# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_CTC-1OH
_database_code_depnum_ccdc_archive 'CCDC 2268398'
loop_
_audit_author_name
_audit_author_address
'Jia-Qi Pan and Jie Zhang'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2023-07-19 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_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        CTC-1OH
_chemical_formula_moiety         
'C20 H18 N2 O2, 4(H2 O), 2(C8 H5 O5), C4 H3 O2.5'
_chemical_formula_sum            'C40 H39 N2 O18.50'
_chemical_formula_weight         843.73
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.2694(6)
_cell_length_b                   8.7155(7)
_cell_length_c                   26.765(2)
_cell_angle_alpha                87.121(6)
_cell_angle_beta                 85.505(6)
_cell_angle_gamma                80.356(7)
_cell_volume                     1894.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3811
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.0720
_cell_measurement_theta_min      4.0470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             882
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22553
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.484
_diffrn_reflns_theta_min         3.361
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5579
_reflns_number_total             9057
_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 1.5 (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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         9057
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0551
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0705P)²+0.3770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1637
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13
 0.82 with sigma of 0.01
3. Restrained planarity
 H15A, O15, C39, C38
 with sigma of 0.1
 O11, O12, C33, C34, C35, C36
 with sigma of 0.1
 O9, C29, C30, C32, C34
 with sigma of 0.1
 O3, O4, C21, C22, C23, C24
 with sigma of 0.1
 O13, O14, C37, C38, C39, C40
 with sigma of 0.1
 O13, C37, C38, C40
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: O15(0.5)
6.a Riding coordinates:
 O3W(H3WA,H3WB)
6.b Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB)
6.c Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
6.d Aromatic/amide H refined with riding coordinates:
 C1(H1B), C2(H2), C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C26(H26),
  C31(H31), C33(H33), C34(H34), C40(H40)
6.e Tetrahedral OH refined with riding coordinates:
 O15(H15A)
6.f Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A), O5(H5), O10(H10A), O11(H11A)
;
_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



C1 C 1.1622(3) 0.8111(3) 0.53821(8) 0.0618(6) Uani 1 1 d . . . . .
H1B H 1.088263 0.847866 0.514189 0.074 Uiso 1 1 calc R U . . .
C2 C 1.3542(3) 0.6148(3) 0.56849(8) 0.0553(5) Uani 1 1 d . . . . .
H2 H 1.416247 0.516024 0.565129 0.066 Uiso 1 1 calc R U . . .
C3 C 1.1772(3) 0.9032(3) 0.57686(8) 0.0610(6) Uani 1 1 d . . . . .
H3 H 1.116142 1.002919 0.578443 0.073 Uiso 1 1 calc R U . . .
C4 C 1.3714(3) 0.7004(2) 0.60868(8) 0.0523(5) Uani 1 1 d . . . . .
H4 H 1.443079 0.658418 0.632787 0.063 Uiso 1 1 calc R U . . .
C5 C 1.2833(2) 0.8482(2) 0.61365(7) 0.0434(4) Uani 1 1 d . . . . .
C6 C 1.2972(2) 0.9467(2) 0.65538(7) 0.0475(5) Uani 1 1 d . . . . .
H6 H 1.240602 1.048302 0.653746 0.057 Uiso 1 1 calc R U . . .
C7 C 1.3818(2) 0.9057(2) 0.69502(7) 0.0466(5) Uani 1 1 d . . . . .
H7 H 1.438956 0.804399 0.696843 0.056 Uiso 1 1 calc R U . . .
C8 C 1.3937(2) 1.0057(2) 0.73630(7) 0.0407(4) Uani 1 1 d . . . . .
C9 C 1.2946(2) 1.1490(2) 0.74263(7) 0.0483(5) Uani 1 1 d . . . . .
H9 H 1.216423 1.185020 0.719778 0.058 Uiso 1 1 calc R U . . .
C10 C 1.5078(3) 0.9592(3) 0.77168(7) 0.0524(5) Uani 1 1 d . . . . .
H10 H 1.576419 0.863337 0.769184 0.063 Uiso 1 1 calc R U . . .
C11 C 1.3099(2) 1.2383(2) 0.78188(8) 0.0492(5) Uani 1 1 d . . . . .
H11 H 1.241288 1.333660 0.785687 0.059 Uiso 1 1 calc R U . . .
C12 C 1.5203(3) 1.0523(3) 0.80998(8) 0.0527(5) Uani 1 1 d . . . . .
H12 H 1.598266 1.019571 0.833151 0.063 Uiso 1 1 calc R U . . .
C13 C 1.4417(3) 1.2917(3) 0.85623(8) 0.0573(5) Uani 1 1 d . . . . .
H13A H 1.377851 1.393894 0.850063 0.069 Uiso 1 1 calc R U . . .
H13B H 1.556289 1.303922 0.855728 0.069 Uiso 1 1 calc R U . . .
C14 C 1.3891(2) 1.2318(2) 0.90759(7) 0.0441(4) Uani 1 1 d . . . . .
C15 C 1.2785(3) 1.1307(3) 0.91665(8) 0.0534(5) Uani 1 1 d . . . . .
H15 H 1.234923 1.092037 0.889827 0.064 Uiso 1 1 calc R U . . .
C16 C 1.4502(3) 1.2897(3) 0.94775(8) 0.0576(6) Uani 1 1 d . . . . .
H16 H 1.523686 1.359704 0.942169 0.069 Uiso 1 1 calc R U . . .
C17 C 1.2311(3) 1.0858(3) 0.96505(7) 0.0508(5) Uani 1 1 d . . . . .
H17 H 1.156569 1.016784 0.970631 0.061 Uiso 1 1 calc R U . . .
C18 C 1.4039(3) 1.2454(3) 0.99597(8) 0.0573(6) Uani 1 1 d . . . . .
H18 H 1.447347 1.284823 1.022695 0.069 Uiso 1 1 calc R U . . .
C19 C 1.2941(2) 1.1434(2) 1.00517(7) 0.0419(4) Uani 1 1 d . . . . .
C20 C 1.2472(2) 1.0986(2) 1.05779(7) 0.0473(5) Uani 1 1 d . . . . .
C21 C 1.6347(2) 1.1178(2) 0.58990(7) 0.0477(5) Uani 1 1 d . . . . .
C22 C 1.6726(2) 1.1851(2) 0.63658(7) 0.0394(4) Uani 1 1 d . . . . .
C23 C 1.5668(2) 1.3107(2) 0.65511(7) 0.0447(4) Uani 1 1 d . . . . .
H23 H 1.472548 1.350402 0.638844 0.054 Uiso 1 1 calc R U . . .
