# Electronic Supplementary Material (ESI) for ChemComm.
# 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. 
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#######################################################################

data_cu_7_4_s_0m
_database_code_depnum_ccdc_archive 'CCDC 2240486'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2023-02-07 deposited with the CCDC.	2023-03-24 downloaded from the CCDC.
;
_audit_creation_date             2022-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 N'
_chemical_formula_sum            'C21 H20 N'
_chemical_formula_weight         286.38
_chemical_absolute_configuration ad
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.3035(4)
_cell_length_b                   14.6331(5)
_cell_length_c                   19.5647(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3236.10(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      77.16
_cell_measurement_theta_min      4.94
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.0891
_exptl_absorpt_correction_T_min  0.0105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1735 before and 0.1178 after correction.
The Ratio of minimum to maximum transmission is 0.1178.
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    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_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  0.0475
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            48265
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.398
_diffrn_reflns_theta_min         3.772
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_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         0.783
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                6317
_reflns_number_total             6839
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.456
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Flack x determined using 2589 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.075
_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)+(0.1338P)²+0.0206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1737
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C008(H008), C00A(H00G), C00E(H00J), C00F(H00K),
 C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00P(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018)
2.b Idealised Me refined as rotating group:
 C009(H00A,H00B,H00C), C00B(H00D,H00E,H00F), C00K(H00L,H00O,H00P), C00Y(H00Y,H,
 HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.55961(19) 0.75929(17) 0.69872(11) 0.0628(5) Uani 1 1 d . . . . .
N002 N 0.4005(2) 0.28813(18) 0.33422(12) 0.0658(5) Uani 1 1 d . . . . .
C003 C 0.4908(2) 0.79537(19) 0.75093(14) 0.0603(5) Uani 1 1 d . . . . .
C004 C 0.3769(2) 0.61401(19) 0.66850(13) 0.0633(6) Uani 1 1 d . . . . .
C005 C 0.3975(2) 0.69271(18) 0.62845(12) 0.0595(5) Uani 1 1 d . . . . .
C006 C 0.5805(3) 0.6156(2) 0.54413(13) 0.0653(6) Uani 1 1 d . . . . .
H006 H 0.500021 0.610778 0.530688 0.078 Uiso 1 1 calc R U . . .
C007 C 0.3665(3) 0.8660(2) 0.86412(16) 0.0729(7) Uani 1 1 d . . . . .
H007 H 0.324830 0.890106 0.902239 0.087 Uiso 1 1 calc R U . . .
C008 C 0.3824(2) 0.8413(2) 0.74220(14) 0.0623(6) Uani 1 1 d . . . . .
H008 H 0.350122 0.848251 0.697680 0.075 Uiso 1 1 calc R U . . .
C009 C 0.4690(3) 0.5693(2) 0.71336(16) 0.0705(7) Uani 1 1 d . . . . .
H00A H 0.544778 0.567254 0.689076 0.106 Uiso 1 1 calc R U . . .
H00B H 0.443883 0.506912 0.724514 0.106 Uiso 1 1 calc R U . . .
H00C H 0.478053 0.604564 0.755604 0.106 Uiso 1 1 calc R U . . .
C00A C 0.2230(3) 0.4534(2) 0.47700(17) 0.0760(7) Uani 1 1 d . . . . .
H00G H 0.181278 0.491671 0.507965 0.091 Uiso 1 1 calc R U . . .
C00B C 0.5208(3) 0.8309(2) 0.58795(15) 0.0683(6) Uani 1 1 d . . . . .
H00D H 0.462399 0.872956 0.607465 0.102 Uiso 1 1 calc R U . . .
H00E H 0.501329 0.818994 0.539967 0.102 Uiso 1 1 calc R U . . .
H00F H 0.599740 0.858375 0.590864 0.102 Uiso 1 1 calc R U . . .
C00C C 0.6405(2) 0.3773(2) 0.31924(14) 0.0652(6) Uani 1 1 d . . . . .
C00D C 0.5106(2) 0.2358(2) 0.34082(13) 0.0614(6) Uani 1 1 d . . . . .
C00E C 0.3382(3) 0.4264(2) 0.49045(14) 0.0718(7) Uani 1 1 d . . . . .
H00J H 0.375817 0.446893 0.531063 0.086 Uiso 1 1 calc R U . . .
C00F C 0.5984(3) 0.0961(2) 0.15081(15) 0.0746(7) Uani 1 1 d . . . . .
H00K H 0.618515 0.064384 0.110055 0.090 Uiso 1 1 calc R U . . .
