# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2115683'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
###### originial file name emcc054_0m
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N9 O2, C H4 O'
_chemical_formula_sum            'C32 H33 N9 O3'
_chemical_formula_weight         591.67
_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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   4.5957(3)
_cell_length_b                   22.3241(11)
_cell_length_c                   14.0970(9)
_cell_angle_alpha                90
_cell_angle_beta                 92.802(3)
_cell_angle_gamma                90
_cell_volume                     1444.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2493
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      51.589
_cell_measurement_theta_min      3.139
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.6017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8019.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6746
_diffrn_reflns_point_group_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        52.289
_diffrn_reflns_theta_max         52.289
_diffrn_reflns_theta_min         3.139
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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           0.65
_diffrn_source_power             0.0290615
_diffrn_source_voltage           44.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.892
_reflns_Friedel_fraction_max     0.892
_reflns_number_gt                2748
_reflns_number_total             3090
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1160 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.054
_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)+(0.0758P)²+0.0453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C30(H30A,H30B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18),
 N21(H21), C23(H23), C29(H29), C32(H32), C33(H33), C34(H34), C36(H36), N39(H39),
  C41(H41)
2.c Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C)
2.d Idealised tetrahedral OH refined as rotating group:
 O43(H43)
;
_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
N1 N 0.8861(10) 0.3201(2) 0.4936(4) 0.0331(13) Uani 1 1 d . . . . .
C2 C 0.7175(13) 0.2809(2) 0.5369(4) 0.0316(15) Uani 1 1 d . . . . .
C3 C 0.5347(14) 0.2399(3) 0.4879(5) 0.0390(16) Uani 1 1 d . . . . .
H3 H 0.418256 0.212687 0.521205 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5280(14) 0.2402(3) 0.3893(5) 0.0397(17) Uani 1 1 d . . . . .
H4 H 0.405476 0.213061 0.354061 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7020(13) 0.2804(3) 0.3426(5) 0.0388(16) Uani 1 1 d . . . . .
H5 H 0.702907 0.281129 0.275194 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8759(13) 0.3198(2) 0.3979(4) 0.0314(15) Uani 1 1 d . . . . .
C7 C 1.0609(13) 0.3649(2) 0.3526(4) 0.0309(15) Uani 1 1 d . . . . .
N8 N 1.0933(12) 0.3657(2) 0.2571(4) 0.0404(13) Uani 1 1 d . . . . .
N9 N 1.2699(12) 0.4099(2) 0.2380(4) 0.0416(14) Uani 1 1 d . . . . .
N10 N 1.3499(11) 0.4363(2) 0.3214(4) 0.0346(13) Uani 1 1 d . . . . .
C11 C 1.2195(14) 0.4094(3) 0.3939(5) 0.0355(16) Uani 1 1 d . . . . .
H11 H 1.235868 0.419550 0.459383 0.043 Uiso 1 1 calc R U . . .
C12 C 1.5218(13) 0.4917(3) 0.3223(5) 0.0379(16) Uani 1 1 d . . . . .
H12A H 1.661114 0.490430 0.270935 0.046 Uiso 1 1 calc R U . . .
H12B H 1.634575 0.495430 0.383653 0.046 Uiso 1 1 calc R U . . .
C13 C 1.3238(13) 0.5449(2) 0.3083(4) 0.0336(16) Uani 1 1 d . . . . .
C14 C 1.2412(15) 0.5781(3) 0.3873(5) 0.0394(16) Uani 1 1 d . . . . .
H14 H 1.316300 0.568251 0.449293 0.047 Uiso 1 1 calc R U . . .
C15 C 1.0489(14) 0.6255(3) 0.3735(5) 0.0395(16) Uani 1 1 d . . . . .
H15 H 0.994083 0.648391 0.426568 0.047 Uiso 1 1 calc R U . . .
C16 C 0.9354(14) 0.6398(3) 0.2837(4) 0.0378(16) Uani 1 1 d . . . . .
H16 H 0.802506 0.672268 0.275898 0.045 Uiso 1 1 calc R U . . .
C17 C 1.0137(14) 0.6074(3) 0.2050(4) 0.0331(16) Uani 1 1 d . . . . .
C18 C 1.2110(13) 0.5597(3) 0.2195(5) 0.0354(16) Uani 1 1 d . . . . .
H18 H 1.267760 0.537164 0.166304 0.042 Uiso 1 1 calc R U . . .
C19 C 0.8935(13) 0.6190(3) 0.1072(5) 0.0351(16) Uani 1 1 d . . . . .
O20 O 0.9702(9) 0.58823(18) 0.0386(3) 0.0402(11) Uani 1 1 d . . . . .
N21 N 0.6981(11) 0.6632(2) 0.0933(4) 0.0370(13) Uani 1 1 d . . . . .
H21 H 0.662238 0.686909 0.141180 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5423(15) 0.6734(3) 0.0019(4) 0.0384(16) Uani 1 1 d . . . . .
H22A H 0.358574 0.694889 0.012924 0.046 Uiso 1 1 calc R U . . .
H22B H 0.490580 0.634188 -0.027031 0.046 Uiso 1 1 calc R U . . .
C23 C 0.7110(16) 0.7085(3) -0.0664(4) 0.0397(17) Uani 1 1 d . . . . .
H23 H 0.892187 0.692803 -0.084481 0.048 Uiso 1 1 calc R U . . .
C24 C 0.624(2) 0.7600(3) -0.1031(6) 0.0487(19) Uani 1 1 d . . . . .
H24A H 0.449(15) 0.777(3) -0.083(4) 0.039(19) Uiso 1 1 d . . . . .
H24B H 0.739(16) 0.776(3) -0.156(6) 0.07(2) Uiso 1 1 d . . . . .
C25 C 0.7361(13) 0.2826(2) 0.6410(4) 0.0323(15) Uani 1 1 d . . . . .
N26 N 0.5561(11) 0.2488(2) 0.6946(4) 0.0373(13) Uani 1 1 d . . . . .
N27 N 0.6287(11) 0.2578(2) 0.7848(4) 0.0377(13) Uani 1 1 d . . . . .
N28 N 0.8536(11) 0.29771(19) 0.7895(3) 0.0328(12) Uani 1 1 d . . . . .
C29 C 0.9222(14) 0.3138(2) 0.7008(4) 0.0321(15) Uani 1 1 d . . . . .
H29 H 1.069121 0.341174 0.683771 0.038 Uiso 1 1 calc R U . . .
C30 C 0.9710(14) 0.3182(3) 0.8816(4) 0.0372(16) Uani 1 1 d . . . . .
H30A H 1.179018 0.328699 0.876536 0.045 Uiso 1 1 calc R U . . .
H30B H 0.959546 0.285206 0.928135 0.045 Uiso 1 1 calc R U . . .
C31 C 0.8082(13) 0.3726(3) 0.9178(4) 0.0340(15) Uani 1 1 d . . . . .
C32 C 0.8693(14) 0.3913(3) 1.0105(5) 0.0403(17) Uani 1 1 d . . . . .
H32 H 1.007301 0.369933 1.049814 0.048 Uiso 1 1 calc R U . . .
C33 C 0.7306(14) 0.4410(3) 1.0462(5) 0.0396(16) Uani 1 1 d . . . . .
H33 H 0.775582 0.453909 1.109454 0.048 Uiso 1 1 calc R U . . .
C34 C 0.5280(14) 0.4717(3) 0.9900(4) 0.0382(16) Uani 1 1 d . . . . .
H34 H 0.430915 0.505265 1.015169 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4638(13) 0.4540(2) 0.8969(4) 0.0306(14) Uani 1 1 d . . . . .
C36 C 0.6085(13) 0.4044(3) 0.8611(5) 0.0348(16) Uani 1 1 d . . . . .
H36 H 0.569360 0.392504 0.797013 0.042 Uiso 1 1 calc R U . . .
C37 C 0.2512(13) 0.4850(3) 0.8298(5) 0.0349(15) Uani 1 1 d . . . . .
O38 O 0.2196(9) 0.46793(17) 0.7458(3) 0.0401(11) Uani 1 1 d . . . . .
N39 N 0.0996(11) 0.5314(2) 0.8614(4) 0.0366(13) Uani 1 1 d . . . . .
H39 H 0.125987 0.542381 0.921122 0.044 Uiso 1 1 calc R U . . .
C40 C -0.1085(13) 0.5645(3) 0.7997(4) 0.0359(15) Uani 1 1 d . . . . .
H40A H -0.242582 0.587002 0.839533 0.043 Uiso 1 1 calc R U . . .
H40B H -0.226238 0.535741 0.760627 0.043 Uiso 1 1 calc R U . . .
C41 C 0.0376(14) 0.6075(3) 0.7355(5) 0.0394(17) Uani 1 1 d . . . . .
H41 H 0.172851 0.635252 0.763536 0.047 Uiso 1 1 calc R U . . .
C42 C -0.0096(18) 0.6092(3) 0.6429(6) 0.0492(19) Uani 1 1 d . . . . .
H42A H 0.088(19) 0.642(4) 0.601(6) 0.10(3) Uiso 1 1 d . . . . .
H42B H -0.176(17) 0.577(4) 0.611(5) 0.08(2) Uiso 1 1 d . . . . .
O43 O 0.4577(11) 0.4936(2) 0.5727(3) 0.0560(13) Uani 1 1 d . . . . .
H43 H 0.367572 0.498351 0.622542 0.084 Uiso 1 1 calc R U . . .
C44 C 0.6624(16) 0.4508(4) 0.5870(5) 0.057(2) Uani 1 1 d . . . . .
H44A H 0.786675 0.449442 0.532469 0.085 Uiso 1 1 calc R U . . .
H44B H 0.567550 0.411848 0.594188 0.085 Uiso 1 1 calc R U . . .
H44C H 0.781691 0.459982 0.644667 0.085 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 C2 1.337(7) . ?
N1 C6 1.347(7) . ?
C2 C3 1.401(9) . ?
C2 C25 1.466(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.400(9) . ?
C6 C7 1.482(9) . ?
C7 N8 1.361(8) . ?
C7 C11 1.348(9) . ?
N8 N9 1.312(7) . ?
N9 N10 1.350(7) . ?
N10 C11 1.351(8) . ?
N10 C12 1.468(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.503(9) . ?
C13 C14 1.405(9) . ?
C13 C18 1.372(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(8) . ?
C17 C18 1.406(9) . ?
C17 C19 1.482(9) . ?
C18 H18 0.9500 . ?
C19 O20 1.251(7) . ?
C19 N21 1.342(8) . ?
N21 H21 0.8800 . ?
N21 C22 1.461(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.315(9) . ?
C24 H24A 0.94(7) . ?
C24 H24B 1.00(8) . ?
C25 N26 1.373(8) . ?
C25 C29 1.363(9) . ?
N26 N27 1.314(7) . ?
N27 N28 1.364(7) . ?
N28 C29 1.353(7) . ?
N28 C30 1.455(7) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.526(9) . ?
C31 C32 1.388(9) . ?
C31 C36 1.385(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(8) . ?
C35 C36 1.397(8) . ?
C35 C37 1.496(8) . ?
C36 H36 0.9500 . ?
C37 O38 1.246(7) . ?
C37 N39 1.337(8) . ?
N39 H39 0.8800 . ?
N39 C40 1.461(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.501(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.313(9) . ?
C42 H42A 1.05(10) . ?
C42 H42B 1.12(9) . ?
O43 H43 0.8400 . ?
O43 C44 1.349(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 117.5(5) . . ?
