# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SB_NDICHL
_database_code_depnum_ccdc_archive 'CCDC 2176144'
loop_
_audit_author_name
_audit_author_address
'Dr. Sagar Biswas'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2022-05-31 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H3 F7 N2 O2'
_chemical_formula_sum            'C12 H3 F7 N2 O2'
_chemical_formula_weight         340.16
_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/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                   9.63780(10)
_cell_length_b                   13.17270(10)
_cell_length_c                   10.24790(10)
_cell_angle_alpha                90
_cell_angle_beta                 117.064(2)
_cell_angle_gamma                90
_cell_volume                     1158.57(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5997
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0020
_cell_measurement_theta_min      5.8900
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    1.906
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear brownish brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.159
_diffrn_reflns_theta_min         5.154
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00 111.00   0.50    0.20    --   41.33  26.00 100.00  168
  2  ω     70.00 165.00   0.50    0.42    --   96.67  77.00  30.00  190
  3  ω     75.00 164.00   0.50    0.42    --   96.67  59.00 -30.00  178
  4  ω     83.00 164.00   0.50    0.42    --   96.67  33.00-120.00  162
  5  ω     82.00 167.00   0.50    0.42    --   96.67  26.00 100.00  170
  6  ω    -34.00  24.00   0.50    0.20    --   41.33 -11.00 -30.00  116
  7  ω    -28.00  32.00   0.50    0.20    --   41.33 -26.00 -62.00  120
  8  ω    -25.00  48.00   0.50    0.20    --   41.33 -43.00 -60.00  146
  9  ω    -26.00  37.00   0.50    0.20    --   41.33 -32.00  60.00  126
 10  ω     18.00  80.00   0.50    0.20    --   41.33-104.00  30.00  124
 11  ω     30.00 109.00   0.50    0.42    --   96.67-117.00 150.00  158
 12  ω     28.00 105.00   0.50    0.42    --   96.67 -77.00 120.00  154
 13  ω     29.00  83.00   0.50    0.42    --   96.67 -68.00   0.00  108
 14  ω     29.00  68.00   0.50    0.42    --   96.67 -59.00 -90.00   78
 15  ω     29.00  68.00   0.50    0.42    --   96.67 -59.00-180.00   78
 16  ω     28.00 105.00   0.50    0.42    --   96.67 -77.00-180.00  154
 17  ω     41.00 100.00   0.50    0.20    --   41.33-138.00-180.00  118
 18  ω     30.00  55.00   0.50    0.42    --   96.67 -50.00 -30.00   50
 19  ω     30.00  57.00   0.50    0.42    --   96.67 -50.00-150.00   54
 20  ω     30.00  57.00   0.50    0.42    --   96.67 -50.00   0.00   54
 21  ω     30.00  57.00   0.50    0.42    --   96.67 -50.00  60.00   54
 22  ω     29.00  68.00   0.50    0.42    --   96.67 -59.00 120.00   78
 23  ω    105.00 170.00   0.50    0.42    --   96.67  96.00 -90.00  130
 24  ω     81.00 164.00   0.50    0.42    --   96.67 145.00 -60.00  166
 25  ω    100.00 162.00   0.50    0.42    --   96.67 117.00  90.00  124
 26  ω    -68.00 -14.00   0.50    0.42    --  -82.50  59.00-150.00  108
 27  ω    -57.00 -16.00   0.50    0.42    --  -82.50  50.00 -90.00   82
 28  ω    -47.00 -15.00   0.50    0.42    --  -82.50  42.00 -30.00   64
 29  ω    -47.00 -15.00   0.50    0.42    --  -82.50  42.00  30.00   64
 30  ω    -47.00 -15.00   0.50    0.42    --  -82.50  42.00  60.00   64
 31  ω    -47.00 -15.00   0.50    0.42    --  -82.50  42.00  90.00   64
 32  ω    -32.00  29.00   0.50    0.20    --  -41.33  26.00 100.00  122
 33  ω    -79.00   4.00   0.50    0.20    --  -41.33 104.00  90.00  166
 34  ω   -152.00 -68.00   0.50    0.42    --  -82.50 -26.00 -62.00  168
 35  ω   -111.00 -27.00   0.50    0.20    --  -41.33 -26.00 -62.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1895
_reflns_number_total             2104
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.196
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.0055(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2104
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0339
_refine_ls_restrained_S_all      1.052
_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)+(0.0517P)²+0.3264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0957
_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 Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4)
;
_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
F15 F 0.37483(11) 0.37524(8) 0.51299(11) 0.0483(3) Uani 1 1 d . . . . .
