# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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. 
# 
#######################################################################

data_210907c_a
_audit_block_doi                 10.5517/ccdc.csd.cc2d6hy2
_database_code_depnum_ccdc_archive 'CCDC 2210794'
loop_
_audit_author_name
_audit_author_address
'Xin Xu'
;Tongji University
China
;
_audit_update_record             
;
2022-10-03 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
_audit_creation_date             2022-09-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H13 O8, H2 O, C16 H36 N'
_chemical_formula_sum            'C38 H51 N O9'
_chemical_formula_weight         665.79
_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                   9.7279(18)
_cell_length_b                   12.109(2)
_cell_length_c                   16.102(3)
_cell_angle_alpha                87.019(7)
_cell_angle_beta                 89.242(7)
_cell_angle_gamma                70.646(6)
_cell_volume                     1787.0(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5847
_cell_measurement_temperature    145.0
_cell_measurement_theta_max      25.045
_cell_measurement_theta_min      2.550
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0706 before and 0.0596 after correction.
The Ratio of minimum to maximum transmission is 0.8513.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             716
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20510
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.401
_diffrn_reflns_theta_min         2.342
_diffrn_ambient_temperature      145.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-III CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_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                3930
_reflns_number_total             6568
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      1.041
_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)+(0.0612P)²+4.0383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.2186
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O2(H2), O8(H8)
2.b Free rotating group:
 O9(H9A,H9B)
2.c Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B)
2.d Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6A), C10(H10), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19)
2.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C), C37(H37A,H37B,
 H37C)
2.f Idealised tetrahedral OH refined as rotating group:
 O6(H6)
;
_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
O1 O 0.2494(3) 0.3689(3) -0.36761(19) 0.0437(8) Uani 1 1 d . . . . .
O2 O 0.4404(3) 0.2826(3) -0.44324(19) 0.0479(8) Uani 1 1 d . . . . .
H2 H 0.528390 0.240859 -0.437993 0.072 Uiso 1 1 d R U . . .
O3 O 0.6855(3) 0.1537(3) -0.42560(19) 0.0428(8) Uani 1 1 d . . . . .
O4 O 0.8563(4) 0.0933(3) -0.3309(2) 0.0555(9) Uani 1 1 d . . . . .
O5 O -0.0128(4) 0.4503(3) 0.1647(2) 0.0624(10) Uani 1 1 d . . . . .
O6 O 0.1191(4) 0.5693(3) 0.1667(2) 0.0578(10) Uani 1 1 d . . . . .
H6 H 0.060348 0.600368 0.204202 0.087 Uiso 1 1 calc R U . . .
O7 O 0.8797(4) -0.1027(3) 0.1960(2) 0.0653(11) Uani 1 1 d . . . . .
O8 O 0.9931(4) 0.0285(3) 0.1997(2) 0.0547(9) Uani 1 1 d . . . . .
H8 H 1.033197 0.019193 0.246576 0.082 Uiso 1 1 d R U . . .
C1 C 0.3532(4) 0.3258(3) -0.0671(2) 0.0301(9) Uani 1 1 d . . . . .
C2 C 0.2229(4) 0.3051(4) -0.0522(3) 0.0352(10) Uani 1 1 d . . . . .
H2A H 0.192439 0.257537 -0.087989 0.042 Uiso 1 1 calc R U . . .
C3 C 0.1369(4) 0.3535(4) 0.0148(3) 0.0375(10) Uani 1 1 d . . . . .
H3 H 0.049580 0.336464 0.025576 0.045 Uiso 1 1 calc R U . . .
C4 C 0.1766(5) 0.4266(4) 0.0663(3) 0.0366(10) Uani 1 1 d . . . . .
C5 C 0.3066(4) 0.4479(4) 0.0513(3) 0.0374(10) Uani 1 1 d . . . . .
H5 H 0.335038 0.498313 0.085414 0.045 Uiso 1 1 calc R U . . .
C6 C 0.3942(5) 0.3956(4) -0.0133(3) 0.0363(10) Uani 1 1 d . . . . .
H6A H 0.485205 0.407634 -0.021270 0.044 Uiso 1 1 calc R U . . .
C7 C 0.0832(5) 0.4800(4) 0.1367(3) 0.0447(12) Uani 1 1 d . . . . .
C8 C 0.4473(4) 0.2797(3) -0.1397(3) 0.0312(9) Uani 1 1 d . . . . .
C9 C 0.5959(4) 0.2167(3) -0.1315(2) 0.0298(9) Uani 1 1 d . . . . .
