# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20181105ZH_ZNZ_9285_YK03038A_0_a
_database_code_depnum_ccdc_archive 'CCDC 1951946'
loop_
_audit_author_name
_audit_author_address
'Kun Yu'
;KunYu
China
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H43 N O8'
_chemical_formula_weight         545.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   8.5713(6)
_cell_length_b                   31.375(2)
_cell_length_c                   11.2567(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.525(2)
_cell_angle_gamma                90
_cell_volume                     2916.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9120
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      54.02

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.466
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            58880
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_full        52.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10226
_reflns_number_gt                9701
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.988

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0588P)²+0.3215P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         10226
_refine_ls_number_parameters     723
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2844(5) 0.62580(13) 0.0202(4) 0.0595(10) Uani 1 1 d . . . . .
H1A H 1.370008 0.617133 -0.017652 0.089 Uiso 1 1 calc R U . . .
H1B H 1.321456 0.621473 0.109552 0.089 Uiso 1 1 calc R U . . .
H1C H 1.259014 0.655992 0.002723 0.089 Uiso 1 1 calc R U . . .
C2 C 1.1365(4) 0.59962(9) -0.0317(3) 0.0327(6) Uani 1 1 d . . . . .
C3 C 0.8960(4) 0.60903(9) 0.2805(3) 0.0342(6) Uani 1 1 d . . . . .
H3A H 0.924615 0.611754 0.370453 0.051 Uiso 1 1 calc R U . . .
H3B H 0.779358 0.603855 0.249361 0.051 Uiso 1 1 calc R U . . .
H3C H 0.924229 0.635389 0.244391 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9870(3) 0.57253(8) 0.2457(2) 0.0261(5) Uani 1 1 d . . . . .
C5 C 0.9691(3) 0.51741(8) 0.0939(2) 0.0230(5) Uani 1 1 d . . . . .
H5 H 1.064009 0.505810 0.157907 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0182(3) 0.53066(8) -0.0198(2) 0.0242(5) Uani 1 1 d . . . . .
H6 H 0.924900 0.545200 -0.078327 0.029 Uiso 1 1 calc R U . . .
C7 C 1.0743(3) 0.49298(8) -0.0860(2) 0.0269(5) Uani 1 1 d . . . . .
C8 C 0.9485(3) 0.45670(8) -0.1056(2) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.8910(3) 0.44491(8) 0.0060(2) 0.0211(5) Uani 1 1 d . . . . .
H9 H 0.987047 0.433637 0.069575 0.025 Uiso 1 1 calc R U . . .
C10 C 0.8338(3) 0.48487(8) 0.0607(2) 0.0250(5) Uani 1 1 d . . . . .
H10A H 0.739148 0.497306 0.000075 0.030 Uiso 1 1 calc R U . . .
H10B H 0.800061 0.477055 0.135395 0.030 Uiso 1 1 calc R U . . .
C11 C 1.2364(3) 0.47500(10) -0.0067(3) 0.0364(6) Uani 1 1 d . . . . .
H11A H 1.268414 0.450454 -0.048574 0.055 Uiso 1 1 calc R U . . .
H11B H 1.223712 0.466054 0.073637 0.055 Uiso 1 1 calc R U . . .
H11C H 1.320043 0.497088 0.005323 0.055 Uiso 1 1 calc R U . . .
C12 C 1.0996(4) 0.50929(10) -0.2072(3) 0.0406(7) Uani 1 1 d . . . . .
H12A H 0.995530 0.518422 -0.261600 0.061 Uiso 1 1 calc R U . . .
H12B H 1.144904 0.486439 -0.247131 0.061 Uiso 1 1 calc R U . . .
H12C H 1.174621 0.533488 -0.190686 0.061 Uiso 1 1 calc R U . . .
C13 C 0.7590(3) 0.40896(8) -0.0195(2) 0.0254(5) Uani 1 1 d . . . . .
C14 C 0.5898(3) 0.42781(10) -0.0775(3) 0.0394(7) Uani 1 1 d . . . . .
H14A H 0.509995 0.404729 -0.097399 0.059 Uiso 1 1 calc R U . . .
H14B H 0.590573 0.443247 -0.153020 0.059 Uiso 1 1 calc R U . . .
H14C H 0.561123 0.447456 -0.018997 0.059 Uiso 1 1 calc R U . . .
C15 C 0.7894(3) 0.37379(8) -0.1088(2) 0.0274(5) Uani 1 1 d . . . . .
H15 H 0.686045 0.357272 -0.134370 0.033 Uiso 1 1 calc R U . . .
C16 C 0.8096(4) 0.39418(9) -0.2279(2) 0.0345(6) Uani 1 1 d . . . . .
H16A H 0.862500 0.373281 -0.270353 0.041 Uiso 1 1 calc R U . . .
H16B H 0.700828 0.400245 -0.282890 0.041 Uiso 1 1 calc R U . . .
C17 C 0.9063(3) 0.43447(9) -0.2095(2) 0.0317(6) Uani 1 1 d . . . . .
H17 H 0.940210 0.444988 -0.277711 0.038 Uiso 1 1 calc R U . . .
C18 C 1.0929(3) 0.35948(9) -0.0182(3) 0.0302(6) Uani 1 1 d . . . . .
H18A H 1.107810 0.374824 -0.090209 0.045 Uiso 1 1 calc R U . . .
H18B H 1.171861 0.336243 0.003091 0.045 Uiso 1 1 calc R U . . .
H18C H 1.108849 0.379152 0.051655 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9199(3) 0.34095(8) -0.0484(2) 0.0261(5) Uani 1 1 d . . . . .
C20 C 0.8766(3) 0.32152(8) 0.0664(2) 0.0259(5) Uani 1 1 d . . . . .
C21 C 0.7047(3) 0.30259(9) 0.0377(3) 0.0333(6) Uani 1 1 d . . . . .
H21A H 0.690053 0.288089 0.111101 0.050 Uiso 1 1 calc R U . . .
H21B H 0.689834 0.282114 -0.030132 0.050 Uiso 1 1 calc R U . . .
H21C H 0.624780 0.325530 0.013966 0.050 Uiso 1 1 calc R U . . .
C22 C 0.8855(3) 0.35640(8) 0.1631(2) 0.0272(5) Uani 1 1 d . . . . .