F16 F 0.27122(14) 0.46359(8) 0.31053(12) 0.0546(3) Uani 1 1 d . . . . .
F13 F 0.08740(13) 0.33149(8) 0.48291(11) 0.0507(3) Uani 1 1 d . . . . .
F14 F -0.01880(11) 0.42098(8) 0.28241(12) 0.0561(3) Uani 1 1 d . . . . .
O21 O 0.36943(14) 0.26754(9) 0.25050(13) 0.0457(3) Uani 1 1 d . . . . .
F17 F 0.22724(16) 0.49989(10) 0.62570(12) 0.0679(4) Uani 1 1 d . . . . .
O20 O 0.06501(13) 0.11565(9) 0.42617(15) 0.0485(3) Uani 1 1 d . . . . .
F19 F 0.13522(17) 0.58768(9) 0.43143(15) 0.0776(4) Uani 1 1 d . . . . .
N8 N 0.22023(14) 0.19515(10) 0.34444(14) 0.0360(3) Uani 1 1 d . . . . .
F18 F 0.38071(17) 0.57305(11) 0.5586(2) 0.0942(5) Uani 1 1 d . . . . .
C2 C 0.47433(17) 0.12041(11) 0.39435(15) 0.0329(3) Uani 1 1 d . . . . .
C6 C 0.55501(17) -0.03960(11) 0.53120(15) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.69590(17) -0.03477(12) 0.52010(16) 0.0337(3) Uani 1 1 d . . . . .
N23 N 0.6948(2) 0.25430(13) 0.2456(2) 0.0619(5) Uani 1 1 d . . . . .
C3 C 0.61354(17) 0.12247(12) 0.38487(16) 0.0350(3) Uani 1 1 d . . . . .
C4 C 0.72511(17) 0.04494(12) 0.45044(16) 0.0352(3) Uani 1 1 d . . . . .
H4 H 0.819414 0.048059 0.446279 0.042 Uiso 1 1 calc R U . . .
C1 C 0.35462(18) 0.20039(12) 0.32360(16) 0.0356(3) Uani 1 1 d . . . . .
C10 C 0.10517(18) 0.36193(12) 0.36538(17) 0.0376(4) Uani 1 1 d . . . . .
C7 C 0.18597(17) 0.11616(12) 0.41726(17) 0.0362(4) Uani 1 1 d . . . . .
C9 C 0.09997(18) 0.27207(12) 0.27099(17) 0.0387(4) Uani 1 1 d . . . . .
H9A H -0.001313 0.239931 0.235268 0.046 Uiso 1 1 calc R U . . .
H9B H 0.109772 0.296989 0.186491 0.046 Uiso 1 1 calc R U . . .
C11 C 0.24980(18) 0.43064(13) 0.42363(17) 0.0387(4) Uani 1 1 d . . . . .
C22 C 0.65207(19) 0.19994(13) 0.30650(19) 0.0417(4) Uani 1 1 d . . . . .
C12 C 0.2473(2) 0.52533(13) 0.5109(2) 0.0470(4) Uani 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
F15 C11 1.3487(18) . ?
F16 C11 1.3387(18) . ?
F13 C10 1.3521(18) . ?
F14 C10 1.3532(17) . ?
O21 C1 1.2088(19) . ?
F17 C12 1.319(2) . ?