C00G C 0.3467(2) 0.34068(19) 0.38502(14) 0.0637(6) Uani 1 1 d . . . . .
C00H C 0.3054(3) 0.7256(2) 0.58805(14) 0.0675(6) Uani 1 1 d . . . . .
H00H H 0.318549 0.778189 0.560646 0.081 Uiso 1 1 calc R U . . .
C00I C 0.6650(3) 0.5599(2) 0.51316(15) 0.0707(7) Uani 1 1 d . . . . .
H00I H 0.641665 0.516599 0.479575 0.085 Uiso 1 1 calc R U . . .
C00J C 0.5193(2) 0.74015(19) 0.62824(13) 0.0603(5) Uani 1 1 d . . . . .
C00K C 0.5688(3) 0.4070(2) 0.25782(15) 0.0748(7) Uani 1 1 d . . . . .
H00L H 0.558314 0.354999 0.226826 0.112 Uiso 1 1 calc R U . . .
H00O H 0.610348 0.456269 0.233889 0.112 Uiso 1 1 calc R U . . .
H00P H 0.491137 0.428893 0.272977 0.112 Uiso 1 1 calc R U . . .
C00L C 0.6127(2) 0.67826(19) 0.59464(13) 0.0619(6) Uani 1 1 d . . . . .
C00M C 0.7826(3) 0.5676(2) 0.53130(15) 0.0724(7) Uani 1 1 d . . . . .
H00M H 0.840101 0.529155 0.510672 0.087 Uiso 1 1 calc R U . . .
C00N C 0.3226(2) 0.8763(2) 0.79822(15) 0.0667(6) Uani 1 1 d . . . . .
H00N H 0.250223 0.907975 0.791427 0.080 Uiso 1 1 calc R U . . .
C00O C 0.6140(2) 0.3002(2) 0.35919(13) 0.0618(5) Uani 1 1 d . . . . .
C00P C 0.6779(3) 0.1011(2) 0.20485(16) 0.0710(7) Uani 1 1 d . . . . .
H00Q H 0.753212 0.072756 0.201015 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.5377(2) 0.18986(19) 0.27167(13) 0.0614(6) Uani 1 1 d . . . . .
C00R C 0.6479(3) 0.1471(2) 0.26434(15) 0.0670(6) Uani 1 1 d . . . . .
H00R H 0.703209 0.149637 0.300857 0.080 Uiso 1 1 calc R U . . .
C00S C 0.7392(3) 0.4301(2) 0.33697(18) 0.0760(7) Uani 1 1 d . . . . .
H00S H 0.758871 0.481310 0.309401 0.091 Uiso 1 1 calc R U . . .
C00T C 0.7322(2) 0.6871(2) 0.61072(15) 0.0693(7) Uani 1 1 d . . . . .
H00T H 0.756529 0.731423 0.643275 0.083 Uiso 1 1 calc R U . . .
C00U C 0.2297(3) 0.3678(2) 0.37247(17) 0.0717(7) Uani 1 1 d . . . . .
H00U H 0.190981 0.347401 0.332167 0.086 Uiso 1 1 calc R U . . .
C00V C 0.3998(3) 0.3699(2) 0.44568(14) 0.0670(6) Uani 1 1 d . . . . .
H00V H 0.478154 0.351123 0.456381 0.080 Uiso 1 1 calc R U . . .
C00W C 0.6860(2) 0.2809(2) 0.41550(15) 0.0694(7) Uani 1 1 d . . . . .
H00W H 0.668957 0.228957 0.442931 0.083 Uiso 1 1 calc R U . . .
C00X C 0.8164(3) 0.6315(3) 0.57957(16) 0.0740(7) Uani 1 1 d . . . . .
H00X H 0.897530 0.637515 0.591531 0.089 Uiso 1 1 calc R U . . .
C00Y C 0.4935(3) 0.1581(2) 0.39359(15) 0.0706(7) Uani 1 1 d . . . . .
H00Y H 0.479606 0.184620 0.438895 0.106 Uiso 1 1 calc R U . . .
H H 0.564640 0.119944 0.394882 0.106 Uiso 1 1 calc R U . . .
HA H 0.425301 0.120708 0.380403 0.106 Uiso 1 1 calc R U . . .
C00Z C 0.1703(3) 0.4232(3) 0.4173(2) 0.0788(8) Uani 1 1 d . . . . .
H00Z H 0.091465 0.441175 0.407237 0.095 Uiso 1 1 calc R U . . .