H22A H 0.860528 0.344167 0.237029 0.033 Uiso 1 1 calc R U . . .
H22B H 0.996106 0.368507 0.188344 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7645(3) 0.39111(8) 0.1088(2) 0.0274(5) Uani 1 1 d . . . . .
C24 C 0.9232(4) 0.30067(9) -0.1265(3) 0.0363(6) Uani 1 1 d . U . . .
H24A H 0.813354 0.293647 -0.178100 0.044 Uiso 1 1 calc R U . . .
H24B H 0.996058 0.304681 -0.180588 0.044 Uiso 1 1 calc R U . . .
C25 C 0.9875(4) 0.26542(9) -0.0304(3) 0.0377(7) Uani 1 1 d . U . . .
H25 H 0.911711 0.240561 -0.045995 0.045 Uiso 1 1 calc R U . . .
C26 C 0.9993(4) 0.28431(8) 0.0975(2) 0.0303(6) Uani 1 1 d . U . . .
H26 H 1.109811 0.296967 0.128825 0.036 Uiso 1 1 calc R U . . .
C27 C 0.9776(3) 0.25196(9) 0.1916(2) 0.0300(6) Uani 1 1 d . . . . .
C28 C 0.9898(4) 0.26628(10) 0.3191(3) 0.0427(7) Uani 1 1 d . . . . .
H28A H 0.882589 0.274968 0.325675 0.064 Uiso 1 1 calc R U . . .
H28B H 1.064390 0.290499 0.339336 0.064 Uiso 1 1 calc R U . . .
H28C H 1.030436 0.242851 0.376608 0.064 Uiso 1 1 calc R U . . .
C29 C 1.1662(7) 0.21197(15) -0.0685(4) 0.0696(12) Uani 1 1 d . U . . .
C30 C 1.3427(8) 0.2005(2) -0.0476(5) 0.1033(19) Uani 1 1 d . U . . .
H30A H 1.358906 0.170526 -0.022456 0.155 Uiso 1 1 calc R U . . .
H30B H 1.408916 0.218644 0.017361 0.155 Uiso 1 1 calc R U . . .
H30C H 1.374583 0.204737 -0.124078 0.155 Uiso 1 1 calc R U . . .
C31 C 0.0635(3) 0.39479(9) 0.4871(3) 0.0335(6) Uani 1 1 d . . . . .
H31A H -0.048642 0.389811 0.439518 0.050 Uiso 1 1 calc R U . . .
H31B H 0.065692 0.403039 0.571520 0.050 Uiso 1 1 calc R U . . .
H31C H 0.126645 0.368633 0.488995 0.050 Uiso 1 1 calc R U . . .
C32 C 0.1353(3) 0.42980(8) 0.4280(3) 0.0256(5) Uani 1 1 d . . . . .
C33 C 0.4501(4) 0.36071(9) 0.3019(3) 0.0334(6) Uani 1 1 d . . . . .
H33A H 0.527883 0.338377 0.296579 0.050 Uiso 1 1 calc R U . . .
H33B H 0.405016 0.373244 0.220146 0.050 Uiso 1 1 calc R U . . .
H33C H 0.362484 0.348333 0.331547 0.050 Uiso 1 1 calc R U . . .
C34 C 0.5336(3) 0.39441(8) 0.3891(2) 0.0242(5) Uani 1 1 d . . . . .
C35 C 0.3443(3) 0.48283(7) 0.4687(2) 0.0216(5) Uani 1 1 d . . . . .
H35 H 0.276182 0.494701 0.389192 0.026 Uiso 1 1 calc R U . . .
C36 C 0.5038(3) 0.46625(7) 0.4534(2) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.568626 0.454031 0.533470 0.024 Uiso 1 1 calc R U . . .
C37 C 0.6037(3) 0.50134(8) 0.4114(2) 0.0209(5) Uani 1 1 d . . . . .
C38 C 0.6217(3) 0.53947(7) 0.4999(2) 0.0205(5) Uani 1 1 d . . . . .
C39 C 0.4688(3) 0.55426(7) 0.5325(2) 0.0203(5) Uani 1 1 d . . . . .
H39 H 0.396237 0.567156 0.456358 0.024 Uiso 1 1 calc R U . . .
C40 C 0.3772(3) 0.51629(8) 0.5683(2) 0.0251(5) Uani 1 1 d . . . . .
H40A H 0.442418 0.503755 0.646559 0.030 Uiso 1 1 calc R U . . .
H40B H 0.273439 0.526305 0.581252 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5174(3) 0.51636(9) 0.2796(2) 0.0268(5) Uani 1 1 d . . . . .
H41A H 0.583068 0.538229 0.253779 0.040 Uiso 1 1 calc R U . . .
H41B H 0.411312 0.528297 0.278495 0.040 Uiso 1 1 calc R U . . .
H41C H 0.502886 0.492087 0.222917 0.040 Uiso 1 1 calc R U . . .
C42 C 0.7670(3) 0.48241(8) 0.4087(2) 0.0269(5) Uani 1 1 d . . . . .
H42A H 0.826599 0.473763 0.492160 0.040 Uiso 1 1 calc R U . . .
H42B H 0.829830 0.503829 0.378000 0.040 Uiso 1 1 calc R U . . .
H42C H 0.749315 0.457511 0.354162 0.040 Uiso 1 1 calc R U . . .
C43 C 0.5022(3) 0.58966(8) 0.6353(2) 0.0237(5) Uani 1 1 d . . . . .
C44 C 0.6260(3) 0.62365(8) 0.6162(2) 0.0239(5) Uani 1 1 d . . . . .
H44 H 0.657144 0.640274 0.694847 0.029 Uiso 1 1 calc R U . . .
C45 C 0.7828(3) 0.60206(8) 0.6059(2) 0.0262(5) Uani 1 1 d . . . . .
H45A H 0.841525 0.622112 0.565350 0.031 Uiso 1 1 calc R U . . .
H45B H 0.852286 0.596623 0.690087 0.031 Uiso 1 1 calc R U . . .
C46 C 0.7594(3) 0.56103(8) 0.5359(2) 0.0243(5) Uani 1 1 d . . . . .