N1 C2 C3 123.2(5) . . ?
N1 C2 C25 115.7(5) . . ?
C3 C2 C25 121.0(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(6) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 121.0 . . ?
C4 C5 C6 117.9(6) . . ?
C6 C5 H5 121.0 . . ?
N1 C6 C5 123.5(6) . . ?
N1 C6 C7 115.8(5) . . ?
C5 C6 C7 120.7(6) . . ?
N8 C7 C6 121.9(5) . . ?
C11 C7 C6 128.6(6) . . ?
C11 C7 N8 109.5(5) . . ?
N9 N8 C7 108.2(5) . . ?
N8 N9 N10 107.1(5) . . ?
N9 N10 C11 110.6(5) . . ?
N9 N10 C12 120.0(5) . . ?
C11 N10 C12 128.8(5) . . ?
C7 C11 N10 104.6(5) . . ?
C7 C11 H11 127.7 . . ?
N10 C11 H11 127.7 . . ?
N10 C12 H12A 109.7 . . ?
N10 C12 H12B 109.7 . . ?
N10 C12 C13 110.0(5) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C14 C13 C12 119.9(6) . . ?
C18 C13 C12 120.6(6) . . ?
C18 C13 C14 119.4(6) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.1(6) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.0(6) . . ?
C16 C17 C19 123.6(6) . . ?
C18 C17 C19 118.4(5) . . ?
C13 C18 C17 121.8(6) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
O20 C19 C17 121.1(6) . . ?
O20 C19 N21 120.1(6) . . ?
N21 C19 C17 118.7(6) . . ?
C19 N21 H21 118.7 . . ?
C19 N21 C22 122.6(5) . . ?
C22 N21 H21 118.7 . . ?
N21 C22 H22A 108.8 . . ?
N21 C22 H22B 108.8 . . ?
N21 C22 C23 113.9(5) . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C22 C23 H23 118.1 . . ?
C24 C23 C22 123.9(7) . . ?
C24 C23 H23 118.1 . . ?
C23 C24 H24A 119(4) . . ?
C23 C24 H24B 117(4) . . ?
H24A C24 H24B 124(6) . . ?
N26 C25 C2 122.0(5) . . ?
C29 C25 C2 129.5(6) . . ?
C29 C25 N26 108.5(5) . . ?
N27 N26 C25 108.5(5) . . ?
N26 N27 N28 107.7(5) . . ?
N27 N28 C30 119.8(5) . . ?
C29 N28 N27 109.8(5) . . ?
C29 N28 C30 130.4(5) . . ?
C25 C29 H29 127.2 . . ?
N28 C29 C25 105.5(5) . . ?
N28 C29 H29 127.2 . . ?
N28 C30 H30A 109.1 . . ?
N28 C30 H30B 109.1 . . ?
N28 C30 C31 112.5(5) . . ?
H30A C30 H30B 107.8 . . ?
C31 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
C32 C31 C30 118.3(5) . . ?
C36 C31 C30 122.5(5) . . ?
C36 C31 C32 119.1(6) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(6) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(6) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 118.9(6) . . ?
C34 C35 C37 124.6(5) . . ?
C36 C35 C37 116.5(5) . . ?
C31 C36 C35 120.8(6) . . ?
C31 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
O38 C37 C35 120.1(5) . . ?
O38 C37 N39 121.0(6) . . ?
N39 C37 C35 119.0(6) . . ?
C37 N39 H39 119.0 . . ?
C37 N39 C40 122.1(5) . . ?
C40 N39 H39 119.0 . . ?
N39 C40 H40A 109.1 . . ?
N39 C40 H40B 109.1 . . ?
N39 C40 C41 112.5(5) . . ?
H40A C40 H40B 107.8 . . ?
C41 C40 H40A 109.1 . . ?
C41 C40 H40B 109.1 . . ?
C40 C41 H41 117.9 . . ?
C42 C41 C40 124.1(6) . . ?
C42 C41 H41 117.9 . . ?
C41 C42 H42A 121(5) . . ?
C41 C42 H42B 117(4) . . ?
H42A C42 H42B 121(6) . . ?
C44 O43 H43 109.5 . . ?
O43 C44 H44A 109.5 . . ?
O43 C44 H44B 109.5 . . ?
O43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -0.1(9) . . . . ?
N1 C2 C25 N26 173.9(5) . . . . ?
N1 C2 C25 C29 -7.7(8) . . . . ?
N1 C6 C7 N8 173.5(5) . . . . ?
N1 C6 C7 C11 -6.1(8) . . . . ?
C2 N1 C6 C5 -0.8(8) . . . . ?
C2 N1 C6 C7 178.6(5) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C2 C25 N26 N27 177.9(5) . . . . ?
C2 C25 C29 N28 -177.8(5) . . . . ?
C3 C2 C25 N26 -6.7(8) . . . . ?
C3 C2 C25 C29 171.7(6) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 N1 1.0(8) . . . . ?
C4 C5 C6 C7 -178.4(5) . . . . ?
C5 C6 C7 N8 -7.0(8) . . . . ?
C5 C6 C7 C11 173.4(6) . . . . ?
C6 N1 C2 C3 0.4(8) . . . . ?
C6 N1 C2 C25 179.8(5) . . . . ?
C6 C7 N8 N9 -179.5(5) . . . . ?
C6 C7 C11 N10 178.9(5) . . . . ?
C7 N8 N9 N10 0.5(6) . . . . ?
N8 C7 C11 N10 -0.8(6) . . . . ?
N8 N9 N10 C11 -1.0(6) . . . . ?
N8 N9 N10 C12 -173.0(5) . . . . ?
N9 N10 C11 C7 1.1(6) . . . . ?
N9 N10 C12 C13 84.5(6) . . . . ?
N10 C12 C13 C14 98.1(7) . . . . ?
N10 C12 C13 C18 -78.7(7) . . . . ?
C11 C7 N8 N9 0.2(7) . . . . ?
C11 N10 C12 C13 -85.9(7) . . . . ?
C12 N10 C11 C7 172.2(5) . . . . ?
C12 C13 C14 C15 -177.3(6) . . . . ?
C12 C13 C18 C17 176.7(5) . . . . ?
C13 C14 C15 C16 0.8(9) . . . . ?
C14 C13 C18 C17 -0.1(9) . . . . ?
C14 C15 C16 C17 -0.5(9) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C15 C16 C17 C19 177.9(6) . . . . ?
C16 C17 C18 C13 0.3(8) . . . . ?
C16 C17 C19 O20 -179.7(5) . . . . ?
C16 C17 C19 N21 0.0(8) . . . . ?
C17 C19 N21 C22 -172.7(5) . . . . ?
C18 C13 C14 C15 -0.4(9) . . . . ?
C18 C17 C19 O20 -1.8(8) . . . . ?
C18 C17 C19 N21 177.9(5) . . . . ?
C19 C17 C18 C13 -177.7(5) . . . . ?
C19 N21 C22 C23 -82.3(7) . . . . ?
O20 C19 N21 C22 7.0(8) . . . . ?
N21 C22 C23 C24 -120.5(7) . . . . ?
C25 C2 C3 C4 -179.5(5) . . . . ?
C25 N26 N27 N28 0.5(6) . . . . ?
N26 C25 C29 N28 0.8(6) . . . . ?
N26 N27 N28 C29 0.0(6) . . . . ?
N26 N27 N28 C30 177.2(4) . . . . ?
N27 N28 C29 C25 -0.5(6) . . . . ?
N27 N28 C30 C31 -87.4(6) . . . . ?
N28 C30 C31 C32 170.7(5) . . . . ?
N28 C30 C31 C36 -10.9(8) . . . . ?
C29 C25 N26 N27 -0.8(6) . . . . ?
C29 N28 C30 C31 89.2(7) . . . . ?
C30 N28 C29 C25 -177.4(5) . . . . ?
C30 C31 C32 C33 179.0(5) . . . . ?
C30 C31 C36 C35 180.0(5) . . . . ?
C31 C32 C33 C34 0.9(9) . . . . ?
C32 C31 C36 C35 -1.7(9) . . . . ?
C32 C33 C34 C35 -1.1(9) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C33 C34 C35 C37 -178.9(5) . . . . ?
C34 C35 C36 C31 1.4(8) . . . . ?
C34 C35 C37 O38 175.9(6) . . . . ?
C34 C35 C37 N39 -3.3(8) . . . . ?
C35 C37 N39 C40 179.0(5) . . . . ?
C36 C31 C32 C33 0.5(9) . . . . ?
C36 C35 C37 O38 -3.0(8) . . . . ?
C36 C35 C37 N39 177.8(5) . . . . ?
C37 C35 C36 C31 -179.6(5) . . . . ?
C37 N39 C40 C41 -77.9(7) . . . . ?
O38 C37 N39 C40 -0.2(8) . . . . ?
N39 C40 C41 C42 127.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_THETM01_4                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weak diffraction using a Cu microfocus, low temperature 
and long exposures. Data collected to a resolution of 0.97.
;
_vrf_PLAT089_4                   
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       4.03 Note  
RESPONSE: Weak diffraction. Collected to diffraction limit. 
;
####################################################################### 
# 
# 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_13
_database_code_depnum_ccdc_archive 'CCDC 2115685'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
###### original file name data_merged_a
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H43 N7'
_chemical_formula_sum            'C29 H43 N7'
_chemical_formula_weight         489.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   17.58(2)
_cell_length_b                   16.258(19)
_cell_length_c                   10.196(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.78(2)
_cell_angle_gamma                90
_cell_volume                     2853(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    101
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      54.082
_cell_measurement_theta_min      35.708
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0561 after correction.
The Ratio of minimum to maximum transmission is 0.8038.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1064
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3981
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        60.189
_diffrn_reflns_theta_max         60.189
_diffrn_reflns_theta_min         2.567
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            APEX2
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 Kappa Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       APEX2
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.65
_diffrn_source_power             0.0290745
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           44.73
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1985
_reflns_number_total             3981
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     931
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0904
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1357P)²+1.8089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2534
_refine_ls_wR_factor_ref         0.3128
_refine_special_details          ?