O20 C7 1.2101(19) . ?
F19 C12 1.305(2) . ?
N8 C1 1.407(2) . ?
N8 C7 1.405(2) . ?
N8 C9 1.4639(19) . ?
F18 C12 1.310(2) . ?
C2 C6 1.411(2) 3_656 ?
C2 C3 1.389(2) . ?
C2 C1 1.485(2) . ?
C6 C6 1.416(3) 3_656 ?
C6 C5 1.415(2) . ?
C5 C4 1.369(2) . ?
C5 C7 1.481(2) 3_656 ?
N23 C22 1.143(2) . ?
C3 C4 1.412(2) . ?
C3 C22 1.448(2) . ?
C4 H4 0.9300 . ?
C10 C9 1.515(2) . ?
C10 C11 1.537(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C11 C12 1.542(2) . ?

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
C1 N8 C9 117.14(13) . . ?
C7 N8 C1 124.91(13) . . ?
C7 N8 C9 117.61(12) . . ?
C6 C2 C1 119.79(13) 3_656 . ?
C3 C2 C6 119.35(14) . 3_656 ?
C3 C2 C1 120.84(14) . . ?
C2 C6 C6 120.45(17) 3_656 3_656 ?
C2 C6 C5 120.88(14) 3_656 . ?
C5 C6 C6 118.66(17) . 3_656 ?
C6 C5 C7 120.62(14) . 3_656 ?
C4 C5 C6 120.60(14) . . ?
C4 C5 C7 118.78(14) . 3_656 ?
C2 C3 C4 120.23(14) . . ?
C2 C3 C22 123.53(14) . . ?
C4 C3 C22 116.23(13) . . ?
C5 C4 C3 120.68(14) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
O21 C1 N8 120.43(14) . . ?
O21 C1 C2 122.48(14) . . ?
N8 C1 C2 117.09(13) . . ?
F13 C10 F14 107.26(12) . . ?
F13 C10 C9 110.87(13) . . ?
F13 C10 C11 106.78(13) . . ?
F14 C10 C9 106.54(12) . . ?
F14 C10 C11 106.92(13) . . ?
C9 C10 C11 117.96(13) . . ?
O20 C7 N8 120.78(14) . . ?
O20 C7 C5 122.71(15) . 3_656 ?
N8 C7 C5 116.51(13) . 3_656 ?
N8 C9 C10 115.09(12) . . ?
N8 C9 H9A 108.5 . . ?
N8 C9 H9B 108.5 . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
F15 C11 C10 108.51(13) . . ?
F15 C11 C12 106.79(13) . . ?
F16 C11 F15 108.74(12) . . ?
F16 C11 C10 108.94(13) . . ?
F16 C11 C12 106.81(14) . . ?
C10 C11 C12 116.81(13) . . ?
N23 C22 C3 172.70(18) . . ?
F17 C12 C11 111.05(14) . . ?
F19 C12 F17 107.52(15) . . ?
F19 C12 F18 108.90(17) . . ?
F19 C12 C11 111.95(15) . . ?
F18 C12 F17 107.87(17) . . ?
F18 C12 C11 109.44(14) . . ?

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
F15 C11 C12 F17 -63.51(17) . . . . ?
F15 C11 C12 F19 176.30(14) . . . . ?
F15 C11 C12 F18 55.47(19) . . . . ?
F16 C11 C12 F17 -179.73(14) . . . . ?
F16 C11 C12 F19 60.09(18) . . . . ?
F16 C11 C12 F18 -60.75(19) . . . . ?
F13 C10 C9 N8 -60.02(18) . . . . ?
F13 C10 C11 F15 62.39(15) . . . . ?
F13 C10 C11 F16 -179.38(12) . . . . ?
F13 C10 C11 C12 -58.31(17) . . . . ?
F14 C10 C9 N8 -176.41(13) . . . . ?
F14 C10 C11 F15 176.95(11) . . . . ?
