# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 2086311'
loop_
_audit_author_name
_audit_author_address
'xinyu pang'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2021-05-27 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_audit_creation_date             2019-05-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H42 O6'
_chemical_formula_sum            'C54 H42 O6'
_chemical_formula_weight         786.87
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6595(3)
_cell_length_b                   29.5566(7)
_cell_length_c                   13.7247(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.5770(10)
_cell_angle_gamma                90
_cell_volume                     4367.27(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      60.17
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0838 before and 0.0642 after correction. The Ratio of minimum to maximum transmission is 0.8573. 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    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24266
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        60.247
_diffrn_reflns_theta_max         60.247
_diffrn_reflns_theta_min         2.990
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4740
_reflns_number_total             6479
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.059
_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)+(0.0466P)²+1.5270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1162
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C19(H19A,H19B), C26(H26A,H26B), C8(H8A,H8B), C1(H1A,H1B),
 C37(H37A,H37B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C15(H15), C47(H47), C46(H46), C28(H28), C11(H11), C21(H21),
 C35(H35), C6(H6), C51(H51), C22(H22), C24(H24), C49(H49), C33(H33), C3(H3),
 C4(H4), C23(H23), C12(H12), C34(H34), C17(H17), C5(H5), C54(H54), C40(H40),
 C18(H18), C31(H31), C41(H41), C30(H30), C53(H53), C39(H39), C42(H42)
;
_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
O6 O 0.45512(15) 0.28533(6) 0.20051(13) 0.0431(4) Uani 1 1 d . . . . .
O2 O -0.27185(14) 0.68365(6) 0.24566(13) 0.0430(4) Uani 1 1 d . . . . .
O5 O 0.84613(14) 0.31392(6) 0.79990(13) 0.0420(4) Uani 1 1 d . . . . .
O3 O 0.38653(15) 0.46987(6) 0.77692(13) 0.0447(4) Uani 1 1 d . . . . .
O1 O 0.02028(16) 0.68199(6) 0.82882(13) 0.0471(4) Uani 1 1 d . . . . .
O4 O 0.14491(17) 0.47949(6) 0.23696(14) 0.0506(5) Uani 1 1 d . . . . .
C14 C 0.6144(2) 0.29227(8) 0.52997(19) 0.0337(5) Uani 1 1 d . . . . .
C7 C 0.3976(2) 0.36384(8) 0.14732(18) 0.0344(5) Uani 1 1 d . . . . .
C45 C -0.1992(2) 0.64844(8) 0.23600(19) 0.0365(6) Uani 1 1 d . . . . .
C48 C -0.0812(2) 0.57933(8) 0.28554(18) 0.0354(6) Uani 1 1 d . . . . .
C50 C -0.0515(2) 0.58237(8) 0.19488(19) 0.0360(6) Uani 1 1 d . . . . .
C29 C 0.2139(2) 0.56126(9) 0.84592(19) 0.0379(6) Uani 1 1 d . . . . .
C10 C 0.4410(2) 0.27591(8) 0.36674(19) 0.0379(6) Uani 1 1 d . . . . .
H10 H 0.3583 0.2655 0.3307 0.046 Uiso 1 1 calc R . . . .
C15 C 0.6670(2) 0.29425(8) 0.64252(19) 0.0365(6) Uani 1 1 d . . . . .
H15 H 0.6201 0.2849 0.6822 0.044 Uiso 1 1 calc R . . . .
C9 C 0.5122(2) 0.28991(8) 0.30955(19) 0.0373(6) Uani 1 1 d . . . . .
C43 C -0.2375(2) 0.68858(8) 0.43369(19) 0.0369(6) Uani 1 1 d . . . . .
C20 C 0.6844(2) 0.34106(8) 0.86022(18) 0.0365(6) Uani 1 1 d . . . . .
C36 C 0.0856(2) 0.64310(9) 0.82821(19) 0.0389(6) Uani 1 1 d . . . . .
C38 C -0.0766(2) 0.70613(8) 0.64217(19) 0.0377(6) Uani 1 1 d . . . . .
C32 C 0.1899(2) 0.58967(9) 0.75734(19) 0.0382(6) Uani 1 1 d . . . . .
C13 C 0.6858(2) 0.30604(8) 0.4721(2) 0.0361(6) Uani 1 1 d . . . . .
C47 C -0.1566(2) 0.61304(8) 0.30426(19) 0.0375(6) Uani 1 1 d . . . . .
H47 H -0.1775 0.6110 0.3645 0.045 Uiso 1 1 calc R . . . .
C27 C 0.3194(2) 0.50810(9) 0.77605(19) 0.0392(6) Uani 1 1 d . . . . .
C25 C 0.5143(2) 0.40748(8) 0.86251(18) 0.0366(6) Uani 1 1 d . . . . .
