# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jyy
_database_code_depnum_ccdc_archive 'CCDC 2024921'
loop_
_audit_author_name
_audit_author_address
dihydropyrrole
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2019-02-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H17 F2 N3 O2 S'
_chemical_formula_sum            'C24 H17 F2 N3 O2 S'
_chemical_formula_weight         449.46
_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'
S S 0.3331 0.5567 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.864(4)
_cell_length_b                   9.0235(19)
_cell_length_c                   17.39(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.11(4)
_cell_angle_gamma                90
_cell_volume                     4362(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1353
_cell_measurement_temperature    292.90(11)
_cell_measurement_theta_max      64.6360
_cell_measurement_theta_min      3.9600
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1856
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8983
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        65.440
_diffrn_reflns_theta_max         65.440
_diffrn_reflns_theta_min         5.099
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.90(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  72.00   1.00    1.00    --    0.00  77.00  90.00  105
  2  ω    -33.00  72.00   1.00    1.00    --    0.00  77.00  90.00  105
  3  ω     26.00 120.00   1.00    1.00    --   49.59  57.00 -30.00   94
  4  ω     26.00 120.00   1.00    1.00    --   49.59  57.00-150.00   94
  5  ω     27.00 112.00   1.00    1.00    --   49.59-130.00 -75.00   85
  6  ω    -24.00  81.00   1.00    1.00    --   49.59 -38.00  60.00  105
  7  ω    100.00 173.00   1.00    1.00    --   99.19 111.00 -30.00   73
  8  ω    100.00 173.00   1.00    1.00    --   99.19 111.00 -90.00   73
  9  ω     81.00 169.00   1.00    1.00    --   99.19  50.00-150.00   88
 10  ω     88.00 145.00   1.00    1.00    --   99.19 178.00 120.00   57
 11  ω     65.00 109.00   1.00    1.00    --   99.19-111.00 120.00   44
 12  ω     55.00 166.00   1.00    1.00    --   99.19  25.00 -30.00  111
 13  ω    112.00 165.00   1.00    1.00    --   99.19 130.00  -2.00   53
 14  ω     28.00 123.00   1.00    1.00    --   99.19 -50.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0444645000
_diffrn_orient_matrix_UB_12      -0.0071399000
_diffrn_orient_matrix_UB_13      -0.0607817000
_diffrn_orient_matrix_UB_21      0.0324317000
_diffrn_orient_matrix_UB_22      0.0011225000
_diffrn_orient_matrix_UB_23      -0.0664649000
_diffrn_orient_matrix_UB_31      0.0029619000
_diffrn_orient_matrix_UB_32      -0.1696887000
_diffrn_orient_matrix_UB_33      0.0022437000
_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                3035
_reflns_number_total             3649
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     62.30
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.142
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         3649
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.047
_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)+(0.0617P)²+1.3026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1155
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W)
;
_atom_sites_solution_hydrogens   mixed
_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
S001 S 0.43986(2) 0.19231(5) 0.38396(3) 0.05249(17) Uani 1 1 d . . . . .
O002 O 0.41969(5) 0.08430(17) 0.33243(9) 0.0683(4) Uani 1 1 d . . . . .
F003 F 0.32023(6) 0.70146(16) 0.50733(10) 0.0967(5) Uani 1 1 d . . . . .
O004 O 0.48394(5) 0.26145(19) 0.36939(9) 0.0675(4) Uani 1 1 d . . . . .
F005 F 0.34450(6) 0.68640(16) 0.39077(9) 0.0975(5) Uani 1 1 d . . . . .
N006 N 0.39960(5) 0.33217(17) 0.38464(9) 0.0468(4) Uani 1 1 d . . . . .
N008 N 0.23996(6) 0.4245(2) 0.45219(10) 0.0702(5) Uani 1 1 d . . . . .
C009 C 0.33061(6) 0.3990(2) 0.43863(10) 0.0483(4) Uani 1 1 d . . . . .
C00A C 0.36810(7) 0.4964(2) 0.47900(11) 0.0491(4) Uani 1 1 d . . . . .
C00B C 0.34945(6) 0.3063(2) 0.38811(10) 0.0462(4) Uani 1 1 d . . . . .
C00C C 0.37849(7) 0.4645(2) 0.56623(11) 0.0513(5) Uani 1 1 d . . . . .
