# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_ccq-100k
_database_code_depnum_ccdc_archive 'CCDC 2157615'
loop_
_audit_author_name
_audit_author_address
'Fei Zeng'
;Hunan University of Science and Engineering
China
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_audit_creation_date             2022-01-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C66 H60 O12, 4(C6 H6)'
_chemical_formula_sum            'C90 H84 O12'
_chemical_formula_weight         1357.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   15.3431(2)
_cell_length_b                   15.1750(2)
_cell_length_c                   31.1888(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.9470(10)
_cell_angle_gamma                90
_cell_volume                     7129.60(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11661
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2810
_cell_measurement_theta_min      2.9120
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            21051
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.085
_diffrn_reflns_theta_min         2.886
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 144.00   0.50    1.20    --  111.82  30.00   0.00  132
  2  ω     95.00 165.00   0.50    1.20    --  111.82  45.00-150.00  140
  3  ω     85.00 135.00   0.50    1.20    --  111.82  61.00  60.00  100
  4  ω     89.00 163.00   0.50    1.20    --  111.82  61.00 150.00  148
  5  ω    -45.00   8.00   0.50    0.30    --   39.20 -19.00  30.00  106
  6  ω    -42.00  22.00   0.50    0.30    --   39.20 -19.00  90.00  128
  7  ω    -44.00  23.00   0.50    0.30    --   39.20 -19.00 -30.00  134
  8  ω     22.00  47.00   0.50    0.30    --   39.20-108.00 -76.00   50
  9  ω     38.00  64.00   0.50    1.20    --  111.82 -94.00-120.00   52
 10  ω     39.00  65.00   0.50    1.20    --  111.82-108.00 -76.00   52
 11  ω     76.00 102.00   0.50    1.20    --  111.82-108.00 -76.00   52
 12  ω     73.00  99.00   0.50    1.20    --  111.82 -94.00-120.00   52
 13  ω     33.00  99.00   0.50    1.20    --  111.82 -94.00 -60.00  132
 14  ω     48.00  98.00   0.50    1.20    --  111.82 -94.00 -30.00  100
 15  ω     44.00  91.00   0.50    1.20    --  111.82 -94.00   0.00   94
 16  ω     33.00  91.00   0.50    1.20    --  111.82 -94.00  90.00  116
 17  ω     38.00  64.00   0.50    1.20    --  111.82 -61.00 150.00   52
 18  ω     52.00  93.00   0.50    1.20    --  111.82 -77.00   0.00   82
 19  ω     71.00  96.00   0.50    1.20    --  111.82 -77.00-150.00   50
 20  ω    100.00 155.00   0.50    1.20    --  111.82 108.00  20.00  110
 21  ω    103.00 175.00   0.50    1.20    --  111.82 111.00 -30.00  144
 22  ω    122.00 154.00   0.50    1.20    --  111.82 111.00 -90.00   64
 23  ω    -75.00 -49.00   0.50    0.30    --  -39.20 108.00  20.00   52
 24  ω   -106.00 -41.00   0.50    1.20    --  -62.00 108.00  20.00  130
 25  ω    -27.00   2.00   0.50    1.20    --  -62.00  15.00   0.00   58
 26  ω    -21.00  21.00   0.50    1.20    --  -62.00  15.00 -60.00   84
 27  ω   -140.00-115.00   0.50    1.20    --  -62.00-108.00 -76.00   50
 28  ω   -142.00-115.00   0.50    1.20    --  -62.00-111.00 120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210315000
_diffrn_orient_matrix_UB_12      0.0872332000
_diffrn_orient_matrix_UB_13      0.0251267000
_diffrn_orient_matrix_UB_21      -0.0106771000
_diffrn_orient_matrix_UB_22      -0.0463785000
_diffrn_orient_matrix_UB_23      0.0426131000
_diffrn_orient_matrix_UB_31      0.0995267000
_diffrn_orient_matrix_UB_32      -0.0234232000
_diffrn_orient_matrix_UB_33      0.0090820000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6388
_reflns_number_total             7156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.069
_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)+(0.0732P)²+6.2206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1377
_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
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C11(H11), C13(H13), C14(H14), C19(H19), C22(H22),
 C28(H28), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.25312(7) 0.27916(8) 0.40493(4) 0.0307(3) Uani 1 1 d . . . . .
