# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2015408'
loop_
_audit_author_name
_audit_author_address
'Yi WenHai'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-07-12 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 N2 O9.56'
_chemical_formula_weight         731.68

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

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

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

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

_cell_length_a                   11.6758(5)
_cell_length_b                   9.9495(5)
_cell_length_c                   31.6357(12)
_cell_angle_alpha                90
_cell_angle_beta                 94.133(4)
_cell_angle_gamma                90
_cell_volume                     3665.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3606
_cell_measurement_theta_min      3.8010
_cell_measurement_theta_max      25.1690

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_F_000             1530
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.094
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14723
_diffrn_reflns_av_unetI/netI     0.1372
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         3.243
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6440
_reflns_number_gt                2779
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0479P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6440
_refine_ls_number_parameters     505
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.0724
_refine_ls_wR_factor_ref         0.1752
_refine_ls_wR_factor_gt          0.1359
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_restrained_S_all      12.909
_refine_ls_shift/su_max          0.001
_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
O1 O 0.7207(4) 0.4346(5) 0.52186(10) 0.139(2) Uani 1 1 d D . . . .
C1 C 0.8040(3) 0.4145(4) 0.67852(10) 0.0352(10) Uani 1 1 d . . . . .
N1 N 0.0803(3) 0.0887(5) 0.60101(10) 0.0615(11) Uani 1 1 d . . . . .
O2 O 0.7745(4) 0.6422(4) 0.53658(11) 0.0895(13) Uani 1 1 d . U . . .
H2 H 0.735128 0.659292 0.514723 0.26(5) Uiso 1 1 calc R . . . .
C2 C 0.4570(8) 0.4081(18) 0.5567(3) 0.314(10) Uani 1 1 d . . . . .
H2A H 0.452623 0.482428 0.575847 0.470 Uiso 1 1 calc R U . . .
H2B H 0.491837 0.437096 0.531680 0.470 Uiso 1 1 calc R U . . .
H2C H 0.502544 0.337775 0.570231 0.470 Uiso 1 1 calc R U . . .
N2 N -0.5568(3) 0.0371(5) 0.40529(11) 0.0725(13) Uani 1 1 d . . . . .
O3 O 0.2624(2) 0.3345(4) 0.62468(9) 0.0694(10) Uani 1 1 d . . . . .
C006 C 0.6148(3) 0.3093(5) 0.72455(10) 0.0371(10) Uani 1 1 d . . . . .
O6 O 0.9118(3) 0.0532(5) 0.92371(11) 0.1074(15) Uani 1 1 d D U . . .
H6 H 0.928084 0.060133 0.949262 0.49(10) Uiso 1 1 calc R . . . .
O5 O 0.7411(4) 0.1308(5) 0.93984(9) 0.1258(17) Uani 1 1 d D U . . .
O4 O 0.2409(2) 0.1436(4) 0.65965(9) 0.0727(11) Uani 1 1 d . . . . .
H4 H 0.187640 0.133080 0.641611 0.109 Uiso 1 1 calc R U . . .
C007 C 0.9373(3) 0.3962(4) 0.74521(10) 0.0341(10) Uani 1 1 d . . . . .
O7 O 1.2625(2) 0.4735(4) 0.85031(10) 0.0807(11) Uani 1 1 d . . . . .
H7 H 1.323896 0.464505 0.864306 0.121 Uiso 1 1 calc R U . . .
O8 O 1.3489(3) 0.3549(4) 0.80287(10) 0.0962(14) Uani 1 1 d . . . . .
C00A C 0.8198(3) 0.3754(4) 0.72388(10) 0.0364(10) Uani 1 1 d . . . . .
O9 O 0.9804(8) -0.0502(8) 0.9968(3) 0.098(4) Uani 0.560(8) 1 d D . . . .
C00B C 0.3999(3) 0.2773(5) 0.68120(10) 0.0412(11) Uani 1 1 d . . . . .
C00C C 1.1525(3) 0.4144(5) 0.78886(11) 0.0454(11) Uani 1 1 d . . . . .
C00D C 0.2924(3) 0.2576(5) 0.65301(12) 0.0475(12) Uani 1 1 d . . . . .
C00E C 0.7343(3) 0.3208(4) 0.74476(10) 0.0366(10) Uani 1 1 d . . . . .
C00F C 0.4526(3) 0.4021(5) 0.68232(10) 0.0426(11) Uani 1 1 d . . . . .
H00F H 0.416733 0.474410 0.668220 0.051 Uiso 1 1 calc R U . . .
C00G C 0.7535(3) 0.2609(4) 0.78780(10) 0.0363(10) Uani 1 1 d . . . . .
C00H C 0.9517(3) 0.4697(5) 0.78229(11) 0.0462(12) Uani 1 1 d . . . . .
H00H H 0.889427 0.513941 0.792671 0.055 Uiso 1 1 calc R U . . .
C00I C 0.8448(3) 0.1756(5) 0.79831(10) 0.0452(11) Uani 1 1 d . . . . .
H00I H 0.893973 0.152199 0.777637 0.054 Uiso 1 1 calc R U . . .
C00K C 0.8276(3) 0.5433(5) 0.66551(11) 0.0499(12) Uani 1 1 d . . . . .
H00K H 0.855375 0.606216 0.685445 0.060 Uiso 1 1 calc R U . . .
C00L C 0.6772(3) 0.2888(4) 0.81875(10) 0.0465(11) Uani 1 1 d . . . . .
H00L H 0.612477 0.341101 0.812019 0.056 Uiso 1 1 calc R U . . .
C00M C 0.5584(3) 0.4197(5) 0.70432(10) 0.0440(11) Uani 1 1 d . . . . .
H00M H 0.592314 0.504346 0.705760 0.053 Uiso 1 1 calc R U . . .
C00N C 0.5569(3) 0.1873(5) 0.72538(10) 0.0433(11) Uani 1 1 d . . . . .
H00N H 0.590037 0.115806 0.740758 0.052 Uiso 1 1 calc R U . . .
C00O C 0.7720(3) 0.4861(5) 0.59327(11) 0.0507(12) Uani 1 1 d . . . . .
C00Q C 1.0329(3) 0.3400(5) 0.72840(10) 0.0474(12) Uani 1 1 d . . . . .
H00Q H 1.025524 0.298162 0.702060 0.057 Uiso 1 1 calc R U . . .
C00R C 1.0590(3) 0.4777(5) 0.80401(11) 0.0457(11) Uani 1 1 d . . . . .
H00R H 1.067849 0.526414 0.829125 0.055 Uiso 1 1 calc R U . . .
C00S C 0.7921(3) 0.1598(5) 0.86980(10) 0.0463(11) Uani 1 1 d . . . . .
C00T C 1.2664(4) 0.4096(5) 0.81414(13) 0.0527(12) Uani 1 1 d . . . . .
C00U C 0.4512(3) 0.1710(5) 0.70373(10) 0.0469(11) Uani 1 1 d . . . . .
H00U H 0.414073 0.088332 0.704225 0.056 Uiso 1 1 calc R U . . .
C00V C 0.7671(3) 0.3209(5) 0.64800(11) 0.0502(12) Uani 1 1 d . . . . .
H00V H 0.753295 0.232759 0.655992 0.060 Uiso 1 1 calc R U . . .
C00W C 1.1397(3) 0.3461(5) 0.75088(11) 0.0504(12) Uani 1 1 d . . . . .
H00W H 1.202654 0.304027 0.740248 0.060 Uiso 1 1 calc R U . . .
C00X C 0.8647(3) 0.1243(4) 0.83873(11) 0.0459(11) Uani 1 1 d . . . . .
H00X H 0.926162 0.066576 0.845091 0.055 Uiso 1 1 calc R U . . .
C00Y C 0.6979(3) 0.2388(5) 0.85930(11) 0.0509(12) Uani 1 1 d . . . . .
H00Y H 0.647295 0.258867 0.879791 0.061 Uiso 1 1 calc R U . . .
C00Z C 0.8108(3) 0.5810(5) 0.62314(11) 0.0519(12) Uani 1 1 d . . . . .
H00Z H 0.825361 0.668746 0.614934 0.062 Uiso 1 1 calc R U . . .
C010 C -0.0985(3) 0.0347(6) 0.53995(12) 0.0598(14) Uani 1 1 d . . . . .
O10 O 0.3410(7) 0.3574(8) 0.54501(13) 0.230(4) Uani 1 1 d . . . . .
H10 H 0.304627 0.353598 0.566192 0.344 Uiso 1 1 calc R U . . .
C012 C 0.7509(4) 0.3570(5) 0.60624(12) 0.0614(14) Uani 1 1 d . . . . .
H012 H 0.725201 0.293127 0.586292 0.074 Uiso 1 1 calc R U . . .
C014 C 0.8185(5) 0.1112(5) 0.91428(13) 0.0678(13) Uani 1 1 d . U . . .
C015 C -0.0597(3) 0.1642(6) 0.54810(13) 0.0696(15) Uani 1 1 d . . . . .
H015 H -0.092963 0.235958 0.532899 0.084 Uiso 1 1 calc R U . . .
C016 C -0.3719(3) 0.0663(6) 0.46511(12) 0.0620(15) Uani 1 1 d . . . . .
C017 C -0.0435(3) -0.0657(6) 0.56310(13) 0.0642(14) Uani 1 1 d . . . . .
H017 H -0.066166 -0.154545 0.558649 0.077 Uiso 1 1 calc R U . . .
C018 C 0.0290(3) 0.1873(6) 0.57898(13) 0.0660(14) Uani 1 1 d . . . . .
H018 H 0.053109 0.275155 0.584307 0.079 Uiso 1 1 calc R U . . .
C019 C 0.0442(4) -0.0368(6) 0.59265(13) 0.0663(14) Uani 1 1 d . . . . .
H019 H 0.080396 -0.107272 0.607575 0.080 Uiso 1 1 calc R U . . .
C01A C -0.1959(3) 0.0055(6) 0.50899(12) 0.0633(15) Uani 1 1 d . . . . .
H01A H -0.201185 -0.080891 0.497805 0.076 Uiso 1 1 calc R U . . .
C01B C -0.2737(3) 0.0898(6) 0.49633(12) 0.0672(15) Uani 1 1 d . . . . .
H01B H -0.267822 0.175368 0.508100 0.081 Uiso 1 1 calc R U . . .
C01C C 0.7553(4) 0.5239(7) 0.54779(14) 0.0732(15) Uani 1 1 d . U . . .
C01D C -0.4607(4) 0.1547(6) 0.46244(14) 0.0842(18) Uani 1 1 d . . . . .
H01D H -0.461020 0.227491 0.480879 0.101 Uiso 1 1 calc R U . . .
C01E C -0.5507(4) 0.1358(7) 0.43207(17) 0.0891(19) Uani 1 1 d . . . . .
H01E H -0.610431 0.197811 0.430829 0.107 Uiso 1 1 calc R U . . .
C01F C -0.4731(4) -0.0478(7) 0.40830(15) 0.103(2) Uani 1 1 d . . . . .
H01F H -0.476357 -0.120199 0.389641 0.123 Uiso 1 1 calc R U . . .
C01G C -0.3783(4) -0.0389(7) 0.43744(15) 0.100(2) Uani 1 1 d . . . . .
H01G H -0.320511 -0.103387 0.438036 0.120 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C01C 1.256(6) . ?
C1 C00K 1.380(6) . ?
C1 C00V 1.388(5) . ?
C1 C00A 1.486(4) . ?
N1 C018 1.321(6) . ?
N1 C019 1.338(6) . ?
O2 C01C 1.254(6) . ?
O2 H2 0.8200 . ?
C2 O10 1.467(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
N2 C01F 1.291(6) . ?
N2 C01E 1.295(6) . ?
O3 C00D 1.211(5) . ?
C006 C00N 1.390(5) . ?
C006 C00M 1.410(5) . ?
C006 C00E 1.496(4) . ?
O6 C014 1.250(5) . ?
O6 H6 0.8200 . ?
O5 C014 1.270(5) . ?
O4 C00D 1.308(5) . ?
O4 H4 0.8200 . ?
C007 C00H 1.383(5) . ?
C007 C00Q 1.388(5) . ?
C007 C00A 1.499(4) . ?
O7 C00T 1.313(5) . ?
O7 H7 0.8200 . ?
O8 C00T 1.183(5) . ?
C00A C00E 1.350(5) . ?
O9 O9 1.110(13) 3_757 ?
C00B C00F 1.385(6) . ?
C00B C00U 1.388(5) . ?
C00B C00D 1.499(5) . ?
C00C C00R 1.376(5) . ?
C00C C00W 1.379(5) . ?
C00C C00T 1.503(5) . ?
C00E C00G 1.488(4) . ?
C00F C00M 1.385(5) . ?
C00F H00F 0.9300 . ?
C00G C00I 1.385(5) . ?
C00G C00L 1.397(4) . ?
C00H C00R 1.387(4) . ?
C00H H00H 0.9300 . ?
C00I C00X 1.380(5) . ?
C00I H00I 0.9300 . ?
C00K C00Z 1.392(5) . ?
C00K H00K 0.9300 . ?
C00L C00Y 1.381(5) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00N C00U 1.378(4) . ?
C00N H00N 0.9300 . ?
C00O C012 1.376(6) . ?
C00O C00Z 1.388(6) . ?
C00O C01C 1.486(6) . ?
C00Q C00W 1.392(5) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00S C00Y 1.373(5) . ?
C00S C00X 1.389(5) . ?
C00S C014 1.499(5) . ?
C00U H00U 0.9300 . ?
C00V C012 1.369(5) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 C017 1.371(6) . ?
C010 C015 1.384(7) . ?
C010 C01A 1.476(5) . ?
O10 H10 0.8200 . ?
C012 H012 0.9300 . ?
C015 C018 1.390(5) . ?
C015 H015 0.9300 . ?
C016 C01D 1.357(6) . ?
C016 C01G 1.363(7) . ?
C016 C01B 1.476(5) . ?
C017 C019 1.367(5) . ?
C017 H017 0.9300 . ?
C018 H018 0.9300 . ?
C019 H019 0.9300 . ?
C01A C01B 1.279(6) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01D C01E 1.385(6) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01F C01G 1.392(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?