C00D C 0.41187(6) 0.4584(2) 0.43329(10) 0.0478(4) Uani 1 1 d . . . . .
C00E C 0.32348(6) 0.1995(2) 0.33677(11) 0.0504(5) Uani 1 1 d . . . . .
C00F C 0.28031(7) 0.4129(2) 0.44658(10) 0.0542(5) Uani 1 1 d . . . . .
C00G C 0.44173(7) 0.1281(2) 0.48009(12) 0.0536(5) Uani 1 1 d . . . . .
C00H C 0.32589(7) 0.2058(3) 0.25646(11) 0.0605(5) Uani 1 1 d . . . . .
H00H H 0.345720 0.275047 0.234948 0.073 Uiso 1 1 calc R . . . .
C00I C 0.35304(7) 0.3597(3) 0.60405(12) 0.0620(5) Uani 1 1 d . . . . .
H00I H 0.328707 0.306736 0.576923 0.074 Uiso 1 1 calc R . . . .
C00J C 0.47712(8) 0.1790(2) 0.53344(13) 0.0638(6) Uani 1 1 d . . . . .
H00J H 0.500924 0.243177 0.518723 0.077 Uiso 1 1 calc R . . . .
C00K C 0.29440(7) 0.0965(3) 0.36893(12) 0.0663(6) Uani 1 1 d . . . . .
H00K H 0.292514 0.093077 0.422064 0.080 Uiso 1 1 calc R . . . .
C00L C 0.40637(8) 0.0326(2) 0.50151(14) 0.0679(6) Uani 1 1 d . . . . .
H00L H 0.382867 -0.001721 0.465181 0.082 Uiso 1 1 calc R . . . .
C00M C 0.41449(8) 0.5420(3) 0.60801(12) 0.0655(6) Uani 1 1 d . . . . .
H00M H 0.432163 0.613098 0.583567 0.079 Uiso 1 1 calc R . . . .
C00N C 0.35757(10) 0.6602(3) 0.46661(14) 0.0699(6) Uani 1 1 d . . . . .
C00O C 0.36324(9) 0.3315(3) 0.68283(13) 0.0770(7) Uani 1 1 d . . . . .
H00O H 0.345741 0.260497 0.707660 0.092 Uiso 1 1 calc R . . . .
C00P C 0.29901(8) 0.1101(3) 0.20974(13) 0.0756(7) Uani 1 1 d . . . . .
H00P H 0.299905 0.115319 0.156466 0.091 Uiso 1 1 calc R . . . .
C00Q C 0.42445(9) 0.5144(3) 0.68626(13) 0.0780(7) Uani 1 1 d . . . . .
H00Q H 0.448490 0.567924 0.713749 0.094 Uiso 1 1 calc R . . . .
C00R C 0.47638(11) 0.1322(3) 0.60966(15) 0.0816(7) Uani 1 1 d . . . . .
H00R H 0.500005 0.165273 0.646116 0.098 Uiso 1 1 calc R . . . .
C00S C 0.39916(9) 0.4091(3) 0.72309(13) 0.0802(7) Uani 1 1 d . . . . .
H00S H 0.406298 0.390340 0.775229 0.096 Uiso 1 1 calc R . . . .
C00T C 0.26811(9) -0.0013(3) 0.32196(15) 0.0849(8) Uani 1 1 d . . . . .
H00T H 0.248752 -0.072092 0.343286 0.102 Uiso 1 1 calc R . . . .
C00U C 0.40630(10) -0.0116(3) 0.57806(17) 0.0850(7) Uani 1 1 d . . . . .
H00U H 0.382430 -0.075115 0.593142 0.102 Uiso 1 1 calc R . . . .
C00V C 0.27067(9) 0.0062(3) 0.24269(15) 0.0882(8) Uani 1 1 d . . . . .
H00V H 0.252902 -0.060203 0.211213 0.106 Uiso 1 1 calc R . . . .
C00W C 0.44133(12) 0.0381(3) 0.63163(16) 0.0894(8) Uani 1 1 d . . . . .
H00W H 0.441212 0.007757 0.682713 0.107 Uiso 1 1 calc R . . . .
H00N H 0.3856(8) 0.720(3) 0.4809(13) 0.066(6) Uiso 1 1 d . . . . .
N1 N 0.44993(7) 0.5304(2) 0.43832(12) 0.0653(5) Uani 1 1 d . . . . .
