# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_exp_13456
_database_code_depnum_ccdc_archive 'CCDC 2281238'
loop_
_audit_author_name
_audit_author_address
'Wenzeng Duan'
;Liaocheng University
China
;
_audit_update_record             
;
2023-07-13 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H42 N2 O6'
_chemical_formula_weight         718.81

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3401(5)
_cell_length_b                   13.7292(5)
_cell_length_c                   23.8310(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3710.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(13)
_cell_measurement_reflns_used    3403
_cell_measurement_theta_min      4.3160
_cell_measurement_theta_max      70.4550

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.900
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.683
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_T_min  0.93988
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9083
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.710
_diffrn_reflns_theta_max         67.242
_diffrn_reflns_theta_full        67.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_point_group_measured_fraction_full 0.876
_reflns_number_total             5847
_reflns_number_gt                4988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.562
_reflns_Friedel_fraction_max     0.719
_reflns_Friedel_fraction_full    0.719

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0472P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1553 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_chemical_absolute_configuration RM
_refine_ls_number_reflns         5847
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.6878(3) 0.2407(2) 0.64029(12) 0.0272(7) Uani 1 1 d . . . . .
N2 N 0.6917(3) 0.4583(2) 0.76651(12) 0.0255(6) Uani 1 1 d . . . . .
O1 O 0.4691(2) 0.50971(19) 0.67841(10) 0.0341(6) Uani 1 1 d . . . . .
O2 O 0.4764(2) 0.3822(2) 0.73690(10) 0.0325(6) Uani 1 1 d . . . . .
H2 H 0.539012 0.408880 0.747822 0.049 Uiso 1 1 calc R U . . .
O3 O 0.8026(2) 0.10836(19) 0.66600(12) 0.0422(7) Uani 1 1 d . . . . .
O4 O 0.6988(2) 0.46135(18) 0.57914(10) 0.0288(6) Uani 1 1 d . . . . .
O5 O 0.8420(2) 0.39160(18) 0.63022(11) 0.0286(6) Uani 1 1 d . . . . .
H5 H 0.794921 0.344353 0.630868 0.043 Uiso 1 1 calc R U . . .
O6 O 0.7391(2) 0.38281(19) 0.85083(11) 0.0370(7) Uani 1 1 d . . . . .
C1 C 0.2729(4) 0.5785(3) 0.59282(17) 0.0405(10) Uani 1 1 d . . . . .
H1A H 0.217283 0.627878 0.578113 0.049 Uiso 1 1 calc R U . . .
H1B H 0.348449 0.611564 0.601103 0.049 Uiso 1 1 calc R U . . .
C2 C 0.2930(4) 0.5016(3) 0.54863(16) 0.0359(9) Uani 1 1 d . . . . .
C3 C 0.2009(4) 0.4578(3) 0.52012(16) 0.0430(10) Uani 1 1 d . . . . .
H3 H 0.129321 0.492550 0.514856 0.052 Uiso 1 1 calc R U . . .
C4 C 0.2112(4) 0.3648(4) 0.49930(16) 0.0475(12) Uani 1 1 d . . . . .
H4 H 0.146770 0.335883 0.480028 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3159(4) 0.3125(3) 0.50631(16) 0.0441(11) Uani 1 1 d . . . . .
C6 C 0.4150(4) 0.3648(3) 0.52304(15) 0.0393(10) Uani 1 1 d . . . . .
H6 H 0.491024 0.336198 0.519853 0.047 Uiso 1 1 calc R U . . .
C7 C 0.4037(3) 0.4581(3) 0.54426(15) 0.0328(9) Uani 1 1 d . . . . .
H7 H 0.471889 0.492783 0.555960 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3171(5) 0.2025(4) 0.5075(2) 0.0618(14) Uani 1 1 d . . . . .
H8A H 0.394085 0.179337 0.493154 0.074 Uiso 1 1 calc R U . . .
H8B H 0.255114 0.177926 0.481953 0.074 Uiso 1 1 calc R U . . .
C9 C 0.2964(5) 0.1580(3) 0.56771(19) 0.0523(12) Uani 1 1 d . . . . .
H9A H 0.229894 0.111329 0.565886 0.063 Uiso 1 1 calc R U . . .
H9B H 0.367642 0.121290 0.579091 0.063 Uiso 1 1 calc R U . . .
C10 C 0.2698(4) 0.2337(3) 0.61162(17) 0.0389(10) Uani 1 1 d . . . . .
C11 C 0.1581(4) 0.2749(4) 0.61325(18) 0.0456(11) Uani 1 1 d . . . . .
