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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_1115_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2025011'
loop_
_audit_author_name
_audit_author_address
'shen zhigao'
;University of Goettingen
China
;
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_audit_creation_date             2020-08-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
' zshen@gwdg.de'
'cgolz@gwdg.de '
Lutz.Ackermann@chemie.uni-goettingen.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H15 Br F3 N3'
_chemical_formula_sum            'C23 H15 Br F3 N3'
_chemical_formula_weight         470.29
_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 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   9.9177(10)
_cell_length_b                   10.1630(7)
_cell_length_c                   11.8694(12)
_cell_angle_alpha                65.772(3)
_cell_angle_beta                 67.588(3)
_cell_angle_gamma                69.728(3)
_cell_volume                     982.62(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.492
_cell_measurement_theta_min      2.467
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    2.135
_exptl_absorpt_correction_T_max  0.0901
_exptl_absorpt_correction_T_min  0.0460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1449 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.5105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.535
_diffrn_reflns_theta_min         1.960
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture AgMo Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5623
_reflns_number_total             5982
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.606
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     279
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0263
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0396P)²+0.3792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C21(H21), C22(H22), C23(H23)
;
_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
Br1 Br 0.51965(2) -0.07500(2) 0.75788(2) 0.03031(5) Uani 1 1 d . . . . .
F1 F 0.36453(12) 0.46095(11) 1.01376(9) 0.0397(2) Uani 1 1 d . . . . .
F2 F 0.20594(11) 0.56518(11) 0.90218(12) 0.0467(3) Uani 1 1 d . . . . .
F3 F 0.43360(11) 0.58948(9) 0.81532(8) 0.03415(18) Uani 1 1 d . . . . .
N1 N 0.81445(11) 0.30196(10) 0.66671(9) 0.01782(17) Uani 1 1 d . . . . .
N2 N 0.65979(11) 0.36415(11) 0.53856(10) 0.02120(19) Uani 1 1 d . . . . .
N3 N 0.85042(11) 0.13940(11) 0.56027(10) 0.01987(18) Uani 1 1 d . . . . .
C1 C 0.47046(14) 0.10096(13) 0.79859(13) 0.0242(2) Uani 1 1 d . . . . .
C2 C 0.56667(13) 0.12380(13) 0.84655(11) 0.0210(2) Uani 1 1 d . . . . .
C3 C 0.52237(13) 0.25353(13) 0.87880(11) 0.0219(2) Uani 1 1 d . . . . .
H3 H 0.583377 0.271646 0.913703 0.026 Uiso 1 1 calc R U . . .
C4 C 0.39044(14) 0.35613(13) 0.86048(12) 0.0241(2) Uani 1 1 d . . . . .
C5 C 0.30028(14) 0.33358(15) 0.80780(14) 0.0291(3) Uani 1 1 d . . . . .
H5 H 0.211818 0.405575 0.793130 0.035 Uiso 1 1 calc R U . . .
C6 C 0.34058(15) 0.20503(15) 0.77681(14) 0.0293(3) Uani 1 1 d . . . . .
H6 H 0.279736 0.188205 0.740901 0.035 Uiso 1 1 calc R U . . .
C7 C 0.34869(15) 0.49215(15) 0.89804(14) 0.0290(3) Uani 1 1 d . . . . .
C8 C 0.70703(13) 0.01609(13) 0.86430(11) 0.0211(2) Uani 1 1 d . . . . .
H8 H 0.703598 -0.085593 0.900646 0.025 Uiso 1 1 calc R U . . .
C9 C 0.84074(13) 0.04813(12) 0.83375(11) 0.0194(2) Uani 1 1 d . . . . .
C10 C 0.86325(12) 0.20095(12) 0.77423(11) 0.0187(2) Uani 1 1 d . . . . .
C11 C 0.91001(13) 0.27496(13) 0.82117(12) 0.0217(2) Uani 1 1 d . . . . .
H11 H 0.949626 0.232474 0.892949 0.026 Uiso 1 1 calc R U . . .
C12 C 0.88876(13) 0.42794(13) 0.74305(11) 0.0202(2) Uani 1 1 d . . . . .
C13 C 0.82867(12) 0.44193(12) 0.64761(11) 0.0188(2) Uani 1 1 d . . . . .
C14 C 0.79828(14) 0.57663(13) 0.55204(12) 0.0225(2) Uani 1 1 d . . . . .
H14 H 0.760496 0.584248 0.486582 0.027 Uiso 1 1 calc R U . . .
C15 C 0.82573(15) 0.69867(14) 0.55699(13) 0.0262(2) Uani 1 1 d . . . . .
H15 H 0.805898 0.791963 0.493539 0.031 Uiso 1 1 calc R U . . .
