# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

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

data_zhb_kxk7
_audit_block_doi                 10.5517/ccdc.csd.cc27jx2s
_database_code_depnum_ccdc_archive 'CCDC 2071825'
loop_
_audit_author_name
_audit_author_address
cwa
;Yunnan University
China
;
_audit_update_record             
;
2021-03-21 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H35 N O6'
_chemical_formula_sum            'C25 H35 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         445.54

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   9.2271(3)
_cell_length_b                   17.1809(5)
_cell_length_c                   15.5673(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.8030(10)
_cell_angle_gamma                90
_cell_volume                     2396.61(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8989
_cell_measurement_theta_min      2.9230
_cell_measurement_theta_max      72.2215
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960

_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.84

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            25019
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         72.22
_diffrn_reflns_theta_full        72.22
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             4711
_reflns_number_gt                4454
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0888
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_number_reflns         4711
_refine_ls_number_parameters     300
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.1198P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.288
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.87441(8) 0.91208(4) 0.40493(5) 0.01403(17) Uani d . . . 1 . .
O O2 0.67162(9) 0.53918(5) 0.35480(6) 0.0234(2) Uani d . . . 1 . .
O O3 0.60156(8) 0.82874(5) 0.30448(5) 0.01556(17) Uani d . . . 1 . .
O O4 0.40309(9) 0.85808(5) 0.36017(5) 0.0222(2) Uani d . . . 1 . .
O O5 0.77046(9) 0.64662(5) 0.42799(6) 0.0234(2) Uani d . . . 1 . .
O O6 0.86746(8) 0.80836(5) 0.49354(5) 0.01712(18) Uani d . . . 1 . .
N N1 0.58720(10) 0.73233(5) 0.49773(6) 0.0144(2) Uani d . . . 1 . .
H H35 0.6737(19) 0.7275(9) 0.4838(11) 0.029(4) Uiso d . . . 1 . .
C C1 1.05486(14) 0.96237(8) 0.33643(9) 0.0274(3) Uani d . . . 1 . .
H H31 0.979448 0.960818 0.280203 0.041 Uiso calc U . R 1 . .
H H30 1.154442 0.957243 0.32511 0.041 Uiso calc U . R 1 . .
H H1 1.047895 1.012012 0.366195 0.041 Uiso calc U . R 1 . .
C C2 1.02826(12) 0.89597(7) 0.39483(7) 0.0156(2) Uani d . . . 1 . .
C C3 0.80954(12) 0.86357(6) 0.45108(7) 0.0125(2) Uani d . . . 1 . .
C C4 0.64875(11) 0.88870(6) 0.44606(7) 0.0125(2) Uani d . . . 1 . .
H H26 0.645812 0.946582 0.43908 0.015 Uiso calc U . R 1 . .
C C5 0.60234(11) 0.87115(6) 0.53095(7) 0.0129(2) Uani d . . . 1 . .
C C6 0.57117(11) 0.79485(6) 0.55374(7) 0.0133(2) Uani d . . . 1 . .
C C7 0.48691(12) 0.67296(6) 0.47163(7) 0.0134(2) Uani d . . . 1 . .
C C8 0.51963(12) 0.60873(6) 0.42733(7) 0.0149(2) Uani d . . . 1 . .
C C9 0.66433(13) 0.60238(7) 0.40625(8) 0.0170(2) Uani d . . . 1 . .
C C10 0.81010(17) 0.52991(9) 0.32975(13) 0.0425(4) Uani d . . . 1 . .
H H19 0.831513 0.577106 0.299639 0.064 Uiso calc U . R 1 . .
H H20 0.803207 0.485292 0.289756 0.064 Uiso calc U . R 1 . .
H H2 0.890405 0.520991 0.382689 0.064 Uiso calc U . R 1 . .
C C11 0.43414(14) 0.72387(7) 0.23258(8) 0.0240(3) Uani d . . . 1 . .
H H5 0.508265 0.686436 0.263934 0.036 Uiso calc U . R 1 . .
H H4 0.382127 0.702008 0.175378 0.036 Uiso calc U . R 1 . .
H H3 0.361837 0.734806 0.268014 0.036 Uiso calc U . R 1 . .
C C12 0.51162(12) 0.79851(7) 0.21777(7) 0.0169(2) Uani d . . . 1 . .
C C13 0.40303(15) 0.86029(8) 0.17147(8) 0.0253(3) Uani d . . . 1 . .
H H7 0.321057 0.865277 0.201181 0.038 Uiso calc U . R 1 . .
H H8 0.362905 0.845211 0.109644 0.038 Uiso calc U . R 1 . .
H H6 0.455053 0.910245 0.173696 0.038 Uiso calc U . R 1 . .
C C14 0.63106(15) 0.78374(9) 0.16758(9) 0.0294(3) Uani d . . . 1 . .
H H9 0.685872 0.832068 0.164233 0.044 Uiso calc U . R 1 . .
H H11 0.584206 0.765711 0.107664 0.044 Uiso calc U . R 1 . .
H H10 0.700286 0.74391 0.198408 0.044 Uiso calc U . R 1 . .
C C15 0.53536(12) 0.85524(6) 0.36548(7) 0.0138(2) Uani d . . . 1 . .
C C16 0.52932(12) 0.78211(7) 0.63290(7) 0.0162(2) Uani d . . . 1 . .
H H15 0.510863 0.730516 0.649491 0.019 Uiso calc U . R 1 . .
C C17 0.51423(13) 0.84355(7) 0.68776(8) 0.0189(2) Uani d . . . 1 . .
H H14 0.482083 0.834066 0.740412 0.023 Uiso calc U . R 1 . .
C C18 0.54603(13) 0.91896(7) 0.66589(8) 0.0189(2) Uani d . . . 1 . .
H H12 0.537295 0.961149 0.703779 0.023 Uiso calc U . R 1 . .
C C19 0.59073(12) 0.93203(7) 0.58803(7) 0.0157(2) Uani d . . . 1 . .
H H13 0.613846 0.983501 0.573397 0.019 Uiso calc U . R 1 . .
C C20 0.33302(12) 0.68437(7) 0.48770(8) 0.0177(2) Uani d . . . 1 . .
H H25 0.305996 0.740146 0.480257 0.021 Uiso calc U . R 1 . .
H H16 0.335114 0.669718 0.549491 0.021 Uiso calc U . R 1 . .
C C21 0.21419(13) 0.63642(7) 0.42534(8) 0.0200(2) Uani d . . . 1 . .
H H24 0.118871 0.639637 0.443812 0.024 Uiso calc U . R 1 . .
H H23 0.197645 0.657155 0.36443 0.024 Uiso calc U . R 1 . .
C C22 0.26518(13) 0.55232(7) 0.42743(9) 0.0233(3) Uani d . . . 1 . .
H H22 0.184713 0.519951 0.391099 0.028 Uiso calc U . R 1 . .
H H17 0.28689 0.532632 0.488941 0.028 Uiso calc U . R 1 . .
C C23 0.40475(13) 0.54616(7) 0.39164(8) 0.0203(2) Uani d . . . 1 . .
H H18 0.450845 0.494432 0.407158 0.024 Uiso calc U . R 1 . .
H H21 0.375579 0.549923 0.326322 0.024 Uiso calc U . R 1 . .
C C24 1.02790(13) 0.81841(8) 0.34807(9) 0.0237(3) Uani d . . . 1 . .
H H29 1.006597 0.776532 0.386003 0.036 Uiso calc U . R 1 . .
H H28 1.12583 0.809637 0.335612 0.036 Uiso calc U . R 1 . .
H H27 0.951062 0.81899 0.292415 0.036 Uiso calc U . R 1 . .
C C25 1.13948(12) 0.89873(7) 0.48438(8) 0.0169(2) Uani d . . . 1 . .
H H33 1.127563 0.947717 0.5142 0.025 Uiso calc U . R 1 . .
H H32 1.241195 0.895382 0.475922 0.025 Uiso calc U . R 1 . .
H H34 1.121309 0.854867 0.520665 0.025 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.3320(13) ?
O1 C2 . 1.4910(12) ?
O2 C9 . 1.3604(14) ?
O2 C10 . 1.4311(15) ?
O3 C15 . 1.3263(13) ?
O3 C12 . 1.4988(13) ?
O4 C15 . 1.2044(14) ?
O5 C9 . 1.2219(15) ?
O6 C3 . 1.2057(14) ?
N1 C7 . 1.3719(14) ?
N1 C6 . 1.4135(14) ?
N1 H35 . 0.880(17) ?
C1 C2 . 1.5149(16) ?
C1 H31 . 0.98 ?
C1 H30 . 0.98 ?
C1 H1 . 0.98 ?
C2 C24 . 1.5181(16) ?
C2 C25 . 1.5218(15) ?
C3 C4 . 1.5292(14) ?
C4 C5 . 1.5134(14) ?
C4 C15 . 1.5403(15) ?
C4 H26 . 1.0 ?
C5 C19 . 1.3931(16) ?
C5 C6 . 1.4055(15) ?
C6 C16 . 1.3937(15) ?
C7 C8 . 1.3725(16) ?
C7 C20 . 1.5122(15) ?
C8 C9 . 1.4530(15) ?
C8 C23 . 1.5188(15) ?
C10 H19 . 0.98 ?
C10 H20 . 0.98 ?
C10 H2 . 0.98 ?
C11 C12 . 1.5123(16) ?
C11 H5 . 0.98 ?
C11 H4 . 0.98 ?
C11 H3 . 0.98 ?
C12 C14 . 1.5167(16) ?
C12 C13 . 1.5183(17) ?
C13 H7 . 0.98 ?
C13 H8 . 0.98 ?
C13 H6 . 0.98 ?
C14 H9 . 0.98 ?
C14 H11 . 0.98 ?
C14 H10 . 0.98 ?
C16 C17 . 1.3854(17) ?
C16 H15 . 0.95 ?
C17 C18 . 1.3887(17) ?
C17 H14 . 0.95 ?
C18 C19 . 1.3886(16) ?
C18 H12 . 0.95 ?
C19 H13 . 0.95 ?
C20 C21 . 1.5217(16) ?
C20 H25 . 0.99 ?
C20 H16 . 0.99 ?
C21 C22 . 1.5175(17) ?
C21 H24 . 0.99 ?
C21 H23 . 0.99 ?
C22 C23 . 1.5239(16) ?
C22 H22 . 0.99 ?
C22 H17 . 0.99 ?
C23 H18 . 0.99 ?
C23 H21 . 0.99 ?
C24 H29 . 0.98 ?
C24 H28 . 0.98 ?
C24 H27 . 0.98 ?
C25 H33 . 0.98 ?
C25 H32 . 0.98 ?
C25 H34 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 120.15(8) ?
C9 O2 C10 . . 114.96(10) ?
C15 O3 C12 . . 120.88(8) ?
C7 N1 C6 . . 125.82(9) ?
C7 N1 H35 . . 116.4(11) ?
C6 N1 H35 . . 117.3(11) ?
C2 C1 H31 . . 109.5 ?
C2 C1 H30 . . 109.5 ?
H31 C1 H30 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H31 C1 H1 . . 109.5 ?
H30 C1 H1 . . 109.5 ?
O1 C2 C1 . . 102.60(9) ?
O1 C2 C24 . . 108.69(9) ?
C1 C2 C24 . . 110.82(10) ?
O1 C2 C25 . . 110.40(9) ?
C1 C2 C25 . . 110.84(10) ?
C24 C2 C25 . . 112.98(10) ?
O6 C3 O1 . . 126.20(10) ?
O6 C3 C4 . . 123.22(10) ?
O1 C3 C4 . . 110.56(9) ?
C5 C4 C3 . . 111.86(9) ?
C5 C4 C15 . . 110.98(9) ?
C3 C4 C15 . . 113.48(9) ?
C5 C4 H26 . . 106.7 ?
C3 C4 H26 . . 106.7 ?
C15 C4 H26 . . 106.7 ?
C19 C5 C6 . . 119.19(10) ?
C19 C5 C4 . . 119.22(10) ?
C6 C5 C4 . . 121.60(10) ?
C16 C6 C5 . . 119.10(10) ?
C16 C6 N1 . . 121.19(10) ?
C5 C6 N1 . . 119.68(10) ?
N1 C7 C8 . . 122.20(10) ?
N1 C7 C20 . . 116.63(10) ?
C8 C7 C20 . . 121.01(10) ?
C7 C8 C9 . . 119.87(10) ?
C7 C8 C23 . . 122.34(10) ?
C9 C8 C23 . . 117.57(10) ?
O5 C9 O2 . . 120.70(10) ?
O5 C9 C8 . . 127.56(11) ?
O2 C9 C8 . . 111.72(10) ?
O2 C10 H19 . . 109.5 ?
O2 C10 H20 . . 109.5 ?
H19 C10 H20 . . 109.5 ?
O2 C10 H2 . . 109.5 ?
H19 C10 H2 . . 109.5 ?
H20 C10 H2 . . 109.5 ?
C12 C11 H5 . . 109.5 ?
C12 C11 H4 . . 109.5 ?
H5 C11 H4 . . 109.5 ?
C12 C11 H3 . . 109.5 ?
H5 C11 H3 . . 109.5 ?
H4 C11 H3 . . 109.5 ?
O3 C12 C11 . . 109.69(9) ?
O3 C12 C14 . . 101.98(9) ?
C11 C12 C14 . . 111.39(11) ?
O3 C12 C13 . . 110.25(9) ?
C11 C12 C13 . . 112.50(10) ?
C14 C12 C13 . . 110.53(11) ?
C12 C13 H7 . . 109.5 ?
C12 C13 H8 . . 109.5 ?
H7 C13 H8 . . 109.5 ?
C12 C13 H6 . . 109.5 ?
H7 C13 H6 . . 109.5 ?
H8 C13 H6 . . 109.5 ?
C12 C14 H9 . . 109.5 ?
C12 C14 H11 . . 109.5 ?
H9 C14 H11 . . 109.5 ?
C12 C14 H10 . . 109.5 ?
H9 C14 H10 . . 109.5 ?
H11 C14 H10 . . 109.5 ?
O4 C15 O3 . . 126.66(10) ?
O4 C15 C4 . . 121.40(10) ?
O3 C15 C4 . . 111.83(9) ?
C17 C16 C6 . . 121.00(11) ?
C17 C16 H15 . . 119.5 ?
C6 C16 H15 . . 119.5 ?
C16 C17 C18 . . 120.10(11) ?
C16 C17 H14 . . 119.9 ?
C18 C17 H14 . . 119.9 ?
C19 C18 C17 . . 119.27(11) ?
C19 C18 H12 . . 120.4 ?
C17 C18 H12 . . 120.4 ?
C18 C19 C5 . . 121.29(11) ?
C18 C19 H13 . . 119.4 ?
C5 C19 H13 . . 119.4 ?
C7 C20 C21 . . 112.73(9) ?
C7 C20 H25 . . 109.0 ?
C21 C20 H25 . . 109.0 ?
C7 C20 H16 . . 109.0 ?
C21 C20 H16 . . 109.0 ?
H25 C20 H16 . . 107.8 ?
C22 C21 C20 . . 109.23(10) ?
C22 C21 H24 . . 109.8 ?
C20 C21 H24 . . 109.8 ?
C22 C21 H23 . . 109.8 ?
C20 C21 H23 . . 109.8 ?
H24 C21 H23 . . 108.3 ?
C21 C22 C23 . . 110.06(10) ?
C21 C22 H22 . . 109.6 ?
C23 C22 H22 . . 109.6 ?
C21 C22 H17 . . 109.6 ?
C23 C22 H17 . . 109.6 ?
H22 C22 H17 . . 108.2 ?
C8 C23 C22 . . 113.21(10) ?
C8 C23 H18 . . 108.9 ?
C22 C23 H18 . . 108.9 ?
C8 C23 H21 . . 108.9 ?
C22 C23 H21 . . 108.9 ?
H18 C23 H21 . . 107.8 ?
C2 C24 H29 . . 109.5 ?
C2 C24 H28 . . 109.5 ?
H29 C24 H28 . . 109.5 ?
C2 C24 H27 . . 109.5 ?
H29 C24 H27 . . 109.5 ?
H28 C24 H27 . . 109.5 ?
C2 C25 H33 . . 109.5 ?
C2 C25 H32 . . 109.5 ?
H33 C25 H32 . . 109.5 ?
C2 C25 H34 . . 109.5 ?
H33 C25 H34 . . 109.5 ?
H32 C25 H34 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C1 . . . . 178.04(10) ?
C3 O1 C2 C24 . . . . 60.65(12) ?
C3 O1 C2 C25 . . . . -63.79(12) ?
C2 O1 C3 O6 . . . . 6.34(16) ?
C2 O1 C3 C4 . . . . -175.58(8) ?
O6 C3 C4 C5 . . . . 31.96(14) ?
O1 C3 C4 C5 . . . . -146.19(9) ?
O6 C3 C4 C15 . . . . -94.54(12) ?
O1 C3 C4 C15 . . . . 87.31(11) ?
C3 C4 C5 C19 . . . . 105.69(11) ?
C15 C4 C5 C19 . . . . -126.46(10) ?
C3 C4 C5 C6 . . . . -74.09(12) ?
C15 C4 C5 C6 . . . . 53.76(13) ?
C19 C5 C6 C16 . . . . 0.04(15) ?
C4 C5 C6 C16 . . . . 179.82(10) ?
C19 C5 C6 N1 . . . . -177.98(10) ?
C4 C5 C6 N1 . . . . 1.80(15) ?
C7 N1 C6 C16 . . . . 47.61(16) ?
C7 N1 C6 C5 . . . . -134.41(11) ?
C6 N1 C7 C8 . . . . -170.71(10) ?
C6 N1 C7 C20 . . . . 13.92(16) ?
N1 C7 C8 C9 . . . . -0.34(17) ?
C20 C7 C8 C9 . . . . 174.83(10) ?
N1 C7 C8 C23 . . . . -174.80(10) ?
C20 C7 C8 C23 . . . . 0.37(17) ?
C10 O2 C9 O5 . . . . 0.06(18) ?
C10 O2 C9 C8 . . . . 178.78(12) ?
C7 C8 C9 O5 . . . . 4.78(19) ?
C23 C8 C9 O5 . . . . 179.50(12) ?
C7 C8 C9 O2 . . . . -173.83(10) ?
C23 C8 C9 O2 . . . . 0.89(15) ?
C15 O3 C12 C11 . . . . -67.74(13) ?
C15 O3 C12 C14 . . . . 174.10(10) ?
C15 O3 C12 C13 . . . . 56.68(13) ?
C12 O3 C15 O4 . . . . 0.41(17) ?
C12 O3 C15 C4 . . . . -175.84(9) ?
C5 C4 C15 O4 . . . . 39.86(14) ?
C3 C4 C15 O4 . . . . 166.83(10) ?
C5 C4 C15 O3 . . . . -143.66(9) ?
C3 C4 C15 O3 . . . . -16.69(13) ?
C5 C6 C16 C17 . . . . 1.78(16) ?
N1 C6 C16 C17 . . . . 179.78(10) ?
C6 C16 C17 C18 . . . . -2.31(17) ?
C16 C17 C18 C19 . . . . 0.97(17) ?
C17 C18 C19 C5 . . . . 0.87(17) ?
C6 C5 C19 C18 . . . . -1.36(16) ?
C4 C5 C19 C18 . . . . 178.85(10) ?
N1 C7 C20 C21 . . . . 155.57(10) ?
C8 C7 C20 C21 . . . . -19.87(15) ?
C7 C20 C21 C22 . . . . 51.20(13) ?
C20 C21 C22 C23 . . . . -64.26(13) ?
C7 C8 C23 C22 . . . . -13.01(16) ?
C9 C8 C23 C22 . . . . 172.42(10) ?
C21 C22 C23 C8 . . . . 44.52(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H35 O5 . 0.880(17) 1.963(17) 2.6613(12) 135.3(14) ?
N1 H35 O6 . 0.880(17) 2.241(17) 2.9118(12) 132.9(14) ?
C1 H31 O2 2_655 0.98 2.6 3.4644(16) 146.8 ?
C11 H3 O4 . 0.98 2.54 3.1010(16) 116.6 ?
C13 H7 O4 . 0.98 2.41 2.9378(15) 113.0 ?
C24 H29 O6 . 0.98 2.4 2.9916(15) 118.0 ?
C24 H28 O4 1_655 0.98 2.63 3.4890(15) 146.4 ?
C25 H34 O6 . 0.98 2.41 2.9836(13) 116.5 ?

####################################################################### 
# 
# 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_zhb_kxk4
_audit_block_doi                 10.5517/ccdc.csd.cc26s4gm
_database_code_depnum_ccdc_archive 'CCDC 2048990'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C16 H21 N O4'
_chemical_formula_sum            'C16 H21 N O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         291.34
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'y, -x, z+1/4'
'-x, -y, z+1/2'

_cell_length_a                   16.2391(4)
_cell_length_b                   16.2391(4)
_cell_length_c                   5.8098(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1532.09(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.7210
_cell_measurement_theta_max      72.3264
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             624

_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            13244
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_full        72.32
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       5

_refine_special_details          
;
;

_reflns_number_total             2367
_reflns_number_gt                2323
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0732
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_number_reflns         2367
_refine_ls_number_parameters     195
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0403P)²+0.2748P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 671 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(12)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.83512(7) 0.10069(7) 0.8566(2) 0.0208(3) Uani d . . . 1 . .
O O2 0.89416(8) 0.21442(8) 0.7115(3) 0.0267(3) Uani d . . . 1 . .
O O3 0.58207(8) 0.03669(8) 0.4219(3) 0.0224(3) Uani d . . . 1 . .
H H19 0.5375(16) 0.0460(5) 0.361(5) 0.034 Uiso calc U . R 1 . .
O O4 0.91851(8) 0.43782(7) -0.0187(2) 0.0217(3) Uani d . . . 1 . .
H H20 0.9580(16) 0.4263(9) -0.118(4) 0.033 Uiso calc U . R 1 . .
N N1 0.82465(9) 0.27955(9) 0.3421(3) 0.0193(3) Uani d . . . 1 . .
H H21 0.866022 0.278929 0.439924 0.023 Uiso calc U . R 1 . .
C C1 0.90161(12) 0.09809(12) 1.0203(4) 0.0252(4) Uani d . . . 1 . .
H H1 0.953827 0.090109 0.93869 0.038 Uiso calc U . R 1 . .
H H3 0.892828 0.052363 1.127564 0.038 Uiso calc U . R 1 . .
H H4 0.903448 0.150033 1.105995 0.038 Uiso calc U . R 1 . .
C C2 0.83835(10) 0.16349(10) 0.7021(3) 0.0182(4) Uani d . . . 1 . .
C C3 0.77112(10) 0.16170(10) 0.5390(3) 0.0161(3) Uani d . . . 1 . .
C C4 0.76740(10) 0.21927(10) 0.3650(3) 0.0160(4) Uani d . . . 1 . .
C C5 0.82427(10) 0.34498(10) 0.1718(3) 0.0170(4) Uani d . . . 1 . .
H H12 0.806919 0.320952 0.020942 0.02 Uiso calc U . R 1 . .
C C6 0.76530(10) 0.41467(10) 0.2316(3) 0.0175(4) Uani d . . . 1 . .
C C7 0.70717(11) 0.44042(11) 0.0717(4) 0.0225(4) Uani d . . . 1 . .
H H15 0.704241 0.414024 -0.074008 0.027 Uiso calc U . R 1 . .
C C8 0.65298(12) 0.50466(12) 0.1226(4) 0.0286(5) Uani d . . . 1 . .
H H16 0.613479 0.521653 0.011721 0.034 Uiso calc U . R 1 . .
C C9 0.65668(12) 0.54344(12) 0.3331(4) 0.0310(5) Uani d . . . 1 . .
H H2 0.619789 0.587081 0.368106 0.037 Uiso calc U . R 1 . .
C C10 0.69969(10) 0.21741(10) 0.1874(3) 0.0180(4) Uani d . . . 1 . .
H H6 0.723883 0.227596 0.033568 0.022 Uiso calc U . R 1 . .
H H5 0.660332 0.262486 0.219923 0.022 Uiso calc U . R 1 . .
C C11 0.65303(11) 0.13583(11) 0.1824(3) 0.0210(4) Uani d . . . 1 . .
H H7 0.602416 0.141772 0.088846 0.025 Uiso calc U . R 1 . .
H H8 0.687809 0.09276 0.110999 0.025 Uiso calc U . R 1 . .
C C12 0.63066(10) 0.11084(11) 0.4242(3) 0.0190(4) Uani d . . . 1 . .
H H9 0.598855 0.156111 0.49979 0.023 Uiso calc U . R 1 . .
C C13 0.70774(10) 0.09317(10) 0.5613(3) 0.0175(4) Uani d . . . 1 . .
H H10 0.732264 0.040838 0.507049 0.021 Uiso calc U . R 1 . .
H H11 0.692964 0.086283 0.725477 0.021 Uiso calc U . R 1 . .
C C14 0.76866(11) 0.45392(11) 0.4447(3) 0.0224(4) Uani d . . . 1 . .
H H13 0.807772 0.436743 0.556466 0.027 Uiso calc U . R 1 . .
C C15 0.71482(12) 0.51823(12) 0.4942(4) 0.0285(4) Uani d . . . 1 . .
H H14 0.717813 0.545127 0.639222 0.034 Uiso calc U . R 1 . .
C C16 0.91363(11) 0.37401(10) 0.1495(4) 0.0205(4) Uani d . . . 1 . .
H H18 0.933429 0.39483 0.299792 0.025 Uiso calc U . R 1 . .
H H17 0.949086 0.327277 0.103144 0.025 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.359(2) ?
O1 C1 . 1.440(2) ?
O2 C2 . 1.228(2) ?
O3 C12 . 1.440(2) ?
O3 H19 . 0.82(3) ?
O4 C16 . 1.427(2) ?
O4 H20 . 0.88(3) ?
N1 C4 . 1.357(2) ?
N1 C5 . 1.452(2) ?
N1 H21 . 0.88 ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C2 C3 . 1.446(2) ?
C3 C4 . 1.378(3) ?
C3 C13 . 1.521(2) ?
C4 C10 . 1.509(2) ?
C5 C6 . 1.523(2) ?
C5 C16 . 1.531(2) ?
C5 H12 . 1.0 ?
C6 C7 . 1.389(3) ?
C6 C14 . 1.394(3) ?
C7 C8 . 1.396(3) ?
C7 H15 . 0.95 ?
C8 C9 . 1.377(4) ?
C8 H16 . 0.95 ?
C9 C15 . 1.391(3) ?
C9 H2 . 0.95 ?
C10 C11 . 1.526(2) ?
C10 H6 . 0.99 ?
C10 H5 . 0.99 ?
C11 C12 . 1.507(3) ?
C11 H7 . 0.99 ?
C11 H8 . 0.99 ?
C12 C13 . 1.511(2) ?
C12 H9 . 1.0 ?
C13 H10 . 0.99 ?
C13 H11 . 0.99 ?
C14 C15 . 1.392(3) ?
C14 H13 . 0.95 ?
C15 H14 . 0.95 ?
C16 H18 . 0.99 ?
C16 H17 . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C1 . . 115.41(14) ?
C12 O3 H19 . . 109.5 ?
C16 O4 H20 . . 109.5 ?
C4 N1 C5 . . 126.30(15) ?
C4 N1 H21 . . 116.8 ?
C5 N1 H21 . . 116.8 ?
O1 C1 H1 . . 109.5 ?
O1 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
O1 C1 H4 . . 109.5 ?
H1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O2 C2 O1 . . 120.30(16) ?
O2 C2 C3 . . 126.85(17) ?
O1 C2 C3 . . 112.85(14) ?
C4 C3 C2 . . 120.01(15) ?
C4 C3 C13 . . 121.93(15) ?
C2 C3 C13 . . 118.02(15) ?
N1 C4 C3 . . 122.10(16) ?
N1 C4 C10 . . 116.54(15) ?
C3 C4 C10 . . 121.35(15) ?
N1 C5 C6 . . 113.03(14) ?
N1 C5 C16 . . 106.20(14) ?
C6 C5 C16 . . 112.74(14) ?
N1 C5 H12 . . 108.2 ?
C6 C5 H12 . . 108.2 ?
C16 C5 H12 . . 108.2 ?
C7 C6 C14 . . 118.90(17) ?
C7 C6 C5 . . 119.91(17) ?
C14 C6 C5 . . 121.19(16) ?
C6 C7 C8 . . 120.77(19) ?
C6 C7 H15 . . 119.6 ?
C8 C7 H15 . . 119.6 ?
C9 C8 C7 . . 120.15(19) ?
C9 C8 H16 . . 119.9 ?
C7 C8 H16 . . 119.9 ?
C8 C9 C15 . . 119.52(18) ?
C8 C9 H2 . . 120.2 ?
C15 C9 H2 . . 120.2 ?
C4 C10 C11 . . 113.09(15) ?
C4 C10 H6 . . 109.0 ?
C11 C10 H6 . . 109.0 ?
C4 C10 H5 . . 109.0 ?
C11 C10 H5 . . 109.0 ?
H6 C10 H5 . . 107.8 ?
C12 C11 C10 . . 109.62(16) ?
C12 C11 H7 . . 109.7 ?
C10 C11 H7 . . 109.7 ?
C12 C11 H8 . . 109.7 ?
C10 C11 H8 . . 109.7 ?
H7 C11 H8 . . 108.2 ?
O3 C12 C11 . . 110.41(15) ?
O3 C12 C13 . . 107.46(14) ?
C11 C12 C13 . . 110.05(14) ?
O3 C12 H9 . . 109.6 ?
C11 C12 H9 . . 109.6 ?
C13 C12 H9 . . 109.6 ?
C12 C13 C3 . . 112.13(14) ?
C12 C13 H10 . . 109.2 ?
C3 C13 H10 . . 109.2 ?
C12 C13 H11 . . 109.2 ?
C3 C13 H11 . . 109.2 ?
H10 C13 H11 . . 107.9 ?
C15 C14 C6 . . 120.14(18) ?
C15 C14 H13 . . 119.9 ?
C6 C14 H13 . . 119.9 ?
C9 C15 C14 . . 120.5(2) ?
C9 C15 H14 . . 119.7 ?
C14 C15 H14 . . 119.7 ?
O4 C16 C5 . . 109.53(14) ?
O4 C16 H18 . . 109.8 ?
C5 C16 H18 . . 109.8 ?
O4 C16 H17 . . 109.8 ?
C5 C16 H17 . . 109.8 ?
H18 C16 H17 . . 108.2 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 O1 C2 O2 . . . . -1.8(2) ?
C1 O1 C2 C3 . . . . 178.59(15) ?
O2 C2 C3 C4 . . . . 3.1(3) ?
O1 C2 C3 C4 . . . . -177.31(15) ?
O2 C2 C3 C13 . . . . -179.13(17) ?
O1 C2 C3 C13 . . . . 0.5(2) ?
C5 N1 C4 C3 . . . . -177.10(16) ?
C5 N1 C4 C10 . . . . 3.9(2) ?
C2 C3 C4 N1 . . . . -1.1(3) ?
C13 C3 C4 N1 . . . . -178.76(16) ?
C2 C3 C4 C10 . . . . 177.93(15) ?
C13 C3 C4 C10 . . . . 0.2(3) ?
C4 N1 C5 C6 . . . . 78.4(2) ?
C4 N1 C5 C16 . . . . -157.46(17) ?
N1 C5 C6 C7 . . . . -127.35(17) ?
C16 C5 C6 C7 . . . . 112.20(19) ?
N1 C5 C6 C14 . . . . 53.0(2) ?
C16 C5 C6 C14 . . . . -67.4(2) ?
C14 C6 C7 C8 . . . . 0.1(3) ?
C5 C6 C7 C8 . . . . -179.49(16) ?
C6 C7 C8 C9 . . . . 0.0(3) ?
C7 C8 C9 C15 . . . . 0.1(3) ?
N1 C4 C10 C11 . . . . 163.57(16) ?
C3 C4 C10 C11 . . . . -15.5(2) ?
C4 C10 C11 C12 . . . . 47.2(2) ?
C10 C11 C12 O3 . . . . 176.36(14) ?
C10 C11 C12 C13 . . . . -65.18(19) ?
O3 C12 C13 C3 . . . . 169.46(14) ?
C11 C12 C13 C3 . . . . 49.2(2) ?
C4 C3 C13 C12 . . . . -17.2(2) ?
C2 C3 C13 C12 . . . . 165.04(16) ?
C7 C6 C14 C15 . . . . -0.5(3) ?
C5 C6 C14 C15 . . . . 179.13(16) ?
C8 C9 C15 C14 . . . . -0.5(3) ?
C6 C14 C15 C9 . . . . 0.7(3) ?
N1 C5 C16 O4 . . . . 179.05(14) ?
C6 C5 C16 O4 . . . . -56.7(2) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H19 O4 3_565 0.82 1.88 2.6913(18) 172.6 ?
O4 H20 O3 3_664 0.88 1.77 2.6491(19) 171.9 ?
N1 H21 O2 . 0.88 1.95 2.645(2) 135.1 ?
C13 H10 O2 2_644 0.99 2.55 3.518(2) 166.4 ?