H46 H 0.851133 0.549377 0.515447 0.029 Uiso 1 1 calc R U . . .
C47 C 0.5702(4) 0.57001(9) 0.7631(3) 0.0348(6) Uani 1 1 d . . . . .
H47A H 0.607739 0.592729 0.823761 0.052 Uiso 1 1 calc R U . . .
H47B H 0.661112 0.551221 0.761886 0.052 Uiso 1 1 calc R U . . .
H47C H 0.485320 0.553478 0.785542 0.052 Uiso 1 1 calc R U . . .
C48 C 0.5560(3) 0.65664(8) 0.5147(2) 0.0228(5) Uani 1 1 d . . . . .
C49 C 0.5200(3) 0.63794(8) 0.3834(2) 0.0256(5) Uani 1 1 d . . . . .
H49A H 0.608015 0.618717 0.378032 0.038 Uiso 1 1 calc R U . . .
H49B H 0.511371 0.661144 0.323698 0.038 Uiso 1 1 calc R U . . .
H49C H 0.417872 0.622076 0.365044 0.038 Uiso 1 1 calc R U . . .
C50 C 0.4032(3) 0.67806(7) 0.5406(2) 0.0224(5) Uani 1 1 d . . . . .
C51 C 0.4363(4) 0.69759(8) 0.6714(2) 0.0289(6) Uani 1 1 d . . . . .
H51A H 0.341314 0.713862 0.677930 0.043 Uiso 1 1 calc R U . . .
H51B H 0.530338 0.716560 0.686073 0.043 Uiso 1 1 calc R U . . .
H51C H 0.458008 0.674707 0.732869 0.043 Uiso 1 1 calc R U . . .
C52 C 0.2711(3) 0.64432(8) 0.5311(2) 0.0244(5) Uani 1 1 d . . . . .
H52A H 0.173226 0.657613 0.545873 0.029 Uiso 1 1 calc R U . . .
H52B H 0.241309 0.631662 0.447474 0.029 Uiso 1 1 calc R U . . .
C53 C 0.3348(3) 0.60992(8) 0.6266(2) 0.0270(6) Uani 1 1 d . . . . .
C54 C 0.6663(3) 0.69575(8) 0.5173(3) 0.0302(6) Uani 1 1 d . . . . .
H54A H 0.737625 0.691364 0.462181 0.036 Uiso 1 1 calc R U . . .
H54B H 0.734288 0.701219 0.601911 0.036 Uiso 1 1 calc R U . . .
C55 C 0.5480(3) 0.73308(8) 0.4713(3) 0.0262(5) Uani 1 1 d . . . . .
H55 H 0.564134 0.755241 0.537309 0.031 Uiso 1 1 calc R U . . .
C56 C 0.3753(3) 0.71506(8) 0.4456(2) 0.0239(5) Uani 1 1 d . . . . .
H56 H 0.347708 0.702023 0.361502 0.029 Uiso 1 1 calc R U . . .
C57 C 0.6593(5) 0.80811(13) 0.2542(4) 0.0558(9) Uani 1 1 d . . . . .
H57A H 0.564903 0.826123 0.218851 0.084 Uiso 1 1 calc R U . . .
H57B H 0.662929 0.784724 0.197301 0.084 Uiso 1 1 calc R U . . .
H57C H 0.758224 0.825200 0.267670 0.084 Uiso 1 1 calc R U . . .
C58 C 0.6470(3) 0.79028(9) 0.3742(3) 0.0365(7) Uani 1 1 d . . . . .
C59 C 0.2469(3) 0.74797(8) 0.4468(2) 0.0228(5) Uani 1 1 d . . . . .
C60 C 0.0732(3) 0.73527(9) 0.3999(3) 0.0313(6) Uani 1 1 d . . . . .
H60A H 0.004084 0.760194 0.399143 0.047 Uiso 1 1 calc R U . . .
H60B H 0.047931 0.713290 0.453743 0.047 Uiso 1 1 calc R U . . .
H60C H 0.053808 0.723993 0.316006 0.047 Uiso 1 1 calc R U . . .
N1 N 0.9583(3) 0.21338(8) 0.1551(2) 0.0366(6) Uani 1 1 d . . . . .
N2 N 0.2985(3) 0.78529(7) 0.4803(2) 0.0275(5) Uani 1 1 d . . . . .
O1 O 1.0213(3) 0.61124(6) -0.11015(19) 0.0402(5) Uani 1 1 d . . . . .
O2 O 1.1509(2) 0.56078(6) 0.02025(18) 0.0315(4) Uani 1 1 d . . . . .
O3 O 1.1186(3) 0.56098(8) 0.3033(2) 0.0510(6) Uani 1 1 d . . . . .
O4 O 0.9022(2) 0.55457(5) 0.14056(16) 0.0264(4) Uani 1 1 d . . . . .
O5 O 0.6760(3) 0.40511(6) 0.1676(2) 0.0420(5) Uani 1 1 d . . . . .
O6 O 1.1510(3) 0.25146(8) -0.0294(2) 0.0549(6) Uani 1 1 d . U . . .
O7 O 1.0493(6) 0.18915(10) -0.1166(3) 0.0869(11) Uani 1 1 d . U . . .
O8 O 0.9458(3) 0.18519(7) 0.2498(2) 0.0438(5) Uani 1 1 d . . . . .
H8 H 0.945857 0.159933 0.225040 0.066 Uiso 1 1 calc R U . . .
O9 O 0.0900(2) 0.43990(6) 0.32150(19) 0.0359(4) Uani 1 1 d . . . . .
O10 O 0.2610(2) 0.44818(5) 0.51142(17) 0.0255(4) Uani 1 1 d . . . . .
O11 O 0.6506(2) 0.38871(6) 0.47526(18) 0.0313(4) Uani 1 1 d . . . . .
O12 O 0.4617(2) 0.43233(5) 0.36191(16) 0.0226(3) Uani 1 1 d . . . . .
O13 O 0.2546(3) 0.59864(7) 0.6947(2) 0.0449(6) Uani 1 1 d . . . . .
O14 O 0.1711(2) 0.81481(6) 0.4729(2) 0.0341(4) Uani 1 1 d . . . . .
H14 H 0.209105 0.839639 0.482626 0.051 Uiso 1 1 calc R U . . .
