# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2365196'
loop_
_audit_author_name
_audit_author_address
'Xueyu Zhu'
;Northeastern University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H42 O8, C6 H7 N'
_chemical_formula_sum            'C43 H49 N O8'
_chemical_formula_weight         707.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.812
_cell_length_b                   13.298
_cell_length_c                   15.639
_cell_angle_alpha                109.74
_cell_angle_beta                 97.43
_cell_angle_gamma                107.36
_cell_volume                     1952.9
_cell_formula_units_Z            2
_cell_measurement_reflns_used    447
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      47.83
_cell_measurement_theta_min      3.11
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.554
_diffrn_reflns_theta_max         66.554
_diffrn_reflns_theta_min         3.106
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3602
_reflns_number_total             6868
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6868
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1558
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.015
_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)+(0.1544P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2912
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C41, C42
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B), C19(H19A,H19B), C29(H29A,H29B), C36(H36A,H36B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C12(H12), C22(H22), C31(H31), C33(H33), C34(H34),
 C40(H40), C41(H41), C42(H42), C43(H43)
3.c Fitted hexagon refined as free rotating group:
 C39(C40,C41,C42,C43,N1)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C37(H37A,
 H37B,H37C), C38(H38A,H38B,H38C)
;
_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 0.7521(7) 0.0077(5) 0.6402(6) 0.137(3) Uani 1 1 d . . . . .
H1A H 0.7342 -0.0120 0.5737 0.206 Uiso 1 1 calc R U . . .
H1B H 0.6716 -0.0276 0.6555 0.206 Uiso 1 1 calc R U . . .
H1C H 0.8199 -0.0193 0.6587 0.206 Uiso 1 1 calc R U . . .
C2 C 0.7992(5) 0.1335(4) 0.6905(4) 0.0947(16) Uani 1 1 d . . . . .
H2A H 0.8153 0.1540 0.7578 0.114 Uiso 1 1 calc R U . . .
H2B H 0.8824 0.1697 0.6774 0.114 Uiso 1 1 calc R U . . .
C3 C 0.7213(4) 0.2868(4) 0.6978(3) 0.0652(11) Uani 1 1 d . . . . .
C4 C 0.8385(4) 0.3712(4) 0.7624(3) 0.0696(12) Uani 1 1 d . . . . .
H4 H 0.9098 0.3511 0.7805 0.084 Uiso 1 1 calc R U . . .
C5 C 0.8493(4) 0.4843(4) 0.7996(3) 0.0712(12) Uani 1 1 d . . . . .
H5 H 0.9282 0.5396 0.8427 0.085 Uiso 1 1 calc R U . . .
C6 C 0.7449(4) 0.5172(3) 0.7742(3) 0.0641(11) Uani 1 1 d . . . . .
C7 C 0.6295(3) 0.4310(3) 0.7071(3) 0.0606(10) Uani 1 1 d . . . . .
H7 H 0.5595 0.4517 0.6875 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6150(4) 0.3174(4) 0.6690(3) 0.0590(10) Uani 1 1 d . . . . .
C9 C 0.4852(4) 0.2235(4) 0.5999(3) 0.0659(11) Uani 1 1 d . . . . .
H9A H 0.5058 0.1795 0.5439 0.079 Uiso 1 1 calc R U . . .
H9B H 0.4454 0.1716 0.6284 0.079 Uiso 1 1 calc R U . . .
C10 C 0.3850(3) 0.2740(4) 0.5725(3) 0.0623(11) Uani 1 1 d . . . . .
C11 C 0.3878(4) 0.3109(3) 0.4994(3) 0.0622(10) Uani 1 1 d . . . . .
C12 C 0.3066(4) 0.3696(4) 0.4813(3) 0.0666(11) Uani 1 1 d . . . . .
H12 H 0.3081 0.3917 0.4309 0.080 Uiso 1 1 calc R U . . .
C13 C 0.2243(4) 0.3942(4) 0.5390(3) 0.0608(10) Uani 1 1 d . . . . .
C14 C 0.2166(3) 0.3598(3) 0.6140(3) 0.0576(10) Uani 1 1 d . . . . .
C15 C 0.2954(3) 0.2971(3) 0.6257(3) 0.0593(10) Uani 1 1 d . . . . .
C16 C 0.4679(5) 0.3036(5) 0.3621(4) 0.0923(16) Uani 1 1 d . . . . .
H16A H 0.3782 0.2619 0.3226 0.138 Uiso 1 1 calc R U . . .
H16B H 0.5291 0.2768 0.3302 0.138 Uiso 1 1 calc R U . . .
H16C H 0.4909 0.3840 0.3761 0.138 Uiso 1 1 calc R U . . .
C17 C 0.1621(5) 0.5038(5) 0.4590(4) 0.0870(15) Uani 1 1 d . . . . .
H17A H 0.1440 0.4450 0.3977 0.130 Uiso 1 1 calc R U . . .
H17B H 0.2531 0.5565 0.4768 0.130 Uiso 1 1 calc R U . . .
H17C H 0.1023 0.5444 0.4577 0.130 Uiso 1 1 calc R U . . .
C18 C 0.1871(5) 0.1467(4) 0.6680(4) 0.0929(16) Uani 1 1 d . . . . .
H18A H 0.2127 0.0917 0.6236 0.139 Uiso 1 1 calc R U . . .
H18B H 0.1028 0.1459 0.6388 0.139 Uiso 1 1 calc R U . . .
H18C H 0.1784 0.1274 0.7213 0.139 Uiso 1 1 calc R U . . .
C19 C 0.1312(3) 0.3890(3) 0.6807(3) 0.0590(10) Uani 1 1 d . . . . .
H19A H 0.0722 0.3185 0.6817 0.071 Uiso 1 1 calc R U . . .
H19B H 0.0754 0.4240 0.6572 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2123(3) 0.4704(3) 0.7813(3) 0.0563(10) Uani 1 1 d . . . . .
C21 C 0.2137(4) 0.4381(4) 0.8573(3) 0.0625(11) Uani 1 1 d . . . . .
C22 C 0.2976(4) 0.5123(4) 0.9462(3) 0.0678(11) Uani 1 1 d . . . . .
H22 H 0.2954 0.4903 0.9967 0.081 Uiso 1 1 calc R U . . .
C23 C 0.3845(4) 0.6196(4) 0.9580(3) 0.0637(11) Uani 1 1 d . . . . .
C24 C 0.3864(3) 0.6570(3) 0.8860(3) 0.0588(10) Uani 1 1 d . . . . .
C25 C 0.2958(3) 0.5817(3) 0.8001(3) 0.0590(10) Uani 1 1 d . . . . .
C26 C 0.1940(5) 0.6667(5) 0.7189(4) 0.0920(15) Uani 1 1 d . . . . .
H26A H 0.1955 0.6903 0.6673 0.138 Uiso 1 1 calc R U . . .
H26B H 0.2126 0.7322 0.7761 0.138 Uiso 1 1 calc R U . . .
H26C H 0.1072 0.6109 0.7085 0.138 Uiso 1 1 calc R U . . .
C27 C 0.1430(6) 0.2849(5) 0.9111(4) 0.1051(19) Uani 1 1 d . . . . .
H27A H 0.0875 0.2050 0.8866 0.158 Uiso 1 1 calc R U . . .
H27B H 0.1162 0.3267 0.9638 0.158 Uiso 1 1 calc R U . . .
H27C H 0.2349 0.2940 0.9308 0.158 Uiso 1 1 calc R U . . .
C28 C 0.4693(5) 0.6657(5) 1.1224(4) 0.0987(17) Uani 1 1 d . . . . .
H28A H 0.4780 0.5924 1.1083 0.148 Uiso 1 1 calc R U . . .
H28B H 0.3849 0.6618 1.1371 0.148 Uiso 1 1 calc R U . . .
H28C H 0.5410 0.7230 1.1753 0.148 Uiso 1 1 calc R U . . .
C29 C 0.4899(4) 0.7703(3) 0.8978(3) 0.0671(11) Uani 1 1 d . . . . .
H29A H 0.5107 0.8252 0.9620 0.080 Uiso 1 1 calc R U . . .
H29B H 0.4526 0.8004 0.8567 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6182(4) 0.7570(3) 0.8753(3) 0.0602(10) Uani 1 1 d . . . . .
C31 C 0.6320(4) 0.6515(3) 0.8408(3) 0.0612(10) Uani 1 1 d . . . . .
H31 H 0.5604 0.5868 0.8334 0.073 Uiso 1 1 calc R U . . .
C32 C 0.7467(4) 0.6362(4) 0.8163(3) 0.0663(11) Uani 1 1 d . . . . .
C33 C 0.8540(4) 0.7335(4) 0.8305(4) 0.0786(14) Uani 1 1 d . . . . .
H33 H 0.9330 0.7266 0.8167 0.094 Uiso 1 1 calc R U . . .
C34 C 0.8452(4) 0.8415(4) 0.8652(4) 0.0819(14) Uani 1 1 d . . . . .
H34 H 0.9176 0.9062 0.8736 0.098 Uiso 1 1 calc R U . . .
C35 C 0.7296(4) 0.8529(4) 0.8872(3) 0.0691(12) Uani 1 1 d . . . . .
C36 C 0.8171(5) 1.0589(4) 0.9341(4) 0.0980(18) Uani 1 1 d . . . . .
H36A H 0.8399 1.0547 0.8754 0.118 Uiso 1 1 calc R U . . .
H36B H 0.8960 1.0691 0.9785 0.118 Uiso 1 1 calc R U . . .
C37 C 0.7724(7) 1.1568(5) 0.9716(6) 0.134(3) Uani 1 1 d . . . . .
H37A H 0.7102 1.1568 0.9218 0.201 Uiso 1 1 calc R U . . .
H37B H 0.8486 1.2276 0.9967 0.201 Uiso 1 1 calc R U . . .
H37C H 0.7295 1.1494 1.0203 0.201 Uiso 1 1 calc R U . . .
C38 C 0.327(2) 1.0130(8) 0.8453(9) 0.382(14) Uani 1 1 d . . . . .
H38A H 0.3574 0.9646 0.8691 0.573 Uiso 1 1 calc R U . . .
H38B H 0.2650 1.0368 0.8785 0.573 Uiso 1 1 calc R U . . .
H38C H 0.4021 1.0794 0.8539 0.573 Uiso 1 1 calc R U . . .
C39 C 0.2622(9) 0.9518(4) 0.7487(4) 0.142(3) Uani 1 1 d G . . . .
C40 C 0.3418(5) 0.9357(6) 0.6861(8) 0.169(4) Uani 1 1 d G . . . .
H40 H 0.4347 0.9665 0.7082 0.203 Uiso 1 1 calc R U . . .
C41 C 0.2826(10) 0.8737(6) 0.5904(7) 0.216(7) Uani 1 1 d G U . . .
H41 H 0.3358 0.8629 0.5485 0.259 Uiso 1 1 calc R U . . .
C42 C 0.1437(11) 0.8277(5) 0.5574(4) 0.190(5) Uani 1 1 d G U . . .
H42 H 0.1041 0.7862 0.4934 0.228 Uiso 1 1 calc R U . . .
C43 C 0.0642(5) 0.8438(5) 0.6201(7) 0.182(5) Uani 1 1 d G . . . .
H43 H -0.0287 0.8130 0.5980 0.219 Uiso 1 1 calc R U . . .
N1 N 0.1234(8) 0.9058(5) 0.7157(6) 0.158(3) Uani 1 1 d G . . . .
O1 O 0.6988(3) 0.1714(3) 0.6597(2) 0.0811(9) Uani 1 1 d . . . . .
O2 O 0.7106(3) 0.9562(3) 0.9195(3) 0.0837(10) Uani 1 1 d . . . . .
O3 O 0.2873(3) 0.2589(2) 0.6981(2) 0.0719(8) Uani 1 1 d . . . . .
O4 O 0.4760(3) 0.2860(3) 0.4479(2) 0.0776(9) Uani 1 1 d . . . . .
O5 O 0.1427(3) 0.4526(3) 0.5254(2) 0.0691(8) Uani 1 1 d . . . . .
O6 O 0.2937(3) 0.6170(2) 0.7262(2) 0.0683(8) Uani 1 1 d . . . . .
O7 O 0.1288(3) 0.3284(2) 0.8395(2) 0.0735(9) Uani 1 1 d . . . . .
O8 O 0.4751(3) 0.6952(3) 1.0423(2) 0.0797(9) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.475(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O1 1.421(5) . ?