C24 C 1.8107(2) 1.1220(2) 0.66129(7) 0.0468(5) Uani 1 1 d . . . . .
H24 H 1.881432 1.035618 0.648991 0.056 Uiso 1 1 calc R U . . .
C25 C 1.6000(2) 1.3790(2) 0.69817(7) 0.0414(4) Uani 1 1 d . . . . .
C26 C 1.8420(2) 1.1888(2) 0.70430(7) 0.0451(5) Uani 1 1 d . . . . .
H26 H 1.934156 1.145769 0.721137 0.054 Uiso 1 1 calc R U . . .
C27 C 1.7401(2) 1.3179(2) 0.72300(6) 0.0373(4) Uani 1 1 d . . . . .
C28 C 1.7799(2) 1.3927(2) 0.76857(7) 0.0446(5) Uani 1 1 d . . . . .
C29 C 0.8902(3) 0.4418(2) 0.56504(7) 0.0470(5) Uani 1 1 d . . . . .
C30 C 0.9241(2) 0.5155(2) 0.61165(7) 0.0390(4) Uani 1 1 d . . . . .
C31 C 0.8204(2) 0.6440(2) 0.63038(7) 0.0472(5) Uani 1 1 d . . . . .
H31 H 0.728996 0.687281 0.613239 0.057 Uiso 1 1 calc R U . . .
C32 C 1.0598(2) 0.4527(2) 0.63793(7) 0.0434(4) Uani 1 1 d . . . . .
C33 C 0.8494(2) 0.7094(2) 0.67388(7) 0.0469(5) Uani 1 1 d . . . . .
H33 H 0.778342 0.796023 0.685868 0.056 Uiso 1 1 calc R U . . .
C34 C 1.0900(2) 0.5192(2) 0.68146(7) 0.0450(4) Uani 1 1 d . . . . .
H34 H 1.182377 0.477866 0.698423 0.054 Uiso 1 1 calc R U . . .
C35 C 0.9846(2) 0.6456(2) 0.69964(7) 0.0405(4) Uani 1 1 d . . . . .
C36 C 1.0153(2) 0.7179(2) 0.74655(7) 0.0459(5) Uani 1 1 d . . . . .
C37 C 0.9168(3) 1.4044(3) 0.90529(8) 0.0565(5) Uani 1 1 d . U . . .
C38 C 0.9616(2) 1.4556(2) 0.95418(7) 0.0472(5) Uani 1 1 d . U . . .
C39 C 0.8962(3) 1.3920(3) 0.99832(8) 0.0548(5) Uani 1 1 d . U . . .
C40 C 1.0651(3) 1.5623(3) 0.95630(8) 0.0554(5) Uani 1 1 d . . . . .
H40 H 1.109583 1.604108 0.926733 0.067 Uiso 1 1 calc R U . . .
O1 O 1.1290(2) 1.0161(2) 1.06310(6) 0.0727(5) Uani 1 1 d . . . . .
H1 H 1.113559 0.990753 1.092785 0.109 Uiso 1 1 calc R U . . .
O2 O 1.3108(2) 1.1341(2) 1.09345(6) 0.0725(5) Uani 1 1 d . . . . .
O3 O 1.7354(2) 0.9928(2) 0.57707(7) 0.0773(5) Uani 1 1 d . . . . .
H3A H 1.698088 0.951528 0.554672 0.116 Uiso 1 1 calc R U . . .
O4 O 1.5225(2) 1.1759(2) 0.56570(7) 0.0846(6) Uani 1 1 d . . . . .
O5 O 1.49343(19) 1.50247(18) 0.71523(6) 0.0647(4) Uani 1 1 d . . . . .
H5 H 1.526953 1.533317 0.740325 0.097 Uiso 1 1 calc R U . . .
O6 O 1.91013(19) 1.33658(19) 0.78840(5) 0.0604(4) Uani 1 1 d . . . . .
O7 O 1.6800(2) 1.50852(18) 0.78408(5) 0.0612(4) Uani 1 1 d . . . . .
O8 O 0.9838(2) 0.32091(19) 0.55183(6) 0.0673(4) Uani 1 1 d . . . . .
O9 O 0.76892(19) 0.50386(18) 0.54126(5) 0.0592(4) Uani 1 1 d . . . . .
O10 O 1.16623(19) 0.32795(19) 0.62188(7) 0.0691(5) Uani 1 1 d . . . . .
H10A H 1.135405 0.297893 0.596238 0.104 Uiso 1 1 calc R U . . .
O11 O 1.1418(2) 0.6424(2) 0.76875(6) 0.0701(5) Uani 1 1 d . . . . .
H11A H 1.156129 0.689108 0.793449 0.105 Uiso 1 1 calc R U . . .
O12 O 0.9311(2) 0.83401(19) 0.76240(6) 0.0714(5) Uani 1 1 d . . . . .
O13 O 0.9912(2) 1.4626(2) 0.86618(6) 0.0734(5) Uani 1 1 d D . . . .
H13 H 0.948(4) 1.426(4) 0.8433(10) 0.130(14) Uiso 1 1 d D . . . .
O14 O 0.8216(2) 1.3143(2) 0.90300(6) 0.0797(5) Uani 1 1 d . . . . .
O15 O 0.8049(5) 1.2934(4) 1.00201(12) 0.0786(10) Uani 0.5 1 d . . P . .
H15A H 0.787478 1.269395 0.973926 0.118 Uiso 1 1 calc R U . . .
O1W O 1.0372(3) 0.9654(2) 1.16081(6) 0.0749(5) Uani 1 1 d G . . . .
H1WA H 1.054344 1.025922 1.182928 0.112 Uiso 1 1 d G U . . .
H1WB H 1.066716 0.874412 1.173309 0.112 Uiso 1 1 d G U . . .
O2W O 1.5300(2) 1.6482(2) 0.87030(7) 0.0770(5) Uani 1 1 d G . . . .
H2WA H 1.593766 1.614054 0.845484 0.116 Uiso 1 1 d G U . . .
H2WB H 1.578850 1.714354 0.882654 0.116 Uiso 1 1 d G U . . .
O3W O 1.2277(2) 0.7657(2) 0.84628(7) 0.0907(6) Uani 1 1 d . . . . .
H3WA H 1.217984 0.864226 0.842236 0.136 Uiso 1 1 d R U . . .
H3WB H 1.319174 0.738956 0.859356 0.136 Uiso 1 1 d R U . . .
O4W O 1.3261(3) 1.1774(2) 0.48996(8) 0.0908(7) Uani 1 1 d G . . . .
H4WA H 1.394451 1.171807 0.512320 0.136 Uiso 1 1 d G U . . .