####################################################################### 
# 
# 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_zhb_kxk1
_audit_block_doi                 10.5517/ccdc.csd.cc26s4dk
_database_code_depnum_ccdc_archive 'CCDC 2048988'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H37 N O6'
_chemical_formula_sum            'C26 H37 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         459.56
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   14.5546(4)
_cell_length_b                   19.3096(6)
_cell_length_c                   8.6608(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4460(10)
_cell_angle_gamma                90
_cell_volume                     2426.74(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9807
_cell_measurement_theta_min      3.8105
_cell_measurement_theta_max      72.3826
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            10507
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_theta_min         3.81
_diffrn_reflns_theta_max         72.38
_diffrn_reflns_theta_full        72.38
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             3811
_reflns_number_gt                3784
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0882
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.829
_refine_ls_number_reflns         3811
_refine_ls_number_parameters     306
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.356
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1375 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.12(7)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.44548(8) 0.77806(6) 0.58090(13) 0.0144(2) Uani d . . . 1 . .
O O2 0.49023(9) 0.63271(6) 0.76342(14) 0.0183(3) Uani d . . . 1 . .
O O3 0.58057(9) 0.77322(6) 0.72996(15) 0.0184(3) Uani d . . . 1 . .
O O4 0.48786(10) 0.52823(6) 0.64662(15) 0.0219(3) Uani d . . . 1 . .
O O5 0.57517(8) 0.82563(6) 0.37876(13) 0.0148(2) Uani d . . . 1 . .
O O6 0.65587(9) 0.74088(6) 0.27127(16) 0.0201(3) Uani d . . . 1 . .
N N1 0.55257(10) 0.60931(7) 0.33622(17) 0.0156(3) Uani d . . . 1 . .
H H12 0.540641 0.585234 0.250747 0.019 Uiso calc U . R 1 . .
C C1 0.44619(13) 0.89068(9) 0.7172(2) 0.0199(4) Uani d . . . 1 . .
H H9 0.505219 0.881818 0.77618 0.03 Uiso calc U . R 1 . .
H H8 0.408737 0.921541 0.776595 0.03 Uiso calc U . R 1 . .
H H1 0.457321 0.912551 0.618257 0.03 Uiso calc U . R 1 . .
C C2 0.39533(11) 0.82247(9) 0.68696(19) 0.0158(3) Uani d . . . 1 . .
C C3 0.53184(11) 0.75722(8) 0.61688(19) 0.0135(3) Uani d . . . 1 . .
C C4 0.56559(11) 0.71151(7) 0.48640(18) 0.0126(3) Uani d . . . 1 . .
C C5 0.49171(11) 0.66212(8) 0.39694(18) 0.0129(3) Uani d . . . 1 . .
C C6 0.42321(11) 0.62867(8) 0.50805(19) 0.0149(3) Uani d . . . 1 . .
H H13 0.388157 0.667488 0.552388 0.018 Uiso calc U . R 1 . .
C C7 0.47119(12) 0.58960(8) 0.6437(2) 0.0156(3) Uani d . . . 1 . .
C C8 0.54551(14) 0.60495(10) 0.8954(2) 0.0241(4) Uani d . . . 1 . .
H H15 0.514735 0.56429 0.935309 0.036 Uiso calc U . R 1 . .
H H2 0.553018 0.64028 0.976692 0.036 Uiso calc U . R 1 . .
H H14 0.606174 0.591523 0.86364 0.036 Uiso calc U . R 1 . .
C C9 0.30377(12) 0.83502(9) 0.5926(2) 0.0199(4) Uani d . . . 1 . .
H H3 0.315211 0.858103 0.495184 0.03 Uiso calc U . R 1 . .
H H38 0.26437 0.864416 0.651929 0.03 Uiso calc U . R 1 . .
H H4 0.272993 0.790606 0.570266 0.03 Uiso calc U . R 1 . .
C C10 0.38187(12) 0.78241(8) 0.8342(2) 0.0173(3) Uani d . . . 1 . .
H H7 0.349056 0.739141 0.808059 0.026 Uiso calc U . R 1 . .
H H6 0.345762 0.810351 0.902002 0.026 Uiso calc U . R 1 . .
H H5 0.442081 0.771848 0.88751 0.026 Uiso calc U . R 1 . .
C C11 0.64220(11) 0.66069(8) 0.5348(2) 0.0149(3) Uani d . . . 1 . .
C C12 0.71690(13) 0.66550(9) 0.6433(2) 0.0184(3) Uani d . . . 1 . .
H H28 0.723991 0.704479 0.710056 0.022 Uiso calc U . R 1 . .
C C13 0.78186(13) 0.61186(10) 0.6528(2) 0.0227(4) Uani d . . . 1 . .
H H27 0.832597 0.613633 0.728636 0.027 Uiso calc U . R 1 . .
C C14 0.77218(13) 0.55592(9) 0.5513(2) 0.0242(4) Uani d . . . 1 . .
H H10 0.81749 0.520404 0.557307 0.029 Uiso calc U . R 1 . .
C C15 0.69748(13) 0.55094(8) 0.4411(2) 0.0214(4) Uani d . . . 1 . .
H H11 0.691429 0.512799 0.371799 0.026 Uiso calc U . R 1 . .
C C16 0.63187(12) 0.60369(8) 0.4358(2) 0.0168(3) Uani d . . . 1 . .
C C17 0.35277(12) 0.58256(8) 0.4171(2) 0.0175(3) Uani d . . . 1 . .
H H16 0.311626 0.560961 0.489136 0.021 Uiso calc U . R 1 . .
H H17 0.385223 0.545081 0.365348 0.021 Uiso calc U . R 1 . .
C C18 0.29520(12) 0.62508(9) 0.2952(2) 0.0181(4) Uani d . . . 1 . .
H H18 0.266718 0.664479 0.349283 0.022 Uiso calc U . R 1 . .
C C19 0.35999(12) 0.65527(9) 0.1819(2) 0.0184(3) Uani d . . . 1 . .
H H19 0.389029 0.617037 0.127138 0.022 Uiso calc U . R 1 . .
H H20 0.323998 0.683714 0.103705 0.022 Uiso calc U . R 1 . .
C C20 0.43498(11) 0.69989(8) 0.26510(19) 0.0156(3) Uani d . . . 1 . .
H H22 0.40588 0.741195 0.308295 0.019 Uiso calc U . R 1 . .
H H21 0.477237 0.716173 0.188537 0.019 Uiso calc U . R 1 . .
C C21 0.21807(13) 0.58272(9) 0.2137(2) 0.0233(4) Uani d . . . 1 . .
H H23 0.179763 0.612735 0.143839 0.035 Uiso calc U . R 1 . .
H H24 0.180165 0.562458 0.290784 0.035 Uiso calc U . R 1 . .
H H25 0.244494 0.545638 0.153837 0.035 Uiso calc U . R 1 . .
C C22 0.60512(11) 0.76070(8) 0.36478(19) 0.0137(3) Uani d . . . 1 . .
C C23 0.60130(12) 0.87952(8) 0.2679(2) 0.0164(3) Uani d . . . 1 . .
C C24 0.56146(14) 0.86209(10) 0.1058(2) 0.0258(4) Uani d . . . 1 . .
H H30 0.590967 0.820082 0.069792 0.039 Uiso calc U . R 1 . .
H H29 0.572675 0.900586 0.035979 0.039 Uiso calc U . R 1 . .
H H31 0.494974 0.854313 0.106799 0.039 Uiso calc U . R 1 . .
C C25 0.55431(13) 0.94381(8) 0.3281(2) 0.0214(4) Uani d . . . 1 . .
H H34 0.488219 0.934866 0.331453 0.032 Uiso calc U . R 1 . .
H H32 0.563372 0.98297 0.258866 0.032 Uiso calc U . R 1 . .
H H33 0.581203 0.954827 0.432402 0.032 Uiso calc U . R 1 . .
C C26 0.70572(12) 0.88824(9) 0.2761(2) 0.0212(4) Uani d . . . 1 . .
H H36 0.729356 0.894689 0.384233 0.032 Uiso calc U . R 1 . .
H H35 0.721233 0.928813 0.215337 0.032 Uiso calc U . R 1 . .
H H37 0.733671 0.846825 0.23412 0.032 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.334(2) ?
O1 C2 . 1.4886(18) ?
O2 C7 . 1.342(2) ?
O2 C8 . 1.449(2) ?
O3 C3 . 1.204(2) ?
O4 C7 . 1.209(2) ?
O5 C22 . 1.336(2) ?
O5 C23 . 1.4853(18) ?
O6 C22 . 1.200(2) ?
N1 C16 . 1.391(2) ?
N1 C5 . 1.474(2) ?
N1 H12 . 0.88 ?
C1 C2 . 1.523(2) ?
C1 H9 . 0.98 ?
C1 H8 . 0.98 ?
C1 H1 . 0.98 ?
C2 C10 . 1.517(2) ?
C2 C9 . 1.527(2) ?
C3 C4 . 1.544(2) ?
C4 C11 . 1.520(2) ?
C4 C22 . 1.561(2) ?
C4 C5 . 1.593(2) ?
C5 C20 . 1.540(2) ?
C5 C6 . 1.577(2) ?
C6 C7 . 1.520(2) ?
C6 C17 . 1.530(2) ?
C6 H13 . 1.0 ?
C8 H15 . 0.98 ?
C8 H2 . 0.98 ?
C8 H14 . 0.98 ?
C9 H3 . 0.98 ?
C9 H38 . 0.98 ?
C9 H4 . 0.98 ?
C10 H7 . 0.98 ?
C10 H6 . 0.98 ?
C10 H5 . 0.98 ?
C11 C12 . 1.384(3) ?
C11 C16 . 1.396(2) ?
C12 C13 . 1.400(3) ?
C12 H28 . 0.95 ?
C13 C14 . 1.393(3) ?
C13 H27 . 0.95 ?
C14 C15 . 1.393(3) ?
C14 H10 . 0.95 ?
C15 C16 . 1.395(2) ?
C15 H11 . 0.95 ?
C17 C18 . 1.534(2) ?
C17 H16 . 0.99 ?
C17 H17 . 0.99 ?
C18 C21 . 1.518(2) ?
C18 C19 . 1.528(2) ?
C18 H18 . 1.0 ?
C19 C20 . 1.527(2) ?
C19 H19 . 0.99 ?
C19 H20 . 0.99 ?
C20 H22 . 0.99 ?
C20 H21 . 0.99 ?
C21 H23 . 0.98 ?
C21 H24 . 0.98 ?
C21 H25 . 0.98 ?
C23 C24 . 1.515(2) ?
C23 C26 . 1.525(2) ?
C23 C25 . 1.528(2) ?
C24 H30 . 0.98 ?
C24 H29 . 0.98 ?
C24 H31 . 0.98 ?
C25 H34 . 0.98 ?
C25 H32 . 0.98 ?
C25 H33 . 0.98 ?
C26 H36 . 0.98 ?
C26 H35 . 0.98 ?
C26 H37 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.87(13) ?
C7 O2 C8 . . 116.68(13) ?
C22 O5 C23 . . 119.82(13) ?
C16 N1 C5 . . 109.00(13) ?
C16 N1 H12 . . 125.5 ?
C5 N1 H12 . . 125.5 ?
C2 C1 H9 . . 109.5 ?
C2 C1 H8 . . 109.5 ?
H9 C1 H8 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H9 C1 H1 . . 109.5 ?
H8 C1 H1 . . 109.5 ?
O1 C2 C10 . . 109.04(13) ?
O1 C2 C1 . . 110.44(12) ?
C10 C2 C1 . . 112.90(14) ?
O1 C2 C9 . . 102.15(13) ?
C10 C2 C9 . . 111.48(14) ?
C1 C2 C9 . . 110.30(14) ?
O3 C3 O1 . . 126.71(15) ?
O3 C3 C4 . . 122.77(15) ?
O1 C3 C4 . . 110.43(14) ?
C11 C4 C3 . . 115.83(13) ?
C11 C4 C22 . . 106.15(12) ?
C3 C4 C22 . . 107.51(12) ?
C11 C4 C5 . . 101.59(12) ?
C3 C4 C5 . . 117.21(13) ?
C22 C4 C5 . . 107.83(12) ?
N1 C5 C20 . . 111.44(13) ?
N1 C5 C6 . . 111.11(12) ?
C20 C5 C6 . . 108.58(13) ?
N1 C5 C4 . . 100.72(12) ?
C20 C5 C4 . . 112.35(12) ?
C6 C5 C4 . . 112.54(12) ?
C7 C6 C17 . . 111.03(13) ?
C7 C6 C5 . . 113.63(13) ?
C17 C6 C5 . . 110.75(13) ?
C7 C6 H13 . . 107.0 ?
C17 C6 H13 . . 107.0 ?
C5 C6 H13 . . 107.0 ?
O4 C7 O2 . . 124.25(16) ?
O4 C7 C6 . . 125.57(16) ?
O2 C7 C6 . . 110.14(14) ?
O2 C8 H15 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H15 C8 H2 . . 109.5 ?
O2 C8 H14 . . 109.5 ?
H15 C8 H14 . . 109.5 ?
H2 C8 H14 . . 109.5 ?
C2 C9 H3 . . 109.5 ?
C2 C9 H38 . . 109.5 ?
H3 C9 H38 . . 109.5 ?
C2 C9 H4 . . 109.5 ?
H3 C9 H4 . . 109.5 ?
H38 C9 H4 . . 109.5 ?
C2 C10 H7 . . 109.5 ?
C2 C10 H6 . . 109.5 ?
H7 C10 H6 . . 109.5 ?
C2 C10 H5 . . 109.5 ?
H7 C10 H5 . . 109.5 ?
H6 C10 H5 . . 109.5 ?
C12 C11 C16 . . 120.75(15) ?
C12 C11 C4 . . 131.68(15) ?
C16 C11 C4 . . 107.34(14) ?
C11 C12 C13 . . 118.80(17) ?
C11 C12 H28 . . 120.6 ?
C13 C12 H28 . . 120.6 ?
C14 C13 C12 . . 120.10(18) ?
C14 C13 H27 . . 120.0 ?
C12 C13 H27 . . 120.0 ?
C15 C14 C13 . . 121.41(16) ?
C15 C14 H10 . . 119.3 ?
C13 C14 H10 . . 119.3 ?
C14 C15 C16 . . 117.92(17) ?
C14 C15 H11 . . 121.0 ?
C16 C15 H11 . . 121.0 ?
N1 C16 C15 . . 127.65(17) ?
N1 C16 C11 . . 111.34(14) ?
C15 C16 C11 . . 120.98(17) ?
C6 C17 C18 . . 110.57(14) ?
C6 C17 H16 . . 109.5 ?
C18 C17 H16 . . 109.5 ?
C6 C17 H17 . . 109.5 ?
C18 C17 H17 . . 109.5 ?
H16 C17 H17 . . 108.1 ?
C21 C18 C19 . . 112.20(15) ?
C21 C18 C17 . . 112.11(14) ?
C19 C18 C17 . . 108.33(13) ?
C21 C18 H18 . . 108.0 ?
C19 C18 H18 . . 108.0 ?
C17 C18 H18 . . 108.0 ?
C20 C19 C18 . . 111.51(14) ?
C20 C19 H19 . . 109.3 ?
C18 C19 H19 . . 109.3 ?
C20 C19 H20 . . 109.3 ?
C18 C19 H20 . . 109.3 ?
H19 C19 H20 . . 108.0 ?
C19 C20 C5 . . 113.91(13) ?
C19 C20 H22 . . 108.8 ?
C5 C20 H22 . . 108.8 ?
C19 C20 H21 . . 108.8 ?
C5 C20 H21 . . 108.8 ?
H22 C20 H21 . . 107.7 ?
C18 C21 H23 . . 109.5 ?
C18 C21 H24 . . 109.5 ?
H23 C21 H24 . . 109.5 ?
C18 C21 H25 . . 109.5 ?
H23 C21 H25 . . 109.5 ?
H24 C21 H25 . . 109.5 ?
O6 C22 O5 . . 125.63(15) ?
O6 C22 C4 . . 122.66(14) ?
O5 C22 C4 . . 111.71(13) ?
O5 C23 C24 . . 110.15(13) ?
O5 C23 C26 . . 110.57(13) ?
C24 C23 C26 . . 112.11(15) ?
O5 C23 C25 . . 101.83(13) ?
C24 C23 C25 . . 110.32(15) ?
C26 C23 C25 . . 111.41(14) ?
C23 C24 H30 . . 109.5 ?
C23 C24 H29 . . 109.5 ?
H30 C24 H29 . . 109.5 ?
C23 C24 H31 . . 109.5 ?
H30 C24 H31 . . 109.5 ?
H29 C24 H31 . . 109.5 ?
C23 C25 H34 . . 109.5 ?
C23 C25 H32 . . 109.5 ?
H34 C25 H32 . . 109.5 ?
C23 C25 H33 . . 109.5 ?
H34 C25 H33 . . 109.5 ?
H32 C25 H33 . . 109.5 ?
C23 C26 H36 . . 109.5 ?
C23 C26 H35 . . 109.5 ?
H36 C26 H35 . . 109.5 ?
C23 C26 H37 . . 109.5 ?
H36 C26 H37 . . 109.5 ?
H35 C26 H37 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C10 . . . . -64.80(18) ?
C3 O1 C2 C1 . . . . 59.81(19) ?
C3 O1 C2 C9 . . . . 177.12(13) ?
C2 O1 C3 O3 . . . . -3.9(2) ?
C2 O1 C3 C4 . . . . 179.51(12) ?
O3 C3 C4 C11 . . . . 28.1(2) ?
O1 C3 C4 C11 . . . . -155.15(13) ?
O3 C3 C4 C22 . . . . -90.37(18) ?
O1 C3 C4 C22 . . . . 86.38(15) ?
O3 C3 C4 C5 . . . . 148.08(15) ?
O1 C3 C4 C5 . . . . -35.18(18) ?
C16 N1 C5 C20 . . . . 148.39(13) ?
C16 N1 C5 C6 . . . . -90.38(15) ?
C16 N1 C5 C4 . . . . 29.05(16) ?
C11 C4 C5 N1 . . . . -29.95(14) ?
C3 C4 C5 N1 . . . . -157.21(13) ?
C22 C4 C5 N1 . . . . 81.40(14) ?
C11 C4 C5 C20 . . . . -148.64(13) ?
C3 C4 C5 C20 . . . . 84.10(17) ?
C22 C4 C5 C20 . . . . -37.28(17) ?
C11 C4 C5 C6 . . . . 88.43(14) ?
C3 C4 C5 C6 . . . . -38.82(17) ?
C22 C4 C5 C6 . . . . -160.21(12) ?
N1 C5 C6 C7 . . . . 57.06(18) ?
C20 C5 C6 C7 . . . . 179.96(13) ?
C4 C5 C6 C7 . . . . -55.03(17) ?
N1 C5 C6 C17 . . . . -68.71(17) ?
C20 C5 C6 C17 . . . . 54.19(16) ?
C4 C5 C6 C17 . . . . 179.20(13) ?
C8 O2 C7 O4 . . . . 8.8(2) ?
C8 O2 C7 C6 . . . . -173.09(14) ?
C17 C6 C7 O4 . . . . 32.1(2) ?
C5 C6 C7 O4 . . . . -93.5(2) ?
C17 C6 C7 O2 . . . . -145.92(14) ?
C5 C6 C7 O2 . . . . 88.46(16) ?
C3 C4 C11 C12 . . . . -35.5(2) ?
C22 C4 C11 C12 . . . . 83.7(2) ?
C5 C4 C11 C12 . . . . -163.67(18) ?
C3 C4 C11 C16 . . . . 150.13(14) ?
C22 C4 C11 C16 . . . . -90.65(15) ?
C5 C4 C11 C16 . . . . 21.98(16) ?
C16 C11 C12 C13 . . . . -0.4(3) ?
C4 C11 C12 C13 . . . . -174.11(16) ?
C11 C12 C13 C14 . . . . 1.9(3) ?
C12 C13 C14 C15 . . . . -1.5(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C5 N1 C16 C15 . . . . 165.11(16) ?
C5 N1 C16 C11 . . . . -16.64(18) ?
C14 C15 C16 N1 . . . . 179.96(16) ?
C14 C15 C16 C11 . . . . 1.9(2) ?
C12 C11 C16 N1 . . . . -179.89(16) ?
C4 C11 C16 N1 . . . . -4.80(18) ?
C12 C11 C16 C15 . . . . -1.5(3) ?
C4 C11 C16 C15 . . . . 173.59(15) ?
C7 C6 C17 C18 . . . . 171.91(13) ?
C5 C6 C17 C18 . . . . -60.87(17) ?
C6 C17 C18 C21 . . . . -174.16(14) ?
C6 C17 C18 C19 . . . . 61.49(17) ?
C21 C18 C19 C20 . . . . 177.88(14) ?
C17 C18 C19 C20 . . . . -57.83(17) ?
C18 C19 C20 C5 . . . . 55.38(18) ?
N1 C5 C20 C19 . . . . 70.83(17) ?
C6 C5 C20 C19 . . . . -51.86(17) ?
C4 C5 C20 C19 . . . . -176.99(13) ?
C23 O5 C22 O6 . . . . 2.9(2) ?
C23 O5 C22 C4 . . . . -176.83(13) ?
C11 C4 C22 O6 . . . . 36.9(2) ?
C3 C4 C22 O6 . . . . 161.44(16) ?
C5 C4 C22 O6 . . . . -71.32(19) ?
C11 C4 C22 O5 . . . . -143.32(14) ?
C3 C4 C22 O5 . . . . -18.79(19) ?
C5 C4 C22 O5 . . . . 108.45(14) ?
C22 O5 C23 C24 . . . . 63.79(18) ?
C22 O5 C23 C26 . . . . -60.68(19) ?
C22 O5 C23 C25 . . . . -179.17(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H12 O4 2_564 0.88 2.47 3.2246(19) 144.3 ?
C1 H9 O3 . 0.98 2.41 2.991(2) 117.2 ?
C6 H13 O1 . 1.00 2.30 2.9653(19) 123.1 ?
C8 H15 O4 2_565 0.98 2.61 3.512(2) 153.3 ?
C9 H4 O6 4_465 0.98 2.60 3.113(2) 112.7 ?
C10 H5 O3 . 0.98 2.52 3.101(2) 117.8 ?
C20 H22 O1 . 0.99 2.49 3.117(2) 120.9 ?
C24 H30 O6 . 0.98 2.45 3.019(2) 116.3 ?
C26 H37 O6 . 0.98 2.37 2.936(2) 115.9 ?

####################################################################### 
# 
# 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_zhb_kxk2
_audit_block_doi                 10.5517/ccdc.csd.cc26s4fl
_database_code_depnum_ccdc_archive 'CCDC 2048989'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H37 N O7'
_chemical_formula_sum            'C26 H37 N O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         475.56
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   15.3793(4)
_cell_length_b                   19.2972(5)
_cell_length_c                   8.5773(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.0460(10)
_cell_angle_gamma                90
_cell_volume                     2513.89(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      5.2218
_cell_measurement_theta_max      72.3280
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024

_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            14331
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_theta_min         7.42
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_full        72.32
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10

_refine_special_details          
;
;

_reflns_number_total             4740
_reflns_number_gt                4734
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0941
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_restrained_S_all      0.911
_refine_ls_number_reflns         4740
_refine_ls_number_parameters     315
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2247 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(3)

