# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2182171'
loop_
_audit_author_name
_audit_author_address
'Xue Zhang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2022-06-27 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_audit_creation_date             2022-01-13
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H41 N3 O6, 2[H2O]'
_chemical_formula_sum            'C50 H41 N3 O6'
_chemical_formula_weight         779.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.7004(18)
_cell_length_b                   23.323(2)
_cell_length_c                   19.0014(15)
_cell_angle_alpha                90
_cell_angle_beta                 112.623(3)
_cell_angle_gamma                90
_cell_volume                     8059.0(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.556
_cell_measurement_theta_min      2.531
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1451 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.8848.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3280
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0973
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4416
_reflns_number_total             9242
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00086(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9242
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1723
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.013
_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)+(0.0750P)²+7.0374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.2031
_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
2. Rigid bond restraints
 O6, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C47, C48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21),
 C22(H22), C26(H26), C27(H27), C28(H28), C39(H39), C40(H40), C42(H42), C45(H45),
  C46(H46), C47(H47), C49(H49), N2(H2)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C43(H43A,H43B,
 H43C), C50(H50A,H50B,H50C)
;
_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
C1 C 0.7462(3) 0.6509(2) 0.6757(3) 0.0822(15) Uani 1 1 d . . . . .
H1A H 0.718483 0.633977 0.627029 0.123 Uiso 1 1 calc R U . . .
H1B H 0.746623 0.691819 0.670510 0.123 Uiso 1 1 calc R U . . .
H1C H 0.724037 0.641083 0.711112 0.123 Uiso 1 1 calc R U . . .
C2 C 0.8249(2) 0.62833(15) 0.7052(2) 0.0552(11) Uani 1 1 d . . . . .
H2A H 0.848090 0.640310 0.670831 0.066 Uiso 1 1 calc R U . . .
H2B H 0.852501 0.644968 0.754820 0.066 Uiso 1 1 calc R U . . .
C3 C 0.82808(19) 0.56342(15) 0.7118(2) 0.0448(9) Uani 1 1 d . . . . .
H3A H 0.804060 0.551463 0.745391 0.054 Uiso 1 1 calc R U . . .
H3B H 0.801193 0.546847 0.661981 0.054 Uiso 1 1 calc R U . . .
C4 C 0.90612(19) 0.54062(14) 0.7424(2) 0.0413(9) Uani 1 1 d . . . . .
H4A H 0.931820 0.555410 0.711742 0.050 Uiso 1 1 calc R U . . .
H4B H 0.931750 0.553911 0.794296 0.050 Uiso 1 1 calc R U . . .
C5 C 0.89766(17) 0.44802(14) 0.80012(19) 0.0356(8) Uani 1 1 d . . . . .
C6 C 0.91442(17) 0.45112(15) 0.67788(19) 0.0358(8) Uani 1 1 d . . . . .
C7 C 0.88893(17) 0.38557(14) 0.79311(17) 0.0314(7) Uani 1 1 d . . . . .
C51 C 0.90705(16) 0.38828(14) 0.67240(17) 0.0320(8) Uani 1 1 d . . . . .
C9 C 0.87793(17) 0.35503(14) 0.84957(18) 0.0367(8) Uani 1 1 d . . . . .
H9 H 0.877081 0.373995 0.892278 0.044 Uiso 1 1 calc R U . . .
C10 C 0.89163(16) 0.35754(13) 0.72851(18) 0.0316(7) Uani 1 1 d . . . . .
C11 C 0.91230(17) 0.35987(14) 0.61112(18) 0.0358(8) Uani 1 1 d . . . . .
H11 H 0.924318 0.380110 0.575338 0.043 Uiso 1 1 calc R U . . .
C12 C 0.89968(17) 0.30079(14) 0.60236(18) 0.0355(8) Uani 1 1 d . . . . .
H12 H 0.904341 0.281847 0.561385 0.043 Uiso 1 1 calc R U . . .
C13 C 0.88042(17) 0.27056(13) 0.65404(17) 0.0314(7) Uani 1 1 d . . . . .
