# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_wdl6_55_0m
_database_code_depnum_ccdc_archive 'CCDC 1988838'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu yang'
;ShanghaiTech University
China
;
_audit_update_record             
;
2020-03-07 deposited with the CCDC.	2020-04-24 downloaded from the CCDC.
;
_audit_creation_date             2020-03-06
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 N4 O5'
_chemical_formula_sum            'C31 H38 N4 O5'
_chemical_formula_weight         546.65
_chemical_absolute_configuration ?
_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      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                   10.1246(3)
_cell_length_b                   16.0039(5)
_cell_length_c                   18.3736(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2977.13(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9548
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      78.80
_cell_measurement_theta_min      5.17
_shelx_estimated_absorpt_T_max   0.987
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1259 before and 0.0786 after correction.
The Ratio of minimum to maximum transmission is 0.8349.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61146
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         79.180
_diffrn_reflns_theta_min         3.663
_diffrn_ambient_temperature      149.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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         0.775
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5918
_reflns_number_total             6406
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.037
_refine_ls_abs_structure_details 
;
 Flack x determined using 2437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6406
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.080
_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)+(0.0496P)²+0.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1066
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 N00B(H00A,H00B)
3.b Secondary CH2 refined with riding coordinates:
 C00Z(H00X,H00Z), C4(H4A,H4B)
3.c Aromatic/amide H refined with riding coordinates:
 N007(H007), N008(H008), C00I(H00I), C00J(H00J), C00O(H00O), C00Y(H00Y),
 C010(H010), C012(H012), C014(H014), C2(H2), C3(H3), C7(H7), C6(H6), C5(H5)
3.d Idealised Me refined as rotating group:
 C00N(H00C,H00D,H00E), C00P(H00F,H00G,H00H), C00Q(H00K,H00L,H00M), C00R(H00N,
 H00P,H00Q), C00S(H00R,H00S,H00T), C00X(H00U,H00V,H00W)
;
_atom_sites_solution_hydrogens   mixed
_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 0.56998(19) 0.24844(10) 0.83269(9) 0.0345(4) Uani 1 1 d . . . . .
O002 O 0.73058(16) 0.48295(11) 0.73177(11) 0.0395(4) Uani 1 1 d . . . . .
O003 O 0.66702(19) 0.60655(11) 0.77989(11) 0.0413(4) Uani 1 1 d . . . . .
O004 O 0.29413(19) 0.65202(10) 0.81165(10) 0.0382(4) Uani 1 1 d . . . . .
O005 O 0.3880(2) 0.53265(11) 0.85127(10) 0.0438(5) Uani 1 1 d . . . . .
N006 N 0.51998(18) 0.52162(11) 0.72255(10) 0.0266(4) Uani 1 1 d . . . . .
N007 N 0.4973(2) 0.37917(11) 0.80488(10) 0.0277(4) Uani 1 1 d . . . . .
H007 H 0.476781 0.427668 0.824423 0.033 Uiso 1 1 calc R U . . .
N008 N 0.4199(2) 0.58027(11) 0.73488(11) 0.0296(4) Uani 1 1 d . . . . .
H008 H 0.390334 0.612915 0.699945 0.036 Uiso 1 1 calc R U . . .
C009 C 0.6425(2) 0.54237(14) 0.74778(13) 0.0309(5) Uani 1 1 d . . . . .
C00A C 0.4764(2) 0.43888(14) 0.60944(12) 0.0265(4) Uani 1 1 d . . . . .
N00B N 0.4085(3) 0.21272(13) 0.59142(12) 0.0418(5) Uani 1 1 d . . . . .
H00A H 0.361194 0.181362 0.621209 0.050 Uiso 1 1 d R U . . .
H00B H 0.364385 0.219701 0.550379 0.050 Uiso 1 1 d R U . . .
C00C C 0.3702(3) 0.58420(14) 0.80429(13) 0.0323(5) Uani 1 1 d . . . . .
C00D C 0.4768(2) 0.37167(13) 0.72900(12) 0.0254(4) Uani 1 1 d . . . . .