F14 C10 C11 F16 -64.82(16) . . . . ?
F14 C10 C11 C12 56.26(17) . . . . ?
C2 C6 C5 C4 -178.59(13) 3_656 . . . ?
C2 C6 C5 C7 1.8(2) 3_656 . . 3_656 ?
C2 C3 C4 C5 2.1(2) . . . . ?
C6 C2 C3 C4 -0.6(2) 3_656 . . . ?
C6 C2 C3 C22 177.69(13) 3_656 . . . ?
C6 C2 C1 O21 -175.08(14) 3_656 . . . ?
C6 C2 C1 N8 4.7(2) 3_656 . . . ?
C6 C6 C5 C4 0.0(2) 3_656 . . . ?
C6 C6 C5 C7 -179.57(15) 3_656 . . 3_656 ?
C6 C5 C4 C3 -1.7(2) . . . . ?
C3 C2 C1 O21 3.1(2) . . . . ?
C3 C2 C1 N8 -177.10(13) . . . . ?
C1 N8 C7 O20 -177.45(14) . . . . ?
C1 N8 C7 C5 2.0(2) . . . 3_656 ?
C1 N8 C9 C10 -97.11(16) . . . . ?
C1 C2 C3 C4 -178.87(13) . . . . ?
C1 C2 C3 C22 -0.5(2) . . . . ?
C10 C11 C12 F17 58.08(19) . . . . ?
C10 C11 C12 F19 -62.1(2) . . . . ?
C10 C11 C12 F18 177.06(15) . . . . ?
C7 N8 C1 O21 174.69(14) . . . . ?
C7 N8 C1 C2 -5.1(2) . . . . ?
C7 N8 C9 C10 89.32(17) . . . . ?
C7 C5 C4 C3 177.87(13) 3_656 . . . ?
C9 N8 C1 O21 1.6(2) . . . . ?
C9 N8 C1 C2 -178.13(12) . . . . ?
C9 N8 C7 O20 -4.4(2) . . . . ?
C9 N8 C7 C5 175.01(12) . . . 3_656 ?
C9 C10 C11 F15 -63.16(17) . . . . ?
C9 C10 C11 F16 55.07(18) . . . . ?
C9 C10 C11 C12 176.15(13) . . . . ?
C11 C10 C9 N8 63.50(19) . . . . ?
C22 C3 C4 C5 -176.39(14) . . . . ?

_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
;
####################################################################### 
# 
# 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_trial1
_database_code_depnum_ccdc_archive 'CCDC 2241411'
loop_
_audit_author_name
_audit_author_address
'Ratheesh Vijayaraghavan'
;Indian Institute of Science Education and Research Kolkata
India
;
_audit_update_record             
;
2023-02-13 deposited with the CCDC.	2024-03-01 downloaded from the CCDC.
