# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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. 
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data_test_a_pl
_database_code_depnum_ccdc_archive 'CCDC 2247966'
loop_
_audit_author_name
_audit_author_address
'wang qifan'
;University
China
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-11-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H35 N2 O10'
_chemical_formula_sum            'C34 H35 N2 O10'
_chemical_formula_weight         631.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.780(2)
_cell_length_b                   13.421(2)
_cell_length_c                   17.928(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.60
_cell_angle_gamma                90
_cell_volume                     3061.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6729
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      58.79
_cell_measurement_theta_min      3.47
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    0.845
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.5297
_diffrn_reflns_av_unetI/netI     0.3533
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15612
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        58.786
_diffrn_reflns_theta_max         58.786
_diffrn_reflns_theta_min         3.474
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2130
_reflns_number_total             4182
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.2199
_refine_ls_R_factor_gt           0.1421
_refine_ls_restrained_S_all      1.203
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3449
_refine_ls_wR_factor_ref         0.4020
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H1-H30
 2.1 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C23(H23A,H23B), C21(H21A,H21B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), C7(H7), C34(H34), C3(H3), C13(H13), C27(H27), C26(H26),
 C33(H33), C32(H32), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C20(H20A,H20B,H20C)
;
_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
O5 O 0.4233(3) 0.4455(2) 0.2877(2) 0.0640(13) Uani 1 1 d . . . . .
O4 O 0.4307(3) 0.6043(2) 0.4527(2) 0.0674(14) Uani 1 1 d . . . . .
O2 O 0.7652(3) 0.6496(3) 0.4357(3) 0.0755(14) Uani 1 1 d . . . . .
O7 O -0.0334(4) 0.4500(3) 0.3262(3) 0.0859(17) Uani 1 1 d . . . . .
O1 O 0.6952(4) 0.8024(3) 0.6466(3) 0.0811(16) Uani 1 1 d . . . . .
O3 O 0.6181(4) 0.5234(3) 0.3374(3) 0.0864(16) Uani 1 1 d . . . . .
O9 O 0.6566(4) 0.3016(3) 0.1945(3) 0.0772(14) Uani 1 1 d . . . . .
N2 N 0.8108(4) 0.1706(3) 0.3738(3) 0.0670(17) Uani 1 1 d . . . . .
O8 O 0.0471(4) 0.3839(3) 0.2231(3) 0.0942(18) Uani 1 1 d . . . . .
O6 O 0.0787(4) 0.5567(3) 0.4549(3) 0.0905(17) Uani 1 1 d . . . . .
N1 N 0.7268(4) 0.2180(3) 0.3133(3) 0.0690(17) Uani 1 1 d . . . . .
H1 H 0.667177 0.222324 0.318064 0.083 Uiso 1 1 calc DR U . . .
O10 O 0.9872(4) 0.1309(3) 0.4256(3) 0.104(2) Uani 1 1 d . . . . .
C5 C 0.5978(5) 0.6223(3) 0.4417(3) 0.0607(18) Uani 1 1 d . . . . .
C12 C 0.2808(5) 0.5172(3) 0.3684(3) 0.0580(17) Uani 1 1 d . . . . .
C11 C 0.3912(5) 0.5435(3) 0.3866(3) 0.0596(18) Uani 1 1 d . . . . .
C10 C 0.4549(5) 0.5142(3) 0.3486(3) 0.0629(19) Uani 1 1 d . . . . .
C6 C 0.5295(4) 0.6427(3) 0.4811(3) 0.0542(15) Uani 1 1 d . . . . .
C17 C 0.2183(5) 0.4596(3) 0.3022(4) 0.0657(18) Uani 1 1 d . . . . .
H17 H 0.248046 0.433931 0.267658 0.079 Uiso 1 1 calc R U . . .
C4 C 0.6997(5) 0.6683(3) 0.4744(4) 0.0666(19) Uani 1 1 d . . . . .
C15 C 0.0684(5) 0.4752(4) 0.3386(4) 0.071(2) Uani 1 1 d . . . . .