H4WB H 1.286983 1.272396 0.483682 0.136 Uiso 1 1 d G U . . .
N1 N 1.2504(2) 0.6712(2) 0.53439(6) 0.0491(4) Uani 1 1 d . . . . .
H1A H 1.242(3) 0.598(3) 0.5053(11) 0.086(8) Uiso 1 1 d . . . . .
N2 N 1.4225(2) 1.19025(19) 0.81491(6) 0.0446(4) Uani 1 1 d . . . . .

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.8200 . ?
O1 C20 1.302(2) . ?
O2 C20 1.202(2) . ?
N1 C1 1.316(3) . ?
N1 C2 1.322(3) . ?
N1 H1A 1.05(3) . ?
N2 C11 1.336(3) . ?
N2 C12 1.338(3) . ?
N2 C13 1.484(2) . ?
C1 H1B 0.9300 . ?
C1 C3 1.367(3) . ?
C2 H2 0.9300 . ?
C2 C4 1.369(3) . ?
C3 H3 0.9300 . ?
C3 C5 1.384(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 C6 1.465(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.318(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.460(3) . ?
C8 C9 1.385(3) . ?
C8 C10 1.387(3) . ?
C9 H9 0.9300 . ?
C9 C11 1.364(3) . ?
C10 H10 0.9300 . ?
C10 C12 1.360(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.504(3) . ?
C14 C15 1.373(3) . ?
C14 C16 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C17 1.380(3) . ?
C16 H16 0.9300 . ?
C16 C18 1.372(3) . ?
C17 H17 0.9300 . ?
C17 C19 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.374(3) . ?
C19 C20 1.482(3) . ?
O1W H1WA 0.8478 . ?
O1W H1WB 0.8492 . ?
O2W H2WA 0.8487 . ?
O2W H2WB 0.8503 . ?
O3 H3A 0.8200 . ?
O3 C21 1.299(2) . ?
O4 C21 1.200(2) . ?
O5 H5 0.8200 . ?
O5 C25 1.346(2) . ?
O6 C28 1.252(2) . ?
O7 C28 1.258(2) . ?
C21 C22 1.483(3) . ?
C22 C23 1.370(3) . ?
C22 C24 1.384(3) . ?
C23 H23 0.9300 . ?
C23 C25 1.390(3) . ?
C24 H24 0.9300 . ?
C24 C26 1.377(3) . ?
C25 C27 1.394(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.379(3) . ?
C27 C28 1.495(2) . ?
O3W H3WA 0.8513 . ?
O3W H3WB 0.8505 . ?
O4W H4WA 0.8488 . ?
O4W H4WB 0.8502 . ?
O8 C29 1.247(2) . ?
O9 C29 1.260(2) . ?
O10 H10A 0.8200 . ?
O10 C32 1.345(2) . ?
O11 H11A 0.8200 . ?
O11 C36 1.307(2) . ?
O12 C36 1.204(2) . ?
C29 C30 1.498(3) . ?
C30 C31 1.382(3) . ?
C30 C32 1.390(3) . ?
C31 H31 0.9300 . ?
C31 C33 1.376(3) . ?
C32 C34 1.385(3) . ?
C33 H33 0.9300 . ?
C33 C35 1.381(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(3) . ?
C35 C36 1.490(3) . ?
O13 C37 1.297(3) . ?
O13 H13 0.835(10) . ?
O14 C37 1.208(3) . ?
O15 H15A 0.8200 . ?
O15 C39 1.231(4) . ?
C37 C38 1.496(3) . ?
C38 C39 1.389(3) . ?
C38 C40 1.371(3) . ?
C39 C40 1.374(3) 2_787 ?
C40 H40 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
C20 O1 H1 109.5 . . ?
C1 N1 C2 120.70(18) . . ?
C1 N1 H1A 123.0(14) . . ?
C2 N1 H1A 116.3(14) . . ?
C11 N2 C12 119.91(16) . . ?
C11 N2 C13 119.96(18) . . ?
C12 N2 C13 120.11(17) . . ?
N1 C1 H1B 119.4 . . ?
N1 C1 C3 121.18(19) . . ?
C3 C1 H1B 119.4 . . ?
N1 C2 H2 119.7 . . ?
N1 C2 C4 120.68(19) . . ?
C4 C2 H2 119.7 . . ?
C1 C3 H3 120.0 . . ?
C1 C3 C5 120.0(2) . . ?
C5 C3 H3 120.0 . . ?
C2 C4 H4 119.8 . . ?
C2 C4 C5 120.43(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C5 C6 119.77(18) . . ?
C4 C5 C3 116.97(18) . . ?
C4 C5 C6 123.25(17) . . ?
C5 C6 H6 116.8 . . ?
C7 C6 C5 126.50(18) . . ?
C7 C6 H6 116.8 . . ?
C6 C7 H7 117.2 . . ?
C6 C7 C8 125.63(18) . . ?
C8 C7 H7 117.2 . . ?
C9 C8 C7 123.07(17) . . ?
C9 C8 C10 116.53(17) . . ?
C10 C8 C7 120.40(17) . . ?
C8 C9 H9 119.5 . . ?
C11 C9 C8 120.97(18) . . ?
C11 C9 H9 119.5 . . ?
C8 C10 H10 119.7 . . ?
C12 C10 C8 120.66(19) . . ?
C12 C10 H10 119.7 . . ?
N2 C11 C9 120.75(18) . . ?
N2 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
N2 C12 C10 121.17(18) . . ?
N2 C12 H12 119.4 . . ?
C10 C12 H12 119.4 . . ?
N2 C13 H13A 108.7 . . ?
N2 C13 H13B 108.7 . . ?
N2 C13 C14 114.41(17) . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C15 C14 C13 124.22(17) . . ?
C15 C14 C16 118.71(19) . . ?
C16 C14 C13 116.97(18) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C17 120.89(18) . . ?
C17 C15 H15 119.6 . . ?
C14 C16 H16 119.6 . . ?
C18 C16 C14 120.8(2) . . ?
C18 C16 H16 119.6 . . ?
C15 C17 H17 120.0 . . ?
C19 C17 C15 120.05(19) . . ?
C19 C17 H17 120.0 . . ?
C16 C18 H18 119.7 . . ?
C16 C18 C19 120.69(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C19 C20 122.09(18) . . ?
C18 C19 C17 118.89(18) . . ?
C18 C19 C20 119.02(17) . . ?
O1 C20 C19 114.65(17) . . ?
O2 C20 O1 121.32(19) . . ?
O2 C20 C19 124.03(19) . . ?