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
C00K C1 C00V 118.3(3) . . ?
C00K C1 C00A 121.2(4) . . ?
C00V C1 C00A 120.4(4) . . ?
C018 N1 C019 117.7(4) . . ?
C01C O2 H2 109.5 . . ?
O10 C2 H2A 109.5 . . ?
O10 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
O10 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C01F N2 C01E 116.2(4) . . ?
C00N C006 C00M 118.5(3) . . ?
C00N C006 C00E 119.9(4) . . ?
C00M C006 C00E 121.6(4) . . ?
C014 O6 H6 109.5 . . ?
C00D O4 H4 109.5 . . ?
C00H C007 C00Q 119.1(3) . . ?
C00H C007 C00A 120.4(3) . . ?
C00Q C007 C00A 120.5(3) . . ?
C00T O7 H7 109.5 . . ?
C00E C00A C1 122.3(3) . . ?
C00E C00A C007 121.4(3) . . ?
C1 C00A C007 116.4(3) . . ?
C00F C00B C00U 119.7(3) . . ?
C00F C00B C00D 119.0(4) . . ?
C00U C00B C00D 121.2(4) . . ?
C00R C00C C00W 119.4(3) . . ?
C00R C00C C00T 121.5(4) . . ?
C00W C00C C00T 119.0(4) . . ?
O3 C00D O4 123.7(4) . . ?
O3 C00D C00B 122.8(4) . . ?
O4 C00D C00B 113.1(4) . . ?
C00A C00E C00G 122.8(3) . . ?
C00A C00E C006 121.4(3) . . ?
C00G C00E C006 115.7(3) . . ?
C00B C00F C00M 120.3(4) . . ?
C00B C00F H00F 119.8 . . ?
C00M C00F H00F 119.8 . . ?
C00I C00G C00L 118.2(3) . . ?
C00I C00G C00E 121.8(3) . . ?
C00L C00G C00E 120.0(3) . . ?
C007 C00H C00R 120.1(4) . . ?
C007 C00H H00H 120.0 . . ?
C00R C00H H00H 120.0 . . ?
C00X C00I C00G 121.6(3) . . ?
C00X C00I H00I 119.2 . . ?
C00G C00I H00I 119.2 . . ?
C1 C00K C00Z 121.3(4) . . ?
C1 C00K H00K 119.3 . . ?
C00Z C00K H00K 119.3 . . ?
C00Y C00L C00G 120.1(4) . . ?
C00Y C00L H00L 119.9 . . ?
C00G C00L H00L 119.9 . . ?
C00F C00M C006 120.0(4) . . ?
C00F C00M H00M 120.0 . . ?
C006 C00M H00M 120.0 . . ?
C00U C00N C006 120.9(4) . . ?
C00U C00N H00N 119.6 . . ?
C006 C00N H00N 119.6 . . ?
C012 C00O C00Z 119.2(4) . . ?
C012 C00O C01C 120.7(5) . . ?
C00Z C00O C01C 120.0(5) . . ?
C007 C00Q C00W 120.2(4) . . ?
C007 C00Q H00Q 119.9 . . ?
C00W C00Q H00Q 119.9 . . ?
C00C C00R C00H 120.8(4) . . ?
C00C C00R H00R 119.6 . . ?
C00H C00R H00R 119.6 . . ?
C00Y C00S C00X 119.5(3) . . ?
C00Y C00S C014 121.2(4) . . ?
C00X C00S C014 119.2(4) . . ?
O8 C00T O7 124.5(4) . . ?
O8 C00T C00C 124.2(4) . . ?
O7 C00T C00C 111.3(4) . . ?
C00N C00U C00B 120.2(4) . . ?
C00N C00U H00U 119.9 . . ?
C00B C00U H00U 119.9 . . ?
C012 C00V C1 120.6(4) . . ?
C012 C00V H00V 119.7 . . ?
C1 C00V H00V 119.7 . . ?
C00C C00W C00Q 120.2(4) . . ?
C00C C00W H00W 119.9 . . ?
C00Q C00W H00W 119.9 . . ?
C00I C00X C00S 119.4(4) . . ?
C00I C00X H00X 120.3 . . ?
C00S C00X H00X 120.3 . . ?
C00S C00Y C00L 121.0(3) . . ?
C00S C00Y H00Y 119.5 . . ?
C00L C00Y H00Y 119.5 . . ?
C00O C00Z C00K 119.3(4) . . ?
C00O C00Z H00Z 120.4 . . ?
C00K C00Z H00Z 120.4 . . ?
C017 C010 C015 116.4(4) . . ?
C017 C010 C01A 121.3(5) . . ?
C015 C010 C01A 122.2(5) . . ?
C2 O10 H10 109.5 . . ?
C00V C012 C00O 121.2(4) . . ?
C00V C012 H012 119.4 . . ?
C00O C012 H012 119.4 . . ?
O6 C014 O5 124.5(4) . . ?
O6 C014 C00S 119.3(4) . . ?
O5 C014 C00S 116.2(5) . . ?
C010 C015 C018 120.1(5) . . ?
C010 C015 H015 119.9 . . ?
C018 C015 H015 119.9 . . ?
C01D C016 C01G 116.8(4) . . ?
C01D C016 C01B 119.4(5) . . ?
C01G C016 C01B 123.7(5) . . ?
C019 C017 C010 120.7(5) . . ?
C019 C017 H017 119.7 . . ?
C010 C017 H017 119.7 . . ?
N1 C018 C015 122.3(5) . . ?
N1 C018 H018 118.9 . . ?
C015 C018 H018 118.9 . . ?
N1 C019 C017 122.8(5) . . ?
N1 C019 H019 118.6 . . ?
C017 C019 H019 118.6 . . ?
C01B C01A C010 125.1(5) . . ?
C01B C01A H01A 117.5 . . ?
C010 C01A H01A 117.5 . . ?
C01A C01B C016 127.2(5) . . ?
C01A C01B H01B 116.4 . . ?
C016 C01B H01B 116.4 . . ?
O2 C01C O1 122.3(5) . . ?
O2 C01C C00O 119.8(5) . . ?
O1 C01C C00O 117.8(6) . . ?
C016 C01D C01E 119.5(5) . . ?
C016 C01D H01D 120.2 . . ?
C01E C01D H01D 120.2 . . ?
N2 C01E C01D 124.1(5) . . ?
N2 C01E H01E 118.0 . . ?
C01D C01E H01E 118.0 . . ?
N2 C01F C01G 124.7(6) . . ?
N2 C01F H01F 117.6 . . ?
C01G C01F H01F 117.6 . . ?
C016 C01G C01F 118.6(5) . . ?
C016 C01G H01G 120.7 . . ?
C01F C01G H01G 120.7 . . ?