;
_audit_creation_date             2022-07-30
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32.01 H34 N4 O4'
_chemical_formula_sum            'C32.01 H34 N4 O4'
_chemical_formula_weight         538.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.3597(6)
_cell_length_b                   8.2900(8)
_cell_length_c                   15.7629(8)
_cell_angle_alpha                99.995(6)
_cell_angle_beta                 93.825(7)
_cell_angle_gamma                95.201(8)
_cell_volume                     684.48(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3749
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      68.0810
_cell_measurement_theta_min      2.8580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             286
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6583
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.503
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     26.00 107.00   0.50    0.91    --   40.96  38.00 -30.00  162
  2  ω     99.00 164.00   0.50    3.64    --   96.67 117.00  30.00  130
  3  ω    128.00 157.00   0.50    3.64    --   96.67 145.00 120.00   58
  4  ω     99.00 164.00   0.50    3.64    --   96.67 117.00 150.00  130
  5  ω    100.00 164.00   0.50    3.64    --   96.67 117.00 120.00  128
  6  ω     80.00 163.00   0.50    3.64    --   96.67  42.00   0.00  166
  7  ω    120.00 163.00   0.50    3.64    --   96.67 145.00-120.00   86
  8  ω    105.00 168.00   0.50    3.64    --   96.67 103.00-168.00  126
  9  ω     93.00 119.00   0.50    3.64    --   96.67 145.00-120.00   52
 10  ω     70.00 165.00   0.50    3.64    --   96.67  77.00-120.00  190
 11  ω     80.00 163.00   0.50    3.64    --   96.67  42.00 -60.00  166
 12  ω     83.00 154.00   0.50    3.64    --   96.67  33.00-180.00  142
 13  ω     75.00 164.00   0.50    3.64    --   96.67  59.00  30.00  178
 14  ω     82.00 167.00   0.50    3.64    --   96.67  25.00 120.00  170
 15  ω     44.00 127.00   0.50    3.64    --   96.67-145.00   0.00  166
 16  ω     42.00  68.00   0.50    3.64    --   96.67 -59.00-150.00   52
 17  ω     27.00 127.00   0.50    3.64    --   96.67 -87.00-180.00  200
 18  ω     41.00 100.00   0.50    0.91    --   40.96-138.00-180.00  118
 19  ω     30.00 109.00   0.50    3.64    --   96.67-117.00-150.00  158
 20  ω     30.00 109.00   0.50    3.64    --   96.67-117.00-180.00  158
 21  ω     29.00  68.00   0.50    3.64    --   96.67 -59.00-180.00   78
 22  ω     30.00 109.00   0.50    3.64    --   96.67-117.00   0.00  158
 23  ω     30.00 109.00   0.50    3.64    --   96.67-117.00  90.00  158
 24  ω     30.00  57.00   0.50    3.64    --   96.67 -50.00  60.00   54
 25  ω     29.00  83.00   0.50    3.64    --   96.67 -68.00  90.00  108
 26  ω     29.00  68.00   0.50    3.64    --   96.67 -59.00  60.00   78
 27  ω     30.00  57.00   0.50    3.64    --   96.67 -50.00 120.00   54
 28  ω     25.00 107.00   0.50    3.64    --   96.67-103.00  90.00  164
 29  ω     14.00  79.00   0.50    0.91    --   40.96-103.00  90.00  130
 30  ω    -24.00  35.00   0.50    0.91    --  -40.96  12.00 120.00  118
 31  ω    -25.00  43.00   0.50    0.91    --   40.96 -38.00 -30.00  136
 32  ω    -26.00  64.00   0.50    0.91    --   40.96 -64.00 -90.00  180
 33  ω    -34.00  24.00   0.50    0.91    --   40.96 -12.00 -90.00  116
 34  ω    -57.00  26.00   0.50    0.91    --  -40.96  50.00-180.00  166
 35  ω    -47.00 -15.00   0.50    3.64    --  -82.50  42.00-150.00   64
 36  ω    -47.00 -15.00   0.50    3.64    --  -82.50  42.00-180.00   64
 37  ω    -47.00 -15.00   0.50    3.64    --  -82.50  42.00-120.00   64