C14 C 0.87927(16) 0.29733(13) 0.72044(17) 0.0296(7) Uani 1 1 d . . . . .
C15 C 0.86700(17) 0.26771(14) 0.77968(18) 0.0340(8) Uani 1 1 d . . . . .
H15 H 0.858074 0.228457 0.775171 0.041 Uiso 1 1 calc R U . . .
C16 C 0.86804(18) 0.29579(14) 0.84337(18) 0.0362(8) Uani 1 1 d . . . . .
H16 H 0.862120 0.275281 0.882597 0.043 Uiso 1 1 calc R U . . .
C17 C 0.6589(2) 0.48389(15) 0.5697(2) 0.0572(11) Uani 1 1 d . . . . .
H17A H 0.619959 0.467444 0.526632 0.086 Uiso 1 1 calc R U . . .
H17B H 0.701990 0.488096 0.558236 0.086 Uiso 1 1 calc R U . . .
H17C H 0.643821 0.520802 0.580821 0.086 Uiso 1 1 calc R U . . .
C18 C 0.68760(18) 0.39087(14) 0.62420(19) 0.0369(8) Uani 1 1 d . . . . .
C19 C 0.70368(18) 0.36940(14) 0.56479(18) 0.0356(8) Uani 1 1 d . . . . .
H19 H 0.705617 0.393670 0.526772 0.043 Uiso 1 1 calc R U . . .
C20 C 0.6850(2) 0.35403(15) 0.6802(2) 0.0450(9) Uani 1 1 d . . . . .
H20 H 0.674902 0.368418 0.720785 0.054 Uiso 1 1 calc R U . . .
C21 C 0.71697(17) 0.31110(14) 0.56242(18) 0.0329(8) Uani 1 1 d . . . . .
H21 H 0.727997 0.296815 0.522358 0.039 Uiso 1 1 calc R U . . .
C22 C 0.69736(18) 0.29650(15) 0.67635(19) 0.0388(8) Uani 1 1 d . . . . .
H22 H 0.694267 0.272306 0.713906 0.047 Uiso 1 1 calc R U . . .
C23 C 0.71432(16) 0.27350(13) 0.61785(17) 0.0312(7) Uani 1 1 d . . . . .
C24 C 0.4466(2) 0.32404(16) 0.5303(2) 0.0562(11) Uani 1 1 d . . . . .
H24A H 0.467683 0.325065 0.492377 0.084 Uiso 1 1 calc R U . . .
H24B H 0.483364 0.334254 0.578969 0.084 Uiso 1 1 calc R U . . .
H24C H 0.406538 0.350761 0.516856 0.084 Uiso 1 1 calc R U . . .
C25 C 0.47039(18) 0.22346(15) 0.54996(18) 0.0373(8) Uani 1 1 d . . . . .
C26 C 0.54445(17) 0.23100(14) 0.56734(18) 0.0361(8) Uani 1 1 d . . . . .
H26 H 0.564213 0.267492 0.569590 0.043 Uiso 1 1 calc R U . . .
C27 C 0.44039(19) 0.16899(15) 0.54765(19) 0.0415(9) Uani 1 1 d . . . . .
H27 H 0.390607 0.165474 0.538165 0.050 Uiso 1 1 calc R U . . .
C28 C 0.48293(18) 0.12023(15) 0.55914(18) 0.0384(8) Uani 1 1 d . . . . .
H28 H 0.462569 0.083947 0.556685 0.046 Uiso 1 1 calc R U . . .
C29 C 0.55735(17) 0.12730(14) 0.57453(18) 0.0337(8) Uani 1 1 d . . . . .
C30 C 0.58944(17) 0.18187(14) 0.58162(17) 0.0316(7) Uani 1 1 d . . . . .
C31 C 0.66740(17) 0.17280(13) 0.59998(17) 0.0312(7) Uani 1 1 d . . . . .
C32 C 0.72672(17) 0.21086(13) 0.61556(17) 0.0306(7) Uani 1 1 d . . . . .
