# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mo_40612a
_database_code_depnum_ccdc_archive 'CCDC 1904897'
loop_
_audit_author_name
_audit_author_address
wo
;Shanghai Advanced Research Institute Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H46 N2 O10'
_chemical_formula_weight         750.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.701(6)
_cell_length_b                   8.299(3)
_cell_length_c                   23.480(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.537(4)
_cell_angle_gamma                90
_cell_volume                     3815(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2097
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      20.51

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.093
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23542
_diffrn_reflns_av_unetI/netI     0.1225
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.080
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7494
_reflns_number_gt                3452
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1268P)²] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0039(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7494
_refine_ls_number_parameters     512
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1786
_refine_ls_R_factor_gt           0.0831
_refine_ls_wR_factor_ref         0.2594
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.20736(18) 1.1465(4) 0.05570(16) 0.0368(9) Uani 1 1 d D . . . .
N2 N 0.20810(18) 0.5031(4) 0.05513(17) 0.0395(9) Uani 1 1 d D . . . .
O1 O 0.14427(16) 1.2100(4) 0.01356(16) 0.0465(8) Uani 1 1 d D . . . .
O2 O 0.27375(17) 0.4360(4) 0.07992(17) 0.0557(10) Uani 1 1 d D . . . .
O3 O 0.27200(15) 0.8680(4) 0.22743(14) 0.0497(9) Uani 1 1 d . . . . .
O4 O 0.55354(15) 0.8445(4) 0.31792(15) 0.0486(9) Uani 1 1 d . . . . .
O5 O 0.4631(2) 0.3678(5) 0.3745(2) 0.0838(13) Uani 1 1 d . . . . .
O6 O 0.3625(2) 0.7389(6) 0.5108(2) 0.0839(13) Uani 1 1 d . . . . .
O7 O 0.2548(2) 0.1482(5) 0.40104(18) 0.0838(14) Uani 1 1 d . . . . .
O8 O 0.10618(17) 0.7158(4) 0.33158(16) 0.0590(10) Uani 1 1 d . . . . .
O9 O 0.10435(19) 0.2448(4) 0.18993(15) 0.0538(9) Uani 1 1 d . . . . .
O10 O 0.02452(16) 0.8487(4) 0.08441(15) 0.0473(8) Uani 1 1 d . . . . .
C1 C 0.2040(2) 0.9935(5) 0.0649(2) 0.0353(10) Uani 1 1 d . . . . .
C2 C 0.2678(2) 0.9104(5) 0.10523(19) 0.0348(10) Uani 1 1 d . . . . .
C3 C 0.2694(2) 0.7501(5) 0.1012(2) 0.0389(11) Uani 1 1 d . . . . .
H3 H 0.3118 0.6960 0.1227 0.047 Uiso 1 1 calc R U . . .
C4 C 0.2087(2) 0.6557(5) 0.06529(19) 0.0325(10) Uani 1 1 d . . . . .
C5 C 0.1424(2) 0.7377(5) 0.04100(18) 0.0342(10) Uani 1 1 d . . . . .
C6 C 0.1423(2) 0.8991(5) 0.03877(18) 0.0333(10) Uani 1 1 d . . . . .
H6 H 0.0997 0.9535 0.0191 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3277(2) 1.0112(5) 0.1509(2) 0.0435(12) Uani 1 1 d . . . . .
H7A H 0.3569 1.0414 0.1298 0.052 Uiso 1 1 calc R U . . .
H7B H 0.3097 1.1119 0.1606 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3710(2) 0.9255(5) 0.2120(2) 0.0382(11) Uani 1 1 d . . . . .
C9 C 0.3428(2) 0.8539(5) 0.2486(2) 0.0398(11) Uani 1 1 d . . . . .
C10 C 0.3839(2) 0.7797(6) 0.3052(2) 0.0413(11) Uani 1 1 d . . . . .
H10 H 0.3630 0.7307 0.3289 0.050 Uiso 1 1 calc R U . . .
C11 C 0.4537(2) 0.7743(5) 0.3282(2) 0.0420(11) Uani 1 1 d . . . . .
C12 C 0.4828(2) 0.8488(5) 0.2921(2) 0.0396(11) Uani 1 1 d . . . . .
C13 C 0.4425(2) 0.9218(5) 0.2353(2) 0.0396(11) Uani 1 1 d . . . . .
H13 H 0.4635 0.9704 0.2114 0.048 Uiso 1 1 calc R U . . .
C14 C 0.5000(3) 0.6978(7) 0.3919(2) 0.0530(13) Uani 1 1 d . . . . .
H14A H 0.5298 0.6162 0.3856 0.064 Uiso 1 1 calc R U . . .
H14B H 0.5296 0.7818 0.4206 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4580(2) 0.6181(6) 0.4219(2) 0.0457(12) Uani 1 1 d . . . . .
C16 C 0.4381(2) 0.4607(6) 0.4099(2) 0.0425(12) Uani 1 1 d . . . . .
C17 C 0.3928(2) 0.3934(6) 0.4305(2) 0.0442(12) Uani 1 1 d . . . . .
H17 H 0.3800 0.2835 0.4217 0.053 Uiso 1 1 calc R U . . .
C18 C 0.3660(2) 0.4860(6) 0.4640(2) 0.0433(12) Uani 1 1 d . . . . .
C19 C 0.3880(3) 0.6454(7) 0.4775(2) 0.0514(14) Uani 1 1 d . . . . .
C20 C 0.4332(2) 0.7113(7) 0.4569(2) 0.0502(13) Uani 1 1 d . . . . .
H20 H 0.4475 0.8202 0.4666 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3115(2) 0.4202(8) 0.4803(2) 0.0601(15) Uani 1 1 d . . . . .
H21A H 0.3088 0.4859 0.5143 0.072 Uiso 1 1 calc R U . . .
H21B H 0.3230 0.3083 0.4958 0.072 Uiso 1 1 calc R U . . .
C22 C 0.2417(2) 0.4225(7) 0.4216(2) 0.0520(14) Uani 1 1 d . . . . .
C23 C 0.2179(3) 0.2913(7) 0.3837(2) 0.0569(14) Uani 1 1 d . . . . .
C24 C 0.1554(3) 0.3006(7) 0.3290(2) 0.0576(14) Uani 1 1 d . . . . .
H24 H 0.1380 0.2067 0.3040 0.069 Uiso 1 1 calc R U . . .
C25 C 0.1190(2) 0.4423(6) 0.3109(2) 0.0439(12) Uani 1 1 d . . . . .
C26 C 0.1448(2) 0.5764(6) 0.3512(2) 0.0465(12) Uani 1 1 d . . . . .
C27 C 0.2045(2) 0.5652(7) 0.4058(2) 0.0498(13) Uani 1 1 d . . . . .
H27 H 0.2204 0.6559 0.4330 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0524(2) 0.4497(6) 0.2523(2) 0.0433(12) Uani 1 1 d . . . . .
H28A H 0.0215 0.5255 0.2599 0.052 Uiso 1 1 calc R U . . .
H28B H 0.0308 0.3418 0.2447 0.052 Uiso 1 1 calc R U . . .
C29 C 0.0592(2) 0.5028(6) 0.1927(2) 0.0371(11) Uani 1 1 d . . . . .
C30 C 0.0850(2) 0.3959(5) 0.1625(2) 0.0388(11) Uani 1 1 d . . . . .
C31 C 0.0899(2) 0.4401(5) 0.1080(2) 0.0393(11) Uani 1 1 d . . . . .
H31 H 0.1077 0.3659 0.0881 0.047 Uiso 1 1 calc R U . . .
C32 C 0.0690(2) 0.5926(5) 0.08169(19) 0.0365(11) Uani 1 1 d . . . . .
C33 C 0.0436(2) 0.6997(5) 0.1120(2) 0.0365(11) Uani 1 1 d . . . . .
C34 C 0.0386(2) 0.6521(6) 0.1662(2) 0.0397(11) Uani 1 1 d . . . . .
H34 H 0.0202 0.7254 0.1859 0.048 Uiso 1 1 calc R U . . .
C35 C 0.0768(2) 0.6413(5) 0.0220(2) 0.0373(11) Uani 1 1 d . . . . .
H35A H 0.0785 0.5437 -0.0016 0.045 Uiso 1 1 calc R U . . .
H35B H 0.0372 0.7071 -0.0058 0.045 Uiso 1 1 calc R U . . .
C36 C 0.2379(3) 0.7302(7) 0.2360(3) 0.0637(16) Uani 1 1 d . . . . .
H36A H 0.2540 0.6335 0.2226 0.096 Uiso 1 1 calc R U . . .
H36B H 0.1885 0.7419 0.2106 0.096 Uiso 1 1 calc R U . . .
H36C H 0.2475 0.7205 0.2806 0.096 Uiso 1 1 calc R U . . .
C37 C 0.5852(2) 0.9322(7) 0.2854(3) 0.0621(15) Uani 1 1 d . . . . .
H37A H 0.5733 0.8827 0.2441 0.093 Uiso 1 1 calc R U . . .
H37B H 0.6349 0.9302 0.3102 0.093 Uiso 1 1 calc R U . . .
H37C H 0.5691 1.0441 0.2796 0.093 Uiso 1 1 calc R U . . .
C38 C 0.4325(5) 0.2017(8) 0.3577(4) 0.131(3) Uani 1 1 d . . . . .
H38A H 0.4389 0.1442 0.3963 0.197 Uiso 1 1 calc R U . . .
H38B H 0.4552 0.1423 0.3360 0.197 Uiso 1 1 calc R U . . .
H38C H 0.3836 0.2106 0.3299 0.197 Uiso 1 1 calc R U . . .
C39 C 0.3857(4) 0.9097(8) 0.5222(4) 0.105(3) Uani 1 1 d . . . . .
H39A H 0.4240 0.9195 0.5642 0.158 Uiso 1 1 calc R U . . .
H39B H 0.3480 0.9783 0.5199 0.158 Uiso 1 1 calc R U . . .
H39C H 0.4005 0.9437 0.4901 0.158 Uiso 1 1 calc R U . . .
C40 C 0.2531(4) 0.0470(9) 0.3515(3) 0.100(3) Uani 1 1 d . . . . .
H40A H 0.2086 -0.0067 0.3314 0.151 Uiso 1 1 calc R U . . .
H40B H 0.2893 -0.0342 0.3688 0.151 Uiso 1 1 calc R U . . .
H40C H 0.2603 0.1122 0.3201 0.151 Uiso 1 1 calc R U . . .
C41 C 0.1154(3) 0.8324(7) 0.3790(3) 0.0701(17) Uani 1 1 d . . . . .