H1WA O1W H1WB 104.7 . . ?
H2WA O2W H2WB 104.4 . . ?
C21 O3 H3A 109.5 . . ?
C25 O5 H5 109.5 . . ?
O3 C21 C22 114.11(16) . . ?
O4 C21 O3 123.15(19) . . ?
O4 C21 C22 122.73(18) . . ?
C23 C22 C21 118.48(16) . . ?
C23 C22 C24 120.46(17) . . ?
C24 C22 C21 121.06(17) . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C25 120.16(16) . . ?
C25 C23 H23 119.9 . . ?
C22 C24 H24 120.4 . . ?
C26 C24 C22 119.19(17) . . ?
C26 C24 H24 120.4 . . ?
O5 C25 C23 118.50(16) . . ?
O5 C25 C27 121.59(16) . . ?
C23 C25 C27 119.91(16) . . ?
C24 C26 H26 119.2 . . ?
C24 C26 C27 121.53(17) . . ?
C27 C26 H26 119.2 . . ?
C25 C27 C28 120.52(16) . . ?
C26 C27 C25 118.72(16) . . ?
C26 C27 C28 120.75(16) . . ?
O6 C28 O7 124.67(18) . . ?
O6 C28 C27 117.95(17) . . ?
O7 C28 C27 117.38(17) . . ?
H3WA O3W H3WB 104.3 . . ?
H4WA O4W H4WB 109.5 . . ?
C32 O10 H10A 109.5 . . ?
C36 O11 H11A 109.5 . . ?
O8 C29 O9 123.25(18) . . ?
O8 C29 C30 117.96(18) . . ?
O9 C29 C30 118.79(17) . . ?
C31 C30 C29 121.40(17) . . ?
C31 C30 C32 118.32(17) . . ?
C32 C30 C29 120.26(16) . . ?
C30 C31 H31 119.3 . . ?
C33 C31 C30 121.36(17) . . ?
C33 C31 H31 119.3 . . ?
O10 C32 C30 121.59(17) . . ?
O10 C32 C34 118.03(16) . . ?
C34 C32 C30 120.38(16) . . ?
C31 C33 H33 120.1 . . ?
C31 C33 C35 119.70(17) . . ?
C35 C33 H33 120.1 . . ?
C32 C34 H34 119.8 . . ?
C35 C34 C32 120.31(17) . . ?
C35 C34 H34 119.8 . . ?
C33 C35 C36 119.23(16) . . ?
C34 C35 C33 119.91(17) . . ?
C34 C35 C36 120.85(17) . . ?
O11 C36 C35 113.36(17) . . ?
O12 C36 O11 123.54(18) . . ?
O12 C36 C35 123.11(18) . . ?
C37 O13 H13 100(3) . . ?
C39 O15 H15A 109.5 . . ?
O13 C37 C38 114.2(2) . . ?
O14 C37 O13 123.5(2) . . ?
O14 C37 C38 122.3(2) . . ?
C39 C38 C37 118.5(2) . . ?
C40 C38 C37 121.77(19) . . ?
C40 C38 C39 119.74(19) . . ?
O15 C39 C38 126.7(2) . . ?
O15 C39 C40 113.7(2) . 2_787 ?
C40 C39 C38 119.6(2) 2_787 . ?
C38 C40 C39 120.7(2) . 2_787 ?
C38 C40 H40 119.7 . . ?
C39 C40 H40 119.7 2_787 . ?

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
N1 C1 C3 C5 -1.8(4) . . . . ?
N1 C2 C4 C5 -1.5(3) . . . . ?
N2 C13 C14 C15 -23.9(3) . . . . ?
N2 C13 C14 C16 159.8(2) . . . . ?
C1 N1 C2 C4 0.4(3) . . . . ?
C1 C3 C5 C4 0.8(3) . . . . ?
C1 C3 C5 C6 -179.1(2) . . . . ?
C2 N1 C1 C3 1.2(4) . . . . ?
C2 C4 C5 C3 0.8(3) . . . . ?
C2 C4 C5 C6 -179.3(2) . . . . ?
C3 C5 C6 C7 173.9(2) . . . . ?
C4 C5 C6 C7 -6.0(3) . . . . ?
C5 C6 C7 C8 -179.82(19) . . . . ?
C6 C7 C8 C9 11.0(3) . . . . ?
C6 C7 C8 C10 -169.0(2) . . . . ?
C7 C8 C9 C11 179.86(19) . . . . ?
C7 C8 C10 C12 179.5(2) . . . . ?
C8 C9 C11 N2 0.8(3) . . . . ?
C8 C10 C12 N2 0.6(3) . . . . ?
C9 C8 C10 C12 -0.6(3) . . . . ?
C10 C8 C9 C11 -0.1(3) . . . . ?
C11 N2 C12 C10 0.1(3) . . . . ?
C11 N2 C13 C14 111.5(2) . . . . ?
C12 N2 C11 C9 -0.8(3) . . . . ?
C12 N2 C13 C14 -70.1(3) . . . . ?
C13 N2 C11 C9 177.61(19) . . . . ?
C13 N2 C12 C10 -178.30(19) . . . . ?
C13 C14 C15 C17 -177.3(2) . . . . ?
C13 C14 C16 C18 177.7(2) . . . . ?
C14 C15 C17 C19 0.4(3) . . . . ?
C14 C16 C18 C19 -0.7(4) . . . . ?
C15 C14 C16 C18 1.2(3) . . . . ?
C15 C17 C19 C18 0.1(3) . . . . ?
C15 C17 C19 C20 -179.93(19) . . . . ?
C16 C14 C15 C17 -1.0(3) . . . . ?
C16 C18 C19 C17 0.1(3) . . . . ?
C16 C18 C19 C20 -179.9(2) . . . . ?
C17 C19 C20 O1 -7.5(3) . . . . ?
C17 C19 C20 O2 172.6(2) . . . . ?
C18 C19 C20 O1 172.5(2) . . . . ?
C18 C19 C20 O2 -7.4(3) . . . . ?
O3 C21 C22 C23 -175.5(2) . . . . ?
O3 C21 C22 C24 3.9(3) . . . . ?
O4 C21 C22 C23 5.9(3) . . . . ?
O4 C21 C22 C24 -174.7(2) . . . . ?
O5 C25 C27 C26 178.31(18) . . . . ?
O5 C25 C27 C28 -2.6(3) . . . . ?
C21 C22 C23 C25 -178.64(18) . . . . ?
C21 C22 C24 C26 179.50(18) . . . . ?
C22 C23 C25 O5 179.88(18) . . . . ?
C22 C23 C25 C27 -1.0(3) . . . . ?
