# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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data_cu_cyr2_0m
_database_code_depnum_ccdc_archive 'CCDC 2092728'
loop_
_audit_author_name
_audit_author_address
'Yunrong Chen'
;Shanghaitech university
China
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H24 N2 O'
_chemical_formula_sum            'C20 H24 N2 O'
_chemical_formula_weight         308.41
_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'
O O 0.0492 0.0322 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   26.5891(14)
_cell_length_b                   6.3744(3)
_cell_length_c                   24.0580(12)
_cell_angle_alpha                90
_cell_angle_beta                 121.388(2)
_cell_angle_gamma                90
_cell_volume                     3480.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9727
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      79.12
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0594 after correction.
The Ratio of minimum to maximum transmission is 0.8649.
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    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.35
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37773
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.108
_diffrn_reflns_theta_min         3.326
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.983
_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         0.607
_reflns_Friedel_fraction_full    0.734
_reflns_Friedel_fraction_max     0.718
_reflns_number_gt                6373
_reflns_number_total             6506
_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         0.253
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 
;
 Flack x determined using 2365 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6506
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.058
_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)+(0.0433P)²+1.3544P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00N(H00O)
2.b Secondary CH2 refined with riding coordinates:
 C00B(H00G,H00I), C00C(H00A,H00B), C00E(H00C,H00D), C00K(H00K,H00N), C013(H01A,
 H01B), C017(H01L,H01M)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00A(H00E), C00D(H00J), C00F(H00F), C00H(H00H),
 C00M(H00M), C00O(H00P), C00P(H00Q), C00Q(H00R), C00R(H00S), C00S(H00V),
 C00T(H00T), C00U(H00U), C00V(H00Y), C00W(H00W), C00X(H00X), C00Y(H00Z),
 C00Z(H00), C010(H010), C014(H014), C015(H015)
2.d Idealised Me refined as rotating group:
 C012(H01I,H01J,H01K), C018(H01C,H01D,H01E), C019(H01N,H01O,H01P), C01A(H01F,
 H01G,H01H)
;
_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
O001 O 0.19593(5) 0.7440(2) 0.61447(6) 0.0334(3) Uani 1 1 d . . . . .
O002 O 0.40760(6) 0.2423(2) 1.11541(7) 0.0353(3) Uani 1 1 d . . . . .
N003 N 0.16512(6) 1.0505(3) 0.56016(7) 0.0277(3) Uani 1 1 d . . . . .
N004 N 0.38372(6) -0.0671(3) 1.06287(7) 0.0272(3) Uani 1 1 d . . . . .
N005 N 0.09581(7) 0.3434(3) 0.44024(7) 0.0279(3) Uani 1 1 d . . . . .
H005 H 0.094602 0.239343 0.463559 0.034 Uiso 1 1 calc R U . . .
N006 N 0.34454(7) 0.6448(3) 0.94522(7) 0.0286(3) Uani 1 1 d . . . . .
H006 H 0.366335 0.742641 0.973371 0.034 Uiso 1 1 calc R U . . .
C007 C 0.09582(7) 0.2988(3) 0.38387(8) 0.0250(4) Uani 1 1 d . . . . .
C008 C 0.15177(7) 0.8717(3) 0.57149(8) 0.0232(3) Uani 1 1 d . . . . .
C009 C 0.40878(7) 0.1093(3) 1.07222(8) 0.0246(3) Uani 1 1 d . . . . .
C00A C 0.54575(8) 0.3019(3) 1.12745(9) 0.0308(4) Uani 1 1 d . . . . .
H00E H 0.531014 0.437397 1.127808 0.037 Uiso 1 1 calc R U . . .
C00B C 0.42544(7) 0.4119(3) 1.01702(8) 0.0272(4) Uani 1 1 d . . . . .
H00G H 0.432337 0.501602 1.053953 0.033 Uiso 1 1 calc R U . . .
H00I H 0.451051 0.462986 1.001336 0.033 Uiso 1 1 calc R U . . .
C00C C 0.09772(8) 0.5563(3) 0.46162(8) 0.0274(4) Uani 1 1 d . . . . .
H00A H 0.067371 0.641176 0.424983 0.033 Uiso 1 1 calc R U . . .
H00B H 0.136745 0.618367 0.475899 0.033 Uiso 1 1 calc R U . . .