C24 C 0.5619(5) 0.3198(4) 0.2121(3) 0.0619(16) Uani 1 1 d . . . . .
H24A H 0.579478 0.357904 0.261505 0.074 Uiso 1 1 calc R U . . .
H24B H 0.530328 0.257261 0.218023 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5620(5) 0.5521(3) 0.3739(4) 0.0637(18) Uani 1 1 d . . . . .
C7 C 0.5576(5) 0.7020(3) 0.5489(3) 0.066(2) Uani 1 1 d . . . . .
H7 H 0.510574 0.713103 0.573910 0.079 Uiso 1 1 calc R U . . .
C29 C 0.7863(5) 0.1332(3) 0.4399(3) 0.0617(17) Uani 1 1 d . . . . .
C14 C 0.1309(5) 0.5301(4) 0.4058(4) 0.0661(17) Uani 1 1 d . . . . .
C2 C 0.6555(5) 0.7443(3) 0.5791(3) 0.0640(19) Uani 1 1 d . . . . .
C16 C 0.1135(5) 0.4397(3) 0.2866(4) 0.0665(19) Uani 1 1 d . . . . .
C23 C 0.4872(5) 0.3778(4) 0.1408(4) 0.071(2) Uani 1 1 d . . . . .
H23A H 0.471191 0.338091 0.092320 0.086 Uiso 1 1 calc R U . . .
H23B H 0.522337 0.437930 0.134335 0.086 Uiso 1 1 calc R U . . .
C34 C 0.8443(5) 0.0531(4) 0.4881(4) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.900295 0.025010 0.478660 0.093 Uiso 1 1 calc R U . . .
C3 C 0.7257(5) 0.7284(3) 0.5420(4) 0.070(2) Uani 1 1 d . . . . .
H3 H 0.791465 0.758623 0.562953 0.084 Uiso 1 1 calc R U . . .
C28 C 0.9112(5) 0.1653(4) 0.3692(4) 0.076(2) Uani 1 1 d . . . . .
C13 C 0.2328(5) 0.5519(3) 0.4206(4) 0.069(2) Uani 1 1 d . . . . .
H13 H 0.271572 0.589981 0.465471 0.083 Uiso 1 1 calc R U . . .
C21 C 0.3920(5) 0.4866(3) 0.2085(3) 0.071(2) Uani 1 1 d . . . . .
H21A H 0.442983 0.536091 0.207860 0.085 Uiso 1 1 calc R U . . .
H21B H 0.324515 0.519340 0.194032 0.085 Uiso 1 1 calc R U . . .
C22 C 0.3841(5) 0.4070(4) 0.1484(3) 0.073(2) Uani 1 1 d . . . . .
H22A H 0.335104 0.428984 0.095872 0.087 Uiso 1 1 calc R U . . .
H22B H 0.354461 0.347985 0.162766 0.087 Uiso 1 1 calc R U . . .
C25 C 0.7371(6) 0.2546(4) 0.2517(4) 0.074(2) Uani 1 1 d . . . . .
C27 C 0.9142(6) 0.2046(4) 0.2978(5) 0.090(3) Uani 1 1 d . . . . .
H27 H 0.977177 0.200314 0.290375 0.108 Uiso 1 1 calc R U . . .
C8 C 0.8707(6) 0.6886(5) 0.4728(5) 0.092(3) Uani 1 1 d . . . . .
H8A H 0.909257 0.673024 0.439676 0.138 Uiso 1 1 calc R U . . .
H8B H 0.905183 0.659202 0.525253 0.138 Uiso 1 1 calc R U . . .
H8C H 0.867889 0.759627 0.478263 0.138 Uiso 1 1 calc R U . . .
C26 C 0.8322(6) 0.2481(4) 0.2394(5) 0.086(2) Uani 1 1 d . . . . .
H26 H 0.837817 0.272788 0.192721 0.103 Uiso 1 1 calc R U . . .
C33 C 0.8165(6) 0.0182(4) 0.5483(4) 0.081(2) Uani 1 1 d . . . . .