C16 C 0.88206(14) 0.68824(14) 0.65322(13) 0.0259(2) Uani 1 1 d . . . . .
H16 H 0.897965 0.774407 0.654680 0.031 Uiso 1 1 calc R U . . .
C17 C 0.91454(13) 0.55382(14) 0.74576(12) 0.0234(2) Uani 1 1 d . . . . .
H17 H 0.953694 0.546733 0.810178 0.028 Uiso 1 1 calc R U . . .
C18 C 0.96806(14) -0.07430(13) 0.86153(12) 0.0228(2) Uani 1 1 d . . . . .
H18 H 0.948684 -0.170607 0.905987 0.027 Uiso 1 1 calc R U . . .
C19 C 1.10827(15) -0.06302(15) 0.83026(14) 0.0276(2) Uani 1 1 d . . . . .
H19A H 1.182(2) -0.143(2) 0.8500(19) 0.039(5) Uiso 1 1 d . . . . .
H19B H 1.132(2) 0.027(2) 0.7847(19) 0.039(5) Uiso 1 1 d . . . . .
C20 C 0.77244(12) 0.26615(12) 0.58415(10) 0.01785(19) Uani 1 1 d . . . . .
C21 C 0.61895(14) 0.32773(14) 0.46175(12) 0.0243(2) Uani 1 1 d . . . . .
H21 H 0.539369 0.393631 0.426452 0.029 Uiso 1 1 calc R U . . .
C22 C 0.68851(15) 0.19751(14) 0.43192(13) 0.0260(2) Uani 1 1 d . . . . .
H22 H 0.657054 0.171806 0.378904 0.031 Uiso 1 1 calc R U . . .
C23 C 0.80646(14) 0.10638(13) 0.48328(12) 0.0232(2) Uani 1 1 d . . . . .
H23 H 0.857908 0.017283 0.463083 0.028 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
Br1 C1 1.8959(13) . ?
F1 C7 1.3359(17) . ?
F2 C7 1.3441(16) . ?
F3 C7 1.3421(16) . ?
N1 C10 1.4029(14) . ?
N1 C13 1.3945(14) . ?
N1 C20 1.4054(15) . ?
N2 C20 1.3344(14) . ?
N2 C21 1.3397(16) . ?
N3 C20 1.3342(14) . ?
N3 C23 1.3397(16) . ?
C1 C2 1.4016(17) . ?
C1 C6 1.3893(17) . ?
C2 C3 1.4009(17) . ?
C2 C8 1.4693(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3899(16) . ?
C4 C5 1.3889(19) . ?
C4 C7 1.4998(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.3534(16) . ?
C9 C10 1.4767(16) . ?
C9 C18 1.4640(16) . ?
C10 C11 1.3689(16) . ?
C11 H11 0.9500 . ?
C11 C12 1.4353(16) . ?
C12 C13 1.4080(16) . ?
C12 C17 1.4035(16) . ?
C13 C14 1.3971(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.3863(17) . ?
C15 H15 0.9500 . ?
C15 C16 1.405(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.3820(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3291(18) . ?
C19 H19A 0.90(2) . ?
C19 H19B 0.91(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.3852(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3883(17) . ?
C23 H23 0.9500 . ?

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
C10 N1 C20 125.78(10) . . ?
C13 N1 C10 108.65(9) . . ?
C13 N1 C20 125.29(9) . . ?
C20 N2 C21 115.24(10) . . ?
C20 N3 C23 115.11(10) . . ?
C2 C1 Br1 119.55(9) . . ?
C6 C1 Br1 118.30(10) . . ?
C6 C1 C2 122.14(12) . . ?
C1 C2 C8 121.87(11) . . ?
C3 C2 C1 117.07(11) . . ?
C3 C2 C8 121.05(11) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 120.96(12) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 118.33(12) . . ?
C5 C4 C3 120.74(12) . . ?
C5 C4 C7 120.93(11) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.39(12) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.61(12) . . ?
C5 C6 H6 120.2 . . ?
F1 C7 F2 106.86(11) . . ?
F1 C7 F3 106.23(12) . . ?
F1 C7 C4 112.31(11) . . ?
F2 C7 C4 112.30(12) . . ?
F3 C7 F2 106.37(11) . . ?
F3 C7 C4 112.33(11) . . ?
C2 C8 H8 116.9 . . ?
C9 C8 C2 126.12(11) . . ?
C9 C8 H8 116.9 . . ?
C8 C9 C10 122.82(10) . . ?
C8 C9 C18 118.38(11) . . ?
C18 C9 C10 118.80(10) . . ?
N1 C10 C9 122.65(10) . . ?
C11 C10 N1 108.59(10) . . ?
C11 C10 C9 128.04(11) . . ?
C10 C11 H11 125.9 . . ?