O15 O 0.6996(3) 0.80745(8) 0.4718(3) 0.0546(6) Uani 1 1 d . . . . .
O16 O 0.5700(2) 0.75239(6) 0.35935(18) 0.0334(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.493(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.192(4) . ?
C2 O2 1.343(4) . ?
C3 C4 1.496(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 O3 1.197(3) . ?
C4 O4 1.336(3) . ?
C5 O4 1.458(3) . ?
C5 C6 1.508(3) . ?
C5 C10 1.515(3) . ?
C5 H5 1.0000 . ?
C6 O2 1.454(3) . ?
C6 C7 1.542(4) . ?
C6 H6 1.0000 . ?
C7 C12 1.526(4) . ?
C7 C8 1.543(4) . ?
C7 C11 1.543(4) . ?
C8 C17 1.326(4) . ?
C8 C9 1.513(3) . ?
C9 C10 1.534(3) . ?
C9 C13 1.569(3) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.540(4) . ?
C13 C23 1.538(4) . ?
C13 C15 1.562(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C19 1.539(4) . ?
C15 C16 1.536(4) . ?
C15 H15 1.0000 . ?
C16 C17 1.495(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17 0.9500 . ?
C18 C19 1.543(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.544(4) . ?
C19 C20 1.561(3) . ?
C20 C22 1.531(3) . ?
C20 C21 1.541(4) . ?
C20 C26 1.548(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O5 1.215(3) . ?
C24 C25 1.542(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O6 1.466(4) . ?
C25 C26 1.535(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.514(4) . ?
C26 H26 1.0000 . ?
C27 N1 1.275(4) . ?
C27 C28 1.480(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O7 1.233(7) . ?
C29 O6 1.333(5) . ?
C29 C30 1.510(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.499(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 O9 1.200(3) . ?
C32 O10 1.354(3) . ?
C33 C34 1.489(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 O11 1.208(3) . ?
C34 O12 1.337(3) . ?
C35 O10 1.451(3) . ?
C35 C40 1.507(3) . ?
C35 C36 1.516(3) . ?
C35 H35 1.0000 . ?
C36 O12 1.458(3) . ?
C36 C37 1.544(3) . ?
C36 H36 1.0000 . ?
C37 C42 1.529(3) . ?
C37 C38 1.538(3) . ?
C37 C41 1.544(3) . ?
C38 C46 1.326(4) . ?
C38 C39 1.525(3) . ?
C39 C40 1.538(3) . ?
C39 C43 1.574(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C47 1.530(4) . ?
C43 C53 1.548(4) . ?
C43 C44 1.559(3) . ?
C44 C45 1.537(3) . ?
C44 C48 1.540(3) . ?
C44 H44 1.0000 . ?
C45 C46 1.494(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.543(4) . ?
C48 C54 1.544(3) . ?
C48 C50 1.567(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C52 1.533(3) . ?
C50 C51 1.550(3) . ?
C50 C56 1.552(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.518(4) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O13 1.211(3) . ?
C54 C55 1.545(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 O16 1.455(3) . ?
C55 C56 1.538(3) . ?
C55 H55 1.0000 . ?
C56 C59 1.512(3) . ?
C56 H56 1.0000 . ?
C57 C58 1.491(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 O15 1.198(4) . ?
C58 O16 1.348(4) . ?
C59 N2 1.273(3) . ?
C59 C60 1.494(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N1 O8 1.412(3) . ?
N2 O14 1.417(3) . ?
O8 H8 0.8400 . ?
O14 H14 0.8400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 O2 124.2(3) . . ?
O1 C2 C1 124.8(3) . . ?
O2 C2 C1 111.1(3) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 O4 124.2(2) . . ?
O3 C4 C3 124.9(3) . . ?
O4 C4 C3 110.9(2) . . ?
O4 C5 C6 108.13(19) . . ?
O4 C5 C10 106.19(19) . . ?
C6 C5 C10 110.2(2) . . ?
O4 C5 H5 110.7 . . ?
C6 C5 H5 110.7 . . ?
C10 C5 H5 110.7 . . ?
O2 C6 C5 106.8(2) . . ?
O2 C6 C7 109.2(2) . . ?
C5 C6 C7 113.1(2) . . ?
O2 C6 H6 109.2 . . ?
C5 C6 H6 109.2 . . ?
C7 C6 H6 109.2 . . ?
C12 C7 C6 108.2(2) . . ?
C12 C7 C8 112.4(2) . . ?
C6 C7 C8 109.79(19) . . ?
C12 C7 C11 108.6(2) . . ?
C6 C7 C11 110.5(2) . . ?
C8 C7 C11 107.4(2) . . ?
C17 C8 C9 122.1(2) . . ?
C17 C8 C7 122.0(2) . . ?
C9 C8 C7 115.6(2) . . ?
C8 C9 C10 110.1(2) . . ?
C8 C9 C13 113.8(2) . . ?
C10 C9 C13 111.62(19) . . ?
C8 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C13 C9 H9 107.0 . . ?
C5 C10 C9 110.1(2) . . ?
C5 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C5 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C23 109.1(2) . . ?
C14 C13 C15 107.4(2) . . ?
C23 C13 C15 112.3(2) . . ?
C14 C13 C9 110.6(2) . . ?
C23 C13 C9 104.5(2) . . ?
C15 C13 C9 112.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C15 C16 115.2(2) . . ?
C19 C15 C13 114.5(2) . . ?
C16 C15 C13 110.2(2) . . ?
C19 C15 H15 105.3 . . ?
C16 C15 H15 105.3 . . ?
C13 C15 H15 105.3 . . ?
C17 C16 C15 114.8(2) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.5 . . ?
C8 C17 C16 125.2(3) . . ?
C8 C17 H17 117.4 . . ?
C16 C17 H17 117.4 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C19 C24 114.7(2) . . ?
C15 C19 C18 112.8(2) . . ?
C24 C19 C18 105.7(2) . . ?
C15 C19 C20 108.8(2) . . ?
C24 C19 C20 101.3(2) . . ?
C18 C19 C20 113.1(2) . . ?
C22 C20 C21 106.7(2) . . ?
C22 C20 C26 118.5(2) . . ?
