# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_p1
_database_code_depnum_ccdc_archive 'CCDC 2102662'
loop_
_audit_author_name
_audit_author_address
'Xin Mu'
;Southeast University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H12 N3), 2(C4 H5 O6)'
_chemical_formula_sum            'C32 H34 N6 O12'
_chemical_formula_weight         694.65
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.41960(10)
_cell_length_b                   6.21250(10)
_cell_length_c                   18.4272(2)
_cell_angle_alpha                89.9300(10)
_cell_angle_beta                 91.1130(10)
_cell_angle_gamma                71.8020(10)
_cell_volume                     806.73(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7962
_cell_measurement_temperature    323
_cell_measurement_theta_max      75.8020
_cell_measurement_theta_min      6.2740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8495
_diffrn_reflns_point_group_measured_fraction_full 0.627
_diffrn_reflns_point_group_measured_fraction_max 0.589
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.020
_diffrn_reflns_theta_min         6.280
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.258
_reflns_Friedel_fraction_full    0.269
_reflns_Friedel_fraction_max     0.241
_reflns_number_gt                3955
_reflns_number_total             3967
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.122
_refine_diff_density_rms         0.026
_refine_ls_abs_structure_details 
;
 Flack x determined using 804 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         3967
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+0.0963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All N(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C27(H27), C30(H30), C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C22(H22), C23(H23),
  C24(H24)
2.c Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C), N6(H6A,H6B,H6C)
2.d Idealised tetrahedral OH refined as rotating group:
 O3(H3D), O4(H4A), O6(H6D), O9(H9A), O10(H10), O11(H11A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6303(4) 0.1974(6) -0.21739(14) 0.0686(8) Uani 1 1 d . . . . .
H1 H 0.635286 0.163078 -0.266572 0.082 Uiso 1 1 calc R U . . .
C2 C 0.6667(5) 0.0302(7) -0.16637(17) 0.0801(9) Uani 1 1 d . . . . .
H2 H 0.694532 -0.119641 -0.181017 0.096 Uiso 1 1 calc R U . . .
C3 C 0.6633(5) 0.0790(6) -0.09274(15) 0.0727(8) Uani 1 1 d . . . . .
H3 H 0.688358 -0.036881 -0.058354 0.087 Uiso 1 1 calc R U . . .
C4 C 0.5830(6) 0.4707(6) -0.12222(15) 0.0757(9) Uani 1 1 d . . . . .
H4 H 0.554359 0.621208 -0.108156 0.091 Uiso 1 1 calc R U . . .
C5 C 0.6223(3) 0.3013(5) -0.07136(12) 0.0501(5) Uani 1 1 d . . . . .
C6 C 0.5864(7) 0.4150(7) -0.19507(15) 0.0884(11) Uani 1 1 d . . . . .
H6 H 0.557808 0.530466 -0.229682 0.106 Uiso 1 1 calc R U . . .
C7 C 0.5931(3) 0.5721(4) 0.09958(11) 0.0442(5) Uani 1 1 d . . . . .
C8 C 0.6349(4) 0.4006(4) 0.15125(12) 0.0534(6) Uani 1 1 d . . . . .
H8 H 0.667166 0.250233 0.136777 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6288(4) 0.4519(4) 0.22359(12) 0.0505(5) Uani 1 1 d . . . . .
H9 H 0.657210 0.336513 0.258240 0.061 Uiso 1 1 calc R U . . .
C10 C 0.5804(3) 0.6743(4) 0.24482(10) 0.0354(4) Uani 1 1 d . . . . .
C11 C 0.5407(4) 0.8457(4) 0.19461(13) 0.0599(7) Uani 1 1 d . . . . .
H11 H 0.509029 0.995722 0.209437 0.072 Uiso 1 1 calc R U . . .
C12 C 0.5480(5) 0.7940(5) 0.12167(13) 0.0647(7) Uani 1 1 d . . . . .
H12 H 0.522239 0.909775 0.087226 0.078 Uiso 1 1 calc R U . . .
C13 C 0.0864(5) 1.6202(7) 0.18017(15) 0.0715(8) Uani 1 1 d . . . . .
H13 H 0.083897 1.646610 0.229864 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1267(6) 1.4075(6) 0.15516(16) 0.0786(9) Uani 1 1 d . . . . .
H14 H 0.150338 1.287688 0.188049 0.094 Uiso 1 1 calc R U . . .
C15 C 0.1337(5) 1.3633(6) 0.08204(16) 0.0700(8) Uani 1 1 d . . . . .
H15 H 0.164660 1.214850 0.065669 0.084 Uiso 1 1 calc R U . . .
C16 C 0.0946(3) 1.5401(5) 0.03338(13) 0.0533(6) Uani 1 1 d . . . . .
C17 C 0.0492(6) 1.7965(7) 0.13236(18) 0.0855(10) Uani 1 1 d . . . . .
H17 H 0.020071 1.943837 0.149600 0.103 Uiso 1 1 calc R U . . .
C18 C 0.0543(6) 1.7584(6) 0.05774(17) 0.0771(9) Uani 1 1 d . . . . .
H18 H 0.030795 1.878732 0.025082 0.092 Uiso 1 1 calc R U . . .
C19 C 0.1215(3) 1.3012(4) -0.14279(12) 0.0482(5) Uani 1 1 d . . . . .
C20 C 0.1632(5) 1.0864(5) -0.17025(14) 0.0622(7) Uani 1 1 d . . . . .
H20 H 0.191928 0.962651 -0.138762 0.075 Uiso 1 1 calc R U . . .
C21 C 0.1195(2) 1.2361(3) -0.28998(11) 0.0367(4) Uani 1 1 d . . . . .
C22 C 0.1628(4) 1.0524(4) -0.24458(13) 0.0555(6) Uani 1 1 d . . . . .
H22 H 0.191493 0.906790 -0.263225 0.067 Uiso 1 1 calc R U . . .
C23 C 0.0786(5) 1.4861(5) -0.19001(14) 0.0626(7) Uani 1 1 d . . . . .
H23 H 0.051771 1.631854 -0.171674 0.075 Uiso 1 1 calc R U . . .
C24 C 0.0760(4) 1.4533(4) -0.26393(14) 0.0563(6) Uani 1 1 d . . . . .
H24 H 0.045259 1.576403 -0.295741 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2969(3) 1.3248(3) 0.39563(10) 0.0341(4) Uani 1 1 d . . . . .
C26 C 0.0956(2) 1.3123(3) 0.40378(10) 0.0326(4) Uani 1 1 d . . . . .
H26 H 0.054700 1.357446 0.453256 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0857(2) 1.0763(3) 0.39144(10) 0.0320(4) Uani 1 1 d . . . . .
H27 H 0.152706 0.978295 0.431582 0.038 Uiso 1 1 calc R U . . .
C28 C -0.1210(2) 1.0726(3) 0.38792(10) 0.0329(4) Uani 1 1 d . . . . .
C29 C 0.3911(2) 1.5832(3) -0.40892(10) 0.0343(4) Uani 1 1 d . . . . .
C30 C 0.5817(2) 1.6220(3) -0.39583(10) 0.0314(4) Uani 1 1 d . . . . .
H30 H 0.576463 1.706169 -0.350555 0.038 Uiso 1 1 calc R U . . .
C31 C 0.6259(2) 1.7599(3) -0.45774(9) 0.0295(3) Uani 1 1 d . . . . .
H31 H 0.523680 1.904762 -0.460793 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8079(2) 1.8092(3) -0.43641(10) 0.0302(3) Uani 1 1 d . . . . .
N1 N 0.6234(3) 0.3357(4) 0.00548(10) 0.0547(5) Uani 1 1 d . . . . .
N2 N 0.5942(3) 0.5363(4) 0.02293(11) 0.0539(5) Uani 1 1 d . . . . .
N3 N 0.5709(2) 0.7321(3) 0.32172(9) 0.0402(4) Uani 1 1 d . . . . .
H3A H 0.610645 0.605690 0.348297 0.060 Uiso 1 1 calc R U . . .
H3B H 0.451633 0.807804 0.332654 0.060 Uiso 1 1 calc R U . . .
H3C H 0.644584 0.817942 0.331081 0.060 Uiso 1 1 calc R U . . .
N4 N 0.1247(3) 1.3204(4) -0.06523(11) 0.0564(5) Uani 1 1 d . . . . .
N5 N 0.0941(3) 1.5175(4) -0.04363(12) 0.0584(5) Uani 1 1 d . . . . .
N6 N 0.1167(2) 1.2070(3) -0.36877(9) 0.0358(3) Uani 1 1 d . . . . .
H6A H 0.155998 1.059940 -0.379087 0.054 Uiso 1 1 calc R U . . .
H6B H 0.193294 1.274148 -0.388999 0.054 Uiso 1 1 calc R U . . .
H6C H -0.001001 1.269250 -0.386130 0.054 Uiso 1 1 calc R U . . .
O1 O -0.23114(19) 1.1798(3) 0.43538(9) 0.0473(4) Uani 1 1 d . . . . .
O2 O -0.1598(2) 0.9573(3) 0.33854(9) 0.0527(4) Uani 1 1 d . . . . .
O3 O -0.0302(2) 1.4623(3) 0.35492(10) 0.0531(4) Uani 1 1 d . . . . .
H3D H -0.009072 1.584191 0.355043 0.080 Uiso 1 1 calc R U . . .
O4 O 0.1782(2) 0.9920(3) 0.32536(9) 0.0489(4) Uani 1 1 d . . . . .
H4A H 0.109614 0.939595 0.300351 0.073 Uiso 1 1 calc R U . . .
O5 O 0.3259(3) 1.4767(3) 0.36296(12) 0.0692(6) Uani 1 1 d . . . . .
O6 O 0.42500(19) 1.1619(3) 0.42899(9) 0.0459(4) Uani 1 1 d . . . . .
H6D H 0.528713 1.181763 0.425661 0.069 Uiso 1 1 calc R U . . .
O7 O 0.3892(2) 1.3855(3) -0.41190(9) 0.0478(4) Uani 1 1 d . . . . .
O8 O 0.24896(19) 1.7590(3) -0.41605(10) 0.0493(4) Uani 1 1 d . . . . .
O9 O 0.72708(18) 1.4134(3) -0.38906(9) 0.0431(3) Uani 1 1 d . . . . .
H9A H 0.681001 1.309570 -0.391402 0.065 Uiso 1 1 calc R U . . .
O10 O 0.63129(19) 1.6506(3) -0.52439(7) 0.0393(3) Uani 1 1 d . . . . .
H10 H 0.703907 1.520752 -0.521015 0.059 Uiso 1 1 calc R U . . .
O11 O 0.95849(19) 1.6847(3) -0.46937(9) 0.0453(4) Uani 1 1 d . . . . .
H11A H 1.052190 1.714193 -0.453702 0.068 Uiso 1 1 calc R U . . .
O12 O 0.81147(19) 1.9441(3) -0.38933(8) 0.0422(3) 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 H1 0.9300 . ?
C1 C2 1.360(5) . ?
C1 C6 1.354(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(4) . ?
C4 C6 1.386(4) . ?
C5 N1 1.432(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(3) . ?
C7 C12 1.377(4) . ?
C7 N2 1.430(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(3) . ?
C10 C11 1.367(3) . ?
C10 N3 1.460(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.345(5) . ?
C13 C17 1.361(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.372(4) . ?
C16 C18 1.372(4) . ?
C16 N5 1.426(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(4) . ?
C19 C23 1.391(4) . ?
C19 N4 1.435(3) . ?
C20 H20 0.9300 . ?
C20 C22 1.386(4) . ?
C21 C22 1.365(3) . ?
C21 C24 1.375(3) . ?
C21 N6 1.464(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.378(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.529(2) . ?
C25 O5 1.196(3) . ?
C25 O6 1.296(2) . ?
C26 H26 0.9800 . ?
C26 C27 1.508(2) . ?
C26 O3 1.405(2) . ?
C27 H27 0.9800 . ?
C27 C28 1.541(2) . ?
C27 O4 1.428(2) . ?
C28 O1 1.251(2) . ?
C28 O2 1.242(2) . ?
C29 C30 1.522(2) . ?
C29 O7 1.234(2) . ?
C29 O8 1.264(2) . ?
C30 H30 0.9800 . ?
C30 C31 1.527(2) . ?
C30 O9 1.407(2) . ?
C31 H31 0.9800 . ?
C31 C32 1.520(2) . ?
C31 O10 1.399(2) . ?
C32 O11 1.305(2) . ?
C32 O12 1.212(2) . ?
N1 N2 1.241(3) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 N5 1.241(3) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
O3 H3D 0.8200 . ?
O4 H4A 0.8200 . ?
O6 H6D 0.8200 . ?
O9 H9A 0.8200 . ?
O10 H10 0.8200 . ?
O11 H11A 0.8200 . ?

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 H1 120.7 . . ?
C6 C1 H1 120.7 . . ?
C6 C1 C2 118.6(3) . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C3 C2 119.1(3) . . ?
C5 C3 H3 120.4 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C6 119.0(3) . . ?
C6 C4 H4 120.5 . . ?
C3 C5 N1 115.3(2) . . ?
C4 C5 C3 120.1(2) . . ?
C4 C5 N1 124.6(3) . . ?
C1 C6 C4 122.0(3) . . ?
C1 C6 H6 119.0 . . ?
C4 C6 H6 119.0 . . ?
C8 C7 N2 124.4(2) . . ?
C12 C7 C8 119.4(2) . . ?
C12 C7 N2 116.2(2) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 N3 120.50(19) . . ?
C11 C10 C9 120.87(19) . . ?
C11 C10 N3 118.63(19) . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 C11 120.4(2) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C17 119.6(3) . . ?
C17 C13 H13 120.2 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 C18 120.1(3) . . ?
C15 C16 N5 124.9(3) . . ?
C18 C16 N5 114.9(3) . . ?
C13 C17 H17 119.7 . . ?
C13 C17 C18 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C18 C17 118.8(3) . . ?
C16 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C20 C19 C23 119.6(2) . . ?
C20 C19 N4 116.7(2) . . ?
C23 C19 N4 123.7(2) . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C22 120.5(2) . . ?
C22 C20 H20 119.7 . . ?
C22 C21 C24 121.8(2) . . ?
C22 C21 N6 120.51(19) . . ?
C24 C21 N6 117.71(19) . . ?
C20 C22 H22 120.5 . . ?
C21 C22 C20 118.9(2) . . ?
C21 C22 H22 120.5 . . ?
C19 C23 H23 120.0 . . ?
C24 C23 C19 120.1(2) . . ?
C24 C23 H23 120.0 . . ?
C21 C24 C23 119.0(2) . . ?
C21 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O5 C25 C26 121.23(18) . . ?
O5 C25 O6 125.41(18) . . ?
O6 C25 C26 113.32(15) . . ?
C25 C26 H26 108.4 . . ?
C27 C26 C25 112.13(14) . . ?
C27 C26 H26 108.4 . . ?
O3 C26 C25 110.48(15) . . ?
O3 C26 H26 108.4 . . ?
O3 C26 C27 109.03(15) . . ?
C26 C27 H27 108.8 . . ?
C26 C27 C28 111.65(14) . . ?
C28 C27 H27 108.8 . . ?
O4 C27 C26 108.82(15) . . ?
O4 C27 H27 108.8 . . ?
O4 C27 C28 109.98(14) . . ?
O1 C28 C27 117.58(16) . . ?
O2 C28 C27 115.84(16) . . ?
O2 C28 O1 126.56(17) . . ?
O7 C29 C30 117.64(16) . . ?
O7 C29 O8 126.21(16) . . ?
O8 C29 C30 116.15(16) . . ?
C29 C30 H30 108.7 . . ?
C29 C30 C31 110.87(14) . . ?
C31 C30 H30 108.7 . . ?
O9 C30 C29 110.31(15) . . ?
O9 C30 H30 108.7 . . ?
O9 C30 C31 109.51(14) . . ?
C30 C31 H31 107.8 . . ?
C32 C31 C30 106.97(13) . . ?
C32 C31 H31 107.8 . . ?
O10 C31 C30 111.50(15) . . ?
O10 C31 H31 107.8 . . ?
O10 C31 C32 114.69(14) . . ?
O11 C32 C31 114.41(15) . . ?
O12 C32 C31 121.65(15) . . ?
O12 C32 O11 123.79(17) . . ?
N2 N1 C5 113.8(2) . . ?
N1 N2 C7 114.1(2) . . ?
C10 N3 H3A 109.5 . . ?
C10 N3 H3B 109.5 . . ?
C10 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N5 N4 C19 113.8(2) . . ?
N4 N5 C16 114.6(2) . . ?
C21 N6 H6A 109.5 . . ?
C21 N6 H6B 109.5 . . ?
C21 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C26 O3 H3D 109.5 . . ?
C27 O4 H4A 109.5 . . ?
C25 O6 H6D 109.5 . . ?
C30 O9 H9A 109.5 . . ?
C31 O10 H10 109.5 . . ?
C32 O11 H11A 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
C1 C2 C3 C5 -0.1(6) . . . . ?
C2 C1 C6 C4 1.8(6) . . . . ?
C2 C3 C5 C4 0.9(5) . . . . ?
C2 C3 C5 N1 -179.5(3) . . . . ?
C3 C5 N1 N2 177.0(3) . . . . ?
C4 C5 N1 N2 -3.5(4) . . . . ?
C5 C4 C6 C1 -1.0(6) . . . . ?
C5 N1 N2 C7 179.36(19) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C4 C5 C3 -0.4(5) . . . . ?
C6 C4 C5 N1 -180.0(3) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C7 C12 C11 -1.3(4) . . . . ?
C8 C7 N2 N1 4.8(3) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C8 C9 C10 N3 179.2(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C12 C7 C8 C9 0.9(4) . . . . ?
C12 C7 N2 N1 -175.6(3) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C13 C17 C18 C16 1.0(6) . . . . ?
C14 C13 C17 C18 -0.6(6) . . . . ?
C14 C15 C16 C18 1.9(5) . . . . ?
C14 C15 C16 N5 -179.0(3) . . . . ?
C15 C16 C18 C17 -1.6(5) . . . . ?
C15 C16 N5 N4 3.0(4) . . . . ?
C17 C13 C14 C15 0.8(6) . . . . ?
C18 C16 N5 N4 -177.8(3) . . . . ?
C19 C20 C22 C21 -0.3(4) . . . . ?
C19 C23 C24 C21 -1.2(4) . . . . ?
C19 N4 N5 C16 179.3(2) . . . . ?
C20 C19 C23 C24 0.8(4) . . . . ?
C20 C19 N4 N5 177.0(2) . . . . ?
C22 C21 C24 C23 0.9(4) . . . . ?
C23 C19 C20 C22 -0.1(4) . . . . ?
C23 C19 N4 N5 -3.1(4) . . . . ?
C24 C21 C22 C20 -0.2(4) . . . . ?
C25 C26 C27 C28 -171.10(15) . . . . ?
C25 C26 C27 O4 -49.52(19) . . . . ?
C26 C27 C28 O1 -45.8(2) . . . . ?
C26 C27 C28 O2 135.82(18) . . . . ?
C29 C30 C31 C32 174.59(14) . . . . ?
C29 C30 C31 O10 -59.30(18) . . . . ?
C30 C31 C32 O11 103.49(18) . . . . ?
C30 C31 C32 O12 -72.3(2) . . . . ?
N2 C7 C8 C9 -179.5(2) . . . . ?
N2 C7 C12 C11 179.1(3) . . . . ?
N3 C10 C11 C12 -179.6(2) . . . . ?
N4 C19 C20 C22 179.8(3) . . . . ?
N4 C19 C23 C24 -179.1(3) . . . . ?
N5 C16 C18 C17 179.1(3) . . . . ?
N6 C21 C22 C20 -179.7(2) . . . . ?
N6 C21 C24 C23 -179.6(2) . . . . ?
O3 C26 C27 C28 -48.43(19) . . . . ?
O3 C26 C27 O4 73.16(18) . . . . ?
O4 C27 C28 O1 -166.74(17) . . . . ?
O4 C27 C28 O2 14.9(2) . . . . ?
O5 C25 C26 C27 136.1(2) . . . . ?
O5 C25 C26 O3 14.3(3) . . . . ?
O6 C25 C26 C27 -45.9(2) . . . . ?
O6 C25 C26 O3 -167.75(17) . . . . ?
O7 C29 C30 C31 121.31(19) . . . . ?
O7 C29 C30 O9 -0.2(2) . . . . ?
O8 C29 C30 C31 -58.4(2) . . . . ?
O8 C29 C30 O9 -179.88(17) . . . . ?
O9 C30 C31 C32 -63.45(18) . . . . ?
O9 C30 C31 O10 62.66(17) . . . . ?
O10 C31 C32 O11 -20.7(2) . . . . ?