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'
O O 0.0492 0.0322 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.44315(8) 0.76228(6) 0.56592(13) 0.0155(3) Uani d . . . 1 . .
N N1 0.57353(10) 0.60849(7) 0.32966(16) 0.0150(3) Uani d . . . 1 . .
H H20 0.565605 0.582685 0.244006 0.018 Uiso calc U . R 1 . .
O O2 0.51687(8) 0.62566(7) 0.74928(14) 0.0177(3) Uani d . . . 1 . .
O O3 0.56009(8) 0.82868(6) 0.38286(14) 0.0164(3) Uani d . . . 1 . .
O O4 0.64015(10) 0.75310(7) 0.26321(17) 0.0232(3) Uani d . . . 1 . .
O O7 0.53119(8) 0.52224(6) 0.63593(13) 0.0186(3) Uani d . . . 1 . .
O O8 0.57430(9) 0.77024(6) 0.72766(14) 0.0181(3) Uani d . . . 1 . .
C C1 0.42500(14) 0.87268(10) 0.7023(2) 0.0229(4) Uani d . . . 1 . .
H H32 0.483983 0.871538 0.765178 0.034 Uiso calc U . R 1 . .
H H31 0.385221 0.898733 0.759344 0.034 Uiso calc U . R 1 . .
H H1 0.42775 0.895226 0.600812 0.034 Uiso calc U . R 1 . .
C C2 0.39087(11) 0.79894(9) 0.67367(19) 0.0171(3) Uani d . . . 1 . .
C C3 0.52949(12) 0.75105(8) 0.6082(2) 0.0150(3) Uani d . . . 1 . .
C C4 0.56756(11) 0.71201(8) 0.47716(18) 0.0129(3) Uani d . . . 1 . .
C C5 0.50687(11) 0.65445(8) 0.38068(19) 0.0133(3) Uani d . . . 1 . .
O O5 0.27400(9) 0.63590(7) 0.28618(16) 0.0238(3) Uani d . . . 1 . .
C C6 0.44850(11) 0.61346(8) 0.48502(18) 0.0140(3) Uani d . . . 1 . .
H H28 0.406466 0.646901 0.522066 0.017 Uiso calc U . R 1 . .
C C7 0.50361(11) 0.58087(9) 0.63002(18) 0.0149(3) Uani d . . . 1 . .
C C8 0.58104(13) 0.60591(10) 0.8851(2) 0.0213(4) Uani d . . . 1 . .
H H30 0.561063 0.563827 0.932726 0.032 Uiso calc U . R 1 . .
H H2 0.587324 0.643501 0.962893 0.032 Uiso calc U . R 1 . .
H H29 0.637986 0.597107 0.851202 0.032 Uiso calc U . R 1 . .
C C9 0.29860(13) 0.79885(11) 0.5800(2) 0.0260(4) Uani d . . . 1 . .
H H34 0.297687 0.826479 0.483915 0.039 Uiso calc U . R 1 . .
H H33 0.257568 0.818865 0.644276 0.039 Uiso calc U . R 1 . .
H H3 0.280927 0.751155 0.551388 0.039 Uiso calc U . R 1 . .
C C10 0.39409(14) 0.75774(10) 0.8260(2) 0.0235(4) Uani d . . . 1 . .
H H6 0.375295 0.709964 0.800814 0.035 Uiso calc U . R 1 . .
H H5 0.354645 0.779045 0.891528 0.035 Uiso calc U . R 1 . .
H H4 0.454404 0.757696 0.883587 0.035 Uiso calc U . R 1 . .
C C11 0.59371(11) 0.76648(8) 0.35975(19) 0.0145(3) Uani d . . . 1 . .
C C12 0.58263(12) 0.88872(9) 0.2894(2) 0.0183(4) Uani d . . . 1 . .
C C13 0.68166(13) 0.90064(10) 0.3204(3) 0.0282(4) Uani d . . . 1 . .
H H7 0.701759 0.90383 0.434351 0.042 Uiso calc U . R 1 . .
H H8 0.695549 0.943871 0.269582 0.042 Uiso calc U . R 1 . .
H H9 0.711447 0.861901 0.277026 0.042 Uiso calc U . R 1 . .
C C14 0.53464(14) 0.94796(10) 0.3569(2) 0.0259(4) Uani d . . . 1 . .
H H12 0.471005 0.939821 0.334346 0.039 Uiso calc U . R 1 . .
H H10 0.548633 0.991705 0.308368 0.039 Uiso calc U . R 1 . .
H H11 0.553417 0.950451 0.47135 0.039 Uiso calc U . R 1 . .
C C15 0.54591(13) 0.87732(11) 0.1164(2) 0.0238(4) Uani d . . . 1 . .
H H15 0.575996 0.83797 0.076075 0.036 Uiso calc U . R 1 . .
H H14 0.555361 0.919051 0.0561 0.036 Uiso calc U . R 1 . .
H H13 0.4827 0.867587 0.10527 0.036 Uiso calc U . R 1 . .
C C16 0.65048(11) 0.61216(8) 0.43715(19) 0.0141(3) Uani d . . . 1 . .
C C17 0.65169(11) 0.67087(8) 0.53286(19) 0.0134(3) Uani d . . . 1 . .
C C18 0.72505(12) 0.68682(9) 0.64296(19) 0.0169(3) Uani d . . . 1 . .
H H16 0.726692 0.727679 0.705126 0.02 Uiso calc U . R 1 . .
C C19 0.79654(12) 0.64114(10) 0.6600(2) 0.0200(3) Uani d . . . 1 . .
H H17 0.847133 0.650664 0.735789 0.024 Uiso calc U . R 1 . .
C C20 0.79421(13) 0.58167(10) 0.5668(2) 0.0212(4) Uani d . . . 1 . .
H H18 0.843094 0.550957 0.581108 0.025 Uiso calc U . R 1 . .
C C21 0.72166(12) 0.56648(9) 0.4531(2) 0.0188(3) Uani d . . . 1 . .
H H19 0.720667 0.526379 0.388623 0.023 Uiso calc U . R 1 . .
C C22 0.39456(11) 0.55693(8) 0.38727(19) 0.0170(3) Uani d . . . 1 . .
H H26 0.435062 0.522565 0.351784 0.02 Uiso calc U . R 1 . .
H H27 0.357429 0.532584 0.454258 0.02 Uiso calc U . R 1 . .
C C23 0.33580(12) 0.58768(9) 0.2432(2) 0.0191(4) Uani d . . . 1 . .
H H21 0.303755 0.54947 0.179485 0.023 Uiso calc U . R 1 . .
C C25 0.39077(12) 0.62761(10) 0.14168(19) 0.0200(4) Uani d . . . 1 . .
H H25 0.351544 0.649237 0.05234 0.024 Uiso calc U . R 1 . .
H H22 0.430547 0.595208 0.097682 0.024 Uiso calc U . R 1 . .
C C26 0.44560(12) 0.68404(9) 0.23742(19) 0.0165(3) Uani d . . . 1 . .
H H24 0.40547 0.718329 0.274298 0.02 Uiso calc U . R 1 . .
H H23 0.481388 0.708466 0.168223 0.02 Uiso calc U . R 1 . .
C C24 0.20412(16) 0.60551(13) 0.3504(3) 0.0378(5) Uani d . . . 1 . .
H H35 0.166281 0.642 0.382484 0.057 Uiso calc U . R 1 . .
H H36 0.227955 0.577501 0.442622 0.057 Uiso calc U . R 1 . .
H H37 0.169573 0.5759 0.270885 0.057 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.338(2) ?
O1 C2 . 1.4949(18) ?
N1 C16 . 1.383(2) ?
N1 C5 . 1.473(2) ?
N1 H20 . 0.88 ?
O2 C7 . 1.330(2) ?
O2 C8 . 1.454(2) ?
O3 C11 . 1.334(2) ?
O3 C12 . 1.4805(19) ?
O4 C11 . 1.203(2) ?
O7 C7 . 1.206(2) ?
O8 C3 . 1.200(2) ?
C1 C2 . 1.523(3) ?
C1 H32 . 0.98 ?
C1 H31 . 0.98 ?
C1 H1 . 0.98 ?
C2 C9 . 1.517(3) ?
C2 C10 . 1.524(2) ?
C3 C4 . 1.543(2) ?
C4 C17 . 1.529(2) ?
C4 C11 . 1.552(2) ?
C4 C5 . 1.596(2) ?
C5 C26 . 1.536(2) ?
C5 C6 . 1.576(2) ?
O5 C24 . 1.410(3) ?
O5 C23 . 1.420(2) ?
C6 C7 . 1.526(2) ?
C6 C22 . 1.537(2) ?
C6 H28 . 1.0 ?
C8 H30 . 0.98 ?
C8 H2 . 0.98 ?
C8 H29 . 0.98 ?
C9 H34 . 0.98 ?
C9 H33 . 0.98 ?
C9 H3 . 0.98 ?
C10 H6 . 0.98 ?
C10 H5 . 0.98 ?
C10 H4 . 0.98 ?
C12 C15 . 1.519(3) ?
C12 C13 . 1.522(3) ?
C12 C14 . 1.523(2) ?
C13 H7 . 0.98 ?
C13 H8 . 0.98 ?
C13 H9 . 0.98 ?
C14 H12 . 0.98 ?
C14 H10 . 0.98 ?
C14 H11 . 0.98 ?
C15 H15 . 0.98 ?
C15 H14 . 0.98 ?
C15 H13 . 0.98 ?
C16 C21 . 1.395(2) ?
C16 C17 . 1.397(2) ?
C17 C18 . 1.387(2) ?
C18 C19 . 1.399(3) ?
C18 H16 . 0.95 ?
C19 C20 . 1.396(3) ?
C19 H17 . 0.95 ?
C20 C21 . 1.392(3) ?
C20 H18 . 0.95 ?
C21 H19 . 0.95 ?
C22 C23 . 1.531(2) ?
C22 H26 . 0.99 ?
C22 H27 . 0.99 ?
C23 C25 . 1.516(2) ?
C23 H21 . 1.0 ?
C25 C26 . 1.534(2) ?
C25 H25 . 0.99 ?
C25 H22 . 0.99 ?
C26 H24 . 0.99 ?
C26 H23 . 0.99 ?
C24 H35 . 0.98 ?
C24 H36 . 0.98 ?
C24 H37 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.09(13) ?
C16 N1 C5 . . 109.49(13) ?
C16 N1 H20 . . 125.3 ?
C5 N1 H20 . . 125.3 ?
C7 O2 C8 . . 116.64(14) ?
C11 O3 C12 . . 119.64(13) ?
C2 C1 H32 . . 109.5 ?
C2 C1 H31 . . 109.5 ?
H32 C1 H31 . . 109.5 ?
C2 C1 H1 . . 109.5 ?
H32 C1 H1 . . 109.5 ?
H31 C1 H1 . . 109.5 ?
O1 C2 C9 . . 102.80(13) ?
O1 C2 C1 . . 109.67(13) ?
C9 C2 C1 . . 110.88(16) ?
O1 C2 C10 . . 109.57(13) ?
C9 C2 C10 . . 110.80(15) ?
C1 C2 C10 . . 112.67(15) ?
O8 C3 O1 . . 126.43(16) ?
O8 C3 C4 . . 122.68(16) ?
O1 C3 C4 . . 110.82(15) ?
C17 C4 C3 . . 115.16(14) ?
C17 C4 C11 . . 105.16(13) ?
C3 C4 C11 . . 108.00(13) ?
C17 C4 C5 . . 101.40(13) ?
C3 C4 C5 . . 117.36(14) ?
C11 C4 C5 . . 108.97(12) ?
N1 C5 C26 . . 110.74(13) ?
N1 C5 C6 . . 110.58(13) ?
C26 C5 C6 . . 107.95(13) ?
N1 C5 C4 . . 101.27(12) ?
C26 C5 C4 . . 113.03(13) ?
C6 C5 C4 . . 113.19(12) ?
C24 O5 C23 . . 114.29(15) ?
C7 C6 C22 . . 109.57(13) ?
C7 C6 C5 . . 112.13(13) ?
C22 C6 C5 . . 110.68(13) ?
C7 C6 H28 . . 108.1 ?
C22 C6 H28 . . 108.1 ?
C5 C6 H28 . . 108.1 ?
O7 C7 O2 . . 124.51(15) ?
O7 C7 C6 . . 124.55(15) ?
O2 C7 C6 . . 110.93(14) ?
O2 C8 H30 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H30 C8 H2 . . 109.5 ?
O2 C8 H29 . . 109.5 ?
H30 C8 H29 . . 109.5 ?
H2 C8 H29 . . 109.5 ?
C2 C9 H34 . . 109.5 ?
C2 C9 H33 . . 109.5 ?
H34 C9 H33 . . 109.5 ?
C2 C9 H3 . . 109.5 ?
H34 C9 H3 . . 109.5 ?
H33 C9 H3 . . 109.5 ?
C2 C10 H6 . . 109.5 ?
C2 C10 H5 . . 109.5 ?
H6 C10 H5 . . 109.5 ?
C2 C10 H4 . . 109.5 ?
H6 C10 H4 . . 109.5 ?
H5 C10 H4 . . 109.5 ?
O4 C11 O3 . . 125.52(15) ?
O4 C11 C4 . . 122.94(15) ?
O3 C11 C4 . . 111.52(14) ?
O3 C12 C15 . . 109.44(14) ?
O3 C12 C13 . . 109.70(15) ?
C15 C12 C13 . . 113.59(16) ?
O3 C12 C14 . . 102.30(14) ?
C15 C12 C14 . . 110.61(16) ?
C13 C12 C14 . . 110.60(16) ?
C12 C13 H7 . . 109.5 ?
C12 C13 H8 . . 109.5 ?
H7 C13 H8 . . 109.5 ?
C12 C13 H9 . . 109.5 ?
H7 C13 H9 . . 109.5 ?
H8 C13 H9 . . 109.5 ?
C12 C14 H12 . . 109.5 ?
C12 C14 H10 . . 109.5 ?
H12 C14 H10 . . 109.5 ?
C12 C14 H11 . . 109.5 ?
H12 C14 H11 . . 109.5 ?
H10 C14 H11 . . 109.5 ?
C12 C15 H15 . . 109.5 ?
C12 C15 H14 . . 109.5 ?
H15 C15 H14 . . 109.5 ?
C12 C15 H13 . . 109.5 ?
H15 C15 H13 . . 109.5 ?
H14 C15 H13 . . 109.5 ?
N1 C16 C21 . . 127.52(16) ?
N1 C16 C17 . . 111.36(15) ?
C21 C16 C17 . . 121.11(16) ?
C18 C17 C16 . . 120.93(15) ?
C18 C17 C4 . . 130.93(15) ?
C16 C17 C4 . . 107.75(13) ?
C17 C18 C19 . . 118.24(16) ?
C17 C18 H16 . . 120.9 ?
C19 C18 H16 . . 120.9 ?
C20 C19 C18 . . 120.60(17) ?
C20 C19 H17 . . 119.7 ?
C18 C19 H17 . . 119.7 ?
C21 C20 C19 . . 121.31(17) ?
C21 C20 H18 . . 119.3 ?
C19 C20 H18 . . 119.3 ?
C20 C21 C16 . . 117.76(16) ?
C20 C21 H19 . . 121.1 ?
C16 C21 H19 . . 121.1 ?
C23 C22 C6 . . 111.39(14) ?
C23 C22 H26 . . 109.3 ?
C6 C22 H26 . . 109.3 ?
C23 C22 H27 . . 109.3 ?
C6 C22 H27 . . 109.3 ?
H26 C22 H27 . . 108.0 ?
O5 C23 C25 . . 105.82(14) ?
O5 C23 C22 . . 112.23(14) ?
C25 C23 C22 . . 110.41(14) ?
O5 C23 H21 . . 109.4 ?
C25 C23 H21 . . 109.4 ?
C22 C23 H21 . . 109.4 ?
C23 C25 C26 . . 111.27(14) ?
C23 C25 H25 . . 109.4 ?
C26 C25 H25 . . 109.4 ?
C23 C25 H22 . . 109.4 ?
C26 C25 H22 . . 109.4 ?
H25 C25 H22 . . 108.0 ?
C25 C26 C5 . . 112.38(14) ?
C25 C26 H24 . . 109.1 ?
C5 C26 H24 . . 109.1 ?
C25 C26 H23 . . 109.1 ?
C5 C26 H23 . . 109.1 ?
H24 C26 H23 . . 107.9 ?
O5 C24 H35 . . 109.5 ?
O5 C24 H36 . . 109.5 ?
H35 C24 H36 . . 109.5 ?
O5 C24 H37 . . 109.5 ?
H35 C24 H37 . . 109.5 ?
H36 C24 H37 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C9 . . . . -179.17(14) ?
C3 O1 C2 C1 . . . . 62.84(19) ?
C3 O1 C2 C10 . . . . -61.32(19) ?
C2 O1 C3 O8 . . . . -3.2(2) ?
C2 O1 C3 C4 . . . . 179.62(13) ?
O8 C3 C4 C17 . . . . 26.8(2) ?
O1 C3 C4 C17 . . . . -155.96(13) ?
O8 C3 C4 C11 . . . . -90.38(19) ?
O1 C3 C4 C11 . . . . 86.89(16) ?
O8 C3 C4 C5 . . . . 146.04(16) ?
O1 C3 C4 C5 . . . . -36.68(19) ?
C16 N1 C5 C26 . . . . 148.18(14) ?
C16 N1 C5 C6 . . . . -92.20(15) ?
C16 N1 C5 C4 . . . . 28.04(15) ?
C17 C4 C5 N1 . . . . -27.52(14) ?
C3 C4 C5 N1 . . . . -153.86(13) ?
C11 C4 C5 N1 . . . . 83.06(15) ?
C17 C4 C5 C26 . . . . -146.01(13) ?
C3 C4 C5 C26 . . . . 87.64(17) ?
C11 C4 C5 C26 . . . . -35.44(18) ?
C17 C4 C5 C6 . . . . 90.86(14) ?
C3 C4 C5 C6 . . . . -35.48(19) ?
C11 C4 C5 C6 . . . . -158.56(13) ?
N1 C5 C6 C7 . . . . 57.84(17) ?
C26 C5 C6 C7 . . . . 179.13(13) ?
C4 C5 C6 C7 . . . . -54.99(17) ?
N1 C5 C6 C22 . . . . -64.84(17) ?
C26 C5 C6 C22 . . . . 56.44(16) ?
C4 C5 C6 C22 . . . . -177.67(14) ?
C8 O2 C7 O7 . . . . 10.9(2) ?
C8 O2 C7 C6 . . . . -169.39(14) ?
C22 C6 C7 O7 . . . . 29.3(2) ?
C5 C6 C7 O7 . . . . -93.98(19) ?
C22 C6 C7 O2 . . . . -150.42(14) ?
C5 C6 C7 O2 . . . . 86.27(16) ?
C12 O3 C11 O4 . . . . -2.7(3) ?
C12 O3 C11 C4 . . . . 175.89(13) ?
C17 C4 C11 O4 . . . . 41.9(2) ?
C3 C4 C11 O4 . . . . 165.34(17) ?
C5 C4 C11 O4 . . . . -66.2(2) ?
C17 C4 C11 O3 . . . . -136.70(14) ?
C3 C4 C11 O3 . . . . -13.3(2) ?
C5 C4 C11 O3 . . . . 115.25(15) ?
C11 O3 C12 C15 . . . . 65.0(2) ?
C11 O3 C12 C13 . . . . -60.3(2) ?
C11 O3 C12 C14 . . . . -177.72(15) ?
C5 N1 C16 C21 . . . . 164.31(16) ?
C5 N1 C16 C17 . . . . -17.26(18) ?
N1 C16 C17 C18 . . . . -176.25(14) ?
C21 C16 C17 C18 . . . . 2.3(2) ?
N1 C16 C17 C4 . . . . -2.62(18) ?
C21 C16 C17 C4 . . . . 175.92(15) ?
C3 C4 C17 C18 . . . . -40.3(2) ?
C11 C4 C17 C18 . . . . 78.5(2) ?
C5 C4 C17 C18 . . . . -168.07(16) ?
C3 C4 C17 C16 . . . . 146.95(14) ?
C11 C4 C17 C16 . . . . -94.30(15) ?
C5 C4 C17 C16 . . . . 19.17(15) ?
C16 C17 C18 C19 . . . . -2.5(2) ?
C4 C17 C18 C19 . . . . -174.41(16) ?
C17 C18 C19 C20 . . . . 0.9(3) ?
C18 C19 C20 C21 . . . . 0.8(3) ?
C19 C20 C21 C16 . . . . -1.0(3) ?
N1 C16 C21 C20 . . . . 177.79(16) ?
C17 C16 C21 C20 . . . . -0.5(2) ?
C7 C6 C22 C23 . . . . 178.10(14) ?
C5 C6 C22 C23 . . . . -57.73(18) ?
C24 O5 C23 C25 . . . . 166.24(18) ?
C24 O5 C23 C22 . . . . -73.3(2) ?
C6 C22 C23 O5 . . . . -60.91(19) ?
C6 C22 C23 C25 . . . . 56.9(2) ?
O5 C23 C25 C26 . . . . 65.67(18) ?
C22 C23 C25 C26 . . . . -56.0(2) ?
C23 C25 C26 C5 . . . . 57.8(2) ?
N1 C5 C26 C25 . . . . 64.55(18) ?
C6 C5 C26 C25 . . . . -56.63(18) ?
C4 C5 C26 C25 . . . . 177.39(14) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H20 O7 2_564 0.88 2.26 3.0347(17) 147.6 ?
C1 H32 O8 . 0.98 2.45 3.012(2) 116.2 ?
C6 H28 O1 . 1.00 2.31 2.959(2) 121.3 ?
C8 H30 O7 2_565 0.98 2.50 3.443(2) 160.8 ?
C9 H33 O4 4_465 0.98 2.61 3.258(2) 123.8 ?
C10 H4 O8 . 0.98 2.45 3.031(2) 117.3 ?
C13 H9 O4 . 0.98 2.36 2.942(2) 117.1 ?
C15 H15 O4 . 0.98 2.39 2.976(2) 117.5 ?
C26 H24 O1 . 0.99 2.62 3.202(2) 117.8 ?
C26 H23 O4 . 0.99 2.60 3.251(2) 123.6 ?
C24 H35 O8 4_464 0.98 2.46 3.191(3) 131.3 ?

####################################################################### 
# 
# 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_zhb_kxk5
_audit_block_doi                 10.5517/ccdc.csd.cc26s4jp
_database_code_depnum_ccdc_archive 'CCDC 2048992'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H35 N O7'
_chemical_formula_sum            'C25 H35 N O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         461.54
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.8932(2)
_cell_length_b                   17.0966(3)
_cell_length_c                   39.2989(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7318.9(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9605
_cell_measurement_theta_min      4.2518
_cell_measurement_theta_max      72.2878
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976

_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            79501
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         72.40
_diffrn_reflns_theta_full        72.40
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48

_refine_special_details          
;
;

