# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_cu_0825_6_0m
_database_code_depnum_ccdc_archive 'CCDC 2026792'
loop_
_audit_author_name
_audit_author_address
'Haoyuan Wang'
;Sichuan University
China
;
_audit_update_record             
;
2020-09-02 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 Cl N5'
_chemical_formula_sum            'C26 H20 Cl N5'
_chemical_formula_weight         437.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   8.9375(3)
_cell_length_b                   10.2919(3)
_cell_length_c                   11.4557(4)
_cell_angle_alpha                89.084(2)
_cell_angle_beta                 88.820(2)
_cell_angle_gamma                81.768(2)
_cell_volume                     1042.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6339
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      74.49
_cell_measurement_theta_min      3.86
_shelx_estimated_absorpt_T_max   0.839
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1385 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8478.
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    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20436
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.677
_diffrn_reflns_theta_min         3.860
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_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                3438
_reflns_number_total             4238
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4238
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0400
_refine_ls_restrained_S_all      1.038
_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)+(0.0421P)²+0.5210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1014
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00P(H00A,H00B), C00V(H00D,H00E)
2.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00H(H00H), C00I(H00I), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U)
2.c Idealised Me refined as rotating group:
 C00W(H00F,H00G,H00J)
;
_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
Cl01 Cl 1.06350(5) 0.25411(4) 0.37783(4) 0.02670(13) Uani 1 1 d . . . . .
N002 N 0.90189(17) 0.46634(14) 0.30027(13) 0.0206(3) Uani 1 1 d . . . . .
N003 N 0.67349(17) 0.86102(14) -0.11791(13) 0.0210(3) Uani 1 1 d . . . . .
N004 N 0.84898(17) 0.39388(14) 0.49581(13) 0.0216(3) Uani 1 1 d . . . . .
N005 N 0.64721(17) 0.53908(14) 0.59054(13) 0.0209(3) Uani 1 1 d . . . . .
N006 N 0.60105(17) 0.69496(14) 0.44964(13) 0.0222(3) Uani 1 1 d . . . . .
C007 C 0.7457(2) 0.50150(17) 0.50027(15) 0.0197(3) Uani 1 1 d . . . . .
C008 C 0.79570(19) 0.57403(16) 0.30642(15) 0.0187(3) Uani 1 1 d . . . . .
C009 C 0.71494(19) 0.59714(16) 0.41213(15) 0.0192(3) Uani 1 1 d . . . . .
C00A C 0.7685(2) 0.65427(16) 0.19891(15) 0.0197(4) Uani 1 1 d . . . . .
C00B C 0.92182(19) 0.38788(16) 0.39347(15) 0.0199(4) Uani 1 1 d . . . . .
C00C C 0.6381(2) 0.74651(17) 0.18769(15) 0.0210(4) Uani 1 1 d . . . . .
H00C H 0.569689 0.762704 0.252109 0.025 Uiso 1 1 calc R U . . .
C00D C 0.6818(2) 1.00415(16) -0.27190(15) 0.0206(4) Uani 1 1 d . . . . .
C00E C 0.5406(2) 0.95050(17) -0.27519(15) 0.0208(4) Uani 1 1 d . . . . .
C00F C 0.5391(2) 0.86373(17) -0.17916(15) 0.0210(4) Uani 1 1 d . . . . .
C00G C 0.7602(2) 0.94765(16) -0.17336(15) 0.0206(4) Uani 1 1 d . . . . .
C00H C 0.8700(2) 0.63565(17) 0.10359(15) 0.0222(4) Uani 1 1 d . . . . .
H00H H 0.959807 0.574469 0.110165 0.027 Uiso 1 1 calc R U . . .
C00I C 0.4154(2) 0.97209(18) -0.34821(16) 0.0239(4) Uani 1 1 d . . . . .
H00I H 0.414270 1.030640 -0.413240 0.029 Uiso 1 1 calc R U . . .