C00E C 0.4314(2) 0.28935(14) 0.62309(12) 0.0287(4) Uani 1 1 d . . . . .
C00F C 0.4898(2) 0.44428(13) 0.68566(12) 0.0257(4) Uani 1 1 d . . . . .
C00G C 0.5448(2) 0.32027(13) 0.85092(12) 0.0261(4) Uani 1 1 d . . . . .
C00I C 0.4465(2) 0.29560(13) 0.69835(12) 0.0279(4) Uani 1 1 d . . . . .
H00I H 0.435863 0.247649 0.728265 0.034 Uiso 1 1 calc R U . . .
C00J C 0.4463(2) 0.36074(14) 0.58068(12) 0.0290(5) Uani 1 1 d . . . . .
H00J H 0.435448 0.355893 0.529494 0.035 Uiso 1 1 calc R U . . .
C00K C 0.5643(2) 0.34999(14) 0.92999(12) 0.0306(5) Uani 1 1 d . . . . .
C00L C 0.4875(2) 0.51318(15) 0.55621(12) 0.0321(5) Uani 1 1 d . . . . .
C00N C 0.5856(3) 0.58139(15) 0.57897(13) 0.0341(5) Uani 1 1 d . . . . .
H00C H 0.548787 0.613365 0.619685 0.051 Uiso 1 1 calc R U . . .
H00D H 0.601728 0.618903 0.537758 0.051 Uiso 1 1 calc R U . . .
H00E H 0.668942 0.555476 0.593993 0.051 Uiso 1 1 calc R U . . .
C00O C 0.8674(3) 0.3448(2) 0.78349(16) 0.0520(7) Uani 1 1 d . . . . .
H00O H 0.776356 0.341203 0.771414 0.062 Uiso 1 1 calc R U . . .
C00P C 0.6387(3) 0.43369(17) 0.93226(15) 0.0432(6) Uani 1 1 d . . . . .
H00F H 0.720061 0.429195 0.903616 0.065 Uiso 1 1 calc R U . . .
H00G H 0.660828 0.447443 0.982789 0.065 Uiso 1 1 calc R U . . .
H00H H 0.582716 0.477782 0.911829 0.065 Uiso 1 1 calc R U . . .
C00Q C 0.6455(3) 0.28490(18) 0.97067(15) 0.0465(7) Uani 1 1 d . . . . .
H00K H 0.598056 0.231512 0.970796 0.070 Uiso 1 1 calc R U . . .
H00L H 0.659556 0.303465 1.020895 0.070 Uiso 1 1 calc R U . . .
H00M H 0.731007 0.277833 0.946479 0.070 Uiso 1 1 calc R U . . .
C00R C 0.3489(3) 0.55065(18) 0.54744(19) 0.0496(7) Uani 1 1 d . . . . .
H00N H 0.287365 0.506947 0.531799 0.074 Uiso 1 1 calc R U . . .
H00P H 0.351361 0.595154 0.510828 0.074 Uiso 1 1 calc R U . . .
H00Q H 0.319564 0.573800 0.594095 0.074 Uiso 1 1 calc R U . . .
C00S C 0.5348(3) 0.48289(19) 0.48076(14) 0.0492(7) Uani 1 1 d . . . . .
H00R H 0.618405 0.452617 0.486097 0.074 Uiso 1 1 calc R U . . .
H00S H 0.547875 0.531155 0.448732 0.074 Uiso 1 1 calc R U . . .
H00T H 0.468242 0.445680 0.459585 0.074 Uiso 1 1 calc R U . . .
C00T C 0.9320(3) 0.4206(2) 0.77751(15) 0.0516(8) Uani 1 1 d . . . . .
C00X C 0.4284(3) 0.3598(2) 0.96510(15) 0.0480(7) Uani 1 1 d . . . . .
H00U H 0.379620 0.404496 0.940388 0.072 Uiso 1 1 calc R U . . .
H00V H 0.438977 0.374083 1.016643 0.072 Uiso 1 1 calc R U . . .
H00W H 0.379355 0.307278 0.960777 0.072 Uiso 1 1 calc R U . . .
