# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 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_mx50_14s
_database_code_depnum_ccdc_archive 'CCDC 1860837'
loop_
_audit_author_name
_audit_author_address
'Subashani Maniam'
;Monash University
Australia
;
_audit_update_record             
;
2018-08-08 deposited with the CCDC.	2021-06-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H48 N32 O16, C38 H38 N4 O4'
_chemical_formula_sum            'C86 H86 N36 O20'
_chemical_formula_weight         1943.91

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3621(11)
_cell_length_b                   24.1237(15)
_cell_length_c                   27.1906(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.023(7)
_cell_angle_gamma                90.00
_cell_volume                     9328.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4998
_cell_measurement_theta_min      2.1046
_cell_measurement_theta_max      28.6510

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.692
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2028
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_min  0.76041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 10.3389
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16404
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1350
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             16404
_reflns_number_gt                6493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug  3 2011,13:03:54)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 After refinement of the primary molecules, electron density attributable to
 lattice solvent (CF3CO2H, H2O) was poorly defined and could not be modelled 
 successfully. Consequently, these were accounted for using PLATON/SQUEEZE 
 (see below). The modelling of the lattice moleulces was presumably hindered
 by the limited diffraction (to ca 1.0 Å) observed, despite the use of a
 visually excellent specimen. Other contributing factors may also have been 
 a partial twin component. Invetigation using PLATON/TwinRotMat suggested a 
 plausible twin law (-1 0 0 0 -1 0 0.5 0 1, 2c.cos(b)/a ~ 0.5), but this did 
 not improve the refinement significantly. 
;


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.001 0.312 -0.002 5729 2065 ' '
_platon_squeeze_details          
;
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1942P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16404
_refine_ls_number_parameters     640
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1844
_refine_ls_R_factor_gt           0.1330
_refine_ls_wR_factor_ref         0.3728
_refine_ls_wR_factor_gt          0.3416
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3051(3) 0.12836(15) 0.50156(18) 0.0910(12) Uani 1 1 d . . .
O2 O 0.6082(3) 0.15696(15) 0.47736(17) 0.0857(12) Uani 1 1 d . . .
O3 O 0.6093(3) 0.32523(15) 0.63376(14) 0.0722(10) Uani 1 1 d . . .
O4 O 0.8508(3) 0.53692(16) 0.64123(13) 0.0739(10) Uani 1 1 d . . .
O5 O 0.6882(3) 0.29219(15) 0.50679(14) 0.0739(10) Uani 1 1 d . . .
O6 O 0.9065(3) 0.49939(17) 0.52042(14) 0.0805(11) Uani 1 1 d . . .
O7 O 0.6023(3) 0.30728(13) 0.38641(14) 0.0686(9) Uani 1 1 d . . .
O8 O 0.8137(3) 0.52581(18) 0.38373(14) 0.0886(12) Uani 1 1 d . . .
O9 O 0.3755(3) 0.38439(15) 0.32784(12) 0.0679(9) Uani 1 1 d . . .
O10 O 0.5993(3) 0.59889(15) 0.31878(17) 0.0843(12) Uani 1 1 d . . .
N1 N 0.4567(3) 0.14569(15) 0.49252(15) 0.0645(11) Uani 1 1 d . . .
N2 N 0.6747(3) 0.39610(19) 0.6869(2) 0.0806(14) Uani 1 1 d . . .
N3 N 0.7638(3) 0.48095(16) 0.68874(16) 0.0597(10) Uani 1 1 d . . .
N4 N 0.7618(3) 0.35731(17) 0.63572(14) 0.0616(10) Uani 1 1 d . . .
N5 N 0.8605(3) 0.44074(19) 0.63952(17) 0.0703(12) Uani 1 1 d . . .
N6 N 0.8128(4) 0.33525(18) 0.55849(16) 0.0732(12) Uani 1 1 d . . .
N7 N 0.9113(3) 0.41543(18) 0.56251(14) 0.0611(11) Uani 1 1 d . . .
N8 N 0.8181(3) 0.32500(15) 0.47608(13) 0.0533(9) Uani 1 1 d . . .