C33 C 0.79452(17) 0.18507(13) 0.62891(17) 0.0303(7) Uani 1 1 d . . . . .
C34 C 0.80356(17) 0.12493(13) 0.62583(17) 0.0313(7) Uani 1 1 d . . . . .
C35 C 0.67741(17) 0.11270(14) 0.60033(17) 0.0331(8) Uani 1 1 d . . . . .
C36 C 0.74463(17) 0.08673(13) 0.61175(17) 0.0302(7) Uani 1 1 d . . . . .
C37 C 0.87975(17) 0.11524(13) 0.63501(17) 0.0308(7) Uani 1 1 d . . . . .
C38 C 0.91305(18) 0.16883(14) 0.64346(18) 0.0347(8) Uani 1 1 d . . . . .
C39 C 0.98601(18) 0.17559(15) 0.65319(19) 0.0403(9) Uani 1 1 d . . . . .
H39 H 1.007257 0.211774 0.658575 0.048 Uiso 1 1 calc R U . . .
C40 C 1.02595(18) 0.12681(15) 0.6546(2) 0.0437(9) Uani 1 1 d . . . . .
H40 H 1.075098 0.130105 0.661317 0.052 Uiso 1 1 calc R U . . .
C41 C 0.99414(19) 0.07287(15) 0.6462(2) 0.0404(9) Uani 1 1 d . . . . .
C42 C 0.92172(17) 0.06632(15) 0.63643(18) 0.0361(8) Uani 1 1 d . . . . .
H42 H 0.900834 0.029993 0.630830 0.043 Uiso 1 1 calc R U . . .
C43 C 1.0109(2) -0.02785(16) 0.6409(3) 0.0665(12) Uani 1 1 d . . . . .
H43A H 0.972320 -0.031680 0.591364 0.100 Uiso 1 1 calc R U . . .
H43B H 0.991267 -0.034295 0.679342 0.100 Uiso 1 1 calc R U . . .
H43C H 1.048697 -0.055506 0.646496 0.100 Uiso 1 1 calc R U . . .
C44 C 0.74952(18) 0.02420(14) 0.60104(19) 0.0346(8) Uani 1 1 d . . . . .
C45 C 0.70623(19) 0.00023(15) 0.5302(2) 0.0435(9) Uani 1 1 d . . . . .
H45 H 0.674019 0.023993 0.492926 0.052 Uiso 1 1 calc R U . . .
C46 C 0.7954(2) -0.01208(15) 0.6559(2) 0.0472(10) Uani 1 1 d . . . . .
H46 H 0.823392 0.001824 0.704316 0.057 Uiso 1 1 calc R U . . .
C47 C 0.7998(2) -0.07131(16) 0.6382(2) 0.0530(11) Uani 1 1 d . U . . .
H47 H 0.831925 -0.096083 0.674012 0.064 Uiso 1 1 calc R U . . .
C48 C 0.7551(2) -0.09069(16) 0.5665(3) 0.0504(10) Uani 1 1 d . U . . .
C49 C 0.7092(2) -0.05609(17) 0.5135(2) 0.0533(10) Uani 1 1 d . . . . .
H49 H 0.679793 -0.070355 0.465746 0.064 Uiso 1 1 calc R U . . .
C50 C 0.7957(3) -0.1863(2) 0.5991(3) 0.0841(16) Uani 1 1 d . . . . .
H50A H 0.793283 -0.223649 0.577153 0.126 Uiso 1 1 calc R U . . .
H50B H 0.776723 -0.187992 0.638667 0.126 Uiso 1 1 calc R U . . .
H50C H 0.845919 -0.173583 0.620343 0.126 Uiso 1 1 calc R U . . .
N1 N 0.90707(14) 0.47769(11) 0.74104(15) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.61040(14) 0.08608(11) 0.58460(15) 0.0365(7) Uani 1 1 d . . . . .
H2 H 0.603030 0.049657 0.581598 0.044 Uiso 1 1 calc R U . . .