_olex2_refinement_description    
;
1. Shared sites
{H30C, H30A}
2. Others
 Fixed Uiso: H3(0.154) H4(0.164) H5(0.148) H11(0.122) H12A(0.155) H12B(0.155)
 H13C(0.158) H13D(0.158) H13A(0.158) H13B(0.158) H14A(0.179) H14B(0.179)
 H15A(0.171) H15B(0.171) H16A(0.147) H16B(0.147) H17A(0.195) H17B(0.195)
 H18A(0.212) H18B(0.212) H19A(0.211) H19B(0.211) H20A(0.232) H20B(0.232)
 H23A(0.238) H23B(0.238) H24A(0.194) H24B(0.194) H25A(0.175) H25B(0.175)
 H26A(0.141) H26B(0.141) H27A(0.153) H27B(0.153) H28A(0.129) H28B(0.129)
 H29A(0.191) H29B(0.191) H30C(0.198) H30D(0.198) H30A(0.198) H30B(0.198)
 H31A(0.184) H31B(0.184) H36(0.132) H37A(0.122) H37B(0.122) H38A(0.147)
 H38B(0.147) H39A(0.176) H39B(0.176) H40A(0.161) H40B(0.161) H41A(0.178)
 H41B(0.178) H42A(0.169) H42B(0.169) H43A(0.172) H43B(0.172) H44A(0.275)
 H44(0.275) H45A(0.278) H45(0.278) H46A(0.247) H46B(0.247) H47A(0.226)
 H47B(0.226) H48A(0.22) H48B(0.22) H49A(0.182) H49B(0.182) H50A(0.157)
 H50B(0.157) H51A(0.159) H51B(0.159) H52A(0.137) H52B(0.137)
 Fixed X: H3(0.637985) H4(0.729171) H5(0.777007) H11(0.680034) H12A(0.736595)
 H12B(0.707186) H13C(0.863745) H13D(0.817506) H13A(0.866518) H13B(0.820563)
 H14A(0.854065) H14B(0.792545) H15A(0.887588) H15B(0.95159) H16A(0.88318)
 H16B(0.952392) H17A(1.035472) H17B(0.966233) H18A(1.056924) H18B(1.028074)
 H19A(0.917334) H19B(0.909032) H20A(1.02058) H20B(0.957372) H23A(0.815301)
 H23B(0.850676) H24A(0.775191) H24B(0.724037) H25A(0.753156) H25B(0.675538)
 H26A(0.642176) H26B(0.719304) H27A(0.672759) H27B(0.598671) H28A(0.630446)
 H28B(0.557338) H29A(0.510097) H29B(0.577175) H30C(0.440708) H30D(0.51024)
 H30A(0.439077) H30B(0.50706) H31A(0.393783) H31B(0.426389) H36(0.548438)
 H37A(0.815437) H37B(0.871843) H38A(0.907704) H38B(0.962024) H39A(1.0155)
 H39B(0.981948) H40A(0.90148) H40B(0.875883) H41A(1.011235) H41B(1.00277)
 H42A(0.889004) H42B(0.889006) H43A(1.009434) H43B(1.003354) H44A(0.895256)
 H44(0.905969) H45A(0.91329) H45(0.915188) H46A(0.872286) H46B(0.815179)
 H47A(0.801745) H47B(0.73869) H48A(0.773377) H48B(0.714095) H49A(0.694674)
 H49B(0.635444) H50A(0.667624) H50B(0.606498) H51A(0.592893) H51B(0.528498)
 H52A(0.575974) H52B(0.50696)
 Fixed Y: H3(0.043072) H4(-0.048835) H5(-0.035895) H11(0.183524)
 H12A(0.127491) H12B(0.20829) H13C(0.16548) H13D(0.240218) H13A(0.167241)
 H13B(0.236993) H14A(0.237866) H14B(0.299671) H15A(0.373163) H15B(0.306492)
 H16A(0.413252) H16B(0.350227) H17A(0.425923) H17B(0.488107) H18A(0.5409)
 H18B(0.470824) H19A(0.579363) H19B(0.527139) H20A(0.635495) H20B(0.686951)
 H23A(0.711618) H23B(0.802281) H24A(0.815064) H24B(0.813718) H25A(0.668868)
 H25B(0.722173) H26A(0.692807) H26B(0.638369) H27A(0.543611) H27B(0.60029)
 H28A(0.527054) H28B(0.582731) H29A(0.470394) H29B(0.418285) H30C(0.462977)
 H30D(0.411179) H30A(0.461195) H30B(0.409786) H31A(0.33797) H31B(0.347102)
 H36(0.24784) H37A(0.305762) H37B(0.234034) H38A(0.347489) H38B(0.270333)
 H39A(0.383399) H39B(0.324467) H40A(0.467821) H40B(0.411503) H41A(0.514328)
 H41B(0.44507) H42A(0.571115) H42B(0.506411) H43A(0.566022) H43B(0.634107)
 H44A(0.619317) H44(0.609219) H45A(0.746379) H45(0.75453) H46A(0.807758)
 H46B(0.815734) H47A(0.704431) H47B(0.770121) H48A(0.619092) H48B(0.686562)
 H49A(0.60493) H49B(0.672464) H50A(0.518405) H50B(0.585517) H51A(0.511703)
 H51B(0.569007) H52A(0.410952) H52B(0.467222)
 Fixed Z: H3(0.104383) H4(0.215633) H5(0.450073) H11(0.663017) H12A(1.004838)
 H12B(0.919825) H13C(1.026125) H13D(1.074497) H13A(1.015242) H13B(1.079075)
 H14A(0.817448) H14B(0.857167) H15A(0.992887) H15B(0.97899) H16A(0.766913)
 H16B(0.762183) H17A(0.930801) H17B(0.939623) H18A(0.811188) H18B(0.701907)
 H19A(0.773062) H19B(0.638668) H20A(0.624286) H20B(0.68236) H23A(0.316353)
 H23B(0.34364) H24A(0.520079) H24B(0.370604) H25A(0.533674) H25B(0.522183)
 H26A(0.288659) H26B(0.301705) H27A(0.439318) H27B(0.442706) H28A(0.209143)
 H28B(0.212744) H29A(0.322456) H29B(0.282583) H30C(0.107516) H30D(0.068591)
 H30A(0.106901) H30B(0.064806) H31A(0.092959) H31B(0.25089) H36(0.353887)
 H37A(0.860789) H37B(0.829003) H38A(1.04895) H38B(1.034433) H39A(0.950641)
 H39B(0.827127) H40A(0.887626) H40B(0.75674) H41A(0.817029) H41B(0.702541)
 H42A(0.702489) H42B(0.58377) H43A(0.548236) H43B(0.660242) H44A(0.406171)
 H44(0.415029) H45A(0.580935) H45(0.571613) H46A(0.347601) H46B(0.450435)
 H47A(0.232099) H47B(0.25724) H48A(0.403339) H48B(0.439359) H49A(0.184518)
 H49B(0.220379) H50A(0.360179) H50B(0.391531) H51A(0.131432) H51B(0.177408)
 H52A(0.301342) H52B(0.33632)
;
_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
N1 N 0.6592(3) 0.1220(3) 0.4010(5) 0.1002(13) Uani 1 1 d . . . . .
C2 C 0.6324(4) 0.1134(4) 0.2672(7) 0.1112(19) Uani 1 1 d . . . . .
C3 C 0.6578(4) 0.0492(4) 0.1978(7) 0.128(2) Uani 1 1 d . . . . .
H3 H 0.637985 0.043072 0.104383 0.154 Uiso 1 1 calc R U . . .
C4 C 0.7113(5) -0.0055(4) 0.2640(10) 0.136(2) Uani 1 1 d . . . . .
H4 H 0.729171 -0.048835 0.215633 0.164 Uiso 1 1 calc R U . . .
C5 C 0.7401(4) 0.0018(4) 0.4024(8) 0.123(2) Uani 1 1 d . . . . .
H5 H 0.777007 -0.035895 0.450073 0.148 Uiso 1 1 calc R U . . .
C6 C 0.7115(4) 0.0675(3) 0.4659(7) 0.1041(17) Uani 1 1 d . . . . .
C7 C 0.7364(3) 0.0796(3) 0.6099(7) 0.1021(17) Uani 1 1 d . . . . .
N8 N 0.7873(3) 0.0286(3) 0.6901(7) 0.1279(17) Uani 1 1 d . . . . .
N9 N 0.7960(3) 0.0539(4) 0.8150(7) 0.1281(17) Uani 1 1 d . . . . .
N10 N 0.7515(3) 0.1227(3) 0.8151(5) 0.1132(15) Uani 1 1 d . . . . .
C11 C 0.7147(3) 0.1391(3) 0.6908(6) 0.1017(16) Uani 1 1 d . . . . .
H11 H 0.680034 0.183524 0.663017 0.122 Uiso 1 1 calc R U . . .
C12 C 0.7491(4) 0.1666(4) 0.9379(6) 0.129(2) Uani 1 1 d . . . . .
H12A H 0.736595 0.127491 1.004838 0.155 Uiso 1 1 calc R U . . .
H12B H 0.707186 0.208290 0.919825 0.155 Uiso 1 1 calc R U . . .
C13 C 0.8242(4) 0.2084(4) 0.9949(6) 0.132(2) Uani 1 1 d D . . . .
H13C H 0.863745 0.165480 1.026125 0.158 Uiso 0.574(11) 1 calc R U P A 2
H13D H 0.817506 0.240218 1.074497 0.158 Uiso 0.574(11) 1 calc R U P A 2
H13A H 0.866518 0.167241 1.015242 0.158 Uiso 0.426(11) 1 calc R U P A 1
H13B H 0.820563 0.236993 1.079075 0.158 Uiso 0.426(11) 1 calc R U P A 1
C14 C 0.8416(19) 0.2700(12) 0.8928(18) 0.149(15) Uani 0.426(11) 1 d D . P A 1
H14A H 0.854065 0.237866 0.817448 0.179 Uiso 0.426(11) 1 calc R U P A 1
H14B H 0.792545 0.299671 0.857167 0.179 Uiso 0.426(11) 1 calc R U P A 1
C15 C 0.9046(13) 0.3348(17) 0.929(2) 0.142(11) Uani 0.426(11) 1 d D . P A 1
H15A H 0.887588 0.373163 0.992887 0.171 Uiso 0.426(11) 1 calc R U P A 1
H15B H 0.951590 0.306492 0.978990 0.171 Uiso 0.426(11) 1 calc R U P A 1
C16 C 0.9296(12) 0.3866(12) 0.8218(18) 0.123(6) Uani 0.426(11) 1 d D U P A 1
H16A H 0.883180 0.413252 0.766913 0.147 Uiso 0.426(11) 1 calc R U P A 1
H16B H 0.952392 0.350227 0.762183 0.147 Uiso 0.426(11) 1 calc R U P A 1
C17 C 0.9885(12) 0.4526(11) 0.878(2) 0.162(7) Uani 0.426(11) 1 d D U P A 1
H17A H 1.035472 0.425923 0.930801 0.195 Uiso 0.426(11) 1 calc R U P A 1
H17B H 0.966233 0.488107 0.939623 0.195 Uiso 0.426(11) 1 calc R U P A 1
C18 C 1.0120(15) 0.5063(17) 0.770(3) 0.177(8) Uani 0.426(11) 1 d D U P A 1
H18A H 1.056924 0.540900 0.811188 0.212 Uiso 0.426(11) 1 calc R U P A 1
H18B H 1.028074 0.470824 0.701907 0.212 Uiso 0.426(11) 1 calc R U P A 1
C19 C 0.9455(18) 0.5612(15) 0.703(3) 0.176(8) Uani 0.426(11) 1 d D U P A 1
H19A H 0.917334 0.579363 0.773062 0.211 Uiso 0.426(11) 1 calc R U P A 1
H19B H 0.909032 0.527139 0.638668 0.211 Uiso 0.426(11) 1 calc R U P A 1
C20 C 0.9650(14) 0.6376(16) 0.6296(17) 0.193(8) Uani 0.426(11) 1 d D U P A 1
H20A H 1.020580 0.635495 0.624286 0.232 Uiso 0.426(11) 1 calc R U P A 1
H20B H 0.957372 0.686951 0.682360 0.232 Uiso 0.426(11) 1 calc R U P A 1
C23 C 0.8303(9) 0.7545(13) 0.3858(17) 0.199(7) Uani 0.561(9) 1 d D U P B 1
H23A H 0.815301 0.711618 0.316353 0.238 Uiso 0.561(9) 1 calc R U P B 1
H23B H 0.850676 0.802281 0.343640 0.238 Uiso 0.561(9) 1 calc R U P B 1
C24 C 0.7590(7) 0.7806(7) 0.4391(17) 0.162(5) Uani 0.561(9) 1 d D U P B 1
H24A H 0.775191 0.815064 0.520079 0.194 Uiso 0.561(9) 1 calc R U P B 1
H24B H 0.724037 0.813718 0.370604 0.194 Uiso 0.561(9) 1 calc R U P B 1
C25 C 0.7162(7) 0.7049(6) 0.4735(13) 0.146(4) Uani 0.561(9) 1 d D U P B 1
H25A H 0.753156 0.668868 0.533674 0.175 Uiso 0.561(9) 1 calc R U P B 1
H25B H 0.675538 0.722173 0.522183 0.175 Uiso 0.561(9) 1 calc R U P B 1
C26 C 0.6787(7) 0.6567(7) 0.3496(13) 0.117(4) Uani 0.561(9) 1 d D U P B 1
H26A H 0.642176 0.692807 0.288659 0.141 Uiso 0.561(9) 1 calc R U P B 1
H26B H 0.719304 0.638369 0.301705 0.141 Uiso 0.561(9) 1 calc R U P B 1
C27 C 0.6353(8) 0.5825(7) 0.3864(13) 0.127(4) Uani 0.561(9) 1 d D U P B 1
H27A H 0.672759 0.543611 0.439318 0.153 Uiso 0.561(9) 1 calc R U P B 1
H27B H 0.598671 0.600290 0.442706 0.153 Uiso 0.561(9) 1 calc R U P B 1
C28 C 0.5909(10) 0.5396(9) 0.2629(13) 0.108(4) Uani 0.561(9) 1 d D U P B 1
H28A H 0.630446 0.527054 0.209143 0.129 Uiso 0.561(9) 1 calc R U P B 1
H28B H 0.557338 0.582731 0.212744 0.129 Uiso 0.561(9) 1 calc R U P B 1
C29 C 0.5395(13) 0.4627(13) 0.2503(16) 0.159(7) Uani 0.561(9) 1 d D U P B 1
H29A H 0.510097 0.470394 0.322456 0.191 Uiso 0.561(9) 1 calc R U P B 1
H29B H 0.577175 0.418285 0.282583 0.191 Uiso 0.561(9) 1 calc R U P B 1
C30 C 0.4804(4) 0.4204(5) 0.1397(6) 0.165(3) Uani 1 1 d D U . . .
