# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

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

data_B22073106HZJA2_0ma
_database_code_depnum_ccdc_archive 'CCDC 2207405'
loop_
_audit_author_name
_audit_author_address
'Jiehao Du'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C34 H24 Cl Cu N6, 3(F6 P)'
_chemical_formula_sum            'C34 H24 Cl Cu F18 N6 P3'
_chemical_formula_weight         1050.50
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01480 0.00700 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cl 0.32940 0.54040 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H -0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.05990 0.04110 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.02530 0.01360 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.25960 0.33540 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cu -2.91670 3.69350 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   17.2933(9)
_cell_length_b                   13.8590(7)
_cell_length_c                   15.8110(8)
_cell_angle_alpha                90
_cell_angle_beta                 94.827(2)
_cell_angle_gamma                90
_cell_volume                     3775.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    150
_cell_measurement_theta_max      59.45
_cell_measurement_theta_min      2.23
_exptl_absorpt_coefficient_mu    5.087
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.4659
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1565 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.6199.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.8478
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2091.4945
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            43524
_diffrn_reflns_theta_full        59.9654
_diffrn_reflns_theta_max         59.97
_diffrn_reflns_theta_min         2.23
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.9875
_diffrn_measured_fraction_theta_max 0.9875
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34138
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              17
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                5728
_reflns_number_total             8389
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.9794
_refine_diff_density_min         -0.8505
_refine_diff_density_rms         0.1331
_refine_ls_d_res_high            0.7747
_refine_ls_d_res_low             17.2320
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0350
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.0350
_refine_ls_shift/su_max          0.0079
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1180P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1842
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C012(H012), C013(H013), C014(H014), C016(H016),
 C018(H018), C019(H019), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E),
 C01F(H01F), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K),
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cu01 Cu 0.48772(3) 0.84803(4) 0.75615(3) 0.03026(18) Uani 1.000000 .
Cl02 Cl 0.47790(5) 0.98541(7) 0.68153(5) 0.0389(2) Uani 1.000000 .
P003 P 0.24215(5) 0.40066(7) 0.41521(6) 0.0326(2) Uani 1.000000 .
P004 P 0.01175(6) 0.16945(8) 0.25391(6) 0.0377(3) Uani 1.000000 .
P005 P 0.76872(6) 0.39363(8) 1.06133(7) 0.0443(3) Uani 1.000000 .
F006 F 0.28796(12) 0.40550(15) 0.33027(12) 0.0392(5) Uani 1.000000 .
F007 F -0.05609(12) 0.10386(16) 0.20829(14) 0.0438(6) Uani 1.000000 .
F008 F 0.19718(13) 0.39621(18) 0.49893(14) 0.0498(6) Uani 1.000000 .
F009 F 0.16335(12) 0.42207(19) 0.35917(14) 0.0527(6) Uani 1.000000 .
F00A F -0.03363(13) 0.17162(18) 0.33760(14) 0.0498(6) Uani 1.000000 .
F00B F 0.23056(14) 0.28804(16) 0.40103(14) 0.0497(6) Uani 1.000000 .
F00C F 0.32165(13) 0.38012(18) 0.47116(14) 0.0490(6) Uani 1.000000 .
F00D F 0.05634(13) 0.16683(18) 0.16918(15) 0.0539(7) Uani 1.000000 .
F00E F 0.25601(15) 0.51336(16) 0.42824(13) 0.0527(6) Uani 1.000000 .
F00F F -0.03409(14) 0.26296(17) 0.21988(15) 0.0555(6) Uani 1.000000 .
F00G F 0.05631(14) 0.07443(19) 0.28727(15) 0.0577(7) Uani 1.000000 .
F00H F 0.07860(13) 0.2340(2) 0.29932(15) 0.0613(7) Uani 1.000000 .
F00I F 0.80492(16) 0.49908(19) 1.06785(19) 0.0703(8) Uani 1.000000 .
F00J F 0.73149(16) 0.2889(2) 1.0550(2) 0.0893(11) Uani 1.000000 .
N00K N 0.81397(17) 0.6526(2) 0.90810(19) 0.0324(7) Uani 1.000000 .
N00L N 0.48052(15) 0.7128(2) 0.68072(16) 0.0290(6) Uani 1.000000 .
N00M N 0.50288(16) 0.7691(2) 0.86852(17) 0.0313(6) Uani 1.000000 .
