# 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_0706_5_0m
_database_code_depnum_ccdc_archive 'CCDC 2015608'
loop_
_audit_author_name
_audit_author_address
'Haoyuan Wang'
;Sichuan University
China
;
_audit_update_record             
;
2020-07-11 deposited with the CCDC.	2021-01-18 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        CHP-Cl
_chemical_formula_moiety         'C29 H26 Cl N5'
_chemical_formula_sum            'C29 H26 Cl N5'
_chemical_formula_weight         480.00
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.2831(14)
_cell_length_b                   17.2445(12)
_cell_length_c                   8.2948(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.889(6)
_cell_angle_gamma                90
_cell_volume                     2471.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.60
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.798
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.574
_exptl_absorpt_correction_T_max  0.0846
_exptl_absorpt_correction_T_min  0.0091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1670 before and 0.1162 after correction.
The Ratio of minimum to maximum transmission is 0.1076.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_primary    .
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_unetI/netI     0.1721
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            25198
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.108
_diffrn_reflns_theta_min         3.621
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                2657
_reflns_number_total             4862
_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         0.429
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4862
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1540
_refine_ls_R_factor_gt           0.1128
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2836
_refine_ls_wR_factor_ref         0.3488
_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:
 C00L(H00B,H00D), C00M(H00E,H00G), C00U(H00I,H00J), C00V(H00L,H00M), C00Y(H00T,
 H00U)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00F(H00F), C00H(H00H), C00K(H00K), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00W(H00W),
 C00X(H00X)
2.c Idealised Me refined as rotating group:
 C00Z(H00V,H00Y,H)
;
_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 0.25848(8) 0.54729(8) 1.25091(18) 0.0862(5) Uani 1 1 d . . . . .
N002 N 0.6640(2) 0.6309(2) 0.6608(5) 0.0699(10) Uani 1 1 d . . . . .
N003 N 0.3932(2) 0.8351(2) 1.0495(5) 0.0729(10) Uani 1 1 d . . . . .
N004 N 0.2854(3) 0.8359(2) 1.2018(5) 0.0736(10) Uani 1 1 d . . . . .
N005 N 0.2672(2) 0.6977(3) 1.2355(5) 0.0751(11) Uani 1 1 d . . . . .
N006 N 0.3654(2) 0.6232(3) 1.1048(5) 0.0731(10) Uani 1 1 d . . . . .
C007 C 0.7300(3) 0.6076(3) 0.4316(6) 0.0717(12) Uani 1 1 d . . . . .
C008 C 0.4716(3) 0.6729(3) 0.9523(6) 0.0667(11) Uani 1 1 d . . . . .
C009 C 0.7414(3) 0.6479(3) 0.6938(6) 0.0722(12) Uani 1 1 d . . . . .
C00A C 0.5912(3) 0.5859(3) 0.4145(6) 0.0731(12) Uani 1 1 d . . . . .
H00A H 0.542250 0.583438 0.464631 0.088 Uiso 1 1 calc R U . . .
C00B C 0.6580(3) 0.6058(3) 0.5010(6) 0.0701(11) Uani 1 1 d . . . . .
C00C C 0.5214(3) 0.7330(3) 0.9111(7) 0.0772(13) Uani 1 1 d . . . . .
H00C H 0.511304 0.784100 0.947892 0.093 Uiso 1 1 calc R U . . .
C00D C 0.4028(3) 0.6869(3) 1.0492(6) 0.0674(11) Uani 1 1 d . . . . .
C00E C 0.7852(3) 0.6314(3) 0.5558(7) 0.0766(13) Uani 1 1 d . . . . .
C00F C 0.5853(3) 0.7191(3) 0.8175(7) 0.0731(12) Uani 1 1 d . . . . .
H00F H 0.618783 0.760608 0.790328 0.088 Uiso 1 1 calc R U . . .
C00G C 0.3049(3) 0.7597(3) 1.1804(6) 0.0707(12) Uani 1 1 d . . . . .
C00H C 0.4881(3) 0.5983(3) 0.8981(6) 0.0692(11) Uani 1 1 d . . . . .
H00H H 0.454678 0.556786 0.925847 0.083 Uiso 1 1 calc R U . . .
C00I C 0.3715(3) 0.7591(3) 1.0869(6) 0.0683(11) Uani 1 1 d . . . . .
C00J C 0.6006(3) 0.6450(3) 0.7630(6) 0.0678(11) Uani 1 1 d . . . . .
