# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_n200907a
_database_code_depnum_ccdc_archive 'CCDC 2036012'
_audit_update_record             
;
2020-10-08 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H13 N3 O2'
_chemical_formula_weight         291.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3313(8)
_cell_length_b                   9.8531(9)
_cell_length_c                   10.1569(9)
_cell_angle_alpha                108.233(2)
_cell_angle_beta                 107.923(2)
_cell_angle_gamma                93.672(2)
_cell_volume                     741.52(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2102
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.04

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            CLOURLESS
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             304
_exptl_transmission_factor_min   0.981
_exptl_transmission_factor_max   0.984
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.088
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4877
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.211
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3072
_reflns_number_gt                2478
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0558P)²+0.0924P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3072
_refine_ls_number_parameters     199
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1050
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
N1 N 0.50278(14) 0.33872(12) 0.21846(12) 0.0446(3) Uani 1 1 d . . . . .
N2 N 0.53723(16) 0.42428(13) 0.14453(14) 0.0547(3) Uani 1 1 d . . . . .
N3 N 0.49755(15) 0.10042(13) 0.21538(14) 0.0538(3) Uani 1 1 d . . . . .
O1 O 0.24511(15) 0.20225(11) 0.57373(13) 0.0635(3) Uani 1 1 d . . . . .
O2 O 0.05847(13) 0.35524(11) 0.59025(12) 0.0576(3) Uani 1 1 d . . . . .
C1 C 0.39088(15) 0.38956(14) 0.28873(14) 0.0419(3) Uani 1 1 d . . . . .
C2 C 0.44608(19) 0.52780(16) 0.16881(17) 0.0549(4) Uani 1 1 d . . . . .
H2 H 0.4440 0.6026 0.1311 0.066 Uiso 1 1 calc R U . . .
C3 C 0.35352(18) 0.51194(15) 0.25736(16) 0.0504(3) Uani 1 1 d . . . . .
H3 H 0.2810 0.5720 0.2889 0.061 Uiso 1 1 calc R U . . .
C4 C 0.58448(16) 0.21541(14) 0.21163(14) 0.0430(3) Uani 1 1 d . . . . .
C5 C 0.74567(19) 0.22204(18) 0.19971(17) 0.0569(4) Uani 1 1 d . . . . .
H5 H 0.8026 0.3065 0.2000 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8185(2) 0.09997(19) 0.18752(18) 0.0643(4) Uani 1 1 d . . . . .
H6 H 0.9259 0.0995 0.1779 0.077 Uiso 1 1 calc R U . . .
C7 C 0.7306(2) -0.02216(18) 0.18969(18) 0.0639(4) Uani 1 1 d . . . . .
H7 H 0.7768 -0.1066 0.1807 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5735(2) -0.01615(17) 0.20541(19) 0.0633(4) Uani 1 1 d . . . . .
H8 H 0.5161 -0.0981 0.2094 0.076 Uiso 1 1 calc R U . . .
C9 C 0.33885(17) 0.32570(14) 0.38360(14) 0.0445(3) Uani 1 1 d . . . . .
H9 H 0.3912 0.2501 0.4032 0.053 Uiso 1 1 calc R U . . .
C10 C 0.22216(17) 0.36764(15) 0.44405(15) 0.0485(3) Uani 1 1 d . . . . .
H10 H 0.1660 0.4418 0.4255 0.058 Uiso 1 1 calc R U . . .
C11 C 0.18147(17) 0.29705(14) 0.54041(15) 0.0453(3) Uani 1 1 d . . . . .
C12 C 0.00053(17) 0.29141(14) 0.67763(15) 0.0463(3) Uani 1 1 d . . . . .
C13 C 0.06510(18) 0.35717(15) 0.82790(16) 0.0520(3) Uani 1 1 d . . . . .
H13 H 0.1514 0.4387 0.8723 0.062 Uiso 1 1 calc R U . . .
C14 C -0.0009(2) 0.29961(17) 0.91233(17) 0.0594(4) Uani 1 1 d . . . . .
H14 H 0.0409 0.3430 1.0147 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1279(2) 0.17891(18) 0.84611(18) 0.0624(4) Uani 1 1 d . . . . .
H15 H -0.1719 0.1411 0.9036 0.075 Uiso 1 1 calc R U . . .
C16 C -0.1897(2) 0.11403(17) 0.69521(19) 0.0660(4) Uani 1 1 d . . . . .
H16 H -0.2753 0.0321 0.6505 0.079 Uiso 1 1 calc R U . . .
C17 C -0.1250(2) 0.17026(17) 0.60983(17) 0.0604(4) Uani 1 1 d . . . . .
H17 H -0.1661 0.1265 0.5075 0.072 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
N1 N2 1.3619(14) . ?
N1 C1 1.3694(16) . ?
N1 C4 1.4235(16) . ?
N2 C2 1.3171(19) . ?
N3 C4 1.3224(17) . ?
N3 C8 1.3376(19) . ?
O1 C11 1.1912(16) . ?
O2 C11 1.3594(16) . ?
O2 C12 1.4108(15) . ?
C1 C3 1.3711(18) . ?
C1 C9 1.4539(17) . ?
C2 C3 1.388(2) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.3842(19) . ?
C5 C6 1.370(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.378(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.3240(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.4685(18) . ?
C10 H10 0.9300 . ?
C12 C13 1.367(2) . ?
C12 C17 1.370(2) . ?
C13 C14 1.384(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?

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
N2 N1 C1 111.68(10) . . ?
N2 N1 C4 117.49(10) . . ?
C1 N1 C4 130.82(10) . . ?
C2 N2 N1 104.74(11) . . ?
C4 N3 C8 116.16(12) . . ?
C11 O2 C12 116.48(10) . . ?
N1 C1 C3 105.65(11) . . ?
N1 C1 C9 124.03(11) . . ?
C3 C1 C9 130.19(12) . . ?
N2 C2 C3 111.98(12) . . ?
N2 C2 H2 124.0 . . ?
C3 C2 H2 124.0 . . ?
C1 C3 C2 105.94(12) . . ?
C1 C3 H3 127.0 . . ?
C2 C3 H3 127.0 . . ?
N3 C4 C5 124.51(13) . . ?
N3 C4 N1 116.52(11) . . ?
C5 C4 N1 118.97(12) . . ?
C6 C5 C4 117.75(14) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C7 119.17(14) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 118.40(14) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
N3 C8 C7 123.97(14) . . ?
N3 C8 H8 118.0 . . ?
C7 C8 H8 118.0 . . ?
C10 C9 C1 124.56(12) . . ?
C10 C9 H9 117.7 . . ?
C1 C9 H9 117.7 . . ?
C9 C10 C11 120.02(12) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O1 C11 O2 122.79(12) . . ?
