# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_fww-1
_database_code_depnum_ccdc_archive 'CCDC 2191845'
loop_
_audit_author_name
_audit_author_address
'Xingzhuo Shao'
;anhui university
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-05-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        3-methyl-2-phenylisoxazolidin-5-ol
_chemical_formula_moiety         'C17 H16 N2 O5'
_chemical_formula_sum            'C17 H0.25 N2 O5'
_chemical_formula_weight         312.44
_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'
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'
H H 0.0000 0.0000 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   6.549(6)
_cell_length_b                   8.94(2)
_cell_length_c                   27.33(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.50(10)
_cell_angle_gamma                90
_cell_volume                     1592(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5854
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      69.53
_cell_measurement_theta_min      5.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       bulk
_exptl_crystal_F_000             625
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            5584
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.313
_diffrn_reflns_theta_min         5.209
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2268
_reflns_number_total             2800
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.315
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2800
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0530
_refine_ls_restrained_S_all      1.032
_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)+(0.1482P)²+0.0669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
3.a Ternary CH refined with riding coordinates:
 C10(H10), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C5(H5), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17)
3.d Fitted hexagon refined as free rotating group:
 C2(C1,C6,C5,C4,C3), C13(C14,C15,C16,C17,C12)
3.e Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O4 O 0.72310(19) 0.68708(17) 0.68602(5) 0.0445(4) Uani 1 1 d . U . . .
O5 O 0.89279(19) 0.64600(16) 0.76402(5) 0.0443(4) Uani 1 1 d . U . . .
N2 N 0.7077(2) 0.63900(17) 0.79003(6) 0.0360(4) Uani 1 1 d . U . . .
O3 O 0.9996(2) 0.5732(2) 0.65999(6) 0.0642(5) Uani 1 1 d . U . . .
N1 N 0.2696(4) 0.3115(2) 0.51008(7) 0.0619(6) Uani 1 1 d . U . . .
O2 O 0.3441(3) 0.2240(3) 0.48212(8) 0.0901(7) Uani 1 1 d . U . . .
O1 O 0.0869(3) 0.3370(3) 0.50914(9) 0.0949(8) Uani 1 1 d . U . . .
C10 C 0.6147(3) 0.7931(2) 0.78658(7) 0.0403(5) Uani 1 1 d . U . . .
H10 H 0.636741 0.843763 0.818454 0.048 Uiso 1 1 calc R . . . .
C8 C 0.8511(3) 0.7515(2) 0.72712(7) 0.0420(5) Uani 1 1 d . U . . .
H8 H 0.978678 0.790955 0.716174 0.050 Uiso 1 1 calc R . . . .
C7 C 0.8175(3) 0.5966(2) 0.65621(7) 0.0449(5) Uani 1 1 d . U . . .
C2 C 0.33561(15) 0.50161(17) 0.57433(5) 0.0506(5) Uani 1 1 d . U . . .
H2 H 0.199170 0.531385 0.569159 0.061 Uiso 1 1 calc R . . . .
C1 C 0.40780(19) 0.38686(16) 0.54629(5) 0.0509(5) Uani 1 1 d G U . . .
C6 C 0.6117(2) 0.34235(15) 0.55401(5) 0.0576(6) Uani 1 1 d G U . . .
H6 H 0.660025 0.265575 0.535251 0.069 Uiso 1 1 calc R . . . .
C5 C 0.74347(15) 0.41260(17) 0.58978(5) 0.0538(6) Uani 1 1 d G U . . .
H5 H 0.879910 0.382820 0.594945 0.065 Uiso 1 1 calc R . . . .
C4 C 0.67128(16) 0.52735(15) 0.61782(4) 0.0429(5) Uani 1 1 d G U . . .
C3 C 0.46736(18) 0.57186(14) 0.61009(5) 0.0470(5) Uani 1 1 d G U . . .
H3 H 0.419059 0.648632 0.628855 0.056 Uiso 1 1 calc R . . . .
C9 C 0.7316(3) 0.8735(2) 0.74889(8) 0.0470(5) Uani 1 1 d . U . . .
H9A H 0.638103 0.921013 0.723931 0.056 Uiso 1 1 calc R . . . .
H9B H 0.822604 0.948793 0.764498 0.056 Uiso 1 1 calc R . . . .
C11 C 0.3859(3) 0.7824(3) 0.77050(12) 0.0605(7) Uani 1 1 d . U . . .