C46 C -0.1701(2) 0.65152(9) 0.14552(19) 0.0399(6) Uani 1 1 d . . . . .
H46 H -0.2006 0.6762 0.0981 0.048 Uiso 1 1 calc R . . . .
C28 C 0.2800(2) 0.52034(8) 0.85422(19) 0.0382(6) Uani 1 1 d . . . . .
H28 H 0.2970 0.5014 0.9140 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7854(2) 0.30978(8) 0.69224(19) 0.0367(6) Uani 1 1 d . . . . .
C11 C 0.4914(2) 0.27732(8) 0.47449(19) 0.0364(6) Uani 1 1 d . . . . .
H11 H 0.4427 0.2681 0.5128 0.044 Uiso 1 1 calc R . . . .
C2 C 0.2591(2) 0.44056(9) 0.15185(19) 0.0378(6) Uani 1 1 d . . . . .
C21 C 0.6069(2) 0.33407(8) 0.91404(19) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.6113 0.3064 0.9506 0.048 Uiso 1 1 calc R . . . .
C35 C 0.1085(2) 0.61468(9) 0.91549(19) 0.0410(6) Uani 1 1 d . . . . .
H35 H 0.0798 0.6232 0.9690 0.049 Uiso 1 1 calc R . . . .
C6 C 0.4400(2) 0.40671(9) 0.13844(19) 0.0400(6) Uani 1 1 d . . . . .
H6 H 0.5172 0.4101 0.1309 0.048 Uiso 1 1 calc R . . . .
C51 C 0.0255(2) 0.54864(9) 0.17687(19) 0.0391(6) Uani 1 1 d . . . . .
H51 H 0.0463 0.5506 0.1165 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5234(2) 0.36683(9) 0.91499(19) 0.0406(6) Uani 1 1 d . . . . .
H22 H 0.4711 0.3614 0.9524 0.049 Uiso 1 1 calc R . . . .
C24 C 0.5903(2) 0.41434(8) 0.80736(19) 0.0396(6) Uani 1 1 d . . . . .
H24 H 0.5845 0.4418 0.7697 0.047 Uiso 1 1 calc R . . . .
C49 C -0.0988(2) 0.61930(9) 0.12601(19) 0.0406(6) Uani 1 1 d . . . . .
H49 H -0.0802 0.6217 0.0646 0.049 Uiso 1 1 calc R . . . .
C33 C 0.1258(2) 0.63105(9) 0.7502(2) 0.0407(6) Uani 1 1 d . . . . .
H33 H 0.1106 0.6504 0.6913 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2182(2) 0.39766(9) 0.1633(2) 0.0428(6) Uani 1 1 d . . . . .
H3 H 0.1424 0.3943 0.1733 0.051 Uiso 1 1 calc R . . . .
C44 C -0.3261(2) 0.67889(9) 0.32245(19) 0.0426(6) Uani 1 1 d . . . . .
H44A H -0.3579 0.6476 0.3192 0.051 Uiso 1 1 calc R . . . .
H44B H -0.3978 0.6997 0.3042 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2854(2) 0.35988(9) 0.16051(19) 0.0416(6) Uani 1 1 d . . . . .
H4 H 0.2551 0.3308 0.1676 0.050 Uiso 1 1 calc R . . . .
C23 C 0.6750(2) 0.38152(8) 0.80666(19) 0.0392(6) Uani 1 1 d . . . . .
H23 H 0.7271 0.3868 0.7690 0.047 Uiso 1 1 calc R . . . .
C12 C 0.6305(2) 0.30472(8) 0.35953(19) 0.0393(6) Uani 1 1 d . . . . .
H12 H 0.6769 0.3143 0.3195 0.047 Uiso 1 1 calc R . . . .
C34 C 0.1711(2) 0.57513(9) 0.92447(19) 0.0407(6) Uani 1 1 d . . . . .
H34 H 0.1863 0.5565 0.9846 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8573(2) 0.32272(9) 0.6345(2) 0.0425(6) Uani 1 1 d . . . . .
H17 H 0.9401 0.3329 0.6706 0.051 Uiso 1 1 calc R . . . .
C19 C 0.7781(2) 0.30509(9) 0.8649(2) 0.0419(6) Uani 1 1 d . . . . .
H19A H 0.8376 0.3020 0.9390 0.050 Uiso 1 1 calc R . . . .
H19B H 0.7343 0.2758 0.8434 0.050 Uiso 1 1 calc R . . . .
C5 C 0.3715(2) 0.44485(9) 0.1404(2) 0.0418(6) Uani 1 1 d . . . . .
H5 H 0.4019 0.4740 0.1338 0.050 Uiso 1 1 calc R . . . .
