# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mx20220725_0m
_database_code_depnum_ccdc_archive 'CCDC 2193153'
loop_
_audit_author_name
_audit_author_address
'Jerome Robinson'
;Brown University
United States of America
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_audit_creation_date             2022-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H11 N3 O2)'
_chemical_formula_sum            'C32 H22 N6 O4'
_chemical_formula_weight         554.55
_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 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.0961(4)
_cell_length_b                   9.9627(3)
_cell_length_c                   22.3275(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.4300(10)
_cell_angle_gamma                90
_cell_volume                     2460.87(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9853
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0532 before and 0.0495 after correction.
The Ratio of minimum to maximum transmission is 0.9588.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            62503
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5025
_reflns_number_total             5678
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      1.031
_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)+(0.0512P)²+1.0574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1027
_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
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), N4(H4), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
 C31(H31), C32(H32)
;
_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
O1 O 0.40812(9) 0.66920(10) 0.46901(4) 0.0317(2) Uani 1 1 d . . . . .
O2 O 0.55475(8) 0.74147(9) 0.53334(4) 0.02454(19) Uani 1 1 d . . . . .
N1 N 0.64398(10) 1.03432(10) 0.41175(5) 0.0231(2) Uani 1 1 d . . . . .
H1 H 0.690370 1.101584 0.424680 0.028 Uiso 1 1 calc R U . . .
N2 N 0.60305(9) 1.03025(10) 0.35169(5) 0.0227(2) Uani 1 1 d . . . . .
N3 N 0.38737(9) 0.85663(11) 0.25580(5) 0.0234(2) Uani 1 1 d . . . . .
C1 C 0.49042(11) 0.74944(12) 0.47823(5) 0.0217(2) Uani 1 1 d . . . . .
C2 C 0.52293(10) 0.85079(12) 0.43711(5) 0.0194(2) Uani 1 1 d . . . . .
C3 C 0.61524(10) 0.93812(12) 0.45176(5) 0.0192(2) Uani 1 1 d . . . . .
C4 C 0.68320(10) 0.92813(12) 0.50990(5) 0.0200(2) Uani 1 1 d . . . . .
C5 C 0.78173(11) 1.01024(13) 0.52918(6) 0.0241(3) Uani 1 1 d . . . . .
H5 H 0.806695 1.079676 0.503726 0.029 Uiso 1 1 calc R U . . .
C6 C 0.84258(12) 0.99065(14) 0.58492(6) 0.0283(3) Uani 1 1 d . . . . .
H6 H 0.910093 1.045336 0.597305 0.034 Uiso 1 1 calc R U . . .
C7 C 0.80484(12) 0.89071(14) 0.62289(6) 0.0295(3) Uani 1 1 d . . . . .
H7 H 0.846441 0.878356 0.661300 0.035 Uiso 1 1 calc R U . . .
C8 C 0.70746(12) 0.80921(14) 0.60532(6) 0.0269(3) Uani 1 1 d . . . . .
H8 H 0.681524 0.741644 0.631458 0.032 Uiso 1 1 calc R U . . .
C9 C 0.64821(11) 0.82792(12) 0.54875(5) 0.0215(2) Uani 1 1 d . . . . .
C10 C 0.45199(11) 0.85950(13) 0.37736(5) 0.0221(2) Uani 1 1 d . . . . .
H10A H 0.370462 0.895817 0.382682 0.027 Uiso 1 1 calc R U . . .
H10B H 0.442455 0.768703 0.359600 0.027 Uiso 1 1 calc R U . . .
C11 C 0.51608(10) 0.94927(12) 0.33574(5) 0.0198(2) Uani 1 1 d . . . . .
C12 C 0.48127(11) 0.93856(12) 0.27040(5) 0.0205(2) Uani 1 1 d . . . . .
C13 C 0.54565(11) 1.00264(13) 0.22719(6) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.608414 1.064411 0.238750 0.029 Uiso 1 1 calc R U . . .
C14 C 0.51585(12) 0.97404(13) 0.16718(6) 0.0272(3) Uani 1 1 d . . . . .