N3 N 0.86231(14) 0.21160(11) 0.64121(15) 0.0331(6) Uani 1 1 d . . . . .
O1 O 0.67479(14) 0.44748(10) 0.63379(14) 0.0485(7) Uani 1 1 d . . . . .
O2 O 0.42034(13) 0.26790(10) 0.53417(14) 0.0488(7) Uani 1 1 d . . . . .
O3 O 0.92529(13) 0.48017(10) 0.62963(13) 0.0447(6) Uani 1 1 d . . . . .
O7 O 0.89581(13) 0.47419(10) 0.85549(13) 0.0463(6) Uani 1 1 d . . . . .
O5 O 1.04087(13) 0.02802(10) 0.64915(16) 0.0560(7) Uani 1 1 d . . . . .
O6 O 0.75521(16) -0.14911(13) 0.54467(17) 0.0696(8) Uani 1 1 d . 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.526(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.519(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.516(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 N1 1.468(4) . ?
C5 C7 1.467(4) . ?
C5 N1 1.391(4) . ?
C5 O7 1.229(4) . ?
C6 C51 1.473(5) . ?
C6 N1 1.407(4) . ?
C6 O3 1.223(4) . ?
C7 C9 1.373(4) . ?
C7 C10 1.410(4) . ?
C51 C10 1.411(4) . ?
C51 C11 1.378(4) . ?
C9 H9 0.9300 . ?
C9 C16 1.394(4) . ?
C10 C14 1.423(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.399(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(4) . ?
C13 C14 1.416(4) . ?
C13 N3 1.418(4) . ?
C14 C15 1.418(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.369(4) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 O1 1.417(4) . ?
C18 C19 1.379(4) . ?
C18 C20 1.384(5) . ?
C18 O1 1.370(4) . ?
C19 H19 0.9300 . ?
C19 C21 1.389(4) . ?
C20 H20 0.9300 . ?
C20 C22 1.371(5) . ?
C21 H21 0.9300 . ?
C21 C23 1.387(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 C32 1.485(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 O2 1.420(4) . ?
C25 C26 1.378(4) . ?
C25 C27 1.395(5) . ?
C25 O2 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C30 1.410(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.379(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.390(4) . ?
C29 C30 1.404(4) . ?
C29 N2 1.378(4) . ?
C30 C31 1.454(4) . ?
C31 C32 1.406(4) . ?
C31 C35 1.415(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.418(4) . ?
C33 N3 1.407(4) . ?
C34 C36 1.405(4) . ?
C34 C37 1.460(4) . ?
C35 C36 1.395(4) . ?
C35 N2 1.384(4) . ?
C36 C44 1.481(4) . ?
C37 C38 1.392(4) . ?
C37 C42 1.403(4) . ?
C38 C39 1.386(4) . ?
C38 N3 1.401(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.378(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(5) . ?
C41 C42 1.375(4) . ?
C41 O5 1.380(4) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 O5 1.414(4) . ?
C44 C45 1.404(5) . ?
C44 C46 1.377(5) . ?
C45 H45 0.9300 . ?
C45 C49 1.358(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.432(5) . ?
C47 H47 0.9300 . ?
C47 C48 1.384(5) . ?
C48 C49 1.335(5) . ?
C48 O6 1.425(4) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 O6 1.351(5) . ?
N2 H2 0.8600 . ?

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
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 C1 112.2(4) . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 C2 112.6(3) . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
C3 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N1 C4 C3 111.2(3) . . ?
N1 C4 H4A 109.4 . . ?
N1 C4 H4B 109.4 . . ?
N1 C5 C7 117.9(3) . . ?
O7 C5 C7 122.0(3) . . ?
O7 C5 N1 120.1(3) . . ?
N1 C6 C51 117.3(3) . . ?
O3 C6 C51 122.6(3) . . ?
O3 C6 N1 120.0(3) . . ?
C9 C7 C5 119.5(3) . . ?
C9 C7 C10 120.7(3) . . ?
C10 C7 C5 119.8(3) . . ?