O10 C31 C32 O12 163.56(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_210624_8_dl273k_auto
_database_code_depnum_ccdc_archive 'CCDC 2102663'
loop_
_audit_author_name
_audit_author_address
'Xin Mu'
;Southeast University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H5 O6, C12 H12 N3'
_chemical_formula_sum            'C16 H17 N3 O6'
_chemical_formula_weight         347.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   6.0753(4)
_cell_length_b                   7.4995(5)
_cell_length_c                   18.4956(8)
_cell_angle_alpha                90.993(4)
_cell_angle_beta                 90.184(4)
_cell_angle_gamma                107.846(6)
_cell_volume                     801.99(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5056
_cell_measurement_temperature    272.4(10)
_cell_measurement_theta_max      75.7100
_cell_measurement_theta_min      2.3500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            7086
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         82.478
_diffrn_reflns_theta_min         2.389
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.4(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 107.00   0.50    0.15    --   45.28  73.00 154.00  104
  2  ω     89.00 129.00   0.50    0.35    --  107.00  73.00 154.00   80
  3  ω    139.00 165.00   0.50    0.35    --  107.00  73.00 154.00   52
  4  ω    123.00 149.00   0.50    0.35    --  107.00  30.00 120.00   52
  5  ω     88.00 122.00   0.50    0.35    --  107.00  30.00 120.00   68
  6  ω    103.00 128.00   0.50    0.35    --  107.00  15.00  90.00   50
  7  ω    151.00 178.00   0.50    0.35    --  107.00  15.00  90.00   54
  8  ω    126.00 177.00   0.50    0.35    --  107.00  30.00   0.00  102
  9  ω     88.00 114.00   0.50    0.35    --  107.00  30.00   0.00   52
 10  ω    146.00 175.00   0.50    0.35    --  107.00 125.00  90.00   58
 11  ω     91.00 137.00   0.50    0.35    --  107.00 125.00  90.00   92
 12  ω     38.00  68.00   0.50    0.35    --  107.00 -61.00-120.00   60
 13  ω    -21.00  26.00   0.50    0.15    --   45.28 -19.00-120.00   94
 14  ω     34.00  89.00   0.50    0.35    --  107.00 -73.00  25.00  110
 15  ω    -28.00  27.00   0.50    0.15    --   45.28 -19.00  30.00  110
 16  ω    -22.00  19.00   0.50    0.15    --   45.28 -73.00  25.00   82
 17  ω     19.00  93.00   0.50    0.15    --   45.28-125.00 -90.00  148
 18  ω     38.00  63.00   0.50    0.35    --  107.00-125.00 -90.00   50
 19  ω     72.00 112.00   0.50    0.35    --  107.00-125.00 -90.00   80
 20  ω     38.00 110.00   0.50    0.35    --  107.00-125.00 -30.00  144
 21  ω     40.00 105.00   0.50    0.35    --  107.00 -94.00   0.00  130
 22  ω     77.00 106.00   0.50    0.35    --  107.00 -94.00  60.00   58
 23  ω     36.00  61.00   0.50    0.35    --  107.00 -94.00  60.00   50
 24  ω     36.00  72.00   0.50    0.35    --  107.00 -94.00 150.00   72
 25  ω    -21.00   5.00   0.50    0.15    --  -45.28  73.00 154.00   52
 26  ω    -65.00 -31.00   0.50    0.15    --  -45.28  73.00 154.00   68
 27  ω    -90.00 -45.00   0.50    0.35    -- -102.00  73.00 154.00   90
 28  ω    -63.00 -29.00   0.50    0.35    -- -102.00  61.00   0.00   68
 29  ω    -63.00 -38.00   0.50    0.35    -- -102.00  61.00 -30.00   50
 30  ω    -64.00 -38.00   0.50    0.35    -- -102.00  61.00 -60.00   52
 31  ω    -60.00 -29.00   0.50    0.35    -- -102.00  61.00-120.00   62
 32  ω   -112.00 -86.00   0.50    0.35    -- -102.00 125.00   0.00   52
 33  ω   -112.00 -87.00   0.50    0.35    -- -102.00 125.00-180.00   50
 34  ω   -128.00-103.00   0.50    0.35    -- -102.00 148.00  30.85   50
 35  ω   -112.00 -86.00   0.50    0.35    -- -102.00 125.00 150.00   52
 36  ω    -83.00 -29.00   0.50    0.35    -- -102.00 125.00 150.00  108
 37  ω   -174.00-123.00   0.50    0.35    -- -102.00 -15.00  60.00  102
 38  ω   -174.00 -84.00   0.50    0.35    -- -102.00 -94.00 120.00  180
 39  ω   -171.00 -79.00   0.50    0.35    -- -102.00 -73.00  25.00  184
 40  ω   -116.00 -21.00   0.50    0.15    --  -45.28 -73.00  25.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1388963000
_diffrn_orient_matrix_UB_12      -0.1408162000
_diffrn_orient_matrix_UB_13      -0.0013253000
_diffrn_orient_matrix_UB_21      -0.1320486000
_diffrn_orient_matrix_UB_22      -0.0961517000
_diffrn_orient_matrix_UB_23      0.0668135000
_diffrn_orient_matrix_UB_31      -0.1850510000
_diffrn_orient_matrix_UB_32      -0.1323439000
_diffrn_orient_matrix_UB_33      -0.0497459000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2690
_reflns_number_total             3088
_reflns_odcompleteness_completeness 97.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0761
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1243P)²+0.7460P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2326
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C15(H15), C13(H13), C23(H23), C16(H16), C19(H19), C21(H21),
 C24(H24), C22(H22)
2.c Tetrahedral OH refined with riding coordinates:
 O1(H1)
2.d Idealised Me refined as rotating group:
 N25(H25A,H25B,H25C)
2.e Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7625(3) -0.1025(3) 0.04794(11) 0.0427(5) Uani 1 1 d . . . . .
H1 H 0.734059 -0.194886 0.073529 0.064 Uiso 1 1 calc R U . . .
O8 O 0.4944(3) 0.1335(3) 0.13316(12) 0.0431(5) Uani 1 1 d . . . . .
H8 H 0.384584 0.174768 0.129532 0.065 Uiso 1 1 calc R U . . .
O10 O 1.0128(3) 0.0422(3) 0.13433(11) 0.0454(5) Uani 1 1 d . . . . .
O9 O 0.7179(4) 0.2136(3) -0.00347(10) 0.0442(5) Uani 1 1 d . . . . .
H9 H 0.578567 0.169224 0.003290 0.066 Uiso 1 1 calc R U . . .
O6 O 0.4460(3) 0.4586(3) 0.10718(12) 0.0456(5) Uani 1 1 d . . . . .
O7 O 0.8244(3) 0.6080(3) 0.10217(14) 0.0519(6) Uani 1 1 d . . . . .
N25 N 0.2797(4) 0.7427(3) 0.15273(11) 0.0355(5) Uani 1 1 d . . . . .
H25A H 0.346632 0.664656 0.132155 0.043 Uiso 1 1 calc R U . . .
H25B H 0.344336 0.857770 0.136401 0.043 Uiso 1 1 calc R U . . .
H25C H 0.129438 0.705282 0.141870 0.043 Uiso 1 1 calc R U . . .
N17 N 0.3994(5) 0.7371(4) 0.45513(13) 0.0510(7) Uani 1 1 d . . . . .
N18 N 0.6002(5) 0.7695(4) 0.47714(14) 0.0551(7) Uani 1 1 d . . . . .
C2 C 0.8818(4) 0.0447(4) 0.08491(14) 0.0347(6) Uani 1 1 d . . . . .
C14 C 0.3102(5) 0.7434(4) 0.23106(14) 0.0362(6) Uani 1 1 d . . . . .
C4 C 0.7049(4) 0.2818(4) 0.12457(14) 0.0359(6) Uani 1 1 d . . . . .
H4 H 0.796552 0.297759 0.169252 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8381(4) 0.2268(4) 0.06309(14) 0.0351(6) Uani 1 1 d . . . . .
H3 H 0.987733 0.324132 0.059157 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3793(5) 0.7436(4) 0.37815(15) 0.0441(7) Uani 1 1 d . . . . .
C5 C 0.6511(4) 0.4644(4) 0.10908(15) 0.0377(6) Uani 1 1 d . . . . .
C20 C 0.6236(6) 0.7619(5) 0.55391(16) 0.0503(8) Uani 1 1 d . . . . .
C12 C 0.1601(6) 0.6960(7) 0.35003(18) 0.0709(12) Uani 1 1 d . . . . .
H12 H 0.033413 0.662451 0.380622 0.085 Uiso 1 1 calc R U . . .
C15 C 0.5298(6) 0.7902(7) 0.25837(19) 0.0724(12) Uani 1 1 d . . . . .
H15 H 0.655837 0.821662 0.227482 0.087 Uiso 1 1 calc R U . . .
C13 C 0.1266(6) 0.6979(7) 0.27556(18) 0.0678(11) Uani 1 1 d . . . . .
H13 H -0.022387 0.667714 0.256488 0.081 Uiso 1 1 calc R U . . .
C23 C 0.7106(8) 0.7574(6) 0.70054(18) 0.0663(10) Uani 1 1 d . . . . .
H23 H 0.738317 0.756697 0.750000 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5636(6) 0.7905(7) 0.33239(19) 0.0732(13) Uani 1 1 d . . . . .
H16 H 0.713142 0.822799 0.351197 0.088 Uiso 1 1 calc R U . . .
C19 C 0.4487(7) 0.7126(9) 0.6007(2) 0.0872(15) Uani 1 1 d . . . . .
H19 H 0.296979 0.679403 0.583726 0.105 Uiso 1 1 calc R U . . .
C21 C 0.8456(8) 0.8063(10) 0.5797(2) 0.1000(19) Uani 1 1 d . . . . .
H21 H 0.969389 0.837600 0.547927 0.120 Uiso 1 1 calc R U . . .
C24 C 0.4919(9) 0.7108(10) 0.6740(2) 0.104(2) Uani 1 1 d . . . . .
H24 H 0.368304 0.676966 0.705771 0.125 Uiso 1 1 calc R U . . .
C22 C 0.8848(9) 0.8041(9) 0.6541(2) 0.0999(18) Uani 1 1 d . . . . .
H22 H 1.035955 0.836088 0.671486 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 H1 0.8200 . ?
O1 C2 1.301(3) . ?
O8 H8 0.8200 . ?
O8 C4 1.426(3) . ?
O10 C2 1.214(3) . ?
O9 H9 0.8200 . ?
O9 C3 1.416(3) . ?
O6 C5 1.234(3) . ?
O7 C5 1.263(3) . ?
N25 H25A 0.8900 . ?
N25 H25B 0.8900 . ?
N25 H25C 0.8900 . ?
N25 C14 1.460(3) . ?
N17 N18 1.235(4) . ?
N17 C11 1.432(4) . ?
N18 C20 1.430(4) . ?
C2 C3 1.530(4) . ?
C14 C15 1.364(4) . ?
C14 C13 1.349(4) . ?
C4 H4 0.9800 . ?
C4 C3 1.521(4) . ?
C4 C5 1.534(4) . ?
C3 H3 0.9800 . ?
C11 C12 1.367(5) . ?
C11 C16 1.367(5) . ?
C20 C19 1.338(5) . ?
C20 C21 1.368(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.393(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(5) . ?
C13 H13 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.354(7) . ?
C23 C22 1.331(7) . ?
C16 H16 0.9300 . ?
C19 H19 0.9300 . ?
C19 C24 1.381(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.397(6) . ?
C24 H24 0.9300 . ?
C22 H22 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
C2 O1 H1 109.5 . . ?
C4 O8 H8 109.5 . . ?
C3 O9 H9 109.5 . . ?
H25A N25 H25B 109.5 . . ?
H25A N25 H25C 109.5 . . ?
H25B N25 H25C 109.5 . . ?
C14 N25 H25A 109.5 . . ?
C14 N25 H25B 109.5 . . ?
C14 N25 H25C 109.5 . . ?
N18 N17 C11 113.8(3) . . ?
N17 N18 C20 114.7(3) . . ?
O1 C2 C3 114.3(2) . . ?
O10 C2 O1 124.5(2) . . ?
O10 C2 C3 121.1(2) . . ?
C15 C14 N25 118.3(3) . . ?
C13 C14 N25 121.1(2) . . ?
C13 C14 C15 120.6(3) . . ?
O8 C4 H4 109.2 . . ?
O8 C4 C3 108.0(2) . . ?
O8 C4 C5 109.7(2) . . ?
C3 C4 H4 109.2 . . ?
C3 C4 C5 111.6(2) . . ?
C5 C4 H4 109.2 . . ?
O9 C3 C2 114.0(2) . . ?
O9 C3 C4 111.0(2) . . ?
O9 C3 H3 108.3 . . ?
C2 C3 H3 108.3 . . ?
C4 C3 C2 106.7(2) . . ?
C4 C3 H3 108.3 . . ?
C12 C11 N17 116.6(3) . . ?
C12 C11 C16 119.3(3) . . ?
C16 C11 N17 124.1(3) . . ?
O6 C5 O7 126.6(2) . . ?
O6 C5 C4 117.6(2) . . ?
O7 C5 C4 115.8(2) . . ?
C19 C20 N18 125.5(3) . . ?
C19 C20 C21 119.0(3) . . ?
C21 C20 N18 115.6(3) . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(4) . . ?
C11 C16 C15 120.6(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C24 120.5(4) . . ?
C24 C19 H19 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(4) . . ?
C22 C21 H21 120.3 . . ?
C23 C24 C19 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O7 0.82 1.81 2.536(3) 146.2 1_545 yes
O8 H8 O10 0.82 2.17 2.793(3) 132.4 1_455 yes
O9 H9 O1 0.82 2.19 2.891(3) 144.3 2_655 yes
N25 H25A O6 0.89 1.87 2.745(3) 165.2 . yes
N25 H25B O8 0.89 1.99 2.849(3) 161.9 1_565 yes
N25 H25C O7 0.89 1.91 2.790(3) 169.3 1_455 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 O9 -13.7(3) . . . . ?
O1 C2 C3 C4 109.2(2) . . . . ?
O8 C4 C3 O9 65.1(3) . . . . ?
O8 C4 C3 C2 -59.6(3) . . . . ?
O8 C4 C5 O6 0.8(3) . . . . ?
O8 C4 C5 O7 178.3(2) . . . . ?
O10 C2 C3 O9 168.4(2) . . . . ?
O10 C2 C3 C4 -68.7(3) . . . . ?
N25 C14 C15 C16 -179.5(4) . . . . ?
N25 C14 C13 C12 178.7(4) . . . . ?
N17 N18 C20 C19 4.2(6) . . . . ?
N17 N18 C20 C21 -177.0(4) . . . . ?
N17 C11 C12 C13 -179.6(4) . . . . ?
N17 C11 C16 C15 178.8(4) . . . . ?
N18 N17 C11 C12 175.5(4) . . . . ?
N18 N17 C11 C16 -3.2(5) . . . . ?
N18 C20 C19 C24 -179.8(5) . . . . ?
N18 C20 C21 C22 179.4(5) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C3 C4 C5 O6 120.4(3) . . . . ?
C3 C4 C5 O7 -62.1(3) . . . . ?
C11 N17 N18 C20 -179.4(3) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C5 C4 C3 O9 -55.5(3) . . . . ?
C5 C4 C3 C2 179.7(2) . . . . ?
C20 C19 C24 C23 -0.4(10) . . . . ?
C20 C21 C22 C23 0.9(10) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
C15 C14 C13 C12 -0.8(7) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C19 C20 C21 C22 -1.7(9) . . . . ?
C21 C20 C19 C24 1.5(8) . . . . ?
C24 C23 C22 C21 0.2(10) . . . . ?
C22 C23 C24 C19 -0.5(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.433
_oxdiff_exptl_absorpt_empirical_full_min 0.187
####################################################################### 
# 
# 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_mx-210617-2-273k_r
_database_code_depnum_ccdc_archive 'CCDC 2102666'
loop_
_audit_author_name
_audit_author_address
'Xin Mu'
;Southeast University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C4 H5 O6), 4(C12 H12 N3)'
_chemical_formula_sum            'C64 H68 N12 O24'
_chemical_formula_weight         1389.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.41810(10)
_cell_length_b                   12.2977(2)
_cell_length_c                   19.2802(3)
_cell_angle_alpha                103.6720(10)
_cell_angle_beta                 97.1770(10)
_cell_angle_gamma                106.8510(10)
_cell_volume                     1599.84(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12808
_cell_measurement_temperature    272.98(10)
_cell_measurement_theta_max      75.7850
_cell_measurement_theta_min      2.3970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'orangish orange'
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20397
_diffrn_reflns_point_group_measured_fraction_full 0.692
_diffrn_reflns_point_group_measured_fraction_max 0.652
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.993
_diffrn_reflns_theta_min         2.411
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    123.00 149.00   0.50    0.20    --  107.00  77.00  30.00   52
  2  ω    152.00 177.00   0.50    0.20    --  107.00  77.00  30.00   50
  3  ω    103.00 129.00   0.50    0.20    --  107.00 153.00 -68.00   52
  4  ω     82.00 177.00   0.50    0.20    --  107.00 125.00  90.00  190
  5  ω     82.00 161.00   0.50    0.20    --  107.00 120.00 132.00  158
  6  ω     61.00 115.00   0.50    0.05    --   45.15 153.00 -68.00  108
  7  ω    103.00 167.00   0.50    0.20    --  107.00 125.00-150.00  128
  8  ω     91.00 169.00   0.50    0.20    --  107.00  45.00-120.00  156
  9  ω     34.00  72.00   0.50    0.20    --  107.00 -61.00 120.00   76
 10  ω     56.00 102.00   0.50    0.20    --  107.00 -77.00  60.00   92
 11  ω    -30.00  15.00   0.50    0.05    --   45.15 -19.00 -90.00   90
 12  ω     74.00 106.00   0.50    0.20    --  107.00 -94.00-120.00   64
 13  ω     83.00 108.00   0.50    0.20    --  107.00-153.00-110.00   50
 14  ω     48.00  73.00   0.50    0.05    --   45.15-153.00-110.00   50
 15  ω     39.00  95.00   0.50    0.20    --  107.00 -94.00-150.00  112
 16  ω     47.00  72.00   0.50    0.20    --  107.00-120.00  48.00   50
 17  ω     36.00 110.00   0.50    0.20    --  107.00-125.00  90.00  148
 18  ω     15.00  91.00   0.50    0.05    --   45.15-120.00  48.00  152
 19  ω    -98.00 -55.00   0.50    0.05    --  -45.15-153.00-110.00   86
 20  ω   -114.00 -89.00   0.50    0.20    -- -102.00-120.00  48.00   50
 21  ω   -171.00-143.00   0.50    0.20    -- -102.00 -45.00  60.00   56
 22  ω   -173.00 -85.00   0.50    0.20    -- -102.00 -45.00 120.00  176
 23  ω   -138.00 -98.00   0.50    0.20    -- -102.00 -45.00  60.00   80
 24  ω   -120.00 -28.00   0.50    0.05    --  -45.15 -37.00 120.00  184
 25  ω   -148.00-111.00   0.50    0.20    -- -102.00 -45.00 -30.00   74
 26  ω   -164.00 -75.00   0.50    0.20    -- -102.00-125.00-180.00  178
 27  ω   -110.00 -19.00   0.50    0.05    --  -45.15 -77.00-120.00  182
 28  ω    -16.00  31.00   0.50    0.05    --  -45.15  19.00 -90.00   94
 29  ω    -67.00 -34.00   0.50    0.20    -- -102.00  61.00 -90.00   66
 30  ω    -69.00 -29.00   0.50    0.20    -- -102.00  61.00 -60.00   80
 31  ω    -69.00 -44.00   0.50    0.20    -- -102.00  61.00 -30.00   50
 32  ω    -21.00   5.00   0.50    0.05    --  -45.15  19.00 120.00   52
 33  ω    -68.00 -28.00   0.50    0.20    -- -102.00  61.00 120.00   80
 34  ω   -107.00 -80.00   0.50    0.20    -- -102.00 111.00 130.72   54
 35  ω    -68.00 -30.00   0.50    0.20    -- -102.00 154.00 151.69   76
 36  ω   -132.00 -89.00   0.50    0.20    -- -102.00 154.00 151.69   86
 37  ω   -101.00 -61.00   0.50    0.20    -- -102.00 120.00 132.00   80
 38  ω   -126.00 -90.00   0.50    0.20    -- -102.00 145.00 -22.77   72
 39  ω    -83.00 -55.00   0.50    0.20    -- -102.00 145.00 -22.77   56
 40  ω   -130.00 -28.00   0.50    0.20    -- -102.00 153.00 -68.00  204
 41  ω   -106.00 -62.00   0.50    0.05    --  -45.15 153.00 -68.00   88
 42  ω    -76.00 -51.00   0.50    0.05    --  -45.15 120.00 132.00   50
 43  ω    -54.00 -28.00   0.50    0.20    -- -102.00 120.00 132.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.2113589000
_diffrn_orient_matrix_UB_12      -0.0092690000
_diffrn_orient_matrix_UB_13      0.0006455000
_diffrn_orient_matrix_UB_21      -0.0527511000
_diffrn_orient_matrix_UB_22      -0.0535252000
_diffrn_orient_matrix_UB_23      -0.0835524000
_diffrn_orient_matrix_UB_31      -0.0419632000
_diffrn_orient_matrix_UB_32      -0.1253831000
_diffrn_orient_matrix_UB_33      0.0093183000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.379
_reflns_Friedel_fraction_full    0.394
_reflns_Friedel_fraction_max     0.358
_reflns_number_gt                7694
_reflns_number_total             8744
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1391
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00X(H00X), C013(H013), C018(H018), C01C(H01C), C01D(H01D), C01G(H01G),
 C01H(H01H), C01K(H01K)
2.b Aromatic/amide H refined with riding coordinates:
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01Z(H01Z),
 C021(H021), C022(H022), C024(H024), C025(H025), C026(H026), C028(H028),
 C029(H029), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S)
2.c Idealised Me refined as rotating group:
 N00O(H00A,H00B,H00C), N00P(H00D,H00E,H00F), N00R(H00G,H00H,H00I), N00S(H00J,
 H00K,H00L)
2.d Idealised tetrahedral OH refined as rotating group:
 O001(H001), O005(H005), O006(H006), O007(H007), O008(H008), O009(H009),
 O00A(H00O), O00F(H00M), O00L(H00N), O00M(H00P)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 2.6794(3) 0.94049(16) -0.45337(11) 0.0404(4) Uani 1 1 d . . . . .