H33 H 0.854683 -0.033859 0.580563 0.097 Uiso 1 1 calc R U . . .
C32 C 0.7340(6) 0.0577(5) 0.5625(4) 0.090(3) Uani 1 1 d . . . . .
H32 H 0.716352 0.032644 0.603977 0.108 Uiso 1 1 calc R U . . .
C30 C 0.7037(5) 0.1731(4) 0.4553(4) 0.0745(19) Uani 1 1 d . . . . .
H30 H 0.666218 0.226487 0.424515 0.089 Uiso 1 1 calc DR U . . .
C1 C 0.6259(7) 0.8212(5) 0.6879(5) 0.092(3) Uani 1 1 d . . . . .
H1A H 0.564524 0.855799 0.652349 0.138 Uiso 1 1 calc R U . . .
H1B H 0.661447 0.861349 0.734818 0.138 Uiso 1 1 calc R U . . .
H1C H 0.605333 0.759108 0.704005 0.138 Uiso 1 1 calc R U . . .
C18 C 0.1405(6) 0.5960(5) 0.5321(4) 0.089(2) Uani 1 1 d . . . . .
H18A H 0.159630 0.663510 0.526440 0.134 Uiso 1 1 calc R U . . .
H18B H 0.202988 0.556565 0.556278 0.134 Uiso 1 1 calc R U . . .
H18C H 0.100839 0.594464 0.565943 0.134 Uiso 1 1 calc R U . . .
C19 C -0.1107(6) 0.5210(7) 0.2830(5) 0.109(3) Uani 1 1 d . . . . .
H19A H -0.112225 0.527755 0.229291 0.163 Uiso 1 1 calc R U . . .
H19B H -0.094016 0.584101 0.310168 0.163 Uiso 1 1 calc R U . . .
H19C H -0.178287 0.499125 0.280412 0.163 Uiso 1 1 calc R U . . .
C20 C 0.0866(7) 0.3484(6) 0.1659(5) 0.105(3) Uani 1 1 d . . . . .
H20A H 0.029348 0.325384 0.118695 0.158 Uiso 1 1 calc R U . . .
H20B H 0.134482 0.294478 0.189059 0.158 Uiso 1 1 calc R U . . .
H20C H 0.122677 0.401358 0.151305 0.158 Uiso 1 1 calc R U . . .
C31 C 0.6762(7) 0.1358(5) 0.5146(4) 0.098(3) Uani 1 1 d . . . . .
H31 H 0.619105 0.162116 0.523411 0.117 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C10 1.367(6) . ?
O5 C21 1.426(7) . ?
O4 C11 1.368(6) . ?
O4 C6 1.358(7) . ?
O2 C4 1.356(9) . ?
O2 C8 1.445(8) . ?
O7 C15 1.375(9) . ?
O7 C19 1.418(9) . ?
O1 C2 1.365(7) . ?
O1 C1 1.438(10) . ?
O3 C9 1.249(9) . ?
O9 C24 1.475(8) . ?
O9 C25 1.344(7) . ?
N2 N1 1.398(6) . ?
N2 C29 1.443(9) . ?
N2 C28 1.419(9) . ?
O8 C16 1.376(6) . ?
O8 C20 1.414(11) . ?
O6 C14 1.383(9) . ?
O6 C18 1.419(7) . ?
N1 H1 0.8600 . ?
N1 C25 1.266(10) . ?
O10 C28 1.232(7) . ?
C5 C6 1.404(9) . ?
C5 C4 1.437(9) . ?
C5 C9 1.466(8) . ?
C12 C11 1.471(9) . ?
C12 C17 1.401(7) . ?
C12 C13 1.414(10) . ?
C11 C10 1.359(11) . ?
C10 C9 1.459(10) . ?
C6 C7 1.378(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.388(10) . ?
C4 C3 1.384(9) . ?
C15 C14 1.391(8) . ?
C15 C16 1.388(11) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C23 1.512(7) . ?
C7 H7 0.9300 . ?
C7 C2 1.369(9) . ?
C29 C34 1.417(7) . ?
C29 C30 1.379(10) . ?