_reflns_number_total             14460
_reflns_number_gt                13720
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0840
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_number_reflns         14460
_refine_ls_number_parameters     916
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.2655P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.391
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 5869 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(4)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.27701(12) 0.80090(8) 0.05608(3) 0.0149(3) Uani d . . . 1 . .
O O2 0.01564(14) 0.94594(9) 0.14581(4) 0.0200(3) Uani d . . . 1 . .
O O3 0.17585(14) 0.68772(10) 0.18227(4) 0.0239(3) Uani d . . . 1 . .
H H23 0.223318 0.64912 0.180908 0.036 Uiso calc U . R 1 . .
O O4 -0.15860(13) 0.87823(10) 0.15381(4) 0.0230(3) Uani d . . . 1 . .
O O5 0.20614(13) 0.96752(8) 0.08533(4) 0.0196(3) Uani d . . . 1 . .
O O6 0.26857(13) 0.87435(9) 0.12229(4) 0.0177(3) Uani d . . . 1 . .
O O7 0.09863(13) 0.79354(10) 0.02696(4) 0.0229(3) Uani d . . . 1 . .
O O8 0.53193(13) 0.51259(8) 0.19195(4) 0.0183(3) Uani d . . . 1 . .
O O9 0.77727(12) 0.69881(8) 0.26762(4) 0.0166(3) Uani d . . . 1 . .
O O10 0.35488(14) 0.56544(9) 0.17442(4) 0.0220(3) Uani d . . . 1 . .
O O11 0.67297(14) 0.75506(9) 0.13292(4) 0.0212(3) Uani d . . . 1 . .
H H41 0.720175 0.792351 0.137654 0.032 Uiso calc U . R 1 . .
O O12 0.71212(13) 0.52595(9) 0.25061(4) 0.0185(3) Uani d . . . 1 . .
O O13 0.77555(13) 0.60489(9) 0.20791(4) 0.0188(3) Uani d . . . 1 . .
O O14 0.59345(13) 0.73728(10) 0.28843(4) 0.0233(3) Uani d . . . 1 . .
O O15 1.27364(12) 0.77186(8) 0.39280(4) 0.0167(3) Uani d . . . 1 . .
O O16 1.00863(13) 0.96241(8) 0.46852(4) 0.0182(3) Uani d . . . 1 . .
O O17 1.20980(13) 0.94251(8) 0.41443(4) 0.0181(3) Uani d . . . 1 . .
O O18 1.27010(13) 0.85744(9) 0.45514(4) 0.0176(3) Uani d . . . 1 . .
O O19 1.15848(13) 0.72220(9) 0.52915(4) 0.0197(3) Uani d . . . 1 . .
H H85 1.203171 0.683418 0.524813 0.03 Uiso calc U . R 1 . .
O O20 0.83273(13) 0.90379(9) 0.48315(4) 0.0205(3) Uani d . . . 1 . .
O O21 1.09006(13) 0.72254(9) 0.37685(4) 0.0220(3) Uani d . . . 1 . .
N N1 -0.07164(15) 0.76486(10) 0.09205(4) 0.0155(3) Uani d . . . 1 . .
H H24 -0.109268 0.719324 0.091633 0.019 Uiso calc U . R 1 . .
N N2 0.41825(15) 0.70863(10) 0.22483(4) 0.0153(3) Uani d . . . 1 . .
H H46 0.372985 0.749762 0.219956 0.018 Uiso calc U . R 1 . .
N N3 0.90629(15) 0.76639(10) 0.43558(4) 0.0144(3) Uani d . . . 1 . .
H H86 0.856635 0.727549 0.440718 0.017 Uiso calc U . R 1 . .
C C1 0.3148(2) 0.67973(13) 0.02362(6) 0.0235(4) Uani d . . . 1 . .
H H1 0.31763 0.651062 0.0452 0.035 Uiso calc U . R 1 . .
H H34 0.369937 0.654794 0.007181 0.035 Uiso calc U . R 1 . .
H H35 0.230717 0.679138 0.014725 0.035 Uiso calc U . R 1 . .
C C2 0.35487(18) 0.76338(12) 0.02941(5) 0.0160(4) Uani d . . . 1 . .
C C3 0.15709(18) 0.81073(11) 0.05169(5) 0.0141(4) Uani d . . . 1 . .
C C4 0.09836(17) 0.84865(11) 0.08407(5) 0.0132(4) Uani d . . . 1 . .
C C5 0.04816(17) 0.78101(11) 0.10802(5) 0.0140(4) Uani d . . . 1 . .
C C6 0.03270(18) 0.80785(12) 0.14616(5) 0.0159(4) Uani d . . . 1 . .
H H18 0.115616 0.82184 0.155227 0.019 Uiso calc U . R 1 . .
C C7 -0.04913(19) 0.87921(13) 0.14906(5) 0.0177(4) Uani d . . . 1 . .
C C8 -0.0567(2) 1.01645(13) 0.14241(6) 0.0265(5) Uani d . . . 1 . .
H H17 -0.111008 1.011702 0.122643 0.04 Uiso calc U . R 1 . .
H H2 -0.0019 1.061362 0.139283 0.04 Uiso calc U . R 1 . .
H H16 -0.106036 1.024062 0.162985 0.04 Uiso calc U . R 1 . .
C C9 0.3505(2) 0.81232(13) -0.00305(5) 0.0219(4) Uani d . . . 1 . .
H H4 0.268023 0.809564 -0.012927 0.033 Uiso calc U . R 1 . .
H H5 0.41041 0.791986 -0.019414 0.033 Uiso calc U . R 1 . .
H H3 0.370296 0.866842 0.002361 0.033 Uiso calc U . R 1 . .
C C10 0.48087(19) 0.76709(15) 0.04561(6) 0.0233(4) Uani d . . . 1 . .
H H6 0.501604 0.82166 0.050629 0.035 Uiso calc U . R 1 . .
H H7 0.541798 0.745245 0.029916 0.035 Uiso calc U . R 1 . .
H H8 0.48075 0.736756 0.066771 0.035 Uiso calc U . R 1 . .
C C11 -0.01962(19) 0.74132(13) 0.16811(5) 0.0197(4) Uani d . . . 1 . .
H H9 -0.026072 0.759226 0.192002 0.024 Uiso calc U . R 1 . .
H H10 -0.103229 0.728175 0.160063 0.024 Uiso calc U . R 1 . .
C C12 0.06037(19) 0.66864(13) 0.16664(6) 0.0212(4) Uani d . . . 1 . .
H H11 0.020084 0.625666 0.1798 0.025 Uiso calc U . R 1 . .
C C13 0.07848(19) 0.64240(12) 0.13003(6) 0.0199(4) Uani d . . . 1 . .
H H15 -0.001101 0.624503 0.120683 0.024 Uiso calc U . R 1 . .
H H14 0.135954 0.597558 0.129549 0.024 Uiso calc U . R 1 . .
C C14 0.12900(18) 0.70784(11) 0.10766(5) 0.0160(4) Uani d . . . 1 . .
H H13 0.136218 0.688582 0.083991 0.019 Uiso calc U . R 1 . .
H H12 0.212323 0.721902 0.11565 0.019 Uiso calc U . R 1 . .
C C15 -0.11527(18) 0.83446(12) 0.07765(5) 0.0149(4) Uani d . . . 1 . .
C C16 -0.23493(19) 0.85112(13) 0.06825(5) 0.0170(4) Uani d . . . 1 . .
H H22 -0.298745 0.814048 0.071617 0.02 Uiso calc U . R 1 . .
C C17 -0.25891(18) 0.92343(13) 0.05378(5) 0.0200(4) Uani d . . . 1 . .
H H19 -0.340651 0.936483 0.047558 0.024 Uiso calc U . R 1 . .
C C18 -0.1653(2) 0.97718(13) 0.04823(6) 0.0219(4) Uani d . . . 1 . .
H H20 -0.183682 1.026278 0.03812 0.026 Uiso calc U . R 1 . .
C C19 -0.04469(19) 0.95971(12) 0.05736(5) 0.0184(4) Uani d . . . 1 . .
H H21 0.019535 0.996043 0.053159 0.022 Uiso calc U . R 1 . .
C C20 -0.02016(18) 0.88815(12) 0.07271(5) 0.0146(4) Uani d . . . 1 . .
C C21 0.20037(17) 0.89801(12) 0.10054(5) 0.0143(4) Uani d . . . 1 . .
C C22 0.3075(2) 1.02262(13) 0.09334(7) 0.0254(5) Uani d . . . 1 . .
C C23 0.4261(2) 0.98849(14) 0.07995(7) 0.0280(5) Uani d . . . 1 . .
H H26 0.44586 0.940661 0.092565 0.042 Uiso calc U . R 1 . .
H H27 0.492534 1.026578 0.082877 0.042 Uiso calc U . R 1 . .
H H25 0.416896 0.9761 0.055739 0.042 Uiso calc U . R 1 . .
C C24 0.3130(2) 1.03965(17) 0.13126(8) 0.0392(7) Uani d . . . 1 . .
H H29 0.230161 1.050697 0.139718 0.059 Uiso calc U . R 1 . .
H H30 0.365855 1.085097 0.13529 0.059 Uiso calc U . R 1 . .
H H28 0.346512 0.994121 0.143234 0.059 Uiso calc U . R 1 . .
C C25 0.2703(3) 1.09478(16) 0.07329(11) 0.0521(9) Uani d . . . 1 . .
H H32 0.263396 1.081384 0.049116 0.078 Uiso calc U . R 1 . .
H H33 0.332463 1.135647 0.076217 0.078 Uiso calc U . R 1 . .
H H31 0.190906 1.113869 0.081594 0.078 Uiso calc U . R 1 . .
C C26 0.4655(2) 0.44278(13) 0.20188(6) 0.0236(5) Uani d . . . 1 . .
H H55 0.398506 0.457061 0.217323 0.035 Uiso calc U . R 1 . .
H H54 0.521498 0.406646 0.213454 0.035 Uiso calc U . R 1 . .
H H36 0.431587 0.417416 0.181592 0.035 Uiso calc U . R 1 . .
C C27 0.46305(19) 0.57213(12) 0.18074(5) 0.0159(4) Uani d . . . 1 . .
C C28 0.53675(18) 0.64682(11) 0.17719(5) 0.0145(4) Uani d . . . 1 . .
H H53 0.622404 0.632454 0.170499 0.017 Uiso calc U . R 1 . .
C C29 0.54279(17) 0.69347(12) 0.21186(5) 0.0141(4) Uani d . . . 1 . .
C C30 0.60007(17) 0.64274(11) 0.24218(5) 0.0140(4) Uani d . . . 1 . .
C C31 0.65536(18) 0.69920(12) 0.26936(5) 0.0154(4) Uani d . . . 1 . .
C C32 0.85332(18) 0.74925(12) 0.29007(5) 0.0173(4) Uani d . . . 1 . .
C C33 0.98284(19) 0.72657(14) 0.27997(6) 0.0236(5) Uani d . . . 1 . .
H H67 0.995303 0.670667 0.284252 0.035 Uiso calc U . R 1 . .
H H37 1.041794 0.756938 0.293396 0.035 Uiso calc U . R 1 . .
H H66 0.995147 0.73746 0.255722 0.035 Uiso calc U . R 1 . .
C C34 0.8297(2) 0.72963(15) 0.32709(6) 0.0275(5) Uani d . . . 1 . .
H H39 0.747915 0.748315 0.333605 0.041 Uiso calc U . R 1 . .
H H38 0.891761 0.755039 0.341345 0.041 Uiso calc U . R 1 . .
H H40 0.833969 0.672839 0.330259 0.041 Uiso calc U . R 1 . .
C C35 0.38378(18) 0.64721(12) 0.24608(5) 0.0155(4) Uani d . . . 1 . .
C C36 0.48599(18) 0.60551(12) 0.25763(5) 0.0152(4) Uani d . . . 1 . .
C C37 0.4707(2) 0.54571(13) 0.28113(5) 0.0201(4) Uani d . . . 1 . .
H H45 0.539907 0.518743 0.290003 0.024 Uiso calc U . R 1 . .
C C38 0.3525(2) 0.52573(14) 0.29156(6) 0.0243(5) Uani d . . . 1 . .
H H42 0.340748 0.48466 0.307517 0.029 Uiso calc U . R 1 . .
C C39 0.25188(19) 0.56577(14) 0.27866(6) 0.0228(5) Uani d . . . 1 . .
H H44 0.171703 0.550635 0.285517 0.027 Uiso calc U . R 1 . .
C C40 0.26555(19) 0.62724(13) 0.25602(5) 0.0193(4) Uani d . . . 1 . .
H H43 0.196278 0.65486 0.247579 0.023 Uiso calc U . R 1 . .
C C41 0.61096(18) 0.77058(12) 0.20569(5) 0.0171(4) Uani d . . . 1 . .
H H47 0.61062 0.8017 0.226935 0.021 Uiso calc U . R 1 . .
H H48 0.697489 0.759072 0.199834 0.021 Uiso calc U . R 1 . .
C C42 0.5535(2) 0.81885(12) 0.17716(5) 0.0193(4) Uani d . . . 1 . .
H H49 0.468751 0.833607 0.183639 0.023 Uiso calc U . R 1 . .
H H50 0.601299 0.867546 0.173986 0.023 Uiso calc U . R 1 . .
C C43 0.55051(19) 0.77364(12) 0.14396(5) 0.0186(4) Uani d . . . 1 . .
H H51 0.508827 0.805843 0.126132 0.022 Uiso calc U . R 1 . .
C C44 0.48134(18) 0.69748(12) 0.14859(5) 0.0170(4) Uani d . . . 1 . .
H H56 0.483108 0.667721 0.126985 0.02 Uiso calc U . R 1 . .
H H52 0.39451 0.70909 0.154046 0.02 Uiso calc U . R 1 . .
C C45 0.70574(17) 0.58899(12) 0.23072(5) 0.0151(4) Uani d . . . 1 . .
C C46 0.8133(2) 0.46821(13) 0.24679(6) 0.0234(5) Uani d . . . 1 . .
C C47 0.8204(2) 0.43786(15) 0.21052(7) 0.0329(6) Uani d . . . 1 . .
H H59 0.73777 0.424513 0.202545 0.049 Uiso calc U . R 1 . .
H H58 0.872484 0.391153 0.209844 0.049 Uiso calc U . R 1 . .
H H57 0.855473 0.478327 0.19578 0.049 Uiso calc U . R 1 . .
C C48 0.7755(3) 0.40376(15) 0.27130(8) 0.0376(6) Uani d . . . 1 . .
H H62 0.76955 0.425172 0.294369 0.056 Uiso calc U . R 1 . .
H H60 0.837003 0.361923 0.270883 0.056 Uiso calc U . R 1 . .
H H61 0.695635 0.382634 0.264435 0.056 Uiso calc U . R 1 . .
C C49 0.9324(2) 0.50668(15) 0.25803(7) 0.0287(5) Uani d . . . 1 . .
H H65 0.949989 0.551528 0.243278 0.043 Uiso calc U . R 1 . .
H H63 0.999672 0.468785 0.256427 0.043 Uiso calc U . R 1 . .
H H64 0.924378 0.52453 0.281618 0.043 Uiso calc U . R 1 . .
C C50 0.8283(2) 0.83423(13) 0.28134(6) 0.0249(5) Uani d . . . 1 . .
H H70 0.841986 0.842583 0.256959 0.037 Uiso calc U . R 1 . .
H H69 0.883719 0.867913 0.294417 0.037 Uiso calc U . R 1 . .
H H68 0.743025 0.847062 0.286993 0.037 Uiso calc U . R 1 . .
C C51 1.47723(19) 0.75037(14) 0.37648(6) 0.0256(5) Uani d . . . 1 . .
H H98 1.484088 0.806599 0.372013 0.038 Uiso calc U . R 1 . .
H H71 1.535041 0.721922 0.361924 0.038 Uiso calc U . R 1 . .
H H97 1.49642 0.73999 0.40042 0.038 Uiso calc U . R 1 . .
C C52 1.34764(18) 0.72350(12) 0.36888(5) 0.0173(4) Uani d . . . 1 . .
C C53 1.15187(17) 0.76575(12) 0.39379(5) 0.0146(4) Uani d . . . 1 . .
C C54 1.09589(17) 0.82492(11) 0.41982(5) 0.0132(4) Uani d . . . 1 . .
C C55 1.02927(17) 0.77843(11) 0.45004(5) 0.0128(4) Uani d . . . 1 . .
C C56 1.02079(17) 0.82831(11) 0.48387(5) 0.0134(4) Uani d . . . 1 . .
H H75 1.10555 0.84532 0.490242 0.016 Uiso calc U . R 1 . .
C C57 0.94283(19) 0.90074(12) 0.47868(5) 0.0152(4) Uani d . . . 1 . .
C C58 0.9376(2) 1.02992(13) 0.45828(6) 0.0249(5) Uani d . . . 1 . .
H H84 0.880748 1.014999 0.440071 0.037 Uiso calc U . R 1 . .
H H83 0.992963 1.070917 0.450021 0.037 Uiso calc U . R 1 . .
H H72 0.890913 1.049584 0.477806 0.037 Uiso calc U . R 1 . .
C C59 1.3246(2) 1.02045(15) 0.45774(7) 0.0314(5) Uani d . . . 1 . .
H H74 1.24327 1.028323 0.467846 0.047 Uiso calc U . R 1 . .
H H105 1.372781 1.068589 0.459928 0.047 Uiso calc U . R 1 . .
H H73 1.366718 0.977733 0.469579 0.047 Uiso calc U . R 1 . .
C C60 1.31061(19) 0.99983(13) 0.42033(6) 0.0230(5) Uani d . . . 1 . .
C C61 1.20178(17) 0.87681(12) 0.43252(5) 0.0140(4) Uani d . . . 1 . .
C C62 0.98805(18) 0.86301(11) 0.40179(5) 0.0145(4) Uani d . . . 1 . .
C C63 0.88044(18) 0.82606(12) 0.41245(5) 0.0152(4) Uani d . . . 1 . .
C C64 0.96697(18) 0.78137(12) 0.51366(5) 0.0160(4) Uani d . . . 1 . .
H H76 0.971074 0.8135 0.534592 0.019 Uiso calc U . R 1 . .
H H77 0.879429 0.770179 0.50896 0.019 Uiso calc U . R 1 . .
C C65 1.03390(17) 0.70499(12) 0.51971(5) 0.0161(4) Uani d . . . 1 . .
H H82 0.992889 0.675731 0.538585 0.019 Uiso calc U . R 1 . .
C C66 1.03007(19) 0.65618(12) 0.48740(5) 0.0171(4) Uani d . . . 1 . .
H H81 0.943681 0.644212 0.481558 0.02 Uiso calc U . R 1 . .
H H80 1.073374 0.606056 0.491288 0.02 Uiso calc U . R 1 . .
C C67 1.09066(18) 0.69981(12) 0.45774(5) 0.0153(4) Uani d . . . 1 . .
H H79 1.178202 0.708919 0.46322 0.018 Uiso calc U . R 1 . .
H H78 1.08715 0.666555 0.437137 0.018 Uiso calc U . R 1 . .
C C68 0.76704(19) 0.84796(13) 0.39981(5) 0.0185(4) Uani d . . . 1 . .
H H87 0.693867 0.824178 0.407925 0.022 Uiso calc U . R 1 . .
C C69 0.7629(2) 0.90564(13) 0.37494(5) 0.0214(4) Uani d . . . 1 . .
H H90 0.685726 0.922258 0.366319 0.026 Uiso calc U . R 1 . .
C C70 0.8699(2) 0.93946(12) 0.36247(5) 0.0207(4) Uani d . . . 1 . .
H H88 0.865646 0.976824 0.34461 0.025 Uiso calc U . R 1 . .
C C71 0.9838(2) 0.91864(12) 0.37612(5) 0.0177(4) Uani d . . . 1 . .
H H89 1.057045 0.942203 0.367952 0.021 Uiso calc U . R 1 . .
C C72 1.3320(2) 0.63809(13) 0.37782(7) 0.0287(5) Uani d . . . 1 . .
H H92 1.350886 0.630271 0.401966 0.043 Uiso calc U . R 1 . .
H H93 1.387836 0.60647 0.363938 0.043 Uiso calc U . R 1 . .
H H91 1.247062 0.622171 0.373371 0.043 Uiso calc U . R 1 . .
C C73 1.3127(2) 0.74267(17) 0.33254(6) 0.0316(6) Uani d . . . 1 . .
H H96 1.23141 0.720917 0.327563 0.047 Uiso calc U . R 1 . .
H H94 1.373265 0.719934 0.316981 0.047 Uiso calc U . R 1 . .
H H95 1.310754 0.799563 0.32955 0.047 Uiso calc U . R 1 . .
C C74 1.4279(2) 0.96629(14) 0.40517(7) 0.0273(5) Uani d . . . 1 . .
H H101 1.45025 0.918325 0.417333 0.041 Uiso calc U . R 1 . .
H H100 1.494267 1.004634 0.407353 0.041 Uiso calc U . R 1 . .
H H99 1.414571 0.954314 0.381065 0.041 Uiso calc U . R 1 . .
C C75 1.2657(2) 1.07029(14) 0.40014(8) 0.0374(6) Uani d . . . 1 . .
H H103 1.252001 1.054966 0.376415 0.056 Uiso calc U . R 1 . .
H H104 1.327644 1.111825 0.401048 0.056 Uiso calc U . R 1 . .
H H102 1.188687 1.089405 0.409968 0.056 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.328(2) ?
O1 C2 . 1.493(2) ?
O2 C7 . 1.348(3) ?
O2 C8 . 1.446(3) ?
O3 C12 . 1.437(3) ?
O3 H23 . 0.84 ?
O4 C7 . 1.207(3) ?
O5 C21 . 1.332(2) ?
O5 C22 . 1.485(2) ?
O6 C21 . 1.203(2) ?
O7 C3 . 1.198(2) ?
O8 C27 . 1.339(3) ?
O8 C26 . 1.449(3) ?
O9 C31 . 1.330(2) ?
O9 C32 . 1.486(2) ?
O10 C27 . 1.210(3) ?
O11 C43 . 1.438(2) ?
O11 H41 . 0.84 ?
O12 C45 . 1.333(3) ?
O12 C46 . 1.488(2) ?
O13 C45 . 1.206(2) ?
O14 C31 . 1.200(3) ?
O15 C53 . 1.331(2) ?
O15 C52 . 1.489(2) ?
O16 C57 . 1.336(3) ?
O16 C58 . 1.447(3) ?
O17 C61 . 1.332(2) ?
O17 C60 . 1.490(2) ?
O18 C61 . 1.206(2) ?
O19 C65 . 1.437(2) ?
O19 H85 . 0.84 ?
O20 C57 . 1.213(3) ?
O21 C53 . 1.201(3) ?
N1 C15 . 1.401(3) ?
N1 C5 . 1.474(2) ?
N1 H24 . 0.88 ?
N2 C35 . 1.393(3) ?
N2 C29 . 1.472(2) ?
N2 H46 . 0.88 ?
N3 C63 . 1.395(3) ?
N3 C55 . 1.470(2) ?
N3 H86 . 0.88 ?
C1 C2 . 1.513(3) ?
C1 H1 . 0.98 ?
C1 H34 . 0.98 ?
C1 H35 . 0.98 ?
C2 C10 . 1.514(3) ?
C2 C9 . 1.526(3) ?
C3 C4 . 1.565(3) ?
C4 C20 . 1.524(3) ?
C4 C21 . 1.538(3) ?
C4 C5 . 1.588(3) ?
C5 C14 . 1.530(3) ?
C5 C6 . 1.576(3) ?
C6 C7 . 1.515(3) ?
C6 C11 . 1.537(3) ?
C6 H18 . 1.0 ?
C8 H17 . 0.98 ?
C8 H2 . 0.98 ?
C8 H16 . 0.98 ?
C9 H4 . 0.98 ?
C9 H5 . 0.98 ?
C9 H3 . 0.98 ?
C10 H6 . 0.98 ?
C10 H7 . 0.98 ?
C10 H8 . 0.98 ?
C11 C12 . 1.519(3) ?
C11 H9 . 0.99 ?
C11 H10 . 0.99 ?
C12 C13 . 1.520(3) ?
C12 H11 . 1.0 ?
C13 C14 . 1.525(3) ?
C13 H15 . 0.99 ?
C13 H14 . 0.99 ?
C14 H13 . 0.99 ?
C14 H12 . 0.99 ?
C15 C16 . 1.384(3) ?
C15 C20 . 1.398(3) ?
C16 C17 . 1.386(3) ?
C16 H22 . 0.95 ?
C17 C18 . 1.390(3) ?
C17 H19 . 0.95 ?
C18 C19 . 1.394(3) ?
C18 H20 . 0.95 ?
C19 C20 . 1.390(3) ?
C19 H21 . 0.95 ?
C22 C23 . 1.512(3) ?
C22 C25 . 1.519(4) ?
C22 C24 . 1.520(4) ?
C23 H26 . 0.98 ?
C23 H27 . 0.98 ?
C23 H25 . 0.98 ?
C24 H29 . 0.98 ?
C24 H30 . 0.98 ?
C24 H28 . 0.98 ?
C25 H32 . 0.98 ?
C25 H33 . 0.98 ?
C25 H31 . 0.98 ?
C26 H55 . 0.98 ?
C26 H54 . 0.98 ?
C26 H36 . 0.98 ?
C27 C28 . 1.515(3) ?
C28 C44 . 1.542(3) ?
C28 C29 . 1.580(3) ?
C28 H53 . 1.0 ?
C29 C41 . 1.532(3) ?
C29 C30 . 1.601(3) ?
C30 C36 . 1.523(3) ?
C30 C45 . 1.540(3) ?
C30 C31 . 1.561(3) ?
C32 C34 . 1.515(3) ?
C32 C33 . 1.516(3) ?
C32 C50 . 1.517(3) ?
C33 H67 . 0.98 ?
C33 H37 . 0.98 ?
C33 H66 . 0.98 ?
C34 H39 . 0.98 ?
C34 H38 . 0.98 ?
C34 H40 . 0.98 ?
C35 C40 . 1.389(3) ?
C35 C36 . 1.398(3) ?
C36 C37 . 1.388(3) ?
C37 C38 . 1.394(3) ?
C37 H45 . 0.95 ?
C38 C39 . 1.388(3) ?
C38 H42 . 0.95 ?
C39 C40 . 1.385(3) ?
C39 H44 . 0.95 ?
C40 H43 . 0.95 ?
C41 C42 . 1.527(3) ?
C41 H47 . 0.99 ?
C41 H48 . 0.99 ?
C42 C43 . 1.517(3) ?
C42 H49 . 0.99 ?
C42 H50 . 0.99 ?
C43 C44 . 1.515(3) ?
C43 H51 . 1.0 ?
C44 H56 . 0.99 ?
C44 H52 . 0.99 ?
C46 C47 . 1.519(3) ?
C46 C49 . 1.520(3) ?
C46 C48 . 1.520(3) ?
C47 H59 . 0.98 ?
C47 H58 . 0.98 ?
C47 H57 . 0.98 ?
C48 H62 . 0.98 ?
C48 H60 . 0.98 ?
C48 H61 . 0.98 ?
C49 H65 . 0.98 ?
C49 H63 . 0.98 ?
C49 H64 . 0.98 ?
C50 H70 . 0.98 ?
C50 H69 . 0.98 ?
C50 H68 . 0.98 ?
C51 C52 . 1.514(3) ?
C51 H98 . 0.98 ?
C51 H71 . 0.98 ?
C51 H97 . 0.98 ?
C52 C72 . 1.512(3) ?
C52 C73 . 1.514(3) ?
C53 C54 . 1.563(3) ?
C54 C62 . 1.519(3) ?
C54 C61 . 1.539(3) ?
C54 C55 . 1.603(3) ?
C55 C67 . 1.531(3) ?
C55 C56 . 1.582(3) ?
C56 C57 . 1.515(3) ?
C56 C64 . 1.536(3) ?
C56 H75 . 1.0 ?
C58 H84 . 0.98 ?
C58 H83 . 0.98 ?
C58 H72 . 0.98 ?
C59 C60 . 1.519(4) ?
C59 H74 . 0.98 ?
C59 H105 . 0.98 ?
C59 H73 . 0.98 ?
C60 C74 . 1.522(3) ?
C60 C75 . 1.523(3) ?
C62 C71 . 1.387(3) ?
C62 C63 . 1.396(3) ?
C63 C68 . 1.383(3) ?
C64 C65 . 1.514(3) ?
C64 H76 . 0.99 ?
C64 H77 . 0.99 ?
C65 C66 . 1.520(3) ?
C65 H82 . 1.0 ?
C66 C67 . 1.533(3) ?
C66 H81 . 0.99 ?
C66 H80 . 0.99 ?
C67 H79 . 0.99 ?
C67 H78 . 0.99 ?
C68 C69 . 1.389(3) ?
C68 H87 . 0.95 ?
C69 C70 . 1.391(3) ?
C69 H90 . 0.95 ?
C70 C71 . 1.397(3) ?
C70 H88 . 0.95 ?
C71 H89 . 0.95 ?
C72 H92 . 0.98 ?
C72 H93 . 0.98 ?
C72 H91 . 0.98 ?
C73 H96 . 0.98 ?
C73 H94 . 0.98 ?
C73 H95 . 0.98 ?
C74 H101 . 0.98 ?
C74 H100 . 0.98 ?
C74 H99 . 0.98 ?
C75 H103 . 0.98 ?
C75 H104 . 0.98 ?
C75 H102 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.46(15) ?
C7 O2 C8 . . 115.43(17) ?
C12 O3 H23 . . 109.5 ?
C21 O5 C22 . . 120.40(16) ?
C27 O8 C26 . . 115.78(16) ?
C31 O9 C32 . . 121.55(16) ?
C43 O11 H41 . . 109.5 ?
C45 O12 C46 . . 121.06(16) ?
C53 O15 C52 . . 120.95(16) ?
C57 O16 C58 . . 115.20(16) ?
C61 O17 C60 . . 121.31(16) ?
C65 O19 H85 . . 109.5 ?
C15 N1 C5 . . 108.26(15) ?
C15 N1 H24 . . 125.9 ?
C5 N1 H24 . . 125.9 ?
C35 N2 C29 . . 108.86(16) ?
C35 N2 H46 . . 125.6 ?
C29 N2 H46 . . 125.6 ?
C63 N3 C55 . . 109.49(16) ?
C63 N3 H86 . . 125.3 ?
C55 N3 H86 . . 125.3 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H34 . . 109.5 ?
H1 C1 H34 . . 109.5 ?