C10 C 0.6766(5) 0.1849(4) -0.2037(3) 0.0339(10) Uani 1 1 d . . . . .
H10 H 0.778675 0.146497 -0.197974 0.041 Uiso 1 1 calc R U . . .
C11 C 0.6185(5) 0.2054(3) -0.2833(3) 0.0332(10) Uani 1 1 d . . . . .
C12 C 0.4686(5) 0.2696(3) -0.2922(2) 0.0309(9) Uani 1 1 d . . . . .
C13 C 0.3885(4) 0.3057(3) -0.2201(3) 0.0328(10) Uani 1 1 d . . . . .
H13 H 0.288093 0.350429 -0.225954 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6711(4) 0.1697(4) -0.0508(3) 0.0329(10) Uani 1 1 d . . . . .
C15 C 0.6191(5) 0.0965(4) 0.0003(3) 0.0375(10) Uani 1 1 d . . . . .
H15 H 0.529103 0.086571 -0.012897 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6963(5) 0.0377(4) 0.0701(3) 0.0430(11) Uani 1 1 d . . . . .
H16 H 0.661442 -0.015241 0.102435 0.052 Uiso 1 1 calc R U . . .
C17 C 0.8224(5) 0.0553(4) 0.0929(3) 0.0383(11) Uani 1 1 d . . . . .
C18 C 0.8717(5) 0.1323(4) 0.0453(3) 0.0470(12) Uani 1 1 d . . . . .
H18 H 0.956186 0.147862 0.062494 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8003(5) 0.1876(4) -0.0274(3) 0.0432(11) Uani 1 1 d . . . . .
H19 H 0.838784 0.237094 -0.061092 0.052 Uiso 1 1 calc R U . . .
C20 C 0.9002(5) -0.0123(4) 0.1687(3) 0.0453(12) Uani 1 1 d . . . . .
C21 C 0.3802(5) 0.3103(4) -0.3716(3) 0.0375(10) Uani 1 1 d . . . . .
C38 C 0.7287(5) 0.1484(4) -0.3517(3) 0.0384(10) Uani 1 1 d . . . . .
O9 O 1.0264(4) 0.3136(3) 0.7118(2) 0.0538(9) Uani 1 1 d G . . . .
H9A H 1.099456 0.326082 0.686132 0.081 Uiso 1 1 d G U . . .
H9B H 1.045198 0.238595 0.721124 0.081 Uiso 1 1 d G U . . .
N1 N 0.9961(3) 0.2554(3) 0.4204(2) 0.0315(8) Uani 1 1 d . . . . .
C22 C 0.8749(4) 0.2365(4) 0.3707(3) 0.0340(10) Uani 1 1 d . . . . .
H22A H 0.916406 0.163040 0.341316 0.041 Uiso 1 1 calc R U . . .
H22B H 0.801560 0.224982 0.410338 0.041 Uiso 1 1 calc R U . . .
C23 C 0.7973(5) 0.3333(4) 0.3074(3) 0.0410(11) Uani 1 1 d . . . . .
H23A H 0.869120 0.350653 0.269409 0.049 Uiso 1 1 calc R U . . .
H23B H 0.744107 0.405490 0.336052 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6907(5) 0.2940(4) 0.2581(3) 0.0465(12) Uani 1 1 d . . . . .
H24A H 0.743382 0.217014 0.235269 0.056 Uiso 1 1 calc R U . . .
H24B H 0.614609 0.283560 0.296098 0.056 Uiso 1 1 calc R U . . .
C25 C 0.6183(6) 0.3798(5) 0.1874(3) 0.0637(15) Uani 1 1 d . . . . .
H25A H 0.692682 0.388282 0.148289 0.095 Uiso 1 1 calc R U . . .
H25B H 0.565208 0.456120 0.209513 0.095 Uiso 1 1 calc R U . . .
H25C H 0.550122 0.350734 0.158497 0.095 Uiso 1 1 calc R U . . .
C26 C 1.1134(4) 0.2750(4) 0.3631(3) 0.0339(10) Uani 1 1 d . . . . .
H26A H 1.070044 0.349993 0.330498 0.041 Uiso 1 1 calc R U . . .
H26B H 1.191865 0.283479 0.398053 0.041 Uiso 1 1 calc R U . . .
C27 C 1.1814(5) 0.1800(4) 0.3030(3) 0.0430(11) Uani 1 1 d . . . . .
H27A H 1.105550 0.172996 0.265228 0.052 Uiso 1 1 calc R U . . .
H27B H 1.224611 0.103854 0.334251 0.052 Uiso 1 1 calc R U . . .