C14 C13 1.357(10) . ?
C2 C3 1.385(10) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C22 1.530(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.360(11) . ?
C3 H3 0.9300 . ?
C28 C27 1.398(11) . ?
C13 H13 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.491(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C25 C26 1.413(12) . ?
C27 H27 0.9300 . ?
C27 C26 1.344(9) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C26 H26 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.365(12) . ?
C32 H32 0.9300 . ?
C32 C31 1.394(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.354(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C31 H31 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
C10 O5 C21 114.6(3) . . ?
C6 O4 C11 124.1(6) . . ?
C4 O2 C8 116.5(5) . . ?
C15 O7 C19 115.4(5) . . ?
C2 O1 C1 115.9(6) . . ?
C25 O9 C24 117.0(6) . . ?
N1 N2 C29 114.2(6) . . ?
N1 N2 C28 120.9(6) . . ?
C28 N2 C29 124.9(5) . . ?
C16 O8 C20 117.6(7) . . ?
C14 O6 C18 116.9(6) . . ?
N2 N1 H1 119.5 . . ?
C25 N1 N2 121.0(6) . . ?
C25 N1 H1 119.5 . . ?
C6 C5 C4 116.8(5) . . ?
C6 C5 C9 117.7(6) . . ?
C4 C5 C9 125.4(7) . . ?
C17 C12 C11 124.5(7) . . ?
C17 C12 C13 116.8(6) . . ?
C13 C12 C11 118.8(5) . . ?
O4 C11 C12 111.6(6) . . ?
C10 C11 O4 119.2(6) . . ?
C10 C11 C12 129.2(5) . . ?
O5 C10 C9 117.1(7) . . ?
C11 C10 O5 121.8(6) . . ?
C11 C10 C9 121.0(5) . . ?
O4 C6 C5 120.4(4) . . ?
O4 C6 C7 116.9(6) . . ?
C7 C6 C5 122.8(6) . . ?
C12 C17 H17 119.0 . . ?
C16 C17 C12 122.0(7) . . ?
C16 C17 H17 119.0 . . ?
O2 C4 C5 116.8(5) . . ?
O2 C4 C3 123.9(6) . . ?
C3 C4 C5 119.4(8) . . ?
O7 C15 C14 121.6(8) . . ?
O7 C15 C16 119.9(5) . . ?
C16 C15 C14 118.4(7) . . ?
O9 C24 H24A 110.5 . . ?
O9 C24 H24B 110.5 . . ?
O9 C24 C23 106.0(5) . . ?
H24A C24 H24B 108.7 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
O3 C9 C5 123.6(6) . . ?
O3 C9 C10 119.1(5) . . ?
C10 C9 C5 117.4(7) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 C6 119.2(7) . . ?
C2 C7 H7 120.4 . . ?
C34 C29 N2 120.6(7) . . ?
C30 C29 N2 120.1(5) . . ?
C30 C29 C34 119.3(7) . . ?
O6 C14 C15 112.8(6) . . ?
C13 C14 O6 125.0(5) . . ?
C13 C14 C15 122.2(8) . . ?
O1 C2 C7 125.9(7) . . ?
O1 C2 C3 113.4(6) . . ?
C7 C2 C3 120.7(5) . . ?
O8 C16 C17 125.5(7) . . ?
O8 C16 C15 114.6(6) . . ?
C17 C16 C15 119.9(5) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C24 C23 C22 114.2(6) . . ?
H23A C23 H23B 107.6 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C29 C34 H34 120.7 . . ?
C33 C34 C29 118.6(7) . . ?
C33 C34 H34 120.7 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
O10 C28 N2 120.7(7) . . ?
O10 C28 C27 125.3(8) . . ?
C27 C28 N2 114.0(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
O5 C21 C22 110.6(4) . . ?
H21A C21 H21B 108.1 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C23 C22 H22A 108.3 . . ?
C23 C22 H22B 108.3 . . ?
C21 C22 C23 115.8(5) . . ?
C21 C22 H22A 108.3 . . ?
C21 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
O9 C25 C26 117.0(7) . . ?