H1 H 0.4711(8) 0.498(3) 0.4069(14) 0.070(7) 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
S001 O002 1.4132(16) . ?
S001 O004 1.4166(14) . ?
S001 N006 1.6892(16) . ?
S001 C00G 1.767(3) . ?
F003 C00N 1.352(3) . ?
F005 C00N 1.364(3) . ?
N006 C00B 1.422(2) . ?
N006 C00D 1.445(2) . ?
N008 C00F 1.140(2) . ?
C009 C00A 1.501(3) . ?
C009 C00B 1.346(3) . ?
C009 C00F 1.424(3) . ?
C00A C00C 1.551(3) . ?
C00A C00D 1.541(3) . ?
C00A C00N 1.519(3) . ?
C00B C00E 1.469(3) . ?
C00C C00I 1.377(3) . ?
C00C C00M 1.385(3) . ?
C00D N1 1.242(2) . ?
C00E C00H 1.405(3) . ?
C00E C00K 1.378(3) . ?
C00G C00J 1.383(3) . ?
C00G C00L 1.380(3) . ?
C00H C00P 1.371(3) . ?
C00I C00O 1.403(3) . ?
C00J C00R 1.393(4) . ?
C00K C00T 1.377(3) . ?
C00L C00U 1.390(4) . ?
C00M C00Q 1.392(4) . ?
C00O C00S 1.372(3) . ?
C00P C00V 1.377(4) . ?
C00Q C00S 1.369(4) . ?
C00R C00W 1.369(4) . ?
C00T C00V 1.387(4) . ?
C00U C00W 1.375(4) . ?

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
O002 S001 O004 120.06(11) . . ?
O002 S001 N006 106.59(8) . . ?
O002 S001 C00G 110.95(11) . . ?
O004 S001 N006 104.90(9) . . ?
O004 S001 C00G 110.27(10) . . ?
N006 S001 C00G 102.29(9) . . ?
C00B N006 S001 122.20(12) . . ?
C00B N006 C00D 107.25(14) . . ?
C00D N006 S001 117.61(11) . . ?
C00B C009 C00A 112.21(16) . . ?
C00B C009 C00F 123.43(17) . . ?
C00F C009 C00A 124.06(17) . . ?
C009 C00A C00C 115.09(17) . . ?
C009 C00A C00D 100.29(15) . . ?
C009 C00A C00N 112.49(17) . . ?
C00D C00A C00C 111.36(16) . . ?
C00N C00A C00C 109.86(17) . . ?
C00N C00A C00D 107.16(17) . . ?
N006 C00B C00E 121.63(16) . . ?
C009 C00B N006 110.86(16) . . ?
C009 C00B C00E 127.31(17) . . ?
C00I C00C C00A 121.89(17) . . ?
C00I C00C C00M 118.3(2) . . ?
C00M C00C C00A 119.80(19) . . ?
N006 C00D C00A 108.32(15) . . ?
N1 C00D N006 128.24(18) . . ?
N1 C00D C00A 123.42(18) . . ?
C00H C00E C00B 121.41(18) . . ?
C00K C00E C00B 118.32(19) . . ?
C00K C00E C00H 120.19(18) . . ?
N008 C00F C009 179.3(2) . . ?
C00J C00G S001 119.82(17) . . ?
C00L C00G S001 119.14(16) . . ?
C00L C00G C00J 121.0(2) . . ?
C00P C00H C00E 120.0(2) . . ?
C00C C00I C00O 121.1(2) . . ?
C00G C00J C00R 118.6(2) . . ?
C00T C00K C00E 119.7(2) . . ?
C00G C00L C00U 119.2(2) . . ?
C00C C00M C00Q 120.6(2) . . ?
F003 C00N F005 107.3(2) . . ?
F003 C00N C00A 110.0(2) . . ?
F005 C00N C00A 109.96(19) . . ?
C00S C00O C00I 119.7(2) . . ?
C00H C00P C00V 119.2(2) . . ?
C00S C00Q C00M 120.6(2) . . ?
C00W C00R C00J 120.9(2) . . ?
C00Q C00S C00O 119.8(2) . . ?
C00K C00T C00V 119.7(2) . . ?
C00W C00U C00L 120.4(3) . . ?
C00P C00V C00T 121.2(2) . . ?