H41A H 0.1107 0.7805 0.4144 0.105 Uiso 1 1 calc R U . . .
H41B H 0.0809 0.9172 0.3613 0.105 Uiso 1 1 calc R U . . .
H41C H 0.1611 0.8799 0.3939 0.105 Uiso 1 1 calc R U . . .
C42 C 0.1466(3) 0.1486(6) 0.1701(3) 0.0714(17) Uani 1 1 d . . . . .
H42A H 0.1210 0.1201 0.1255 0.107 Uiso 1 1 calc R U . . .
H42B H 0.1602 0.0501 0.1956 0.107 Uiso 1 1 calc R U . . .
H42C H 0.1874 0.2099 0.1758 0.107 Uiso 1 1 calc R U . . .
C43 C -0.0087(3) 0.9532(6) 0.1100(3) 0.0572(14) Uani 1 1 d . . . . .
H43A H -0.0506 0.9019 0.1073 0.086 Uiso 1 1 calc R U . . .
H43B H -0.0203 1.0544 0.0862 0.086 Uiso 1 1 calc R U . . .
H43C H 0.0217 0.9756 0.1543 0.086 Uiso 1 1 calc R U . . .
H1 H 0.156(2) 1.334(4) 0.021(3) 0.086 Uiso 1 1 d D U . . .
H2 H 0.260(2) 0.323(4) 0.073(2) 0.050(14) Uiso 1 1 d 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
N1 C1 1.295(5) . ?
N1 O1 1.401(5) . ?
N2 C4 1.288(5) . ?
N2 O2 1.401(5) . ?
O1 H1 1.05(4) . ?
O2 H2 0.98(3) . ?
O3 C9 1.402(5) . ?
O3 C36 1.423(6) . ?
O4 C12 1.386(5) . ?
O4 C37 1.427(6) . ?
O5 C16 1.403(6) . ?
O5 C38 1.507(8) . ?
O6 C19 1.375(6) . ?
O6 C39 1.490(8) . ?
O7 C23 1.392(6) . ?
O7 C40 1.423(7) . ?
O8 C26 1.386(6) . ?
O8 C41 1.422(6) . ?
O9 C30 1.390(5) . ?
O9 C42 1.436(6) . ?
O10 C33 1.374(5) . ?
O10 C43 1.417(5) . ?
C1 C6 1.441(6) . ?
C1 C2 1.468(6) . ?
C2 C3 1.335(6) . ?
C2 C7 1.529(6) . ?
C3 C4 1.450(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.467(6) . ?
C5 C6 1.340(6) . ?
C5 C35 1.521(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.513(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.384(6) . ?
C8 C13 1.406(6) . ?
C9 C10 1.385(6) . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.401(6) . ?
C11 C14 1.534(6) . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.523(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.367(7) . ?
C15 C20 1.394(7) . ?
C16 C17 1.385(6) . ?
C17 C18 1.394(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(7) . ?
C18 C21 1.494(7) . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.547(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.359(7) . ?
C22 C27 1.390(7) . ?
C23 C24 1.412(7) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.412(7) . ?
C25 C28 1.507(6) . ?
C26 C27 1.377(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.535(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C34 1.372(6) . ?
C29 C30 1.394(6) . ?
C30 C31 1.377(6) . ?
C31 C32 1.395(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 C35 1.538(6) . ?
C33 C34 1.381(6) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 O1 112.2(3) . . ?
C4 N2 O2 112.7(3) . . ?
N1 O1 H1 100(3) . . ?
N2 O2 H2 97(2) . . ?
C9 O3 C36 116.2(4) . . ?
C12 O4 C37 116.7(4) . . ?
C16 O5 C38 114.7(5) . . ?
C19 O6 C39 116.8(5) . . ?
C23 O7 C40 117.2(4) . . ?
C26 O8 C41 116.5(4) . . ?
C30 O9 C42 117.3(4) . . ?
C33 O10 C43 117.1(4) . . ?
N1 C1 C6 124.8(4) . . ?
N1 C1 C2 117.5(4) . . ?
C6 C1 C2 117.7(4) . . ?
C3 C2 C1 117.9(4) . . ?
C3 C2 C7 123.7(4) . . ?
C1 C2 C7 118.4(4) . . ?
C2 C3 C4 122.3(4) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N2 C4 C3 125.0(4) . . ?
N2 C4 C5 117.0(4) . . ?
C3 C4 C5 117.9(4) . . ?
C6 C5 C4 117.6(4) . . ?
C6 C5 C35 121.9(4) . . ?
C4 C5 C35 120.4(4) . . ?
C5 C6 C1 122.7(4) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C8 C7 C2 113.7(4) . . ?
C8 C7 H7A 108.8 . . ?
C2 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C2 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C13 117.3(4) . . ?
C9 C8 C7 122.0(4) . . ?
C13 C8 C7 120.6(4) . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 O3 117.1(4) . . ?
C10 C9 O3 122.1(4) . . ?
C11 C10 C9 122.5(4) . . ?
C11 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C10 C11 C12 117.1(4) . . ?
C10 C11 C14 123.0(4) . . ?
C12 C11 C14 119.8(4) . . ?
C13 C12 O4 123.7(4) . . ?
C13 C12 C11 121.0(4) . . ?
O4 C12 C11 115.2(4) . . ?
C12 C13 C8 121.2(4) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C15 C14 C11 111.1(4) . . ?
C15 C14 H14A 109.4 . . ?
C11 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C11 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 118.9(5) . . ?
C16 C15 C14 121.2(5) . . ?
C20 C15 C14 119.5(5) . . ?
C15 C16 C17 121.5(4) . . ?
C15 C16 O5 118.6(5) . . ?
C17 C16 O5 119.9(5) . . ?
C16 C17 C18 120.4(5) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C17 C18 C19 117.8(5) . . ?
C17 C18 C21 120.8(5) . . ?
C19 C18 C21 121.2(5) . . ?
O6 C19 C20 119.8(5) . . ?
O6 C19 C18 118.9(5) . . ?
C20 C19 C18 121.4(4) . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C18 C21 C22 110.4(4) . . ?
C18 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
C18 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 119.6(5) . . ?
C23 C22 C21 121.5(5) . . ?
C27 C22 C21 118.8(5) . . ?
C22 C23 O7 119.0(5) . . ?
C22 C23 C24 119.8(5) . . ?
O7 C23 C24 121.2(5) . . ?
C25 C24 C23 121.6(5) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 117.2(4) . . ?
C24 C25 C28 120.9(5) . . ?
C26 C25 C28 121.8(4) . . ?
C27 C26 O8 123.9(5) . . ?
C27 C26 C25 120.9(5) . . ?
O8 C26 C25 115.2(4) . . ?
C26 C27 C22 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C25 C28 C29 114.3(4) . . ?
C25 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C25 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C34 C29 C30 117.9(4) . . ?
C34 C29 C28 122.1(4) . . ?
C30 C29 C28 119.9(4) . . ?
C31 C30 O9 122.9(4) . . ?
C31 C30 C29 120.7(4) . . ?
O9 C30 C29 116.4(4) . . ?
C30 C31 C32 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 C35 121.5(4) . . ?
C31 C32 C35 120.0(4) . . ?
O10 C33 C34 124.4(4) . . ?
O10 C33 C32 116.0(4) . . ?
C34 C33 C32 119.6(4) . . ?
C29 C34 C33 122.4(4) . . ?
C29 C34 H34 118.8 . . ?
C33 C34 H34 118.8 . . ?
C5 C35 C32 109.1(3) . . ?
C5 C35 H35A 109.9 . . ?
C32 C35 H35A 109.9 . . ?
C5 C35 H35B 109.9 . . ?
C32 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O3 C36 H36A 109.5 . . ?
O3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

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
O1 N1 C1 C6 -4.0(6) . . . . ?
O1 N1 C1 C2 176.4(3) . . . . ?
N1 C1 C2 C3 -161.6(4) . . . . ?
C6 C1 C2 C3 18.7(6) . . . . ?
N1 C1 C2 C7 20.3(6) . . . . ?
C6 C1 C2 C7 -159.3(4) . . . . ?
C1 C2 C3 C4 -8.3(7) . . . . ?
C7 C2 C3 C4 169.7(4) . . . . ?
O2 N2 C4 C3 -3.2(6) . . . . ?
O2 N2 C4 C5 179.8(3) . . . . ?
C2 C3 C4 N2 173.5(4) . . . . ?
C2 C3 C4 C5 -9.6(6) . . . . ?
N2 C4 C5 C6 -165.8(4) . . . . ?
C3 C4 C5 C6 17.0(6) . . . . ?
N2 C4 C5 C35 16.8(6) . . . . ?
C3 C4 C5 C35 -160.4(4) . . . . ?
C4 C5 C6 C1 -6.5(6) . . . . ?
C35 C5 C6 C1 170.9(4) . . . . ?
N1 C1 C6 C5 169.1(4) . . . . ?
C2 C1 C6 C5 -11.3(6) . . . . ?
C3 C2 C7 C8 -31.7(6) . . . . ?
C1 C2 C7 C8 146.2(4) . . . . ?
C2 C7 C8 C9 -51.6(6) . . . . ?
C2 C7 C8 C13 131.1(4) . . . . ?
C13 C8 C9 C10 -1.0(6) . . . . ?
C7 C8 C9 C10 -178.4(4) . . . . ?
C13 C8 C9 O3 175.6(4) . . . . ?
C7 C8 C9 O3 -1.8(6) . . . . ?
C36 O3 C9 C8 141.8(4) . . . . ?
C36 O3 C9 C10 -41.7(6) . . . . ?
C8 C9 C10 C11 0.7(7) . . . . ?
O3 C9 C10 C11 -175.7(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C9 C10 C11 C14 177.8(5) . . . . ?
C37 O4 C12 C13 5.1(6) . . . . ?
C37 O4 C12 C11 -174.2(4) . . . . ?
C10 C11 C12 C13 -1.1(7) . . . . ?
C14 C11 C12 C13 -178.6(4) . . . . ?
C10 C11 C12 O4 178.3(4) . . . . ?
C14 C11 C12 O4 0.7(6) . . . . ?
O4 C12 C13 C8 -178.6(4) . . . . ?
C11 C12 C13 C8 0.7(7) . . . . ?
C9 C8 C13 C12 0.4(6) . . . . ?
C7 C8 C13 C12 177.7(4) . . . . ?
C10 C11 C14 C15 4.9(7) . . . . ?
C12 C11 C14 C15 -177.7(4) . . . . ?
C11 C14 C15 C16 89.4(6) . . . . ?