H11A H 0.365460 0.728487 0.740043 0.091 Uiso 1 1 calc GR . . . .
H11B H 0.329656 0.881217 0.766102 0.091 Uiso 1 1 calc GR . . . .
H11C H 0.318467 0.730778 0.795217 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.61000(17) 0.5630(2) 0.86901(6) 0.0608(6) Uani 1 1 d . U . . .
H13 H 0.477737 0.596051 0.859208 0.073 Uiso 1 1 calc R . . . .
C14 C 0.6536(2) 0.4967(2) 0.91483(5) 0.0719(8) Uani 1 1 d G U . . .
H14 H 0.550468 0.485463 0.935698 0.086 Uiso 1 1 calc R . . . .
C15 C 0.8513(3) 0.4472(2) 0.92948(5) 0.0757(8) Uani 1 1 d G U . . .
H15 H 0.880412 0.402899 0.960140 0.091 Uiso 1 1 calc R . . . .
C16 C 1.0054(2) 0.4640(2) 0.89830(6) 0.0759(8) Uani 1 1 d G U . . .
H16 H 1.137628 0.430923 0.908093 0.091 Uiso 1 1 calc R . . . .
C17 C 0.96179(18) 0.5303(2) 0.85247(5) 0.0585(6) Uani 1 1 d G U . . .
H17 H 1.064901 0.541511 0.831604 0.070 Uiso 1 1 calc R . . . .
C12 C 0.7641(2) 0.57975(16) 0.83782(4) 0.0398(5) Uani 1 1 d G 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
O4 C8 1.454(3) . ?
O4 C7 1.340(3) . ?
O5 N2 1.464(2) . ?
O5 C8 1.388(3) . ?
N2 C10 1.506(4) . ?
N2 C12 1.425(3) . ?
O3 C7 1.206(3) . ?
N1 O2 1.227(3) . ?
N1 O1 1.216(3) . ?
N1 C1 1.442(3) . ?
C10 C9 1.521(3) . ?
C10 C11 1.523(3) . ?
C8 C9 1.498(4) . ?
C7 C4 1.486(3) . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C13 C14 1.3900 . ?
C13 C12 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C12 1.3900 . ?

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
C7 O4 C8 116.31(17) . . ?
C8 O5 N2 105.50(15) . . ?
O5 N2 C10 106.23(14) . . ?
C12 N2 O5 107.88(15) . . ?
C12 N2 C10 117.72(15) . . ?
O2 N1 C1 117.7(2) . . ?
O1 N1 O2 123.7(2) . . ?
O1 N1 C1 118.6(2) . . ?
N2 C10 C9 104.32(18) . . ?
N2 C10 C11 109.97(17) . . ?
C9 C10 C11 112.3(2) . . ?
O4 C8 C9 108.11(17) . . ?
O5 C8 O4 110.6(2) . . ?
O5 C8 C9 106.2(2) . . ?
O4 C7 C4 112.16(17) . . ?
O3 C7 O4 124.2(2) . . ?
O3 C7 C4 123.6(2) . . ?
C1 C2 C3 120.0 . . ?
C2 C1 N1 119.91(15) . . ?
C2 C1 C6 120.0 . . ?
C6 C1 N1 120.07(16) . . ?
C5 C6 C1 120.0 . . ?
C6 C5 C4 120.0 . . ?
C5 C4 C7 117.80(13) . . ?
C3 C4 C7 122.18(14) . . ?
C3 C4 C5 120.0 . . ?
C4 C3 C2 120.0 . . ?
C8 C9 C10 103.9(2) . . ?
C14 C13 C12 120.0 . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C12 C17 C16 120.0 . . ?
C13 C12 N2 117.55(14) . . ?
C17 C12 N2 122.31(13) . . ?
C17 C12 C13 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2191846'
loop_
_audit_author_name
_audit_author_address
'Xingzhuo Shao'
;anhui university
China
;
_audit_update_record             
;
2022-07-21 deposited with the CCDC.	2022-12-16 downloaded from the CCDC.