C10 C11 C12 108.10(10) . . ?
C12 C11 H11 125.9 . . ?
C13 C12 C11 106.99(10) . . ?
C17 C12 C11 133.64(11) . . ?
C17 C12 C13 119.37(11) . . ?
N1 C13 C12 107.66(10) . . ?
N1 C13 C14 130.13(11) . . ?
C14 C13 C12 122.16(11) . . ?
C13 C14 H14 121.5 . . ?
C15 C14 C13 117.02(12) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.84(12) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.63(12) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 120.5 . . ?
C16 C17 C12 118.94(12) . . ?
C16 C17 H17 120.5 . . ?
C9 C18 H18 117.0 . . ?
C19 C18 C9 125.96(12) . . ?
C19 C18 H18 117.0 . . ?
C18 C19 H19A 121.6(13) . . ?
C18 C19 H19B 119.8(13) . . ?
H19A C19 H19B 118.6(18) . . ?
N2 C20 N1 115.73(10) . . ?
N3 C20 N1 116.24(10) . . ?
N3 C20 N2 128.03(11) . . ?
N2 C21 H21 118.8 . . ?
N2 C21 C22 122.40(11) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 H22 121.6 . . ?
C21 C22 C23 116.73(12) . . ?
C23 C22 H22 121.6 . . ?
N3 C23 C22 122.46(11) . . ?
N3 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?

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
Br1 C1 C2 C3 -178.03(9) . . . . ?
Br1 C1 C2 C8 1.12(16) . . . . ?
Br1 C1 C6 C5 178.85(11) . . . . ?
N1 C10 C11 C12 0.85(13) . . . . ?
N1 C13 C14 C15 -179.10(12) . . . . ?
N2 C21 C22 C23 -1.5(2) . . . . ?
C1 C2 C3 C4 -1.62(17) . . . . ?
C1 C2 C8 C9 137.26(13) . . . . ?
C2 C1 C6 C5 -2.6(2) . . . . ?
C2 C3 C4 C5 -1.00(19) . . . . ?
C2 C3 C4 C7 179.48(11) . . . . ?
C2 C8 C9 C10 -1.28(19) . . . . ?
C2 C8 C9 C18 178.47(11) . . . . ?
C3 C2 C8 C9 -43.62(18) . . . . ?
C3 C4 C5 C6 1.9(2) . . . . ?
C3 C4 C7 F1 -45.96(16) . . . . ?
C3 C4 C7 F2 -166.44(12) . . . . ?
C3 C4 C7 F3 73.72(15) . . . . ?
C4 C5 C6 C1 -0.1(2) . . . . ?
C5 C4 C7 F1 134.53(13) . . . . ?
C5 C4 C7 F2 14.05(18) . . . . ?
C5 C4 C7 F3 -105.80(14) . . . . ?
C6 C1 C2 C3 3.44(18) . . . . ?
C6 C1 C2 C8 -177.41(12) . . . . ?
C7 C4 C5 C6 -178.59(13) . . . . ?
C8 C2 C3 C4 179.22(11) . . . . ?
C8 C9 C10 N1 -48.83(17) . . . . ?
C8 C9 C10 C11 120.21(14) . . . . ?
C8 C9 C18 C19 175.37(13) . . . . ?
C9 C10 C11 C12 -169.43(11) . . . . ?
C10 N1 C13 C12 0.77(12) . . . . ?
C10 N1 C13 C14 178.30(12) . . . . ?
C10 N1 C20 N2 144.09(11) . . . . ?
C10 N1 C20 N3 -36.38(16) . . . . ?
C10 C9 C18 C19 -4.87(19) . . . . ?
C10 C11 C12 C13 -0.37(13) . . . . ?
C10 C11 C12 C17 179.29(12) . . . . ?
C11 C12 C13 N1 -0.25(13) . . . . ?
C11 C12 C13 C14 -178.02(11) . . . . ?
C11 C12 C17 C16 179.47(13) . . . . ?
C12 C13 C14 C15 -1.88(18) . . . . ?
C13 N1 C10 C9 169.90(10) . . . . ?
C13 N1 C10 C11 -1.02(13) . . . . ?
C13 N1 C20 N2 -42.71(15) . . . . ?
C13 N1 C20 N3 136.82(11) . . . . ?
C13 C12 C17 C16 -0.90(17) . . . . ?
C13 C14 C15 C16 0.21(19) . . . . ?
C14 C15 C16 C17 1.1(2) . . . . ?
C15 C16 C17 C12 -0.72(18) . . . . ?
C17 C12 C13 N1 -179.97(10) . . . . ?
C17 C12 C13 C14 2.26(17) . . . . ?
C18 C9 C10 N1 131.41(12) . . . . ?