N00N N 0.16620(17) 0.6253(2) 0.60873(18) 0.0322(7) Uani 1.000000 .
N00O N 0.37260(17) 0.8272(2) 0.74254(19) 0.0322(7) Uani 1.000000 .
N00P N 0.60383(17) 0.84966(19) 0.77280(18) 0.0304(7) Uani 1.000000 .
F00Q F 0.69007(18) 0.4381(2) 1.0806(3) 0.1167(15) Uani 1.000000 .
C00R C 0.34817(19) 0.7468(2) 0.69918(19) 0.0297(7) Uani 1.000000 .
C00S C 0.4051(2) 0.6843(2) 0.6680(2) 0.0304(8) Uani 1.000000 .
C00T C 0.7339(2) 0.6868(3) 0.9029(2) 0.0321(8) Uani 1.000000 .
C00U C 0.26810(19) 0.7268(2) 0.6825(2) 0.0308(7) Uani 1.000000 .
C00V C 0.57819(19) 0.7410(2) 0.88352(19) 0.0290(7) Uani 1.000000 .
C00W C 0.2481(2) 0.6404(2) 0.6353(2) 0.0313(8) Uani 1.000000 .
C00X C 0.6835(2) 0.6458(3) 0.9540(2) 0.0338(8) Uani 1.000000 .
H00X H 0.7011(2) 0.5985(3) 0.9946(2) 0.0406(10) Uiso 1.000000 R
C00Y C 0.2150(2) 0.7915(3) 0.7121(2) 0.0355(8) Uani 1.000000 .
H00Y H 0.1609(2) 0.7804(3) 0.7014(2) 0.0426(10) Uiso 1.000000 R
C00Z C 0.63250(19) 0.7846(2) 0.8314(2) 0.0291(7) Uani 1.000000 .
C010 C 0.6038(2) 0.6744(2) 0.9462(2) 0.0320(8) Uani 1.000000 .
C011 C 0.71142(19) 0.7594(2) 0.8417(2) 0.0293(7) Uani 1.000000 .
C012 C 0.4515(2) 0.7313(3) 0.9166(2) 0.0356(8) Uani 1.000000 .
H012 H 0.3986(2) 0.7498(3) 0.9065(2) 0.0427(10) Uiso 1.000000 R
C013 C 0.5476(2) 0.6365(3) 0.9959(2) 0.0364(8) Uani 1.000000 .
H013 H 0.5620(2) 0.5910(3) 1.0394(2) 0.0436(10) Uiso 1.000000 R
C014 C 0.0400(2) 0.5806(3) 0.6350(3) 0.0515(11) Uani 1.000000 .
H014 H 0.0049(2) 0.5554(3) 0.6725(3) 0.0618(13) Uiso 1.000000 R
F015 F 0.8468(2) 0.3518(2) 1.0384(4) 0.151(2) Uani 1.000000 .
C016 C 0.5339(2) 0.6567(3) 0.6510(2) 0.0352(8) Uani 1.000000 .
H016 H 0.5867(2) 0.6764(3) 0.6586(2) 0.0423(10) Uiso 1.000000 R
C017 C 0.3823(2) 0.5992(2) 0.6254(2) 0.0316(8) Uani 1.000000 .
C018 C 0.5162(2) 0.5699(3) 0.6088(2) 0.0366(8) Uani 1.000000 .
H018 H 0.5565(2) 0.5310(3) 0.5896(2) 0.0439(10) Uiso 1.000000 R
C019 C 0.7620(2) 0.8078(3) 0.7914(2) 0.0338(8) Uani 1.000000 .
H019 H 0.8158(2) 0.7932(3) 0.7965(2) 0.0405(10) Uiso 1.000000 R
F01A F 0.7454(3) 0.4106(3) 0.9671(2) 0.157(2) Uani 1.000000 .
C01B C 0.4718(2) 0.6654(3) 0.9815(2) 0.0381(9) Uani 1.000000 .
H01B H 0.4335(2) 0.6408(3) 1.0154(2) 0.0457(11) Uiso 1.000000 R
C01C C 0.4409(2) 0.5414(3) 0.5955(2) 0.0374(9) Uani 1.000000 .
H01C H 0.4280(2) 0.4829(3) 0.5662(2) 0.0448(10) Uiso 1.000000 R
C01D C 0.3006(2) 0.5782(3) 0.6104(2) 0.0342(8) Uani 1.000000 .
