# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_190915a
_database_code_depnum_ccdc_archive 'CCDC 1962651'
loop_
_audit_author_name
_audit_author_address
ngh
;Guizhou University
China
;
_audit_update_record             
;
2019-10-31 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H45 N O9'
_chemical_formula_weight         743.82
_chemical_absolute_configuration unknown
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

loop_
_symmetry_equiv_pos_as_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                   8.8627(5)
_cell_length_b                   20.0366(16)
_cell_length_c                   23.0324(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4090.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1059
_cell_measurement_theta_min      5.4400
_cell_measurement_theta_max      63.2710

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8213
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8983
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_sigmaI/netI    0.1153
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         66.05
_reflns_number_total             6152
_reflns_number_gt                2822
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0143P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.4(4)
_refine_ls_number_reflns         6152
_refine_ls_number_parameters     516
_refine_ls_number_restraints     193
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1137
_refine_ls_wR_factor_gt          0.0903
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_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
N1 N 0.9303(4) 0.3867(2) 0.13218(15) 0.0405(10) Uani 1 1 d . . .
O1 O 0.6919(4) 0.34441(19) 0.15520(15) 0.0572(11) Uani 1 1 d . . .
O2 O 0.8648(4) 0.24775(17) 0.21634(15) 0.0559(10) Uani 1 1 d . . .
O3 O 0.7020(5) 0.1845(2) 0.26618(19) 0.0928(16) Uani 1 1 d . . .
O4 O 0.8788(5) 0.57024(19) 0.36295(16) 0.0773(13) Uani 1 1 d . . .
O5 O 0.7484(5) 0.5517(2) 0.28085(19) 0.0925(16) Uani 1 1 d . . .
O6 O 1.1068(12) 0.5087(6) 0.2934(6) 0.067(3) Uani 0.548(9) 1 d PDU A 1
O7 O 1.1278(4) 0.4386(2) 0.37086(17) 0.0806(14) Uani 1 1 d U A .
O8 O 0.7743(19) 0.7288(9) 0.0643(7) 0.148(4) Uani 0.518(9) 1 d PDU B 1
O9 O 0.9556(8) 0.7741(3) 0.1167(3) 0.181(3) Uani 1 1 d U B .
O6' O 1.1123(15) 0.4795(7) 0.2802(8) 0.067(3) Uani 0.452(9) 1 d PD A 2
O8' O 0.737(2) 0.7680(9) 0.0742(8) 0.148(4) Uani 0.482(9) 1 d PD B 2
C1 C 0.8247(6) 0.3505(3) 0.1637(2) 0.0467(14) Uani 1 1 d . . .
C2 C 0.9122(6) 0.3178(3) 0.2140(2) 0.0480(14) Uani 1 1 d . . .
C3 C 1.0717(6) 0.3229(3) 0.1966(2) 0.0459(14) Uani 1 1 d . . .
C4 C 1.0806(6) 0.3657(3) 0.1484(2) 0.0464(14) Uani 1 1 d . . .
C5 C 1.2151(6) 0.3798(3) 0.1219(2) 0.0532(15) Uani 1 1 d . . .
H5 H 1.2198 0.4077 0.0897 0.064 Uiso 1 1 calc R . .
C6 C 1.3456(6) 0.3506(3) 0.1450(3) 0.0643(17) Uani 1 1 d . . .
H6 H 1.4391 0.3597 0.1285 0.077 Uiso 1 1 calc R . .
C7 C 1.3357(7) 0.3083(3) 0.1925(2) 0.0673(19) Uani 1 1 d . . .
H7 H 1.4228 0.2885 0.2070 0.081 Uiso 1 1 calc R . .
C8 C 1.1989(7) 0.2953(3) 0.2185(2) 0.0575(16) Uani 1 1 d . . .
H8 H 1.1940 0.2677 0.2510 0.069 Uiso 1 1 calc R . .
C9 C 0.7598(8) 0.2383(3) 0.2598(3) 0.0696(19) Uani 1 1 d . . .
C10 C 0.7403(6) 0.3017(3) 0.2939(2) 0.0642(17) Uani 1 1 d . . .
H10A H 0.7454 0.2929 0.3353 0.077 Uiso 1 1 calc R . .
H10B H 0.6442 0.3225 0.2852 0.077 Uiso 1 1 calc R . .
C11 C 0.8716(6) 0.3460(2) 0.2745(2) 0.0494(14) Uani 1 1 d . . .