H30C H 0.440708 0.462977 0.107516 0.198 Uiso 0.439(9) 1 calc R U P B 2
H30D H 0.510240 0.411179 0.068591 0.198 Uiso 0.439(9) 1 calc R U P B 2
H30A H 0.439077 0.461195 0.106901 0.198 Uiso 0.561(9) 1 calc R U P B 1
H30B H 0.507060 0.409786 0.064806 0.198 Uiso 0.561(9) 1 calc R U P B 1
C31 C 0.4416(4) 0.3444(6) 0.1627(7) 0.153(3) Uani 1 1 d . . . . .
H31A H 0.393783 0.337970 0.092959 0.184 Uiso 1 1 calc R U . . .
H31B H 0.426389 0.347102 0.250890 0.184 Uiso 1 1 calc R U . . .
N32 N 0.4925(3) 0.2731(4) 0.1597(5) 0.1348(19) Uani 1 1 d . . . . .
N33 N 0.4970(4) 0.2363(5) 0.0464(5) 0.168(3) Uani 1 1 d . . . . .
N34 N 0.5479(4) 0.1760(4) 0.0681(5) 0.145(2) Uani 1 1 d . . . . .
C35 C 0.5752(4) 0.1746(4) 0.2039(6) 0.1107(17) Uani 1 1 d . . . . .
C36 C 0.5406(3) 0.2350(4) 0.2612(6) 0.1098(17) Uani 1 1 d . . . . .
H36 H 0.548438 0.247840 0.353887 0.132 Uiso 1 1 calc R U . . .
C37 C 0.8559(11) 0.2658(9) 0.9017(15) 0.102(7) Uani 0.574(11) 1 d D . P A 2
H37A H 0.815437 0.305762 0.860789 0.122 Uiso 0.574(11) 1 calc R U P A 2
H37B H 0.871843 0.234034 0.829003 0.122 Uiso 0.574(11) 1 calc R U P A 2
C38 C 0.9254(8) 0.3108(11) 0.9836(17) 0.123(6) Uani 0.574(11) 1 d D . P A 2
H38A H 0.907704 0.347489 1.048950 0.147 Uiso 0.574(11) 1 calc R U P A 2
H38B H 0.962024 0.270333 1.034433 0.147 Uiso 0.574(11) 1 calc R U P A 2
C39 C 0.9670(9) 0.3614(8) 0.8948(16) 0.146(5) Uani 0.574(11) 1 d D U P A 2
H39A H 1.015500 0.383399 0.950641 0.176 Uiso 0.574(11) 1 calc R U P A 2
H39B H 0.981948 0.324467 0.827127 0.176 Uiso 0.574(11) 1 calc R U P A 2
C40 C 0.9210(8) 0.4325(8) 0.8226(16) 0.134(5) Uani 0.574(11) 1 d D U P A 2
H40A H 0.901480 0.467821 0.887626 0.161 Uiso 0.574(11) 1 calc R U P A 2
H40B H 0.875883 0.411503 0.756740 0.161 Uiso 0.574(11) 1 calc R U P A 2
C41 C 0.9735(10) 0.4822(11) 0.7513(15) 0.148(5) Uani 0.574(11) 1 d D U P A 2
H41A H 1.011235 0.514328 0.817029 0.178 Uiso 0.574(11) 1 calc R U P A 2
H41B H 1.002770 0.445070 0.702541 0.178 Uiso 0.574(11) 1 calc R U P A 2
C42 C 0.9227(10) 0.5390(10) 0.6547(17) 0.141(5) Uani 0.574(11) 1 d D U P A 2
H42A H 0.889004 0.571115 0.702489 0.169 Uiso 0.574(11) 1 calc R U P A 2
H42B H 0.889006 0.506411 0.583770 0.169 Uiso 0.574(11) 1 calc R U P A 2
C43 C 0.9730(8) 0.5973(8) 0.5916(14) 0.143(5) Uani 0.574(11) 1 d D U P A 2
H43A H 1.009434 0.566022 0.548236 0.172 Uiso 0.574(11) 1 calc R U P A 2
H43B H 1.003354 0.634107 0.660242 0.172 Uiso 0.574(11) 1 calc R U P A 2
C44 C 0.9162(6) 0.6469(8) 0.4877(12) 0.229(5) Uani 1 1 d D U . . .
H44A H 0.895256 0.619317 0.406171 0.275 Uiso 0.574(11) 1 calc R U P A 2
H44 H 0.905969 0.609219 0.415029 0.275 Uiso 0.426(11) 1 calc R U P A 1
C45 C 0.8932(6) 0.7212(7) 0.4969(14) 0.232(5) Uani 1 1 d D U . . .
H45A H 0.913290 0.746379 0.580935 0.278 Uiso 0.439(9) 1 calc R U P B 2
H45 H 0.915188 0.754530 0.571613 0.278 Uiso 0.561(9) 1 calc R U P B 1
C46 C 0.8404(14) 0.7760(14) 0.399(2) 0.206(10) Uani 0.439(9) 1 d D U P B 2
H46A H 0.872286 0.807758 0.347601 0.247 Uiso 0.439(9) 1 calc R U P B 2
H46B H 0.815179 0.815734 0.450435 0.247 Uiso 0.439(9) 1 calc R U P B 2
C47 C 0.7778(13) 0.7299(12) 0.302(2) 0.189(7) Uani 0.439(9) 1 d D U P B 2
H47A H 0.801745 0.704431 0.232099 0.226 Uiso 0.439(9) 1 calc R U P B 2
H47B H 0.738690 0.770121 0.257240 0.226 Uiso 0.439(9) 1 calc R U P B 2
C48 C 0.7363(11) 0.6631(12) 0.3658(19) 0.184(7) Uani 0.439(9) 1 d D U P B 2
H48A H 0.773377 0.619092 0.403339 0.220 Uiso 0.439(9) 1 calc R U P B 2
H48B H 0.714095 0.686562 0.439359 0.220 Uiso 0.439(9) 1 calc R U P B 2
C49 C 0.6724(9) 0.6284(10) 0.2580(17) 0.152(6) Uani 0.439(9) 1 d D U P B 2
H49A H 0.694674 0.604930 0.184518 0.182 Uiso 0.439(9) 1 calc R U P B 2
H49B H 0.635444 0.672464 0.220379 0.182 Uiso 0.439(9) 1 calc R U P B 2
C50 C 0.6308(10) 0.5620(11) 0.3204(15) 0.131(6) Uani 0.439(9) 1 d D U P B 2
H50A H 0.667624 0.518405 0.360179 0.157 Uiso 0.439(9) 1 calc R U P B 2
H50B H 0.606498 0.585517 0.391531 0.157 Uiso 0.439(9) 1 calc R U P B 2
C51 C 0.5695(11) 0.5276(11) 0.2082(16) 0.132(6) Uani 0.439(9) 1 d D U P B 2
H51A H 0.592893 0.511703 0.131432 0.159 Uiso 0.439(9) 1 calc R U P B 2
H51B H 0.528498 0.569007 0.177408 0.159 Uiso 0.439(9) 1 calc R U P B 2
C52 C 0.5353(16) 0.4519(15) 0.2655(12) 0.114(6) Uani 0.439(9) 1 d D U P B 2
H52A H 0.575974 0.410952 0.301342 0.137 Uiso 0.439(9) 1 calc R U P B 2
H52B H 0.506960 0.467222 0.336320 0.137 Uiso 0.439(9) 1 calc R U 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
N1 C2 1.356(7) . ?
N1 C6 1.347(7) . ?
C14a H14A 0.9900 . ?
C14a H14B 0.9900 . ?
C14a C15 1.518(8) . ?
C15a H15A 0.9900 . ?
C15a H15B 0.9900 . ?
C15a C16 1.517(8) . ?
C16a H16A 0.9900 . ?
C16a H16B 0.9900 . ?
C16a C17 1.519(8) . ?
C17a H17A 0.9900 . ?
C17a H17B 0.9900 . ?
C17a C18 1.525(8) . ?
C18a H18A 0.9900 . ?
C18a H18B 0.9900 . ?
C18a C19 1.516(8) . ?
C19a H19A 0.9900 . ?
C19a H19B 0.9900 . ?
C19a C20 1.529(8) . ?
C20a H20A 0.9900 . ?
C20a H20B 0.9900 . ?
C23a H23A 0.9900 . ?
C23a H23B 0.9900 . ?
C23a C24 1.526(8) . ?
C24a H24A 0.9900 . ?
C24a H24B 0.9900 . ?
C24a C25 1.521(7) . ?
C25a H25A 0.9900 . ?
C25a H25B 0.9900 . ?
C25a C26 1.518(8) . ?
C26a H26A 0.9900 . ?
C26a H26B 0.9900 . ?
C26a C27 1.514(7) . ?
C27a H27A 0.9900 . ?
C27a H27B 0.9900 . ?
C27a C28 1.510(7) . ?
C28a H28A 0.9900 . ?
C28a H28B 0.9900 . ?
C28a C29 1.532(7) . ?
C29a H29A 0.9900 . ?
C29a H29B 0.9900 . ?
C29a C30 1.532(7) . ?
C37b H37A 0.9900 . ?
C37b H37B 0.9900 . ?
C37b C38 1.520(8) . ?
C38b H38A 0.9900 . ?
C38b H38B 0.9900 . ?
C38b C39 1.518(8) . ?
C39b H39A 0.9900 . ?
C39b H39B 0.9900 . ?
C39b C40 1.513(8) . ?