O1 C11 C10 126.47(12) . . ?
O2 C11 C10 110.73(11) . . ?
C13 C12 C17 121.83(13) . . ?
C13 C12 O2 118.80(13) . . ?
C17 C12 O2 119.28(13) . . ?
C12 C13 C14 118.44(14) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 120.50(14) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.04(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.05(15) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C12 C17 C16 119.14(14) . . ?
C12 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?

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
C1 N1 N2 C2 -0.19(16) . . . . ?
C4 N1 N2 C2 179.80(12) . . . . ?
N2 N1 C1 C3 0.08(15) . . . . ?
C4 N1 C1 C3 -179.91(13) . . . . ?
N2 N1 C1 C9 -176.08(12) . . . . ?
C4 N1 C1 C9 3.9(2) . . . . ?
N1 N2 C2 C3 0.23(17) . . . . ?
N1 C1 C3 C2 0.06(15) . . . . ?
C9 C1 C3 C2 175.89(13) . . . . ?
N2 C2 C3 C1 -0.19(18) . . . . ?
C8 N3 C4 C5 -0.6(2) . . . . ?
C8 N3 C4 N1 178.48(13) . . . . ?
N2 N1 C4 N3 -147.65(12) . . . . ?
C1 N1 C4 N3 32.3(2) . . . . ?
N2 N1 C4 C5 31.51(18) . . . . ?
C1 N1 C4 C5 -148.50(14) . . . . ?
N3 C4 C5 C6 1.6(2) . . . . ?
N1 C4 C5 C6 -177.50(13) . . . . ?
C4 C5 C6 C7 -0.9(2) . . . . ?
C5 C6 C7 C8 -0.6(2) . . . . ?
C4 N3 C8 C7 -1.0(2) . . . . ?
C6 C7 C8 N3 1.7(3) . . . . ?
N1 C1 C9 C10 -175.21(13) . . . . ?
C3 C1 C9 C10 9.6(2) . . . . ?
C1 C9 C10 C11 -178.95(12) . . . . ?
C12 O2 C11 O1 -3.8(2) . . . . ?
C12 O2 C11 C10 176.57(12) . . . . ?
C9 C10 C11 O1 0.7(2) . . . . ?
C9 C10 C11 O2 -179.70(12) . . . . ?
C11 O2 C12 C13 99.37(15) . . . . ?
C11 O2 C12 C17 -84.12(16) . . . . ?
C17 C12 C13 C14 -0.8(2) . . . . ?
O2 C12 C13 C14 175.59(12) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C13 C12 C17 C16 0.8(2) . . . . ?
O2 C12 C17 C16 -175.56(13) . . . . ?
C15 C16 C17 C12 -0.3(2) . . . . ?

_refine_diff_density_max         0.155
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.037

_shelxl_version_number           2013-2



####################################################################### 
# 
# 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_a201019a_sq
_database_code_depnum_ccdc_archive 'CCDC 2039563'
_audit_update_record             
;
2020-10-20 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C18 H19 N3 O4)'
_chemical_formula_sum            'C18 H18.48 N3 O4'
_chemical_formula_weight         340.84
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9764(3)
_cell_length_b                   13.0721(4)
_cell_length_c                   14.7472(5)
_cell_angle_alpha                76.686(3)
_cell_angle_beta                 81.794(3)
_cell_angle_gamma                89.401(3)
_cell_volume                     1851.86(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4886
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3120
_cell_measurement_theta_min      3.0630
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    0.727
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0690
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12492
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         3.112
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -24.00   1.00    4.35    --  -41.61 -57.00 -60.00   91
  2  ω    -82.00  -7.00   1.00    4.35    --  -41.61 125.00-150.00   75
  3  ω    -64.00  35.00   1.00    4.35    --  -41.61  77.00  60.00   99
  4  ω     13.00 114.00   1.00    4.35    --   41.61  57.00-180.00  101
  5  ω     34.00 118.00   1.00   39.39    --  105.20 -45.00  60.00   84
  6  ω     62.00 105.00   1.00   39.39    --  105.20 -94.00 150.00   43
  7  ω    119.00 176.00   1.00   39.39    --  105.20  61.00-150.00   57
  8  ω     33.00 130.00   1.00   39.39    --  105.20 -45.00 150.00   97
  9  ω     73.00 104.00   1.00   39.39    --  105.20 -94.00   0.00   31
 10  ω     25.00  52.00   1.00   39.39    --  105.20 -94.00   0.00   27
 11  ω     35.00 121.00   1.00   39.39    --  105.20 -61.00 -90.00   86
 12  ω     25.00 106.00   1.00   39.39    --  105.20 -94.00  60.00   81
 13  ω     85.00 112.00   1.00   39.39    --  105.20-125.00-120.00   27
 14  ω    100.00 135.00   1.00   39.39    --  105.20  45.00 -60.00   35
 15  ω     54.00 105.00   1.00   39.39    --  105.20 -94.00 -90.00   51
 16  ω     17.00 170.00   1.00   39.39    --  105.20   0.00  30.00  153
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1471874000
_diffrn_orient_matrix_UB_12      0.0209673000
_diffrn_orient_matrix_UB_13      0.0380459000
_diffrn_orient_matrix_UB_21      0.0065657000
_diffrn_orient_matrix_UB_22      0.1058682000
_diffrn_orient_matrix_UB_23      -0.0729678000
_diffrn_orient_matrix_UB_31      -0.0514561000
_diffrn_orient_matrix_UB_32      -0.0550174000
_diffrn_orient_matrix_UB_33      -0.0706894000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4999
_reflns_number_total             6603
