# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_z
_database_code_depnum_ccdc_archive 'CCDC 1875858'
loop_
_audit_author_name
_audit_author_address
XiaoliZhao
;N???'f?f??P??fb 
China
;
_audit_update_record             
;
2018-10-29 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H19 N O3'
_chemical_formula_weight         273.32

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.4043(11)
_cell_length_b                   9.8807(10)
_cell_length_c                   25.367(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.040(3)
_cell_angle_gamma                90.00
_cell_volume                     2854.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9641
_exptl_absorpt_correction_T_max  0.9896
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32545
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5029
_reflns_number_gt                2707
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0443P)²+0.6261P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5029
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O4 O 0.68421(13) 0.28085(15) 0.13491(6) 0.0550(4) Uani 1 1 d . . .
O5 O 1.02077(16) 0.5048(2) 0.20647(7) 0.0859(6) Uani 1 1 d . . .
O6 O 1.01924(14) 0.2978(2) 0.17544(7) 0.0764(5) Uani 1 1 d . . .
N2 N 0.69227(16) 0.3973(2) 0.10159(8) 0.0562(5) Uani 1 1 d . . .
C17 C 0.3930(2) 0.4592(3) 0.13750(11) 0.0681(7) Uani 1 1 d . . .
H17A H 0.4113 0.4889 0.1717 0.082 Uiso 1 1 calc R . .
C18 C 0.2790(3) 0.4251(3) 0.12271(15) 0.0815(9) Uani 1 1 d . . .
H18A H 0.2208 0.4311 0.1469 0.098 Uiso 1 1 calc R . .
C19 C 0.2517(3) 0.3824(3) 0.07263(16) 0.0875(10) Uani 1 1 d . . .
H19A H 0.1743 0.3614 0.0625 0.105 Uiso 1 1 calc R . .
C20 C 0.3372(3) 0.3701(3) 0.03692(13) 0.0866(9) Uani 1 1 d . . .
H20A H 0.3183 0.3398 0.0028 0.104 Uiso 1 1 calc R . .
C21 C 0.4519(2) 0.4031(3) 0.05212(12) 0.0752(8) Uani 1 1 d . . .
H21A H 0.5104 0.3935 0.0282 0.090 Uiso 1 1 calc R . .
C22 C 0.4804(2) 0.4498(2) 0.10219(11) 0.0599(7) Uani 1 1 d . . .
C23 C 0.6039(2) 0.4961(3) 0.11697(11) 0.0715(8) Uani 1 1 d . . .
H23A H 0.6181 0.5819 0.0998 0.086 Uiso 1 1 calc R . .
H23B H 0.6120 0.5103 0.1548 0.086 Uiso 1 1 calc R . .
C24 C 0.8122(2) 0.4453(3) 0.11323(10) 0.0604(7) Uani 1 1 d . . .
H24A H 0.8156 0.5426 0.1059 0.072 Uiso 1 1 calc R . .
C25 C 0.8992(2) 0.3725(3) 0.08009(11) 0.0783(9) Uani 1 1 d . . .
H25A H 0.9739 0.4195 0.0839 0.094 Uiso 1 1 calc R . .
H25B H 0.8718 0.3789 0.0433 0.094 Uiso 1 1 calc R . .
C26 C 0.9199(2) 0.2237(3) 0.09349(12) 0.0829(9) Uani 1 1 d . . .
H26A H 0.8508 0.1730 0.0813 0.099 Uiso 1 1 calc R . .
H26B H 0.9851 0.1917 0.0738 0.099 Uiso 1 1 calc R . .
C27 C 0.9456(2) 0.1917(3) 0.15081(12) 0.0750(8) Uani 1 1 d . . .
H27A H 0.9916 0.1078 0.1524 0.090 Uiso 1 1 calc R . .
C28 C 0.9647(2) 0.4127(3) 0.18715(10) 0.0650(7) Uani 1 1 d . . .
C29 C 0.8350(2) 0.4221(2) 0.17263(10) 0.0561(6) Uani 1 1 d . . .
H29A H 0.8019 0.4978 0.1918 0.067 Uiso 1 1 calc R . .
C30 C 0.7631(2) 0.2939(3) 0.18258(9) 0.0558(6) Uani 1 1 d . . .
C31 C 0.8417(2) 0.1703(3) 0.18361(11) 0.0690(7) Uani 1 1 d . . .
H31A H 0.8687 0.1511 0.2197 0.083 Uiso 1 1 calc R . .
H31B H 0.7972 0.0928 0.1703 0.083 Uiso 1 1 calc R . .
C32 C 0.6902(2) 0.3005(3) 0.23048(10) 0.0854(9) Uani 1 1 d . . .
H32A H 0.6482 0.2170 0.2339 0.128 Uiso 1 1 calc R . .
H32B H 0.6353 0.3739 0.2266 0.128 Uiso 1 1 calc R . .
H32C H 0.7406 0.3148 0.2615 0.128 Uiso 1 1 calc R . .
O1 O 0.18975(13) 0.96761(15) 0.12364(6) 0.0562(4) Uani 1 1 d . . .
O2 O 0.53119(15) 0.75306(19) 0.19525(7) 0.0748(5) Uani 1 1 d . . .
O3 O 0.52685(14) 0.9563(2) 0.16070(8) 0.0771(6) Uani 1 1 d . . .
N1 N 0.19884(15) 0.85183(19) 0.08980(7) 0.0510(5) Uani 1 1 d . . .
C1 C -0.0980(2) 0.7972(2) 0.12693(10) 0.0599(7) Uani 1 1 d . . .
H1A H -0.0801 0.7641 0.1607 0.072 Uiso 1 1 calc R . .
C2 C -0.2108(2) 0.8406(3) 0.11340(12) 0.0697(8) Uani 1 1 d . . .
H2A H -0.2686 0.8355 0.1379 0.084 Uiso 1 1 calc R . .
C3 C -0.2373(2) 0.8907(3) 0.06429(13) 0.0739(8) Uani 1 1 d . . .
H3A H -0.3131 0.9204 0.0553 0.089 Uiso 1 1 calc R . .
C4 C -0.1524(2) 0.8976(3) 0.02798(11) 0.0764(8) Uani 1 1 d . . .
H4A H -0.1705 0.9322 -0.0056 0.092 Uiso 1 1 calc R . .
C5 C -0.0408(2) 0.8532(3) 0.04147(10) 0.0644(7) Uani 1 1 d . . .
H5A H 0.0163 0.8575 0.0167 0.077 Uiso 1 1 calc R . .
C6 C -0.0117(2) 0.8025(2) 0.09097(9) 0.0502(6) Uani 1 1 d . . .
C7 C 0.1105(2) 0.7515(2) 0.10432(10) 0.0604(7) Uani 1 1 d . . .
H7A H 0.1195 0.7331 0.1419 0.072 Uiso 1 1 calc R . .
H7B H 0.1229 0.6676 0.0856 0.072 Uiso 1 1 calc R . .
C8 C 0.31909(19) 0.8043(2) 0.10077(9) 0.0540(6) Uani 1 1 d . . .
H8A H 0.3227 0.7070 0.0936 0.065 Uiso 1 1 calc R . .
C9 C 0.4043(2) 0.8774(3) 0.06681(10) 0.0723(8) Uani 1 1 d . . .
H9A H 0.3766 0.8682 0.0302 0.087 Uiso 1 1 calc R . .
H9B H 0.4798 0.8324 0.0708 0.087 Uiso 1 1 calc R . .
C10 C 0.4224(2) 1.0266(3) 0.07862(12) 0.0833(9) Uani 1 1 d . . .
H10A H 0.3516 1.0749 0.0671 0.100 Uiso 1 1 calc R . .
H10B H 0.4855 1.0595 0.0579 0.100 Uiso 1 1 calc R . .
C11 C 0.4515(2) 1.0612(3) 0.13629(13) 0.0790(9) Uani 1 1 d . . .
H11A H 0.4963 1.1459 0.1372 0.095 Uiso 1 1 calc R . .
C12 C 0.3482(2) 1.0804(3) 0.17021(12) 0.0762(8) Uani 1 1 d . . .
H12A H 0.3021 1.1571 0.1571 0.091 Uiso 1 1 calc R . .
H12B H 0.3766 1.1006 0.2061 0.091 Uiso 1 1 calc R . .
C13 C 0.2707(2) 0.9562(2) 0.17048(10) 0.0565(6) Uani 1 1 d . . .
C14 C 0.34406(19) 0.8288(2) 0.16030(9) 0.0522(6) Uani 1 1 d . . .
H14A H 0.3127 0.7527 0.1800 0.063 Uiso 1 1 calc R . .
C15 C 0.4733(2) 0.8421(3) 0.17437(10) 0.0598(7) Uani 1 1 d . . .
C16 C 0.2009(2) 0.9474(3) 0.21933(11) 0.0875(9) Uani 1 1 d . . .
H16A H 0.1578 1.0299 0.2233 0.131 Uiso 1 1 calc R . .
H16B H 0.2534 0.9339 0.2497 0.131 Uiso 1 1 calc R . .
H16C H 0.1471 0.8728 0.2160 0.131 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
O4 N2 1.434(2) . ?
O4 C30 1.474(3) . ?
O5 C28 1.202(3) . ?
O6 C28 1.336(3) . ?
O6 C27 1.463(3) . ?
N2 C24 1.463(3) . ?
N2 C23 1.470(3) . ?
C17 C18 1.376(4) . ?
C17 C22 1.377(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.359(4) . ?
C18 H18A 0.9300 . ?
C19 C20 1.371(4) . ?
C19 H19A 0.9300 . ?
C20 C21 1.382(4) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.509(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.516(3) . ?
C24 C29 1.533(3) . ?
C24 H24A 0.9800 . ?
C25 C26 1.525(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.502(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C31 1.499(4) . ?
C27 H27A 0.9800 . ?
C28 C29 1.507(3) . ?
C29 C30 1.537(3) . ?
C29 H29A 0.9800 . ?
C30 C32 1.510(3) . ?
C30 C31 1.514(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O1 N1 1.437(2) . ?
O1 C13 1.470(3) . ?
O2 C15 1.206(3) . ?
O3 C15 1.338(3) . ?
O3 C11 1.463(3) . ?
N1 C8 1.462(3) . ?
N1 C7 1.474(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.382(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.359(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.503(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.516(3) . ?
C8 C14 1.541(3) . ?
C8 H8A 0.9800 . ?
C9 C10 1.516(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.508(4) . ?
C11 H11A 0.9800 . ?
C12 C13 1.513(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.511(3) . ?
C13 C14 1.541(3) . ?
C14 C15 1.504(3) . ?
C14 H14A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 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
N2 O4 C30 110.97(16) . . ?
C28 O6 C27 116.2(2) . . ?
O4 N2 C24 103.28(17) . . ?
O4 N2 C23 108.05(18) . . ?
C24 N2 C23 112.21(19) . . ?
C18 C17 C22 120.8(3) . . ?
C18 C17 H17A 119.6 . . ?
C22 C17 H17A 119.6 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C22 C21 C20 120.7(3) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C17 118.7(3) . . ?
C21 C22 C23 120.2(2) . . ?
C17 C22 C23 121.1(3) . . ?
N2 C23 C22 112.2(2) . . ?