O2 O 0.38614(7) 0.34531(7) 0.47118(3) 0.0270(2) Uani 1 1 d . . . . .
O3 O 0.39312(7) 0.02479(7) 0.25612(4) 0.0278(2) Uani 1 1 d . . . . .
O4 O 0.47060(7) 0.25799(7) 0.13232(4) 0.0283(2) Uani 1 1 d . . . . .
O5 O 0.80465(7) 0.26208(7) 0.45595(4) 0.0290(2) Uani 1 1 d . . . . .
O6 O 0.89064(7) 0.51316(7) 0.34227(4) 0.0276(2) Uani 1 1 d . . . . .
C1 C 0.23792(13) 0.21117(16) 0.43403(7) 0.0488(5) Uani 1 1 d . . . . .
H1A H 0.254304 0.154196 0.423065 0.073 Uiso 1 1 calc R U . . .
H1B H 0.174969 0.210392 0.436073 0.073 Uiso 1 1 calc R U . . .
H1C H 0.274006 0.222087 0.462999 0.073 Uiso 1 1 calc R U . . .
C2 C 0.34661(13) 0.43050(13) 0.47193(6) 0.0396(4) Uani 1 1 d . . . . .
H2A H 0.288537 0.430877 0.452345 0.059 Uiso 1 1 calc R U . . .
H2B H 0.385088 0.474835 0.462237 0.059 Uiso 1 1 calc R U . . .
H2C H 0.339114 0.444167 0.501727 0.059 Uiso 1 1 calc R U . . .
C3 C 0.33999(10) 0.28701(10) 0.39955(5) 0.0250(3) Uani 1 1 d . . . . .
C4 C 0.36022(9) 0.25887(10) 0.35852(5) 0.0235(3) Uani 1 1 d . . . . .
C5 C 0.29484(10) 0.21772(11) 0.32709(5) 0.0262(3) Uani 1 1 d . . . . .
H5 H 0.236837 0.209630 0.332958 0.031 Uiso 1 1 calc R U . . .
C6 C 0.31370(10) 0.18918(10) 0.28815(5) 0.0261(3) Uani 1 1 d . . . . .
H6 H 0.269115 0.160263 0.267671 0.031 Uiso 1 1 calc R U . . .
C7 C 0.39877(9) 0.20236(10) 0.27822(5) 0.0226(3) Uani 1 1 d . . . . .
C8 C 0.46281(9) 0.24416(10) 0.30849(5) 0.0219(3) Uani 1 1 d . . . . .
H8 H 0.519641 0.254352 0.301560 0.026 Uiso 1 1 calc R U . . .
C9 C 0.44651(9) 0.27230(9) 0.34948(5) 0.0214(3) Uani 1 1 d . . . . .
C10 C 0.51429(9) 0.31227(9) 0.38263(5) 0.0210(3) Uani 1 1 d . . . . .
C11 C 0.60227(9) 0.32610(9) 0.37689(5) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.617704 0.311787 0.349632 0.026 Uiso 1 1 calc R U . . .
C12 C 0.66665(9) 0.35994(10) 0.40990(5) 0.0222(3) Uani 1 1 d . . . . .
C13 C 0.64329(10) 0.38307(10) 0.44983(5) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.687244 0.405914 0.472738 0.030 Uiso 1 1 calc R U . . .
C14 C 0.55786(10) 0.37309(10) 0.45614(5) 0.0246(3) Uani 1 1 d . . . . .
H14 H 0.542752 0.391013 0.482988 0.030 Uiso 1 1 calc R U . . .