C010 C 0.4723(3) 0.8199(2) 0.87296(14) 0.0724(7) Uani 1 1 d . . . . .
H010 H 0.502894 0.811921 0.917794 0.087 Uiso 1 1 calc R U . . .
C011 C 0.4595(3) 0.1852(2) 0.21700(15) 0.0692(6) Uani 1 1 d . . . . .
H011 H 0.384672 0.214430 0.220278 0.083 Uiso 1 1 calc R U . . .
C012 C 0.7822(3) 0.3361(3) 0.43231(17) 0.0793(9) Uani 1 1 d . . . . .
H012 H 0.829286 0.322198 0.471143 0.095 Uiso 1 1 calc R U . . .
C013 C 0.1748(3) 0.6087(3) 0.62679(18) 0.0784(8) Uani 1 1 d . . . . .
H013 H 0.099132 0.580488 0.627102 0.094 Uiso 1 1 calc R U . . .
C014 C 0.5347(2) 0.7852(2) 0.81767(14) 0.0659(6) Uani 1 1 d . . . . .
H014 H 0.607634 0.754417 0.824990 0.079 Uiso 1 1 calc R U . . .
C015 C 0.1956(3) 0.6843(3) 0.58648(16) 0.0761(8) Uani 1 1 d . . . . .
H015 H 0.134844 0.707742 0.557863 0.091 Uiso 1 1 calc R U . . .
C016 C 0.2645(3) 0.5747(2) 0.66637(17) 0.0738(7) Uani 1 1 d . . . . .
H016 H 0.249598 0.522096 0.693524 0.089 Uiso 1 1 calc R U . . .
C017 C 0.4890(3) 0.1382(2) 0.15747(15) 0.0754(7) Uani 1 1 d . . . . .
H017 H 0.433674 0.135046 0.121011 0.091 Uiso 1 1 calc R U . . .
C018 C 0.8085(3) 0.4106(3) 0.3926(2) 0.0814(9) Uani 1 1 d . . . . .
H018 H 0.874249 0.448361 0.403476 0.098 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C003 1.388(3) . ?
N001 C00J 1.479(3) . ?
N002 C00D 1.468(4) . ?
N002 C00G 1.396(4) . ?
C003 C008 1.407(4) . ?
C003 C014 1.405(4) . ?
C004 C005 1.412(4) . ?
C004 C009 1.511(4) . ?
C004 C016 1.396(4) . ?
C005 C00H 1.393(4) . ?
C005 C00J 1.541(4) . ?
C006 H006 0.9500 . ?
C006 C00I 1.394(4) . ?
C006 C00L 1.397(4) . ?
C007 H007 0.9500 . ?
C007 C00N 1.390(5) . ?
C007 C010 1.384(5) . ?
C008 H008 0.9500 . ?
C008 C00N 1.386(4) . ?
C009 H00A 0.9800 . ?
C009 H00B 0.9800 . ?
C009 H00C 0.9800 . ?
C00A H00G 0.9500 . ?
C00A C00E 1.386(5) . ?
C00A C00Z 1.383(5) . ?
C00B H00D 0.9800 . ?
C00B H00E 0.9800 . ?
C00B H00F 0.9800 . ?
C00B C00J 1.545(4) . ?
C00C C00K 1.513(4) . ?
C00C C00O 1.406(4) . ?
C00C C00S 1.400(4) . ?
C00D C00O 1.543(4) . ?
C00D C00Q 1.541(4) . ?
C00D C00Y 1.547(4) . ?
C00E H00J 0.9500 . ?
C00E C00V 1.392(4) . ?
C00F H00K 0.9500 . ?
C00F C00P 1.389(5) . ?
C00F C017 1.388(5) . ?
C00G C00U 1.402(4) . ?
C00G C00V 1.397(4) . ?
C00H H00H 0.9500 . ?
C00H C015 1.381(4) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.380(5) . ?
C00J C00L 1.538(4) . ?
C00K H00L 0.9800 . ?
C00K H00O 0.9800 . ?
C00K H00P 0.9800 . ?
C00L C00T 1.394(4) . ?
C00M H00M 0.9500 . ?
C00M C00X 1.383(5) . ?
C00N H00N 0.9500 . ?
C00O C00W 1.398(4) . ?
C00P H00Q 0.9500 . ?
C00P C00R 1.386(4) . ?
C00Q C00R 1.402(4) . ?
C00Q C011 1.390(4) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C018 1.370(5) . ?
C00T H00T 0.9500 . ?
C00T C00X 1.392(4) . ?