H14 H 0.559456 1.014311 0.136906 0.033 Uiso 1 1 calc R U . . .
C15 C 0.42165(12) 0.88597(13) 0.15169(6) 0.0271(3) Uani 1 1 d . . . . .
H15 H 0.400783 0.863151 0.110891 0.033 Uiso 1 1 calc R U . . .
C16 C 0.35898(12) 0.83232(13) 0.19721(6) 0.0254(3) Uani 1 1 d . . . . .
H16 H 0.292235 0.775176 0.186487 0.030 Uiso 1 1 calc R U . . .
O3 O -0.14087(9) 0.22620(10) 0.41953(4) 0.0319(2) Uani 1 1 d . . . . .
O4 O -0.07539(8) 0.37915(9) 0.35815(4) 0.0255(2) Uani 1 1 d . . . . .
N4 N 0.20795(9) 0.47421(11) 0.48337(5) 0.0229(2) Uani 1 1 d . . . . .
H4 H 0.259569 0.536223 0.473794 0.027 Uiso 1 1 calc R U . . .
N5 N 0.22665(9) 0.41314(10) 0.53853(4) 0.0216(2) Uani 1 1 d . . . . .
N6 N 0.10736(10) 0.15226(11) 0.62260(5) 0.0259(2) Uani 1 1 d . . . . .
C17 C -0.06536(11) 0.31208(12) 0.41256(5) 0.0221(2) Uani 1 1 d . . . . .
C18 C 0.03238(10) 0.34736(12) 0.45518(5) 0.0190(2) Uani 1 1 d . . . . .
C19 C 0.11400(10) 0.44408(12) 0.44274(5) 0.0187(2) Uani 1 1 d . . . . .
C20 C 0.10059(10) 0.51606(12) 0.38603(5) 0.0194(2) Uani 1 1 d . . . . .
C21 C 0.17617(11) 0.62086(13) 0.36962(5) 0.0229(2) Uani 1 1 d . . . . .
H21 H 0.243201 0.647026 0.396086 0.027 Uiso 1 1 calc R U . . .
C22 C 0.15376(12) 0.68615(13) 0.31530(6) 0.0249(3) Uani 1 1 d . . . . .
H22 H 0.205777 0.756276 0.304376 0.030 Uiso 1 1 calc R U . . .
C23 C 0.05496(12) 0.64921(13) 0.27655(5) 0.0245(3) Uani 1 1 d . . . . .
H23 H 0.039176 0.695332 0.239537 0.029 Uiso 1 1 calc R U . . .
C24 C -0.02028(11) 0.54603(13) 0.29151(5) 0.0238(3) Uani 1 1 d . . . . .
H24 H -0.087192 0.520378 0.264852 0.029 Uiso 1 1 calc R U . . .
C25 C 0.00315(11) 0.48033(12) 0.34598(5) 0.0206(2) Uani 1 1 d . . . . .
C26 C 0.04457(11) 0.27065(12) 0.51316(5) 0.0204(2) Uani 1 1 d . . . . .
H26A H 0.054727 0.173921 0.504742 0.024 Uiso 1 1 calc R U . . .
H26B H -0.029717 0.281756 0.534531 0.024 Uiso 1 1 calc R U . . .
C27 C 0.15229(10) 0.32093(12) 0.55223(5) 0.0194(2) Uani 1 1 d . . . . .
C28 C 0.17520(10) 0.25965(12) 0.61234(5) 0.0202(2) Uani 1 1 d . . . . .
C29 C 0.26000(11) 0.31214(13) 0.65555(6) 0.0245(3) Uani 1 1 d . . . . .
H29 H 0.309003 0.386378 0.646317 0.029 Uiso 1 1 calc R U . . .
C30 C 0.27150(12) 0.25436(14) 0.71199(6) 0.0272(3) Uani 1 1 d . . . . .
H30 H 0.327206 0.289450 0.742475 0.033 Uiso 1 1 calc R U . . .
C31 C 0.20051(12) 0.14462(14) 0.72329(6) 0.0279(3) Uani 1 1 d . . . . .