C00Y C 1.0662(3) 0.4246(3) 0.79434(19) 0.0732(12) Uani 1 1 d . . . . .
H00Y H 1.111955 0.476208 0.790047 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.8647(3) 0.4991(2) 0.7549(2) 0.0587(9) Uani 1 1 d . . . . .
H00X H 0.863908 0.538825 0.796127 0.070 Uiso 1 1 calc R U . . .
H00Z H 0.914389 0.525064 0.714372 0.070 Uiso 1 1 calc R U . . .
C010 C 0.9341(4) 0.2738(3) 0.80696(19) 0.0715(11) Uani 1 1 d . . . . .
H010 H 0.888687 0.222073 0.811512 0.086 Uiso 1 1 calc R U . . .
C012 C 1.1327(4) 0.3542(5) 0.8172(2) 0.0942(18) Uani 1 1 d . . . . .
H012 H 1.224101 0.357473 0.828541 0.113 Uiso 1 1 calc R U . . .
C014 C 1.0674(5) 0.2791(4) 0.8237(2) 0.0938(17) Uani 1 1 d . . . . .
H014 H 1.113805 0.230801 0.839605 0.113 Uiso 1 1 calc R U . . .
C1 C 0.1519(3) 0.73527(15) 0.88833(13) 0.0358(5) Uani 1 1 d . . . . .
C2 C 0.1993(3) 0.81319(18) 0.90684(16) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.291157 0.820957 0.914850 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0201(3) 0.7260(2) 0.87521(18) 0.0558(8) Uani 1 1 d . . . . .
H3 H -0.013547 0.672914 0.861356 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2479(4) 0.6638(2) 0.88674(17) 0.0549(8) Uani 1 1 d . . . . .
H4A H 0.323754 0.675939 0.919039 0.066 Uiso 1 1 calc R U . . .
H4B H 0.204313 0.612199 0.904284 0.066 Uiso 1 1 calc R U . . .
C7 C 0.1138(5) 0.8801(2) 0.91382(18) 0.0640(10) Uani 1 1 d . U . . .
H7 H 0.146720 0.933481 0.927341 0.077 Uiso 1 1 calc R U . . .
C6 C -0.0172(5) 0.8693(3) 0.9013(2) 0.0766(13) Uani 1 1 d . U . . .
H6 H -0.075978 0.915267 0.906096 0.092 Uiso 1 1 calc R U . . .
C5 C -0.0649(3) 0.7930(3) 0.8819(2) 0.0791(12) Uani 1 1 d . U . . .
H5 H -0.156603 0.785903 0.872941 0.095 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 C00G 1.224(3) . ?
O002 C009 1.336(3) . ?
O002 C00Z 1.446(3) . ?
O003 C009 1.210(3) . ?
O004 C00C 1.338(3) . ?
O004 C4 1.469(3) . ?
O005 C00C 1.208(3) . ?
N006 N008 1.400(3) . ?
N006 C009 1.366(3) . ?
N006 C00F 1.444(3) . ?
N007 H007 0.8800 . ?
N007 C00D 1.415(3) . ?
N007 C00G 1.355(3) . ?
N008 H008 0.8800 . ?
N008 C00C 1.372(3) . ?
C00A C00F 1.410(3) . ?
C00A C00J 1.391(3) . ?
C00A C00L 1.544(3) . ?
N00B H00A 0.8836 . ?
N00B H00B 0.8835 . ?
N00B C00E 1.377(3) . ?
C00D C00F 1.415(3) . ?
C00D C00I 1.376(3) . ?
C00E C00I 1.395(3) . ?
C00E C00J 1.391(3) . ?
C00G C00K 1.541(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00K C00P 1.537(3) . ?
C00K C00Q 1.523(3) . ?
C00K C00X 1.528(4) . ?
C00L C00N 1.534(3) . ?
C00L C00R 1.534(4) . ?
C00L C00S 1.545(4) . ?
C00N H00C 0.9800 . ?
C00N H00D 0.9800 . ?
C00N H00E 0.9800 . ?
C00O H00O 0.9500 . ?
C00O C00T 1.383(5) . ?