H11 H 0.9571 0.3385 0.3007 0.059 Uiso 1 1 calc R . .
C12 C 0.8373(6) 0.4212(2) 0.27302(19) 0.0499(15) Uani 1 1 d . . .
H12A H 0.7297 0.4271 0.2671 0.060 Uiso 1 1 calc R . .
H12B H 0.8884 0.4406 0.2398 0.060 Uiso 1 1 calc R . .
C13 C 0.8842(7) 0.4605(3) 0.3280(2) 0.0514(15) Uani 1 1 d . A .
C14 C 0.8184(6) 0.4299(3) 0.3847(2) 0.0575(16) Uani 1 1 d . . .
H14A H 0.8598 0.3855 0.3900 0.069 Uiso 1 1 calc R . .
H14B H 0.8500 0.4569 0.4175 0.069 Uiso 1 1 calc R . .
C15 C 0.6533(8) 0.4256(3) 0.3845(2) 0.0621(18) Uani 1 1 d . . .
C16 C 0.5259(8) 0.4221(4) 0.3867(3) 0.086(2) Uani 1 1 d . . .
H16 H 0.4213 0.4192 0.3886 0.103 Uiso 1 1 calc R . .
C17 C 0.9018(6) 0.4282(3) 0.0786(2) 0.0450(13) Uani 1 1 d . . .
C18 C 0.9502(6) 0.3823(3) 0.0269(2) 0.0474(14) Uani 1 1 d . . .
C19 C 0.8782(7) 0.3208(3) 0.0218(2) 0.0609(16) Uani 1 1 d . . .
H19 H 0.8028 0.3094 0.0481 0.073 Uiso 1 1 calc R . .
C20 C 0.9172(8) 0.2763(3) -0.0217(2) 0.076(2) Uani 1 1 d . . .
H20 H 0.8659 0.2360 -0.0256 0.091 Uiso 1 1 calc R . .
C21 C 1.0327(8) 0.2923(4) -0.0593(3) 0.087(2) Uani 1 1 d . . .
H21 H 1.0618 0.2619 -0.0877 0.105 Uiso 1 1 calc R . .
C22 C 1.1047(7) 0.3524(4) -0.0551(3) 0.088(2) Uani 1 1 d . . .
H22 H 1.1807 0.3631 -0.0813 0.105 Uiso 1 1 calc R . .
C23 C 1.0642(6) 0.3980(3) -0.0114(2) 0.0673(18) Uani 1 1 d . . .
H23 H 1.1143 0.4386 -0.0083 0.081 Uiso 1 1 calc R . .
C24 C 0.7345(6) 0.4497(3) 0.0744(2) 0.0470(14) Uani 1 1 d . . .
C25 C 0.6559(6) 0.4440(3) 0.0225(2) 0.0574(16) Uani 1 1 d . . .
H25 H 0.6992 0.4219 -0.0088 0.069 Uiso 1 1 calc R . .
C26 C 0.5116(6) 0.4715(3) 0.0174(3) 0.0703(19) Uani 1 1 d . . .
H26 H 0.4578 0.4661 -0.0169 0.084 Uiso 1 1 calc R . .
C27 C 0.4489(7) 0.5063(3) 0.0624(3) 0.0701(18) Uani 1 1 d . . .
H27 H 0.3537 0.5253 0.0585 0.084 Uiso 1 1 calc R . .
C28 C 0.5276(6) 0.5128(3) 0.1134(3) 0.0667(18) Uani 1 1 d . . .
H28 H 0.4839 0.5356 0.1443 0.080 Uiso 1 1 calc R . .
C29 C 0.6715(6) 0.4859(3) 0.1199(2) 0.0566(16) Uani 1 1 d . . .
H29 H 0.7249 0.4922 0.1542 0.068 Uiso 1 1 calc R . .
C30 C 0.9878(6) 0.4951(3) 0.0834(2) 0.0449(13) Uani 1 1 d . . .
C31 C 0.9863(6) 0.5376(3) 0.0361(2) 0.0598(17) Uani 1 1 d . . .
H31 H 0.9436 0.5237 0.0012 0.072 Uiso 1 1 calc R . .
C32 C 1.0491(7) 0.6014(3) 0.0407(3) 0.079(2) Uani 1 1 d . . .
H32 H 1.0472 0.6299 0.0089 0.095 Uiso 1 1 calc R . .
C33 C 1.1135(7) 0.6226(3) 0.0918(3) 0.0749(19) Uani 1 1 d . . .