H31 H 0.205418 0.103324 0.761752 0.033 Uiso 1 1 calc R U . . .
C32 C 0.12221(12) 0.09663(14) 0.67710(6) 0.0303(3) Uani 1 1 d . . . . .
H32 H 0.075937 0.019032 0.684589 0.036 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
O1 C1 1.2192(15) . ?
O2 C1 1.3764(14) . ?
O2 C9 1.3713(14) . ?
N1 H1 0.8800 . ?
N1 N2 1.3828(14) . ?
N1 C3 1.3647(16) . ?
N2 C11 1.2868(16) . ?
N3 C12 1.3437(16) . ?
N3 C16 1.3438(16) . ?
C1 C2 1.4295(17) . ?
C2 C3 1.3643(16) . ?
C2 C10 1.4983(16) . ?
C3 C4 1.4534(16) . ?
C4 C5 1.4061(17) . ?
C4 C9 1.3970(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.3832(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.3840(19) . ?
C8 H8 0.9500 . ?
C8 C9 1.3908(17) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.5070(16) . ?
C11 C12 1.4840(16) . ?
C12 C13 1.3982(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3848(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.3825(19) . ?
C16 H16 0.9500 . ?
O3 C17 1.2160(15) . ?
O4 C17 1.3833(15) . ?
O4 C25 1.3733(14) . ?
N4 H4 0.8800 . ?
N4 N5 1.3750(14) . ?
N4 C19 1.3614(15) . ?
N5 C27 1.2873(16) . ?
N6 C28 1.3381(16) . ?
N6 C32 1.3358(16) . ?
C17 C18 1.4304(16) . ?
C18 C19 1.3656(16) . ?
C18 C26 1.5003(16) . ?
C19 C20 1.4528(16) . ?
C20 C21 1.4054(17) . ?
C20 C25 1.3950(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.3818(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3925(18) . ?
C23 H23 0.9500 . ?
C23 C24 1.3813(18) . ?
C24 H24 0.9500 . ?
C24 C25 1.3880(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.5098(16) . ?
C27 C28 1.4785(16) . ?
C28 C29 1.3962(17) . ?
C29 H29 0.9500 . ?
C29 C30 1.3824(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3821(19) . ?
C31 H31 0.9500 . ?
C31 C32 1.3814(19) . ?
C32 H32 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
C9 O2 C1 121.19(9) . . ?
N2 N1 H1 118.7 . . ?
C3 N1 H1 118.7 . . ?
C3 N1 N2 122.57(10) . . ?
C11 N2 N1 118.03(10) . . ?
C16 N3 C12 117.69(11) . . ?
O1 C1 O2 116.31(11) . . ?
O1 C1 C2 125.28(11) . . ?
O2 C1 C2 118.41(10) . . ?
C1 C2 C10 118.13(10) . . ?
C3 C2 C1 121.23(11) . . ?
C3 C2 C10 120.63(11) . . ?
N1 C3 C4 120.09(10) . . ?
C2 C3 N1 120.00(11) . . ?
C2 C3 C4 119.90(11) . . ?
C5 C4 C3 124.82(11) . . ?
C9 C4 C3 116.97(11) . . ?
C9 C4 C5 118.20(11) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.48(12) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.0 . . ?
C5 C6 C7 119.98(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.77(12) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C9 118.87(12) . . ?
C9 C8 H8 120.6 . . ?
O2 C9 C4 122.29(11) . . ?
O2 C9 C8 116.03(11) . . ?
C8 C9 C4 121.68(11) . . ?
C2 C10 H10A 109.6 . . ?
C2 C10 H10B 109.6 . . ?
C2 C10 C11 110.05(10) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
N2 C11 C10 125.52(11) . . ?
N2 C11 C12 116.74(11) . . ?
C12 C11 C10 117.65(10) . . ?
N3 C12 C11 114.85(10) . . ?
N3 C12 C13 122.55(11) . . ?
C13 C12 C11 122.50(11) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 C12 118.49(12) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.35(12) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.9 . . ?