C10 C51 C6 119.7(3) . . ?
C11 C51 C6 120.1(3) . . ?
C11 C51 C10 120.1(3) . . ?
C7 C9 H9 119.8 . . ?
C7 C9 C16 120.5(3) . . ?
C16 C9 H9 119.8 . . ?
C7 C10 C51 120.9(3) . . ?
C7 C10 C14 119.3(3) . . ?
C51 C10 C14 119.8(3) . . ?
C51 C11 H11 119.8 . . ?
C51 C11 C12 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 N3 119.7(3) . . ?
C14 C13 N3 119.4(3) . . ?
C13 C14 C10 118.1(3) . . ?
C13 C14 C15 124.0(3) . . ?
C15 C14 C10 118.0(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(3) . . ?
C16 C15 H15 119.4 . . ?
C9 C16 H16 119.9 . . ?
C15 C16 C9 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
C19 C18 C20 119.5(3) . . ?
O1 C18 C19 124.8(3) . . ?
O1 C18 C20 115.7(3) . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C21 119.2(3) . . ?
C21 C19 H19 120.4 . . ?
C18 C20 H20 119.8 . . ?
C22 C20 C18 120.5(3) . . ?
C22 C20 H20 119.8 . . ?
C19 C21 H21 118.9 . . ?
C23 C21 C19 122.1(3) . . ?
C23 C21 H21 118.9 . . ?
C20 C22 H22 119.2 . . ?
C20 C22 C23 121.6(3) . . ?
C23 C22 H22 119.2 . . ?
C21 C23 C32 123.0(3) . . ?
C22 C23 C21 117.1(3) . . ?
C22 C23 C32 119.8(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C24 H24A 109.5 . . ?
O2 C24 H24B 109.5 . . ?
O2 C24 H24C 109.5 . . ?
C26 C25 C27 121.4(3) . . ?
C26 C25 O2 123.9(3) . . ?
O2 C25 C27 114.7(3) . . ?
C25 C26 H26 120.9 . . ?
C25 C26 C30 118.2(3) . . ?
C30 C26 H26 120.9 . . ?
C25 C27 H27 119.3 . . ?
C28 C27 C25 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C27 C28 H28 121.2 . . ?
C27 C28 C29 117.6(3) . . ?
C29 C28 H28 121.2 . . ?
C28 C29 C30 121.8(3) . . ?
N2 C29 C28 128.9(3) . . ?
N2 C29 C30 109.2(3) . . ?
C26 C30 C31 133.8(3) . . ?
C29 C30 C26 119.5(3) . . ?
C29 C30 C31 106.6(3) . . ?
C32 C31 C30 132.4(3) . . ?
C32 C31 C35 121.4(3) . . ?
C35 C31 C30 106.1(3) . . ?
C31 C32 C23 119.7(3) . . ?
C33 C32 C23 125.1(3) . . ?
C33 C32 C31 115.2(3) . . ?
C32 C33 C34 123.0(3) . . ?
C32 C33 N3 128.4(3) . . ?
N3 C33 C34 108.4(3) . . ?
C33 C34 C37 106.7(3) . . ?
C36 C34 C33 121.8(3) . . ?
C36 C34 C37 131.3(3) . . ?
C36 C35 C31 123.6(3) . . ?
N2 C35 C31 108.9(3) . . ?
N2 C35 C36 127.5(3) . . ?
C34 C36 C44 123.9(3) . . ?
C35 C36 C34 114.8(3) . . ?
C35 C36 C44 120.9(3) . . ?
C38 C37 C34 107.0(3) . . ?
C38 C37 C42 118.7(3) . . ?
C42 C37 C34 134.3(3) . . ?
C37 C38 N3 109.7(3) . . ?
C39 C38 C37 122.4(3) . . ?
C39 C38 N3 127.9(3) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 C38 117.6(3) . . ?
C40 C39 H39 121.2 . . ?
C39 C40 H40 119.4 . . ?
C39 C40 C41 121.2(3) . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 121.0(3) . . ?