N2 C23 H23A 109.2 . . ?
C22 C23 H23A 109.2 . . ?
N2 C23 H23B 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N2 C24 C25 111.5(2) . . ?
N2 C24 C29 104.98(19) . . ?
C25 C24 C29 113.1(2) . . ?
N2 C24 H24A 109.0 . . ?
C25 C24 H24A 109.0 . . ?
C29 C24 H24A 109.0 . . ?
C24 C25 C26 115.6(2) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 116.0(2) . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
O6 C27 C31 108.5(2) . . ?
O6 C27 C26 109.9(2) . . ?
C31 C27 C26 116.6(2) . . ?
O6 C27 H27A 107.2 . . ?
C31 C27 H27A 107.2 . . ?
C26 C27 H27A 107.2 . . ?
O5 C28 O6 119.3(3) . . ?
O5 C28 C29 123.2(3) . . ?
O6 C28 C29 117.4(2) . . ?
C28 C29 C24 111.3(2) . . ?
C28 C29 C30 115.7(2) . . ?
C24 C29 C30 102.73(18) . . ?
C28 C29 H29A 108.9 . . ?
C24 C29 H29A 108.9 . . ?
C30 C29 H29A 108.9 . . ?
O4 C30 C32 108.99(19) . . ?
O4 C30 C31 106.18(19) . . ?
C32 C30 C31 111.8(2) . . ?
O4 C30 C29 104.20(19) . . ?
C32 C30 C29 114.7(2) . . ?
C31 C30 C29 110.3(2) . . ?
C27 C31 C30 111.2(2) . . ?
C27 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C27 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 O1 C13 111.07(15) . . ?
C15 O3 C11 116.2(2) . . ?
O1 N1 C8 103.80(16) . . ?
O1 N1 C7 108.29(17) . . ?
C8 N1 C7 112.53(18) . . ?
C6 C1 C2 120.8(3) . . ?
C6 C1 H1A 119.6 . . ?
C2 C1 H1A 119.6 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 121.3(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C5 C6 C1 118.2(2) . . ?
C5 C6 C7 120.2(2) . . ?
C1 C6 C7 121.6(2) . . ?
N1 C7 C6 110.90(19) . . ?
N1 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C9 111.21(19) . . ?
N1 C8 C14 105.01(18) . . ?
C9 C8 C14 113.1(2) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
C14 C8 H8A 109.2 . . ?
C8 C9 C10 115.8(2) . . ?
C8 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 115.4(2) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
O3 C11 C12 107.9(2) . . ?
O3 C11 C10 109.9(2) . . ?
C12 C11 C10 116.1(2) . . ?
O3 C11 H11A 107.5 . . ?
C12 C11 H11A 107.5 . . ?
C10 C11 H11A 107.5 . . ?
C11 C12 C13 112.0(2) . . ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O1 C13 C16 109.37(19) . . ?
O1 C13 C12 106.0(2) . . ?
C16 C13 C12 112.6(2) . . ?
O1 C13 C14 104.52(18) . . ?
C16 C13 C14 113.9(2) . . ?
C12 C13 C14 109.9(2) . . ?
C15 C14 C8 111.98(19) . . ?
C15 C14 C13 115.0(2) . . ?
C8 C14 C13 102.64(18) . . ?
C15 C14 H14A 109.0 . . ?
C8 C14 H14A 109.0 . . ?
C13 C14 H14A 109.0 . . ?
O2 C15 O3 118.9(2) . . ?
O2 C15 C14 123.2(3) . . ?
O3 C15 C14 117.9(2) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C30 O4 N2 C24 28.4(2) . . . . ?
C30 O4 N2 C23 -90.7(2) . . . . ?
C22 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 1.5(5) . . . . ?
C18 C19 C20 C21 -0.8(5) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C17 2.0(4) . . . . ?
C20 C21 C22 C23 -175.1(2) . . . . ?
C18 C17 C22 C21 -1.3(4) . . . . ?
C18 C17 C22 C23 175.8(2) . . . . ?
O4 N2 C23 C22 -70.0(3) . . . . ?
C24 N2 C23 C22 176.8(2) . . . . ?
C21 C22 C23 N2 -48.9(3) . . . . ?
C17 C22 C23 N2 134.1(2) . . . . ?
O4 N2 C24 C25 85.3(2) . . . . ?
C23 N2 C24 C25 -158.6(2) . . . . ?
O4 N2 C24 C29 -37.5(2) . . . . ?
C23 N2 C24 C29 78.7(2) . . . . ?
N2 C24 C25 C26 -69.5(3) . . . . ?
C29 C24 C25 C26 48.6(3) . . . . ?
C24 C25 C26 C27 -49.5(3) . . . . ?
C28 O6 C27 C31 -51.1(3) . . . . ?
C28 O6 C27 C26 77.4(3) . . . . ?
C25 C26 C27 O6 -37.8(3) . . . . ?
C25 C26 C27 C31 86.1(3) . . . . ?
C27 O6 C28 O5 -178.5(2) . . . . ?
C27 O6 C28 C29 -1.5(3) . . . . ?
O5 C28 C29 C24 100.9(3) . . . . ?
O6 C28 C29 C24 -75.9(3) . . . . ?
O5 C28 C29 C30 -142.3(3) . . . . ?
O6 C28 C29 C30 40.9(3) . . . . ?
N2 C24 C29 C28 157.2(2) . . . . ?
C25 C24 C29 C28 35.5(3) . . . . ?
N2 C24 C29 C30 32.8(2) . . . . ?
C25 C24 C29 C30 -89.0(2) . . . . ?
N2 O4 C30 C32 115.4(2) . . . . ?
N2 O4 C30 C31 -124.00(19) . . . . ?
N2 O4 C30 C29 -7.5(2) . . . . ?
C28 C29 C30 O4 -136.8(2) . . . . ?
C24 C29 C30 O4 -15.3(2) . . . . ?
C28 C29 C30 C32 104.1(3) . . . . ?
C24 C29 C30 C32 -134.4(2) . . . . ?
C28 C29 C30 C31 -23.2(3) . . . . ?
C24 C29 C30 C31 98.2(2) . . . . ?
O6 C27 C31 C30 66.0(3) . . . . ?
C26 C27 C31 C30 -58.7(3) . . . . ?
O4 C30 C31 C27 85.0(2) . . . . ?
C32 C30 C31 C27 -156.2(2) . . . . ?
C29 C30 C31 C27 -27.3(3) . . . . ?
C13 O1 N1 C8 -27.1(2) . . . . ?
C13 O1 N1 C7 92.7(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C2 C1 C6 C7 -178.0(2) . . . . ?
O1 N1 C7 C6 67.5(2) . . . . ?
C8 N1 C7 C6 -178.33(19) . . . . ?
C5 C6 C7 N1 50.1(3) . . . . ?
C1 C6 C7 N1 -131.3(2) . . . . ?
O1 N1 C8 C9 -86.4(2) . . . . ?
C7 N1 C8 C9 156.8(2) . . . . ?
O1 N1 C8 C14 36.2(2) . . . . ?
C7 N1 C8 C14 -80.6(2) . . . . ?
N1 C8 C9 C10 67.9(3) . . . . ?
C14 C8 C9 C10 -49.9(3) . . . . ?
C8 C9 C10 C11 50.9(3) . . . . ?
C15 O3 C11 C12 49.1(3) . . . . ?
C15 O3 C11 C10 -78.3(3) . . . . ?
C9 C10 C11 O3 36.7(3) . . . . ?
C9 C10 C11 C12 -86.1(3) . . . . ?
O3 C11 C12 C13 -65.8(3) . . . . ?
C10 C11 C12 C13 58.0(3) . . . . ?
N1 O1 C13 C16 -115.8(2) . . . . ?
N1 O1 C13 C12 122.61(19) . . . . ?
N1 O1 C13 C14 6.5(2) . . . . ?
C11 C12 C13 O1 -84.9(2) . . . . ?
C11 C12 C13 C16 155.5(2) . . . . ?
C11 C12 C13 C14 27.5(3) . . . . ?
N1 C8 C14 C15 -155.9(2) . . . . ?
C9 C8 C14 C15 -34.5(3) . . . . ?
N1 C8 C14 C13 -32.0(2) . . . . ?
C9 C8 C14 C13 89.4(2) . . . . ?
O1 C13 C14 C15 137.3(2) . . . . ?
C16 C13 C14 C15 -103.4(3) . . . . ?
C12 C13 C14 C15 23.9(3) . . . . ?
O1 C13 C14 C8 15.5(2) . . . . ?
C16 C13 C14 C8 134.8(2) . . . . ?
C12 C13 C14 C8 -97.9(2) . . . . ?
C11 O3 C15 O2 -179.1(2) . . . . ?
C11 O3 C15 C14 4.0(3) . . . . ?
C8 C14 C15 O2 -103.4(3) . . . . ?
C13 C14 C15 O2 140.0(2) . . . . ?
C8 C14 C15 O3 73.5(3) . . . . ?
C13 C14 C15 O3 -43.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.031
####################################################################### 
# 
# 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_1004
_database_code_depnum_ccdc_archive 'CCDC 1956554'
loop_
_audit_author_name
_audit_author_address
'Xiaoli Zhao'
;East China Normal University
China
;
_audit_update_record             
;
2019-09-29 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-09-29
_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         '2(C26 H37 N O8)'
_chemical_formula_sum            'C52 H74 N2 O16'
_chemical_formula_weight         983.13
_chemical_absolute_configuration ?
