# 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_20220303d
_database_code_depnum_ccdc_archive 'CCDC 2246243'
loop_
_audit_author_name
_audit_author_address
'Ming-de Li'
;Shantou University
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MTQ
_chemical_formula_moiety         'C12 H4 N4, C15 H12'
_chemical_formula_sum            'C27 H16 N4'
_chemical_formula_weight         396.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
_chemical_oxdiff_usercomment     'C H N'
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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   11.1900(5)
_cell_length_b                   13.4371(5)
_cell_length_c                   7.0568(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.472(3)
_cell_angle_gamma                90
_cell_volume                     1049.49(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1065
_cell_measurement_temperature    299.82(10)
_cell_measurement_theta_max      67.4810
_cell_measurement_theta_min      5.1830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             412
_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  0.0153
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2115
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        59.971
_diffrn_reflns_theta_max         59.971
_diffrn_reflns_theta_min         5.177
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.82(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   8.00   0.50    1.00    --    0.00 -37.00 -60.00   54
  2  ω    -89.00 -34.00   0.50    1.00    --    0.00 -37.00 -60.00  110
  3  ω    -17.00  17.00   0.50    1.00    --    0.00  37.00-180.00   68
  4  ω     54.00  80.00   0.50    1.00    --    0.00  37.00-180.00   52
  5  ω     79.00 134.00   0.50    4.01    --   89.30  61.00 120.00  110
  6  ω      3.00 108.00   0.50    4.01    --   89.30 -82.00-180.00  210
  7  ω     50.00 103.00   0.50    4.01    --   89.30 -61.00  30.00  106
  8  ω    140.00 177.00   0.50    4.01    --   89.30  61.00 120.00   74
  9  ω      6.00 119.00   0.50    4.01    --   89.30 -77.00 -30.00  226
 10  ω     82.00 118.00   0.50    4.01    --   89.30  30.00-180.00   72
 11  ω     97.00 158.00   0.50    4.01    --   89.30  45.00  30.00  122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0662679000
_diffrn_orient_matrix_UB_12      0.0987059000
_diffrn_orient_matrix_UB_13      -0.0544271000
_diffrn_orient_matrix_UB_21      0.1222603000
_diffrn_orient_matrix_UB_22      0.0523938000
_diffrn_orient_matrix_UB_23      -0.0011183000
_diffrn_orient_matrix_UB_31      -0.0049967000
_diffrn_orient_matrix_UB_32      -0.0253071000
_diffrn_orient_matrix_UB_33      -0.2141145000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                673
_reflns_number_total             813
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0023(12)
_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   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         813
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0609
_refine_ls_restrained_S_all      1.398
_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)+(0.0994P)²+0.5098P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.1970
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C6 \\sim C4: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 2A
3. Others
 Fixed Sof: H4(0.25) C18(0.25) H18a(0.25) H18b(0.25) H18c(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C4(H4), C13(H13), C14(H14)
4.b Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c)
;
_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
C001 C 0.3728(3) 0.500000 0.9581(4) 0.0703(9) Uani 1 2 d S T P . .
C002 C 0.2495(3) 0.500000 0.9162(5) 0.0774(10) Uani 1 2 d S T P . .
C003 C 0.4399(2) 0.59161(15) 0.9802(3) 0.0763(8) Uani 1 1 d . . . . .
H003 H 0.398652 0.651894 0.966506 0.092 Uiso 1 1 calc R U . . .
C004 C 0.1808(2) 0.4100(2) 0.8929(4) 0.0911(9) Uani 1 1 d . . . . .
N005 N 0.1262(3) 0.3382(2) 0.8746(4) 0.1269(12) Uani 1 1 d . . . . .
C3 C 0.3934(3) 0.4466(3) 0.4591(3) 0.1115(11) Uani 1 1 d . U . . .
C007 C 0.500000 0.3945(4) 0.500000 0.1148(14) Uani 1 2 d S TU P . .
H007 H 0.500001 0.325284 0.500003 0.8(4) Uiso 0.25 1 calc R . P A -2
C1 C 0.1770(4) 0.4494(4) 0.3772(5) 0.1731(19) Uani 1 1 d . U . . .
H1 H 0.103787 0.415864 0.350321 0.208 Uiso 1 1 calc R U . . .
C0AA C 0.5378(13) 0.2992(6) 0.484(4) 0.116(8) Uani 0.25 1 d . . P B -1
H0AA H 0.487871 0.255193 0.545476 0.174 Uiso 0.25 1 calc R U P B -1
H0AB H 0.620220 0.293145 0.544140 0.174 Uiso 0.25 1 calc R U P B -1
H0AC H 0.532105 0.281842 0.350961 0.174 Uiso 0.25 1 calc R U P B -1
C2 C 0.2811(4) 0.3957(4) 0.4153(5) 0.1592(16) Uani 1 1 d . U . . .
H2 H 0.278872 0.326519 0.412812 0.191 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C001 C002 1.368(5) . ?
C001 C003 1.438(3) 6_565 ?
C001 C003 1.438(3) . ?
C002 C004 1.429(3) 6_565 ?
C002 C004 1.429(3) . ?
C003 C003 1.334(5) 2_657 ?
C003 H003 0.9300 . ?
C004 N005 1.139(3) . ?
C3 C3 1.434(7) 6_565 ?
C3 C007 1.377(4) . ?
C3 C2 1.424(5) . ?
C007 H007 0.9300 . ?
C007 C0AA 1.359(11) . ?
C1 C1 1.359(11) 6_565 ?
C1 H1 0.9300 . ?
C1 C2 1.364(6) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C2 H2 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
C002 C001 C003 121.15(15) . . ?
C002 C001 C003 121.15(15) . 6_565 ?
C003 C001 C003 117.7(3) . 6_565 ?
C001 C002 C004 122.22(16) . 6_565 ?
C001 C002 C004 122.22(15) . . ?