C28 C 1.2987(5) 0.2096(4) 0.2526(3) 0.0477(12) Uani 1 1 d . . . . .
H28A H 1.257043 0.289977 0.227129 0.057 Uiso 1 1 calc R U . . .
H28B H 1.378543 0.208699 0.290365 0.057 Uiso 1 1 calc R U . . .
C29 C 1.3604(6) 0.1257(5) 0.1849(3) 0.0663(16) Uani 1 1 d . . . . .
H29A H 1.281777 0.125575 0.147546 0.099 Uiso 1 1 calc R U . . .
H29B H 1.406703 0.046619 0.209893 0.099 Uiso 1 1 calc R U . . .
H29C H 1.432977 0.150356 0.153302 0.099 Uiso 1 1 calc R U . . .
C30 C 1.0584(4) 0.1461(3) 0.4768(3) 0.0336(10) Uani 1 1 d . . . . .
H30A H 0.981287 0.140815 0.516000 0.040 Uiso 1 1 calc R U . . .
H30B H 1.082802 0.076989 0.442149 0.040 Uiso 1 1 calc R U . . .
C31 C 1.1919(5) 0.1383(4) 0.5267(3) 0.0389(11) Uani 1 1 d . . . . .
H31A H 1.172904 0.210103 0.557994 0.047 Uiso 1 1 calc R U . . .
H31B H 1.274696 0.132412 0.488723 0.047 Uiso 1 1 calc R U . . .
C32 C 1.2304(5) 0.0313(4) 0.5870(3) 0.0427(11) Uani 1 1 d . . . . .
H32A H 1.147855 0.039304 0.625438 0.051 Uiso 1 1 calc R U . . .
H32B H 1.244138 -0.039311 0.555157 0.051 Uiso 1 1 calc R U . . .
C33 C 1.3665(6) 0.0143(5) 0.6373(4) 0.0634(16) Uani 1 1 d . . . . .
H33A H 1.449021 0.005594 0.599684 0.095 Uiso 1 1 calc R U . . .
H33B H 1.386227 -0.056335 0.674075 0.095 Uiso 1 1 calc R U . . .
H33C H 1.352393 0.082483 0.670725 0.095 Uiso 1 1 calc R U . . .
C34 C 0.9385(4) 0.3652(3) 0.4701(3) 0.0313(9) Uani 1 1 d . . . . .
H34A H 1.020444 0.372557 0.502571 0.038 Uiso 1 1 calc R U . . .
H34B H 0.905980 0.434002 0.430276 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8148(5) 0.3709(4) 0.5291(3) 0.0410(11) Uani 1 1 d . . . . .
H35A H 0.729676 0.367337 0.497673 0.049 Uiso 1 1 calc R U . . .
H35B H 0.844793 0.303016 0.569813 0.049 Uiso 1 1 calc R U . . .
C36 C 0.7733(5) 0.4833(4) 0.5743(3) 0.0367(10) Uani 1 1 d . . . . .
H36A H 0.747223 0.550517 0.532997 0.044 Uiso 1 1 calc R U . . .
H36B H 0.858555 0.485348 0.606320 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6460(6) 0.4966(5) 0.6333(4) 0.0624(16) Uani 1 1 d . . . . .
H37A H 0.561025 0.495237 0.601892 0.094 Uiso 1 1 calc R U . . .
H37B H 0.622572 0.571227 0.660345 0.094 Uiso 1 1 calc R U . . .
H37C H 0.672490 0.431855 0.675601 0.094 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 C21 1.237(5) . ?
O2 H2 0.8400 . ?
O2 C21 1.296(5) . ?
O3 C38 1.259(5) . ?
O4 C38 1.240(5) . ?
O5 C7 1.182(6) . ?
O6 H6 0.8400 . ?
O6 C7 1.355(6) . ?
O7 C20 1.235(6) . ?
O8 H8 0.8400 . ?
O8 C20 1.281(6) . ?
C1 C2 1.388(6) . ?
C1 C6 1.391(6) . ?
C1 C8 1.488(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.387(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C4 C5 1.388(6) . ?
C4 C7 1.480(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(6) . ?
C6 H6A 0.9500 . ?
C8 C9 1.397(6) . ?
C8 C13 1.400(6) . ?
C9 C10 1.393(6) . ?
C9 C14 1.490(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(6) . ?
C11 C12 1.412(6) . ?
C11 C38 1.547(6) . ?
C12 C13 1.397(6) . ?
C12 C21 1.516(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(6) . ?
C14 C19 1.404(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(6) . ?
C17 C18 1.378(7) . ?