C22 C24 C26 C27 -0.7(3) . . . . ?
C23 C22 C24 C26 -1.1(3) . . . . ?
C23 C25 C27 C26 -0.8(3) . . . . ?
C23 C25 C27 C28 178.34(17) . . . . ?
C24 C22 C23 C25 2.0(3) . . . . ?
C24 C26 C27 C25 1.6(3) . . . . ?
C24 C26 C27 C28 -177.47(18) . . . . ?
C25 C27 C28 O6 -177.50(17) . . . . ?
C25 C27 C28 O7 2.1(3) . . . . ?
C26 C27 C28 O6 1.6(3) . . . . ?
C26 C27 C28 O7 -178.79(18) . . . . ?
O8 C29 C30 C31 -176.0(2) . . . . ?
O8 C29 C30 C32 2.2(3) . . . . ?
O9 C29 C30 C31 3.7(3) . . . . ?
O9 C29 C30 C32 -178.04(18) . . . . ?
O10 C32 C34 C35 -179.41(19) . . . . ?
C29 C30 C31 C33 178.37(19) . . . . ?
C29 C30 C32 O10 1.8(3) . . . . ?
C29 C30 C32 C34 -178.99(18) . . . . ?
C30 C31 C33 C35 -0.2(3) . . . . ?
C30 C32 C34 C35 1.4(3) . . . . ?
C31 C30 C32 O10 -179.85(19) . . . . ?
C31 C30 C32 C34 -0.7(3) . . . . ?
C31 C33 C35 C34 0.9(3) . . . . ?
C31 C33 C35 C36 179.67(18) . . . . ?
C32 C30 C31 C33 0.1(3) . . . . ?
C32 C34 C35 C33 -1.5(3) . . . . ?
C32 C34 C35 C36 179.74(18) . . . . ?
C33 C35 C36 O11 176.71(18) . . . . ?
C33 C35 C36 O12 -3.0(3) . . . . ?
C34 C35 C36 O11 -4.5(3) . . . . ?
C34 C35 C36 O12 175.8(2) . . . . ?
O13 C37 C38 C39 -176.05(19) . . . . ?
O13 C37 C38 C40 3.7(3) . . . . ?
O14 C37 C38 C39 2.7(3) . . . . ?
O14 C37 C38 C40 -177.5(2) . . . . ?
C37 C38 C39 O15 1.3(4) . . . . ?
C37 C38 C39 C40 -179.70(19) . . . 2_787 ?
C37 C38 C40 C39 179.70(19) . . . 2_787 ?
C39 C38 C40 C39 -0.6(3) . . . 2_787 ?
C40 C38 C39 O15 -178.4(3) . . . . ?
C40 C38 C39 C40 0.5(3) . . . 2_787 ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT230_CTC-1OH             
;
PROBLEM: Hirshfeld Test Diff for    C37      --C38      .                             8.9 s.u.  
RESPONSE: These alerts are generated because there is a little disorder
on the benzene ring that attached hydroxyl substituent. It is reasonable for
these bonds to stretch, and forcible fixation contravenes the principle of the
truth
;
# end Validation Reply Form
####################################################################### 
# 
# 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_CTC-2OH
_database_code_depnum_ccdc_archive 'CCDC 2268399'
loop_
_audit_author_name
_audit_author_address
'Jiaqi Pan'
;BeijingInstitute of Technology
China
;
_audit_update_record             
;
2023-06-08 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_audit_creation_date             2023-06-08
_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         'C20 H16 N2 O2, H2 O, C8 H6 O6'
_chemical_formula_sum            'C28 H24 N2 O9'
_chemical_formula_weight         532.49
_chemical_absolute_configuration ?
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.7835(5)
_cell_length_b                   43.651(5)
_cell_length_c                   11.3771(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2375.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5045
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9540
_cell_measurement_theta_min      4.3330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.113
_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            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1570
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23001
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         3.612
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.683
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                3560
_reflns_number_total             4156
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 
;
 Flack x determined using 957 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.9(10)
_refine_ls_extinction_coef       0.32(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     70
_refine_ls_R_factor_all          0.1739
_refine_ls_R_factor_gt           0.1661
_refine_ls_restrained_S_all      1.125
_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)+(0.4100P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4510
_refine_ls_wR_factor_ref         0.4690
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.708(15)
 0.292(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
3. Restrained distances
 C13-H13B \\sim C13-H13A
 with sigma of 0.02
 C14B-C13 \\sim C14A-C13
 with sigma of 0.02
 C20-C17B \\sim C20-C17A
 with sigma of 0.02
4. Restrained planarity
 O3, O4, H4A, C21
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
Uanis(C19B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C17A) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C14B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C15A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C19A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C14A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C18A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C16A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6. Others
 Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(C18B)=Sof(H18B)=Sof(C19B)=Sof(H19B)=
 Sof(C14B)=Sof(C15B)=Sof(H15B)=Sof(O2B)=1-FVAR(1)
 Sof(O2)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=Sof(C19A)=Sof(H19A)=
 Sof(C14A)=Sof(C15A)=Sof(H15A)=FVAR(1)
7.a Riding coordinates:
 O1W(H1WA,H1WB)
7.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12), C16A(H16A), C18A(H18A), C19A(H19A), C15A(H15A), C16B(H16B),
 C18B(H18B), C19B(H19B), C15B(H15B), C23(H23), C26(H26)
7.c Fitted hexagon refined as free rotating group:
 C16A(C17A,C18A,C19A,C14A,C15A), C16B(C17B,C18B,C19B,C14B,C15B)
7.d Tetrahedral OH refined with riding coordinates:
 O8(H8)
7.e Idealised tetrahedral OH refined as rotating group:
 O4(H4A), O5(H5A), O6(H6A)
;
_atom_sites_solution_hydrogens   mixed
_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

C1 C 0.869(3) 0.7748(3) 0.8966(13) 0.047(3) Uani 1 1 d . . . . .
H1 H 0.950856 0.770322 0.968638 0.056 Uiso 1 1 calc R U . . .
C2 C 0.671(3) 0.7983(3) 0.8899(16) 0.059(4) Uani 1 1 d . . . . .
H2 H 0.628384 0.810004 0.955744 0.070 Uiso 1 1 calc R U . . .
C3 C 0.541(2) 0.8037(2) 0.7861(13) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.609(3) 0.7874(3) 0.6874(16) 0.060(4) Uani 1 1 d . . . . .
H4 H 0.525777 0.791320 0.615050 0.072 Uiso 1 1 calc R U . . .
C5 C 0.817(3) 0.7640(2) 0.7024(15) 0.054(4) Uani 1 1 d . . . . .