N9 N 0.8981(3) 0.41415(18) 0.47995(15) 0.0648(11) Uani 1 1 d . . .
N10 N 0.7531(3) 0.34082(16) 0.39165(15) 0.0590(10) Uani 1 1 d . . .
N11 N 0.8307(3) 0.42921(19) 0.39525(15) 0.0685(12) Uani 1 1 d . . .
N12 N 0.6402(3) 0.37620(17) 0.33394(15) 0.0634(11) Uani 1 1 d . . .
N13 N 0.7305(3) 0.46193(17) 0.33035(14) 0.0644(11) Uani 1 1 d . . .
N14 N 0.5026(3) 0.42336(16) 0.29693(17) 0.0637(11) Uani 1 1 d . . .
N15 N 0.5923(3) 0.50839(17) 0.29170(16) 0.0657(11) Uani 1 1 d . . .
N16 N 0.3677(3) 0.46934(17) 0.28797(16) 0.0626(11) Uani 1 1 d . . .
N17 N 0.4581(3) 0.55428(17) 0.28602(18) 0.0675(12) Uani 1 1 d . . .
N21 N 0.4891(3) 0.31897(16) 0.47014(16) 0.0639(11) Uani 1 1 d . . .
H21 H 0.5504 0.3135 0.4639 0.077 Uiso 1 1 calc R . .
C1 C 0.3852(4) 0.1088(2) 0.5006(2) 0.0651(14) Uani 1 1 d . . .
C2 C 0.5471(3) 0.12601(19) 0.4871(2) 0.0631(13) Uani 1 1 d . . .
C3 C 0.5642(4) 0.06433(18) 0.4898(2) 0.0617(13) Uani 1 1 d . . .
C4 C 0.4931(3) 0.02859(18) 0.49782(17) 0.0510(11) Uani 1 1 d . . .
C5 C 0.4016(4) 0.0499(2) 0.5039(2) 0.0717(15) Uani 1 1 d . . .
C6 C 0.3327(4) 0.0136(3) 0.5096(3) 0.0909(19) Uani 1 1 d . . .
H6 H 0.2707 0.0270 0.5105 0.109 Uiso 1 1 calc R . .
C7 C 0.6494(4) 0.0437(2) 0.4857(3) 0.0823(18) Uani 1 1 d . . .
H7 H 0.6984 0.0681 0.4795 0.099 Uiso 1 1 calc R . .
C8 C 0.4372(3) 0.20485(19) 0.49033(19) 0.0586(12) Uani 1 1 d . . .
H8 H 0.3710 0.2095 0.4972 0.070 Uiso 1 1 calc R . .
C9 C 0.4395(5) 0.2263(2) 0.43515(18) 0.0684(14) Uani 1 1 d . . .
H9A H 0.5020 0.2187 0.4252 0.082 Uiso 1 1 calc R . .
H9B H 0.3916 0.2064 0.4120 0.082 Uiso 1 1 calc R . .
C10 C 0.4208(4) 0.28546(19) 0.4324(2) 0.0717(15) Uani 1 1 d . . .
H10A H 0.3555 0.2922 0.4387 0.086 Uiso 1 1 calc R . .
H10B H 0.4261 0.2987 0.3984 0.086 Uiso 1 1 calc R . .
C12 C 0.4800(4) 0.29922(18) 0.52279(18) 0.0584(12) Uani 1 1 d . . .
H12A H 0.5263 0.3191 0.5469 0.070 Uiso 1 1 calc R . .
H12B H 0.4163 0.3081 0.5305 0.070 Uiso 1 1 calc R . .
C13 C 0.4967(4) 0.23771(19) 0.5279(2) 0.0682(14) Uani 1 1 d . . .
H13A H 0.5635 0.2299 0.5253 0.082 Uiso 1 1 calc R . .
H13B H 0.4847 0.2259 0.5613 0.082 Uiso 1 1 calc R . .
C14 C 0.4639(4) 0.38056(17) 0.4640(2) 0.0607(13) Uani 1 1 d . . .
H14A H 0.4569 0.3906 0.4283 0.073 Uiso 1 1 calc R . .
H14B H 0.4030 0.3875 0.4760 0.073 Uiso 1 1 calc R . .