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0047(6)
_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   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6603
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.1402
_refine_ls_restrained_S_all      1.086
_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)+(0.0631P)²+9.5104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3068
_refine_ls_wR_factor_ref         0.3175
_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. Restrained distances
 C13-C14 = C6A-C14
 1.47 with sigma of 0.01
 C28-C32 = C24A-C32
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(N4A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(C6) = Uanis(C13A)
Uanis(C12A) = Uanis(C8)
Uanis(C10A) = Uanis(C7)
Uanis(N2) = Uanis(N3A)
Uanis(N1) = Uanis(C9A)
Uanis(N6A) = Uanis(N5)
Uanis(C28A) = Uanis(C26)
Uanis(C30A) = Uanis(C25)
Uanis(C24) = Uanis(C31A)
Uanis(N4) = Uanis(C27A)
Uanis(C7A) = Uanis(C10)
Uanis(C12) = Uanis(C8A)
Uanis(C13) = Uanis(C6A)
Uanis(C9) = Uanis(N1A)
Uanis(C26A) = Uanis(C29)
Uanis(C28) = Uanis(C24A)
Uanis(C27) = Uanis(N4A)
Uanis(N5A) = Uanis(N6)
4. Others
 Sof(H23A)=Sof(H32A)=Sof(N4A)=Sof(C24A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=
 Sof(H25A)=Sof(N5A)=Sof(C27A)=Sof(C31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=Sof(H29A)=
 Sof(C28A)=Sof(H28A)=Sof(N6A)=1-FVAR(1)
 Sof(H23)=Sof(H32)=Sof(N4)=Sof(C24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(N5)=Sof(C27)=Sof(C28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(H31)=Sof(N6)=FVAR(1)
 Sof(H5B)=Sof(H14A)=Sof(N1A)=Sof(N2A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C6A)=Sof(C9A)=Sof(N3A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=
 Sof(H12A)=Sof(C13A)=1-FVAR(2)
 Sof(H5A)=Sof(H14)=Sof(N1)=Sof(N2)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C6)=
 Sof(C9)=Sof(N3)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=Sof(C13)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C17(H17A,H17B), C20(H20A,H20B), C35(H35A,H35B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C5(H5B), C14(H14), C14(H14A), C15(H15), C7(H7), C8(H8),
 C10(H10), C11(H11), C12(H12), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A),
 C12A(H12A), C22(H22), C23(H23), C23(H23A), C32(H32), C32(H32A), C33(H33),
 C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C26A(H26A), C25A(H25A),
 C30A(H30A), C29A(H29A), C28A(H28A)
5.c Fitted pentagon refined as free rotating group:
 N1(N2,C7,C8,C6), N1A(N2A,C7A,C8A,C6A), N4(C24,C25,C26,N5), N4A(C24A,C26A,C25A,
 N5A)
5.d Fitted hexagon refined as free rotating group:
 C9(N3,C10,C11,C12,C13), C9A(N3A,C10A,C11A,C12A,C13A), C27(C28,C29,C30,C31,N6),
  C27A(C31A,C30A,C29A,C28A,N6A)
5.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
O1 O 0.8963(5) 0.7711(4) 0.3612(4) 0.0709(16) Uani 1 1 d . . . . .
O2 O 0.6957(5) 0.7502(5) 0.3176(5) 0.0791(18) Uani 1 1 d . . . . .
O3 O 0.6623(5) 0.0758(4) 0.3112(4) 0.0667(15) Uani 1 1 d . . . . .
O4 O 0.4416(5) 0.0424(3) 0.3540(4) 0.0637(14) Uani 1 1 d . . . . .
C1 C 0.3371(9) -0.1157(7) 0.4481(8) 0.085(3) Uani 1 1 d . . . . .
H1A H 0.277336 -0.110633 0.401720 0.128 Uiso 1 1 calc GR . . . .
H1B H 0.298182 -0.080966 0.495961 0.128 Uiso 1 1 calc GR . . . .
H1C H 0.349899 -0.188434 0.476049 0.128 Uiso 1 1 calc GR . . . .
C2 C 0.4697(8) -0.0650(5) 0.4025(6) 0.065(2) Uani 1 1 d . . . . .
H2A H 0.528350 -0.063846 0.449392 0.078 Uiso 1 1 calc R . . . .
H2B H 0.513962 -0.103196 0.357899 0.078 Uiso 1 1 calc R . . . .
C3 C 0.5481(7) 0.1037(5) 0.3104(5) 0.0502(16) Uani 1 1 d . . . . .
C4 C 0.5059(7) 0.2082(5) 0.2629(5) 0.0518(16) Uani 1 1 d . . . . .
H4 H 0.413905 0.221153 0.263910 0.062 Uiso 1 1 calc R . . . .
C5 C 0.5934(6) 0.2831(5) 0.2194(5) 0.0491(16) Uani 1 1 d . . . . .
H5A H 0.683886 0.264578 0.216956 0.059 Uiso 0.521(7) 1 calc R . P A 1
H5B H 0.685209 0.273084 0.222556 0.059 Uiso 0.479(7) 1 calc R . P A 2
C14 C 0.8160(7) 0.5986(5) 0.2225(5) 0.0527(16) Uani 1 1 d D . . . .
H14 H 0.722709 0.605159 0.225083 0.063 Uiso 0.521(7) 1 calc R . P A 1
H14A H 0.724388 0.613191 0.223956 0.063 Uiso 0.479(7) 1 calc R . P A 2
C15 C 0.8829(7) 0.6539(5) 0.2655(6) 0.0552(18) Uani 1 1 d . . . . .
H15 H 0.976081 0.646560 0.263287 0.066 Uiso 1 1 calc R . . . .
C16 C 0.8128(7) 0.7283(5) 0.3180(6) 0.0566(18) Uani 1 1 d . . . . .
C17 C 0.8350(9) 0.8498(7) 0.4094(8) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.770364 0.816513 0.463563 0.097 Uiso 1 1 calc R . . . .
H17B H 0.788074 0.901098 0.367209 0.097 Uiso 1 1 calc R . . . .
C18 C 0.9475(10) 0.9016(6) 0.4399(6) 0.074(2) Uani 1 1 d . . . . .
H18A H 1.022061 0.916763 0.389551 0.111 Uiso 1 1 calc GR . . . .
H18B H 0.976352 0.855589 0.493942 0.111 Uiso 1 1 calc GR . . . .
H18C H 0.916481 0.965918 0.455784 0.111 Uiso 1 1 calc GR . . . .