H001 H 2.795795 0.962589 -0.437289 0.061 Uiso 1 1 calc R U . . .
O002 O 1.4417(3) 1.49587(17) 0.34134(10) 0.0380(4) Uani 1 1 d . . . . .
O003 O 2.1981(2) 0.60869(15) -0.37079(10) 0.0347(4) Uani 1 1 d . . . . .
O004 O 2.9343(3) 1.99631(17) 0.34151(10) 0.0382(4) Uani 1 1 d . . . . .
O005 O 1.8022(3) 0.39701(16) -0.50703(8) 0.0331(4) Uani 1 1 d . . . . .
H005 H 1.820689 0.335164 -0.504985 0.050 Uiso 1 1 calc R U . . .
O006 O 2.1761(3) 0.44059(16) -0.45191(11) 0.0396(4) Uani 1 1 d . . . . .
H006 H 2.291993 0.461868 -0.435124 0.059 Uiso 1 1 calc R U . . .
O007 O 3.3162(2) 2.12764(17) 0.44560(11) 0.0378(4) Uani 1 1 d . . . . .
H007 H 3.424433 2.131004 0.438886 0.057 Uiso 1 1 calc R U . . .
O008 O 1.8262(2) 1.62712(18) 0.44633(11) 0.0389(4) Uani 1 1 d . . . . .
H008 H 1.935972 1.632452 0.440892 0.058 Uiso 1 1 calc R U . . .
O009 O 2.3057(3) 0.89549(16) -0.50815(8) 0.0333(4) Uani 1 1 d . . . . .
H009 H 2.325816 0.834198 -0.505767 0.050 Uiso 1 1 calc R U . . .
O00A O 1.8483(2) 0.34126(17) -0.37223(11) 0.0376(4) Uani 1 1 d . . . . .
H00O H 1.748074 0.284895 -0.382324 0.056 Uiso 1 1 calc R U . . .
O00B O 2.7010(2) 1.10798(15) -0.37178(10) 0.0365(4) Uani 1 1 d . . . . .
O00C O 2.5842(3) 1.98207(18) 0.35498(11) 0.0433(4) Uani 1 1 d . . . . .
O00D O 1.0931(3) 1.48207(18) 0.35660(10) 0.0418(4) Uani 1 1 d . . . . .
O00E O 1.1849(2) 1.64032(17) 0.45479(10) 0.0379(4) Uani 1 1 d . . . . .
O00F O 2.3522(2) 0.84276(17) -0.37150(11) 0.0374(4) Uani 1 1 d . . . . .
H00M H 2.252770 0.785599 -0.382911 0.056 Uiso 1 1 calc R U . . .
O00G O 1.5304(3) 0.50267(17) -0.39709(12) 0.0440(5) Uani 1 1 d . . . . .
O00H O 1.4849(3) 0.31684(17) -0.39366(11) 0.0413(4) Uani 1 1 d . . . . .
O00I O 1.9877(3) 0.81620(16) -0.39577(11) 0.0401(4) Uani 1 1 d . . . . .
O00J O 2.0335(3) 1.00276(17) -0.39829(12) 0.0421(4) Uani 1 1 d . . . . .
O00K O 2.6734(2) 2.14152(17) 0.45248(10) 0.0383(4) Uani 1 1 d . . . . .
O00L O 1.4849(3) 1.74604(18) 0.37514(12) 0.0432(4) Uani 1 1 d . . . . .
H00N H 1.561858 1.811653 0.379568 0.065 Uiso 1 1 calc R U . . .
O00M O 2.9766(3) 2.24574(17) 0.37268(12) 0.0423(4) Uani 1 1 d . . . . .
H00P H 3.054798 2.310410 0.375974 0.063 Uiso 1 1 calc R U . . .
O00N O 3.3482(3) 2.2621(2) 0.38440(14) 0.0545(6) Uani 1 1 d . . . . .
N00O N 1.1472(3) 0.24963(18) -0.34940(11) 0.0311(4) Uani 1 1 d . . . . .
H00A H 1.247284 0.273636 -0.369710 0.037 Uiso 1 1 calc R U . . .
H00B H 1.050977 0.271088 -0.367589 0.037 Uiso 1 1 calc R U . . .
H00C H 1.109033 0.171050 -0.358985 0.037 Uiso 1 1 calc R U . . .
N00P N 1.6488(3) 0.74945(18) -0.35048(11) 0.0317(4) Uani 1 1 d . . . . .
H00D H 1.748387 0.774192 -0.370884 0.038 Uiso 1 1 calc R U . . .
H00E H 1.551798 0.770553 -0.368332 0.038 Uiso 1 1 calc R U . . .
H00F H 1.611638 0.670850 -0.360318 0.038 Uiso 1 1 calc R U . . .
O00Q O 1.8543(3) 1.7570(3) 0.38236(15) 0.0600(6) Uani 1 1 d . . . . .
N00R N 1.6981(3) 1.3642(2) 0.33847(10) 0.0342(4) Uani 1 1 d . . . . .
H00G H 1.821843 1.408558 0.349070 0.041 Uiso 1 1 calc R U . . .
H00H H 1.679111 1.315011 0.366125 0.041 Uiso 1 1 calc R U . . .
H00I H 1.626499 1.410849 0.347055 0.041 Uiso 1 1 calc R U . . .
N00S N 2.1939(3) 1.8656(2) 0.33757(10) 0.0341(4) Uani 1 1 d . . . . .
H00J H 2.318377 1.908338 0.347581 0.041 Uiso 1 1 calc R U . . .
H00K H 2.173997 1.816415 0.365248 0.041 Uiso 1 1 calc R U . . .
H00L H 2.124978 1.913692 0.346739 0.041 Uiso 1 1 calc R U . . .
C00T C 2.1046(3) 0.5184(2) -0.41857(12) 0.0275(4) Uani 1 1 d . . . . .
C00U C 2.6078(3) 1.0178(2) -0.41972(12) 0.0280(4) Uani 1 1 d . . . . .
C00V C 3.2559(3) 2.1977(2) 0.41462(12) 0.0287(4) Uani 1 1 d . . . . .
C00W C 1.5878(3) 0.4183(2) -0.39067(12) 0.0307(5) Uani 1 1 d . . . . .
C00X C 1.8857(3) 0.4835(2) -0.44014(11) 0.0259(4) Uani 1 1 d . . . . .
H00X H 1.854797 0.554777 -0.442941 0.031 Uiso 1 1 calc R U . . .
N00Y N 1.4853(4) 1.1113(2) 0.03940(12) 0.0446(5) Uani 1 1 d . . . . .
C00Z C 2.0910(3) 0.9179(2) -0.39228(12) 0.0304(4) Uani 1 1 d . . . . .
C010 C 1.7644(3) 1.6952(2) 0.41428(12) 0.0298(5) Uani 1 1 d . . . . .
N011 N 1.3654(4) 0.4593(2) -0.04458(13) 0.0468(6) Uani 1 1 d . . . . .
N012 N 1.9052(4) 1.5027(2) 0.02259(12) 0.0465(6) Uani 1 1 d . . . . .
C013 C 1.4265(3) 1.56747(19) 0.40881(11) 0.0260(4) Uani 1 1 d . . . . .
H013 H 1.465566 1.535637 0.448050 0.031 Uiso 1 1 calc R U . . .
N014 N 1.9677(4) 1.6129(2) 0.03852(12) 0.0446(6) Uani 1 1 d . . . . .
C015 C 2.7062(3) 2.0643(2) 0.40472(12) 0.0283(4) Uani 1 1 d . . . . .
N016 N 1.8553(4) 0.9581(2) -0.04550(13) 0.0465(6) Uani 1 1 d . . . . .
N017 N 1.3912(4) 1.0034(2) 0.02296(12) 0.0457(6) Uani 1 1 d . . . . .
C018 C 2.3886(3) 0.9830(2) -0.44143(11) 0.0265(4) Uani 1 1 d . . . . .
H018 H 2.357575 1.054031 -0.444778 0.032 Uiso 1 1 calc R U . . .
C019 C 1.2161(3) 1.5633(2) 0.40659(12) 0.0278(4) Uani 1 1 d . . . . .
C01A C 2.1355(3) 1.7969(2) 0.26056(12) 0.0307(5) Uani 1 1 d . . . . .
N01B N 1.9461(4) 1.0669(2) -0.02406(13) 0.0471(6) Uani 1 1 d . . . . .
C01C C 2.9170(3) 2.06889(19) 0.40820(11) 0.0266(4) Uani 1 1 d . . . . .
H01C H 2.955048 2.037989 0.448052 0.032 Uiso 1 1 calc R U . . .
C01D C 2.3082(3) 0.9444(2) -0.37856(12) 0.0276(4) Uani 1 1 d . . . . .
H01D H 2.368009 1.008724 -0.333198 0.033 Uiso 1 1 calc R U . . .
C01E C 1.6435(3) 1.2955(2) 0.26145(12) 0.0304(5) Uani 1 1 d . . . . .
N01F N 1.4282(4) 0.5698(2) -0.02339(13) 0.0483(6) Uani 1 1 d . . . . .
C01G C 1.5619(3) 1.6927(2) 0.42308(12) 0.0279(4) Uani 1 1 d . . . . .
H01G H 1.568935 1.737345 0.473268 0.034 Uiso 1 1 calc R U . . .
C01H C 1.8052(3) 0.4439(2) -0.37767(12) 0.0274(4) Uani 1 1 d . . . . .
H01H H 1.866307 0.507319 -0.331954 0.033 Uiso 1 1 calc R U . . .
C01I C 1.7056(3) 0.8033(2) -0.27138(13) 0.0329(5) Uani 1 1 d . . . . .
C01J C 1.2034(3) 0.3041(2) -0.27037(13) 0.0331(5) Uani 1 1 d . . . . .
C01K C 3.0523(3) 2.1940(2) 0.42199(11) 0.0275(4) Uani 1 1 d . . . . .
H01K H 3.057316 2.239579 0.471722 0.033 Uiso 1 1 calc R U . . .
C01L C 1.6381(5) 1.2886(3) 0.13670(14) 0.0464(6) Uani 1 1 d . . . . .
H01L H 1.671055 1.326384 0.101349 0.056 Uiso 1 1 calc R U . . .
C01M C 2.1242(5) 1.8561(2) 0.20862(14) 0.0442(6) Uani 1 1 d . . . . .
H01M H 2.153188 1.938004 0.222475 0.053 Uiso 1 1 calc R U . . .
C01N C 1.1761(5) 0.7635(3) -0.14829(17) 0.0569(8) Uani 1 1 d . . . . .
H01N H 1.102226 0.683557 -0.162375 0.068 Uiso 1 1 calc R U . . .
C01O C 1.6921(4) 1.3531(2) 0.20979(14) 0.0426(6) Uani 1 1 d . . . . .
H01O H 1.760003 1.434014 0.223753 0.051 Uiso 1 1 calc R U . . .
C01P C 1.6520(4) 0.7361(2) -0.22461(15) 0.0432(6) Uani 1 1 d . . . . .
H01P H 1.581180 0.655790 -0.243031 0.052 Uiso 1 1 calc R U . . .
C01Q C 1.5421(4) 1.1751(2) 0.24160(13) 0.0392(6) Uani 1 1 d . . . . .
H01Q H 1.511179 1.137470 0.277148 0.047 Uiso 1 1 calc R U . . .
C01R C 1.4871(4) 1.1114(2) 0.16864(14) 0.0418(6) Uani 1 1 d . . . . .
H01R H 1.418124 1.030638 0.154709 0.050 Uiso 1 1 calc R U . . .
C01S C 2.0945(4) 1.6756(2) 0.24097(13) 0.0399(6) Uani 1 1 d . . . . .
H01S H 2.104441 1.637184 0.276716 0.048 Uiso 1 1 calc R U . . .
C01T C 2.0691(5) 1.7921(3) 0.13554(14) 0.0468(7) Uani 1 1 d . . . . .
H01T H 2.062074 1.831144 0.099973 0.056 Uiso 1 1 calc R U . . .
C01U C 1.2529(5) 0.4262(2) -0.24447(15) 0.0439(6) Uani 1 1 d . . . . .
H01U H 1.249237 0.471462 -0.276713 0.053 Uiso 1 1 calc R U . . .
C01V C 2.0382(4) 1.6110(2) 0.16780(14) 0.0422(6) Uani 1 1 d . . . . .
H01V H 2.009935 1.529113 0.154025 0.051 Uiso 1 1 calc R U . . .
C01W C 1.4809(4) 0.6209(3) 0.05343(15) 0.0452(6) Uani 1 1 d . . . . .
C01X C 1.8103(4) 0.9090(3) -0.12309(15) 0.0412(6) Uani 1 1 d . . . . .
C01Y C 1.3118(4) 0.4106(3) -0.12214(15) 0.0416(6) Uani 1 1 d . . . . .
C01Z C 1.2062(5) 0.2349(2) -0.22383(15) 0.0444(6) Uani 1 1 d . . . . .
H01Z H 1.172139 0.153023 -0.242204 0.053 Uiso 1 1 calc R U . . .
C020 C 2.0247(4) 1.6706(2) 0.11537(13) 0.0368(5) Uani 1 1 d . . . . .
C021 C 1.4872(5) 0.5558(3) 0.10310(16) 0.0531(7) Uani 1 1 d . . . . .
H021 H 1.458421 0.474049 0.086915 0.064 Uiso 1 1 calc R U . . .
C022 C 1.8642(5) 0.9764(3) -0.17094(16) 0.0471(6) Uani 1 1 d . . . . .
H022 H 1.936013 1.056654 -0.152720 0.057 Uiso 1 1 calc R U . . .
C023 C 1.9905(4) 1.1186(3) 0.05278(15) 0.0448(6) Uani 1 1 d . . . . .
C024 C 1.9305(5) 1.0572(3) 0.10241(16) 0.0504(7) Uani 1 1 d . . . . .
H024 H 1.858128 0.976974 0.086063 0.061 Uiso 1 1 calc R U . . .
C025 C 1.7454(6) 1.2611(3) -0.14866(18) 0.0656(9) Uani 1 1 d . . . . .
H025 H 1.716460 1.179187 -0.162646 0.079 Uiso 1 1 calc R U . . .
C026 C 1.8102(4) 0.9231(2) -0.24546(15) 0.0426(6) Uani 1 1 d . . . . .
H026 H 1.843828 0.967264 -0.277762 0.051 Uiso 1 1 calc R U . . .
C027 C 1.3397(4) 0.9461(3) -0.05407(14) 0.0423(6) Uani 1 1 d . . . . .
C028 C 1.2291(5) 0.8188(3) -0.20047(16) 0.0562(9) Uani 1 1 d . . . . .
H028 H 1.192828 0.776180 -0.249619 0.067 Uiso 1 1 calc R U . . .
C029 C 2.0987(5) 1.2379(3) 0.07666(16) 0.0532(7) Uani 1 1 d . . . . .
H029 H 2.138460 1.278675 0.043357 0.064 Uiso 1 1 calc R U . . .
C02A C 1.5361(4) 1.1691(2) 0.11609(13) 0.0377(6) Uani 1 1 d . . . . .
C02B C 1.8461(4) 1.4457(3) -0.05424(14) 0.0444(6) Uani 1 1 d . . . . .
C02C C 1.2326(5) 0.8264(3) -0.07468(16) 0.0531(7) Uani 1 1 d . . . . .
H02C H 1.198627 0.788508 -0.039506 0.064 Uiso 1 1 calc R U . . .
C02D C 1.3078(5) 0.4798(3) -0.17013(16) 0.0492(7) Uani 1 1 d . . . . .
H02D H 1.341962 0.561770 -0.151956 0.059 Uiso 1 1 calc R U . . .
C02E C 1.5269(6) 0.7425(3) 0.07743(18) 0.0594(8) Uani 1 1 d . . . . .
H02E H 1.524671 0.785921 0.044045 0.071 Uiso 1 1 calc R U . . .
C02F C 1.7317(5) 1.3184(4) -0.20080(16) 0.0612(10) Uani 1 1 d . . . . .
H02F H 1.694976 1.276029 -0.250001 0.073 Uiso 1 1 calc R U . . .
C02G C 1.7728(6) 1.4399(4) -0.17960(17) 0.0672(10) Uani 1 1 d . . . . .
H02G H 1.761536 1.479214 -0.214752 0.081 Uiso 1 1 calc R U . . .
C02H C 1.9788(5) 1.1159(3) 0.17565(16) 0.0545(7) Uani 1 1 d . . . . .
H02H H 1.937675 1.075366 0.208929 0.065 Uiso 1 1 calc R U . . .
C02I C 2.0882(5) 1.2348(4) 0.20018(17) 0.0563(8) Uani 1 1 d . . . . .
H02I H 2.122327 1.273846 0.249911 0.068 Uiso 1 1 calc R U . . .
C02J C 1.3362(6) 0.9379(4) -0.17940(16) 0.0619(9) Uani 1 1 d . . . . .
H02J H 1.371966 0.975270 -0.214647 0.074 Uiso 1 1 calc R U . . .
C02K C 1.5807(5) 0.7348(4) 0.20099(17) 0.0592(9) Uani 1 1 d . . . . .
H02K H 1.613688 0.773129 0.250798 0.071 Uiso 1 1 calc R U . . .
C02L C 1.2608(5) 0.2893(3) -0.14879(15) 0.0493(7) Uani 1 1 d . . . . .
H02L H 1.262828 0.243556 -0.116728 0.059 Uiso 1 1 calc R U . . .
C02M C 1.8022(6) 1.3236(3) -0.07501(17) 0.0591(8) Uani 1 1 d . . . . .
H02M H 1.810563 1.283829 -0.039916 0.071 Uiso 1 1 calc R U . . .
C02N C 1.7050(5) 0.7896(3) -0.14975(16) 0.0487(7) Uani 1 1 d . . . . .
H02N H 1.669731 0.745259 -0.117719 0.058 Uiso 1 1 calc R U . . .
C02O C 1.8303(5) 1.5030(3) -0.10710(16) 0.0559(8) Uani 1 1 d . . . . .
H02O H 1.858840 1.584871 -0.093515 0.067 Uiso 1 1 calc R U . . .
C02P C 1.5366(6) 0.6143(3) 0.17666(17) 0.0622(9) Uani 1 1 d . . . . .
H02P H 1.540072 0.571348 0.210260 0.075 Uiso 1 1 calc R U . . .
C02Q C 1.3910(5) 1.0023(3) -0.10661(16) 0.0538(8) Uani 1 1 d . . . . .
H02Q H 1.461815 1.082712 -0.092922 0.065 Uiso 1 1 calc R U . . .
C02R C 2.1470(5) 1.2959(3) 0.15070(17) 0.0585(8) Uani 1 1 d . . . . .
H02R H 2.219252 1.376181 0.167242 0.070 Uiso 1 1 calc R U . . .
C02S C 1.5762(6) 0.7992(3) 0.15153(19) 0.0650(9) Uani 1 1 d . . . . .
H02S H 1.606486 0.881050 0.168080 0.078 Uiso 1 1 calc R U . . .