C40b H40A 0.9900 . ?
C40b H40B 0.9900 . ?
C40b C41 1.518(8) . ?
C41b H41A 0.9900 . ?
C41b H41B 0.9900 . ?
C41b C42 1.504(8) . ?
C42b H42A 0.9900 . ?
C42b H42B 0.9900 . ?
C42b C43 1.525(8) . ?
C43b H43A 0.9900 . ?
C43b H43B 0.9900 . ?
C20a C44 1.532(8) . ?
C43b C44 1.530(8) . ?
C23a C45 1.512(8) . ?
C46b H46A 0.9900 . ?
C46b H46B 0.9900 . ?
C46b C47 1.521(8) . ?
C47b H47A 0.9900 . ?
C47b H47B 0.9900 . ?
C47b C48 1.527(8) . ?
C48b H48A 0.9900 . ?
C48b H48B 0.9900 . ?
C48b C49 1.512(8) . ?
C49b H49A 0.9900 . ?
C49b H49B 0.9900 . ?
C49b C50 1.515(8) . ?
C50b H50A 0.9900 . ?
C50b H50B 0.9900 . ?
C50b C51 1.509(8) . ?
C51b H51A 0.9900 . ?
C51b H51B 0.9900 . ?
C51b C52 1.537(7) . ?
C52b H52A 0.9900 . ?
C52b H52B 0.9900 . ?
C2 C3 1.385(8) . ?
C2 C35 1.468(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(8) . ?
C6 C7 1.457(8) . ?
C7 N8 1.362(7) . ?
C7 C11 1.375(7) . ?
N8 N9 1.317(7) . ?
N9 N10 1.365(6) . ?
N10 C11 1.327(6) . ?
N10 C12 1.450(7) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.493(8) . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.521(8) . ?
C13 C37 1.517(7) . ?
C30 H30C 0.9900 . ?
C30 H30D 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.452(9) . ?
C30 C52 1.528(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 N32 1.469(8) . ?
N32 N33 1.317(7) . ?
N32 C36 1.347(7) . ?
N33 N34 1.316(8) . ?
N34 C35 1.369(7) . ?
C35 C36 1.349(7) . ?
C36 H36 0.9500 . ?
C44 H44A 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.283(14) . ?
C45 H45A 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.505(8) . ?

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
C6 N1 C2 119.3(5) . . ?
C15a C14a C13 121.9(17) . . ?
C16a C15a C14 120.9(15) . . ?
C15a C14a H14A 106.9 . . ?
H14Aa C14a H14B 106.7 . . ?
C15a C14a H14B 106.9 . . ?
C16a C15a H15A 107.1 . . ?
C14a C15a H15A 107.1 . . ?
C16a C15a H15B 107.1 . . ?
H15Aa C15a H15B 106.8 . . ?
C14a C15a H15B 107.1 . . ?
C15a C16a H16A 108.9 . . ?
C17a C16a H16A 108.9 . . ?
H16Aa C16a H16B 107.7 . . ?
C17a C16a H16B 108.9 . . ?
N1 C2 C3 120.6(7) . . ?
N1 C2 C35 116.1(5) . . ?
C3 C2 C35 123.3(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 122.0 . . ?
C6 C5 C4 116.1(7) . . ?
C6 C5 H5 122.0 . . ?
N1 C6 C5 123.3(6) . . ?
N1 C6 C7 116.2(5) . . ?
C5 C6 C7 120.5(7) . . ?
N8 C7 C6 123.3(6) . . ?
N8 C7 C11 107.2(6) . . ?
C11 C7 C6 129.5(6) . . ?
N9 N8 C7 108.9(5) . . ?
N8 N9 N10 107.6(5) . . ?
N9 N10 C12 121.5(6) . . ?
C11 N10 N9 109.4(5) . . ?
C11 N10 C12 129.1(5) . . ?
C7 C11 H11 126.6 . . ?
N10 C11 C7 106.9(5) . . ?
N10 C11 H11 126.6 . . ?
N10 C12 H12A 109.1 . . ?
N10 C12 H12B 109.1 . . ?
N10 C12 C13 112.4(5) . . ?
C15a C16a H16B 108.9 . . ?
C19a C18a C17 111.3(18) . . ?
C15a C16a C17 113.3(18) . . ?
C16a C17a H17A 108.9 . . ?
C18a C17a H17A 108.9 . . ?
C16a C17a H17B 108.9 . . ?
H17Aa C17a H17B 107.7 . . ?
C18a C17a H17B 108.9 . . ?
C16a C17a C18 113.4(17) . . ?
C19a C18a H18A 109.4 . . ?
C17a C18a H18A 109.4 . . ?
H18Aa C18a H18B 108.0 . . ?
C17a C18a H18B 109.4 . . ?
C19a C18a H18B 109.4 . . ?
C18a C19a H19A 107.8 . . ?
C20a C19a H19A 107.8 . . ?
C20a C19a H19B 107.8 . . ?
C18a C19a H19B 107.8 . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C12 C13 H13C 108.2 . . ?
C12 C13 H13D 108.2 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C12 C13 C14 108.6(12) . . ?
C12 C13 C37 116.4(8) . . ?
C31 C30 C29 122.3(9) . . ?
C31 C30 H30C 109.0 . . ?
C31 C30 H30D 109.0 . . ?
C31 C30 H30A 106.8 . . ?
C31 C30 H30B 106.8 . . ?
C31 C30 C52 112.8(7) . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C30 C31 N32 111.1(6) . . ?
H31A C31 H31B 108.0 . . ?
N32 C31 H31A 109.4 . . ?
N32 C31 H31B 109.4 . . ?
N33 N32 C31 121.5(6) . . ?
N33 N32 C36 108.9(6) . . ?
C36 N32 C31 129.5(5) . . ?
N34 N33 N32 110.6(6) . . ?
N33 N34 C35 105.6(5) . . ?
N34 C35 C2 121.5(6) . . ?
C36 C35 C2 129.2(6) . . ?
C36 C35 N34 109.3(6) . . ?
N32 C36 C35 105.6(5) . . ?
N32 C36 H36 127.2 . . ?
C35 C36 H36 127.2 . . ?
C45 C44 C20 98.5(16) . . ?
C45 C44 C43 128.1(13) . . ?
C45 C44 H44A 116.0 . . ?
C45 C44 H44 130.8 . . ?
C44 C45 C23 118.3(14) . . ?
C44 C45 H45A 114.0 . . ?
C44 C45 H45 120.8 . . ?
C44 C45 C46 132.0(16) . . ?
H19Aa C19a H19B 107.1 . . ?
C18a C19a C20 118(2) . . ?
C19a C20a H20A 108.8 . . ?
C19a C20a H20B 108.8 . . ?
H20Aa C20a H20B 107.6 . . ?
C25a C24a C23 109.8(12) . . ?
C24a C23a H23A 109.4 . . ?
C24a C23a H23B 109.4 . . ?
H23Aa C23a H23B 108.0 . . ?
C26a C25a C24 112.2(10) . . ?
C25a C24a H24A 109.7 . . ?
C23a C24a H24A 109.7 . . ?
C25a C24a H24B 109.7 . . ?
H24Aa C24a H24B 108.2 . . ?
C23a C24a H24B 109.7 . . ?
C27a C26a C25 111.1(9) . . ?
C24a C25a H25A 109.2 . . ?
C26a C25a H25A 109.2 . . ?
H25Aa C25a H25B 107.9 . . ?
C24a C25a H25B 109.2 . . ?
C26a C25a H25B 109.2 . . ?
C28a C27a C26 111.3(11) . . ?
C25a C26a H26A 109.4 . . ?
C27a C26a H26A 109.4 . . ?
C25a C26a H26B 109.4 . . ?
C27a C26a H26B 109.4 . . ?
H26Aa C26a H26B 108.0 . . ?
C28a C27a H27A 109.4 . . ?
C26a C27a H27A 109.4 . . ?
C26a C27a H27B 109.4 . . ?
H27Aa C27a H27B 108.0 . . ?
C28a C27a H27B 109.4 . . ?
C29a C28a H28A 104.8 . . ?
C27a C28a H28A 104.8 . . ?
C27a C28a H28B 104.8 . . ?
C29a C28a H28B 104.8 . . ?
H28Aa C28a H28B 105.8 . . ?
C27a C28a C29 130.0(10) . . ?
C28a C29a H29A 102.9 . . ?
H29Aa C29a H29B 105.1 . . ?
C28a C29a H29B 102.9 . . ?
C28a C29a C30 136.8(14) . . ?
C39b C38b C37 111.4(11) . . ?
C38b C37b H37A 110.1 . . ?
H37Ab C37b H37B 108.4 . . ?
C38b C37b H37B 110.1 . . ?
C40b C39b C38 115.4(12) . . ?
C37b C38b H38A 109.4 . . ?
C39b C38b H38A 109.4 . . ?
H38Ab C38b H38B 108.0 . . ?
C39b C38b H38B 109.4 . . ?
C37b C38b H38B 109.4 . . ?
C38b C39b H39A 108.4 . . ?
C40b C39b H39A 108.4 . . ?
C38b C39b H39B 108.4 . . ?
H39Ab C39b H39B 107.5 . . ?
C40b C39b H39B 108.4 . . ?
C42b C41b C40 107.6(13) . . ?
C41b C40b H40A 109.9 . . ?
C39b C40b H40A 109.9 . . ?
C41b C40b H40B 109.9 . . ?
H40Ab C40b H40B 108.3 . . ?
C39b C40b H40B 109.9 . . ?
C39b C40b C41 108.8(12) . . ?
C40b C41b H41A 110.2 . . ?
C42b C41b H41A 110.2 . . ?
C42b C41b H41B 110.2 . . ?
H41Ab C41b H41B 108.5 . . ?
C40b C41b H41B 110.2 . . ?
C43b C42b H42A 109.7 . . ?
C41b C42b H42A 109.7 . . ?
C43b C42b H42B 109.7 . . ?
H42Ab C42b H42B 108.2 . . ?
C41b C42b H42B 109.7 . . ?
C41b C42b C43 109.9(12) . . ?
C42b C43b H43A 110.6 . . ?
C42b C43b H43B 110.6 . . ?
H43Ab C43b H43B 108.8 . . ?
C19a C20a C44 114.0(17) . . ?
C42b C43b C44 105.5(11) . . ?
C47b C46b H46A 108.8 . . ?
H46Ab C46b H46B 107.6 . . ?
C47b C46b H46B 108.8 . . ?
C49b C48b C47 107.7(14) . . ?
C48b C47b H47A 108.6 . . ?
C46b C47b H47A 108.6 . . ?
C46b C47b H47B 108.6 . . ?
C48b C47b H47B 108.6 . . ?
H47Ab C47b H47B 107.6 . . ?
C46b C47b C48 114.7(19) . . ?
C49b C48b H48A 110.2 . . ?
C47b C48b H48A 110.2 . . ?
C49b C48b H48B 110.2 . . ?
H48Ab C48b H48B 108.5 . . ?
C47b C48b H48B 110.2 . . ?
C51b C50b C49 106.1(8) . . ?
C48b C49b H49A 110.1 . . ?
C50b C49b H49A 110.1 . . ?
C48b C49b H49B 110.1 . . ?
C50b C49b H49B 110.1 . . ?
H49Ab C49b H49B 108.4 . . ?
C48b C49b C50 108.1(12) . . ?
C49b C50b H50A 110.5 . . ?
C51b C50b H50A 110.5 . . ?
H50Ab C50b H50B 108.7 . . ?