C42 C41 O5 124.2(3) . . ?
O5 C41 C40 114.7(3) . . ?
C37 C42 H42 120.5 . . ?
C41 C42 C37 119.1(3) . . ?
C41 C42 H42 120.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O5 C43 H43A 109.5 . . ?
O5 C43 H43B 109.5 . . ?
O5 C43 H43C 109.5 . . ?
C45 C44 C36 118.5(3) . . ?
C46 C44 C36 124.0(3) . . ?
C46 C44 C45 117.5(3) . . ?
C44 C45 H45 118.5 . . ?
C49 C45 C44 123.0(4) . . ?
C49 C45 H45 118.5 . . ?
C44 C46 H46 120.1 . . ?
C44 C46 C47 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C46 C47 H47 120.9 . . ?
C48 C47 C46 118.2(4) . . ?
C48 C47 H47 120.9 . . ?
C47 C48 O6 121.8(4) . . ?
C49 C48 C47 122.4(4) . . ?
C49 C48 O6 115.8(4) . . ?
C45 C49 H49 120.5 . . ?
C48 C49 C45 119.1(4) . . ?
C48 C49 H49 120.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
C5 N1 C4 118.5(3) . . ?
C5 N1 C6 124.0(3) . . ?
C6 N1 C4 117.5(3) . . ?
C29 N2 C35 109.1(3) . . ?
C29 N2 H2 125.5 . . ?
C35 N2 H2 125.5 . . ?
C33 N3 C13 127.9(3) . . ?
C38 N3 C13 123.8(3) . . ?
C38 N3 C33 108.2(2) . . ?
C18 O1 C17 117.0(3) . . ?
C25 O2 C24 117.3(3) . . ?
C41 O5 C43 116.7(3) . . ?
C50 O6 C48 117.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 -179.0(3) . . . . ?
C2 C3 C4 N1 -174.4(3) . . . . ?
C3 C4 N1 C5 -81.6(4) . . . . ?
C3 C4 N1 C6 95.7(3) . . . . ?
C5 C7 C9 C16 178.7(3) . . . . ?
C5 C7 C10 C51 3.8(5) . . . . ?
C5 C7 C10 C14 -176.8(3) . . . . ?
C6 C51 C10 C7 -5.1(4) . . . . ?
C6 C51 C10 C14 175.5(3) . . . . ?
C6 C51 C11 C12 -175.0(3) . . . . ?
C7 C5 N1 C4 172.1(3) . . . . ?
C7 C5 N1 C6 -5.1(5) . . . . ?
C7 C9 C16 C15 -2.0(5) . . . . ?
C7 C10 C14 C13 178.4(3) . . . . ?
C7 C10 C14 C15 -2.0(4) . . . . ?
C51 C6 N1 C4 -173.3(3) . . . . ?
C51 C6 N1 C5 3.9(5) . . . . ?
C51 C10 C14 C13 -2.2(4) . . . . ?
C51 C10 C14 C15 177.4(3) . . . . ?
C51 C11 C12 C13 1.3(5) . . . . ?
C9 C7 C10 C51 -176.4(3) . . . . ?
C9 C7 C10 C14 3.0(5) . . . . ?
C10 C7 C9 C16 -1.1(5) . . . . ?
C10 C51 C11 C12 2.4(5) . . . . ?
C10 C14 C15 C16 -1.0(5) . . . . ?
C11 C51 C10 C7 177.5(3) . . . . ?
C11 C51 C10 C14 -1.9(5) . . . . ?
C11 C12 C13 C14 -5.6(5) . . . . ?
C11 C12 C13 N3 175.2(3) . . . . ?
C12 C13 C14 C10 6.0(5) . . . . ?
C12 C13 C14 C15 -173.6(3) . . . . ?
C12 C13 N3 C33 -116.6(3) . . . . ?
C12 C13 N3 C38 67.4(4) . . . . ?
C13 C14 C15 C16 178.6(3) . . . . ?
C14 C13 N3 C33 64.1(4) . . . . ?