 38  ω    -68.00  28.00   0.50    0.91    --  -40.96  77.00 -60.00  192
 39  ω    -47.00 -15.00   0.50    3.64    --  -82.50  42.00   0.00   64
 40  ω    -47.00 -15.00   0.50    3.64    --  -82.50  42.00 150.00   64
 41  ω   -108.00 -18.00   0.50    0.91    --  -40.96 -64.00  30.00  180
 42  ω    -82.00 -11.00   0.50    3.64    --  -82.50 103.00-168.00  142
 43  ω    -79.00   8.00   0.50    0.91    --  -40.96 103.00-168.00  174
 44  ω   -154.00 -83.00   0.50    3.64    --  -82.50-103.00  90.00  142
 45  ω   -156.00 -58.00   0.50    3.64    --  -82.50 -17.00  30.00  196
 46  ω   -157.00 -83.00   0.50    3.64    --  -82.50 -96.00-150.00  148
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0234871000
_diffrn_orient_matrix_UB_12      -0.0979391000
_diffrn_orient_matrix_UB_13      0.0742432000
_diffrn_orient_matrix_UB_21      0.1102874000
_diffrn_orient_matrix_UB_22      -0.1373516000
_diffrn_orient_matrix_UB_23      -0.0604068000
_diffrn_orient_matrix_UB_31      0.2667982000
_diffrn_orient_matrix_UB_32      0.0868268000
_diffrn_orient_matrix_UB_33      0.0275241000
_diffrn_oxdiff_digest_frames     
;
0104a20f3bac7ead4f04cb9157d3d29a6f059285034
;
_diffrn_oxdiff_digest_hkl        
;
01c8ab07175da979d94a0037217bfd2dd7eba0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2030
_reflns_number_total             2443
_reflns_odcompleteness_completeness 98.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (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         0.647
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.456
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      1.456
_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          0.3060
_refine_ls_wR_factor_ref         0.3220
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H00J,H00K} of C00G, {H00L,H00M} of C00H
 At 1.5 times of:
  All C(H,H,H) groups, {H4A,H4B} of C4, {H00A,H00C} of C00D, All C(H,H,H,H,H,
  H) groups
2. Others
 Fixed Sof: H00G(0.5) H00H(0.5) H00I(0.5) H00D(0.5) H00E(0.5) H00F(0.5)
 C2(0.5) H2(0.5) C29(0.5) H29(0.5)
3.a Ternary CH refined with riding coordinates:
 C2(H2), C29(H29)
3.b Secondary CH2 refined with riding coordinates:
 C00G(H00J,H00K), C00H(H00L,H00M)
3.c Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00K(H00Q)
3.d Idealised Me refined as rotating group:
 C00E(H00G,H00H,H00I), C00E(H00D,H00E,H00F), C00J(H00N,H00O,H00P)
;
_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
O001 O -0.0074(3) 0.1353(2) 0.31769(12) 0.0554(6) Uani 1 1 d . . . . .
O002 O 0.7119(4) 0.4548(2) 0.42821(12) 0.0547(6) Uani 1 1 d . . . . .
N003 N 0.3607(4) 0.2909(2) 0.36780(12) 0.0474(6) Uani 1 1 d . . . . .
N004 N 1.3236(5) 0.2001(3) 0.68197(16) 0.0622(7) Uani 1 1 d . . . . .
C005 C 0.1861(5) 0.1527(3) 0.36315(16) 0.0480(7) Uani 1 1 d . . . . .
C006 C 1.1313(5) 0.1593(3) 0.64534(16) 0.0497(7) Uani 1 1 d . . . . .
C007 C 0.7472(5) -0.0268(3) 0.58379(15) 0.0465(7) Uani 1 1 d . . . . .
C008 C 0.5743(5) 0.3285(3) 0.42465(15) 0.0475(7) Uani 1 1 d . . . . .
C009 C 0.9005(5) 0.1199(3) 0.59004(15) 0.0481(7) Uani 1 1 d . . . . .
C00A C 0.6286(5) 0.2057(3) 0.48100(15) 0.0464(7) Uani 1 1 d . . . . .
C00B C 0.8392(5) 0.2380(3) 0.53810(15) 0.0470(7) Uani 1 1 d . . . . .
H00B H 0.943853 0.338593 0.543058 0.056 Uiso 1 1 calc R . . . .
C00C C 0.4689(5) 0.0586(3) 0.47402(15) 0.0463(7) Uani 1 1 d . . . . .
C00D C 0.3075(6) 0.4036(3) 0.30643(16) 0.0509(7) Uani 1 1 d . . . . .
H00A H 0.134(7) 0.424(5) 0.306(3) 0.076 Uiso 1 1 d R . . A 2
H00C H 0.399(7) 0.510(5) 0.327(3) 0.076 Uiso 1 1 d R . . B 2
C00E C 0.5605(7) 0.1418(4) 0.10561(19) 0.0748(9) Uani 1 1 d . . . . .