C11 C14 C15 C20 -83.7(5) . . . . ?
C20 C15 C16 C17 1.5(7) . . . . ?
C14 C15 C16 C17 -171.7(4) . . . . ?
C20 C15 C16 O5 179.8(4) . . . . ?
C14 C15 C16 O5 6.7(7) . . . . ?
C38 O5 C16 C15 -173.7(5) . . . . ?
C38 O5 C16 C17 4.6(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
O5 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 -2.0(6) . . . . ?
C16 C17 C18 C21 173.3(4) . . . . ?
C39 O6 C19 C20 0.5(7) . . . . ?
C39 O6 C19 C18 -178.0(5) . . . . ?
C17 C18 C19 O6 -179.6(4) . . . . ?
C21 C18 C19 O6 5.1(7) . . . . ?
C17 C18 C19 C20 1.9(7) . . . . ?
C21 C18 C19 C20 -173.3(4) . . . . ?
O6 C19 C20 C15 -178.6(4) . . . . ?
C18 C19 C20 C15 -0.1(7) . . . . ?
C16 C15 C20 C19 -1.6(7) . . . . ?
C14 C15 C20 C19 171.7(4) . . . . ?
C17 C18 C21 C22 -76.6(6) . . . . ?
C19 C18 C21 C22 98.5(6) . . . . ?
C18 C21 C22 C23 94.5(6) . . . . ?
C18 C21 C22 C27 -82.0(6) . . . . ?
C27 C22 C23 O7 -178.4(4) . . . . ?
C21 C22 C23 O7 5.2(8) . . . . ?
C27 C22 C23 C24 -0.5(8) . . . . ?
C21 C22 C23 C24 -176.9(4) . . . . ?
C40 O7 C23 C22 -147.4(6) . . . . ?
C40 O7 C23 C24 34.8(8) . . . . ?
C22 C23 C24 C25 3.2(8) . . . . ?
O7 C23 C24 C25 -178.9(5) . . . . ?
C23 C24 C25 C26 -3.4(7) . . . . ?
C23 C24 C25 C28 -179.9(4) . . . . ?
C41 O8 C26 C27 -21.7(7) . . . . ?
C41 O8 C26 C25 158.4(4) . . . . ?
C24 C25 C26 C27 0.9(7) . . . . ?
C28 C25 C26 C27 177.4(4) . . . . ?
C24 C25 C26 O8 -179.3(4) . . . . ?
C28 C25 C26 O8 -2.8(6) . . . . ?
O8 C26 C27 C22 -178.1(4) . . . . ?
C25 C26 C27 C22 1.7(7) . . . . ?
C23 C22 C27 C26 -2.0(7) . . . . ?
C21 C22 C27 C26 174.6(4) . . . . ?
C24 C25 C28 C29 -93.5(5) . . . . ?
C26 C25 C28 C29 90.2(5) . . . . ?
C25 C28 C29 C34 -107.2(5) . . . . ?
C25 C28 C29 C30 75.0(5) . . . . ?
C42 O9 C30 C31 16.2(6) . . . . ?
C42 O9 C30 C29 -164.4(4) . . . . ?
C34 C29 C30 C31 0.5(6) . . . . ?
C28 C29 C30 C31 178.3(4) . . . . ?
C34 C29 C30 O9 -178.9(4) . . . . ?
C28 C29 C30 O9 -1.1(6) . . . . ?
O9 C30 C31 C32 179.1(4) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C30 C31 C32 C35 178.2(4) . . . . ?
C43 O10 C33 C34 -6.6(6) . . . . ?
C43 O10 C33 C32 172.9(4) . . . . ?
C31 C32 C33 O10 179.3(4) . . . . ?
C35 C32 C33 O10 1.7(6) . . . . ?
C31 C32 C33 C34 -1.2(6) . . . . ?
C35 C32 C33 C34 -178.8(4) . . . . ?
C30 C29 C34 C33 -1.1(6) . . . . ?
C28 C29 C34 C33 -179.0(4) . . . . ?
O10 C33 C34 C29 -179.0(4) . . . . ?
C32 C33 C34 C29 1.5(6) . . . . ?
C6 C5 C35 C32 -99.1(5) . . . . ?
C4 C5 C35 C32 78.2(5) . . . . ?
C33 C32 C35 C5 80.6(5) . . . . ?
C31 C32 C35 C5 -96.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N2 1.05(4) 1.77(4) 2.761(5) 155(4) 1_565
O2 H2 N1 0.98(3) 1.79(4) 2.732(5) 161(3) 1_545

_refine_diff_density_max         1.051
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-2



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_768
_database_code_depnum_ccdc_archive 'CCDC 1909746'
loop_
_audit_author_name
_audit_author_address
'Kun-ang Li'
;Shanghai Advanced Research Institute, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-04-12 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-04-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H44 N O10, C4 H10 O'
_chemical_formula_sum            'C47 H54 N O11'
_chemical_formula_weight         808.91
_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                   12.1968(2)
_cell_length_b                   31.9446(4)
_cell_length_c                   12.4129(2)
_cell_angle_alpha                90
_cell_angle_beta                 119.137(2)
_cell_angle_gamma                90
_cell_volume                     4224.34(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29554
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1970
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.13240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            110184
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.622
_diffrn_reflns_theta_min         4.150
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00   1.00   1.00    2.00    --    0.00  -4.00-165.00   25
  2  ω     73.00  98.00   1.00    3.00    --   95.80  -4.00-165.00   25
  3  ω    132.00 160.00   1.00    3.00    --   95.80  -4.00-165.00   28
  4  ω     18.00  44.00   1.00    3.00    --   95.80  -4.00-165.00   26
  5  ω     19.00  51.00   1.00    2.00    --    0.00  38.00  60.00   32
  6  ω    -10.00  17.00   1.00    2.00    --    0.00 -38.00 -60.00   27
  7  ω    -82.00 -52.00   1.00    2.00    --    0.00 -38.00-150.00   30
  8  ω     56.00  89.00   1.00    2.00    --    0.00  38.00 120.00   33
  9  ω     56.00  86.00   1.00    2.00    --    0.00  77.00   0.00   30
 10  ω    -23.00  12.00   1.00    2.00    --    0.00  57.00-180.00   35
 11  ω      4.00  30.00   1.00    2.00    --    0.00  57.00 -30.00   26
 12  ω    -45.00 -20.00   1.00    2.00    --    0.00 -38.00-150.00   25
 13  ω    -88.00 -57.00   1.00    2.00    --    0.00 -38.00 -60.00   31
 14  ω     25.00  68.00   1.00    2.00    --    0.00  57.00-180.00   43
 15  ω    -31.00  46.00   1.00    2.00    --    0.00  82.00 -60.00   77
 16  ω     52.00  88.00   1.00    2.00    --    0.00  82.00 -60.00   36
 17  ω    -19.00  15.00   1.00    2.00    --    0.00  38.00  60.00   34
 18  ω    -18.00  63.00   1.00    2.00    --    0.00  38.00 -90.00   81
 19  ω     59.00  87.00   1.00    2.00    --    0.00  38.00  60.00   28
 20  ω     46.00  77.00   1.00    2.00    --    0.00  57.00 -30.00   31
 21  ω    -19.00  50.00   1.00    2.00    --    0.00  38.00 120.00   69
 22  ω      5.00  31.00   1.00    2.00    --    0.00   4.00  10.00   26
 23  ω    -29.00  24.00   1.00    2.00    --    0.00  77.00   0.00   53
 24  ω    -24.00   1.00   1.00    2.00    --    0.00   4.00  10.00   25
 25  ω    151.00 182.00   1.00    3.00    --   95.80  82.00 150.00   31
 26  ω     63.00  89.00   1.00    3.00    --   95.80  82.00 150.00   26
 27  ω     65.00  93.00   1.00    3.00    --   95.80  77.00 -30.00   28
 28  ω     67.00 110.00   1.00    3.00    --   95.80  72.00-127.00   43
 29  ω    155.00 181.00   1.00    3.00    --   95.80  77.00 -90.00   26
 30  ω     65.00  90.00   1.00    3.00    --   95.80  77.00   0.00   25
 31  ω     75.00 123.00   1.00    3.00    --   95.80  45.00  30.00   48
 32  ω    127.00 185.00   1.00    3.00    --   95.80  45.00  30.00   58
 33  ω     67.00  93.00   1.00    3.00    --   95.80  71.00 -64.24   26
 34  ω    134.00 160.00   1.00    3.00    --   95.80  71.00 -64.24   26
 35  ω     77.00 125.00   1.00    3.00    --   95.80 -82.00 -30.00   48
 36  ω    137.00 162.00   1.00    3.00    --   95.80  77.00-180.00   25
 37  ω     65.00  90.00   1.00    3.00    --   95.80  77.00 -90.00   25
 38  ω     12.00 128.00   1.00    3.00    --   95.80 -82.00-120.00  116
 39  ω     65.00  90.00   1.00    3.00    --   95.80  77.00-180.00   25
 40  ω    159.00 185.00   1.00    3.00    --   95.80  82.00  60.00   26
 41  ω     64.00  94.00   1.00    3.00    --   95.80  82.00  30.00   30
 42  ω     75.00 120.00   1.00    3.00    --   95.80  45.00  90.00   45
 43  ω     64.00  89.00   1.00    3.00    --   95.80  82.00  60.00   25
 44  ω     63.00  88.00   1.00    3.00    --   95.80  82.00 -30.00   25
 45  ω    103.00 185.00   1.00    3.00    --   95.80  61.00 -30.00   82
 46  ω    125.00 181.00   1.00    3.00    --   95.80  45.00  90.00   56
 47  ω     71.00 184.00   1.00    3.00    --   95.80  61.00 -90.00  113
 48  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-150.00   26
 49  ω     69.00  95.00   1.00    3.00    --   95.80  67.00 119.01   26
 50  ω     71.00 124.00   1.00    3.00    --   95.80  61.00-150.00   53
 51  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 -60.00   26
 52  ω     69.00 137.00   1.00    3.00    --   95.80  66.00  91.44   68
 53  ω    156.00 182.00   1.00    3.00    --   95.80  69.00-149.77   26
 54  ω     65.00  91.00   1.00    3.00    --   95.80  77.00  30.00   26