C2 C1 H35 . . 109.5 ?
H1 C1 H35 . . 109.5 ?
H34 C1 H35 . . 109.5 ?
O1 C2 C1 . . 110.35(16) ?
O1 C2 C10 . . 101.65(15) ?
C1 C2 C10 . . 111.39(18) ?
O1 C2 C9 . . 109.47(16) ?
C1 C2 C9 . . 112.55(17) ?
C10 C2 C9 . . 110.89(18) ?
O7 C3 O1 . . 126.64(18) ?
O7 C3 C4 . . 122.94(17) ?
O1 C3 C4 . . 110.41(16) ?
C20 C4 C21 . . 119.49(16) ?
C20 C4 C3 . . 106.95(15) ?
C21 C4 C3 . . 105.90(15) ?
C20 C4 C5 . . 101.80(15) ?
C21 C4 C5 . . 113.52(15) ?
C3 C4 C5 . . 108.72(15) ?
N1 C5 C14 . . 110.64(16) ?
N1 C5 C6 . . 111.39(15) ?
C14 C5 C6 . . 107.95(16) ?
N1 C5 C4 . . 100.89(14) ?
C14 C5 C4 . . 113.07(15) ?
C6 C5 C4 . . 112.84(15) ?
C7 C6 C11 . . 109.60(16) ?
C7 C6 C5 . . 111.64(16) ?
C11 C6 C5 . . 110.97(16) ?
C7 C6 H18 . . 108.2 ?
C11 C6 H18 . . 108.2 ?
C5 C6 H18 . . 108.2 ?
O4 C7 O2 . . 122.9(2) ?
O4 C7 C6 . . 125.6(2) ?
O2 C7 C6 . . 111.50(17) ?
O2 C8 H17 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H17 C8 H2 . . 109.5 ?
O2 C8 H16 . . 109.5 ?
H17 C8 H16 . . 109.5 ?
H2 C8 H16 . . 109.5 ?
C2 C9 H4 . . 109.5 ?
C2 C9 H5 . . 109.5 ?
H4 C9 H5 . . 109.5 ?
C2 C9 H3 . . 109.5 ?
H4 C9 H3 . . 109.5 ?
H5 C9 H3 . . 109.5 ?
C2 C10 H6 . . 109.5 ?
C2 C10 H7 . . 109.5 ?
H6 C10 H7 . . 109.5 ?
C2 C10 H8 . . 109.5 ?
H6 C10 H8 . . 109.5 ?
H7 C10 H8 . . 109.5 ?
C12 C11 C6 . . 111.79(17) ?
C12 C11 H9 . . 109.3 ?
C6 C11 H9 . . 109.3 ?
C12 C11 H10 . . 109.3 ?
C6 C11 H10 . . 109.3 ?
H9 C11 H10 . . 107.9 ?
O3 C12 C11 . . 107.47(18) ?
O3 C12 C13 . . 110.97(17) ?
C11 C12 C13 . . 110.62(17) ?
O3 C12 H11 . . 109.3 ?
C11 C12 H11 . . 109.2 ?
C13 C12 H11 . . 109.2 ?
C12 C13 C14 . . 112.07(17) ?
C12 C13 H15 . . 109.2 ?
C14 C13 H15 . . 109.2 ?
C12 C13 H14 . . 109.2 ?
C14 C13 H14 . . 109.2 ?
H15 C13 H14 . . 107.9 ?
C13 C14 C5 . . 112.75(16) ?
C13 C14 H13 . . 109.0 ?
C5 C14 H13 . . 109.0 ?
C13 C14 H12 . . 109.0 ?
C5 C14 H12 . . 109.0 ?
H13 C14 H12 . . 107.8 ?
C16 C15 C20 . . 121.72(19) ?
C16 C15 N1 . . 127.02(18) ?
C20 C15 N1 . . 111.25(17) ?
C15 C16 C17 . . 118.07(19) ?
C15 C16 H22 . . 121.0 ?
C17 C16 H22 . . 121.0 ?
C16 C17 C18 . . 121.07(19) ?
C16 C17 H19 . . 119.5 ?
C18 C17 H19 . . 119.5 ?
C17 C18 C19 . . 120.6(2) ?
C17 C18 H20 . . 119.7 ?
C19 C18 H20 . . 119.7 ?
C20 C19 C18 . . 118.77(19) ?
C20 C19 H21 . . 120.6 ?
C18 C19 H21 . . 120.6 ?
C19 C20 C15 . . 119.72(18) ?
C19 C20 C4 . . 132.85(18) ?
C15 C20 C4 . . 107.24(17) ?
O6 C21 O5 . . 126.16(18) ?
O6 C21 C4 . . 124.11(18) ?
O5 C21 C4 . . 109.57(16) ?
O5 C22 C23 . . 108.47(17) ?
O5 C22 C25 . . 101.92(18) ?
C23 C22 C25 . . 111.2(2) ?
O5 C22 C24 . . 111.00(19) ?
C23 C22 C24 . . 112.4(2) ?
C25 C22 C24 . . 111.3(2) ?
C22 C23 H26 . . 109.5 ?
C22 C23 H27 . . 109.5 ?
H26 C23 H27 . . 109.5 ?
C22 C23 H25 . . 109.5 ?
H26 C23 H25 . . 109.5 ?
H27 C23 H25 . . 109.5 ?
C22 C24 H29 . . 109.5 ?
C22 C24 H30 . . 109.5 ?
H29 C24 H30 . . 109.5 ?
C22 C24 H28 . . 109.5 ?
H29 C24 H28 . . 109.5 ?
H30 C24 H28 . . 109.5 ?
C22 C25 H32 . . 109.5 ?
C22 C25 H33 . . 109.5 ?
H32 C25 H33 . . 109.5 ?
C22 C25 H31 . . 109.5 ?
H32 C25 H31 . . 109.5 ?
H33 C25 H31 . . 109.5 ?
O8 C26 H55 . . 109.5 ?
O8 C26 H54 . . 109.5 ?
H55 C26 H54 . . 109.5 ?
O8 C26 H36 . . 109.5 ?
H55 C26 H36 . . 109.5 ?
H54 C26 H36 . . 109.5 ?
O10 C27 O8 . . 122.79(19) ?
O10 C27 C28 . . 125.24(19) ?
O8 C27 C28 . . 111.97(17) ?
C27 C28 C44 . . 109.47(16) ?
C27 C28 C29 . . 111.60(16) ?
C44 C28 C29 . . 111.17(16) ?
C27 C28 H53 . . 108.2 ?
C44 C28 H53 . . 108.2 ?
C29 C28 H53 . . 108.2 ?
N2 C29 C41 . . 110.48(16) ?
N2 C29 C28 . . 110.43(15) ?
C41 C29 C28 . . 108.55(15) ?
N2 C29 C30 . . 101.35(15) ?
C41 C29 C30 . . 113.26(16) ?
C28 C29 C30 . . 112.62(15) ?
C36 C30 C45 . . 118.50(17) ?
C36 C30 C31 . . 107.49(15) ?
C45 C30 C31 . . 106.30(15) ?
C36 C30 C29 . . 101.85(15) ?
C45 C30 C29 . . 113.39(15) ?
C31 C30 C29 . . 108.96(15) ?
O14 C31 O9 . . 126.60(19) ?
O14 C31 C30 . . 123.09(17) ?
O9 C31 C30 . . 110.31(16) ?
O9 C32 C34 . . 110.28(17) ?
O9 C32 C33 . . 102.41(16) ?
C34 C32 C33 . . 110.68(18) ?
O9 C32 C50 . . 108.74(16) ?
C34 C32 C50 . . 113.49(19) ?
C33 C32 C50 . . 110.66(18) ?
C32 C33 H67 . . 109.5 ?
C32 C33 H37 . . 109.5 ?
H67 C33 H37 . . 109.5 ?
C32 C33 H66 . . 109.5 ?
H67 C33 H66 . . 109.5 ?
H37 C33 H66 . . 109.5 ?
C32 C34 H39 . . 109.5 ?
C32 C34 H38 . . 109.5 ?
H39 C34 H38 . . 109.5 ?
C32 C34 H40 . . 109.5 ?
H39 C34 H40 . . 109.5 ?
H38 C34 H40 . . 109.5 ?
C40 C35 N2 . . 127.16(19) ?
C40 C35 C36 . . 121.46(19) ?
N2 C35 C36 . . 111.37(17) ?
C37 C36 C35 . . 119.75(19) ?
C37 C36 C30 . . 132.18(19) ?
C35 C36 C30 . . 107.90(17) ?
C36 C37 C38 . . 119.15(19) ?
C36 C37 H45 . . 120.4 ?
C38 C37 H45 . . 120.4 ?
C39 C38 C37 . . 120.1(2) ?
C39 C38 H42 . . 120.0 ?
C37 C38 H42 . . 120.0 ?
C40 C39 C38 . . 121.6(2) ?
C40 C39 H44 . . 119.2 ?
C38 C39 H44 . . 119.2 ?
C39 C40 C35 . . 117.85(19) ?
C39 C40 H43 . . 121.1 ?
C35 C40 H43 . . 121.1 ?
C42 C41 C29 . . 112.48(16) ?
C42 C41 H47 . . 109.1 ?
C29 C41 H47 . . 109.1 ?
C42 C41 H48 . . 109.1 ?
C29 C41 H48 . . 109.1 ?
H47 C41 H48 . . 107.8 ?
C43 C42 C41 . . 111.41(17) ?
C43 C42 H49 . . 109.3 ?
C41 C42 H49 . . 109.3 ?
C43 C42 H50 . . 109.3 ?
C41 C42 H50 . . 109.3 ?
H49 C42 H50 . . 108.0 ?
O11 C43 C44 . . 107.92(17) ?
O11 C43 C42 . . 110.63(17) ?
C44 C43 C42 . . 110.18(17) ?
O11 C43 H51 . . 109.4 ?
C44 C43 H51 . . 109.4 ?
C42 C43 H51 . . 109.4 ?
C43 C44 C28 . . 112.07(16) ?
C43 C44 H56 . . 109.2 ?
C28 C44 H56 . . 109.2 ?
C43 C44 H52 . . 109.2 ?
C28 C44 H52 . . 109.2 ?
H56 C44 H52 . . 107.9 ?
O13 C45 O12 . . 125.79(18) ?
O13 C45 C30 . . 123.63(19) ?
O12 C45 C30 . . 110.48(16) ?
O12 C46 C47 . . 111.04(18) ?
O12 C46 C49 . . 108.43(17) ?
C47 C46 C49 . . 112.2(2) ?
O12 C46 C48 . . 102.49(18) ?
C47 C46 C48 . . 111.1(2) ?
C49 C46 C48 . . 111.1(2) ?
C46 C47 H59 . . 109.5 ?
C46 C47 H58 . . 109.5 ?
H59 C47 H58 . . 109.5 ?
C46 C47 H57 . . 109.5 ?
H59 C47 H57 . . 109.5 ?
H58 C47 H57 . . 109.5 ?
C46 C48 H62 . . 109.5 ?
C46 C48 H60 . . 109.5 ?
H62 C48 H60 . . 109.5 ?
C46 C48 H61 . . 109.5 ?
H62 C48 H61 . . 109.5 ?
H60 C48 H61 . . 109.5 ?
C46 C49 H65 . . 109.5 ?
C46 C49 H63 . . 109.5 ?
H65 C49 H63 . . 109.5 ?
C46 C49 H64 . . 109.5 ?
H65 C49 H64 . . 109.5 ?
H63 C49 H64 . . 109.5 ?
C32 C50 H70 . . 109.5 ?
C32 C50 H69 . . 109.5 ?
H70 C50 H69 . . 109.5 ?
C32 C50 H68 . . 109.5 ?
H70 C50 H68 . . 109.5 ?
H69 C50 H68 . . 109.5 ?
C52 C51 H98 . . 109.5 ?
C52 C51 H71 . . 109.5 ?
H98 C51 H71 . . 109.5 ?
C52 C51 H97 . . 109.5 ?
H98 C51 H97 . . 109.5 ?
H71 C51 H97 . . 109.5 ?
O15 C52 C72 . . 109.17(17) ?
O15 C52 C73 . . 109.83(17) ?
C72 C52 C73 . . 113.6(2) ?
O15 C52 C51 . . 102.22(16) ?
C72 C52 C51 . . 110.63(19) ?
C73 C52 C51 . . 110.79(19) ?
O21 C53 O15 . . 126.21(19) ?
O21 C53 C54 . . 122.85(17) ?
O15 C53 C54 . . 110.93(16) ?
C62 C54 C61 . . 118.94(16) ?
C62 C54 C53 . . 105.91(15) ?
C61 C54 C53 . . 107.04(15) ?
C62 C54 C55 . . 102.01(15) ?
C61 C54 C55 . . 112.65(15) ?
C53 C54 C55 . . 109.92(15) ?
N3 C55 C67 . . 110.58(16) ?
N3 C55 C56 . . 110.31(15) ?
C67 C55 C56 . . 109.42(15) ?
N3 C55 C54 . . 101.29(14) ?
C67 C55 C54 . . 112.58(15) ?
C56 C55 C54 . . 112.44(15) ?
C57 C56 C64 . . 108.39(15) ?
C57 C56 C55 . . 111.12(15) ?
C64 C56 C55 . . 112.42(16) ?
C57 C56 H75 . . 108.3 ?
C64 C56 H75 . . 108.3 ?
C55 C56 H75 . . 108.3 ?
O20 C57 O16 . . 122.67(19) ?
O20 C57 C56 . . 124.72(19) ?
O16 C57 C56 . . 112.61(17) ?
O16 C58 H84 . . 109.5 ?
O16 C58 H83 . . 109.5 ?
H84 C58 H83 . . 109.5 ?
O16 C58 H72 . . 109.5 ?
H84 C58 H72 . . 109.5 ?
H83 C58 H72 . . 109.5 ?
C60 C59 H74 . . 109.5 ?
C60 C59 H105 . . 109.5 ?
H74 C59 H105 . . 109.5 ?
C60 C59 H73 . . 109.5 ?
H74 C59 H73 . . 109.5 ?
H105 C59 H73 . . 109.5 ?
O17 C60 C59 . . 112.15(19) ?
O17 C60 C74 . . 108.05(18) ?
C59 C60 C74 . . 112.5(2) ?
O17 C60 C75 . . 101.68(17) ?
C59 C60 C75 . . 110.7(2) ?
C74 C60 C75 . . 111.3(2) ?
O18 C61 O17 . . 125.78(18) ?
O18 C61 C54 . . 122.92(18) ?
O17 C61 C54 . . 111.24(16) ?
C71 C62 C63 . . 120.00(19) ?
C71 C62 C54 . . 131.25(19) ?
C63 C62 C54 . . 108.40(17) ?
C68 C63 N3 . . 127.76(19) ?
C68 C63 C62 . . 121.32(19) ?
N3 C63 C62 . . 110.91(17) ?
C65 C64 C56 . . 112.73(16) ?
C65 C64 H76 . . 109.0 ?
C56 C64 H76 . . 109.0 ?
C65 C64 H77 . . 109.0 ?
C56 C64 H77 . . 109.0 ?
H76 C64 H77 . . 107.8 ?
O19 C65 C64 . . 108.58(16) ?
O19 C65 C66 . . 110.73(16) ?
C64 C65 C66 . . 109.22(16) ?
O19 C65 H82 . . 109.4 ?
C64 C65 H82 . . 109.4 ?
C66 C65 H82 . . 109.4 ?
C65 C66 C67 . . 110.86(16) ?
C65 C66 H81 . . 109.5 ?
C67 C66 H81 . . 109.5 ?
C65 C66 H80 . . 109.5 ?
C67 C66 H80 . . 109.5 ?
H81 C66 H80 . . 108.1 ?
C55 C67 C66 . . 112.91(16) ?
C55 C67 H79 . . 109.0 ?
C66 C67 H79 . . 109.0 ?
C55 C67 H78 . . 109.0 ?
C66 C67 H78 . . 109.0 ?
H79 C67 H78 . . 107.8 ?
C63 C68 C69 . . 118.3(2) ?
C63 C68 H87 . . 120.9 ?
C69 C68 H87 . . 120.9 ?
C68 C69 C70 . . 121.07(19) ?
C68 C69 H90 . . 119.5 ?
C70 C69 H90 . . 119.5 ?
C69 C70 C71 . . 120.18(19) ?
C69 C70 H88 . . 119.9 ?
C71 C70 H88 . . 119.9 ?
C62 C71 C70 . . 118.9(2) ?
C62 C71 H89 . . 120.5 ?
C70 C71 H89 . . 120.5 ?
C52 C72 H92 . . 109.5 ?
C52 C72 H93 . . 109.5 ?
H92 C72 H93 . . 109.5 ?
C52 C72 H91 . . 109.5 ?
H92 C72 H91 . . 109.5 ?
H93 C72 H91 . . 109.5 ?
C52 C73 H96 . . 109.5 ?
C52 C73 H94 . . 109.5 ?
H96 C73 H94 . . 109.5 ?
C52 C73 H95 . . 109.5 ?
H96 C73 H95 . . 109.5 ?
H94 C73 H95 . . 109.5 ?
C60 C74 H101 . . 109.5 ?
C60 C74 H100 . . 109.5 ?
H101 C74 H100 . . 109.5 ?
C60 C74 H99 . . 109.5 ?
H101 C74 H99 . . 109.5 ?
H100 C74 H99 . . 109.5 ?
C60 C75 H103 . . 109.5 ?
C60 C75 H104 . . 109.5 ?
H103 C75 H104 . . 109.5 ?
C60 C75 H102 . . 109.5 ?
H103 C75 H102 . . 109.5 ?
H104 C75 H102 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C1 . . . . -62.8(2) ?
C3 O1 C2 C10 . . . . 178.93(18) ?
C3 O1 C2 C9 . . . . 61.6(2) ?
C2 O1 C3 O7 . . . . -1.7(3) ?
C2 O1 C3 C4 . . . . 178.01(15) ?
O7 C3 C4 C20 . . . . -23.2(3) ?
O1 C3 C4 C20 . . . . 157.06(16) ?
O7 C3 C4 C21 . . . . -151.7(2) ?
O1 C3 C4 C21 . . . . 28.6(2) ?
O7 C3 C4 C5 . . . . 86.0(2) ?
O1 C3 C4 C5 . . . . -93.72(18) ?
C15 N1 C5 C14 . . . . -150.80(16) ?
C15 N1 C5 C6 . . . . 89.11(19) ?
C15 N1 C5 C4 . . . . -30.88(18) ?
C20 C4 C5 N1 . . . . 30.24(17) ?
C21 C4 C5 N1 . . . . 159.99(15) ?
C3 C4 C5 N1 . . . . -82.42(17) ?
C20 C4 C5 C14 . . . . 148.41(16) ?
C21 C4 C5 C14 . . . . -81.8(2) ?
C3 C4 C5 C14 . . . . 35.7(2) ?
C20 C4 C5 C6 . . . . -88.71(17) ?
C21 C4 C5 C6 . . . . 41.0(2) ?
C3 C4 C5 C6 . . . . 158.63(15) ?
N1 C5 C6 C7 . . . . -56.9(2) ?
C14 C5 C6 C7 . . . . -178.58(16) ?
C4 C5 C6 C7 . . . . 55.7(2) ?
N1 C5 C6 C11 . . . . 65.7(2) ?
C14 C5 C6 C11 . . . . -56.0(2) ?
C4 C5 C6 C11 . . . . 178.31(15) ?
C8 O2 C7 O4 . . . . -10.4(3) ?
C8 O2 C7 C6 . . . . 169.87(17) ?
C11 C6 C7 O4 . . . . -30.8(3) ?
C5 C6 C7 O4 . . . . 92.6(2) ?
C11 C6 C7 O2 . . . . 148.95(17) ?
C5 C6 C7 O2 . . . . -87.7(2) ?
C7 C6 C11 C12 . . . . -178.96(17) ?
C5 C6 C11 C12 . . . . 57.3(2) ?
C6 C11 C12 O3 . . . . 65.7(2) ?
C6 C11 C12 C13 . . . . -55.5(2) ?
O3 C12 C13 C14 . . . . -64.7(2) ?
C11 C12 C13 C14 . . . . 54.5(2) ?
C12 C13 C14 C5 . . . . -56.6(2) ?
N1 C5 C14 C13 . . . . -66.2(2) ?
C6 C5 C14 C13 . . . . 55.9(2) ?
C4 C5 C14 C13 . . . . -178.56(16) ?
C5 N1 C15 C16 . . . . -161.71(19) ?
C5 N1 C15 C20 . . . . 19.6(2) ?
C20 C15 C16 C17 . . . . -0.3(3) ?
N1 C15 C16 C17 . . . . -178.87(19) ?
C15 C16 C17 C18 . . . . 1.2(3) ?
C16 C17 C18 C19 . . . . -0.5(3) ?
C17 C18 C19 C20 . . . . -1.2(3) ?
C18 C19 C20 C15 . . . . 2.1(3) ?
C18 C19 C20 C4 . . . . 176.3(2) ?
C16 C15 C20 C19 . . . . -1.3(3) ?
N1 C15 C20 C19 . . . . 177.40(18) ?
C16 C15 C20 C4 . . . . -176.89(18) ?
N1 C15 C20 C4 . . . . 1.8(2) ?
C21 C4 C20 C19 . . . . 39.0(3) ?
C3 C4 C20 C19 . . . . -81.1(3) ?
C5 C4 C20 C19 . . . . 164.9(2) ?
C21 C4 C20 C15 . . . . -146.30(17) ?
C3 C4 C20 C15 . . . . 93.60(18) ?
C5 C4 C20 C15 . . . . -20.38(19) ?
C22 O5 C21 O6 . . . . 3.5(3) ?
C22 O5 C21 C4 . . . . -172.02(17) ?
C20 C4 C21 O6 . . . . 147.03(19) ?
C3 C4 C21 O6 . . . . -92.3(2) ?
C5 C4 C21 O6 . . . . 26.9(3) ?
C20 C4 C21 O5 . . . . -37.4(2) ?
C3 C4 C21 O5 . . . . 83.26(18) ?
C5 C4 C21 O5 . . . . -157.53(16) ?
C21 O5 C22 C23 . . . . 67.9(3) ?
C21 O5 C22 C25 . . . . -174.8(2) ?
C21 O5 C22 C24 . . . . -56.1(3) ?
C26 O8 C27 O10 . . . . -10.5(3) ?
C26 O8 C27 C28 . . . . 169.43(16) ?
O10 C27 C28 C44 . . . . -29.5(3) ?
O8 C27 C28 C44 . . . . 150.56(16) ?
O10 C27 C28 C29 . . . . 94.0(2) ?
O8 C27 C28 C29 . . . . -85.9(2) ?
C35 N2 C29 C41 . . . . -149.11(16) ?
C35 N2 C29 C28 . . . . 90.79(19) ?
C35 N2 C29 C30 . . . . -28.77(19) ?
C27 C28 C29 N2 . . . . -54.9(2) ?
C44 C28 C29 N2 . . . . 67.6(2) ?
C27 C28 C29 C41 . . . . -176.20(16) ?
C44 C28 C29 C41 . . . . -53.7(2) ?
C27 C28 C29 C30 . . . . 57.6(2) ?
C44 C28 C29 C30 . . . . -179.92(15) ?
N2 C29 C30 C36 . . . . 26.73(18) ?
C41 C29 C30 C36 . . . . 145.08(16) ?
C28 C29 C30 C36 . . . . -91.26(17) ?
N2 C29 C30 C45 . . . . 155.19(16) ?
C41 C29 C30 C45 . . . . -86.5(2) ?
C28 C29 C30 C45 . . . . 37.2(2) ?
N2 C29 C30 C31 . . . . -86.65(17) ?
C41 C29 C30 C31 . . . . 31.7(2) ?
C28 C29 C30 C31 . . . . 155.36(15) ?
C32 O9 C31 O14 . . . . -0.9(3) ?
C32 O9 C31 C30 . . . . 178.24(16) ?
C36 C30 C31 O14 . . . . -36.2(3) ?
C45 C30 C31 O14 . . . . -164.0(2) ?
C29 C30 C31 O14 . . . . 73.4(2) ?
C36 C30 C31 O9 . . . . 144.61(17) ?
C45 C30 C31 O9 . . . . 16.8(2) ?
C29 C30 C31 O9 . . . . -105.76(18) ?
C31 O9 C32 C34 . . . . 60.0(2) ?
C31 O9 C32 C33 . . . . 177.83(18) ?
C31 O9 C32 C50 . . . . -65.0(2) ?
C29 N2 C35 C40 . . . . -161.1(2) ?
C29 N2 C35 C36 . . . . 19.8(2) ?
C40 C35 C36 C37 . . . . -3.9(3) ?
N2 C35 C36 C37 . . . . 175.20(18) ?
C40 C35 C36 C30 . . . . -179.64(19) ?
N2 C35 C36 C30 . . . . -0.5(2) ?
C45 C30 C36 C37 . . . . 43.1(3) ?
C31 C30 C36 C37 . . . . -77.3(3) ?
C29 C30 C36 C37 . . . . 168.2(2) ?
C45 C30 C36 C35 . . . . -141.88(18) ?
C31 C30 C36 C35 . . . . 97.72(18) ?
C29 C30 C36 C35 . . . . -16.75(19) ?
C35 C36 C37 C38 . . . . 3.1(3) ?
C30 C36 C37 C38 . . . . 177.7(2) ?
C36 C37 C38 C39 . . . . -0.4(3) ?
C37 C38 C39 C40 . . . . -1.7(4) ?
C38 C39 C40 C35 . . . . 1.0(3) ?
N2 C35 C40 C39 . . . . -177.1(2) ?
C36 C35 C40 C39 . . . . 1.8(3) ?
N2 C29 C41 C42 . . . . -66.0(2) ?
C28 C29 C41 C42 . . . . 55.3(2) ?
C30 C29 C41 C42 . . . . -178.86(16) ?
C29 C41 C42 C43 . . . . -58.3(2) ?
C41 C42 C43 O11 . . . . -62.2(2) ?
C41 C42 C43 C44 . . . . 57.1(2) ?
O11 C43 C44 C28 . . . . 64.3(2) ?
C42 C43 C44 C28 . . . . -56.6(2) ?
C27 C28 C44 C43 . . . . 179.50(16) ?
C29 C28 C44 C43 . . . . 55.7(2) ?
C46 O12 C45 O13 . . . . 2.0(3) ?
C46 O12 C45 C30 . . . . -174.59(16) ?
C36 C30 C45 O13 . . . . 151.10(19) ?
C31 C30 C45 O13 . . . . -87.9(2) ?
C29 C30 C45 O13 . . . . 31.8(3) ?
C36 C30 C45 O12 . . . . -32.3(2) ?
C31 C30 C45 O12 . . . . 88.75(18) ?
C29 C30 C45 O12 . . . . -151.56(16) ?
C45 O12 C46 C47 . . . . -55.2(3) ?
C45 O12 C46 C49 . . . . 68.5(2) ?
C45 O12 C46 C48 . . . . -173.92(19) ?
C53 O15 C52 C72 . . . . -63.3(2) ?
C53 O15 C52 C73 . . . . 61.9(2) ?
C53 O15 C52 C51 . . . . 179.51(18) ?
C52 O15 C53 O21 . . . . 0.8(3) ?
C52 O15 C53 C54 . . . . -177.66(15) ?
O21 C53 C54 C62 . . . . -44.4(2) ?
O15 C53 C54 C62 . . . . 134.15(17) ?
O21 C53 C54 C61 . . . . -172.28(19) ?
O15 C53 C54 C61 . . . . 6.3(2) ?
O21 C53 C54 C55 . . . . 65.1(2) ?
O15 C53 C54 C55 . . . . -116.37(17) ?
C63 N3 C55 C67 . . . . -147.15(16) ?
C63 N3 C55 C56 . . . . 91.67(18) ?
C63 N3 C55 C54 . . . . -27.60(19) ?
C62 C54 C55 N3 . . . . 25.44(17) ?
C61 C54 C55 N3 . . . . 154.12(15) ?
C53 C54 C55 N3 . . . . -86.60(17) ?
C62 C54 C55 C67 . . . . 143.56(16) ?
C61 C54 C55 C67 . . . . -87.77(19) ?
C53 C54 C55 C67 . . . . 31.5(2) ?
C62 C54 C55 C56 . . . . -92.29(17) ?
C61 C54 C55 C56 . . . . 36.4(2) ?
C53 C54 C55 C56 . . . . 155.67(15) ?
N3 C55 C56 C57 . . . . -49.0(2) ?
C67 C55 C56 C57 . . . . -170.91(16) ?
C54 C55 C56 C57 . . . . 63.2(2) ?
N3 C55 C56 C64 . . . . 72.6(2) ?
C67 C55 C56 C64 . . . . -49.2(2) ?
C54 C55 C56 C64 . . . . -175.11(15) ?
C58 O16 C57 O20 . . . . -8.9(3) ?
C58 O16 C57 C56 . . . . 171.20(16) ?
C64 C56 C57 O20 . . . . -34.2(3) ?
C55 C56 C57 O20 . . . . 89.8(2) ?
C64 C56 C57 O16 . . . . 145.72(16) ?
C55 C56 C57 O16 . . . . -90.28(19) ?
C61 O17 C60 C59 . . . . -49.9(3) ?
C61 O17 C60 C74 . . . . 74.7(2) ?
C61 O17 C60 C75 . . . . -168.09(19) ?
C60 O17 C61 O18 . . . . 1.5(3) ?
C60 O17 C61 C54 . . . . -175.77(17) ?
C62 C54 C61 O18 . . . . 157.01(19) ?
C53 C54 C61 O18 . . . . -83.2(2) ?
C55 C54 C61 O18 . . . . 37.8(3) ?
C62 C54 C61 O17 . . . . -25.7(2) ?
C53 C54 C61 O17 . . . . 94.16(18) ?
C55 C54 C61 O17 . . . . -144.90(16) ?
C61 C54 C62 C71 . . . . 46.5(3) ?
C53 C54 C62 C71 . . . . -73.9(3) ?
C55 C54 C62 C71 . . . . 171.0(2) ?
C61 C54 C62 C63 . . . . -140.49(17) ?
C53 C54 C62 C63 . . . . 99.11(18) ?
C55 C54 C62 C63 . . . . -15.90(19) ?
C55 N3 C63 C68 . . . . -162.50(19) ?
C55 N3 C63 C62 . . . . 19.1(2) ?
C71 C62 C63 C68 . . . . -5.1(3) ?
C54 C62 C63 C68 . . . . -179.12(18) ?
C71 C62 C63 N3 . . . . 173.34(17) ?
C54 C62 C63 N3 . . . . -0.6(2) ?
C57 C56 C64 C65 . . . . 176.62(16) ?
C55 C56 C64 C65 . . . . 53.4(2) ?
C56 C64 C65 O19 . . . . 63.2(2) ?
C56 C64 C65 C66 . . . . -57.6(2) ?
O19 C65 C66 C67 . . . . -60.1(2) ?
C64 C65 C66 C67 . . . . 59.4(2) ?
N3 C55 C67 C66 . . . . -69.4(2) ?
C56 C55 C67 C66 . . . . 52.3(2) ?
C54 C55 C67 C66 . . . . 178.11(16) ?
C65 C66 C67 C55 . . . . -59.0(2) ?
N3 C63 C68 C69 . . . . -175.34(19) ?
C62 C63 C68 C69 . . . . 2.9(3) ?
C63 C68 C69 C70 . . . . 1.4(3) ?
C68 C69 C70 C71 . . . . -3.3(3) ?
C63 C62 C71 C70 . . . . 3.1(3) ?
C54 C62 C71 C70 . . . . 175.48(19) ?
C69 C70 C71 C62 . . . . 1.1(3) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H23 O10 . 0.84 2.04 2.875(2) 172.2 ?
O11 H41 O4 1_655 0.84 2.07 2.911(2) 174.2 ?
O19 H85 O20 2_566 0.84 2.08 2.911(2) 172.3 ?
N3 H86 O19 2_466 0.88 2.61 3.041(2) 111.4 ?
C1 H35 O7 . 0.98 2.48 3.057(3) 117.7 ?
C6 H18 O6 . 1.00 2.29 2.962(2) 123.3 ?
C9 H4 O7 . 0.98 2.44 3.004(3) 116.4 ?
C9 H5 O7 2_565 0.98 2.54 3.386(3) 145.1 ?
C10 H7 O7 2_565 0.98 2.41 3.294(3) 149.5 ?
C16 H22 O11 1_455 0.95 2.63 3.188(2) 118.0 ?
C23 H26 O6 . 0.98 2.53 3.086(3) 116.2 ?
C24 H28 O6 . 0.98 2.36 2.889(3) 112.8 ?
C28 H53 O13 . 1.00 2.27 2.956(2) 124.5 ?
C34 H39 O14 . 0.98 2.45 2.991(3) 114.1 ?
C34 H38 O21 . 0.98 2.63 3.448(3) 140.9 ?
C40 H43 O3 . 0.95 2.64 3.229(3) 120.9 ?
C44 H52 O3 . 0.99 2.65 3.585(3) 157.0 ?
C47 H57 O13 . 0.98 2.38 2.899(3) 112.4 ?
C49 H65 O13 . 0.98 2.52 3.101(3) 117.5 ?
C50 H68 O14 . 0.98 2.49 3.061(3) 117.2 ?
C56 H75 O18 . 1.00 2.27 2.983(2) 127.1 ?
C65 H82 O18 2_466 1.00 2.50 3.221(2) 128.3 ?
C67 H78 O21 . 0.99 2.56 3.202(2) 122.9 ?
C68 H87 O19 2_466 0.95 2.63 3.261(3) 124.7 ?
C72 H91 O21 . 0.98 2.43 3.005(3) 117.3 ?
C73 H96 O21 . 0.98 2.47 3.005(3) 113.7 ?