C21 C20 C26 108.1(2) . . ?
C22 C20 C19 109.4(2) . . ?
C21 C20 C19 113.8(2) . . ?
C26 C20 C19 100.6(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 109.2(2) . . ?
C23 C22 H22A 109.8 . . ?
C20 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
C20 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
O5 C23 C22 120.0(3) . . ?
O5 C23 C13 120.9(3) . . ?
C22 C23 C13 119.1(2) . . ?
C25 C24 C19 104.2(2) . . ?
C25 C24 H24A 110.9 . . ?
C19 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C19 C24 H24B 110.9 . . ?
H24A C24 H24B 108.9 . . ?
O6 C25 C26 106.6(2) . . ?
O6 C25 C24 112.4(2) . . ?
C26 C25 C24 107.6(2) . . ?
O6 C25 H25 110.1 . . ?
C26 C25 H25 110.1 . . ?
C24 C25 H25 110.1 . . ?
C27 C26 C25 114.1(2) . . ?
C27 C26 C20 117.4(2) . . ?
C25 C26 C20 102.0(2) . . ?
C27 C26 H26 107.6 . . ?
C25 C26 H26 107.6 . . ?
C20 C26 H26 107.6 . . ?
N1 C27 C28 124.8(3) . . ?
N1 C27 C26 116.1(2) . . ?
C28 C27 C26 119.0(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O7 C29 O6 123.0(4) . . ?
O7 C29 C30 126.3(4) . . ?
O6 C29 C30 110.7(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O9 C32 O10 124.4(2) . . ?
O9 C32 C31 125.1(2) . . ?
O10 C32 C31 110.4(2) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O11 C34 O12 123.3(2) . . ?
O11 C34 C33 125.0(2) . . ?
O12 C34 C33 111.7(2) . . ?
O10 C35 C40 106.61(19) . . ?
O10 C35 C36 108.62(18) . . ?
C40 C35 C36 109.19(19) . . ?
O10 C35 H35 110.8 . . ?
C40 C35 H35 110.8 . . ?
C36 C35 H35 110.8 . . ?
O12 C36 C35 105.69(18) . . ?
O12 C36 C37 110.94(18) . . ?
C35 C36 C37 112.39(19) . . ?
O12 C36 H36 109.2 . . ?
C35 C36 H36 109.2 . . ?
C37 C36 H36 109.2 . . ?
C42 C37 C38 112.4(2) . . ?
C42 C37 C36 108.35(19) . . ?
C38 C37 C36 108.94(19) . . ?
C42 C37 C41 107.8(2) . . ?
C38 C37 C41 108.9(2) . . ?
C36 C37 C41 110.4(2) . . ?
C46 C38 C39 121.5(2) . . ?
C46 C38 C37 121.5(2) . . ?
C39 C38 C37 116.66(19) . . ?
C38 C39 C40 111.05(19) . . ?
C38 C39 C43 113.1(2) . . ?
C40 C39 C43 111.06(19) . . ?
C38 C39 H39 107.1 . . ?
C40 C39 H39 107.1 . . ?
C43 C39 H39 107.1 . . ?
C35 C40 C39 110.6(2) . . ?
C35 C40 H40A 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C47 C43 C53 109.8(2) . . ?
C47 C43 C44 107.7(2) . . ?
C53 C43 C44 111.32(19) . . ?
C47 C43 C39 110.8(2) . . ?
C53 C43 C39 105.1(2) . . ?
C44 C43 C39 112.22(19) . . ?
C45 C44 C48 114.5(2) . . ?
C45 C44 C43 110.5(2) . . ?
C48 C44 C43 114.7(2) . . ?
C45 C44 H44 105.4 . . ?
C48 C44 H44 105.4 . . ?
C43 C44 H44 105.4 . . ?
C46 C45 C44 115.0(2) . . ?
C46 C45 H45A 108.5 . . ?
C44 C45 H45A 108.5 . . ?
C46 C45 H45B 108.5 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C38 C46 C45 125.7(2) . . ?
C38 C46 H46 117.1 . . ?
C45 C46 H46 117.1 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 C49 113.2(2) . . ?
C44 C48 C54 113.9(2) . . ?
C49 C48 C54 106.5(2) . . ?
C44 C48 C50 109.2(2) . . ?
C49 C48 C50 112.2(2) . . ?
C54 C48 C50 101.16(19) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C51 106.4(2) . . ?
C52 C50 C56 119.6(2) . . ?
C51 C50 C56 108.3(2) . . ?
C52 C50 C48 109.24(19) . . ?
C51 C50 C48 113.4(2) . . ?
C56 C50 C48 100.10(19) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C50 108.8(2) . . ?
C53 C52 H52A 109.9 . . ?
C50 C52 H52A 109.9 . . ?
C53 C52 H52B 109.9 . . ?
C50 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
O13 C53 C52 119.9(2) . . ?
O13 C53 C43 120.9(2) . . ?
C52 C53 C43 119.2(2) . . ?
C48 C54 C55 104.6(2) . . ?
C48 C54 H54A 110.8 . . ?
C55 C54 H54A 110.8 . . ?
C48 C54 H54B 110.8 . . ?
C55 C54 H54B 110.8 . . ?
H54A C54 H54B 108.9 . . ?
O16 C55 C56 109.4(2) . . ?
O16 C55 C54 112.3(2) . . ?
C56 C55 C54 107.24(19) . . ?
O16 C55 H55 109.3 . . ?
C56 C55 H55 109.3 . . ?
C54 C55 H55 109.3 . . ?
C59 C56 C55 114.4(2) . . ?
C59 C56 C50 118.9(2) . . ?
C55 C56 C50 100.5(2) . . ?
C59 C56 H56 107.4 . . ?
C55 C56 H56 107.4 . . ?
C50 C56 H56 107.4 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O15 C58 O16 124.1(3) . . ?
O15 C58 C57 124.2(3) . . ?
O16 C58 C57 111.7(3) . . ?
N2 C59 C60 125.7(2) . . ?
N2 C59 C56 115.8(2) . . ?
C60 C59 C56 118.2(2) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C27 N1 O8 112.4(2) . . ?
C59 N2 O14 112.5(2) . . ?
C2 O2 C6 118.8(2) . . ?