;
_audit_creation_date             2022-07-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
N-(4-ethyl-3-propyl-2-(4-(trifluoromethyl)phenyl)isoxazolidin-5-yl)-N-(4-(trifluoromethyl)phenyl)hydroxylamine
_chemical_formula_moiety         'C22 H23 F6 N2 O2'
_chemical_formula_sum            'C22 H23 F6 N2 O2'
_chemical_formula_weight         461.42
_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'
F F 0.0727 0.0534 '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                   13.8477(18)
_cell_length_b                   8.8699(9)
_cell_length_c                   19.259(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.108(11)
_cell_angle_gamma                90
_cell_volume                     2303.9(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5028
_cell_measurement_temperature    295
_cell_measurement_theta_max      69.10
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.820
_shelx_estimated_absorpt_T_min   0.747
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9856
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         69.807
_diffrn_reflns_theta_min         3.576
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      '867 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3005
_reflns_number_total             4131
_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       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.114
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.217
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.386
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4131
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.1357
_refine_ls_restrained_S_all      1.443
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2950
_refine_ls_wR_factor_ref         0.3385
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 F2-C00I \\sim F2A-C00I \\sim F1A-C00I \\sim F1-C00I \\sim F3-C00I \\sim
F3A-C00I
 with sigma of 0.02
 F00P-C00O \\sim F00Q-C00O \\sim F00E-C00O \\sim F00F-C00O \\sim F00R-C00O
\\sim F00S-C00O
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2 \\sim F2A \\sim F3 \\sim F3A \\sim F1 \\sim F1A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
F00Q \\sim F00E \\sim F00P \\sim F00S \\sim F00R \\sim F00F: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H00E)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=1-FVAR(1)
 Sof(H00K)=Sof(C00W)=Sof(H00P)=Sof(H00R)=Sof(H00S)=FVAR(1)
 Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(F00Q)=Sof(F00F)=Sof(F00S)=1-FVAR(3)
 Sof(F00E)=Sof(F00P)=Sof(F00R)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C005(H005), C007(H007), C009(H009)
5.b Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00D), C00S(H00I,H00J)
5.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00F(H00F), C00G(H00G), C00H(H00H), C00K(H00K),
 C00K(H00E), C00M(H00M), C00Q(H00Q), C00T(H00T)
5.d Idealised Me refined as rotating group:
 C00V(H00L,H00N,H00O), C00W(H00P,H00R,H00S), C3(H3A,H3B,H3C)
5.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
O001 O 0.72226(14) 0.4538(2) 0.67565(11) 0.0469(6) Uani 1 1 d . . . . .
N002 N 0.61349(18) 0.6467(3) 0.69130(12) 0.0458(7) Uani 1 1 d . . . . .
O003 O 0.65812(17) 0.6553(3) 0.76554(11) 0.0555(7) Uani 1 1 d . . . . .
H003 H 0.660601 0.743597 0.778405 0.083 Uiso 1 1 calc R U . . .
N004 N 0.82377(17) 0.4444(3) 0.67059(14) 0.0469(7) Uani 1 1 d . . . . .
C005 C 0.6867(2) 0.6041(3) 0.65369(16) 0.0436(7) Uani 1 1 d . . . . .
H005 H 0.655626 0.601704 0.602638 0.052 Uiso 1 1 calc R U . . .
C006 C 0.5230(2) 0.5648(3) 0.67962(16) 0.0452(7) Uani 1 1 d . . . . .
C007 C 0.8649(2) 0.5966(4) 0.69332(18) 0.0523(8) Uani 1 1 d . . . . .
H007 H 0.919082 0.618565 0.669770 0.063 Uiso 1 1 calc R U . . .
C008 C 0.8321(2) 0.3896(3) 0.60271(17) 0.0468(8) Uani 1 1 d . . . . .
C009 C 0.7783(2) 0.7059(3) 0.66488(18) 0.0509(8) Uani 1 1 d . . . . .
H009 H 0.775100 0.781661 0.701331 0.061 Uiso 1 1 calc R U . . .
C00A C 0.3397(3) 0.4198(4) 0.6542(2) 0.0669(10) Uani 1 1 d . . . . .
C00B C 0.9250(3) 0.3791(5) 0.5882(2) 0.0663(10) Uani 1 1 d . . . . .
H00B H 0.980107 0.414251 0.621348 0.080 Uiso 1 1 calc R U . . .
C00C C 0.7645(3) 0.2697(4) 0.4910(2) 0.0667(10) Uani 1 1 d . . . . .
H00C H 0.709816 0.233499 0.457873 0.080 Uiso 1 1 calc R U . . .