C3 C4 1.393(6) . ?
C3 C8 1.399(5) . ?
C3 O1 1.376(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(6) . ?
C6 C7 1.403(5) . ?
C6 C32 1.487(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(6) . ?
C8 C9 1.532(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.521(5) . ?
C10 C11 1.389(6) . ?
C10 C15 1.393(6) . ?
C11 C12 1.399(6) . ?
C11 O4 1.369(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.377(6) . ?
C13 C14 1.399(5) . ?
C13 O5 1.377(5) . ?
C14 C15 1.394(5) . ?
C14 C19 1.510(5) . ?
C15 O3 1.391(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 O4 1.434(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 O5 1.427(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O3 1.432(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.530(5) . ?
C20 C21 1.393(5) . ?
C20 C25 1.390(5) . ?
C21 C22 1.394(6) . ?
C21 O7 1.382(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(6) . ?
C23 C24 1.377(6) . ?
C23 O8 1.376(5) . ?
C24 C25 1.390(6) . ?
C24 C29 1.519(5) . ?
C25 O6 1.386(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 O6 1.434(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 O7 1.436(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 O8 1.437(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.520(5) . ?
C30 C31 1.384(6) . ?
C30 C35 1.406(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(6) . ?
C32 C33 1.383(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(6) . ?
C35 O2 1.383(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.485(8) . ?
C36 O2 1.424(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C39 1.410(11) . ?
C39 C40 1.3900 . ?
C39 N1 1.3900 . ?
C40 H40 0.9300 . ?
C40 C41 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 N1 1.3900 . ?

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 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C2 C1 108.3(4) . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C4 C3 C8 119.8(4) . . ?
O1 C3 C4 124.7(4) . . ?
O1 C3 C8 115.5(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.3(4) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 C32 124.0(4) . . ?
C7 C6 C32 119.0(4) . . ?
C6 C7 H7 118.4 . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 H7 118.4 . . ?
C3 C8 C9 119.3(4) . . ?
C7 C8 C3 118.2(4) . . ?
C7 C8 C9 122.4(3) . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.6(3) . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 C15 116.2(4) . . ?
C15 C10 C9 121.7(4) . . ?
C10 C11 C12 121.7(4) . . ?
O4 C11 C10 114.9(4) . . ?
O4 C11 C12 123.4(4) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 122.1(4) . . ?
O5 C13 C12 122.0(4) . . ?
O5 C13 C14 115.9(3) . . ?
C13 C14 C19 123.5(3) . . ?
C15 C14 C13 115.9(4) . . ?
C15 C14 C19 120.6(4) . . ?
C10 C15 C14 124.7(4) . . ?
O3 C15 C10 117.9(3) . . ?
O3 C15 C14 117.3(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C16 H16A 109.5 . . ?
O4 C16 H16B 109.5 . . ?
O4 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
C14 C19 H19A 108.8 . . ?
C14 C19 H19B 108.8 . . ?
C14 C19 C20 113.7(3) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C21 C20 C19 123.7(3) . . ?
C25 C20 C19 120.1(4) . . ?
C25 C20 C21 116.1(4) . . ?
C20 C21 C22 121.7(4) . . ?
O7 C21 C20 116.4(4) . . ?
O7 C21 C22 121.9(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 122.3(4) . . ?
O8 C23 C22 122.2(4) . . ?
O8 C23 C24 115.5(3) . . ?
C23 C24 C25 116.4(3) . . ?
C23 C24 C29 121.5(4) . . ?
C25 C24 C29 121.9(4) . . ?
C24 C25 C20 124.5(4) . . ?
O6 C25 C20 117.4(4) . . ?
O6 C25 C24 118.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C27 H27A 109.5 . . ?
O7 C27 H27B 109.5 . . ?
O7 C27 H27C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
C24 C29 H29A 109.2 . . ?
C24 C29 H29B 109.2 . . ?
C24 C29 C30 112.0(3) . . ?
H29A C29 H29B 107.9 . . ?
C30 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C31 C30 C29 122.7(3) . . ?
C31 C30 C35 116.3(4) . . ?
C35 C30 C29 121.0(4) . . ?
C30 C31 H31 118.0 . . ?
C30 C31 C32 124.0(3) . . ?
C32 C31 H31 118.0 . . ?
C31 C32 C6 118.4(3) . . ?
C33 C32 C6 124.2(4) . . ?
C33 C32 C31 117.4(4) . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(4) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 121.4(4) . . ?
C34 C35 O2 124.1(4) . . ?
O2 C35 C30 114.5(4) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
O2 C36 H36A 110.1 . . ?
O2 C36 H36B 110.1 . . ?
O2 C36 C37 108.2(4) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
C40 C39 C38 117.9(13) . . ?
C40 C39 N1 120.0 . . ?
N1 C39 C38 122.1(12) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
N1 C43 C42 120.0 . . ?
N1 C43 H43 120.0 . . ?
C43 N1 C39 120.0 . . ?
C3 O1 C2 118.4(3) . . ?
C35 O2 C36 119.1(4) . . ?
C15 O3 C18 112.4(4) . . ?
C11 O4 C16 117.8(3) . . ?
C13 O5 C17 117.4(3) . . ?
C25 O6 C26 111.8(3) . . ?
C21 O7 C27 118.1(4) . . ?
C23 O8 C28 118.0(3) . . ?

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 O1 C3 179.8(5) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C8 C9 C10 -176.6(4) . . . . ?
C4 C3 C8 C7 -1.1(6) . . . . ?
C4 C3 C8 C9 -178.4(4) . . . . ?
C4 C3 O1 C2 2.7(7) . . . . ?
C4 C5 C6 C7 -1.7(6) . . . . ?
C4 C5 C6 C32 175.8(4) . . . . ?
C5 C6 C7 C8 2.2(6) . . . . ?
C5 C6 C32 C31 -136.1(4) . . . . ?
C5 C6 C32 C33 45.9(7) . . . . ?
C6 C7 C8 C3 -0.8(6) . . . . ?
C6 C7 C8 C9 176.5(4) . . . . ?
C6 C32 C33 C34 176.2(5) . . . . ?
C7 C6 C32 C31 41.4(6) . . . . ?
C7 C6 C32 C33 -136.6(5) . . . . ?
C7 C8 C9 C10 6.2(6) . . . . ?
C8 C3 C4 C5 1.5(6) . . . . ?
C8 C3 O1 C2 -176.0(4) . . . . ?
C8 C9 C10 C11 85.9(5) . . . . ?
C8 C9 C10 C15 -87.0(5) . . . . ?
C9 C10 C11 C12 -172.3(4) . . . . ?
C9 C10 C11 O4 7.3(6) . . . . ?
C9 C10 C15 C14 169.0(4) . . . . ?
C9 C10 C15 O3 -8.3(5) . . . . ?
C10 C11 C12 C13 1.8(6) . . . . ?
C10 C11 O4 C16 169.5(4) . . . . ?
C10 C15 O3 C18 -91.3(4) . . . . ?
C11 C10 C15 C14 -4.2(6) . . . . ?
C11 C10 C15 O3 178.5(3) . . . . ?
C11 C12 C13 C14 -1.7(6) . . . . ?
C11 C12 C13 O5 179.5(4) . . . . ?
C12 C11 O4 C16 -10.9(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C12 C13 C14 C19 177.8(4) . . . . ?
C12 C13 O5 C17 -10.2(6) . . . . ?
C13 C14 C15 C10 4.3(6) . . . . ?
C13 C14 C15 O3 -178.3(3) . . . . ?
C13 C14 C19 C20 -113.3(4) . . . . ?
C14 C13 O5 C17 170.9(4) . . . . ?
C14 C15 O3 C18 91.1(4) . . . . ?
C14 C19 C20 C21 -112.2(4) . . . . ?
C14 C19 C20 C25 64.3(5) . . . . ?
C15 C10 C11 C12 1.0(6) . . . . ?
C15 C10 C11 O4 -179.4(3) . . . . ?
C15 C14 C19 C20 65.7(5) . . . . ?
C19 C14 C15 C10 -174.7(4) . . . . ?
C19 C14 C15 O3 2.6(5) . . . . ?
C19 C20 C21 C22 174.6(4) . . . . ?
C19 C20 C21 O7 -4.7(5) . . . . ?
C19 C20 C25 C24 -171.2(4) . . . . ?
C19 C20 C25 O6 5.0(5) . . . . ?
C20 C21 C22 C23 -2.0(6) . . . . ?
C20 C21 O7 C27 169.8(4) . . . . ?
C20 C25 O6 C26 89.1(4) . . . . ?
C21 C20 C25 C24 5.6(6) . . . . ?
C21 C20 C25 O6 -178.3(3) . . . . ?
C21 C22 C23 C24 2.9(6) . . . . ?
C21 C22 C23 O8 -176.6(4) . . . . ?
C22 C21 O7 C27 -9.5(6) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C24 C29 -174.7(4) . . . . ?
C22 C23 O8 C28 -6.3(6) . . . . ?
C23 C24 C25 C20 -4.8(6) . . . . ?
C23 C24 C25 O6 179.2(3) . . . . ?
C23 C24 C29 C30 87.2(5) . . . . ?
C24 C23 O8 C28 174.2(4) . . . . ?
C24 C25 O6 C26 -94.6(4) . . . . ?
C24 C29 C30 C31 4.9(6) . . . . ?
C24 C29 C30 C35 -176.2(4) . . . . ?
C25 C20 C21 C22 -2.0(6) . . . . ?
C25 C20 C21 O7 178.7(3) . . . . ?
C25 C24 C29 C30 -87.6(5) . . . . ?
C29 C24 C25 C20 170.3(4) . . . . ?
C29 C24 C25 O6 -5.8(6) . . . . ?
C29 C30 C31 C32 177.6(4) . . . . ?
C29 C30 C35 C34 -178.7(4) . . . . ?
C29 C30 C35 O2 -0.5(6) . . . . ?
C30 C31 C32 C6 -176.1(4) . . . . ?
C30 C31 C32 C33 2.1(7) . . . . ?
C30 C35 O2 C36 179.9(4) . . . . ?
C31 C30 C35 C34 0.3(7) . . . . ?
C31 C30 C35 O2 178.4(4) . . . . ?
C31 C32 C33 C34 -1.8(7) . . . . ?
C32 C6 C7 C8 -175.6(4) . . . . ?
C32 C33 C34 C35 0.9(8) . . . . ?
C33 C34 C35 C30 -0.1(8) . . . . ?
C33 C34 C35 O2 -178.1(5) . . . . ?
C34 C35 O2 C36 -2.0(7) . . . . ?
C35 C30 C31 C32 -1.3(6) . . . . ?
C37 C36 O2 C35 -178.1(5) . . . . ?
C38 C39 C40 C41 178.6(6) . . . . ?
C38 C39 N1 C43 -178.5(6) . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C39 N1 C43 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 N1 0.0 . . . . ?
C42 C43 N1 C39 0.0 . . . . ?
N1 C39 C40 C41 0.0 . . . . ?
O1 C3 C4 C5 -177.3(4) . . . . ?
O1 C3 C8 C7 177.8(4) . . . . ?
O1 C3 C8 C9 0.4(6) . . . . ?
O4 C11 C12 C13 -177.7(4) . . . . ?
O5 C13 C14 C15 177.7(3) . . . . ?
O5 C13 C14 C19 -3.3(5) . . . . ?
O7 C21 C22 C23 177.3(4) . . . . ?
O8 C23 C24 C25 179.8(3) . . . . ?
O8 C23 C24 C29 4.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2370763'
loop_
_audit_author_name
_audit_author_address
'Xueyu Zhu'
;Northeastern University
China
;
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT340_1_a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01316 Ang.  
RESPONSE: This is caused by the poor quality of the sample as it is twinned.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H49 N O8'
_chemical_formula_weight         707.83

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   10.921
_cell_length_b                   13.405
_cell_length_c                   15.518
_cell_angle_alpha                110.75
_cell_angle_beta                 99.02
_cell_angle_gamma                107.99
_cell_volume                     1927.7
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    4320
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      48.90

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             756
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6769
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.192
_diffrn_reflns_theta_max         66.744
_diffrn_reflns_theta_full        66.744
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6769
_reflns_number_gt                3276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0100P)²+20.0000P] 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_number_reflns         6769
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1904
_refine_ls_R_factor_gt           0.1352
_refine_ls_wR_factor_ref         0.3009
_refine_ls_wR_factor_gt          0.2807
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_restrained_S_all      0.889
_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
C1 C 0.7503(12) 0.0148(8) 0.6509(9) 0.117(5) Uani 1 1 d . . . . .