H33 H 1.1591 0.6643 0.0941 0.090 Uiso 1 1 calc R . .
C34 C 1.1097(7) 0.5817(3) 0.1387(3) 0.0696(18) Uani 1 1 d . . .
H34 H 1.1503 0.5963 0.1737 0.084 Uiso 1 1 calc R . .
C35 C 1.0461(6) 0.5182(3) 0.1354(2) 0.0585(16) Uani 1 1 d . . .
H35 H 1.0428 0.4913 0.1683 0.070 Uiso 1 1 calc R . .
C36 C 0.8257(7) 0.5327(3) 0.3195(3) 0.0647(17) Uani 1 1 d U . .
C37 C 0.8339(8) 0.6409(3) 0.3607(3) 0.093(2) Uani 1 1 d U . .
H37A H 0.7307 0.6460 0.3740 0.112 Uiso 1 1 calc R . .
H37B H 0.8406 0.6575 0.3213 0.112 Uiso 1 1 calc R . .
C38 C 0.9393(7) 0.6789(3) 0.3995(2) 0.087(2) Uani 1 1 d U . .
H38A H 0.9343 0.6610 0.4381 0.131 Uiso 1 1 calc R . .
H38B H 0.9106 0.7251 0.4002 0.131 Uiso 1 1 calc R . .
H38C H 1.0405 0.6749 0.3851 0.131 Uiso 1 1 calc R . .
C39 C 1.0546(7) 0.4622(3) 0.3322(3) 0.0664(17) Uani 1 1 d U . .
C40 C 1.2660(13) 0.5256(7) 0.2946(6) 0.086(3) Uani 0.548(9) 1 d PDU A 1
H40A H 1.3015 0.5259 0.3344 0.103 Uiso 0.548(9) 1 calc PR A 1
H40B H 1.2802 0.5699 0.2786 0.103 Uiso 0.548(9) 1 calc PR A 1
C41 C 1.3569(14) 0.4760(8) 0.2598(6) 0.118(4) Uani 0.548(9) 1 d PDU A 1
H41A H 1.3506 0.4329 0.2778 0.177 Uiso 0.548(9) 1 calc PR A 1
H41B H 1.4603 0.4901 0.2585 0.177 Uiso 0.548(9) 1 calc PR A 1
H41C H 1.3175 0.4736 0.2211 0.177 Uiso 0.548(9) 1 calc PR A 1
C42 C 0.8828(15) 0.7753(6) 0.0709(5) 0.155(4) Uani 1 1 d DU . .
C43 C 0.9244(11) 0.8037(5) 0.0143(4) 0.179(4) Uani 1 1 d DU B .
H43A H 0.8941 0.8497 0.0128 0.268 Uiso 1 1 calc R . .
H43B H 0.8745 0.7794 -0.0161 0.268 Uiso 1 1 calc R . .
H43C H 1.0316 0.8007 0.0091 0.268 Uiso 1 1 calc R . .
C44 C 0.755(2) 0.6906(11) 0.1167(9) 0.177(5) Uani 0.518(9) 1 d PDU B 1
H44A H 0.8280 0.7050 0.1454 0.213 Uiso 0.518(9) 1 calc PR B 1
H44B H 0.7726 0.6438 0.1086 0.213 Uiso 0.518(9) 1 calc PR B 1
C45 C 0.595(2) 0.6994(14) 0.1413(11) 0.204(7) Uani 0.518(9) 1 d PDU B 1
H45A H 0.5749 0.7460 0.1471 0.306 Uiso 0.518(9) 1 calc PR B 1
H45B H 0.5871 0.6763 0.1777 0.306 Uiso 0.518(9) 1 calc PR B 1
H45C H 0.5229 0.6813 0.1144 0.306 Uiso 0.518(9) 1 calc PR B 1
C40' C 1.2745(16) 0.4832(9) 0.2728(8) 0.086(3) Uani 0.452(9) 1 d PD A 2
H40C H 1.2981 0.4892 0.2320 0.103 Uiso 0.452(9) 1 calc PR A 2
H40D H 1.3201 0.4417 0.2856 0.103 Uiso 0.452(9) 1 calc PR A 2
C41' C 1.3401(17) 0.5412(9) 0.3078(7) 0.118(4) Uani 0.452(9) 1 d PD A 2
H41D H 1.2961 0.5823 0.2948 0.177 Uiso 0.452(9) 1 calc PR A 2
H41E H 1.4475 0.5427 0.3024 0.177 Uiso 0.452(9) 1 calc PR A 2
H41F H 1.3180 0.5349 0.3482 0.177 Uiso 0.452(9) 1 calc PR A 2
C44' C 0.651(2) 0.7526(10) 0.1261(9) 0.177(5) Uani 0.482(9) 1 d PD B 2
H44C H 0.5444 0.7549 0.1176 0.213 Uiso 0.482(9) 1 calc PR B 2
H44D H 0.6738 0.7853 0.1560 0.213 Uiso 0.482(9) 1 calc PR B 2
C45' C 0.691(3) 0.6823(12) 0.1483(12) 0.204(7) Uani 0.482(9) 1 d PD B 2
H45D H 0.6993 0.6522 0.1159 0.306 Uiso 0.482(9) 1 calc PR B 2
H45E H 0.6140 0.6670 0.1742 0.306 Uiso 0.482(9) 1 calc PR B 2
H45F H 0.7861 0.6837 0.1685 0.306 Uiso 0.482(9) 1 calc PR 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 C1 1.389(6) . ?