N1 C25 O9 120.7(8) . . ?
N1 C25 C26 122.3(6) . . ?
C28 C27 H27 117.8 . . ?
C26 C27 C28 124.5(9) . . ?
C26 C27 H27 117.8 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C25 C26 H26 121.4 . . ?
C27 C26 C25 117.2(9) . . ?
C27 C26 H26 121.4 . . ?
C34 C33 H33 119.2 . . ?
C34 C33 C32 121.5(6) . . ?
C32 C33 H33 119.2 . . ?
C33 C32 H32 120.1 . . ?
C33 C32 C31 119.8(9) . . ?
C31 C32 H32 120.1 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 120.9(6) . . ?
C31 C30 H30 119.5 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 H19A 109.5 . . ?
O7 C19 H19B 109.5 . . ?
O7 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 H31 120.1 . . ?
C30 C31 C32 119.7(9) . . ?
C30 C31 H31 120.1 . . ?

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
O5 C10 C9 O3 2.5(7) . . . . ?
O5 C10 C9 C5 -177.3(4) . . . . ?
O5 C21 C22 C23 -83.2(7) . . . . ?
O4 C11 C10 O5 173.1(3) . . . . ?
O4 C11 C10 C9 -4.3(7) . . . . ?
O4 C6 C7 C2 -178.7(4) . . . . ?
O2 C4 C3 C2 -179.7(5) . . . . ?
O7 C15 C14 O6 -1.4(7) . . . . ?
O7 C15 C14 C13 177.2(5) . . . . ?
O7 C15 C16 O8 2.7(7) . . . . ?
O7 C15 C16 C17 -175.7(4) . . . . ?
O1 C2 C3 C4 177.8(4) . . . . ?
O9 C24 C23 C22 -178.4(4) . . . . ?
O9 C25 C26 C27 177.5(5) . . . . ?
N2 N1 C25 O9 -178.8(4) . . . . ?
N2 N1 C25 C26 1.4(7) . . . . ?
N2 C29 C34 C33 -178.0(5) . . . . ?
N2 C29 C30 C31 176.8(5) . . . . ?
N2 C28 C27 C26 2.9(8) . . . . ?
O6 C14 C13 C12 177.0(5) . . . . ?
N1 N2 C29 C34 155.4(4) . . . . ?
N1 N2 C29 C30 -22.6(6) . . . . ?
N1 N2 C28 O10 173.9(4) . . . . ?
N1 N2 C28 C27 -4.3(6) . . . . ?
N1 C25 C26 C27 -2.8(8) . . . . ?
O10 C28 C27 C26 -175.1(5) . . . . ?
C5 C6 C7 C2 0.9(7) . . . . ?
C5 C4 C3 C2 0.5(7) . . . . ?
C12 C11 C10 O5 -5.2(8) . . . . ?
C12 C11 C10 C9 177.4(4) . . . . ?
C12 C17 C16 O8 -179.9(5) . . . . ?
C12 C17 C16 C15 -1.7(8) . . . . ?
C11 O4 C6 C5 1.0(6) . . . . ?
C11 O4 C6 C7 -179.4(4) . . . . ?
C11 C12 C17 C16 -177.9(4) . . . . ?
C11 C12 C13 C14 179.5(4) . . . . ?
C11 C10 C9 O3 -179.9(5) . . . . ?
C11 C10 C9 C5 0.3(7) . . . . ?
C10 O5 C21 C22 166.3(6) . . . . ?
C6 O4 C11 C12 -177.6(4) . . . . ?
C6 O4 C11 C10 3.8(6) . . . . ?
C6 C5 C4 O2 -179.2(4) . . . . ?
C6 C5 C4 C3 0.6(6) . . . . ?
C6 C5 C9 O3 -175.4(5) . . . . ?
C6 C5 C9 C10 4.3(6) . . . . ?
C6 C7 C2 O1 -178.3(4) . . . . ?
C6 C7 C2 C3 0.3(7) . . . . ?
C17 C12 C11 O4 177.1(4) . . . . ?