_refine_diff_density_max         0.344
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.044



####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2015410'
loop_
_audit_author_name
_audit_author_address
'Chengquan Xiao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-04-25 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H35 N2 O9'
_chemical_formula_weight         723.73

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.5248(4)
_cell_length_b                   9.7579(3)
_cell_length_c                   33.3652(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.7960(10)
_cell_angle_gamma                90
_cell_volume                     3733.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.848
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1516
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.989
_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      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55511
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.741
_diffrn_reflns_theta_max         27.458
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8529
_reflns_number_gt                5188
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1399P)²+8.1542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8529
_refine_ls_number_parameters     496
_refine_ls_number_restraints     424
_refine_ls_R_factor_all          0.1275
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2620
_refine_ls_wR_factor_gt          0.2090
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_restrained_S_all      0.832
_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 0.4205(5) 0.4295(4) 0.59264(11) 0.0708(11) Uani 1 1 d . U . . .
O1 O 0.4066(8) 0.4316(11) 0.4908(2) 0.243(4) Uani 1 1 d . U . . .
H1 H 0.445539 0.450513 0.472308 0.365 Uiso 1 1 calc DR U . . .
N1 N -0.2054(3) 0.0927(5) 0.60073(10) 0.0741(10) Uani 1 1 d . . . . .
C2 C -0.5088(4) 0.0504(6) 0.51614(14) 0.0887(16) Uani 1 1 d . . . . .
H2A H -0.573910 0.021156 0.530321 0.106 Uiso 1 1 calc R U . . .
H2B H -0.528438 0.138721 0.503945 0.106 Uiso 1 1 calc R U . . .
N2 N 1.1988(3) 0.4560(4) 0.89724(9) 0.0585(8) Uani 1 1 d . . . . .
O2 O 0.3224(3) 0.4787(4) 0.58224(8) 0.0830(9) Uani 1 1 d . U . . .
O3 O 0.4762(3) -0.0867(3) 0.95249(7) 0.0686(8) Uani 1 1 d D . . . .
H3 H 0.459(6) -0.086(7) 0.9797(7) 0.15(3) Uiso 1 1 d D . . . .
O4 O 1.0329(2) 0.4084(3) 0.83777(8) 0.0661(8) Uani 1 1 d D . . . .
H4 H 1.095(3) 0.419(3) 0.8586(9) 0.099 Uiso 1 1 calc DR U . . .
C007 C 0.5217(2) 0.2440(3) 0.75655(8) 0.0357(6) Uani 1 1 d . . . . .
O7 O 1.0073(2) 0.2146(3) 0.87042(9) 0.0719(8) Uani 1 1 d . . . . .
O6 O -0.0175(2) 0.1007(3) 0.65188(9) 0.0744(8) Uani 1 1 d . . . . .
H6 H -0.080774 0.110520 0.638575 0.112 Uiso 1 1 calc R U . . .
C5 C 0.2894(6) 0.4478(10) 0.4781(4) 0.190(4) Uani 1 1 d . U . . .
H5A H 0.279402 0.457514 0.449276 0.285 Uiso 1 1 calc R U . . .
H5B H 0.260365 0.528207 0.490294 0.285 Uiso 1 1 calc R U . . .
H5C H 0.246985 0.368937 0.485728 0.285 Uiso 1 1 calc R U . . .
O5 O 0.4943(4) 0.4095(4) 0.56793(9) 0.1092(14) Uani 1 1 d D . . . .
C009 C 0.6431(2) 0.2519(3) 0.77595(8) 0.0376(6) Uani 1 1 d . . . . .
O8 O 0.5087(3) 0.1304(3) 0.96968(7) 0.0642(7) Uani 1 1 d . . . . .
O00A O -0.1063(2) 0.2095(4) 0.69848(10) 0.0922(11) Uani 1 1 d . . . . .
C00B C 0.6978(3) 0.1401(3) 0.79609(9) 0.0418(7) Uani 1 1 d . . . . .
H00B H 0.660261 0.055635 0.795578 0.050 Uiso 1 1 calc R U . . .
C00C C 0.5004(2) 0.3002(3) 0.71478(8) 0.0365(6) Uani 1 1 d . . . . .
C00D C 0.4341(2) 0.1895(3) 0.77580(8) 0.0354(6) Uani 1 1 d . . . . .
C00E C 0.3147(2) 0.1683(3) 0.75528(8) 0.0358(6) Uani 1 1 d . . . . .
C00F C 0.4493(2) 0.1504(3) 0.81916(8) 0.0357(6) Uani 1 1 d . . . . .
C00G C 0.4741(3) 0.0772(3) 0.90033(8) 0.0408(7) Uani 1 1 d . . . . .
C00H C 0.4070(3) 0.3872(3) 0.70388(9) 0.0412(7) Uani 1 1 d . . . . .
H00H H 0.360189 0.416589 0.723338 0.049 Uiso 1 1 calc R U . . .
C00I C 0.8070(3) 0.1541(3) 0.81673(10) 0.0444(7) Uani 1 1 d . . . . .
H00I H 0.842243 0.079376 0.830299 0.053 Uiso 1 1 calc R U . . .
C00J C 0.8646(3) 0.2790(3) 0.81737(9) 0.0412(7) Uani 1 1 d . . . . .
C00K C 0.2983(3) 0.0947(3) 0.71942(9) 0.0411(7) Uani 1 1 d . . . . .
H00K H 0.361268 0.050425 0.709737 0.049 Uiso 1 1 calc R U . . .
C00L C 0.1895(3) 0.0869(3) 0.69807(9) 0.0442(7) Uani 1 1 d . . . . .
H00L H 0.179410 0.036991 0.674227 0.053 Uiso 1 1 calc R U . . .
C00M C 0.4837(3) 0.2465(3) 0.84856(9) 0.0432(7) Uani 1 1 d . . . . .
H00M H 0.499198 0.336027 0.841160 0.052 Uiso 1 1 calc R U . . .
C00N C 0.4951(3) 0.2101(3) 0.88883(9) 0.0454(7) Uani 1 1 d . . . . .
H00N H 0.517076 0.275779 0.908342 0.054 Uiso 1 1 calc R U . . .
C00O C 0.4259(3) 0.0176(3) 0.83097(9) 0.0457(7) Uani 1 1 d . . . . .
H00O H 0.400335 -0.047020 0.811574 0.055 Uiso 1 1 calc R U . . .
C00P C 0.2177(3) 0.2252(3) 0.77065(9) 0.0418(7) Uani 1 1 d . . . . .
H00P H 0.225944 0.267464 0.795761 0.050 Uiso 1 1 calc R U . . .
C00Q C 0.4402(3) -0.0199(4) 0.87102(9) 0.0482(8) Uani 1 1 d . . . . .
H00Q H 0.427004 -0.110100 0.878386 0.058 Uiso 1 1 calc R U . . .
C00R C 0.1090(3) 0.2195(4) 0.74884(9) 0.0453(7) Uani 1 1 d . . . . .
H00R H 0.045332 0.260526 0.759020 0.054 Uiso 1 1 calc R U . . .
C00T C 0.4872(3) 0.0413(4) 0.94356(9) 0.0458(7) Uani 1 1 d . . . . .
C00U C 0.0946(3) 0.1535(3) 0.71215(9) 0.0417(7) Uani 1 1 d . . . . .
C00V C 0.3827(3) 0.4306(3) 0.66454(9) 0.0451(7) Uani 1 1 d . . . . .
H00V H 0.319317 0.487781 0.657626 0.054 Uiso 1 1 calc R U . . .
C00X C 0.7049(3) 0.3753(3) 0.77463(10) 0.0451(7) Uani 1 1 d . . . . .
H00X H 0.672030 0.449192 0.759972 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.8151(3) 0.3869(3) 0.79524(10) 0.0481(8) Uani 1 1 d . . . . .
H00Y H 0.856066 0.468652 0.794096 0.058 Uiso 1 1 calc R U . . .
C00Z C -0.0209(3) 0.1575(4) 0.68742(11) 0.0513(8) Uani 1 1 d . . . . .
C010 C 0.4525(3) 0.3893(4) 0.63538(9) 0.0491(8) Uani 1 1 d . . . . .
C011 C 0.5747(3) 0.2670(3) 0.68592(9) 0.0472(7) Uani 1 1 d . . . . .
H011 H 0.641596 0.215908 0.693187 0.057 Uiso 1 1 calc R U . . .
C012 C 0.9757(3) 0.2950(4) 0.84399(10) 0.0482(7) Uani 1 1 d . . . . .
C013 C 0.5496(3) 0.3096(4) 0.64638(10) 0.0549(9) Uani 1 1 d . . . . .
H013 H 0.598529 0.284364 0.627104 0.066 Uiso 1 1 calc R U . . .
C014 C 1.3541(3) 0.4979(5) 0.96572(12) 0.0605(9) Uani 1 1 d . . . . .
C015 C 1.2333(3) 0.3539(4) 0.92148(12) 0.0605(9) Uani 1 1 d . . . . .
H015 H 1.204572 0.266670 0.915162 0.073 Uiso 1 1 calc R U . . .
C016 C 1.3099(3) 0.3700(4) 0.95581(12) 0.0633(10) Uani 1 1 d . . . . .
H016 H 1.331391 0.294966 0.972066 0.076 Uiso 1 1 calc R U . . .
C017 C 1.2406(4) 0.5792(5) 0.90686(13) 0.0696(11) Uani 1 1 d . . . . .
H017 H 1.216335 0.652575 0.890322 0.084 Uiso 1 1 calc R U . . .
C018 C -0.4019(3) 0.0660(5) 0.54602(11) 0.0689(11) Uani 1 1 d . . . . .
C01A C 1.3185(4) 0.6041(5) 0.94026(13) 0.0720(11) Uani 1 1 d . . . . .
H01A H 1.346868 0.692172 0.945519 0.086 Uiso 1 1 calc R U . . .
C01B C -0.3295(4) 0.1766(5) 0.54486(13) 0.0728(11) Uani 1 1 d . . . . .
H01B H -0.344615 0.244120 0.525363 0.087 Uiso 1 1 calc R U . . .
C01C C -0.2341(4) 0.1865(5) 0.57290(14) 0.0764(12) Uani 1 1 d . . . . .
H01C H -0.186895 0.263593 0.572268 0.092 Uiso 1 1 calc R U . . .
C01D C 1.4392(3) 0.5187(6) 1.00323(13) 0.0753(13) Uani 1 1 d . . . . .
H01D H 1.437229 0.614081 1.011354 0.090 Uiso 1 1 calc R U . . .
H01G H 1.414379 0.463577 1.024991 0.090 Uiso 1 1 calc R U . . .
C01E C -0.2741(5) -0.0143(7) 0.60101(14) 0.0942(17) Uani 1 1 d . . . . .
H01E H -0.255139 -0.082705 0.619956 0.113 Uiso 1 1 calc R U . . .
C01F C -0.3726(5) -0.0301(7) 0.57467(14) 0.0973(18) Uani 1 1 d . . . . .
H01F H -0.419452 -0.107054 0.576453 0.117 Uiso 1 1 calc R U . . .