C00K C 0.5514(3) 0.5834(3) 0.8055(6) 0.0706(11) Uani 1 1 d . . . . .
H00K H 0.561983 0.532142 0.770365 0.085 Uiso 1 1 calc R U . . .
C00L C 0.1263(3) 0.8577(3) 1.0478(7) 0.0797(13) Uani 1 1 d . . . . .
H00B H 0.095896 0.815457 1.096805 0.096 Uiso 1 1 calc R U . . .
H00D H 0.168782 0.833649 0.986631 0.096 Uiso 1 1 calc R U . . .
C00M C 0.1608(3) 0.9071(3) 1.1804(7) 0.0816(14) Uani 1 1 d . . . . .
H00E H 0.118231 0.927311 1.246796 0.098 Uiso 1 1 calc R U . . .
H00G H 0.186774 0.952111 1.130715 0.098 Uiso 1 1 calc R U . . .
C00N C 0.7372(4) 0.5898(3) 0.2663(7) 0.0814(14) Uani 1 1 d . . . . .
H00N H 0.786321 0.590195 0.216486 0.098 Uiso 1 1 calc R U . . .
C00O C 0.3406(3) 0.8781(3) 1.1198(6) 0.0749(12) Uani 1 1 d . . . . .
H00O H 0.340526 0.933175 1.114840 0.090 Uiso 1 1 calc R U . . .
C00P C 0.6713(4) 0.5719(3) 0.1793(7) 0.0836(14) Uani 1 1 d . . . . .
H00P H 0.674805 0.560513 0.067534 0.100 Uiso 1 1 calc R U . . .
C00Q C 0.5994(4) 0.5701(3) 0.2527(7) 0.0824(14) Uani 1 1 d . . . . .
H00Q H 0.554762 0.557655 0.189637 0.099 Uiso 1 1 calc R U . . .
C00R C 0.7756(3) 0.6745(3) 0.8359(7) 0.0783(13) Uani 1 1 d . . . . .
H00R H 0.745483 0.686539 0.927482 0.094 Uiso 1 1 calc R U . . .
C00S C 0.8645(4) 0.6404(4) 0.5627(8) 0.0903(16) Uani 1 1 d . . . . .
H00S H 0.894731 0.629162 0.470846 0.108 Uiso 1 1 calc R U . . .
C00T C 0.3025(3) 0.6326(3) 1.1904(6) 0.0755(13) Uani 1 1 d . . . . .
C00U C 0.2190(3) 0.8661(4) 1.2914(7) 0.0809(14) Uani 1 1 d . . . . .
H00I H 0.237780 0.902883 1.374776 0.097 Uiso 1 1 calc R U . . .
H00J H 0.192960 0.822630 1.346697 0.097 Uiso 1 1 calc R U . . .
C00V C 0.0744(3) 0.9025(4) 0.9315(8) 0.0888(15) Uani 1 1 d . . . . .
H00L H 0.027547 0.919067 0.989333 0.107 Uiso 1 1 calc R U . . .
H00M H 0.102022 0.949923 0.897456 0.107 Uiso 1 1 calc R U . . .
C00W C 0.8996(4) 0.6656(4) 0.7026(9) 0.0944(17) Uani 1 1 d . . . . .
H00W H 0.954284 0.671291 0.707244 0.113 Uiso 1 1 calc R U . . .
C00X C 0.8558(3) 0.6830(4) 0.8390(8) 0.0900(16) Uani 1 1 d . . . . .
H00X H 0.881080 0.700696 0.934519 0.108 Uiso 1 1 calc R U . . .
C00Y C 0.0498(4) 0.8585(5) 0.7841(9) 0.110(2) Uani 1 1 d . . . . .
H00T H 0.016889 0.814340 0.816330 0.132 Uiso 1 1 calc R U . . .
H00U H 0.096221 0.837178 0.731472 0.132 Uiso 1 1 calc R U . . .
C00Z C 0.0047(5) 0.9092(8) 0.6622(12) 0.146(4) Uani 1 1 d . . . . .
H00V H -0.010308 0.877745 0.568383 0.220 Uiso 1 1 calc R U . . .
H00Y H 0.037519 0.952218 0.627584 0.220 Uiso 1 1 calc R U . . .
H H -0.041775 0.929761 0.713075 0.220 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 C00T 1.734(6) . ?
N002 C009 1.392(6) . ?
N002 C00B 1.397(6) . ?