_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   24.4812(4)
_cell_length_b                   7.98630(10)
_cell_length_c                   25.3899(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.2210(10)
_cell_angle_gamma                90
_cell_volume                     4832.51(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34367
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1890
_cell_measurement_theta_min      3.7890
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44011
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            55628
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.564
_diffrn_reflns_theta_min         3.709
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  66.00   1.00    1.00    --    0.00  38.00-180.00   85
  2  ω     10.00  53.00   1.00    1.00    --    0.00  38.00 -90.00   43
  3  ω    -18.00  29.00   1.00    1.00    --    0.00  38.00-120.00   47
  4  ω     -2.00  38.00   1.00    1.00    --    0.00  38.00 -30.00   40
  5  ω     58.00  84.00   1.00    1.00    --    0.00  57.00  90.00   26
  6  ω    -21.00  38.00   1.00    1.00    --    0.00  57.00  90.00   59
  7  ω     55.00  88.00   1.00    1.00    --    0.00  57.00   0.00   33
  8  ω    -86.00 -52.00   1.00    1.00    --    0.00 -82.00 -30.00   34
  9  ω    -23.00  20.00   1.00    1.00    --    0.00  57.00   0.00   43
 10  ω     53.00  87.00   1.00    1.00    --    0.00  38.00 -30.00   34
 11  ω     56.00  87.00   1.00    1.00    --    0.00  38.00 -90.00   31
 12  ω    -18.00  36.00   1.00    1.00    --    0.00  38.00  60.00   54
 13  ω     48.00  74.00   1.00    1.00    --    0.00  38.00-120.00   26
 14  ω    -38.00  29.00   1.00    1.00    --    0.00 -82.00 -30.00   67
 15  ω     63.00  88.00   1.00    1.00    --    0.00  38.00  60.00   25
 16  ω     70.00  95.00   1.00    1.00    --   95.80  62.00  39.49   25
 17  ω     67.00  93.00   1.00    1.00    --   95.80  71.00 116.77   26
 18  ω    153.00 179.00   1.00    1.00    --   95.80  68.00  62.11   26
 19  ω    160.00 185.00   1.00    1.00    --   95.80  65.00  92.71   25
 20  ω     69.00 101.00   1.00    1.00    --   95.80  65.00  92.71   32
 21  ω     69.00 100.00   1.00    1.00    --   95.80  68.00  62.11   31
 22  ω    124.00 183.00   1.00    1.00    --   95.80  62.00 -50.73   59
 23  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-120.00   25
 24  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -60.00   25
 25  ω    125.00 184.00   1.00    1.00    --   95.80  61.00-150.00   59
 26  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 120.00   25
 27  ω      6.00  31.00   1.00    1.00    --   95.80 -82.00   0.00   25
 28  ω     47.00 123.00   1.00    1.00    --   95.80 -82.00   0.00   76
 29  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 30  ω     33.00 127.00   1.00    1.00    --   95.80 -82.00-150.00   94
 31  ω    159.00 184.00   1.00    1.00    --   95.80  70.00-128.83   25
 32  ω     68.00  97.00   1.00    1.00    --   95.80  68.00 -87.58   29
 33  ω     69.00  95.00   1.00    1.00    --   95.80  70.00-128.83   26
 34  ω    140.00 168.00   1.00    1.00    --   95.80  71.00 -86.00   28
 35  ω     99.00 185.00   1.00    1.00    --   95.80  75.00 147.58   86
 36  ω     74.00 185.00   1.00    1.00    --   95.80  48.00  65.40  111
 37  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -90.00   26
 38  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 120.00   26
 39  ω    116.00 182.00   1.00    1.00    --   95.80  82.00 -90.00   66
 40  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  60.00   25
 41  ω     65.00  91.00   1.00    1.00    --   95.80  77.00-150.00   26
 42  ω     75.00 168.00   1.00    1.00    --   95.80  45.00  30.00   93
 43  ω     73.00 101.00   1.00    1.00    --   95.80  61.00-168.47   28
 44  ω    141.00 184.00   1.00    1.00    --   95.80  61.00-168.47   43
 45  ω     68.00  94.00   1.00    1.00    --   95.80  71.00 -86.00   26
 46  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 -30.00   26
 47  ω     39.00 128.00   1.00    1.00    --   95.80 -82.00-120.00   89
 48  ω     63.00  89.00   1.00    1.00    --   95.80  82.00 -30.00   26
 49  ω    103.00 184.00   1.00    1.00    --   95.80  80.00 158.74   81
 50  ω     72.00  97.00   1.00    1.00    --   95.80  61.00-150.00   25
 51  ω     66.00  91.00   1.00    1.00    --   95.80  75.00 147.58   25
 52  ω     65.00  91.00   1.00    1.00    --   95.80  77.00   0.00   26
 53  ω     73.00 184.00   1.00    1.00    --   95.80  61.00 -30.00  111
 54  ω     98.00 128.00   1.00    1.00    --   95.80  77.00 120.00   30
 55  ω     64.00  93.00   1.00    1.00    --   95.80  80.00 158.74   29
 56  ω    160.00 185.00   1.00    1.00    --   95.80  77.00-120.00   25
 57  ω     72.00 130.00   1.00    1.00    --   95.80  61.00 150.00   58
 58  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  30.00   26
 59  ω     64.00  90.00   1.00    1.00    --   95.80  82.00 -60.00   26
 60  ω    159.00 184.00   1.00    1.00    --   95.80  82.00 -60.00   25
 61  ω     64.00  90.00   1.00    1.00    --   95.80  82.00  60.00   26
 62  ω     71.00  96.00   1.00    1.00    --   95.80  61.00  60.00   25
 63  ω     65.00 108.00   1.00    1.00    --   95.80  77.00-120.00   43
 64  ω    118.00 182.00   1.00    1.00    --   95.80  62.00  39.49   64
 65  ω    160.00 185.00   1.00    1.00    --   95.80  82.00  60.00   25
 66  ω     69.00 112.00   1.00    1.00    --   95.80 -82.00 120.00   43
 67  ω     71.00  97.00   1.00    1.00    --   95.80  61.00  30.00   26
 68  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  90.00   26
 69  ω     73.00 182.00   1.00    1.00    --   95.80  54.00-127.83  109
 70  ω     71.00 185.00   1.00    1.00    --   95.80  58.00 115.67  114
 71  ω     70.00 100.00   1.00    1.00    --   95.80  62.00 -50.73   30
 72  ω     53.00 125.00   1.00    1.00    --   95.80 -82.00  60.00   72
 73  ω     75.00 143.00   1.00    1.00    --   95.80  45.00 -48.56   68
;
_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      -0.0038361000
_diffrn_orient_matrix_UB_12      -0.1600404000
_diffrn_orient_matrix_UB_13      0.0328235000
_diffrn_orient_matrix_UB_21      -0.0229416000
_diffrn_orient_matrix_UB_22      -0.0968753000
_diffrn_orient_matrix_UB_23      -0.0529144000
_diffrn_orient_matrix_UB_31      0.0603104000
_diffrn_orient_matrix_UB_32      -0.0470230000
_diffrn_orient_matrix_UB_33      -0.0027665000
_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         0.918
_reflns_Friedel_fraction_full    0.926
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                9203
_reflns_number_total             9373
_reflns_odcompleteness_completeness 99.96
_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         0.542
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 4184 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.09(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         9373
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.068
_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)+(0.0659P)²+17.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1526
_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.a Ternary CH refined with riding coordinates:
 C8(H8), C12(H12), C9(H9), C34(H34), C35(H35), C38(H38)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B), C39(H39A,H39B), C7(H7A,H7B), C19(H19A,H19B),
 C33(H33A,H33B), C47(H47A,H47B), C15(H15A,H15B), C45(H45A,H45B), C43(H43A,H43B),
  C46(H46A,H46B), C14(H14A,H14B), C41(H41A,H41B), C20(H20A,H20B), C40(H40A,
 H40B), C17(H17A,H17B), C42(H42A,H42B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C31(H31), C30(H30), C27(H27), C4(H4), C1(H1), C28(H28), C2(H2)
2.d Idealised Me refined as rotating group:
 C51(H51A,H51B,H51C), C24(H24A,H24B,H24C), C49(H49A,H49B,H49C), C26(H26A,H26B,
 H26C), C22(H22A,H22B,H22C), C52(H52A,H52B,H52C), C48(H48A,H48B,H48C), C25(H25A,
 H25B,H25C)
;
_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
O13 O 0.62635(14) -0.1654(4) 0.35094(13) 0.0172(7) Uani 1 1 d . . . . .
O3 O 0.94963(13) 0.0855(4) 0.64405(12) 0.0154(6) Uani 1 1 d . . . . .
O15 O 0.53335(14) -0.1238(4) 0.46469(13) 0.0175(7) Uani 1 1 d . . . . .
O1 O 0.90159(14) -0.2842(4) 0.61141(13) 0.0183(7) Uani 1 1 d . . . . .
O7 O 0.79936(14) 0.1222(4) 0.53463(13) 0.0168(7) Uani 1 1 d . . . . .
O9 O 0.67597(15) -0.4650(4) 0.49742(13) 0.0199(7) Uani 1 1 d . . . . .
O2 O 0.90714(14) -0.1655(4) 0.69419(13) 0.0165(7) Uani 1 1 d . . . . .
O11 O 0.60107(14) -0.5259(4) 0.38731(13) 0.0177(7) Uani 1 1 d . . . . .
O6 O 0.92610(15) -0.2213(4) 0.50096(13) 0.0202(7) Uani 1 1 d . . . . .
O12 O 0.55970(14) -0.4165(4) 0.30455(12) 0.0155(6) Uani 1 1 d . . . . .
O4 O 1.00154(15) 0.2782(4) 0.70662(13) 0.0203(7) Uani 1 1 d . . . . .
O10 O 0.67382(16) -0.2739(5) 0.56134(13) 0.0238(8) Uani 1 1 d . . . . .
O5 O 0.88903(17) -0.0389(5) 0.43559(14) 0.0269(8) Uani 1 1 d . . . . .
O16 O 0.66583(17) 0.5078(5) 0.68808(14) 0.0270(8) Uani 1 1 d . . . . .
O14 O 0.65054(16) 0.0277(5) 0.28987(15) 0.0257(8) Uani 1 1 d . . . . .
O8 O 0.82357(19) 0.7521(6) 0.31063(16) 0.0356(10) Uani 1 1 d . . . . .
N2 N 0.57068(17) -0.0037(5) 0.49760(15) 0.0165(8) Uani 1 1 d . . . . .
N1 N 0.81983(17) 0.2408(5) 0.50096(15) 0.0155(8) Uani 1 1 d . . . . .
C23 C 0.90020(19) -0.0762(6) 0.48309(18) 0.0160(9) Uani 1 1 d . . . . .
C50 C 0.6601(2) -0.3185(6) 0.51480(18) 0.0163(9) Uani 1 1 d . . . . .
C13 C 0.8807(2) 0.3009(6) 0.61382(19) 0.0182(9) Uani 1 1 d . . . . .
H13A H 0.895904 0.385743 0.640504 0.022 Uiso 1 1 calc R . . . .
H13B H 0.840463 0.317626 0.603221 0.022 Uiso 1 1 calc R . . . .
C8 C 0.88099(19) 0.2161(6) 0.51518(18) 0.0164(9) Uani 1 1 d . . . . .
H8 H 0.897175 0.245079 0.484457 0.020 Uiso 1 1 calc R . . . .
C29 C 0.6456(2) 0.3696(6) 0.65755(19) 0.0204(10) Uani 1 1 d . . . . .
C12 C 0.8920(2) 0.1291(6) 0.64054(18) 0.0156(9) Uani 1 1 d . . . . .
H12 H 0.888140 0.143116 0.677855 0.019 Uiso 1 1 calc R . . . .
C9 C 0.8905(2) 0.0277(6) 0.52938(19) 0.0154(9) Uani 1 1 d . . . . .
H9 H 0.923820 0.018081 0.559189 0.019 Uiso 1 1 calc R . . . .
C18 C 0.87100(19) -0.1883(6) 0.64157(18) 0.0148(9) Uani 1 1 d . . . . .
C21 C 0.9852(2) 0.1109(6) 0.69556(18) 0.0177(9) Uani 1 1 d . . . . .
H21A H 0.966132 0.072344 0.722855 0.021 Uiso 1 1 calc R . . . .
H21B H 1.018591 0.042904 0.698470 0.021 Uiso 1 1 calc R . . . .
C5 C 0.7806(2) 0.5084(7) 0.41431(19) 0.0213(10) Uani 1 1 d . . . . .
H5 H 0.760743 0.527178 0.440887 0.026 Uiso 1 1 calc R . . . .
C39 C 0.5739(2) 0.0522(6) 0.38308(19) 0.0187(9) Uani 1 1 d . . . . .
H39A H 0.539320 0.071503 0.394664 0.022 Uiso 1 1 calc R . . . .
H39B H 0.575941 0.135488 0.355786 0.022 Uiso 1 1 calc R . . . .