H01D H 0.2841(2) 0.5200(3) 0.5828(2) 0.0410(10) Uiso 1.000000 R
C01E C 0.8369(2) 0.6030(3) 0.8408(2) 0.0428(9) Uani 1.000000 .
H01E H 0.8013(2) 0.5918(3) 0.7927(2) 0.0514(11) Uiso 1.000000 R
C01F C 0.6536(2) 0.8952(3) 0.7266(2) 0.0328(8) Uani 1.000000 .
H01F H 0.6340(2) 0.9422(3) 0.6867(2) 0.0393(9) Uiso 1.000000 R
C01G C 0.9107(2) 0.5692(3) 0.8420(3) 0.0469(10) Uani 1.000000 .
H01G H 0.9266(2) 0.5340(3) 0.7948(3) 0.0563(12) Uiso 1.000000 R
C01H C 0.2415(2) 0.8713(3) 0.7571(2) 0.0389(9) Uani 1.000000 .
H01H H 0.2060(2) 0.9151(3) 0.7791(2) 0.0467(11) Uiso 1.000000 R
C01I C 0.1171(2) 0.5896(3) 0.6621(3) 0.0443(10) Uani 1.000000 .
H01I H 0.1355(2) 0.5708(3) 0.7180(3) 0.0532(12) Uiso 1.000000 R
C01J C 0.9626(2) 0.5857(3) 0.9114(2) 0.0431(10) Uani 1.000000 .
H01J H 1.0144(2) 0.5627(3) 0.9124(2) 0.0517(11) Uiso 1.000000 R
C01K C 0.0130(2) 0.6075(3) 0.5547(3) 0.0494(11) Uani 1.000000 .
H01K H -0.0407(2) 0.6028(3) 0.5368(3) 0.0593(13) Uiso 1.000000 R
C01L C 0.7327(2) 0.8768(3) 0.7345(2) 0.0364(8) Uani 1.000000 .
H01L H 0.7665(2) 0.9114(3) 0.7010(2) 0.0436(10) Uiso 1.000000 R
C01M C 0.8629(2) 0.6684(3) 0.9761(2) 0.0381(9) Uani 1.000000 .
H01M H 0.8456(2) 0.7024(3) 1.0232(2) 0.0457(11) Uiso 1.000000 R
C01N C 0.9382(2) 0.6361(3) 0.9790(2) 0.0400(9) Uani 1.000000 .
H01N H 0.9731(2) 0.6486(3) 1.0274(2) 0.0480(11) Uiso 1.000000 R
C01O C 0.3213(2) 0.8870(3) 0.7699(2) 0.0370(9) Uani 1.000000 .
H01O H 0.3392(2) 0.9432(3) 0.7998(2) 0.0444(10) Uiso 1.000000 R
C01P C 0.1422(2) 0.6504(3) 0.5285(2) 0.0421(10) Uani 1.000000 .
H01P H 0.1785(2) 0.6740(3) 0.4916(2) 0.0505(12) Uiso 1.000000 R
C01Q C 0.0649(3) 0.6418(3) 0.4998(3) 0.0516(11) Uani 1.000000 .
H01Q H 0.0476(3) 0.6592(3) 0.4433(3) 0.0620(13) Uiso 1.000000 R
F01R F 0.7919(4) 0.3793(4) 1.1545(3) 0.175(3) Uani 1.000000 .


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
Cu01 Cl02 2.2388(10) . ?
Cu01 N00L 2.220(3) . ?
Cu01 N00M 2.084(3) . ?
Cu01 N00O 2.005(3) . ?
Cu01 N00P 2.003(3) . ?
P003 F006 1.617(2) . ?
P003 F008 1.592(2) . ?
P003 F009 1.590(2) . ?
P003 F00B 1.587(2) . ?
P003 F00C 1.597(2) . ?
P003 F00E 1.591(2) . ?
P004 F007 1.606(2) . ?
P004 F00A 1.594(2) . ?
P004 F00D 1.601(2) . ?
P004 F00F 1.589(3) . ?
P004 F00G 1.593(3) . ?
P004 F00H 1.585(2) . ?
P005 F00I 1.590(3) . ?
P005 F00J 1.588(3) . ?
P005 F00Q 1.547(3) . ?
P005 F015 1.540(4) . ?
P005 F01A 1.528(4) . ?
P005 F01R 1.507(4) . ?
N00K C00T 1.459(4) . ?
N00K C01E 1.354(5) . ?
N00K C01M 1.329(4) . ?