C00R C00W C00U 119.9(3) . . ?

_olex2_date_sample_data_collection 2019-02-16
_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 1.608
_oxdiff_exptl_absorpt_empirical_full_min 0.748
####################################################################### 
# 
# 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_ycq-13-140
_database_code_depnum_ccdc_archive 'CCDC 2024922'
loop_
_audit_author_name
_audit_author_address
'changqing ye'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-08-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 N3 O'
_chemical_formula_sum            'C26 H21 N3 O'
_chemical_formula_weight         391.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0135 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.8324(4)
_cell_length_b                   9.05410(10)
_cell_length_c                   21.9042(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.819(2)
_cell_angle_gamma                90
_cell_volume                     4633.12(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23659
_cell_measurement_temperature    110.43(10)
_cell_measurement_theta_max      60.4580
_cell_measurement_theta_min      3.2310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0123
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28636
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.460
_diffrn_reflns_theta_min         4.554
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      110.43(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  24.00   0.50    0.05    --   72.03 -77.00  30.00   50
  2  ω     38.00  73.00   0.50    0.05    --   72.03 -77.00  30.00   70
  3  ω     14.00  65.00   0.50    0.05    --   72.03 -57.00 -30.00  102
  4  ω      7.00  96.00   0.50    0.05    --   72.03 -77.00-180.00  178
  5  ω      2.00  51.00   0.50    0.05    --   72.03 -57.00-180.00   98
  6  ω     -2.00  43.00   0.50    0.05    --   72.03 -38.00 -30.00   90
  7  ω      5.00  41.00   0.50    0.05    --   72.03 -38.00  90.00   72
  8  ω      5.00  32.00   0.50    0.05    --   72.03 -38.00-120.00   54
  9  ω     -1.00  26.00   0.50    0.05    --   72.03 -19.00-120.00   54
 10  ω      0.00  25.00   0.50    0.05    --   72.03 -19.00   0.00   50
 11  ω     -3.00  22.00   0.50    0.05    --   72.03 -19.00 -90.00   50
 12  ω      1.00  34.00   0.50    0.05    --   72.03 -38.00-150.00   66
 13  ω     -3.00  26.00   0.50    0.05    --   72.03 -19.00-150.00   58
 14  ω     56.00 145.00   0.50    0.05    --   72.03  57.00 -60.00  178
 15  ω    104.00 144.00   0.50    0.05    --   72.03 125.00-180.00   80
 16  ω     21.00  56.00   0.50    0.05    --   72.03-125.00 120.00   70
 17  ω     64.00 112.00   0.50    0.05    --   72.03-125.00 120.00   96
 18  ω     68.00 106.00   0.50    0.05    --   72.03 -99.00-180.00   76
 19  ω     75.00 106.00   0.50    0.05    --   72.03-125.00-180.00   62
 20  ω     20.00  62.00   0.50    0.05    --   72.03-125.00-180.00   84
 21  ω      9.00  34.00   0.50    0.05    --   72.03 -99.00-180.00   50
 22  ω    -63.00  -3.00   0.50    0.05    --   -1.72 -77.00 -30.00  120
 23  ω    -49.00  15.00   0.50    0.05    --   -1.72 -57.00   0.00  128
 24  ω    -66.00 -19.00   0.50    0.05    --  -75.46  57.00 120.00   94
 25  ω    -13.00  27.00   0.50    0.05    --   -1.72  57.00 120.00   80
 26  ω     32.00  65.00   0.50    0.05    --   -1.72  57.00 120.00   66
 27  ω    -66.00 -40.00   0.50    0.05    --  -75.46  57.00-180.00   52
 28  ω    -66.00 -25.00   0.50    0.05    --  -75.46 125.00 -90.00   82
 29  ω    -96.00 -62.00   0.50    0.05    --  -75.46 125.00 -60.00   68
 30  ω    -98.00 -69.00   0.50    0.05    --  -75.46 125.00 -90.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0554461000
_diffrn_orient_matrix_UB_12      -0.0341557000
_diffrn_orient_matrix_UB_13      0.0282278000
_diffrn_orient_matrix_UB_21      0.0127673000
_diffrn_orient_matrix_UB_22      0.0776798000
_diffrn_orient_matrix_UB_23      -0.0453365000
_diffrn_orient_matrix_UB_31      0.0074779000
_diffrn_orient_matrix_UB_32      0.1209575000
_diffrn_orient_matrix_UB_33      0.0370097000
_diffrn_oxdiff_digest_frames     
;
015863926324b7eeccc7910dded7fea6980243698bd
;
_diffrn_oxdiff_digest_hkl        
;
01ede481a03cc6105f1b8385daa5cabcb1bb23
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4918
_reflns_number_total             5187
_reflns_odcompleteness_completeness 99.41
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_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         0.283
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.034
_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     272
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.040
_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)+(0.0440P)²+3.2990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N003(H003), C00C(H00C), C00E(H00E), C00G(H00G), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00T(H00T), C00U(H00U)
2.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC)
;
_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 0.27320(3) 0.54599(8) 0.21284(3) 0.02226(15) Uani 1 1 d . . . . .