N1 N 0.6701(9) 0.4683(12) 0.1320(13) 0.0345(17) Uani 0.521(7) 1 d . U P A 1
N2 N 0.6028(10) 0.5618(9) 0.0955(10) 0.0447(14) Uani 0.521(7) 1 d G . P A 1
C7 C 0.4611(9) 0.5403(7) 0.1163(7) 0.050(3) Uani 0.521(7) 1 d G . P A 1
H7 H 0.393538 0.587770 0.100430 0.060 Uiso 0.521(7) 1 calc R . P A 1
C8 C 0.4408(10) 0.4334(7) 0.1656(7) 0.037(3) Uani 0.521(7) 1 d G . P A 1
H8 H 0.357540 0.398687 0.187719 0.045 Uiso 0.521(7) 1 calc R . P A 1
C6 C 0.5699(13) 0.3890(8) 0.1753(11) 0.037(2) Uani 0.521(7) 1 d G . P A 1
C9 C 0.7984(9) 0.4619(14) 0.1418(13) 0.0367(19) Uani 0.521(7) 1 d . U P A 1
N3 N 0.8482(9) 0.3870(11) 0.0932(11) 0.045(6) Uani 0.521(7) 1 d G . P A 1
C10 C 0.9872(10) 0.3759(8) 0.0722(7) 0.062(4) Uani 0.521(7) 1 d G . P A 1
H10 H 1.020497 0.325820 0.039662 0.075 Uiso 0.521(7) 1 calc R . P A 1
C11 C 1.0763(8) 0.4398(8) 0.1000(7) 0.058(4) Uani 0.521(7) 1 d G . P A 1
H11 H 1.169316 0.432403 0.085959 0.070 Uiso 0.521(7) 1 calc R . P A 1
C12 C 1.0265(13) 0.5147(9) 0.1486(11) 0.049(4) Uani 0.521(7) 1 d G . P A 1
H12 H 1.086205 0.557407 0.167188 0.059 Uiso 0.521(7) 1 calc R . P A 1
C13 C 0.8876(14) 0.5257(12) 0.1696(13) 0.042(2) Uani 0.521(7) 1 d DG . P A 1
N1A N 0.7824(10) 0.4583(14) 0.1302(14) 0.0367(19) Uani 0.479(7) 1 d . U P A 2
N2A N 0.8672(12) 0.3843(12) 0.0946(12) 0.049(7) Uani 0.479(7) 1 d G . P A 2
C7A C 0.9998(11) 0.3981(9) 0.1150(8) 0.062(4) Uani 0.479(7) 1 d G . P A 2
H7A H 1.075215 0.359822 0.099485 0.075 Uiso 0.479(7) 1 calc R . P A 2
C8A C 0.9969(14) 0.4806(11) 0.1631(12) 0.049(4) Uani 0.479(7) 1 d G . P A 2
H8A H 1.070201 0.505905 0.184758 0.059 Uiso 0.479(7) 1 calc R . P A 2
C6A C 0.8626(17) 0.5178(13) 0.1725(15) 0.042(2) Uani 0.479(7) 1 d DG . P A 2
C9A C 0.6465(11) 0.4653(13) 0.1406(15) 0.0345(17) Uani 0.479(7) 1 d . U P A 2
N3A N 0.6162(10) 0.5670(12) 0.0965(12) 0.0447(14) Uani 0.479(7) 1 d G . P A 2
C10A C 0.4861(11) 0.5899(7) 0.0757(8) 0.050(3) Uani 0.479(7) 1 d G . P A 2
H10A H 0.465829 0.657979 0.046180 0.060 Uiso 0.479(7) 1 calc R . P A 2
C11A C 0.3863(9) 0.5111(8) 0.0988(7) 0.054(4) Uani 0.479(7) 1 d G . P A 2
H11A H 0.299302 0.526371 0.084884 0.065 Uiso 0.479(7) 1 calc R . P A 2
C12A C 0.4167(12) 0.4093(7) 0.1429(8) 0.037(3) Uani 0.479(7) 1 d G . P A 2
H12A H 0.349902 0.356563 0.158423 0.045 Uiso 0.479(7) 1 calc R . P A 2
C13A C 0.5467(15) 0.3864(9) 0.1638(13) 0.037(2) Uani 0.479(7) 1 d G . P A 2
O5 O -0.0468(5) 1.2837(4) 0.3548(4) 0.0568(12) Uani 1 1 d . . . . .
O6 O 0.1719(5) 1.2635(4) 0.3073(4) 0.0713(16) Uani 1 1 d . . . . .
O7 O 0.2101(4) 0.5777(4) 0.3077(4) 0.0588(13) Uani 1 1 d . . . . .
O8 O 0.4119(5) 0.5399(3) 0.3544(4) 0.0591(13) Uani 1 1 d . . . . .
C19 C -0.1344(10) 1.3949(7) 0.4525(8) 0.089(3) Uani 1 1 d . . . . .
H19A H -0.201778 1.410623 0.411210 0.134 Uiso 1 1 calc GR . . . .
H19B H -0.115899 1.456095 0.474631 0.134 Uiso 1 1 calc GR . . . .
H19C H -0.167030 1.338512 0.505174 0.134 Uiso 1 1 calc GR . . . .
C20 C -0.0085(8) 1.3631(6) 0.4008(6) 0.0595(18) Uani 1 1 d . . . . .
H20A H 0.034465 1.423069 0.354550 0.071 Uiso 1 1 calc R . . . .
H20B H 0.054631 1.334893 0.444042 0.071 Uiso 1 1 calc R . . . .
C21 C 0.0552(7) 1.2408(5) 0.3099(5) 0.0502(16) Uani 1 1 d . . . . .
C22 C 0.0074(6) 1.1621(5) 0.2642(5) 0.0481(15) Uani 1 1 d . . . . .
H22 H -0.085163 1.151666 0.266074 0.058 Uiso 1 1 calc R . . . .
C23 C 0.0940(7) 1.1058(5) 0.2204(5) 0.0483(15) Uani 1 1 d . . . . .
H23 H 0.185121 1.122444 0.217690 0.058 Uiso 0.544(7) 1 calc R . P B 1
H23A H 0.186436 1.113725 0.220816 0.058 Uiso 0.456(7) 1 calc R . P B 2
C32 C 0.3183(6) 0.7841(4) 0.2206(4) 0.0463(15) Uani 1 1 d D . . . .
H32 H 0.225364 0.775119 0.222968 0.056 Uiso 0.544(7) 1 calc R . P B 1
H32A H 0.227976 0.767535 0.220053 0.056 Uiso 0.456(7) 1 calc R . P B 2
C33 C 0.3878(7) 0.7072(5) 0.2629(5) 0.0518(16) Uani 1 1 d . . . . .
H33 H 0.479582 0.718384 0.263520 0.062 Uiso 1 1 calc R . . . .
C34 C 0.3252(7) 0.6023(5) 0.3101(5) 0.0462(15) Uani 1 1 d . . . . .
C35 C 0.3610(8) 0.4322(5) 0.4019(6) 0.0607(19) Uani 1 1 d . . . . .
H35A H 0.329014 0.397418 0.357279 0.073 Uiso 1 1 calc R . . . .
H35B H 0.286960 0.434128 0.451780 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4785(10) 0.3756(6) 0.4414(7) 0.078(2) Uani 1 1 d . . . . .
H36A H 0.551595 0.375938 0.391318 0.117 Uiso 1 1 calc GR . . . .
H36B H 0.451535 0.304324 0.472065 0.117 Uiso 1 1 calc GR . . . .
H36C H 0.507826 0.410248 0.486138 0.117 Uiso 1 1 calc GR . . . .