C16 C15 C14 118.24(12) . . ?
C16 C15 H15 120.9 . . ?
N3 C16 C15 123.55(12) . . ?
N3 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C25 O4 C17 121.27(9) . . ?
N5 N4 H4 118.2 . . ?
C19 N4 H4 118.2 . . ?
C19 N4 N5 123.64(10) . . ?
C27 N5 N4 118.26(10) . . ?
C32 N6 C28 117.15(11) . . ?
O3 C17 O4 116.29(11) . . ?
O3 C17 C18 125.61(11) . . ?
O4 C17 C18 118.10(10) . . ?
C17 C18 C26 117.52(10) . . ?
C19 C18 C17 121.25(11) . . ?
C19 C18 C26 121.19(10) . . ?
N4 C19 C18 120.38(11) . . ?
N4 C19 C20 119.57(10) . . ?
C18 C19 C20 120.05(10) . . ?
C21 C20 C19 124.81(11) . . ?
C25 C20 C19 117.06(11) . . ?
C25 C20 C21 118.10(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.53(11) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.04(12) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.53(11) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.14(11) . . ?
C25 C24 H24 120.4 . . ?
O4 C25 C20 122.19(11) . . ?
O4 C25 C24 116.16(10) . . ?
C24 C25 C20 121.65(11) . . ?
C18 C26 H26A 109.6 . . ?
C18 C26 H26B 109.6 . . ?
C18 C26 C27 110.13(10) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
N5 C27 C26 126.36(11) . . ?
N5 C27 C28 116.23(10) . . ?
C28 C27 C26 117.41(10) . . ?
N6 C28 C27 115.21(10) . . ?
N6 C28 C29 122.63(11) . . ?
C29 C28 C27 122.15(11) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 C28 118.93(12) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.82(12) . . ?
C31 C30 H30 120.6 . . ?
C30 C31 H31 120.9 . . ?
C32 C31 C30 118.17(12) . . ?
C32 C31 H31 120.9 . . ?
N6 C32 C31 124.24(13) . . ?
N6 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?

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
O1 C1 C2 C3 178.74(12) . . . . ?
O1 C1 C2 C10 -0.77(19) . . . . ?
O2 C1 C2 C3 -0.09(17) . . . . ?
O2 C1 C2 C10 -179.60(10) . . . . ?
N1 N2 C11 C10 1.50(18) . . . . ?
N1 N2 C11 C12 -174.89(10) . . . . ?
N1 C3 C4 C5 -1.41(18) . . . . ?
N1 C3 C4 C9 179.54(11) . . . . ?
N2 N1 C3 C2 -15.09(17) . . . . ?
N2 N1 C3 C4 164.65(11) . . . . ?
N2 C11 C12 N3 -177.74(11) . . . . ?
N2 C11 C12 C13 5.81(17) . . . . ?
N3 C12 C13 C14 -3.97(18) . . . . ?
C1 O2 C9 C4 0.08(17) . . . . ?
C1 O2 C9 C8 -179.25(11) . . . . ?
C1 C2 C3 N1 -179.69(11) . . . . ?
C1 C2 C3 C4 0.58(18) . . . . ?
C1 C2 C10 C11 -167.24(10) . . . . ?
C2 C3 C4 C5 178.33(11) . . . . ?
C2 C3 C4 C9 -0.72(17) . . . . ?
C2 C10 C11 N2 -14.41(17) . . . . ?
C2 C10 C11 C12 161.95(10) . . . . ?
C3 N1 N2 C11 14.46(17) . . . . ?
C3 C2 C10 C11 13.25(16) . . . . ?
C3 C4 C5 C6 -178.39(12) . . . . ?
C3 C4 C9 O2 0.40(17) . . . . ?
C3 C4 C9 C8 179.70(11) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C5 C4 C9 O2 -178.71(11) . . . . ?
C5 C4 C9 C8 0.58(18) . . . . ?
C5 C6 C7 C8 0.7(2) . . . . ?
C6 C7 C8 C9 0.5(2) . . . . ?
C7 C8 C9 O2 178.16(11) . . . . ?