N002 N 0.36939(3) 0.77469(9) 0.30668(4) 0.01871(17) Uani 1 1 d . . . . .
N003 N 0.26582(3) 0.76325(9) 0.25969(4) 0.01977(17) Uani 1 1 d . . . . .
H003 H 0.246926 0.844057 0.256862 0.024 Uiso 1 1 calc R . . . .
N004 N 0.43434(4) 0.66736(11) 0.53056(4) 0.0298(2) Uani 1 1 d . . . . .
C005 C 0.41145(4) 0.74913(10) 0.36492(4) 0.01899(19) Uani 1 1 d . . . . .
C006 C 0.38462(4) 0.70047(10) 0.40753(4) 0.01935(19) Uani 1 1 d . . . . .
C007 C 0.32409(4) 0.69641(10) 0.37418(4) 0.01878(19) Uani 1 1 d . . . . .
C008 C 0.24559(4) 0.65905(10) 0.21322(4) 0.01793(18) Uani 1 1 d . . . . .
C009 C 0.47300(4) 0.77215(11) 0.37715(4) 0.02004(19) Uani 1 1 d . . . . .
C00A C 0.31683(4) 0.74345(10) 0.31249(4) 0.01872(19) Uani 1 1 d . . . . .
C00B C 0.18793(4) 0.68590(10) 0.16346(4) 0.01879(19) Uani 1 1 d . . . . .
C00C C 0.51142(4) 0.65740(11) 0.40290(5) 0.0238(2) Uani 1 1 d . . . . .
H00C H 0.498011 0.567360 0.412342 0.029 Uiso 1 1 calc R . . . .
C00D C 0.41258(4) 0.68010(11) 0.47538(5) 0.0217(2) Uani 1 1 d . . . . .
C00E C 0.16918(4) 0.58709(12) 0.11178(5) 0.0239(2) Uani 1 1 d . . . . .
H00E H 0.193568 0.513169 0.107289 0.029 Uiso 1 1 calc R . . . .
C00F C 0.27981(4) 0.65452(11) 0.40196(4) 0.02041(19) Uani 1 1 d . . . . .
C00G C 0.58992(4) 0.81065(13) 0.40112(5) 0.0265(2) Uani 1 1 d . . . . .
H00G H 0.628763 0.822889 0.408263 0.032 Uiso 1 1 calc R . . . .
C00H C 0.37702(4) 0.81790(11) 0.24542(5) 0.0215(2) Uani 1 1 d . . . . .
H00A H 0.354433 0.752992 0.211033 0.026 Uiso 1 1 calc R . . . .
H00B H 0.416913 0.805698 0.249561 0.026 Uiso 1 1 calc R . . . .
C00I C 0.23097(4) 0.74116(12) 0.39150(5) 0.0235(2) Uani 1 1 d . . . . .
H00I H 0.225073 0.823726 0.364773 0.028 Uiso 1 1 calc R . . . .
C00J C 0.15155(4) 0.79835(11) 0.16925(5) 0.0252(2) Uani 1 1 d . . . . .
H00J H 0.163965 0.865986 0.203106 0.030 Uiso 1 1 calc R . . . .
C00K C 0.49406(4) 0.90784(12) 0.36484(5) 0.0258(2) Uani 1 1 d . . . . .
H00K H 0.469016 0.985990 0.348441 0.031 Uiso 1 1 calc R . . . .
C00L C 0.56959(4) 0.67645(12) 0.41459(5) 0.0269(2) Uani 1 1 d . . . . .