C004 C002 C004 115.6(3) 6_565 . ?
C001 C003 H003 119.4 . . ?
C003 C003 C001 121.15(15) 2_657 . ?
C003 C003 H003 119.4 2_657 . ?
N005 C004 C002 179.9(4) . . ?
C007 C3 C3 120.6(3) . 6_565 ?
C007 C3 C2 120.7(4) . . ?
C2 C3 C3 118.7(3) . 6_565 ?
C3 C007 C3 118.8(5) . 2_656 ?
C3 C007 H007 120.6 . . ?
C3 C007 H007 120.6 2_656 . ?
C0AA C007 C3 137.1(7) . . ?
C0AA C007 C3 103.1(6) . 2_656 ?
C1 C1 H1 119.0 6_565 . ?
C1 C1 C2 122.0(3) 6_565 . ?
C2 C1 H1 119.0 . . ?
C007 C0AA H0AA 109.5 . . ?
C007 C0AA H0AB 109.5 . . ?
C007 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C3 C2 H2 120.4 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C002 C001 C003 C003 -179.6(3) . . . 2_657 ?
C003 C001 C002 C004 179.8(2) . . . . ?
C003 C001 C002 C004 -0.3(5) . . . 6_565 ?
C003 C001 C002 C004 -179.8(2) 6_565 . . 6_565 ?
C003 C001 C002 C004 0.3(5) 6_565 . . . ?
C003 C001 C003 C003 -0.1(5) 6_565 . . 2_657 ?
C3 C3 C007 C3 -0.002(0) 6_565 . . 2_656 ?
C3 C3 C007 C0AA -166.6(16) 6_565 . . . ?
C3 C3 C2 C1 -0.8(4) 6_565 . . . ?
C007 C3 C2 C1 179.4(2) . . . . ?
C1 C1 C2 C3 0.8(4) 6_565 . . . ?
C2 C3 C007 C3 179.8(3) . . . 2_656 ?
C2 C3 C007 C0AA 13.2(17) . . . . ?

_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 1.695
_oxdiff_exptl_absorpt_empirical_full_min 0.821
####################################################################### 
# 
# 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_20211030d
_database_code_depnum_ccdc_archive 'CCDC 2246244'
loop_
_audit_author_name
_audit_author_address
'Ming-de Li'
;Shantou University
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DTQ
_chemical_formula_moiety         'C12 H4 N4, C16 H14'
_chemical_formula_sum            'C28 H18 N4'
_chemical_formula_weight         410.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N '
_chemical_oxdiff_usercomment     'C H N'
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'

_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                   6.7935(3)
_cell_length_b                   8.9755(4)
_cell_length_c                   17.3317(7)
_cell_angle_alpha                102.064(4)
_cell_angle_beta                 90.087(3)
_cell_angle_gamma                96.951(4)
_cell_volume                     1025.47(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.6390
_cell_measurement_theta_min      6.1860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_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  0.0186
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8546
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.906
_diffrn_reflns_theta_min         5.078
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -45.00   0.50    0.50    --    0.00 -37.00 -60.00   86
  2  ω    -17.00  19.00   0.50    0.50    --    0.00 -37.00 -60.00   72
  3  ω     57.00  89.00   0.50    0.50    --    0.00  19.00 -60.00   64
  4  ω    -19.00  43.00   0.50    0.50    --    0.00  19.00 -60.00  124
  5  ω      0.00  36.00   0.50    1.26    --   89.30 -61.00-180.00   72
  6  ω     40.00 114.00   0.50    1.26    --   89.30 -61.00-180.00  148
  7  ω      2.00  83.00   0.50    1.26    --   89.30 -61.00  60.00  162
  8  ω     70.00 122.00   0.50    1.26    --   89.30 -82.00 -30.00  104
  9  ω     52.00 108.00   0.50    1.26    --   89.30 -61.00 -90.00  112
 10  ω      9.00  48.00   0.50    1.26    --   89.30 -82.00 -30.00   78
 11  ω     40.00 104.00   0.50    1.26    --   89.30 -30.00  30.00  128
 12  ω     18.00 107.00   0.50    1.26    --   89.30 -82.00-180.00  178
 13  ω     69.00 178.00   0.50    1.26    --   89.30  45.00  30.00  218
 14  ω      9.00  46.00   0.50    1.26    --   89.30 -61.00 -90.00   74
 15  ω    111.00 179.00   0.50    1.26    --   89.30  45.00   0.00  136
 16  ω     32.00  68.00   0.50    1.26    --   89.30 -82.00  60.00   72
 17  ω     82.00 115.00   0.50    1.26    --   89.30 -82.00  60.00   66
 18  ω    114.00 177.00   0.50    1.26    --   89.30  30.00 120.00  126
 19  ω     70.00  96.00   0.50    1.26    --   89.30  45.00   0.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0036423000
_diffrn_orient_matrix_UB_12      -0.1077332000
_diffrn_orient_matrix_UB_13      -0.0816783000
_diffrn_orient_matrix_UB_21      -0.0168510000
_diffrn_orient_matrix_UB_22      0.1361575000
_diffrn_orient_matrix_UB_23      -0.0399496000
_diffrn_orient_matrix_UB_31      0.2278843000
_diffrn_orient_matrix_UB_32      0.0337992000
_diffrn_orient_matrix_UB_33      0.0008704000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3510
_reflns_number_total             3769
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_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     291
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0670P)²+0.2567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C006(H006), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F)
;
_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
N001 N 0.82793(15) 0.75208(11) 0.16532(6) 0.0253(2) Uani 1 1 d . . . . .
N002 N 0.84324(15) 0.32080(11) -0.00482(6) 0.0255(2) Uani 1 1 d . . . . .
N003 N 0.85718(15) 0.28646(11) 0.53448(6) 0.0265(2) Uani 1 1 d . . . . .
N004 N 0.81012(15) -0.15022(11) 0.36203(6) 0.0255(2) Uani 1 1 d . . . . .