C00D C 0.9045(3) 0.6018(4) 0.7731(2) 0.0704(11) Uani 1 1 d . . . . .
H00A H 0.855243 0.559318 0.796133 0.084 Uiso 1 1 calc R U . . .
H00D H 0.914547 0.706163 0.787922 0.084 Uiso 1 1 calc R U . . .
F00E F 0.9237(5) 0.2715(6) 0.3750(3) 0.134(2) Uani 0.774(9) 1 d D U P A 1
C00F C 0.7515(2) 0.3308(4) 0.5539(2) 0.0573(9) Uani 1 1 d . . . . .
H00F H 0.688753 0.332713 0.563718 0.069 Uiso 1 1 calc R U . . .
C00G C 0.4802(3) 0.5031(5) 0.6129(2) 0.0712(11) Uani 1 1 d . . . . .
H00G H 0.513059 0.509747 0.575908 0.085 Uiso 1 1 calc R U . . .
C00H C 0.4714(3) 0.5537(5) 0.7318(2) 0.0713(11) Uani 1 1 d . . . . .
H00H H 0.498205 0.594434 0.776540 0.086 Uiso 1 1 calc R U . . .
C00I C 0.2422(4) 0.3406(6) 0.6419(3) 0.0935(15) Uani 1 1 d D . . . .
C00J C 0.8564(3) 0.2615(4) 0.4766(2) 0.0720(11) Uani 1 1 d . . . . .
C00K C 0.7872(4) 0.7847(5) 0.5959(2) 0.0757(12) Uani 1 1 d . . . . .
H00K H 0.837663 0.760916 0.573046 0.091 Uiso 0.627(13) 1 calc R U P B 1
H00E H 0.752373 0.747203 0.552241 0.091 Uiso 0.373(13) 1 calc R U P B 2
C00M C 0.3902(3) 0.4329(6) 0.6021(2) 0.0791(12) Uani 1 1 d . . . . .
H00M H 0.362714 0.392782 0.557412 0.095 Uiso 1 1 calc R U . . .
C00O C 0.8701(4) 0.1931(6) 0.4087(3) 0.0926(15) Uani 1 1 d D . . . .
F00P F 0.7844(4) 0.1622(12) 0.3619(3) 0.139(3) Uani 0.774(9) 1 d D U P A 1
C00Q C 0.9369(3) 0.3173(5) 0.5254(3) 0.0784(12) Uani 1 1 d . . . . .
H00Q H 0.999596 0.313029 0.515669 0.094 Uiso 1 1 calc R U . . .
F00R F 0.9084(8) 0.0574(7) 0.4171(4) 0.151(3) Uani 0.774(9) 1 d D U P A 1
C00S C 1.0010(3) 0.5169(6) 0.7979(3) 0.0978(17) Uani 1 1 d . . . . .
H00I H 0.992940 0.415261 0.778812 0.117 Uiso 1 1 calc R U . . .
H00J H 1.052094 0.565937 0.778947 0.117 Uiso 1 1 calc R U . . .
C00T C 0.3804(3) 0.4836(6) 0.7198(2) 0.0790(12) Uani 1 1 d . . . . .
H00T H 0.346118 0.479066 0.756014 0.095 Uiso 1 1 calc R U . . .
C00V C 1.0345(6) 0.5087(9) 0.8782(4) 0.147(3) Uani 1 1 d . . . . .
H00L H 1.096824 0.456658 0.890903 0.220 Uiso 1 1 calc R U . . .
H00N H 0.985910 0.455336 0.897159 0.220 Uiso 1 1 calc R U . . .
H00O H 1.042092 0.608879 0.897529 0.220 Uiso 1 1 calc R U . . .