 55  ω      6.00 128.00   1.00    3.00    --   95.80 -82.00  60.00  122
 56  ω     71.00  97.00   1.00    3.00    --   95.80  61.00 -30.00   26
 57  ω     71.00 181.00   1.00    3.00    --   95.80  59.00-102.88  110
 58  ω     63.00  88.00   1.00    3.00    --   95.80  82.00 -60.00   25
 59  ω     69.00  94.00   1.00    3.00    --   95.80  65.00 154.33   25
 60  ω     75.00 118.00   1.00    3.00    --   95.80  45.00  60.00   43
 61  ω     64.00  89.00   1.00    3.00    --   95.80  82.00   0.00   25
 62  ω     65.00  90.00   1.00    3.00    --   95.80  77.00  60.00   25
 63  ω     68.00  94.00   1.00    3.00    --   95.80  72.00 -59.15   26
 64  ω    139.00 176.00   1.00    3.00    --   95.80  72.00 -59.15   37
 65  ω     65.00  91.00   1.00    3.00    --   95.80  77.00 150.00   26
 66  ω     76.00 102.00   1.00    3.00    --   95.80  45.00   0.00   26
 67  ω     29.00  75.00   1.00    3.00    --   95.80 -82.00 -90.00   46
 68  ω     69.00 182.00   1.00    3.00    --   95.80  68.00 129.05  113
 69  ω    141.00 167.00   1.00    3.00    --   95.80  82.00 120.00   26
 70  ω     68.00  93.00   1.00    3.00    --   95.80  69.00-149.77   25
 71  ω    152.00 178.00   1.00    3.00    --   95.80  69.00 156.07   26
 72  ω     75.00 175.00   1.00    3.00    --   95.80  45.00-150.00  100
 73  ω     68.00 128.00   1.00    3.00    --   95.80  69.00 156.07   60
 74  ω     63.00  88.00   1.00    3.00    --   95.80  82.00 120.00   25
 75  ω     71.00 154.00   1.00    3.00    --   95.80  61.00 120.00   83
 76  ω     44.00 127.00   1.00    3.00    --   95.80 -82.00-150.00   83
 77  ω    148.00 173.00   1.00    3.00    --   95.80  80.00  81.00   25
 78  ω     95.00 125.00   1.00    3.00    --   95.80 -82.00 -90.00   30
 79  ω    141.00 166.00   1.00    3.00    --   95.80  45.00   0.00   25
 80  ω     65.00  91.00   1.00    3.00    --   95.80  80.00  81.00   26
 81  ω     65.00  91.00   1.00    3.00    --   95.80  77.00-120.00   26
 82  ω    102.00 127.00   1.00    3.00    --   95.80  77.00 -30.00   25
 83  ω    111.00 136.00   1.00    3.00    --   95.80   4.00  10.00   25
 84  ω     45.00  70.00   1.00    3.00    --   95.80 -82.00  90.00   25
 85  ω     87.00 122.00   1.00    3.00    --   95.80 -82.00  90.00   35
 86  ω     55.00  80.00   1.00    3.00    --   95.80 -82.00 120.00   25
 87  ω     96.00 121.00   1.00    3.00    --   95.80 -82.00 120.00   25
 88  ω     10.00  35.00   1.00    3.00    --   95.80   4.00  10.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1354289000
_diffrn_orient_matrix_UB_12      -0.0004916000
_diffrn_orient_matrix_UB_13      0.1082578000
_diffrn_orient_matrix_UB_21      0.0506560000
_diffrn_orient_matrix_UB_22      0.0026797000
_diffrn_orient_matrix_UB_23      -0.0917872000
_diffrn_orient_matrix_UB_31      -0.0013850000
_diffrn_orient_matrix_UB_32      0.0481599000
_diffrn_orient_matrix_UB_33      0.0062362000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7649
_reflns_number_total             8564
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_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         0.619
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.106
_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)+(0.0411P)²+5.1331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1441
_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, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8), C11(H11), C15(H15), C18(H18), C21(H21), C24(H24),
 C26(H26), C29(H29)
2.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C)
2.d Idealised tetrahedral OH refined as rotating group:
 O11(H11A)
;
_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
O1 O 0.18649(15) 0.29022(5) 0.47692(15) 0.0334(4) Uani 1 1 d . . . . .
O2 O 0.39140(15) 0.36707(6) 0.21606(15) 0.0359(4) Uani 1 1 d . . . . .
O3 O 0.36663(15) 0.37774(5) 0.86309(14) 0.0308(4) Uani 1 1 d . . . . .
O4 O 0.17253(16) 0.45789(6) 0.41175(15) 0.0385(4) Uani 1 1 d . . . . .
O5 O 0.81876(15) 0.39131(6) 1.12106(15) 0.0369(4) Uani 1 1 d . . . . .
O6 O 0.61727(17) 0.52529(6) 0.71897(17) 0.0425(4) Uani 1 1 d . . . . .
O7 O 1.02323(15) 0.46260(5) 0.85598(14) 0.0304(4) Uani 1 1 d . . . . .
O8 O 0.95142(16) 0.29284(5) 0.88493(15) 0.0333(4) Uani 1 1 d . . . . .
O9 O 0.86763(15) 0.36998(5) 0.48874(15) 0.0337(4) Uani 1 1 d . . . . .
O10 O 0.59474(14) 0.23512(5) 0.51240(14) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.55540(19) 0.50577(7) 0.77319(19) 0.0339(5) Uani 1 1 d . . . . .
C1 C 0.3760(2) 0.30714(8) 0.32063(19) 0.0268(5) Uani 1 1 d . . . . .
C2 C 0.3355(2) 0.34723(8) 0.27711(19) 0.0282(5) Uani 1 1 d . . . . .
C3 C 0.2487(2) 0.36789(8) 0.3011(2) 0.0293(5) Uani 1 1 d . . . . .
H3 H 0.223142 0.394863 0.271124 0.035 Uiso 1 1 calc R . . . .
C4 C 0.1999(2) 0.34862(8) 0.36930(19) 0.0278(5) Uani 1 1 d . . . . .
C5 C 0.2385(2) 0.30791(8) 0.4107(2) 0.0280(5) Uani 1 1 d . . . . .
C6 C 0.3250(2) 0.28744(8) 0.3867(2) 0.0277(5) Uani 1 1 d . . . . .
H6 H 0.349186 0.260240 0.415032 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2198(2) 0.43867(8) 0.5252(2) 0.0299(5) Uani 1 1 d . . . . .
C8 C 0.2931(2) 0.45958(8) 0.6355(2) 0.0297(5) Uani 1 1 d . . . . .
H8 H 0.309762 0.487907 0.633857 0.036 Uiso 1 1 calc R . . . .
C9 C 0.3422(2) 0.43910(7) 0.7486(2) 0.0276(5) Uani 1 1 d . . . . .
C10 C 0.31492(19) 0.39669(7) 0.74838(19) 0.0257(5) Uani 1 1 d . . . . .
C11 C 0.24000(19) 0.37579(8) 0.6384(2) 0.0260(5) Uani 1 1 d . . . . .
H11 H 0.222078 0.347594 0.640294 0.031 Uiso 1 1 calc R . . . .
C12 C 0.19087(19) 0.39643(8) 0.5245(2) 0.0270(5) Uani 1 1 d . . . . .
C13 C 0.5621(2) 0.45578(7) 0.9151(2) 0.0272(5) Uani 1 1 d . . . . .
C14 C 0.6256(2) 0.47977(7) 0.8601(2) 0.0278(5) Uani 1 1 d . . . . .
C15 C 0.7586(2) 0.47300(7) 0.9049(2) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.798838 0.488897 0.871711 0.034 Uiso 1 1 calc R . . . .
C16 C 0.8252(2) 0.44483(7) 0.99180(19) 0.0265(5) Uani 1 1 d . . . . .
C17 C 0.7618(2) 0.41899(8) 1.04486(19) 0.0276(5) Uani 1 1 d . . . . .
C18 C 0.6293(2) 0.42770(8) 1.0027(2) 0.0284(5) Uani 1 1 d . . . . .
H18 H 0.589678 0.412954 1.038684 0.034 Uiso 1 1 calc R . . . .
C19 C 0.97998(19) 0.40626(7) 0.95358(19) 0.0259(5) Uani 1 1 d . . . . .
C20 C 1.00663(19) 0.42003(7) 0.8617(2) 0.0258(5) Uani 1 1 d . . . . .
C21 C 1.01394(19) 0.39142(7) 0.78147(19) 0.0253(5) Uani 1 1 d . . . . .
H21 H 1.033324 0.400804 0.721800 0.030 Uiso 1 1 calc R . . . .
C22 C 0.99286(19) 0.34892(7) 0.7884(2) 0.0256(5) Uani 1 1 d . . . . .
C23 C 0.96879(19) 0.33520(7) 0.8820(2) 0.0269(5) Uani 1 1 d . . . . .
C24 C 0.9631(2) 0.36372(8) 0.9634(2) 0.0277(5) Uani 1 1 d . . . . .
H24 H 0.947742 0.354196 1.025644 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8542(2) 0.31048(7) 0.5927(2) 0.0260(5) Uani 1 1 d . . . . .
C26 C 0.7867(2) 0.27672(7) 0.6009(2) 0.0262(5) Uani 1 1 d . . . . .
H26 H 0.823818 0.259356 0.669632 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6647(2) 0.26833(7) 0.5082(2) 0.0267(5) Uani 1 1 d . . . . .
C28 C 0.6078(2) 0.29404(7) 0.4045(2) 0.0266(5) Uani 1 1 d . . . . .
C29 C 0.6752(2) 0.32805(7) 0.3967(2) 0.0268(5) Uani 1 1 d . . . . .
H29 H 0.638266 0.345294 0.327603 0.032 Uiso 1 1 calc R . . . .
C30 C 0.7962(2) 0.33680(7) 0.4897(2) 0.0269(5) Uani 1 1 d . . . . .
C31 C 0.1148(2) 0.37253(8) 0.4051(2) 0.0290(5) Uani 1 1 d . . . . .
H31A H 0.063474 0.391990 0.339817 0.035 Uiso 1 1 calc R . . . .
H31B H 0.059249 0.353061 0.414894 0.035 Uiso 1 1 calc R . . . .
C32 C 0.4237(2) 0.46235(8) 0.8685(2) 0.0296(5) Uani 1 1 d . . . . .
H32A H 0.405116 0.492034 0.855646 0.036 Uiso 1 1 calc R . . . .
H32B H 0.403050 0.452857 0.930726 0.036 Uiso 1 1 calc R . . . .
C33 C 0.9635(2) 0.43704(8) 1.0376(2) 0.0281(5) Uani 1 1 d . . . . .
H33A H 1.002314 0.425927 1.120790 0.034 Uiso 1 1 calc R . . . .
H33B H 1.004713 0.463225 1.039480 0.034 Uiso 1 1 calc R . . . .
C34 C 0.9880(2) 0.31837(8) 0.6928(2) 0.0276(5) Uani 1 1 d . . . . .
