C007 C00E 121.6(4) . . ?
C00F C007 C00I 118.4(4) . . ?
C00I C007 C00E 120.0(4) . . ?
C00G C008 N004 120.2(4) . . ?
C00M C008 N004 119.1(4) . . ?
C00M C008 C00G 120.6(5) . . ?
O002 C009 C00H 109.5(4) . . ?
O006 C009 O002 119.9(6) . . ?
O006 C009 C00H 130.6(5) . . ?
O003 C00A N004 129.1(4) . . ?
O003 C00A C00C 126.1(4) . . ?
N004 C00A C00C 104.8(3) . . ?
C00K C00B C00D 119.2(4) . . ?
C00Q C00B C00D 122.4(4) . . ?
C00Q C00B C00K 118.4(4) . . ?
O002 C00C C00A 109.0(3) . . ?
O002 C00C C00D 104.5(3) . . ?
O002 C00C C00E 114.7(3) . . ?
C00A C00C C00D 112.1(3) . . ?
C00E C00C C00A 101.5(3) . . ?
C00E C00C C00D 115.2(3) . . ?
C00B C00D C00C 114.2(3) . . ?
C00B C00D H00D 107.8 . . ?
C00B C00D C00H 118.6(4) . . ?
C00C C00D H00D 107.8 . . ?
C00H C00D C00C 100.1(3) . . ?
C00H C00D H00D 107.8 . . ?
N005 C00E C007 120.7(4) . . ?
N005 C00E C00C 111.6(3) . . ?
C007 C00E C00C 127.7(4) . . ?
C007 C00F H00F 119.9 . . ?
C00O C00F C007 120.2(5) . . ?
C00O C00F H00F 119.9 . . ?
C008 C00G H00G 120.9 . . ?
C008 C00G C00R 118.2(6) . . ?
C00R C00G H00G 120.9 . . ?
C009 C00H C00D 104.3(4) . . ?
C009 C00H H00A 110.9 . . ?
C009 C00H H00B 110.9 . . ?
C00D C00H H00A 110.9 . . ?
C00D C00H H00B 110.9 . . ?
H00A C00H H00B 108.9 . . ?
C007 C00I H00I 120.1 . . ?
C00J C00I C007 119.9(5) . . ?
C00J C00I H00I 120.1 . . ?
C00I C00J H00J 119.3 . . ?
C00L C00J C00I 121.3(6) . . ?
C00L C00J H00J 119.3 . . ?
C00B C00K H00K 119.5 . . ?
C00B C00K C00P 121.0(5) . . ?
C00P C00K H00K 119.5 . . ?
C00J C00L H00L 120.4 . . ?
C00J C00L C00O 119.2(5) . . ?
C00O C00L H00L 120.4 . . ?
C008 C00M H00M 120.1 . . ?
C008 C00M C00T 119.8(6) . . ?
C00T C00M H00M 120.1 . . ?
C00P C00N Cl01 119.4(5) . . ?
C00P C00N C00S 120.7(5) . . ?
C00S C00N Cl01 119.8(5) . . ?
C00F C00O H00O 119.5 . . ?
C00L C00O C00F 121.0(6) . . ?
C00L C00O H00O 119.5 . . ?
C00K C00P H00P 120.4 . . ?
C00N C00P C00K 119.2(5) . . ?
C00N C00P H00P 120.4 . . ?
C00B C00Q H00Q 120.0 . . ?
C00B C00Q C00S 119.9(5) . . ?
C00S C00Q H00Q 120.0 . . ?
C00G C00R H00R 119.2 . . ?
C00U C00R C00G 121.7(6) . . ?
C00U C00R H00R 119.2 . . ?
C00N C00S C00Q 120.5(5) . . ?
C00N C00S H00S 119.8 . . ?
C00Q C00S H00S 119.8 . . ?
C00M C00T H00T 119.7 . . ?
C00U C00T C00M 120.6(7) . . ?
C00U C00T H00T 119.7 . . ?
C00R C00U C00T 119.1(6) . . ?
C00R C00U H00U 120.4 . . ?
C00T C00U H00U 120.4 . . ?

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
Cl01 C00N C00P C00K -176.9(4) . . . . ?
Cl01 C00N C00S C00Q 176.9(5) . . . . ?
O002 C009 C00H C00D -16.9(5) . . . . ?
O002 C00C C00D C00B -161.1(3) . . . . ?
O002 C00C C00D C00H -33.3(4) . . . . ?