N00L C00S 1.361(4) . ?
N00L C016 1.323(4) . ?
N00M C00V 1.361(4) . ?
N00M C012 1.326(4) . ?
N00N C00W 1.459(4) . ?
N00N C01I 1.341(5) . ?
N00N C01P 1.347(5) . ?
N00O C00R 1.356(4) . ?
N00O C01O 1.314(4) . ?
N00P C00Z 1.356(4) . ?
N00P C01F 1.333(4) . ?
C00R C00S 1.431(5) . ?
C00R C00U 1.415(5) . ?
C00S C017 1.399(5) . ?
C00T C00X 1.362(5) . ?
C00T C011 1.427(5) . ?
C00U C00W 1.438(5) . ?
C00U C00Y 1.392(5) . ?
C00V C00Z 1.434(4) . ?
C00V C010 1.399(5) . ?
C00W C01D 1.335(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.429(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C01H 1.372(5) . ?
C00Z C011 1.405(4) . ?
C010 C013 1.402(5) . ?
C011 C019 1.401(5) . ?
C012 H012 0.9500 . ?
C012 C01B 1.396(5) . ?
C013 H013 0.9500 . ?
C013 C01B 1.371(5) . ?
C014 H014 0.9500 . ?
C014 C01I 1.371(5) . ?
C014 C01K 1.367(6) . ?
C016 H016 0.9500 . ?
C016 C018 1.397(5) . ?
C017 C01C 1.405(5) . ?
C017 C01D 1.441(5) . ?
C018 H018 0.9500 . ?
C018 C01C 1.361(5) . ?
C019 H019 0.9500 . ?
C019 C01L 1.380(5) . ?
C01B H01B 0.9500 . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01G 1.359(5) . ?
C01F H01F 0.9500 . ?
C01F C01L 1.388(5) . ?
C01G H01G 0.9500 . ?
C01G C01J 1.376(6) . ?
C01H H01H 0.9500 . ?
C01H C01O 1.395(5) . ?
C01I H01I 0.9500 . ?
C01J H01J 0.9500 . ?
C01J C01N 1.373(5) . ?
C01K H01K 0.9500 . ?
C01K C01Q 1.384(6) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01M C01N 1.374(5) . ?
C01N H01N 0.9500 . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C01Q 1.379(6) . ?
C01Q H01Q 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
N00L Cu01 Cl02 115.90(8) . . ?
N00M Cu01 Cl02 153.39(8) . . ?
N00M Cu01 N00L 90.71(10) . . ?
N00O Cu01 Cl02 92.04(9) . . ?
N00O Cu01 N00L 79.06(11) . . ?
N00O Cu01 N00M 93.92(12) . . ?
N00P Cu01 Cl02 95.19(8) . . ?
N00P Cu01 N00L 95.19(11) . . ?
N00P Cu01 N00M 80.86(11) . . ?
N00P Cu01 N00O 172.24(12) . . ?
F008 P003 F006 179.82(13) . . ?
F009 P003 F006 89.21(12) . . ?
F009 P003 F008 90.85(13) . . ?
F00B P003 F006 89.33(11) . . ?
F00B P003 F008 90.84(12) . . ?
F00B P003 F009 90.73(13) . . ?
F00C P003 F006 90.48(12) . . ?
F00C P003 F008 89.46(13) . . ?
F00C P003 F009 179.43(14) . . ?
F00C P003 F00B 89.75(13) . . ?
F00E P003 F006 89.30(12) . . ?
F00E P003 F008 90.53(13) . . ?
F00E P003 F009 90.09(14) . . ?
F00E P003 F00B 178.39(14) . . ?
F00E P003 F00C 89.43(13) . . ?
F00A P004 F007 89.51(12) . . ?
F00D P004 F007 89.79(12) . . ?
F00D P004 F00A 179.27(13) . . ?
F00F P004 F007 89.13(13) . . ?
F00F P004 F00A 89.96(13) . . ?
F00F P004 F00D 89.82(14) . . ?
F00G P004 F007 89.74(14) . . ?
F00G P004 F00A 89.94(14) . . ?
F00G P004 F00D 90.27(14) . . ?
F00G P004 F00F 178.87(15) . . ?
F00H P004 F007 179.76(14) . . ?
F00H P004 F00A 90.27(13) . . ?
F00H P004 F00D 90.43(13) . . ?
F00H P004 F00F 90.97(14) . . ?