C15 C 0.49220(9) 0.33650(10) 0.42320(5) 0.0220(3) Uani 1 1 d . . . . .
C16 C 0.40346(10) 0.32323(10) 0.43068(5) 0.0234(3) Uani 1 1 d . . . . .
C17 C 0.41766(9) 0.17113(10) 0.23558(5) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.41458(9) 0.08143(10) 0.22519(5) 0.0227(3) Uani 1 1 d . . . . .
C19 C 0.43309(9) 0.05334(10) 0.18539(5) 0.0235(3) Uani 1 1 d . . . . .
H19 H 0.433011 -0.007926 0.179120 0.028 Uiso 1 1 calc R U . . .
C20 C 0.45167(9) 0.11322(10) 0.15469(5) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.45337(9) 0.20285(10) 0.16477(5) 0.0227(3) Uani 1 1 d . . . . .
C22 C 0.43787(9) 0.23137(10) 0.20504(5) 0.0231(3) Uani 1 1 d . . . . .
H22 H 0.441064 0.292442 0.211846 0.028 Uiso 1 1 calc R U . . .
C23 C 0.39152(11) -0.06713(11) 0.24643(6) 0.0311(3) Uani 1 1 d . . . . .
H23A H 0.350104 -0.078068 0.218918 0.047 Uiso 1 1 calc R U . . .
H23B H 0.372225 -0.099950 0.270029 0.047 Uiso 1 1 calc R U . . .
H23C H 0.451138 -0.086514 0.243676 0.047 Uiso 1 1 calc R U . . .
C24 C 0.46915(9) 0.08193(10) 0.11096(5) 0.0246(3) Uani 1 1 d . . . . .
H24A H 0.455888 0.018137 0.107904 0.029 Uiso 1 1 calc R U . . .
H24B H 0.428405 0.113014 0.087371 0.029 Uiso 1 1 calc R U . . .
C25 C 0.47290(14) 0.34962(12) 0.14045(6) 0.0411(4) Uani 1 1 d . . . . .
H25A H 0.485373 0.380966 0.114815 0.062 Uiso 1 1 calc R U . . .
H25B H 0.519538 0.362685 0.165771 0.062 Uiso 1 1 calc R U . . .
H25C H 0.415369 0.368773 0.146412 0.062 Uiso 1 1 calc R U . . .
C26 C 0.75991(9) 0.37303(10) 0.40387(5) 0.0220(3) Uani 1 1 d . . . . .
C27 C 0.82906(10) 0.32415(10) 0.42838(5) 0.0234(3) Uani 1 1 d . . . . .
C28 C 0.91615(9) 0.33932(10) 0.42357(5) 0.0237(3) Uani 1 1 d . . . . .
H28 H 0.962837 0.305881 0.440365 0.028 Uiso 1 1 calc R U . . .
C29 C 0.93608(9) 0.40256(10) 0.39461(5) 0.0227(3) Uani 1 1 d . . . . .
C30 C 0.86670(10) 0.45087(10) 0.36992(5) 0.0238(3) Uani 1 1 d . . . . .
C31 C 0.77957(10) 0.43605(10) 0.37472(5) 0.0234(3) Uani 1 1 d . . . . .
H31 H 0.732881 0.469406 0.357869 0.028 Uiso 1 1 calc R U . . .
C32 C 0.87020(11) 0.20037(11) 0.47533(6) 0.0328(4) Uani 1 1 d . . . . .
H32A H 0.894624 0.170381 0.452408 0.049 Uiso 1 1 calc R U . . .
H32B H 0.843223 0.156864 0.492027 0.049 Uiso 1 1 calc R U . . .
H32C H 0.917935 0.231362 0.494906 0.049 Uiso 1 1 calc R U . . .
C33 C 0.82238(11) 0.54664(11) 0.30910(5) 0.0318(4) Uani 1 1 d . . . . .