C00J C 0.7083(2) 0.79344(17) -0.01087(15) 0.0204(4) Uani 1 1 d . . . . .
C00K C 0.6082(2) 0.81416(17) 0.08367(16) 0.0224(4) Uani 1 1 d . . . . .
H00K H 0.518413 0.875330 0.076719 0.027 Uiso 1 1 calc R U . . .
C00L C 0.8988(2) 0.98083(17) -0.14132(16) 0.0238(4) Uani 1 1 d . . . . .
H00L H 0.949354 0.942864 -0.074188 0.029 Uiso 1 1 calc R U . . .
C00M C 0.8413(2) 0.70499(17) 0.00039(16) 0.0225(4) Uani 1 1 d . . . . .
H00M H 0.911916 0.692544 -0.062952 0.027 Uiso 1 1 calc R U . . .
C00N C 0.5658(2) 0.65572(17) 0.55501(16) 0.0230(4) Uani 1 1 d . . . . .
H00N H 0.490076 0.704160 0.602749 0.028 Uiso 1 1 calc R U . . .
C00O C 0.7470(2) 1.09531(17) -0.34086(16) 0.0248(4) Uani 1 1 d . . . . .
H00O H 0.696908 1.134243 -0.407810 0.030 Uiso 1 1 calc R U . . .
C00P C 0.6254(2) 0.46653(18) 0.69924(15) 0.0231(4) Uani 1 1 d . . . . .
H00A H 0.635546 0.371724 0.681839 0.028 Uiso 1 1 calc R U . . .
H00B H 0.521215 0.494030 0.729261 0.028 Uiso 1 1 calc R U . . .
C00Q C 0.4176(2) 0.79600(18) -0.15498(16) 0.0254(4) Uani 1 1 d . . . . .
H00Q H 0.418731 0.736441 -0.090681 0.031 Uiso 1 1 calc R U . . .
C00R C 0.2945(2) 0.81893(19) -0.22862(17) 0.0274(4) Uani 1 1 d . . . . .
H00R H 0.209801 0.774428 -0.214102 0.033 Uiso 1 1 calc R U . . .
C00S C 0.2930(2) 0.90633(19) -0.32375(16) 0.0269(4) Uani 1 1 d . . . . .
H00S H 0.206979 0.920781 -0.372165 0.032 Uiso 1 1 calc R U . . .
C00T C 0.9602(2) 1.07148(18) -0.21119(17) 0.0268(4) Uani 1 1 d . . . . .
H00T H 1.055062 1.095960 -0.191660 0.032 Uiso 1 1 calc R U . . .
C00U C 0.8857(2) 1.12786(18) -0.30996(17) 0.0286(4) Uani 1 1 d . . . . .
H00U H 0.931085 1.189363 -0.356469 0.034 Uiso 1 1 calc R U . . .
C00V C 0.7347(2) 0.4864(2) 0.79294(17) 0.0336(5) Uani 1 1 d . . . . .
H00D H 0.724620 0.580734 0.811998 0.040 Uiso 1 1 calc R U . . .
H00E H 0.839400 0.458210 0.764312 0.040 Uiso 1 1 calc R U . . .
C00W C 0.7040(2) 0.4074(2) 0.90236(17) 0.0348(5) Uani 1 1 d . . . . .
H00F H 0.720612 0.313584 0.884603 0.052 Uiso 1 1 calc R U . . .
H00G H 0.599134 0.432985 0.928857 0.052 Uiso 1 1 calc R U . . .
H00J H 0.772626 0.424996 0.963977 0.052 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
Cl01 C00B 1.7407(17) . ?
N002 C008 1.354(2) . ?
N002 C00B 1.328(2) . ?
N003 C00F 1.400(2) . ?
N003 C00G 1.399(2) . ?
N003 C00J 1.418(2) . ?
N004 C007 1.337(2) . ?