C00D C 0.26947(8) 0.5782(4) 0.83119(9) 0.0322(4) Uani 1 1 d . . . . .
H00J H 0.283101 0.438610 0.833992 0.039 Uiso 1 1 calc R U . . .
C00E C 0.08674(7) 0.5605(3) 0.51764(8) 0.0252(4) Uani 1 1 d . . . . .
H00C H 0.116273 0.471166 0.553540 0.030 Uiso 1 1 calc R U . . .
H00D H 0.047208 0.502083 0.502812 0.030 Uiso 1 1 calc R U . . .
C00F C 0.08103(8) 0.4487(3) 0.33528(9) 0.0294(4) Uani 1 1 d . . . . .
H00F H 0.072792 0.588680 0.341638 0.035 Uiso 1 1 calc R U . . .
C00G C 0.07125(7) 0.8055(3) 0.59234(8) 0.0261(4) Uani 1 1 d . . . . .
C00H C 0.07185(8) 0.6379(3) 0.62958(8) 0.0304(4) Uani 1 1 d . . . . .
H00H H 0.084112 0.503277 0.624290 0.037 Uiso 1 1 calc R U . . .
C00I C 0.50750(7) 0.1473(3) 1.08645(8) 0.0260(4) Uani 1 1 d . . . . .
C00J C 0.29579(7) 0.7063(3) 0.88640(8) 0.0256(4) Uani 1 1 d . . . . .
C00K C 0.36116(7) 0.4294(3) 0.96238(8) 0.0279(4) Uani 1 1 d . . . . .
H00K H 0.355169 0.351728 0.923747 0.034 Uiso 1 1 calc R U . . .
H00N H 0.335741 0.364850 0.976500 0.034 Uiso 1 1 calc R U . . .
C00L C 0.09054(7) 0.7837(3) 0.54270(8) 0.0250(4) Uani 1 1 d . . . . .
H00L H 0.063537 0.872829 0.504343 0.030 Uiso 1 1 calc R U . . .
C00M C 0.10900(8) 0.0951(3) 0.37334(9) 0.0299(4) Uani 1 1 d . . . . .
H00M H 0.120015 -0.008625 0.406062 0.036 Uiso 1 1 calc R U . . .
C00N C 0.44160(7) 0.1852(3) 1.04027(8) 0.0247(4) Uani 1 1 d . . . . .
H00O H 0.428701 0.096198 1.000850 0.030 Uiso 1 1 calc R U . . .
C00O C 0.58986(8) -0.0921(4) 1.12756(9) 0.0341(4) Uani 1 1 d . . . . .
H00P H 0.604773 -0.227185 1.127231 0.041 Uiso 1 1 calc R U . . .
C00P C 0.53006(8) -0.0502(3) 1.08742(9) 0.0302(4) Uani 1 1 d . . . . .
H00Q H 0.504279 -0.158064 1.060292 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.20217(8) 0.8542(4) 0.76663(9) 0.0356(4) Uani 1 1 d . . . . .
H00R H 0.170943 0.904675 0.726020 0.043 Uiso 1 1 calc R U . . .
C00R C 0.27332(8) 0.9087(3) 0.88056(8) 0.0287(4) Uani 1 1 d . . . . .
H00S H 0.289866 0.998039 0.917567 0.034 Uiso 1 1 calc R U . . .
C00S C 0.22723(8) 0.9807(3) 0.82146(9) 0.0317(4) Uani 1 1 d . . . . .
H00V H 0.212594 1.118785 0.818486 0.038 Uiso 1 1 calc R U . . .
C00T C 0.07827(9) 0.3949(4) 0.27788(9) 0.0344(4) Uani 1 1 d . . . . .
H00T H 0.067878 0.498441 0.245232 0.041 Uiso 1 1 calc R U . . .
C00U C 0.10620(9) 0.0431(4) 0.31603(9) 0.0342(4) Uani 1 1 d . . . . .
H00U H 0.115117 -0.095922 0.309729 0.041 Uiso 1 1 calc R U . . .
C00V C 0.60562(8) 0.2590(4) 1.16804(9) 0.0344(4) Uani 1 1 d . . . . .
H00Y H 0.631460 0.365438 1.195956 0.041 Uiso 1 1 calc R U . . .
C00W C 0.09049(9) 0.1922(4) 0.26753(9) 0.0363(4) Uani 1 1 d . . . . .