C7 C 0.7916(2) 0.2068(6) 0.44412(19) 0.0191(9) Uani 1 1 d . . . . .
H7A H 0.751632 0.193310 0.441115 0.023 Uiso 1 1 calc R . . . .
H7B H 0.805962 0.103524 0.432371 0.023 Uiso 1 1 calc R . . . .
C19 C 0.9578(2) -0.3042(7) 0.6425(2) 0.0239(10) Uani 1 1 d . . . . .
H19A H 0.982317 -0.218206 0.633833 0.029 Uiso 1 1 calc R . . . .
H19B H 0.972661 -0.413465 0.636608 0.029 Uiso 1 1 calc R . . . .
C10 C 0.83831(19) -0.0178(6) 0.55154(18) 0.0151(9) Uani 1 1 d . . . . .
C33 C 0.5708(2) -0.0366(6) 0.55445(19) 0.0191(9) Uani 1 1 d . . . . .
H33A H 0.591205 -0.139232 0.566004 0.023 Uiso 1 1 calc R . . . .
H33B H 0.532489 -0.051547 0.558154 0.023 Uiso 1 1 calc R . . . .
C47 C 0.6354(2) -0.1372(7) 0.29884(19) 0.0228(10) Uani 1 1 d . . . . .
H47A H 0.664811 -0.211809 0.293212 0.027 Uiso 1 1 calc R . . . .
H47B H 0.601415 -0.165258 0.272282 0.027 Uiso 1 1 calc R . . . .
C51 C 0.7070(2) -0.5771(7) 0.5386(2) 0.0227(10) Uani 1 1 d . . . . .
H51A H 0.708156 -0.686813 0.523421 0.034 Uiso 1 1 calc GR . . . .
H51B H 0.688780 -0.582720 0.568235 0.034 Uiso 1 1 calc GR . . . .
H51C H 0.744533 -0.535891 0.551262 0.034 Uiso 1 1 calc GR . . . .
C31 C 0.5737(2) 0.2649(7) 0.58332(19) 0.0211(10) Uani 1 1 d . . . . .
H31 H 0.541759 0.283500 0.556055 0.025 Uiso 1 1 calc R . . . .
C15 C 0.7938(2) 0.0109(6) 0.63293(19) 0.0191(9) Uani 1 1 d . . . . .
H15A H 0.793933 0.116899 0.651584 0.023 Uiso 1 1 calc R . . . .
H15B H 0.762859 0.011150 0.601301 0.023 Uiso 1 1 calc R . . . .
C34 C 0.6238(2) -0.0285(6) 0.48135(18) 0.0166(9) Uani 1 1 d . . . . .
H34 H 0.655356 0.002629 0.511046 0.020 Uiso 1 1 calc R . . . .
C30 C 0.5970(2) 0.3966(7) 0.61705(19) 0.0216(10) Uani 1 1 d . . . . .
H30 H 0.580332 0.501926 0.612681 0.026 Uiso 1 1 calc R . . . .
C35 C 0.6272(2) -0.2156(6) 0.46797(18) 0.0151(9) Uani 1 1 d . . . . .
H35 H 0.645307 -0.226305 0.437495 0.018 Uiso 1 1 calc R . . . .
C24 C 0.9366(2) -0.3361(7) 0.4603(2) 0.0242(11) Uani 1 1 d . . . . .
H24A H 0.956336 -0.278867 0.437035 0.036 Uiso 1 1 calc GR . . . .
H24B H 0.901480 -0.377274 0.439185 0.036 Uiso 1 1 calc GR . . . .
H24C H 0.958778 -0.428258 0.477561 0.036 Uiso 1 1 calc GR . . . .
C27 C 0.6456(2) 0.0808(7) 0.6304(2) 0.0219(10) Uani 1 1 d . . . . .
H27 H 0.662062 -0.024785 0.634946 0.026 Uiso 1 1 calc R . . . .
C44 C 0.55291(19) -0.4386(6) 0.35892(18) 0.0152(9) Uani 1 1 d . . . . .
C4 C 0.7888(2) 0.6396(7) 0.3814(2) 0.0245(10) Uani 1 1 d . . . . .
H4 H 0.774718 0.745329 0.386158 0.029 Uiso 1 1 calc R . . . .
C45 C 0.6384(2) -0.5523(6) 0.3525(2) 0.0202(10) Uani 1 1 d . . . . .
H45A H 0.655963 -0.661577 0.358357 0.024 Uiso 1 1 calc R . . . .
H45B H 0.667222 -0.466732 0.357606 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8015(2) 0.3484(6) 0.40855(18) 0.0182(9) Uani 1 1 d . . . . .
C43 C 0.4990(2) -0.5378(6) 0.35482(19) 0.0183(9) Uani 1 1 d . . . . .
H43A H 0.497152 -0.586013 0.389454 0.022 Uiso 1 1 calc R . . . .
H43B H 0.495524 -0.626522 0.328157 0.022 Uiso 1 1 calc R . . . .
C36 C 0.56388(19) -0.2646(5) 0.44798(18) 0.0141(9) Uani 1 1 d . . . . .
C3 C 0.8180(2) 0.6133(7) 0.3413(2) 0.0246(11) Uani 1 1 d . . . . .
C32 C 0.5976(2) 0.1060(6) 0.58991(18) 0.0182(9) Uani 1 1 d . . . . .
C46 C 0.5995(2) -0.5402(6) 0.29682(19) 0.0210(10) Uani 1 1 d . . . . .
H46A H 0.619579 -0.504242 0.270000 0.025 Uiso 1 1 calc R . . . .
H46B H 0.581332 -0.646525 0.285759 0.025 Uiso 1 1 calc R . . . .
C14 C 0.9054(2) 0.3287(6) 0.56372(18) 0.0168(9) Uani 1 1 d . . . . .
H14A H 0.899282 0.444543 0.552452 0.020 Uiso 1 1 calc R . . . .
H14B H 0.945605 0.310622 0.574162 0.020 Uiso 1 1 calc R . . . .
C41 C 0.4781(2) -0.2469(6) 0.36863(19) 0.0185(9) Uani 1 1 d . . . . .
H41A H 0.463751 -0.235701 0.401024 0.022 Uiso 1 1 calc R . . . .
H41B H 0.467474 -0.148097 0.346432 0.022 Uiso 1 1 calc R . . . .
C11 C 0.85069(19) -0.0140(6) 0.61561(18) 0.0143(9) Uani 1 1 d . . . . .
C1 C 0.8303(2) 0.3249(7) 0.3676(2) 0.0230(10) Uani 1 1 d . . . . .
H1 H 0.844165 0.219097 0.362525 0.028 Uiso 1 1 calc R . . . .
C20 C 0.9509(2) -0.2863(6) 0.6996(2) 0.0235(11) Uani 1 1 d . . . . .
H20A H 0.940063 -0.391679 0.713271 0.028 Uiso 1 1 calc R . . . .
H20B H 0.985139 -0.246469 0.723514 0.028 Uiso 1 1 calc R . . . .
C40 C 0.6234(2) 0.0809(6) 0.43186(18) 0.0179(9) Uani 1 1 d . . . . .
H40A H 0.658007 0.061596 0.420347 0.022 Uiso 1 1 calc R . . . .
H40B H 0.623131 0.197338 0.442644 0.022 Uiso 1 1 calc R . . . .
C38 C 0.57058(19) -0.1212(6) 0.35669(18) 0.0164(9) Uani 1 1 d . . . . .
H38 H 0.547263 -0.108867 0.319992 0.020 Uiso 1 1 calc R . . . .
C28 C 0.6697(2) 0.2120(7) 0.6646(2) 0.0232(10) Uani 1 1 d . . . . .
H28 H 0.701721 0.193335 0.691809 0.028 Uiso 1 1 calc R . . . .
C49 C 0.5469(2) -0.4172(6) 0.47635(18) 0.0178(9) Uani 1 1 d . . . . .
H49A H 0.557710 -0.401205 0.514807 0.027 Uiso 1 1 calc GR . . . .
H49B H 0.565261 -0.514753 0.466608 0.027 Uiso 1 1 calc GR . . . .
H49C H 0.506966 -0.431887 0.465532 0.027 Uiso 1 1 calc GR . . . .
C17 C 0.8188(2) -0.2783(6) 0.6503(2) 0.0204(10) Uani 1 1 d . . . . .
H17A H 0.828484 -0.366859 0.676974 0.024 Uiso 1 1 calc R . . . .
H17B H 0.796928 -0.324936 0.616808 0.024 Uiso 1 1 calc R . . . .
C26 C 0.8066(2) -0.1736(6) 0.52466(19) 0.0189(9) Uani 1 1 d . . . . .
H26A H 0.772091 -0.185364 0.536199 0.028 Uiso 1 1 calc GR . . . .
H26B H 0.829361 -0.271327 0.534993 0.028 Uiso 1 1 calc GR . . . .
H26C H 0.798596 -0.161145 0.486051 0.028 Uiso 1 1 calc GR . . . .
C42 C 0.4538(2) -0.4046(6) 0.3372(2) 0.0190(9) Uani 1 1 d . . . . .
H42A H 0.419033 -0.437716 0.346333 0.023 Uiso 1 1 calc R . . . .
H42B H 0.446811 -0.385504 0.298469 0.023 Uiso 1 1 calc R . . . .
C37 C 0.54380(19) -0.2647(6) 0.38421(18) 0.0150(9) Uani 1 1 d . . . . .
C22 C 1.0452(2) 0.3283(7) 0.6814(2) 0.0240(10) Uani 1 1 d . . . . .
H22A H 1.032432 0.318412 0.642883 0.036 Uiso 1 1 calc GR . . . .
H22B H 1.077319 0.257883 0.693704 0.036 Uiso 1 1 calc GR . . . .
H22C H 1.055156 0.442605 0.690688 0.036 Uiso 1 1 calc GR . . . .
C16 C 0.7872(2) -0.1358(7) 0.6710(2) 0.0251(11) Uani 1 1 d . . . . .
H16A H 0.804109 -0.109107 0.708421 0.030 Uiso 1 1 calc R . . . .
H16B H 0.748031 -0.164031 0.667614 0.030 Uiso 1 1 calc R . . . .
C2 C 0.8389(2) 0.4562(8) 0.3343(2) 0.0258(11) Uani 1 1 d . . . . .
H2 H 0.858528 0.438188 0.307446 0.031 Uiso 1 1 calc R . . . .
C52 C 0.7197(2) 0.4950(8) 0.7233(2) 0.0310(12) Uani 1 1 d . . . . .
H52A H 0.746952 0.470128 0.702568 0.047 Uiso 1 1 calc GR . . . .
H52B H 0.719486 0.407066 0.748991 0.047 Uiso 1 1 calc GR . . . .
H52C H 0.729077 0.599112 0.742039 0.047 Uiso 1 1 calc GR . . . .
C48 C 0.7076(2) 0.0634(7) 0.3131(2) 0.0284(11) Uani 1 1 d . . . . .
H48A H 0.731017 -0.006843 0.296949 0.043 Uiso 1 1 calc GR . . . .
H48B H 0.715229 0.042592 0.351354 0.043 Uiso 1 1 calc GR . . . .
H48C H 0.715107 0.178783 0.306862 0.043 Uiso 1 1 calc GR . . . .