####################################################################### 
# 
# 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_zhb_kxk3
_audit_block_doi                 10.5517/ccdc.csd.cc26s4hn
_database_code_depnum_ccdc_archive 'CCDC 2048991'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C26 H37 N O6'
_chemical_formula_sum            'C26 H37 N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         459.56
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5703(2)
_cell_length_b                   18.2177(4)
_cell_length_c                   13.5717(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.1910(10)
_cell_angle_gamma                90
_cell_volume                     2586.79(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9703
_cell_measurement_theta_min      4.8744
_cell_measurement_theta_max      72.4684
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992

_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.92

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            49073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_theta_min         4.09
_diffrn_reflns_theta_max         72.49
_diffrn_reflns_theta_full        72.49
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             10163
_reflns_number_gt                10067
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0731
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_number_reflns         10163
_refine_ls_number_parameters     611
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+0.5100P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 4765 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.21083(12) 0.43312(7) 0.09234(9) 0.0198(3) Uani d . . . 1 . .
O O2 0.46686(13) 0.32860(7) 0.15655(10) 0.0248(3) Uani d . . . 1 . .
O O3 0.29771(13) 0.59914(7) 0.10926(9) 0.0226(3) Uani d . . . 1 . .
O O4 0.29134(13) 0.59740(7) 0.27498(10) 0.0233(3) Uani d . . . 1 . .
O O5 0.60597(14) 0.33039(8) 0.29845(11) 0.0274(3) Uani d . . . 1 . .
O O6 0.38664(12) 0.46254(7) 0.02322(9) 0.0216(3) Uani d . . . 1 . .
O O7 0.90436(12) 0.46333(7) 0.63326(9) 0.0182(2) Uani d . . . 1 . .
O O8 0.94323(11) 0.57933(7) 0.45073(9) 0.0197(3) Uani d . . . 1 . .
O O9 0.72821(11) 0.48705(7) 0.52327(9) 0.0174(2) Uani d . . . 1 . .
O O10 0.78668(14) 0.59447(8) 0.82034(10) 0.0289(3) Uani d . . . 1 . .
O O11 0.66221(12) 0.51219(7) 0.72700(9) 0.0189(3) Uani d . . . 1 . .
O O12 0.95562(13) 0.70234(7) 0.44969(10) 0.0246(3) Uani d . . . 1 . .
N N1 0.54495(14) 0.50164(8) 0.33095(11) 0.0168(3) Uani d . . . 1 . .
H H2A 0.607179 0.524427 0.368962 0.02 Uiso calc U . R 1 . .
N N2 0.78831(13) 0.70685(8) 0.64057(11) 0.0165(3) Uani d . . . 1 . .
H H1A 0.747681 0.747604 0.651245 0.02 Uiso calc U . R 1 . .
C C1 0.1067(2) 0.47172(12) -0.07195(16) 0.0352(5) Uani d . . . 1 . .
H H1 0.069407 0.51197 -0.037743 0.053 Uiso calc U . R 1 . .
H H3 0.046405 0.456507 -0.130002 0.053 Uiso calc U . R 1 . .
H H4 0.18643 0.488307 -0.093728 0.053 Uiso calc U . R 1 . .
C C2 0.13426(18) 0.40714(11) -0.00115(14) 0.0232(4) Uani d . . . 1 . .
C C3 0.32920(16) 0.45969(9) 0.09318(13) 0.0170(3) Uani d . . . 1 . .
C C4 0.37706(16) 0.49123(9) 0.19684(13) 0.0163(3) Uani d . . . 1 . .
C C5 0.52823(16) 0.49888(10) 0.22125(12) 0.0165(3) Uani d . . . 1 . .
C C6 0.60226(16) 0.43209(10) 0.18408(13) 0.0191(3) Uani d . . . 1 . .
H H26 0.584962 0.431311 0.109704 0.023 Uiso calc U . R 1 . .
C C7 0.56067(17) 0.35905(10) 0.22169(14) 0.0204(4) Uani d . . . 1 . .
C C8 0.4182(2) 0.25977(12) 0.18844(18) 0.0364(5) Uani d . . . 1 . .
H H25 0.489861 0.226987 0.211544 0.055 Uiso calc U . R 1 . .
H H24 0.363413 0.236902 0.132512 0.055 Uiso calc U . R 1 . .
H H2 0.368495 0.268739 0.242906 0.055 Uiso calc U . R 1 . .
C C9 0.31613(16) 0.56940(10) 0.20002(13) 0.0176(3) Uani d . . . 1 . .
C C10 0.2448(2) 0.67483(11) 0.09377(15) 0.0297(4) Uani d . . . 1 . .
C C11 0.1109(2) 0.67678(14) 0.1223(2) 0.0412(5) Uani d . . . 1 . .
H H6 0.061169 0.635389 0.091103 0.062 Uiso calc U . R 1 . .
H H5 0.069057 0.722944 0.099359 0.062 Uiso calc U . R 1 . .
H H7 0.116055 0.673258 0.194816 0.062 Uiso calc U . R 1 . .
C C12 0.2411(3) 0.68458(14) -0.01743(18) 0.0482(7) Uani d . . . 1 . .
H H8 0.327414 0.678459 -0.034765 0.072 Uiso calc U . R 1 . .
H H10 0.209545 0.733832 -0.036753 0.072 Uiso calc U . R 1 . .
H H9 0.18412 0.647765 -0.052729 0.072 Uiso calc U . R 1 . .
C C13 0.3345(3) 0.72932(12) 0.15218(19) 0.0376(5) Uani d . . . 1 . .
H H13 0.336859 0.720307 0.223605 0.056 Uiso calc U . R 1 . .
H H11 0.304052 0.779351 0.1364 0.056 Uiso calc U . R 1 . .
H H12 0.420543 0.723536 0.134282 0.056 Uiso calc U . R 1 . .
C C14 0.74728(17) 0.44134(11) 0.21494(15) 0.0247(4) Uani d . . . 1 . .
H H23 0.766718 0.441959 0.288486 0.03 Uiso calc U . R 1 . .
H H14 0.792346 0.398971 0.190303 0.03 Uiso calc U . R 1 . .
C C15 0.79576(18) 0.51217(12) 0.17333(15) 0.0262(4) Uani d . . . 1 . .
H H22 0.784769 0.509249 0.099769 0.031 Uiso calc U . R 1 . .
H H21 0.888148 0.517676 0.197516 0.031 Uiso calc U . R 1 . .
C C16 0.72434(18) 0.57920(11) 0.20448(14) 0.0237(4) Uani d . . . 1 . .
H H20 0.744694 0.584394 0.278388 0.028 Uiso calc U . R 1 . .
C C17 0.7659(2) 0.64981(13) 0.15698(17) 0.0327(5) Uani d . . . 1 . .
H H15 0.856175 0.659457 0.181249 0.049 Uiso calc U . R 1 . .
H H16 0.713891 0.690931 0.174856 0.049 Uiso calc U . R 1 . .
H H17 0.754241 0.644227 0.084431 0.049 Uiso calc U . R 1 . .
C C18 0.57975(17) 0.56898(10) 0.17833(13) 0.0194(3) Uani d . . . 1 . .
H H19 0.557588 0.568005 0.104969 0.023 Uiso calc U . R 1 . .
H H18 0.536359 0.6119 0.203235 0.023 Uiso calc U . R 1 . .
C C19 0.44635(16) 0.46235(9) 0.36481(13) 0.0157(3) Uani d . . . 1 . .
C C20 0.44104(16) 0.43858(10) 0.46152(13) 0.0181(3) Uani d . . . 1 . .
H H28 0.510474 0.446561 0.513044 0.022 Uiso calc U . R 1 . .
C C21 0.33102(17) 0.40282(9) 0.48032(13) 0.0179(3) Uani d . . . 1 . .
H H29 0.325127 0.385991 0.54576 0.021 Uiso calc U . R 1 . .
C C22 0.22893(16) 0.39116(9) 0.40471(14) 0.0184(3) Uani d . . . 1 . .
H H31 0.154569 0.366519 0.419237 0.022 Uiso calc U . R 1 . .
C C23 0.23506(16) 0.41539(9) 0.30785(13) 0.0174(3) Uani d . . . 1 . .
H H30 0.165366 0.407791 0.256422 0.021 Uiso calc U . R 1 . .
C C24 0.34474(16) 0.45070(9) 0.28835(12) 0.0158(3) Uani d . . . 1 . .
C C25 0.0125(2) 0.38067(13) 0.03528(17) 0.0331(5) Uani d . . . 1 . .
H H35 0.032646 0.339565 0.081439 0.05 Uiso calc U . R 1 . .
H H34 -0.048732 0.364509 -0.021653 0.05 Uiso calc U . R 1 . .
H H33 -0.024785 0.420878 0.069538 0.05 Uiso calc U . R 1 . .
C C26 0.2009(2) 0.34411(12) -0.04586(17) 0.0308(4) Uani d . . . 1 . .
H H37 0.278491 0.362281 -0.069563 0.046 Uiso calc U . R 1 . .
H H38 0.143447 0.323074 -0.101769 0.046 Uiso calc U . R 1 . .
H H36 0.223876 0.306289 0.004892 0.046 Uiso calc U . R 1 . .
C C27 0.90296(18) 0.37379(10) 0.49242(14) 0.0219(4) Uani d . . . 1 . .
H H52 0.812087 0.376719 0.465272 0.033 Uiso calc U . R 1 . .
H H51 0.936217 0.325398 0.477724 0.033 Uiso calc U . R 1 . .
H H39 0.950136 0.41193 0.462025 0.033 Uiso calc U . R 1 . .
C C28 0.91915(18) 0.38512(10) 0.60449(14) 0.0205(4) Uani d . . . 1 . .
C C29 0.80856(15) 0.50518(9) 0.59052(12) 0.0149(3) Uani d . . . 1 . .
C C30 0.81136(15) 0.57888(9) 0.64545(12) 0.0151(3) Uani d . . . 1 . .
C C31 0.73243(16) 0.64245(9) 0.58462(12) 0.0148(3) Uani d . . . 1 . .
C C32 0.75563(16) 0.64504(10) 0.47295(12) 0.0163(3) Uani d . . . 1 . .
H H75 0.717268 0.599625 0.439749 0.02 Uiso calc U . R 1 . .
C C33 0.89491(16) 0.64722(10) 0.45807(12) 0.0168(3) Uani d . . . 1 . .
C C34 1.07769(18) 0.57720(12) 0.44065(17) 0.0291(4) Uani d . . . 1 . .
H H40 1.091318 0.6023 0.379166 0.044 Uiso calc U . R 1 . .
H H41 1.105631 0.526024 0.438196 0.044 Uiso calc U . R 1 . .
H H76 1.127159 0.601844 0.497776 0.044 Uiso calc U . R 1 . .
C C35 0.93978(16) 0.61651(9) 0.67533(12) 0.0159(3) Uani d . . . 1 . .
C C36 1.06140(16) 0.58963(10) 0.70555(13) 0.0195(3) Uani d . . . 1 . .
H H47 1.076974 0.53826 0.708287 0.023 Uiso calc U . R 1 . .
C C37 1.16102(17) 0.63941(11) 0.73199(14) 0.0231(4) Uani d . . . 1 . .
H H42 1.245488 0.621795 0.751399 0.028 Uiso calc U . R 1 . .
C C38 1.13746(18) 0.71459(11) 0.73012(14) 0.0233(4) Uani d . . . 1 . .
H H43 1.206242 0.747745 0.748107 0.028 Uiso calc U . R 1 . .
C C39 1.01503(18) 0.74182(10) 0.70238(13) 0.0195(3) Uani d . . . 1 . .
H H44 0.998578 0.793072 0.70296 0.023 Uiso calc U . R 1 . .
C C40 0.91690(16) 0.69191(10) 0.67367(12) 0.0166(3) Uani d . . . 1 . .
C C41 1.0572(2) 0.36967(12) 0.64954(17) 0.0339(5) Uani d . . . 1 . .
H H50 1.114489 0.40274 0.619885 0.051 Uiso calc U . R 1 . .
H H49 1.078683 0.318659 0.636013 0.051 Uiso calc U . R 1 . .
H H48 1.067245 0.377683 0.721632 0.051 Uiso calc U . R 1 . .
C C42 0.8248(2) 0.34041(11) 0.65272(17) 0.0340(5) Uani d . . . 1 . .
H H53 0.836994 0.350011 0.724499 0.051 Uiso calc U . R 1 . .
H H55 0.838334 0.288112 0.640985 0.051 Uiso calc U . R 1 . .
H H54 0.737575 0.354064 0.62402 0.051 Uiso calc U . R 1 . .
C C43 0.75307(16) 0.56375(9) 0.74292(13) 0.0173(3) Uani d . . . 1 . .
C C44 0.58983(18) 0.48902(11) 0.80785(14) 0.0228(4) Uani d . . . 1 . .
C C45 0.5219(2) 0.55453(13) 0.84640(18) 0.0357(5) Uani d . . . 1 . .
H H58 0.585412 0.588543 0.880529 0.054 Uiso calc U . R 1 . .
H H56 0.46556 0.537473 0.893078 0.054 Uiso calc U . R 1 . .
H H57 0.471113 0.579706 0.790388 0.054 Uiso calc U . R 1 . .
C C46 0.4951(2) 0.43459(15) 0.75555(17) 0.0409(6) Uani d . . . 1 . .
H H61 0.439025 0.459537 0.702162 0.061 Uiso calc U . R 1 . .
H H60 0.44361 0.413969 0.803421 0.061 Uiso calc U . R 1 . .
H H59 0.54129 0.395008 0.727161 0.061 Uiso calc U . R 1 . .
C C47 0.6806(2) 0.45209(12) 0.88941(15) 0.0289(4) Uani d . . . 1 . .
H H63 0.725619 0.412115 0.860808 0.043 Uiso calc U . R 1 . .
H H62 0.632013 0.432192 0.939701 0.043 Uiso calc U . R 1 . .
H H64 0.742746 0.488062 0.920477 0.043 Uiso calc U . R 1 . .
C C48 0.58774(16) 0.63880(10) 0.58550(13) 0.0174(3) Uani d . . . 1 . .
H H73 0.571007 0.638299 0.655438 0.021 Uiso calc U . R 1 . .
H H74 0.554942 0.592173 0.554211 0.021 Uiso calc U . R 1 . .
C C49 0.51407(16) 0.70287(10) 0.53085(14) 0.0200(3) Uani d . . . 1 . .
H H72 0.542213 0.749537 0.566145 0.024 Uiso calc U . R 1 . .
C C50 0.54273(17) 0.70782(10) 0.42400(14) 0.0220(4) Uani d . . . 1 . .
H H66 0.506048 0.664511 0.386141 0.026 Uiso calc U . R 1 . .
H H65 0.501382 0.752236 0.392008 0.026 Uiso calc U . R 1 . .
C C51 0.68608(17) 0.71115(10) 0.41983(13) 0.0197(3) Uani d . . . 1 . .
H H67 0.721374 0.757058 0.451723 0.024 Uiso calc U . R 1 . .
H H68 0.700984 0.711856 0.349451 0.024 Uiso calc U . R 1 . .
C C52 0.37123(18) 0.69285(12) 0.53323(16) 0.0295(4) Uani d . . . 1 . .
H H69 0.324706 0.735276 0.501899 0.044 Uiso calc U . R 1 . .
H H71 0.355477 0.688714 0.602449 0.044 Uiso calc U . R 1 . .
H H70 0.341761 0.64813 0.496884 0.044 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C3 . 1.340(2) ?
O1 C2 . 1.482(2) ?
O2 C7 . 1.350(2) ?
O2 C8 . 1.445(2) ?
O3 C9 . 1.334(2) ?
O3 C10 . 1.492(2) ?
O4 C9 . 1.200(2) ?
O5 C7 . 1.202(2) ?
O6 C3 . 1.199(2) ?
O7 C29 . 1.333(2) ?
O7 C28 . 1.491(2) ?
O8 C33 . 1.347(2) ?
O8 C34 . 1.448(2) ?
O9 C29 . 1.201(2) ?
O10 C43 . 1.199(2) ?
O11 C43 . 1.339(2) ?
O11 C44 . 1.485(2) ?
O12 C33 . 1.206(2) ?
N1 C19 . 1.395(2) ?
N1 C5 . 1.475(2) ?
N1 H2A . 0.88 ?
N2 C40 . 1.396(2) ?
N2 C31 . 1.475(2) ?
N2 H1A . 0.88 ?
C1 C2 . 1.521(3) ?
C1 H1 . 0.98 ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C2 C26 . 1.518(3) ?
C2 C25 . 1.521(3) ?
C3 C4 . 1.537(2) ?
C4 C24 . 1.525(2) ?
C4 C9 . 1.566(2) ?
C4 C5 . 1.591(2) ?
C5 C18 . 1.535(2) ?
C5 C6 . 1.568(2) ?
C6 C7 . 1.513(2) ?
C6 C14 . 1.540(2) ?
C6 H26 . 1.0 ?
C8 H25 . 0.98 ?
C8 H24 . 0.98 ?
C8 H2 . 0.98 ?
C10 C12 . 1.515(3) ?
C10 C13 . 1.516(3) ?
C10 C11 . 1.520(3) ?
C11 H6 . 0.98 ?
C11 H5 . 0.98 ?
C11 H7 . 0.98 ?
C12 H8 . 0.98 ?
C12 H10 . 0.98 ?
C12 H9 . 0.98 ?
C13 H13 . 0.98 ?
C13 H11 . 0.98 ?
C13 H12 . 0.98 ?
C14 C15 . 1.526(3) ?
C14 H23 . 0.99 ?
C14 H14 . 0.99 ?
C15 C16 . 1.527(3) ?
C15 H22 . 0.99 ?
C15 H21 . 0.99 ?
C16 C18 . 1.530(2) ?
C16 C17 . 1.531(3) ?
C16 H20 . 1.0 ?
C17 H15 . 0.98 ?
C17 H16 . 0.98 ?
C17 H17 . 0.98 ?
C18 H19 . 0.99 ?
C18 H18 . 0.99 ?
C19 C20 . 1.391(2) ?
C19 C24 . 1.399(2) ?
C20 C21 . 1.388(2) ?
C20 H28 . 0.95 ?
C21 C22 . 1.395(3) ?
C21 H29 . 0.95 ?
C22 C23 . 1.397(3) ?
C22 H31 . 0.95 ?
C23 C24 . 1.384(2) ?
C23 H30 . 0.95 ?
C25 H35 . 0.98 ?
C25 H34 . 0.98 ?
C25 H33 . 0.98 ?
C26 H37 . 0.98 ?
C26 H38 . 0.98 ?
C26 H36 . 0.98 ?
C27 C28 . 1.520(3) ?
C27 H52 . 0.98 ?
C27 H51 . 0.98 ?
C27 H39 . 0.98 ?
C28 C42 . 1.508(3) ?
C28 C41 . 1.526(3) ?
C29 C30 . 1.534(2) ?
C30 C35 . 1.523(2) ?
C30 C43 . 1.561(2) ?
C30 C31 . 1.588(2) ?
C31 C48 . 1.533(2) ?
C31 C32 . 1.570(2) ?
C32 C33 . 1.515(2) ?
C32 C51 . 1.536(2) ?
C32 H75 . 1.0 ?
C34 H40 . 0.98 ?
C34 H41 . 0.98 ?
C34 H76 . 0.98 ?
C35 C36 . 1.382(2) ?
C35 C40 . 1.394(2) ?
C36 C37 . 1.397(3) ?
C36 H47 . 0.95 ?
C37 C38 . 1.392(3) ?
C37 H42 . 0.95 ?
C38 C39 . 1.387(3) ?
C38 H43 . 0.95 ?
C39 C40 . 1.393(2) ?
C39 H44 . 0.95 ?
C41 H50 . 0.98 ?
C41 H49 . 0.98 ?
C41 H48 . 0.98 ?
C42 H53 . 0.98 ?
C42 H55 . 0.98 ?
C42 H54 . 0.98 ?
C44 C46 . 1.512(3) ?
C44 C47 . 1.515(3) ?
C44 C45 . 1.523(3) ?
C45 H58 . 0.98 ?
C45 H56 . 0.98 ?
C45 H57 . 0.98 ?
C46 H61 . 0.98 ?
C46 H60 . 0.98 ?
C46 H59 . 0.98 ?
C47 H63 . 0.98 ?
C47 H62 . 0.98 ?
C47 H64 . 0.98 ?
C48 C49 . 1.534(2) ?
C48 H73 . 0.99 ?
C48 H74 . 0.99 ?
C49 C50 . 1.526(3) ?
C49 C52 . 1.526(2) ?
C49 H72 . 1.0 ?
C50 C51 . 1.526(2) ?
C50 H66 . 0.99 ?
C50 H65 . 0.99 ?
C51 H67 . 0.99 ?
C51 H68 . 0.99 ?
C52 H69 . 0.98 ?
C52 H71 . 0.98 ?
C52 H70 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 O1 C2 . . 121.20(14) ?
C7 O2 C8 . . 114.83(15) ?
C9 O3 C10 . . 120.52(14) ?
C29 O7 C28 . . 122.28(13) ?
C33 O8 C34 . . 114.78(14) ?
C43 O11 C44 . . 120.88(14) ?
C19 N1 C5 . . 109.11(13) ?
C19 N1 H2A . . 125.4 ?
C5 N1 H2A . . 125.4 ?
C40 N2 C31 . . 108.11(14) ?
C40 N2 H1A . . 125.9 ?
C31 N2 H1A . . 125.9 ?
C2 C1 H1 . . 109.5 ?
C2 C1 H3 . . 109.5 ?
H1 C1 H3 . . 109.5 ?
C2 C1 H4 . . 109.5 ?
H1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O1 C2 C26 . . 110.83(15) ?
O1 C2 C1 . . 109.04(15) ?
C26 C2 C1 . . 113.00(18) ?
O1 C2 C25 . . 101.95(15) ?
C26 C2 C25 . . 110.63(17) ?
C1 C2 C25 . . 110.84(18) ?
O6 C3 O1 . . 125.90(16) ?
O6 C3 C4 . . 124.82(16) ?
O1 C3 C4 . . 109.15(14) ?
C24 C4 C3 . . 118.80(14) ?
C24 C4 C9 . . 106.09(13) ?
C3 C4 C9 . . 106.39(14) ?
C24 C4 C5 . . 101.99(13) ?
C3 C4 C5 . . 114.41(14) ?
C9 C4 C5 . . 108.62(14) ?
N1 C5 C18 . . 110.90(14) ?
N1 C5 C6 . . 110.95(14) ?
C18 C5 C6 . . 107.64(13) ?
N1 C5 C4 . . 100.70(13) ?
C18 C5 C4 . . 113.19(14) ?
C6 C5 C4 . . 113.41(14) ?
C7 C6 C14 . . 109.30(15) ?
C7 C6 C5 . . 113.06(14) ?
C14 C6 C5 . . 110.52(14) ?
C7 C6 H26 . . 107.9 ?
C14 C6 H26 . . 107.9 ?
C5 C6 H26 . . 107.9 ?
O5 C7 O2 . . 123.63(17) ?
O5 C7 C6 . . 125.12(17) ?
O2 C7 C6 . . 111.23(15) ?
O2 C8 H25 . . 109.5 ?
O2 C8 H24 . . 109.5 ?
H25 C8 H24 . . 109.5 ?
O2 C8 H2 . . 109.5 ?
H25 C8 H2 . . 109.5 ?
H24 C8 H2 . . 109.5 ?
O4 C9 O3 . . 126.12(16) ?
O4 C9 C4 . . 123.38(16) ?
O3 C9 C4 . . 110.50(14) ?
O3 C10 C12 . . 101.81(16) ?
O3 C10 C13 . . 109.74(17) ?
C12 C10 C13 . . 111.7(2) ?
O3 C10 C11 . . 109.25(17) ?
C12 C10 C11 . . 111.0(2) ?
C13 C10 C11 . . 112.78(19) ?
C10 C11 H6 . . 109.5 ?
C10 C11 H5 . . 109.5 ?
H6 C11 H5 . . 109.5 ?
C10 C11 H7 . . 109.5 ?
H6 C11 H7 . . 109.5 ?
H5 C11 H7 . . 109.5 ?
C10 C12 H8 . . 109.5 ?
C10 C12 H10 . . 109.5 ?
H8 C12 H10 . . 109.5 ?
C10 C12 H9 . . 109.5 ?
H8 C12 H9 . . 109.5 ?
H10 C12 H9 . . 109.5 ?
C10 C13 H13 . . 109.5 ?
C10 C13 H11 . . 109.5 ?
H13 C13 H11 . . 109.5 ?
C10 C13 H12 . . 109.5 ?
H13 C13 H12 . . 109.5 ?
H11 C13 H12 . . 109.5 ?
C15 C14 C6 . . 111.45(16) ?
C15 C14 H23 . . 109.3 ?
C6 C14 H23 . . 109.3 ?
C15 C14 H14 . . 109.3 ?
C6 C14 H14 . . 109.3 ?
H23 C14 H14 . . 108.0 ?
C14 C15 C16 . . 111.62(15) ?
C14 C15 H22 . . 109.3 ?
C16 C15 H22 . . 109.3 ?
C14 C15 H21 . . 109.3 ?
C16 C15 H21 . . 109.3 ?
H22 C15 H21 . . 108.0 ?
C15 C16 C18 . . 110.82(15) ?
C15 C16 C17 . . 111.88(16) ?
C18 C16 C17 . . 109.97(17) ?
C15 C16 H20 . . 108.0 ?
C18 C16 H20 . . 108.0 ?
C17 C16 H20 . . 108.0 ?
C16 C17 H15 . . 109.5 ?
C16 C17 H16 . . 109.5 ?
H15 C17 H16 . . 109.5 ?
C16 C17 H17 . . 109.5 ?
H15 C17 H17 . . 109.5 ?
H16 C17 H17 . . 109.5 ?
C16 C18 C5 . . 114.19(15) ?
C16 C18 H19 . . 108.7 ?
C5 C18 H19 . . 108.7 ?
C16 C18 H18 . . 108.7 ?
C5 C18 H18 . . 108.7 ?
H19 C18 H18 . . 107.6 ?
C20 C19 N1 . . 127.09(15) ?
C20 C19 C24 . . 121.52(15) ?
N1 C19 C24 . . 111.35(15) ?
C21 C20 C19 . . 117.85(16) ?
C21 C20 H28 . . 121.1 ?
C19 C20 H28 . . 121.1 ?
C20 C21 C22 . . 121.11(16) ?
C20 C21 H29 . . 119.4 ?
C22 C21 H29 . . 119.4 ?
C21 C22 C23 . . 120.62(16) ?
C21 C22 H31 . . 119.7 ?
C23 C22 H31 . . 119.7 ?
C24 C23 C22 . . 118.64(16) ?
C24 C23 H30 . . 120.7 ?
C22 C23 H30 . . 120.7 ?
C23 C24 C19 . . 120.27(15) ?
C23 C24 C4 . . 132.20(15) ?
C19 C24 C4 . . 107.05(14) ?
C2 C25 H35 . . 109.5 ?
C2 C25 H34 . . 109.5 ?
H35 C25 H34 . . 109.5 ?
C2 C25 H33 . . 109.5 ?
H35 C25 H33 . . 109.5 ?
H34 C25 H33 . . 109.5 ?
C2 C26 H37 . . 109.5 ?
C2 C26 H38 . . 109.5 ?
H37 C26 H38 . . 109.5 ?
C2 C26 H36 . . 109.5 ?
H37 C26 H36 . . 109.5 ?
H38 C26 H36 . . 109.5 ?
C28 C27 H52 . . 109.5 ?
C28 C27 H51 . . 109.5 ?
H52 C27 H51 . . 109.5 ?
C28 C27 H39 . . 109.5 ?
H52 C27 H39 . . 109.5 ?
H51 C27 H39 . . 109.5 ?
O7 C28 C42 . . 107.57(15) ?
O7 C28 C27 . . 112.99(14) ?
C42 C28 C27 . . 111.95(16) ?
O7 C28 C41 . . 101.61(14) ?
C42 C28 C41 . . 112.38(18) ?
C27 C28 C41 . . 109.91(16) ?
O9 C29 O7 . . 125.79(15) ?
O9 C29 C30 . . 124.92(15) ?
O7 C29 C30 . . 109.17(14) ?
C35 C30 C29 . . 118.56(14) ?
C35 C30 C43 . . 107.34(13) ?
C29 C30 C43 . . 105.94(13) ?
C35 C30 C31 . . 101.09(13) ?
C29 C30 C31 . . 114.41(14) ?
C43 C30 C31 . . 109.12(13) ?
N2 C31 C48 . . 110.94(13) ?
N2 C31 C32 . . 111.53(13) ?
C48 C31 C32 . . 107.59(13) ?
N2 C31 C30 . . 99.80(13) ?
C48 C31 C30 . . 114.53(13) ?
C32 C31 C30 . . 112.39(13) ?
C33 C32 C51 . . 109.03(14) ?
C33 C32 C31 . . 114.70(14) ?
C51 C32 C31 . . 110.28(14) ?
C33 C32 H75 . . 107.5 ?
C51 C32 H75 . . 107.5 ?
C31 C32 H75 . . 107.5 ?
O12 C33 O8 . . 123.03(16) ?
O12 C33 C32 . . 125.09(16) ?
O8 C33 C32 . . 111.82(14) ?
O8 C34 H40 . . 109.5 ?
O8 C34 H41 . . 109.5 ?
H40 C34 H41 . . 109.5 ?
O8 C34 H76 . . 109.5 ?
H40 C34 H76 . . 109.5 ?
H41 C34 H76 . . 109.5 ?
C36 C35 C40 . . 120.38(16) ?
C36 C35 C30 . . 132.49(16) ?
C40 C35 C30 . . 107.05(15) ?
C35 C36 C37 . . 118.77(17) ?
C35 C36 H47 . . 120.6 ?
C37 C36 H47 . . 120.6 ?
C38 C37 C36 . . 120.51(17) ?
C38 C37 H42 . . 119.7 ?
C36 C37 H42 . . 119.7 ?
C39 C38 C37 . . 120.97(17) ?
C39 C38 H43 . . 119.5 ?
C37 C38 H43 . . 119.5 ?
C38 C39 C40 . . 118.13(17) ?
C38 C39 H44 . . 120.9 ?
C40 C39 H44 . . 120.9 ?
C39 C40 C35 . . 121.20(16) ?
C39 C40 N2 . . 127.95(16) ?
C35 C40 N2 . . 110.85(15) ?
C28 C41 H50 . . 109.5 ?
C28 C41 H49 . . 109.5 ?
H50 C41 H49 . . 109.5 ?
C28 C41 H48 . . 109.5 ?
H50 C41 H48 . . 109.5 ?
H49 C41 H48 . . 109.5 ?
C28 C42 H53 . . 109.5 ?
C28 C42 H55 . . 109.5 ?
H53 C42 H55 . . 109.5 ?
C28 C42 H54 . . 109.5 ?
H53 C42 H54 . . 109.5 ?
H55 C42 H54 . . 109.5 ?
O10 C43 O11 . . 125.82(16) ?
O10 C43 C30 . . 123.83(16) ?
O11 C43 C30 . . 110.34(14) ?
O11 C44 C46 . . 102.47(15) ?
O11 C44 C47 . . 109.08(15) ?
C46 C44 C47 . . 111.08(18) ?
O11 C44 C45 . . 110.40(15) ?
C46 C44 C45 . . 111.22(19) ?
C47 C44 C45 . . 112.16(17) ?
C44 C45 H58 . . 109.5 ?
C44 C45 H56 . . 109.5 ?
H58 C45 H56 . . 109.5 ?
C44 C45 H57 . . 109.5 ?
H58 C45 H57 . . 109.5 ?
H56 C45 H57 . . 109.5 ?
C44 C46 H61 . . 109.5 ?
C44 C46 H60 . . 109.5 ?
H61 C46 H60 . . 109.5 ?
C44 C46 H59 . . 109.5 ?
H61 C46 H59 . . 109.5 ?
H60 C46 H59 . . 109.5 ?
C44 C47 H63 . . 109.5 ?
C44 C47 H62 . . 109.5 ?
H63 C47 H62 . . 109.5 ?
C44 C47 H64 . . 109.5 ?
H63 C47 H64 . . 109.5 ?
H62 C47 H64 . . 109.5 ?
C31 C48 C49 . . 113.67(14) ?
C31 C48 H73 . . 108.8 ?
C49 C48 H73 . . 108.8 ?
C31 C48 H74 . . 108.8 ?
C49 C48 H74 . . 108.8 ?
H73 C48 H74 . . 107.7 ?
C50 C49 C52 . . 111.00(15) ?
C50 C49 C48 . . 110.40(14) ?
C52 C49 C48 . . 109.53(15) ?
C50 C49 H72 . . 108.6 ?
C52 C49 H72 . . 108.6 ?
C48 C49 H72 . . 108.6 ?
C51 C50 C49 . . 111.74(14) ?
C51 C50 H66 . . 109.3 ?
C49 C50 H66 . . 109.3 ?
C51 C50 H65 . . 109.3 ?
C49 C50 H65 . . 109.3 ?
H66 C50 H65 . . 107.9 ?
C50 C51 C32 . . 111.28(15) ?
C50 C51 H67 . . 109.4 ?
C32 C51 H67 . . 109.4 ?
C50 C51 H68 . . 109.4 ?
C32 C51 H68 . . 109.4 ?
H67 C51 H68 . . 108.0 ?
C49 C52 H69 . . 109.5 ?
C49 C52 H71 . . 109.5 ?
H69 C52 H71 . . 109.5 ?
C49 C52 H70 . . 109.5 ?
H69 C52 H70 . . 109.5 ?
H71 C52 H70 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 O1 C2 C26 . . . . 60.5(2) ?
C3 O1 C2 C1 . . . . -64.5(2) ?
C3 O1 C2 C25 . . . . 178.28(16) ?
C2 O1 C3 O6 . . . . -3.4(3) ?
C2 O1 C3 C4 . . . . 172.68(14) ?
O6 C3 C4 C24 . . . . -144.89(17) ?
O1 C3 C4 C24 . . . . 39.0(2) ?
O6 C3 C4 C9 . . . . 95.68(19) ?
O1 C3 C4 C9 . . . . -80.41(16) ?
O6 C3 C4 C5 . . . . -24.2(2) ?
O1 C3 C4 C5 . . . . 159.66(14) ?
C19 N1 C5 C18 . . . . 149.04(14) ?
C19 N1 C5 C6 . . . . -91.38(16) ?
C19 N1 C5 C4 . . . . 28.97(17) ?
C24 C4 C5 N1 . . . . -29.61(16) ?
C3 C4 C5 N1 . . . . -159.19(14) ?
C9 C4 C5 N1 . . . . 82.13(15) ?
C24 C4 C5 C18 . . . . -148.03(14) ?
C3 C4 C5 C18 . . . . 82.40(18) ?
C9 C4 C5 C18 . . . . -36.28(18) ?
C24 C4 C5 C6 . . . . 88.96(16) ?
C3 C4 C5 C6 . . . . -40.6(2) ?
C9 C4 C5 C6 . . . . -159.29(14) ?
N1 C5 C6 C7 . . . . 58.28(19) ?
C18 C5 C6 C7 . . . . 179.78(15) ?
C4 C5 C6 C7 . . . . -54.20(19) ?
N1 C5 C6 C14 . . . . -64.60(18) ?
C18 C5 C6 C14 . . . . 56.91(18) ?
C4 C5 C6 C14 . . . . -177.08(14) ?
C8 O2 C7 O5 . . . . 3.5(3) ?
C8 O2 C7 C6 . . . . -177.87(16) ?
C14 C6 C7 O5 . . . . 34.5(2) ?
C5 C6 C7 O5 . . . . -89.1(2) ?
C14 C6 C7 O2 . . . . -144.18(15) ?
C5 C6 C7 O2 . . . . 92.27(17) ?
C10 O3 C9 O4 . . . . 1.7(3) ?
C10 O3 C9 C4 . . . . -177.83(15) ?
C24 C4 C9 O4 . . . . 23.0(2) ?
C3 C4 C9 O4 . . . . 150.40(17) ?
C5 C4 C9 O4 . . . . -85.99(19) ?
C24 C4 C9 O3 . . . . -157.47(14) ?
C3 C4 C9 O3 . . . . -30.06(18) ?
C5 C4 C9 O3 . . . . 93.55(16) ?
C9 O3 C10 C12 . . . . 179.95(19) ?
C9 O3 C10 C13 . . . . 61.5(2) ?
C9 O3 C10 C11 . . . . -62.6(2) ?
C7 C6 C14 C15 . . . . 176.49(15) ?
C5 C6 C14 C15 . . . . -58.47(19) ?
C6 C14 C15 C16 . . . . 56.0(2) ?
C14 C15 C16 C18 . . . . -52.8(2) ?
C14 C15 C16 C17 . . . . -175.96(17) ?
C15 C16 C18 C5 . . . . 54.9(2) ?
C17 C16 C18 C5 . . . . 179.16(15) ?
N1 C5 C18 C16 . . . . 65.28(19) ?
C6 C5 C18 C16 . . . . -56.26(18) ?
C4 C5 C18 C16 . . . . 177.59(14) ?
C5 N1 C19 C20 . . . . 165.41(17) ?
C5 N1 C19 C24 . . . . -16.94(19) ?
N1 C19 C20 C21 . . . . 177.27(16) ?
C24 C19 C20 C21 . . . . -0.2(2) ?
C19 C20 C21 C22 . . . . -0.1(3) ?
C20 C21 C22 C23 . . . . -0.1(3) ?
C21 C22 C23 C24 . . . . 0.4(3) ?
C22 C23 C24 C19 . . . . -0.7(2) ?
C22 C23 C24 C4 . . . . -171.69(17) ?
C20 C19 C24 C23 . . . . 0.6(3) ?
N1 C19 C24 C23 . . . . -177.24(15) ?
C20 C19 C24 C4 . . . . 173.60(15) ?
N1 C19 C24 C4 . . . . -4.19(19) ?
C3 C4 C24 C23 . . . . -39.9(3) ?
C9 C4 C24 C23 . . . . 79.7(2) ?
C5 C4 C24 C23 . . . . -166.70(18) ?
C3 C4 C24 C19 . . . . 148.20(15) ?
C9 C4 C24 C19 . . . . -92.22(16) ?
C5 C4 C24 C19 . . . . 21.42(17) ?
C29 O7 C28 C42 . . . . -77.7(2) ?
C29 O7 C28 C27 . . . . 46.4(2) ?
C29 O7 C28 C41 . . . . 164.11(16) ?
C28 O7 C29 O9 . . . . -3.2(3) ?
C28 O7 C29 C30 . . . . 172.97(14) ?
O9 C29 C30 C35 . . . . -140.95(17) ?
O7 C29 C30 C35 . . . . 42.82(19) ?
O9 C29 C30 C43 . . . . 98.49(19) ?
O7 C29 C30 C43 . . . . -77.74(16) ?
O9 C29 C30 C31 . . . . -21.8(2) ?
O7 C29 C30 C31 . . . . 162.00(13) ?
C40 N2 C31 C48 . . . . 155.04(14) ?
C40 N2 C31 C32 . . . . -85.04(16) ?
C40 N2 C31 C30 . . . . 33.89(15) ?
C35 C30 C31 N2 . . . . -33.71(14) ?
C29 C30 C31 N2 . . . . -162.32(13) ?
C43 C30 C31 N2 . . . . 79.21(15) ?
C35 C30 C31 C48 . . . . -152.24(14) ?
C29 C30 C31 C48 . . . . 79.15(17) ?
C43 C30 C31 C48 . . . . -39.31(19) ?
C35 C30 C31 C32 . . . . 84.58(15) ?
C29 C30 C31 C32 . . . . -44.03(18) ?
C43 C30 C31 C32 . . . . -162.49(13) ?
N2 C31 C32 C33 . . . . 59.32(18) ?
C48 C31 C32 C33 . . . . -178.80(14) ?
C30 C31 C32 C33 . . . . -51.81(19) ?
N2 C31 C32 C51 . . . . -64.23(17) ?
C48 C31 C32 C51 . . . . 57.66(17) ?
C30 C31 C32 C51 . . . . -175.36(14) ?
C34 O8 C33 O12 . . . . 5.2(2) ?
C34 O8 C33 C32 . . . . -177.48(15) ?
C51 C32 C33 O12 . . . . 31.6(2) ?
C31 C32 C33 O12 . . . . -92.6(2) ?
C51 C32 C33 O8 . . . . -145.70(14) ?
C31 C32 C33 O8 . . . . 90.09(17) ?
C29 C30 C35 C36 . . . . -34.1(3) ?
C43 C30 C35 C36 . . . . 85.7(2) ?
C31 C30 C35 C36 . . . . -160.02(18) ?
C29 C30 C35 C40 . . . . 149.42(15) ?
C43 C30 C35 C40 . . . . -90.73(16) ?
C31 C30 C35 C40 . . . . 23.53(16) ?
C40 C35 C36 C37 . . . . -1.5(3) ?
C30 C35 C36 C37 . . . . -177.56(17) ?
C35 C36 C37 C38 . . . . 1.5(3) ?
C36 C37 C38 C39 . . . . 0.2(3) ?
C37 C38 C39 C40 . . . . -1.8(3) ?
C38 C39 C40 C35 . . . . 1.8(3) ?
C38 C39 C40 N2 . . . . -178.11(17) ?
C36 C35 C40 C39 . . . . -0.2(3) ?
C30 C35 C40 C39 . . . . 176.81(15) ?
C36 C35 C40 N2 . . . . 179.78(15) ?
C30 C35 C40 N2 . . . . -3.26(19) ?
C31 N2 C40 C39 . . . . 159.11(17) ?
C31 N2 C40 C35 . . . . -20.82(19) ?
C44 O11 C43 O10 . . . . 1.6(3) ?
C44 O11 C43 C30 . . . . -178.67(14) ?
C35 C30 C43 O10 . . . . 18.7(2) ?
C29 C30 C43 O10 . . . . 146.29(18) ?
C31 C30 C43 O10 . . . . -90.1(2) ?
C35 C30 C43 O11 . . . . -161.10(14) ?
C29 C30 C43 O11 . . . . -33.50(18) ?
C31 C30 C43 O11 . . . . 90.14(16) ?
C43 O11 C44 C46 . . . . 176.92(17) ?
C43 O11 C44 C47 . . . . -65.3(2) ?
C43 O11 C44 C45 . . . . 58.4(2) ?
N2 C31 C48 C49 . . . . 65.01(18) ?
C32 C31 C48 C49 . . . . -57.24(18) ?
C30 C31 C48 C49 . . . . 177.04(14) ?
C31 C48 C49 C50 . . . . 55.73(19) ?
C31 C48 C49 C52 . . . . 178.24(15) ?
C52 C49 C50 C51 . . . . -175.04(16) ?
C48 C49 C50 C51 . . . . -53.4(2) ?
C49 C50 C51 C32 . . . . 56.3(2) ?
C33 C32 C51 C50 . . . . 174.61(14) ?
C31 C32 C51 C50 . . . . -58.61(18) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H2A O9 . 0.88 2.39 3.0323(19) 129.9 ?
C1 H4 O6 . 0.98 2.50 3.060(3) 115.9 ?
C6 H26 O6 . 1.00 2.32 2.975(2) 121.9 ?
C8 H2 N2 2_646 0.98 2.70 3.539(3) 144.5 ?
C11 H7 O4 . 0.98 2.44 2.983(3) 114.5 ?
C13 H13 O4 . 0.98 2.41 2.996(3) 117.6 ?
C20 H28 O9 . 0.95 2.40 3.158(2) 136.3 ?
C26 H37 O6 . 0.98 2.41 2.977(2) 116.2 ?
C27 H51 O12 2_746 0.98 2.64 3.503(2) 146.7 ?
C32 H75 O9 . 1.00 2.34 2.982(2) 121.2 ?
C41 H49 O12 2_746 0.98 2.42 3.327(3) 153.9 ?
C45 H58 O10 . 0.98 2.39 2.961(3) 116.8 ?
C45 H56 O6 1_556 0.98 2.47 3.404(2) 159.4 ?
C47 H64 O10 . 0.98 2.45 3.027(3) 117.3 ?