H5 H 0.866416 0.751915 0.638305 0.064 Uiso 1 1 calc R U . . .
C6 C 0.320(3) 0.8278(3) 0.7685(13) 0.059(4) Uani 1 1 d . . . . .
H6 H 0.225000 0.827388 0.697199 0.071 Uiso 1 1 calc R U . . .
C7 C 0.250(3) 0.8485(2) 0.8401(14) 0.052(3) Uani 1 1 d . . . . .
H7 H 0.343724 0.847804 0.911787 0.062 Uiso 1 1 calc R U . . .
C8 C 0.046(2) 0.8738(2) 0.8295(14) 0.048(3) Uani 1 1 d . . . . .
C9 C -0.018(3) 0.8916(3) 0.9234(15) 0.057(4) Uani 1 1 d . . . . .
H9 H 0.068361 0.888320 0.995626 0.068 Uiso 1 1 calc R U . . .
C10 C -0.215(3) 0.9152(3) 0.9098(12) 0.048(3) Uani 1 1 d . . . . .
H10 H -0.262824 0.927666 0.973062 0.058 Uiso 1 1 calc R U . . .
C11 C -0.275(3) 0.9021(2) 0.7084(16) 0.056(4) Uani 1 1 d . . . . .
H11 H -0.360753 0.906031 0.636497 0.068 Uiso 1 1 calc R U . . .
C12 C -0.091(3) 0.8794(3) 0.7223(14) 0.057(4) Uani 1 1 d . . . . .
H12 H -0.052619 0.866703 0.658597 0.068 Uiso 1 1 calc R U . . .
C13 C -0.521(3) 0.9470(3) 0.7961(18) 0.063(4) Uani 1 1 d D . . . .
H13A H -0.64(4) 0.947(4) 0.728(13) 0.075 Uiso 1 1 d D U . . .
H13B H -0.62(4) 0.937(4) 0.860(14) 0.075 Uiso 1 1 d D U . . .
C16A C -0.172(4) 1.0230(3) 0.8029(14) 0.028(5) Uani 0.43(2) 1 d G U P A 1
H16A H -0.166195 1.039189 0.856078 0.034 Uiso 0.43(2) 1 calc R U P A 1
C17A C 0.001(3) 1.0233(3) 0.7046(16) 0.028(8) Uani 0.43(2) 1 d DG U P A 1
C18A C -0.008(3) 0.9991(4) 0.6251(14) 0.035(6) Uani 0.43(2) 1 d G U P A 1
H18A H 0.107764 0.999274 0.559385 0.042 Uiso 0.43(2) 1 calc R U P A 1
C19A C -0.189(4) 0.9747(3) 0.6438(17) 0.060(9) Uani 0.43(2) 1 d G U P A 1
H19A H -0.195190 0.958572 0.590538 0.073 Uiso 0.43(2) 1 calc R U P A 1
C14A C -0.362(4) 0.9745(3) 0.7420(19) 0.040(8) Uani 0.43(2) 1 d DG U P A 1
C15A C -0.354(4) 0.9986(4) 0.8215(15) 0.041(7) Uani 0.43(2) 1 d G U P A 1
H15A H -0.469154 0.998486 0.887232 0.050 Uiso 0.43(2) 1 calc R U P A 1
C16B C -0.006(4) 1.0145(4) 0.8122(14) 0.058(7) Uani 0.57(2) 1 d G . P A 2
H16B H 0.119484 1.023999 0.863142 0.069 Uiso 0.57(2) 1 calc R U P A 2
C17B C -0.039(4) 1.0256(4) 0.6985(16) 0.063(11) Uani 0.57(2) 1 d DG U P A 2
C18B C -0.226(4) 1.0114(4) 0.6224(13) 0.071(8) Uani 0.57(2) 1 d G U P A 2
H18B H -0.248915 1.018775 0.546355 0.086 Uiso 0.57(2) 1 calc R U P A 2
C19B C -0.379(3) 0.9861(4) 0.6600(14) 0.061(7) Uani 0.57(2) 1 d G U P A 2
H19B H -0.504309 0.976654 0.609081 0.074 Uiso 0.57(2) 1 calc R U P A 2
C14B C -0.345(3) 0.9751(3) 0.7737(14) 0.038(6) Uani 0.57(2) 1 d DG U P A 2
C15B C -0.159(4) 0.9893(3) 0.8498(12) 0.050(6) Uani 0.57(2) 1 d G . P A 2
H15B H -0.135914 0.981877 0.925870 0.061 Uiso 0.57(2) 1 calc R U P A 2
C20 C 0.169(3) 1.0491(3) 0.6749(14) 0.058(4) Uani 1 1 d D . . . .
C21 C 0.710(3) 0.8899(2) 0.3249(18) 0.062(5) Uani 1 1 d . . . . .
C22 C 0.494(2) 0.8638(2) 0.3114(13) 0.042(3) Uani 1 1 d . . . . .
C23 C 0.366(3) 0.8543(3) 0.4138(12) 0.051(3) Uani 1 1 d . . . . .
H23 H 0.414112 0.863130 0.485405 0.061 Uiso 1 1 calc R U . . .
C24 C 0.162(3) 0.8310(3) 0.4088(13) 0.050(3) Uani 1 1 d . . . . .
C25 C 0.093(3) 0.8184(3) 0.2998(16) 0.051(3) Uani 1 1 d . . . . .
C26 C 0.230(3) 0.8283(3) 0.1962(11) 0.042(3) Uani 1 1 d . . . . .
H26 H 0.187083 0.819613 0.123872 0.051 Uiso 1 1 calc R U . . .
C27 C 0.430(3) 0.8513(3) 0.2042(13) 0.044(3) Uani 1 1 d . . . . .
C28 C -0.119(3) 0.7937(3) 0.2922(15) 0.056(4) Uani 1 1 d . . . . .
N1 N 0.941(2) 0.7591(2) 0.8040(12) 0.052(3) Uani 1 1 d . . . . .
N2 N -0.331(2) 0.91943(18) 0.8065(12) 0.050(3) Uani 1 1 d . . . . .
O1 O 0.280(3) 1.0644(2) 0.7599(12) 0.076(4) Uani 1 1 d . . . . .
O2 O 0.348(7) 1.0523(6) 0.579(3) 0.059(7) Uani 0.43(2) 1 d . U P A 1
O2B O 0.199(6) 1.0560(4) 0.5677(18) 0.062(6) Uani 0.57(2) 1 d . . P A 2
O3 O 0.750(2) 0.9018(2) 0.4190(13) 0.069(3) Uani 1 1 d . . . . .