H34A H 1.035994 0.329518 0.655869 0.033 Uiso 1 1 calc R . . . .
H34B H 1.026042 0.292104 0.732587 0.033 Uiso 1 1 calc R . . . .
C35 C 0.4758(2) 0.28532(8) 0.3018(2) 0.0285(5) Uani 1 1 d . . . . .
H35A H 0.460880 0.255376 0.296606 0.034 Uiso 1 1 calc R . . . .
H35B H 0.468614 0.294409 0.224098 0.034 Uiso 1 1 calc R . . . .
C36 C 0.2281(2) 0.24962(9) 0.5258(2) 0.0387(6) Uani 1 1 d . . . . .
H36A H 0.200936 0.229837 0.459414 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.193590 0.242130 0.578004 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.318122 0.249390 0.572947 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.3087(2) 0.39001(9) 0.1080(2) 0.0362(6) Uani 1 1 d . . . . .
H37A H 0.240713 0.372276 0.053313 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.353871 0.399475 0.067215 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.276032 0.413716 0.130692 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.3362(2) 0.33519(8) 0.8681(2) 0.0338(5) Uani 1 1 d . . . . .
H38A H 0.367042 0.318243 0.824744 0.051 Uiso 1 1 calc GR . . . .
H38B H 0.246707 0.332210 0.830354 0.051 Uiso 1 1 calc GR . . . .
H38C H 0.374184 0.326318 0.952582 0.051 Uiso 1 1 calc GR . . . .
C39 C 0.2189(3) 0.49898(9) 0.4120(3) 0.0454(7) Uani 1 1 d . . . . .
H39A H 0.187487 0.508306 0.328573 0.068 Uiso 1 1 calc GR . . . .
H39B H 0.308945 0.498438 0.453306 0.068 Uiso 1 1 calc GR . . . .
H39C H 0.191325 0.517803 0.454272 0.068 Uiso 1 1 calc GR . . . .
C40 C 0.9187(3) 0.27768(9) 0.9729(3) 0.0464(7) Uani 1 1 d . . . . .
H40A H 0.841365 0.290325 0.958619 0.070 Uiso 1 1 calc GR . . . .
H40B H 0.983935 0.284614 1.054431 0.070 Uiso 1 1 calc GR . . . .
H40C H 0.908706 0.247831 0.965329 0.070 Uiso 1 1 calc GR . . . .
C41 C 1.0840(2) 0.47560(8) 0.7883(2) 0.0365(6) Uani 1 1 d . . . . .
H41A H 1.033851 0.467612 0.703386 0.055 Uiso 1 1 calc GR . . . .
H41B H 1.164847 0.462483 0.822055 0.055 Uiso 1 1 calc GR . . . .
H41C H 1.094117 0.505463 0.793754 0.055 Uiso 1 1 calc GR . . . .
C42 C 0.8140(2) 0.39729(9) 0.3855(2) 0.0394(6) Uani 1 1 d . . . . .
H42A H 0.793292 0.381709 0.311829 0.059 Uiso 1 1 calc GR . . . .
H42B H 0.873257 0.418854 0.395939 0.059 Uiso 1 1 calc GR . . . .
H42C H 0.739364 0.409758 0.378753 0.059 Uiso 1 1 calc GR . . . .
C43 C 0.6570(2) 0.20606(8) 0.6106(2) 0.0388(6) Uani 1 1 d . . . . .
H43A H 0.601332 0.183347 0.600637 0.058 Uiso 1 1 calc GR . . . .
H43B H 0.681663 0.219840 0.687824 0.058 Uiso 1 1 calc GR . . . .
H43C H 0.730183 0.195395 0.609753 0.058 Uiso 1 1 calc GR . . . .
O11 O 0.55114(18) 0.42205(6) 0.43993(18) 0.0446(5) Uani 1 1 d . . . . .
H11A H 0.489867 0.437542 0.413698 0.067 Uiso 1 1 calc GR . . . .
C44 C 0.5765(3) 0.32254(10) 0.7506(3) 0.0565(8) Uani 1 1 d . . . . .
H44A H 0.486981 0.319063 0.705835 0.085 Uiso 1 1 calc GR . . . .
H44B H 0.605863 0.318717 0.837136 0.085 Uiso 1 1 calc GR . . . .
H44C H 0.615203 0.302200 0.722949 0.085 Uiso 1 1 calc GR . . . .
C45 C 0.6095(3) 0.36530(10) 0.7289(3) 0.0529(7) Uani 1 1 d . . . . .
H45A H 0.700120 0.367971 0.770148 0.063 Uiso 1 1 calc R . . . .
H45B H 0.577823 0.385566 0.765242 0.063 Uiso 1 1 calc R . . . .
C46 C 0.5577(3) 0.37521(10) 0.5957(3) 0.0495(7) Uani 1 1 d . . . . .
H46A H 0.581071 0.352788 0.558135 0.059 Uiso 1 1 calc R . . . .
H46B H 0.466883 0.375320 0.557248 0.059 Uiso 1 1 calc R . . . .
C47 C 0.5978(4) 0.41511(11) 0.5668(3) 0.0688(10) Uani 1 1 d . . . . .
H47A H 0.570429 0.437835 0.599906 0.083 Uiso 1 1 calc R . . . .
H47B H 0.688805 0.415764 0.607904 0.083 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.380(3) . ?
O1 C36 1.417(3) . ?
O2 C2 1.394(3) . ?
O2 C37 1.427(3) . ?
O3 C10 1.384(3) . ?
O3 C38 1.418(3) . ?
O4 C7 1.379(3) . ?
O4 C39 1.428(3) . ?
O5 C17 1.232(3) . ?
O6 N1 1.380(3) . ?
O7 C20 1.382(3) . ?
O7 C41 1.426(3) . ?
O8 C23 1.373(3) . ?
O8 C40 1.418(3) . ?
O9 C30 1.376(3) . ?
O9 C42 1.420(3) . ?
O10 C27 1.378(3) . ?
O10 C43 1.423(3) . ?
N1 C14 1.299(3) . ?
C1 C2 1.384(3) . ?
C1 C6 1.397(3) . ?
C1 C35 1.516(3) . ?
C2 C3 1.397(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 C5 1.393(3) . ?
C4 C31 1.519(3) . ?
C5 C6 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 C12 1.394(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) . ?
C9 C10 1.395(3) . ?
C9 C32 1.521(3) . ?
C10 C11 1.389(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.403(3) . ?
C12 C31 1.517(3) . ?
C13 C14 1.472(3) . ?
C13 C18 1.338(3) . ?
C13 C32 1.509(3) . ?
C14 C15 1.452(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.334(3) . ?
C16 C17 1.486(3) . ?
C16 C33 1.516(3) . ?
C17 C18 1.463(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.400(3) . ?
C19 C24 1.389(3) . ?
C19 C33 1.516(3) . ?
C20 C21 1.386(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.392(3) . ?
C22 C23 1.400(3) . ?
C22 C34 1.516(3) . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(3) . ?
C25 C30 1.400(3) . ?
C25 C34 1.515(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.393(3) . ?
C27 C28 1.395(3) . ?
C28 C29 1.394(3) . ?
C28 C35 1.515(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.390(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
O11 H11A 0.8200 . ?
O11 C47 1.407(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C45 1.485(4) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.488(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.471(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?

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
C5 O1 C36 117.16(18) . . ?
C2 O2 C37 115.85(17) . . ?
C10 O3 C38 117.78(18) . . ?
C7 O4 C39 116.0(2) . . ?
C20 O7 C41 116.61(18) . . ?
C23 O8 C40 117.49(19) . . ?
C30 O9 C42 117.79(18) . . ?
C27 O10 C43 116.88(18) . . ?
C14 N1 O6 113.44(19) . . ?
C2 C1 C6 118.0(2) . . ?
C2 C1 C35 121.7(2) . . ?
C6 C1 C35 120.2(2) . . ?
O2 C2 C3 121.5(2) . . ?
C1 C2 O2 117.21(19) . . ?
C1 C2 C3 121.1(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(2) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.0(2) . . ?
C3 C4 C31 120.7(2) . . ?
C5 C4 C31 121.2(2) . . ?
O1 C5 C4 115.54(19) . . ?
O1 C5 C6 123.5(2) . . ?
C6 C5 C4 121.0(2) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
O4 C7 C8 122.8(2) . . ?
O4 C7 C12 116.5(2) . . ?
C8 C7 C12 120.7(2) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(2) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 118.0(2) . . ?
C8 C9 C32 120.8(2) . . ?
C10 C9 C32 121.2(2) . . ?
O3 C10 C9 115.7(2) . . ?
O3 C10 C11 123.6(2) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.3(2) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.8(2) . . ?
C7 C12 C31 121.7(2) . . ?
C11 C12 C31 120.4(2) . . ?
C14 C13 C32 119.5(2) . . ?
C18 C13 C14 118.3(2) . . ?
C18 C13 C32 122.2(2) . . ?
N1 C14 C13 115.8(2) . . ?
N1 C14 C15 125.1(2) . . ?
C15 C14 C13 119.1(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.5(2) . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C17 119.3(2) . . ?
C15 C16 C33 122.9(2) . . ?
C17 C16 C33 117.8(2) . . ?
O5 C17 C16 121.2(2) . . ?
O5 C17 C18 121.5(2) . . ?
C18 C17 C16 117.3(2) . . ?
C13 C18 C17 123.4(2) . . ?
C13 C18 H18 118.3 . . ?
C17 C18 H18 118.3 . . ?
C20 C19 C33 121.2(2) . . ?
C24 C19 C20 118.8(2) . . ?
C24 C19 C33 119.95(19) . . ?
O7 C20 C19 116.67(19) . . ?
O7 C20 C21 123.34(19) . . ?
C21 C20 C19 120.0(2) . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.3(2) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 118.5(2) . . ?
C21 C22 C34 121.13(19) . . ?
C23 C22 C34 120.3(2) . . ?
O8 C23 C22 115.3(2) . . ?
O8 C23 C24 124.4(2) . . ?
C24 C23 C22 120.3(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 118.6(2) . . ?
C26 C25 C34 120.6(2) . . ?
C30 C25 C34 120.8(2) . . ?
C25 C26 H26 119.3 . . ?
C25 C26 C27 121.4(2) . . ?
C27 C26 H26 119.3 . . ?
O10 C27 C26 123.3(2) . . ?
O10 C27 C28 116.68(19) . . ?
C26 C27 C28 120.0(2) . . ?
C27 C28 C35 121.0(2) . . ?
C29 C28 C27 118.6(2) . . ?