H33A H 0.793810 0.497808 0.291180 0.048 Uiso 1 1 calc R U . . .
H33B H 0.847971 0.587807 0.290671 0.048 Uiso 1 1 calc R U . . .
H33C H 0.778223 0.577412 0.322527 0.048 Uiso 1 1 calc R U . . .
C34 C 0.61483(14) 0.08974(13) 0.36564(7) 0.0446(5) Uani 1 1 d . . . . .
H34 H 0.565107 0.118134 0.373647 0.054 Uiso 1 1 calc R U . . .
C35 C 0.60508(15) 0.04451(14) 0.32646(7) 0.0476(5) Uani 1 1 d . . . . .
H35 H 0.548936 0.041705 0.307411 0.057 Uiso 1 1 calc R U . . .
C36 C 0.67881(16) 0.00319(13) 0.31539(7) 0.0505(5) Uani 1 1 d . . . . .
H36 H 0.673011 -0.028047 0.288595 0.061 Uiso 1 1 calc R U . . .
C37 C 0.75996(15) 0.00741(14) 0.34307(8) 0.0528(5) Uani 1 1 d . . . . .
H37 H 0.809957 -0.021040 0.335378 0.063 Uiso 1 1 calc R U . . .
C38 C 0.76886(15) 0.05228(15) 0.38150(8) 0.0537(5) Uani 1 1 d . . . . .
H38 H 0.825112 0.055120 0.400458 0.064 Uiso 1 1 calc R U . . .
C39 C 0.69653(15) 0.09363(14) 0.39302(7) 0.0493(5) Uani 1 1 d . . . . .
H39 H 0.703101 0.124801 0.419860 0.059 Uiso 1 1 calc R U . . .
C40 C 0.4798(2) 0.0576(2) 0.46523(9) 0.0743(8) Uani 1 1 d . . . . .
H40 H 0.465631 0.097355 0.441392 0.089 Uiso 1 1 calc R U . . .
C41 C 0.5465(2) -0.0019(2) 0.46668(9) 0.0720(8) Uani 1 1 d . . . . .
H41 H 0.579325 -0.003788 0.443737 0.086 Uiso 1 1 calc R U . . .
C42 C 0.5668(2) -0.0594(2) 0.50130(11) 0.0764(8) Uani 1 1 d . . . . .
H42 H 0.613551 -0.100781 0.502032 0.092 Uiso 1 1 calc R U . . .
C43 C 0.72553(11) 0.21858(11) 0.28765(6) 0.0351(4) Uani 1 1 d . . . . .
H43 H 0.708585 0.197071 0.313474 0.042 Uiso 1 1 calc R U . . .
C44 C 0.80096(11) 0.27013(11) 0.29053(6) 0.0348(4) Uani 1 1 d . . . . .
H44 H 0.835841 0.283749 0.318289 0.042 Uiso 1 1 calc R U . . .
C45 C 0.82538(11) 0.30172(11) 0.25290(6) 0.0355(4) Uani 1 1 d . . . . .
H45 H 0.876932 0.337274 0.254799 0.043 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 C1 1.422(2) . ?
O1 C3 1.3799(17) . ?
O2 C2 1.430(2) . ?
O2 C16 1.3807(17) . ?
O3 C18 1.3778(18) . ?
O3 C23 1.4265(19) . ?
O4 C21 1.3771(18) . ?
O4 C25 1.413(2) . ?
O5 C27 1.3745(18) . ?
O5 C32 1.4223(19) . ?
O6 C30 1.3756(18) . ?
O6 C33 1.4191(19) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.438(2) . ?
C3 C16 1.354(2) . ?
C4 C5 1.408(2) . ?
C4 C9 1.4197(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.371(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.4118(19) . ?
C7 C8 1.381(2) . ?
C7 C17 1.491(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.415(2) . ?
C9 C10 1.453(2) . ?
C10 C11 1.4107(19) . ?
C10 C15 1.4192(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(2) . ?