H1A H 0.7622 -0.0087 0.5878 0.176 Uiso 1 1 calc R U . . .
H1B H 0.6569 -0.0222 0.6453 0.176 Uiso 1 1 calc R U . . .
H1C H 0.8041 -0.0075 0.6896 0.176 Uiso 1 1 calc R U . . .
C2 C 0.7928(10) 0.1424(8) 0.6972(8) 0.086(3) Uani 1 1 d . . . . .
H2A H 0.8086 0.1687 0.7663 0.103 Uiso 1 1 calc R U . . .
H2B H 0.8769 0.1789 0.6863 0.103 Uiso 1 1 calc R U . . .
C3 C 0.7164(8) 0.2947(6) 0.6999(6) 0.0526(18) Uani 1 1 d . . . . .
C4 C 0.6103(7) 0.3202(6) 0.6688(5) 0.0486(17) Uani 1 1 d . . . . .
C5 C 0.6244(7) 0.4344(6) 0.7106(5) 0.0526(18) Uani 1 1 d . . . . .
H5 H 0.5519 0.4527 0.6925 0.063 Uiso 1 1 calc R U . . .
C6 C 0.7436(7) 0.5237(6) 0.7792(5) 0.0513(17) Uani 1 1 d . . . . .
C7 C 0.8484(8) 0.4962(7) 0.8072(6) 0.060(2) Uani 1 1 d . . . . .
H7 H 0.9282 0.5543 0.8530 0.072 Uiso 1 1 calc R U . . .
C8 C 0.8367(8) 0.3790(7) 0.7667(6) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.9084 0.3598 0.7849 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7446(7) 0.6439(6) 0.8253(5) 0.0509(17) Uani 1 1 d . . . . .
C10 C 0.8509(8) 0.7408(7) 0.8406(6) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.9291 0.7349 0.8273 0.076 Uiso 1 1 calc R U . . .
C11 C 0.8422(8) 0.8529(7) 0.8773(6) 0.064(2) Uani 1 1 d . . . . .
H11 H 0.9146 0.9196 0.8883 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7256(7) 0.8591(6) 0.8954(5) 0.0534(18) Uani 1 1 d . . . . .
C13 C 0.6154(7) 0.7596(6) 0.8810(5) 0.0488(17) Uani 1 1 d . . . . .
C14 C 0.6290(8) 0.6557(7) 0.8449(5) 0.0546(18) Uani 1 1 d . . . . .
H14 H 0.5561 0.5889 0.8328 0.065 Uiso 1 1 calc R U . . .
C15 C 0.8125(9) 1.0635(7) 0.9404(8) 0.080(3) Uani 1 1 d . . . . .
H15A H 0.8347 1.0527 0.8805 0.096 Uiso 1 1 calc R U . . .
H15B H 0.8924 1.0804 0.9895 0.096 Uiso 1 1 calc R U . . .
C16 C 0.7678(11) 1.1625(8) 0.9705(9) 0.112(4) Uani 1 1 d . . . . .
H16A H 0.6799 1.1395 0.9284 0.167 Uiso 1 1 calc R U . . .
H16B H 0.8306 1.2279 0.9667 0.167 Uiso 1 1 calc R U . . .
H16C H 0.7642 1.1834 1.0357 0.167 Uiso 1 1 calc R U . . .
C17 C 0.4877(7) 0.7716(6) 0.9010(6) 0.0537(18) Uani 1 1 d . . . . .
H17A H 0.4504 0.8005 0.8587 0.064 Uiso 1 1 calc R U . . .
H17B H 0.5099 0.8279 0.9672 0.064 Uiso 1 1 calc R U . . .
C18 C 0.3817(7) 0.6562(6) 0.8855(5) 0.0497(17) Uani 1 1 d . . . . .
C19 C 0.3851(7) 0.6196(6) 0.9597(5) 0.0497(17) Uani 1 1 d . . . . .
C20 C 0.2963(7) 0.5100(6) 0.9441(5) 0.0521(18) Uani 1 1 d . . . . .
H20 H 0.2938 0.4889 0.9950 0.063 Uiso 1 1 calc R U . . .
C21 C 0.2111(7) 0.4322(6) 0.8505(5) 0.0530(18) Uani 1 1 d . . . . .
C22 C 0.2075(7) 0.4650(6) 0.7736(5) 0.0464(16) Uani 1 1 d . . . . .
C23 C 0.2908(7) 0.5762(6) 0.7951(5) 0.0510(17) Uani 1 1 d . . . . .
C24 C 0.1911(10) 0.6632(7) 0.7157(7) 0.080(3) Uani 1 1 d . . . . .
H24A H 0.1732 0.6682 0.6551 0.120 Uiso 1 1 calc R U . . .
H24B H 0.2262 0.7397 0.7676 0.120 Uiso 1 1 calc R U . . .
H24C H 0.1090 0.6161 0.7211 0.120 Uiso 1 1 calc R U . . .
C25 C 0.4717(11) 0.6683(9) 1.1258(6) 0.086(3) Uani 1 1 d . . . . .
H25A H 0.5167 0.6166 1.1236 0.130 Uiso 1 1 calc R U . . .
H25B H 0.3795 0.6311 1.1224 0.130 Uiso 1 1 calc R U . . .
H25C H 0.5161 0.7378 1.1850 0.130 Uiso 1 1 calc R U . . .
C26 C 0.1436(11) 0.2816(8) 0.9036(7) 0.093(3) Uani 1 1 d . . . . .
H26A H 0.0901 0.1998 0.8771 0.139 Uiso 1 1 calc R U . . .
H26B H 0.1163 0.3221 0.9567 0.139 Uiso 1 1 calc R U . . .
H26C H 0.2371 0.2957 0.9260 0.139 Uiso 1 1 calc R U . . .
C27 C 0.1223(7) 0.3800(6) 0.6701(5) 0.0502(17) Uani 1 1 d . . . . .
H27A H 0.0658 0.4131 0.6453 0.060 Uiso 1 1 calc R U . . .
H27B H 0.0635 0.3088 0.6698 0.060 Uiso 1 1 calc R U . . .
C28 C 0.2076(7) 0.3519(6) 0.6044(5) 0.0469(16) Uani 1 1 d . . . . .
C29 C 0.2850(7) 0.2922(6) 0.6168(5) 0.0495(17) Uani 1 1 d . . . . .
C30 C 0.3766(7) 0.2713(6) 0.5661(5) 0.0481(17) Uani 1 1 d . . . . .
C31 C 0.3807(7) 0.3098(6) 0.4928(5) 0.0507(17) Uani 1 1 d . . . . .
C32 C 0.2983(7) 0.3625(6) 0.4724(5) 0.0509(17) Uani 1 1 d . . . . .
H32 H 0.2983 0.3825 0.4209 0.061 Uiso 1 1 calc R U . . .
C33 C 0.2146(7) 0.3863(6) 0.5288(5) 0.0527(18) Uani 1 1 d . . . . .
C34 C 0.1738(10) 0.1361(7) 0.6518(7) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.2048 0.0808 0.6136 0.124 Uiso 1 1 calc R U . . .
H34B H 0.0930 0.1312 0.6124 0.124 Uiso 1 1 calc R U . . .
H34C H 0.1552 0.1195 0.7048 0.124 Uiso 1 1 calc R U . . .
C35 C 0.4619(9) 0.3071(8) 0.3585(6) 0.074(2) Uani 1 1 d . . . . .
H35A H 0.3689 0.2767 0.3219 0.111 Uiso 1 1 calc R U . . .
H35B H 0.5084 0.2677 0.3206 0.111 Uiso 1 1 calc R U . . .
H35C H 0.5027 0.3887 0.3754 0.111 Uiso 1 1 calc R U . . .
C36 C 0.1630(10) 0.5034(8) 0.4551(7) 0.077(3) Uani 1 1 d . . . . .
H36A H 0.1255 0.4497 0.3881 0.116 Uiso 1 1 calc R U . . .
H36B H 0.2590 0.5411 0.4701 0.116 Uiso 1 1 calc R U . . .
H36C H 0.1243 0.5605 0.4681 0.116 Uiso 1 1 calc R U . . .
C37 C 0.4780(7) 0.2242(6) 0.5957(5) 0.0555(18) Uani 1 1 d . . . . .
H37A H 0.4387 0.1722 0.6234 0.067 Uiso 1 1 calc R U . . .
H37B H 0.4968 0.1796 0.5387 0.067 Uiso 1 1 calc R U . . .
C38 C 0.2506(14) 1.0027(11) 0.8262(11) 0.121(5) Uani 1 1 d . . . . .
H38 H 0.2994 1.0524 0.8904 0.145 Uiso 1 1 calc R U . . .
C39 C 0.3147(13) 0.9749(11) 0.7552(11) 0.110(4) Uani 1 1 d . . . . .
H39 H 0.4085 1.0066 0.7748 0.132 Uiso 1 1 calc R U . . .
C40 C 0.2513(14) 0.9061(10) 0.6613(10) 0.095(3) Uani 1 1 d . . . . .
C41 C 0.1093(13) 0.8584(9) 0.6356(9) 0.094(3) Uani 1 1 d . . . . .
H41 H 0.0583 0.8096 0.5716 0.113 Uiso 1 1 calc R U . . .
C42 C 0.0487(12) 0.8842(10) 0.7041(10) 0.100(3) Uani 1 1 d . . . . .
H42 H -0.0451 0.8513 0.6861 0.120 Uiso 1 1 calc R U . . .
C43 C 0.3221(18) 0.8794(15) 0.5825(14) 0.192(9) Uani 1 1 d . . . . .
H43A H 0.3424 0.9406 0.5619 0.288 Uiso 1 1 calc R U . . .
H43B H 0.2638 0.8072 0.5285 0.288 Uiso 1 1 calc R U . . .
H43C H 0.4044 0.8737 0.6082 0.288 Uiso 1 1 calc R U . . .
N1 N 0.1156(12) 0.9544(9) 0.7972(8) 0.114(3) Uani 1 1 d . . . . .
O1 O 0.6947(6) 0.1767(5) 0.6604(4) 0.0704(16) Uani 1 1 d . . . . .
O2 O 0.7073(5) 0.9620(4) 0.9277(4) 0.0660(15) Uani 1 1 d . . . . .
O3 O 0.4762(6) 0.6973(5) 1.0458(4) 0.0688(16) Uani 1 1 d . . . . .
O4 O 0.2869(5) 0.6127(5) 0.7205(4) 0.0601(14) Uani 1 1 d . . . . .
O5 O 0.1246(5) 0.3227(5) 0.8296(4) 0.0615(14) Uani 1 1 d . . . . .
O6 O 0.2758(5) 0.2507(5) 0.6883(4) 0.0617(14) Uani 1 1 d . . . . .
O7 O 0.4708(5) 0.2894(5) 0.4455(4) 0.0644(15) Uani 1 1 d . . . . .
O8 O 0.1335(5) 0.4423(5) 0.5130(4) 0.0591(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
C1 C2 1.480(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 O1 1.408(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.371(10) . ?
C3 C8 1.380(10) . ?
C3 O1 1.403(8) . ?
C4 C5 1.381(10) . ?
C4 C37 1.528(9) . ?
C5 C6 1.400(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(10) . ?
C6 C9 1.509(10) . ?
C7 C8 1.425(11) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.362(10) . ?
C9 C14 1.386(10) . ?
C10 C11 1.445(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.368(10) . ?
C11 H11 0.9300 . ?
C12 O2 1.380(9) . ?
C12 C13 1.410(10) . ?
C13 C14 1.370(10) . ?
C13 C17 1.518(9) . ?
C14 H14 0.9300 . ?
C15 O2 1.409(9) . ?
C15 C16 1.499(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.528(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.402(10) . ?
C18 C23 1.394(10) . ?
C19 O3 1.347(8) . ?
C19 C20 1.398(10) . ?
C20 C21 1.403(10) . ?
C20 H20 0.9300 . ?
C21 O5 1.366(8) . ?
C21 C22 1.409(9) . ?
C22 C23 1.370(10) . ?
C22 C27 1.524(9) . ?
C23 O4 1.408(8) . ?
C24 O4 1.417(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 O3 1.429(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O5 1.452(9) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.514(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.368(10) . ?
C28 C33 1.408(10) . ?
C29 O6 1.409(8) . ?
C29 C30 1.400(10) . ?