N4 N 0.1668(8) 0.9660(12) 0.1321(11) 0.0362(19) Uani 0.544(7) 1 d . U P B 1
C24 C 0.0669(13) 1.0234(9) 0.1768(10) 0.040(2) Uani 0.544(7) 1 d G . P B 1
C25 C -0.0624(10) 0.9833(7) 0.1706(8) 0.047(3) Uani 0.544(7) 1 d G . P B 1
H25 H -0.145575 1.006806 0.194128 0.056 Uiso 0.544(7) 1 calc R . P B 1
C26 C -0.0424(8) 0.9011(8) 0.1220(7) 0.053(3) Uani 0.544(7) 1 d G . P B 1
H26 H -0.110125 0.861302 0.108205 0.064 Uiso 0.544(7) 1 calc R . P B 1
N5 N 0.0993(9) 0.8904(11) 0.0983(9) 0.0489(15) Uani 0.544(7) 1 d G . P B 1
C27 C 0.2954(8) 0.9655(9) 0.1454(10) 0.033(2) Uani 0.544(7) 1 d . U P B 1
C28 C 0.3850(12) 0.8849(6) 0.1690(9) 0.039(2) Uani 0.544(7) 1 d DG . P B 1
C29 C 0.5239(11) 0.9048(5) 0.1468(8) 0.047(3) Uani 0.544(7) 1 d G . P B 1
H29 H 0.583836 0.850822 0.162655 0.056 Uiso 0.544(7) 1 calc R . P B 1
C30 C 0.5730(7) 1.0052(7) 0.1009(6) 0.053(3) Uani 0.544(7) 1 d G . P B 1
H30 H 0.665943 1.018467 0.086084 0.064 Uiso 0.544(7) 1 calc R . P B 1
C31 C 0.4834(9) 1.0858(5) 0.0773(8) 0.054(4) Uani 0.544(7) 1 d G . P B 1
H31 H 0.516308 1.153004 0.046575 0.065 Uiso 0.544(7) 1 calc R . P B 1
N6 N 0.3445(8) 1.0660(8) 0.0995(9) 0.0442(16) Uani 0.544(7) 1 d G . P B 1
N4A N 0.2817(10) 0.9729(11) 0.1270(11) 0.033(2) Uani 0.456(7) 1 d . U P B 2
C24A C 0.3608(15) 0.8922(7) 0.1739(11) 0.039(2) Uani 0.456(7) 1 d DG . P B 2
C26A C 0.4935(13) 0.9340(7) 0.1675(9) 0.047(3) Uani 0.456(7) 1 d G . P B 2
H26A H 0.565862 0.897967 0.192221 0.056 Uiso 0.456(7) 1 calc R . P B 2
C25A C 0.4965(10) 1.0406(7) 0.1166(9) 0.053(4) Uani 0.456(7) 1 d G . P B 2
H25A H 0.571012 1.086544 0.102246 0.064 Uiso 0.456(7) 1 calc R . P B 2
N5A N 0.3655(11) 1.0646(8) 0.0916(11) 0.0442(16) Uani 0.456(7) 1 d G . P B 2
C27A C 0.1438(12) 0.9611(15) 0.1458(14) 0.0362(19) Uani 0.456(7) 1 d . U P B 2
C31A C 0.0447(17) 1.0295(12) 0.1700(12) 0.040(2) Uani 0.456(7) 1 d G . P B 2
C30A C -0.0848(14) 1.0222(8) 0.1473(10) 0.047(3) Uani 0.456(7) 1 d G . P B 2
H30A H -0.151077 1.067980 0.163516 0.056 Uiso 0.456(7) 1 calc R . P B 2
C29A C -0.1152(9) 0.9466(9) 0.1003(8) 0.064(5) Uani 0.456(7) 1 d G . P B 2
H29A H -0.201893 0.941719 0.085101 0.077 Uiso 0.456(7) 1 calc R . P B 2
C28A C -0.0162(12) 0.8782(10) 0.0761(9) 0.053(3) Uani 0.456(7) 1 d G . P B 2
H28A H -0.036526 0.827560 0.044639 0.064 Uiso 0.456(7) 1 calc R . P B 2
N6A N 0.1134(10) 0.8854(13) 0.0988(12) 0.0489(15) Uani 0.456(7) 1 d G . P B 2


_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
O1 C16 1.318(8) . ?
O1 C17 1.462(9) . ?
O2 C16 1.200(8) . ?
O3 C3 1.194(8) . ?
O4 C2 1.465(8) . ?
O4 C3 1.331(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.484(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.471(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.305(9) . ?
C5 H5A 0.9300 . ?
C5 H5B 0.9300 . ?
C5 C6 1.419(11) . ?
C5 C13A 1.516(12) . ?
C14 H14 0.9300 . ?
C14 H14A 0.9300 . ?
C14 C15 1.310(9) . ?
C14 C13 1.482(8) . ?
C14 C6A 1.457(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.488(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.490(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
N1 N2 1.4200 . ?
N1 C6 1.4200 . ?
N1 C9 1.309(13) . ?
N2 C7 1.4200 . ?
C7 H7 0.9300 . ?
C7 C8 1.4200 . ?
C8 H8 0.9300 . ?
C8 C6 1.4200 . ?
C9 N3 1.3900 . ?
C9 C13 1.3900 . ?
N3 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C13 1.3900 . ?
N1A N2A 1.4200 . ?
N1A C6A 1.4200 . ?
N1A C9A 1.347(14) . ?
N2A C7A 1.4200 . ?
C7A H7A 0.9300 . ?
C7A C8A 1.4200 . ?
C8A H8A 0.9300 . ?
C8A C6A 1.4200 . ?
C9A N3A 1.3900 . ?
C9A C13A 1.3900 . ?
N3A C10A 1.3900 . ?
C10A H10A 0.9300 . ?
C10A C11A 1.3900 . ?
C11A H11A 0.9300 . ?
C11A C12A 1.3900 . ?
C12A H12A 0.9300 . ?
C12A C13A 1.3900 . ?
O5 C20 1.445(8) . ?
O5 C21 1.325(7) . ?
O6 C21 1.197(8) . ?
O7 C34 1.203(8) . ?
O8 C34 1.319(8) . ?
O8 C35 1.479(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C20 1.481(10) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.471(9) . ?
C22 H22 0.9300 . ?
C22 C23 1.324(9) . ?
C23 H23 0.9300 . ?
C23 H23A 0.9300 . ?
C23 C24 1.421(11) . ?
C23 C31A 1.498(12) . ?
C32 H32 0.9300 . ?
C32 H32A 0.9300 . ?
C32 C33 1.304(9) . ?
C32 C28 1.474(7) . ?
C32 C24A 1.461(8) . ?
C33 H33 0.9300 . ?
C33 C34 1.487(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.497(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N4 C24 1.4200 . ?
N4 N5 1.4200 . ?
N4 C27 1.324(12) . ?
C24 C25 1.4200 . ?
C25 H25 0.9300 . ?
C25 C26 1.4200 . ?
C26 H26 0.9300 . ?
C26 N5 1.4200 . ?