C12 C13 1.404(2) . ?
C12 C26 1.4914(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.409(2) . ?
C15 C16 1.4385(19) . ?
C17 C18 1.398(2) . ?
C17 C22 1.397(2) . ?
C18 C19 1.392(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 C21 1.395(2) . ?
C20 C24 1.515(2) . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C29 1.5153(19) 7_655 ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.397(2) . ?
C26 C31 1.392(2) . ?
C27 C28 1.392(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(2) . ?
C29 C30 1.397(2) . ?
C30 C31 1.391(2) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.385(3) . ?
C34 C39 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.363(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(3) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.359(4) . ?
C40 C42 1.374(4) 5_656 ?
C41 H41 0.9500 . ?
C41 C42 1.377(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.386(2) . ?
C43 C45 1.389(3) 7_655 ?
C44 H44 0.9500 . ?
C44 C45 1.384(3) . ?
C45 H45 0.9500 . ?

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
C3 O1 C1 114.81(13) . . ?
C16 O2 C2 112.97(12) . . ?
C18 O3 C23 117.28(12) . . ?
C21 O4 C25 117.89(12) . . ?
C27 O5 C32 117.53(12) . . ?
C30 O6 C33 117.07(12) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 117.35(13) . . ?
C16 C3 O1 121.84(13) . . ?
C16 C3 C4 120.75(13) . . ?
C5 C4 C3 120.37(13) . . ?
C5 C4 C9 119.56(13) . . ?
C9 C4 C3 120.07(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.96(13) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.59(14) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 C17 119.67(13) . . ?
C8 C7 C6 118.86(13) . . ?
C8 C7 C17 121.47(12) . . ?
C7 C8 H8 118.9 . . ?
C7 C8 C9 122.11(13) . . ?
C9 C8 H8 118.9 . . ?
C4 C9 C10 119.16(13) . . ?
C8 C9 C4 117.88(13) . . ?
C8 C9 C10 122.94(12) . . ?
C11 C10 C9 123.01(13) . . ?
C11 C10 C15 118.09(13) . . ?
C15 C10 C9 118.87(13) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 C10 121.75(13) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.10(13) . . ?
C11 C12 C26 121.49(13) . . ?
C13 C12 C26 119.40(13) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.79(14) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.65(13) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 C16 120.12(13) . . ?
C14 C15 C10 119.57(13) . . ?
C14 C15 C16 120.31(13) . . ?
O2 C16 C15 117.83(13) . . ?
C3 C16 O2 121.15(13) . . ?
C3 C16 C15 120.97(13) . . ?
C18 C17 C7 120.83(13) . . ?
C22 C17 C7 120.41(13) . . ?
C22 C17 C18 118.77(13) . . ?
O3 C18 C17 116.56(13) . . ?
O3 C18 C19 123.35(14) . . ?
C19 C18 C17 120.09(14) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.20(14) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C21 118.69(13) . . ?
C19 C20 C24 120.68(14) . . ?
C21 C20 C24 120.63(13) . . ?
O4 C21 C20 115.13(13) . . ?
O4 C21 C22 124.36(14) . . ?
C22 C21 C20 120.51(14) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 C17 120.68(14) . . ?
C21 C22 H22 119.7 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.0 . . ?
C20 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C29 C24 C20 113.09(12) 7_655 . ?
C29 C24 H24A 109.0 7_655 . ?
C29 C24 H24B 109.0 7_655 . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C12 120.49(13) . . ?
C31 C26 C12 120.40(13) . . ?
C31 C26 C27 119.08(13) . . ?
O5 C27 C26 115.93(13) . . ?
O5 C27 C28 124.20(13) . . ?
C28 C27 C26 119.87(14) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.20(14) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C24 121.05(13) . 7_655 ?
C28 C29 C30 118.78(13) . . ?
C30 C29 C24 120.16(13) . 7_655 ?
O6 C30 C29 116.10(12) . . ?