N002 C00J 1.416(6) . ?
N003 C00I 1.400(7) . ?
N003 C00O 1.317(7) . ?
N004 C00G 1.368(7) . ?
N004 C00O 1.388(7) . ?
N004 C00U 1.472(7) . ?
N005 C00G 1.336(7) . ?
N005 C00T 1.333(7) . ?
N006 C00D 1.360(6) . ?
N006 C00T 1.317(7) . ?
C007 C00B 1.380(7) . ?
C007 C00E 1.452(7) . ?
C007 C00N 1.412(8) . ?
C008 C00C 1.392(7) . ?
C008 C00D 1.465(7) . ?
C008 C00H 1.395(7) . ?
C009 C00E 1.411(8) . ?
C009 C00R 1.389(8) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.392(7) . ?
C00A C00Q 1.379(8) . ?
C00C H00C 0.9500 . ?
C00C C00F 1.381(7) . ?
C00D C00I 1.394(7) . ?
C00E C00S 1.381(8) . ?
C00F H00F 0.9500 . ?
C00F C00J 1.383(7) . ?
C00G C00I 1.398(7) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.371(7) . ?
C00J C00K 1.408(7) . ?
C00K H00K 0.9500 . ?
C00L H00B 0.9900 . ?
C00L H00D 0.9900 . ?
C00L C00M 1.506(8) . ?
C00L C00V 1.518(9) . ?
C00M H00E 0.9900 . ?
C00M H00G 0.9900 . ?
C00M C00U 1.526(8) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.374(8) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.393(9) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00X 1.393(8) . ?
C00S H00S 0.9500 . ?
C00S C00W 1.371(9) . ?
C00U H00I 0.9900 . ?
C00U H00J 0.9900 . ?
C00V H00L 0.9900 . ?
C00V H00M 0.9900 . ?
C00V C00Y 1.495(10) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.404(10) . ?
C00X H00X 0.9500 . ?
C00Y H00T 0.9900 . ?
C00Y H00U 0.9900 . ?
C00Y C00Z 1.539(12) . ?
C00Z H00V 0.9800 . ?
C00Z H00Y 0.9800 . ?
C00Z H 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
C009 N002 C00B 108.0(4) . . ?
C009 N002 C00J 126.6(4) . . ?
C00B N002 C00J 125.0(4) . . ?
C00O N003 C00I 103.9(4) . . ?
C00G N004 C00O 105.6(4) . . ?
C00G N004 C00U 126.9(5) . . ?
C00O N004 C00U 127.5(5) . . ?
C00T N005 C00G 110.6(4) . . ?
C00T N006 C00D 118.9(5) . . ?
C00B C007 C00E 107.3(5) . . ?
C00B C007 C00N 119.5(5) . . ?
C00N C007 C00E 133.1(5) . . ?
C00C C008 C00D 121.5(5) . . ?
C00C C008 C00H 118.5(5) . . ?
C00H C008 C00D 120.0(4) . . ?
N002 C009 C00E 108.9(4) . . ?
C00R C009 N002 129.1(5) . . ?
C00R C009 C00E 122.0(5) . . ?
C00B C00A H00A 121.5 . . ?
C00Q C00A H00A 121.5 . . ?
C00Q C00A C00B 117.0(5) . . ?
C007 C00B N002 109.5(4) . . ?
C007 C00B C00A 122.5(5) . . ?
C00A C00B N002 127.9(5) . . ?
C008 C00C H00C 119.6 . . ?
C00F C00C C008 120.8(5) . . ?
C00F C00C H00C 119.6 . . ?
N006 C00D C008 116.6(4) . . ?
N006 C00D C00I 117.2(5) . . ?
C00I C00D C008 126.2(4) . . ?
C009 C00E C007 106.2(5) . . ?
C00S C00E C007 134.6(6) . . ?
C00S C00E C009 119.2(5) . . ?
C00C C00F H00F 119.9 . . ?
C00C C00F C00J 120.2(5) . . ?
C00J C00F H00F 119.9 . . ?
N004 C00G C00I 106.6(4) . . ?
N005 C00G N004 127.0(5) . . ?
N005 C00G C00I 126.3(5) . . ?
C008 C00H H00H 119.3 . . ?
C00K C00H C008 121.5(5) . . ?
C00K C00H H00H 119.3 . . ?
C00D C00I N003 132.8(5) . . ?
C00D C00I C00G 117.2(5) . . ?