C00W C 0.7161(6) 0.8938(7) 0.5688(4) 0.081(3) Uani 0.627(13) 1 d . . P B 1
H00P H 0.651870 0.847375 0.555784 0.121 Uiso 0.627(13) 1 calc R U P B 1
H00R H 0.731502 0.939834 0.527504 0.121 Uiso 0.627(13) 1 calc R U P B 1
H00S H 0.715853 0.969354 0.604457 0.121 Uiso 0.627(13) 1 calc R U P B 1
C3 C 0.8437(12) 0.9051(14) 0.5974(8) 0.088(5) Uani 0.373(13) 1 d . . P B 2
H3A H 0.866611 0.938147 0.645847 0.132 Uiso 0.373(13) 1 calc R U P B 2
H3B H 0.805917 0.984214 0.569850 0.132 Uiso 0.373(13) 1 calc R U P B 2
H3C H 0.899499 0.880598 0.577772 0.132 Uiso 0.373(13) 1 calc R U P B 2
F1 F 0.2150(13) 0.295(3) 0.6961(8) 0.147(5) Uani 0.346(9) 1 d D U P C 1
F2 F 0.2383(9) 0.2228(16) 0.5947(9) 0.135(4) Uani 0.346(9) 1 d D U P C 1
F3 F 0.1706(8) 0.4314(19) 0.6219(15) 0.156(5) Uani 0.346(9) 1 d D U P C 1
F2A F 0.1896(5) 0.3531(14) 0.5773(3) 0.146(3) Uani 0.654(9) 1 d D U P C 2
F1A F 0.2513(5) 0.2071(8) 0.6727(6) 0.140(3) Uani 0.654(9) 1 d D U P C 2
F3A F 0.1812(5) 0.3962(13) 0.6811(6) 0.143(3) Uani 0.654(9) 1 d D U P C 2
F00Q F 0.810(2) 0.257(3) 0.3539(10) 0.151(6) Uani 0.226(9) 1 d D U P A 2
F00F F 0.9620(13) 0.149(4) 0.4146(12) 0.153(6) Uani 0.226(9) 1 d D U P A 2
F00S F 0.824(3) 0.064(3) 0.4007(14) 0.142(5) Uani 0.226(9) 1 d D U P A 2


_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 N004 1.433(3) . ?
O001 C005 1.451(3) . ?
N002 O003 1.425(3) . ?
N002 C005 1.424(4) . ?
N002 C006 1.421(4) . ?
O003 H003 0.8200 . ?
N004 C007 1.491(4) . ?
N004 C008 1.424(4) . ?
C005 H005 0.9800 . ?
C005 C009 1.532(4) . ?
C006 C00G 1.399(5) . ?
C006 C00H 1.363(5) . ?
C007 H007 0.9800 . ?
C007 C009 1.543(5) . ?
C007 C00D 1.510(5) . ?
C008 C00B 1.381(5) . ?
C008 C00F 1.387(5) . ?
C009 H009 0.9800 . ?
C009 C00K 1.532(5) . ?
C00A C00I 1.493(6) . ?
C00A C00M 1.351(6) . ?
C00A C00T 1.382(6) . ?
C00B H00B 0.9300 . ?
C00B C00Q 1.372(6) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.375(5) . ?
C00C C00J 1.365(6) . ?
C00D H00A 0.9700 . ?
C00D H00D 0.9700 . ?
C00D C00S 1.514(6) . ?
F00E C00O 1.294(6) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00M 1.367(6) . ?
C00H H00H 0.9300 . ?
C00H C00T 1.377(6) . ?
C00I F1 1.257(11) . ?
C00I F2 1.377(10) . ?
C00I F3 1.267(12) . ?
C00I F2A 1.296(7) . ?
C00I F1A 1.318(8) . ?
C00I F3A 1.347(8) . ?
C00J C00O 1.492(7) . ?
C00J C00Q 1.377(7) . ?
C00K H00K 0.9300 . ?
C00K H00E 0.9300 . ?
C00K C00W 1.395(8) . ?
C00K C3 1.320(13) . ?
C00M H00M 0.9300 . ?
C00O F00P 1.346(8) . ?
C00O F00R 1.310(7) . ?
C00O F00Q 1.315(14) . ?
C00O F00F 1.311(14) . ?
C00O F00S 1.300(14) . ?
C00Q H00Q 0.9300 . ?
C00S H00I 0.9700 . ?
C00S H00J 0.9700 . ?
C00S C00V 1.512(10) . ?
C00T H00T 0.9300 . ?
C00V H00L 0.9600 . ?
C00V H00N 0.9600 . ?
C00V H00O 0.9600 . ?
C00W H00P 0.9600 . ?
C00W H00R 0.9600 . ?
C00W H00S 0.9600 . ?
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
N004 O001 C005 107.85(19) . . ?
C005 N002 O003 109.1(2) . . ?
C006 N002 O003 110.6(2) . . ?
C006 N002 C005 119.2(2) . . ?
N002 O003 H003 109.5 . . ?
O001 N004 C007 104.1(2) . . ?