C18 C9 C10 C11 -59.54(17) . . . . ?
C20 N1 C10 C9 -15.95(17) . . . . ?
C20 N1 C10 C11 173.13(10) . . . . ?
C20 N1 C13 C12 -173.41(10) . . . . ?
C20 N1 C13 C14 4.11(19) . . . . ?
C20 N2 C21 C22 0.10(18) . . . . ?
C20 N3 C23 C22 0.10(18) . . . . ?
C21 N2 C20 N1 -178.90(10) . . . . ?
C21 N2 C20 N3 1.63(18) . . . . ?
C21 C22 C23 N3 1.4(2) . . . . ?
C23 N3 C20 N1 178.81(10) . . . . ?
C23 N3 C20 N2 -1.73(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_1112_cg_0m
_database_code_depnum_ccdc_archive 'CCDC 2025012'
loop_
_audit_author_name
_audit_author_address
'shen zhigao'
;University of Goettingen
China
;
_audit_update_record             
;
2020-08-22 deposited with the CCDC.	2021-03-09 downloaded from the CCDC.
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_Int_Tables_number      14
_space_group_name_Hall           '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a                   9.0527(11)
_cell_length_b                   20.486(3)
_cell_length_c                   10.8176(12)
_cell_angle_alpha                90
_cell_angle_beta                 112.106(4)
_cell_angle_gamma                90
_cell_volume                     1858.69
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.71656(11) 0.49793(4) 0.74191(6)
N1 N 0.71432(8) 0.57686(3) 0.34502(6)
N2 N 0.64819(8) 0.54250(3) 0.12553(6)
N3 N 0.85456(8) 0.62157(3) 0.22263(6)
C1 C 0.72391(10) 0.48554(4) 0.63310(7)
C2 C 0.71418(9) 0.53542(4) 0.53485(7)
C3 C 0.72604(9) 0.51995(4) 0.41452(7)
C4 C 0.74933(11) 0.45335(4) 0.37047(8)
H4AA H 0.819317 0.455301 0.318909
H4AB H 0.645427 0.434724 0.312411
C5A C 0.82529(12) 0.41063(5) 0.49359(10)
H5AA H 0.938439 0.423345 0.539175
H5AB H 0.822549 0.364552 0.465222
C6 C 0.74130(10) 0.41620(4) 0.59201(8)
H6AA H 0.633935 0.396460 0.551177
H6AB H 0.801918 0.390632 0.672929
C7 C 0.69093(9) 0.60442(4) 0.53656(7)
H7 H 0.6723(16) 0.6297(6) 0.6075(13)
C8 C 0.69130(9) 0.62940(4) 0.41931(7)
C9 C 0.66125(9) 0.69653(4) 0.36472(7)
C10 C 0.69171(11) 0.75157(4) 0.46584(9)
H10A H 0.7280(17) 0.7391(6) 0.5615(14)
H10B H 0.6193(16) 0.7882(6) 0.4394(13)
C11 C 0.80447(10) 0.74207(4) 0.39544(8)
H11A H 0.7991(16) 0.7738(6) 0.3248(13)
H11B H 0.9124(15) 0.7229(6) 0.4458(12)
C12 C 0.52895(9) 0.70663(4) 0.23342(8)
H12 H 0.5266(16) 0.7501(6) 0.1954(13)
C13 C 0.42098(9) 0.66214(4) 0.16521(7)
H13 H 0.4215(14) 0.6183(6) 0.2018(12)
C14 C 0.29830(9) 0.67005(4) 0.03022(7)
C15 C 0.18954(9) 0.61914(4) -0.02283(8)
H15 H 0.1929(15) 0.5810(6) 0.0328(13)
C16 C 0.07729(10) 0.62195(4) -0.15327(8)
H16 H 0.0015(16) 0.5848(6) -0.1906(13)
C17 C 0.07174(10) 0.67576(5) -0.23267(8)
H17 H -0.0066(16) 0.6773(7) -0.3264(14)
C18 C 0.17771(11) 0.72701(5) -0.18105(9)
H18 H 0.1754(19) 0.7667(8) -0.2360(16)
C19 C 0.28960(10) 0.72441(4) -0.05105(9)
H19 H 0.3654(17) 0.7612(7) -0.0138(14)
C20 C 0.73971(9) 0.58102(4) 0.22305(7)
C21 C 0.67761(10) 0.54439(4) 0.01263(7)
H21 H 0.6124(15) 0.5172(6) -0.0594(12)
C22 C 0.79468(10) 0.58418(4) -0.00033(8)
H22 H 0.8120(16) 0.5848(6) -0.0828(14)
C23 C 0.88011(9) 0.62256(4) 0.10820(8)
H23 H 0.9640(15) 0.6522(6) 0.1059(12)

#END