####################################################################### 
# 
# 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_zhb_kxk6
_audit_block_doi                 10.5517/ccdc.csd.cc26s4kq
_database_code_depnum_ccdc_archive 'CCDC 2048993'
loop_
_audit_author_name
_audit_author_address
'Wen Chen'
;Yunnan University
China
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H35 N O7'
_chemical_formula_sum            'C25 H35 N O7'
_chemical_formula_iupac          ?
_chemical_formula_weight         461.54
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.8971(2)
_cell_length_b                   17.1101(3)
_cell_length_c                   39.2778(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7323.4(2)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9309
_cell_measurement_theta_min      2.2497
_cell_measurement_theta_max      72.3188
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976

_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Ius Diamond'
_diffrn_source_type              Microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Helixos MX multilayer Optic'

_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            147122
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         72.31
_diffrn_reflns_theta_full        72.31
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       47

_refine_special_details          
;
;

_reflns_number_total             14487
_reflns_number_gt                14209
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0756
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_number_reflns         14487
_refine_ls_number_parameters     916
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+1.3726P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.412
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 6260 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(19)

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.53147(11) 0.48684(7) 0.19192(3) 0.0193(2) Uani d . . . 1 . .
O O2 0.71253(11) 0.47360(7) 0.25061(3) 0.0194(2) Uani d . . . 1 . .
O O3 0.67271(11) 0.24456(7) 0.13298(3) 0.0226(3) Uani d . . . 1 . .
H H14 0.719859 0.207091 0.137425 0.034 Uiso calc U . R 1 . .
O O4 0.77558(10) 0.39472(7) 0.20785(3) 0.0194(2) Uani d . . . 1 . .
O O5 0.77757(10) 0.30097(7) 0.26777(3) 0.0167(2) Uani d . . . 1 . .
O O6 0.59360(11) 0.26269(8) 0.28858(3) 0.0255(3) Uani d . . . 1 . .
O O7 0.35440(11) 0.43383(7) 0.17459(3) 0.0235(3) Uani d . . . 1 . .
O O8 0.27736(10) 0.19926(7) 0.05617(3) 0.0152(2) Uani d . . . 1 . .
O O9 0.01547(11) 0.05355(7) 0.14564(3) 0.0214(3) Uani d . . . 1 . .
O O10 0.09891(10) 0.20698(8) 0.02712(3) 0.0243(3) Uani d . . . 1 . .
O O11 0.20664(10) 0.03254(7) 0.08513(3) 0.0207(3) Uani d . . . 1 . .
O O12 0.26887(10) 0.12524(7) 0.12234(3) 0.0182(2) Uani d . . . 1 . .
O O13 0.17590(11) 0.31147(8) 0.18256(3) 0.0262(3) Uani d . . . 1 . .
H H40 0.223846 0.34973 0.180944 0.039 Uiso calc U . R 1 . .
O O14 -0.15861(11) 0.12125(8) 0.15383(3) 0.0249(3) Uani d . . . 1 . .
O O15 1.20997(10) 0.05702(7) 0.41454(3) 0.0192(2) Uani d . . . 1 . .
O O16 1.00880(11) 0.03751(7) 0.46875(3) 0.0195(2) Uani d . . . 1 . .
O O17 1.15865(10) 0.27767(7) 0.52923(3) 0.0211(2) Uani d . . . 1 . .
H H82 1.202953 0.316957 0.52557 0.032 Uiso calc U . R 1 . .
O O18 1.27419(10) 0.22759(7) 0.39294(3) 0.0166(2) Uani d . . . 1 . .
O O19 1.09043(11) 0.27661(8) 0.37680(3) 0.0235(3) Uani d . . . 1 . .
O O20 1.27023(10) 0.14188(7) 0.45531(3) 0.0179(2) Uani d . . . 1 . .
O O21 0.83282(11) 0.09628(7) 0.48326(3) 0.0220(3) Uani d . . . 1 . .
N N1 0.41852(12) 0.29110(8) 0.22504(4) 0.0164(3) Uani d . . . 1 . .
H H15 0.373269 0.249981 0.220195 0.02 Uiso calc U . R 1 . .
N N2 -0.07157(12) 0.23471(8) 0.09224(4) 0.0163(3) Uani d . . . 1 . .
H H62 -0.10941 0.280146 0.091934 0.02 Uiso calc U . R 1 . .
N N3 0.90687(12) 0.23350(8) 0.43555(3) 0.0151(3) Uani d . . . 1 . .
H H83 0.857511 0.272492 0.440634 0.018 Uiso calc U . R 1 . .
C C1 0.46491(17) 0.55668(11) 0.20177(5) 0.0253(4) Uani d . . . 1 . .
H H3 0.432357 0.582426 0.181398 0.038 Uiso calc U . R 1 . .
H H4 0.520447 0.592454 0.213705 0.038 Uiso calc U . R 1 . .
H H1 0.396961 0.542356 0.21688 0.038 Uiso calc U . R 1 . .
C C2 0.46279(15) 0.42718(10) 0.18078(4) 0.0167(3) Uani d . . . 1 . .
C C3 0.53658(14) 0.35263(9) 0.17731(4) 0.0146(3) Uani d . . . 1 . .
H H5 0.622122 0.367036 0.170557 0.017 Uiso calc U . R 1 . .
C C4 0.54300(14) 0.30631(9) 0.21198(4) 0.0143(3) Uani d . . . 1 . .
C C5 0.60042(14) 0.35713(9) 0.24228(4) 0.0140(3) Uani d . . . 1 . .
C C6 0.70605(14) 0.41076(10) 0.23072(4) 0.0155(3) Uani d . . . 1 . .
C C7 0.81368(16) 0.53125(11) 0.24671(5) 0.0247(4) Uani d . . . 1 . .
C C8 0.7757(2) 0.59568(13) 0.27131(7) 0.0401(5) Uani d . . . 1 . .
H H23 0.695389 0.616377 0.26458 0.06 Uiso calc U . R 1 . .
H H24 0.836616 0.637769 0.270746 0.06 Uiso calc U . R 1 . .
H H2 0.770522 0.574335 0.294416 0.06 Uiso calc U . R 1 . .
C C9 0.48111(15) 0.30203(10) 0.14876(4) 0.0179(3) Uani d . . . 1 . .
H H35 0.394373 0.290369 0.154271 0.021 Uiso calc U . R 1 . .
H H6 0.482634 0.331782 0.127144 0.021 Uiso calc U . R 1 . .
C C10 0.55048(15) 0.22579(10) 0.14404(4) 0.0201(3) Uani d . . . 1 . .
H H7 0.508784 0.19356 0.126234 0.024 Uiso calc U . R 1 . .
C C11 0.55356(16) 0.18080(10) 0.17731(5) 0.0209(3) Uani d . . . 1 . .
H H8 0.601396 0.132134 0.174166 0.025 Uiso calc U . R 1 . .
H H34 0.468905 0.166065 0.183821 0.025 Uiso calc U . R 1 . .
C C12 0.61115(15) 0.22924(10) 0.20582(4) 0.0183(3) Uani d . . . 1 . .
H H9 0.697612 0.240733 0.199926 0.022 Uiso calc U . R 1 . .
H H10 0.610937 0.198217 0.227101 0.022 Uiso calc U . R 1 . .
C C13 0.48644(14) 0.39412(10) 0.25771(4) 0.0160(3) Uani d . . . 1 . .
C C14 0.47125(16) 0.45388(11) 0.28116(4) 0.0215(3) Uani d . . . 1 . .
H H11 0.540463 0.480933 0.289961 0.026 Uiso calc U . R 1 . .
C C15 0.35274(17) 0.47385(11) 0.29171(5) 0.0258(4) Uani d . . . 1 . .
H H12 0.34112 0.51491 0.307665 0.031 Uiso calc U . R 1 . .
C C16 0.25212(16) 0.43379(12) 0.27891(5) 0.0246(4) Uani d . . . 1 . .
H H13 0.171982 0.448857 0.285806 0.03 Uiso calc U . R 1 . .
C C17 0.26594(15) 0.37231(11) 0.25629(4) 0.0206(3) Uani d . . . 1 . .
H H16 0.196757 0.344598 0.247867 0.025 Uiso calc U . R 1 . .
C C18 0.38421(15) 0.35248(10) 0.24630(4) 0.0163(3) Uani d . . . 1 . .
C C19 0.93278(17) 0.49299(12) 0.25803(6) 0.0306(4) Uani d . . . 1 . .
H H17 0.924493 0.474951 0.2816 0.046 Uiso calc U . R 1 . .
H H18 0.999812 0.531028 0.256566 0.046 Uiso calc U . R 1 . .
H H19 0.950817 0.448343 0.243228 0.046 Uiso calc U . R 1 . .
C C20 0.82086(19) 0.56149(13) 0.21043(6) 0.0353(5) Uani d . . . 1 . .
H H20 0.854668 0.520715 0.195635 0.053 Uiso calc U . R 1 . .
H H21 0.874069 0.607636 0.209685 0.053 Uiso calc U . R 1 . .
H H22 0.73847 0.57566 0.202559 0.053 Uiso calc U . R 1 . .
C C21 0.65555(14) 0.30054(10) 0.26949(4) 0.0164(3) Uani d . . . 1 . .
C C22 0.85336(15) 0.25067(10) 0.29028(4) 0.0182(3) Uani d . . . 1 . .
C C23 0.98289(15) 0.27310(11) 0.28006(5) 0.0242(4) Uani d . . . 1 . .
H H26 0.994086 0.263685 0.255643 0.036 Uiso calc U . R 1 . .
H H25 1.041798 0.241523 0.292947 0.036 Uiso calc U . R 1 . .
H H27 0.996459 0.328583 0.284975 0.036 Uiso calc U . R 1 . .
C C24 0.82990(18) 0.27052(13) 0.32727(5) 0.0290(4) Uani d . . . 1 . .
H H29 0.835417 0.327229 0.330435 0.044 Uiso calc U . R 1 . .
H H28 0.891352 0.244616 0.341576 0.044 Uiso calc U . R 1 . .
H H30 0.747763 0.252574 0.33376 0.044 Uiso calc U . R 1 . .
C C25 0.82821(17) 0.16552(11) 0.28156(5) 0.0266(4) Uani d . . . 1 . .
H H33 0.74281 0.152828 0.287087 0.04 Uiso calc U . R 1 . .
H H31 0.88323 0.131862 0.294766 0.04 Uiso calc U . R 1 . .
H H32 0.842392 0.157036 0.257197 0.04 Uiso calc U . R 1 . .
C C26 0.35035(16) 0.18822(11) -0.00299(4) 0.0229(4) Uani d . . . 1 . .
H H48 0.36946 0.133616 0.002352 0.034 Uiso calc U . R 1 . .
H H47 0.410624 0.208402 -0.019289 0.034 Uiso calc U . R 1 . .
H H36 0.268028 0.191436 -0.012937 0.034 Uiso calc U . R 1 . .
C C27 0.35492(14) 0.23679(10) 0.02953(4) 0.0165(3) Uani d . . . 1 . .
C C28 0.15718(14) 0.18933(9) 0.05184(4) 0.0148(3) Uani d . . . 1 . .
C C29 0.09869(14) 0.15129(9) 0.08414(4) 0.0129(3) Uani d . . . 1 . .
C C30 0.04829(13) 0.21859(9) 0.10823(4) 0.0142(3) Uani d . . . 1 . .
C C31 0.03263(14) 0.19131(10) 0.14630(4) 0.0168(3) Uani d . . . 1 . .
H H70 0.1155 0.177235 0.155355 0.02 Uiso calc U . R 1 . .
C C32 -0.04885(15) 0.12011(11) 0.14903(4) 0.0187(3) Uani d . . . 1 . .
C C33 -0.05688(18) -0.01684(11) 0.14215(5) 0.0291(4) Uani d . . . 1 . .
H H38 -0.106746 -0.024333 0.162653 0.044 Uiso calc U . R 1 . .
H H39 -0.002179 -0.061784 0.139153 0.044 Uiso calc U . R 1 . .
H H37 -0.110738 -0.01212 0.122273 0.044 Uiso calc U . R 1 . .
C C34 -0.11472(14) 0.16547(10) 0.07766(4) 0.0157(3) Uani d . . . 1 . .
C C35 -0.23481(15) 0.14892(11) 0.06829(4) 0.0187(3) Uani d . . . 1 . .
H H61 -0.298742 0.185801 0.071786 0.022 Uiso calc U . R 1 . .
C C36 -0.25824(15) 0.07644(11) 0.05362(4) 0.0218(4) Uani d . . . 1 . .
H H41 -0.339867 0.06328 0.047354 0.026 Uiso calc U . R 1 . .
C C37 -0.16479(16) 0.02310(11) 0.04797(5) 0.0239(4) Uani d . . . 1 . .
H H42 -0.182978 -0.025877 0.037757 0.029 Uiso calc U . R 1 . .
C C38 -0.04405(15) 0.04066(10) 0.05716(4) 0.0200(3) Uani d . . . 1 . .
H H43 0.020277 0.004517 0.052854 0.024 Uiso calc U . R 1 . .
C C39 -0.01974(14) 0.11190(10) 0.07271(4) 0.0151(3) Uani d . . . 1 . .
C C40 0.31518(17) 0.32059(11) 0.02383(5) 0.0247(4) Uani d . . . 1 . .
H H44 0.231125 0.32141 0.014969 0.037 Uiso calc U . R 1 . .
H H45 0.370382 0.345488 0.007393 0.037 Uiso calc U . R 1 . .
H H46 0.318309 0.3491 0.045457 0.037 Uiso calc U . R 1 . .
C C41 0.48113(15) 0.23304(12) 0.04567(5) 0.0243(4) Uani d . . . 1 . .
H H49 0.481226 0.263361 0.066834 0.036 Uiso calc U . R 1 . .
H H50 0.541922 0.254838 0.029919 0.036 Uiso calc U . R 1 . .
H H51 0.501851 0.178509 0.050677 0.036 Uiso calc U . R 1 . .
C C42 0.20071(14) 0.10184(9) 0.10049(4) 0.0144(3) Uani d . . . 1 . .
C C43 0.30770(16) -0.02272(10) 0.09306(6) 0.0267(4) Uani d . . . 1 . .
C C44 0.3131(2) -0.03989(14) 0.13106(7) 0.0424(6) Uani d . . . 1 . .
H H53 0.34741 0.005345 0.143047 0.064 Uiso calc U . R 1 . .
H H52 0.365228 -0.085661 0.135048 0.064 Uiso calc U . R 1 . .
H H54 0.230171 -0.05041 0.13955 0.064 Uiso calc U . R 1 . .
C C45 0.2705(2) -0.09440(13) 0.07276(9) 0.0557(8) Uani d . . . 1 . .
H H55 0.191332 -0.113752 0.081063 0.084 Uiso calc U . R 1 . .
H H56 0.332854 -0.135207 0.075485 0.084 Uiso calc U . R 1 . .
H H57 0.263344 -0.080528 0.048637 0.084 Uiso calc U . R 1 . .
C C46 0.42664(17) 0.01163(12) 0.07979(6) 0.0293(4) Uani d . . . 1 . .
H H60 0.417377 0.02469 0.055631 0.044 Uiso calc U . R 1 . .
H H59 0.492852 -0.026627 0.082498 0.044 Uiso calc U . R 1 . .
H H58 0.446593 0.059028 0.092652 0.044 Uiso calc U . R 1 . .
C C47 0.12890(14) 0.29184(9) 0.10792(4) 0.0170(3) Uani d . . . 1 . .
H H63 0.212283 0.277855 0.115859 0.02 Uiso calc U . R 1 . .
H H64 0.135917 0.31123 0.084252 0.02 Uiso calc U . R 1 . .
C C48 0.07829(16) 0.35698(10) 0.13039(5) 0.0226(4) Uani d . . . 1 . .
H H69 0.135556 0.401887 0.129915 0.027 Uiso calc U . R 1 . .
H H65 -0.001381 0.374789 0.12108 0.027 Uiso calc U . R 1 . .
C C49 0.06047(16) 0.33072(11) 0.16693(5) 0.0235(4) Uani d . . . 1 . .
H H66 0.020182 0.373576 0.180147 0.028 Uiso calc U . R 1 . .
C C50 -0.01952(15) 0.25778(11) 0.16837(4) 0.0217(4) Uani d . . . 1 . .
H H68 -0.103193 0.27091 0.160381 0.026 Uiso calc U . R 1 . .
H H67 -0.025768 0.239779 0.192258 0.026 Uiso calc U . R 1 . .
C C51 1.32456(19) -0.02084(12) 0.45794(6) 0.0339(5) Uani d . . . 1 . .
H H104 1.365756 0.022126 0.46984 0.051 Uiso calc U . R 1 . .
H H103 1.373545 -0.068601 0.460176 0.051 Uiso calc U . R 1 . .
H H71 1.243271 -0.029296 0.467962 0.051 Uiso calc U . R 1 . .
C C52 1.31070(16) -0.00023(10) 0.42035(5) 0.0240(4) Uani d . . . 1 . .
C C53 1.20205(14) 0.12251(10) 0.43264(4) 0.0144(3) Uani d . . . 1 . .
C C54 1.09625(14) 0.17448(9) 0.41995(4) 0.0133(3) Uani d . . . 1 . .
C C55 1.02975(13) 0.22105(9) 0.45006(4) 0.0130(3) Uani d . . . 1 . .
C C56 1.02110(14) 0.17156(9) 0.48395(4) 0.0140(3) Uani d . . . 1 . .
H H105 1.10578 0.15455 0.490386 0.017 Uiso calc U . R 1 . .
C C57 0.94299(15) 0.09918(10) 0.47884(4) 0.0160(3) Uani d . . . 1 . .
C C58 0.93754(18) -0.03008(11) 0.45856(5) 0.0268(4) Uani d . . . 1 . .
H H73 0.89095 -0.049631 0.478126 0.04 Uiso calc U . R 1 . .
H H74 0.992828 -0.071097 0.45031 0.04 Uiso calc U . R 1 . .
H H72 0.880668 -0.015218 0.440347 0.04 Uiso calc U . R 1 . .
C C59 1.09165(15) 0.29978(9) 0.45774(4) 0.0166(3) Uani d . . . 1 . .
H H81 1.179096 0.290563 0.463268 0.02 Uiso calc U . R 1 . .
H H75 1.088368 0.332942 0.437103 0.02 Uiso calc U . R 1 . .
C C60 1.03109(15) 0.34350(10) 0.48734(4) 0.0185(3) Uani d . . . 1 . .
H H76 1.07469 0.393457 0.491256 0.022 Uiso calc U . R 1 . .
H H80 0.944908 0.355708 0.481399 0.022 Uiso calc U . R 1 . .
C C61 1.03405(14) 0.29492(10) 0.51964(4) 0.0174(3) Uani d . . . 1 . .
H H77 0.992918 0.324324 0.538457 0.021 Uiso calc U . R 1 . .
C C62 0.96716(14) 0.21860(10) 0.51367(4) 0.0170(3) Uani d . . . 1 . .
H H78 0.879685 0.229771 0.508911 0.02 Uiso calc U . R 1 . .
H H79 0.971144 0.186635 0.534648 0.02 Uiso calc U . R 1 . .
C C63 0.88084(14) 0.17391(10) 0.41249(4) 0.0157(3) Uani d . . . 1 . .
C C64 0.98809(14) 0.13651(9) 0.40192(4) 0.0151(3) Uani d . . . 1 . .
C C65 0.98378(16) 0.08075(10) 0.37622(4) 0.0189(3) Uani d . . . 1 . .
H H84 1.056909 0.057117 0.368013 0.023 Uiso calc U . R 1 . .
C C66 0.86955(17) 0.06014(10) 0.36271(4) 0.0220(4) Uani d . . . 1 . .
H H87 0.864919 0.022597 0.344932 0.026 Uiso calc U . R 1 . .
C C67 0.76291(16) 0.09418(11) 0.37509(5) 0.0228(4) Uani d . . . 1 . .
H H85 0.685724 0.077637 0.366459 0.027 Uiso calc U . R 1 . .
C C68 0.76702(15) 0.15201(11) 0.39989(4) 0.0199(3) Uani d . . . 1 . .
H H86 0.693935 0.175887 0.407994 0.024 Uiso calc U . R 1 . .
C C69 1.15216(14) 0.23340(10) 0.39380(4) 0.0153(3) Uani d . . . 1 . .
C C70 1.34810(14) 0.27576(10) 0.36902(4) 0.0179(3) Uani d . . . 1 . .
C C71 1.31341(18) 0.25630(15) 0.33262(5) 0.0338(5) Uani d . . . 1 . .
H H89 1.312528 0.199441 0.329632 0.051 Uiso calc U . R 1 . .
H H88 1.373524 0.279464 0.317041 0.051 Uiso calc U . R 1 . .
H H90 1.231763 0.277425 0.327646 0.051 Uiso calc U . R 1 . .
C C72 1.33204(18) 0.36120(11) 0.37788(6) 0.0307(4) Uani d . . . 1 . .
H H93 1.247195 0.377002 0.373289 0.046 Uiso calc U . R 1 . .
H H91 1.388056 0.392799 0.364044 0.046 Uiso calc U . R 1 . .
H H92 1.350453 0.369144 0.402058 0.046 Uiso calc U . R 1 . .
C C73 1.47790(15) 0.24905(11) 0.37666(5) 0.0260(4) Uani d . . . 1 . .
H H94 1.497401 0.260156 0.400534 0.039 Uiso calc U . R 1 . .
H H95 1.535531 0.276996 0.361877 0.039 Uiso calc U . R 1 . .
H H96 1.484636 0.192731 0.372519 0.039 Uiso calc U . R 1 . .
C C74 1.26601(19) -0.07037(12) 0.40007(7) 0.0400(6) Uani d . . . 1 . .
H H97 1.188902 -0.089512 0.409836 0.06 Uiso calc U . R 1 . .
H H98 1.327858 -0.111905 0.400966 0.06 Uiso calc U . R 1 . .
H H99 1.252477 -0.054909 0.376344 0.06 Uiso calc U . R 1 . .
C C75 1.42806(17) 0.03329(11) 0.40541(6) 0.0288(4) Uani d . . . 1 . .
H H101 1.415727 0.044474 0.381184 0.043 Uiso calc U . R 1 . .
H H100 1.494748 -0.004657 0.408042 0.043 Uiso calc U . R 1 . .
H H102 1.449396 0.081682 0.417379 0.043 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C2 . 1.339(2) ?
O1 C1 . 1.451(2) ?
O2 C6 . 1.331(2) ?
O2 C7 . 1.487(2) ?
O3 C10 . 1.437(2) ?
O3 H14 . 0.84 ?
O4 C6 . 1.207(2) ?
O5 C21 . 1.3314(19) ?
O5 C22 . 1.4846(19) ?
O6 C21 . 1.199(2) ?
O7 C2 . 1.211(2) ?
O8 C28 . 1.3315(19) ?
O8 C27 . 1.4906(18) ?
O9 C32 . 1.344(2) ?
O9 C33 . 1.446(2) ?
O10 C28 . 1.199(2) ?
O11 C42 . 1.332(2) ?
O11 C43 . 1.4844(19) ?
O12 C42 . 1.203(2) ?
O13 C49 . 1.438(2) ?
O13 H40 . 0.84 ?
O14 C32 . 1.211(2) ?
O15 C53 . 1.330(2) ?
O15 C52 . 1.4888(19) ?
O16 C57 . 1.336(2) ?
O16 C58 . 1.449(2) ?
O17 C61 . 1.4395(18) ?
O17 H82 . 0.84 ?
O18 C69 . 1.3339(19) ?
O18 C70 . 1.4869(19) ?
O19 C69 . 1.202(2) ?
O20 C53 . 1.206(2) ?
O21 C57 . 1.214(2) ?
N1 C18 . 1.393(2) ?
N1 C4 . 1.4734(19) ?
N1 H15 . 0.88 ?
N2 C34 . 1.397(2) ?
N2 C30 . 1.4755(19) ?
N2 H62 . 0.88 ?
N3 C63 . 1.393(2) ?
N3 C55 . 1.4709(19) ?
N3 H83 . 0.88 ?
C1 H3 . 0.98 ?
C1 H4 . 0.98 ?
C1 H1 . 0.98 ?
C2 C3 . 1.514(2) ?
C3 C9 . 1.540(2) ?
C3 C4 . 1.577(2) ?
C3 H5 . 1.0 ?
C4 C12 . 1.533(2) ?
C4 C5 . 1.601(2) ?
C5 C13 . 1.520(2) ?
C5 C6 . 1.540(2) ?
C5 C21 . 1.562(2) ?
C7 C20 . 1.518(3) ?
C7 C19 . 1.520(3) ?
C7 C8 . 1.523(3) ?
C8 H23 . 0.98 ?
C8 H24 . 0.98 ?
C8 H2 . 0.98 ?
C9 C10 . 1.519(2) ?
C9 H35 . 0.99 ?
C9 H6 . 0.99 ?
C10 C11 . 1.517(2) ?
C10 H7 . 1.0 ?
C11 C12 . 1.528(2) ?
C11 H8 . 0.99 ?
C11 H34 . 0.99 ?
C12 H9 . 0.99 ?
C12 H10 . 0.99 ?
C13 C14 . 1.386(2) ?
C13 C18 . 1.396(2) ?
C14 C15 . 1.399(2) ?
C14 H11 . 0.95 ?
C15 C16 . 1.387(3) ?
C15 H12 . 0.95 ?
C16 C17 . 1.385(3) ?
C16 H13 . 0.95 ?
C17 C18 . 1.389(2) ?
C17 H16 . 0.95 ?
C19 H17 . 0.98 ?
C19 H18 . 0.98 ?
C19 H19 . 0.98 ?
C20 H20 . 0.98 ?
C20 H21 . 0.98 ?
C20 H22 . 0.98 ?
C22 C24 . 1.514(3) ?
C22 C23 . 1.517(2) ?
C22 C25 . 1.522(2) ?
C23 H26 . 0.98 ?
C23 H25 . 0.98 ?
C23 H27 . 0.98 ?
C24 H29 . 0.98 ?
C24 H28 . 0.98 ?
C24 H30 . 0.98 ?
C25 H33 . 0.98 ?
C25 H31 . 0.98 ?
C25 H32 . 0.98 ?
C26 C27 . 1.525(2) ?
C26 H48 . 0.98 ?
C26 H47 . 0.98 ?
C26 H36 . 0.98 ?
C27 C40 . 1.514(2) ?
C27 C41 . 1.516(2) ?
C28 C29 . 1.562(2) ?
C29 C39 . 1.524(2) ?
C29 C42 . 1.538(2) ?
C29 C30 . 1.588(2) ?
C30 C47 . 1.530(2) ?
C30 C31 . 1.576(2) ?
C31 C32 . 1.511(2) ?
C31 C50 . 1.539(2) ?
C31 H70 . 1.0 ?
C33 H38 . 0.98 ?
C33 H39 . 0.98 ?
C33 H37 . 0.98 ?
C34 C35 . 1.388(2) ?
C34 C39 . 1.396(2) ?
C35 C36 . 1.391(3) ?
C35 H61 . 0.95 ?
C36 C37 . 1.385(3) ?
C36 H41 . 0.95 ?
C37 C38 . 1.397(2) ?
C37 H42 . 0.95 ?
C38 C39 . 1.389(2) ?
C38 H43 . 0.95 ?
C40 H44 . 0.98 ?
C40 H45 . 0.98 ?
C40 H46 . 0.98 ?
C41 H49 . 0.98 ?
C41 H50 . 0.98 ?
C41 H51 . 0.98 ?
C43 C46 . 1.516(3) ?
C43 C45 . 1.518(3) ?
C43 C44 . 1.523(3) ?
C44 H53 . 0.98 ?
C44 H52 . 0.98 ?
C44 H54 . 0.98 ?
C45 H55 . 0.98 ?
C45 H56 . 0.98 ?
C45 H57 . 0.98 ?
C46 H60 . 0.98 ?
C46 H59 . 0.98 ?
C46 H58 . 0.98 ?
C47 C48 . 1.525(2) ?
C47 H63 . 0.99 ?
C47 H64 . 0.99 ?
C48 C49 . 1.516(3) ?
C48 H69 . 0.99 ?
C48 H65 . 0.99 ?
C49 C50 . 1.523(3) ?
C49 H66 . 1.0 ?
C50 H68 . 0.99 ?
C50 H67 . 0.99 ?
C51 C52 . 1.525(3) ?
C51 H104 . 0.98 ?
C51 H103 . 0.98 ?
C51 H71 . 0.98 ?
C52 C75 . 1.519(2) ?
C52 C74 . 1.521(3) ?
C53 C54 . 1.539(2) ?
C54 C64 . 1.521(2) ?
C54 C69 . 1.563(2) ?
C54 C55 . 1.600(2) ?
C55 C59 . 1.536(2) ?
C55 C56 . 1.580(2) ?
C56 C57 . 1.516(2) ?
C56 C62 . 1.535(2) ?
C56 H105 . 1.0 ?
C58 H73 . 0.98 ?
C58 H74 . 0.98 ?
C58 H72 . 0.98 ?
C59 C60 . 1.532(2) ?
C59 H81 . 0.99 ?
C59 H75 . 0.99 ?
C60 C61 . 1.517(2) ?
C60 H76 . 0.99 ?
C60 H80 . 0.99 ?
C61 C62 . 1.514(2) ?
C61 H77 . 1.0 ?
C62 H78 . 0.99 ?
C62 H79 . 0.99 ?
C63 C68 . 1.387(2) ?
C63 C64 . 1.396(2) ?
C64 C65 . 1.390(2) ?
C65 C66 . 1.398(2) ?
C65 H84 . 0.95 ?
C66 C67 . 1.388(3) ?
C66 H87 . 0.95 ?
C67 C68 . 1.389(3) ?
C67 H85 . 0.95 ?
C68 H86 . 0.95 ?
C70 C72 . 1.513(3) ?
C70 C71 . 1.516(3) ?
C70 C73 . 1.516(2) ?
C71 H89 . 0.98 ?
C71 H88 . 0.98 ?
C71 H90 . 0.98 ?
C72 H93 . 0.98 ?
C72 H91 . 0.98 ?
C72 H92 . 0.98 ?
C73 H94 . 0.98 ?
C73 H95 . 0.98 ?
C73 H96 . 0.98 ?
C74 H97 . 0.98 ?
C74 H98 . 0.98 ?
C74 H99 . 0.98 ?
C75 H101 . 0.98 ?
C75 H100 . 0.98 ?
C75 H102 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 O1 C1 . . 115.83(13) ?