N004 C00B 1.327(2) . ?
N005 C007 1.368(2) . ?
N005 C00N 1.372(2) . ?
N005 C00P 1.466(2) . ?
N006 C009 1.392(2) . ?
N006 C00N 1.313(2) . ?
C007 C009 1.402(2) . ?
C008 C009 1.403(2) . ?
C008 C00A 1.477(2) . ?
C00A C00C 1.400(2) . ?
C00A C00H 1.403(2) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.382(2) . ?
C00D C00E 1.449(3) . ?
C00D C00G 1.414(2) . ?
C00D C00O 1.399(2) . ?
C00E C00F 1.407(2) . ?
C00E C00I 1.401(3) . ?
C00F C00Q 1.393(3) . ?
C00G C00L 1.389(3) . ?
C00H H00H 0.9500 . ?
C00H C00M 1.381(2) . ?
C00I H00I 0.9500 . ?
C00I C00S 1.388(3) . ?
C00J C00K 1.390(2) . ?
C00J C00M 1.396(2) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00T 1.385(3) . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00O C00U 1.384(3) . ?
C00P H00A 0.9900 . ?
C00P H00B 0.9900 . ?
C00P C00V 1.502(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.391(3) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.401(3) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00U 1.400(3) . ?
C00U H00U 0.9500 . ?
C00V H00D 0.9900 . ?
C00V H00E 0.9900 . ?
C00V C00W 1.524(3) . ?
C00W H00F 0.9800 . ?
C00W H00G 0.9800 . ?
C00W H00J 0.9800 . ?

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
C00B N002 C008 118.35(15) . . ?
C00F N003 C00J 125.73(15) . . ?
C00G N003 C00F 108.33(14) . . ?
C00G N003 C00J 125.60(15) . . ?
C00B N004 C007 110.29(14) . . ?
C007 N005 C00N 105.49(14) . . ?
C007 N005 C00P 127.56(15) . . ?
C00N N005 C00P 126.83(15) . . ?
C00N N006 C009 103.76(14) . . ?
N004 C007 N005 127.00(15) . . ?
N004 C007 C009 126.70(16) . . ?
N005 C007 C009 106.29(15) . . ?
N002 C008 C009 117.74(15) . . ?
N002 C008 C00A 117.13(15) . . ?
C009 C008 C00A 125.04(15) . . ?
N006 C009 C007 109.87(15) . . ?
N006 C009 C008 133.55(15) . . ?
C007 C009 C008 116.51(15) . . ?
C00C C00A C008 121.00(16) . . ?
C00C C00A C00H 118.45(16) . . ?
C00H C00A C008 120.50(16) . . ?
N002 C00B Cl01 114.83(13) . . ?
N004 C00B Cl01 114.90(13) . . ?
N004 C00B N002 130.25(16) . . ?
C00A C00C H00C 119.7 . . ?
C00K C00C C00A 120.54(16) . . ?
C00K C00C H00C 119.7 . . ?
C00G C00D C00E 106.89(15) . . ?
C00O C00D C00E 134.17(17) . . ?
C00O C00D C00G 118.92(17) . . ?
C00F C00E C00D 106.91(15) . . ?
C00I C00E C00D 133.55(16) . . ?
C00I C00E C00F 119.49(17) . . ?
N003 C00F C00E 109.08(15) . . ?
C00Q C00F N003 128.83(16) . . ?
C00Q C00F C00E 122.09(17) . . ?
N003 C00G C00D 108.78(15) . . ?
C00L C00G N003 128.82(16) . . ?
C00L C00G C00D 122.38(16) . . ?
C00A C00H H00H 119.5 . . ?
C00M C00H C00A 120.93(17) . . ?
C00M C00H H00H 119.5 . . ?
C00E C00I H00I 120.6 . . ?
C00S C00I C00E 118.76(17) . . ?
C00S C00I H00I 120.6 . . ?