H004 H 2.830(10) 1.971(6) 0.319(3) 0.10(2) Uiso 1 1 d . . . . .
H002 H 1.338(11) 1.473(7) 0.321(4) 0.12(3) Uiso 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
O001 H001 0.8200 . ?
O001 C00U 1.302(3) . ?
O002 C013 1.426(3) . ?
O002 H002 0.76(7) . ?
O003 C00T 1.214(3) . ?
O004 C01C 1.425(3) . ?
O004 H004 0.78(7) . ?
O005 H005 0.8200 . ?
O005 C00X 1.396(3) . ?
O006 H006 0.8200 . ?
O006 C00T 1.303(3) . ?
O007 H007 0.8200 . ?
O007 C00V 1.303(3) . ?
O008 H008 0.8200 . ?
O008 C010 1.300(3) . ?
O009 H009 0.8200 . ?
O009 C018 1.398(3) . ?
O00A H00O 0.8200 . ?
O00A C01H 1.412(3) . ?
O00B C00U 1.214(3) . ?
O00C C015 1.247(3) . ?
O00D C019 1.247(3) . ?
O00E C019 1.257(3) . ?
O00F H00M 0.8200 . ?
O00F C01D 1.412(3) . ?
O00G C00W 1.255(3) . ?
O00H C00W 1.243(3) . ?
O00I C00Z 1.244(3) . ?
O00J C00Z 1.260(3) . ?
O00K C015 1.259(3) . ?
O00L H00N 0.8200 . ?
O00L C01G 1.408(3) . ?
O00M H00P 0.8200 . ?
O00M C01K 1.409(3) . ?
O00N C00V 1.200(3) . ?
N00O H00A 0.8900 . ?
N00O H00B 0.8900 . ?
N00O H00C 0.8900 . ?
N00O C01J 1.463(3) . ?
N00P H00D 0.8900 . ?
N00P H00E 0.8900 . ?
N00P H00F 0.8900 . ?
N00P C01I 1.464(3) . ?
O00Q C010 1.196(3) . ?
N00R H00G 0.8900 . ?
N00R H00H 0.8900 . ?
N00R H00I 0.8900 . ?
N00R C01E 1.463(3) . ?
N00S H00J 0.8900 . ?
N00S H00K 0.8900 . ?
N00S H00L 0.8900 . ?
N00S C01A 1.463(3) . ?
C00T C00X 1.529(3) . ?
C00U C018 1.531(3) . ?
C00V C01K 1.523(3) . ?
C00W C01H 1.527(3) . ?
C00X H00X 0.9800 . ?
C00X C01H 1.527(3) . ?
N00Y N017 1.249(4) . ?
N00Y C02A 1.429(3) . ?
C00Z C01D 1.523(3) . ?
C010 C01G 1.525(3) . ?
N011 N01F 1.246(4) . ?
N011 C01Y 1.429(4) . ?
N012 N014 1.244(4) . ?
N012 C02B 1.431(3) . ?
C013 H013 0.9800 . ?
C013 C019 1.542(3) . ?
C013 C01G 1.513(3) . ?
N014 C020 1.432(3) . ?
C015 C01C 1.541(3) . ?
N016 N01B 1.249(4) . ?
N016 C01X 1.430(4) . ?
N017 C027 1.434(3) . ?
C018 H018 0.9800 . ?
C018 C01D 1.529(3) . ?
C01A C01M 1.378(4) . ?
C01A C01S 1.379(4) . ?
N01B C023 1.421(4) . ?
C01C H01C 0.9800 . ?
C01C C01K 1.513(3) . ?
C01D H01D 0.9800 . ?
C01E C01O 1.378(4) . ?
C01E C01Q 1.385(4) . ?
N01F C01W 1.419(4) . ?
C01G H01G 0.9800 . ?
C01H H01H 0.9800 . ?
C01I C01P 1.380(4) . ?
C01I C026 1.384(4) . ?
C01J C01U 1.386(4) . ?
C01J C01Z 1.377(4) . ?
C01K H01K 0.9800 . ?
C01L H01L 0.9300 . ?
C01L C01O 1.386(3) . ?
C01L C02A 1.377(4) . ?
C01M H01M 0.9300 . ?
C01M C01T 1.385(3) . ?
C01N H01N 0.9300 . ?
C01N C028 1.377(5) . ?
C01N C02C 1.390(4) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C02N 1.389(4) . ?
C01Q H01Q 0.9300 . ?
C01Q C01R 1.382(3) . ?
C01R H01R 0.9300 . ?
C01R C02A 1.395(4) . ?
C01S H01S 0.9300 . ?
C01S C01V 1.388(3) . ?
C01T H01T 0.9300 . ?
C01T C020 1.379(4) . ?
C01U H01U 0.9300 . ?
C01U C02D 1.381(4) . ?
C01V H01V 0.9300 . ?
C01V C020 1.392(4) . ?
C01W C021 1.390(5) . ?
C01W C02E 1.380(5) . ?
C01X C022 1.400(4) . ?
C01X C02N 1.381(4) . ?
C01Y C02D 1.401(4) . ?
C01Y C02L 1.377(4) . ?
C01Z H01Z 0.9300 . ?
C01Z C02L 1.394(4) . ?
C021 H021 0.9300 . ?
C021 C02P 1.378(4) . ?
C022 H022 0.9300 . ?
C022 C026 1.383(4) . ?
C023 C024 1.392(5) . ?
C023 C029 1.383(5) . ?
C024 H024 0.9300 . ?
C024 C02H 1.373(4) . ?
C025 H025 0.9300 . ?
C025 C02F 1.367(6) . ?
C025 C02M 1.390(4) . ?
C026 H026 0.9300 . ?
C027 C02C 1.386(5) . ?
C027 C02Q 1.387(5) . ?
C028 H028 0.9300 . ?
C028 C02J 1.380(6) . ?
C029 H029 0.9300 . ?
C029 C02R 1.385(4) . ?
C02B C02M 1.386(5) . ?
C02B C02O 1.381(5) . ?
C02C H02C 0.9300 . ?
C02D H02D 0.9300 . ?
C02E H02E 0.9300 . ?
C02E C02S 1.383(4) . ?
C02F H02F 0.9300 . ?
C02F C02G 1.381(6) . ?
C02G H02G 0.9300 . ?
C02G C02O 1.373(4) . ?
C02H H02H 0.9300 . ?
C02H C02I 1.383(5) . ?
C02I H02I 0.9300 . ?
C02I C02R 1.385(6) . ?
C02J H02J 0.9300 . ?
C02J C02Q 1.381(4) . ?
C02K H02K 0.9300 . ?
C02K C02P 1.369(5) . ?
C02K C02S 1.379(6) . ?
C02L H02L 0.9300 . ?
C02M H02M 0.9300 . ?
C02N H02N 0.9300 . ?
C02O H02O 0.9300 . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02S H02S 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
C00U O001 H001 109.5 . . ?
C013 O002 H002 100(5) . . ?
C01C O004 H004 103(4) . . ?
C00X O005 H005 109.5 . . ?
C00T O006 H006 109.5 . . ?
C00V O007 H007 109.5 . . ?
C010 O008 H008 109.5 . . ?
C018 O009 H009 109.5 . . ?
C01H O00A H00O 109.5 . . ?
C01D O00F H00M 109.5 . . ?
C01G O00L H00N 109.5 . . ?
C01K O00M H00P 109.5 . . ?
H00A N00O H00B 109.5 . . ?
H00A N00O H00C 109.5 . . ?
H00B N00O H00C 109.5 . . ?
C01J N00O H00A 109.5 . . ?
C01J N00O H00B 109.5 . . ?
C01J N00O H00C 109.5 . . ?
H00D N00P H00E 109.5 . . ?
H00D N00P H00F 109.5 . . ?
H00E N00P H00F 109.5 . . ?
C01I N00P H00D 109.5 . . ?
C01I N00P H00E 109.5 . . ?
C01I N00P H00F 109.5 . . ?
H00G N00R H00H 109.5 . . ?
H00G N00R H00I 109.5 . . ?
H00H N00R H00I 109.5 . . ?
C01E N00R H00G 109.5 . . ?
C01E N00R H00H 109.5 . . ?
C01E N00R H00I 109.5 . . ?
H00J N00S H00K 109.5 . . ?
H00J N00S H00L 109.5 . . ?
H00K N00S H00L 109.5 . . ?
C01A N00S H00J 109.5 . . ?
C01A N00S H00K 109.5 . . ?
C01A N00S H00L 109.5 . . ?
O003 C00T O006 124.4(2) . . ?
O003 C00T C00X 120.84(19) . . ?
O006 C00T C00X 114.60(19) . . ?
O001 C00U C018 114.64(19) . . ?
O00B C00U O001 124.5(2) . . ?
O00B C00U C018 120.7(2) . . ?
O007 C00V C01K 113.22(19) . . ?
O00N C00V O007 125.4(2) . . ?
O00N C00V C01K 121.4(2) . . ?
O00G C00W C01H 116.4(2) . . ?
O00H C00W O00G 126.3(2) . . ?
O00H C00W C01H 117.3(2) . . ?
O005 C00X C00T 114.73(17) . . ?
O005 C00X H00X 107.9 . . ?
O005 C00X C01H 111.64(18) . . ?
C00T C00X H00X 107.9 . . ?
C01H C00X C00T 106.47(16) . . ?
C01H C00X H00X 107.9 . . ?
N017 N00Y C02A 114.0(2) . . ?
O00I C00Z O00J 126.2(2) . . ?
O00I C00Z C01D 117.7(2) . . ?
O00J C00Z C01D 116.1(2) . . ?
O008 C010 C01G 112.97(19) . . ?
O00Q C010 O008 125.4(2) . . ?
O00Q C010 C01G 121.6(2) . . ?
N01F N011 C01Y 114.1(2) . . ?
N014 N012 C02B 113.7(3) . . ?
O002 C013 H013 108.6 . . ?
O002 C013 C019 109.94(18) . . ?
O002 C013 C01G 109.06(18) . . ?
C019 C013 H013 108.6 . . ?
C01G C013 H013 108.6 . . ?
C01G C013 C019 111.87(17) . . ?
N012 N014 C020 113.9(2) . . ?
O00C C015 O00K 126.6(2) . . ?
O00C C015 C01C 115.9(2) . . ?
O00K C015 C01C 117.53(19) . . ?
N01B N016 C01X 114.1(2) . . ?
N00Y N017 C027 113.7(3) . . ?
O009 C018 C00U 114.42(18) . . ?
O009 C018 H018 108.0 . . ?
O009 C018 C01D 111.74(18) . . ?
C00U C018 H018 108.0 . . ?
C01D C018 C00U 106.34(17) . . ?
C01D C018 H018 108.0 . . ?
O00D C019 O00E 126.6(2) . . ?
O00D C019 C013 115.8(2) . . ?
O00E C019 C013 117.63(19) . . ?
C01M C01A N00S 118.6(2) . . ?
C01M C01A C01S 121.2(2) . . ?
C01S C01A N00S 120.2(2) . . ?
N016 N01B C023 115.4(3) . . ?
O004 C01C C015 109.90(18) . . ?
O004 C01C H01C 108.6 . . ?
O004 C01C C01K 109.03(18) . . ?
C015 C01C H01C 108.6 . . ?
C01K C01C C015 111.96(17) . . ?
C01K C01C H01C 108.6 . . ?
O00F C01D C00Z 110.08(19) . . ?
O00F C01D C018 109.65(18) . . ?
O00F C01D H01D 109.0 . . ?
C00Z C01D C018 110.20(17) . . ?
C00Z C01D H01D 109.0 . . ?
C018 C01D H01D 109.0 . . ?
C01O C01E N00R 118.8(2) . . ?
C01O C01E C01Q 121.3(2) . . ?
C01Q C01E N00R 119.9(2) . . ?
N011 N01F C01W 115.5(3) . . ?
O00L C01G C010 110.92(19) . . ?
O00L C01G C013 108.50(17) . . ?
O00L C01G H01G 108.5 . . ?
C010 C01G H01G 108.5 . . ?
C013 C01G C010 111.87(18) . . ?
C013 C01G H01G 108.5 . . ?
O00A C01H C00W 110.09(19) . . ?
O00A C01H C00X 109.15(18) . . ?
O00A C01H H01H 109.0 . . ?
C00W C01H H01H 109.0 . . ?
C00X C01H C00W 110.52(17) . . ?
C00X C01H H01H 109.0 . . ?
C01P C01I N00P 120.4(2) . . ?
C01P C01I C026 121.5(2) . . ?
C026 C01I N00P 118.1(2) . . ?
C01U C01J N00O 118.0(2) . . ?
C01Z C01J N00O 120.4(2) . . ?
C01Z C01J C01U 121.6(2) . . ?
O00M C01K C00V 110.60(19) . . ?
O00M C01K C01C 108.36(17) . . ?
O00M C01K H01K 108.5 . . ?
C00V C01K H01K 108.5 . . ?
C01C C01K C00V 112.38(18) . . ?
C01C C01K H01K 108.5 . . ?
C01O C01L H01L 119.8 . . ?
C02A C01L H01L 119.8 . . ?
C02A C01L C01O 120.4(2) . . ?
C01A C01M H01M 120.4 . . ?
C01A C01M C01T 119.1(2) . . ?
C01T C01M H01M 120.4 . . ?
C028 C01N H01N 119.8 . . ?
C028 C01N C02C 120.4(3) . . ?
C02C C01N H01N 119.8 . . ?
C01E C01O C01L 119.0(2) . . ?
C01E C01O H01O 120.5 . . ?
C01L C01O H01O 120.5 . . ?
C01I C01P H01P 120.3 . . ?
C01I C01P C02N 119.4(3) . . ?
C02N C01P H01P 120.3 . . ?
C01E C01Q H01Q 120.2 . . ?
C01R C01Q C01E 119.6(2) . . ?
C01R C01Q H01Q 120.2 . . ?
C01Q C01R H01R 120.3 . . ?
C01Q C01R C02A 119.4(2) . . ?
C02A C01R H01R 120.3 . . ?
C01A C01S H01S 120.1 . . ?
C01A C01S C01V 119.9(2) . . ?
C01V C01S H01S 120.1 . . ?
C01M C01T H01T 119.9 . . ?
C020 C01T C01M 120.2(2) . . ?
C020 C01T H01T 119.9 . . ?
C01J C01U H01U 120.4 . . ?
C02D C01U C01J 119.1(3) . . ?
C02D C01U H01U 120.4 . . ?
C01S C01V H01V 120.5 . . ?
C01S C01V C020 118.9(2) . . ?
C020 C01V H01V 120.5 . . ?
C021 C01W N01F 123.8(3) . . ?
C02E C01W N01F 115.7(3) . . ?
C02E C01W C021 120.5(3) . . ?
C022 C01X N016 123.1(3) . . ?
C02N C01X N016 116.4(3) . . ?
C02N C01X C022 120.5(3) . . ?
C02D C01Y N011 123.2(3) . . ?
C02L C01Y N011 116.5(2) . . ?
C02L C01Y C02D 120.3(3) . . ?
C01J C01Z H01Z 120.4 . . ?
C01J C01Z C02L 119.1(3) . . ?
C02L C01Z H01Z 120.4 . . ?
C01T C020 N014 115.6(2) . . ?
C01T C020 C01V 120.7(2) . . ?
C01V C020 N014 123.7(3) . . ?
C01W C021 H021 120.5 . . ?
C02P C021 C01W 119.0(3) . . ?
C02P C021 H021 120.5 . . ?
C01X C022 H022 120.2 . . ?
C026 C022 C01X 119.6(3) . . ?
C026 C022 H022 120.2 . . ?
C024 C023 N01B 124.1(3) . . ?
C029 C023 N01B 115.4(3) . . ?
C029 C023 C024 120.6(3) . . ?
C023 C024 H024 120.2 . . ?
C02H C024 C023 119.6(3) . . ?
C02H C024 H024 120.2 . . ?
C02F C025 H025 119.6 . . ?
C02F C025 C02M 120.9(3) . . ?
C02M C025 H025 119.6 . . ?
C01I C026 H026 120.4 . . ?
C022 C026 C01I 119.2(2) . . ?
C022 C026 H026 120.4 . . ?
C02C C027 N017 115.5(3) . . ?
C02Q C027 N017 124.4(3) . . ?
C02Q C027 C02C 120.1(3) . . ?
C01N C028 H028 120.2 . . ?
C01N C028 C02J 119.6(3) . . ?
C02J C028 H028 120.2 . . ?
C023 C029 H029 120.4 . . ?
C02R C029 C023 119.3(3) . . ?
C02R C029 H029 120.4 . . ?
C01L C02A N00Y 116.0(2) . . ?
C01L C02A C01R 120.3(2) . . ?
C01R C02A N00Y 123.7(3) . . ?
C02M C02B N012 115.6(3) . . ?
C02O C02B N012 125.0(3) . . ?
C02O C02B C02M 119.4(3) . . ?
C01N C02C H02C 120.2 . . ?
C027 C02C C01N 119.6(3) . . ?
C027 C02C H02C 120.2 . . ?
C01U C02D C01Y 119.9(3) . . ?
C01U C02D H02D 120.1 . . ?
C01Y C02D H02D 120.1 . . ?
C01W C02E H02E 120.3 . . ?
C01W C02E C02S 119.4(3) . . ?
C02S C02E H02E 120.3 . . ?
C025 C02F H02F 120.4 . . ?
C025 C02F C02G 119.3(3) . . ?
C02G C02F H02F 120.4 . . ?
C02F C02G H02G 119.7 . . ?
C02O C02G C02F 120.6(3) . . ?
C02O C02G H02G 119.7 . . ?
C024 C02H H02H 119.8 . . ?
C024 C02H C02I 120.4(3) . . ?
C02I C02H H02H 119.8 . . ?
C02H C02I H02I 120.0 . . ?
C02H C02I C02R 120.0(3) . . ?
C02R C02I H02I 120.0 . . ?
C028 C02J H02J 119.6 . . ?
C02Q C02J C028 120.8(3) . . ?
C02Q C02J H02J 119.6 . . ?
C02P C02K H02K 120.0 . . ?
C02P C02K C02S 119.9(3) . . ?
C02S C02K H02K 120.0 . . ?
C01Y C02L C01Z 120.0(3) . . ?
C01Y C02L H02L 120.0 . . ?
C01Z C02L H02L 120.0 . . ?
C025 C02M H02M 120.2 . . ?
C02B C02M C025 119.5(3) . . ?
C02B C02M H02M 120.2 . . ?
C01P C02N H02N 120.1 . . ?
C01X C02N C01P 119.8(3) . . ?
C01X C02N H02N 120.1 . . ?
C02B C02O H02O 119.8 . . ?
C02G C02O C02B 120.4(3) . . ?
C02G C02O H02O 119.8 . . ?
C021 C02P H02P 119.5 . . ?
C02K C02P C021 120.9(3) . . ?
C02K C02P H02P 119.5 . . ?
C027 C02Q H02Q 120.2 . . ?
C02J C02Q C027 119.5(3) . . ?
C02J C02Q H02Q 120.2 . . ?
C029 C02R C02I 120.2(3) . . ?
C029 C02R H02R 119.9 . . ?
C02I C02R H02R 119.9 . . ?
C02E C02S C02K 120.2(3) . . ?
C02E C02S H02S 119.9 . . ?
C02K C02S H02S 119.9 . . ?

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
O001 C00U C018 O009 -19.2(3) . . . . ?
O001 C00U C018 C01D 104.6(2) . . . . ?
O002 C013 C019 O00D 15.4(3) . . . . ?
O002 C013 C019 O00E -165.1(2) . . . . ?
O002 C013 C01G O00L 72.9(2) . . . . ?
O002 C013 C01G C010 -49.8(2) . . . . ?
O003 C00T C00X O005 163.9(2) . . . . ?
O003 C00T C00X C01H -72.1(3) . . . . ?
O004 C01C C01K O00M 72.6(2) . . . . ?
O004 C01C C01K C00V -49.9(2) . . . . ?
O005 C00X C01H O00A 61.7(2) . . . . ?
O005 C00X C01H C00W -59.5(2) . . . . ?
O006 C00T C00X O005 -20.3(3) . . . . ?
O006 C00T C00X C01H 103.7(2) . . . . ?
O007 C00V C01K O00M -164.8(2) . . . . ?
O007 C00V C01K C01C -43.5(3) . . . . ?
O008 C010 C01G O00L -167.2(2) . . . . ?
O008 C010 C01G C013 -45.9(3) . . . . ?
O009 C018 C01D O00F 62.0(2) . . . . ?
O009 C018 C01D C00Z -59.3(2) . . . . ?
O00B C00U C018 O009 164.6(2) . . . . ?
O00B C00U C018 C01D -71.5(3) . . . . ?