H00L H 0.594894 0.599057 0.431463 0.032 Uiso 1 1 calc R . . . .
C00M C 0.19102(4) 0.70453(13) 0.42090(5) 0.0287(2) Uani 1 1 d . . . . .
H00M H 0.158651 0.762871 0.413846 0.034 Uiso 1 1 calc R . . . .
C00N C 0.28730(5) 0.52881(12) 0.44115(5) 0.0259(2) Uani 1 1 d . . . . .
H00N H 0.319186 0.468856 0.447735 0.031 Uiso 1 1 calc R . . . .
C00O C 0.11428(5) 0.59850(13) 0.06698(5) 0.0285(2) Uani 1 1 d . . . . .
H00O H 0.101858 0.531856 0.032740 0.034 Uiso 1 1 calc R . . . .
C00P C 0.19938(5) 0.58179(14) 0.46048(5) 0.0324(3) Uani 1 1 d . . . . .
H00P H 0.172959 0.558474 0.480579 0.039 Uiso 1 1 calc R . . . .
C00Q C 0.24715(5) 0.49334(13) 0.47026(5) 0.0322(2) Uani 1 1 d . . . . .
H00Q H 0.252374 0.409910 0.496397 0.039 Uiso 1 1 calc R . . . .
C00R C 0.55236(5) 0.92639(12) 0.37704(5) 0.0289(2) Uani 1 1 d . . . . .
H00R H 0.566177 1.017119 0.368971 0.035 Uiso 1 1 calc R . . . .
C0AA C 0.35924(5) 0.97690(12) 0.22697(5) 0.0290(2) Uani 1 1 d . . . . .
H0AA H 0.365440 1.000781 0.187168 0.043 Uiso 1 1 calc GR . . . .
H0AB H 0.381640 1.041649 0.260762 0.043 Uiso 1 1 calc GR . . . .
H0AC H 0.319426 0.988712 0.221336 0.043 Uiso 1 1 calc GR . . . .
C00T C 0.07793(4) 0.70927(13) 0.07325(5) 0.0295(2) Uani 1 1 d . . . . .
H00T H 0.041077 0.716714 0.043333 0.035 Uiso 1 1 calc R . . . .
C00U C 0.09658(5) 0.80868(13) 0.12407(6) 0.0304(2) Uani 1 1 d . . . . .
H00U H 0.072158 0.883050 0.128061 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C008 1.2337(12) . ?
N002 C005 1.3668(12) . ?
N002 C00A 1.3828(12) . ?
N002 C00H 1.4704(12) . ?
N003 H003 0.8600 . ?
N003 C008 1.3533(12) . ?
N003 C00A 1.4073(12) . ?
N004 C00D 1.1504(13) . ?
C005 C006 1.3896(13) . ?
C005 C009 1.4744(13) . ?
C006 C007 1.4317(13) . ?
C006 C00D 1.4231(13) . ?
C007 C00A 1.3692(13) . ?
C007 C00F 1.4755(13) . ?
C008 C00B 1.4964(12) . ?
C009 C00C 1.3938(14) . ?
C009 C00K 1.3969(14) . ?
C00B C00E 1.3934(14) . ?
C00B C00J 1.3951(14) . ?
C00C H00C 0.9300 . ?
C00C C00L 1.3898(14) . ?
C00E H00E 0.9300 . ?
C00E C00O 1.3873(14) . ?
C00F C00I 1.3966(14) . ?
C00F C00N 1.3995(14) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.3853(15) . ?
C00G C00R 1.3830(16) . ?
C00H H00A 0.9700 . ?
C00H H00B 0.9700 . ?
C00H C0AA 1.5198(14) . ?
C00I H00I 0.9300 . ?
C00I C00M 1.3934(14) . ?
C00J H00J 0.9300 . ?
C00J C00U 1.3911(14) . ?
C00K H00K 0.9300 . ?
C00K C00R 1.3905(14) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.3812(17) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.3910(15) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.3869(16) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.3864(18) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C00T H00T 0.9300 . ?
C00T C00U 1.3835(17) . ?
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
C005 N002 C00A 109.03(8) . . ?
C005 N002 C00H 127.05(8) . . ?
C00A N002 C00H 123.78(8) . . ?
C008 N003 H003 119.0 . . ?
C008 N003 C00A 122.03(8) . . ?