F00H P004 F00G 90.16(15) . . ?
F00J P005 F00I 179.25(16) . . ?
F00Q P005 F00I 88.21(16) . . ?
F00Q P005 F00J 91.03(16) . . ?
F015 P005 F00I 90.74(17) . . ?
F015 P005 F00J 90.01(17) . . ?
F015 P005 F00Q 177.4(3) . . ?
F01A P005 F00I 89.5(2) . . ?
F01A P005 F00J 90.4(2) . . ?
F01A P005 F00Q 88.1(3) . . ?
F01A P005 F015 89.6(3) . . ?
F01R P005 F00I 89.3(2) . . ?
F01R P005 F00J 90.8(2) . . ?
F01R P005 F00Q 91.4(3) . . ?
F01R P005 F015 90.9(3) . . ?
F01R P005 F01A 178.7(3) . . ?
C01E N00K C00T 117.4(3) . . ?
C01M N00K C00T 121.9(3) . . ?
C01M N00K C01E 120.8(3) . . ?
C00S N00L Cu01 109.5(2) . . ?
C016 N00L Cu01 132.6(2) . . ?
C016 N00L C00S 117.8(3) . . ?
C00V N00M Cu01 110.4(2) . . ?
C012 N00M Cu01 130.9(2) . . ?
C012 N00M C00V 117.7(3) . . ?
C01I N00N C00W 121.5(3) . . ?
C01P N00N C00W 116.7(3) . . ?
C01P N00N C01I 121.8(3) . . ?
C00R N00O Cu01 115.9(2) . . ?
C01O N00O Cu01 124.5(2) . . ?
C01O N00O C00R 119.6(3) . . ?
C00Z N00P Cu01 112.8(2) . . ?
C01F N00P Cu01 128.3(2) . . ?
C01F N00P C00Z 118.2(3) . . ?
C00S C00R N00O 118.5(3) . . ?
C00U C00R N00O 120.9(3) . . ?
C00U C00R C00S 120.6(3) . . ?
C00R C00S N00L 116.9(3) . . ?
C017 C00S N00L 123.0(3) . . ?
C017 C00S C00R 120.1(3) . . ?
C00X C00T N00K 118.9(3) . . ?
C011 C00T N00K 118.0(3) . . ?
C011 C00T C00X 123.0(3) . . ?
C00W C00U C00R 116.6(3) . . ?
C00Y C00U C00R 118.3(3) . . ?
C00Y C00U C00W 125.1(3) . . ?
C00Z C00V N00M 116.3(3) . . ?
C010 C00V N00M 123.6(3) . . ?
C010 C00V C00Z 120.1(3) . . ?
C00U C00W N00N 117.0(3) . . ?
C01D C00W N00N 119.4(3) . . ?
C01D C00W C00U 123.4(3) . . ?
H00X C00X C00T 120.2(2) . . ?
C010 C00X C00T 119.6(3) . . ?
C010 C00X H00X 120.2(2) . . ?
H00Y C00Y C00U 120.3(2) . . ?
C01H C00Y C00U 119.5(3) . . ?
C01H C00Y H00Y 120.3(2) . . ?
C00V C00Z N00P 116.9(3) . . ?
C011 C00Z N00P 122.7(3) . . ?
C011 C00Z C00V 120.3(3) . . ?
C00X C010 C00V 119.3(3) . . ?
C013 C010 C00V 116.9(3) . . ?
C013 C010 C00X 123.8(3) . . ?
C00Z C011 C00T 117.4(3) . . ?
C019 C011 C00T 125.1(3) . . ?
C019 C011 C00Z 117.5(3) . . ?
H012 C012 N00M 118.6(2) . . ?
C01B C012 N00M 122.8(3) . . ?
C01B C012 H012 118.6(2) . . ?
H013 C013 C010 120.2(2) . . ?
C01B C013 C010 119.6(3) . . ?
C01B C013 H013 120.2(2) . . ?
C01I C014 H014 119.6(3) . . ?
C01K C014 H014 119.6(3) . . ?
C01K C014 C01I 120.8(4) . . ?
H016 C016 N00L 118.5(2) . . ?
C018 C016 N00L 123.0(3) . . ?
C018 C016 H016 118.5(2) . . ?
C01C C017 C00S 117.4(3) . . ?
C01D C017 C00S 118.8(3) . . ?
C01D C017 C01C 123.7(3) . . ?
H018 C018 C016 120.3(2) . . ?