C29 C28 C35 120.4(2) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.5(2) . . ?
C30 C29 H29 119.2 . . ?
O9 C30 C25 115.50(19) . . ?
O9 C30 C29 124.7(2) . . ?
C29 C30 C25 119.8(2) . . ?
C4 C31 H31A 109.4 . . ?
C4 C31 H31B 109.4 . . ?
C12 C31 C4 111.02(17) . . ?
C12 C31 H31A 109.4 . . ?
C12 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C9 C32 H32A 109.1 . . ?
C9 C32 H32B 109.1 . . ?
C13 C32 C9 112.52(18) . . ?
C13 C32 H32A 109.1 . . ?
C13 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
C16 C33 C19 110.15(18) . . ?
C16 C33 H33A 109.6 . . ?
C16 C33 H33B 109.6 . . ?
C19 C33 H33A 109.6 . . ?
C19 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C22 C34 H34A 109.3 . . ?
C22 C34 H34B 109.3 . . ?
C25 C34 C22 111.43(17) . . ?
C25 C34 H34A 109.3 . . ?
C25 C34 H34B 109.3 . . ?
H34A C34 H34B 108.0 . . ?
C1 C35 H35A 109.0 . . ?
C1 C35 H35B 109.0 . . ?
C28 C35 C1 112.99(18) . . ?
C28 C35 H35A 109.0 . . ?
C28 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 H40A 109.5 . . ?
O8 C40 H40B 109.5 . . ?
O8 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 O11 H11A 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
C44 C45 H45A 109.0 . . ?
C44 C45 H45B 109.0 . . ?
C44 C45 C46 113.0(3) . . ?
H45A C45 H45B 107.8 . . ?
C46 C45 H45A 109.0 . . ?
C46 C45 H45B 109.0 . . ?
C45 C46 H46A 108.2 . . ?
C45 C46 H46B 108.2 . . ?
H46A C46 H46B 107.4 . . ?
C47 C46 C45 116.4(3) . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
O11 C47 C46 114.1(3) . . ?
O11 C47 H47A 108.7 . . ?
O11 C47 H47B 108.7 . . ?
C46 C47 H47A 108.7 . . ?
C46 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.273
_oxdiff_exptl_absorpt_empirical_full_min 0.537
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1904898'
loop_
_audit_author_name
_audit_author_address
wo
;Shanghai Advanced Research Institute Chinese Academy of Sciences 
China
;
_audit_update_record             
;
2019-03-22 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C43 H45 N O10, C4 H8 O2'
_chemical_formula_sum            'C47 H53 N O12'
_chemical_formula_weight         823.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   42.729(8)
_cell_length_b                   12.651(2)
_cell_length_c                   16.865(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.628(8)
_cell_angle_gamma                90
_cell_volume                     9073(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2501
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.44
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1043 before and 0.0741 after correction. The Ratio of minimum to maximum transmission is 0.6318. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1783
_diffrn_reflns_av_unetI/netI     0.1406
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51219
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.008
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_min         0.958
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3281
_reflns_number_total             7921
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         1.004
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.290
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.2285
_refine_ls_R_factor_gt           0.1310
_refine_ls_restrained_S_all      1.337
_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)+(0.1222P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3451
_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, All O(H) groups
2. Rigid bond restraints
 N1, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C14(H14A,H14B), C21(H21A,H21B), C28(H28A,H28B), C35(H35A,H35B),
 C48(H48A,H48B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C10(H10), C13(H13), C16(H16), C19(H19), C23(H23), C26(H26),
 C30(H30), C33(H33)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C)
4.d Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
O1 O 0.03265(11) 0.4979(4) 0.1841(3) 0.0565(8) Uani 1 1 d . U . . .
O2 O 0.04916(11) 0.8510(4) 0.3761(3) 0.0591(8) Uani 1 1 d . U . . .
O3 O 0.12644(11) 0.2898(3) 0.1901(3) 0.0524(8) Uani 1 1 d . U . . .
O4 O 0.09601(11) 0.4728(4) 0.4706(3) 0.0547(8) Uani 1 1 d . U . . .
O5 O 0.21168(11) 0.4286(3) 0.4280(3) 0.0497(10) Uani 1 1 d . U . . .
O6 O 0.20352(12) 0.5005(4) 0.0709(3) 0.0601(10) Uani 1 1 d . U . . .
H6 H 0.212533 0.500882 0.028786 0.090 Uiso 1 1 calc GR . . . .
O7 O 0.23060(12) 0.8137(4) 0.3631(3) 0.0561(8) Uani 1 1 d . U . . .
O8 O 0.19309(11) 0.9130(3) 0.0490(3) 0.0524(8) Uani 1 1 d . U . . .
O9 O 0.13872(11) 1.0687(4) 0.3066(3) 0.0568(8) Uani 1 1 d . U . . .
O10 O 0.06612(12) 0.8527(4) 0.0720(3) 0.0662(8) Uani 1 1 d . U . . .
N1 N 0.22124(14) 0.5608(4) 0.1298(3) 0.0481(8) Uani 1 1 d . U . . .
C1 C 0.03786(17) 0.5867(6) 0.2302(5) 0.0554(7) Uani 1 1 d . U . . .
C2 C 0.03584(17) 0.6906(6) 0.1990(4) 0.0557(7) Uani 1 1 d . U . . .
H2 H 0.031334 0.701531 0.143284 0.067 Uiso 1 1 calc R . . . .
C3 C 0.04048(17) 0.7765(6) 0.2501(4) 0.0561(7) Uani 1 1 d . U . . .
C4 C 0.04640(17) 0.7605(6) 0.3293(5) 0.0566(7) Uani 1 1 d . U . . .
C5 C 0.04831(17) 0.6592(5) 0.3610(5) 0.0552(7) Uani 1 1 d . U . . .
H5 H 0.052241 0.649397 0.416897 0.066 Uiso 1 1 calc R . . . .
C6 C 0.04453(17) 0.5734(6) 0.3116(5) 0.0544(6) Uani 1 1 d . U . . .
C7 C 0.04778(17) 0.4589(5) 0.3458(4) 0.0531(7) Uani 1 1 d . U . . .
H7A H 0.032169 0.412149 0.316052 0.064 Uiso 1 1 calc R . . . .
H7B H 0.043520 0.459031 0.402439 0.064 Uiso 1 1 calc R . . . .
C8 C 0.08103(17) 0.4167(5) 0.3386(4) 0.0518(6) Uani 1 1 d . U . . .
C9 C 0.10428(18) 0.4262(5) 0.3995(4) 0.0520(7) Uani 1 1 d . U . . .
C10 C 0.13486(17) 0.3934(5) 0.3919(4) 0.0498(7) Uani 1 1 d . U . . .
H10 H 0.150850 0.401537 0.434727 0.060 Uiso 1 1 calc R . . . .
C11 C 0.14165(17) 0.3480(5) 0.3196(4) 0.0486(6) Uani 1 1 d . U . . .
C12 C 0.11834(17) 0.3362(5) 0.2600(4) 0.0504(7) Uani 1 1 d . U . . .
C13 C 0.08743(17) 0.3678(5) 0.2685(4) 0.0510(7) Uani 1 1 d . U . . .
H13 H 0.071146 0.355933 0.226872 0.061 Uiso 1 1 calc R . . . .
C14 C 0.17519(16) 0.3135(5) 0.3098(4) 0.0465(7) Uani 1 1 d . U . . .
H14A H 0.184193 0.278346 0.359288 0.056 Uiso 1 1 calc R . . . .
H14B H 0.174918 0.261495 0.265853 0.056 Uiso 1 1 calc R . . . .
C15 C 0.19596(16) 0.4065(5) 0.2918(4) 0.0455(6) Uani 1 1 d . U . . .
C16 C 0.19805(16) 0.4400(5) 0.2175(4) 0.0454(7) Uani 1 1 d . U . . .
H16 H 0.186571 0.404169 0.174506 0.054 Uiso 1 1 calc R . . . .
C17 C 0.21705(16) 0.5280(5) 0.2014(4) 0.0462(7) Uani 1 1 d . U . . .
C18 C 0.23383(16) 0.5876(5) 0.2660(4) 0.0465(6) Uani 1 1 d . U . . .
C19 C 0.23112(16) 0.5545(5) 0.3398(4) 0.0461(7) Uani 1 1 d . U . . .
H19 H 0.241656 0.593003 0.382831 0.055 Uiso 1 1 calc R . . . .
C20 C 0.21270(16) 0.4618(5) 0.3578(4) 0.0460(7) Uani 1 1 d . U . . .
C21 C 0.25319(17) 0.6843(5) 0.2479(4) 0.0479(7) Uani 1 1 d . U . . .
H21A H 0.268128 0.701322 0.294779 0.057 Uiso 1 1 calc R . . . .
H21B H 0.265503 0.668752 0.202520 0.057 Uiso 1 1 calc R . . . .
C22 C 0.23184(17) 0.7788(5) 0.2276(4) 0.0500(6) Uani 1 1 d . U . . .
C23 C 0.22288(17) 0.8039(5) 0.1490(4) 0.0503(7) Uani 1 1 d . U . . .
H23 H 0.230851 0.762898 0.108284 0.060 Uiso 1 1 calc R . . . .
C24 C 0.20252(17) 0.8874(5) 0.1274(4) 0.0513(7) Uani 1 1 d . U . . .
C25 C 0.19037(17) 0.9453(5) 0.1861(4) 0.0523(6) Uani 1 1 d . U . . .
C26 C 0.20000(17) 0.9233(5) 0.2654(4) 0.0523(7) Uani 1 1 d . U . . .
H26 H 0.192445 0.965278 0.306198 0.063 Uiso 1 1 calc R . . . .
C27 C 0.22040(18) 0.8412(5) 0.2855(4) 0.0528(7) Uani 1 1 d . U . . .
C28 C 0.16574(17) 1.0314(5) 0.1646(4) 0.0539(7) Uani 1 1 d . U . . .
H28A H 0.171293 1.094947 0.197276 0.065 Uiso 1 1 calc R . . . .
H28B H 0.166358 1.051051 0.108000 0.065 Uiso 1 1 calc R . . . .
C29 C 0.13296(18) 0.9980(5) 0.1775(4) 0.0558(7) Uani 1 1 d . U . . .
C30 C 0.11478(18) 0.9417(6) 0.1187(5) 0.0580(7) Uani 1 1 d . U . . .
H30 H 0.123237 0.926252 0.070008 0.070 Uiso 1 1 calc R . . . .
C31 C 0.08527(19) 0.9085(6) 0.1294(5) 0.0606(7) Uani 1 1 d . U . . .