C51b C50b H50B 110.5 . . ?
C49b C50b H50B 110.5 . . ?
C50b C51b H51A 110.4 . . ?
C52b C51b H51A 110.4 . . ?
C52b C51b H51B 110.4 . . ?
H51Ab C51b H51B 108.6 . . ?
C50b C51b H51B 110.4 . . ?
C50b C51b C52 106.5(8) . . ?
C51b C52b H52A 111.7 . . ?
C51b C52b H52B 111.7 . . ?
H52Ab C52b H52B 109.5 . . ?
C37b C13 H13C 108.2 . . ?
C37b C13 H13D 108.2 . . ?
H13Cb C13 H13D 107.3 . . ?
C14a C13 H13A 110.0 . . ?
C14a C13 H13B 110.0 . . ?
H13Aa C13 H13B 108.4 . . ?
C52b C30 H30C 109.0 . . ?
H30Cb C30 H30D 107.8 . . ?
C52b C30 H30D 109.0 . . ?
C29a C30 H30A 106.8 . . ?
H30Aa C30 H30B 106.6 . . ?
C29a C30 H30B 106.8 . . ?
C43b C44 H44A 116.0 . . ?
C20a C44 H44 130.8 . . ?
C46b C45 H45A 114.0 . . ?
C23a C45 H45 120.8 . . ?
C13 C14a H14A 106.9 . . ?
C13 C14a H14B 106.9 . . ?
C13 C37b H37A 110.1 . . ?
C13 C37b H37B 110.1 . . ?
C13 C37b C38 108.0(10) . . ?
C30 C29a H29A 102.9 . . ?
C30 C29a H29B 102.9 . . ?
C30 C52b C51 100.3(7) . . ?
C30 C52b H52A 111.7 . . ?
C30 C52b H52B 111.7 . . ?
C44 C20a H20A 108.8 . . ?
C44 C20a H20B 108.8 . . ?
C44 C43b H43A 110.6 . . ?
C44 C43b H43B 110.6 . . ?
C45 C23a H23A 109.4 . . ?
C45 C23a H23B 109.4 . . ?
C45 C23a C24 111.2(13) . . ?
C45 C46b H46A 108.8 . . ?
C45 C46b H46B 108.8 . . ?
C45 C46b C47 114.0(17) . . ?

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
C14a C15a C16a C17a 175(2) . . . . ?
C48b C49b C50b C51b -178.2(18) . . . . ?
C40b C41b C42b C43b 173.6(13) . . . . ?
C15a C16a C17a C18a -178(2) . . . . ?
C38b C39b C40b C41b 173.7(14) . . . . ?
C16a C17a C18a C19a 69(3) . . . . ?
C47b C48b C49b C50b -179.9(18) . . . . ?
C17a C18a C19a C20a 160(2) . . . . ?
C37b C38b C39b C40b 66(2) . . . . ?
C49b C50b C51b C52b 172(2) . . . . ?
C39b C40b C41b C42b 166.5(14) . . . . ?
C23a C24a C25a C26a -68.5(15) . . . . ?
C46b C47b C48b C49b 175.7(19) . . . . ?
C24a C25a C26a C27a -179.0(10) . . . . ?
C25a C26a C27a C28a 173.9(12) . . . . ?
C26a C27a C28a C29a 180(2) . . . . ?
C50b C51b C52b C30 -175.6(19) . . . . ?
C27a C28a C29a C30 167(2) . . . . ?
C41b C42b C43b C44 175.5(12) . . . . ?
C18a C19a C20a C44 130(3) . . . . ?
C28a C29a C30 C31 179(2) . . . . ?
C42b C43b C44 C45 103.1(15) . . . . ?
C19a C20a C44 C45 129(2) . . . . ?
C24a C23a C45 C44 120.0(15) . . . . ?
N1 C2 C3 C4 -1.1(8) . . . . ?
N1 C2 C35 N34 175.4(5) . . . . ?
N1 C2 C35 C36 -5.8(8) . . . . ?
N1 C6 C7 N8 178.3(4) . . . . ?
N1 C6 C7 C11 -0.4(7) . . . . ?
C20a C44 C45 C23a -169.5(14) . . . . ?
C43b C44 C45 C46b 177.3(18) . . . . ?
C2 N1 C6 C5 0.1(7) . . . . ?
C2 N1 C6 C7 -178.7(4) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C2 C35 C36 N32 -179.3(5) . . . . ?
C3 C2 C35 N34 -5.6(8) . . . . ?
C3 C2 C35 C36 173.2(5) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C4 C5 C6 N1 -0.1(7) . . . . ?
C4 C5 C6 C7 178.7(5) . . . . ?
C5 C6 C7 N8 -0.6(7) . . . . ?
C5 C6 C7 C11 -179.2(5) . . . . ?
C6 N1 C2 C3 0.5(7) . . . . ?
C6 N1 C2 C35 179.5(4) . . . . ?
C6 C7 N8 N9 -177.8(5) . . . . ?
C6 C7 C11 N10 178.2(5) . . . . ?
C7 N8 N9 N10 -1.1(6) . . . . ?
N8 C7 C11 N10 -0.6(5) . . . . ?
N8 N9 N10 C11 0.7(6) . . . . ?
N8 N9 N10 C12 -179.0(5) . . . . ?
N9 N10 C11 C7 -0.1(5) . . . . ?
N9 N10 C12 C13 68.5(7) . . . . ?
C11 C7 N8 N9 1.1(6) . . . . ?
N10 C12 C13 C37b 54.1(11) . . . . ?
N10 C12 C13 C14a 60.4(12) . . . . ?
C29a C30 C31 N32 -79.3(15) . . . . ?
C52b C30 C31 N32 -80.6(16) . . . . ?
C11 N10 C12 C13 -111.2(6) . . . . ?
C12 N10 C11 C7 179.7(5) . . . . ?
C12 C13 C37b C38b 172.0(11) . . . . ?
C12 C13 C14a C15a 167(2) . . . . ?
C13 C37b C38b C39b 172.6(13) . . . . ?
C13 C14a C15a C16a 170(2) . . . . ?
C30 C31 N32 N33 -85.7(8) . . . . ?
C30 C31 N32 C36 93.5(7) . . . . ?
C31 C30 C52b C51b 177.0(15) . . . . ?
C31 N32 N33 N34 178.0(6) . . . . ?
C31 N32 C36 C35 -178.3(6) . . . . ?
N32 N33 N34 C35 1.2(8) . . . . ?
N33 N32 C36 C35 1.0(7) . . . . ?
N33 N34 C35 C2 178.5(5) . . . . ?
N33 N34 C35 C36 -0.5(7) . . . . ?
N34 C35 C36 N32 -0.3(6) . . . . ?
C35 C2 C3 C4 180.0(5) . . . . ?
C36 N32 N33 N34 -1.4(8) . . . . ?
C44 C45 C46b C47b 30(3) . . . . ?
C45 C23a C24a C25a -72.5(19) . . . . ?
C45 C46b C47b C48b 45(3) . . . . ?

# end Validation Reply Form
_exptl.absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for 
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_13                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.933 Why?  
RESPONSE: Weak diffraction. Collected to diffraction limit.
;
_vrf_PLAT911_13                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.563        282 Report
RESPONSE: Improper strategy used for collection. Unfortunately the sample
is not longer available for a recollection. 
;
# start Validation Reply Form
_vrf_THETM01_13                  
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Weak diffraction using a Cu microfocus, low temperature 
and long exposures. Data collected to a resolution of 0.933
;


####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2115684'
loop_
_audit_author_name
_audit_author_address
'June Lovitt'
;Trinity College Dublin
Ireland
;
_audit_update_record             
;
2021-10-14 deposited with the CCDC.	2021-11-11 downloaded from the CCDC.
;
###### original file name data_p21_n
_audit_creation_date             2021-10-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H25 N9 O2, C H3 O'
_chemical_formula_sum            'C30 H28 N9 O3'
_chemical_formula_weight         562.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   4.8236(2)
_cell_length_b                   23.2321(13)
_cell_length_c                   25.2997(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.640(4)
_cell_angle_gamma                90
_cell_volume                     2835.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.543
_cell_measurement_theta_min      3.494
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0863 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.8019.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            clear
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0836
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            29255
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.603
_diffrn_reflns_theta_min         3.494
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4135
_reflns_number_total             5190
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         5190
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.114
_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)+(0.1146P)²+1.9839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2220
_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,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C45 \\sim O46 \\sim C47 \\sim O48 \\sim C49 \\sim O50 \\sim C51 \\sim O52:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Fixed Sof: H21(0.4) H21A(0.6) C22(0.4) H22A(0.4) H22B(0.4) C23(0.6) H23A(0.6)
 H23B(0.6) C24(0.4) H24(0.4) C25(0.4) H25(0.4) C26(0.4) H26A(0.4) H26B(0.4)
 C27(0.6) H27(0.6) C28(0.6) H28(0.6) C29(0.6) H29A(0.6) H29B(0.6) H30(0.4)
 H30A(0.6) C45(0.3) H45A(0.3) H45B(0.3) H45C(0.3) O46(0.3) C47(0.2) H47A(0.2)
 H47B(0.2) H47C(0.2) O48(0.2) C49(0.3) H49A(0.3) H49B(0.3) H49C(0.3) O50(0.3)
 C51(0.2) H51A(0.2) H51B(0.2) H51C(0.2) O52(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C22(H22A,H22B), C23(H23A,H23B), C26(H26A,H26B), C29(H29A,
 H29B), C39(H39A,H39B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C14(H14), C15(H15), C16(H16), C18(H18),
 N21(H21), N21(H21A), C24(H24), C25(H25), C27(H27), C28(H28), N30(H30),
 N30(H30A), C34(H34), C36(H36), C37(H37), C38(H38), C44(H44)
4.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C51(H51A,H51B,
 H51C)
;
_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
N1 N 0.4804(5) 0.30177(11) 0.84529(10) 0.0344(5) Uani 1 1 d . . . . .
C2 C 0.5415(6) 0.31531(12) 0.89560(12) 0.0343(6) Uani 1 1 d . . . . .
C3 C 0.7419(6) 0.28599(14) 0.92551(12) 0.0387(7) Uani 1 1 d . . . . .
H3 H 0.783018 0.297293 0.960824 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8781(7) 0.24054(15) 0.90281(14) 0.0468(8) Uani 1 1 d . . . . .
H4 H 1.013452 0.219588 0.922430 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8162(7) 0.22554(15) 0.85113(14) 0.0452(8) Uani 1 1 d . . . . .
H5 H 0.906905 0.194050 0.834736 0.054 Uiso 1 1 calc R U . . .
C6 C 0.6184(6) 0.25760(13) 0.82370(12) 0.0365(7) Uani 1 1 d . . . . .
C7 C 0.5513(6) 0.24544(13) 0.76818(12) 0.0356(6) Uani 1 1 d . . . . .
N8 N 0.7048(5) 0.20846(11) 0.73847(11) 0.0389(6) Uani 1 1 d . . . . .
N9 N 0.6047(5) 0.20769(12) 0.68994(11) 0.0395(6) Uani 1 1 d . . . . .
N10 N 0.3841(5) 0.24368(11) 0.68863(10) 0.0353(6) Uani 1 1 d . . . . .
C11 C 0.3444(6) 0.26789(13) 0.73626(12) 0.0357(6) Uani 1 1 d . . . . .
H11 H 0.204461 0.294602 0.745808 0.043 Uiso 1 1 calc R U . . .