C15 C 0.5394(3) 0.41647(19) 0.4928(2) 0.0625(13) Uani 1 1 d . . .
C16 C 0.5272(5) 0.4323(2) 0.5409(3) 0.090(2) Uani 1 1 d . . .
H16 H 0.4762 0.4199 0.5568 0.107 Uiso 1 1 calc R . .
C17 C 0.6008(6) 0.4701(3) 0.5647(2) 0.092(2) Uani 1 1 d . . .
H17 H 0.5979 0.4833 0.5973 0.110 Uiso 1 1 calc R . .
C18 C 0.6764(5) 0.4871(2) 0.5391(3) 0.094(2) Uani 1 1 d . . .
H18 H 0.7259 0.5089 0.5560 0.113 Uiso 1 1 calc R . .
C19 C 0.6788(4) 0.4725(2) 0.4909(3) 0.0721(15) Uani 1 1 d . . .
H19 H 0.7281 0.4862 0.4744 0.087 Uiso 1 1 calc R . .
C20 C 0.6127(5) 0.4392(2) 0.4660(3) 0.0856(18) Uani 1 1 d . . .
H20 H 0.6137 0.4306 0.4320 0.103 Uiso 1 1 calc R . .
C21 C 0.6014(4) 0.3963(2) 0.7188(2) 0.0721(15) Uani 1 1 d . . .
H21A H 0.6313 0.3931 0.7538 0.086 Uiso 1 1 calc R . .
H21B H 0.5611 0.3633 0.7111 0.086 Uiso 1 1 calc R . .
C22 C 0.7327(4) 0.5230(2) 0.71853(19) 0.0635(13) Uani 1 1 d . . .
H22A H 0.7626 0.5584 0.7110 0.076 Uiso 1 1 calc R . .
H22B H 0.7543 0.5141 0.7538 0.076 Uiso 1 1 calc R . .
C23 C 0.6714(4) 0.3577(2) 0.6500(2) 0.0627(13) Uani 1 1 d . . .
C24 C 0.7602(4) 0.4232(2) 0.69999(19) 0.0670(14) Uani 1 1 d . . .
H24 H 0.7847 0.4165 0.7358 0.080 Uiso 1 1 calc R . .
C25 C 0.8252(4) 0.3957(2) 0.66612(19) 0.0603(13) Uani 1 1 d . . .
H25 H 0.8778 0.3752 0.6863 0.072 Uiso 1 1 calc R . .
C26 C 0.8256(4) 0.4919(2) 0.65591(19) 0.0615(13) Uani 1 1 d . . .
C27 C 0.7926(4) 0.3135(2) 0.60553(19) 0.0737(15) Uani 1 1 d . . .
H27A H 0.7429 0.2849 0.5995 0.088 Uiso 1 1 calc R . .
H27B H 0.8497 0.2959 0.6234 0.088 Uiso 1 1 calc R . .
C28 C 0.9345(4) 0.4387(2) 0.61161(19) 0.0658(14) Uani 1 1 d . . .
H28A H 0.9860 0.4165 0.6300 0.079 Uiso 1 1 calc R . .
H28B H 0.9586 0.4768 0.6084 0.079 Uiso 1 1 calc R . .
C29 C 0.9037(3) 0.3595(2) 0.55084(19) 0.0638(13) Uani 1 1 d . . .
H29 H 0.9577 0.3378 0.5685 0.077 Uiso 1 1 calc R . .
C30 C 0.7637(4) 0.3160(2) 0.5148(2) 0.0678(14) Uani 1 1 d . . .
C31 C 0.9019(4) 0.3575(2) 0.4943(2) 0.0684(14) Uani 1 1 d . . .
H31 H 0.9599 0.3393 0.4854 0.082 Uiso 1 1 calc R . .
C32 C 0.9083(4) 0.4490(2) 0.5213(2) 0.0645(13) Uani 1 1 d . . .
C33 C 0.7979(4) 0.3033(2) 0.42799(18) 0.0617(13) Uani 1 1 d . . .
H33A H 0.7570 0.2704 0.4291 0.074 Uiso 1 1 calc R . .
H33B H 0.8574 0.2906 0.4172 0.074 Uiso 1 1 calc R . .