C005 C 0.87129(15) 0.46699(12) 0.28424(6) 0.0170(2) Uani 1 1 d . . . . .
H005 H 0.876773 0.573392 0.295770 0.020 Uiso 1 1 calc R U . . .
C006 C 0.87186(15) 0.39109(12) 0.34354(6) 0.0169(2) Uani 1 1 d . . . . .
H006 H 0.880466 0.446039 0.395499 0.020 Uiso 1 1 calc R U . . .
C007 C 0.84260(16) 0.62298(12) 0.15506(6) 0.0189(2) Uani 1 1 d . . . . .
C008 C 0.34695(15) 0.13448(12) 0.29680(6) 0.0171(2) Uani 1 1 d . . . . .
C009 C 0.82969(16) -0.01849(12) 0.37327(6) 0.0191(2) Uani 1 1 d . . . . .
C00A C 0.85413(16) 0.22433(12) 0.46942(6) 0.0194(2) Uani 1 1 d . . . . .
C00B C 0.34068(15) 0.15448(12) 0.15908(6) 0.0180(2) Uani 1 1 d . . . . .
C00C C 0.85475(15) 0.46094(12) 0.14169(6) 0.0176(2) Uani 1 1 d . . . . .
C00D C 0.85928(15) 0.22516(12) 0.32762(6) 0.0166(2) Uani 1 1 d . . . . .
C00E C 0.34138(15) 0.06308(12) 0.21603(6) 0.0180(2) Uani 1 1 d . . . . .
C00F C 0.84967(15) 0.14660(12) 0.38801(6) 0.0174(2) Uani 1 1 d . . . . .
C00G C 0.35799(15) 0.29944(12) 0.32103(6) 0.0171(2) Uani 1 1 d . . . . .
C00H C 0.85543(15) 0.14339(12) 0.24608(6) 0.0174(2) Uani 1 1 d . . . . .
H00H H 0.850306 0.037012 0.234491 0.021 Uiso 1 1 calc R U . . .
C00I C 0.34092(15) 0.04657(12) 0.35714(7) 0.0196(2) Uani 1 1 d . . . . .
H00I H 0.335516 -0.059649 0.342580 0.023 Uiso 1 1 calc R U . . .
C00J C 0.84902(16) 0.38208(12) 0.06036(6) 0.0189(2) Uani 1 1 d . . . . .
C00K C 0.36632(15) 0.39129(12) 0.26402(7) 0.0184(2) Uani 1 1 d . . . . .
C00L C 0.86223(15) 0.38471(12) 0.20264(6) 0.0167(2) Uani 1 1 d . . . . .
C00M C 0.35987(15) 0.36493(12) 0.40402(6) 0.0203(2) Uani 1 1 d . . . . .
H00M H 0.366631 0.470910 0.420684 0.024 Uiso 1 1 calc R U . . .
C00N C 0.85918(15) 0.21962(12) 0.18697(6) 0.0178(2) Uani 1 1 d . . . . .
H00N H 0.859830 0.165256 0.135050 0.021 Uiso 1 1 calc R U . . .
C00O C 0.35586(16) 0.40716(13) 0.12282(7) 0.0213(2) Uani 1 1 d . . . . .
H00O H 0.366888 0.513678 0.137249 0.026 Uiso 1 1 calc R U . . .
C00P C 0.35486(15) 0.31968(12) 0.18334(6) 0.0177(2) Uani 1 1 d . . . . .
C00Q C 0.32436(17) 0.08799(13) 0.07616(7) 0.0233(3) Uani 1 1 d . . . . .
H00Q H 0.313983 -0.018184 0.059588 0.028 Uiso 1 1 calc R U . . .
C00R C 0.34290(16) 0.11445(13) 0.43533(7) 0.0227(2) Uani 1 1 d . . . . .
H00R H 0.338254 0.054434 0.473173 0.027 Uiso 1 1 calc R U . . .
C00S C 0.34110(17) 0.33838(14) 0.04486(7) 0.0250(3) Uani 1 1 d . . . . .
H00S H 0.342444 0.398106 0.006968 0.030 Uiso 1 1 calc R U . . .
C00T C 0.38686(18) 0.56428(12) 0.28899(7) 0.0251(3) Uani 1 1 d . . . . .
H00A H 0.260378 0.599085 0.283591 0.038 Uiso 1 1 calc R U . . .
H00B H 0.480507 0.608699 0.256178 0.038 Uiso 1 1 calc R U . . .
H00C H 0.432731 0.594929 0.343059 0.038 Uiso 1 1 calc R U . . .
C00U C 0.33904(19) -0.10895(13) 0.19224(7) 0.0263(3) Uani 1 1 d . . . . .
H00D H 0.461281 -0.137067 0.209272 0.039 Uiso 1 1 calc R U . . .
H00E H 0.324298 -0.140566 0.135881 0.039 Uiso 1 1 calc R U . . .
H00F H 0.230048 -0.158543 0.216446 0.039 Uiso 1 1 calc R U . . .
C00V C 0.35201(16) 0.27618(13) 0.45907(7) 0.0229(2) Uani 1 1 d . . . . .
H00V H 0.352636 0.321884 0.512445 0.027 Uiso 1 1 calc R U . . .
C00W C 0.32367(18) 0.17612(14) 0.02109(7) 0.0270(3) Uani 1 1 d . . . . .
H00W H 0.311732 0.129825 -0.032248 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C007 1.1516(14) . ?
N002 C00J 1.1468(14) . ?
N003 C00A 1.1475(15) . ?
N004 C009 1.1486(15) . ?
C005 H005 0.9300 . ?
C005 C006 1.3467(15) . ?
C005 C00L 1.4497(14) . ?
C006 H006 0.9300 . ?
C006 C00D 1.4487(14) . ?
C007 C00C 1.4366(14) . ?