_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 O2 1.245(5) . ?
C1 O5 1.258(5) . ?
C1 C010 1.489(5) . ?
O1 C5 1.385(9) . ?
O1 H1 0.8200 . ?
N1 C01E 1.310(6) . ?
N1 C01C 1.322(6) . ?
C2 C2 1.487(10) 3_456 ?
C2 C018 1.512(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
N2 C015 1.318(5) . ?
N2 C017 1.323(5) . ?
O3 C00T 1.293(4) . ?
O3 H3 0.949(10) . ?
O4 C012 1.314(4) . ?
O4 H4 0.952(10) . ?
C007 C00D 1.359(4) . ?
C007 C009 1.483(4) . ?
C007 C00C 1.495(4) . ?
O7 C012 1.209(4) . ?
O6 C00Z 1.313(4) . ?
O6 H6 0.8200 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C009 C00B 1.398(4) . ?
C009 C00X 1.401(4) . ?
O8 C00T 1.239(4) . ?
O00A C00Z 1.197(5) . ?
C00B C00I 1.379(4) . ?
C00B H00B 0.9300 . ?
C00C C011 1.390(4) . ?
C00C C00H 1.391(4) . ?
C00D C00E 1.488(4) . ?
C00D C00F 1.489(4) . ?
C00E C00K 1.392(4) . ?
C00E C00P 1.392(4) . ?
C00F C00M 1.386(4) . ?
C00F C00O 1.388(4) . ?
C00G C00N 1.381(5) . ?
C00G C00Q 1.389(4) . ?
C00G C00T 1.477(4) . ?
C00H C00V 1.380(4) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.386(5) . ?
C00I H00I 0.9300 . ?
C00J C00Y 1.377(5) . ?
C00J C012 1.491(4) . ?
C00K C00L 1.381(4) . ?
C00K H00K 0.9300 . ?
C00L C00U 1.394(5) . ?
C00L H00L 0.9300 . ?
C00M C00N 1.383(4) . ?
C00M H00M 0.9300 . ?
C00N H00N 0.9300 . ?
C00O C00Q 1.379(4) . ?
C00O H00O 0.9300 . ?
C00P C00R 1.384(4) . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00R C00U 1.378(4) . ?
C00R H00R 0.9300 . ?
C00U C00Z 1.494(4) . ?
C00V C010 1.383(5) . ?
C00V H00V 0.9300 . ?
C00X C00Y 1.386(4) . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C010 C013 1.382(5) . ?
C011 C013 1.385(4) . ?
C011 H011 0.9300 . ?
C013 H013 0.9300 . ?
C014 C016 1.375(6) . ?
C014 C01A 1.376(6) . ?
C014 C01D 1.524(5) . ?
C015 C016 1.383(5) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C017 C01A 1.380(6) . ?
C017 H017 0.9300 . ?
C018 C01F 1.358(7) . ?
C018 C01B 1.366(6) . ?
C01A H01A 0.9300 . ?
C01B C01C 1.373(6) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01D C01D 1.484(8) 3_867 ?
C01D H01D 0.9700 . ?
C01D H01G 0.9700 . ?
C01E C01F 1.373(6) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?

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
O2 C1 O5 122.2(4) . . ?
O2 C1 C010 119.9(4) . . ?
O5 C1 C010 117.9(4) . . ?
C5 O1 H1 109.5 . . ?
C01E N1 C01C 116.6(4) . . ?
C2 C2 C018 112.5(5) 3_456 . ?
C2 C2 H2A 109.1 3_456 . ?
C018 C2 H2A 109.1 . . ?
C2 C2 H2B 109.1 3_456 . ?
C018 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C015 N2 C017 117.2(3) . . ?
C00T O3 H3 105(4) . . ?
C012 O4 H4 109.5 . . ?
C00D C007 C009 121.8(2) . . ?
C00D C007 C00C 121.6(2) . . ?
C009 C007 C00C 116.5(2) . . ?
C00Z O6 H6 109.5 . . ?
O1 C5 H5A 109.5 . . ?
O1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00B C009 C00X 118.7(3) . . ?
C00B C009 C007 121.9(3) . . ?
C00X C009 C007 119.4(3) . . ?
C00I C00B C009 120.4(3) . . ?
C00I C00B H00B 119.8 . . ?
C009 C00B H00B 119.8 . . ?
C011 C00C C00H 118.4(3) . . ?
C011 C00C C007 120.4(3) . . ?
C00H C00C C007 121.2(3) . . ?
C007 C00D C00E 122.3(2) . . ?
C007 C00D C00F 122.7(2) . . ?
C00E C00D C00F 115.1(2) . . ?
C00K C00E C00P 118.6(3) . . ?
C00K C00E C00D 120.4(3) . . ?
C00P C00E C00D 121.0(3) . . ?
C00M C00F C00O 118.7(3) . . ?
C00M C00F C00D 120.7(3) . . ?
C00O C00F C00D 120.5(3) . . ?
C00N C00G C00Q 119.3(3) . . ?
C00N C00G C00T 119.4(3) . . ?
C00Q C00G C00T 121.3(3) . . ?
C00V C00H C00C 120.8(3) . . ?
C00V C00H H00H 119.6 . . ?
C00C C00H H00H 119.6 . . ?
C00B C00I C00J 120.4(3) . . ?
C00B C00I H00I 119.8 . . ?
C00J C00I H00I 119.8 . . ?
C00Y C00J C00I 119.4(3) . . ?
C00Y C00J C012 121.6(3) . . ?
C00I C00J C012 118.9(3) . . ?
C00L C00K C00E 120.6(3) . . ?
C00L C00K H00K 119.7 . . ?
C00E C00K H00K 119.7 . . ?
C00K C00L C00U 120.2(3) . . ?
C00K C00L H00L 119.9 . . ?
C00U C00L H00L 119.9 . . ?
C00N C00M C00F 120.4(3) . . ?
C00N C00M H00M 119.8 . . ?
C00F C00M H00M 119.8 . . ?
C00G C00N C00M 120.6(3) . . ?
C00G C00N H00N 119.7 . . ?
C00M C00N H00N 119.7 . . ?
C00Q C00O C00F 121.0(3) . . ?
C00Q C00O H00O 119.5 . . ?
C00F C00O H00O 119.5 . . ?
C00R C00P C00E 120.5(3) . . ?
C00R C00P H00P 119.7 . . ?
C00E C00P H00P 119.7 . . ?
C00O C00Q C00G 119.9(3) . . ?
C00O C00Q H00Q 120.1 . . ?
C00G C00Q H00Q 120.1 . . ?
C00U C00R C00P 120.5(3) . . ?
C00U C00R H00R 119.8 . . ?
C00P C00R H00R 119.8 . . ?
O8 C00T O3 122.3(3) . . ?
O8 C00T C00G 120.9(3) . . ?
O3 C00T C00G 116.8(3) . . ?
C00R C00U C00L 119.2(3) . . ?
C00R C00U C00Z 119.9(3) . . ?
C00L C00U C00Z 120.8(3) . . ?
C00H C00V C010 120.2(3) . . ?
C00H C00V H00V 119.9 . . ?
C010 C00V H00V 119.9 . . ?
C00Y C00X C009 119.8(3) . . ?
C00Y C00X H00X 120.1 . . ?
C009 C00X H00X 120.1 . . ?
C00J C00Y C00X 120.9(3) . . ?
C00J C00Y H00Y 119.6 . . ?
C00X C00Y H00Y 119.6 . . ?
O00A C00Z O6 123.9(3) . . ?
O00A C00Z C00U 123.7(3) . . ?
O6 C00Z C00U 112.4(3) . . ?
C013 C010 C00V 119.3(3) . . ?
C013 C010 C1 121.2(3) . . ?
C00V C010 C1 119.4(3) . . ?
C013 C011 C00C 120.4(3) . . ?
C013 C011 H011 119.8 . . ?
C00C C011 H011 119.8 . . ?
O7 C012 O4 122.9(3) . . ?
O7 C012 C00J 122.9(3) . . ?
O4 C012 C00J 114.1(3) . . ?
C010 C013 C011 120.4(3) . . ?
C010 C013 H013 119.8 . . ?
C011 C013 H013 119.8 . . ?
C016 C014 C01A 117.0(3) . . ?
C016 C014 C01D 120.7(4) . . ?
C01A C014 C01D 122.2(4) . . ?
N2 C015 C016 123.4(4) . . ?
N2 C015 H015 118.3 . . ?
C016 C015 H015 118.3 . . ?
C014 C016 C015 119.5(4) . . ?
C014 C016 H016 120.3 . . ?
C015 C016 H016 120.3 . . ?
N2 C017 C01A 123.2(4) . . ?
N2 C017 H017 118.4 . . ?
C01A C017 H017 118.4 . . ?
C01F C018 C01B 117.2(4) . . ?
C01F C018 C2 121.5(5) . . ?
C01B C018 C2 121.3(4) . . ?
C014 C01A C017 119.6(4) . . ?
C014 C01A H01A 120.2 . . ?
C017 C01A H01A 120.2 . . ?
C018 C01B C01C 119.0(5) . . ?
C018 C01B H01B 120.5 . . ?
C01C C01B H01B 120.5 . . ?
N1 C01C C01B 123.8(5) . . ?
N1 C01C H01C 118.1 . . ?
C01B C01C H01C 118.1 . . ?
C01D C01D C014 112.7(4) 3_867 . ?
C01D C01D H01D 109.0 3_867 . ?
C014 C01D H01D 109.0 . . ?
C01D C01D H01G 109.0 3_867 . ?
C014 C01D H01G 109.0 . . ?
H01D C01D H01G 107.8 . . ?
N1 C01E C01F 123.1(5) . . ?
N1 C01E H01E 118.4 . . ?
C01F C01E H01E 118.4 . . ?
C018 C01F C01E 120.2(5) . . ?
C018 C01F H01F 119.9 . . ?
C01E C01F H01F 119.9 . . ?