C00O C010 1.391(5) . ?
C00P H00F 0.9800 . ?
C00P H00G 0.9800 . ?
C00P H00H 0.9800 . ?
C00Q H00K 0.9800 . ?
C00Q H00L 0.9800 . ?
C00Q H00M 0.9800 . ?
C00R H00N 0.9800 . ?
C00R H00P 0.9800 . ?
C00R H00Q 0.9800 . ?
C00S H00R 0.9800 . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00T C00Y 1.394(4) . ?
C00T C00Z 1.488(5) . ?
C00X H00U 0.9800 . ?
C00X H00V 0.9800 . ?
C00X H00W 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.379(7) . ?
C00Z H00X 0.9900 . ?
C00Z H00Z 0.9900 . ?
C010 H010 0.9500 . ?
C010 C014 1.387(7) . ?
C012 H012 0.9500 . ?
C012 C014 1.377(8) . ?
C014 H014 0.9500 . ?
C1 C2 1.379(4) . ?
C1 C3 1.364(4) . ?
C1 C4 1.501(4) . ?
C2 H2 0.9500 . ?
C2 C7 1.383(5) . ?
C3 H3 0.9500 . ?
C3 C5 1.381(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C6 1.358(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.360(7) . ?
C5 H5 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
C009 O002 C00Z 115.8(2) . . ?
C00C O004 C4 112.49(19) . . ?
N008 N006 C00F 119.85(18) . . ?
C009 N006 N008 116.09(17) . . ?
C009 N006 C00F 124.05(18) . . ?
C00D N007 H007 116.3 . . ?
C00G N007 H007 116.3 . . ?
C00G N007 C00D 127.46(18) . . ?
N006 N008 H008 121.7 . . ?
C00C N008 N006 116.50(18) . . ?
C00C N008 H008 121.7 . . ?
O002 C009 N006 111.00(18) . . ?
O003 C009 O002 125.1(2) . . ?
O003 C009 N006 123.9(2) . . ?
C00F C00A C00L 125.1(2) . . ?
C00J C00A C00F 117.0(2) . . ?
C00J C00A C00L 117.87(19) . . ?
H00A N00B H00B 109.1 . . ?
C00E N00B H00A 109.6 . . ?
C00E N00B H00B 109.5 . . ?
O004 C00C N008 110.00(19) . . ?
O005 C00C O004 124.6(2) . . ?
O005 C00C N008 125.3(2) . . ?
N007 C00D C00F 118.12(18) . . ?
C00I C00D N007 120.7(2) . . ?
C00I C00D C00F 121.1(2) . . ?
N00B C00E C00I 120.1(2) . . ?
N00B C00E C00J 120.9(2) . . ?
C00J C00E C00I 119.0(2) . . ?
C00A C00F N006 122.64(19) . . ?
C00A C00F C00D 119.98(19) . . ?
C00D C00F N006 117.36(18) . . ?
O001 C00G N007 123.8(2) . . ?
O001 C00G C00K 121.4(2) . . ?
N007 C00G C00K 114.79(18) . . ?
C00D C00I C00E 119.6(2) . . ?
C00D C00I H00I 120.2 . . ?
C00E C00I H00I 120.2 . . ?
C00A C00J H00J 118.3 . . ?
C00E C00J C00A 123.3(2) . . ?
C00E C00J H00J 118.3 . . ?
C00P C00K C00G 110.93(19) . . ?
C00Q C00K C00G 108.70(19) . . ?
C00Q C00K C00P 108.6(2) . . ?
C00Q C00K C00X 110.5(2) . . ?
C00X C00K C00G 108.3(2) . . ?
C00X C00K C00P 109.9(2) . . ?
C00A C00L C00S 110.4(2) . . ?
C00N C00L C00A 114.98(19) . . ?
C00N C00L C00S 105.5(2) . . ?
C00R C00L C00A 107.55(19) . . ?
C00R C00L C00N 110.0(2) . . ?
C00R C00L C00S 108.2(2) . . ?
C00L C00N H00C 109.5 . . ?
C00L C00N H00D 109.5 . . ?