C32 C 0.07135(19) 0.9256(6) 0.1990(5) 0.0576(7) Uani 1 1 d . U . . .
C33 C 0.08958(18) 0.9853(5) 0.2586(5) 0.0565(7) Uani 1 1 d . U . . .
H33 H 0.080530 1.004693 0.305748 0.068 Uiso 1 1 calc R . . . .
C34 C 0.12028(18) 1.0160(6) 0.2494(4) 0.0561(7) Uani 1 1 d . U . . .
C35 C 0.03981(18) 0.8874(6) 0.2116(5) 0.0566(7) Uani 1 1 d . U . . .
H35A H 0.026778 0.884981 0.159771 0.068 Uiso 1 1 calc R . . . .
H35B H 0.029868 0.937852 0.246398 0.068 Uiso 1 1 calc R . . . .
C36 C 0.02962(18) 0.5133(6) 0.1002(4) 0.0597(12) Uani 1 1 d . U . . .
H36A H 0.024348 0.445963 0.073471 0.090 Uiso 1 1 calc GR . . . .
H36B H 0.049522 0.539847 0.083686 0.090 Uiso 1 1 calc GR . . . .
H36C H 0.012888 0.564772 0.085675 0.090 Uiso 1 1 calc GR . . . .
C37 C 0.05688(19) 0.8399(6) 0.4576(4) 0.0647(12) Uani 1 1 d . U . . .
H37A H 0.077826 0.808203 0.467486 0.097 Uiso 1 1 calc GR . . . .
H37B H 0.041394 0.794139 0.479766 0.097 Uiso 1 1 calc GR . . . .
H37C H 0.056846 0.909480 0.483120 0.097 Uiso 1 1 calc GR . . . .
C38 C 0.10171(17) 0.2500(6) 0.1356(4) 0.0558(12) Uani 1 1 d . U . . .
H38A H 0.110558 0.205022 0.096053 0.084 Uiso 1 1 calc GR . . . .
H38B H 0.090328 0.309103 0.108538 0.084 Uiso 1 1 calc GR . . . .
H38C H 0.087212 0.208384 0.164635 0.084 Uiso 1 1 calc GR . . . .
C39 C 0.11936(18) 0.4819(6) 0.5341(4) 0.0609(12) Uani 1 1 d . U . . .
H39A H 0.136012 0.528929 0.518990 0.091 Uiso 1 1 calc GR . . . .
H39B H 0.128234 0.411983 0.547454 0.091 Uiso 1 1 calc GR . . . .
H39C H 0.110234 0.511223 0.580432 0.091 Uiso 1 1 calc GR . . . .
C40 C 0.22332(19) 0.8844(6) 0.4249(4) 0.0600(12) Uani 1 1 d . U . . .
H40A H 0.231781 0.954686 0.415002 0.090 Uiso 1 1 calc GR . . . .
H40B H 0.232737 0.858070 0.476444 0.090 Uiso 1 1 calc GR . . . .
H40C H 0.200450 0.888992 0.425537 0.090 Uiso 1 1 calc GR . . . .
C41 C 0.20608(18) 0.8565(5) -0.0117(4) 0.0556(12) Uani 1 1 d . U . . .
H41A H 0.197918 0.884972 -0.063690 0.083 Uiso 1 1 calc GR . . . .
H41B H 0.200346 0.781721 -0.008608 0.083 Uiso 1 1 calc GR . . . .
H41C H 0.229032 0.863467 -0.005072 0.083 Uiso 1 1 calc GR . . . .
C42 C 0.12481(18) 1.0932(6) 0.3791(4) 0.0585(12) Uani 1 1 d . U . . .
H42A H 0.105880 1.136069 0.366387 0.088 Uiso 1 1 calc GR . . . .
H42B H 0.139937 1.132667 0.415148 0.088 Uiso 1 1 calc GR . . . .
H42C H 0.119166 1.027402 0.404867 0.088 Uiso 1 1 calc GR . . . .
C43 C 0.0792(2) 0.7886(7) 0.0193(5) 0.0732(13) Uani 1 1 d . U . . .
H43A H 0.063519 0.771972 -0.025244 0.110 Uiso 1 1 calc GR . . . .
H43B H 0.086449 0.723050 0.046142 0.110 Uiso 1 1 calc GR . . . .
H43C H 0.097130 0.824707 -0.000843 0.110 Uiso 1 1 calc GR . . . .
O11 O 0.15352(18) 0.7016(6) 0.3850(5) 0.1168(15) Uani 1 1 d . U . . .
O12 O 0.13661(17) 0.8352(6) 0.4520(5) 0.1209(17) Uani 1 1 d . U . . .
C46 C 0.1754(3) 0.7212(8) 0.5166(7) 0.1183(18) Uani 1 1 d . U . . .
H46A H 0.163721 0.700728 0.561323 0.178 Uiso 1 1 calc GR . . . .
H46B H 0.189737 0.779501 0.533009 0.178 Uiso 1 1 calc GR . . . .
H46C H 0.187610 0.660678 0.500373 0.178 Uiso 1 1 calc GR . . . .
C47 C 0.1526(3) 0.7565(10) 0.4472(9) 0.1176(16) Uani 1 1 d . U . . .
C48 C 0.1327(3) 0.7371(9) 0.3157(7) 0.1172(16) Uani 1 1 d . U . . .
H48A H 0.110443 0.733668 0.327336 0.141 Uiso 1 1 calc R . . . .
H48B H 0.137630 0.810950 0.302043 0.141 Uiso 1 1 calc R . . . .
C49 C 0.1381(3) 0.6652(8) 0.2486(7) 0.1194(19) Uani 1 1 d . U . . .
H49A H 0.119744 0.666958 0.208869 0.179 Uiso 1 1 calc GR . . . .
H49B H 0.141290 0.592975 0.268750 0.179 Uiso 1 1 calc GR . . . .
H49C H 0.156763 0.688352 0.223979 0.179 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.372(8) . ?
O1 C36 1.422(8) . ?
O2 C4 1.388(8) . ?
O2 C37 1.389(8) . ?
O3 C12 1.391(8) . ?
O3 C38 1.423(8) . ?
O4 C9 1.411(8) . ?
O4 C39 1.395(8) . ?
O5 C20 1.261(7) . ?
O6 H6 0.8400 . ?
O6 N1 1.413(7) . ?
O7 C27 1.384(8) . ?
O7 C40 1.430(8) . ?
O8 C24 1.382(8) . ?
O8 C41 1.406(7) . ?
O9 C34 1.360(8) . ?
O9 C42 1.443(8) . ?
O10 C31 1.396(8) . ?
O10 C43 1.364(8) . ?
N1 C17 1.305(8) . ?
C1 C2 1.415(9) . ?
C1 C6 1.386(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.389(9) . ?
C3 C4 1.351(10) . ?
C3 C35 1.545(10) . ?
C4 C5 1.388(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.367(9) . ?
C6 C7 1.560(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.533(10) . ?
C8 C9 1.362(9) . ?
C8 C13 1.386(9) . ?
C9 C10 1.389(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.404(9) . ?
C11 C12 1.352(9) . ?
C11 C14 1.522(9) . ?
C12 C13 1.401(9) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.522(9) . ?
C15 C16 1.334(9) . ?
C15 C20 1.443(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(9) . ?
C17 C18 1.455(9) . ?
C18 C19 1.329(9) . ?
C18 C21 1.525(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.461(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.522(9) . ?
C22 C23 1.380(9) . ?
C22 C27 1.382(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(9) . ?
C24 C25 1.374(9) . ?
C25 C26 1.388(9) . ?
C25 C28 1.533(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.377(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(10) . ?
C29 C30 1.394(10) . ?
C29 C34 1.394(10) . ?
C30 H30 0.9500 . ?
C30 C31 1.358(10) . ?
C31 C32 1.384(10) . ?
C32 C33 1.426(10) . ?
C32 C35 1.467(10) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O11 C47 1.261(14) . ?
O11 C48 1.469(12) . ?
O12 C47 1.215(13) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.516(14) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.487(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C36 116.4(6) . . ?
C4 O2 C37 118.6(6) . . ?
C12 O3 C38 117.8(6) . . ?
C9 O4 C39 117.8(6) . . ?
N1 O6 H6 109.5 . . ?
C27 O7 C40 117.5(5) . . ?
C24 O8 C41 118.6(5) . . ?
C34 O9 C42 116.6(6) . . ?
C43 O10 C31 120.1(6) . . ?
C17 N1 O6 111.5(5) . . ?
O1 C1 C2 123.3(7) . . ?
O1 C1 C6 117.9(6) . . ?
C6 C1 C2 118.8(7) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C35 117.0(7) . . ?
C4 C3 C2 119.9(7) . . ?
C4 C3 C35 123.0(7) . . ?
O2 C4 C5 123.0(7) . . ?
C3 C4 O2 115.9(7) . . ?
C3 C4 C5 121.1(7) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(7) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C7 118.8(6) . . ?
C5 C6 C1 120.5(7) . . ?
C5 C6 C7 120.8(7) . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
C6 C7 C8 110.1(6) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C9 C8 C7 121.5(7) . . ?
C9 C8 C13 119.5(7) . . ?
C13 C8 C7 118.9(7) . . ?
O4 C9 C10 121.3(7) . . ?
C8 C9 O4 116.9(6) . . ?
C8 C9 C10 121.8(7) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(7) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C14 119.2(6) . . ?
C12 C11 C10 119.4(7) . . ?
C12 C11 C14 121.4(6) . . ?
C11 C12 O3 116.7(6) . . ?
C11 C12 C13 121.8(7) . . ?
C13 C12 O3 121.5(6) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 C8 118.7(7) . . ?
C12 C13 H13 120.6 . . ?
C11 C14 H14A 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 C11 111.9(5) . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C16 C15 C14 121.8(6) . . ?
C16 C15 C20 119.8(6) . . ?
C20 C15 C14 118.4(6) . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.4(7) . . ?
C17 C16 H16 119.3 . . ?
N1 C17 C16 124.1(6) . . ?
N1 C17 C18 115.2(6) . . ?
C16 C17 C18 120.8(6) . . ?
C17 C18 C21 120.2(6) . . ?
C19 C18 C17 117.2(6) . . ?
C19 C18 C21 122.6(6) . . ?
C18 C19 H19 118.5 . . ?
C18 C19 C20 123.1(6) . . ?
C20 C19 H19 118.5 . . ?
O5 C20 C15 120.1(6) . . ?
O5 C20 C19 122.1(6) . . ?
C15 C20 C19 117.7(6) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 C18 110.5(6) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C23 C22 C21 120.0(6) . . ?