_refine_diff_density_max         1.545
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2015412'
loop_
_audit_author_name
_audit_author_address
'Chengquan Xiao'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43.59 H33.41 N2.59 O8.41'
_chemical_formula_weight         728.01

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.1855(2)
_cell_length_b                   9.8257(2)
_cell_length_c                   33.0145(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.215(2)
_cell_angle_gamma                90
_cell_volume                     3625.76(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24692
_cell_measurement_theta_min      1.9700
_cell_measurement_theta_max      31.9000

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             1521
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.093
_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      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36084
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6381
_reflns_number_gt                5763
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0631P)²+2.5209P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6381
_refine_ls_number_parameters     528
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1285
_refine_ls_wR_factor_gt          0.1254
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.121
_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
O1 O 0.15923(16) 0.47658(17) 0.41888(5) 0.0494(4) Uani 1 1 d . U . . .
H1 H 0.1669(11) 0.487(3) 0.4450(10) 0.074 Uiso 1 1 calc R U . . .
C2 C -0.07098(18) 0.31158(19) 0.35582(6) 0.0298(4) Uani 1 1 d . . . . .
H2 H -0.124438 0.287603 0.375491 0.036 Uiso 1 1 calc R U . . .
O3 O 0.50679(12) 0.08805(14) 0.35066(4) 0.0309(3) Uani 1 1 d . . . . .
H3 H 0.585(2) 0.094(2) 0.3670(5) 0.046 Uiso 1 1 calc R U . . .
O5 O 0.02544(13) -0.08923(13) 0.04767(4) 0.0301(3) Uani 1 1 d . . . . .
H5 H 0.017(2) -0.1006(5) 0.0198(9) 0.055(7) Uiso 1 1 calc R . . . .
C1 C 0.10599(16) 0.43029(18) 0.33672(5) 0.0246(4) Uani 1 1 d . . . . .
H1A H 0.170413 0.486985 0.343315 0.030 Uiso 1 1 calc R U . . .
C28 C -0.47027(15) 0.30111(18) 0.15186(5) 0.0209(4) Uani 1 1 d . . . . .
C23 C -0.01030(14) 0.30130(16) 0.28663(5) 0.0180(3) Uani 1 1 d . . . . .
C3 C -0.09200(16) 0.26963(18) 0.31607(5) 0.0233(4) Uani 1 1 d . . . . .
H3A H -0.160671 0.220317 0.309041 0.028 Uiso 1 1 calc R U . . .
C4 C 0.08639(15) 0.38676(17) 0.29716(5) 0.0210(4) Uani 1 1 d . . . . .
H4 H 0.137934 0.414497 0.277320 0.025 Uiso 1 1 calc R U . . .
O4 O 0.60863(11) 0.20169(16) 0.30439(4) 0.0377(4) Uani 1 1 d . . . . .
C5 C 0.30245(15) 0.08069(17) 0.30376(5) 0.0200(3) Uani 1 1 d . . . . .
H5A H 0.307293 0.030742 0.327693 0.024 Uiso 1 1 calc R U . . .
C6 C 0.40403(14) 0.14611(17) 0.28990(5) 0.0197(3) Uani 1 1 d . . . . .
O6 O -0.00619(12) 0.12740(13) 0.03046(4) 0.0276(3) Uani 1 1 d . . . . .
C7 C 0.18594(14) 0.16454(16) 0.24589(5) 0.0171(3) Uani 1 1 d . . . . .
O7 O -0.52527(12) 0.41717(14) 0.15654(4) 0.0310(3) Uani 1 1 d . . . . .
H7 H -0.587(3) 0.4304(15) 0.1335(9) 0.071(9) Uiso 1 1 calc R . . . .
C24 C -0.14741(14) 0.25318(17) 0.22496(5) 0.0175(3) Uani 1 1 d . . . . .
C8 C -0.02544(14) 0.24402(16) 0.24484(5) 0.0173(3) Uani 1 1 d . . . . .
O8 O -0.49746(12) 0.21846(13) 0.12541(4) 0.0315(3) Uani 1 1 d . . . . .
C9 C 0.08020(15) 0.01575(18) 0.16937(5) 0.0213(4) Uani 1 1 d . . . . .
H9 H 0.106421 -0.048130 0.188513 0.026 Uiso 1 1 calc R U . . .
O9 O -0.0207(2) 0.4031(2) 0.43542(5) 0.0742(7) Uani 1 1 d . . . . .
C10 C -0.20118(14) 0.14093(17) 0.20548(5) 0.0189(3) Uani 1 1 d . . . . .
H10 H -0.165071 0.055832 0.207586 0.023 Uiso 1 1 calc R U . . .
C26 C -0.36350(14) 0.28216(18) 0.18033(5) 0.0195(3) Uani 1 1 d . . . . .
C11 C -0.31513(15) 0.39208(18) 0.20214(5) 0.0210(4) Uani 1 1 d . . . . .
H11 H -0.354727 0.475330 0.201766 0.025 Uiso 1 1 calc R U . . .
C22 C 0.02964(18) 0.38944(19) 0.36656(5) 0.0286(4) Uani 1 1 d . . . . .
C21 C 0.0546(3) 0.4264(2) 0.40963(7) 0.0466(5) Uani 1 1 d . U . . .
C20 C 0.96713(18) 0.0530(3) 0.49500(6) 0.0393(5) Uani 1 1 d . . . . .
H20 H 0.981047 0.132580 0.509706 0.047 Uiso 1 1 calc R U . . .
C25 C -0.30767(14) 0.15564(17) 0.18310(5) 0.0199(3) Uani 1 1 d . . . . .
H25 H -0.341992 0.080847 0.169877 0.024 Uiso 1 1 calc R U . . .
C27 C -0.20822(15) 0.37748(18) 0.22437(5) 0.0206(4) Uani 1 1 d . . . . .
H27 H -0.176722 0.450918 0.238997 0.025 Uiso 1 1 calc R U . . .
C29 C 0.06671(14) 0.18780(16) 0.22530(5) 0.0172(3) Uani 1 1 d . . . . .
C30 C 0.19453(14) 0.09018(17) 0.28188(5) 0.0189(3) Uani 1 1 d . . . . .
H30 H 0.127207 0.046567 0.291276 0.023 Uiso 1 1 calc R U . . .
C31 C 0.51863(15) 0.14840(18) 0.31511(5) 0.0222(4) Uani 1 1 d . . . . .
C32 C 0.39760(14) 0.21390(18) 0.25283(5) 0.0205(4) Uani 1 1 d . . . . .
H32 H 0.465720 0.254379 0.242932 0.025 Uiso 1 1 calc R U . . .
C33 C 0.28983(15) 0.22125(17) 0.23061(5) 0.0195(3) Uani 1 1 d . . . . .
H33 H 0.286635 0.264028 0.205461 0.023 Uiso 1 1 calc R U . . .
C34 C 0.05556(14) 0.14836(17) 0.18165(5) 0.0178(3) Uani 1 1 d . . . . .
C35 C 0.01997(14) 0.24463(17) 0.15238(5) 0.0199(3) Uani 1 1 d . . . . .
H35 H 0.004840 0.333801 0.160118 0.024 Uiso 1 1 calc R U . . .
C36 C 0.06611(15) -0.02197(18) 0.12904(5) 0.0225(4) Uani 1 1 d . . . . .
H36 H 0.081144 -0.111107 0.121244 0.027 Uiso 1 1 calc R U . . .
C37 C 0.00720(15) 0.20802(18) 0.11208(5) 0.0211(4) Uani 1 1 d . . . . .
H37 H -0.016211 0.272687 0.092792 0.025 Uiso 1 1 calc R U . . .
C38 C 0.02922(14) 0.07455(17) 0.10017(5) 0.0202(4) Uani 1 1 d . . . . .
C39 C 0.01518(15) 0.03996(17) 0.05659(5) 0.0217(4) Uani 1 1 d . . . . .
C40 C 0.03646(16) 0.54550(19) 0.00882(5) 0.0244(4) Uani 1 1 d . . . . .
H40 H 0.024673 0.636092 0.001549 0.029 Uiso 1 1 calc R U . . .
C41 C 0.13410(15) 0.51660(18) 0.03880(5) 0.0226(4) Uani 1 1 d . . . . .
C42 C 0.27875(17) 0.5938(2) 0.08932(6) 0.0309(4) Uani 1 1 d . . . . .
H42 H 0.314119 0.665928 0.103565 0.037 Uiso 1 1 calc R U . . .
C43 C 0.70929(18) 0.1748(2) 0.42978(6) 0.0350(5) Uani 1 1 d . . . . .
H43 H 0.659966 0.251022 0.428526 0.042 Uiso 1 1 calc R U . . .
C44 C 0.79927(18) 0.1702(2) 0.45947(6) 0.0365(5) Uani 1 1 d . . . . .
H44 H 0.810295 0.242491 0.477392 0.044 Uiso 1 1 calc R U . . .
C45 C 0.87305(17) 0.0575(2) 0.46247(6) 0.0349(5) Uani 1 1 d . . . . .
C12 C 0.17559(16) 0.38536(19) 0.04744(5) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.142835 0.311261 0.033444 0.029 Uiso 1 1 calc R U . . .
N1 N 0.68931(14) 0.07579(19) 0.40279(5) 0.0330(4) Uani 1 1 d . . . . .
C19 C 0.76070(19) -0.0325(3) 0.40518(6) 0.0396(5) Uani 1 1 d . . . . .
H19 H 0.748051 -0.102540 0.386547 0.047 Uiso 1 1 calc R U . . .
C18 C 0.85325(19) -0.0458(3) 0.43421(6) 0.0404(5) Uani 1 1 d . . . . .
H18 H 0.901429 -0.122992 0.434734 0.049 Uiso 1 1 calc R U . . .
N3 N 0.31654(13) 0.46795(16) 0.09776(4) 0.0259(3) Uani 1 1 d . . . . .
C13 C 0.18958(17) 0.6224(2) 0.06044(6) 0.0306(4) Uani 1 1 d . . . . .
H13 H 0.166646 0.711991 0.055457 0.037 Uiso 1 1 calc R U . . .
C14 C 0.26508(16) 0.36565(19) 0.07673(5) 0.0258(4) Uani 1 1 d . . . . .
H14 H 0.290894 0.277291 0.082121 0.031 Uiso 1 1 calc R U . . .
N2 N 0.6884(3) 0.0093(3) 0.00149(8) 0.0426(10) Uani 0.588(4) 1 d . U P A 1
C15 C 0.7109(5) 0.0503(9) 0.0305(2) 0.0801(17) Uani 0.588(4) 1 d D U P A 1
C16 C 0.7187(6) 0.0749(7) 0.07601(18) 0.091(2) Uani 0.588(4) 1 d D U P A 1
H16A H 0.774808 0.146637 0.082035 0.137 Uiso 0.588(4) 1 calc R U P A 1
H16B H 0.744758 -0.006904 0.089585 0.137 Uiso 0.588(4) 1 calc R U P A 1
H16C H 0.641341 0.100367 0.085123 0.137 Uiso 0.588(4) 1 calc R U P A 1
O2 O 0.5879(4) 0.1106(5) 0.01249(12) 0.0563(14) Uani 0.412(4) 1 d D U P A 2
H2A H 0.562958 0.062256 0.030564 0.084 Uiso 0.412(4) 1 calc R U P A 2
C17 C 0.6993(5) 0.1332(7) 0.01914(15) 0.0424(15) Uani 0.412(4) 1 d D U P A 2
H17A H 0.722526 0.211781 0.004075 0.064 Uiso 0.412(4) 1 calc R U P A 2
H17B H 0.744383 0.055667 0.010785 0.064 Uiso 0.412(4) 1 calc R U P A 2
H17C H 0.714642 0.149068 0.047553 0.064 Uiso 0.412(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C21 1.296(3) . ?
O1 H1 0.87(3) . ?
C2 C3 1.387(3) . ?
C2 C22 1.395(3) . ?
C2 H2 0.9300 . ?
O3 C31 1.326(2) . ?
O3 H3 1.01(3) . ?
O5 C39 1.309(2) . ?
O5 H5 0.93(3) . ?
C1 C4 1.384(2) . ?
C1 C22 1.388(3) . ?
C1 H1A 0.9300 . ?
C28 O8 1.222(2) . ?
C28 O7 1.308(2) . ?
C28 C26 1.503(2) . ?
C23 C3 1.395(2) . ?
C23 C4 1.402(2) . ?
C23 C8 1.494(2) . ?
C3 H3A 0.9300 . ?
C4 H4 0.9300 . ?
O4 C31 1.200(2) . ?
C5 C30 1.386(2) . ?
C5 C6 1.398(2) . ?
C5 H5A 0.9300 . ?