C30 C31 1.408(10) . ?
C30 C37 1.521(9) . ?
C31 O7 1.353(8) . ?
C31 C32 1.368(10) . ?
C32 C33 1.392(10) . ?
C32 H32 0.9300 . ?
C33 O8 1.372(8) . ?
C34 O6 1.432(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O7 1.445(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O8 1.425(9) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 N1 1.339(15) . ?
C38 C39 1.397(17) . ?
C38 H38 0.9300 . ?
C39 C40 1.339(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.409(16) . ?
C40 C43 1.542(17) . ?
C41 C42 1.338(15) . ?
C41 H41 0.9300 . ?
C42 N1 1.336(14) . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 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
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 111.7(8) . . ?
O1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C8 122.5(7) . . ?
C4 C3 O1 115.8(7) . . ?
C8 C3 O1 121.8(7) . . ?
C5 C4 C3 117.6(7) . . ?
C5 C4 C37 121.4(7) . . ?
C3 C4 C37 120.9(7) . . ?
C4 C5 C6 122.5(7) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C7 C6 C5 118.6(7) . . ?
C7 C6 C9 123.1(7) . . ?
C5 C6 C9 118.0(6) . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 118.3(7) . . ?
C3 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C14 118.4(7) . . ?
C10 C9 C6 122.3(7) . . ?
C14 C9 C6 119.0(6) . . ?
C9 C10 C11 120.1(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 118.7(7) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 O2 122.5(7) . . ?
C11 C12 C13 121.8(7) . . ?
O2 C12 C13 115.8(6) . . ?
C14 C13 C12 116.8(7) . . ?
C14 C13 C17 123.8(6) . . ?
C12 C13 C17 119.4(6) . . ?
C13 C14 C9 124.1(7) . . ?
C13 C14 H14 117.9 . . ?
C9 C14 H14 117.9 . . ?
O2 C15 C16 108.9(8) . . ?
O2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
O2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 C18 112.0(6) . . ?
C13 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C13 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C23 116.9(7) . . ?
C19 C18 C17 120.3(7) . . ?
C23 C18 C17 122.2(7) . . ?
O3 C19 C18 115.8(6) . . ?
O3 C19 C20 123.1(7) . . ?
C18 C19 C20 121.0(7) . . ?
C19 C20 C21 118.9(7) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
O5 C21 C22 116.6(6) . . ?
O5 C21 C20 122.0(7) . . ?
C22 C21 C20 121.4(7) . . ?
C23 C22 C21 116.6(6) . . ?
C23 C22 C27 120.9(6) . . ?
C21 C22 C27 122.4(6) . . ?
C22 C23 O4 118.1(6) . . ?
C22 C23 C18 124.9(7) . . ?
O4 C23 C18 117.0(6) . . ?
O4 C24 H24A 109.5 . . ?
O4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 H26A 109.5 . . ?
O5 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O5 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 C28 112.4(6) . . ?
C22 C27 H27A 109.1 . . ?
C28 C27 H27A 109.1 . . ?
C22 C27 H27B 109.1 . . ?
C28 C27 H27B 109.1 . . ?
H27A C27 H27B 107.9 . . ?
C29 C28 C33 116.0(6) . . ?
C29 C28 C27 120.9(6) . . ?
C33 C28 C27 123.1(6) . . ?
C28 C29 O6 118.0(6) . . ?
C28 C29 C30 125.4(6) . . ?
O6 C29 C30 116.6(6) . . ?
C31 C30 C29 115.7(6) . . ?
C31 C30 C37 121.2(6) . . ?
C29 C30 C37 122.7(7) . . ?
O7 C31 C32 124.2(7) . . ?
O7 C31 C30 114.5(6) . . ?
C32 C31 C30 121.3(7) . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
O8 C33 C32 122.1(7) . . ?
O8 C33 C28 116.7(6) . . ?
C32 C33 C28 121.2(7) . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 H35A 109.5 . . ?
O7 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O7 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O8 C36 H36A 109.5 . . ?
O8 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O8 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C37 C30 112.6(6) . . ?
C4 C37 H37A 109.1 . . ?
C30 C37 H37A 109.1 . . ?
C4 C37 H37B 109.1 . . ?
C30 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
N1 C38 C39 116.8(13) . . ?
N1 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C40 C39 C38 125.0(13) . . ?
C40 C39 H39 117.5 . . ?
C38 C39 H39 117.5 . . ?
C39 C40 C41 115.3(12) . . ?
C39 C40 C43 124.9(15) . . ?
C41 C40 C43 119.8(14) . . ?
C42 C41 C40 119.3(12) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
N1 C42 C41 123.6(12) . . ?
N1 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 N1 C42 120.0(12) . . ?
C2 O1 C3 118.9(6) . . ?
C12 O2 C15 118.2(6) . . ?
C19 O3 C25 117.3(6) . . ?
C23 O4 C24 111.5(6) . . ?
C21 O5 C26 116.6(6) . . ?
C29 O6 C34 112.6(6) . . ?
C31 O7 C35 116.6(6) . . ?
C33 O8 C36 117.4(6) . . ?

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
C8 C3 C4 C5 -3.3(11) . . . . ?
O1 C3 C4 C5 175.9(7) . . . . ?
C8 C3 C4 C37 -179.2(7) . . . . ?
O1 C3 C4 C37 0.0(10) . . . . ?
C3 C4 C5 C6 2.8(11) . . . . ?
C37 C4 C5 C6 178.7(7) . . . . ?
C4 C5 C6 C7 -1.5(11) . . . . ?
C4 C5 C6 C9 -175.7(7) . . . . ?
C5 C6 C7 C8 0.4(11) . . . . ?
C9 C6 C7 C8 174.4(7) . . . . ?
C4 C3 C8 C7 2.4(12) . . . . ?
O1 C3 C8 C7 -176.8(7) . . . . ?
C6 C7 C8 C3 -0.9(12) . . . . ?
C7 C6 C9 C10 48.1(11) . . . . ?
C5 C6 C9 C10 -137.9(8) . . . . ?
C7 C6 C9 C14 -137.8(8) . . . . ?
C5 C6 C9 C14 36.2(10) . . . . ?
C14 C9 C10 C11 0.6(12) . . . . ?
C6 C9 C10 C11 174.6(7) . . . . ?
C9 C10 C11 C12 -0.5(13) . . . . ?
C10 C11 C12 O2 -177.9(7) . . . . ?
C10 C11 C12 C13 1.2(12) . . . . ?
C11 C12 C13 C14 -2.0(11) . . . . ?
O2 C12 C13 C14 177.2(7) . . . . ?
C11 C12 C13 C17 -179.1(7) . . . . ?
O2 C12 C13 C17 0.1(10) . . . . ?
C12 C13 C14 C9 2.2(11) . . . . ?
C17 C13 C14 C9 179.1(7) . . . . ?
C10 C9 C14 C13 -1.6(12) . . . . ?
C6 C9 C14 C13 -175.8(7) . . . . ?
C14 C13 C17 C18 5.5(10) . . . . ?
C12 C13 C17 C18 -177.6(7) . . . . ?
C13 C17 C18 C19 84.9(8) . . . . ?
C13 C17 C18 C23 -85.9(9) . . . . ?
C23 C18 C19 O3 178.3(6) . . . . ?
C17 C18 C19 O3 7.0(10) . . . . ?
C23 C18 C19 C20 -3.1(11) . . . . ?
C17 C18 C19 C20 -174.3(7) . . . . ?
O3 C19 C20 C21 -175.9(7) . . . . ?
C18 C19 C20 C21 5.6(11) . . . . ?
C19 C20 C21 O5 178.2(7) . . . . ?
C19 C20 C21 C22 -3.9(11) . . . . ?
O5 C21 C22 C23 177.7(7) . . . . ?
C20 C21 C22 C23 -0.3(11) . . . . ?
O5 C21 C22 C27 -5.8(10) . . . . ?
C20 C21 C22 C27 176.2(7) . . . . ?
C21 C22 C23 O4 -178.3(6) . . . . ?
C27 C22 C23 O4 5.2(10) . . . . ?
C21 C22 C23 C18 3.0(11) . . . . ?
C27 C22 C23 C18 -173.5(7) . . . . ?
C19 C18 C23 C22 -1.4(11) . . . . ?
C17 C18 C23 C22 169.7(7) . . . . ?
C19 C18 C23 O4 179.9(6) . . . . ?
C17 C18 C23 O4 -9.0(10) . . . . ?
C23 C22 C27 C28 64.6(9) . . . . ?
C21 C22 C27 C28 -111.7(8) . . . . ?
C22 C27 C28 C29 66.4(9) . . . . ?
C22 C27 C28 C33 -112.5(8) . . . . ?
C33 C28 C29 O6 -176.7(6) . . . . ?
C27 C28 C29 O6 4.3(10) . . . . ?
C33 C28 C29 C30 5.3(11) . . . . ?
C27 C28 C29 C30 -173.7(7) . . . . ?
C28 C29 C30 C31 -4.2(11) . . . . ?
O6 C29 C30 C31 177.8(6) . . . . ?
C28 C29 C30 C37 168.4(7) . . . . ?
O6 C29 C30 C37 -9.6(10) . . . . ?
C29 C30 C31 O7 179.4(6) . . . . ?
C37 C30 C31 O7 6.8(10) . . . . ?
C29 C30 C31 C32 -0.9(10) . . . . ?
C37 C30 C31 C32 -173.5(7) . . . . ?
O7 C31 C32 C33 -176.0(7) . . . . ?
C30 C31 C32 C33 4.4(11) . . . . ?
C31 C32 C33 O8 177.9(7) . . . . ?
C31 C32 C33 C28 -3.1(11) . . . . ?
C29 C28 C33 O8 177.5(6) . . . . ?
C27 C28 C33 O8 -3.5(10) . . . . ?
C29 C28 C33 C32 -1.5(10) . . . . ?
C27 C28 C33 C32 177.5(7) . . . . ?
C5 C4 C37 C30 7.8(10) . . . . ?
C3 C4 C37 C30 -176.5(7) . . . . ?
C31 C30 C37 C4 84.0(8) . . . . ?
C29 C30 C37 C4 -88.2(9) . . . . ?
N1 C38 C39 C40 1(2) . . . . ?
C38 C39 C40 C41 -1.2(18) . . . . ?
C38 C39 C40 C43 177.5(12) . . . . ?
C39 C40 C41 C42 0.2(16) . . . . ?
C43 C40 C41 C42 -178.5(10) . . . . ?
C40 C41 C42 N1 0.6(18) . . . . ?
C39 C38 N1 C42 -0.5(19) . . . . ?
C41 C42 N1 C38 -0.5(19) . . . . ?
C1 C2 O1 C3 177.0(9) . . . . ?
C4 C3 O1 C2 -172.6(8) . . . . ?
C8 C3 O1 C2 6.6(12) . . . . ?
C11 C12 O2 C15 1.2(12) . . . . ?
C13 C12 O2 C15 -178.0(7) . . . . ?
C16 C15 O2 C12 177.1(8) . . . . ?
C18 C19 O3 C25 172.9(7) . . . . ?
C20 C19 O3 C25 -5.7(11) . . . . ?
C22 C23 O4 C24 90.6(8) . . . . ?
C18 C23 O4 C24 -90.6(8) . . . . ?
C22 C21 O5 C26 169.8(7) . . . . ?
C20 C21 O5 C26 -12.2(11) . . . . ?
C28 C29 O6 C34 90.2(8) . . . . ?
C30 C29 O6 C34 -91.6(8) . . . . ?
C32 C31 O7 C35 -10.8(11) . . . . ?
C30 C31 O7 C35 168.8(7) . . . . ?
C32 C33 O8 C36 -16.6(10) . . . . ?
C28 C33 O8 C36 164.4(7) . . . . ?

