# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

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

data_mj21008_0m
_database_code_depnum_ccdc_archive 'CCDC 2058306'
loop_
_audit_author_name
_audit_author_address
'Jiyong Liu'
;Zhejiang University
China
;
_audit_update_record             
;
2021-03-09 deposited with the CCDC.	2021-03-30 downloaded from the CCDC.
;
_audit_creation_date             2021-01-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H72 O12'
_chemical_formula_sum            'C90 H72 O12'
_chemical_formula_weight         1345.47
_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 0.0148 0.0070 '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'
O O 0.0412 0.0250 '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                   11.934(8)
_cell_length_b                   12.680(8)
_cell_length_c                   15.587(11)
_cell_angle_alpha                83.19(2)
_cell_angle_beta                 70.854(15)
_cell_angle_gamma                69.918(19)
_cell_volume                     2093(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    577
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      39.199
_cell_measurement_theta_min      3.227
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.358
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1401 before and 0.0792 after correction. The Ratio of minimum to maximum transmission is 0.5577. 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    1.068
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.1980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.992
_diffrn_reflns_theta_min         3.229
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2701
_reflns_number_total             8284
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         8284
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2391
_refine_ls_R_factor_gt           0.1412
_refine_ls_restrained_S_all      1.016
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3542
_refine_ls_wR_factor_ref         0.4399
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C12(H12), C13(H13), C14(H14), C21(H21), C22(H22),
 C24(H24), C27(H27), C28(H28), C29(H29), C36(H36), C37(H37), C38(H38), C41(H41),
  C42(H42), C43(H43)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C)
;
_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
O1 O 0.4197(4) 0.4602(3) 0.1691(3) 0.0872(13) Uani 1 1 d . . . . .
O2 O 0.2470(4) 0.3456(3) 0.1553(3) 0.0851(13) Uani 1 1 d . . . . .
O3 O 0.1186(4) -0.1597(3) 0.3702(3) 0.0876(13) Uani 1 1 d . . . . .
O4 O 0.5849(4) -0.0144(3) 0.1071(3) 0.0872(13) Uani 1 1 d . . . . .
O5 O 0.7575(4) 0.1017(3) 0.1286(3) 0.0862(13) Uani 1 1 d . . . . .
O6 O 0.8384(4) 0.3233(3) 0.4467(3) 0.0855(13) Uani 1 1 d . . . . .
C1 C 0.3326(6) 0.5513(5) 0.1450(5) 0.0807(18) Uani 1 1 d . . . . .
C2 C 0.2617(6) 0.5279(5) 0.0871(5) 0.088(2) Uani 1 1 d . . . . .
C3 C 0.1831(7) 0.4553(5) 0.1431(6) 0.090(2) Uani 1 1 d . . . . .
C4 C 0.1612(7) 0.2961(5) 0.2055(5) 0.086(2) Uani 1 1 d . . . . .
C5 C 0.0458(7) 0.3715(6) 0.2226(6) 0.099(2) Uani 1 1 d . . . . .
H5 H -0.031266 0.358936 0.254815 0.119 Uiso 1 1 calc R . . . .
C6 C 0.0624(7) 0.4737(6) 0.1826(6) 0.098(2) Uani 1 1 d . . . . .
H6 H -0.002428 0.543350 0.184177 0.118 Uiso 1 1 calc R . . . .
C7 C 0.2067(7) 0.1743(5) 0.2244(6) 0.087(2) Uani 1 1 d . . . . .
C8 C 0.1282(6) 0.1224(5) 0.2839(5) 0.0838(19) Uani 1 1 d . . . . .
H8 H 0.045161 0.166118 0.315882 0.101 Uiso 1 1 calc R . . . .
C9 C 0.1682(7) 0.0068(5) 0.2985(5) 0.0836(19) Uani 1 1 d . . . . .
C10 C 0.0816(7) -0.0437(6) 0.3610(5) 0.0864(19) Uani 1 1 d . . . . .
C11 C 0.0218(7) -0.1865(6) 0.4303(5) 0.0842(19) Uani 1 1 d . . . . .
C12 C -0.0775(7) -0.0915(6) 0.4614(6) 0.096(2) Uani 1 1 d . . . . .
H12 H -0.156685 -0.087179 0.504339 0.115 Uiso 1 1 calc R . . . .