C6 C32 1.393(2) . ?
C6 C31 1.501(2) . ?
O6 C39 1.234(2) . ?
C7 C30 1.395(2) . ?
C7 C33 1.400(2) . ?
C7 C29 1.491(2) . ?
O7 H7 1.02(3) . ?
C24 C27 1.398(2) . ?
C24 C10 1.401(2) . ?
C24 C8 1.494(2) . ?
C8 C29 1.355(2) . ?
C9 C36 1.385(2) . ?
C9 C34 1.395(2) . ?
C9 H9 0.9300 . ?
O9 C21 1.241(3) . ?
C10 C25 1.385(2) . ?
C10 H10 0.9300 . ?
C26 C25 1.393(2) . ?
C26 C11 1.396(2) . ?
C11 C27 1.386(2) . ?
C11 H11 0.9300 . ?
C22 C21 1.483(3) . ?
C20 C20 1.311(4) 3_756 ?
C20 C45 1.475(3) . ?
C20 H20 0.9300 . ?
C25 H25 0.9300 . ?
C27 H27 0.9300 . ?
C29 C34 1.493(2) . ?
C30 H30 0.9300 . ?
C32 C33 1.389(2) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.399(2) . ?
C35 C37 1.380(2) . ?
C35 H35 0.9300 . ?
C36 C38 1.396(2) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(2) . ?
C37 H37 0.9300 . ?
C38 C39 1.481(2) . ?
C40 C40 1.329(4) 3_565 ?
C40 C41 1.473(2) . ?
C40 H40 0.9300 . ?
C41 C13 1.393(3) . ?
C41 C12 1.396(3) . ?
C42 N3 1.333(2) . ?
C42 C13 1.382(3) . ?
C42 H42 0.9300 . ?
C43 N1 1.332(3) . ?
C43 C44 1.378(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.382(3) . ?
C44 H44 0.9300 . ?
C45 C18 1.391(3) . ?
C12 C14 1.378(2) . ?
C12 H12 0.9300 . ?
N1 C19 1.331(3) . ?
C19 C18 1.389(3) . ?
C19 H19 0.9300 . ?
C18 H18 0.9300 . ?
N3 C14 1.339(2) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N2 C15 1.061(6) . ?
C15 C16 1.520(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
O2 C17 1.275(6) . ?
O2 H2A 0.8200 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O1 H1 109.5 . . ?
C3 C2 C22 120.61(17) . . ?
C3 C2 H2 119.7 . . ?
C22 C2 H2 119.7 . . ?
C31 O3 H3 109.5 . . ?
C39 O5 H5 109.5 . . ?
C4 C1 C22 120.08(17) . . ?
C4 C1 H1A 120.0 . . ?
C22 C1 H1A 120.0 . . ?
O8 C28 O7 123.96(15) . . ?
O8 C28 C26 122.30(16) . . ?
O7 C28 C26 113.61(14) . . ?
C3 C23 C4 118.73(15) . . ?
C3 C23 C8 120.38(15) . . ?
C4 C23 C8 120.89(15) . . ?
C2 C3 C23 120.09(16) . . ?
C2 C3 H3A 120.0 . . ?
C23 C3 H3A 120.0 . . ?
C1 C4 C23 120.77(16) . . ?
C1 C4 H4 119.6 . . ?
C23 C4 H4 119.6 . . ?
C30 C5 C6 120.08(15) . . ?
C30 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C32 C6 C5 119.51(15) . . ?
C32 C6 C31 119.60(15) . . ?
C5 C6 C31 120.85(15) . . ?
C30 C7 C33 118.99(15) . . ?
C30 C7 C29 119.98(14) . . ?
C33 C7 C29 120.98(14) . . ?
C28 O7 H7 109.5 . . ?
C27 C24 C10 118.79(14) . . ?
C27 C24 C8 119.64(15) . . ?
C10 C24 C8 121.53(15) . . ?
C29 C8 C24 120.95(14) . . ?
C29 C8 C23 122.16(14) . . ?
C24 C8 C23 116.88(14) . . ?
C36 C9 C34 120.84(15) . . ?
C36 C9 H9 119.6 . . ?
C34 C9 H9 119.6 . . ?
C25 C10 C24 120.53(15) . . ?
C25 C10 H10 119.7 . . ?
C24 C10 H10 119.7 . . ?
C25 C26 C11 119.55(15) . . ?
C25 C26 C28 119.68(15) . . ?
C11 C26 C28 120.64(15) . . ?
C27 C11 C26 120.15(16) . . ?
C27 C11 H11 119.9 . . ?
C26 C11 H11 119.9 . . ?
C1 C22 C2 119.37(16) . . ?
C1 C22 C21 120.77(19) . . ?
C2 C22 C21 119.86(19) . . ?
O9 C21 O1 122.6(2) . . ?
O9 C21 C22 120.3(2) . . ?
O1 C21 C22 117.0(2) . . ?
C20 C20 C45 125.8(3) 3_756 . ?
C20 C20 H20 117.1 3_756 . ?
C45 C20 H20 117.1 . . ?
C10 C25 C26 120.16(15) . . ?
C10 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C11 C27 C24 120.49(15) . . ?
C11 C27 H27 119.8 . . ?
C24 C27 H27 119.8 . . ?
C8 C29 C7 121.94(14) . . ?
C8 C29 C34 121.92(14) . . ?
C7 C29 C34 116.12(14) . . ?
C5 C30 C7 120.61(15) . . ?
C5 C30 H30 119.7 . . ?
C7 C30 H30 119.7 . . ?
O4 C31 O3 124.73(16) . . ?
O4 C31 C6 123.43(16) . . ?
O3 C31 C6 111.82(15) . . ?
C33 C32 C6 120.23(15) . . ?
C33 C32 H32 119.9 . . ?
C6 C32 H32 119.9 . . ?
C32 C33 C7 120.29(15) . . ?
C32 C33 H33 119.9 . . ?
C7 C33 H33 119.9 . . ?
C9 C34 C35 119.01(15) . . ?
C9 C34 C29 120.84(15) . . ?
C35 C34 C29 120.15(15) . . ?
C37 C35 C34 120.37(16) . . ?
C37 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C9 C36 C38 119.62(16) . . ?
C9 C36 H36 120.2 . . ?
C38 C36 H36 120.2 . . ?
C35 C37 C38 120.29(15) . . ?
C35 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C36 119.83(15) . . ?
C37 C38 C39 118.48(15) . . ?
C36 C38 C39 121.67(15) . . ?
O6 C39 O5 122.27(15) . . ?
O6 C39 C38 121.99(16) . . ?
O5 C39 C38 115.73(15) . . ?
C40 C40 C41 126.2(2) 3_565 . ?
C40 C40 H40 116.9 3_565 . ?
C41 C40 H40 116.9 . . ?
C13 C41 C12 116.50(15) . . ?
C13 C41 C40 120.31(16) . . ?
C12 C41 C40 123.19(16) . . ?
N3 C42 C13 123.17(17) . . ?
N3 C42 H42 118.4 . . ?
C13 C42 H42 118.4 . . ?
N1 C43 C44 123.4(2) . . ?
N1 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C43 C44 C45 119.7(2) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C18 117.21(18) . . ?
C44 C45 C20 118.9(2) . . ?
C18 C45 C20 123.9(2) . . ?
C14 C12 C41 119.99(17) . . ?
C14 C12 H12 120.0 . . ?
C41 C12 H12 120.0 . . ?
C19 N1 C43 117.37(17) . . ?
N1 C19 C18 123.0(2) . . ?
N1 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
C19 C18 C45 119.3(2) . . ?
C19 C18 H18 120.4 . . ?
C45 C18 H18 120.4 . . ?
C42 N3 C14 117.49(15) . . ?
C42 C13 C41 119.85(17) . . ?
C42 C13 H13 120.1 . . ?
C41 C13 H13 120.1 . . ?
N3 C14 C12 122.98(17) . . ?
N3 C14 H14 118.5 . . ?
C12 C14 H14 118.5 . . ?
N2 C15 C16 162.8(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O2 H2A 109.5 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 C2 C3 C23 2.1(3) . . . . ?
C4 C23 C3 C2 -6.1(3) . . . . ?
C8 C23 C3 C2 173.41(16) . . . . ?
C22 C1 C4 C23 0.0(3) . . . . ?
C3 C23 C4 C1 5.1(2) . . . . ?
C8 C23 C4 C1 -174.43(15) . . . . ?
C30 C5 C6 C32 -3.8(2) . . . . ?
C30 C5 C6 C31 174.04(15) . . . . ?
C27 C24 C8 C29 -129.50(17) . . . . ?
C10 C24 C8 C29 48.2(2) . . . . ?
C27 C24 C8 C23 49.6(2) . . . . ?
C10 C24 C8 C23 -132.72(16) . . . . ?
C3 C23 C8 C29 -133.50(17) . . . . ?
C4 C23 C8 C29 46.0(2) . . . . ?
C3 C23 C8 C24 47.4(2) . . . . ?
C4 C23 C8 C24 -133.13(16) . . . . ?
C27 C24 C10 C25 5.5(2) . . . . ?
C8 C24 C10 C25 -172.15(15) . . . . ?
O8 C28 C26 C25 -14.1(2) . . . . ?
O7 C28 C26 C25 170.11(15) . . . . ?
O8 C28 C26 C11 161.90(17) . . . . ?
O7 C28 C26 C11 -13.9(2) . . . . ?
C25 C26 C11 C27 4.0(2) . . . . ?
C28 C26 C11 C27 -171.94(15) . . . . ?
C4 C1 C22 C2 -4.1(3) . . . . ?
C4 C1 C22 C21 175.29(18) . . . . ?
C3 C2 C22 C1 3.0(3) . . . . ?
C3 C2 C22 C21 -176.34(18) . . . . ?
C1 C22 C21 O9 171.8(2) . . . . ?
C2 C22 C21 O9 -8.9(3) . . . . ?
C1 C22 C21 O1 -11.7(3) . . . . ?
C2 C22 C21 O1 167.69(19) . . . . ?
C24 C10 C25 C26 -1.1(2) . . . . ?
C11 C26 C25 C10 -3.7(2) . . . . ?
C28 C26 C25 C10 172.31(15) . . . . ?
C26 C11 C27 C24 0.4(3) . . . . ?
C10 C24 C27 C11 -5.2(2) . . . . ?
C8 C24 C27 C11 172.54(15) . . . . ?
C24 C8 C29 C7 -173.62(14) . . . . ?
C23 C8 C29 C7 7.3(2) . . . . ?
C24 C8 C29 C34 7.8(2) . . . . ?
C23 C8 C29 C34 -171.32(15) . . . . ?
C30 C7 C29 C8 54.4(2) . . . . ?
C33 C7 C29 C8 -122.82(18) . . . . ?
C30 C7 C29 C34 -126.88(16) . . . . ?
C33 C7 C29 C34 55.9(2) . . . . ?
C6 C5 C30 C7 0.1(2) . . . . ?
C33 C7 C30 C5 4.6(2) . . . . ?
C29 C7 C30 C5 -172.66(15) . . . . ?
C32 C6 C31 O4 -3.1(3) . . . . ?
C5 C6 C31 O4 179.07(18) . . . . ?
C32 C6 C31 O3 175.23(15) . . . . ?
C5 C6 C31 O3 -2.6(2) . . . . ?
C5 C6 C32 C33 2.7(2) . . . . ?
C31 C6 C32 C33 -175.19(15) . . . . ?
C6 C32 C33 C7 2.1(3) . . . . ?
C30 C7 C33 C32 -5.8(2) . . . . ?
C29 C7 C33 C32 171.52(15) . . . . ?
C36 C9 C34 C35 -2.1(2) . . . . ?
C36 C9 C34 C29 177.88(15) . . . . ?
C8 C29 C34 C9 -124.29(18) . . . . ?
C7 C29 C34 C9 57.0(2) . . . . ?
C8 C29 C34 C35 55.7(2) . . . . ?
C7 C29 C34 C35 -123.02(16) . . . . ?
C9 C34 C35 C37 1.3(2) . . . . ?
C29 C34 C35 C37 -178.69(15) . . . . ?
C34 C9 C36 C38 1.4(3) . . . . ?
C34 C35 C37 C38 0.2(2) . . . . ?
C35 C37 C38 C36 -1.0(3) . . . . ?
C35 C37 C38 C39 -179.61(15) . . . . ?
C9 C36 C38 C37 0.2(3) . . . . ?
C9 C36 C38 C39 178.77(16) . . . . ?
C37 C38 C39 O6 5.7(3) . . . . ?
C36 C38 C39 O6 -172.91(16) . . . . ?
C37 C38 C39 O5 -173.51(16) . . . . ?
C36 C38 C39 O5 7.9(2) . . . . ?
C40 C40 C41 C13 -168.2(2) 3_565 . . . ?
C40 C40 C41 C12 11.3(4) 3_565 . . . ?
N1 C43 C44 C45 -0.9(3) . . . . ?
C43 C44 C45 C18 1.3(3) . . . . ?
C43 C44 C45 C20 -178.7(2) . . . . ?
C20 C20 C45 C44 170.4(3) 3_756 . . . ?
C20 C20 C45 C18 -9.5(4) 3_756 . . . ?
C13 C41 C12 C14 1.4(3) . . . . ?
C40 C41 C12 C14 -178.15(17) . . . . ?
C44 C43 N1 C19 0.2(3) . . . . ?
C43 N1 C19 C18 0.1(3) . . . . ?
N1 C19 C18 C45 0.4(3) . . . . ?
C44 C45 C18 C19 -1.0(3) . . . . ?
C20 C45 C18 C19 178.9(2) . . . . ?
C13 C42 N3 C14 0.5(3) . . . . ?
N3 C42 C13 C41 0.5(3) . . . . ?
C12 C41 C13 C42 -1.4(3) . . . . ?
C40 C41 C13 C42 178.14(18) . . . . ?
C42 N3 C14 C12 -0.5(3) . . . . ?
C41 C12 C14 N3 -0.5(3) . . . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.048