C34 C 0.9162(4) 0.4321(2) 0.43293(19) 0.0725(15) Uani 1 1 d . . .
H34A H 0.9661 0.4087 0.4220 0.087 Uiso 1 1 calc R . .
H34B H 0.9393 0.4708 0.4355 0.087 Uiso 1 1 calc R . .
C35 C 0.8036(4) 0.3810(2) 0.36700(19) 0.0637(13) Uani 1 1 d . . .
H35 H 0.8586 0.3637 0.3540 0.076 Uiso 1 1 calc R . .
C36 C 0.6576(4) 0.3388(2) 0.3754(2) 0.0731(15) Uani 1 1 d . . .
C37 C 0.7308(3) 0.4016(2) 0.32482(17) 0.0574(12) Uani 1 1 d . . .
H37 H 0.7475 0.3904 0.2917 0.069 Uiso 1 1 calc R . .
C38 C 0.7955(4) 0.4752(2) 0.3721(2) 0.0671(14) Uani 1 1 d . . .
C39 C 0.5586(4) 0.3711(2) 0.2995(2) 0.0678(14) Uani 1 1 d . . .
H39A H 0.5200 0.3401 0.3094 0.081 Uiso 1 1 calc R . .
H39B H 0.5758 0.3626 0.2664 0.081 Uiso 1 1 calc R . .
C40 C 0.6892(3) 0.5023(2) 0.2946(2) 0.0708(15) Uani 1 1 d . . .
H40A H 0.7192 0.5387 0.3030 0.085 Uiso 1 1 calc R . .
H40B H 0.7041 0.4916 0.2614 0.085 Uiso 1 1 calc R . .
C41 C 0.5196(4) 0.4710(2) 0.2664(2) 0.0640(13) Uani 1 1 d . . .
H41 H 0.5345 0.4593 0.2331 0.077 Uiso 1 1 calc R . .
C42 C 0.4116(4) 0.4242(2) 0.3059(2) 0.0669(14) Uani 1 1 d . . .
C43 C 0.4275(4) 0.5040(3) 0.2620(2) 0.0754(15) Uani 1 1 d . . .
H43 H 0.4000 0.5101 0.2265 0.091 Uiso 1 1 calc R . .
C44 C 0.5509(4) 0.5573(2) 0.3006(2) 0.0648(13) Uani 1 1 d . . .


_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 1.247(6) . ?
O2 C2 1.209(5) . ?
O3 C23 1.222(6) . ?
O4 C26 1.229(6) . ?
O5 C30 1.220(6) . ?
O6 C32 1.216(6) . ?
O7 C36 1.168(6) . ?
O8 C38 1.279(6) . ?
O9 C42 1.278(6) . ?
O10 C44 1.279(6) . ?
N1 C1 1.398(6) . ?
N1 C2 1.410(6) . ?
N1 C8 1.454(6) . ?
N2 C23 1.362(7) . ?
N2 C24 1.394(7) . ?
N2 C21 1.454(7) . ?
N3 C26 1.369(7) . ?
N3 C22 1.409(6) . ?
N3 C24 1.428(7) . ?
N4 C23 1.406(7) . ?
N4 C27 1.444(7) . ?
N4 C25 1.471(6) . ?
N5 C28 1.391(7) . ?
N5 C26 1.426(7) . ?
N5 C25 1.435(6) . ?
N6 C30 1.374(7) . ?
N6 C27 1.448(7) . ?
N6 C29 1.472(7) . ?
N7 C32 1.379(7) . ?
N7 C29 1.387(7) . ?
N7 C28 1.443(6) . ?
N8 C33 1.401(6) . ?
N8 C30 1.413(6) . ?
N8 C31 1.463(6) . ?
N9 C32 1.395(7) . ?
N9 C34 1.408(7) . ?
N9 C31 1.420(7) . ?
N10 C36 1.382(7) . ?
N10 C33 1.425(6) . ?
N10 C35 1.432(6) . ?
N11 C38 1.340(7) . ?
N11 C35 1.418(6) . ?
N11 C34 1.487(7) . ?
N12 C39 1.400(6) . ?