C00G C00I N003 110.0(4) . . ?
C00F C00J N002 120.5(5) . . ?
C00F C00J C00K 119.7(5) . . ?
C00K C00J N002 119.8(4) . . ?
C00H C00K C00J 119.4(5) . . ?
C00H C00K H00K 120.3 . . ?
C00J C00K H00K 120.3 . . ?
H00B C00L H00D 107.7 . . ?
C00M C00L H00B 108.8 . . ?
C00M C00L H00D 108.8 . . ?
C00M C00L C00V 113.6(5) . . ?
C00V C00L H00B 108.8 . . ?
C00V C00L H00D 108.8 . . ?
C00L C00M H00E 108.4 . . ?
C00L C00M H00G 108.4 . . ?
C00L C00M C00U 115.4(5) . . ?
H00E C00M H00G 107.5 . . ?
C00U C00M H00E 108.4 . . ?
C00U C00M H00G 108.4 . . ?
C007 C00N H00N 120.8 . . ?
C00P C00N C007 118.3(5) . . ?
C00P C00N H00N 120.8 . . ?
N003 C00O N004 113.9(5) . . ?
N003 C00O H00O 123.0 . . ?
N004 C00O H00O 123.0 . . ?
C00N C00P H00P 119.6 . . ?
C00N C00P C00Q 120.9(5) . . ?
C00Q C00P H00P 119.6 . . ?
C00A C00Q C00P 121.8(5) . . ?
C00A C00Q H00Q 119.1 . . ?
C00P C00Q H00Q 119.1 . . ?
C009 C00R H00R 121.3 . . ?
C009 C00R C00X 117.4(5) . . ?
C00X C00R H00R 121.3 . . ?
C00E C00S H00S 120.1 . . ?
C00W C00S C00E 119.8(6) . . ?
C00W C00S H00S 120.1 . . ?
N005 C00T Cl01 115.4(4) . . ?
N006 C00T Cl01 114.9(4) . . ?
N006 C00T N005 129.7(5) . . ?
N004 C00U C00M 111.7(5) . . ?
N004 C00U H00I 109.3 . . ?
N004 C00U H00J 109.3 . . ?
C00M C00U H00I 109.3 . . ?
C00M C00U H00J 109.3 . . ?
H00I C00U H00J 107.9 . . ?
C00L C00V H00L 108.6 . . ?
C00L C00V H00M 108.6 . . ?
H00L C00V H00M 107.5 . . ?
C00Y C00V C00L 114.8(6) . . ?
C00Y C00V H00L 108.6 . . ?
C00Y C00V H00M 108.6 . . ?
C00S C00W H00W 119.6 . . ?
C00S C00W C00X 120.8(6) . . ?
C00X C00W H00W 119.6 . . ?
C00R C00X C00W 120.8(6) . . ?
C00R C00X H00X 119.6 . . ?
C00W C00X H00X 119.6 . . ?
C00V C00Y H00T 109.1 . . ?
C00V C00Y H00U 109.1 . . ?
C00V C00Y C00Z 112.6(8) . . ?
H00T C00Y H00U 107.8 . . ?
C00Z C00Y H00T 109.1 . . ?
C00Z C00Y H00U 109.1 . . ?
C00Y C00Z H00V 109.5 . . ?
C00Y C00Z H00Y 109.5 . . ?
C00Y C00Z H 109.5 . . ?
H00V C00Z H00Y 109.5 . . ?
H00V C00Z H 109.5 . . ?
H00Y C00Z H 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 C009 C00E C007 3.4(6) . . . . ?
N002 C009 C00E C00S -176.9(5) . . . . ?
N002 C009 C00R C00X 176.6(5) . . . . ?
N002 C00J C00K C00H -176.9(4) . . . . ?
N004 C00G C00I N003 -0.2(5) . . . . ?
N004 C00G C00I C00D 179.8(4) . . . . ?
N005 C00G C00I N003 178.8(4) . . . . ?
N005 C00G C00I C00D -1.2(7) . . . . ?
N006 C00D C00I N003 -179.1(5) . . . . ?
N006 C00D C00I C00G 0.8(6) . . . . ?
C007 C00E C00S C00W 179.2(6) . . . . ?
C007 C00N C00P C00Q -1.0(9) . . . . ?
C008 C00C C00F C00J 0.1(8) . . . . ?
C008 C00D C00I N003 -0.4(8) . . . . ?
C008 C00D C00I C00G 179.6(4) . . . . ?