C008 C00E 1.4109(15) . ?
C008 C00G 1.4447(15) . ?
C008 C00I 1.4337(15) . ?
C009 C00F 1.4395(14) . ?
C00A C00F 1.4360(14) . ?
C00B C00E 1.4094(15) . ?
C00B C00P 1.4454(15) . ?
C00B C00Q 1.4349(15) . ?
C00C C00J 1.4373(15) . ?
C00C C00L 1.3773(15) . ?
C00D C00F 1.3764(15) . ?
C00D C00H 1.4486(14) . ?
C00E C00U 1.5108(14) . ?
C00G C00K 1.4101(15) . ?
C00G C00M 1.4351(15) . ?
C00H H00H 0.9300 . ?
C00H C00N 1.3442(15) . ?
C00I H00I 0.9300 . ?
C00I C00R 1.3640(16) . ?
C00K C00P 1.4094(15) . ?
C00K C00T 1.5113(14) . ?
C00L C00N 1.4472(14) . ?
C00M H00M 0.9300 . ?
C00M C00V 1.3621(16) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00P 1.4352(15) . ?
C00O C00S 1.3611(16) . ?
C00Q H00Q 0.9300 . ?
C00Q C00W 1.3613(17) . ?
C00R H00R 0.9300 . ?
C00R C00V 1.4173(16) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.4185(17) . ?
C00T H00A 0.9600 . ?
C00T H00B 0.9600 . ?
C00T H00C 0.9600 . ?
C00U H00D 0.9600 . ?
C00U H00E 0.9600 . ?
C00U H00F 0.9600 . ?
C00V H00V 0.9300 . ?
C00W H00W 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
C006 C005 H005 119.6 . . ?
C006 C005 C00L 120.74(9) . . ?
C00L C005 H005 119.6 . . ?
C005 C006 H006 119.5 . . ?
C005 C006 C00D 121.01(10) . . ?
C00D C006 H006 119.5 . . ?
N001 C007 C00C 178.31(12) . . ?
C00E C008 C00G 120.59(10) . . ?
C00E C008 C00I 121.42(10) . . ?
C00I C008 C00G 117.99(10) . . ?
N004 C009 C00F 178.70(12) . . ?
N003 C00A C00F 179.83(12) . . ?
C00E C00B C00P 120.25(10) . . ?
C00E C00B C00Q 121.72(10) . . ?
C00Q C00B C00P 118.03(10) . . ?
C007 C00C C00J 115.55(9) . . ?
C00L C00C C007 122.33(9) . . ?
C00L C00C C00J 122.06(9) . . ?
C00F C00D C006 121.21(9) . . ?
C00F C00D C00H 120.63(9) . . ?
C00H C00D C006 118.16(9) . . ?
C008 C00E C00U 119.57(9) . . ?
C00B C00E C008 119.10(10) . . ?
C00B C00E C00U 121.32(10) . . ?
C00A C00F C009 116.02(9) . . ?
C00D C00F C009 122.00(9) . . ?
C00D C00F C00A 121.97(9) . . ?
C00K C00G C008 120.23(10) . . ?
C00K C00G C00M 121.85(10) . . ?
C00M C00G C008 117.92(10) . . ?
C00D C00H H00H 119.6 . . ?
C00N C00H C00D 120.70(9) . . ?
C00N C00H H00H 119.6 . . ?
C008 C00I H00I 119.1 . . ?
C00R C00I C008 121.81(10) . . ?
C00R C00I H00I 119.1 . . ?
N002 C00J C00C 179.04(11) . . ?
C00G C00K C00T 120.51(10) . . ?
C00P C00K C00G 119.14(10) . . ?
C00P C00K C00T 120.35(10) . . ?
C00C C00L C005 121.10(9) . . ?
C00C C00L C00N 120.84(9) . . ?
C00N C00L C005 118.06(9) . . ?
C00G C00M H00M 119.1 . . ?
C00V C00M C00G 121.83(10) . . ?
C00V C00M H00M 119.1 . . ?
C00H C00N C00L 121.22(10) . . ?
C00H C00N H00N 119.4 . . ?
C00L C00N H00N 119.4 . . ?
C00P C00O H00O 119.1 . . ?
C00S C00O H00O 119.1 . . ?
C00S C00O C00P 121.75(10) . . ?
C00K C00P C00B 120.59(10) . . ?
C00K C00P C00O 121.54(10) . . ?
C00O C00P C00B 117.87(10) . . ?
C00B C00Q H00Q 119.1 . . ?
C00W C00Q C00B 121.78(11) . . ?
C00W C00Q H00Q 119.1 . . ?
C00I C00R H00R 119.9 . . ?
C00I C00R C00V 120.19(10) . . ?
C00V C00R H00R 119.9 . . ?
C00O C00S H00S 119.8 . . ?
C00O C00S C00W 120.38(10) . . ?
C00W C00S H00S 119.8 . . ?
C00K C00T H00A 109.5 . . ?
C00K C00T H00B 109.5 . . ?
C00K C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
C00E C00U H00D 109.5 . . ?
C00E C00U H00E 109.5 . . ?
C00E C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?
C00M C00V C00R 120.26(10) . . ?
C00M C00V H00V 119.9 . . ?
C00R C00V H00V 119.9 . . ?
C00Q C00W C00S 120.16(11) . . ?
C00Q C00W H00W 119.9 . . ?
C00S C00W H00W 119.9 . . ?

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
C005 C006 C00D C00F -176.67(10) . . . . ?
C005 C006 C00D C00H 2.84(15) . . . . ?
C005 C00L C00N C00H 3.07(15) . . . . ?
C006 C005 C00L C00C 177.76(9) . . . . ?
C006 C005 C00L C00N -1.61(15) . . . . ?
C006 C00D C00F C009 177.64(9) . . . . ?
C006 C00D C00F C00A -0.81(16) . . . . ?