H00W H 0.088152 0.155741 0.227954 0.044 Uiso 1 1 calc R U . . .
C00X C 0.05294(8) 1.0013(3) 0.60086(9) 0.0330(4) Uani 1 1 d . . . . .
H00X H 0.052260 1.117175 0.575660 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.62765(8) 0.0628(4) 1.16795(9) 0.0349(5) Uani 1 1 d . . . . .
H00Z H 0.668515 0.034466 1.195487 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.22357(9) 0.6534(4) 0.77230(9) 0.0385(5) Uani 1 1 d . . . . .
H00 H 0.206548 0.564668 0.735136 0.046 Uiso 1 1 calc R U . . .
C010 C 0.05448(9) 0.6666(4) 0.67484(10) 0.0379(5) Uani 1 1 d . . . . .
H010 H 0.054955 0.551165 0.700085 0.046 Uiso 1 1 calc R U . . .
C011 C 0.36123(8) -0.0804(3) 1.10786(8) 0.0280(4) Uani 1 1 d . . . . .
C012 C 0.40030(10) -0.2302(4) 1.16278(10) 0.0396(5) Uani 1 1 d . . . . .
H01I H 0.399321 -0.368964 1.144687 0.059 Uiso 1 1 calc R U . . .
H01J H 0.385943 -0.241089 1.192822 0.059 Uiso 1 1 calc R U . . .
H01K H 0.440835 -0.177306 1.186247 0.059 Uiso 1 1 calc R U . . .
C013 C 0.24986(8) 0.8514(4) 0.63045(12) 0.0410(5) Uani 1 1 d . . . . .
H01A H 0.269329 0.780684 0.609954 0.049 Uiso 1 1 calc R U . . .
H01B H 0.277537 0.855254 0.678167 0.049 Uiso 1 1 calc R U . . .
C014 C 0.03662(8) 0.8617(4) 0.68308(10) 0.0402(5) Uani 1 1 d . . . . .
H014 H 0.025120 0.880840 0.714090 0.048 Uiso 1 1 calc R U . . .
C015 C 0.03561(9) 1.0289(4) 0.64595(10) 0.0402(5) Uani 1 1 d . . . . .
H015 H 0.023062 1.163040 0.651184 0.048 Uiso 1 1 calc R U . . .
C016 C 0.23048(8) 1.0726(3) 0.60329(9) 0.0312(4) Uani 1 1 d . . . . .
C017 C 0.36634(11) 0.1457(4) 1.13098(11) 0.0421(5) Uani 1 1 d . . . . .
H01L H 0.327606 0.216937 1.107649 0.050 Uiso 1 1 calc R U . . .
H01M H 0.381967 0.151210 1.178369 0.050 Uiso 1 1 calc R U . . .
C018 C 0.24312(10) 1.2283(4) 0.65698(10) 0.0423(5) Uani 1 1 d . . . . .
H01C H 0.224847 1.363481 0.637556 0.063 Uiso 1 1 calc R U . . .
H01D H 0.285792 1.246741 0.685361 0.063 Uiso 1 1 calc R U . . .
H01E H 0.226861 1.175013 0.682620 0.063 Uiso 1 1 calc R U . . .
C019 C 0.29733(9) -0.1550(5) 1.07034(11) 0.0494(6) Uani 1 1 d . . . . .
H01N H 0.274490 -0.067962 1.031442 0.074 Uiso 1 1 calc R U . . .
H01O H 0.280617 -0.143378 1.098152 0.074 Uiso 1 1 calc R U . . .
H01P H 0.295847 -0.301662 1.057325 0.074 Uiso 1 1 calc R U . . .
C01A C 0.25619(10) 1.1486(6) 0.56329(12) 0.0560(7) Uani 1 1 d . . . . .
H01F H 0.245841 1.049653 0.527717 0.084 Uiso 1 1 calc R U . . .
H01G H 0.299153 1.157717 0.591193 0.084 Uiso 1 1 calc R U . . .
H01H H 0.240128 1.287303 0.545186 0.084 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
O001 C008 1.359(2) . ?
O001 C013 1.449(2) . ?
O002 C009 1.354(2) . ?
O002 C017 1.467(2) . ?
N003 C008 1.265(3) . ?
N003 C016 1.496(2) . ?
N004 C009 1.266(3) . ?