C13 C -0.0375(7) -0.0012(6) 0.4162(5) 0.091(2) Uani 1 1 d . . . . .
H13 H -0.085900 0.076170 0.423376 0.110 Uiso 1 1 calc R . . . .
C14 C 0.2920(7) -0.0538(5) 0.2517(5) 0.0838(19) Uani 1 1 d . . . . .
H14 H 0.321614 -0.132578 0.261363 0.101 Uiso 1 1 calc R . . . .
C15 C 0.3716(6) -0.0040(5) 0.1928(5) 0.0819(19) Uani 1 1 d . . . . .
C16 C 0.4972(6) -0.0689(5) 0.1393(5) 0.0869(19) Uani 1 1 d . . . . .
C17 C 0.6953(6) -0.0911(6) 0.0575(5) 0.087(2) Uani 1 1 d . . . . .
C18 C 0.8050(6) -0.0476(5) 0.0230(5) 0.0832(19) Uani 1 1 d . . . . .
C19 C 0.8244(6) -0.0079(5) 0.1021(5) 0.0852(19) Uani 1 1 d . . . . .
C20 C 0.7827(6) 0.1172(6) 0.2043(6) 0.088(2) Uani 1 1 d . . . . .
C21 C 0.8639(8) 0.0221(7) 0.2269(6) 0.107(2) Uani 1 1 d . . . . .
H21 H 0.898290 0.012101 0.275474 0.128 Uiso 1 1 calc R . . . .
C22 C 0.8866(7) -0.0588(6) 0.1633(6) 0.103(2) Uani 1 1 d . . . . .
H22 H 0.936505 -0.135531 0.162919 0.123 Uiso 1 1 calc R . . . .
C23 C 0.7240(6) 0.2309(5) 0.2442(5) 0.0854(19) Uani 1 1 d . . . . .
C24 C 0.6276(6) 0.3082(5) 0.2136(5) 0.0837(18) Uani 1 1 d . . . . .
H24 H 0.603547 0.288992 0.166710 0.100 Uiso 1 1 calc R . . . .
C25 C 0.5682(6) 0.4140(5) 0.2540(5) 0.0824(18) Uani 1 1 d . . . . .
C26 C 0.4713(6) 0.4979(6) 0.2237(5) 0.0871(19) Uani 1 1 d . . . . .
C27 C 0.4154(7) 0.6116(5) 0.2326(5) 0.090(2) Uani 1 1 d . . . . .
H27 H 0.431545 0.659924 0.265788 0.108 Uiso 1 1 calc R . . . .
C28 C 0.3282(7) 0.6435(6) 0.1824(6) 0.100(2) Uani 1 1 d . . . . .
H28 H 0.275528 0.717799 0.176306 0.120 Uiso 1 1 calc R . . . .
C29 C 0.6053(7) 0.4421(6) 0.3222(5) 0.088(2) Uani 1 1 d . . . . .
H29 H 0.565137 0.514909 0.348090 0.105 Uiso 1 1 calc R . . . .
C30 C 0.6991(7) 0.3659(6) 0.3524(5) 0.0879(19) Uani 1 1 d . . . . .
C31 C 0.7327(7) 0.3943(6) 0.4258(5) 0.0846(19) Uani 1 1 d . . . . .
C32 C 0.8503(7) 0.3671(6) 0.5192(5) 0.089(2) Uani 1 1 d . . . . .
C33 C 0.9641(7) 0.3079(5) 0.5498(5) 0.0853(19) Uani 1 1 d . . . . .
C34 C 1.0813(7) 0.3177(6) 0.4740(6) 0.100(2) Uani 1 1 d . . . . .
H34A H 1.094398 0.275524 0.420834 0.149 Uiso 1 1 calc GR . . . .
H34B H 1.154711 0.286934 0.495651 0.149 Uiso 1 1 calc GR . . . .
H34C H 1.069567 0.396851 0.457279 0.149 Uiso 1 1 calc GR . . . .
C35 C 0.9515(7) 0.3628(6) 0.6367(5) 0.096(2) Uani 1 1 d . . . . .
H35A H 1.021640 0.319912 0.659513 0.145 Uiso 1 1 calc GR . . . .
H35B H 0.872274 0.363430 0.682829 0.145 Uiso 1 1 calc GR . . . .