C00L C00N H00E 109.5 . . ?
H00C C00N H00D 109.5 . . ?
H00C C00N H00E 109.5 . . ?
H00D C00N H00E 109.5 . . ?
C00T C00O H00O 119.6 . . ?
C00T C00O C010 120.8(3) . . ?
C010 C00O H00O 119.6 . . ?
C00K C00P H00F 109.5 . . ?
C00K C00P H00G 109.5 . . ?
C00K C00P H00H 109.5 . . ?
H00F C00P H00G 109.5 . . ?
H00F C00P H00H 109.5 . . ?
H00G C00P H00H 109.5 . . ?
C00K C00Q H00K 109.5 . . ?
C00K C00Q H00L 109.5 . . ?
C00K C00Q H00M 109.5 . . ?
H00K C00Q H00L 109.5 . . ?
H00K C00Q H00M 109.5 . . ?
H00L C00Q H00M 109.5 . . ?
C00L C00R H00N 109.5 . . ?
C00L C00R H00P 109.5 . . ?
C00L C00R H00Q 109.5 . . ?
H00N C00R H00P 109.5 . . ?
H00N C00R H00Q 109.5 . . ?
H00P C00R H00Q 109.5 . . ?
C00L C00S H00R 109.5 . . ?
C00L C00S H00S 109.5 . . ?
C00L C00S H00T 109.5 . . ?
H00R C00S H00S 109.5 . . ?
H00R C00S H00T 109.5 . . ?
H00S C00S H00T 109.5 . . ?
C00O C00T C00Y 118.9(4) . . ?
C00O C00T C00Z 123.1(2) . . ?
C00Y C00T C00Z 118.0(4) . . ?
C00K C00X H00U 109.5 . . ?
C00K C00X H00V 109.5 . . ?
C00K C00X H00W 109.5 . . ?
H00U C00X H00V 109.5 . . ?
H00U C00X H00W 109.5 . . ?
H00V C00X H00W 109.5 . . ?
C00T C00Y H00Y 119.8 . . ?
C012 C00Y C00T 120.4(5) . . ?
C012 C00Y H00Y 119.8 . . ?
O002 C00Z C00T 111.2(3) . . ?
O002 C00Z H00X 109.4 . . ?
O002 C00Z H00Z 109.4 . . ?
C00T C00Z H00X 109.4 . . ?
C00T C00Z H00Z 109.4 . . ?
H00X C00Z H00Z 108.0 . . ?
C00O C010 H010 120.3 . . ?
C014 C010 C00O 119.4(5) . . ?
C014 C010 H010 120.3 . . ?
C00Y C012 H012 119.8 . . ?
C014 C012 C00Y 120.4(4) . . ?
C014 C012 H012 119.8 . . ?
C010 C014 H014 120.0 . . ?
C012 C014 C010 120.1(5) . . ?
C012 C014 H014 120.0 . . ?
C2 C1 C4 118.0(3) . . ?
C3 C1 C2 118.8(3) . . ?
C3 C1 C4 123.1(3) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C7 120.4(3) . . ?
C7 C2 H2 119.8 . . ?
C1 C3 H3 119.7 . . ?
C1 C3 C5 120.6(3) . . ?
C5 C3 H3 119.7 . . ?
O004 C4 C1 108.8(2) . . ?
O004 C4 H4A 109.9 . . ?
O004 C4 H4B 109.9 . . ?
C1 C4 H4A 109.9 . . ?
C1 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C7 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C3 C5 H5 120.0 . . ?
C6 C5 C3 120.0(3) . . ?
C6 C5 H5 120.0 . . ?

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 C00G C00K C00P 132.4(2) . . . . ?
O001 C00G C00K C00Q 13.1(3) . . . . ?
O001 C00G C00K C00X -106.9(3) . . . . ?
N006 N008 C00C O004 168.72(19) . . . . ?
N006 N008 C00C O005 -13.9(4) . . . . ?
N007 C00D C00F N006 -1.5(3) . . . . ?
N007 C00D C00F C00A 177.0(2) . . . . ?