C27 C28 1.3900 . ?
C27 N6 1.3900 . ?
C28 C29 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 N6 1.3900 . ?
N4A C24A 1.4200 . ?
N4A N5A 1.4200 . ?
N4A C27A 1.367(15) . ?
C24A C26A 1.4200 . ?
C26A H26A 0.9300 . ?
C26A C25A 1.4200 . ?
C25A H25A 0.9300 . ?
C25A N5A 1.4200 . ?
C27A C31A 1.3900 . ?
C27A N6A 1.3900 . ?
C31A C30A 1.3900 . ?
C30A H30A 0.9300 . ?
C30A C29A 1.3900 . ?
C29A H29A 0.9300 . ?
C29A C28A 1.3900 . ?
C28A H28A 0.9300 . ?
C28A N6A 1.3900 . ?

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
C16 O1 C17 114.4(6) . . ?
C3 O4 C2 116.8(5) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O4 C2 C1 106.7(6) . . ?
O4 C2 H2A 110.4 . . ?
O4 C2 H2B 110.4 . . ?
C1 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O3 C3 O4 123.2(6) . . ?
O3 C3 C4 125.6(6) . . ?
O4 C3 C4 111.3(6) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5A 115.5 . . ?
C4 C5 H5B 119.7 . . ?
C4 C5 C6 129.1(8) . . ?
C4 C5 C13A 120.6(8) . . ?
C6 C5 H5A 115.5 . . ?
C13A C5 H5B 119.7 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 H14A 114.9 . . ?
C15 C14 C13 120.6(8) . . ?
C15 C14 C6A 130.1(9) . . ?
C13 C14 H14 119.7 . . ?
C6A C14 H14A 114.9 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
O1 C16 C15 111.8(6) . . ?
O2 C16 O1 124.1(7) . . ?
O2 C16 C15 124.0(6) . . ?
O1 C17 H17A 110.4 . . ?
O1 C17 H17B 110.4 . . ?
O1 C17 C18 106.8(7) . . ?
H17A C17 H17B 108.6 . . ?
C18 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 N1 C6 108.0 . . ?
C9 N1 N2 125.7(13) . . ?
C9 N1 C6 124.9(13) . . ?
C7 N2 N1 108.0 . . ?
N2 C7 H7 126.0 . . ?
N2 C7 C8 108.0 . . ?
C8 C7 H7 126.0 . . ?
C7 C8 H8 126.0 . . ?
C6 C8 C7 108.0 . . ?
C6 C8 H8 126.0 . . ?
N1 C6 C5 126.5(9) . . ?
C8 C6 C5 125.5(9) . . ?
C8 C6 N1 108.0 . . ?
N1 C9 N3 104.7(13) . . ?
N1 C9 C13 133.5(12) . . ?
N3 C9 C13 120.0 . . ?
C10 N3 C9 120.0 . . ?
N3 C10 H10 120.0 . . ?
N3 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C9 C13 C14 112.2(10) . . ?
C12 C13 C14 127.8(10) . . ?
C12 C13 C9 120.0 . . ?
N2A N1A C6A 108.0 . . ?
C9A N1A N2A 129.9(14) . . ?
C9A N1A C6A 121.2(14) . . ?
N1A N2A C7A 108.0 . . ?
N2A C7A H7A 126.0 . . ?
C8A C7A N2A 108.0 . . ?
C8A C7A H7A 126.0 . . ?
C7A C8A H8A 126.0 . . ?
C7A C8A C6A 108.0 . . ?
C6A C8A H8A 126.0 . . ?
N1A C6A C14 126.9(12) . . ?
N1A C6A C8A 108.0 . . ?
C8A C6A C14 125.0(12) . . ?
N1A C9A N3A 107.6(14) . . ?
N1A C9A C13A 130.0(13) . . ?
N3A C9A C13A 120.0 . . ?
C10A N3A C9A 120.0 . . ?
N3A C10A H10A 120.0 . . ?
N3A C10A C11A 120.0 . . ?
C11A C10A H10A 120.0 . . ?
C10A C11A H11A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C12A C11A H11A 120.0 . . ?
C11A C12A H12A 120.0 . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12A 120.0 . . ?
C9A C13A C5 113.0(9) . . ?
C12A C13A C5 126.8(9) . . ?
C12A C13A C9A 120.0 . . ?
C21 O5 C20 115.2(5) . . ?
C34 O8 C35 115.9(5) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
O5 C20 C19 106.9(6) . . ?
O5 C20 H20A 110.3 . . ?
O5 C20 H20B 110.3 . . ?
C19 C20 H20A 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
O5 C21 C22 111.7(6) . . ?
O6 C21 O5 123.9(6) . . ?
O6 C21 C22 124.4(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 115.6 . . ?
C22 C23 H23A 119.7 . . ?
C22 C23 C24 128.8(8) . . ?
C22 C23 C31A 120.7(9) . . ?
C24 C23 H23 115.6 . . ?
C31A C23 H23A 119.7 . . ?
C33 C32 H32 119.6 . . ?
C33 C32 H32A 115.1 . . ?
C33 C32 C28 120.8(7) . . ?
C33 C32 C24A 129.7(8) . . ?
C28 C32 H32 119.6 . . ?
C24A C32 H32A 115.1 . . ?
C32 C33 H33 118.9 . . ?
C32 C33 C34 122.1(6) . . ?
C34 C33 H33 118.9 . . ?
O7 C34 O8 124.5(6) . . ?
O7 C34 C33 124.0(6) . . ?
O8 C34 C33 111.4(5) . . ?
O8 C35 H35A 110.6 . . ?
O8 C35 H35B 110.6 . . ?
O8 C35 C36 105.9(6) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.6 . . ?
C36 C35 H35B 110.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N5 N4 C24 108.0 . . ?
C27 N4 C24 122.8(12) . . ?
C27 N4 N5 126.6(12) . . ?
N4 C24 C23 125.1(9) . . ?
C25 C24 C23 126.9(9) . . ?
C25 C24 N4 108.0 . . ?
C24 C25 H25 126.0 . . ?
C24 C25 C26 108.0 . . ?
C26 C25 H25 126.0 . . ?
C25 C26 H26 126.0 . . ?
N5 C26 C25 108.0 . . ?
N5 C26 H26 126.0 . . ?
N4 N5 C26 108.0 . . ?
N4 C27 C28 132.7(11) . . ?
N4 C27 N6 104.4(10) . . ?
C28 C27 N6 120.0 . . ?
C27 C28 C32 113.8(8) . . ?
C29 C28 C32 126.1(8) . . ?
C29 C28 C27 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 N6 120.0 . . ?
N6 C31 H31 120.0 . . ?
C31 N6 C27 120.0 . . ?