C14 C13 N3 C38 -111.9(3) . . . . ?
C14 C15 C16 C9 3.0(5) . . . . ?
C18 C19 C21 C23 0.3(5) . . . . ?
C18 C20 C22 C23 1.5(5) . . . . ?
C19 C18 C20 C22 -0.9(5) . . . . ?
C19 C18 O1 C17 16.5(5) . . . . ?
C19 C21 C23 C22 0.3(5) . . . . ?
C19 C21 C23 C32 178.6(3) . . . . ?
C20 C18 C19 C21 0.0(5) . . . . ?
C20 C18 O1 C17 -164.7(3) . . . . ?
C20 C22 C23 C21 -1.2(5) . . . . ?
C20 C22 C23 C32 -179.6(3) . . . . ?
C21 C23 C32 C31 -109.3(4) . . . . ?
C21 C23 C32 C33 71.6(4) . . . . ?
C22 C23 C32 C31 69.0(4) . . . . ?
C22 C23 C32 C33 -110.1(4) . . . . ?
C23 C32 C33 C34 -179.8(3) . . . . ?
C23 C32 C33 N3 -5.2(5) . . . . ?
C25 C26 C30 C29 2.7(4) . . . . ?
C25 C26 C30 C31 178.9(3) . . . . ?
C25 C27 C28 C29 1.1(5) . . . . ?
C26 C25 C27 C28 -3.1(5) . . . . ?
C26 C25 O2 C24 4.9(5) . . . . ?
C26 C30 C31 C32 5.5(6) . . . . ?
C26 C30 C31 C35 -174.5(3) . . . . ?
C27 C25 C26 C30 1.1(5) . . . . ?
C27 C25 O2 C24 -175.6(3) . . . . ?
C27 C28 C29 C30 2.8(5) . . . . ?
C27 C28 C29 N2 -176.8(3) . . . . ?
C28 C29 C30 C26 -4.7(5) . . . . ?
C28 C29 C30 C31 178.2(3) . . . . ?
C28 C29 N2 C35 -178.8(3) . . . . ?
C29 C30 C31 C32 -178.0(3) . . . . ?
C29 C30 C31 C35 2.0(3) . . . . ?
C30 C29 N2 C35 1.6(3) . . . . ?
C30 C31 C32 C23 2.5(5) . . . . ?
C30 C31 C32 C33 -178.3(3) . . . . ?
C30 C31 C35 C36 176.5(3) . . . . ?
C30 C31 C35 N2 -1.0(3) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C31 C32 C33 N3 175.7(3) . . . . ?
C31 C35 C36 C34 2.2(4) . . . . ?
C31 C35 C36 C44 -171.6(3) . . . . ?
C31 C35 N2 C29 -0.3(3) . . . . ?
C32 C31 C35 C36 -3.6(5) . . . . ?
C32 C31 C35 N2 178.9(3) . . . . ?
C32 C33 C34 C36 -2.4(5) . . . . ?
C32 C33 C34 C37 174.3(3) . . . . ?
C32 C33 N3 C13 10.1(5) . . . . ?
C32 C33 N3 C38 -173.4(3) . . . . ?
C33 C34 C36 C35 0.7(4) . . . . ?
C33 C34 C36 C44 174.2(3) . . . . ?
C33 C34 C37 C38 0.3(3) . . . . ?
C33 C34 C37 C42 -179.4(3) . . . . ?
C34 C33 N3 C13 -174.6(3) . . . . ?
C34 C33 N3 C38 1.8(3) . . . . ?
C34 C36 C44 C45 -116.2(4) . . . . ?
C34 C36 C44 C46 62.2(4) . . . . ?
C34 C37 C38 C39 -179.7(3) . . . . ?
C34 C37 C38 N3 0.9(3) . . . . ?
C34 C37 C42 C41 179.8(3) . . . . ?
C35 C31 C32 C23 -177.4(3) . . . . ?
C35 C31 C32 C33 1.8(4) . . . . ?
C35 C36 C44 C45 56.9(4) . . . . ?