_refine_diff_density_max         0.801
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_1_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2365197'
loop_
_audit_author_name
_audit_author_address
'Xueyu Zhu'
;Northeastern University
China
;
_audit_update_record             
;
2024-06-24 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H42 O8, C6 H7 N'
_chemical_formula_sum            'C43 H49 N O8'
_chemical_formula_weight         707.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.763
_cell_length_b                   13.376
_cell_length_c                   15.636
_cell_angle_alpha                111.14
_cell_angle_beta                 97.45
_cell_angle_gamma                107.23
_cell_volume                     1933.4
_cell_formula_units_Z            2
_cell_measurement_reflns_used    223
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      3.82
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 56944 reflections, Rint = 0.3008
 (6218 with I > 3sig(I), Rint = 0.1597)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.2228
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            6726
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        66.432
_diffrn_reflns_theta_max         66.432
_diffrn_reflns_theta_min         3.143
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2935
_reflns_number_total             6726
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         6726
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0935
_refine_ls_restrained_S_all      0.944
_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)+(0.1234P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2342
_refine_ls_wR_factor_ref         0.2873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N1, C43, C42, C41, C40, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
N1 \\sim C43 \\sim C42 \\sim C41 \\sim C40 \\sim C39 \\sim C38: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C20(H20A,H20B), C27(H27A,H27B), C35(H35A,H35B), C37(H37A,H37B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C22(H22), C24(H24), C25(H25), C30(H30), C31(H31), C34(H34),
 C39(H39), C41(H41), C42(H42), C43(H43)
4.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C36(H36A,H36B,
 H36C), C38(H38A,H38B,H38C)
;
_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 0.4722(6) 0.3007(5) 0.3602(4) 0.1027(17) Uani 1 1 d . . . . .
H1A H 0.3836 0.2567 0.3174 0.154 Uiso 1 1 calc R U . . .
H1B H 0.5374 0.2784 0.3294 0.154 Uiso 1 1 calc R U . . .
H1C H 0.4918 0.3814 0.3776 0.154 Uiso 1 1 calc R U . . .
C2 C 0.3877(5) 0.3025(4) 0.4950(3) 0.0699(11) Uani 1 1 d . . . . .
C3 C 0.3063(5) 0.3592(4) 0.4770(3) 0.0711(12) Uani 1 1 d . . . . .
H3 H 0.3079 0.3800 0.4263 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2223(5) 0.3849(4) 0.5343(3) 0.0686(11) Uani 1 1 d . . . . .
C5 C 0.2155(4) 0.3511(3) 0.6094(3) 0.0636(10) Uani 1 1 d . . . . .
C6 C 0.2955(4) 0.2902(3) 0.6206(3) 0.0656(11) Uani 1 1 d . . . . .
C7 C 0.3869(4) 0.2672(4) 0.5679(3) 0.0661(11) Uani 1 1 d . . . . .
C8 C 0.1578(6) 0.4924(5) 0.4553(4) 0.0933(15) Uani 1 1 d . . . . .
H8A H 0.1411 0.4338 0.3927 0.140 Uiso 1 1 calc R U . . .
H8B H 0.2492 0.5463 0.4753 0.140 Uiso 1 1 calc R U . . .
H8C H 0.0970 0.5322 0.4543 0.140 Uiso 1 1 calc R U . . .
C9 C 0.1888(6) 0.1425(4) 0.6631(4) 0.1020(18) Uani 1 1 d . . . . .
H9A H 0.2088 0.0881 0.6125 0.153 Uiso 1 1 calc R U . . .
H9B H 0.1019 0.1432 0.6405 0.153 Uiso 1 1 calc R U . . .
H9C H 0.1883 0.1206 0.7151 0.153 Uiso 1 1 calc R U . . .
C10 C 0.1294(4) 0.3813(4) 0.6776(3) 0.0681(11) Uani 1 1 d . . . . .
H10A H 0.0722 0.4149 0.6541 0.082 Uiso 1 1 calc R U . . .
H10B H 0.0712 0.3109 0.6784 0.082 Uiso 1 1 calc R U . . .
C11 C 0.2120(4) 0.4654(3) 0.7791(3) 0.0637(10) Uani 1 1 d . . . . .
C12 C 0.2152(4) 0.4345(4) 0.8556(3) 0.0679(11) Uani 1 1 d . . . . .
C13 C 0.2984(5) 0.5116(4) 0.9458(3) 0.0728(12) Uani 1 1 d . . . . .
H13 H 0.2965 0.4908 0.9964 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3848(5) 0.6204(4) 0.9599(3) 0.0693(11) Uani 1 1 d . . . . .
C15 C 0.3855(4) 0.6558(4) 0.8865(3) 0.0652(11) Uani 1 1 d . . . . .
C16 C 0.2946(4) 0.5780(4) 0.7990(3) 0.0663(11) Uani 1 1 d . . . . .
C17 C 0.1903(6) 0.6601(4) 0.7170(4) 0.0968(16) Uani 1 1 d . . . . .
H17A H 0.1820 0.6712 0.6595 0.145 Uiso 1 1 calc R U . . .
H17B H 0.2160 0.7330 0.7707 0.145 Uiso 1 1 calc R U . . .
H17C H 0.1054 0.6085 0.7155 0.145 Uiso 1 1 calc R U . . .
C18 C 0.1451(6) 0.2833(5) 0.9078(4) 0.1055(18) Uani 1 1 d . . . . .
H18A H 0.0891 0.2030 0.8821 0.158 Uiso 1 1 calc R U . . .
H18B H 0.1182 0.3260 0.9611 0.158 Uiso 1 1 calc R U . . .
H18C H 0.2376 0.2929 0.9281 0.158 Uiso 1 1 calc R U . . .
C19 C 0.4686(6) 0.6708(5) 1.1252(3) 0.1033(18) Uani 1 1 d . . . . .
H19A H 0.4922 0.6043 1.1149 0.155 Uiso 1 1 calc R U . . .
H19B H 0.3786 0.6542 1.1326 0.155 Uiso 1 1 calc R U . . .
H19C H 0.5304 0.7349 1.1816 0.155 Uiso 1 1 calc R U . . .
C20 C 0.4881(4) 0.7693(4) 0.8996(3) 0.0713(12) Uani 1 1 d . . . . .
H20A H 0.5084 0.8255 0.9647 0.086 Uiso 1 1 calc R U . . .
H20B H 0.4498 0.7978 0.8580 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6188(5) 0.7573(4) 0.8778(3) 0.0673(11) Uani 1 1 d . . . . .
C22 C 0.6307(5) 0.6505(4) 0.8416(3) 0.0687(11) Uani 1 1 d . . . . .
H22 H 0.5585 0.5858 0.8332 0.082 Uiso 1 1 calc R U . . .
C23 C 0.7470(5) 0.6360(4) 0.8172(3) 0.0683(11) Uani 1 1 d . . . . .
C24 C 0.8529(5) 0.7333(4) 0.8305(3) 0.0786(13) Uani 1 1 d . . . . .
H24 H 0.9311 0.7261 0.8146 0.094 Uiso 1 1 calc R U . . .
C25 C 0.8451(5) 0.8419(4) 0.8672(4) 0.0837(14) Uani 1 1 d . . . . .
H25 H 0.9178 0.9067 0.8762 0.100 Uiso 1 1 calc R U . . .
C26 C 0.7281(5) 0.8531(3) 0.8903(3) 0.0691(11) Uani 1 1 d . . . . .
C27 C 0.8199(6) 1.0586(4) 0.9403(4) 0.0995(17) Uani 1 1 d . . . . .
H27A H 0.8429 1.0540 0.8814 0.119 Uiso 1 1 calc R U . . .
H27B H 0.8985 1.0677 0.9849 0.119 Uiso 1 1 calc R U . . .
C28 C 0.7764(7) 1.1587(4) 0.9807(5) 0.122(2) Uani 1 1 d . . . . .
H28A H 0.6995 1.1494 0.9356 0.183 Uiso 1 1 calc R U . . .
H28B H 0.8490 1.2291 0.9938 0.183 Uiso 1 1 calc R U . . .
H28C H 0.7529 1.1618 1.0385 0.183 Uiso 1 1 calc R U . . .
C29 C 0.7465(5) 0.5175(4) 0.7750(3) 0.0688(11) Uani 1 1 d . . . . .
C30 C 0.8516(5) 0.4864(4) 0.8021(3) 0.0763(12) Uani 1 1 d . . . . .
H30 H 0.9308 0.5432 0.8462 0.092 Uiso 1 1 calc R U . . .
C31 C 0.8414(5) 0.3715(4) 0.7648(3) 0.0783(13) Uani 1 1 d . . . . .
H31 H 0.9133 0.3523 0.7838 0.094 Uiso 1 1 calc R U . . .
C32 C 0.7229(5) 0.2855(4) 0.6988(3) 0.0700(11) Uani 1 1 d . . . . .
C33 C 0.6172(4) 0.3146(4) 0.6681(3) 0.0668(11) Uani 1 1 d . . . . .
C34 C 0.6320(5) 0.4292(4) 0.7058(3) 0.0694(11) Uani 1 1 d . . . . .
H34 H 0.5621 0.4488 0.6840 0.083 Uiso 1 1 calc R U . . .
C35 C 0.7992(6) 0.1342(4) 0.6982(4) 0.0986(16) Uani 1 1 d . . . . .
H35A H 0.8096 0.1570 0.7659 0.118 Uiso 1 1 calc R U . . .
H35B H 0.8856 0.1707 0.6890 0.118 Uiso 1 1 calc R U . . .
C36 C 0.7558(7) 0.0089(5) 0.6490(6) 0.136(2) Uani 1 1 d . . . . .
H36A H 0.7440 -0.0133 0.5820 0.204 Uiso 1 1 calc R U . . .
H36B H 0.6718 -0.0269 0.6603 0.204 Uiso 1 1 calc R U . . .
H36C H 0.8229 -0.0156 0.6724 0.204 Uiso 1 1 calc R U . . .
C37 C 0.4877(5) 0.2195(4) 0.5951(3) 0.0713(12) Uani 1 1 d . . . . .
H37A H 0.5104 0.1767 0.5386 0.086 Uiso 1 1 calc R U . . .
H37B H 0.4475 0.1662 0.6215 0.086 Uiso 1 1 calc R U . . .
C38 C 0.1683(13) 0.8184(8) 0.5379(7) 0.209(4) Uani 1 1 d . U . . .
H38A H 0.0799 0.7599 0.5178 0.313 Uiso 1 1 calc R U . . .
H38B H 0.2315 0.7832 0.5180 0.313 Uiso 1 1 calc R U . . .
H38C H 0.1672 0.8715 0.5100 0.313 Uiso 1 1 calc R U . . .
C39 C 0.0963(9) 0.8785(6) 0.6819(7) 0.141(2) Uani 1 1 d . U . . .
H39 H 0.0075 0.8380 0.6450 0.169 Uiso 1 1 calc R U . . .
C40 C 0.2066(11) 0.8778(6) 0.6369(6) 0.131(2) Uani 1 1 d . U . . .
C41 C 0.3295(11) 0.9362(7) 0.6970(8) 0.151(2) Uani 1 1 d . U . . .
H41 H 0.4018 0.9349 0.6705 0.181 Uiso 1 1 calc R U . . .
C42 C 0.3590(12) 0.9944(8) 0.7878(8) 0.174(3) Uani 1 1 d . U . . .
H42 H 0.4475 1.0356 0.8251 0.209 Uiso 1 1 calc R U . . .
C43 C 0.2523(12) 0.9910(8) 0.8244(7) 0.162(3) Uani 1 1 d . U . . .
H43 H 0.2712 1.0301 0.8901 0.194 Uiso 1 1 calc R U . . .
N1 N 0.1222(8) 0.9376(6) 0.7768(6) 0.148(2) Uani 1 1 d . U . . .
O1 O 0.4780(3) 0.2795(3) 0.4434(2) 0.0830(9) Uani 1 1 d . . . . .
O2 O 0.1375(3) 0.4403(3) 0.5198(2) 0.0794(9) Uani 1 1 d . . . . .
O3 O 0.2890(3) 0.2548(3) 0.6942(2) 0.0763(8) Uani 1 1 d . . . . .
O4 O 0.2913(3) 0.6116(2) 0.7249(2) 0.0749(8) Uani 1 1 d . . . . .
O5 O 0.1308(3) 0.3251(3) 0.8367(2) 0.0772(9) Uani 1 1 d . . . . .
O6 O 0.4752(3) 0.6986(3) 1.0457(2) 0.0860(10) Uani 1 1 d . . . . .
O7 O 0.7099(3) 0.9567(2) 0.9233(2) 0.0834(9) Uani 1 1 d . . . . .
O8 O 0.7015(3) 0.1698(3) 0.6616(2) 0.0843(9) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 O1 1.427(5) . ?
C2 C3 1.381(6) . ?
C2 C7 1.383(6) . ?
C2 O1 1.375(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 C5 1.405(5) . ?
C4 O2 1.378(5) . ?
C5 C6 1.384(6) . ?
C5 C10 1.526(5) . ?
C6 C7 1.395(6) . ?
C6 O3 1.396(4) . ?