C24A N4A N5A 108.0 . . ?
C27A N4A C24A 118.1(13) . . ?
C27A N4A N5A 130.8(13) . . ?
N4A C24A C32 127.7(10) . . ?
N4A C24A C26A 108.0 . . ?
C26A C24A C32 124.3(10) . . ?
C24A C26A H26A 126.0 . . ?
C24A C26A C25A 108.0 . . ?
C25A C26A H26A 126.0 . . ?
C26A C25A H25A 126.0 . . ?
N5A C25A C26A 108.0 . . ?
N5A C25A H25A 126.0 . . ?
C25A N5A N4A 108.0 . . ?
N4A C27A C31A 130.9(14) . . ?
N4A C27A N6A 104.6(14) . . ?
C31A C27A N6A 120.0 . . ?
C27A C31A C23 113.2(11) . . ?
C27A C31A C30A 120.0 . . ?
C30A C31A C23 126.8(11) . . ?
C31A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
N6A C28A C29A 120.0 . . ?
N6A C28A H28A 120.0 . . ?
C28A N6A C27A 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
O3 C3 C4 C5 -3.1(12) . . . . ?
O4 C3 C4 C5 176.6(7) . . . . ?
C2 O4 C3 O3 -1.6(11) . . . . ?
C2 O4 C3 C4 178.7(7) . . . . ?
C3 O4 C2 C1 177.9(7) . . . . ?
C3 C4 C5 C6 -175.9(10) . . . . ?
C3 C4 C5 C13A 174.5(10) . . . . ?
C4 C5 C6 N1 177.4(9) . . . . ?
C4 C5 C6 C8 -3.7(18) . . . . ?
C4 C5 C13A C9A 166.0(8) . . . . ?
C4 C5 C13A C12A -8.2(18) . . . . ?
C14 C15 C16 O1 176.0(7) . . . . ?
C14 C15 C16 O2 -7.2(13) . . . . ?
C15 C14 C13 C9 170.2(8) . . . . ?
C15 C14 C13 C12 -8.2(18) . . . . ?
C15 C14 C6A N1A 177.6(11) . . . . ?
C15 C14 C6A C8A 2(2) . . . . ?
C16 O1 C17 C18 -170.8(7) . . . . ?
C17 O1 C16 O2 -0.3(12) . . . . ?
C17 O1 C16 C15 176.5(7) . . . . ?
N1 N2 C7 C8 0.0 . . . . ?
N1 C9 N3 C10 166.6(16) . . . . ?
N1 C9 C13 C14 19.5(18) . . . . ?
N1 C9 C13 C12 -162(2) . . . . ?
N2 N1 C6 C5 179.1(13) . . . . ?
N2 N1 C6 C8 0.0 . . . . ?
N2 N1 C9 N3 -125.0(12) . . . . ?
N2 N1 C9 C13 39(2) . . . . ?
N2 C7 C8 C6 0.0 . . . . ?
C7 C8 C6 C5 -179.1(13) . . . . ?
C7 C8 C6 N1 0.0 . . . . ?
C6 N1 N2 C7 0.0 . . . . ?
C6 N1 C9 N3 70.3(15) . . . . ?
C6 N1 C9 C13 -125.8(14) . . . . ?
C9 N1 N2 C7 -166.8(19) . . . . ?
C9 N1 C6 C5 -14.0(17) . . . . ?
C9 N1 C6 C8 166.9(19) . . . . ?
C9 N3 C10 C11 0.0 . . . . ?
N3 C9 C13 C14 -178.6(15) . . . . ?
N3 C9 C13 C12 0.0 . . . . ?
N3 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 178.3(18) . . . . ?
C11 C12 C13 C9 0.0 . . . . ?
C13 C14 C15 C16 179.3(11) . . . . ?
C13 C9 N3 C10 0.0 . . . . ?
N1A N2A C7A C8A 0.0 . . . . ?
N1A C9A N3A C10A 164.1(18) . . . . ?
N1A C9A C13A C5 25.4(16) . . . . ?
N1A C9A C13A C12A -160(2) . . . . ?
N2A N1A C6A C14 -176(2) . . . . ?
N2A N1A C6A C8A 0.0 . . . . ?
N2A N1A C9A N3A -127.4(15) . . . . ?
N2A N1A C9A C13A 35(3) . . . . ?
N2A C7A C8A C6A 0.0 . . . . ?
C7A C8A C6A C14 177(2) . . . . ?
C7A C8A C6A N1A 0.0 . . . . ?
C6A C14 C15 C16 -175.9(13) . . . . ?
C6A N1A N2A C7A 0.0 . . . . ?
C6A N1A C9A N3A 65.1(16) . . . . ?
C6A N1A C9A C13A -133.0(14) . . . . ?
C9A N1A N2A C7A -169(2) . . . . ?
C9A N1A C6A C14 -6(2) . . . . ?
C9A N1A C6A C8A 170.0(19) . . . . ?
C9A N3A C10A C11A 0.0 . . . . ?
N3A C9A C13A C5 -174.6(13) . . . . ?
N3A C9A C13A C12A 0.0 . . . . ?
N3A C10A C11A C12A 0.0 . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C11A C12A C13A C5 173.8(15) . . . . ?
C11A C12A C13A C9A 0.0 . . . . ?
C13A C9A N3A C10A 0.0 . . . . ?
O5 C21 C22 C23 -176.0(6) . . . . ?
O6 C21 C22 C23 3.9(12) . . . . ?
C20 O5 C21 O6 0.9(11) . . . . ?
C20 O5 C21 C22 -179.2(6) . . . . ?
C21 O5 C20 C19 -175.7(7) . . . . ?
C21 C22 C23 C24 176.5(9) . . . . ?
C21 C22 C23 C31A -177.1(10) . . . . ?
C22 C23 C24 N4 -179.1(8) . . . . ?
C22 C23 C24 C25 0.3(16) . . . . ?
C22 C23 C31A C27A -166.8(8) . . . . ?
C22 C23 C31A C30A 13.1(17) . . . . ?
C23 C24 C25 C26 -179.6(13) . . . . ?
C23 C31A C30A C29A -179.9(15) . . . . ?
C32 C33 C34 O7 5.4(11) . . . . ?
C32 C33 C34 O8 -175.0(7) . . . . ?
C32 C28 C29 C30 -177.4(13) . . . . ?
C32 C24A C26A C25A 179.5(16) . . . . ?
C33 C32 C28 C27 -166.9(7) . . . . ?
C33 C32 C28 C29 10.6(14) . . . . ?
C33 C32 C24A N4A 178.7(10) . . . . ?
C33 C32 C24A C26A -0.7(18) . . . . ?
C34 O8 C35 C36 176.8(7) . . . . ?
C35 O8 C34 O7 1.2(10) . . . . ?