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

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2015404'
loop_
_audit_author_name
_audit_author_address
'Yi WenHai'
;Jiangxi University of Science and Technology
China
;
_audit_update_record             
;
2020-07-10 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H74 N4 O19'
_chemical_formula_weight         1467.49

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

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

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

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

_cell_length_a                   11.8376(5)
_cell_length_b                   9.8290(4)
_cell_length_c                   31.8542(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.889(2)
_cell_angle_gamma                90
_cell_volume                     3686.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      5.662
_cell_measurement_theta_max      56.950

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1540
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8287
_exptl_absorpt_correction_T_max  0.8425
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41387
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.733
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6467
_reflns_number_gt                4185
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+7.4389P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6467
_refine_ls_number_parameters     504
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1509
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_restrained_S_all      151.308
_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 0.3455(3) 0.1772(4) 0.29781(11) 0.0372(10) Uani 1 1 d . . . . .
H1 H 0.391111 0.149366 0.277316 0.045 Uiso 1 1 calc R U . . .
N1 N 0.9552(3) 0.4462(5) 0.39916(12) 0.0655(12) Uani 1 1 d . . . . .
O1 O -0.1602(7) 0.3767(9) 0.04821(16) 0.200(4) Uani 1 1 d . . . . .
H1A H -0.200050 0.413753 0.064458 0.300 Uiso 1 1 calc R U . . .
C2 C 0.0560(3) 0.1919(4) 0.22515(12) 0.0400(10) Uani 1 1 d . . . . .
H2 H 0.089267 0.119298 0.240559 0.048 Uiso 1 1 calc R U . . .
O3 O 0.7750(3) 0.4665(4) 0.34447(11) 0.0737(11) Uani 1 1 d . . . . .
H3 H 0.837376 0.455285 0.357722 0.13(3) Uiso 1 1 calc R . . . .
C3 C -0.0473(9) 0.4135(13) 0.0587(3) 0.199(6) Uani 1 1 d . . . . .
H3A H -0.012131 0.430792 0.033361 0.298 Uiso 1 1 calc R U . . .
H3B H -0.007972 0.340943 0.074152 0.298 Uiso 1 1 calc R U . . .
H3C H -0.043944 0.494204 0.075747 0.298 Uiso 1 1 calc R U . . .
O6 O 0.4178(4) 0.0597(5) 0.42306(10) 0.1012(15) Uani 1 1 d . U . . .
H9 H 0.433695 0.060007 0.448729 0.152 Uiso 1 1 calc R U . . .
C6 C 1.4030(4) 0.4544(6) 0.53812(15) 0.0560(13) Uani 1 1 d . . . . .
O5 O 0.2579(5) 0.1542(5) 0.43926(11) 0.137(2) Uani 1 1 d D U . . .
C5 C 1.4471(4) 0.3262(6) 0.54455(16) 0.0666(15) Uani 1 1 d . . . . .
H5A H 1.422191 0.255536 0.526522 0.080 Uiso 1 1 calc R U . . .
O4 O 0.2719(4) 0.6409(4) 0.03584(12) 0.0936(14) Uani 1 1 d . U . . .
H4 H 0.246787 0.651434 0.011086 0.24(5) Uiso 1 1 calc R . . . .
C4 C 1.5287(4) 0.3025(5) 0.57794(16) 0.0614(14) Uani 1 1 d . . . . .
H4A H 1.557230 0.214805 0.581944 0.074 Uiso 1 1 calc R U . . .
C7 C 1.4437(4) 0.5537(5) 0.56594(15) 0.0594(13) Uani 1 1 d . . . . .
H7A H 1.415887 0.642015 0.562943 0.071 Uiso 1 1 calc R U . . .
O7 O -0.2652(3) 0.1546(3) 0.16182(9) 0.0572(9) Uani 1 1 d . . . . .
H7 H -0.318687 0.143398 0.143672 0.086 Uiso 1 1 calc R U . . .
O2 O 0.500000 0.000000 0.500000 0.196(5) Uani 1 2 d GS . P . .
H2A H 0.518207 -0.061965 0.483346 0.294 Uiso 0.5 1 d G U P . .
H2B H 0.442650 -0.031880 0.510692 0.294 Uiso 0.5 1 d G U P . .
N2 N 1.5681(3) 0.3986(4) 0.60439(11) 0.0514(10) Uani 1 1 d . . . . .
C8 C 1.5253(4) 0.5224(5) 0.59819(14) 0.0556(12) Uani 1 1 d . . . . .
H8 H 1.551870 0.591370 0.616599 0.067 Uiso 1 1 calc R U . . .
O8 O -0.2399(3) 0.3402(3) 0.12433(10) 0.0612(9) Uani 1 1 d . . . . .
C9 C 1.3142(4) 0.4831(6) 0.50101(16) 0.0739(16) Uani 1 1 d . . . . .
H9A H 1.307141 0.580689 0.497135 0.089 Uiso 1 1 calc R U . . .
H9B H 1.340097 0.445093 0.475570 0.089 Uiso 1 1 calc R U . . .
O9 O 0.2209(5) 0.4340(6) 0.02067(12) 0.154(3) Uani 1 1 d D . . . .
C10 C 1.2042(4) 0.4274(7) 0.50657(16) 0.088(2) Uani 1 1 d . . . . .
H10A H 1.174299 0.474926 0.529736 0.105 Uiso 1 1 calc R U . . .
H10B H 1.213679 0.332696 0.514710 0.105 Uiso 1 1 calc R U . . .
O10 O 0.8484(3) 0.3403(5) 0.29736(12) 0.0929(14) Uani 1 1 d . . . . .
C11 C 1.1171(4) 0.4355(6) 0.46829(14) 0.0622(14) Uani 1 1 d . . . . .
C13 C 0.9599(4) 0.3454(7) 0.4261(2) 0.0868(19) Uani 1 1 d . . . . .
H13 H 0.906716 0.275917 0.421636 0.104 Uiso 1 1 calc R U . . .
C12 C 1.0390(5) 0.3369(6) 0.46052(18) 0.0831(18) Uani 1 1 d . . . . .
H12 H 1.038661 0.262631 0.478596 0.100 Uiso 1 1 calc R U . . .
C16 C 0.7705(4) 0.4002(5) 0.30899(14) 0.0459(11) Uani 1 1 d . . . . .
C15 C 1.0306(5) 0.5400(7) 0.40609(17) 0.0837(19) Uani 1 1 d . . . . .
H15 H 1.029320 0.612369 0.387227 0.100 Uiso 1 1 calc R U . . .
C14 C 1.1135(5) 0.5394(7) 0.44005(17) 0.093(2) Uani 1 1 d . . . . .
H14 H 1.166391 0.609487 0.443502 0.111 Uiso 1 1 calc R U . . .
C20 C 0.4367(3) 0.3939(4) 0.24292(11) 0.0317(9) Uani 1 1 d . . . . .
C21 C 0.5282(3) 0.3340(4) 0.22575(12) 0.0397(10) Uani 1 1 d . . . . .
H21 H 0.516673 0.290903 0.199665 0.048 Uiso 1 1 calc R U . . .
C22 C 0.6353(3) 0.3379(4) 0.24697(12) 0.0423(10) Uani 1 1 d . . . . .
H22 H 0.695029 0.294558 0.235627 0.051 Uiso 1 1 calc R U . . .
C23 C 0.3188(3) 0.3755(4) 0.22262(11) 0.0308(9) Uani 1 1 d . . . . .
C24 C 0.2351(3) 0.3227(4) 0.24334(11) 0.0312(9) Uani 1 1 d . . . . .
C25 C 0.2564(3) 0.2654(4) 0.28695(11) 0.0312(9) Uani 1 1 d . . . . .
C26 C 0.3679(3) 0.1297(4) 0.33854(12) 0.0415(10) Uani 1 1 d . . . . .
H26 H 0.428235 0.070426 0.345305 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3011(4) 0.1698(4) 0.36920(12) 0.0419(10) Uani 1 1 d . . . . .
C28 C 0.2086(4) 0.2520(5) 0.35837(12) 0.0489(12) Uani 1 1 d . . . . .
H28 H 0.161109 0.276153 0.378662 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1861(4) 0.2990(4) 0.31749(12) 0.0424(10) Uani 1 1 d . . . . .
H29 H 0.122971 0.353811 0.310423 0.051 Uiso 1 1 calc R U . . .
C30 C 0.3285(5) 0.1254(5) 0.41392(14) 0.0621(13) Uani 1 1 d . U . . .
C31 C 0.1150(3) 0.3136(4) 0.22357(11) 0.0314(9) Uani 1 1 d . . . . .
C32 C -0.0505(3) 0.1772(4) 0.20431(12) 0.0415(10) Uani 1 1 d . . . . .
H32 H -0.088915 0.095082 0.205804 0.050 Uiso 1 1 calc R U . . .
C33 C -0.1012(3) 0.2840(4) 0.18100(11) 0.0350(9) Uani 1 1 d . . . . .
C34 C -0.0461(3) 0.4084(4) 0.18120(12) 0.0378(10) Uani 1 1 d . . . . .
H34 H -0.080940 0.481939 0.166749 0.045 Uiso 1 1 calc R U . . .
C35 C 0.0603(3) 0.4235(4) 0.20276(11) 0.0362(9) Uani 1 1 d . . . . .
H35 H 0.095824 0.508010 0.203413 0.043 Uiso 1 1 calc R U . . .
C36 C -0.2102(3) 0.2639(4) 0.15341(12) 0.0379(10) Uani 1 1 d . . . . .
C37 C 0.3012(3) 0.4144(4) 0.17695(11) 0.0313(9) Uani 1 1 d . . . . .
C38 C 0.2636(4) 0.3199(4) 0.14651(12) 0.0460(11) Uani 1 1 d . . . . .
H38 H 0.248411 0.231243 0.154422 0.055 Uiso 1 1 calc R U . . .
C39 C 0.2487(4) 0.3560(5) 0.10471(13) 0.0591(13) Uani 1 1 d . . . . .
H39 H 0.223231 0.291442 0.084590 0.071 Uiso 1 1 calc R U . . .
C40 C 0.2708(4) 0.4870(5) 0.09207(12) 0.0484(12) Uani 1 1 d . . . . .
C41 C 0.3095(4) 0.5815(5) 0.12221(12) 0.0493(11) Uani 1 1 d . . . . .
H41 H 0.324470 0.670137 0.114222 0.059 Uiso 1 1 calc R U . . .
C42 C 0.3258(3) 0.5448(4) 0.16408(12) 0.0432(10) Uani 1 1 d . . . . .
H42 H 0.353877 0.608498 0.184068 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2532(5) 0.5225(8) 0.04692(16) 0.0809(18) Uani 1 1 d . U . . .
C19 C 0.4581(3) 0.4677(4) 0.28015(11) 0.0373(10) Uani 1 1 d . . . . .
H19 H 0.398998 0.513357 0.291160 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5656(3) 0.4737(4) 0.30078(12) 0.0387(10) Uani 1 1 d . . . . .
H18 H 0.578583 0.523811 0.325573 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6550(3) 0.4060(4) 0.28509(12) 0.0397(10) 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 C26 1.379(5) . ?
C1 C25 1.382(5) . ?
C1 H1 0.9300 . ?
N1 C15 1.287(6) . ?
N1 C13 1.308(7) . ?
O1 C3 1.392(12) . ?
O1 H1A 0.8200 . ?
C2 C32 1.371(5) . ?
C2 C31 1.389(5) . ?
C2 H2 0.9300 . ?
O3 C16 1.301(5) . ?
O3 H3 0.8200 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
O6 C30 1.247(6) . ?
O6 H9 0.8200 . ?
C6 C5 1.371(7) . ?
C6 C7 1.371(6) . ?
C6 C9 1.526(6) . ?
O5 C30 1.253(6) . ?
C5 C4 1.381(6) . ?
C5 H5A 0.9300 . ?
O4 C43 1.243(7) . ?
O4 H4 0.8200 . ?
C4 N2 1.318(6) . ?
C4 H4A 0.9300 . ?
C7 C8 1.371(6) . ?
C7 H7A 0.9300 . ?
O7 C36 1.298(5) . ?
O7 H7 0.8200 . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8500 . ?
O2 H2A 0.8499 3_656 ?
O2 H2B 0.8500(19) 3_656 ?
N2 C8 1.325(6) . ?
C8 H8 0.9300 . ?
O8 C36 1.215(5) . ?
C9 C10 1.440(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
O9 C43 1.240(7) . ?
C10 C11 1.516(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
O10 C16 1.185(5) . ?
C11 C12 1.345(7) . ?
C11 C14 1.358(7) . ?
C13 C12 1.369(7) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C16 C17 1.497(5) . ?
C15 C14 1.384(6) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C20 C19 1.391(5) . ?
C20 C21 1.393(5) . ?
C20 C23 1.487(5) . ?
C21 C22 1.375(5) . ?
C21 H21 0.9300 . ?
C22 C17 1.385(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.349(5) . ?
C23 C37 1.498(5) . ?
C24 C25 1.497(5) . ?
C24 C31 1.498(5) . ?
C25 C29 1.384(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(6) . ?
C27 C30 1.493(6) . ?
C28 C29 1.382(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C31 C35 1.392(5) . ?
C32 C33 1.387(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.385(5) . ?
C33 C36 1.498(5) . ?
C34 C35 1.379(5) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.382(5) . ?
C37 C42 1.386(5) . ?
C38 C39 1.372(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(6) . ?
C40 C43 1.474(6) . ?
C41 C42 1.376(5) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C19 C18 1.372(5) . ?
C19 H19 0.9300 . ?
C18 C17 1.386(5) . ?
C18 H18 0.9300 . ?