C00K C00J N003 119.69(16) . . ?
C00K C00J C00M 119.52(16) . . ?
C00M C00J N003 120.79(16) . . ?
C00C C00K C00J 120.53(17) . . ?
C00C C00K H00K 119.7 . . ?
C00J C00K H00K 119.7 . . ?
C00G C00L H00L 121.3 . . ?
C00T C00L C00G 117.30(17) . . ?
C00T C00L H00L 121.3 . . ?
C00H C00M C00J 119.98(17) . . ?
C00H C00M H00M 120.0 . . ?
C00J C00M H00M 120.0 . . ?
N005 C00N H00N 122.7 . . ?
N006 C00N N005 114.55(16) . . ?
N006 C00N H00N 122.7 . . ?
C00D C00O H00O 120.5 . . ?
C00U C00O C00D 118.95(17) . . ?
C00U C00O H00O 120.5 . . ?
N005 C00P H00A 108.7 . . ?
N005 C00P H00B 108.7 . . ?
N005 C00P C00V 114.02(15) . . ?
H00A C00P H00B 107.6 . . ?
C00V C00P H00A 108.7 . . ?
C00V C00P H00B 108.7 . . ?
C00F C00Q H00Q 121.3 . . ?
C00R C00Q C00F 117.43(17) . . ?
C00R C00Q H00Q 121.3 . . ?
C00Q C00R H00R 119.3 . . ?
C00Q C00R C00S 121.34(18) . . ?
C00S C00R H00R 119.3 . . ?
C00I C00S C00R 120.88(17) . . ?
C00I C00S H00S 119.6 . . ?
C00R C00S H00S 119.6 . . ?
C00L C00T H00T 119.3 . . ?
C00L C00T C00U 121.47(18) . . ?
C00U C00T H00T 119.3 . . ?
C00O C00U C00T 120.97(17) . . ?
C00O C00U H00U 119.5 . . ?
C00T C00U H00U 119.5 . . ?
C00P C00V H00D 109.6 . . ?
C00P C00V H00E 109.6 . . ?
C00P C00V C00W 110.45(16) . . ?
H00D C00V H00E 108.1 . . ?
C00W C00V H00D 109.6 . . ?
C00W C00V H00E 109.6 . . ?
C00V C00W H00F 109.5 . . ?
C00V C00W H00G 109.5 . . ?
C00V C00W H00J 109.5 . . ?
H00F C00W H00G 109.5 . . ?
H00F C00W H00J 109.5 . . ?
H00G C00W H00J 109.5 . . ?

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
N002 C008 C009 N006 179.88(18) . . . . ?
N002 C008 C009 C007 -3.7(2) . . . . ?
N002 C008 C00A C00C 163.90(16) . . . . ?
N002 C008 C00A C00H -13.4(2) . . . . ?
N003 C00F C00Q C00R 178.30(17) . . . . ?
N003 C00G C00L C00T -179.14(17) . . . . ?
N003 C00J C00K C00C 178.20(16) . . . . ?
N003 C00J C00M C00H -177.06(16) . . . . ?
N004 C007 C009 N006 -179.36(17) . . . . ?
N004 C007 C009 C008 3.4(3) . . . . ?
N005 C007 C009 N006 1.7(2) . . . . ?
N005 C007 C009 C008 -175.51(15) . . . . ?
N005 C00P C00V C00W -179.92(17) . . . . ?
C007 N004 C00B Cl01 178.33(12) . . . . ?
C007 N004 C00B N002 -3.1(3) . . . . ?
C007 N005 C00N N006 1.2(2) . . . . ?
C007 N005 C00P C00V 84.6(2) . . . . ?
C008 N002 C00B Cl01 -178.73(12) . . . . ?
C008 N002 C00B N004 2.7(3) . . . . ?
C008 C00A C00C C00K -175.20(16) . . . . ?