C006 C00D C00H C00N -1.39(15) . . . . ?
C007 C00C C00L C005 -4.10(16) . . . . ?
C007 C00C C00L C00N 175.26(9) . . . . ?
C008 C00G C00K C00P 2.79(15) . . . . ?
C008 C00G C00K C00T -177.33(9) . . . . ?
C008 C00G C00M C00V 0.14(16) . . . . ?
C008 C00I C00R C00V -0.29(17) . . . . ?
C00B C00Q C00W C00S 0.56(18) . . . . ?
C00C C00L C00N C00H -176.30(10) . . . . ?
C00D C00H C00N C00L -1.54(16) . . . . ?
C00E C008 C00G C00K -0.95(15) . . . . ?
C00E C008 C00G C00M 178.98(9) . . . . ?
C00E C008 C00I C00R -178.89(9) . . . . ?
C00E C00B C00P C00K -1.03(15) . . . . ?
C00E C00B C00P C00O 179.26(9) . . . . ?
C00E C00B C00Q C00W 180.00(10) . . . . ?
C00F C00D C00H C00N 178.12(10) . . . . ?
C00G C008 C00E C00B -1.90(15) . . . . ?
C00G C008 C00E C00U 177.29(9) . . . . ?
C00G C008 C00I C00R 0.82(16) . . . . ?
C00G C00K C00P C00B -1.83(15) . . . . ?
C00G C00K C00P C00O 177.87(9) . . . . ?
C00G C00M C00V C00R 0.40(17) . . . . ?
C00H C00D C00F C009 -1.85(16) . . . . ?
C00H C00D C00F C00A 179.69(9) . . . . ?
C00I C008 C00E C00B 177.79(9) . . . . ?
C00I C008 C00E C00U -3.01(15) . . . . ?
C00I C008 C00G C00K 179.35(9) . . . . ?
C00I C008 C00G C00M -0.72(14) . . . . ?
C00I C00R C00V C00M -0.33(17) . . . . ?
C00J C00C C00L C005 178.95(9) . . . . ?
C00J C00C C00L C00N -1.70(16) . . . . ?
C00K C00G C00M C00V -179.93(10) . . . . ?
C00L C005 C006 C00D -1.30(16) . . . . ?
C00M C00G C00K C00P -177.13(9) . . . . ?
C00M C00G C00K C00T 2.74(16) . . . . ?
C00O C00S C00W C00Q -0.92(18) . . . . ?
C00P C00B C00E C008 2.87(15) . . . . ?
C00P C00B C00E C00U -176.31(9) . . . . ?
C00P C00B C00Q C00W 0.54(16) . . . . ?
C00P C00O C00S C00W 0.14(17) . . . . ?
C00Q C00B C00E C008 -176.59(9) . . . . ?
C00Q C00B C00E C00U 4.23(16) . . . . ?
C00Q C00B C00P C00K 178.45(9) . . . . ?
C00Q C00B C00P C00O -1.26(15) . . . . ?
C00S C00O C00P C00B 0.95(16) . . . . ?
C00S C00O C00P C00K -178.75(10) . . . . ?
C00T C00K C00P C00B 178.30(9) . . . . ?
C00T C00K C00P C00O -2.00(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 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.690
####################################################################### 
# 
# 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_20211030c
_database_code_depnum_ccdc_archive 'CCDC 2246245'
loop_
_audit_author_name
_audit_author_address
'Ming-de Li'
;Shantou University
China
;
_audit_update_record             
;
2023-03-04 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_audit_creation_date             2023-03-04
_audit_creation_method           
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        DFQ
_chemical_formula_moiety         '2(C6 F2 N2), 2(C8 H7)'
_chemical_formula_sum            'C28 H14 F4 N4'
_chemical_formula_weight         482.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N F'
_chemical_oxdiff_usercomment     'C H N F'
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'

_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                   7.7988(2)
_cell_length_b                   8.4619(2)
_cell_length_c                   16.7251(4)
_cell_angle_alpha                82.874(2)
_cell_angle_beta                 80.374(2)
_cell_angle_gamma                83.233(2)
_cell_volume                     1074.46(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      70.7740
_cell_measurement_theta_min      2.6690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             492
_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  0.0204
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10185
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.000
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  89.00   0.50    0.50    --    0.00  57.00-180.00   66
  2  ω    -25.00   6.00   0.50    0.50    --    0.00  82.00   0.00   62
  3  ω    -19.00   8.00   0.50    0.50    --    0.00  37.00  90.00   54
  4  ω    -18.00  18.00   0.50    0.50    --    0.00  57.00-180.00   72
  5  ω     35.00  84.00   0.50    0.50    --    0.00  82.00   0.00   98
  6  ω     59.00  89.00   0.50    0.50    --    0.00  37.00  90.00   60
  7  ω    131.00 173.00   0.50    1.42    --   89.30  45.00 150.00   84
  8  ω     85.00 125.00   0.50    1.42    --   89.30  45.00 150.00   80
  9  ω      0.00  71.00   0.50    1.42    --   89.30 -15.00-180.00  142
 10  ω      1.00 118.00   0.50    1.42    --   89.30 -82.00 150.00  234
 11  ω      0.00  42.00   0.50    1.42    --   89.30 -61.00 -90.00   84
 12  ω     47.00 114.00   0.50    1.42    --   89.30 -61.00 -90.00  134
 13  ω     77.00 103.00   0.50    1.42    --   89.30 -82.00  90.00   52
 14  ω      1.00 102.00   0.50    1.42    --   89.30 -61.00 150.00  202
 15  ω     31.00  66.00   0.50    1.42    --   89.30 -82.00  90.00   70
 16  ω     25.00 113.00   0.50    1.42    --   89.30 -15.00 -30.00  176
 17  ω     21.00 118.00   0.50    1.42    --   89.30 -82.00 -90.00  194
 18  ω     48.00  74.00   0.50    1.42    --   89.30 -77.00  30.00   52
 19  ω     91.00 116.00   0.50    1.42    --   89.30 -77.00  30.00   50
 20  ω      2.00  28.00   0.50    1.42    --   89.30 -82.00   0.00   52
 21  ω     37.00 120.00   0.50    1.42    --   89.30 -82.00   0.00  166
 22  ω    121.00 146.00   0.50    1.42    --   89.30  30.00-180.00   50
 23  ω     78.00 103.00   0.50    1.42    --   89.30 -82.00  30.00   50
 24  ω     77.00 117.00   0.50    1.42    --   89.30 -15.00-180.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0035814000
_diffrn_orient_matrix_UB_12      -0.1693638000
_diffrn_orient_matrix_UB_13      0.0461283000
_diffrn_orient_matrix_UB_21      0.0591598000
_diffrn_orient_matrix_UB_22      -0.0726244000
_diffrn_orient_matrix_UB_23      -0.0813701000
_diffrn_orient_matrix_UB_31      0.1924321000
_diffrn_orient_matrix_UB_32      0.0063320000
_diffrn_orient_matrix_UB_33      0.0089317000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3781
_reflns_number_total             3995
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3995
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.068
_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)+(0.0557P)²+0.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1007
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00R(H00R), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Z(H00Z), C010(H010)
2.b Idealised Me refined as rotating group:
 C00N(H00D,H00E,H00F), C00Y(H00A,H00B,H00C)
;
_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
F001 F 0.46654(9) -0.19315(8) 0.38641(4) 0.02026(17) Uani 1 1 d . . . . .