C00U H00U 0.9500 . ?
C00U C00Z 1.371(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C012 1.394(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9800 . ?
C00Y H 0.9800 . ?
C00Y HA 0.9800 . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C014 1.388(4) . ?
C011 H011 0.9500 . ?
C011 C017 1.393(4) . ?
C012 H012 0.9500 . ?
C012 C018 1.372(6) . ?
C013 H013 0.9500 . ?
C013 C015 1.379(5) . ?
C013 C016 1.369(5) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 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
C003 N001 C00J 125.8(2) . . ?
C00G N002 C00D 126.5(2) . . ?
N001 C003 C008 125.4(2) . . ?
N001 C003 C014 116.4(2) . . ?
C014 C003 C008 118.1(2) . . ?
C005 C004 C009 124.2(3) . . ?
C016 C004 C005 118.0(3) . . ?
C016 C004 C009 117.8(3) . . ?
C004 C005 C00J 121.1(2) . . ?
C00H C005 C004 118.2(3) . . ?
C00H C005 C00J 120.7(2) . . ?
C00I C006 H006 119.5 . . ?
C00I C006 C00L 120.9(3) . . ?
C00L C006 H006 119.5 . . ?
C00N C007 H007 120.7 . . ?
C010 C007 H007 120.7 . . ?
C010 C007 C00N 118.5(3) . . ?
C003 C008 H008 119.8 . . ?
C00N C008 C003 120.3(3) . . ?
C00N C008 H008 119.8 . . ?
C004 C009 H00A 109.5 . . ?
C004 C009 H00B 109.5 . . ?
C004 C009 H00C 109.5 . . ?
H00A C009 H00B 109.5 . . ?
H00A C009 H00C 109.5 . . ?
H00B C009 H00C 109.5 . . ?
C00E C00A H00G 120.9 . . ?
C00Z C00A H00G 120.9 . . ?
C00Z C00A C00E 118.3(3) . . ?
H00D C00B H00E 109.5 . . ?
H00D C00B H00F 109.5 . . ?
H00E C00B H00F 109.5 . . ?
C00J C00B H00D 109.5 . . ?
C00J C00B H00E 109.5 . . ?
C00J C00B H00F 109.5 . . ?
C00O C00C C00K 123.9(3) . . ?
C00S C00C C00K 117.8(3) . . ?
C00S C00C C00O 118.4(3) . . ?
N002 C00D C00O 110.1(2) . . ?
N002 C00D C00Q 108.6(2) . . ?
N002 C00D C00Y 109.6(2) . . ?
C00O C00D C00Y 112.8(2) . . ?
C00Q C00D C00O 108.7(2) . . ?
C00Q C00D C00Y 106.9(2) . . ?
C00A C00E H00J 119.3 . . ?
C00A C00E C00V 121.4(3) . . ?
C00V C00E H00J 119.3 . . ?
C00P C00F H00K 120.6 . . ?
C017 C00F H00K 120.6 . . ?
C017 C00F C00P 118.8(3) . . ?
N002 C00G C00U 116.2(3) . . ?
N002 C00G C00V 125.9(3) . . ?
C00V C00G C00U 117.9(3) . . ?
C005 C00H H00H 118.9 . . ?
C015 C00H C005 122.3(3) . . ?
C015 C00H H00H 118.9 . . ?
C006 C00I H00I 120.0 . . ?
C00M C00I C006 120.0(3) . . ?
C00M C00I H00I 120.0 . . ?
N001 C00J C005 111.0(2) . . ?
N001 C00J C00B 108.0(2) . . ?
N001 C00J C00L 107.4(2) . . ?
C005 C00J C00B 113.5(2) . . ?
C00L C00J C005 110.4(2) . . ?
C00L C00J C00B 106.3(2) . . ?
C00C C00K H00L 109.5 . . ?
C00C C00K H00O 109.5 . . ?
C00C C00K H00P 109.5 . . ?
H00L C00K H00O 109.5 . . ?
H00L C00K H00P 109.5 . . ?
H00O C00K H00P 109.5 . . ?
C006 C00L C00J 120.7(2) . . ?
C00T C00L C006 118.2(3) . . ?
C00T C00L C00J 121.0(2) . . ?
C00I C00M H00M 120.1 . . ?
C00I C00M C00X 119.8(3) . . ?
C00X C00M H00M 120.1 . . ?
C007 C00N H00N 119.3 . . ?
C008 C00N C007 121.3(3) . . ?
C008 C00N H00N 119.3 . . ?