C17 C20 1.497(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(7) . ?
C19 H19 0.9500 . ?
O9 H9A 0.8695 . ?
O9 H9B 0.8699 . ?
N1 C22 1.517(5) . ?
N1 C26 1.529(5) . ?
N1 C30 1.517(5) . ?
N1 C34 1.526(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.524(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.513(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.519(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.508(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.511(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.523(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.510(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.510(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.509(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.521(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 O2 H2 111.4 . . ?
C7 O6 H6 109.5 . . ?
C20 O8 H8 132.9 . . ?
C2 C1 C6 118.2(4) . . ?
C2 C1 C8 122.5(4) . . ?
C6 C1 C8 119.2(4) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C7 120.8(4) . . ?
C5 C4 C3 118.9(4) . . ?
C5 C4 C7 120.2(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6A 119.0 . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 H6A 119.0 . . ?
O5 C7 O6 122.5(5) . . ?
O5 C7 C4 125.2(5) . . ?
O6 C7 C4 112.2(4) . . ?
C9 C8 C1 122.5(4) . . ?
C9 C8 C13 117.9(4) . . ?
C13 C8 C1 119.5(4) . . ?
C8 C9 C14 124.4(4) . . ?
C10 C9 C8 118.1(4) . . ?
C10 C9 C14 117.2(3) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 C9 124.5(4) . . ?
C11 C10 H10 117.7 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C38 114.0(4) . . ?
C12 C11 C38 128.3(4) . . ?
C11 C12 C21 128.5(4) . . ?
C13 C12 C11 117.8(4) . . ?
C13 C12 C21 113.6(4) . . ?
C8 C13 H13 118.1 . . ?
C12 C13 C8 123.9(4) . . ?
C12 C13 H13 118.1 . . ?
C15 C14 C9 118.9(4) . . ?
C15 C14 C19 118.2(4) . . ?
C19 C14 C9 122.7(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.7(5) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.0(4) . . ?
C16 C17 C20 117.5(4) . . ?
C18 C17 C20 123.5(4) . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.4(4) . . ?
C19 C18 H18 119.3 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.5(4) . . ?
C18 C19 H19 120.2 . . ?
O7 C20 O8 123.6(5) . . ?
O7 C20 C17 121.8(4) . . ?
O8 C20 C17 114.5(5) . . ?
O1 C21 O2 120.0(4) . . ?
O1 C21 C12 119.7(4) . . ?
O2 C21 C12 120.3(4) . . ?
O3 C38 C11 119.6(4) . . ?
O4 C38 O3 121.8(4) . . ?
O4 C38 C11 118.5(4) . . ?
H9A O9 H9B 109.5 . . ?
C22 N1 C26 111.2(3) . . ?
C22 N1 C34 111.0(3) . . ?
C30 N1 C22 106.2(3) . . ?
C30 N1 C26 111.1(3) . . ?
C30 N1 C34 111.6(3) . . ?
C34 N1 C26 105.9(3) . . ?
N1 C22 H22A 108.2 . . ?
N1 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 N1 116.5(3) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 C24 109.0(4) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 C23 113.1(4) . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 108.3 . . ?
N1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C27 C26 N1 115.9(3) . . ?
C27 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C26 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C26 C27 C28 109.8(4) . . ?
H27A C27 H27B 108.2 . . ?
C28 C27 H27A 109.7 . . ?
C28 C27 H27B 109.7 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 112.9(4) . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 108.2 . . ?
N1 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 N1 116.3(3) . . ?
C31 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
C30 C31 H31A 109.7 . . ?
C30 C31 H31B 109.7 . . ?
C30 C31 C32 109.8(4) . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C33 C32 C31 113.4(4) . . ?
C33 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N1 C34 H34A 108.1 . . ?
N1 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
C35 C34 N1 116.6(3) . . ?
C35 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.8(3) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C35 C36 C37 112.7(4) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
O2 H2 O3 0.84 1.55 2.389(4) 174.4 . yes
O6 H6 O9 0.84 1.78 2.594(5) 163.4 2_666 yes
O8 H8 O4 0.84 1.93 2.667(5) 145.6 2_755 yes
O9 H9A O1 0.87 1.89 2.756(5) 174.4 1_656 yes
O9 H9B O7 0.87 2.01 2.767(5) 145.5 2_756 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
C1 C2 C3 C4 2.2(6) . . . . ?
C1 C8 C9 C10 -175.3(4) . . . . ?
C1 C8 C9 C14 11.8(6) . . . . ?
C1 C8 C13 C12 178.0(4) . . . . ?