C35 C36 C44 C46 -124.6(4) . . . . ?
C36 C34 C37 C38 176.5(3) . . . . ?
C36 C34 C37 C42 -3.2(6) . . . . ?
C36 C35 N2 C29 -177.7(3) . . . . ?
C36 C44 C45 C49 176.9(3) . . . . ?
C36 C44 C46 C47 -175.7(3) . . . . ?
C37 C34 C36 C35 -175.1(3) . . . . ?
C37 C34 C36 C44 -1.6(5) . . . . ?
C37 C38 C39 C40 -0.2(5) . . . . ?
C37 C38 N3 C13 175.0(3) . . . . ?
C37 C38 N3 C33 -1.7(3) . . . . ?
C38 C37 C42 C41 0.1(5) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C38 N3 C13 -4.4(5) . . . . ?
C39 C38 N3 C33 179.0(3) . . . . ?
C39 C40 C41 C42 -0.2(5) . . . . ?
C39 C40 C41 O5 -179.7(3) . . . . ?
C40 C41 C42 C37 0.0(5) . . . . ?
C40 C41 O5 C43 179.9(3) . . . . ?
C42 C37 C38 C39 0.0(5) . . . . ?
C42 C37 C38 N3 -179.4(3) . . . . ?
C42 C41 O5 C43 0.4(5) . . . . ?
C44 C45 C49 C48 0.2(5) . . . . ?
C44 C46 C47 C48 -2.5(5) . . . . ?
C45 C44 C46 C47 2.7(5) . . . . ?
C46 C44 C45 C49 -1.7(5) . . . . ?
C46 C47 C48 C49 1.1(5) . . . . ?
C46 C47 C48 O6 -179.0(3) . . . . ?
C47 C48 C49 C45 0.0(6) . . . . ?
C47 C48 O6 C50 6.1(5) . . . . ?
C49 C48 O6 C50 -173.9(3) . . . . ?
N1 C5 C7 C9 -178.6(3) . . . . ?
N1 C5 C7 C10 1.2(4) . . . . ?
N1 C6 C51 C10 1.3(4) . . . . ?
N1 C6 C51 C11 178.8(3) . . . . ?
N2 C29 C30 C26 174.9(3) . . . . ?
N2 C29 C30 C31 -2.2(3) . . . . ?
N2 C35 C36 C34 179.2(3) . . . . ?
N2 C35 C36 C44 5.5(5) . . . . ?
N3 C13 C14 C10 -174.8(3) . . . . ?
N3 C13 C14 C15 5.6(5) . . . . ?
N3 C33 C34 C36 -178.0(3) . . . . ?
N3 C33 C34 C37 -1.3(3) . . . . ?
N3 C38 C39 C40 179.1(3) . . . . ?
O1 C18 C19 C21 178.8(3) . . . . ?
O1 C18 C20 C22 -179.7(3) . . . . ?
O2 C25 C26 C30 -179.4(3) . . . . ?
O2 C25 C27 C28 177.4(3) . . . . ?
O3 C6 C51 C10 -177.5(3) . . . . ?
O3 C6 C51 C11 0.0(5) . . . . ?
O3 C6 N1 C4 5.5(4) . . . . ?
O3 C6 N1 C5 -177.3(3) . . . . ?
O7 C5 C7 C9 0.3(5) . . . . ?
O7 C5 C7 C10 -179.9(3) . . . . ?
O7 C5 N1 C4 -6.9(5) . . . . ?
O7 C5 N1 C6 175.9(3) . . . . ?
O5 C41 C42 C37 179.5(3) . . . . ?
O6 C48 C49 C45 -179.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.229 0.250 108.7 39.0 '4 H2O'
2 0.000 0.771 0.750 108.7 39.0 '4 H2O'
3 0.500 0.271 0.750 108.7 39.0 '4 H2O'
4 0.500 0.729 0.250 108.7 39.0 '4 H2O'

_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.5

_olex2_submission_special_instructions 'No special instructions were received'