C27 C22 C21 122.4(7) . . ?
C27 C22 C23 117.6(7) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.2(7) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 O8 122.9(6) . . ?
C25 C24 O8 118.0(6) . . ?
C25 C24 C23 119.0(7) . . ?
C24 C25 C26 119.4(7) . . ?
C24 C25 C28 120.5(7) . . ?
C26 C25 C28 120.1(6) . . ?
C25 C26 H26 119.7 . . ?
C25 C26 C27 120.5(7) . . ?
C27 C26 H26 119.7 . . ?
O7 C27 C22 115.1(6) . . ?
O7 C27 C26 123.7(6) . . ?
C22 C27 C26 121.1(7) . . ?
C25 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
H28A C28 H28B 107.7 . . ?
C29 C28 C25 113.3(6) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
C30 C29 C28 120.3(7) . . ?
C34 C29 C28 121.9(7) . . ?
C34 C29 C30 117.7(7) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.6(7) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 O10 123.6(7) . . ?
C32 C31 O10 113.3(7) . . ?
C32 C31 C30 123.1(8) . . ?
C31 C32 C33 115.5(7) . . ?
C31 C32 C35 123.3(7) . . ?
C33 C32 C35 121.2(7) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 C32 121.7(7) . . ?
C34 C33 H33 119.2 . . ?
O9 C34 C29 116.7(7) . . ?
O9 C34 C33 123.0(7) . . ?
C29 C34 C33 120.2(7) . . ?
C3 C35 H35A 109.1 . . ?
C3 C35 H35B 109.1 . . ?
C32 C35 C3 112.3(6) . . ?
C32 C35 H35A 109.1 . . ?
C32 C35 H35B 109.1 . . ?
H35A C35 H35B 107.9 . . ?
O1 C36 H36A 109.5 . . ?
O1 C36 H36B 109.5 . . ?
O1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 H38A 109.5 . . ?
O3 C38 H38B 109.5 . . ?
O3 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O9 C42 H42A 109.5 . . ?
O9 C42 H42B 109.5 . . ?
O9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 H43A 109.5 . . ?
O10 C43 H43B 109.5 . . ?
O10 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C47 O11 C48 115.3(9) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
O11 C47 C46 114.2(11) . . ?
O12 C47 O11 124.8(13) . . ?
O12 C47 C46 120.9(14) . . ?
O11 C48 H48A 110.3 . . ?
O11 C48 H48B 110.3 . . ?
H48A C48 H48B 108.6 . . ?
C49 C48 O11 106.9(9) . . ?
C49 C48 H48A 110.3 . . ?
C49 C48 H48B 110.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
O1 C1 C2 C3 177.9(7) . . . . ?
O1 C1 C6 C5 -176.6(6) . . . . ?
O1 C1 C6 C7 3.7(10) . . . . ?
O2 C4 C5 C6 178.2(7) . . . . ?
O3 C12 C13 C8 -177.9(6) . . . . ?
O4 C9 C10 C11 -179.7(6) . . . . ?
O6 N1 C17 C16 2.4(9) . . . . ?
O6 N1 C17 C18 -178.4(5) . . . . ?
O8 C24 C25 C26 -178.3(6) . . . . ?
O8 C24 C25 C28 3.3(10) . . . . ?
O10 C31 C32 C33 -178.0(6) . . . . ?
O10 C31 C32 C35 0.9(10) . . . . ?
N1 C17 C18 C19 -177.7(6) . . . . ?
N1 C17 C18 C21 3.0(9) . . . . ?
C1 C2 C3 C4 -1.0(11) . . . . ?
C1 C2 C3 C35 176.6(7) . . . . ?
C1 C6 C7 C8 83.1(8) . . . . ?
C2 C1 C6 C5 1.6(11) . . . . ?
C2 C1 C6 C7 -178.1(6) . . . . ?
C2 C3 C4 O2 -176.9(6) . . . . ?
C2 C3 C4 C5 0.7(11) . . . . ?
C2 C3 C35 C32 -95.0(8) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C4 C3 C35 C32 82.6(9) . . . . ?
C4 C5 C6 C1 -1.9(11) . . . . ?
C4 C5 C6 C7 177.8(7) . . . . ?
C5 C6 C7 C8 -96.6(8) . . . . ?
C6 C1 C2 C3 -0.1(11) . . . . ?
C6 C7 C8 C9 93.5(8) . . . . ?
C6 C7 C8 C13 -86.6(8) . . . . ?
C7 C8 C9 O4 2.4(9) . . . . ?
C7 C8 C9 C10 -176.4(6) . . . . ?
C7 C8 C13 C12 175.5(6) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C8 C13 C12 -4.6(10) . . . . ?
C9 C10 C11 C12 -0.8(10) . . . . ?
C9 C10 C11 C14 178.9(6) . . . . ?
C10 C11 C12 O3 -179.4(6) . . . . ?
C10 C11 C12 C13 -0.2(10) . . . . ?
C10 C11 C14 C15 -79.2(8) . . . . ?
C11 C12 C13 C8 2.9(10) . . . . ?
C11 C14 C15 C16 -87.4(8) . . . . ?
C11 C14 C15 C20 90.0(7) . . . . ?
C12 C11 C14 C15 100.5(8) . . . . ?
C13 C8 C9 O4 -177.5(6) . . . . ?
C13 C8 C9 C10 3.7(10) . . . . ?
C14 C11 C12 O3 0.9(9) . . . . ?
C14 C11 C12 C13 -179.9(6) . . . . ?
C14 C15 C16 C17 178.9(6) . . . . ?
C14 C15 C20 O5 4.8(10) . . . . ?
C14 C15 C20 C19 -176.6(6) . . . . ?
C15 C16 C17 N1 176.4(7) . . . . ?
C15 C16 C17 C18 -2.8(10) . . . . ?
C16 C15 C20 O5 -177.6(6) . . . . ?
C16 C15 C20 C19 0.9(10) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C16 C17 C18 C21 -177.7(6) . . . . ?
C17 C18 C19 C20 0.9(10) . . . . ?
C17 C18 C21 C22 77.3(8) . . . . ?
C18 C19 C20 O5 176.4(7) . . . . ?
C18 C19 C20 C15 -2.1(10) . . . . ?
C18 C21 C22 C23 -96.8(7) . . . . ?
C18 C21 C22 C27 82.2(8) . . . . ?
C19 C18 C21 C22 -102.0(8) . . . . ?
C20 C15 C16 C17 1.5(10) . . . . ?
C21 C18 C19 C20 -179.9(6) . . . . ?
C21 C22 C23 C24 177.8(6) . . . . ?
C21 C22 C27 O7 2.1(10) . . . . ?
C21 C22 C27 C26 -177.0(7) . . . . ?
C22 C23 C24 O8 -179.4(6) . . . . ?
C22 C23 C24 C25 -1.5(11) . . . . ?
C23 C22 C27 O7 -178.9(6) . . . . ?
C23 C22 C27 C26 2.0(10) . . . . ?
C23 C24 C25 C26 3.6(10) . . . . ?
C23 C24 C25 C28 -174.7(6) . . . . ?
C24 C25 C26 C27 -3.0(11) . . . . ?
C24 C25 C28 C29 103.0(8) . . . . ?
C25 C26 C27 O7 -178.9(6) . . . . ?
C25 C26 C27 C22 0.1(11) . . . . ?
C25 C28 C29 C30 -84.8(8) . . . . ?
C25 C28 C29 C34 91.3(8) . . . . ?
C26 C25 C28 C29 -75.3(9) . . . . ?
C27 C22 C23 C24 -1.3(10) . . . . ?
C28 C25 C26 C27 175.4(6) . . . . ?
C28 C29 C30 C31 178.5(7) . . . . ?
C28 C29 C34 O9 2.3(10) . . . . ?
C28 C29 C34 C33 179.0(7) . . . . ?
C29 C30 C31 O10 179.4(6) . . . . ?
C29 C30 C31 C32 -1.4(12) . . . . ?
C30 C29 C34 O9 178.4(6) . . . . ?
C30 C29 C34 C33 -4.9(10) . . . . ?
C30 C31 C32 C33 2.7(11) . . . . ?
C30 C31 C32 C35 -178.4(7) . . . . ?
C31 C32 C33 C34 -5.3(11) . . . . ?
C31 C32 C35 C3 91.0(9) . . . . ?
C32 C33 C34 O9 -176.9(6) . . . . ?
C32 C33 C34 C29 6.6(11) . . . . ?
C33 C32 C35 C3 -90.1(8) . . . . ?
C34 C29 C30 C31 2.3(11) . . . . ?
C35 C3 C4 O2 5.6(11) . . . . ?
C35 C3 C4 C5 -176.8(7) . . . . ?
C35 C32 C33 C34 175.7(7) . . . . ?
C36 O1 C1 C2 9.2(10) . . . . ?
C36 O1 C1 C6 -172.7(6) . . . . ?
C37 O2 C4 C3 -176.7(6) . . . . ?
C37 O2 C4 C5 5.7(10) . . . . ?
C38 O3 C12 C11 163.0(6) . . . . ?
C38 O3 C12 C13 -16.2(9) . . . . ?
C39 O4 C9 C8 179.1(6) . . . . ?
C39 O4 C9 C10 -2.0(9) . . . . ?
C40 O7 C27 C22 171.0(6) . . . . ?
C40 O7 C27 C26 -9.9(10) . . . . ?
C41 O8 C24 C23 -4.0(9) . . . . ?
C41 O8 C24 C25 178.1(6) . . . . ?
C42 O9 C34 C29 176.1(6) . . . . ?
C42 O9 C34 C33 -0.5(10) . . . . ?
C43 O10 C31 C30 29.6(10) . . . . ?
C43 O10 C31 C32 -149.7(7) . . . . ?
C47 O11 C48 C49 178.0(9) . . . . ?
C48 O11 C47 O12 -1.7(17) . . . . ?
C48 O11 C47 C46 -177.2(8) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.441 446.4 14.3 ?
2 0.148 0.250 0.533 7.2 0.1 ?
3 0.148 0.750 0.033 7.2 0.1 ?
4 0.352 0.250 0.467 7.2 0.1 ?
5 0.352 0.750 0.967 7.2 0.1 ?
6 0.500 0.500 -0.768 446.4 14.3 ?
7 0.648 0.250 0.033 7.2 0.1 ?
8 0.648 0.750 0.533 7.2 0.1 ?
9 0.852 0.250 0.967 7.2 0.1 ?
10 0.852 0.750 0.467 7.2 0.1 ?

_olex2_submission_special_instructions 'No special instructions were received'