C00A N003 H003 119.0 . . ?
N002 C005 C006 106.97(8) . . ?
N002 C005 C009 124.24(8) . . ?
C006 C005 C009 128.79(8) . . ?
C005 C006 C007 108.96(8) . . ?
C005 C006 C00D 124.56(9) . . ?
C00D C006 C007 125.86(9) . . ?
C006 C007 C00F 126.61(8) . . ?
C00A C007 C006 105.06(8) . . ?
C00A C007 C00F 128.31(9) . . ?
O001 C008 N003 121.21(8) . . ?
O001 C008 C00B 121.78(9) . . ?
N003 C008 C00B 117.00(8) . . ?
C00C C009 C005 119.56(9) . . ?
C00C C009 C00K 118.95(9) . . ?
C00K C009 C005 121.48(9) . . ?
N002 C00A N003 120.86(8) . . ?
C007 C00A N002 109.98(8) . . ?
C007 C00A N003 129.15(9) . . ?
C00E C00B C008 117.46(8) . . ?
C00E C00B C00J 119.61(9) . . ?
C00J C00B C008 122.79(9) . . ?
C009 C00C H00C 119.7 . . ?
C00L C00C C009 120.54(9) . . ?
C00L C00C H00C 119.7 . . ?
N004 C00D C006 177.93(12) . . ?
C00B C00E H00E 119.9 . . ?
C00O C00E C00B 120.29(10) . . ?
C00O C00E H00E 119.9 . . ?
C00I C00F C007 121.01(9) . . ?
C00I C00F C00N 119.01(9) . . ?
C00N C00F C007 119.96(9) . . ?
C00L C00G H00G 120.0 . . ?
C00R C00G H00G 120.0 . . ?
C00R C00G C00L 119.90(9) . . ?
N002 C00H H00A 109.1 . . ?
N002 C00H H00B 109.1 . . ?
N002 C00H C0AA 112.27(8) . . ?
H00A C00H H00B 107.9 . . ?
C0AA C00H H00A 109.1 . . ?
C0AA C00H H00B 109.1 . . ?
C00F C00I H00I 119.8 . . ?
C00M C00I C00F 120.34(10) . . ?
C00M C00I H00I 119.8 . . ?
C00B C00J H00J 120.2 . . ?
C00U C00J C00B 119.59(10) . . ?
C00U C00J H00J 120.2 . . ?
C009 C00K H00K 119.9 . . ?
C00R C00K C009 120.18(10) . . ?
C00R C00K H00K 119.9 . . ?
C00C C00L H00L 120.0 . . ?
C00G C00L C00C 120.04(10) . . ?
C00G C00L H00L 120.0 . . ?
C00I C00M H00M 119.9 . . ?
C00P C00M C00I 120.17(11) . . ?
C00P C00M H00M 119.9 . . ?
C00F C00N H00N 119.9 . . ?
C00Q C00N C00F 120.13(10) . . ?
C00Q C00N H00N 119.9 . . ?
C00E C00O H00O 120.0 . . ?
C00T C00O C00E 120.01(10) . . ?
C00T C00O H00O 120.0 . . ?
C00M C00P H00P 120.0 . . ?
C00M C00P C00Q 120.03(10) . . ?
C00Q C00P H00P 120.0 . . ?
C00N C00Q H00Q 119.8 . . ?
C00P C00Q C00N 120.30(11) . . ?
C00P C00Q H00Q 119.8 . . ?
C00G C00R C00K 120.36(10) . . ?
C00G C00R H00R 119.8 . . ?
C00K C00R H00R 119.8 . . ?
C00H C0AA H0AA 109.5 . . ?
C00H C0AA H0AB 109.5 . . ?
C00H C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C00O C00T H00T 120.0 . . ?
C00U C00T C00O 119.90(10) . . ?
C00U C00T H00T 120.0 . . ?
C00J C00U H00U 119.7 . . ?
C00T C00U C00J 120.58(10) . . ?
C00T C00U H00U 119.7 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.078 0.250 203.4 28.5 ?
2 0.000 0.078 0.750 203.4 28.5 ?
3 0.500 0.578 0.750 203.4 28.5 ?
4 0.500 0.422 0.250 203.4 28.5 ?

_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 1.288
_oxdiff_exptl_absorpt_empirical_full_min 0.598