O4 O 0.837(2) 0.8967(2) 0.2268(10) 0.057(3) Uani 1 1 d . . . . .
H4A H 0.942187 0.911309 0.237838 0.086 Uiso 1 1 calc R U . . .
O5 O 0.037(3) 0.8226(2) 0.5068(10) 0.072(4) Uani 1 1 d . . . . .
H5A H -0.024538 0.805150 0.499237 0.109 Uiso 1 1 calc R U . . .
O6 O 0.556(3) 0.8600(3) 0.1053(11) 0.077(4) Uani 1 1 d . . . . .
H6A H 0.726238 0.859407 0.114552 0.116 Uiso 1 1 calc R U . . .
O7 O -0.242(3) 0.7842(2) 0.3771(9) 0.060(3) Uani 1 1 d . . . . .
O8 O -0.170(2) 0.7827(2) 0.1914(10) 0.059(3) Uani 1 1 d . . . . .
H8 H -0.300439 0.770578 0.195854 0.088 Uiso 1 1 calc R U . . .
O1W O 0.228(3) 0.9266(3) 0.5230(13) 0.089(4) Uani 1 1 d . . . . .
H1WA H 0.066173 0.921203 0.500630 0.134 Uiso 1 1 d R U . . .
H1WB H 0.339033 0.917373 0.476480 0.134 Uiso 1 1 d 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 C20 1.288(18) . ?
O2 C20 1.39(4) . ?
N1 C1 1.304(18) . ?
N1 C5 1.31(2) . ?
N2 C10 1.312(18) . ?
N2 C11 1.37(2) . ?
N2 C13 1.513(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(16) . ?
C2 H2 0.9300 . ?
C2 C3 1.35(2) . ?
C3 C4 1.37(2) . ?
C3 C6 1.505(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.439(18) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.26(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.480(13) . ?
C8 C9 1.356(19) . ?
C8 C12 1.41(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.406(19) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.34(2) . ?
C12 H12 0.9300 . ?
C13 H13A 0.97(13) . ?
C13 H13B 0.97(13) . ?
C13 C14A 1.549(18) . ?
C13 C14B 1.509(16) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.3900 . ?
C16A C15A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A C20 1.426(17) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9300 . ?
C19A C14A 1.3900 . ?
C14A C15A 1.3900 . ?
C15A H15A 0.9300 . ?
C16B H16B 0.9300 . ?
C16B C17B 1.3900 . ?
C16B C15B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B C20 1.457(17) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.3900 . ?
C19B H19B 0.9300 . ?
C19B C14B 1.3900 . ?
C14B C15B 1.3900 . ?
C15B H15B 0.9300 . ?
C20 O2B 1.26(2) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8495 . ?
O3 C21 1.21(2) . ?
O4 H4A 0.8200 . ?
O4 C21 1.31(2) . ?
O5 H5A 0.8200 . ?
O5 C24 1.319(19) . ?
O6 H6A 0.8200 . ?
O6 C27 1.334(17) . ?
O7 C28 1.205(19) . ?
O8 H8 0.8200 . ?
O8 C28 1.267(18) . ?
C21 C22 1.541(15) . ?
C22 C23 1.381(19) . ?
C22 C27 1.372(19) . ?
C23 H23 0.9300 . ?
C23 C24 1.409(18) . ?
C24 C25 1.40(2) . ?
C25 C26 1.42(2) . ?
C25 C28 1.485(17) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(15) . ?

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
C1 N1 C5 120.4(11) . . ?
C10 N2 C11 124.7(11) . . ?
C10 N2 C13 115.8(12) . . ?
C11 N2 C13 119.3(14) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(14) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.1(13) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 C4 121.1(11) . . ?
C2 C3 C6 124.0(12) . . ?
C4 C3 C6 114.8(13) . . ?
C3 C4 H4 122.1 . . ?
C3 C4 C5 115.8(15) . . ?
C5 C4 H4 122.1 . . ?
N1 C5 C4 122.1(14) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C3 C6 H6 116.5 . . ?
C7 C6 C3 126.9(14) . . ?
C7 C6 H6 116.5 . . ?
C6 C7 H7 114.5 . . ?
C6 C7 C8 131.0(14) . . ?
C8 C7 H7 114.5 . . ?
C9 C8 C7 120.8(13) . . ?
C9 C8 C12 118.7(11) . . ?
C12 C8 C7 120.5(12) . . ?
C8 C9 H9 120.5 . . ?
C8 C9 C10 118.9(13) . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 119.0(12) . . ?
N2 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N2 C11 H11 122.0 . . ?
C12 C11 N2 116.1(16) . . ?
C12 C11 H11 122.0 . . ?
C8 C12 H12 118.7 . . ?
C11 C12 C8 122.6(14) . . ?
C11 C12 H12 118.7 . . ?
N2 C13 H13A 115(10) . . ?
N2 C13 H13B 83(10) . . ?
N2 C13 C14A 110.6(13) . . ?
H13A C13 H13B 108(10) . . ?
C14A C13 H13A 89(10) . . ?
C14A C13 H13B 152(10) . . ?
C14B C13 N2 108.9(11) . . ?
C14B C13 H13A 102(10) . . ?
C14B C13 H13B 139(10) . . ?
C17A C16A H16A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C20 122.2(11) . . ?
C18A C17A C20 117.5(11) . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A C17A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C19A C14A C13 128.1(12) . . ?
C15A C14A C13 110.1(13) . . ?
C15A C14A C19A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17B C16B H16B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
C16B C17B C20 109.7(12) . . ?
C18B C17B C16B 120.0 . . ?
C18B C17B C20 129.7(12) . . ?
C17B C18B H18B 120.0 . . ?
C17B C18B C19B 120.0 . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C14B C19B H19B 120.0 . . ?
C19B C14B C13 112.0(12) . . ?
C19B C14B C15B 120.0 . . ?
C15B C14B C13 128.0(12) . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B C16B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
O1 C20 O2 106.6(17) . . ?
O1 C20 C17A 117.6(14) . . ?
O1 C20 C17B 120.5(14) . . ?
O2 C20 C17A 127.7(17) . . ?
O2B C20 O1 123.7(16) . . ?
O2B C20 C17B 115.1(17) . . ?
H1WA O1W H1WB 104.5 . . ?
C21 O4 H4A 109.5 . . ?
C24 O5 H5A 109.5 . . ?
C27 O6 H6A 109.5 . . ?
C28 O8 H8 109.5 . . ?
O3 C21 O4 125.7(11) . . ?
O3 C21 C22 121.0(15) . . ?
O4 C21 C22 113.3(15) . . ?