C6 O2 C7 . . 120.99(13) ?
C10 O3 H14 . . 109.5 ?
C21 O5 C22 . . 121.48(13) ?
C28 O8 C27 . . 121.54(12) ?
C32 O9 C33 . . 115.52(14) ?
C42 O11 C43 . . 120.53(13) ?
C49 O13 H40 . . 109.5 ?
C53 O15 C52 . . 121.34(13) ?
C57 O16 C58 . . 115.13(13) ?
C61 O17 H82 . . 109.5 ?
C69 O18 C70 . . 120.98(13) ?
C18 N1 C4 . . 108.83(13) ?
C18 N1 H15 . . 125.6 ?
C4 N1 H15 . . 125.6 ?
C34 N2 C30 . . 108.29(12) ?
C34 N2 H62 . . 125.9 ?
C30 N2 H62 . . 125.9 ?
C63 N3 C55 . . 109.35(13) ?
C63 N3 H83 . . 125.3 ?
C55 N3 H83 . . 125.3 ?
O1 C1 H3 . . 109.5 ?
O1 C1 H4 . . 109.5 ?
H3 C1 H4 . . 109.5 ?
O1 C1 H1 . . 109.5 ?
H3 C1 H1 . . 109.5 ?
H4 C1 H1 . . 109.5 ?
O7 C2 O1 . . 122.61(15) ?
O7 C2 C3 . . 125.38(15) ?
O1 C2 C3 . . 112.01(13) ?
C2 C3 C9 . . 109.31(13) ?
C2 C3 C4 . . 111.66(13) ?
C9 C3 C4 . . 111.32(13) ?
C2 C3 H5 . . 108.1 ?
C9 C3 H5 . . 108.1 ?
C4 C3 H5 . . 108.1 ?
N1 C4 C12 . . 110.42(13) ?
N1 C4 C3 . . 110.40(12) ?
C12 C4 C3 . . 108.53(13) ?
N1 C4 C5 . . 101.35(12) ?
C12 C4 C5 . . 113.27(13) ?
C3 C4 C5 . . 112.73(12) ?
C13 C5 C6 . . 118.69(14) ?
C13 C5 C21 . . 107.42(12) ?
C6 C5 C21 . . 106.47(12) ?
C13 C5 C4 . . 101.72(12) ?
C6 C5 C4 . . 113.34(13) ?
C21 C5 C4 . . 108.80(12) ?
O4 C6 O2 . . 125.96(15) ?
O4 C6 C5 . . 123.59(15) ?
O2 C6 C5 . . 110.35(13) ?
O2 C7 C20 . . 111.16(15) ?
O2 C7 C19 . . 108.49(14) ?
C20 C7 C19 . . 112.17(17) ?
O2 C7 C8 . . 102.31(15) ?
C20 C7 C8 . . 111.26(18) ?
C19 C7 C8 . . 110.99(17) ?
C7 C8 H23 . . 109.5 ?
C7 C8 H24 . . 109.5 ?
H23 C8 H24 . . 109.5 ?
C7 C8 H2 . . 109.5 ?
H23 C8 H2 . . 109.5 ?
H24 C8 H2 . . 109.5 ?
C10 C9 C3 . . 112.10(13) ?
C10 C9 H35 . . 109.2 ?
C3 C9 H35 . . 109.2 ?
C10 C9 H6 . . 109.2 ?
C3 C9 H6 . . 109.2 ?
H35 C9 H6 . . 107.9 ?
O3 C10 C11 . . 110.70(14) ?
O3 C10 C9 . . 107.83(14) ?
C11 C10 C9 . . 110.00(14) ?
O3 C10 H7 . . 109.4 ?
C11 C10 H7 . . 109.4 ?
C9 C10 H7 . . 109.4 ?
C10 C11 C12 . . 111.42(14) ?
C10 C11 H8 . . 109.3 ?
C12 C11 H8 . . 109.3 ?
C10 C11 H34 . . 109.3 ?
C12 C11 H34 . . 109.3 ?
H8 C11 H34 . . 108.0 ?
C11 C12 C4 . . 112.54(13) ?
C11 C12 H9 . . 109.1 ?
C4 C12 H9 . . 109.1 ?
C11 C12 H10 . . 109.1 ?
C4 C12 H10 . . 109.1 ?
H9 C12 H10 . . 107.8 ?
C14 C13 C18 . . 119.63(15) ?
C14 C13 C5 . . 132.05(15) ?
C18 C13 C5 . . 108.15(14) ?
C13 C14 C15 . . 119.16(16) ?
C13 C14 H11 . . 120.4 ?
C15 C14 H11 . . 120.4 ?
C16 C15 C14 . . 120.12(17) ?
C16 C15 H12 . . 119.9 ?
C14 C15 H12 . . 119.9 ?
C17 C16 C15 . . 121.45(16) ?
C17 C16 H13 . . 119.3 ?
C15 C16 H13 . . 119.3 ?
C16 C17 C18 . . 117.86(16) ?
C16 C17 H16 . . 121.1 ?
C18 C17 H16 . . 121.1 ?
C17 C18 N1 . . 127.04(15) ?
C17 C18 C13 . . 121.67(16) ?
N1 C18 C13 . . 111.29(14) ?
C7 C19 H17 . . 109.5 ?
C7 C19 H18 . . 109.5 ?
H17 C19 H18 . . 109.5 ?
C7 C19 H19 . . 109.5 ?
H17 C19 H19 . . 109.5 ?
H18 C19 H19 . . 109.5 ?
C7 C20 H20 . . 109.5 ?
C7 C20 H21 . . 109.5 ?
H20 C20 H21 . . 109.5 ?
C7 C20 H22 . . 109.5 ?
H20 C20 H22 . . 109.5 ?
H21 C20 H22 . . 109.5 ?
O6 C21 O5 . . 126.66(15) ?
O6 C21 C5 . . 123.10(14) ?
O5 C21 C5 . . 110.24(13) ?
O5 C22 C24 . . 110.34(14) ?
O5 C22 C23 . . 102.32(13) ?
C24 C22 C23 . . 110.76(15) ?
O5 C22 C25 . . 108.71(13) ?
C24 C22 C25 . . 113.61(16) ?
C23 C22 C25 . . 110.50(15) ?
C22 C23 H26 . . 109.5 ?
C22 C23 H25 . . 109.5 ?
H26 C23 H25 . . 109.5 ?
C22 C23 H27 . . 109.5 ?
H26 C23 H27 . . 109.5 ?
H25 C23 H27 . . 109.5 ?
C22 C24 H29 . . 109.5 ?
C22 C24 H28 . . 109.5 ?
H29 C24 H28 . . 109.5 ?
C22 C24 H30 . . 109.5 ?
H29 C24 H30 . . 109.5 ?
H28 C24 H30 . . 109.5 ?
C22 C25 H33 . . 109.5 ?
C22 C25 H31 . . 109.5 ?
H33 C25 H31 . . 109.5 ?
C22 C25 H32 . . 109.5 ?
H33 C25 H32 . . 109.5 ?
H31 C25 H32 . . 109.5 ?
C27 C26 H48 . . 109.5 ?
C27 C26 H47 . . 109.5 ?
H48 C26 H47 . . 109.5 ?
C27 C26 H36 . . 109.5 ?
H48 C26 H36 . . 109.5 ?
H47 C26 H36 . . 109.5 ?
O8 C27 C40 . . 110.45(13) ?
O8 C27 C41 . . 101.70(12) ?
C40 C27 C41 . . 111.18(15) ?
O8 C27 C26 . . 109.56(13) ?
C40 C27 C26 . . 112.52(15) ?
C41 C27 C26 . . 110.91(14) ?
O10 C28 O8 . . 126.32(15) ?
O10 C28 C29 . . 123.15(14) ?
O8 C28 C29 . . 110.53(13) ?
C39 C29 C42 . . 119.47(13) ?
C39 C29 C28 . . 106.90(12) ?
C42 C29 C28 . . 105.87(12) ?
C39 C29 C30 . . 101.73(12) ?
C42 C29 C30 . . 113.59(12) ?
C28 C29 C30 . . 108.84(12) ?
N2 C30 C47 . . 110.58(13) ?
N2 C30 C31 . . 111.32(12) ?
C47 C30 C31 . . 108.20(13) ?
N2 C30 C29 . . 100.84(12) ?
C47 C30 C29 . . 112.98(12) ?
C31 C30 C29 . . 112.83(13) ?
C32 C31 C50 . . 109.80(13) ?
C32 C31 C30 . . 111.70(13) ?
C50 C31 C30 . . 110.83(14) ?
C32 C31 H70 . . 108.1 ?
C50 C31 H70 . . 108.1 ?
C30 C31 H70 . . 108.1 ?
O14 C32 O9 . . 122.97(17) ?
O14 C32 C31 . . 125.34(17) ?
O9 C32 C31 . . 111.69(13) ?
O9 C33 H38 . . 109.5 ?
O9 C33 H39 . . 109.5 ?
H38 C33 H39 . . 109.5 ?
O9 C33 H37 . . 109.5 ?
H38 C33 H37 . . 109.5 ?
H39 C33 H37 . . 109.5 ?
C35 C34 C39 . . 121.87(15) ?
C35 C34 N2 . . 126.77(15) ?
C39 C34 N2 . . 111.36(14) ?
C34 C35 C36 . . 117.68(15) ?
C34 C35 H61 . . 121.2 ?
C36 C35 H61 . . 121.2 ?
C37 C36 C35 . . 121.24(15) ?
C37 C36 H41 . . 119.4 ?
C35 C36 H41 . . 119.4 ?
C36 C37 C38 . . 120.61(16) ?
C36 C37 H42 . . 119.7 ?
C38 C37 H42 . . 119.7 ?
C39 C38 C37 . . 118.82(16) ?
C39 C38 H43 . . 120.6 ?
C37 C38 H43 . . 120.6 ?
C38 C39 C34 . . 119.73(15) ?
C38 C39 C29 . . 132.80(15) ?
C34 C39 C29 . . 107.25(14) ?
C27 C40 H44 . . 109.5 ?
C27 C40 H45 . . 109.5 ?
H44 C40 H45 . . 109.5 ?
C27 C40 H46 . . 109.5 ?
H44 C40 H46 . . 109.5 ?
H45 C40 H46 . . 109.5 ?
C27 C41 H49 . . 109.5 ?
C27 C41 H50 . . 109.5 ?
H49 C41 H50 . . 109.5 ?
C27 C41 H51 . . 109.5 ?
H49 C41 H51 . . 109.5 ?
H50 C41 H51 . . 109.5 ?
O12 C42 O11 . . 126.10(15) ?
O12 C42 C29 . . 124.12(14) ?
O11 C42 C29 . . 109.62(13) ?
O11 C43 C46 . . 108.38(14) ?
O11 C43 C45 . . 101.92(15) ?
C46 C43 C45 . . 111.16(19) ?
O11 C43 C44 . . 110.93(16) ?
C46 C43 C44 . . 112.26(17) ?
C45 C43 C44 . . 111.7(2) ?
C43 C44 H53 . . 109.5 ?
C43 C44 H52 . . 109.5 ?
H53 C44 H52 . . 109.5 ?
C43 C44 H54 . . 109.5 ?
H53 C44 H54 . . 109.5 ?
H52 C44 H54 . . 109.5 ?
C43 C45 H55 . . 109.5 ?
C43 C45 H56 . . 109.5 ?
H55 C45 H56 . . 109.5 ?
C43 C45 H57 . . 109.5 ?
H55 C45 H57 . . 109.5 ?
H56 C45 H57 . . 109.5 ?
C43 C46 H60 . . 109.5 ?
C43 C46 H59 . . 109.5 ?
H60 C46 H59 . . 109.5 ?
C43 C46 H58 . . 109.5 ?
H60 C46 H58 . . 109.5 ?
H59 C46 H58 . . 109.5 ?
C48 C47 C30 . . 112.73(13) ?
C48 C47 H63 . . 109.0 ?
C30 C47 H63 . . 109.0 ?
C48 C47 H64 . . 109.0 ?
C30 C47 H64 . . 109.0 ?
H63 C47 H64 . . 107.8 ?
C49 C48 C47 . . 112.17(14) ?
C49 C48 H69 . . 109.2 ?
C47 C48 H69 . . 109.2 ?
C49 C48 H65 . . 109.2 ?
C47 C48 H65 . . 109.2 ?
H69 C48 H65 . . 107.9 ?
O13 C49 C48 . . 111.10(14) ?
O13 C49 C50 . . 107.28(15) ?
C48 C49 C50 . . 110.56(14) ?
O13 C49 H66 . . 109.3 ?
C48 C49 H66 . . 109.3 ?
C50 C49 H66 . . 109.3 ?
C49 C50 C31 . . 111.92(14) ?
C49 C50 H68 . . 109.2 ?
C31 C50 H68 . . 109.2 ?
C49 C50 H67 . . 109.2 ?
C31 C50 H67 . . 109.2 ?
H68 C50 H67 . . 107.9 ?
C52 C51 H104 . . 109.5 ?
C52 C51 H103 . . 109.5 ?
H104 C51 H103 . . 109.5 ?
C52 C51 H71 . . 109.5 ?
H104 C51 H71 . . 109.5 ?
H103 C51 H71 . . 109.5 ?
O15 C52 C75 . . 108.24(14) ?
O15 C52 C74 . . 101.70(14) ?
C75 C52 C74 . . 111.41(17) ?
O15 C52 C51 . . 111.94(15) ?
C75 C52 C51 . . 112.20(17) ?
C74 C52 C51 . . 110.87(18) ?
O20 C53 O15 . . 125.89(15) ?
O20 C53 C54 . . 122.81(15) ?
O15 C53 C54 . . 111.24(13) ?
C64 C54 C53 . . 118.99(13) ?
C64 C54 C69 . . 105.77(12) ?
C53 C54 C69 . . 107.07(12) ?
C64 C54 C55 . . 101.88(12) ?
C53 C54 C55 . . 112.81(12) ?
C69 C54 C55 . . 109.95(12) ?
N3 C55 C59 . . 110.41(13) ?
N3 C55 C56 . . 110.47(12) ?
C59 C55 C56 . . 109.30(12) ?
N3 C55 C54 . . 101.42(12) ?
C59 C55 C54 . . 112.52(12) ?
C56 C55 C54 . . 112.51(12) ?
C57 C56 C62 . . 108.30(13) ?
C57 C56 C55 . . 111.08(13) ?
C62 C56 C55 . . 112.48(13) ?
C57 C56 H105 . . 108.3 ?
C62 C56 H105 . . 108.3 ?
C55 C56 H105 . . 108.3 ?
O21 C57 O16 . . 122.74(16) ?
O21 C57 C56 . . 124.73(16) ?
O16 C57 C56 . . 112.53(13) ?
O16 C58 H73 . . 109.5 ?
O16 C58 H74 . . 109.5 ?
H73 C58 H74 . . 109.5 ?
O16 C58 H72 . . 109.5 ?
H73 C58 H72 . . 109.5 ?
H74 C58 H72 . . 109.5 ?
C60 C59 C55 . . 112.83(13) ?
C60 C59 H81 . . 109.0 ?
C55 C59 H81 . . 109.0 ?
C60 C59 H75 . . 109.0 ?
C55 C59 H75 . . 109.0 ?
H81 C59 H75 . . 107.8 ?
C61 C60 C59 . . 110.98(13) ?
C61 C60 H76 . . 109.4 ?
C59 C60 H76 . . 109.4 ?
C61 C60 H80 . . 109.4 ?
C59 C60 H80 . . 109.4 ?
H76 C60 H80 . . 108.0 ?
O17 C61 C62 . . 108.53(13) ?
O17 C61 C60 . . 110.55(13) ?
C62 C61 C60 . . 109.43(13) ?
O17 C61 H77 . . 109.4 ?
C62 C61 H77 . . 109.4 ?
C60 C61 H77 . . 109.4 ?
C61 C62 C56 . . 112.70(13) ?
C61 C62 H78 . . 109.1 ?
C56 C62 H78 . . 109.1 ?
C61 C62 H79 . . 109.1 ?
C56 C62 H79 . . 109.1 ?
H78 C62 H79 . . 107.8 ?
C68 C63 N3 . . 127.72(15) ?
C68 C63 C64 . . 121.26(15) ?
N3 C63 C64 . . 111.01(14) ?
C65 C64 C63 . . 120.17(15) ?
C65 C64 C54 . . 131.12(15) ?
C63 C64 C54 . . 108.34(14) ?
C64 C65 C66 . . 118.62(16) ?
C64 C65 H84 . . 120.7 ?
C66 C65 H84 . . 120.7 ?
C67 C66 C65 . . 120.42(16) ?
C67 C66 H87 . . 119.8 ?
C65 C66 H87 . . 119.8 ?
C66 C67 C68 . . 121.17(16) ?
C66 C67 H85 . . 119.4 ?
C68 C67 H85 . . 119.4 ?
C63 C68 C67 . . 118.13(16) ?
C63 C68 H86 . . 120.9 ?
C67 C68 H86 . . 120.9 ?
O19 C69 O18 . . 126.12(15) ?
O19 C69 C54 . . 122.93(14) ?
O18 C69 C54 . . 110.93(13) ?
O18 C70 C72 . . 109.11(14) ?
O18 C70 C71 . . 109.83(14) ?
C72 C70 C71 . . 113.61(17) ?
O18 C70 C73 . . 102.30(13) ?
C72 C70 C73 . . 110.70(15) ?
C71 C70 C73 . . 110.68(16) ?
C70 C71 H89 . . 109.5 ?
C70 C71 H88 . . 109.5 ?
H89 C71 H88 . . 109.5 ?
C70 C71 H90 . . 109.5 ?
H89 C71 H90 . . 109.5 ?
H88 C71 H90 . . 109.5 ?
C70 C72 H93 . . 109.5 ?
C70 C72 H91 . . 109.5 ?
H93 C72 H91 . . 109.5 ?
C70 C72 H92 . . 109.5 ?
H93 C72 H92 . . 109.5 ?
H91 C72 H92 . . 109.5 ?
C70 C73 H94 . . 109.5 ?
C70 C73 H95 . . 109.5 ?
H94 C73 H95 . . 109.5 ?
C70 C73 H96 . . 109.5 ?
H94 C73 H96 . . 109.5 ?
H95 C73 H96 . . 109.5 ?
C52 C74 H97 . . 109.5 ?
C52 C74 H98 . . 109.5 ?
H97 C74 H98 . . 109.5 ?
C52 C74 H99 . . 109.5 ?
H97 C74 H99 . . 109.5 ?
H98 C74 H99 . . 109.5 ?
C52 C75 H101 . . 109.5 ?
C52 C75 H100 . . 109.5 ?
H101 C75 H100 . . 109.5 ?
C52 C75 H102 . . 109.5 ?
H101 C75 H102 . . 109.5 ?
H100 C75 H102 . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 O1 C2 O7 . . . . 10.2(2) ?
C1 O1 C2 C3 . . . . -169.46(14) ?
O7 C2 C3 C9 . . . . 29.8(2) ?
O1 C2 C3 C9 . . . . -150.52(13) ?
O7 C2 C3 C4 . . . . -93.8(2) ?
O1 C2 C3 C4 . . . . 85.86(16) ?
C18 N1 C4 C12 . . . . 149.05(14) ?
C18 N1 C4 C3 . . . . -90.94(15) ?
C18 N1 C4 C5 . . . . 28.73(16) ?
C2 C3 C4 N1 . . . . 54.96(17) ?
C9 C3 C4 N1 . . . . -67.52(16) ?
C2 C3 C4 C12 . . . . 176.11(13) ?
C9 C3 C4 C12 . . . . 53.63(16) ?
C2 C3 C4 C5 . . . . -57.59(16) ?
C9 C3 C4 C5 . . . . 179.93(12) ?
N1 C4 C5 C13 . . . . -26.71(14) ?
C12 C4 C5 C13 . . . . -144.99(13) ?
C3 C4 C5 C13 . . . . 91.29(14) ?
N1 C4 C5 C6 . . . . -155.29(13) ?
C12 C4 C5 C6 . . . . 86.43(16) ?
C3 C4 C5 C6 . . . . -37.29(17) ?
N1 C4 C5 C21 . . . . 86.47(14) ?
C12 C4 C5 C21 . . . . -31.81(17) ?
C3 C4 C5 C21 . . . . -155.53(12) ?
C7 O2 C6 O4 . . . . -1.9(2) ?
C7 O2 C6 C5 . . . . 174.61(13) ?
C13 C5 C6 O4 . . . . -150.97(15) ?
C21 C5 C6 O4 . . . . 87.84(18) ?
C4 C5 C6 O4 . . . . -31.7(2) ?
C13 C5 C6 O2 . . . . 32.45(19) ?
C21 C5 C6 O2 . . . . -88.73(15) ?
C4 C5 C6 O2 . . . . 151.69(13) ?
C6 O2 C7 C20 . . . . 55.0(2) ?
C6 O2 C7 C19 . . . . -68.8(2) ?
C6 O2 C7 C8 . . . . 173.84(16) ?
C2 C3 C9 C10 . . . . -179.63(13) ?
C4 C3 C9 C10 . . . . -55.80(17) ?
C3 C9 C10 O3 . . . . -64.18(17) ?
C3 C9 C10 C11 . . . . 56.62(18) ?
O3 C10 C11 C12 . . . . 61.99(18) ?
C9 C10 C11 C12 . . . . -57.07(18) ?
C10 C11 C12 C4 . . . . 58.32(18) ?
N1 C4 C12 C11 . . . . 65.97(17) ?
C3 C4 C12 C11 . . . . -55.16(17) ?
C5 C4 C12 C11 . . . . 178.85(13) ?
C6 C5 C13 C14 . . . . -43.1(3) ?
C21 C5 C13 C14 . . . . 77.6(2) ?
C4 C5 C13 C14 . . . . -168.18(18) ?
C6 C5 C13 C18 . . . . 141.89(15) ?
C21 C5 C13 C18 . . . . -97.41(15) ?
C4 C5 C13 C18 . . . . 16.81(16) ?
C18 C13 C14 C15 . . . . -3.1(3) ?
C5 C13 C14 C15 . . . . -177.64(17) ?
C13 C14 C15 C16 . . . . 0.4(3) ?
C14 C15 C16 C17 . . . . 1.7(3) ?
C15 C16 C17 C18 . . . . -0.9(3) ?
C16 C17 C18 N1 . . . . 177.21(17) ?
C16 C17 C18 C13 . . . . -1.9(3) ?
C4 N1 C18 C17 . . . . 161.11(17) ?
C4 N1 C18 C13 . . . . -19.74(18) ?
C14 C13 C18 C17 . . . . 3.9(3) ?
C5 C13 C18 C17 . . . . 179.65(16) ?
C14 C13 C18 N1 . . . . -175.29(15) ?
C5 C13 C18 N1 . . . . 0.46(18) ?
C22 O5 C21 O6 . . . . 1.1(3) ?
C22 O5 C21 C5 . . . . -178.41(13) ?
C13 C5 C21 O6 . . . . 35.8(2) ?
C6 C5 C21 O6 . . . . 163.97(17) ?
C4 C5 C21 O6 . . . . -73.5(2) ?
C13 C5 C21 O5 . . . . -144.68(14) ?
C6 C5 C21 O5 . . . . -16.54(18) ?
C4 C5 C21 O5 . . . . 105.94(15) ?
C21 O5 C22 C24 . . . . -60.2(2) ?
C21 O5 C22 C23 . . . . -178.08(15) ?
C21 O5 C22 C25 . . . . 65.0(2) ?
C28 O8 C27 C40 . . . . 63.03(19) ?
C28 O8 C27 C41 . . . . -178.87(15) ?
C28 O8 C27 C26 . . . . -61.46(19) ?
C27 O8 C28 O10 . . . . 1.3(3) ?
C27 O8 C28 C29 . . . . -178.10(12) ?
O10 C28 C29 C39 . . . . 23.5(2) ?
O8 C28 C29 C39 . . . . -157.07(13) ?
O10 C28 C29 C42 . . . . 151.87(16) ?
O8 C28 C29 C42 . . . . -28.68(17) ?
O10 C28 C29 C30 . . . . -85.68(19) ?
O8 C28 C29 C30 . . . . 93.77(15) ?
C34 N2 C30 C47 . . . . 150.51(13) ?
C34 N2 C30 C31 . . . . -89.17(15) ?
C34 N2 C30 C29 . . . . 30.74(15) ?
C39 C29 C30 N2 . . . . -30.23(14) ?
C42 C29 C30 N2 . . . . -159.95(12) ?
C28 C29 C30 N2 . . . . 82.38(14) ?
C39 C29 C30 C47 . . . . -148.27(13) ?
C42 C29 C30 C47 . . . . 82.01(16) ?
C28 C29 C30 C47 . . . . -35.65(17) ?
C39 C29 C30 C31 . . . . 88.59(14) ?
C42 C29 C30 C31 . . . . -41.13(17) ?
C28 C29 C30 C31 . . . . -158.79(12) ?
N2 C30 C31 C32 . . . . 56.82(17) ?
C47 C30 C31 C32 . . . . 178.53(13) ?
C29 C30 C31 C32 . . . . -55.71(17) ?
N2 C30 C31 C50 . . . . -65.97(16) ?
C47 C30 C31 C50 . . . . 55.74(16) ?
C29 C30 C31 C50 . . . . -178.50(12) ?
C33 O9 C32 O14 . . . . 10.3(2) ?
C33 O9 C32 C31 . . . . -169.99(15) ?
C50 C31 C32 O14 . . . . 30.6(2) ?
C30 C31 C32 O14 . . . . -92.7(2) ?
C50 C31 C32 O9 . . . . -149.03(14) ?
C30 C31 C32 O9 . . . . 87.60(16) ?
C30 N2 C34 C35 . . . . 161.47(16) ?
C30 N2 C34 C39 . . . . -19.37(18) ?
C39 C34 C35 C36 . . . . 0.0(3) ?
N2 C34 C35 C36 . . . . 179.04(16) ?
C34 C35 C36 C37 . . . . -1.1(3) ?
C35 C36 C37 C38 . . . . 0.5(3) ?
C36 C37 C38 C39 . . . . 1.3(3) ?
C37 C38 C39 C34 . . . . -2.4(3) ?
C37 C38 C39 C29 . . . . -176.25(17) ?
C35 C34 C39 C38 . . . . 1.8(3) ?
N2 C34 C39 C38 . . . . -177.38(15) ?
C35 C34 C39 C29 . . . . 177.08(15) ?
N2 C34 C39 C29 . . . . -2.13(18) ?
C42 C29 C39 C38 . . . . -39.1(3) ?
C28 C29 C39 C38 . . . . 80.9(2) ?
C30 C29 C39 C38 . . . . -165.05(18) ?
C42 C29 C39 C34 . . . . 146.51(14) ?
C28 C29 C39 C34 . . . . -93.49(15) ?
C30 C29 C39 C34 . . . . 20.57(16) ?
C43 O11 C42 O12 . . . . -3.3(2) ?
C43 O11 C42 C29 . . . . 172.22(14) ?
C39 C29 C42 O12 . . . . -146.93(15) ?
C28 C29 C42 O12 . . . . 92.55(18) ?
C30 C29 C42 O12 . . . . -26.8(2) ?
C39 C29 C42 O11 . . . . 37.40(19) ?
C28 C29 C42 O11 . . . . -83.12(15) ?
C30 C29 C42 O11 . . . . 157.51(13) ?
C42 O11 C43 C46 . . . . -67.9(2) ?
C42 O11 C43 C45 . . . . 174.83(18) ?
C42 O11 C43 C44 . . . . 55.8(2) ?
N2 C30 C47 C48 . . . . 66.36(17) ?
C31 C30 C47 C48 . . . . -55.80(17) ?
C29 C30 C47 C48 . . . . 178.53(13) ?
C30 C47 C48 C49 . . . . 56.65(18) ?
C47 C48 C49 O13 . . . . 64.45(18) ?
C47 C48 C49 C50 . . . . -54.55(18) ?
O13 C49 C50 C31 . . . . -65.83(18) ?
C48 C49 C50 C31 . . . . 55.46(19) ?
C32 C31 C50 C49 . . . . 179.14(14) ?
C30 C31 C50 C49 . . . . -56.97(18) ?
C53 O15 C52 C75 . . . . -74.3(2) ?
C53 O15 C52 C74 . . . . 168.28(16) ?
C53 O15 C52 C51 . . . . 49.9(2) ?
C52 O15 C53 O20 . . . . -1.6(2) ?
C52 O15 C53 C54 . . . . 175.63(14) ?
O20 C53 C54 C64 . . . . -156.85(15) ?
O15 C53 C54 C64 . . . . 25.78(19) ?
O20 C53 C54 C69 . . . . 83.47(18) ?
O15 C53 C54 C69 . . . . -93.90(15) ?
O20 C53 C54 C55 . . . . -37.6(2) ?
O15 C53 C54 C55 . . . . 145.01(13) ?
C63 N3 C55 C59 . . . . 147.20(13) ?
C63 N3 C55 C56 . . . . -91.78(15) ?
C63 N3 C55 C54 . . . . 27.72(15) ?
C64 C54 C55 N3 . . . . -25.61(14) ?
C53 C54 C55 N3 . . . . -154.35(12) ?
C69 C54 C55 N3 . . . . 86.22(14) ?
C64 C54 C55 C59 . . . . -143.57(13) ?
C53 C54 C55 C59 . . . . 87.69(16) ?
C69 C54 C55 C59 . . . . -31.75(17) ?
C64 C54 C55 C56 . . . . 92.43(14) ?
C53 C54 C55 C56 . . . . -36.31(17) ?
C69 C54 C55 C56 . . . . -155.75(12) ?
N3 C55 C56 C57 . . . . 49.31(17) ?
C59 C55 C56 C57 . . . . 170.99(13) ?
C54 C55 C56 C57 . . . . -63.24(16) ?
N3 C55 C56 C62 . . . . -72.27(16) ?
C59 C55 C56 C62 . . . . 49.41(16) ?
C54 C55 C56 C62 . . . . 175.18(12) ?
C58 O16 C57 O21 . . . . 8.8(2) ?
C58 O16 C57 C56 . . . . -171.21(14) ?
C62 C56 C57 O21 . . . . 34.3(2) ?
C55 C56 C57 O21 . . . . -89.73(19) ?
C62 C56 C57 O16 . . . . -145.78(13) ?
C55 C56 C57 O16 . . . . 90.23(16) ?
N3 C55 C59 C60 . . . . 69.39(17) ?
C56 C55 C59 C60 . . . . -52.33(17) ?
C54 C55 C59 C60 . . . . -178.09(13) ?
C55 C59 C60 C61 . . . . 58.80(17) ?
C59 C60 C61 O17 . . . . 60.26(17) ?
C59 C60 C61 C62 . . . . -59.22(17) ?
O17 C61 C62 C56 . . . . -63.33(17) ?
C60 C61 C62 C56 . . . . 57.38(17) ?
C57 C56 C62 C61 . . . . -176.58(13) ?
C55 C56 C62 C61 . . . . -53.44(17) ?
C55 N3 C63 C68 . . . . 162.20(16) ?
C55 N3 C63 C64 . . . . -19.10(18) ?
C68 C63 C64 C65 . . . . 5.6(2) ?
N3 C63 C64 C65 . . . . -173.25(14) ?
C68 C63 C64 C54 . . . . 179.33(15) ?
N3 C63 C64 C54 . . . . 0.53(18) ?
C53 C54 C64 C65 . . . . -46.3(2) ?
C69 C54 C64 C65 . . . . 74.0(2) ?
C55 C54 C64 C65 . . . . -171.06(17) ?
C53 C54 C64 C63 . . . . 140.80(14) ?
C69 C54 C64 C63 . . . . -98.86(15) ?
C55 C54 C64 C63 . . . . 16.08(16) ?
C63 C64 C65 C66 . . . . -3.5(2) ?
C54 C64 C65 C66 . . . . -175.65(16) ?
C64 C65 C66 C67 . . . . -0.8(3) ?
C65 C66 C67 C68 . . . . 3.2(3) ?
N3 C63 C68 C67 . . . . 175.46(16) ?
C64 C63 C68 C67 . . . . -3.1(2) ?
C66 C67 C68 C63 . . . . -1.2(3) ?
C70 O18 C69 O19 . . . . -1.3(3) ?
C70 O18 C69 C54 . . . . 177.72(13) ?
C64 C54 C69 O19 . . . . 44.4(2) ?
C53 C54 C69 O19 . . . . 172.20(16) ?
C55 C54 C69 O19 . . . . -64.9(2) ?
C64 C54 C69 O18 . . . . -134.67(14) ?
C53 C54 C69 O18 . . . . -6.83(18) ?
C55 C54 C69 O18 . . . . 116.05(14) ?
C69 O18 C70 C72 . . . . 63.48(19) ?
C69 O18 C70 C71 . . . . -61.7(2) ?
C69 O18 C70 C73 . . . . -179.23(15) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H14 O14 1_655 0.84 2.08 2.9157(19) 173.2 ?
O13 H40 O7 . 0.84 2.04 2.8749(19) 173.4 ?
O17 H82 O21 2_556 0.84 2.08 2.9145(18) 172.2 ?
N3 H83 O17 2_456 0.88 2.61 3.0442(17) 111.1 ?
C3 H5 O4 . 1.00 2.27 2.9565(19) 124.5 ?
C9 H35 O13 . 0.99 2.65 3.585(2) 157.1 ?
C12 H10 O6 . 0.99 2.66 3.306(2) 122.9 ?
C17 H16 O13 . 0.95 2.64 3.230(2) 121.0 ?
C19 H19 O4 . 0.98 2.53 3.106(2) 117.2 ?
C20 H20 O4 . 0.98 2.37 2.898(3) 113.0 ?
C24 H28 O19 . 0.98 2.63 3.443(2) 140.4 ?
C24 H30 O6 . 0.98 2.45 2.993(2) 114.6 ?
C25 H33 O6 . 0.98 2.49 3.062(2) 117.3 ?
C26 H47 O10 2 0.98 2.53 3.384(2) 145.5 ?
C26 H36 O10 . 0.98 2.44 3.002(2) 116.2 ?
C31 H70 O12 . 1.00 2.29 2.965(2) 123.4 ?
C35 H61 O3 1_455 0.95 2.62 3.186(2) 118.3 ?
C40 H44 O10 . 0.98 2.48 3.058(2) 117.6 ?
C41 H50 O10 2 0.98 2.41 3.298(2) 149.6 ?
C44 H53 O12 . 0.98 2.37 2.887(3) 112.4 ?
C46 H58 O12 . 0.98 2.53 3.087(2) 116.0 ?
C51 H104 O20 . 0.98 2.37 2.848(2) 109.4 ?
C56 H105 O20 . 1.00 2.27 2.9822(19) 127.1 ?
C59 H75 O19 . 0.99 2.56 3.204(2) 122.8 ?
C61 H77 O20 2_456 1.00 2.51 3.2252(19) 128.5 ?
C68 H86 O17 2_456 0.95 2.62 3.255(2) 124.7 ?
C71 H90 O19 . 0.98 2.47 3.006(2) 114.1 ?
C72 H93 O19 . 0.98 2.43 3.005(2) 117.3 ?