C008 C00H C00K C00J -0.5(7) . . . . ?
C009 N002 C00B C007 -0.8(6) . . . . ?
C009 N002 C00B C00A -176.9(5) . . . . ?
C009 N002 C00J C00F 57.3(7) . . . . ?
C009 N002 C00J C00K -124.6(5) . . . . ?
C009 C00E C00S C00W -0.4(9) . . . . ?
C009 C00R C00X C00W 0.4(9) . . . . ?
C00B N002 C009 C00E -1.7(6) . . . . ?
C00B N002 C009 C00R -179.8(5) . . . . ?
C00B N002 C00J C00F -114.5(5) . . . . ?
C00B N002 C00J C00K 63.5(6) . . . . ?
C00B C007 C00E C009 -3.8(6) . . . . ?
C00B C007 C00E C00S 176.5(6) . . . . ?
C00B C007 C00N C00P 0.7(8) . . . . ?
C00B C00A C00Q C00P 1.6(8) . . . . ?
C00C C008 C00D N006 -169.5(4) . . . . ?
C00C C008 C00D C00I 11.8(7) . . . . ?
C00C C008 C00H C00K -0.3(7) . . . . ?
C00C C00F C00J N002 177.1(4) . . . . ?
C00C C00F C00J C00K -0.9(7) . . . . ?
C00D N006 C00T Cl01 178.6(3) . . . . ?
C00D N006 C00T N005 -0.4(8) . . . . ?
C00D C008 C00C C00F -178.9(5) . . . . ?
C00D C008 C00H C00K 179.1(4) . . . . ?
C00E C007 C00B N002 2.9(6) . . . . ?
C00E C007 C00B C00A 179.2(5) . . . . ?
C00E C007 C00N C00P -177.3(6) . . . . ?
C00E C009 C00R C00X -1.4(8) . . . . ?
C00E C00S C00W C00X -0.5(10) . . . . ?
C00F C00J C00K C00H 1.2(7) . . . . ?
C00G N004 C00O N003 -0.2(6) . . . . ?
C00G N004 C00U C00M -114.3(6) . . . . ?
C00G N005 C00T Cl01 -178.8(3) . . . . ?
C00G N005 C00T N006 0.1(7) . . . . ?
C00H C008 C00C C00F 0.6(7) . . . . ?
C00H C008 C00D N006 11.1(6) . . . . ?
C00H C008 C00D C00I -167.6(5) . . . . ?
C00I N003 C00O N004 0.1(5) . . . . ?
C00J N002 C009 C00E -174.7(5) . . . . ?
C00J N002 C009 C00R 7.1(9) . . . . ?
C00J N002 C00B C007 172.4(4) . . . . ?
C00J N002 C00B C00A -3.7(8) . . . . ?
C00L C00M C00U N004 59.6(7) . . . . ?
C00L C00V C00Y C00Z -173.9(6) . . . . ?
C00M C00L C00V C00Y 170.4(6) . . . . ?
C00N C007 C00B N002 -175.5(5) . . . . ?
C00N C007 C00B C00A 0.8(8) . . . . ?
C00N C007 C00E C009 174.3(6) . . . . ?
C00N C007 C00E C00S -5.3(11) . . . . ?
C00N C00P C00Q C00A -0.2(9) . . . . ?
C00O N003 C00I C00D -180.0(5) . . . . ?
C00O N003 C00I C00G 0.1(5) . . . . ?
C00O N004 C00G N005 -178.7(5) . . . . ?
C00O N004 C00G C00I 0.3(5) . . . . ?
C00O N004 C00U C00M 64.9(7) . . . . ?
C00Q C00A C00B N002 173.8(5) . . . . ?
C00Q C00A C00B C007 -1.9(7) . . . . ?
C00R C009 C00E C007 -178.3(5) . . . . ?
C00R C009 C00E C00S 1.4(8) . . . . ?
C00S C00W C00X C00R 0.5(10) . . . . ?
C00T N005 C00G N004 179.5(5) . . . . ?
C00T N005 C00G C00I 0.7(7) . . . . ?
C00T N006 C00D C008 -179.0(4) . . . . ?
C00T N006 C00D C00I -0.1(7) . . . . ?
C00U N004 C00G N005 0.6(8) . . . . ?
C00U N004 C00G C00I 179.6(5) . . . . ?
C00U N004 C00O N003 -179.5(5) . . . . ?
C00V C00L C00M C00U -174.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