C4 O4 C5 118.90(19) . . ?
C29 O6 C25 117.0(4) . . ?
N1 O8 H8 109.5 . . ?
C32 O10 C35 117.36(19) . . ?
C34 O12 C36 118.43(19) . . ?
N2 O14 H14 109.5 . . ?
C58 O16 C55 115.6(2) . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_cu_20181106znz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1951947'
loop_
_audit_author_name
_audit_author_address
'Kun Yu'
;University of Jinan 
China
;
_audit_update_record             
;
2019-09-06 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H47 N3 O9'
_chemical_formula_weight         665.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8304(3)
_cell_length_b                   15.9589(4)
_cell_length_c                   21.2922(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3680.17(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4448
_cell_measurement_theta_min      32.06
_cell_measurement_theta_max      68.31

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.709
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10488
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.461
_diffrn_reflns_theta_max         58.926
_diffrn_reflns_theta_full        58.926
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_point_group_measured_fraction_full 0.907
_reflns_number_total             4789
_reflns_number_gt                4668
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.701
_reflns_Friedel_fraction_max     0.861
_reflns_Friedel_fraction_full    0.861

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+0.5836P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1862 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4789
_refine_ls_number_parameters     442
_refine_ls_number_restraints     132
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.290
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3841(4) 0.4113(2) 0.33680(16) 0.0583(9) Uani 1 1 d . . . . .
C2 C 0.2927(4) 0.4665(2) 0.35515(17) 0.0573(9) Uani 1 1 d . . . . .
H2 H 0.268233 0.510969 0.328211 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2380(3) 0.4565(2) 0.41253(15) 0.0516(8) Uani 1 1 d . . . . .
H3 H 0.174204 0.493644 0.425320 0.062 Uiso 1 1 calc R U . . .
C4 C 0.2751(3) 0.3923(2) 0.45209(15) 0.0482(8) Uani 1 1 d . . . . .
C5 C 0.3646(4) 0.3354(3) 0.43230(19) 0.0711(11) Uani 1 1 d . . . . .
H5 H 0.387761 0.289993 0.458615 0.085 Uiso 1 1 calc R U . . .
C6 C 0.4195(5) 0.3454(3) 0.37421(19) 0.0737(12) Uani 1 1 d . . . . .
H6 H 0.480918 0.307189 0.360308 0.088 Uiso 1 1 calc R U . . .
C7 C 0.2367(3) 0.3282(2) 0.60887(14) 0.0465(7) Uani 1 1 d . . . . .
C8 C 0.1337(4) 0.3799(3) 0.63402(18) 0.0707(11) Uani 1 1 d . . . . .
H8A H 0.154381 0.439413 0.629851 0.106 Uiso 1 1 calc R U . . .
H8B H 0.120610 0.366401 0.678424 0.106 Uiso 1 1 calc R U . . .
H8C H 0.058091 0.367947 0.610332 0.106 Uiso 1 1 calc R U . . .
C9 C 0.3032(3) 0.2682(2) 0.65200(15) 0.0447(7) Uani 1 1 d . U . . .
H9 H 0.240564 0.243037 0.680851 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3701(4) 0.1962(2) 0.61842(18) 0.0585(9) Uani 1 1 d . U . . .
H10 H 0.400279 0.215717 0.576513 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4797(4) 0.1700(2) 0.65905(17) 0.0635(9) Uani 1 1 d . U . . .
H11A H 0.558601 0.181657 0.637240 0.076 Uiso 1 1 calc R U . . .
H11B H 0.475627 0.109462 0.668997 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4688(3) 0.22305(19) 0.71941(15) 0.0437(7) Uani 1 1 d . U . . .
C13 C 0.4092(3) 0.30534(18) 0.69333(13) 0.0402(6) Uani 1 1 d . . . . .
C14 C 0.4951(4) 0.3568(2) 0.65084(17) 0.0585(9) Uani 1 1 d . . . . .
H14A H 0.447992 0.402048 0.630998 0.088 Uiso 1 1 calc R U . . .
H14B H 0.530020 0.320374 0.618318 0.088 Uiso 1 1 calc R U . . .
H14C H 0.561974 0.380751 0.676085 0.088 Uiso 1 1 calc R U . . .
C15 C 0.3840(3) 0.17467(19) 0.76437(16) 0.0498(8) Uani 1 1 d . . . . .
H15A H 0.313029 0.152716 0.741060 0.075 Uiso 1 1 calc R U . . .
H15B H 0.355026 0.212345 0.797587 0.075 Uiso 1 1 calc R U . . .
H15C H 0.429915 0.128068 0.783166 0.075 Uiso 1 1 calc R U . . .
C16 C 0.3736(3) 0.36169(18) 0.74825(15) 0.0437(7) Uani 1 1 d . . . . .
H16A H 0.332194 0.412802 0.732397 0.052 Uiso 1 1 calc R U . . .
H16B H 0.315341 0.331835 0.776242 0.052 Uiso 1 1 calc R U . . .
C17 C 0.4890(3) 0.3856(2) 0.78455(15) 0.0484(7) Uani 1 1 d . . . . .
C18 C 0.5859(3) 0.3183(2) 0.80005(15) 0.0483(8) Uani 1 1 d . . . . .
C19 C 0.5935(3) 0.2466(2) 0.74964(16) 0.0527(8) Uani 1 1 d . . . . .
H19 H 0.643814 0.270605 0.714608 0.063 Uiso 1 1 calc R U . . .
C20 C 0.7143(4) 0.3604(4) 0.8028(2) 0.0818(14) Uani 1 1 d . . . . .
H20A H 0.739197 0.377501 0.760492 0.123 Uiso 1 1 calc R U . . .
H20B H 0.774749 0.320541 0.819648 0.123 Uiso 1 1 calc R U . . .
H20C H 0.710424 0.409726 0.830144 0.123 Uiso 1 1 calc R U . . .
C21 C 0.5460(3) 0.28531(19) 0.86715(15) 0.0393(7) Uani 1 1 d . . . . .
H21 H 0.453733 0.284872 0.868024 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5886(3) 0.1967(2) 0.88247(16) 0.0452(7) Uani 1 1 d . . . . .
C23 C 0.6460(3) 0.1491(3) 0.84049(18) 0.0624(10) Uani 1 1 d . . . . .