H00G H 0.710029 0.082004 0.101182 0.112 Uiso 0.5 1 calc GR . P C 1
H00H H 0.571984 0.227183 0.069744 0.112 Uiso 0.5 1 calc GR . P C 1
H00I H 0.409957 0.064823 0.085542 0.112 Uiso 0.5 1 calc GR . P C 1
H00D H 0.465641 0.118220 0.048743 0.112 Uiso 0.5 1 calc GR . P D -1
H00E H 0.639740 0.044046 0.115712 0.112 Uiso 0.5 1 calc GR . P D -1
H00F H 0.690459 0.233733 0.107514 0.112 Uiso 0.5 1 calc GR . P D -1
C00G C 0.1509(7) 0.5640(5) 0.1559(2) 0.0815(10) Uani 1 1 d . . . . .
H00J H 0.117048 0.618482 0.214391 0.098 Uiso 1 1 calc R . . . .
H00K H 0.005787 0.481980 0.132773 0.098 Uiso 1 1 calc R . . . .
C00H C 0.1754(8) 0.6928(6) 0.0976(3) 0.0926(12) Uani 1 1 d . . . . .
H00L H 0.327775 0.769588 0.118919 0.111 Uiso 1 1 calc R . . . .
H00M H 0.201350 0.636169 0.038624 0.111 Uiso 1 1 calc R . . . .
C00J C -0.0396(9) 0.7897(8) 0.0917(3) 0.1134(16) Uani 1 1 d . . . . .
H00N H 0.004083 0.879791 0.060798 0.170 Uiso 1 1 calc GR . . . .
H00O H -0.081415 0.835220 0.150040 0.170 Uiso 1 1 calc GR . . . .
H00P H -0.184696 0.718587 0.060429 0.170 Uiso 1 1 calc GR . . . .
C00K C 0.5438(16) 0.2231(7) 0.2012(3) 0.056(3) Uani 0.57(2) 1 d . . . E 1
H00Q H 0.607327 0.168649 0.245087 0.067 Uiso 1 1 calc R . . E 1
C2 C 0.4489(17) 0.3599(8) 0.2249(4) 0.0596(15) Uani 0.5 1 d . . P E 1
H2 H 0.611663 0.424791 0.249823 0.071 Uiso 0.5 1 calc R . P E 1
C29 C 0.3179(11) 0.3248(7) 0.2093(3) 0.0414(12) Uani 0.5 1 d . . P E -1
H29 H 0.132949 0.304048 0.192571 0.050 Uiso 0.5 1 calc R . P E -1
C1 C 0.377(2) 0.1888(8) 0.1775(5) 0.056(3) Uani 0.43(2) 1 d . . . E -1
C4 C 0.3781(8) 0.4788(4) 0.1623(2) 0.0750(10) Uani 1 1 d . . . . .
H4A H 0.433(9) 0.441(6) 0.107(4) 0.113 Uiso 1 1 d R . . F 2
H4B H 0.532(10) 0.554(7) 0.195(4) 0.113 Uiso 1 1 d R . . G 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 C005 1.203(3) . ?
O002 C008 1.215(3) . ?
N003 C005 1.401(3) . ?
N003 C008 1.383(3) . ?
N003 C00D 1.489(3) . ?
N004 C006 1.140(3) . ?
C005 C007 1.499(3) 2_656 ?
C006 C009 1.442(4) . ?
C007 C009 1.390(4) . ?
C007 C00C 1.401(4) 2_656 ?
C008 C00A 1.497(4) . ?
C009 C00B 1.427(4) . ?
C00A C00B 1.372(4) . ?
C00A C00C 1.408(4) . ?
C00C C00C 1.423(5) 2_656 ?
C00D C2 1.541(7) . ?
C00D C29 1.564(6) . ?
C00E C00K 1.552(6) . ?