C01C C018 C016 119.5(3) . . ?
C01C C018 H018 120.3(2) . . ?
H019 C019 C011 120.3(2) . . ?
C01L C019 C011 119.4(3) . . ?
C01L C019 H019 120.3(2) . . ?
C013 C01B C012 119.5(3) . . ?
H01B C01B C012 120.3(2) . . ?
H01B C01B C013 120.3(2) . . ?
C018 C01C C017 119.4(3) . . ?
H01C C01C C017 120.3(2) . . ?
H01C C01C C018 120.3(2) . . ?
C017 C01D C00W 120.2(3) . . ?
H01D C01D C00W 119.9(2) . . ?
H01D C01D C017 119.9(2) . . ?
H01E C01E N00K 120.0(2) . . ?
C01G C01E N00K 120.1(4) . . ?
C01G C01E H01E 120.0(2) . . ?
H01F C01F N00P 118.61(19) . . ?
C01L C01F N00P 122.8(3) . . ?
C01L C01F H01F 118.6(2) . . ?
H01G C01G C01E 120.0(2) . . ?
C01J C01G C01E 120.1(4) . . ?
C01J C01G H01G 120.0(2) . . ?
H01H C01H C00Y 120.5(2) . . ?
C01O C01H C00Y 119.0(3) . . ?
C01O C01H H01H 120.5(2) . . ?
C014 C01I N00N 119.2(4) . . ?
H01I C01I N00N 120.4(2) . . ?
H01I C01I C014 120.4(3) . . ?
H01J C01J C01G 120.5(2) . . ?
C01N C01J C01G 118.9(4) . . ?
C01N C01J H01J 120.5(2) . . ?
H01K C01K C014 120.4(3) . . ?
C01Q C01K C014 119.1(4) . . ?
C01Q C01K H01K 120.4(2) . . ?
C01F C01L C019 119.3(3) . . ?
H01L C01L C019 120.3(2) . . ?
H01L C01L C01F 120.3(2) . . ?
H01M C01M N00K 119.7(2) . . ?
C01N C01M N00K 120.7(4) . . ?
C01N C01M H01M 119.7(2) . . ?
C01M C01N C01J 119.5(4) . . ?
H01N C01N C01J 120.3(2) . . ?
H01N C01N C01M 120.3(2) . . ?
C01H C01O N00O 122.8(3) . . ?
H01O C01O N00O 118.6(2) . . ?
H01O C01O C01H 118.6(2) . . ?
H01P C01P N00N 120.0(2) . . ?
C01Q C01P N00N 120.0(4) . . ?
C01Q C01P H01P 120.0(3) . . ?
C01P C01Q C01K 119.0(4) . . ?
H01Q C01Q C01K 120.5(2) . . ?
H01Q C01Q C01P 120.5(3) . . ?


_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_exp_2203
_database_code_depnum_ccdc_archive 'CCDC 2208240'
loop_
_audit_author_name
_audit_author_address
'Jiehao Du'
;Sun Yet
China
;
_audit_update_record             
;
2022-09-20 deposited with the CCDC.	2023-03-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C17 H12 N3'
_chemical_formula_sum            'C17 H12 Cl N3'
_chemical_formula_weight         293.75
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     RED
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'
Cl Cl 0.3639 0.7018 '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                   6.9329(7)
_cell_length_b                   10.2901(14)
_cell_length_c                   11.7596(14)
_cell_angle_alpha                98.018(11)
_cell_angle_beta                 98.510(9)
_cell_angle_gamma                96.695(10)
_cell_volume                     813.48(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1881
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      73.0480
_cell_measurement_theta_min      3.8150
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    2.039
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4388
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        62.999
_diffrn_reflns_theta_max         62.999
_diffrn_reflns_theta_min         4.382
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -35.00   1.00    4.00    --  -41.14 -38.00 150.00   80
  2  ω   -113.00  -8.00   1.00    4.00    --  -41.14 -19.00-150.00  105
  3  ω    -92.00  -4.00   1.00    4.00    --  -41.14 125.00 -60.00   88
  4  ω     25.00  50.00   1.00    4.00    --   41.14-125.00 120.00   25
  5  ω     41.00  87.00   1.00    4.00    --   41.14-125.00-150.00   46