O002 C00C C00E N005 125.3(4) . . . . ?
O002 C00C C00E C007 -58.0(5) . . . . ?
O003 C00A C00C O002 50.9(6) . . . . ?
O003 C00A C00C C00D -64.2(5) . . . . ?
O003 C00A C00C C00E 172.3(4) . . . . ?
N004 N005 C00E C007 178.4(4) . . . . ?
N004 N005 C00E C00C -4.6(5) . . . . ?
N004 C008 C00G C00R -179.5(5) . . . . ?
N004 C008 C00M C00T 179.2(6) . . . . ?
N004 C00A C00C O002 -129.4(3) . . . . ?
N004 C00A C00C C00D 115.4(4) . . . . ?
N004 C00A C00C C00E -8.1(4) . . . . ?
N005 N004 C008 C00G 156.9(4) . . . . ?
N005 N004 C008 C00M -21.6(6) . . . . ?
N005 N004 C00A O003 -174.2(4) . . . . ?
N005 N004 C00A C00C 6.2(4) . . . . ?
O006 C009 C00H C00D 164.4(6) . . . . ?
C007 C00F C00O C00L 0.8(10) . . . . ?
C007 C00I C00J C00L 0.3(10) . . . . ?
C008 N004 N005 C00E -174.3(3) . . . . ?
C008 N004 C00A O003 -2.1(7) . . . . ?
C008 N004 C00A C00C 178.2(4) . . . . ?
C008 C00G C00R C00U 1.5(9) . . . . ?
C008 C00M C00T C00U -0.9(12) . . . . ?
C009 O002 C00C C00A -95.0(4) . . . . ?
C009 O002 C00C C00D 25.0(5) . . . . ?
C009 O002 C00C C00E 152.0(4) . . . . ?
C00A N004 N005 C00E -1.3(5) . . . . ?
C00A N004 C008 C00G -14.8(6) . . . . ?
C00A N004 C008 C00M 166.7(5) . . . . ?
C00A C00C C00D C00B -43.2(4) . . . . ?
C00A C00C C00D C00H 84.6(4) . . . . ?
C00A C00C C00E N005 7.9(4) . . . . ?
C00A C00C C00E C007 -175.3(4) . . . . ?
C00B C00D C00H C009 154.6(4) . . . . ?
C00B C00K C00P C00N -0.3(8) . . . . ?
C00B C00Q C00S C00N 0.3(9) . . . . ?
C00C O002 C009 O006 173.4(5) . . . . ?
C00C O002 C009 C00H -5.4(5) . . . . ?
C00C C00D C00H C009 29.8(5) . . . . ?
C00D C00B C00K C00P 176.2(4) . . . . ?
C00D C00B C00Q C00S -176.2(5) . . . . ?
C00D C00C C00E N005 -113.4(4) . . . . ?
C00D C00C C00E C007 63.4(5) . . . . ?
C00E C007 C00F C00O 177.2(5) . . . . ?
C00E C007 C00I C00J -177.8(5) . . . . ?
C00E C00C C00D C00B 72.2(4) . . . . ?
C00E C00C C00D C00H -160.0(4) . . . . ?
C00F C007 C00E N005 -158.9(4) . . . . ?
C00F C007 C00E C00C 24.6(7) . . . . ?
C00F C007 C00I C00J 0.1(8) . . . . ?
C00G C008 C00M C00T 0.7(9) . . . . ?
C00G C00R C00U C00T -1.7(11) . . . . ?
C00I C007 C00E N005 18.9(7) . . . . ?
C00I C007 C00E C00C -157.6(5) . . . . ?
C00I C007 C00F C00O -0.7(8) . . . . ?
C00I C00J C00L C00O -0.3(10) . . . . ?
C00J C00L C00O C00F -0.3(10) . . . . ?
C00K C00B C00D C00C -76.4(5) . . . . ?
C00K C00B C00D C00H 166.0(4) . . . . ?
C00K C00B C00Q C00S 3.4(7) . . . . ?
C00M C008 C00G C00R -1.0(7) . . . . ?
C00M C00T C00U C00R 1.4(12) . . . . ?
C00P C00N C00S C00Q -4.2(9) . . . . ?
C00Q C00B C00D C00C 103.1(5) . . . . ?
C00Q C00B C00D C00H -14.4(6) . . . . ?
C00Q C00B C00K C00P -3.4(7) . . . . ?
C00S C00N C00P C00K 4.1(9) . . . . ?

_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
;