C7 C8 C9 C4 -1.17(19) . . . . ?
C9 O2 C1 O1 -179.18(11) . . . . ?
C9 O2 C1 C2 -0.25(17) . . . . ?
C9 C4 C5 C6 0.65(18) . . . . ?
C10 C2 C3 N1 -0.19(17) . . . . ?
C10 C2 C3 C4 -179.93(10) . . . . ?
C10 C11 C12 N3 5.57(15) . . . . ?
C10 C11 C12 C13 -170.88(11) . . . . ?
C11 C12 C13 C14 172.21(11) . . . . ?
C12 N3 C16 C15 0.58(19) . . . . ?
C12 C13 C14 C15 1.64(18) . . . . ?
C13 C14 C15 C16 1.51(18) . . . . ?
C14 C15 C16 N3 -2.75(19) . . . . ?
C16 N3 C12 C11 -173.60(11) . . . . ?
C16 N3 C12 C13 2.84(18) . . . . ?
O3 C17 C18 C19 178.90(12) . . . . ?
O3 C17 C18 C26 1.10(19) . . . . ?
O4 C17 C18 C19 -0.21(18) . . . . ?
O4 C17 C18 C26 -178.01(10) . . . . ?
N4 N5 C27 C26 0.45(18) . . . . ?
N4 N5 C27 C28 -179.17(10) . . . . ?
N4 C19 C20 C21 -2.38(18) . . . . ?
N4 C19 C20 C25 179.57(11) . . . . ?
N5 N4 C19 C18 -0.86(18) . . . . ?
N5 N4 C19 C20 178.82(11) . . . . ?
N5 C27 C28 N6 -171.36(11) . . . . ?
N5 C27 C28 C29 9.86(17) . . . . ?
N6 C28 C29 C30 -2.49(19) . . . . ?
C17 O4 C25 C20 3.53(17) . . . . ?
C17 O4 C25 C24 -176.07(11) . . . . ?
C17 C18 C19 N4 -178.56(11) . . . . ?
C17 C18 C19 C20 1.77(17) . . . . ?
C17 C18 C26 C27 179.79(10) . . . . ?
C18 C19 C20 C21 177.30(11) . . . . ?
C18 C19 C20 C25 -0.76(17) . . . . ?
C18 C26 C27 N5 -1.87(17) . . . . ?
C18 C26 C27 C28 177.75(10) . . . . ?
C19 N4 N5 C27 1.07(18) . . . . ?
C19 C18 C26 C27 1.98(15) . . . . ?
C19 C20 C21 C22 -177.95(11) . . . . ?
C19 C20 C25 O4 -1.87(17) . . . . ?
C19 C20 C25 C24 177.71(11) . . . . ?
C20 C21 C22 C23 0.64(19) . . . . ?
C21 C20 C25 O4 179.94(11) . . . . ?
C21 C20 C25 C24 -0.48(18) . . . . ?
C21 C22 C23 C24 -1.00(19) . . . . ?
C22 C23 C24 C25 0.61(19) . . . . ?
C23 C24 C25 O4 179.74(11) . . . . ?
C23 C24 C25 C20 0.14(18) . . . . ?
C25 O4 C17 O3 178.38(11) . . . . ?
C25 O4 C17 C18 -2.43(17) . . . . ?
C25 C20 C21 C22 0.09(18) . . . . ?
C26 C18 C19 N4 -0.84(17) . . . . ?
C26 C18 C19 C20 179.49(10) . . . . ?
C26 C27 C28 N6 8.98(16) . . . . ?
C26 C27 C28 C29 -169.79(11) . . . . ?
C27 C28 C29 C30 176.19(11) . . . . ?
C28 N6 C32 C31 1.5(2) . . . . ?
C28 C29 C30 C31 1.44(19) . . . . ?
C29 C30 C31 C32 0.9(2) . . . . ?
C30 C31 C32 N6 -2.5(2) . . . . ?
C32 N6 C28 C27 -177.73(11) . . . . ?
C32 N6 C28 C29 1.04(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