O00C C015 C01C O004 15.6(3) . . . . ?
O00C C015 C01C C01K 137.0(2) . . . . ?
O00G C00W C01H O00A -179.5(2) . . . . ?
O00G C00W C01H C00X -58.8(3) . . . . ?
O00H C00W C01H O00A 0.8(3) . . . . ?
O00H C00W C01H C00X 121.4(2) . . . . ?
O00I C00Z C01D O00F -0.5(3) . . . . ?
O00I C00Z C01D C018 120.6(2) . . . . ?
O00J C00Z C01D O00F 178.8(2) . . . . ?
O00J C00Z C01D C018 -60.1(3) . . . . ?
O00K C015 C01C O004 -165.7(2) . . . . ?
O00K C015 C01C C01K -44.3(3) . . . . ?
O00N C00V C01K O00M 16.9(3) . . . . ?
O00N C00V C01K C01C 138.2(3) . . . . ?
N00O C01J C01U C02D -179.6(2) . . . . ?
N00O C01J C01Z C02L 179.9(2) . . . . ?
N00P C01I C01P C02N -179.0(2) . . . . ?
N00P C01I C026 C022 179.4(2) . . . . ?
O00Q C010 C01G O00L 14.6(3) . . . . ?
O00Q C010 C01G C013 135.9(3) . . . . ?
N00R C01E C01O C01L -179.0(2) . . . . ?
N00R C01E C01Q C01R 178.5(2) . . . . ?
N00S C01A C01M C01T 180.0(2) . . . . ?
N00S C01A C01S C01V 179.7(2) . . . . ?
C00T C00X C01H O00A -64.2(2) . . . . ?
C00T C00X C01H C00W 174.58(18) . . . . ?
C00U C018 C01D O00F -63.5(2) . . . . ?
C00U C018 C01D C00Z 175.17(18) . . . . ?
N00Y N017 C027 C02C -179.1(3) . . . . ?
N00Y N017 C027 C02Q 1.3(4) . . . . ?
N011 N01F C01W C021 7.9(5) . . . . ?
N011 N01F C01W C02E -172.0(3) . . . . ?
N011 C01Y C02D C01U -179.5(3) . . . . ?
N011 C01Y C02L C01Z 179.8(3) . . . . ?
N012 N014 C020 C01T -171.3(3) . . . . ?
N012 N014 C020 C01V 9.5(4) . . . . ?
N012 C02B C02M C025 -179.3(3) . . . . ?
N012 C02B C02O C02G 179.7(3) . . . . ?
N014 N012 C02B C02M 170.9(3) . . . . ?
N014 N012 C02B C02O -9.2(5) . . . . ?
C015 C01C C01K O00M -49.2(2) . . . . ?
C015 C01C C01K C00V -171.71(17) . . . . ?
N016 N01B C023 C024 -3.6(5) . . . . ?
N016 N01B C023 C029 177.2(3) . . . . ?
N016 C01X C022 C026 -178.1(3) . . . . ?
N016 C01X C02N C01P 178.6(3) . . . . ?
N017 N00Y C02A C01L -179.3(3) . . . . ?
N017 N00Y C02A C01R 0.4(4) . . . . ?
N017 C027 C02C C01N -180.0(3) . . . . ?
N017 C027 C02Q C02J 178.9(3) . . . . ?
C019 C013 C01G O00L -49.0(2) . . . . ?
C019 C013 C01G C010 -171.65(17) . . . . ?
C01A C01M C01T C020 0.6(4) . . . . ?
C01A C01S C01V C020 0.1(4) . . . . ?
N01B N016 C01X C022 0.5(4) . . . . ?
N01B N016 C01X C02N -178.2(3) . . . . ?
N01B C023 C024 C02H -179.0(3) . . . . ?
N01B C023 C029 C02R 179.3(3) . . . . ?
C01E C01Q C01R C02A 0.5(4) . . . . ?
N01F N011 C01Y C02D -7.3(4) . . . . ?
N01F N011 C01Y C02L 173.3(3) . . . . ?
N01F C01W C021 C02P -178.7(3) . . . . ?
N01F C01W C02E C02S 178.8(3) . . . . ?
C01G C013 C019 O00D 136.7(2) . . . . ?
C01G C013 C019 O00E -43.7(3) . . . . ?
C01I C01P C02N C01X 0.0(4) . . . . ?
C01J C01U C02D C01Y -0.3(5) . . . . ?
C01J C01Z C02L C01Y -0.3(4) . . . . ?
C01M C01A C01S C01V -0.8(4) . . . . ?
C01M C01T C020 N014 179.4(3) . . . . ?
C01M C01T C020 C01V -1.3(5) . . . . ?
C01N C028 C02J C02Q 0.0(6) . . . . ?
C01O C01E C01Q C01R -0.4(4) . . . . ?
C01O C01L C02A N00Y 179.2(3) . . . . ?
C01O C01L C02A C01R -0.5(5) . . . . ?
C01P C01I C026 C022 0.7(4) . . . . ?
C01Q C01E C01O C01L -0.1(4) . . . . ?
C01Q C01R C02A N00Y -179.7(3) . . . . ?
C01Q C01R C02A C01L -0.1(4) . . . . ?
C01S C01A C01M C01T 0.5(4) . . . . ?
C01S C01V C020 N014 -179.8(3) . . . . ?
C01S C01V C020 C01T 0.9(4) . . . . ?
C01U C01J C01Z C02L -0.2(4) . . . . ?
C01W C021 C02P C02K -0.6(5) . . . . ?
C01W C02E C02S C02K 0.5(6) . . . . ?
C01X N016 N01B C023 179.1(3) . . . . ?
C01X C022 C026 C01I -0.8(4) . . . . ?
C01Y N011 N01F C01W 179.4(3) . . . . ?
C01Z C01J C01U C02D 0.5(4) . . . . ?
C021 C01W C02E C02S -1.1(5) . . . . ?
C022 C01X C02N C01P -0.1(5) . . . . ?
C023 C024 C02H C02I -0.7(5) . . . . ?
C023 C029 C02R C02I 0.3(5) . . . . ?
C024 C023 C029 C02R 0.1(5) . . . . ?
C024 C02H C02I C02R 1.1(5) . . . . ?
C025 C02F C02G C02O 1.2(6) . . . . ?
C026 C01I C01P C02N -0.3(4) . . . . ?
C028 C01N C02C C027 1.2(5) . . . . ?
C028 C02J C02Q C027 0.8(5) . . . . ?
C029 C023 C024 C02H 0.2(5) . . . . ?
C02A N00Y N017 C027 179.6(2) . . . . ?
C02A C01L C01O C01E 0.6(4) . . . . ?
C02B N012 N014 C020 179.2(2) . . . . ?
C02C C01N C028 C02J -1.0(5) . . . . ?
C02C C027 C02Q C02J -0.6(5) . . . . ?
C02D C01Y C02L C01Z 0.4(5) . . . . ?
C02E C01W C021 C02P 1.2(5) . . . . ?
C02F C025 C02M C02B -0.3(5) . . . . ?
C02F C02G C02O C02B -0.6(6) . . . . ?
C02H C02I C02R C029 -0.8(5) . . . . ?
C02L C01Y C02D C01U -0.2(5) . . . . ?
C02M C025 C02F C02G -0.7(6) . . . . ?
C02M C02B C02O C02G -0.4(5) . . . . ?
C02N C01X C022 C026 0.5(5) . . . . ?
C02O C02B C02M C025 0.8(5) . . . . ?
C02P C02K C02S C02E 0.1(6) . . . . ?
C02Q C027 C02C C01N -0.4(5) . . . . ?
C02S C02K C02P C021 -0.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.586
_oxdiff_exptl_absorpt_empirical_full_min 0.729
####################################################################### 
# 
# 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_p1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2102664'
loop_
_audit_author_name
_audit_author_address
'Xin Mu'
;Southeast University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-03-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H12 N3), 2(C4 H5 O6)'
_chemical_formula_sum            'C32 H34 N6 O12'
_chemical_formula_weight         694.65
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.41890(10)
_cell_length_b                   6.21150(10)
_cell_length_c                   18.4291(5)
_cell_angle_alpha                89.944(2)
_cell_angle_beta                 91.118(2)
_cell_angle_gamma                71.795(2)
_cell_volume                     806.57(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7007
_cell_measurement_temperature    323
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      4.8390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8058
_diffrn_reflns_point_group_measured_fraction_full 0.634
_diffrn_reflns_point_group_measured_fraction_max 0.599
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.869
_diffrn_reflns_theta_min         4.800
_diffrn_ambient_temperature      323
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.274
_reflns_Friedel_fraction_full    0.283
_reflns_Friedel_fraction_max     0.258
_reflns_number_gt                3991
_reflns_number_total             4021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 836 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         4021
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1119P)²+0.5187P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1836
_refine_ls_wR_factor_ref         0.1837
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H6A,H6B,H6C} of N6
 At 1.5 times of:
  All O(H) groups, {H3A,H3B,H3C} of N3
2. Restrained distances
 H9A-C30
 1.86 with sigma of 0.01
 C26-H3D
 1.86 with sigma of 0.01
 O3-H3D
 0.82 with sigma of 0.01
 H6C-H3D
 2.47 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C26(H26), C27(H27), C30(H30), C31(H31)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C24(H24)
3.c Tetrahedral OH refined with riding coordinates:
 O4(H4A)
3.d Idealised Me refined with riding coordinates and stretchable bonds:
 N6(H6A,H6B,H6C)
3.e Idealised Me refined as rotating group:
 N3(H3A,H3B,H3C)
3.f Idealised tetrahedral OH refined as rotating group:
 O5(H5A), O9(H9A), O10(H10), O11(H11A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5325(9) 0.2725(13) -0.0120(3) 0.0584(15) Uani 1 1 d . . . . .
C2 C 0.5732(14) 0.0563(14) -0.0364(4) 0.082(2) Uani 1 1 d . . . . .
H2 H 0.597828 -0.063284 -0.003433 0.098 Uiso 1 1 calc R U . . .
C3 C 0.5780(16) 0.0138(16) -0.1094(5) 0.089(3) Uani 1 1 d . . . . .
H3 H 0.605389 -0.134353 -0.125745 0.107 Uiso 1 1 calc R U . . .
C4 C 0.5419(12) 0.1927(16) -0.1593(4) 0.075(2) Uani 1 1 d . . . . .
H4 H 0.546291 0.165564 -0.208947 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5007(15) 0.4056(16) -0.1336(4) 0.084(2) Uani 1 1 d . . . . .
H5 H 0.475405 0.526103 -0.166322 0.100 Uiso 1 1 calc R U . . .
C6 C 0.4948(13) 0.4497(14) -0.0593(4) 0.0717(19) Uani 1 1 d . . . . .
H6 H 0.465757 0.597525 -0.042438 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5055(8) 0.5117(11) 0.1648(3) 0.0523(13) Uani 1 1 d . . . . .
C8 C 0.5490(12) 0.3271(13) 0.2112(4) 0.0686(18) Uani 1 1 d . . . . .
H8 H 0.575886 0.181340 0.192781 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5521(11) 0.3615(10) 0.2857(3) 0.0578(15) Uani 1 1 d . . . . .
H9 H 0.583995 0.238473 0.317560 0.069 Uiso 1 1 calc R U . . .
C10 C 0.5079(6) 0.5774(9) 0.3119(3) 0.0395(10) Uani 1 1 d . . . . .
C11 C 0.4647(10) 0.7593(10) 0.2660(4) 0.0596(15) Uani 1 1 d . . . . .
H11 H 0.435229 0.905477 0.284300 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4651(12) 0.7244(12) 0.1924(4) 0.0658(17) Uani 1 1 d . . . . .
H12 H 0.437306 0.848093 0.160938 0.079 Uiso 1 1 calc R U . . .
C13 C 0.9975(11) -0.3852(15) 0.2390(4) 0.0701(19) Uani 1 1 d . . . . .
H13 H 0.992953 -0.350401 0.288132 0.084 Uiso 1 1 calc R U . . .
C14 C 1.0424(17) -0.6068(19) 0.2174(4) 0.094(3) Uani 1 1 d . . . . .
H14 H 1.071192 -0.721992 0.252042 0.113 Uiso 1 1 calc R U . . .
C15 C 1.0452(14) -0.6606(14) 0.1442(4) 0.077(2) Uani 1 1 d . . . . .
H15 H 1.074302 -0.810956 0.129886 0.092 Uiso 1 1 calc R U . . .
C16 C 1.0051(8) -0.4917(12) 0.0934(3) 0.0528(13) Uani 1 1 d . . . . .
C17 C 0.9639(14) -0.2674(13) 0.1142(4) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.939469 -0.151974 0.079653 0.090 Uiso 1 1 calc R U . . .
C18 C 0.9600(15) -0.2184(18) 0.1889(5) 0.088(2) Uani 1 1 d . . . . .
H18 H 0.931168 -0.068627 0.203794 0.106 Uiso 1 1 calc R U . . .
C19 C 1.0332(8) -0.7579(10) -0.0777(3) 0.0492(12) Uani 1 1 d . . . . .
C20 C 1.0795(13) -0.9834(12) -0.0993(4) 0.0713(19) Uani 1 1 d . . . . .
H20 H 1.105583 -1.097907 -0.064398 0.086 Uiso 1 1 calc R U . . .
C21 C 1.0869(11) -1.0378(11) -0.1716(4) 0.0628(16) Uani 1 1 d . . . . .
H21 H 1.117806 -1.188086 -0.186143 0.075 Uiso 1 1 calc R U . . .
C22 C 0.9987(9) -0.6384(11) -0.2023(3) 0.0573(15) Uani 1 1 d . . . . .
H22 H 0.970751 -0.522994 -0.236936 0.069 Uiso 1 1 calc R U . . .
C23 C 1.0468(6) -0.8621(9) -0.2232(3) 0.0393(10) Uani 1 1 d . . . . .
C24 C 0.9927(10) -0.5884(10) -0.1288(3) 0.0560(14) Uani 1 1 d . . . . .
H24 H 0.960899 -0.438185 -0.114088 0.067 Uiso 1 1 calc R U . . .
C25 C 1.7478(6) -1.2605(8) -0.3663(3) 0.0350(9) Uani 1 1 d . . . . .
C26 C 1.5407(6) -1.2633(8) -0.3694(3) 0.0347(9) Uani 1 1 d D . . . .
H26 H 1.473689 -1.165859 -0.409621 0.042 Uiso 1 1 calc R U . . .
C27 C 1.5309(6) -1.5010(8) -0.3816(3) 0.0367(10) Uani 1 1 d . . . . .
H27 H 1.571329 -1.545317 -0.431155 0.044 Uiso 1 1 calc R U . . .
C28 C 1.3299(6) -1.5119(8) -0.3740(3) 0.0373(10) Uani 1 1 d . . . . .
C29 C 0.2349(6) 0.2308(9) 0.4303(3) 0.0387(10) Uani 1 1 d . . . . .
C30 C 0.0453(6) 0.1890(7) 0.4178(3) 0.0347(9) Uani 1 1 d D . . . .
H30 H 0.050370 0.104710 0.372604 0.042 Uiso 1 1 calc R U . . .
C31 C 0.0010(6) 0.0527(8) 0.4796(2) 0.0331(9) Uani 1 1 d . . . . .
H31 H 0.103068 -0.092287 0.482809 0.040 Uiso 1 1 calc R U . . .
C32 C -0.1819(6) 0.0034(8) 0.4580(3) 0.0335(9) Uani 1 1 d . . . . .
N1 N 0.5023(8) 0.4956(10) 0.0864(3) 0.0603(13) Uani 1 1 d . . . . .
N2 N 0.5332(8) 0.2940(10) 0.0654(3) 0.0612(13) Uani 1 1 d . . . . .
N3 N 0.5110(5) 0.6048(7) 0.3909(2) 0.0374(8) Uani 1 1 d . . . . .
H3A H 0.627671 0.536703 0.408352 0.056 Uiso 1 1 calc R U . . .
H3B H 0.430448 0.542766 0.410721 0.056 Uiso 1 1 calc R U . . .
H3C H 0.476810 0.751680 0.401438 0.056 Uiso 1 1 calc R U . . .
N4 N 1.0034(8) -0.5224(10) 0.0168(3) 0.0573(12) Uani 1 1 d . . . . .
N5 N 1.0335(8) -0.7233(10) -0.0019(3) 0.0570(12) Uani 1 1 d . . . . .
N6 N 1.0559(6) -0.9212(8) -0.2996(2) 0.0425(9) Uani 1 1 d . . . . .
H6A H 1.0250(13) -0.786(5) -0.3285(11) 0.051 Uiso 1 1 calc R U . . .
H6B H 0.967(3) -1.001(3) -0.3103(5) 0.051 Uiso 1 1 calc R U . . .
H6C H 1.181(5) -1.015(4) -0.3103(5) 0.051 Uiso 1 1 calc DR U . . .
O1 O 1.8582(5) -1.3682(7) -0.4131(2) 0.0487(9) Uani 1 1 d . . . . .
O2 O 1.7865(5) -1.1449(8) -0.3163(2) 0.0551(10) Uani 1 1 d . . . . .
O3 O 1.4481(5) -1.1792(7) -0.3039(2) 0.0514(10) Uani 1 1 d D . . . .
O4 O 1.6570(5) -1.6512(7) -0.3338(3) 0.0567(10) Uani 1 1 d . . . . .
H4A H 1.600260 -1.669743 -0.297828 0.085 Uiso 1 1 calc R U . . .
O5 O 1.2013(5) -1.3507(6) -0.4071(2) 0.0491(9) Uani 1 1 d . . . . .
H5A H 1.097075 -1.367155 -0.401484 0.074 Uiso 1 1 calc R U . . .
O6 O 1.3011(6) -1.6634(9) -0.3400(3) 0.0717(14) Uani 1 1 d . . . . .
O7 O 0.2376(5) 0.4277(6) 0.4341(3) 0.0513(10) Uani 1 1 d . . . . .
O8 O 0.3783(5) 0.0519(6) 0.4375(3) 0.0525(10) Uani 1 1 d . . . . .
O9 O -0.1001(5) 0.4001(6) 0.4110(2) 0.0471(9) Uani 1 1 d . . . . .
H9A H -0.056428 0.502963 0.420736 0.071 Uiso 1 1 calc DR U . . .
O10 O -0.0046(5) 0.1632(6) 0.54615(19) 0.0425(8) Uani 1 1 d . . . . .
H10 H -0.060430 0.298924 0.540678 0.064 Uiso 1 1 calc R U . . .
O11 O -0.3318(5) 0.1283(7) 0.4909(2) 0.0492(10) Uani 1 1 d . . . . .
H11A H -0.427237 0.128829 0.467557 0.074 Uiso 1 1 calc R U . . .
O12 O -0.1844(5) -0.1327(6) 0.4119(2) 0.0442(8) Uani 1 1 d . . . . .
H3D H 1.522(4) -1.140(14) -0.277(2) 0.26(10) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.361(11) . ?
C1 C6 1.359(11) . ?
C1 N2 1.433(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.369(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.398(14) . ?
C4 H4 0.9300 . ?
C4 C5 1.349(13) . ?
C5 H5 0.9300 . ?
C5 C6 1.397(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(10) . ?
C7 C12 1.362(9) . ?
C7 N1 1.449(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(8) . ?
C10 C11 1.363(9) . ?
C10 N3 1.466(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.373(13) . ?
C13 C18 1.346(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.362(11) . ?
C16 C17 1.386(10) . ?
C16 N4 1.426(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.409(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(9) . ?
C19 C24 1.369(9) . ?
C19 N5 1.415(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(9) . ?
C21 H21 0.9300 . ?
C21 C23 1.402(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(8) . ?
C22 C24 1.389(8) . ?
C23 N6 1.453(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.542(6) . ?
C25 O1 1.245(6) . ?
C25 O2 1.251(6) . ?
C26 H26 0.9800 . ?
C26 C27 1.517(6) . ?
C26 O3 1.418(6) . ?
C27 H27 0.9800 . ?
C27 C28 1.523(6) . ?
C27 O4 1.393(7) . ?
C28 O5 1.290(6) . ?
C28 O6 1.205(6) . ?
C29 C30 1.521(6) . ?
C29 O7 1.232(6) . ?
C29 O8 1.280(6) . ?
C30 H30 0.9800 . ?
C30 C31 1.518(6) . ?
C30 O9 1.418(5) . ?
C31 H31 0.9800 . ?
C31 C32 1.526(5) . ?
C31 O10 1.402(5) . ?
C32 O11 1.302(6) . ?
C32 O12 1.203(6) . ?
N1 N2 1.263(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
N4 N5 1.247(8) . ?
N6 H6A 0.96(4) . ?
N6 H6B 0.96(4) . ?
N6 H6C 0.96(4) . ?
O3 H3D 0.824(12) . ?