C25 C 0.8629(3) 0.7386(9) 0.2773(3) 0.0414(16) Uani 1 1 d . . . . .
H25A H 0.848763 0.662220 0.248185 0.062 Uiso 1 1 calc GR . . . .
H25B H 0.897951 0.697708 0.298479 0.062 Uiso 1 1 calc GR . . . .
H25C H 0.868404 0.846661 0.262844 0.062 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
O13 C47 1.409(6) . ?
O13 C38 1.449(6) . ?
O3 C12 1.436(6) . ?
O3 C21 1.410(5) . ?
O15 N2 1.451(5) . ?
O15 C36 1.465(5) . ?
O1 C18 1.413(5) . ?
O1 C19 1.430(6) . ?
O7 N1 1.441(5) . ?
O7 C10 1.468(5) . ?
O9 C50 1.339(6) . ?
O9 C51 1.451(6) . ?
O2 C18 1.435(5) . ?
O2 C20 1.424(6) . ?
O11 C44 1.416(5) . ?
O11 C45 1.424(6) . ?
O6 C23 1.349(6) . ?
O6 C24 1.447(6) . ?
O12 C44 1.439(5) . ?
O12 C46 1.432(6) . ?
O4 C21 1.404(5) . ?
O4 C22 1.422(6) . ?
O10 C50 1.206(6) . ?
O5 C23 1.211(6) . ?
O16 C29 1.374(6) . ?
O16 C52 1.417(7) . ?
O14 C47 1.401(6) . ?
O14 C48 1.415(7) . ?
O8 C3 1.378(6) . ?
O8 C25 1.423(8) . ?
N2 C33 1.467(6) . ?
N2 C34 1.465(6) . ?
N1 C8 1.471(6) . ?
N1 C7 1.476(6) . ?
C23 C9 1.501(6) . ?
C50 C35 1.517(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.528(6) . ?
C13 C14 1.544(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.552(6) . ?
C8 C14 1.532(6) . ?
C29 C30 1.400(7) . ?
C29 C28 1.385(7) . ?
C12 H12 0.9800 . ?
C12 C11 1.561(6) . ?
C9 H9 0.9800 . ?
C9 C10 1.554(6) . ?
C18 C11 1.571(6) . ?
C18 C17 1.527(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.383(7) . ?
C5 C6 1.397(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.539(6) . ?
C39 C38 1.533(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C6 1.501(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.505(8) . ?
C10 C11 1.585(6) . ?
C10 C26 1.540(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C32 1.506(7) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.393(7) . ?
C31 C32 1.392(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C11 1.566(6) . ?
C15 C16 1.550(7) . ?
C34 H34 0.9800 . ?
C34 C35 1.539(6) . ?
C34 C40 1.528(6) . ?
C30 H30 0.9300 . ?
C35 H35 0.9800 . ?
C35 C36 1.566(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C32 1.389(7) . ?
C27 C28 1.402(7) . ?
C44 C43 1.523(6) . ?
C44 C37 1.568(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.388(8) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.515(7) . ?
C6 C1 1.395(7) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.526(7) . ?
C36 C49 1.521(6) . ?
C36 C37 1.581(6) . ?
C3 C2 1.382(8) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.536(7) . ?
C41 C37 1.572(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.394(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C38 H38 0.9800 . ?
C38 C37 1.562(6) . ?
C28 H28 0.9300 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.534(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C2 H2 0.9300 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 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
C47 O13 C38 114.2(4) . . ?
C21 O3 C12 114.3(3) . . ?
N2 O15 C36 112.2(3) . . ?
C18 O1 C19 108.9(4) . . ?
N1 O7 C10 112.6(3) . . ?
C50 O9 C51 116.4(4) . . ?
C20 O2 C18 107.1(3) . . ?
C44 O11 C45 109.5(3) . . ?
C23 O6 C24 116.8(4) . . ?
C46 O12 C44 106.2(3) . . ?
C21 O4 C22 112.8(4) . . ?
C29 O16 C52 117.5(4) . . ?
C47 O14 C48 113.2(4) . . ?
C3 O8 C25 116.2(5) . . ?
O15 N2 C33 107.9(4) . . ?
O15 N2 C34 103.4(3) . . ?
C34 N2 C33 116.8(4) . . ?
O7 N1 C8 103.8(3) . . ?
O7 N1 C7 108.1(3) . . ?
C8 N1 C7 116.0(4) . . ?
O6 C23 C9 111.0(4) . . ?
O5 C23 O6 121.9(4) . . ?
O5 C23 C9 127.1(4) . . ?
O9 C50 C35 110.9(4) . . ?
O10 C50 O9 123.0(4) . . ?
O10 C50 C35 125.9(4) . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C12 C13 C14 115.5(4) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
N1 C8 H8 110.3 . . ?
N1 C8 C9 106.1(4) . . ?
N1 C8 C14 107.8(4) . . ?
C9 C8 H8 110.3 . . ?
C14 C8 H8 110.3 . . ?
C14 C8 C9 111.8(4) . . ?
O16 C29 C30 115.3(5) . . ?
O16 C29 C28 124.7(5) . . ?
C28 C29 C30 120.1(5) . . ?
O3 C12 C13 108.7(4) . . ?
O3 C12 H12 106.2 . . ?
O3 C12 C11 112.6(4) . . ?
C13 C12 H12 106.2 . . ?
C13 C12 C11 116.3(4) . . ?
C11 C12 H12 106.2 . . ?
C23 C9 C8 113.3(4) . . ?
C23 C9 H9 108.0 . . ?
C23 C9 C10 116.4(4) . . ?
C8 C9 H9 108.0 . . ?
C8 C9 C10 102.6(4) . . ?
C10 C9 H9 108.0 . . ?
O1 C18 O2 106.4(3) . . ?
O1 C18 C11 114.1(4) . . ?
O1 C18 C17 112.9(4) . . ?
O2 C18 C11 110.3(3) . . ?
O2 C18 C17 106.4(4) . . ?
C17 C18 C11 106.4(4) . . ?
O3 C21 H21A 108.7 . . ?
O3 C21 H21B 108.7 . . ?
O4 C21 O3 114.2(4) . . ?
O4 C21 H21A 108.7 . . ?
O4 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(5) . . ?
C6 C5 H5 119.2 . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
C38 C39 C40 116.1(4) . . ?
N1 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
N1 C7 C6 110.2(4) . . ?
H7A C7 H7B 108.1 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
O1 C19 H19A 111.3 . . ?
O1 C19 H19B 111.3 . . ?
O1 C19 C20 102.4(4) . . ?
H19A C19 H19B 109.2 . . ?
C20 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
O7 C10 C9 104.4(3) . . ?
O7 C10 C11 104.1(3) . . ?
O7 C10 C26 104.9(4) . . ?
C9 C10 C11 112.8(4) . . ?
C26 C10 C9 113.7(4) . . ?
C26 C10 C11 115.4(4) . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 C32 110.8(4) . . ?
H33A C33 H33B 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
O13 C47 H47A 108.7 . . ?
O13 C47 H47B 108.7 . . ?
O14 C47 O13 114.1(4) . . ?
O14 C47 H47A 108.7 . . ?
O14 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C32 C31 C30 120.9(5) . . ?
H15A C15 H15B 108.5 . . ?
C11 C15 H15A 110.2 . . ?
C11 C15 H15B 110.2 . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C16 C15 C11 107.8(4) . . ?
N2 C34 H34 110.1 . . ?
N2 C34 C35 106.8(4) . . ?
N2 C34 C40 108.4(4) . . ?
C35 C34 H34 110.1 . . ?
C40 C34 H34 110.1 . . ?
C40 C34 C35 111.3(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(5) . . ?
C31 C30 H30 120.2 . . ?
C50 C35 C34 113.5(4) . . ?
C50 C35 H35 108.4 . . ?
C50 C35 C36 115.3(4) . . ?
C34 C35 H35 108.4 . . ?
C34 C35 C36 102.4(4) . . ?
C36 C35 H35 108.4 . . ?
O6 C24 H24A 109.5 . . ?
O6 C24 H24B 109.5 . . ?
O6 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 C27 H27 119.5 . . ?
C32 C27 C28 121.0(5) . . ?
C28 C27 H27 119.5 . . ?
O11 C44 O12 106.5(3) . . ?
O11 C44 C43 112.8(4) . . ?
O11 C44 C37 114.0(4) . . ?
O12 C44 C43 106.7(4) . . ?
O12 C44 C37 110.0(4) . . ?
C43 C44 C37 106.7(4) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
O11 C45 H45A 111.3 . . ?
O11 C45 H45B 111.3 . . ?
O11 C45 C46 102.4(4) . . ?
H45A C45 H45B 109.2 . . ?
C46 C45 H45A 111.3 . . ?
C46 C45 H45B 111.3 . . ?
C5 C6 C7 120.8(4) . . ?
C1 C6 C5 117.5(5) . . ?
C1 C6 C7 121.7(5) . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C44 C43 C42 102.4(4) . . ?
H43A C43 H43B 109.2 . . ?
C42 C43 H43A 111.3 . . ?
C42 C43 H43B 111.3 . . ?
O15 C36 C35 104.3(3) . . ?
O15 C36 C49 105.4(4) . . ?
O15 C36 C37 103.7(3) . . ?
C35 C36 C37 112.6(4) . . ?
C49 C36 C35 113.8(4) . . ?
C49 C36 C37 115.5(4) . . ?
O8 C3 C4 115.3(5) . . ?
O8 C3 C2 124.7(5) . . ?
C2 C3 C4 120.0(5) . . ?
C31 C32 C33 120.3(4) . . ?
C27 C32 C33 120.8(4) . . ?
C27 C32 C31 118.9(4) . . ?
O12 C46 C45 102.6(4) . . ?
O12 C46 H46A 111.3 . . ?
O12 C46 H46B 111.3 . . ?
C45 C46 H46A 111.3 . . ?
C45 C46 H46B 111.3 . . ?
H46A C46 H46B 109.2 . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
C8 C14 C13 115.1(4) . . ?
C8 C14 H14A 108.5 . . ?
C8 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
H41A C41 H41B 108.4 . . ?
C42 C41 H41A 110.1 . . ?
C42 C41 H41B 110.1 . . ?
C42 C41 C37 108.0(4) . . ?
C37 C41 H41A 110.1 . . ?
C37 C41 H41B 110.1 . . ?
C12 C11 C18 111.4(4) . . ?
C12 C11 C10 112.6(4) . . ?
C12 C11 C15 109.2(4) . . ?
C18 C11 C10 112.4(4) . . ?
C15 C11 C18 102.2(4) . . ?
C15 C11 C10 108.5(4) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 C6 121.5(5) . . ?
C2 C1 H1 119.2 . . ?
O2 C20 C19 102.7(4) . . ?
O2 C20 H20A 111.2 . . ?
O2 C20 H20B 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C39 C40 H40A 108.4 . . ?
C39 C40 H40B 108.4 . . ?
C34 C40 C39 115.6(4) . . ?
C34 C40 H40A 108.4 . . ?
C34 C40 H40B 108.4 . . ?
H40A C40 H40B 107.4 . . ?
O13 C38 C39 107.9(4) . . ?
O13 C38 H38 106.6 . . ?
O13 C38 C37 111.6(4) . . ?
C39 C38 H38 106.6 . . ?