F002 F 0.61729(9) -0.31635(8) 0.51257(4) 0.02087(17) Uani 1 1 d . . . . .
F003 F 0.41387(10) 0.19376(8) 0.02313(5) 0.02669(19) Uani 1 1 d . . . . .
F004 F 0.52546(11) 0.30976(9) 0.14164(5) 0.0303(2) Uani 1 1 d . . . . .
N005 N 0.21052(15) 0.42639(14) 0.33620(7) 0.0280(3) Uani 1 1 d . . . . .
N006 N 0.70703(15) 0.91057(14) 0.12639(7) 0.0297(3) Uani 1 1 d . . . . .
N007 N 0.30866(15) -0.01606(14) 0.24193(7) 0.0288(3) Uani 1 1 d . . . . .
C008 C 0.48375(15) -0.09793(14) 0.44176(7) 0.0161(2) Uani 1 1 d . . . . .
C009 C 0.56140(15) -0.16052(13) 0.50604(7) 0.0164(2) Uani 1 1 d . . . . .
C00A C 0.33838(15) 0.13286(14) 0.36387(7) 0.0177(2) Uani 1 1 d . . . . .
N00B N 0.64972(17) 0.47561(15) 0.27004(8) 0.0351(3) Uani 1 1 d . . . . .
C00C C -0.00378(14) 0.37391(14) 0.06588(7) 0.0176(2) Uani 1 1 d . . . . .
C00D C 0.41624(14) 0.06825(14) 0.43022(7) 0.0161(2) Uani 1 1 d . . . . .
C00E C 0.91530(14) 0.05866(14) 0.43215(7) 0.0167(2) Uani 1 1 d . . . . .
C00F C 0.92812(14) 0.16437(14) 0.48946(7) 0.0173(2) Uani 1 1 d . . . . .
C00G C 0.26917(16) 0.29725(15) 0.35140(7) 0.0203(3) Uani 1 1 d . . . . .
C00H C 1.01430(15) 0.10708(14) 0.55668(7) 0.0166(2) Uani 1 1 d . . . . .
C00I C 0.05168(14) 0.52286(14) 0.07412(7) 0.0173(2) Uani 1 1 d . . . . .
C00J C 0.56184(15) 0.56450(15) 0.06572(8) 0.0206(3) Uani 1 1 d . . . . .
C00K C 0.96297(16) -0.21039(15) 0.38494(8) 0.0207(3) Uani 1 1 d . . . . .
H00K H 1.007447 -0.317330 0.391258 0.025 Uiso 1 1 calc R U . . .
C00L C 0.32303(15) 0.04446(15) 0.29789(7) 0.0205(3) Uani 1 1 d . . . . .
C00M C 0.61901(15) 0.62532(15) 0.12792(8) 0.0220(3) Uani 1 1 d . . . . .
C00N C 0.85047(16) 0.33684(14) 0.47936(8) 0.0223(3) Uani 1 1 d . . . . .
H00D H 0.940113 0.403306 0.453707 0.033 Uiso 1 1 calc R U . . .
H00E H 0.802021 0.370393 0.531917 0.033 Uiso 1 1 calc R U . . .
H00F H 0.760019 0.346239 0.446047 0.033 Uiso 1 1 calc R U . . .
C00O C 0.51251(16) 0.40342(15) 0.07206(8) 0.0220(3) Uani 1 1 d . . . . .
C00P C 0.10604(15) 0.55108(16) 0.14840(8) 0.0223(3) Uani 1 1 d . . . . .
H00P H 0.101672 0.470532 0.191699 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.45541(15) 0.34437(14) 0.01184(8) 0.0213(3) Uani 1 1 d . . . . .
C00R C 0.83188(15) 0.11013(15) 0.36204(7) 0.0203(3) Uani 1 1 d . . . . .
H00R H 0.789387 0.217095 0.352733 0.024 Uiso 1 1 calc R U . . .
C00S C -0.05669(14) 0.34991(14) -0.00792(7) 0.0172(2) Uani 1 1 d . . . . .
C00T C 0.81309(16) 0.00676(16) 0.30864(8) 0.0227(3) Uani 1 1 d . . . . .
H00T H 0.757070 0.043578 0.263993 0.027 Uiso 1 1 calc R U . . .
C00U C 0.63388(17) 0.53730(16) 0.20621(9) 0.0257(3) Uani 1 1 d . . . . .