  6  ω     45.00 109.00   1.00   16.00    --  106.54 -94.00 -30.00   64
  7  ω     79.00 174.00   1.00   16.00    --  106.54  30.00   0.00   95
  8  ω     48.00  81.00   1.00   16.00    --  106.54 -45.00 -60.00   33
  9  ω     34.00 117.00   1.00   16.00    --  106.54-125.00-180.00   83
 10  ω     87.00 174.00   1.00   16.00    --  106.54  45.00-120.00   87
 11  ω     35.00 134.00   1.00   16.00    --  106.54 -61.00 150.00   99
 12  ω    104.00 174.00   1.00   16.00    --  106.54 125.00-180.00   70
 13  ω     79.00 109.00   1.00   16.00    --  106.54  61.00 -60.00   30
 14  ω    140.00 172.00   1.00   16.00    --  106.54  61.00 -60.00   32
 15  ω     35.00  62.00   1.00   16.00    --  106.54 -61.00   0.00   27
 16  ω     74.00 109.00   1.00   16.00    --  106.54 -94.00-120.00   35
 17  ω     90.00 130.00   1.00   16.00    --  106.54 -61.00   0.00   40
 18  ω     97.00 159.00   1.00   16.00    --  106.54  30.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1360029000
_diffrn_orient_matrix_UB_12      -0.0186911000
_diffrn_orient_matrix_UB_13      -0.0916679000
_diffrn_orient_matrix_UB_21      -0.1721026000
_diffrn_orient_matrix_UB_22      0.0081223000
_diffrn_orient_matrix_UB_23      -0.0967596000
_diffrn_orient_matrix_UB_31      0.0581190000
_diffrn_orient_matrix_UB_32      0.1513319000
_diffrn_orient_matrix_UB_33      0.0154769000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2024
_reflns_number_total             2544
_reflns_odcompleteness_completeness 99.24
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2544
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.1000
_refine_ls_restrained_S_all      1.072
_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)+(0.1879P)²+0.4580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2689
_refine_ls_wR_factor_ref         0.2833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl1(0.85) Cl1A(0.15)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17)
;
_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
Cl1 Cl 0.4561(2) 0.80869(14) 0.64944(11) 0.0615(5) Uani 0.85 1 d . . P . .
Cl1A Cl 0.3258(14) 1.0020(10) 0.4988(8) 0.072(2) Uani 0.15 1 d . . P . .
N1 N 0.7519(5) 0.5837(3) -0.1337(3) 0.0467(9) Uani 1 1 d . . . . .
N2 N 0.6753(5) 0.3145(4) -0.1857(3) 0.0521(10) Uani 1 1 d . . . . .
N3 N 0.8047(5) 0.5529(3) 0.2835(3) 0.0457(9) Uani 1 1 d . . . . .
C1 C 0.7484(5) 0.5135(4) -0.0444(4) 0.0382(9) Uani 1 1 d . . . . .
C2 C 0.7867(6) 0.7151(5) -0.1069(5) 0.0539(11) Uani 1 1 d . . . . .
H2 H 0.7901 0.7644 -0.1673 0.065 Uiso 1 1 calc R . . . .
C3 C 0.8185(6) 0.7836(4) 0.0077(4) 0.0483(11) Uani 1 1 d . . . . .
H3 H 0.8423 0.8757 0.0219 0.058 Uiso 1 1 calc R . . . .
C4 C 0.8143(5) 0.7136(4) 0.0983(4) 0.0440(10) Uani 1 1 d . . . . .
H4 H 0.8339 0.7575 0.1746 0.053 Uiso 1 1 calc R . . . .
C5 C 0.7801(5) 0.5742(4) 0.0744(4) 0.0402(9) Uani 1 1 d . . . . .
C6 C 0.7728(5) 0.4910(4) 0.1620(4) 0.0416(9) Uani 1 1 d . . . . .
C7 C 0.7378(6) 0.3575(4) 0.1373(4) 0.0456(10) Uani 1 1 d . . . . .
H7 H 0.7351 0.3071 0.1970 0.055 Uiso 1 1 calc R . . . .
C8 C 0.7048(5) 0.2937(4) 0.0183(4) 0.0450(10) Uani 1 1 d . . . . .
C9 C 0.6703(6) 0.1542(4) -0.0101(5) 0.0531(11) Uani 1 1 d . . . . .
H9 H 0.6707 0.1013 0.0478 0.064 Uiso 1 1 calc R . . . .
C10 C 0.6364(7) 0.0987(4) -0.1255(5) 0.0562(12) Uani 1 1 d . . . . .