H35C H 0.952367 0.440003 0.623174 0.145 Uiso 1 1 calc GR . . . .
C36 C 0.7527(7) 0.4617(6) 0.5436(6) 0.104(2) Uani 1 1 d . . . . .
H36 H 0.736205 0.509027 0.592196 0.124 Uiso 1 1 calc R . . . .
C37 C 0.6769(7) 0.4801(6) 0.4848(6) 0.096(2) Uani 1 1 d . . . . .
H37 H 0.602282 0.540839 0.487064 0.115 Uiso 1 1 calc R . . . .
C38 C 0.7604(6) 0.2591(5) 0.3109(5) 0.0869(19) Uani 1 1 d . . . . .
H38 H 0.827257 0.206584 0.329304 0.104 Uiso 1 1 calc R . . . .
C39 C 0.9217(6) -0.1467(6) -0.0226(6) 0.098(2) Uani 1 1 d . . . . .
H39A H 0.993197 -0.119616 -0.051134 0.147 Uiso 1 1 calc GR . . . .
H39B H 0.904812 -0.179670 -0.068845 0.147 Uiso 1 1 calc GR . . . .
H39C H 0.941109 -0.203735 0.023384 0.147 Uiso 1 1 calc GR . . . .
C40 C 0.7789(7) 0.0515(6) -0.0452(6) 0.102(2) Uani 1 1 d . . . . .
H40A H 0.704958 0.113181 -0.014107 0.154 Uiso 1 1 calc GR . . . .
H40B H 0.763614 0.025734 -0.095879 0.154 Uiso 1 1 calc GR . . . .
H40C H 0.851650 0.077790 -0.068411 0.154 Uiso 1 1 calc GR . . . .
C41 C 0.6735(8) -0.1884(6) 0.0565(6) 0.103(2) Uani 1 1 d . . . . .
H41 H 0.732916 -0.254728 0.025848 0.123 Uiso 1 1 calc R . . . .
C42 C 0.5483(6) -0.1758(6) 0.1085(6) 0.094(2) Uani 1 1 d . . . . .
H42 H 0.507968 -0.231081 0.119629 0.113 Uiso 1 1 calc R . . . .
C43 C 0.3288(7) 0.1145(5) 0.1807(6) 0.090(2) Uani 1 1 d . . . . .
H43 H 0.384330 0.151723 0.142840 0.108 Uiso 1 1 calc R . . . .
C44 C 0.1754(7) 0.6390(6) 0.0636(6) 0.101(2) Uani 1 1 d . . . . .
H44A H 0.109802 0.673241 0.119020 0.152 Uiso 1 1 calc GR . . . .
H44B H 0.136758 0.625839 0.021015 0.152 Uiso 1 1 calc GR . . . .
H44C H 0.224016 0.689498 0.035476 0.152 Uiso 1 1 calc GR . . . .
C45 C 0.3527(7) 0.4664(6) 0.0012(5) 0.095(2) Uani 1 1 d . . . . .
H45A H 0.403058 0.512620 -0.034523 0.143 Uiso 1 1 calc GR . . . .
H45B H 0.305889 0.451558 -0.034548 0.143 Uiso 1 1 calc GR . . . .
H45C H 0.408106 0.395069 0.017231 0.143 Uiso 1 1 calc GR . . . .


_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 C1 1.373(7) . ?
O1 C26 1.404(8) . ?
O2 C3 1.362(7) . ?
O2 C4 1.362(7) . ?
O3 C10 1.387(8) . ?
O3 C11 1.347(8) . ?
O4 C16 1.377(7) . ?
O4 C17 1.382(8) . ?
O5 C19 1.377(7) . ?
O5 C20 1.361(8) . ?
O6 C31 1.389(8) . ?
O6 C32 1.383(8) . ?
C1 C2 1.534(9) . ?
C1 C28 1.345(9) . ?
C2 C3 1.535(9) . ?
C2 C44 1.519(9) . ?
C2 C45 1.514(10) . ?
C3 C6 1.316(9) . ?
C4 C5 1.340(9) . ?
C4 C7 1.479(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.418(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.370(9) . ?
C7 C43 1.370(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(8) . ?
C9 C10 1.439(9) . ?