C00V C 0.11862(16) 0.79662(15) 0.02072(8) 0.0226(3) Uani 1 1 d . . . . .
H00V H 0.123099 0.880430 -0.020945 0.027 Uiso 1 1 calc R U . . .
C00W C 0.87814(16) -0.15634(16) 0.32056(8) 0.0233(3) Uani 1 1 d . . . . .
H00W H 0.862908 -0.226640 0.284346 0.028 Uiso 1 1 calc R U . . .
C00X C 0.66686(16) 0.78568(16) 0.12351(8) 0.0237(3) Uani 1 1 d . . . . .
C00Y C -0.00600(18) 0.24297(15) 0.13608(8) 0.0259(3) Uani 1 1 d . . . . .
H00A H 0.111554 0.208617 0.145246 0.039 Uiso 1 1 calc R U . . .
H00B H -0.058534 0.154099 0.123234 0.039 Uiso 1 1 calc R U . . .
H00C H -0.072412 0.282955 0.184362 0.039 Uiso 1 1 calc R U . . .
C00Z C 0.16372(16) 0.69211(17) 0.15728(8) 0.0259(3) Uani 1 1 d . . . . .
H00Z H 0.198400 0.707019 0.206162 0.031 Uiso 1 1 calc R U . . .
C010 C 0.17117(16) 0.81633(16) 0.09241(9) 0.0263(3) Uani 1 1 d . . . . .
H010 H 0.212184 0.912259 0.098593 0.032 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C008 1.3327(13) . ?
F002 C009 1.3362(13) . ?
F003 C00Q 1.3349(14) . ?
F004 C00O 1.3357(15) . ?
N005 C00G 1.1490(17) . ?
N006 C00X 1.1458(18) . ?
N007 C00L 1.1483(17) . ?
C008 C009 1.3432(17) . ?
C008 C00D 1.4436(16) . ?
C009 C00D 1.4413(16) 2_656 ?
C00A C00D 1.3768(17) . ?
C00A C00G 1.4348(17) . ?
C00A C00L 1.4358(17) . ?
N00B C00U 1.1481(19) . ?
C00C C00I 1.4093(17) . ?
C00C C00S 1.4096(17) . ?
C00C C00Y 1.5105(16) . ?
C00E C00F 1.4124(17) . ?
C00E C00H 1.4461(16) 2_756 ?
C00E C00R 1.4317(17) . ?
C00F C00H 1.4112(17) . ?
C00F C00N 1.5133(16) . ?
C00H C00K 1.4335(17) 2_756 ?
C00I C00P 1.4331(17) . ?
C00I C00S 1.4444(16) 2_565 ?
C00J C00M 1.3740(18) . ?
C00J C00O 1.4461(17) . ?
C00J C00Q 1.4427(18) 2_665 ?
C00K H00K 0.9300 . ?
C00K C00W 1.3606(19) . ?
C00M C00U 1.4392(19) . ?
C00M C00X 1.4392(18) . ?
C00N H00D 0.9600 . ?
C00N H00E 0.9600 . ?
C00N H00F 0.9600 . ?
C00O C00Q 1.3379(19) . ?
C00P H00P 0.9300 . ?
C00P C00Z 1.3570(19) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.3609(18) . ?
C00S C00V 1.4346(17) 2_565 ?
C00T H00T 0.9300 . ?
C00T C00W 1.4151(19) . ?
C00V H00V 0.9300 . ?
C00V C010 1.3652(19) . ?
C00W H00W 0.9300 . ?
C00Y H00A 0.9600 . ?
C00Y H00B 0.9600 . ?
C00Y H00C 0.9600 . ?
C00Z H00Z 0.9300 . ?
C00Z C010 1.413(2) . ?
C010 H010 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
F001 C008 C009 118.84(11) . . ?
F001 C008 C00D 118.31(10) . . ?
C009 C008 C00D 122.85(11) . . ?
F002 C009 C008 118.81(11) . . ?
F002 C009 C00D 118.09(10) . 2_656 ?
C008 C009 C00D 123.08(11) . 2_656 ?
C00D C00A C00G 123.88(11) . . ?
C00D C00A C00L 123.68(11) . . ?
C00G C00A C00L 112.40(10) . . ?
C00I C00C C00S 119.27(11) . . ?
C00I C00C C00Y 119.62(11) . . ?
C00S C00C C00Y 121.11(11) . . ?
C009 C00D C008 114.07(11) 2_656 . ?
C00A C00D C008 122.87(11) . . ?
C00A C00D C009 123.05(11) . 2_656 ?
C00F C00E C00H 120.42(11) . 2_756 ?
C00F C00E C00R 121.79(11) . . ?
C00R C00E C00H 117.79(11) . 2_756 ?
C00E C00F C00N 120.70(11) . . ?
C00H C00F C00E 119.12(11) . . ?
C00H C00F C00N 120.18(11) . . ?
N005 C00G C00A 175.01(13) . . ?
C00F C00H C00E 120.43(11) . 2_756 ?
C00F C00H C00K 121.54(11) . 2_756 ?
C00K C00H C00E 118.02(11) 2_756 2_756 ?
C00C C00I C00P 120.62(11) . . ?
C00C C00I C00S 120.98(11) . 2_565 ?
C00P C00I C00S 118.39(11) . 2_565 ?
C00M C00J C00O 123.12(12) . . ?
C00M C00J C00Q 123.14(12) . 2_665 ?
C00Q C00J C00O 113.73(12) 2_665 . ?
C00H C00K H00K 119.1 2_756 . ?
C00W C00K C00H 121.83(12) . 2_756 ?
C00W C00K H00K 119.1 . . ?
N007 C00L C00A 175.17(13) . . ?
C00J C00M C00U 123.93(12) . . ?
C00J C00M C00X 124.20(12) . . ?
C00U C00M C00X 111.85(11) . . ?