C008 C00A C00H C00M 176.35(16) . . . . ?
C009 N006 C00N N005 -0.1(2) . . . . ?
C009 C008 C00A C00C -12.7(3) . . . . ?
C009 C008 C00A C00H 170.03(17) . . . . ?
C00A C008 C009 N006 -3.5(3) . . . . ?
C00A C008 C009 C007 172.89(16) . . . . ?
C00A C00C C00K C00J -1.1(3) . . . . ?
C00A C00H C00M C00J -1.1(3) . . . . ?
C00B N002 C008 C009 1.1(2) . . . . ?
C00B N002 C008 C00A -175.76(15) . . . . ?
C00B N004 C007 N005 178.51(17) . . . . ?
C00B N004 C007 C009 -0.2(2) . . . . ?
C00C C00A C00H C00M -1.0(3) . . . . ?
C00D C00E C00F N003 -0.51(19) . . . . ?
C00D C00E C00F C00Q 179.06(16) . . . . ?
C00D C00E C00I C00S -177.46(18) . . . . ?
C00D C00G C00L C00T -0.9(3) . . . . ?
C00D C00O C00U C00T -0.3(3) . . . . ?
C00E C00D C00G N003 0.76(19) . . . . ?
C00E C00D C00G C00L -177.79(16) . . . . ?
C00E C00D C00O C00U 178.01(19) . . . . ?
C00E C00F C00Q C00R -1.2(3) . . . . ?
C00E C00I C00S C00R -0.6(3) . . . . ?
C00F N003 C00G C00D -1.08(19) . . . . ?
C00F N003 C00G C00L 177.35(17) . . . . ?
C00F N003 C00J C00K -52.9(2) . . . . ?
C00F N003 C00J C00M 126.32(19) . . . . ?
C00F C00E C00I C00S -0.3(3) . . . . ?
C00F C00Q C00R C00S 0.3(3) . . . . ?
C00G N003 C00F C00E 1.0(2) . . . . ?
C00G N003 C00F C00Q -178.54(18) . . . . ?
C00G N003 C00J C00K 119.60(19) . . . . ?
C00G N003 C00J C00M -61.2(2) . . . . ?
C00G C00D C00E C00F -0.16(19) . . . . ?
C00G C00D C00E C00I 177.28(19) . . . . ?
C00G C00D C00O C00U -0.4(3) . . . . ?
C00G C00L C00T C00U 0.2(3) . . . . ?
C00H C00A C00C C00K 2.1(3) . . . . ?
C00I C00E C00F N003 -178.37(15) . . . . ?
C00I C00E C00F C00Q 1.2(3) . . . . ?
C00J N003 C00F C00E 174.57(16) . . . . ?
C00J N003 C00F C00Q -5.0(3) . . . . ?
C00J N003 C00G C00D -174.68(16) . . . . ?
C00J N003 C00G C00L 3.8(3) . . . . ?
C00K C00J C00M C00H 2.2(3) . . . . ?
C00L C00T C00U C00O 0.4(3) . . . . ?
C00M C00J C00K C00C -1.0(3) . . . . ?
C00N N005 C007 N004 179.38(17) . . . . ?
C00N N005 C007 C009 -1.72(19) . . . . ?
C00N N005 C00P C00V -99.9(2) . . . . ?
C00N N006 C009 C007 -0.99(19) . . . . ?
C00N N006 C009 C008 175.61(19) . . . . ?
C00O C00D C00E C00F -178.70(19) . . . . ?
C00O C00D C00E C00I -1.3(4) . . . . ?
C00O C00D C00G N003 179.57(15) . . . . ?
C00O C00D C00G C00L 1.0(3) . . . . ?
C00P N005 C007 N004 -4.3(3) . . . . ?
C00P N005 C007 C009 174.59(16) . . . . ?
C00P N005 C00N N006 -175.13(16) . . . . ?
C00Q C00R C00S C00I 0.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