N007 C00D C00I C00E -177.7(2) . . . . ?
N007 C00G C00K C00P -48.2(3) . . . . ?
N007 C00G C00K C00Q -167.5(2) . . . . ?
N007 C00G C00K C00X 72.5(3) . . . . ?
N008 N006 C009 O002 -178.70(19) . . . . ?
N008 N006 C009 O003 0.8(3) . . . . ?
N008 N006 C00F C00A 79.2(3) . . . . ?
N008 N006 C00F C00D -102.3(2) . . . . ?
C009 O002 C00Z C00T 144.9(3) . . . . ?
C009 N006 N008 C00C -76.3(3) . . . . ?
C009 N006 C00F C00A -101.4(3) . . . . ?
C009 N006 C00F C00D 77.1(3) . . . . ?
N00B C00E C00I C00D 176.3(2) . . . . ?
N00B C00E C00J C00A -176.5(2) . . . . ?
C00C O004 C4 C1 -173.9(2) . . . . ?
C00D N007 C00G O001 -4.6(4) . . . . ?
C00D N007 C00G C00K 176.0(2) . . . . ?
C00F N006 N008 C00C 103.1(2) . . . . ?
C00F N006 C009 O002 1.9(3) . . . . ?
C00F N006 C009 O003 -178.6(2) . . . . ?
C00F C00A C00J C00E -1.0(3) . . . . ?
C00F C00A C00L C00N 33.3(3) . . . . ?
C00F C00A C00L C00R -89.6(3) . . . . ?
C00F C00A C00L C00S 152.5(2) . . . . ?
C00F C00D C00I C00E 1.6(3) . . . . ?
C00G N007 C00D C00F -149.5(2) . . . . ?
C00G N007 C00D C00I 29.9(3) . . . . ?
C00I C00D C00F N006 179.1(2) . . . . ?
C00I C00D C00F C00A -2.3(3) . . . . ?
C00I C00E C00J C00A 0.3(4) . . . . ?
C00J C00A C00F N006 -179.6(2) . . . . ?
C00J C00A C00F C00D 2.0(3) . . . . ?
C00J C00A C00L C00N -149.1(2) . . . . ?
C00J C00A C00L C00R 88.0(3) . . . . ?
C00J C00A C00L C00S -29.9(3) . . . . ?
C00J C00E C00I C00D -0.6(3) . . . . ?
C00L C00A C00F N006 -1.9(3) . . . . ?
C00L C00A C00F C00D 179.6(2) . . . . ?
C00L C00A C00J C00E -178.8(2) . . . . ?
C00O C00T C00Y C012 -0.6(5) . . . . ?
C00O C00T C00Z O002 -7.2(4) . . . . ?
C00O C010 C014 C012 0.2(6) . . . . ?
C00T C00O C010 C014 -0.8(5) . . . . ?
C00T C00Y C012 C014 0.0(6) . . . . ?
C00Y C00T C00Z O002 173.7(3) . . . . ?
C00Y C012 C014 C010 0.2(7) . . . . ?
C00Z O002 C009 O003 -0.6(4) . . . . ?
C00Z O002 C009 N006 179.0(2) . . . . ?
C00Z C00T C00Y C012 178.5(3) . . . . ?
C010 C00O C00T C00Y 1.0(4) . . . . ?
C010 C00O C00T C00Z -178.1(3) . . . . ?
C1 C2 C7 C6 -1.0(5) . . . . ?
C1 C3 C5 C6 0.4(5) . . . . ?
C2 C1 C3 C5 -1.4(4) . . . . ?
C2 C1 C4 O004 -95.9(3) . . . . ?
C2 C7 C6 C5 0.0(6) . . . . ?
C3 C1 C2 C7 1.7(4) . . . . ?
C3 C1 C4 O004 86.8(3) . . . . ?
C4 O004 C00C O005 7.9(4) . . . . ?
C4 O004 C00C N008 -174.8(2) . . . . ?
C4 C1 C2 C7 -175.7(3) . . . . ?
C4 C1 C3 C5 175.9(3) . . . . ?
C7 C6 C5 C3 0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