C39 C38 C37 116.9(4) . . ?
C37 C38 H38 106.6 . . ?
C29 C28 C27 119.5(5) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C36 C49 H49A 109.5 . . ?
C36 C49 H49B 109.5 . . ?
C36 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C18 C17 H17A 111.4 . . ?
C18 C17 H17B 111.4 . . ?
C18 C17 C16 101.8(4) . . ?
H17A C17 H17B 109.3 . . ?
C16 C17 H17A 111.4 . . ?
C16 C17 H17B 111.4 . . ?
C10 C26 H26A 109.5 . . ?
C10 C26 H26B 109.5 . . ?
C10 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C43 C42 C41 104.5(4) . . ?
C43 C42 H42A 110.8 . . ?
C43 C42 H42B 110.8 . . ?
C41 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
H42A C42 H42B 108.9 . . ?
C44 C37 C36 112.3(4) . . ?
C44 C37 C41 102.1(4) . . ?
C41 C37 C36 108.6(4) . . ?
C38 C37 C44 110.7(4) . . ?
C38 C37 C36 113.2(4) . . ?
C38 C37 C41 109.3(4) . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C16 H16A 111.3 . . ?
C15 C16 H16B 111.3 . . ?
C17 C16 C15 102.4(4) . . ?
C17 C16 H16A 111.3 . . ?
C17 C16 H16B 111.3 . . ?
H16A C16 H16B 109.2 . . ?
C3 C2 C1 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
O16 C52 H52A 109.5 . . ?
O16 C52 H52B 109.5 . . ?
O16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O14 C48 H48A 109.5 . . ?
O14 C48 H48B 109.5 . . ?
O14 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C25 H25A 109.5 . . ?
O8 C25 H25B 109.5 . . ?
O8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

_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 2.033
_oxdiff_exptl_absorpt_empirical_full_min 0.556
####################################################################### 
# 
# 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_858
_database_code_depnum_ccdc_archive 'CCDC 1919770'
loop_
_audit_author_name
_audit_author_address
XiaoliZhao
;Eastern China Normal University
China
;
_audit_update_record             
;
2019-05-30 deposited with the CCDC.	2019-10-02 downloaded from the CCDC.
;
_audit_creation_date             2019-05-28
_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         '2(C22 H29 N O5)'
_chemical_formula_sum            'C44 H58 N2 O10'
_chemical_formula_weight         774.92
_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                   8.38850(10)
_cell_length_b                   24.6653(2)
_cell_length_c                   19.71480(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.2940(10)
_cell_angle_gamma                90
_cell_volume                     4046.08(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51687
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.1980
_cell_measurement_theta_min      4.2220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14674
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.35
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            111799
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.550
_diffrn_reflns_theta_min         3.584
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  21.00   1.00    1.00    --    0.00 -15.00  85.00   44
  2  ω    -20.00  30.00   1.00    1.00    --    0.00  15.00-104.00   50
  3  ω     68.00 168.00   1.00    1.00    --   95.80  15.00-104.00  100
  4  ω     30.00  80.00   1.00    1.00    --   95.80 -15.00  85.00   50
  5  ω    -32.00  22.00   1.00    1.00    --    0.00  82.00 -30.00   54
  6  ω     30.00  73.00   1.00    1.00    --    0.00  57.00-120.00   43
  7  ω     27.00  86.00   1.00    1.00    --    0.00  82.00 -30.00   59
  8  ω     29.00  89.00   1.00    1.00    --    0.00  38.00-180.00   60
  9  ω    -22.00  72.00   1.00    1.00    --    0.00  57.00 -60.00   94
 10  ω     36.00  87.00   1.00    1.00    --    0.00  57.00-150.00   51
 11  ω     46.00  81.00   1.00    1.00    --    0.00  77.00 150.00   35
 12  ω    -86.00 -50.00   1.00    1.00    --    0.00 -57.00 -30.00   36
 13  ω     12.00  38.00   1.00    1.00    --    0.00  77.00 150.00   26
 14  ω    -21.00   8.00   1.00    1.00    --    0.00  57.00-120.00   29
 15  ω    -17.00  87.00   1.00    1.00    --    0.00  38.00  60.00  104
 16  ω    -30.00  -3.00   1.00    1.00    --    0.00  77.00 150.00   27
 17  ω    -23.00   4.00   1.00    1.00    --    0.00  57.00-150.00   27
 18  ω    -31.00  -5.00   1.00    1.00    --    0.00 -57.00 -30.00   26
 19  ω     20.00  76.00   1.00    1.00    --    0.00  38.00 120.00   56
 20  ω     63.00  96.00   1.00    1.00    --   95.80  82.00 150.00   33
 21  ω     65.00 127.00   1.00    1.00    --   95.80 -82.00 -30.00   62
 22  ω     65.00  91.00   1.00    1.00    --   95.80  77.00 120.00   26
 23  ω    147.00 185.00   1.00    1.00    --   95.80  56.00-163.07   38
 24  ω     72.00 136.00   1.00    1.00    --   95.80  56.00-163.07   64
 25  ω      6.00 127.00   1.00    1.00    --   95.80 -82.00-120.00  121
 26  ω      6.00  73.00   1.00    1.00    --   95.80 -82.00  60.00   67
 27  ω     71.00 185.00   1.00    1.00    --   95.80  61.00  12.50  114
 28  ω     68.00 140.00   1.00    1.00    --   95.80  70.00  86.97   72
 29  ω     66.00  91.00   1.00    1.00    --   95.80  74.00 -58.15   25
 30  ω     70.00 183.00   1.00    1.00    --   95.80  62.00 -27.17  113
 31  ω    154.00 182.00   1.00    1.00    --   95.80  79.00 131.49   28
 32  ω     43.00 125.00   1.00    1.00    --   95.80 -82.00 150.00   82
 33  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -90.00   25
 34  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  95.93   26
 35  ω    108.00 144.00   1.00    1.00    --   95.80  79.00 131.49   36
 36  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 -90.00   25
 37  ω     65.00  96.00   1.00    1.00    --   95.80  79.00 131.49   31
 38  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-180.00   25
 39  ω     64.00  96.00   1.00    1.00    --   95.80  80.00   6.07   32
 40  ω     63.00 104.00   1.00    1.00    --   95.80  82.00 -60.00   41
 41  ω    136.00 180.00   1.00    1.00    --   95.80  72.00  32.52   44
 42  ω     67.00 133.00   1.00    1.00    --   95.80  72.00  32.52   66
 43  ω     65.00  90.00   1.00    1.00    --   95.80  77.00   0.00   25
 44  ω    148.00 173.00   1.00    1.00    --   95.80  77.00   0.00   25
 45  ω     65.00  93.00   1.00    1.00    --   95.80  76.00-120.29   28
 46  ω     71.00 110.00   1.00    1.00    --   95.80  61.00-150.00   39
 47  ω     73.00 185.00   1.00    1.00    --   95.80  52.00  84.31  112
 48  ω     67.00  93.00   1.00    1.00    --   95.80  72.00 119.21   26
 49  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-180.00   25
 50  ω     63.00  88.00   1.00    1.00    --   95.80  82.00-150.00   25
 51  ω     72.00 108.00   1.00    1.00    --   95.80  61.00 -60.00   36
 52  ω    129.00 155.00   1.00    1.00    --   95.80  61.00 -60.00   26
 53  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  30.00   26
 54  ω     71.00  96.00   1.00    1.00    --   95.80  61.00 120.00   25
 55  ω     65.00  91.00   1.00    1.00    --   95.80  77.00  60.00   26
 56  ω     63.00  88.00   1.00    1.00    --   95.80  82.00 120.00   25
 57  ω    109.00 182.00   1.00    1.00    --   95.80  82.00 120.00   73
 58  ω     75.00 116.00   1.00    1.00    --   95.80  47.00 -88.58   41
 59  ω    136.00 162.00   1.00    1.00    --   95.80  77.00-131.74   26
 60  ω     68.00 154.00   1.00    1.00    --   95.80  70.00  -9.72   86
 61  ω     68.00 104.00   1.00    1.00    --   95.80  69.00 156.39   36
 62  ω    137.00 179.00   1.00    1.00    --   95.80  69.00 156.39   42
 63  ω     65.00 119.00   1.00    1.00    --   95.80  77.00-131.74   54
 64  ω     63.00  88.00   1.00    1.00    --   95.80  81.00-112.25   25
 65  ω    119.00 185.00   1.00    1.00    --   95.80  81.00-112.25   66
 66  ω     65.00  90.00   1.00    1.00    --   95.80  77.00-150.00   25
 67  ω     61.00 128.00   1.00    1.00    --   95.80 -82.00  30.00   67
 68  ω     96.00 127.00   1.00    1.00    --   95.80 -82.00  90.00   31
 69  ω     65.00  90.00   1.00    1.00    --   95.80  77.00  90.00   25
 70  ω    157.00 183.00   1.00    1.00    --   95.80  61.00  60.00   26
 71  ω     52.00  77.00   1.00    1.00    --   95.80 -82.00  90.00   25
 72  ω     71.00 185.00   1.00    1.00    --   95.80  59.00 -91.18  114
 73  ω     65.00  90.00   1.00    1.00    --   95.80  77.00 -30.00   25
 74  ω    111.00 178.00   1.00    1.00    --   95.80  82.00  95.93   67
 75  ω     75.00 118.00   1.00    1.00    --   95.80  61.00  60.00   43
 76  ω     63.00  88.00   1.00    1.00    --   95.80  82.00  60.00   25
 77  ω    100.00 126.00   1.00    1.00    --   95.80 -82.00  60.00   26
 78  ω    132.00 157.00   1.00    1.00    --   95.80  82.00  90.00   25
 79  ω     73.00 113.00   1.00    1.00    --   95.80 -61.00-150.00   40
 80  ω     63.00  89.00   1.00    1.00    --   95.80  82.00  90.00   26
;
_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      0.1124721000
_diffrn_orient_matrix_UB_12      -0.0126103000
_diffrn_orient_matrix_UB_13      0.0660758000
_diffrn_orient_matrix_UB_21      -0.1442387000
_diffrn_orient_matrix_UB_22      0.0021461000
_diffrn_orient_matrix_UB_23      0.0410822000
_diffrn_orient_matrix_UB_31      -0.0283952000
_diffrn_orient_matrix_UB_32      -0.0611680000
_diffrn_orient_matrix_UB_33      -0.0122409000
_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                7769
_reflns_number_total             8240
_reflns_odcompleteness_completeness 99.95
_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         0.386
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         8240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+2.0556P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1068
_refine_ls_wR_factor_ref         0.1084
_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 Ternary CH refined with riding coordinates:
 C9(H9), C11(H11), C14(H14), C30(H30), C32(H32), C35(H35)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C12(H12A,H12B), C13(H13A,H13B), C16(H16A,H16B), C17(H17A,H17B),
 C18(H18A,H18B), C21(H21A,H21B), C29(H29A,H29B), C36(H36A,H36B), C37(H37A,H37B),
  C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5), C23(H23), C24(H24), C25(H25),
 C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2), O7(H7)
;
_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 0.13301(11) 0.56976(4) 0.18074(4) 0.02240(19) Uani 1 1 d . . . . .