C7 C37 1.500(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 O2 1.423(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 O3 1.425(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.526(6) . ?
C11 C12 1.399(5) . ?
C11 C16 1.397(6) . ?
C12 C13 1.390(6) . ?
C12 O5 1.373(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(6) . ?
C14 C15 1.390(6) . ?
C14 O6 1.374(5) . ?
C15 C16 1.391(6) . ?
C15 C20 1.513(6) . ?
C16 O4 1.385(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 O4 1.435(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 O5 1.422(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 O6 1.425(5) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.530(6) . ?
C21 C22 1.386(6) . ?
C21 C26 1.389(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(6) . ?
C23 C24 1.379(6) . ?
C23 C29 1.480(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.389(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(6) . ?
C26 O7 1.377(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.499(7) . ?
C27 O7 1.425(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.383(6) . ?
C29 C34 1.398(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.397(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.395(6) . ?
C32 C33 1.390(6) . ?
C32 O8 1.376(5) . ?
C33 C34 1.379(6) . ?
C33 C37 1.534(6) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.460(7) . ?
C35 O8 1.414(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C38 C40 1.396(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.457(11) . ?
C39 N1 1.350(10) . ?
C40 C41 1.334(11) . ?
C41 H41 0.9300 . ?
C41 C42 1.289(12) . ?
C42 H42 0.9300 . ?
C42 C43 1.345(13) . ?
C43 H43 0.9300 . ?
C43 N1 1.333(11) . ?

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 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
C3 C2 C7 122.4(4) . . ?
O1 C2 C3 122.6(4) . . ?
O1 C2 C7 115.0(4) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 120.8(4) . . ?
O2 C4 C3 122.9(4) . . ?
O2 C4 C5 116.2(3) . . ?
C4 C5 C10 123.2(4) . . ?
C6 C5 C4 116.1(4) . . ?
C6 C5 C10 120.7(4) . . ?
C5 C6 C7 125.3(4) . . ?
C5 C6 O3 116.8(4) . . ?
C7 C6 O3 117.7(4) . . ?
C2 C7 C6 115.3(4) . . ?
C2 C7 C37 122.1(4) . . ?
C6 C7 C37 122.3(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
C5 C10 H10A 108.9 . . ?
C5 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 C5 113.5(3) . . ?
C11 C10 H10A 108.9 . . ?
C11 C10 H10B 108.9 . . ?
C12 C11 C10 123.2(4) . . ?
C16 C11 C10 120.4(4) . . ?
C16 C11 C12 116.4(4) . . ?
C13 C12 C11 121.3(4) . . ?
O5 C12 C11 116.4(4) . . ?
O5 C12 C13 122.3(4) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 121.5(4) . . ?
O6 C14 C13 122.8(4) . . ?
O6 C14 C15 115.7(4) . . ?
C14 C15 C16 116.7(4) . . ?
C14 C15 C20 121.2(4) . . ?
C16 C15 C20 121.9(4) . . ?
C15 C16 C11 124.3(4) . . ?
O4 C16 C11 117.6(4) . . ?
O4 C16 C15 118.0(4) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O5 C18 H18A 109.5 . . ?
O5 C18 H18B 109.5 . . ?
O5 C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
C15 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
C15 C20 C21 112.0(3) . . ?
H20A C20 H20B 107.9 . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 C26 117.7(4) . . ?
C26 C21 C20 120.8(4) . . ?
C21 C22 H22 118.6 . . ?
C21 C22 C23 122.8(4) . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C29 118.3(4) . . ?
C24 C23 C22 117.5(4) . . ?
C24 C23 C29 124.1(4) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(4) . . ?
C25 C24 H24 119.3 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 C21 121.0(4) . . ?
O7 C26 C21 115.6(4) . . ?
O7 C26 C25 123.3(4) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
O7 C27 H27A 110.2 . . ?
O7 C27 H27B 110.2 . . ?
O7 C27 C28 107.4(5) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C23 124.0(4) . . ?
C30 C29 C34 116.9(4) . . ?
C34 C29 C23 119.1(4) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.7(5) . . ?
C32 C31 H31 120.1 . . ?
C33 C32 C31 120.1(4) . . ?
O8 C32 C31 123.8(4) . . ?
O8 C32 C33 116.1(4) . . ?
C32 C33 C37 119.6(4) . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 C37 122.0(4) . . ?
C29 C34 H34 118.3 . . ?
C33 C34 C29 123.4(4) . . ?
C33 C34 H34 118.3 . . ?
H35A C35 H35B 108.3 . . ?
C36 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
O8 C35 H35A 109.9 . . ?
O8 C35 H35B 109.9 . . ?
O8 C35 C36 109.1(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C7 C37 C33 112.2(4) . . ?
C7 C37 H37A 109.2 . . ?
C7 C37 H37B 109.2 . . ?
C33 C37 H37A 109.2 . . ?
C33 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C38 H38A 109.5 . . ?
C40 C38 H38B 109.5 . . ?
C40 C38 H38C 109.5 . . ?
C40 C39 H39 119.8 . . ?
N1 C39 H39 119.8 . . ?
N1 C39 C40 120.4(9) . . ?
C38 C40 C39 115.6(10) . . ?
C41 C40 C38 129.8(11) . . ?
C41 C40 C39 114.5(9) . . ?
C40 C41 H41 116.4 . . ?
C42 C41 C40 127.2(11) . . ?
C42 C41 H41 116.4 . . ?
C41 C42 H42 122.5 . . ?
C41 C42 C43 115.0(12) . . ?
C43 C42 H42 122.5 . . ?
C42 C43 H43 116.5 . . ?
N1 C43 C42 127.0(11) . . ?
N1 C43 H43 116.5 . . ?
C43 N1 C39 115.8(8) . . ?
C2 O1 C1 117.7(4) . . ?
C4 O2 C8 117.3(3) . . ?
C6 O3 C9 111.8(4) . . ?
C16 O4 C17 112.2(3) . . ?
C12 O5 C18 118.4(4) . . ?
C14 O6 C19 117.6(4) . . ?
C26 O7 C27 118.2(4) . . ?
C32 O8 C35 118.5(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
C2 C3 C4 C5 -1.9(7) . . . . ?
C2 C3 C4 O2 -179.4(4) . . . . ?
C2 C7 C37 C33 87.5(5) . . . . ?
C3 C2 C7 C6 1.5(6) . . . . ?
C3 C2 C7 C37 -172.0(4) . . . . ?
C3 C2 O1 C1 -9.0(6) . . . . ?
C3 C4 C5 C6 -0.9(6) . . . . ?
C3 C4 C5 C10 177.3(4) . . . . ?
C3 C4 O2 C8 -12.6(6) . . . . ?
C4 C5 C6 C7 4.4(6) . . . . ?
C4 C5 C6 O3 -179.3(4) . . . . ?
C4 C5 C10 C11 -112.4(5) . . . . ?
C5 C4 O2 C8 169.8(4) . . . . ?
C5 C6 C7 C2 -4.7(6) . . . . ?
C5 C6 C7 C37 168.8(4) . . . . ?
C5 C6 O3 C9 91.1(5) . . . . ?
C5 C10 C11 C12 -112.1(4) . . . . ?
C5 C10 C11 C16 64.8(5) . . . . ?
C6 C5 C10 C11 65.8(5) . . . . ?
C6 C7 C37 C33 -85.6(5) . . . . ?
C7 C2 C3 C4 1.6(7) . . . . ?
C7 C2 O1 C1 172.4(4) . . . . ?
C7 C6 O3 C9 -92.3(5) . . . . ?
C10 C5 C6 C7 -173.9(4) . . . . ?
C10 C5 C6 O3 2.4(6) . . . . ?
C10 C11 C12 C13 175.8(4) . . . . ?
C10 C11 C12 O5 -4.9(6) . . . . ?
C10 C11 C16 C15 -171.7(4) . . . . ?
C10 C11 C16 O4 4.1(6) . . . . ?
C11 C12 C13 C14 -2.7(7) . . . . ?
C11 C12 O5 C18 170.5(4) . . . . ?
C11 C16 O4 C17 89.6(5) . . . . ?
C12 C11 C16 C15 5.4(6) . . . . ?
C12 C11 C16 O4 -178.7(4) . . . . ?
C12 C13 C14 C15 2.9(7) . . . . ?
C12 C13 C14 O6 -176.3(4) . . . . ?
C13 C12 O5 C18 -10.3(6) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C13 C14 C15 C20 -174.3(4) . . . . ?
C13 C14 O6 C19 -7.0(6) . . . . ?
C14 C15 C16 C11 -5.3(6) . . . . ?
C14 C15 C16 O4 178.9(4) . . . . ?
C14 C15 C20 C21 87.2(5) . . . . ?
C15 C14 O6 C19 173.8(4) . . . . ?
C15 C16 O4 C17 -94.3(5) . . . . ?
C15 C20 C21 C22 5.7(6) . . . . ?
C15 C20 C21 C26 -176.7(4) . . . . ?
C16 C11 C12 C13 -1.2(6) . . . . ?
C16 C11 C12 O5 178.0(4) . . . . ?
C16 C15 C20 C21 -87.8(5) . . . . ?
C20 C15 C16 C11 169.9(4) . . . . ?
C20 C15 C16 O4 -5.9(6) . . . . ?
C20 C21 C22 C23 177.3(4) . . . . ?
C20 C21 C26 C25 -177.6(4) . . . . ?
C20 C21 C26 O7 0.3(6) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C21 C22 C23 C29 -177.1(4) . . . . ?
C21 C26 O7 C27 178.1(4) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C22 C21 C26 O7 177.9(4) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C22 C23 C29 C30 -134.9(5) . . . . ?
C22 C23 C29 C34 42.6(6) . . . . ?
C23 C24 C25 C26 -0.6(8) . . . . ?
C23 C29 C30 C31 175.1(4) . . . . ?
C23 C29 C34 C33 -174.3(4) . . . . ?
C24 C23 C29 C30 48.0(7) . . . . ?
C24 C23 C29 C34 -134.5(5) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?
C24 C25 C26 O7 -177.3(4) . . . . ?
C25 C26 O7 C27 -4.0(7) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C28 C27 O7 C26 -176.9(5) . . . . ?
C29 C23 C24 C25 177.4(5) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C30 C29 C34 C33 3.4(6) . . . . ?
C30 C31 C32 C33 2.1(6) . . . . ?
C30 C31 C32 O8 -176.9(4) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C31 C32 C33 C37 179.6(4) . . . . ?
C31 C32 O8 C35 6.1(6) . . . . ?
C32 C33 C34 C29 -1.6(6) . . . . ?
C32 C33 C37 C7 -178.0(4) . . . . ?
C33 C32 O8 C35 -172.9(4) . . . . ?
C34 C29 C30 C31 -2.4(6) . . . . ?
C34 C33 C37 C7 2.8(6) . . . . ?
C36 C35 O8 C32 179.8(5) . . . . ?
C37 C33 C34 C29 177.6(4) . . . . ?
C38 C40 C41 C42 176.3(9) . . . . ?
C39 C40 C41 C42 -2.3(12) . . . . ?
C40 C39 N1 C43 -1.4(11) . . . . ?
C40 C41 C42 C43 2.5(15) . . . . ?
C41 C42 C43 N1 -2.2(15) . . . . ?
C42 C43 N1 C39 1.7(14) . . . . ?
N1 C39 C40 C38 -177.2(7) . . . . ?
N1 C39 C40 C41 1.7(10) . . . . ?
O1 C2 C3 C4 -176.8(4) . . . . ?
O1 C2 C7 C6 -180.0(4) . . . . ?
O1 C2 C7 C37 6.6(6) . . . . ?
O2 C4 C5 C6 176.7(4) . . . . ?
O2 C4 C5 C10 -5.0(6) . . . . ?
O3 C6 C7 C2 179.1(4) . . . . ?
O3 C6 C7 C37 -7.5(6) . . . . ?
O5 C12 C13 C14 178.1(4) . . . . ?
O6 C14 C15 C16 -179.8(4) . . . . ?
O6 C14 C15 C20 4.9(6) . . . . ?
O8 C32 C33 C34 177.9(4) . . . . ?