C9 C14 1.398(9) . ?
C10 C13 1.354(10) . ?
C11 C12 1.368(9) . ?
C11 C33 1.495(9) 2_656 ?
C12 H12 0.9500 . ?
C12 C13 1.415(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.359(9) . ?
C15 C16 1.454(9) . ?
C15 C43 1.422(8) . ?
C16 C42 1.354(9) . ?
C17 C18 1.507(9) . ?
C17 C41 1.348(9) . ?
C18 C19 1.497(10) . ?
C18 C39 1.544(9) . ?
C18 C40 1.561(10) . ?
C19 C22 1.366(10) . ?
C20 C21 1.356(10) . ?
C20 C23 1.479(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.409(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(9) . ?
C23 C38 1.375(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(9) . ?
C25 C26 1.445(9) . ?
C25 C29 1.398(9) . ?
C26 C27 1.368(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.424(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.380(9) . ?
C30 C31 1.449(10) . ?
C30 C38 1.415(9) . ?
C31 C37 1.345(9) . ?
C32 C33 1.509(10) . ?
C32 C36 1.341(9) . ?
C33 C34 1.539(10) . ?
C33 C35 1.535(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.435(10) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.409(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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
C1 O1 C26 108.3(5) . . ?
C4 O2 C3 107.4(5) . . ?
C11 O3 C10 107.7(5) . . ?
C16 O4 C17 107.4(5) . . ?
C20 O5 C19 107.0(5) . . ?
C32 O6 C31 109.0(5) . . ?
O1 C1 C2 116.7(5) . . ?
C28 C1 O1 108.4(6) . . ?
C28 C1 C2 134.8(6) . . ?
C1 C2 C3 108.5(6) . . ?
C44 C2 C1 108.8(6) . . ?
C44 C2 C3 109.4(5) . . ?
C45 C2 C1 110.6(5) . . ?
C45 C2 C3 109.4(6) . . ?
C45 C2 C44 110.2(7) . . ?
O2 C3 C2 116.5(6) . . ?
C6 C3 O2 109.2(6) . . ?
C6 C3 C2 134.3(6) . . ?
O2 C4 C7 118.0(6) . . ?
C5 C4 O2 109.3(6) . . ?
C5 C4 C7 132.5(7) . . ?
C4 C5 H5 127.0 . . ?
C4 C5 C6 106.0(7) . . ?
C6 C5 H5 127.0 . . ?
C3 C6 C5 108.1(7) . . ?
C3 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
C8 C7 C4 120.7(7) . . ?
C43 C7 C4 118.5(7) . . ?
C43 C7 C8 120.8(6) . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.2(7) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 119.0(7) . . ?
C8 C9 C14 117.4(6) . . ?
C14 C9 C10 123.6(6) . . ?
O3 C10 C9 118.8(6) . . ?
C13 C10 O3 108.0(6) . . ?
C13 C10 C9 133.2(7) . . ?
O3 C11 C12 110.3(6) . . ?
O3 C11 C33 118.5(6) . 2_656 ?
C12 C11 C33 131.1(7) . 2_656 ?
C11 C12 H12 127.2 . . ?
C11 C12 C13 105.6(7) . . ?
C13 C12 H12 127.2 . . ?
C10 C13 C12 108.3(7) . . ?
C10 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
C9 C14 H14 118.8 . . ?
C15 C14 C9 122.3(6) . . ?
C15 C14 H14 118.8 . . ?
C14 C15 C16 121.8(6) . . ?
C14 C15 C43 118.9(7) . . ?
C43 C15 C16 119.2(6) . . ?
O4 C16 C15 117.5(5) . . ?
C42 C16 O4 109.5(6) . . ?
C42 C16 C15 132.8(6) . . ?
O4 C17 C18 114.5(5) . . ?
C41 C17 O4 107.9(6) . . ?
C41 C17 C18 137.6(7) . . ?
C17 C18 C39 107.4(5) . . ?
C17 C18 C40 110.2(6) . . ?
C19 C18 C17 108.7(6) . . ?
C19 C18 C39 109.3(6) . . ?
C19 C18 C40 109.8(5) . . ?
C39 C18 C40 111.5(6) . . ?
O5 C19 C18 116.9(6) . . ?
C22 C19 O5 108.2(6) . . ?