C2 C1 C6 C5 -2.8(6) . . . . ?
C2 C1 C8 C9 -128.5(4) . . . . ?
C2 C1 C8 C13 55.5(6) . . . . ?
C2 C3 C4 C5 -1.9(6) . . . . ?
C2 C3 C4 C7 178.8(4) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C7 O5 15.0(7) . . . . ?
C3 C4 C7 O6 -164.8(4) . . . . ?
C4 C5 C6 C1 3.2(7) . . . . ?
C5 C4 C7 O5 -164.3(5) . . . . ?
C5 C4 C7 O6 15.9(6) . . . . ?
C6 C1 C2 C3 0.1(6) . . . . ?
C6 C1 C8 C9 53.7(6) . . . . ?
C6 C1 C8 C13 -122.4(4) . . . . ?
C7 C4 C5 C6 178.6(4) . . . . ?
C8 C1 C2 C3 -177.8(4) . . . . ?
C8 C1 C6 C5 175.1(4) . . . . ?
C8 C9 C10 C11 -3.9(6) . . . . ?
C8 C9 C14 C15 55.4(6) . . . . ?
C8 C9 C14 C19 -130.6(4) . . . . ?
C9 C8 C13 C12 1.8(6) . . . . ?
C9 C10 C11 C12 4.3(6) . . . . ?
C9 C10 C11 C38 -173.1(4) . . . . ?
C9 C14 C15 C16 171.0(4) . . . . ?
C9 C14 C19 C18 -174.2(4) . . . . ?
C10 C9 C14 C15 -117.6(4) . . . . ?
C10 C9 C14 C19 56.4(5) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C10 C11 C12 C21 176.0(4) . . . . ?
C10 C11 C38 O3 174.7(4) . . . . ?
C10 C11 C38 O4 -1.6(6) . . . . ?
C11 C12 C13 C8 -1.4(6) . . . . ?
C11 C12 C21 O1 -178.1(4) . . . . ?
C11 C12 C21 O2 2.8(7) . . . . ?
C12 C11 C38 O3 -2.4(7) . . . . ?
C12 C11 C38 O4 -178.7(4) . . . . ?
C13 C8 C9 C10 0.8(6) . . . . ?
C13 C8 C9 C14 -172.2(4) . . . . ?
C13 C12 C21 O1 -0.5(6) . . . . ?
C13 C12 C21 O2 -179.6(4) . . . . ?
C14 C9 C10 C11 169.6(4) . . . . ?
C14 C15 C16 C17 3.5(7) . . . . ?
C15 C14 C19 C18 -0.1(6) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C15 C16 C17 C20 -179.4(4) . . . . ?
C16 C17 C18 C19 -3.3(7) . . . . ?
C16 C17 C20 O7 20.4(7) . . . . ?
C16 C17 C20 O8 -162.5(4) . . . . ?
C17 C18 C19 C14 3.4(7) . . . . ?
C18 C17 C20 O7 -158.9(5) . . . . ?
C18 C17 C20 O8 18.2(6) . . . . ?
C19 C14 C15 C16 -3.3(6) . . . . ?
C20 C17 C18 C19 176.0(4) . . . . ?
C21 C12 C13 C8 -179.3(4) . . . . ?
C38 C11 C12 C13 175.4(4) . . . . ?
C38 C11 C12 C21 -7.0(7) . . . . ?
N1 C22 C23 C24 174.4(4) . . . . ?
N1 C26 C27 C28 -178.1(4) . . . . ?
N1 C30 C31 C32 173.6(3) . . . . ?
N1 C34 C35 C36 178.8(4) . . . . ?
C22 N1 C26 C27 -55.7(5) . . . . ?
C22 N1 C30 C31 174.0(4) . . . . ?
C22 N1 C34 C35 56.3(5) . . . . ?
C22 C23 C24 C25 -174.3(4) . . . . ?
C26 N1 C22 C23 -57.5(5) . . . . ?
C26 N1 C30 C31 53.0(5) . . . . ?
C26 N1 C34 C35 177.1(4) . . . . ?
C26 C27 C28 C29 -173.8(4) . . . . ?
C30 N1 C22 C23 -178.4(4) . . . . ?
C30 N1 C26 C27 62.3(5) . . . . ?
C30 N1 C34 C35 -62.0(5) . . . . ?
C30 C31 C32 C33 177.8(4) . . . . ?
C34 N1 C22 C23 60.1(5) . . . . ?
C34 N1 C26 C27 -176.4(4) . . . . ?
C34 N1 C30 C31 -64.9(4) . . . . ?
C34 C35 C36 C37 178.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