O8 C32 C33 C37 -1.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2370420'
loop_
_audit_author_name
_audit_author_address
'Xueyu Zhu' 'Northeastern University'
_audit_update_record             
;
2024-07-13 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2024-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C37 H42 O8), 4(C5 H5 N)'
_chemical_formula_sum            'C168 H188 N4 O32'
_chemical_formula_weight         2775.21
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3225(5)
_cell_length_b                   21.3606(8)
_cell_length_c                   15.8054(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.844(2)
_cell_angle_gamma                90
_cell_volume                     4548.3(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6265
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      61.480
_cell_measurement_theta_min      3.280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1199 before and 0.0705 after correction. The Ratio of minimum to maximum transmission is 0.6296. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_density_diffrn    1.013
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36297
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.658
_diffrn_reflns_theta_max         66.658
_diffrn_reflns_theta_min         3.622
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4588
_reflns_number_total             8014
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1209P)²+0.6680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C39 = C39-C40 = C40-C41 = C41-C42 = C42-N1 = N1-C38
 1.39 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C38) \\sim Ueq, Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C15(H15a,H15b), C17(H17a,H17b), C27(H27a,H27b), C37(H37a,H37b)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C14(H14), C22(H22), C32(H32),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42)
4.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C16(H16a,H16b,H16c), C24(H24a,H24b,H24c), C25(H25a,H25b,
 H25c), C26(H26a,H26b,H26c), C34(H34a,H34b,H34c), C35(H35a,H35b,H35c), C36(H36a,
 H36b,H36c)
;
_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 0.0192(3) 0.8814(3) 0.2233(4) 0.167(3) Uani 1 1 d . . . . .
H1A H 0.0224 0.8693 0.1658 0.251 Uiso 1 1 calc GR . . . .
H1B H -0.0269 0.9153 0.2156 0.251 Uiso 1 1 calc GR . . . .
H1C H -0.0024 0.8464 0.2500 0.251 Uiso 1 1 calc GR . . . .
C2 C 0.1203(3) 0.9019(2) 0.2836(3) 0.1299(18) Uani 1 1 d . . . . .
H2A H 0.1414 0.9387 0.2591 0.156 Uiso 1 1 calc R . . . .
H2B H 0.1190 0.9119 0.3431 0.156 Uiso 1 1 calc R . . . .
C3 C 0.2843(2) 0.85878(15) 0.33832(19) 0.0675(8) Uani 1 1 d . . . . .
C4 C 0.3272(3) 0.91426(15) 0.3770(2) 0.0828(10) Uani 1 1 d . . . . .
H4 H 0.2883 0.9501 0.3690 0.099 Uiso 1 1 calc R . . . .
C5 C 0.4271(3) 0.91744(14) 0.4273(2) 0.0733(9) Uani 1 1 d . . . . .
H5 H 0.4542 0.9553 0.4533 0.088 Uiso 1 1 calc R . . . .
C6 C 0.4874(2) 0.86507(12) 0.43958(16) 0.0537(7) Uani 1 1 d . . . . .
C7 C 0.4430(2) 0.81004(12) 0.39744(15) 0.0521(6) Uani 1 1 d . . . . .
H7 H 0.4828 0.7748 0.4034 0.062 Uiso 1 1 calc R . . . .
C8 C 0.3432(2) 0.80483(12) 0.34723(15) 0.0531(6) Uani 1 1 d . . . . .
C9 C 0.5945(2) 0.86560(12) 0.49556(16) 0.0528(6) Uani 1 1 d . . . . .
C10 C 0.6540(2) 0.91815(13) 0.50511(19) 0.0643(8) Uani 1 1 d . . . . .
H10 H 0.6268 0.9549 0.4755 0.077 Uiso 1 1 calc R . . . .
C11 C 0.7532(2) 0.91669(14) 0.5580(2) 0.0693(8) Uani 1 1 d . . . . .
H11 H 0.7917 0.9526 0.5646 0.083 Uiso 1 1 calc R . . . .
C12 C 0.7955(2) 0.86216(14) 0.60110(17) 0.0609(7) Uani 1 1 d . . . . .
C13 C 0.7384(2) 0.80765(13) 0.59182(15) 0.0524(6) Uani 1 1 d . . . . .
C14 C 0.6395(2) 0.81135(12) 0.54084(15) 0.0521(6) Uani 1 1 d . . . . .
H14 H 0.6004 0.7759 0.5362 0.063 Uiso 1 1 calc R . . . .
C15 C 0.9547(3) 0.9104(2) 0.6693(3) 0.1217(17) Uani 1 1 d . . . . .
H15A H 0.9272 0.9436 0.6955 0.146 Uiso 1 1 calc R . . . .
H15B H 0.9597 0.9253 0.6130 0.146 Uiso 1 1 calc R . . . .
C16 C 1.0551(3) 0.8917(3) 0.7326(4) 0.160(2) Uani 1 1 d . . . . .
H16A H 1.0796 0.8570 0.7078 0.239 Uiso 1 1 calc GR . . . .
H16B H 1.0500 0.8798 0.7895 0.239 Uiso 1 1 calc GR . . . .
H16C H 1.1001 0.9264 0.7412 0.239 Uiso 1 1 calc GR . . . .
C17 C 0.7862(2) 0.74744(14) 0.63586(17) 0.0621(7) Uani 1 1 d . . . . .
H17A H 0.8297 0.7320 0.6050 0.074 Uiso 1 1 calc R . . . .
H17B H 0.8267 0.7561 0.6977 0.074 Uiso 1 1 calc R . . . .
C18 C 0.7118(2) 0.69715(13) 0.63475(15) 0.0553(7) Uani 1 1 d . . . . .
C19 C 0.6714(2) 0.65719(13) 0.56168(15) 0.0548(7) Uani 1 1 d . . . . .
C20 C 0.5933(2) 0.61678(12) 0.55236(15) 0.0559(7) Uani 1 1 d . . . . .
C21 C 0.5558(2) 0.61502(12) 0.62385(16) 0.0596(7) Uani 1 1 d . . . . .
C22 C 0.5957(2) 0.65216(13) 0.69893(16) 0.0611(7) Uani 1 1 d . . . . .
H22 H 0.5713 0.6495 0.7464 0.073 Uiso 1 1 calc R . . . .
C23 C 0.6718(2) 0.69342(13) 0.70372(16) 0.0568(7) Uani 1 1 d . . . . .
C24 C 0.6850(3) 0.72452(17) 0.85253(19) 0.0815(10) Uani 1 1 d . . . . .
H24A H 0.6155 0.7331 0.8376 0.122 Uiso 1 1 calc GR . . . .
H24B H 0.7226 0.7526 0.8991 0.122 Uiso 1 1 calc GR . . . .
H24C H 0.6983 0.6821 0.8732 0.122 Uiso 1 1 calc GR . . . .
C25 C 0.4313(3) 0.57619(19) 0.6795(2) 0.1003(13) Uani 1 1 d . . . . .
H25A H 0.3758 0.5480 0.6620 0.150 Uiso 1 1 calc GR . . . .
H25B H 0.4082 0.6181 0.6821 0.150 Uiso 1 1 calc GR . . . .
H25C H 0.4764 0.5644 0.7376 0.150 Uiso 1 1 calc GR . . . .
C26 C 0.7905(3) 0.6177(2) 0.5020(2) 0.1037(13) Uani 1 1 d . . . . .
H26A H 0.8106 0.6205 0.4500 0.156 Uiso 1 1 calc GR . . . .
H26B H 0.7693 0.5758 0.5076 0.156 Uiso 1 1 calc GR . . . .
H26C H 0.8455 0.6284 0.5548 0.156 Uiso 1 1 calc GR . . . .
C27 C 0.5480(2) 0.57829(13) 0.46684(15) 0.0630(8) Uani 1 1 d . . . . .
H27A H 0.5997 0.5529 0.4573 0.076 Uiso 1 1 calc R . . . .
H27B H 0.4988 0.5501 0.4754 0.076 Uiso 1 1 calc R . . . .
C28 C 0.4991(2) 0.61755(12) 0.38302(15) 0.0532(7) Uani 1 1 d . . . . .
C29 C 0.4177(2) 0.65501(12) 0.37514(15) 0.0520(7) Uani 1 1 d . . . . .
C30 C 0.3745(2) 0.69576(12) 0.30396(16) 0.0534(7) Uani 1 1 d . . . . .
C31 C 0.4139(2) 0.69536(13) 0.23412(15) 0.0567(7) Uani 1 1 d . . . . .
C32 C 0.4929(2) 0.65688(13) 0.23733(16) 0.0594(7) Uani 1 1 d . . . . .
H32 H 0.5168 0.6563 0.1895 0.071 Uiso 1 1 calc R . . . .
C33 C 0.5362(2) 0.61930(12) 0.31145(16) 0.0566(7) Uani 1 1 d . . . . .
C34 C 0.6607(3) 0.5861(2) 0.2517(3) 0.1075(14) Uani 1 1 d . . . . .
H34A H 0.6127 0.5774 0.1936 0.161 Uiso 1 1 calc GR . . . .
H34B H 0.7143 0.5567 0.2643 0.161 Uiso 1 1 calc GR . . . .
H34C H 0.6860 0.6278 0.2521 0.161 Uiso 1 1 calc GR . . . .
C35 C 0.3967(3) 0.73109(17) 0.08623(19) 0.0844(10) Uani 1 1 d . . . . .
H35A H 0.3582 0.7602 0.0418 0.127 Uiso 1 1 calc GR . . . .
H35B H 0.3840 0.6893 0.0628 0.127 Uiso 1 1 calc GR . . . .
H35C H 0.4660 0.7405 0.1011 0.127 Uiso 1 1 calc GR . . . .
C36 C 0.3006(3) 0.60979(19) 0.4322(2) 0.0930(11) Uani 1 1 d . . . . .
H36A H 0.2455 0.6212 0.3800 0.140 Uiso 1 1 calc GR . . . .
H36B H 0.2800 0.6098 0.4841 0.140 Uiso 1 1 calc GR . . . .
H36C H 0.3233 0.5687 0.4240 0.140 Uiso 1 1 calc GR . . . .
C37 C 0.2975(2) 0.74312(13) 0.30547(17) 0.0598(7) Uani 1 1 d . . . . .
H37A H 0.2580 0.7263 0.3394 0.072 Uiso 1 1 calc R . . . .
H37B H 0.2535 0.7506 0.2444 0.072 Uiso 1 1 calc R . . . .
C38 C 0.7085(4) 0.4591(3) 0.8304(4) 0.145(2) Uani 1 1 d D U . . .
H38 H 0.6486 0.4377 0.8084 0.174 Uiso 1 1 calc R . . . .
C39 C 0.7785(5) 0.4395(3) 0.9106(4) 0.163(2) Uani 1 1 d D . . . .
H39 H 0.7672 0.4041 0.9401 0.196 Uiso 1 1 calc R . . . .
C40 C 0.8658(4) 0.4733(3) 0.9460(3) 0.135(2) Uani 1 1 d D . . . .
H40 H 0.9137 0.4618 1.0002 0.162 Uiso 1 1 calc R . . . .
C41 C 0.8793(5) 0.5249(3) 0.8982(5) 0.146(2) Uani 1 1 d D U . . .
H41 H 0.9380 0.5474 0.9215 0.175 Uiso 1 1 calc R . . . .
C42 C 0.8105(6) 0.5449(3) 0.8175(5) 0.170(3) Uani 1 1 d D . . . .
H42 H 0.8214 0.5806 0.7885 0.204 Uiso 1 1 calc R . . . .
N1 N 0.7246(5) 0.5096(3) 0.7818(4) 0.193(3) Uani 1 1 d D . . . .
O1 O 0.89317(15) 0.85640(11) 0.65422(14) 0.0816(7) Uani 1 1 d . . . . .
O2 O 0.18589(17) 0.85155(12) 0.28844(16) 0.0916(7) Uani 1 1 d . . . . .
O3 O 0.36975(16) 0.73601(10) 0.16518(12) 0.0729(6) Uani 1 1 d . . . . .
O4 O 0.61517(17) 0.58111(9) 0.31824(12) 0.0727(6) Uani 1 1 d . . . . .
O5 O 0.37951(15) 0.65396(9) 0.44515(11) 0.0653(5) Uani 1 1 d . . . . .
O6 O 0.71017(15) 0.66033(10) 0.49235(11) 0.0664(6) Uani 1 1 d . . . . .
O7 O 0.48053(18) 0.57339(10) 0.61590(12) 0.0773(7) Uani 1 1 d . . . . .
O8 O 0.71282(16) 0.73307(9) 0.77468(11) 0.0715(6) 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
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.503(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O2 1.412(5) . ?
C3 C4 1.378(4) . ?
C3 C8 1.406(4) . ?