H23 H 0.674829 0.095943 0.854109 0.075 Uiso 1 1 calc R U . . .
C24 C 0.6690(4) 0.1723(3) 0.77399(19) 0.0723(12) Uani 1 1 d . . . . .
H24A H 0.651053 0.123019 0.747299 0.087 Uiso 1 1 calc R U . . .
H24B H 0.757720 0.185658 0.769092 0.087 Uiso 1 1 calc R U . . .
C25 C 0.5888(3) 0.3449(2) 0.91959(15) 0.0478(7) Uani 1 1 d . . . . .
H25A H 0.680097 0.347817 0.919521 0.057 Uiso 1 1 calc R U . . .
H25B H 0.556744 0.401883 0.911004 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5451(3) 0.3169(2) 0.98349(14) 0.0430(7) Uani 1 1 d . . . . .
H26 H 0.453061 0.319994 0.986482 0.052 Uiso 1 1 calc R U . . .
C27 C 0.5903(3) 0.2290(2) 0.99690(15) 0.0433(7) Uani 1 1 d . . . . .
H27 H 0.682453 0.229732 0.999786 0.052 Uiso 1 1 calc R U . . .
C28 C 0.5513(3) 0.16398(19) 0.94738(16) 0.0449(7) Uani 1 1 d . . . . .
C29 C 0.6133(4) 0.0804(2) 0.9642(2) 0.0628(10) Uani 1 1 d . . . . .
H29A H 0.585231 0.036819 0.935122 0.094 Uiso 1 1 calc R U . . .
H29B H 0.591153 0.064710 1.007253 0.094 Uiso 1 1 calc R U . . .
H29C H 0.703146 0.086417 0.961001 0.094 Uiso 1 1 calc R U . . .
C30 C 0.4098(3) 0.1505(2) 0.94880(19) 0.0585(9) Uani 1 1 d . . . . .
H30A H 0.368037 0.202525 0.936705 0.088 Uiso 1 1 calc R U . . .
H30B H 0.384250 0.134502 0.991309 0.088 Uiso 1 1 calc R U . . .
H30C H 0.387380 0.105861 0.919297 0.088 Uiso 1 1 calc R U . . .
C31 C 0.6181(3) 0.1901(2) 1.10554(16) 0.0512(8) Uani 1 1 d . . . . .
C32 C 0.5491(4) 0.1800(4) 1.1657(2) 0.0886(16) Uani 1 1 d . . . . .
H32A H 0.605555 0.160231 1.198492 0.133 Uiso 1 1 calc R U . . .
H32B H 0.482579 0.139057 1.159964 0.133 Uiso 1 1 calc R U . . .
H32C H 0.513744 0.234004 1.178225 0.133 Uiso 1 1 calc R U . . .
C33 C 0.5405(3) 0.4333(2) 1.05465(16) 0.0501(8) Uani 1 1 d . . . . .
C34 C 0.6111(4) 0.4743(3) 1.10655(19) 0.0684(11) Uani 1 1 d . . . . .
H34A H 0.646346 0.527151 1.091454 0.103 Uiso 1 1 calc R U . . .
H34B H 0.677815 0.437074 1.120345 0.103 Uiso 1 1 calc R U . . .
H34C H 0.555560 0.485516 1.141880 0.103 Uiso 1 1 calc R U . . .
C35 C 0.1803(7) 0.0282(4) 0.5520(4) 0.132(2) Uani 1 1 d . U . . .
H35A H 0.113569 0.055064 0.528370 0.197 Uiso 1 1 calc R U . . .
H35B H 0.150040 0.012185 0.593731 0.197 Uiso 1 1 calc R U . . .
H35C H 0.208222 -0.021924 0.529546 0.197 Uiso 1 1 calc R U . . .
C36 C 0.2840(7) 0.0871(4) 0.5588(4) 0.1137(17) Uani 1 1 d . U . . .
N1 N 0.4436(4) 0.4220(3) 0.27621(17) 0.0773(10) Uani 1 1 d . . . . .
N2 N 0.2218(3) 0.38564(18) 0.51068(12) 0.0530(7) Uani 1 1 d . . . . .
H2A H 0.156353 0.415237 0.521116 0.064 Uiso 1 1 calc R U . . .
N3 N 0.2755(3) 0.33078(18) 0.55176(13) 0.0517(7) Uani 1 1 d . . . . .
O1 O 0.4143(5) 0.4822(3) 0.24421(17) 0.1139(14) Uani 1 1 d . . . . .
O2 O 0.5189(4) 0.3694(3) 0.25908(17) 0.1107(13) Uani 1 1 d . . . . .
O3 O 0.5019(3) 0.45734(16) 0.80183(15) 0.0817(9) Uani 1 1 d . . . . .
O4 O 0.3687(7) 0.0950(4) 0.5211(3) 0.168(2) Uani 1 1 d . U . . .
O5 O 0.2804(3) 0.13029(17) 0.61003(15) 0.0819(9) Uani 1 1 d . U . . .
O6 O 0.6023(2) 0.36817(15) 1.03113(11) 0.0509(6) Uani 1 1 d . . . . .
O7 O 0.4413(2) 0.45547(18) 1.03606(15) 0.0718(8) Uani 1 1 d . . . . .
O8 O 0.53969(19) 0.20610(17) 1.05788(11) 0.0527(6) Uani 1 1 d . . . . .
O9 O 0.7268(2) 0.18369(18) 1.10039(11) 0.0597(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.374(6) . ?
C1 C2 1.381(6) . ?
C1 N1 1.452(5) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.379(5) . ?
C4 C5 1.393(5) . ?
C5 C6 1.381(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 N3 1.287(4) . ?
C7 C8 1.488(5) . ?
C7 C9 1.509(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.535(5) . ?
C9 C13 1.563(4) . ?
C9 H9 1.0000 . ?
C10 O5 1.443(5) . ?
C10 C11 1.527(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.544(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C15 1.535(5) . ?
C12 C19 1.543(5) . ?
C12 C13 1.565(4) . ?
C13 C16 1.525(4) . ?
C13 C14 1.535(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.519(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O3 1.210(4) . ?
C17 C18 1.537(5) . ?
C18 C20 1.546(5) . ?