N004 C011 1.487(2) . ?
N005 H005 0.8800 . ?
N005 C007 1.386(2) . ?
N005 C00C 1.443(2) . ?
N006 H006 0.8800 . ?
N006 C00J 1.388(2) . ?
N006 C00K 1.436(3) . ?
C007 C00F 1.398(3) . ?
C007 C00M 1.402(3) . ?
C008 C00L 1.507(2) . ?
C009 C00N 1.512(2) . ?
C00A H00E 0.9500 . ?
C00A C00I 1.391(3) . ?
C00A C00V 1.394(3) . ?
C00B H00G 0.9900 . ?
C00B H00I 0.9900 . ?
C00B C00K 1.524(2) . ?
C00B C00N 1.528(3) . ?
C00C H00A 0.9900 . ?
C00C H00B 0.9900 . ?
C00C C00E 1.521(2) . ?
C00D H00J 0.9500 . ?
C00D C00J 1.397(3) . ?
C00D C00Z 1.388(3) . ?
C00E H00C 0.9900 . ?
C00E H00D 0.9900 . ?
C00E C00L 1.528(3) . ?
C00F H00F 0.9500 . ?
C00F C00T 1.387(3) . ?
C00G C00H 1.389(3) . ?
C00G C00L 1.532(2) . ?
C00G C00X 1.393(3) . ?
C00H H00H 0.9500 . ?
C00H C010 1.399(3) . ?
C00I C00N 1.528(2) . ?
C00I C00P 1.390(3) . ?
C00J C00R 1.398(3) . ?
C00K H00K 0.9900 . ?
C00K H00N 0.9900 . ?
C00L H00L 1.0000 . ?
C00M H00M 0.9500 . ?
C00M C00U 1.382(3) . ?
C00N H00O 1.0000 . ?
C00O H00P 0.9500 . ?
C00O C00P 1.390(3) . ?
C00O C00Y 1.383(3) . ?
C00P H00Q 0.9500 . ?
C00Q H00R 0.9500 . ?
C00Q C00S 1.385(3) . ?
C00Q C00Z 1.378(3) . ?
C00R H00S 0.9500 . ?
C00R C00S 1.385(3) . ?
C00S H00V 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00W 1.387(3) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.390(3) . ?
C00V H00Y 0.9500 . ?
C00V C00Y 1.381(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C015 1.393(3) . ?
C00Y H00Z 0.9500 . ?
C00Z H00 0.9500 . ?
C010 H010 0.9500 . ?
C010 C014 1.382(3) . ?
C011 C012 1.519(3) . ?
C011 C017 1.525(3) . ?
C011 C019 1.527(3) . ?
C012 H01I 0.9800 . ?
C012 H01J 0.9800 . ?
C012 H01K 0.9800 . ?
C013 H01A 0.9900 . ?
C013 H01B 0.9900 . ?
C013 C016 1.526(3) . ?
C014 H014 0.9500 . ?
C014 C015 1.382(4) . ?
C015 H015 0.9500 . ?
C016 C018 1.522(3) . ?
C016 C01A 1.521(3) . ?
C017 H01L 0.9900 . ?
C017 H01M 0.9900 . ?
C018 H01C 0.9800 . ?
C018 H01D 0.9800 . ?
C018 H01E 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C019 H01P 0.9800 . ?
C01A H01F 0.9800 . ?
C01A H01G 0.9800 . ?
C01A H01H 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
C008 O001 C013 105.20(15) . . ?
C009 O002 C017 104.63(15) . . ?
C008 N003 C016 106.88(15) . . ?
C009 N004 C011 107.17(15) . . ?
C007 N005 H005 119.2 . . ?
C007 N005 C00C 121.60(15) . . ?
C00C N005 H005 119.2 . . ?
C00J N006 H006 118.4 . . ?
C00J N006 C00K 123.19(16) . . ?
C00K N006 H006 118.4 . . ?
N005 C007 C00F 122.32(17) . . ?
N005 C007 C00M 119.63(17) . . ?
C00F C007 C00M 118.01(16) . . ?
O001 C008 C00L 115.15(16) . . ?
N003 C008 O001 118.41(15) . . ?
N003 C008 C00L 126.43(16) . . ?
O002 C009 C00N 116.11(16) . . ?
N004 C009 O002 118.17(16) . . ?