C3 O2 1.371(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 C7 1.393(4) . ?
C6 C9 1.488(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.385(4) . ?
C8 C37 1.519(4) . ?
C9 C10 1.386(4) . ?
C9 C14 1.399(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(4) . ?
C12 C13 1.401(4) . ?
C12 O1 1.371(3) . ?
C13 C14 1.374(4) . ?
C13 C17 1.511(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.501(6) . ?
C15 O1 1.422(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.509(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.395(4) . ?
C19 C20 1.380(4) . ?
C19 O6 1.388(3) . ?
C20 C21 1.407(4) . ?
C20 C27 1.526(3) . ?
C21 C22 1.380(4) . ?
C21 O7 1.370(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(4) . ?
C23 O8 1.369(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 O8 1.428(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 O7 1.411(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C26 O6 1.434(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.523(4) . ?
C28 C29 1.385(4) . ?
C28 C33 1.404(4) . ?
C29 C30 1.390(4) . ?
C29 O5 1.391(3) . ?
C30 C31 1.400(4) . ?
C30 C37 1.503(4) . ?
C31 C32 1.385(4) . ?
C31 O3 1.369(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(4) . ?
C33 O4 1.369(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C34 O4 1.418(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 O3 1.430(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 O5 1.433(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38 0.9300 . ?
C38 C39 1.3874(10) . ?
C38 N1 1.3885(10) . ?
C39 H39 0.9300 . ?
C39 C40 1.3869(10) . ?
C40 H40 0.9300 . ?
C40 C41 1.3862(10) . ?
C41 H41 0.9300 . ?
C41 C42 1.3879(10) . ?
C42 H42 0.9300 . ?
C42 N1 1.3885(10) . ?

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 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.6 . . ?
O2 C2 C1 107.0(4) . . ?
O2 C2 H2A 110.3 . . ?
O2 C2 H2B 110.3 . . ?
C4 C3 C8 119.9(3) . . ?
O2 C3 C4 124.6(3) . . ?
O2 C3 C8 115.5(3) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 C9 123.0(2) . . ?
C7 C6 C9 120.1(2) . . ?
C6 C7 H7 118.1 . . ?
C8 C7 C6 123.8(3) . . ?
C8 C7 H7 118.1 . . ?
C3 C8 C37 120.8(2) . . ?
C7 C8 C3 117.3(2) . . ?
C7 C8 C37 121.8(2) . . ?
C10 C9 C6 122.8(2) . . ?
C10 C9 C14 117.1(3) . . ?
C14 C9 C6 120.1(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.5(3) . . ?
O1 C12 C11 124.2(3) . . ?
O1 C12 C13 115.3(3) . . ?
C12 C13 C17 120.1(2) . . ?
C14 C13 C12 117.5(3) . . ?
C14 C13 C17 122.3(2) . . ?
C9 C14 H14 118.2 . . ?
C13 C14 C9 123.5(3) . . ?
C13 C14 H14 118.2 . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O1 C15 H15A 110.3 . . ?
O1 C15 H15B 110.3 . . ?
O1 C15 C16 107.2(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C17 H17A 109.0 . . ?
C13 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 C13 113.1(2) . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C19 C18 C17 122.6(2) . . ?
C19 C18 C23 116.6(3) . . ?
C23 C18 C17 120.5(2) . . ?
C20 C19 C18 124.4(2) . . ?
C20 C19 O6 118.2(2) . . ?
O6 C19 C18 117.4(2) . . ?
C19 C20 C21 116.6(2) . . ?
C19 C20 C27 121.1(2) . . ?
C21 C20 C27 122.2(3) . . ?
C22 C21 C20 121.1(3) . . ?
O7 C21 C20 116.6(2) . . ?
O7 C21 C22 122.4(2) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(2) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 121.2(2) . . ?
O8 C23 C18 115.4(3) . . ?
O8 C23 C22 123.4(2) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O8 C24 H24A 109.5 . . ?
O8 C24 H24B 109.5 . . ?
O8 C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C25 H25A 109.5 . . ?
O7 C25 H25B 109.5 . . ?
O7 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 C26 H26A 109.5 . . ?
O6 C26 H26B 109.5 . . ?
O6 C26 H26C 109.5 . . ?
C20 C27 H27A 108.8 . . ?
C20 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C20 113.9(2) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C29 C28 C27 121.4(2) . . ?
C29 C28 C33 116.7(2) . . ?
C33 C28 C27 121.9(3) . . ?
C28 C29 C30 124.3(2) . . ?
C28 C29 O5 117.8(2) . . ?
C30 C29 O5 117.8(2) . . ?
C29 C30 C31 116.5(3) . . ?
C29 C30 C37 122.4(2) . . ?
C31 C30 C37 120.8(2) . . ?
C32 C31 C30 121.2(2) . . ?
O3 C31 C30 115.0(3) . . ?
O3 C31 C32 123.8(2) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C28 121.0(3) . . ?
O4 C33 C28 116.7(2) . . ?
O4 C33 C32 122.3(2) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C35 H35A 109.5 . . ?
O3 C35 H35B 109.5 . . ?
O3 C35 H35C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C36 H36A 109.5 . . ?
O5 C36 H36B 109.5 . . ?
O5 C36 H36C 109.5 . . ?
C8 C37 H37A 109.1 . . ?
C8 C37 H37B 109.1 . . ?
C30 C37 C8 112.4(2) . . ?
C30 C37 H37A 109.1 . . ?
C30 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 H38 118.8 . . ?
C39 C38 N1 122.4(5) . . ?
N1 C38 H38 118.8 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(5) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 121.1 . . ?
C41 C40 C39 117.9(5) . . ?
C41 C40 H40 121.1 . . ?
C40 C41 H41 118.0 . . ?
C40 C41 C42 124.0(6) . . ?
C42 C41 H41 118.0 . . ?
C41 C42 H42 121.3 . . ?
C41 C42 N1 117.4(6) . . ?
N1 C42 H42 121.3 . . ?
C42 N1 C38 119.2(6) . . ?
C12 O1 C15 118.4(3) . . ?
C3 O2 C2 118.7(3) . . ?
C31 O3 C35 117.3(2) . . ?
C33 O4 C34 118.2(2) . . ?
C29 O5 C36 113.7(2) . . ?
C19 O6 C26 114.0(2) . . ?
C21 O7 C25 118.4(2) . . ?
C23 O8 C24 117.4(2) . . ?

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 O2 C3 178.6(4) . . . . ?
C3 C4 C5 C6 0.8(5) . . . . ?
C3 C8 C37 C30 166.8(2) . . . . ?
C4 C3 C8 C7 1.6(4) . . . . ?
C4 C3 C8 C37 179.8(3) . . . . ?
C4 C3 O2 C2 -7.4(5) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C4 C5 C6 C9 -178.0(3) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C5 C6 C9 C10 -31.2(4) . . . . ?
C5 C6 C9 C14 149.3(3) . . . . ?
C6 C7 C8 C3 0.5(4) . . . . ?
C6 C7 C8 C37 -177.6(2) . . . . ?
C6 C9 C10 C11 179.8(3) . . . . ?
C6 C9 C14 C13 178.2(2) . . . . ?
C7 C6 C9 C10 149.6(2) . . . . ?
C7 C6 C9 C14 -29.9(4) . . . . ?
C7 C8 C37 C30 -15.1(3) . . . . ?
C8 C3 C4 C5 -2.3(5) . . . . ?
C8 C3 O2 C2 174.0(3) . . . . ?
C9 C6 C7 C8 177.3(2) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C9 C14 C13 -1.3(4) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C10 C11 C12 O1 179.5(3) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
C11 C12 C13 C17 177.3(2) . . . . ?
C11 C12 O1 C15 2.6(5) . . . . ?
C12 C13 C14 C9 2.5(4) . . . . ?
C12 C13 C17 C18 168.7(2) . . . . ?
C13 C12 O1 C15 -177.8(3) . . . . ?
C13 C17 C18 C19 85.0(3) . . . . ?
C13 C17 C18 C23 -87.7(3) . . . . ?
C14 C9 C10 C11 -0.7(4) . . . . ?
C14 C13 C17 C18 -12.2(3) . . . . ?
C16 C15 O1 C12 177.2(4) . . . . ?
C17 C13 C14 C9 -176.6(2) . . . . ?
C17 C18 C19 C20 -170.4(3) . . . . ?
C17 C18 C19 O6 7.0(4) . . . . ?
C17 C18 C23 C22 172.8(3) . . . . ?
C17 C18 C23 O8 -7.0(4) . . . . ?
C18 C19 C20 C21 -2.5(4) . . . . ?
C18 C19 C20 C27 175.1(2) . . . . ?
C18 C19 O6 C26 91.5(3) . . . . ?
C18 C23 O8 C24 -170.8(3) . . . . ?
C19 C18 C23 C22 -0.3(4) . . . . ?
C19 C18 C23 O8 179.9(2) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C19 C20 C21 O7 -177.9(2) . . . . ?
C19 C20 C27 C28 -63.9(4) . . . . ?
C20 C19 O6 C26 -91.0(3) . . . . ?
C20 C21 C22 C23 2.0(4) . . . . ?
C20 C21 O7 C25 -171.2(3) . . . . ?
C20 C27 C28 C29 -63.3(3) . . . . ?
C20 C27 C28 C33 114.5(3) . . . . ?
C21 C20 C27 C28 113.6(3) . . . . ?
C21 C22 C23 C18 -1.9(4) . . . . ?
C21 C22 C23 O8 177.9(3) . . . . ?
C22 C21 O7 C25 10.8(4) . . . . ?
C22 C23 O8 C24 9.4(4) . . . . ?
C23 C18 C19 C20 2.6(4) . . . . ?
C23 C18 C19 O6 179.9(2) . . . . ?
C27 C20 C21 C22 -177.4(3) . . . . ?
C27 C20 C21 O7 4.6(4) . . . . ?
C27 C28 C29 C30 174.6(2) . . . . ?
C27 C28 C29 O5 -2.3(4) . . . . ?
C27 C28 C33 C32 -177.7(2) . . . . ?
C27 C28 C33 O4 3.7(4) . . . . ?
C28 C29 C30 C31 3.8(4) . . . . ?
C28 C29 C30 C37 -169.6(2) . . . . ?
C28 C29 O5 C36 -93.2(3) . . . . ?
C28 C33 O4 C34 -173.9(3) . . . . ?
C29 C28 C33 C32 0.1(4) . . . . ?
C29 C28 C33 O4 -178.4(2) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C29 C30 C31 O3 180.0(2) . . . . ?
C29 C30 C37 C8 88.6(3) . . . . ?
C30 C29 O5 C36 89.8(3) . . . . ?
C30 C31 C32 C33 -1.9(4) . . . . ?
C30 C31 O3 C35 -170.9(3) . . . . ?
C31 C30 C37 C8 -84.5(3) . . . . ?
C31 C32 C33 C28 2.4(4) . . . . ?
C31 C32 C33 O4 -179.1(2) . . . . ?
C32 C31 O3 C35 10.1(4) . . . . ?
C32 C33 O4 C34 7.6(4) . . . . ?
C33 C28 C29 C30 -3.3(4) . . . . ?
C33 C28 C29 O5 179.9(2) . . . . ?
C37 C30 C31 C32 172.4(2) . . . . ?
C37 C30 C31 O3 -6.5(4) . . . . ?
C38 C39 C40 C41 -1.1(8) . . . . ?
C39 C38 N1 C42 -5.0(9) . . . . ?
C39 C40 C41 C42 0.6(9) . . . . ?
C40 C41 C42 N1 -2.2(10) . . . . ?
C41 C42 N1 C38 4.2(9) . . . . ?
N1 C38 C39 C40 3.4(9) . . . . ?
O1 C12 C13 C14 178.6(2) . . . . ?
O1 C12 C13 C17 -2.3(3) . . . . ?
O2 C3 C4 C5 179.2(3) . . . . ?
O2 C3 C8 C7 -179.7(2) . . . . ?
O2 C3 C8 C37 -1.5(4) . . . . ?
O3 C31 C32 C33 177.0(2) . . . . ?
O5 C29 C30 C31 -179.4(2) . . . . ?
O5 C29 C30 C37 7.2(4) . . . . ?
O6 C19 C20 C21 -179.8(2) . . . . ?
O6 C19 C20 C27 -2.3(4) . . . . ?
O7 C21 C22 C23 179.9(3) . . . . ?

_platon_squeeze_details          ?
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 0.000 0.000 -0.014 1050 260 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