C18 C19 1.571(5) . ?
C18 C21 1.583(4) . ?
C19 C24 1.530(5) . ?
C19 H19 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(4) . ?
C21 C25 1.538(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.327(5) . ?
C22 C28 1.531(5) . ?
C23 C24 1.484(6) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.508(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 O6 1.443(4) . ?
C26 C27 1.513(4) . ?
C26 H26 1.0000 . ?
C27 O8 1.456(4) . ?
C27 C28 1.539(5) . ?
C27 H27 1.0000 . ?
C28 C29 1.536(4) . ?
C28 C30 1.548(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O9 1.186(4) . ?
C31 O8 1.348(4) . ?
C31 C32 1.493(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O7 1.199(4) . ?
C33 O6 1.334(4) . ?
C33 C34 1.495(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.471(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 O4 1.226(9) . ?
C36 O5 1.292(7) . ?
N1 O1 1.221(5) . ?
N1 O2 1.226(6) . ?
N2 N3 1.368(4) . ?
N2 H2A 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.6(4) . . ?
C6 C1 N1 118.8(4) . . ?
C2 C1 N1 119.6(4) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
N2 C4 C3 119.0(3) . . ?
N2 C4 C5 121.0(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
N3 C7 C8 124.5(3) . . ?
N3 C7 C9 116.1(3) . . ?
C8 C7 C9 119.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 C10 114.6(3) . . ?
C7 C9 C13 117.0(3) . . ?
C10 C9 C13 101.5(3) . . ?
C7 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C13 C9 H9 107.8 . . ?
O5 C10 C11 113.2(3) . . ?
O5 C10 C9 106.6(3) . . ?
C11 C10 C9 107.9(3) . . ?
O5 C10 H10 109.7 . . ?
C11 C10 H10 109.7 . . ?
C9 C10 H10 109.7 . . ?
C10 C11 C12 105.2(3) . . ?
C10 C11 H11A 110.7 . . ?
C12 C11 H11A 110.7 . . ?
C10 C11 H11B 110.7 . . ?
C12 C11 H11B 110.7 . . ?
H11A C11 H11B 108.8 . . ?
C15 C12 C19 112.7(3) . . ?
C15 C12 C11 106.8(3) . . ?
C19 C12 C11 114.4(3) . . ?
C15 C12 C13 113.4(3) . . ?
C19 C12 C13 107.7(3) . . ?
C11 C12 C13 101.3(2) . . ?
C16 C13 C14 106.8(3) . . ?
C16 C13 C9 118.0(3) . . ?
C14 C13 C9 108.4(3) . . ?
C16 C13 C12 109.1(2) . . ?
C14 C13 C12 114.1(3) . . ?
C9 C13 C12 100.6(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C13 109.3(3) . . ?
C17 C16 H16A 109.8 . . ?
C13 C16 H16A 109.8 . . ?
C17 C16 H16B 109.8 . . ?
C13 C16 H16B 109.8 . . ?
H16A C16 H16B 108.3 . . ?
O3 C17 C16 119.2(3) . . ?
O3 C17 C18 121.1(3) . . ?
C16 C17 C18 119.7(3) . . ?
C17 C18 C20 108.6(3) . . ?
C17 C18 C19 113.5(3) . . ?
C20 C18 C19 107.2(3) . . ?
C17 C18 C21 103.9(2) . . ?
C20 C18 C21 110.8(3) . . ?
C19 C18 C21 112.9(3) . . ?
C24 C19 C12 114.9(3) . . ?
C24 C19 C18 111.1(3) . . ?
C12 C19 C18 114.6(2) . . ?
C24 C19 H19 105.0 . . ?
C12 C19 H19 105.0 . . ?
C18 C19 H19 105.0 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C25 109.2(2) . . ?
C22 C21 C18 114.8(3) . . ?
C25 C21 C18 111.6(3) . . ?
C22 C21 H21 107.0 . . ?
C25 C21 H21 107.0 . . ?
C18 C21 H21 107.0 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 C28 122.5(3) . . ?
C21 C22 C28 115.5(3) . . ?
C22 C23 C24 125.3(3) . . ?
C22 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C23 C24 C19 115.3(3) . . ?
C23 C24 H24A 108.5 . . ?
C19 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C19 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C21 112.2(3) . . ?
C26 C25 H25A 109.2 . . ?
C21 C25 H25A 109.2 . . ?
C26 C25 H25B 109.2 . . ?
C21 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
O6 C26 C25 109.4(3) . . ?
O6 C26 C27 104.7(2) . . ?
C25 C26 C27 110.1(3) . . ?
O6 C26 H26 110.8 . . ?
C25 C26 H26 110.8 . . ?
C27 C26 H26 110.8 . . ?
O8 C27 C26 106.2(3) . . ?
O8 C27 C28 109.8(3) . . ?
C26 C27 C28 114.0(2) . . ?
O8 C27 H27 108.9 . . ?
C26 C27 H27 108.9 . . ?
C28 C27 H27 108.9 . . ?
C22 C28 C29 113.0(3) . . ?
C22 C28 C27 108.4(3) . . ?
C29 C28 C27 107.8(3) . . ?
C22 C28 C30 109.0(3) . . ?
C29 C28 C30 107.9(3) . . ?
C27 C28 C30 110.6(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O9 C31 O8 124.9(3) . . ?
O9 C31 C32 124.6(3) . . ?
O8 C31 C32 110.5(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O7 C33 O6 123.8(3) . . ?
O7 C33 C34 125.0(3) . . ?
O6 C33 C34 111.2(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 O5 121.4(7) . . ?
O4 C36 C35 124.9(6) . . ?
O5 C36 C35 113.6(7) . . ?
O1 N1 O2 123.1(4) . . ?
O1 N1 C1 118.2(4) . . ?
O2 N1 C1 118.7(4) . . ?
N3 N2 C4 116.7(3) . . ?
N3 N2 H2A 121.6 . . ?
C4 N2 H2A 121.6 . . ?
C7 N3 N2 119.1(3) . . ?
C36 O5 C10 118.3(5) . . ?
C33 O6 C26 119.3(2) . . ?
C31 O8 C27 118.8(2) . . ?

_refine_diff_density_max         0.274
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.041