N004 C009 C00N 125.71(16) . . ?
C00I C00A H00E 119.9 . . ?
C00I C00A C00V 120.28(19) . . ?
C00V C00A H00E 119.9 . . ?
H00G C00B H00I 108.0 . . ?
C00K C00B H00G 109.4 . . ?
C00K C00B H00I 109.4 . . ?
C00K C00B C00N 111.11(16) . . ?
C00N C00B H00G 109.4 . . ?
C00N C00B H00I 109.4 . . ?
N005 C00C H00A 109.6 . . ?
N005 C00C H00B 109.6 . . ?
N005 C00C C00E 110.19(15) . . ?
H00A C00C H00B 108.1 . . ?
C00E C00C H00A 109.6 . . ?
C00E C00C H00B 109.6 . . ?
C00J C00D H00J 119.7 . . ?
C00Z C00D H00J 119.7 . . ?
C00Z C00D C00J 120.5(2) . . ?
C00C C00E H00C 109.4 . . ?
C00C C00E H00D 109.4 . . ?
C00C C00E C00L 111.25(15) . . ?
H00C C00E H00D 108.0 . . ?
C00L C00E H00C 109.4 . . ?
C00L C00E H00D 109.4 . . ?
C007 C00F H00F 119.7 . . ?
C00T C00F C007 120.63(19) . . ?
C00T C00F H00F 119.7 . . ?
C00H C00G C00L 122.49(17) . . ?
C00H C00G C00X 118.78(17) . . ?
C00X C00G C00L 118.73(17) . . ?
C00G C00H H00H 119.9 . . ?
C00G C00H C010 120.3(2) . . ?
C010 C00H H00H 119.9 . . ?
C00A C00I C00N 122.81(18) . . ?
C00P C00I C00A 118.71(16) . . ?
C00P C00I C00N 118.48(17) . . ?
N006 C00J C00D 122.94(18) . . ?
N006 C00J C00R 119.11(17) . . ?
C00D C00J C00R 117.87(16) . . ?
N006 C00K C00B 110.90(16) . . ?
N006 C00K H00K 109.5 . . ?
N006 C00K H00N 109.5 . . ?
C00B C00K H00K 109.5 . . ?
C00B C00K H00N 109.5 . . ?
H00K C00K H00N 108.0 . . ?
C008 C00L C00E 111.20(14) . . ?
C008 C00L C00G 109.17(13) . . ?
C008 C00L H00L 107.3 . . ?
C00E C00L C00G 114.33(15) . . ?
C00E C00L H00L 107.3 . . ?
C00G C00L H00L 107.3 . . ?
C007 C00M H00M 119.5 . . ?
C00U C00M C007 120.91(18) . . ?
C00U C00M H00M 119.5 . . ?
C009 C00N C00B 111.22(14) . . ?
C009 C00N C00I 109.08(14) . . ?
C009 C00N H00O 107.3 . . ?
C00B C00N H00O 107.3 . . ?
C00I C00N C00B 114.38(15) . . ?
C00I C00N H00O 107.3 . . ?
C00P C00O H00P 120.0 . . ?
C00Y C00O H00P 120.0 . . ?
C00Y C00O C00P 120.1(2) . . ?
C00I C00P C00O 120.87(19) . . ?
C00I C00P H00Q 119.6 . . ?
C00O C00P H00Q 119.6 . . ?
C00S C00Q H00R 120.7 . . ?
C00Z C00Q H00R 120.7 . . ?
C00Z C00Q C00S 118.51(18) . . ?
C00J C00R H00S 119.6 . . ?
C00S C00R C00J 120.81(18) . . ?
C00S C00R H00S 119.6 . . ?
C00Q C00S H00V 119.5 . . ?
C00R C00S C00Q 120.95(19) . . ?
C00R C00S H00V 119.5 . . ?
C00F C00T H00T 119.6 . . ?
C00W C00T C00F 120.88(19) . . ?
C00W C00T H00T 119.6 . . ?
C00M C00U H00U 119.7 . . ?
C00M C00U C00W 120.7(2) . . ?
C00W C00U H00U 119.7 . . ?
C00A C00V H00Y 119.8 . . ?
C00Y C00V C00A 120.46(19) . . ?
C00Y C00V H00Y 119.8 . . ?
C00T C00W C00U 118.85(17) . . ?