C00F C00N H00D 109.5 . . ?
C00F C00N H00E 109.5 . . ?
C00F C00N H00F 109.5 . . ?
H00D C00N H00E 109.5 . . ?
H00D C00N H00F 109.5 . . ?
H00E C00N H00F 109.5 . . ?
F004 C00O C00J 117.91(11) . . ?
F004 C00O C00Q 118.85(11) . . ?
C00Q C00O C00J 123.24(12) . . ?
C00I C00P H00P 119.1 . . ?
C00Z C00P C00I 121.80(12) . . ?
C00Z C00P H00P 119.1 . . ?
F003 C00Q C00J 118.00(11) . 2_665 ?
F003 C00Q C00O 118.96(12) . . ?
C00O C00Q C00J 123.03(12) . 2_665 ?
C00E C00R H00R 119.1 . . ?
C00T C00R C00E 121.78(12) . . ?
C00T C00R H00R 119.1 . . ?
C00C C00S C00I 119.74(11) . 2_565 ?
C00C C00S C00V 122.85(11) . 2_565 ?
C00V C00S C00I 117.41(11) 2_565 2_565 ?
C00R C00T H00T 119.8 . . ?
C00R C00T C00W 120.49(12) . . ?
C00W C00T H00T 119.8 . . ?
N00B C00U C00M 175.57(14) . . ?
C00S C00V H00V 119.1 2_565 . ?
C010 C00V C00S 121.78(12) . 2_565 ?
C010 C00V H00V 119.1 . . ?
C00K C00W C00T 120.05(12) . . ?
C00K C00W H00W 120.0 . . ?
C00T C00W H00W 120.0 . . ?
N006 C00X C00M 174.49(14) . . ?
C00C C00Y H00A 109.5 . . ?
C00C C00Y H00B 109.5 . . ?
C00C C00Y H00C 109.5 . . ?
H00A C00Y H00B 109.5 . . ?
H00A C00Y H00C 109.5 . . ?
H00B C00Y H00C 109.5 . . ?
C00P C00Z H00Z 119.9 . . ?
C00P C00Z C010 120.11(12) . . ?
C010 C00Z H00Z 119.9 . . ?
C00V C010 C00Z 120.49(12) . . ?
C00V C010 H010 119.8 . . ?
C00Z C010 H010 119.8 . . ?

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
F001 C008 C009 F002 -0.57(16) . . . . ?
F001 C008 C009 C00D -178.99(9) . . . 2_656 ?
F001 C008 C00D C009 179.02(9) . . . 2_656 ?
F001 C008 C00D C00A -1.35(17) . . . . ?
F004 C00O C00Q F003 -0.23(18) . . . . ?
F004 C00O C00Q C00J -179.51(10) . . . 2_665 ?
C009 C008 C00D C009 -0.37(18) . . . 2_656 ?
C009 C008 C00D C00A 179.26(11) . . . . ?
C00C C00I C00P C00Z 178.50(11) . . . . ?
C00D C008 C009 F002 178.82(9) . . . . ?
C00D C008 C009 C00D 0.4(2) . . . 2_656 ?
C00E C00F C00H C00E -1.53(18) . . . 2_756 ?
C00E C00F C00H C00K 177.61(10) . . . 2_756 ?
C00E C00R C00T C00W -0.75(18) . . . . ?
C00F C00E C00R C00T -177.22(11) . . . . ?
C00G C00A C00D C008 179.51(10) . . . . ?
C00G C00A C00D C009 -0.90(18) . . . 2_656 ?
C00H C00E C00F C00H 1.53(18) 2_756 . . . ?
C00H C00E C00F C00N -178.35(10) 2_756 . . . ?
C00H C00E C00R C00T 2.23(17) 2_756 . . . ?
C00H C00K C00W C00T 1.52(18) 2_756 . . . ?
C00I C00C C00S C00I 0.64(17) . . . 2_565 ?
C00I C00C C00S C00V -178.56(10) . . . 2_565 ?
C00I C00P C00Z C010 0.13(18) . . . . ?
C00J C00O C00Q F003 179.59(10) . . . . ?
C00J C00O C00Q C00J 0.3(2) . . . 2_665 ?
C00L C00A C00D C008 -2.83(18) . . . . ?
C00L C00A C00D C009 176.76(11) . . . 2_656 ?
C00M C00J C00O F004 -0.75(18) . . . . ?
C00M C00J C00O C00Q 179.42(11) . . . . ?
C00N C00F C00H C00E 178.35(10) . . . 2_756 ?
C00N C00F C00H C00K -2.51(17) . . . 2_756 ?
C00O C00J C00M C00U -0.91(19) . . . . ?
C00O C00J C00M C00X -179.22(11) . . . . ?
C00P C00Z C010 C00V 0.80(19) . . . . ?
C00Q C00J C00M C00U 178.76(11) 2_665 . . . ?
C00Q C00J C00M C00X 0.45(19) 2_665 . . . ?
C00Q C00J C00O F004 179.54(10) 2_665 . . . ?
C00Q C00J C00O C00Q -0.28(19) 2_665 . . . ?
C00R C00E C00F C00H -179.03(10) . . . . ?
C00R C00E C00F C00N 1.09(17) . . . . ?
C00R C00T C00W C00K -1.17(18) . . . . ?
C00S C00C C00I C00P 179.92(10) . . . . ?
C00S C00C C00I C00S -0.64(18) . . . 2_565 ?
C00S C00I C00P C00Z -0.96(17) 2_565 . . . ?
C00S C00V C010 C00Z -0.87(18) 2_565 . . . ?
C00Y C00C C00I C00P 0.05(16) . . . . ?
C00Y C00C C00I C00S 179.49(10) . . . 2_565 ?
C00Y C00C C00S C00I -179.50(10) . . . 2_565 ?
C00Y C00C C00S C00V 1.31(17) . . . 2_565 ?

_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 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.644