C12 C 0.2355(6) 0.25344(14) 0.63869(12) 0.0375(7) Uani 1 1 d . . . . .
H12A H 0.092147 0.283417 0.643576 0.045 Uiso 1 1 calc R U . . .
H12B H 0.141816 0.217515 0.627345 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4369(6) 0.27244(13) 0.59676(12) 0.0333(6) Uani 1 1 d . . . . .
C14 C 0.5591(6) 0.23230(13) 0.56372(12) 0.0369(7) Uani 1 1 d . . . . .
H14 H 0.503375 0.193123 0.565249 0.044 Uiso 1 1 calc R U . . .
C15 C 0.7617(7) 0.24904(15) 0.52854(13) 0.0419(7) Uani 1 1 d . . . . .
H15 H 0.844676 0.221329 0.506091 0.050 Uiso 1 1 calc R U . . .
C16 C 0.8438(6) 0.30624(15) 0.52603(13) 0.0405(7) Uani 1 1 d . . . . .
H16 H 0.985368 0.317509 0.502366 0.049 Uiso 1 1 calc R U . . .
C17 C 0.7182(6) 0.34722(13) 0.55832(13) 0.0373(7) Uani 1 1 d . . . . .
C18 C 0.5145(6) 0.32977(13) 0.59337(12) 0.0358(7) Uani 1 1 d . . . . .
H18 H 0.427418 0.357489 0.615248 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8150(6) 0.40861(15) 0.55582(15) 0.0456(8) Uani 1 1 d . . . . .
O20 O 1.0575(5) 0.41952(12) 0.54569(14) 0.0651(8) Uani 1 1 d . . . . .
N21 N 0.6245(5) 0.44918(12) 0.56515(14) 0.0492(7) Uani 1 1 d . . . . .
H21 H 0.460695 0.441564 0.578420 0.059 Uiso 0.4 1 calc R U P A 1
H21A H 0.450864 0.437783 0.566873 0.059 Uiso 0.6 1 calc R U P B 2
C22 C 0.718(3) 0.5097(7) 0.5507(5) 0.044(3) Uani 0.4 1 d . . P C 1
H22A H 0.916644 0.514860 0.559407 0.052 Uiso 0.4 1 calc R U P C 1
H22B H 0.690189 0.516475 0.512329 0.052 Uiso 0.4 1 calc R U P C 1
C23 C 0.677(2) 0.5101(4) 0.5727(4) 0.045(2) Uani 0.6 1 d . . P C 2
H23A H 0.630319 0.530554 0.539422 0.054 Uiso 0.6 1 calc R U P C 2
H23B H 0.877699 0.515626 0.579634 0.054 Uiso 0.6 1 calc R U P C 2
C24 C 0.5443(15) 0.5509(3) 0.5821(4) 0.0357(16) Uani 0.4 1 d . . P C 1
H24 H 0.559809 0.590233 0.572474 0.043 Uiso 0.4 1 calc R U P C 1
C25 C 0.373(2) 0.5398(4) 0.6215(4) 0.035(2) Uani 0.4 1 d . . P C 1
H25 H 0.350663 0.500638 0.631522 0.042 Uiso 0.4 1 calc R U P C 1
C26 C 0.211(3) 0.5838(5) 0.6513(5) 0.040(3) Uani 0.4 1 d . . P C 1
H26A H 0.242998 0.621435 0.634034 0.049 Uiso 0.4 1 calc R U P C 1
H26B H 0.012236 0.574567 0.646340 0.049 Uiso 0.4 1 calc R U P C 1
C27 C 0.5163(17) 0.5374(3) 0.6174(3) 0.0377(14) Uani 0.6 1 d . . P C 2
H27 H 0.544847 0.523415 0.652343 0.045 Uiso 0.6 1 calc R U P C 2
C28 C 0.3382(10) 0.5800(3) 0.6098(2) 0.0372(11) Uani 0.6 1 d . . P C 2
H28 H 0.310677 0.592701 0.574438 0.045 Uiso 0.6 1 calc R U P C 2
C29 C 0.1766(16) 0.6099(3) 0.6515(3) 0.0390(16) Uani 0.6 1 d . . P C 2
H29A H -0.023040 0.601808 0.645878 0.047 Uiso 0.6 1 calc R U P C 2
H29B H 0.204198 0.651922 0.648074 0.047 Uiso 0.6 1 calc R U P C 2
N30 N 0.2586(5) 0.59163(14) 0.70661(11) 0.0467(7) Uani 1 1 d . . . . .
H30 H 0.414550 0.607415 0.717685 0.056 Uiso 0.4 1 calc R U P C 1
H30A H 0.435011 0.591692 0.715831 0.056 Uiso 0.6 1 calc R U P C 2
C31 C 0.0691(6) 0.57530(14) 0.74196(13) 0.0394(7) Uani 1 1 d . . . . .
O32 O -0.1726(4) 0.56389(12) 0.72908(9) 0.0479(6) Uani 1 1 d . . . . .
C33 C 0.1599(6) 0.57138(13) 0.79842(12) 0.0356(7) Uani 1 1 d . . . . .
C34 C 0.0129(6) 0.53458(13) 0.83143(12) 0.0356(7) Uani 1 1 d . . . . .
H34 H -0.134496 0.512188 0.817076 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0779(6) 0.53003(13) 0.88483(13) 0.0366(7) Uani 1 1 d . . . . .
C36 C 0.2902(6) 0.56391(13) 0.90599(13) 0.0389(7) Uani 1 1 d . . . . .
H36 H 0.333151 0.561971 0.942684 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4386(6) 0.60044(13) 0.87348(13) 0.0385(7) Uani 1 1 d . . . . .
H37 H 0.584629 0.623095 0.888013 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3760(6) 0.60423(13) 0.81986(13) 0.0370(7) Uani 1 1 d . . . . .
H38 H 0.479867 0.629124 0.797832 0.044 Uiso 1 1 calc R U . . .
C39 C -0.0699(7) 0.48661(14) 0.91877(13) 0.0415(7) Uani 1 1 d . . . . .
H39A H -0.116410 0.504181 0.953197 0.050 Uiso 1 1 calc R U . . .
H39B H -0.244691 0.474548 0.901137 0.050 Uiso 1 1 calc R U . . .
N40 N 0.1096(6) 0.43629(11) 0.92728(10) 0.0387(6) Uani 1 1 d . . . . .
N41 N 0.2494(6) 0.42883(11) 0.97317(11) 0.0415(6) Uani 1 1 d . . . . .
N42 N 0.4173(6) 0.38455(12) 0.96676(10) 0.0403(6) Uani 1 1 d . . . . .
C43 C 0.3855(6) 0.36432(13) 0.91662(12) 0.0353(6) Uani 1 1 d . . . . .
C44 C 0.1889(6) 0.39705(13) 0.89120(12) 0.0379(7) Uani 1 1 d . . . . .
H44 H 0.122982 0.392991 0.855877 0.046 Uiso 1 1 calc R U . . .
C45 C -0.520(2) 0.4273(5) 0.7571(5) 0.049(3) Uani 0.3 1 d . U P D 1
H45A H -0.688455 0.417930 0.736810 0.074 Uiso 0.3 1 calc R U P D 1
H45B H -0.514958 0.468784 0.764131 0.074 Uiso 0.3 1 calc R U P D 1
H45C H -0.520756 0.406283 0.790690 0.074 Uiso 0.3 1 calc R U P D 1
O46 O -0.282(3) 0.4112(5) 0.7275(6) 0.094(3) Uani 0.3 1 d . U P D 1
C47 C -0.062(7) 0.4153(10) 0.7241(12) 0.073(4) Uani 0.2 1 d . U P E 3
H47A H -0.173261 0.380073 0.725903 0.110 Uiso 0.2 1 calc R U P E 3
H47B H -0.155017 0.446214 0.743273 0.110 Uiso 0.2 1 calc R U P E 3
H47C H 0.121066 0.408228 0.740100 0.110 Uiso 0.2 1 calc R U P E 3
O48 O -0.033(5) 0.4298(8) 0.6764(9) 0.098(4) Uani 0.2 1 d . U P E 3
C49 C 0.205(3) 0.4194(4) 0.7242(5) 0.053(3) Uani 0.3 1 d . U P D -1
H49A H 0.379031 0.421209 0.744564 0.080 Uiso 0.3 1 calc R U P D -1
H49B H 0.184231 0.454451 0.703037 0.080 Uiso 0.3 1 calc R U P D -1
H49C H 0.208065 0.385788 0.700830 0.080 Uiso 0.3 1 calc R U P D -1
O50 O 0.001(3) 0.4151(4) 0.7560(4) 0.073(3) Uani 0.3 1 d . U P D -1
C51 C 0.219(5) 0.4080(7) 0.6823(8) 0.052(4) Uani 0.2 1 d . U P F 2
H51A H 0.199772 0.432445 0.650855 0.079 Uiso 0.2 1 calc R U P F 2
H51B H 0.061522 0.414282 0.705591 0.079 Uiso 0.2 1 calc R U P F 2
H51C H 0.224847 0.367514 0.671482 0.079 Uiso 0.2 1 calc R U P F 2
O52 O 0.426(5) 0.4198(7) 0.7049(8) 0.089(4) Uani 0.2 1 d . U P F 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
N1 C2 1.341(4) . ?
N1 C6 1.343(4) . ?
C22a H22A 0.9900 . ?
C22a H22B 0.9900 . ?
C23b H23A 0.9900 . ?
C23b H23B 0.9900 . ?
C22a C24 1.504(17) . ?
C24a H24 0.9500 . ?
C24a C25 1.327(13) . ?
C25a H25 0.9500 . ?
C25a C26 1.496(16) . ?
C26a H26A 0.9900 . ?
C26a H26B 0.9900 . ?
C23b C27 1.519(11) . ?
C27b H27 0.9500 . ?
C27b C28 1.322(9) . ?
C28b H28 0.9500 . ?
C28b C29 1.491(10) . ?
C29b H29A 0.9900 . ?
C29b H29B 0.9900 . ?
C26a N30 1.426(13) . ?
C29b N30 1.505(8) . ?
C45a H45A 0.9800 . ?
C45a H45B 0.9800 . ?
C45a H45C 0.9800 . ?
C45a O46 1.43(2) . ?
C47c H47A 0.9800 . ?
C47c H47B 0.9800 . ?
C47c H47C 0.9800 . ?
C47c O48 1.26(3) . ?
O46a O50 1.540(19) . ?
C51b H51A 0.9800 . ?
C51b H51B 0.9800 . ?
C51b H51C 0.9800 . ?
C51b O52 1.18(3) . ?
C2 C3 1.398(4) . ?
C2 C43 1.468(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 C7 1.465(4) . ?
C7 N8 1.365(4) . ?
C7 C11 1.379(4) . ?
N8 N9 1.315(4) . ?
N9 N10 1.353(4) . ?
N10 C11 1.345(4) . ?
N10 C12 1.464(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.512(4) . ?
C13 C14 1.388(4) . ?
C13 C18 1.386(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.397(5) . ?
C17 C18 1.391(4) . ?
C17 C19 1.502(5) . ?
C18 H18 0.9500 . ?
C19 O20 1.227(4) . ?
C19 N21 1.339(5) . ?
N21 H21 0.8800 . ?
N21 H21A 0.8800 . ?
N21 C22 1.521(16) . ?
N21 C23 1.450(10) . ?
N30 H30 0.8800 . ?
N30 H30A 0.8800 . ?
N30 C31 1.341(4) . ?
C31 O32 1.236(4) . ?