H11 H 0.092728 0.238039 0.600176 0.055 Uiso 1 1 calc R U . . .
C12 C 0.1395(3) 0.3676(4) 0.63327(17) 0.0428(11) Uani 1 1 d . . . . .
H12 H 0.061569 0.392949 0.634630 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2332(3) 0.4246(3) 0.65153(16) 0.0351(9) Uani 1 1 d . . . . .
C14 C 0.3393(3) 0.3749(3) 0.66280(14) 0.0290(8) Uani 1 1 d . . . . .
C15 C 0.3585(3) 0.2797(3) 0.64336(15) 0.0304(8) Uani 1 1 d . . . . .
C16 C 0.2210(4) 0.5336(3) 0.64923(17) 0.0409(10) Uani 1 1 d . . . . .
H16A H 0.262792 0.562593 0.681665 0.049 Uiso 1 1 calc R U . . .
H16B H 0.136578 0.551099 0.652367 0.049 Uiso 1 1 calc R U . . .
C17 C 0.4348(3) 0.4297(3) 0.69238(15) 0.0294(8) Uani 1 1 d . . . . .
C18 C 0.4760(3) 0.2319(3) 0.64967(16) 0.0310(8) Uani 1 1 d . . . . .
C19 C 0.4887(4) 0.1380(3) 0.67188(18) 0.0434(10) Uani 1 1 d . . . . .
H19 H 0.420896 0.102553 0.683423 0.052 Uiso 1 1 calc R U . . .
C20 C 0.5986(4) 0.0969(3) 0.67706(19) 0.0460(11) Uani 1 1 d . . . . .
H20 H 0.607907 0.032857 0.691522 0.055 Uiso 1 1 calc R U . . .
C21 C 0.6956(4) 0.1515(3) 0.66059(16) 0.0348(9) Uani 1 1 d . . . . .
C22 C 0.5785(3) 0.2794(3) 0.63521(15) 0.0274(8) Uani 1 1 d . . . . .
H22 H 0.572127 0.343589 0.620694 0.033 Uiso 1 1 calc R U . . .
C23 C 0.9021(3) 0.1620(3) 0.64532(18) 0.0385(10) Uani 1 1 d . . . . .
H23A H 0.886223 0.183954 0.606925 0.058 Uiso 1 1 calc R U . . .
H23B H 0.972052 0.120049 0.645474 0.058 Uiso 1 1 calc R U . . .
H23C H 0.916146 0.218668 0.669430 0.058 Uiso 1 1 calc R U . . .
C24 C 0.8097(4) 0.8363(3) 0.70539(18) 0.0462(11) Uani 1 1 d . . . . .
H24A H 0.755692 0.839453 0.737983 0.055 Uiso 1 1 calc R U . . .
H24B H 0.846484 0.901265 0.701004 0.055 Uiso 1 1 calc R U . . .
C25 C 0.7387(3) 0.8136(3) 0.65328(17) 0.0350(9) Uani 1 1 d . . . . .
C26 C 0.7663(4) 0.8569(3) 0.60248(19) 0.0419(10) Uani 1 1 d . . . . .
H26 H 0.804277 0.918599 0.602024 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7392(4) 0.8113(3) 0.55251(18) 0.0412(10) Uani 1 1 d . . . . .
H27 H 0.758417 0.841964 0.517969 0.049 Uiso 1 1 calc R U . . .
C28 C 0.6840(4) 0.7205(3) 0.55224(16) 0.0341(9) Uani 1 1 d . . . . .
C29 C 0.6330(3) 0.6901(3) 0.60248(16) 0.0323(9) Uani 1 1 d . . . . .
H29 H 0.579438 0.636954 0.602459 0.039 Uiso 1 1 calc R U . . .
C30 C 0.6596(3) 0.7365(3) 0.65227(17) 0.0339(9) Uani 1 1 d . . . . .
H30 H 0.623345 0.715555 0.686122 0.041 Uiso 1 1 calc R U . . .
C31 C 0.7004(4) 0.6501(3) 0.50450(16) 0.0399(10) Uani 1 1 d . . . . .
H31A H 0.692429 0.685492 0.468501 0.048 Uiso 1 1 calc R U . . .
H31B H 0.637630 0.600062 0.506050 0.048 Uiso 1 1 calc R U . . .
C32 C 0.8258(4) 0.5980(3) 0.50656(15) 0.0346(9) Uani 1 1 d . . . . .
H32A H 0.815395 0.527506 0.499276 0.041 Uiso 1 1 calc R U . . .