C23 C22 C21 115.8(13) . . ?
C27 C22 C21 122.3(13) . . ?
C27 C22 C23 122.0(10) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(13) . . ?
C24 C23 H23 120.3 . . ?
O5 C24 C23 118.8(13) . . ?
O5 C24 C25 122.2(12) . . ?
C25 C24 C23 119.0(14) . . ?
C24 C25 C26 120.6(11) . . ?
C24 C25 C28 120.0(15) . . ?
C26 C25 C28 119.3(14) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(11) . . ?
C27 C26 H26 120.5 . . ?
O6 C27 C22 122.3(10) . . ?
O6 C27 C26 117.5(12) . . ?
C22 C27 C26 120.2(12) . . ?
O7 C28 O8 120.2(12) . . ?
O7 C28 C25 122.5(14) . . ?
O8 C28 C25 117.4(15) . . ?

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
N1 C1 C2 C3 3(2) . . . . ?
N2 C11 C12 C8 -2.0(18) . . . . ?
N2 C13 C14A C19A 47(2) . . . . ?
N2 C13 C14A C15A -118.0(14) . . . . ?
N2 C13 C14B C19B 109.8(14) . . . . ?
N2 C13 C14B C15B -67.8(19) . . . . ?
C1 N1 C5 C4 2.7(19) . . . . ?
C1 C2 C3 C4 -3(2) . . . . ?
C1 C2 C3 C6 178.7(12) . . . . ?
C2 C3 C4 C5 2.0(19) . . . . ?
C2 C3 C6 C7 10(2) . . . . ?
C3 C4 C5 N1 -2.0(19) . . . . ?
C3 C6 C7 C8 177.4(13) . . . . ?
C4 C3 C6 C7 -169.0(15) . . . . ?
C5 N1 C1 C2 -3.4(19) . . . . ?
C6 C3 C4 C5 -179.3(11) . . . . ?
C6 C7 C8 C9 172.8(16) . . . . ?
C6 C7 C8 C12 -6(2) . . . . ?
C7 C8 C9 C10 -179.5(13) . . . . ?
C7 C8 C12 C11 -179.2(12) . . . . ?
C8 C9 C10 N2 -1(2) . . . . ?
C9 C8 C12 C11 2(2) . . . . ?
C10 N2 C11 C12 0.7(18) . . . . ?
C10 N2 C13 C14A 97.1(17) . . . . ?
C10 N2 C13 C14B 82.5(17) . . . . ?
C11 N2 C10 C9 1(2) . . . . ?
C11 N2 C13 C14A -78.5(16) . . . . ?
C11 N2 C13 C14B -93.1(15) . . . . ?
C12 C8 C9 C10 -1(2) . . . . ?
C13 N2 C10 C9 -174.7(12) . . . . ?
C13 N2 C11 C12 175.8(11) . . . . ?
C13 C14A C15A C16A 166.0(17) . . . . ?
C13 C14B C15B C16B 177.5(17) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C16A C17A C20 O1 37(2) . . . . ?
C16A C17A C20 O2 -179.3(19) . . . . ?
C17A C16A C15A C14A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C18A C17A C20 O1 -149.9(14) . . . . ?
C18A C17A C20 O2 -6(3) . . . . ?
C18A C19A C14A C13 -163(2) . . . . ?
C18A C19A C14A C15A 0.0 . . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C20 173.3(19) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C16B C17B C20 O1 -25(2) . . . . ?
C16B C17B C20 O2B 165.1(18) . . . . ?
C17B C16B C15B C14B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C18B C17B C20 O1 164.2(14) . . . . ?
C18B C17B C20 O2B -6(3) . . . . ?
C18B C19B C14B C13 -177.8(14) . . . . ?
C18B C19B C14B C15B 0.0 . . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C15B C16B C17B C20 -172.1(17) . . . . ?
C20 C17A C18A C19A -173.7(18) . . . . ?
C20 C17B C18B C19B 170(2) . . . . ?
O3 C21 C22 C23 -3.4(18) . . . . ?
O3 C21 C22 C27 175.3(13) . . . . ?
O4 C21 C22 C23 175.9(11) . . . . ?
O4 C21 C22 C27 -5.4(16) . . . . ?
O5 C24 C25 C26 179.2(13) . . . . ?
O5 C24 C25 C28 -3(2) . . . . ?
C21 C22 C23 C24 178.6(11) . . . . ?
C21 C22 C27 O6 2.7(19) . . . . ?
C21 C22 C27 C26 -178.6(10) . . . . ?
C22 C23 C24 O5 -178.5(13) . . . . ?
C22 C23 C24 C25 -0.6(18) . . . . ?
C23 C22 C27 O6 -178.7(13) . . . . ?
C23 C22 C27 C26 0.1(18) . . . . ?
C23 C24 C25 C26 1.4(19) . . . . ?
C23 C24 C25 C28 179.5(11) . . . . ?
C24 C25 C26 C27 -1.4(18) . . . . ?
C24 C25 C28 O7 2(2) . . . . ?
C24 C25 C28 O8 -178.6(12) . . . . ?
C25 C26 C27 O6 179.5(13) . . . . ?
C25 C26 C27 C22 0.7(18) . . . . ?
C26 C25 C28 O7 179.7(13) . . . . ?
C26 C25 C28 O8 -0.5(18) . . . . ?
C27 C22 C23 C24 -0.1(18) . . . . ?
C28 C25 C26 C27 -179.6(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.708(15)
2 0.292(15)
# start Validation Reply Form
_vrf_PLAT084_CTC-2OH             
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...............................         0.47 Report
RESPONSE: These alarms are attributed to the bad crystal quality, weak 
diffraction at high angles as well as the disorder and twin. We have tried
several batch of crystal and this is the best one among all the data we 
have collected. TwinRotMat has been run in Platon for searching for a
reasonable twin law for this structure, with the refined BASF sacle factor
0.29. Even so, the alerts still could not be settled satisfactorily. However, 
these alerts show no affect in the derived results in this manuscript.
;
_vrf_PLAT082_CTC-2OH             
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: ...
;
_vrf_PLAT340_CTC-2OH             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01874 Ang.  
RESPONSE: These alarms are attributed to the bad crystal quality, weak 
diffraction at high angles as well as the disorder and twin. We have tried
several batch of crystal and this is the best one among all the data we 
have collected. TwinRotMat has been run in Platon for searching for a
reasonable twin law for this structure, with the refined BASF sacle factor
0.29. Even so, the alerts still could not be settled satisfactorily. However, 
these alerts show no affect in the derived results in this manuscript.
;
# end Validation Reply Form