N12 C36 1.439(7) . ?
N12 C37 1.489(6) . ?
N13 C38 1.402(7) . ?
N13 C40 1.443(7) . ?
N13 C37 1.464(7) . ?
N14 C42 1.362(7) . ?
N14 C41 1.458(7) . ?
N14 C39 1.492(7) . ?
N15 C44 1.358(7) . ?
N15 C40 1.391(6) . ?
N15 C41 1.475(7) . ?
N16 C42 1.317(7) . ?
N16 C22 1.440(7) 3_666 ?
N16 C43 1.451(7) . ?
N17 C44 1.339(7) . ?
N17 C43 1.419(7) . ?
N17 C21 1.462(7) 3_666 ?
N21 C12 1.532(6) . ?
N21 C14 1.533(6) . ?
N21 C10 1.545(7) . ?
N21 H21 0.9300 . ?
C1 C5 1.443(7) . ?
C2 C3 1.508(7) . ?
C3 C7 1.340(7) . ?
C3 C4 1.377(6) . ?
C4 C4 1.396(9) 3_656 ?
C4 C5 1.442(8) . ?
C5 C6 1.345(7) . ?
C6 C7 1.410(8) 3_656 ?
C6 H6 0.9500 . ?
C7 C6 1.410(8) 3_656 ?
C7 H7 0.9500 . ?
C8 C13 1.469(7) . ?
C8 C9 1.592(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.452(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.506(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.517(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.398(9) . ?
C15 C20 1.467(9) . ?
C16 C17 1.474(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.429(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.361(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.353(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 N17 1.462(7) 3_666 ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N16 1.440(7) 3_666 ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C24 C25 1.549(7) . ?
C24 H24 1.0000 . ?
C25 H25 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.536(8) . ?
C29 H29 1.0000 . ?
C31 H31 1.0000 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.524(7) . ?
C35 H35 1.0000 . ?
C37 H37 1.0000 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C43 1.533(7) . ?
C41 H41 1.0000 . ?
C43 H43 1.0000 . ?

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
C1 N1 C2 120.6(4) . . ?
C1 N1 C8 119.3(4) . . ?
C2 N1 C8 120.1(4) . . ?
C23 N2 C24 116.5(4) . . ?
C23 N2 C21 119.2(5) . . ?
C24 N2 C21 122.1(5) . . ?
C26 N3 C22 121.5(4) . . ?
C26 N3 C24 111.9(4) . . ?
C22 N3 C24 123.7(4) . . ?
C23 N4 C27 122.0(5) . . ?
C23 N4 C25 111.4(4) . . ?
C27 N4 C25 124.4(4) . . ?
C28 N5 C26 122.0(5) . . ?
C28 N5 C25 126.7(5) . . ?
C26 N5 C25 109.4(4) . . ?
C30 N6 C27 119.9(5) . . ?
C30 N6 C29 111.7(4) . . ?
C27 N6 C29 124.0(5) . . ?
C32 N7 C29 113.1(4) . . ?
C32 N7 C28 120.1(4) . . ?
C29 N7 C28 126.2(4) . . ?
C33 N8 C30 125.1(4) . . ?
C33 N8 C31 124.7(4) . . ?
C30 N8 C31 110.2(4) . . ?
C32 N9 C34 122.3(4) . . ?
C32 N9 C31 111.3(4) . . ?
C34 N9 C31 122.7(5) . . ?
C36 N10 C33 122.1(4) . . ?
C36 N10 C35 114.8(4) . . ?
C33 N10 C35 123.0(4) . . ?
C38 N11 C35 111.6(4) . . ?
C38 N11 C34 120.4(4) . . ?
C35 N11 C34 123.3(5) . . ?
C39 N12 C36 120.4(4) . . ?
C39 N12 C37 126.5(4) . . ?
C36 N12 C37 109.2(4) . . ?
C38 N13 C40 123.7(4) . . ?
C38 N13 C37 107.4(4) . . ?
C40 N13 C37 127.5(4) . . ?
C42 N14 C41 109.3(4) . . ?
C42 N14 C39 121.9(4) . . ?
C41 N14 C39 124.1(4) . . ?