C00T C00W H00W 120.6 . . ?
C00U C00W H00W 120.6 . . ?
C00G C00X H00X 119.7 . . ?
C00G C00X C015 120.7(2) . . ?
C015 C00X H00X 119.7 . . ?
C00O C00Y H00Z 120.2 . . ?
C00V C00Y C00O 119.61(17) . . ?
C00V C00Y H00Z 120.2 . . ?
C00D C00Z H00 119.3 . . ?
C00Q C00Z C00D 121.33(19) . . ?
C00Q C00Z H00 119.3 . . ?
C00H C010 H010 119.8 . . ?
C014 C010 C00H 120.4(2) . . ?
C014 C010 H010 119.8 . . ?
N004 C011 C012 108.47(15) . . ?
N004 C011 C017 102.63(15) . . ?
N004 C011 C019 109.45(15) . . ?
C012 C011 C017 112.72(17) . . ?
C012 C011 C019 111.38(19) . . ?
C017 C011 C019 111.7(2) . . ?
C011 C012 H01I 109.5 . . ?
C011 C012 H01J 109.5 . . ?
C011 C012 H01K 109.5 . . ?
H01I C012 H01J 109.5 . . ?
H01I C012 H01K 109.5 . . ?
H01J C012 H01K 109.5 . . ?
O001 C013 H01A 110.8 . . ?
O001 C013 H01B 110.8 . . ?
O001 C013 C016 104.84(15) . . ?
H01A C013 H01B 108.9 . . ?
C016 C013 H01A 110.8 . . ?
C016 C013 H01B 110.8 . . ?
C010 C014 H014 120.2 . . ?
C015 C014 C010 119.58(18) . . ?
C015 C014 H014 120.2 . . ?
C00X C015 H015 119.9 . . ?
C014 C015 C00X 120.2(2) . . ?
C014 C015 H015 119.9 . . ?
N003 C016 C013 102.78(15) . . ?
N003 C016 C018 108.26(16) . . ?
N003 C016 C01A 109.49(16) . . ?
C018 C016 C013 111.30(17) . . ?
C01A C016 C013 113.7(2) . . ?
C01A C016 C018 110.9(2) . . ?
O002 C017 C011 103.88(15) . . ?
O002 C017 H01L 111.0 . . ?
O002 C017 H01M 111.0 . . ?
C011 C017 H01L 111.0 . . ?
C011 C017 H01M 111.0 . . ?
H01L C017 H01M 109.0 . . ?
C016 C018 H01C 109.5 . . ?
C016 C018 H01D 109.5 . . ?
C016 C018 H01E 109.5 . . ?
H01C C018 H01D 109.5 . . ?
H01C C018 H01E 109.5 . . ?
H01D C018 H01E 109.5 . . ?
C011 C019 H01N 109.5 . . ?
C011 C019 H01O 109.5 . . ?
C011 C019 H01P 109.5 . . ?
H01N C019 H01O 109.5 . . ?
H01N C019 H01P 109.5 . . ?
H01O C019 H01P 109.5 . . ?
C016 C01A H01F 109.5 . . ?
C016 C01A H01G 109.5 . . ?
C016 C01A H01H 109.5 . . ?
H01F C01A H01G 109.5 . . ?
H01F C01A H01H 109.5 . . ?
H01G C01A H01H 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
O001 C008 C00L C00E -48.60(19) . . . . ?
O001 C008 C00L C00G 78.47(19) . . . . ?
O001 C013 C016 N003 -13.4(2) . . . . ?
O001 C013 C016 C018 102.25(18) . . . . ?
O001 C013 C016 C01A -131.69(19) . . . . ?
O002 C009 C00N C00B -45.7(2) . . . . ?
O002 C009 C00N C00I 81.4(2) . . . . ?
N003 C008 C00L C00E 132.57(18) . . . . ?
N003 C008 C00L C00G -100.4(2) . . . . ?
N004 C009 C00N C00B 135.72(18) . . . . ?
N004 C009 C00N C00I -97.2(2) . . . . ?
N004 C011 C017 O002 -18.1(2) . . . . ?
N005 C007 C00F C00T -176.29(17) . . . . ?
N005 C007 C00M C00U 176.42(17) . . . . ?
N005 C00C C00E C00L 178.14(14) . . . . ?
N006 C00J C00R C00S 175.64(16) . . . . ?