C00C C00O C00D 121.5(2) . . ?
C00W C00O C00C 118.4(3) . . ?
C00W C00O C00D 120.1(3) . . ?
C00F C00P H00Q 119.8 . . ?
C00R C00P C00F 120.4(3) . . ?
C00R C00P H00Q 119.8 . . ?
C00R C00Q C00D 117.5(2) . . ?
C011 C00Q C00D 124.8(2) . . ?
C011 C00Q C00R 117.7(3) . . ?
C00P C00R C00Q 121.3(3) . . ?
C00P C00R H00R 119.3 . . ?
C00Q C00R H00R 119.3 . . ?
C00C C00S H00S 118.7 . . ?
C018 C00S C00C 122.5(3) . . ?
C018 C00S H00S 118.7 . . ?
C00L C00T H00T 119.7 . . ?
C00X C00T C00L 120.7(3) . . ?
C00X C00T H00T 119.7 . . ?
C00G C00U H00U 119.4 . . ?
C00Z C00U C00G 121.1(3) . . ?
C00Z C00U H00U 119.4 . . ?
C00E C00V C00G 120.0(3) . . ?
C00E C00V H00V 120.0 . . ?
C00G C00V H00V 120.0 . . ?
C00O C00W H00W 119.2 . . ?
C012 C00W C00O 121.5(3) . . ?
C012 C00W H00W 119.2 . . ?
C00M C00X C00T 120.3(3) . . ?
C00M C00X H00X 119.9 . . ?
C00T C00X H00X 119.9 . . ?
C00D C00Y H00Y 109.5 . . ?
C00D C00Y H 109.5 . . ?
C00D C00Y HA 109.5 . . ?
H00Y C00Y H 109.5 . . ?
H00Y C00Y HA 109.5 . . ?
H C00Y HA 109.5 . . ?
C00A C00Z H00Z 119.4 . . ?
C00U C00Z C00A 121.2(3) . . ?
C00U C00Z H00Z 119.4 . . ?
C007 C010 H010 119.3 . . ?
C007 C010 C014 121.4(3) . . ?
C014 C010 H010 119.3 . . ?
C00Q C011 H011 119.5 . . ?
C00Q C011 C017 121.0(3) . . ?
C017 C011 H011 119.5 . . ?
C00W C012 H012 120.1 . . ?
C018 C012 C00W 119.8(3) . . ?
C018 C012 H012 120.1 . . ?
C015 C013 H013 120.4 . . ?
C016 C013 H013 120.4 . . ?
C016 C013 C015 119.3(3) . . ?
C003 C014 H014 119.8 . . ?
C010 C014 C003 120.4(3) . . ?
C010 C014 H014 119.8 . . ?
C00H C015 H015 120.3 . . ?
C013 C015 C00H 119.4(3) . . ?
C013 C015 H015 120.3 . . ?
C004 C016 H016 118.6 . . ?
C013 C016 C004 122.8(3) . . ?
C013 C016 H016 118.6 . . ?
C00F C017 C011 120.8(3) . . ?
C00F C017 H017 119.6 . . ?
C011 C017 H017 119.6 . . ?
C00S C018 C012 119.4(3) . . ?
C00S C018 H018 120.3 . . ?
C012 C018 H018 120.3 . . ?

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
N001 C003 C008 C00N -178.5(3) . . . . ?
N001 C003 C014 C010 179.4(3) . . . . ?
N001 C00J C00L C006 150.2(2) . . . . ?
N001 C00J C00L C00T -33.8(3) . . . . ?
N002 C00D C00O C00C -54.3(3) . . . . ?
N002 C00D C00O C00W 127.6(3) . . . . ?
N002 C00D C00Q C00R 171.2(2) . . . . ?
N002 C00D C00Q C011 -11.0(4) . . . . ?
N002 C00G C00U C00Z -176.8(3) . . . . ?
N002 C00G C00V C00E 176.4(3) . . . . ?
C003 N001 C00J C005 -44.5(4) . . . . ?
C003 N001 C00J C00B 80.6(3) . . . . ?
C003 N001 C00J C00L -165.2(2) . . . . ?
C003 C008 C00N C007 -1.0(4) . . . . ?
C004 C005 C00H C015 0.5(4) . . . . ?
C004 C005 C00J N001 -51.6(3) . . . . ?
C004 C005 C00J C00B -173.5(2) . . . . ?
C004 C005 C00J C00L 67.3(3) . . . . ?
C005 C004 C016 C013 0.7(4) . . . . ?