H10 H 0.6114 0.0072 -0.1473 0.067 Uiso 1 1 calc R . . . .
C11 C 0.6398(7) 0.1806(5) -0.2088(5) 0.0578(12) Uani 1 1 d . . . . .
H11 H 0.6160 0.1409 -0.2865 0.069 Uiso 1 1 calc R . . . .
C12 C 0.7086(5) 0.3693(4) -0.0715(4) 0.0430(10) Uani 1 1 d . . . . .
C13 C 0.6473(7) 0.5620(4) 0.3373(4) 0.0538(11) Uani 1 1 d . . . . .
H13 H 0.5215 0.5277 0.2977 0.065 Uiso 1 1 calc R . . . .
C14 C 0.6742(9) 0.6226(6) 0.4514(5) 0.0686(14) Uani 1 1 d . . . . .
H14 H 0.5667 0.6290 0.4896 0.082 Uiso 1 1 calc R . . . .
C15 C 0.8622(10) 0.6741(6) 0.5092(5) 0.0753(16) Uani 1 1 d . . . . .
H15 H 0.8817 0.7164 0.5860 0.090 Uiso 1 1 calc R . . . .
C16 C 1.0207(9) 0.6619(6) 0.4516(5) 0.0743(15) Uani 1 1 d . . . . .
H16 H 1.1477 0.6952 0.4900 0.089 Uiso 1 1 calc R . . . .
C17 C 0.9904(7) 0.6008(5) 0.3378(4) 0.0546(11) Uani 1 1 d . . . . .
H17 H 1.0962 0.5924 0.2984 0.065 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1A Cl1A 2.417(18) 2_676 ?
N1 C1 1.356(6) . ?
N1 C2 1.330(6) . ?
N2 C11 1.353(6) . ?
N2 C12 1.357(6) . ?
N3 C6 1.455(5) . ?
N3 C13 1.346(6) . ?
N3 C17 1.352(6) . ?
C1 C5 1.422(6) . ?
C1 C12 1.458(6) . ?
C2 C3 1.404(7) . ?
C3 C4 1.369(6) . ?
C4 C5 1.408(6) . ?
C5 C6 1.431(6) . ?
C6 C7 1.350(6) . ?
C7 C8 1.433(6) . ?
C8 C9 1.412(6) . ?
C8 C12 1.398(7) . ?
C9 C10 1.371(7) . ?
C10 C11 1.379(8) . ?
C13 C14 1.374(7) . ?
C14 C15 1.385(9) . ?
C15 C16 1.382(9) . ?
C16 C17 1.373(7) . ?

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
C2 N1 C1 117.4(4) . . ?
C11 N2 C12 116.1(4) . . ?
C13 N3 C6 118.6(4) . . ?
C13 N3 C17 122.4(4) . . ?
C17 N3 C6 119.0(3) . . ?
N1 C1 C5 123.0(4) . . ?
N1 C1 C12 118.5(4) . . ?
C5 C1 C12 118.5(4) . . ?
N1 C2 C3 123.6(4) . . ?
C4 C3 C2 119.4(4) . . ?
C3 C4 C5 119.1(4) . . ?
C1 C5 C6 118.6(3) . . ?
C4 C5 C1 117.5(4) . . ?
C4 C5 C6 123.9(4) . . ?
C5 C6 N3 118.7(3) . . ?
C7 C6 N3 118.2(4) . . ?
C7 C6 C5 123.1(4) . . ?
C6 C7 C8 119.5(4) . . ?
C9 C8 C7 120.8(4) . . ?
C12 C8 C7 120.3(4) . . ?
C12 C8 C9 118.9(4) . . ?
C10 C9 C8 118.3(5) . . ?
C9 C10 C11 119.1(4) . . ?
N2 C11 C10 124.8(4) . . ?
N2 C12 C1 117.1(4) . . ?
N2 C12 C8 122.8(4) . . ?
C8 C12 C1 120.1(4) . . ?
N3 C13 C14 119.4(5) . . ?
C13 C14 C15 119.7(5) . . ?
C16 C15 C14 119.4(5) . . ?
C17 C16 C15 119.9(5) . . ?
N3 C17 C16 119.2(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.053 0.029 0.258 42.4 15.2 ?
2 0.053 -0.029 0.742 42.4 15.2 ?


_olex2_date_sample_data_collection 2021-10-01
_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 1.853
_oxdiff_exptl_absorpt_empirical_full_min 0.448