C00E C1 1.571(7) . ?
C00G C00H 1.528(4) . ?
C00G C4 1.469(5) . ?
C00H C00J 1.470(7) . ?
C00K C2 1.291(8) . ?
C00K C29 1.537(8) . ?
C00K C1 0.944(8) . ?
C2 C29 0.744(7) . ?
C2 C1 1.488(11) . ?
C2 C4 1.564(7) . ?
C29 C1 1.230(8) . ?
C29 C4 1.602(6) . ?

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 N003 C00D 116.4(2) . . ?
C008 N003 C005 124.8(2) . . ?
C008 N003 C00D 118.9(2) . . ?
O001 C005 N003 121.2(2) . . ?
O001 C005 C007 121.7(2) . 2_656 ?
N003 C005 C007 117.1(2) . 2_656 ?
N004 C006 C009 172.1(2) . . ?
C009 C007 C005 120.7(3) . 2_656 ?
C009 C007 C00C 119.6(2) . 2_656 ?
C00C C007 C005 119.8(2) 2_656 2_656 ?
O002 C008 N003 121.5(2) . . ?
O002 C008 C00A 121.7(2) . . ?
N003 C008 C00A 116.8(2) . . ?
C007 C009 C006 123.0(2) . . ?
C007 C009 C00B 120.5(3) . . ?
C00B C009 C006 116.4(2) . . ?
C00B C00A C008 118.7(2) . . ?
C00B C00A C00C 120.9(2) . . ?
C00C C00A C008 120.5(3) . . ?
C00A C00B C009 119.7(2) . . ?
C007 C00C C00A 120.7(3) 2_656 . ?
C007 C00C C00C 120.2(3) 2_656 2_656 ?
C00A C00C C00C 119.1(3) . 2_656 ?
N003 C00D C2 110.0(3) . . ?
N003 C00D C29 114.0(3) . . ?
C2 C00D C29 27.7(3) . . ?
C00K C00E C1 35.2(3) . . ?
C4 C00G C00H 112.4(3) . . ?
C00J C00H C00G 115.5(3) . . ?
C2 C00K C00E 124.2(5) . . ?
C2 C00K C29 28.9(3) . . ?
C29 C00K C00E 110.5(5) . . ?
C1 C00K C00E 73.5(5) . . ?
C1 C00K C2 81.9(7) . . ?
C1 C00K C29 53.2(5) . . ?
C00D C2 C4 107.3(4) . . ?
C00K C2 C00D 125.6(5) . . ?
C00K C2 C1 38.9(3) . . ?
C00K C2 C4 124.1(5) . . ?
C29 C2 C00D 77.8(7) . . ?
C29 C2 C00K 94.2(9) . . ?
C29 C2 C1 55.5(8) . . ?
C29 C2 C4 79.3(8) . . ?
C1 C2 C00D 113.3(5) . . ?
C1 C2 C4 107.2(6) . . ?
C00D C29 C4 104.4(4) . . ?
C00K C29 C00D 108.8(4) . . ?
C00K C29 C4 107.1(4) . . ?
C2 C29 C00D 74.4(7) . . ?
C2 C29 C00K 56.9(7) . . ?
C2 C29 C1 94.6(10) . . ?
C2 C29 C4 73.6(7) . . ?
C1 C29 C00D 129.5(5) . . ?
C1 C29 C00K 37.9(4) . . ?
C1 C29 C4 119.8(4) . . ?
C00K C1 C00E 71.3(6) . . ?
C00K C1 C2 59.2(6) . . ?
C00K C1 C29 89.0(7) . . ?
C2 C1 C00E 110.6(6) . . ?
C29 C1 C00E 129.6(5) . . ?
C29 C1 C2 29.9(3) . . ?
C00G C4 C2 129.1(4) . . ?
C00G C4 C29 108.8(3) . . ?
C2 C4 C29 27.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.364
_oxdiff_exptl_absorpt_empirical_full_min 0.446