C008 N004 O001 111.5(2) . . ?
C008 N004 C007 118.3(2) . . ?
O001 C005 H005 108.4 . . ?
O001 C005 C009 106.6(2) . . ?
N002 C005 O001 109.2(2) . . ?
N002 C005 H005 108.4 . . ?
N002 C005 C009 115.8(2) . . ?
C009 C005 H005 108.4 . . ?
C00G C006 N002 121.3(3) . . ?
C00H C006 N002 120.7(3) . . ?
C00H C006 C00G 117.7(3) . . ?
N004 C007 H007 109.0 . . ?
N004 C007 C009 104.5(2) . . ?
N004 C007 C00D 110.6(3) . . ?
C009 C007 H007 109.0 . . ?
C00D C007 H007 109.0 . . ?
C00D C007 C009 114.5(3) . . ?
C00B C008 N004 118.8(3) . . ?
C00B C008 C00F 118.8(3) . . ?
C00F C008 N004 122.0(3) . . ?
C005 C009 C007 103.4(2) . . ?
C005 C009 H009 109.5 . . ?
C007 C009 H009 109.5 . . ?
C00K C009 C005 112.0(3) . . ?
C00K C009 C007 112.7(3) . . ?
C00K C009 H009 109.5 . . ?
C00M C00A C00I 121.6(4) . . ?
C00M C00A C00T 118.1(4) . . ?
C00T C00A C00I 120.3(4) . . ?
C008 C00B H00B 119.7 . . ?
C00Q C00B C008 120.5(3) . . ?
C00Q C00B H00B 119.7 . . ?
C00F C00C H00C 119.5 . . ?
C00J C00C H00C 119.5 . . ?
C00J C00C C00F 121.0(4) . . ?
C007 C00D H00A 108.9 . . ?
C007 C00D H00D 108.9 . . ?
C007 C00D C00S 113.4(4) . . ?
H00A C00D H00D 107.7 . . ?
C00S C00D H00A 108.9 . . ?
C00S C00D H00D 108.9 . . ?
C008 C00F H00F 120.0 . . ?
C00C C00F C008 119.9(3) . . ?
C00C C00F H00F 120.0 . . ?
C006 C00G H00G 120.0 . . ?
C00M C00G C006 120.0(4) . . ?
C00M C00G H00G 120.0 . . ?
C006 C00H H00H 119.3 . . ?
C006 C00H C00T 121.4(4) . . ?
C00T C00H H00H 119.3 . . ?
F1 C00I C00A 116.8(8) . . ?
F1 C00I F2 109.1(14) . . ?
F1 C00I F3 95.6(15) . . ?
F2 C00I C00A 111.2(5) . . ?
F3 C00I C00A 111.5(8) . . ?
F3 C00I F2 111.8(13) . . ?
F2A C00I C00A 113.8(5) . . ?
F2A C00I F1A 119.0(7) . . ?
F2A C00I F3A 102.7(7) . . ?
F1A C00I C00A 111.1(4) . . ?
F1A C00I F3A 94.8(7) . . ?
F3A C00I C00A 113.4(5) . . ?
C00C C00J C00O 120.7(4) . . ?
C00C C00J C00Q 119.3(4) . . ?
C00Q C00J C00O 120.0(4) . . ?
C009 C00K H00K 121.6 . . ?
C009 C00K H00E 119.6 . . ?
C00W C00K C009 116.9(4) . . ?
C00W C00K H00K 121.6 . . ?
C3 C00K C009 120.9(7) . . ?
C3 C00K H00E 119.6 . . ?
C00A C00M C00G 122.3(4) . . ?
C00A C00M H00M 118.9 . . ?
C00G C00M H00M 118.9 . . ?
F00E C00O C00J 115.0(4) . . ?
F00E C00O F00P 107.0(6) . . ?
F00E C00O F00R 107.1(6) . . ?
F00P C00O C00J 113.7(5) . . ?
F00R C00O C00J 113.2(5) . . ?
F00R C00O F00P 99.6(7) . . ?
F00Q C00O C00J 110.2(11) . . ?
F00F C00O C00J 111.1(10) . . ?
F00F C00O F00Q 128.5(16) . . ?
F00S C00O C00J 107.7(10) . . ?
F00S C00O F00Q 94.6(18) . . ?
F00S C00O F00F 101(2) . . ?
C00B C00Q C00J 120.4(3) . . ?