O4 H4A 0.8200 . ?
O5 H5A 0.8200 . ?
O9 H9A 0.8200 . ?
O10 H10 0.8200 . ?
O11 H11A 0.8200 . ?

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 N2 114.9(7) . . ?
C6 C1 C2 120.7(7) . . ?
C6 C1 N2 124.4(7) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(8) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.7(8) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 118.7(7) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C8 C7 N1 124.0(6) . . ?
C12 C7 C8 119.8(6) . . ?
C12 C7 N1 116.2(6) . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.3(6) . . ?
C9 C8 H8 120.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 N3 117.5(5) . . ?
C11 C10 C9 121.0(5) . . ?
C11 C10 N3 121.5(5) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(6) . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 121.1(6) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 H13 120.1 . . ?
C18 C13 H13 120.1 . . ?
C18 C13 C14 119.8(7) . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(9) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(8) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 N4 125.5(6) . . ?
C17 C16 N4 113.9(6) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(8) . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 121.0(8) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 N5 115.4(6) . . ?
C24 C19 C20 120.0(5) . . ?
C24 C19 N5 124.6(5) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(6) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 120.7 . . ?
C20 C21 C23 118.7(6) . . ?
C23 C21 H21 120.7 . . ?
C23 C22 H22 120.5 . . ?
C23 C22 C24 118.9(6) . . ?
C24 C22 H22 120.5 . . ?
C21 C23 N6 118.3(5) . . ?
C22 C23 C21 121.2(5) . . ?
C22 C23 N6 120.5(5) . . ?
C19 C24 C22 120.7(6) . . ?
C19 C24 H24 119.7 . . ?
C22 C24 H24 119.7 . . ?
O1 C25 C26 118.2(4) . . ?
O1 C25 O2 126.5(4) . . ?
O2 C25 C26 115.3(4) . . ?
C25 C26 H26 108.7 . . ?
C27 C26 C25 111.4(4) . . ?
C27 C26 H26 108.7 . . ?
O3 C26 C25 110.5(4) . . ?
O3 C26 H26 108.7 . . ?
O3 C26 C27 108.7(4) . . ?
C26 C27 H27 108.0 . . ?
C26 C27 C28 111.9(4) . . ?
C28 C27 H27 108.0 . . ?
O4 C27 C26 109.5(4) . . ?
O4 C27 H27 108.0 . . ?
O4 C27 C28 111.3(4) . . ?
O5 C28 C27 114.3(4) . . ?
O6 C28 C27 120.5(5) . . ?
O6 C28 O5 125.3(4) . . ?
O7 C29 C30 118.7(4) . . ?
O7 C29 O8 126.2(4) . . ?
O8 C29 C30 115.1(4) . . ?
C29 C30 H30 108.8 . . ?
C31 C30 C29 111.6(4) . . ?
C31 C30 H30 108.8 . . ?
O9 C30 C29 109.2(3) . . ?
O9 C30 H30 108.8 . . ?
O9 C30 C31 109.7(4) . . ?
C30 C31 H31 107.9 . . ?
C30 C31 C32 106.8(4) . . ?
C32 C31 H31 107.9 . . ?
O10 C31 C30 111.4(4) . . ?
O10 C31 H31 107.9 . . ?
O10 C31 C32 114.8(4) . . ?
O11 C32 C31 114.2(4) . . ?
O12 C32 C31 121.5(4) . . ?
O12 C32 O11 124.2(4) . . ?
N2 N1 C7 112.1(6) . . ?
N1 N2 C1 113.3(6) . . ?
C10 N3 H3A 109.5 . . ?
C10 N3 H3B 109.5 . . ?
C10 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N5 N4 C16 113.9(6) . . ?
N4 N5 C19 114.8(5) . . ?
C23 N6 H6A 109.5 . . ?
C23 N6 H6B 109.5 . . ?
C23 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C26 O3 H3D 108.8(15) . . ?
C27 O4 H4A 109.5 . . ?
C28 O5 H5A 109.5 . . ?
C30 O9 H9A 109.5 . . ?
C31 O10 H10 109.5 . . ?
C32 O11 H11A 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
C1 C2 C3 C4 0.3(16) . . . . ?
C2 C1 C6 C5 -0.7(13) . . . . ?
C2 C1 N2 N1 177.4(7) . . . . ?
C2 C3 C4 C5 -0.7(15) . . . . ?
C3 C4 C5 C6 0.5(15) . . . . ?
C4 C5 C6 C1 0.2(14) . . . . ?
C6 C1 C2 C3 0.4(14) . . . . ?
C6 C1 N2 N1 -2.7(10) . . . . ?
C7 C8 C9 C10 1.5(11) . . . . ?
C7 N1 N2 C1 -179.5(5) . . . . ?
C8 C7 C12 C11 -0.7(11) . . . . ?
C8 C7 N1 N2 3.8(9) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
C8 C9 C10 N3 179.3(6) . . . . ?
C9 C10 C11 C12 0.2(10) . . . . ?
C10 C11 C12 C7 0.9(11) . . . . ?
C12 C7 C8 C9 -0.4(11) . . . . ?
C12 C7 N1 N2 -177.2(6) . . . . ?
C13 C14 C15 C16 0.8(16) . . . . ?
C14 C13 C18 C17 0.8(15) . . . . ?
C14 C15 C16 C17 0.8(13) . . . . ?
C14 C15 C16 N4 179.8(8) . . . . ?
C15 C16 C17 C18 -1.5(12) . . . . ?
C15 C16 N4 N5 3.5(10) . . . . ?
C16 C17 C18 C13 0.8(14) . . . . ?
C16 N4 N5 C19 -179.8(5) . . . . ?
C17 C16 N4 N5 -177.5(6) . . . . ?
C18 C13 C14 C15 -1.5(15) . . . . ?
C19 C20 C21 C23 0.0(12) . . . . ?
C20 C19 C24 C22 -0.5(10) . . . . ?
C20 C19 N5 N4 175.8(6) . . . . ?
C20 C21 C23 C22 -0.7(10) . . . . ?
C20 C21 C23 N6 179.7(6) . . . . ?
C23 C22 C24 C19 -0.2(10) . . . . ?
C24 C19 C20 C21 0.7(12) . . . . ?
C24 C19 N5 N4 -3.8(9) . . . . ?
C24 C22 C23 C21 0.9(9) . . . . ?
C24 C22 C23 N6 -179.6(5) . . . . ?
C25 C26 C27 C28 171.9(4) . . . . ?
C25 C26 C27 O4 48.0(5) . . . . ?
C26 C27 C28 O5 45.6(6) . . . . ?
C26 C27 C28 O6 -135.2(6) . . . . ?
C29 C30 C31 C32 -175.0(4) . . . . ?
C29 C30 C31 O10 58.9(5) . . . . ?
C30 C31 C32 O11 -103.7(5) . . . . ?
C30 C31 C32 O12 73.1(5) . . . . ?
N1 C7 C8 C9 178.6(6) . . . . ?
N1 C7 C12 C11 -179.8(7) . . . . ?
N2 C1 C2 C3 -179.6(8) . . . . ?
N2 C1 C6 C5 179.4(7) . . . . ?
N3 C10 C11 C12 179.5(6) . . . . ?
N4 C16 C17 C18 179.4(8) . . . . ?
N5 C19 C20 C21 -178.9(7) . . . . ?
N5 C19 C24 C22 179.0(6) . . . . ?
O1 C25 C26 C27 45.4(6) . . . . ?
O1 C25 C26 O3 166.4(4) . . . . ?
O2 C25 C26 C27 -135.5(5) . . . . ?
O2 C25 C26 O3 -14.5(6) . . . . ?
O3 C26 C27 C28 49.9(5) . . . . ?
O3 C26 C27 O4 -74.0(5) . . . . ?
O4 C27 C28 O5 168.5(4) . . . . ?
O4 C27 C28 O6 -12.3(7) . . . . ?
O7 C29 C30 C31 -120.0(5) . . . . ?
O7 C29 C30 O9 1.4(6) . . . . ?
O8 C29 C30 C31 58.6(5) . . . . ?
O8 C29 C30 O9 180.0(4) . . . . ?
O9 C30 C31 C32 63.9(4) . . . . ?
O9 C30 C31 O10 -62.2(4) . . . . ?
O10 C31 C32 O11 20.4(6) . . . . ?
O10 C31 C32 O12 -162.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_mx-210616-2-273k_auto
_database_code_depnum_ccdc_archive 'CCDC 2102665'
loop_
_audit_author_name
_audit_author_address
'Xin Mu'
;Southeast University
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2021-11-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C4 H5 O6), 4(C12 H12 N3)'
_chemical_formula_sum            'C64 H68 N12 O24'
_chemical_formula_weight         1389.30
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.41880(10)
_cell_length_b                   12.2962(2)
_cell_length_c                   19.2868(4)
_cell_angle_alpha                103.691(2)
_cell_angle_beta                 97.174(2)
_cell_angle_gamma                106.8560(10)
_cell_volume                     1600.15(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12022
_cell_measurement_temperature    272.97(10)
_cell_measurement_theta_max      75.4540
_cell_measurement_theta_min      3.9310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17820
_diffrn_reflns_point_group_measured_fraction_full 0.617
_diffrn_reflns_point_group_measured_fraction_max 0.582
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.042
_diffrn_reflns_theta_min         3.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      272.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     89.00 115.00   0.50    0.40    --  107.00  45.00-150.00   52
  2  ω    133.00 159.00   0.50    0.40    --  107.00  45.00-150.00   52
  3  ω    133.00 163.00   0.50    0.40    --  107.00  45.00   0.00   60
  4  ω    106.00 132.00   0.50    0.40    --  107.00  45.00   0.00   52
  5  ω    -89.00 -29.00   0.50    0.40    -- -102.00  77.00 -30.00  120
  6  ω    -68.00 -28.00   0.50    0.40    -- -102.00  61.00 -90.00   80
  7  ω    -92.00 -60.00   0.50    0.40    -- -102.00  77.00 -90.00   64
  8  ω    -67.00 -28.00   0.50    0.40    -- -102.00  61.00  60.00   78
  9  ω    -15.00  10.00   0.50    0.05    --  -45.03  19.00 120.00   50
 10  ω    -20.00  33.00   0.50    0.05    --  -45.03  19.00  60.00  106
 11  ω     -5.00  22.00   0.50    0.05    --  -45.03  19.00  30.00   54
 12  ω    -18.00  15.00   0.50    0.05    --  -45.03  19.00 -30.00   66
 13  ω   -104.00 -64.00   0.50    0.40    -- -102.00  92.00  62.00   80
 14  ω    -90.00 -56.00   0.50    0.40    -- -102.00 147.00  78.11   68
 15  ω   -127.00-102.00   0.50    0.40    -- -102.00 147.00  78.11   50
 16  ω   -112.00 -32.00   0.50    0.40    -- -102.00 125.00  30.00  160
 17  ω   -112.00 -82.00   0.50    0.40    -- -102.00 125.00 -90.00   60
 18  ω    -89.00 -28.00   0.50    0.40    -- -102.00 125.00-150.00  122
 19  ω    -58.00 -28.00   0.50    0.40    -- -102.00 125.00 -90.00   60
 20  ω    -78.00  28.00   0.50    0.05    --  -45.03  92.00  62.00  212
 21  ω   -171.00 -79.00   0.50    0.40    -- -102.00 -15.00-150.00  184
 22  ω   -165.00 -83.00   0.50    0.40    -- -102.00 -61.00   0.00  164
 23  ω   -125.00 -86.00   0.50    0.40    -- -102.00 -61.00  30.00   78
 24  ω   -168.00-132.00   0.50    0.40    -- -102.00 -61.00  30.00   72
 25  ω   -174.00-125.00   0.50    0.40    -- -102.00 -92.00 -49.00   98
 26  ω   -106.00 -81.00   0.50    0.40    -- -102.00 -92.00 -49.00   50
 27  ω     80.00 106.00   0.50    0.40    --  107.00 -77.00 -60.00   52
 28  ω     34.00  65.00   0.50    0.40    --  107.00 -61.00-180.00   62
 29  ω     86.00 148.00   0.50    0.40    --  107.00 125.00-120.00  124
 30  ω     91.00 161.00   0.50    0.40    --  107.00  92.00  62.00  140
 31  ω    -27.00  19.00   0.50    0.05    --   45.03 -19.00  60.00   92
 32  ω    -24.00  60.00   0.50    0.05    --   45.03 -92.00 -49.00  168
 33  ω     19.00  96.00   0.50    0.05    --   45.03-125.00-120.00  154
 34  ω     37.00 103.00   0.50    0.40    --  107.00-125.00-150.00  132
 35  ω     64.00 111.00   0.50    0.40    --  107.00-125.00-120.00   94
 36  ω     55.00 103.00   0.50    0.40    --  107.00 -94.00 -90.00   96
 37  ω     63.00  89.00   0.50    0.40    --  107.00 -92.00 -49.00   52
 38  ω     49.00 111.00   0.50    0.40    --  107.00-125.00 150.00  124
 39  ω     57.00  95.00   0.50    0.40    --  107.00 -94.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0872026000
_diffrn_orient_matrix_UB_12      -0.0863577000
_diffrn_orient_matrix_UB_13      -0.0771482000
_diffrn_orient_matrix_UB_21      0.2015098000
_diffrn_orient_matrix_UB_22      -0.0041173000
_diffrn_orient_matrix_UB_23      -0.0090892000
_diffrn_orient_matrix_UB_31      -0.0316364000
_diffrn_orient_matrix_UB_32      -0.1058597000
_diffrn_orient_matrix_UB_33      0.0321003000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.262
_reflns_Friedel_fraction_full    0.262
_reflns_Friedel_fraction_max     0.242
_reflns_number_gt                7135
_reflns_number_total             7811
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 1370 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.526
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0476
_refine_ls_restrained_S_all      1.526
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1707
_refine_ls_wR_factor_ref         0.1725
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C010(H010), C011(H011), C015(H015), C016(H016), C017(H017), C01D(H01D),
 C01E(H01E), C01H(H01H)
2.b Aromatic/amide H refined with riding coordinates:
 C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
 C01X(H01X), C024(H024), C027(H027), C028(H028), C029(H029), C02A(H02A),
 C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E), C02F(H02F), C02G(H02G),
 C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L), C02M(H02M),
 C02N(H02N), C02O(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S)
2.c Tetrahedral OH refined with riding coordinates:
 O002(H002)
2.d Idealised Me refined with riding coordinates and stretchable bonds:
 N00R(H00G,H00H,H00I)
2.e Idealised Me refined as rotating group:
 N00P(H00A,H00B,H00C), N00Q(H00D,H00E,H00F), N00S(H00J,H00K,H00L)
2.f Idealised tetrahedral OH refined as rotating group:
 O001(H001), O003(H003), O004(H004), O005(H005), O006(H006), O007(H007),
 O008(H008), O009(H009), O00A(H00M), O00M(H00N), O00O(H00O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O -1.8042(3) 0.6034(2) 0.50746(10) 0.0333(4) Uani 1 1 d . . . . .
H001 H -1.804751 0.668012 0.503127 0.050 Uiso 1 1 calc R U . . .
O002 O -1.4428(3) -0.4948(2) -0.34063(12) 0.0370(5) Uani 1 1 d . . . . .
H002 H -1.334766 -0.457786 -0.315428 0.056 Uiso 1 1 calc R U . . .
O003 O -2.3079(3) 0.1050(2) 0.50852(10) 0.0332(4) Uani 1 1 d . . . . .
H003 H -2.307540 0.169459 0.503543 0.050 Uiso 1 1 calc R U . . .
O004 O -2.3538(3) 0.1580(2) 0.37194(13) 0.0371(5) Uani 1 1 d . . . . .
H004 H -2.253895 0.214235 0.380646 0.056 Uiso 1 1 calc R U . . .
O005 O -2.9352(3) -0.9952(2) -0.34083(13) 0.0375(5) Uani 1 1 d . . . . .
H005 H -2.827598 -0.956334 -0.315781 0.056 Uiso 1 1 calc R U . . .
O006 O -3.3176(3) -1.1267(2) -0.44492(14) 0.0376(5) Uani 1 1 d . . . . .
H006 H -3.430448 -1.136377 -0.442470 0.056 Uiso 1 1 calc R U . . .
O007 O -2.6812(3) 0.0602(2) 0.45345(13) 0.0389(5) Uani 1 1 d . . . . .
H007 H -2.798876 0.034481 0.440558 0.058 Uiso 1 1 calc R U . . .
O008 O -2.1774(3) 0.5602(2) 0.45199(13) 0.0385(5) Uani 1 1 d . . . . .
H008 H -2.294761 0.535605 0.438063 0.058 Uiso 1 1 calc R U . . .
O009 O -1.8500(3) 0.6594(2) 0.37267(13) 0.0374(5) Uani 1 1 d . . . . .
H009 H -1.749705 0.714899 0.380288 0.056 Uiso 1 1 calc R U . . .
O00A O -1.8277(3) -0.6263(2) -0.44567(14) 0.0379(5) Uani 1 1 d . . . . .
H00M H -1.938454 -0.633220 -0.440898 0.057 Uiso 1 1 calc R U . . .
O00B O -1.0940(3) -0.4817(2) -0.35627(13) 0.0410(5) Uani 1 1 d . . . . .
O00C O -2.7022(3) -0.10762(19) 0.37228(12) 0.0351(5) Uani 1 1 d . . . . .
O00D O -2.5853(3) -0.9816(2) -0.35456(13) 0.0423(6) Uani 1 1 d . . . . .
O00E O -2.0346(3) -0.0023(2) 0.39841(15) 0.0402(5) Uani 1 1 d . . . . .
O00F O -1.1866(3) -0.6399(2) -0.45460(13) 0.0382(5) Uani 1 1 d . . . . .
O00G O -1.4869(3) 0.6837(2) 0.39410(15) 0.0397(5) Uani 1 1 d . . . . .
O00H O -1.5315(3) 0.4977(2) 0.39716(15) 0.0421(5) Uani 1 1 d . . . . .
O00I O -2.1993(3) 0.39164(18) 0.37131(12) 0.0336(4) Uani 1 1 d . . . . .
O00J O -1.9892(3) 0.1843(2) 0.39624(14) 0.0387(5) Uani 1 1 d . . . . .
O00K O -2.6748(3) -1.1411(2) -0.45211(13) 0.0385(5) Uani 1 1 d . . . . .
O00L O -3.3495(4) -1.2617(3) -0.38415(18) 0.0538(7) Uani 1 1 d . . . . .
O00M O -1.4864(3) -0.7453(2) -0.37471(15) 0.0415(5) Uani 1 1 d . . . . .
H00N H -1.570176 -0.805167 -0.373797 0.062 Uiso 1 1 calc R U . . .
O00N O -1.8560(4) -0.7566(3) -0.38198(19) 0.0598(8) Uani 1 1 d . . . . .
O00O O -2.9784(3) -1.2449(2) -0.37226(15) 0.0410(5) Uani 1 1 d . . . . .
H00O H -3.063755 -1.302894 -0.369888 0.061 Uiso 1 1 calc R U . . .
N00P N -1.1482(3) 0.7508(2) 0.34949(14) 0.0315(5) Uani 1 1 d . . . . .
H00A H -1.117682 0.829117 0.359276 0.038 Uiso 1 1 calc R U . . .
H00B H -1.046934 0.733265 0.367220 0.038 Uiso 1 1 calc R U . . .
H00C H -1.245918 0.722851 0.370035 0.038 Uiso 1 1 calc R U . . .
N00Q N -1.6500(3) 0.2508(2) 0.35062(14) 0.0318(5) Uani 1 1 d . . . . .
H00D H -1.619735 0.329158 0.360741 0.038 Uiso 1 1 calc R U . . .
H00E H -1.548406 0.233225 0.367960 0.038 Uiso 1 1 calc R U . . .
H00F H -1.747271 0.222440 0.371261 0.038 Uiso 1 1 calc R U . . .
N00R N -1.7000(4) -0.3633(2) -0.33793(13) 0.0331(5) Uani 1 1 d . . . . .
H00G H -1.6890(4) -0.3156(9) -0.3646(5) 0.040 Uiso 1 1 calc R U . . .
H00H H -1.818(2) -0.4094(9) -0.3473(2) 0.040 Uiso 1 1 calc R U . . .
H00I H -1.6263(14) -0.4052(8) -0.3472(2) 0.040 Uiso 1 1 calc R U . . .
N00S N -2.1959(4) -0.8644(2) -0.33709(13) 0.0338(5) Uani 1 1 d . . . . .
H00J H -2.183255 -0.815023 -0.364627 0.041 Uiso 1 1 calc R U . . .
H00K H -2.318375 -0.910537 -0.346270 0.041 Uiso 1 1 calc R U . . .