C35 O8 C34 C33 -178.4(6) . . . . ?
N4 C24 C25 C26 0.0 . . . . ?
N4 C27 C28 C32 -24.9(15) . . . . ?
N4 C27 C28 C29 157.3(16) . . . . ?
N4 C27 N6 C31 -163.0(13) . . . . ?
C24 N4 N5 C26 0.0 . . . . ?
C24 N4 C27 C28 129.4(12) . . . . ?
C24 N4 C27 N6 -70.7(12) . . . . ?
C24 C25 C26 N5 0.0 . . . . ?
C25 C26 N5 N4 0.0 . . . . ?
N5 N4 C24 C23 179.6(13) . . . . ?
N5 N4 C24 C25 0.0 . . . . ?
N5 N4 C27 C28 -30(2) . . . . ?
N5 N4 C27 N6 129.6(10) . . . . ?
C27 N4 C24 C23 16.6(15) . . . . ?
C27 N4 C24 C25 -163.0(15) . . . . ?
C27 N4 N5 C26 162.1(15) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C32 C33 C34 -175.9(8) . . . . ?
C28 C27 N6 C31 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 N6 0.0 . . . . ?
C30 C31 N6 C27 0.0 . . . . ?
N6 C27 C28 C32 177.7(11) . . . . ?
N6 C27 C28 C29 0.0 . . . . ?
N4A C24A C26A C25A 0.0 . . . . ?
N4A C27A C31A C23 -27.8(16) . . . . ?
N4A C27A C31A C30A 152(2) . . . . ?
N4A C27A N6A C28A -158.7(15) . . . . ?
C24A C32 C33 C34 177.6(11) . . . . ?
C24A N4A N5A C25A 0.0 . . . . ?
C24A N4A C27A C31A 130.3(13) . . . . ?
C24A N4A C27A N6A -74.3(13) . . . . ?
C24A C26A C25A N5A 0.0 . . . . ?
C26A C25A N5A N4A 0.0 . . . . ?
N5A N4A C24A C32 -179.4(17) . . . . ?
N5A N4A C24A C26A 0.0 . . . . ?
N5A N4A C27A C31A -27(2) . . . . ?
N5A N4A C27A N6A 128.4(13) . . . . ?
C27A N4A C24A C32 18.4(18) . . . . ?
C27A N4A C24A C26A -162.2(16) . . . . ?
C27A N4A N5A C25A 159.1(19) . . . . ?
C27A C31A C30A C29A 0.0 . . . . ?
C31A C27A N6A C28A 0.0 . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C30A C29A C28A N6A 0.0 . . . . ?
C29A C28A N6A C27A 0.0 . . . . ?
N6A C27A C31A C23 179.9(13) . . . . ?
N6A C27A C31A C30A 0.0 . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 4 12.704

_platon_squeeze_details          
;
TITL A201019a         P -1         R = 0.22
CELL    9.9764   13.0721   14.7472     76.69     81.79     89.40
SPGR P-1
# Solvent Accessible Volume =        65
# Electrons Found in S.A.V. =        33
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.772 0.765 0.013 !       4.98 eA-3
C102 0.727 0.249 0.000 !       4.81 eA-3
Q103 0.500 0.716 0.249 !       0.78 eA-3
Q104 0.399 0.234 0.261 !       0.77 eA-3
Q105 0.998 0.916 0.123 !       0.76 eA-3
Q106 0.124 0.956 0.106 !       0.74 eA-3
Q107 0.614 0.497 0.124 !       0.71 eA-3
Q108 0.599 0.872 0.169 !       0.70 eA-3
Q109 0.072 0.379 0.408 !       0.70 eA-3
Q110 0.331 1.002 0.125 !       0.68 eA-3
Q111 0.597 0.439 0.125 !       0.66 eA-3
Q112 0.189 0.453 0.111 !       0.66 eA-3
Q113 0.188 0.124 0.216 !       0.65 eA-3
Q114 0.861 0.861 0.454 !       0.64 eA-3
Q115 0.476 0.701 0.295 !       0.64 eA-3
Q116 0.959 0.407 0.127 !       0.63 eA-3
Q117 0.029 0.862 0.405 !       0.63 eA-3
Q118 0.208 0.769 0.247 !       0.63 eA-3
Q119 0.552 0.389 0.405 !       0.61 eA-3
Q120 0.909 0.158 0.252 !       0.61 eA-3
Q121 0.435 0.659 0.046 !       0.61 eA-3
Q122 0.685 0.270 0.220 !       0.61 eA-3
Q123 0.759 0.401 0.422 !       0.60 eA-3
Q124 0.610 0.909 0.422 !       0.59 eA-3
Q125 0.995 0.623 0.232 !       0.59 eA-3
Q126 0.377 0.904 0.423 !       0.59 eA-3
Q127 0.544 0.179 0.030 !       0.58 eA-3
Q128 0.789 0.342 0.487 !       0.58 eA-3
Q129 0.543 0.904 0.363 !       0.56 eA-3
Q130 0.349 0.356 0.175 !       0.56 eA-3
Q131 0.501 0.878 0.441 !       0.56 eA-3
Q132 0.575 0.937 0.435 !       0.56 eA-3
Q133 0.509 0.534 0.096 !       0.55 eA-3
Q134 0.161 0.702 0.281 !       0.54 eA-3
Q135 0.543 0.900 0.424 !       0.54 eA-3
Q136 0.961 0.637 0.295 !       0.54 eA-3
Q137 0.430 0.402 0.425 !       0.54 eA-3
Q138 0.270 0.440 0.439 !       0.54 eA-3
Q139 0.781 0.907 0.373 !       0.53 eA-3
Q140 0.062 0.944 0.388 !       0.53 eA-3
Q141 0.030 0.854 0.471 !       0.53 eA-3
Q142 0.701 0.589 0.251 !       0.53 eA-3
Q143 0.909 0.419 0.439 !       0.53 eA-3
Q144 0.981 0.235 0.310 !       0.52 eA-3
Q145 0.151 0.653 0.298 !       0.52 eA-3
Q146 0.887 0.457 0.454 !       0.52 eA-3
Q147 0.061 0.906 0.437 !       0.52 eA-3
Q148 0.912 0.952 0.454 !       0.52 eA-3
Q149 0.456 0.046 0.139 !       0.51 eA-3
Q150 0.275 0.403 0.404 !       0.51 eA-3
Q151 0.084 0.535 0.171 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.243 0.246 -0.011 16 9 ' '
2 0.265 0.771 0.975 14 8 ' '
3 0.735 0.229 0.025 15 8 ' '
4 0.757 0.753 0.011 15 8 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.344
_oxdiff_exptl_absorpt_empirical_full_min 0.581