O6 C30 C31 123.70(13) . . ?
C31 C30 C29 120.19(14) . . ?
C26 C31 H31 119.6 . . ?
C30 C31 C26 120.88(14) . . ?
C30 C31 H31 119.6 . . ?
O5 C32 H32A 109.5 . . ?
O5 C32 H32B 109.5 . . ?
O5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O6 C33 H33A 109.5 . . ?
O6 C33 H33B 109.5 . . ?
O6 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 119.9 . . ?
C39 C34 H34 119.9 . . ?
C39 C34 C35 120.10(19) . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(2) . . ?
C36 C35 H35 120.5 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(2) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 C38 120.1(2) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 H40 120.5 . . ?
C41 C40 C42 119.1(3) . 5_656 ?
C42 C40 H40 120.5 5_656 . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C40 C42 C41 120.7(3) 5_656 . ?
C40 C42 H42 119.7 5_656 . ?
C41 C42 H42 119.7 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C45 120.18(17) . 7_655 ?
C45 C43 H43 119.9 7_655 . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.86(17) . . ?
C45 C44 H44 120.1 . . ?
C43 C45 H45 120.0 7_655 . ?
C44 C45 C43 119.96(16) . 7_655 ?
C44 C45 H45 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C3 C4 C5 -5.6(2) . . . . ?
O1 C3 C4 C9 174.50(13) . . . . ?
O1 C3 C16 O2 7.1(2) . . . . ?
O1 C3 C16 C15 -175.57(13) . . . . ?
O3 C18 C19 C20 177.94(13) . . . . ?
O4 C21 C22 C17 177.63(13) . . . . ?
O5 C27 C28 C29 179.18(13) . . . . ?
O6 C30 C31 C26 -178.82(13) . . . . ?
C1 O1 C3 C4 107.98(18) . . . . ?
C1 O1 C3 C16 -74.8(2) . . . . ?
C2 O2 C16 C3 -84.70(18) . . . . ?
C2 O2 C16 C15 97.85(16) . . . . ?
C3 C4 C5 C6 -178.85(15) . . . . ?
C3 C4 C9 C8 -179.43(14) . . . . ?
C3 C4 C9 C10 1.8(2) . . . . ?
C4 C3 C16 O2 -175.85(14) . . . . ?
C4 C3 C16 C15 1.5(2) . . . . ?
C4 C5 C6 C7 -1.6(2) . . . . ?
C4 C9 C10 C11 178.40(13) . . . . ?
C4 C9 C10 C15 0.2(2) . . . . ?
C5 C4 C9 C8 0.7(2) . . . . ?
C5 C4 C9 C10 -178.07(14) . . . . ?
C5 C6 C7 C8 0.3(2) . . . . ?
C5 C6 C7 C17 -179.71(15) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C6 C7 C17 C18 -63.5(2) . . . . ?
C6 C7 C17 C22 115.79(16) . . . . ?
C7 C8 C9 C4 -2.0(2) . . . . ?
C7 C8 C9 C10 176.73(14) . . . . ?
C7 C17 C18 O3 0.2(2) . . . . ?
C7 C17 C18 C19 -179.49(13) . . . . ?
C7 C17 C22 C21 -178.38(13) . . . . ?
C8 C7 C17 C18 116.48(16) . . . . ?
C8 C7 C17 C22 -64.2(2) . . . . ?
C8 C9 C10 C11 -0.3(2) . . . . ?
C8 C9 C10 C15 -178.51(13) . . . . ?
C9 C4 C5 C6 1.0(2) . . . . ?
C9 C10 C11 C12 -176.46(14) . . . . ?
C9 C10 C15 C14 178.25(13) . . . . ?
C9 C10 C15 C16 -1.4(2) . . . . ?
C10 C11 C12 C13 -1.5(2) . . . . ?
C10 C11 C12 C26 178.98(13) . . . . ?
C10 C15 C16 O2 177.98(13) . . . . ?