C00B C00Q H00Q 119.8 . . ?
C00J C00Q H00Q 119.8 . . ?
C00D C00S H00I 109.0 . . ?
C00D C00S H00J 109.0 . . ?
H00I C00S H00J 107.8 . . ?
C00V C00S C00D 113.0(6) . . ?
C00V C00S H00I 109.0 . . ?
C00V C00S H00J 109.0 . . ?
C00A C00T H00T 119.8 . . ?
C00H C00T C00A 120.5(4) . . ?
C00H C00T H00T 119.8 . . ?
C00S C00V H00L 109.5 . . ?
C00S C00V H00N 109.5 . . ?
C00S C00V H00O 109.5 . . ?
H00L C00V H00N 109.5 . . ?
H00L C00V H00O 109.5 . . ?
H00N C00V H00O 109.5 . . ?
C00K C00W H00P 109.5 . . ?
C00K C00W H00R 109.5 . . ?
C00K C00W H00S 109.5 . . ?
H00P C00W H00R 109.5 . . ?
H00P C00W H00S 109.5 . . ?
H00R C00W H00S 109.5 . . ?
C00K C3 H3A 109.5 . . ?
C00K C3 H3B 109.5 . . ?
C00K C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
O001 N004 C007 C009 -35.1(3) . . . . ?
O001 N004 C007 C00D 88.6(3) . . . . ?
O001 N004 C008 C00B 177.7(3) . . . . ?
O001 N004 C008 C00F -9.7(4) . . . . ?
O001 C005 C009 C007 0.9(3) . . . . ?
O001 C005 C009 C00K 122.5(3) . . . . ?
N002 C005 C009 C007 122.5(3) . . . . ?
N002 C005 C009 C00K -115.9(3) . . . . ?
N002 C006 C00G C00M -176.0(4) . . . . ?
N002 C006 C00H C00T 175.6(4) . . . . ?
O003 N002 C005 O001 63.9(3) . . . . ?
O003 N002 C005 C009 -56.3(3) . . . . ?
O003 N002 C006 C00G -161.1(3) . . . . ?
O003 N002 C006 C00H 23.9(4) . . . . ?
N004 O001 C005 N002 -149.1(2) . . . . ?
N004 O001 C005 C009 -23.4(3) . . . . ?
N004 C007 C009 C005 20.6(3) . . . . ?
N004 C007 C009 C00K -100.5(3) . . . . ?
N004 C007 C00D C00S 73.4(4) . . . . ?
N004 C008 C00B C00Q 175.5(4) . . . . ?
N004 C008 C00F C00C -175.5(3) . . . . ?
C005 O001 N004 C007 36.9(3) . . . . ?
C005 O001 N004 C008 -91.7(3) . . . . ?
C005 N002 C006 C00G -33.4(4) . . . . ?
C005 N002 C006 C00H 151.6(3) . . . . ?
C005 C009 C00K C00W 68.4(5) . . . . ?
C005 C009 C00K C3 161.6(8) . . . . ?
C006 N002 C005 O001 -64.5(3) . . . . ?
C006 N002 C005 C009 175.3(2) . . . . ?
C006 C00G C00M C00A -0.2(7) . . . . ?
C006 C00H C00T C00A 1.2(7) . . . . ?
C007 N004 C008 C00B 57.1(4) . . . . ?
C007 N004 C008 C00F -130.3(3) . . . . ?
C007 C009 C00K C00W -175.5(5) . . . . ?
C007 C009 C00K C3 -82.3(9) . . . . ?
C007 C00D C00S C00V -174.0(4) . . . . ?
C008 N004 C007 C009 89.2(3) . . . . ?
C008 N004 C007 C00D -147.0(3) . . . . ?
C008 C00B C00Q C00J -1.6(7) . . . . ?
C009 C007 C00D C00S -168.9(3) . . . . ?
C00B C008 C00F C00C -2.9(5) . . . . ?
C00C C00J C00O F00E 132.3(6) . . . . ?
C00C C00J C00O F00P 8.5(9) . . . . ?
C00C C00J C00O F00R -104.1(8) . . . . ?
C00C C00J C00O F00Q 53.0(17) . . . . ?
C00C C00J C00O F00F -158.5(16) . . . . ?
C00C C00J C00O F00S -49.0(19) . . . . ?
C00C C00J C00Q C00B 0.7(7) . . . . ?