N1 C4 1.447(6) . ?
N1 C17 1.508(5) . ?
O1 C1 1.200(6) . ?
O2 C9 1.380(7) . ?
O2 C2 1.467(6) . ?
O3 C9 1.203(7) . ?
O4 C36 1.337(6) . ?
O4 C37 1.472(6) . ?
O5 C36 1.186(6) . ?
O6 C39 1.370(15) . ?
O6 C40 1.452(9) . ?
O7 C39 1.198(6) . ?
O8 C42 1.346(18) . ?
O8 C44 1.441(10) . ?
O9 C42 1.238(10) . ?
O6' C39 1.348(19) . ?
O6' C40' 1.449(9) . ?
O8' C42 1.30(2) . ?
O8' C44' 1.451(10) . ?
C1 C2 1.540(7) . ?
C2 C3 1.473(7) . ?
C2 C11 1.546(6) . ?
C3 C8 1.354(7) . ?
C3 C4 1.405(6) . ?
C4 C5 1.368(6) . ?
C5 C6 1.401(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.378(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.503(7) . ?
C10 C11 1.531(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.538(6) . ?
C11 H11 0.9800 . ?
C12 C13 1.547(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C39 1.514(7) . ?
C13 C36 1.548(8) . ?
C13 C14 1.558(6) . ?
C14 C15 1.466(7) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.132(7) . ?
C16 H16 0.9300 . ?
C17 C30 1.546(6) . ?
C17 C24 1.547(6) . ?
C17 C18 1.565(6) . ?
C18 C23 1.377(6) . ?
C18 C19 1.393(7) . ?
C19 C20 1.386(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.407(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.389(6) . ?
C24 C29 1.390(6) . ?
C25 C26 1.397(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.367(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.372(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.392(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C35 1.383(6) . ?
C30 C31 1.384(6) . ?
C31 C32 1.400(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.357(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.500(7) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C40 C41 1.507(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C43 1.470(8) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.535(10) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C40' C41' 1.528(9) . ?
C40' H40C 0.9700 . ?
C40' H40D 0.9700 . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C44' C45' 1.541(10) . ?
C44' H44C 0.9700 . ?
C44' H44D 0.9700 . ?
C45' H45D 0.9600 . ?
C45' H45E 0.9600 . ?
C45' H45F 0.9600 . ?

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 C4 109.5(4) . . ?
C1 N1 C17 127.1(4) . . ?
C4 N1 C17 121.7(4) . . ?
C9 O2 C2 110.5(4) . . ?
C36 O4 C37 114.9(5) . . ?
C39 O6 C40 118.4(12) . . ?
C42 O8 C44 111.1(17) . . ?
C39 O6' C40' 119.6(15) . . ?
C42 O8' C44' 126.3(18) . . ?
O1 C1 N1 129.0(5) . . ?
O1 C1 C2 125.0(5) . . ?
N1 C1 C2 106.0(4) . . ?
O2 C2 C3 110.5(5) . . ?
O2 C2 C1 106.9(4) . . ?
C3 C2 C1 104.4(4) . . ?
O2 C2 C11 104.5(4) . . ?
C3 C2 C11 116.4(5) . . ?
C1 C2 C11 113.9(4) . . ?
C8 C3 C4 119.9(5) . . ?
C8 C3 C2 132.0(5) . . ?