C17 C12 C11 C10 -4.5(8) . . . . ?
C17 C12 C13 C14 -0.4(7) . . . . ?
C4 C5 C6 O4 178.2(3) . . . . ?
C4 C5 C6 C7 -1.4(7) . . . . ?
C4 C5 C9 O3 1.0(8) . . . . ?
C4 C5 C9 C10 -179.2(4) . . . . ?
C15 C14 C13 C12 -1.4(8) . . . . ?
C24 O9 C25 N1 7.8(7) . . . . ?
C24 O9 C25 C26 -172.4(5) . . . . ?
C24 C23 C22 C21 71.7(6) . . . . ?
C9 C5 C6 O4 -5.0(6) . . . . ?
C9 C5 C6 C7 175.4(4) . . . . ?
C9 C5 C4 O2 4.3(7) . . . . ?
C9 C5 C4 C3 -175.9(4) . . . . ?
C7 C2 C3 C4 -1.0(8) . . . . ?
C29 N2 N1 C25 179.9(4) . . . . ?
C29 N2 C28 O10 -3.4(7) . . . . ?
C29 N2 C28 C27 178.4(4) . . . . ?
C29 C34 C33 C32 0.7(9) . . . . ?
C29 C30 C31 C32 1.9(10) . . . . ?
C14 C15 C16 O8 178.3(5) . . . . ?
C14 C15 C16 C17 -0.1(8) . . . . ?
C16 C15 C14 O6 -176.9(5) . . . . ?
C16 C15 C14 C13 1.7(8) . . . . ?
C34 C29 C30 C31 -1.2(8) . . . . ?
C34 C33 C32 C31 -0.1(10) . . . . ?
C28 N2 N1 C25 2.3(6) . . . . ?
C28 N2 C29 C34 -27.2(6) . . . . ?
C28 N2 C29 C30 154.9(5) . . . . ?
C28 C27 C26 C25 0.4(8) . . . . ?
C13 C12 C11 O4 -2.8(6) . . . . ?
C13 C12 C11 C10 175.6(5) . . . . ?
C13 C12 C17 C16 1.9(7) . . . . ?
C21 O5 C10 C11 102.0(6) . . . . ?
C21 O5 C10 C9 -80.5(6) . . . . ?
C25 O9 C24 C23 177.0(4) . . . . ?
C8 O2 C4 C5 -174.6(4) . . . . ?
C8 O2 C4 C3 5.6(8) . . . . ?
C33 C32 C31 C30 -1.2(10) . . . . ?
C30 C29 C34 C33 -0.1(7) . . . . ?
C1 O1 C2 C7 -1.1(7) . . . . ?
C1 O1 C2 C3 -179.8(5) . . . . ?
C18 O6 C14 C15 168.3(5) . . . . ?
C18 O6 C14 C13 -10.1(8) . . . . ?
C19 O7 C15 C14 88.2(8) . . . . ?
C19 O7 C15 C16 -96.3(7) . . . . ?
C20 O8 C16 C17 -4.0(8) . . . . ?
C20 O8 C16 C15 177.7(5) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT020_test_a_pl           
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.530 Report
RESPONSE:  The cultivated crystal is of poor quality, small volume and
 weak diffraction ability. In addition, liquid nitrogen was not used
 for cooling during the test.
;
_vrf_PLAT029_test_a_pl           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.956 Why?  
RESPONSE: The low data resolution is due to the short exposure time
 and the weak diffraction of the crystal itself.
;
_vrf_PLAT084_test_a_pl           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.40 Report
RESPONSE: The cultivated crystal is of poor quality, small volume and
 weak diffraction ability.
;
# start Validation Reply Form
_vrf_RINTA01_test_a_pl           
;
PROBLEM: The value of Rint is greater than 0.25
RESPONSE: The cultivated crystal is of poor quality, small volume and
 weak diffraction ability. In addition, liquid nitrogen was not used
 for cooling during the test.
;
_vrf_THETM01_test_a_pl           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The low data resolution is due to the short exposure time
 and the weak diffraction of the crystal itself.
;