C10 C15 C16 C3 0.5(2) . . . . ?
C11 C10 C15 C14 -0.1(2) . . . . ?
C11 C10 C15 C16 -179.67(13) . . . . ?
C11 C12 C13 C14 -0.5(2) . . . . ?
C11 C12 C26 C27 -114.59(16) . . . . ?
C11 C12 C26 C31 67.4(2) . . . . ?
C12 C13 C14 C15 2.2(2) . . . . ?
C12 C26 C27 O5 3.0(2) . . . . ?
C12 C26 C27 C28 -177.66(13) . . . . ?
C12 C26 C31 C30 177.82(13) . . . . ?
C13 C12 C26 C27 65.91(19) . . . . ?
C13 C12 C26 C31 -112.10(16) . . . . ?
C13 C14 C15 C10 -1.9(2) . . . . ?
C13 C14 C15 C16 177.69(14) . . . . ?
C14 C15 C16 O2 -1.6(2) . . . . ?
C14 C15 C16 C3 -179.08(14) . . . . ?
C15 C10 C11 C12 1.8(2) . . . . ?
C16 C3 C4 C5 177.18(15) . . . . ?
C16 C3 C4 C9 -2.7(2) . . . . ?
C17 C7 C8 C9 -178.49(14) . . . . ?
C17 C18 C19 C20 -2.4(2) . . . . ?
C18 C17 C22 C21 0.9(2) . . . . ?
C18 C19 C20 C21 1.3(2) . . . . ?
C18 C19 C20 C24 -178.26(13) . . . . ?
C19 C20 C21 O4 -178.82(12) . . . . ?
C19 C20 C21 C22 0.8(2) . . . . ?
C19 C20 C24 C29 -112.90(15) . . . 7_655 ?
C20 C21 C22 C17 -2.0(2) . . . . ?
C21 C20 C24 C29 67.51(18) . . . 7_655 ?
C22 C17 C18 O3 -179.09(12) . . . . ?
C22 C17 C18 C19 1.2(2) . . . . ?
C23 O3 C18 C17 -178.71(13) . . . . ?
C23 O3 C18 C19 1.0(2) . . . . ?
C24 C20 C21 O4 0.78(19) . . . . ?
C24 C20 C21 C22 -179.58(12) . . . . ?
C24 C29 C30 O6 -2.0(2) 7_655 . . . ?
C24 C29 C30 C31 179.38(13) 7_655 . . . ?
C25 O4 C21 C20 179.77(14) . . . . ?
C25 O4 C21 C22 0.1(2) . . . . ?
C26 C12 C13 C14 179.00(14) . . . . ?
C26 C27 C28 C29 -0.1(2) . . . . ?
C27 C26 C31 C30 -0.2(2) . . . . ?
C27 C28 C29 C24 -179.21(13) . . . 7_655 ?
C27 C28 C29 C30 -0.4(2) . . . . ?
C28 C29 C30 O6 179.23(13) . . . . ?
C28 C29 C30 C31 0.6(2) . . . . ?
C29 C30 C31 C26 -0.3(2) . . . . ?
C31 C26 C27 O5 -178.94(13) . . . . ?
C31 C26 C27 C28 0.4(2) . . . . ?
C32 O5 C27 C26 168.74(14) . . . . ?
C32 O5 C27 C28 -10.5(2) . . . . ?
C33 O6 C30 C29 164.08(13) . . . . ?
C33 O6 C30 C31 -17.3(2) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.2(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C34 0.0(3) . . . . ?
C39 C34 C35 C36 0.1(3) . . . . ?
C40 C41 C42 C40 0.0(5) . . . 5_656 ?
C42 C40 C41 C42 0.0(5) 5_656 . . . ?
C43 C44 C45 C43 -0.3(3) . . . 7_655 ?
C45 C43 C44 C45 0.3(3) 7_655 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.177
_oxdiff_exptl_absorpt_empirical_full_min 0.668