C4 C3 C2 108.1(5) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 N1 128.9(5) . . ?
C3 C4 N1 109.2(4) . . ?
C4 C5 C6 117.6(5) . . ?
C4 C5 H5 121.2 . . ?
C6 C5 H5 121.2 . . ?
C7 C6 C5 120.2(5) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 121.0(6) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C3 C8 C7 119.5(5) . . ?
C3 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O3 C9 O2 119.9(6) . . ?
O3 C9 C10 130.1(7) . . ?
O2 C9 C10 110.0(6) . . ?
C9 C10 C11 104.4(5) . . ?
C9 C10 H10A 110.9 . . ?
C11 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
C11 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 115.2(5) . . ?
C10 C11 C2 103.2(4) . . ?
C12 C11 C2 112.6(4) . . ?
C10 C11 H11 108.5 . . ?
C12 C11 H11 108.5 . . ?
C2 C11 H11 108.5 . . ?
C11 C12 C13 115.3(4) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C39 C13 C12 109.4(5) . . ?
C39 C13 C36 108.8(5) . . ?
C12 C13 C36 106.4(4) . . ?
C39 C13 C14 109.1(5) . . ?
C12 C13 C14 112.6(4) . . ?
C36 C13 C14 110.4(5) . . ?
C15 C14 C13 113.2(5) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C14 177.2(7) . . ?
C15 C16 H16 180.0 . . ?
N1 C17 C30 109.7(4) . . ?
N1 C17 C24 111.4(4) . . ?
C30 C17 C24 103.6(4) . . ?
N1 C17 C18 104.7(4) . . ?
C30 C17 C18 115.4(4) . . ?
C24 C17 C18 112.3(4) . . ?
C23 C18 C19 118.9(5) . . ?
C23 C18 C17 123.7(5) . . ?
C19 C18 C17 117.3(5) . . ?
C20 C19 C18 121.1(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 119.4(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 120.5(7) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C18 C23 C22 119.8(6) . . ?
C18 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C29 119.3(5) . . ?
C25 C24 C17 120.8(5) . . ?
C29 C24 C17 118.9(5) . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.6(6) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.4(6) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C27 C28 C29 121.4(6) . . ?
C27 C28 H28 119.3 . . ?
C29 C28 H28 119.3 . . ?
C24 C29 C28 119.3(5) . . ?
C24 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C35 C30 C31 118.7(5) . . ?
C35 C30 C17 122.4(5) . . ?
C31 C30 C17 118.1(5) . . ?
C30 C31 C32 119.8(5) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 119.1(6) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C33 C34 C35 121.1(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C30 C35 C34 120.3(6) . . ?
C30 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
O5 C36 O4 125.8(6) . . ?
O5 C36 C13 126.0(6) . . ?
O4 C36 C13 108.3(5) . . ?
O4 C37 C38 107.4(5) . . ?
O4 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O4 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 O6' 123.8(9) . . ?
O7 C39 O6 124.7(8) . . ?
O6' C39 O6 28.1(7) . . ?
O7 C39 C13 125.4(6) . . ?
O6' C39 C13 109.0(8) . . ?
O6 C39 C13 108.0(7) . . ?
O6 C40 C41 110.9(11) . . ?
O6 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 O8' 117.7(14) . . ?
O9 C42 O8 117.0(13) . . ?
O8' C42 O8 38.8(9) . . ?
O9 C42 C43 129.3(12) . . ?
O8' C42 C43 110.1(13) . . ?
O8 C42 C43 110.4(12) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C44 C45 111.0(13) . . ?
O8 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
O8 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6' C40' C41' 110.8(12) . . ?
O6' C40' H40C 109.5 . . ?
C41' C40' H40C 109.5 . . ?
O6' C40' H40D 109.5 . . ?
C41' C40' H40D 109.5 . . ?
H40C C40' H40D 108.1 . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
O8' C44' C45' 110.3(13) . . ?
O8' C44' H44C 109.6 . . ?
C45' C44' H44C 109.6 . . ?
O8' C44' H44D 109.6 . . ?
C45' C44' H44D 109.6 . . ?
H44C C44' H44D 108.1 . . ?
C44' C45' H45D 109.5 . . ?
C44' C45' H45E 109.5 . . ?
H45D C45' H45E 109.5 . . ?
C44' C45' H45F 109.5 . . ?
H45D C45' H45F 109.5 . . ?
H45E C45' H45F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.043