C44 N15 C40 122.8(5) . . ?
C44 N15 C41 108.4(4) . . ?
C40 N15 C41 126.8(5) . . ?
C42 N16 C22 124.8(4) . 3_666 ?
C42 N16 C43 111.8(4) . . ?
C22 N16 C43 121.1(4) 3_666 . ?
C44 N17 C43 114.5(5) . . ?
C44 N17 C21 121.8(4) . 3_666 ?
C43 N17 C21 121.1(5) . 3_666 ?
C12 N21 C14 110.8(4) . . ?
C12 N21 C10 109.2(4) . . ?
C14 N21 C10 108.4(3) . . ?
C12 N21 H21 109.5 . . ?
C14 N21 H21 109.5 . . ?
C10 N21 H21 109.5 . . ?
O1 C1 N1 117.5(4) . . ?
O1 C1 C5 120.9(5) . . ?
N1 C1 C5 121.4(5) . . ?
O2 C2 N1 121.5(4) . . ?
O2 C2 C3 120.1(5) . . ?
N1 C2 C3 118.3(4) . . ?
C7 C3 C4 119.2(4) . . ?
C7 C3 C2 120.4(4) . . ?
C4 C3 C2 120.4(5) . . ?
C3 C4 C4 122.2(6) . 3_656 ?
C3 C4 C5 120.2(4) . . ?
C4 C4 C5 117.5(5) 3_656 . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 C1 122.1(6) . . ?
C4 C5 C1 119.1(4) . . ?
C5 C6 C7 121.3(6) . 3_656 ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 3_656 . ?
C3 C7 C6 120.9(5) . 3_656 ?
C3 C7 H7 119.5 . . ?
C6 C7 H7 119.5 3_656 . ?
N1 C8 C13 114.3(4) . . ?
N1 C8 C9 109.2(4) . . ?
C13 C8 C9 113.1(4) . . ?
N1 C8 H8 106.6 . . ?
C13 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
C10 C9 C8 109.9(4) . . ?
C10 C9 H9A 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C10 C9 H9B 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C9 C10 N21 112.6(4) . . ?
C9 C10 H10A 109.1 . . ?
N21 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
N21 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C13 C12 N21 111.1(4) . . ?
C13 C12 H12A 109.4 . . ?
N21 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N21 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C8 C13 C12 113.4(4) . . ?
C8 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C8 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C15 C14 N21 110.8(4) . . ?
C15 C14 H14A 109.5 . . ?
N21 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
N21 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C20 123.7(5) . . ?
C16 C15 C14 117.8(5) . . ?
C20 C15 C14 117.9(5) . . ?
C15 C16 C17 113.8(7) . . ?
C15 C16 H16 123.1 . . ?
C17 C16 H16 123.1 . . ?
C18 C17 C16 120.7(6) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 121.1(6) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 121.7(6) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C15 118.4(6) . . ?
C19 C20 H20 120.8 . . ?
C15 C20 H20 120.8 . . ?
N2 C21 N17 114.3(4) . 3_666 ?
N2 C21 H21A 108.7 . . ?
N17 C21 H21A 108.7 3_666 . ?
N2 C21 H21B 108.7 . . ?
N17 C21 H21B 108.7 3_666 . ?
H21A C21 H21B 107.6 . . ?
N3 C22 N16 114.5(4) . 3_666 ?
N3 C22 H22A 108.6 . . ?
N16 C22 H22A 108.6 3_666 . ?
N3 C22 H22B 108.6 . . ?
N16 C22 H22B 108.6 3_666 . ?
H22A C22 H22B 107.6 . . ?
O3 C23 N2 130.6(5) . . ?
O3 C23 N4 123.5(5) . . ?
N2 C23 N4 105.6(5) . . ?
N2 C24 N3 117.4(5) . . ?
N2 C24 C25 103.3(4) . . ?
N3 C24 C25 104.3(4) . . ?
N2 C24 H24 110.4 . . ?
N3 C24 H24 110.4 . . ?
C25 C24 H24 110.4 . . ?
N5 C25 N4 115.3(4) . . ?
N5 C25 C24 105.1(4) . . ?
N4 C25 C24 103.1(4) . . ?