H32B H 0.876408 0.624893 0.476487 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8866(3) 0.6113(3) 0.56240(15) 0.0285(8) Uani 1 1 d . . . . .
C34 C 0.8587(3) 0.5595(3) 0.61104(15) 0.0253(8) Uani 1 1 d . . . . .
C35 C 0.8815(3) 0.5991(3) 0.66460(15) 0.0247(7) Uani 1 1 d . . . . .
C36 C 0.9330(3) 0.6914(3) 0.66888(16) 0.0279(8) Uani 1 1 d . . . . .
C37 C 0.9864(3) 0.7290(3) 0.62098(17) 0.0331(9) Uani 1 1 d . . . . .
H37 H 1.039178 0.782391 0.624284 0.040 Uiso 1 1 calc R U . . .
C38 C 0.9639(3) 0.6899(3) 0.56893(16) 0.0325(9) Uani 1 1 d . . . . .
H38 H 1.001613 0.716760 0.536855 0.039 Uiso 1 1 calc R U . . .
C39 C 0.9096(4) 0.7589(3) 0.71796(16) 0.0362(9) Uani 1 1 d . . . . .
H39A H 0.983364 0.793594 0.727597 0.043 Uiso 1 1 calc R U . . .
H39B H 0.886182 0.719484 0.750926 0.043 Uiso 1 1 calc R U . . .
C40 C 0.7908(3) 0.4671(2) 0.60524(14) 0.0248(7) Uani 1 1 d . . . . .
C41 C 0.8430(3) 0.5458(3) 0.71610(14) 0.0246(8) Uani 1 1 d . . . . .
C42 C 0.9225(3) 0.5243(3) 0.75920(16) 0.0311(8) Uani 1 1 d . . . . .
H42 H 1.001673 0.546528 0.756939 0.037 Uiso 1 1 calc R U . . .
C43 C 0.8861(3) 0.4712(3) 0.80470(15) 0.0315(9) Uani 1 1 d . . . . .
H43 H 0.938992 0.457605 0.834610 0.038 Uiso 1 1 calc R U . . .
C44 C 0.7705(3) 0.4376(3) 0.80637(15) 0.0289(8) Uani 1 1 d . . . . .
C45 C 0.7295(3) 0.5124(3) 0.72257(14) 0.0257(8) Uani 1 1 d . . . . .
H45 H 0.673806 0.528458 0.694263 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6233(4) 0.3392(3) 0.85051(18) 0.0423(10) Uani 1 1 d . . . . .
H46A H 0.563293 0.390497 0.850952 0.063 Uiso 1 1 calc R U . . .
H46B H 0.614106 0.297851 0.883757 0.063 Uiso 1 1 calc R U . . .
H46C H 0.614005 0.299506 0.816610 0.063 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 C21 1.320(5) . ?
N1 C22 1.353(5) . ?
N2 C44 1.334(4) . ?
N2 C45 1.354(4) . ?
O1 C17 1.212(4) . ?
O2 C17 1.332(4) . ?
O2 H2 0.8400 . ?
O3 C21 1.355(5) . ?
O3 C23 1.436(5) . ?
O4 C40 1.217(4) . ?
O5 C40 1.329(4) . ?
O5 H5 0.8400 . ?
O6 C44 1.347(4) . ?
O6 C46 1.443(5) . ?
C1 C2 1.509(6) . ?
C1 C16 1.591(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.384(6) . ?
C2 C7 1.394(5) . ?
C3 C4 1.375(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 C8 1.511(6) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.576(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.506(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.387(6) . ?
C10 C15 1.408(5) . ?
C11 C12 1.376(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(5) . ?
C13 C16 1.504(6) . ?
C14 C15 1.404(5) . ?
C14 C17 1.495(5) . ?
C15 C18 1.493(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C22 1.377(5) . ?
C18 C19 1.401(5) . ?
C19 C20 1.374(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.513(5) . ?
C24 C39 1.582(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.385(6) . ?
C25 C30 1.387(5) . ?
C26 C27 1.380(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(5) . ?
C28 C31 1.504(5) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.592(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.510(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.396(5) . ?
C33 C38 1.399(5) . ?
C34 C35 1.411(5) . ?
C34 C40 1.490(5) . ?
C35 C36 1.400(5) . ?
C35 C41 1.494(5) . ?
C36 C37 1.392(5) . ?
C36 C39 1.515(5) . ?
C37 C38 1.375(5) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C45 1.375(5) . ?
C41 C42 1.398(5) . ?
C42 C43 1.370(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(5) . ?