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
C26 C1 C25 121.1(4) . . ?
C26 C1 H1 119.5 . . ?
C25 C1 H1 119.5 . . ?
C15 N1 C13 116.6(4) . . ?
C3 O1 H1A 109.5 . . ?
C32 C2 C31 120.9(4) . . ?
C32 C2 H2 119.5 . . ?
C31 C2 H2 119.5 . . ?
C16 O3 H3 109.5 . . ?
O1 C3 H3A 109.5 . . ?
O1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
O1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C30 O6 H9 109.5 . . ?
C5 C6 C7 117.0(4) . . ?
C5 C6 C9 120.5(5) . . ?
C7 C6 C9 122.5(5) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C43 O4 H4 109.5 . . ?
N2 C4 C5 123.0(5) . . ?
N2 C4 H4A 118.5 . . ?
C5 C4 H4A 118.5 . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C36 O7 H7 109.5 . . ?
H2A O2 H2B 104.5 . . ?
H2A O2 H2A 180.0 . 3_656 ?
H2B O2 H2A 75.5 . 3_656 ?
H2A O2 H2B 75.5 . 3_656 ?
H2B O2 H2B 180.0 . 3_656 ?
H2A O2 H2B 104.5 3_656 3_656 ?
C4 N2 C8 117.2(4) . . ?
N2 C8 C7 123.2(5) . . ?
N2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C10 C9 C6 113.2(4) . . ?
C10 C9 H9A 108.9 . . ?
C6 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C6 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 115.5(4) . . ?
C9 C10 H10A 108.4 . . ?
C11 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C14 116.4(5) . . ?
C12 C11 C10 120.5(5) . . ?
C14 C11 C10 123.0(5) . . ?
N1 C13 C12 123.5(6) . . ?
N1 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
O10 C16 O3 123.9(4) . . ?
O10 C16 C17 124.0(4) . . ?
O3 C16 C17 112.1(4) . . ?
N1 C15 C14 123.7(5) . . ?
N1 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
C11 C14 C15 119.5(5) . . ?
C11 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C19 C20 C21 118.3(3) . . ?
C19 C20 C23 121.0(3) . . ?
C21 C20 C23 120.7(3) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.6(4) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C20 122.5(3) . . ?
C24 C23 C37 122.4(3) . . ?
C20 C23 C37 115.0(3) . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 C31 122.1(3) . . ?
C25 C24 C31 115.5(3) . . ?
C1 C25 C29 118.2(3) . . ?
C1 C25 C24 121.4(3) . . ?
C29 C25 C24 120.4(3) . . ?
C27 C26 C1 120.1(4) . . ?
C27 C26 H26 119.9 . . ?
C1 C26 H26 119.9 . . ?
C28 C27 C26 119.4(4) . . ?
C28 C27 C30 120.0(4) . . ?
C26 C27 C30 120.6(4) . . ?
C27 C28 C29 120.3(4) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C25 120.7(4) . . ?
C28 C29 H29 119.6 . . ?
C25 C29 H29 119.6 . . ?
O6 C30 O5 124.9(5) . . ?
O6 C30 C27 118.1(5) . . ?
O5 C30 C27 117.0(5) . . ?
C2 C31 C35 118.4(3) . . ?
C2 C31 C24 119.7(3) . . ?
C35 C31 C24 121.9(3) . . ?
C2 C32 C33 120.4(4) . . ?
C2 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 119.2(4) . . ?
C34 C33 C36 119.7(4) . . ?
C32 C33 C36 120.9(4) . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C31 120.7(4) . . ?
C34 C35 H35 119.7 . . ?
C31 C35 H35 119.7 . . ?
O8 C36 O7 123.8(4) . . ?
O8 C36 C33 122.0(4) . . ?
O7 C36 C33 114.1(4) . . ?
C38 C37 C42 118.4(3) . . ?
C38 C37 C23 120.9(4) . . ?
C42 C37 C23 120.7(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.0(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 118.9(4) . . ?
C41 C40 C43 121.6(5) . . ?
C39 C40 C43 119.5(5) . . ?
C42 C41 C40 120.1(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 121.1(4) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
O9 C43 O4 121.1(5) . . ?
O9 C43 C40 119.7(6) . . ?
O4 C43 C40 119.2(6) . . ?
C18 C19 C20 120.7(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C22 C17 C18 118.8(4) . . ?
C22 C17 C16 119.4(4) . . ?
C18 C17 C16 121.8(4) . . ?

_refine_diff_density_max         0.413
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.046