O2 O 0.34064(10) 0.56490(4) 0.32154(4) 0.01945(19) Uani 1 1 d . . . . .
H2 H 0.359781 0.595753 0.335811 0.029 Uiso 1 1 calc GR . . . .
O3 O 0.79346(12) 0.43731(4) 0.26026(5) 0.0313(2) Uani 1 1 d . . . . .
O4 O 0.73632(10) 0.46785(4) 0.42060(5) 0.0248(2) Uani 1 1 d . . . . .
O5 O 0.62185(12) 0.42906(4) 0.51186(5) 0.0304(2) Uani 1 1 d . . . . .
N1 N 0.25478(13) 0.48689(4) 0.19992(5) 0.0200(2) Uani 1 1 d . . . . .
C1 C 0.2399(3) 0.47162(7) 0.04812(9) 0.0555(6) Uani 1 1 d . . . . .
H1 H 0.227126 0.508429 0.056141 0.067 Uiso 1 1 calc R . . . .
C2 C 0.3026(3) 0.45517(8) -0.01025(9) 0.0667(7) Uani 1 1 d . . . . .
H2A H 0.333853 0.480850 -0.040487 0.080 Uiso 1 1 calc R . . . .
C3 C 0.3186(3) 0.40089(8) -0.02339(9) 0.0498(5) Uani 1 1 d . . . . .
H3 H 0.356167 0.389614 -0.063489 0.060 Uiso 1 1 calc R . . . .
C4 C 0.27886(19) 0.36358(7) 0.02287(9) 0.0374(4) Uani 1 1 d . . . . .
H4 H 0.292302 0.326844 0.014626 0.045 Uiso 1 1 calc R . . . .
C5 C 0.21844(17) 0.37995(6) 0.08229(8) 0.0296(3) Uani 1 1 d . . . . .
H5 H 0.193265 0.354136 0.113630 0.036 Uiso 1 1 calc R . . . .
C6 C 0.19582(18) 0.43418(6) 0.09480(7) 0.0262(3) Uani 1 1 d . . . . .
C7 C 0.13403(17) 0.45359(6) 0.15930(7) 0.0257(3) Uani 1 1 d . . . . .
H7A H 0.036812 0.474644 0.147433 0.031 Uiso 1 1 calc R . . . .
H7B H 0.107711 0.422609 0.186070 0.031 Uiso 1 1 calc R . . . .
C8 C 0.24454(15) 0.54054(5) 0.20708(6) 0.0184(2) Uani 1 1 d . . . . .
C9 C 0.39048(14) 0.55950(5) 0.25572(6) 0.0173(2) Uani 1 1 d . . . . .
H9 H 0.431270 0.594037 0.240387 0.021 Uiso 1 1 calc R . . . .
C10 C 0.51265(15) 0.51340(5) 0.24981(6) 0.0180(2) Uani 1 1 d . . . . .
C11 C 0.40067(15) 0.46314(5) 0.23785(6) 0.0198(3) Uani 1 1 d . . . . .
H11 H 0.447592 0.436768 0.208910 0.024 Uiso 1 1 calc R . . . .
C12 C 0.36009(16) 0.43530(5) 0.30277(7) 0.0219(3) Uani 1 1 d . . . . .
H12A H 0.289722 0.458458 0.325405 0.026 Uiso 1 1 calc R . . . .
H12B H 0.303721 0.401625 0.290764 0.026 Uiso 1 1 calc R . . . .
C13 C 0.51198(16) 0.42355(5) 0.35118(7) 0.0224(3) Uani 1 1 d . . . . .
H13A H 0.485182 0.404298 0.391118 0.027 Uiso 1 1 calc R . . . .
H13B H 0.583867 0.400994 0.328537 0.027 Uiso 1 1 calc R . . . .
C14 C 0.59344(14) 0.47681(5) 0.37261(6) 0.0194(2) Uani 1 1 d . . . . .
H14 H 0.518457 0.499179 0.394762 0.023 Uiso 1 1 calc R . . . .
C15 C 0.64718(14) 0.50915(5) 0.31192(6) 0.0187(2) Uani 1 1 d . . . . .
C16 C 0.71418(15) 0.56523(5) 0.33626(7) 0.0229(3) Uani 1 1 d . . . . .
H16A H 0.695614 0.591496 0.299486 0.027 Uiso 1 1 calc R . . . .
H16B H 0.661980 0.577946 0.374457 0.027 Uiso 1 1 calc R . . . .
C17 C 0.89578(16) 0.55784(6) 0.35820(8) 0.0298(3) Uani 1 1 d . . . . .
H17A H 0.953576 0.591194 0.352123 0.036 Uiso 1 1 calc R . . . .
H17B H 0.916866 0.546808 0.405718 0.036 Uiso 1 1 calc R . . . .
C18 C 0.94437(17) 0.51360(7) 0.31123(9) 0.0371(4) Uani 1 1 d . . . . .
H18A H 0.982392 0.529376 0.271174 0.044 Uiso 1 1 calc R . . . .
H18B H 1.029464 0.491451 0.334895 0.044 Uiso 1 1 calc R . . . .
C19 C 0.79652(16) 0.47995(5) 0.29086(7) 0.0243(3) Uani 1 1 d . . . . .
C20 C 0.58556(16) 0.52497(5) 0.18302(7) 0.0240(3) Uani 1 1 d . . . . .
H20A H 0.501839 0.535920 0.147917 0.036 Uiso 1 1 calc GR . . . .
H20B H 0.636288 0.492748 0.168814 0.036 Uiso 1 1 calc GR . . . .
H20C H 0.663787 0.553434 0.190888 0.036 Uiso 1 1 calc GR . . . .
C21 C 0.71178(17) 0.47182(6) 0.48951(7) 0.0285(3) Uani 1 1 d . . . . .
H21A H 0.815486 0.472947 0.517542 0.034 Uiso 1 1 calc R . . . .
H21B H 0.657036 0.505676 0.496218 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7063(2) 0.37883(7) 0.51409(8) 0.0398(4) Uani 1 1 d . . . . .
H22A H 0.725025 0.368872 0.468698 0.060 Uiso 1 1 calc GR . . . .
H22B H 0.643349 0.351229 0.532458 0.060 Uiso 1 1 calc GR . . . .
H22C H 0.807279 0.382541 0.542607 0.060 Uiso 1 1 calc GR . . . .
O6 O 0.59886(11) 0.17220(4) 0.15835(5) 0.02204(19) Uani 1 1 d . . . . .
O7 O 0.81123(11) 0.17648(4) 0.29729(4) 0.01987(19) Uani 1 1 d . . . . .
H7 H 0.823486 0.144636 0.308740 0.030 Uiso 1 1 calc GR . . . .
O8 O 1.24618(12) 0.31245(4) 0.23929(5) 0.0286(2) Uani 1 1 d . . . . .
O9 O 1.19162(11) 0.27999(4) 0.39721(5) 0.0284(2) Uani 1 1 d . . . . .
O10 O 1.09274(14) 0.33166(5) 0.48319(6) 0.0372(3) Uani 1 1 d . . . . .
N2 N 0.72000(12) 0.25534(4) 0.17381(5) 0.0203(2) Uani 1 1 d . . . . .
C23 C 0.72102(19) 0.36935(6) 0.08573(7) 0.0306(3) Uani 1 1 d . . . . .
H23 H 0.713887 0.387363 0.126683 0.037 Uiso 1 1 calc R . . . .
C24 C 0.7907(2) 0.39507(7) 0.03413(8) 0.0406(4) Uani 1 1 d . . . . .
H24 H 0.831903 0.429918 0.041040 0.049 Uiso 1 1 calc R . . . .
C25 C 0.7991(2) 0.36914(8) -0.02730(8) 0.0431(4) Uani 1 1 d . . . . .
H25 H 0.845424 0.386503 -0.061831 0.052 Uiso 1 1 calc R . . . .
C26 C 0.73830(19) 0.31708(7) -0.03738(8) 0.0384(4) Uani 1 1 d . . . . .
H26 H 0.742145 0.299673 -0.078989 0.046 Uiso 1 1 calc R . . . .
C27 C 0.67176(17) 0.29100(6) 0.01462(7) 0.0303(3) Uani 1 1 d . . . . .
H27 H 0.633277 0.255787 0.008010 0.036 Uiso 1 1 calc R . . . .
C28 C 0.66194(15) 0.31693(5) 0.07654(7) 0.0230(3) Uani 1 1 d . . . . .
C29 C 0.59492(16) 0.28765(5) 0.13385(7) 0.0241(3) Uani 1 1 d . . . . .
H29A H 0.552014 0.313844 0.163457 0.029 Uiso 1 1 calc R . . . .
H29B H 0.507770 0.264106 0.114995 0.029 Uiso 1 1 calc R . . . .
C30 C 0.86152(15) 0.28035(5) 0.21338(7) 0.0201(3) Uani 1 1 d . . . . .
H30 H 0.907900 0.307609 0.185480 0.024 Uiso 1 1 calc R . . . .
C31 C 0.71075(15) 0.20190(5) 0.18285(6) 0.0183(2) Uani 1 1 d . . . . .
C32 C 0.85883(14) 0.18375(5) 0.23135(6) 0.0173(2) Uani 1 1 d . . . . .
H32 H 0.902596 0.149983 0.215148 0.021 Uiso 1 1 calc R . . . .
C33 C 0.97739(14) 0.23129(5) 0.22621(6) 0.0175(2) Uani 1 1 d . . . . .
C34 C 1.10877(14) 0.23754(5) 0.28926(6) 0.0181(2) Uani 1 1 d . . . . .
C35 C 1.05017(15) 0.26919(5) 0.34957(7) 0.0214(3) Uani 1 1 d . . . . .
H35 H 0.978351 0.245678 0.371900 0.026 Uiso 1 1 calc R . . . .
C36 C 0.96073(16) 0.32117(5) 0.32743(7) 0.0255(3) Uani 1 1 d . . . . .
H36A H 0.928459 0.339594 0.366971 0.031 Uiso 1 1 calc R . . . .
H36B H 1.030048 0.345251 0.305536 0.031 Uiso 1 1 calc R . . . .
C37 C 0.81353(15) 0.30663(5) 0.27775(7) 0.0239(3) Uani 1 1 d . . . . .
H37A H 0.751512 0.339144 0.265414 0.029 Uiso 1 1 calc R . . . .
H37B H 0.746310 0.281826 0.299678 0.029 Uiso 1 1 calc R . . . .
C38 C 1.25433(15) 0.26930(5) 0.26877(7) 0.0231(3) Uani 1 1 d . . . . .
C39 C 1.40667(17) 0.23789(7) 0.28880(9) 0.0351(3) Uani 1 1 d . . . . .
H39A H 1.488495 0.261111 0.312814 0.042 Uiso 1 1 calc R . . . .
H39B H 1.446980 0.223318 0.248558 0.042 Uiso 1 1 calc R . . . .
C40 C 1.36429(16) 0.19213(6) 0.33521(7) 0.0270(3) Uani 1 1 d . . . . .
H40A H 1.385502 0.202650 0.382913 0.032 Uiso 1 1 calc R . . . .
H40B H 1.425614 0.159723 0.328167 0.032 Uiso 1 1 calc R . . . .
C41 C 1.18336(15) 0.18245(5) 0.31414(7) 0.0210(3) Uani 1 1 d . . . . .