C005 C00H C015 C013 1.0(5) . . . . ?
C005 C00J C00L C006 29.1(3) . . . . ?
C005 C00J C00L C00T -154.9(3) . . . . ?
C006 C00I C00M C00X -0.8(5) . . . . ?
C006 C00L C00T C00X -3.1(4) . . . . ?
C007 C010 C014 C003 -0.7(5) . . . . ?
C008 C003 C014 C010 -0.1(4) . . . . ?
C009 C004 C005 C00H 178.4(3) . . . . ?
C009 C004 C005 C00J -0.4(4) . . . . ?
C009 C004 C016 C013 -179.1(3) . . . . ?
C00A C00E C00V C00G 1.4(5) . . . . ?
C00B C00J C00L C006 -94.4(3) . . . . ?
C00B C00J C00L C00T 81.7(3) . . . . ?
C00C C00O C00W C012 -0.1(4) . . . . ?
C00C C00S C018 C012 0.9(5) . . . . ?
C00D N002 C00G C00U -166.2(3) . . . . ?
C00D N002 C00G C00V 15.4(4) . . . . ?
C00D C00O C00W C012 178.1(3) . . . . ?
C00D C00Q C00R C00P 177.5(3) . . . . ?
C00D C00Q C011 C017 -176.7(3) . . . . ?
C00E C00A C00Z C00U 0.2(5) . . . . ?
C00F C00P C00R C00Q -0.2(5) . . . . ?
C00G N002 C00D C00O -60.0(3) . . . . ?
C00G N002 C00D C00Q -178.9(3) . . . . ?
C00G N002 C00D C00Y 64.6(3) . . . . ?
C00G C00U C00Z C00A -0.8(5) . . . . ?
C00H C005 C00J N001 129.6(3) . . . . ?
C00H C005 C00J C00B 7.7(3) . . . . ?
C00H C005 C00J C00L -111.5(3) . . . . ?
C00I C006 C00L C00J 179.5(3) . . . . ?
C00I C006 C00L C00T 3.3(4) . . . . ?
C00I C00M C00X C00T 1.0(5) . . . . ?
C00J N001 C003 C008 -17.4(4) . . . . ?
C00J N001 C003 C014 163.1(3) . . . . ?
C00J C005 C00H C015 179.4(3) . . . . ?
C00J C00L C00T C00X -179.3(3) . . . . ?
C00K C00C C00O C00D 3.0(4) . . . . ?
C00K C00C C00O C00W -178.9(3) . . . . ?
C00K C00C C00S C018 178.4(3) . . . . ?
C00L C006 C00I C00M -1.4(4) . . . . ?
C00L C00T C00X C00M 1.0(5) . . . . ?
C00N C007 C010 C014 0.6(5) . . . . ?
C00O C00C C00S C018 -1.8(4) . . . . ?
C00O C00D C00Q C00R 51.4(3) . . . . ?
C00O C00D C00Q C011 -130.8(3) . . . . ?
C00O C00W C012 C018 -0.8(4) . . . . ?
C00P C00F C017 C011 0.4(5) . . . . ?
C00Q C00D C00O C00C 64.5(3) . . . . ?
C00Q C00D C00O C00W -113.5(3) . . . . ?
C00Q C011 C017 C00F -1.0(5) . . . . ?
C00R C00Q C011 C017 1.0(4) . . . . ?
C00S C00C C00O C00D -176.8(3) . . . . ?
C00S C00C C00O C00W 1.3(4) . . . . ?
C00U C00G C00V C00E -1.9(4) . . . . ?
C00V C00G C00U C00Z 1.7(5) . . . . ?
C00W C012 C018 C00S 0.4(5) . . . . ?
C00Y C00D C00O C00C -177.1(3) . . . . ?
C00Y C00D C00O C00W 4.8(4) . . . . ?
C00Y C00D C00Q C00R -70.6(3) . . . . ?
C00Y C00D C00Q C011 107.2(3) . . . . ?
C00Z C00A C00E C00V -0.4(5) . . . . ?
C010 C007 C00N C008 0.2(5) . . . . ?
C011 C00Q C00R C00P -0.4(4) . . . . ?
C014 C003 C008 C00N 0.9(4) . . . . ?
C015 C013 C016 C004 0.8(5) . . . . ?
C016 C004 C005 C00H -1.3(4) . . . . ?
C016 C004 C005 C00J 179.8(2) . . . . ?
C016 C013 C015 C00H -1.6(5) . . . . ?
C017 C00F C00P C00R 0.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