H00L H -2.122237 -0.909321 -0.347245 0.041 Uiso 1 1 calc R U . . .
C00T C -3.2566(4) -1.1973(2) -0.41445(15) 0.0281(5) Uani 1 1 d . . . . .
C00U C -1.7650(4) -0.6947(2) -0.41407(15) 0.0291(5) Uani 1 1 d . . . . .
C00V C -2.6094(4) -0.0169(2) 0.42013(15) 0.0269(5) Uani 1 1 d . . . . .
C00W C -2.1057(4) 0.4827(2) 0.41901(14) 0.0264(5) Uani 1 1 d . . . . .
C00X C -1.5897(4) 0.5821(3) 0.39119(15) 0.0299(5) Uani 1 1 d . . . . .
C00Y C -2.0926(4) 0.0825(3) 0.39279(15) 0.0284(5) Uani 1 1 d . . . . .
N00Z N -1.8560(5) 0.0424(3) 0.04558(17) 0.0475(7) Uani 1 1 d . . . . .
C010 C -1.8870(4) 0.5168(2) 0.44064(14) 0.0262(5) Uani 1 1 d . . . . .
H010 H -1.856391 0.445390 0.443426 0.031 Uiso 1 1 calc R U . . .
C011 C -2.3094(4) 0.0565(3) 0.37893(15) 0.0272(5) Uani 1 1 d . . . . .
H011 H -2.369192 -0.007811 0.333545 0.033 Uiso 1 1 calc R U . . .
N012 N -1.3663(5) 0.5411(3) 0.04462(17) 0.0474(7) Uani 1 1 d . . . . .
N013 N -1.3910(5) -0.0027(3) -0.02246(16) 0.0457(7) Uani 1 1 d . . . . .
N014 N -1.9054(5) -0.5021(3) -0.02217(16) 0.0467(7) Uani 1 1 d . . . . .
C015 C -1.8066(4) 0.5567(3) 0.37784(14) 0.0271(5) Uani 1 1 d . . . . .
H015 H -1.867452 0.493396 0.332087 0.033 Uiso 1 1 calc R U . . .
C016 C -1.5627(4) -0.6921(2) -0.42275(14) 0.0269(5) Uani 1 1 d . . . . .
H016 H -1.569476 -0.736847 -0.472879 0.032 Uiso 1 1 calc R U . . .
C017 C -3.0528(4) -1.1932(2) -0.42171(15) 0.0274(5) Uani 1 1 d . . . . .
H017 H -3.057334 -1.238865 -0.471377 0.033 Uiso 1 1 calc R U . . .
C018 C -2.1363(4) -0.7959(3) -0.25992(15) 0.0297(6) Uani 1 1 d . . . . .
C019 C -1.7067(4) 0.1975(3) 0.27185(16) 0.0318(6) Uani 1 1 d . . . . .
N01A N -1.9680(5) -0.6122(3) -0.03832(15) 0.0444(7) Uani 1 1 d . . . . .
C01B C -1.2039(4) 0.6969(3) 0.27093(16) 0.0317(6) Uani 1 1 d . . . . .
C01C C -2.7084(4) -1.0641(3) -0.40437(15) 0.0290(5) Uani 1 1 d . . . . .
C01D C -2.9180(4) -1.0680(2) -0.40778(14) 0.0258(5) Uani 1 1 d . . . . .
H01D H -2.955826 -1.037030 -0.447610 0.031 Uiso 1 1 calc R U . . .
C01E C -2.3901(4) 0.0175(2) 0.44203(14) 0.0262(5) Uani 1 1 d . . . . .
H01E H -2.359355 -0.053647 0.445394 0.031 Uiso 1 1 calc R U . . .
N01F N -1.4868(5) -0.1108(3) -0.03917(15) 0.0445(7) Uani 1 1 d . . . . .
N01G N -1.9476(5) -0.0666(3) 0.02457(16) 0.0463(7) Uani 1 1 d . . . . .
C01H C -1.4278(4) -0.5664(2) -0.40852(14) 0.0253(5) Uani 1 1 d . . . . .
H01H H -1.466693 -0.534547 -0.447730 0.030 Uiso 1 1 calc R U . . .
N01I N -1.4296(5) 0.4304(3) 0.02384(16) 0.0472(7) Uani 1 1 d . . . . .
C01J C -1.6441(4) -0.2948(3) -0.26092(15) 0.0294(5) Uani 1 1 d . . . . .
C01K C -1.2177(4) -0.5630(3) -0.40622(15) 0.0271(5) Uani 1 1 d . . . . .
C01L C -2.0399(5) -0.6108(3) -0.16752(17) 0.0399(7) Uani 1 1 d . . . . .
H01L H -2.012195 -0.528936 -0.153766 0.048 Uiso 1 1 calc R U . . .
C01M C -1.5428(5) -0.1746(3) -0.24140(16) 0.0387(7) Uani 1 1 d . . . . .
H01M H -1.511313 -0.136943 -0.276913 0.046 Uiso 1 1 calc R U . . .
C01N C -1.4890(5) -0.1112(3) -0.16838(17) 0.0427(7) Uani 1 1 d . . . . .
H01N H -1.420305 -0.030356 -0.154465 0.051 Uiso 1 1 calc R U . . .
C01O C -1.4887(6) 0.4444(4) -0.1027(2) 0.0524(9) Uani 1 1 d . . . . .
H01O H -1.460035 0.526143 -0.086541 0.063 Uiso 1 1 calc R U . . .
C01P C -1.6391(6) -0.2886(3) -0.13613(18) 0.0470(8) Uani 1 1 d . . . . .
H01P H -1.671790 -0.326517 -0.100854 0.056 Uiso 1 1 calc R U . . .
C01Q C -1.9309(6) -0.0569(4) -0.1021(2) 0.0506(8) Uani 1 1 d . . . . .
H01Q H -1.858499 0.023356 -0.085634 0.061 Uiso 1 1 calc R U . . .
C01R C -1.1771(6) 0.2364(4) 0.1487(2) 0.0587(9) Uani 1 1 d . . . . .
H01R H -1.102411 0.316243 0.162777 0.070 Uiso 1 1 calc R U . . .
C01S C -1.2542(5) 0.5736(3) 0.24481(18) 0.0431(7) Uani 1 1 d . . . . .
H01S H -1.251684 0.528086 0.276951 0.052 Uiso 1 1 calc R U . . .
C01T C -2.0701(6) -0.7921(3) -0.13526(17) 0.0469(8) Uani 1 1 d . . . . .
H01T H -2.062620 -0.831271 -0.099793 0.056 Uiso 1 1 calc R U . . .
C01U C -1.6923(6) -0.3528(3) -0.20946(17) 0.0424(7) Uani 1 1 d . . . . .
H01U H -1.759489 -0.433833 -0.223605 0.051 Uiso 1 1 calc R U . . .
C01V C -1.7478(7) -0.2610(4) 0.1488(2) 0.0641(10) Uani 1 1 d . . . . .
H01V H -1.720739 -0.179271 0.162742 0.077 Uiso 1 1 calc R U . . .
C01W C -2.0953(5) -0.6750(3) -0.24080(17) 0.0402(7) Uani 1 1 d . . . . .
H01W H -2.104619 -0.636657 -0.276582 0.048 Uiso 1 1 calc R U . . .
C01X C -1.6539(5) 0.2641(3) 0.22510(18) 0.0435(7) Uani 1 1 d . . . . .
H01X H -1.583649 0.344545 0.243534 0.052 Uiso 1 1 calc R U . . .
C01Y C -1.5376(5) -0.1683(3) -0.11552(16) 0.0368(7) Uani 1 1 d . . . . .
C01Z C -1.4825(5) 0.3791(4) -0.05294(18) 0.0437(8) Uani 1 1 d . . . . .
C020 C -1.3124(5) 0.5899(3) 0.12255(19) 0.0402(7) Uani 1 1 d . . . . .
C021 C -1.8476(5) -0.4454(4) 0.05463(18) 0.0428(7) Uani 1 1 d . . . . .
C022 C -1.8115(5) 0.0913(3) 0.12353(19) 0.0404(7) Uani 1 1 d . . . . .
C023 C -1.3416(5) 0.0541(3) 0.05440(17) 0.0411(7) Uani 1 1 d . . . . .
C024 C -1.2077(5) 0.7651(3) 0.22412(18) 0.0431(8) Uani 1 1 d . . . . .
H024 H -1.174600 0.846964 0.242476 0.052 Uiso 1 1 calc R U . . .
C025 C -2.0262(5) -0.6699(3) -0.11483(16) 0.0355(6) Uani 1 1 d . . . . .
C026 C -1.9920(5) -0.1189(4) -0.05238(18) 0.0435(8) Uani 1 1 d . . . . .
C027 C -2.1250(6) -0.8558(3) -0.20825(18) 0.0429(7) Uani 1 1 d . . . . .
H027 H -2.153881 -0.937684 -0.222309 0.051 Uiso 1 1 calc R U . . .
C028 C -1.8104(5) 0.0765(3) 0.24589(18) 0.0409(7) Uani 1 1 d . . . . .
H028 H -1.843539 0.032142 0.278091 0.049 Uiso 1 1 calc R U . . .
C029 C -1.8636(6) 0.0234(3) 0.17081(19) 0.0479(8) Uani 1 1 d . . . . .
H029 H -1.933566 -0.057066 0.152319 0.057 Uiso 1 1 calc R U . . .
C02A C -1.2309(6) 0.1815(4) 0.2007(2) 0.0543(10) Uani 1 1 d . . . . .
H02A H -1.196075 0.224532 0.249799 0.065 Uiso 1 1 calc R U . . .
C02B C -1.9788(6) -0.1157(4) -0.1752(2) 0.0547(9) Uani 1 1 d . . . . .
H02B H -1.937269 -0.075236 -0.208470 0.066 Uiso 1 1 calc R U . . .
C02C C -1.2337(6) 0.1735(4) 0.0749(2) 0.0519(8) Uani 1 1 d . . . . .
H02C H -1.199297 0.211358 0.039746 0.062 Uiso 1 1 calc R U . . .
C02D C -1.7737(7) -0.4395(4) 0.1800(2) 0.0668(12) Uani 1 1 d . . . . .
H02D H -1.762162 -0.478672 0.215191 0.080 Uiso 1 1 calc R U . . .
C02E C -1.3079(6) 0.5205(3) 0.17025(19) 0.0462(8) Uani 1 1 d . . . . .
H02E H -1.340910 0.438659 0.151845 0.055 Uiso 1 1 calc R U . . .
C02F C -1.7325(6) -0.3177(4) 0.2011(2) 0.0587(11) Uani 1 1 d . . . . .
H02F H -1.694950 -0.275030 0.250196 0.070 Uiso 1 1 calc R U . . .
C02G C -1.3367(7) 0.0623(4) 0.1799(2) 0.0597(10) Uani 1 1 d . . . . .
H02G H -1.371866 0.024838 0.215088 0.072 Uiso 1 1 calc R U . . .
C02H C -1.5287(7) 0.2578(4) -0.0769(2) 0.0600(10) Uani 1 1 d . . . . .
H02H H -1.527559 0.214248 -0.043487 0.072 Uiso 1 1 calc R U . . .
C02I C -1.8033(7) -0.3238(4) 0.0750(2) 0.0584(10) Uani 1 1 d . . . . .
H02I H -1.810299 -0.284027 0.039813 0.070 Uiso 1 1 calc R U . . .
C02J C -2.0997(6) -0.2375(4) -0.0760(2) 0.0521(8) Uani 1 1 d . . . . .
H02J H -2.140424 -0.278096 -0.042664 0.062 Uiso 1 1 calc R U . . .
C02K C -1.3910(6) -0.0021(4) 0.1067(2) 0.0527(9) Uani 1 1 d . . . . .
H02K H -1.460399 -0.082738 0.093004 0.063 Uiso 1 1 calc R U . . .
C02L C -1.5379(7) 0.3859(4) -0.1763(2) 0.0627(11) Uani 1 1 d . . . . .
H02L H -1.541637 0.428950 -0.209808 0.075 Uiso 1 1 calc R U . . .
C02M C -1.5817(6) 0.2649(4) -0.2008(2) 0.0570(10) Uani 1 1 d . . . . .
H02M H -1.614355 0.226503 -0.250640 0.068 Uiso 1 1 calc R U . . .
C02N C -1.7059(6) 0.2109(3) 0.15018(19) 0.0473(8) Uani 1 1 d . . . . .
H02N H -1.669956 0.255298 0.118232 0.057 Uiso 1 1 calc R U . . .
C02O C -2.0887(6) -0.2350(4) -0.1999(2) 0.0545(9) Uani 1 1 d . . . . .
H02O H -2.123204 -0.273852 -0.249651 0.065 Uiso 1 1 calc R U . . .
C02P C -1.8318(7) -0.5031(4) 0.1072(2) 0.0558(10) Uani 1 1 d . . . . .
H02P H -1.860258 -0.584997 0.093521 0.067 Uiso 1 1 calc R U . . .
C02Q C -1.2612(6) 0.7115(3) 0.14915(19) 0.0489(8) Uani 1 1 d . . . . .
H02Q H -1.262469 0.757341 0.117175 0.059 Uiso 1 1 calc R U . . .
C02R C -2.1471(7) -0.2962(4) -0.1504(2) 0.0586(9) Uani 1 1 d . . . . .
H02R H -2.218083 -0.376636 -0.166955 0.070 Uiso 1 1 calc R U . . .
C02S C -1.5770(7) 0.2009(4) -0.1513(2) 0.0635(10) Uani 1 1 d . . . . .
H02S H -1.606264 0.119108 -0.167759 0.076 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
O001 H001 0.8200 . ?
O001 C010 1.395(3) . ?
O002 H002 0.8200 . ?
O002 C01H 1.432(3) . ?
O003 H003 0.8200 . ?
O003 C01E 1.395(3) . ?
O004 H004 0.8200 . ?
O004 C011 1.411(4) . ?
O005 H005 0.8200 . ?
O005 C01D 1.430(3) . ?
O006 H006 0.8200 . ?
O006 C00T 1.307(4) . ?
O007 H007 0.8200 . ?
O007 C00V 1.298(3) . ?
O008 H008 0.8200 . ?
O008 C00W 1.299(3) . ?
O009 H009 0.8200 . ?
O009 C015 1.412(4) . ?
O00A H00M 0.8200 . ?
O00A C00U 1.302(4) . ?
O00B C01K 1.249(4) . ?
O00C C00V 1.216(3) . ?
O00D C01C 1.252(4) . ?
O00E C00Y 1.260(4) . ?
O00F C01K 1.258(4) . ?
O00G C00X 1.244(4) . ?
O00H C00X 1.258(4) . ?
O00I C00W 1.218(3) . ?
O00J C00Y 1.245(4) . ?
O00K C01C 1.260(4) . ?
O00L C00T 1.202(4) . ?
O00M H00N 0.8200 . ?
O00M C016 1.406(4) . ?
O00N C00U 1.203(4) . ?
O00O H00O 0.8200 . ?
O00O C017 1.406(4) . ?
N00P H00A 0.8900 . ?
N00P H00B 0.8900 . ?
N00P H00C 0.8900 . ?
N00P C01B 1.454(4) . ?
N00Q H00D 0.8900 . ?
N00Q H00E 0.8900 . ?
N00Q H00F 0.8900 . ?
N00Q C019 1.457(4) . ?
N00R H00G 0.861(16) . ?
N00R H00H 0.861(16) . ?
N00R H00I 0.861(16) . ?
N00R C01J 1.462(3) . ?
N00S H00J 0.8900 . ?
N00S H00K 0.8900 . ?
N00S H00L 0.8900 . ?
N00S C018 1.465(3) . ?
C00T C017 1.523(3) . ?
C00U C016 1.523(3) . ?
C00V C01E 1.532(3) . ?
C00W C010 1.528(3) . ?
C00X C015 1.523(3) . ?
C00Y C011 1.521(3) . ?
N00Z N01G 1.252(5) . ?
N00Z C022 1.437(5) . ?
C010 H010 0.9800 . ?
C010 C015 1.535(4) . ?
C011 H011 0.9800 . ?
C011 C01E 1.537(4) . ?
N012 N01I 1.249(5) . ?
N012 C020 1.436(4) . ?
N013 N01F 1.252(5) . ?
N013 C023 1.430(4) . ?
N014 N01A 1.243(5) . ?
N014 C021 1.429(4) . ?
C015 H015 0.9800 . ?
C016 H016 0.9800 . ?
C016 C01H 1.516(4) . ?
C017 H017 0.9800 . ?
C017 C01D 1.512(4) . ?
C018 C01W 1.374(5) . ?
C018 C027 1.380(5) . ?
C019 C01X 1.374(5) . ?
C019 C028 1.394(4) . ?
N01A C025 1.426(4) . ?
C01B C01S 1.398(4) . ?
C01B C024 1.373(5) . ?
C01C C01D 1.534(3) . ?
C01D H01D 0.9800 . ?
C01E H01E 0.9800 . ?
N01F C01Y 1.423(4) . ?
N01G C026 1.424(4) . ?
C01H H01H 0.9800 . ?
C01H C01K 1.542(3) . ?
N01I C01Z 1.419(4) . ?
C01J C01M 1.383(5) . ?
C01J C01U 1.378(4) . ?
C01L H01L 0.9300 . ?
C01L C01W 1.389(4) . ?
C01L C025 1.392(5) . ?
C01M H01M 0.9300 . ?
C01M C01N 1.382(4) . ?
C01N H01N 0.9300 . ?
C01N C01Y 1.395(5) . ?
C01O H01O 0.9300 . ?
C01O C01Z 1.394(6) . ?
C01O C02L 1.377(5) . ?
C01P H01P 0.9300 . ?
C01P C01U 1.390(4) . ?
C01P C01Y 1.384(5) . ?
C01Q H01Q 0.9300 . ?
C01Q C026 1.399(6) . ?
C01Q C02B 1.372(5) . ?
C01R H01R 0.9300 . ?
C01R C02A 1.374(7) . ?
C01R C02C 1.393(5) . ?
C01S H01S 0.9300 . ?
C01S C02E 1.384(5) . ?
C01T H01T 0.9300 . ?
C01T C025 1.387(5) . ?
C01T C027 1.382(4) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C02F 1.365(7) . ?
C01V C02I 1.393(5) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C02N 1.390(5) . ?
C01Z C02H 1.377(6) . ?
C020 C02E 1.399(5) . ?
C020 C02Q 1.379(5) . ?
C021 C02I 1.380(6) . ?
C021 C02P 1.380(6) . ?
C022 C029 1.392(5) . ?
C022 C02N 1.383(5) . ?
C023 C02C 1.384(6) . ?
C023 C02K 1.381(6) . ?
C024 H024 0.9300 . ?
C024 C02Q 1.392(5) . ?
C026 C02J 1.376(6) . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C028 C029 1.393(4) . ?
C029 H029 0.9300 . ?
C02A H02A 0.9300 . ?
C02A C02G 1.379(7) . ?
C02B H02B 0.9300 . ?
C02B C02O 1.386(7) . ?
C02C H02C 0.9300 . ?
C02D H02D 0.9300 . ?
C02D C02F 1.384(7) . ?
C02D C02P 1.379(5) . ?
C02E H02E 0.9300 . ?
C02F H02F 0.9300 . ?
C02G H02G 0.9300 . ?
C02G C02K 1.387(5) . ?
C02H H02H 0.9300 . ?
C02H C02S 1.389(5) . ?
C02I H02I 0.9300 . ?
C02J H02J 0.9300 . ?
C02J C02R 1.394(5) . ?
C02K H02K 0.9300 . ?
C02L H02L 0.9300 . ?
C02L C02M 1.375(7) . ?
C02M H02M 0.9300 . ?
C02M C02S 1.378(7) . ?
C02N H02N 0.9300 . ?
C02O H02O 0.9300 . ?
C02O C02R 1.385(7) . ?
C02P H02P 0.9300 . ?
C02Q H02Q 0.9300 . ?
C02R H02R 0.9300 . ?
C02S H02S 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
C010 O001 H001 109.5 . . ?
C01H O002 H002 109.5 . . ?
C01E O003 H003 109.5 . . ?
C011 O004 H004 109.5 . . ?
C01D O005 H005 109.5 . . ?
C00T O006 H006 109.5 . . ?
C00V O007 H007 109.5 . . ?
C00W O008 H008 109.5 . . ?
C015 O009 H009 109.5 . . ?
C00U O00A H00M 109.5 . . ?
C016 O00M H00N 109.5 . . ?
C017 O00O H00O 109.5 . . ?
H00A N00P H00B 109.5 . . ?
H00A N00P H00C 109.5 . . ?
H00B N00P H00C 109.5 . . ?
C01B N00P H00A 109.5 . . ?
C01B N00P H00B 109.5 . . ?
C01B N00P H00C 109.5 . . ?