C31 C33 1.492(5) . ?
C33 C34 1.394(4) . ?
C33 C38 1.397(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(4) . ?
C35 C36 1.394(4) . ?
C35 C39 1.509(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 N40 1.469(4) . ?
N40 N41 1.347(4) . ?
N40 C44 1.348(4) . ?
N41 N42 1.321(4) . ?
N42 C43 1.360(4) . ?
C43 C44 1.370(4) . ?
C44 H44 0.9500 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 O50 1.281(18) . ?

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
C2 N1 C6 117.4(3) . . ?
C24a C22a N21 107.0(9) . . ?
N1 C2 C3 122.9(3) . . ?
N1 C2 C43 114.7(3) . . ?
C3 C2 C43 122.4(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C25a C24a C22 128.9(9) . . ?
C24a C22a H22A 110.3 . . ?
C24a C22a H22B 110.3 . . ?
H22Aa C22a H22B 108.6 . . ?
C28b C27b C23 122.7(8) . . ?
C27b C23b H23A 108.6 . . ?
C27b C23b H23B 108.6 . . ?
H23Ab C23b H23B 107.6 . . ?
C25a C24a H24 115.5 . . ?
C22a C24a H24 115.5 . . ?
C24a C25a H25 117.3 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(3) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 C7 115.6(3) . . ?
C26a C25a H25 117.3 . . ?
C24a C25a C26 125.3(9) . . ?
C25a C26a H26A 107.3 . . ?
H26Aa C26a H26B 106.9 . . ?
C5 C6 C7 121.2(3) . . ?
C25a C26a H26B 107.3 . . ?
C23b C27b H27 118.7 . . ?
N8 C7 C6 122.3(3) . . ?
N8 C7 C11 108.0(3) . . ?
C11 C7 C6 129.7(3) . . ?
C28b C27b H27 118.7 . . ?
C27b C28b H28 117.0 . . ?
N9 N8 C7 109.1(2) . . ?
N8 N9 N10 107.2(2) . . ?
C29b C28b H28 117.0 . . ?
C27b C28b C29 126.1(6) . . ?
C28b C29b H29A 109.0 . . ?
H29Ab C29b H29B 107.8 . . ?
N9 N10 C12 119.6(2) . . ?
C11 N10 N9 110.9(2) . . ?
C11 N10 C12 129.4(3) . . ?
C28b C29b H29B 109.0 . . ?
C28b C29b N30 113.0(6) . . ?
C7 C11 H11 127.6 . . ?
N10 C11 C7 104.9(3) . . ?
N10 C11 H11 127.6 . . ?
O46a C45a H45A 109.5 . . ?
O46a C45a H45B 109.5 . . ?
N10 C12 H12A 109.7 . . ?
N10 C12 H12B 109.7 . . ?
N10 C12 C13 109.8(2) . . ?
H45Aa C45a H45B 109.5 . . ?
O46a C45a H45C 109.5 . . ?
H45Ba C45a H45C 109.5 . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C14 C13 C12 120.5(3) . . ?
C18 C13 C12 120.0(3) . . ?
H45Aa C45a H45C 109.5 . . ?
C18 C13 C14 119.4(3) . . ?
O48c C47c H47A 109.5 . . ?
O48c C47c H47B 109.5 . . ?
H47Ac C47c H47B 109.5 . . ?
H47Ac C47c H47C 109.5 . . ?
H47Bc C47c H47C 109.5 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
O48c C47c H47C 109.5 . . ?
C45a O46a O50 117.0(11) . . ?
O52b C51b H51A 109.5 . . ?
O52b C51b H51B 109.5 . . ?
H51Ab C51b H51B 109.5 . . ?
H51Ab C51b H51C 109.5 . . ?
H51Bb C51b H51C 109.5 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C19 119.0(3) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C19 121.7(3) . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
O20 C19 C17 120.2(3) . . ?
O20 C19 N21 123.3(3) . . ?
N21 C19 C17 116.5(3) . . ?
C19 N21 H21 123.1 . . ?
C19 N21 H21A 116.9 . . ?
C19 N21 C22 113.7(6) . . ?
C19 N21 C23 126.2(5) . . ?
C31 N30 C26 121.0(6) . . ?
C31 N30 C29 121.6(4) . . ?
C31 N30 H30 119.5 . . ?
C31 N30 H30A 119.2 . . ?
N30 C31 C33 117.5(3) . . ?
O32 C31 N30 122.2(3) . . ?
O32 C31 C33 120.3(3) . . ?
C34 C33 C31 117.7(3) . . ?
C34 C33 C38 119.0(3) . . ?
C38 C33 C31 123.2(3) . . ?
C33 C34 H34 119.4 . . ?
O52b C51b H51C 109.5 . . ?
C22a N21 H21 123.1 . . ?
C23b N21 H21A 116.9 . . ?
C26a N30 H30 119.5 . . ?
C29b N30 H30A 119.2 . . ?
N21 C22a H22A 110.3 . . ?
N21 C22a H22B 110.3 . . ?
N21 C23b H23A 108.6 . . ?
N21 C23b H23B 108.6 . . ?
N21 C23b C27 114.6(6) . . ?
N30 C26a C25 120.2(9) . . ?
N30 C26a H26A 107.3 . . ?
N30 C26a H26B 107.3 . . ?
N30 C29b H29A 109.0 . . ?
N30 C29b H29B 109.0 . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 119.2(3) . . ?
C34 C35 C39 120.1(3) . . ?
C36 C35 C39 120.6(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(3) . . ?
C38 C37 H37 119.7 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C35 C39 H39A 109.8 . . ?
C35 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
N40 C39 C35 109.5(2) . . ?
N40 C39 H39A 109.8 . . ?
N40 C39 H39B 109.8 . . ?
N41 N40 C39 121.1(3) . . ?
N41 N40 C44 110.7(3) . . ?
C44 N40 C39 127.6(3) . . ?
N42 N41 N40 107.2(2) . . ?
N41 N42 C43 108.7(3) . . ?
N42 C43 C2 123.6(3) . . ?
N42 C43 C44 108.5(3) . . ?
C44 C43 C2 128.0(3) . . ?
N40 C44 C43 104.9(3) . . ?
N40 C44 H44 127.5 . . ?
C43 C44 H44 127.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O50 C49 H49A 109.5 . . ?
O50 C49 H49B 109.5 . . ?
O50 C49 H49C 109.5 . . ?
C49 O50 O46 113.3(13) . . ?

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
C22a C24a C25a C26a 178.9(11) . . . . ?
C23b C27b C28b C29b -178.8(7) . . . . ?
C24a C25a C26a N30 -117.5(11) . . . . ?
C27b C28b C29b N30 6.8(9) . . . . ?
C28b C29b N30 C31 -129.8(5) . . . . ?
C25a C26a N30 C31 -109.4(10) . . . . ?
C45a O46a O50 C49 -157.6(10) . . . . ?
N1 C2 C3 C4 -1.5(5) . . . . ?
N1 C2 C43 N42 179.9(3) . . . . ?
N1 C2 C43 C44 0.0(4) . . . . ?
N1 C6 C7 N8 169.1(3) . . . . ?
N1 C6 C7 C11 -8.7(5) . . . . ?
C2 N1 C6 C5 0.7(4) . . . . ?
C2 N1 C6 C7 -178.2(3) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C43 C44 N40 -179.9(3) . . . . ?
C3 C2 C43 N42 -1.4(5) . . . . ?
C3 C2 C43 C44 178.7(3) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 N1 -1.3(5) . . . . ?
C4 C5 C6 C7 177.5(3) . . . . ?
C5 C6 C7 N8 -9.9(5) . . . . ?
C5 C6 C7 C11 172.4(3) . . . . ?
C6 N1 C2 C3 0.7(4) . . . . ?
C6 N1 C2 C43 179.4(3) . . . . ?
C6 C7 N8 N9 -177.4(3) . . . . ?
C6 C7 C11 N10 177.6(3) . . . . ?
C7 N8 N9 N10 -0.8(3) . . . . ?
N8 C7 C11 N10 -0.4(3) . . . . ?
N8 N9 N10 C11 0.5(3) . . . . ?
N8 N9 N10 C12 177.6(3) . . . . ?
N9 N10 C11 C7 0.0(3) . . . . ?
N9 N10 C12 C13 -54.0(4) . . . . ?
N10 C12 C13 C14 92.6(3) . . . . ?
N10 C12 C13 C18 -83.2(3) . . . . ?
C11 C7 N8 N9 0.8(3) . . . . ?
C11 N10 C12 C13 122.5(3) . . . . ?
C12 N10 C11 C7 -176.8(3) . . . . ?
C12 C13 C14 C15 -174.2(3) . . . . ?
C12 C13 C18 C17 174.1(3) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C18 C17 -1.8(4) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C17 C19 N21 C22a -167.6(7) . . . . ?
C17 C19 N21 C23b 170.2(6) . . . . ?
O20 C19 N21 C22a 12.4(8) . . . . ?
O20 C19 N21 C23b -9.8(8) . . . . ?
C29b N30 C31 O32 13.9(6) . . . . ?
C26a N30 C31 O32 -14.9(7) . . . . ?
C26a N30 C31 C33 165.3(6) . . . . ?
C29b N30 C31 C33 -165.9(4) . . . . ?
C15 C16 C17 C19 178.6(3) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C16 C17 C19 O20 -31.3(5) . . . . ?
C16 C17 C19 N21 148.8(3) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
C18 C17 C19 O20 146.2(4) . . . . ?
C18 C17 C19 N21 -33.8(5) . . . . ?
C19 C17 C18 C13 -177.0(3) . . . . ?
C19 N21 C23b C27b -137.0(7) . . . . ?
C19 N21 C22a C24a -157.7(7) . . . . ?
N21 C22a C24a C25a 10.1(16) . . . . ?
N21 C23b C27b C28b -119.2(8) . . . . ?
N30 C31 C33 C34 -155.3(3) . . . . ?
N30 C31 C33 C38 27.3(4) . . . . ?
C31 C33 C34 C35 -177.7(3) . . . . ?
C31 C33 C38 C37 176.5(3) . . . . ?
O32 C31 C33 C34 24.9(4) . . . . ?
O32 C31 C33 C38 -152.5(3) . . . . ?
C33 C34 C35 C36 1.4(4) . . . . ?
C33 C34 C35 C39 -175.3(3) . . . . ?
C34 C33 C38 C37 -0.9(4) . . . . ?
C34 C35 C36 C37 -1.7(4) . . . . ?
C34 C35 C39 N40 101.4(3) . . . . ?
C35 C36 C37 C38 0.8(4) . . . . ?
C35 C39 N40 N41 102.1(3) . . . . ?
C35 C39 N40 C44 -68.3(4) . . . . ?
C36 C35 C39 N40 -75.3(3) . . . . ?
C36 C37 C38 C33 0.6(4) . . . . ?
C38 C33 C34 C35 -0.1(4) . . . . ?
C39 C35 C36 C37 175.0(3) . . . . ?
C39 N40 N41 N42 -172.2(3) . . . . ?
C39 N40 C44 C43 171.3(3) . . . . ?
N40 N41 N42 C43 0.5(3) . . . . ?
N41 N40 C44 C43 0.1(4) . . . . ?
N41 N42 C43 C2 179.7(3) . . . . ?
N41 N42 C43 C44 -0.5(3) . . . . ?
N42 C43 C44 N40 0.2(3) . . . . ?
C43 C2 C3 C4 179.9(3) . . . . ?
C44 N40 N41 N42 -0.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