C22 C19 C18 134.5(6) . . ?
O5 C20 C23 117.0(6) . . ?
C21 C20 O5 111.0(6) . . ?
C21 C20 C23 132.0(7) . . ?
C20 C21 H21 127.2 . . ?
C20 C21 C22 105.5(7) . . ?
C22 C21 H21 127.2 . . ?
C19 C22 C21 108.2(7) . . ?
C19 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
C24 C23 C20 118.1(6) . . ?
C38 C23 C20 120.8(6) . . ?
C38 C23 C24 121.0(6) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.2(6) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 C26 120.6(6) . . ?
C24 C25 C29 120.5(6) . . ?
C29 C25 C26 118.8(6) . . ?
O1 C26 C25 116.7(6) . . ?
C27 C26 O1 107.8(6) . . ?
C27 C26 C25 135.5(7) . . ?
C26 C27 H27 126.7 . . ?
C26 C27 C28 106.6(6) . . ?
C28 C27 H27 126.7 . . ?
C1 C28 C27 108.9(6) . . ?
C1 C28 H28 125.6 . . ?
C27 C28 H28 125.6 . . ?
C25 C29 H29 119.4 . . ?
C30 C29 C25 121.1(6) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 120.5(7) . . ?
C29 C30 C38 118.6(7) . . ?
C38 C30 C31 120.9(6) . . ?
O6 C31 C30 119.6(6) . . ?
C37 C31 O6 108.4(6) . . ?
C37 C31 C30 132.0(7) . . ?
O6 C32 C33 118.4(6) . . ?
C36 C32 O6 106.9(7) . . ?
C36 C32 C33 134.6(7) . . ?
C11 C33 C32 111.3(5) 2_656 . ?
C11 C33 C34 109.2(6) 2_656 . ?
C11 C33 C35 108.3(6) 2_656 . ?
C32 C33 C34 108.7(6) . . ?
C32 C33 C35 109.7(6) . . ?
C35 C33 C34 109.7(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36 125.3 . . ?
C32 C36 C37 109.3(7) . . ?
C37 C36 H36 125.3 . . ?
C31 C37 C36 106.3(7) . . ?
C31 C37 H37 126.8 . . ?
C36 C37 H37 126.8 . . ?
C23 C38 C30 120.5(6) . . ?
C23 C38 H38 119.7 . . ?
C30 C38 H38 119.7 . . ?
C18 C39 H39A 109.5 . . ?
C18 C39 H39B 109.5 . . ?
C18 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C18 C40 H40A 109.5 . . ?
C18 C40 H40B 109.5 . . ?
C18 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C17 C41 H41 125.5 . . ?
C17 C41 C42 109.0(7) . . ?
C42 C41 H41 125.5 . . ?
C16 C42 C41 106.1(6) . . ?
C16 C42 H42 126.9 . . ?
C41 C42 H42 126.9 . . ?
C7 C43 C15 119.2(7) . . ?
C7 C43 H43 120.4 . . ?
C15 C43 H43 120.4 . . ?
C2 C44 H44A 109.5 . . ?
C2 C44 H44B 109.5 . . ?
C2 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C45 H45A 109.5 . . ?
C2 C45 H45B 109.5 . . ?
C2 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.384 0.884 0.384 588.7 57.9 ?
2 0.447 0.744 -0.046 22.8 0.0 ?
3 0.553 0.256 0.046 22.8 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_RINTA01_mj21008_0m          
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: ...
;
_vrf_PLAT026_mj21008_0m          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 33% Check
RESPONSE: ...
;
_vrf_PLAT084_mj21008_0m          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ................... 0.44 Report
RESPONSE: ...
;
_vrf_PLAT340_mj21008_0m          
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01083 Ang.
RESPONSE: ...
;
_vrf_PLAT020_mj21008_0m          
;
PROBLEM: The Value of Rint is Greater Than 0.12 ......... 0.135 Report
RESPONSE: ...
;
_vrf_PLAT082_mj21008_0m          
;
PROBLEM: High R1 Value .................................. 0.14 Report
RESPONSE: ...
;
_vrf_PLAT234_mj21008_0m          
;
PROBLEM: Large Hirshfeld Difference O3 --C10 . 0.16 Ang.
RESPONSE: ...
;
# end Validation Reply Form