N5 C25 H25 111.0 . . ?
N4 C25 H25 111.0 . . ?
C24 C25 H25 111.0 . . ?
O4 C26 N3 128.9(5) . . ?
O4 C26 N5 122.1(5) . . ?
N3 C26 N5 109.0(4) . . ?
N4 C27 N6 110.6(5) . . ?
N4 C27 H27A 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
N5 C28 N7 115.0(4) . . ?
N5 C28 H28A 108.5 . . ?
N7 C28 H28A 108.5 . . ?
N5 C28 H28B 108.5 . . ?
N7 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
N7 C29 N6 113.4(4) . . ?
N7 C29 C31 104.5(4) . . ?
N6 C29 C31 103.7(4) . . ?
N7 C29 H29 111.6 . . ?
N6 C29 H29 111.6 . . ?
C31 C29 H29 111.6 . . ?
O5 C30 N6 130.5(5) . . ?
O5 C30 N8 120.6(5) . . ?
N6 C30 N8 108.8(4) . . ?
N9 C31 N8 115.1(4) . . ?
N9 C31 C29 103.8(4) . . ?
N8 C31 C29 104.7(4) . . ?
N9 C31 H31 110.9 . . ?
N8 C31 H31 110.9 . . ?
C29 C31 H31 110.9 . . ?
O6 C32 N7 126.9(5) . . ?
O6 C32 N9 126.0(5) . . ?
N7 C32 N9 106.8(4) . . ?
N8 C33 N10 115.2(4) . . ?
N8 C33 H33A 108.5 . . ?
N10 C33 H33A 108.5 . . ?
N8 C33 H33B 108.5 . . ?
N10 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
N9 C34 N11 111.9(4) . . ?
N9 C34 H34A 109.2 . . ?
N11 C34 H34A 109.2 . . ?
N9 C34 H34B 109.2 . . ?
N11 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N11 C35 N10 114.8(4) . . ?
N11 C35 C37 104.3(4) . . ?
N10 C35 C37 103.5(4) . . ?
N11 C35 H35 111.2 . . ?
N10 C35 H35 111.2 . . ?
C37 C35 H35 111.2 . . ?
O7 C36 N10 128.4(5) . . ?
O7 C36 N12 124.0(5) . . ?
N10 C36 N12 106.5(5) . . ?
N13 C37 N12 112.1(4) . . ?
N13 C37 C35 105.0(4) . . ?
N12 C37 C35 105.3(4) . . ?
N13 C37 H37 111.4 . . ?
N12 C37 H37 111.4 . . ?
C35 C37 H37 111.4 . . ?
O8 C38 N11 128.5(5) . . ?
O8 C38 N13 120.6(5) . . ?
N11 C38 N13 110.8(4) . . ?
N12 C39 N14 110.7(4) . . ?
N12 C39 H39A 109.5 . . ?
N14 C39 H39A 109.5 . . ?
N12 C39 H39B 109.5 . . ?
N14 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N15 C40 N13 115.0(4) . . ?
N15 C40 H40A 108.5 . . ?
N13 C40 H40A 108.5 . . ?
N15 C40 H40B 108.5 . . ?
N13 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
N14 C41 N15 112.4(4) . . ?
N14 C41 C43 104.0(4) . . ?
N15 C41 C43 105.5(4) . . ?
N14 C41 H41 111.5 . . ?
N15 C41 H41 111.5 . . ?
C43 C41 H41 111.5 . . ?
O9 C42 N16 126.1(5) . . ?
O9 C42 N14 122.3(5) . . ?
N16 C42 N14 111.5(5) . . ?
N17 C43 N16 115.7(5) . . ?
N17 C43 C41 101.5(4) . . ?
N16 C43 C41 103.0(4) . . ?
N17 C43 H43 111.9 . . ?
N16 C43 H43 111.9 . . ?
C41 C43 H43 111.9 . . ?
O10 C44 N17 128.5(5) . . ?
O10 C44 N15 121.5(5) . . ?
N17 C44 N15 110.0(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N21 H21 O5 0.93 2.21 2.965(5) 137.4 .
N21 H21 O7 0.93 2.33 2.990(6) 127.2 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.082