C00D C007 C009 C005 -100.6(3) . . . . ?
C00D C007 C009 C00K 138.3(3) . . . . ?
C00F C008 C00B C00Q 2.7(6) . . . . ?
C00F C00C C00J C00O 179.1(4) . . . . ?
C00F C00C C00J C00Q -1.0(7) . . . . ?
C00G C006 C00H C00T 0.3(6) . . . . ?
C00H C006 C00G C00M -0.8(6) . . . . ?
C00I C00A C00M C00G -179.0(5) . . . . ?
C00I C00A C00T C00H 178.5(4) . . . . ?
C00J C00C C00F C008 2.1(6) . . . . ?
C00M C00A C00I F1 159.4(16) . . . . ?
C00M C00A C00I F2 33.4(11) . . . . ?
C00M C00A C00I F3 -92.1(15) . . . . ?
C00M C00A C00I F2A -32.3(9) . . . . ?
C00M C00A C00I F1A 105.4(8) . . . . ?
C00M C00A C00I F3A -149.2(8) . . . . ?
C00M C00A C00T C00H -2.1(7) . . . . ?
C00O C00J C00Q C00B -179.4(4) . . . . ?
C00Q C00J C00O F00E -47.5(8) . . . . ?
C00Q C00J C00O F00P -171.4(7) . . . . ?
C00Q C00J C00O F00R 76.0(8) . . . . ?
C00Q C00J C00O F00Q -126.9(16) . . . . ?
C00Q C00J C00O F00F 21.7(17) . . . . ?
C00Q C00J C00O F00S 131.2(19) . . . . ?
C00T C00A C00I F1 -21.3(17) . . . . ?
C00T C00A C00I F2 -147.3(10) . . . . ?
C00T C00A C00I F3 87.2(15) . . . . ?
C00T C00A C00I F2A 147.0(8) . . . . ?
C00T C00A C00I F1A -75.3(8) . . . . ?
C00T C00A C00I F3A 30.1(9) . . . . ?
C00T C00A C00M C00G 1.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '40.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.5
_STOE_evaluation_integration_B   0.8
_STOE_evaluation_integration_EMS 0.020
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 94.2
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 139.6
_STOE_evaluation_LANA_max_2theta_desired 139.6
_STOE_evaluation_LANA_mean_redundancy 2.3
_STOE_evaluation_LANA_number_refls_after_OR 10292
_STOE_evaluation_LANA_number_refls_outliers 2631
_STOE_evaluation_LANA_number_refls_total 12923
_STOE_evaluation_LANA_number_refls_unique 4389
_STOE_evaluation_LANA_number_refls_written 10292
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          14.1   28.9   43.7   58.5   73.3   88.1  102.9  117.7  132.5
#----------------------------------------------------------------------------
<Resolution>    5.50   2.96   2.00   1.56   1.29   1.11   0.99   0.90   0.85
N(total)          93    215    520   2060   2664   2386   2267   1809    909
<Redundancy>     2.1    1.5    1.6    3.2    3.1    2.5    2.3    2.1    1.5
Complet. [%%]    80.4   81.8   85.9   98.9   99.7   99.2   99.3   97.7   78.4
<I/sigma>      420.5  203.3   77.3   33.1   18.5   12.9    6.2    3.2    2.7
R(int)         0.021  0.036  0.061  0.038  0.054  0.057  0.075  0.121  0.158
#----------------------------------------------------------------------------
;
# start Validation Reply Form
_vrf_PLAT097_1                   
;
PROBLEM: Large Reported Max. (Positive) Residual Density 1.11 eA-3
RESPONSE: We observe some disorder in the structure. 
However, as judged from inspection of the residual density, this effect is too smal to be modeled. 
;
_vrf_PLAT939_1                   
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S . 114.86 Check
RESPONSE: The data are just not that great and consistent. 
There are probably some outliers and these need to be accepted here.
;
# end Validation Reply Form
_STOE_measurement_identifier     1
_STOE_measurement_max_exposure_per_frame '2.0 s'
_STOE_measurement_mean_exposure_per_frame '1.7 s'
_STOE_measurement_min_exposure_per_frame '0.5 s'
_STOE_measurement_total_exposure_time '25 min'
_STOE_measurement_total_frame_number 867
_STOE_measurement_total_run_number 23
_STOE_measurement_tube_power     '30.0 W'