H41A H 1.133696 0.169244 0.352792 0.025 Uiso 1 1 calc R . . . .
H41B H 1.166941 0.155785 0.277767 0.025 Uiso 1 1 calc R . . . .
C42 C 1.05454(16) 0.22074(5) 0.16015(6) 0.0225(3) Uani 1 1 d . . . . .
H42A H 0.973086 0.209379 0.124332 0.034 Uiso 1 1 calc GR . . . .
H42B H 1.134449 0.192855 0.168512 0.034 Uiso 1 1 calc GR . . . .
H42C H 1.103933 0.253456 0.146645 0.034 Uiso 1 1 calc GR . . . .
C43 C 1.16626(19) 0.28356(7) 0.46619(7) 0.0346(3) Uani 1 1 d . . . . .
H43A H 1.099968 0.253246 0.476741 0.042 Uiso 1 1 calc R . . . .
H43B H 1.269033 0.280228 0.494588 0.042 Uiso 1 1 calc R . . . .
C44 C 1.1867(3) 0.37855(8) 0.47451(11) 0.0554(5) Uani 1 1 d . . . . .
H44A H 1.203020 0.381779 0.427352 0.083 Uiso 1 1 calc GR . . . .
H44B H 1.288864 0.375381 0.502319 0.083 Uiso 1 1 calc GR . . . .
H44C H 1.131716 0.410130 0.487992 0.083 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 C8 1.2414(15) . ?
O2 H2 0.8200 . ?
O2 C9 1.4191(14) . ?
O3 C19 1.2112(17) . ?
O4 C14 1.4466(15) . ?
O4 C21 1.4031(16) . ?
O5 C21 1.4001(17) . ?
O5 C22 1.4250(19) . ?
N1 C7 1.4615(16) . ?
N1 C8 1.3347(16) . ?
N1 C11 1.4723(16) . ?
C1 H1 0.9300 . ?
C1 C2 1.385(3) . ?
C1 C6 1.387(2) . ?
C2 H2A 0.9300 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.394(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(2) . ?
C6 C7 1.5107(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.5294(17) . ?
C9 H9 0.9800 . ?
C9 C10 1.5450(16) . ?
C10 C11 1.5553(17) . ?
C10 C15 1.5599(17) . ?
C10 C20 1.5471(16) . ?
C11 H11 0.9800 . ?
C11 C12 1.5285(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5198(18) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5158(18) . ?
C14 H14 0.9800 . ?
C14 C15 1.5517(16) . ?
C15 C16 1.5464(17) . ?
C15 C19 1.5467(16) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.5407(18) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.520(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.504(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O6 C31 1.2393(15) . ?
O7 H7 0.8200 . ?
O7 C32 1.4189(14) . ?
O8 C38 1.2105(17) . ?
O9 C35 1.4416(15) . ?
O9 C43 1.4058(17) . ?
O10 C43 1.3973(19) . ?
O10 C44 1.422(2) . ?
N2 C29 1.4651(16) . ?
N2 C30 1.4708(16) . ?
N2 C31 1.3337(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.389(2) . ?
C23 C28 1.388(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.386(2) . ?
C27 H27 0.9300 . ?
C27 C28 1.3896(19) . ?
C28 C29 1.5086(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30 0.9800 . ?
C30 C33 1.5526(17) . ?
C30 C37 1.5240(18) . ?
C31 C32 1.5349(17) . ?
C32 H32 0.9800 . ?
C32 C33 1.5491(16) . ?
C33 C34 1.5607(17) . ?
C33 C42 1.5481(16) . ?
C34 C35 1.5535(16) . ?
C34 C38 1.5470(16) . ?
C34 C41 1.5492(17) . ?
C35 H35 0.9800 . ?
C35 C36 1.5213(19) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 C37 1.5184(18) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.5037(19) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 C40 1.523(2) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.5404(18) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 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
C9 O2 H2 109.5 . . ?
C21 O4 C14 114.29(10) . . ?
C21 O5 C22 112.29(11) . . ?
C7 N1 C11 121.89(10) . . ?
C8 N1 C7 124.44(11) . . ?
C8 N1 C11 113.66(10) . . ?
C2 C1 H1 119.4 . . ?
C2 C1 C6 121.17(16) . . ?
C6 C1 H1 119.4 . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 C1 119.91(18) . . ?
C3 C2 H2A 120.0 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.51(16) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.76(15) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.31(14) . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C7 119.77(13) . . ?
C5 C6 C1 118.26(14) . . ?
C5 C6 C7 121.88(13) . . ?
N1 C7 C6 110.57(11) . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
O1 C8 N1 125.92(12) . . ?
O1 C8 C9 125.84(11) . . ?
N1 C8 C9 108.20(10) . . ?
O2 C9 C8 107.27(9) . . ?
O2 C9 H9 110.8 . . ?
O2 C9 C10 114.42(10) . . ?
C8 C9 H9 110.8 . . ?
C8 C9 C10 102.32(9) . . ?
C10 C9 H9 110.8 . . ?
C9 C10 C11 101.80(9) . . ?
C9 C10 C15 114.27(10) . . ?
C9 C10 C20 105.44(10) . . ?
C11 C10 C15 115.35(10) . . ?
C20 C10 C11 108.33(10) . . ?
C20 C10 C15 110.84(10) . . ?
N1 C11 C10 101.94(9) . . ?
N1 C11 H11 109.7 . . ?
N1 C11 C12 110.17(10) . . ?
C10 C11 H11 109.7 . . ?
C12 C11 C10 115.19(10) . . ?
C12 C11 H11 109.7 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C13 C12 C11 110.70(10) . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C12 C13 H13A 109.9 . . ?
C12 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 C12 108.80(10) . . ?
C14 C13 H13A 109.9 . . ?
C14 C13 H13B 109.9 . . ?
O4 C14 C13 110.89(10) . . ?
O4 C14 H14 108.7 . . ?
O4 C14 C15 106.57(9) . . ?
C13 C14 H14 108.7 . . ?
C13 C14 C15 113.29(10) . . ?
C15 C14 H14 108.7 . . ?
C14 C15 C10 112.82(10) . . ?
C16 C15 C10 112.43(10) . . ?
C16 C15 C14 110.50(10) . . ?
C16 C15 C19 103.00(10) . . ?
C19 C15 C10 110.52(10) . . ?
C19 C15 C14 106.99(10) . . ?
C15 C16 H16A 110.4 . . ?
C15 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 C15 106.78(11) . . ?
C17 C16 H16A 110.4 . . ?
C17 C16 H16B 110.4 . . ?
C16 C17 H17A 110.9 . . ?
C16 C17 H17B 110.9 . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 C16 104.24(12) . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 110.4 . . ?
C17 C18 H18B 110.4 . . ?
H18A C18 H18B 108.6 . . ?
C19 C18 C17 106.44(11) . . ?
C19 C18 H18A 110.4 . . ?
C19 C18 H18B 110.4 . . ?
O3 C19 C15 124.84(12) . . ?
O3 C19 C18 125.23(12) . . ?
C18 C19 C15 109.87(11) . . ?
C10 C20 H20A 109.5 . . ?
C10 C20 H20B 109.5 . . ?
C10 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O4 C21 H21A 108.8 . . ?
O4 C21 H21B 108.8 . . ?
O5 C21 O4 113.78(11) . . ?
O5 C21 H21A 108.8 . . ?
O5 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C32 O7 H7 109.5 . . ?
C43 O9 C35 115.38(10) . . ?
C43 O10 C44 113.16(13) . . ?
C29 N2 C30 122.13(10) . . ?
C31 N2 C29 124.03(11) . . ?
C31 N2 C30 113.60(10) . . ?
C24 C23 H23 119.8 . . ?
C28 C23 H23 119.8 . . ?
C28 C23 C24 120.39(14) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.30(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.76(14) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.93(15) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.69(15) . . ?
C28 C27 H27 119.7 . . ?
C23 C28 C27 118.91(13) . . ?
C23 C28 C29 120.58(12) . . ?
C27 C28 C29 120.46(13) . . ?
N2 C29 C28 110.71(10) . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
N2 C30 H30 110.0 . . ?
N2 C30 C33 101.89(9) . . ?
N2 C30 C37 109.83(10) . . ?
C33 C30 H30 110.0 . . ?
C37 C30 H30 110.0 . . ?
C37 C30 C33 114.96(10) . . ?
O6 C31 N2 125.88(12) . . ?
O6 C31 C32 125.70(11) . . ?
N2 C31 C32 108.37(10) . . ?
O7 C32 C31 107.94(9) . . ?
O7 C32 H32 110.6 . . ?
O7 C32 C33 114.42(10) . . ?
C31 C32 H32 110.6 . . ?
C31 C32 C33 102.36(9) . . ?
C33 C32 H32 110.6 . . ?
C30 C33 C34 114.64(10) . . ?
C32 C33 C30 101.93(9) . . ?
C32 C33 C34 114.64(10) . . ?
C42 C33 C30 108.29(10) . . ?
C42 C33 C32 105.56(10) . . ?
C42 C33 C34 110.99(10) . . ?
C35 C34 C33 113.52(10) . . ?
C38 C34 C33 110.06(10) . . ?
C38 C34 C35 106.40(10) . . ?
C38 C34 C41 103.09(10) . . ?
C41 C34 C33 112.43(10) . . ?
C41 C34 C35 110.65(10) . . ?
O9 C35 C34 106.09(9) . . ?
O9 C35 H35 108.6 . . ?
O9 C35 C36 111.49(10) . . ?
C34 C35 H35 108.6 . . ?
C36 C35 C34 113.36(11) . . ?
C36 C35 H35 108.6 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 C35 108.48(10) . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C30 C37 H37A 109.4 . . ?
C30 C37 H37B 109.4 . . ?
C36 C37 C30 111.01(10) . . ?
C36 C37 H37A 109.4 . . ?
C36 C37 H37B 109.4 . . ?
H37A C37 H37B 108.0 . . ?
O8 C38 C34 124.91(12) . . ?
O8 C38 C39 124.99(12) . . ?
C39 C38 C34 110.07(11) . . ?
C38 C39 H39A 110.4 . . ?
C38 C39 H39B 110.4 . . ?
C38 C39 C40 106.51(11) . . ?
H39A C39 H39B 108.6 . . ?
C40 C39 H39A 110.4 . . ?
C40 C39 H39B 110.4 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C39 C40 C41 104.47(11) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C34 C41 H41A 110.3 . . ?
C34 C41 H41B 110.3 . . ?
C40 C41 C34 107.10(10) . . ?
C40 C41 H41A 110.3 . . ?
C40 C41 H41B 110.3 . . ?
H41A C41 H41B 108.5 . . ?
C33 C42 H42A 109.5 . . ?
C33 C42 H42B 109.5 . . ?
C33 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O9 C43 H43A 108.7 . . ?
O9 C43 H43B 108.7 . . ?
O10 C43 O9 114.26(13) . . ?
O10 C43 H43A 108.7 . . ?
O10 C43 H43B 108.7 . . ?
H43A C43 H43B 107.6 . . ?
O10 C44 H44A 109.5 . . ?
O10 C44 H44B 109.5 . . ?
O10 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_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 6.662
_oxdiff_exptl_absorpt_empirical_full_min 0.527