C007 N005 C00C C00E 170.37(14) . . . . ?
C007 C00F C00T C00W -0.5(3) . . . . ?
C007 C00M C00U C00W 0.3(3) . . . . ?
C008 O001 C013 C016 12.2(2) . . . . ?
C008 N003 C016 C013 10.1(2) . . . . ?
C008 N003 C016 C018 -107.73(19) . . . . ?
C008 N003 C016 C01A 131.3(2) . . . . ?
C009 O002 C017 C011 16.9(2) . . . . ?
C009 N004 C011 C012 -106.16(19) . . . . ?
C009 N004 C011 C017 13.3(2) . . . . ?
C009 N004 C011 C019 132.1(2) . . . . ?
C00A C00I C00N C009 -96.6(2) . . . . ?
C00A C00I C00N C00B 28.6(2) . . . . ?
C00A C00I C00P C00O -1.3(3) . . . . ?
C00A C00V C00Y C00O -0.4(3) . . . . ?
C00C N005 C007 C00F -18.5(3) . . . . ?
C00C N005 C007 C00M 163.76(16) . . . . ?
C00C C00E C00L C008 -64.25(17) . . . . ?
C00C C00E C00L C00G 171.56(13) . . . . ?
C00D C00J C00R C00S -1.3(3) . . . . ?
C00F C007 C00M C00U -1.4(3) . . . . ?
C00F C00T C00W C00U -0.6(3) . . . . ?
C00G C00H C010 C014 -0.1(3) . . . . ?
C00G C00X C015 C014 0.3(3) . . . . ?
C00H C00G C00L C008 -102.10(19) . . . . ?
C00H C00G C00L C00E 23.2(2) . . . . ?
C00H C00G C00X C015 0.1(3) . . . . ?
C00H C010 C014 C015 0.4(3) . . . . ?
C00I C00A C00V C00Y 0.1(3) . . . . ?
C00J N006 C00K C00B 160.63(15) . . . . ?
C00J C00D C00Z C00Q -0.8(3) . . . . ?
C00J C00R C00S C00Q 0.0(3) . . . . ?
C00K N006 C00J C00D -20.8(3) . . . . ?
C00K N006 C00J C00R 162.38(17) . . . . ?
C00K C00B C00N C009 -66.01(18) . . . . ?
C00K C00B C00N C00I 169.87(14) . . . . ?
C00L C00G C00H C010 179.21(16) . . . . ?
C00L C00G C00X C015 -179.32(16) . . . . ?
C00M C007 C00F C00T 1.4(3) . . . . ?
C00M C00U C00W C00T 0.7(3) . . . . ?
C00N C00B C00K N006 174.14(14) . . . . ?
C00N C00I C00P C00O 178.73(16) . . . . ?
C00P C00I C00N C009 83.38(19) . . . . ?
C00P C00I C00N C00B -151.37(16) . . . . ?
C00P C00O C00Y C00V -0.1(3) . . . . ?
C00S C00Q C00Z C00D -0.5(3) . . . . ?
C00V C00A C00I C00N -179.26(16) . . . . ?
C00V C00A C00I C00P 0.7(3) . . . . ?
C00X C00G C00H C010 -0.2(3) . . . . ?
C00X C00G C00L C008 77.28(19) . . . . ?
C00X C00G C00L C00E -157.45(15) . . . . ?
C00Y C00O C00P C00I 1.0(3) . . . . ?
C00Z C00D C00J N006 -175.13(18) . . . . ?
C00Z C00D C00J C00R 1.7(3) . . . . ?
C00Z C00Q C00S C00R 0.9(3) . . . . ?
C010 C014 C015 C00X -0.5(3) . . . . ?
C011 N004 C009 O002 -2.8(2) . . . . ?
C011 N004 C009 C00N 175.76(16) . . . . ?
C012 C011 C017 O002 98.34(18) . . . . ?
C013 O001 C008 N003 -6.4(2) . . . . ?
C013 O001 C008 C00L 174.68(16) . . . . ?
C016 N003 C008 O001 -2.8(2) . . . . ?
C016 N003 C008 C00L 176.02(16) . . . . ?
C017 O002 C009 N004 -9.5(2) . . . . ?
C017 O002 C009 C00N 171.73(16) . . . . ?
C019 C011 C017 O002 -135.31(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