C43 H43 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
C21 N1 C22 117.3(3) . . ?
C44 N2 C45 117.1(3) . . ?
C17 O2 H2 109.5 . . ?
C21 O3 C23 116.6(3) . . ?
C40 O5 H5 109.5 . . ?
C44 O6 C46 117.9(3) . . ?
C2 C1 C16 112.0(3) . . ?
C2 C1 H1A 109.2 . . ?
C16 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
C16 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C7 117.2(4) . . ?
C3 C2 C1 122.2(4) . . ?
C7 C2 C1 119.2(4) . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 117.1(4) . . ?
C6 C5 C8 120.2(5) . . ?
C4 C5 C8 121.5(5) . . ?
C7 C6 C5 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.5(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C5 C8 C9 113.8(4) . . ?
C5 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
C5 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C10 C9 C8 113.2(4) . . ?
C10 C9 H9A 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C8 C9 H9B 108.9 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 117.1(4) . . ?
C11 C10 C9 118.9(4) . . ?
C15 C10 C9 122.6(4) . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 116.1(4) . . ?
C12 C13 C16 118.6(4) . . ?
C14 C13 C16 124.5(4) . . ?
C15 C14 C13 121.3(3) . . ?
C15 C14 C17 120.8(3) . . ?
C13 C14 C17 117.7(3) . . ?
C14 C15 C10 118.9(4) . . ?
C14 C15 C18 120.9(3) . . ?
C10 C15 C18 119.7(4) . . ?
C13 C16 C1 112.5(3) . . ?
C13 C16 H16A 109.1 . . ?
C1 C16 H16A 109.1 . . ?
C13 C16 H16B 109.1 . . ?
C1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O1 C17 O2 123.3(4) . . ?
O1 C17 C14 124.0(3) . . ?
O2 C17 C14 112.7(3) . . ?
C22 C18 C19 116.3(4) . . ?
C22 C18 C15 121.4(3) . . ?
C19 C18 C15 122.3(3) . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 118.2(4) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
N1 C21 O3 120.0(4) . . ?
N1 C21 C20 123.4(4) . . ?
O3 C21 C20 116.5(3) . . ?
N1 C22 C18 124.4(3) . . ?
N1 C22 H22 117.8 . . ?
C18 C22 H22 117.8 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C39 113.4(3) . . ?
C25 C24 H24A 108.9 . . ?
C39 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C39 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C30 117.3(4) . . ?
C26 C25 C24 120.5(4) . . ?
C30 C25 C24 121.1(4) . . ?
C27 C26 C25 120.6(4) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 116.7(4) . . ?
C29 C28 C31 120.6(4) . . ?
C27 C28 C31 121.5(4) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 120.5(4) . . ?
C29 C30 H30 119.7 . . ?
C25 C30 H30 119.7 . . ?
C28 C31 C32 112.1(3) . . ?
C28 C31 H31A 109.2 . . ?
C32 C31 H31A 109.2 . . ?
C28 C31 H31B 109.2 . . ?
C32 C31 H31B 109.2 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 112.4(3) . . ?
C33 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
C34 C33 C38 116.3(3) . . ?
C34 C33 C32 124.5(3) . . ?
C38 C33 C32 118.6(3) . . ?
C33 C34 C35 120.9(3) . . ?
C33 C34 C40 118.3(3) . . ?
C35 C34 C40 120.4(3) . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 C41 120.3(3) . . ?
C34 C35 C41 120.1(3) . . ?
C37 C36 C35 117.2(3) . . ?
C37 C36 C39 118.9(3) . . ?
C35 C36 C39 122.5(3) . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
C36 C39 C24 112.9(3) . . ?
C36 C39 H39A 109.0 . . ?
C24 C39 H39A 109.0 . . ?
C36 C39 H39B 109.0 . . ?
C24 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
O4 C40 O5 123.5(3) . . ?
O4 C40 C34 123.1(3) . . ?
O5 C40 C34 113.4(3) . . ?
C45 C41 C42 116.8(3) . . ?
C45 C41 C35 121.9(3) . . ?
C42 C41 C35 121.3(3) . . ?
C43 C42 C41 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C44 118.9(3) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N2 C44 O6 120.1(3) . . ?
N2 C44 C43 122.7(3) . . ?
O6 C44 C43 117.2(3) . . ?
N2 C45 C41 124.5(3) . . ?
N2 C45 H45 117.8 . . ?
C41 C45 H45 117.8 . . ?
O6 C46 H46A 109.5 . . ?
O6 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O6 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

_refine_diff_density_max         0.197
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.044