H00D N00Q H00E 109.5 . . ?
H00D N00Q H00F 109.5 . . ?
H00E N00Q H00F 109.5 . . ?
C019 N00Q H00D 109.5 . . ?
C019 N00Q H00E 109.5 . . ?
C019 N00Q H00F 109.5 . . ?
H00G N00R H00H 109.5 . . ?
H00G N00R H00I 109.5 . . ?
H00H N00R H00I 109.5 . . ?
C01J N00R H00G 109.5 . . ?
C01J N00R H00H 109.5 . . ?
C01J N00R H00I 109.5 . . ?
H00J N00S H00K 109.5 . . ?
H00J N00S H00L 109.5 . . ?
H00K N00S H00L 109.5 . . ?
C018 N00S H00J 109.5 . . ?
C018 N00S H00K 109.5 . . ?
C018 N00S H00L 109.5 . . ?
O006 C00T C017 113.5(2) . . ?
O00L C00T O006 124.9(3) . . ?
O00L C00T C017 121.7(3) . . ?
O00A C00U C016 113.5(2) . . ?
O00N C00U O00A 124.6(3) . . ?
O00N C00U C016 121.9(3) . . ?
O007 C00V C01E 114.9(2) . . ?
O00C C00V O007 124.6(2) . . ?
O00C C00V C01E 120.4(2) . . ?
O008 C00W C010 115.0(2) . . ?
O00I C00W O008 124.4(2) . . ?
O00I C00W C010 120.5(2) . . ?
O00G C00X O00H 126.1(3) . . ?
O00G C00X C015 117.1(3) . . ?
O00H C00X C015 116.8(2) . . ?
O00E C00Y C011 116.5(2) . . ?
O00J C00Y O00E 126.0(2) . . ?
O00J C00Y C011 117.5(3) . . ?
N01G N00Z C022 113.4(3) . . ?
O001 C010 C00W 114.4(2) . . ?
O001 C010 H010 108.2 . . ?
O001 C010 C015 111.7(2) . . ?
C00W C010 H010 108.2 . . ?
C00W C010 C015 106.1(2) . . ?
C015 C010 H010 108.2 . . ?
O004 C011 C00Y 110.4(2) . . ?
O004 C011 H011 108.9 . . ?
O004 C011 C01E 109.7(2) . . ?
C00Y C011 H011 108.9 . . ?
C00Y C011 C01E 110.0(2) . . ?
C01E C011 H011 108.9 . . ?
N01I N012 C020 113.6(3) . . ?
N01F N013 C023 113.6(3) . . ?
N01A N014 C021 113.7(3) . . ?
O009 C015 C00X 110.4(2) . . ?
O009 C015 C010 109.0(2) . . ?
O009 C015 H015 109.1 . . ?
C00X C015 C010 110.1(2) . . ?
C00X C015 H015 109.1 . . ?
C010 C015 H015 109.1 . . ?
O00M C016 C00U 110.7(2) . . ?
O00M C016 H016 108.5 . . ?
O00M C016 C01H 108.8(2) . . ?
C00U C016 H016 108.5 . . ?
C01H C016 C00U 111.7(2) . . ?
C01H C016 H016 108.5 . . ?
O00O C017 C00T 110.1(2) . . ?
O00O C017 H017 108.6 . . ?
O00O C017 C01D 108.6(2) . . ?
C00T C017 H017 108.6 . . ?
C01D C017 C00T 112.4(2) . . ?
C01D C017 H017 108.6 . . ?
C01W C018 N00S 119.6(3) . . ?
C01W C018 C027 121.8(3) . . ?
C027 C018 N00S 118.5(3) . . ?
C01X C019 N00Q 120.8(3) . . ?
C01X C019 C028 121.4(3) . . ?
C028 C019 N00Q 117.8(3) . . ?
N014 N01A C025 114.2(3) . . ?
C01S C01B N00P 117.8(3) . . ?
C024 C01B N00P 120.9(3) . . ?
C024 C01B C01S 121.3(3) . . ?
O00D C01C O00K 126.0(3) . . ?
O00D C01C C01D 116.0(2) . . ?
O00K C01C C01D 118.0(2) . . ?
O005 C01D C017 109.2(2) . . ?
O005 C01D C01C 110.0(2) . . ?
O005 C01D H01D 108.7 . . ?
C017 C01D C01C 111.5(2) . . ?
C017 C01D H01D 108.7 . . ?
C01C C01D H01D 108.7 . . ?
O003 C01E C00V 114.2(2) . . ?
O003 C01E C011 111.6(2) . . ?
O003 C01E H01E 108.2 . . ?
C00V C01E C011 106.1(2) . . ?
C00V C01E H01E 108.2 . . ?
C011 C01E H01E 108.2 . . ?
N013 N01F C01Y 114.1(3) . . ?
N00Z N01G C026 115.1(3) . . ?
O002 C01H C016 109.0(2) . . ?
O002 C01H H01H 108.9 . . ?
O002 C01H C01K 109.9(2) . . ?
C016 C01H H01H 108.9 . . ?
C016 C01H C01K 111.3(2) . . ?
C01K C01H H01H 108.9 . . ?
N012 N01I C01Z 115.1(3) . . ?
C01M C01J N00R 119.7(3) . . ?
C01U C01J N00R 118.6(3) . . ?
C01U C01J C01M 121.7(3) . . ?
O00B C01K O00F 126.4(3) . . ?
O00B C01K C01H 115.8(2) . . ?
O00F C01K C01H 117.8(2) . . ?
C01W C01L H01L 120.3 . . ?
C01W C01L C025 119.4(3) . . ?
C025 C01L H01L 120.3 . . ?
C01J C01M H01M 120.5 . . ?
C01N C01M C01J 119.1(3) . . ?
C01N C01M H01M 120.5 . . ?
C01M C01N H01N 120.0 . . ?
C01M C01N C01Y 120.1(3) . . ?
C01Y C01N H01N 120.0 . . ?
C01Z C01O H01O 120.5 . . ?
C02L C01O H01O 120.5 . . ?
C02L C01O C01Z 119.0(4) . . ?
C01U C01P H01P 120.0 . . ?
C01Y C01P H01P 120.0 . . ?
C01Y C01P C01U 120.1(3) . . ?
C026 C01Q H01Q 120.3 . . ?
C02B C01Q H01Q 120.3 . . ?
C02B C01Q C026 119.4(4) . . ?
C02A C01R H01R 119.7 . . ?
C02A C01R C02C 120.5(4) . . ?
C02C C01R H01R 119.7 . . ?
C01B C01S H01S 120.6 . . ?
C02E C01S C01B 118.8(3) . . ?
C02E C01S H01S 120.6 . . ?
C025 C01T H01T 120.0 . . ?
C027 C01T H01T 120.0 . . ?
C027 C01T C025 120.1(3) . . ?
C01J C01U C01P 119.1(3) . . ?
C01J C01U H01U 120.5 . . ?
C01P C01U H01U 120.5 . . ?
C02F C01V H01V 119.5 . . ?
C02F C01V C02I 121.0(4) . . ?
C02I C01V H01V 119.5 . . ?
C018 C01W C01L 119.3(3) . . ?
C018 C01W H01W 120.3 . . ?
C01L C01W H01W 120.3 . . ?
C019 C01X H01X 120.1 . . ?
C019 C01X C02N 119.8(3) . . ?
C02N C01X H01X 120.1 . . ?
C01N C01Y N01F 124.1(3) . . ?
C01P C01Y N01F 115.9(3) . . ?
C01P C01Y C01N 120.0(3) . . ?
C01O C01Z N01I 123.8(4) . . ?
C02H C01Z N01I 115.7(3) . . ?
C02H C01Z C01O 120.5(3) . . ?
C02E C020 N012 123.1(3) . . ?
C02Q C020 N012 116.3(3) . . ?
C02Q C020 C02E 120.5(3) . . ?
C02I C021 N014 115.3(4) . . ?
C02I C021 C02P 119.9(3) . . ?
C02P C021 N014 124.9(4) . . ?
C029 C022 N00Z 123.1(3) . . ?
C02N C022 N00Z 116.1(3) . . ?
C02N C022 C029 120.8(3) . . ?
C02C C023 N013 115.1(3) . . ?
C02K C023 N013 124.7(4) . . ?
C02K C023 C02C 120.2(3) . . ?
C01B C024 H024 120.1 . . ?
C01B C024 C02Q 119.8(3) . . ?
C02Q C024 H024 120.1 . . ?
C01L C025 N01A 123.9(3) . . ?
C01T C025 N01A 115.8(3) . . ?
C01T C025 C01L 120.3(3) . . ?
C01Q C026 N01G 123.7(4) . . ?
C02J C026 N01G 115.4(3) . . ?
C02J C026 C01Q 120.9(3) . . ?
C018 C027 C01T 119.0(3) . . ?
C018 C027 H027 120.5 . . ?
C01T C027 H027 120.5 . . ?
C019 C028 H028 120.6 . . ?
C029 C028 C019 118.7(3) . . ?
C029 C028 H028 120.6 . . ?
C022 C029 C028 119.7(3) . . ?
C022 C029 H029 120.1 . . ?
C028 C029 H029 120.1 . . ?
C01R C02A H02A 120.2 . . ?
C01R C02A C02G 119.7(3) . . ?
C02G C02A H02A 120.2 . . ?
C01Q C02B H02B 119.8 . . ?
C01Q C02B C02O 120.4(4) . . ?
C02O C02B H02B 119.8 . . ?
C01R C02C H02C 120.3 . . ?
C023 C02C C01R 119.4(4) . . ?
C023 C02C H02C 120.3 . . ?
C02F C02D H02D 119.7 . . ?
C02P C02D H02D 119.7 . . ?
C02P C02D C02F 120.5(4) . . ?
C01S C02E C020 120.0(3) . . ?
C01S C02E H02E 120.0 . . ?
C020 C02E H02E 120.0 . . ?
C01V C02F C02D 119.2(3) . . ?
C01V C02F H02F 120.4 . . ?
C02D C02F H02F 120.4 . . ?
C02A C02G H02G 119.8 . . ?
C02A C02G C02K 120.5(4) . . ?
C02K C02G H02G 119.8 . . ?
C01Z C02H H02H 120.3 . . ?
C01Z C02H C02S 119.4(4) . . ?
C02S C02H H02H 120.3 . . ?
C01V C02I H02I 120.3 . . ?
C021 C02I C01V 119.3(4) . . ?
C021 C02I H02I 120.3 . . ?
C026 C02J H02J 120.4 . . ?
C026 C02J C02R 119.1(3) . . ?
C02R C02J H02J 120.4 . . ?
C023 C02K C02G 119.7(4) . . ?
C023 C02K H02K 120.1 . . ?
C02G C02K H02K 120.1 . . ?
C01O C02L H02L 119.5 . . ?
C02M C02L C01O 121.0(4) . . ?
C02M C02L H02L 119.5 . . ?
C02L C02M H02M 120.2 . . ?
C02L C02M C02S 119.6(4) . . ?
C02S C02M H02M 120.2 . . ?
C01X C02N H02N 120.3 . . ?
C022 C02N C01X 119.5(3) . . ?
C022 C02N H02N 120.3 . . ?
C02B C02O H02O 120.0 . . ?
C02R C02O C02B 119.9(4) . . ?
C02R C02O H02O 120.0 . . ?
C021 C02P H02P 120.0 . . ?
C02D C02P C021 120.1(4) . . ?
C02D C02P H02P 120.0 . . ?
C020 C02Q C024 119.6(3) . . ?
C020 C02Q H02Q 120.2 . . ?
C024 C02Q H02Q 120.2 . . ?
C02J C02R H02R 119.9 . . ?
C02O C02R C02J 120.2(4) . . ?
C02O C02R H02R 119.9 . . ?
C02H C02S H02S 119.8 . . ?
C02M C02S C02H 120.4(4) . . ?
C02M C02S H02S 119.8 . . ?

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
O001 C010 C015 O009 -61.4(3) . . . . ?
O001 C010 C015 C00X 59.9(3) . . . . ?
O002 C01H C01K O00B -15.9(3) . . . . ?
O002 C01H C01K O00F 165.1(3) . . . . ?
O004 C011 C01E O003 -61.8(3) . . . . ?
O004 C011 C01E C00V 63.2(3) . . . . ?
O006 C00T C017 O00O 164.2(2) . . . . ?
O006 C00T C017 C01D 43.1(3) . . . . ?
O007 C00V C01E O003 18.9(4) . . . . ?
O007 C00V C01E C011 -104.4(3) . . . . ?
O008 C00W C010 O001 20.2(4) . . . . ?
O008 C00W C010 C015 -103.4(3) . . . . ?
O00A C00U C016 O00M 166.8(2) . . . . ?
O00A C00U C016 C01H 45.4(3) . . . . ?
O00C C00V C01E O003 -164.4(3) . . . . ?
O00C C00V C01E C011 72.2(3) . . . . ?
O00D C01C C01D O005 -15.9(3) . . . . ?
O00D C01C C01D C017 -137.2(3) . . . . ?
O00E C00Y C011 O004 -178.4(2) . . . . ?
O00E C00Y C011 C01E 60.4(3) . . . . ?
O00G C00X C015 O009 -1.3(4) . . . . ?
O00G C00X C015 C010 -121.7(3) . . . . ?
O00H C00X C015 O009 179.7(2) . . . . ?
O00H C00X C015 C010 59.3(3) . . . . ?
O00I C00W C010 O001 -163.5(3) . . . . ?
O00I C00W C010 C015 72.9(3) . . . . ?
O00J C00Y C011 O004 0.3(4) . . . . ?
O00J C00Y C011 C01E -120.9(3) . . . . ?
O00K C01C C01D O005 165.7(3) . . . . ?
O00K C01C C01D C017 44.4(3) . . . . ?
O00L C00T C017 O00O -16.8(4) . . . . ?
O00L C00T C017 C01D -138.0(3) . . . . ?
O00M C016 C01H O002 -72.3(3) . . . . ?
O00M C016 C01H C01K 49.1(3) . . . . ?
O00N C00U C016 O00M -14.6(4) . . . . ?
O00N C00U C016 C01H -135.9(3) . . . . ?
O00O C017 C01D O005 -72.1(3) . . . . ?
O00O C017 C01D C01C 49.7(3) . . . . ?
N00P C01B C01S C02E 179.9(3) . . . . ?
N00P C01B C024 C02Q 179.9(3) . . . . ?
N00Q C019 C01X C02N 178.6(3) . . . . ?
N00Q C019 C028 C029 -179.0(3) . . . . ?
N00R C01J C01M C01N -179.3(3) . . . . ?
N00R C01J C01U C01P 179.7(3) . . . . ?
N00S C018 C01W C01L 179.6(3) . . . . ?
N00S C018 C027 C01T -179.6(3) . . . . ?
C00T C017 C01D O005 50.0(3) . . . . ?
C00T C017 C01D C01C 171.7(2) . . . . ?
C00U C016 C01H O002 50.2(3) . . . . ?
C00U C016 C01H C01K 171.6(2) . . . . ?
C00W C010 C015 O009 63.9(3) . . . . ?
C00W C010 C015 C00X -174.9(2) . . . . ?
C00Y C011 C01E O003 59.8(3) . . . . ?
C00Y C011 C01E C00V -175.2(2) . . . . ?
N00Z N01G C026 C01Q 3.4(6) . . . . ?
N00Z N01G C026 C02J -177.3(4) . . . . ?
N00Z C022 C029 C028 178.1(3) . . . . ?
N00Z C022 C02N C01X -178.7(3) . . . . ?
N012 N01I C01Z C01O -8.0(6) . . . . ?
N012 N01I C01Z C02H 171.9(4) . . . . ?
N012 C020 C02E C01S 179.9(3) . . . . ?
N012 C020 C02Q C024 179.9(3) . . . . ?
N013 N01F C01Y C01N -0.8(5) . . . . ?
N013 N01F C01Y C01P 178.3(3) . . . . ?
N013 C023 C02C C01R -179.5(3) . . . . ?
N013 C023 C02K C02G -179.4(4) . . . . ?
N014 N01A C025 C01L -9.0(5) . . . . ?
N014 N01A C025 C01T 171.0(3) . . . . ?
N014 C021 C02I C01V 179.2(4) . . . . ?
N014 C021 C02P C02D 179.7(4) . . . . ?
C016 C01H C01K O00B -136.8(3) . . . . ?
C016 C01H C01K O00F 44.2(3) . . . . ?
C019 C01X C02N C022 0.4(5) . . . . ?
C019 C028 C029 C022 0.4(5) . . . . ?
N01A N014 C021 C02I -171.2(4) . . . . ?
N01A N014 C021 C02P 9.8(5) . . . . ?
C01B C01S C02E C020 -0.5(5) . . . . ?
C01B C024 C02Q C020 0.8(5) . . . . ?
N01F N013 C023 C02C 179.3(3) . . . . ?
N01F N013 C023 C02K 0.5(5) . . . . ?
N01G N00Z C022 C029 0.7(5) . . . . ?
N01G N00Z C022 C02N 178.3(4) . . . . ?
N01G C026 C02J C02R -179.0(3) . . . . ?
N01I N012 C020 C02E 7.7(5) . . . . ?
N01I N012 C020 C02Q -173.2(4) . . . . ?
N01I C01Z C02H C02S -178.2(3) . . . . ?
C01J C01M C01N C01Y -0.3(5) . . . . ?
C01M C01J C01U C01P 0.6(5) . . . . ?
C01M C01N C01Y N01F 179.3(3) . . . . ?
C01M C01N C01Y C01P 0.2(5) . . . . ?
C01O C01Z C02H C02S 1.6(6) . . . . ?
C01O C02L C02M C02S 0.2(7) . . . . ?
C01Q C026 C02J C02R 0.3(6) . . . . ?
C01Q C02B C02O C02R -1.5(7) . . . . ?
C01R C02A C02G C02K -0.8(7) . . . . ?
C01S C01B C024 C02Q -0.4(5) . . . . ?
C01U C01J C01M C01N -0.1(5) . . . . ?
C01U C01P C01Y N01F -178.9(3) . . . . ?
C01U C01P C01Y C01N 0.2(6) . . . . ?
C01W C018 C027 C01T -0.3(5) . . . . ?
C01W C01L C025 N01A 179.0(3) . . . . ?
C01W C01L C025 C01T -0.9(5) . . . . ?
C01X C019 C028 C029 -1.0(5) . . . . ?
C01Y C01P C01U C01J -0.6(5) . . . . ?
C01Z C01O C02L C02M 0.4(6) . . . . ?
C01Z C02H C02S C02M -1.0(7) . . . . ?
C020 N012 N01I C01Z -179.4(3) . . . . ?
C021 N014 N01A C025 180.0(3) . . . . ?
C022 N00Z N01G C026 -179.1(3) . . . . ?
C023 N013 N01F C01Y 179.7(3) . . . . ?
C024 C01B C01S C02E 0.2(5) . . . . ?
C025 C01L C01W C018 0.2(5) . . . . ?
C025 C01T C027 C018 -0.4(5) . . . . ?
C026 C01Q C02B C02O 0.8(6) . . . . ?
C026 C02J C02R C02O -1.0(6) . . . . ?
C027 C018 C01W C01L 0.4(5) . . . . ?
C027 C01T C025 N01A -179.0(3) . . . . ?
C027 C01T C025 C01L 1.0(6) . . . . ?
C028 C019 C01X C02N 0.6(5) . . . . ?
C029 C022 C02N C01X -1.0(6) . . . . ?
C02A C01R C02C C023 -1.3(6) . . . . ?
C02A C02G C02K C023 -1.1(6) . . . . ?
C02B C01Q C026 N01G 179.0(3) . . . . ?
C02B C01Q C026 C02J -0.2(6) . . . . ?
C02B C02O C02R C02J 1.6(7) . . . . ?
C02C C01R C02A C02G 2.0(6) . . . . ?
C02C C023 C02K C02G 1.8(6) . . . . ?
C02E C020 C02Q C024 -1.1(6) . . . . ?
C02F C01V C02I C021 1.5(6) . . . . ?
C02F C02D C02P C021 0.6(7) . . . . ?
C02I C01V C02F C02D -0.2(7) . . . . ?
C02I C021 C02P C02D 0.7(6) . . . . ?
C02K C023 C02C C01R -0.6(6) . . . . ?
C02L C01O C01Z N01I 178.5(4) . . . . ?
C02L C01O C01Z C02H -1.3(6) . . . . ?
C02L C02M C02S C02H 0.1(7) . . . . ?
C02N C022 C029 C028 0.6(6) . . . . ?
C02P C021 C02I C01V -1.7(6) . . . . ?
C02P C02D C02F C01V -0.8(7) . . . . ?
C02Q C020 C02E C01S 0.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.421
_oxdiff_exptl_absorpt_empirical_full_min 0.709