C26 C 0.4264(2) 0.44317(9) 0.87037(19) 0.0401(6) Uani 1 1 d . . . . .
H26A H 0.3539 0.4288 0.8784 0.048 Uiso 1 1 calc R . . . .
H26B H 0.4687 0.4625 0.9328 0.048 Uiso 1 1 calc R . . . .
C54 C -0.0332(2) 0.54239(9) 0.3547(2) 0.0441(6) Uani 1 1 d . . . . .
H54 H -0.0522 0.5398 0.4158 0.053 Uiso 1 1 calc R . . . .
C40 C -0.1606(2) 0.67093(9) 0.6193(2) 0.0468(7) Uani 1 1 d . . . . .
H40 H -0.1646 0.6525 0.6746 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8088(2) 0.32067(9) 0.5276(2) 0.0423(6) Uani 1 1 d . . . . .
H18 H 0.8585 0.3292 0.4896 0.051 Uiso 1 1 calc R . . . .
C8 C 0.4685(2) 0.32235(8) 0.1382(2) 0.0422(6) Uani 1 1 d . . . . .
H8A H 0.4385 0.3129 0.0634 0.051 Uiso 1 1 calc R . . . .
H8B H 0.5577 0.3301 0.1613 0.051 Uiso 1 1 calc R . . . .
C52 C 0.0694(2) 0.51368(9) 0.2458(2) 0.0417(6) Uani 1 1 d . . . . .
C31 C 0.2295(2) 0.57501(9) 0.6771(2) 0.0442(6) Uani 1 1 d . . . . .
H31 H 0.2118 0.5931 0.6158 0.053 Uiso 1 1 calc R . . . .
C41 C -0.2392(2) 0.66239(9) 0.5158(2) 0.0451(6) Uani 1 1 d . . . . .
H41 H -0.2957 0.6378 0.5012 0.054 Uiso 1 1 calc R . . . .
C1 C 0.1811(2) 0.48126(9) 0.1490(2) 0.0445(6) Uani 1 1 d . . . . .
H1A H 0.2292 0.5092 0.1521 0.053 Uiso 1 1 calc R . . . .
H1B H 0.1065 0.4816 0.0825 0.053 Uiso 1 1 calc R . . . .
C30 C 0.2928(2) 0.53537(9) 0.6862(2) 0.0453(6) Uani 1 1 d . . . . .
H30 H 0.3189 0.5262 0.6317 0.054 Uiso 1 1 calc R . . . .
C53 C 0.0395(2) 0.51038(9) 0.3356(2) 0.0479(7) Uani 1 1 d . . . . .
H53 H 0.0701 0.4858 0.3830 0.057 Uiso 1 1 calc R . . . .
C39 C -0.0752(2) 0.73264(9) 0.5601(2) 0.0502(7) Uani 1 1 d . . . . .
H39 H -0.0185 0.7572 0.5744 0.060 Uiso 1 1 calc R . . . .
C42 C -0.1548(2) 0.72420(9) 0.4571(2) 0.0504(7) Uani 1 1 d . . . . .
H42 H -0.1526 0.7431 0.4019 0.060 Uiso 1 1 calc R . . . .
C37 C 0.0124(2) 0.71630(9) 0.7529(2) 0.0480(7) Uani 1 1 d . . . . .
H37A H 0.0962 0.7210 0.7522 0.058 Uiso 1 1 calc R . . . .
H37B H -0.0131 0.7450 0.7759 0.058 Uiso 1 1 calc R . . . .


_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
O6 C9 1.391(3) . ?
O6 C8 1.433(3) . ?
O2 C45 1.380(3) . ?
O2 C44 1.429(3) . ?
O5 C16 1.377(3) . ?
O5 C19 1.427(3) . ?
O3 C27 1.372(3) . ?
O3 C26 1.423(3) . ?
O1 C36 1.381(3) . ?
O1 C37 1.431(3) . ?
O4 C52 1.376(3) . ?
O4 C1 1.425(3) . ?
C14 C15 1.428(3) . ?
C14 C13 1.413(3) . ?
C14 C11 1.412(3) . ?
C7 C6 1.383(3) . ?
C7 C4 1.392(3) . ?
C7 C8 1.511(3) . ?
C45 C47 1.365(3) . ?
C45 C46 1.410(3) . ?
C48 C50 1.416(3) . ?
C48 C47 1.416(3) . ?
C48 C54 1.413(3) . ?
C50 C51 1.426(3) . ?
C50 C49 1.410(3) . ?
C29 C32 1.414(3) . ?
C29 C28 1.415(3) . ?
C29 C34 1.411(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.406(3) . ?
C10 C11 1.366(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(3) . ?
C9 C12 1.356(3) . ?
C43 C44 1.507(3) . ?
C43 C41 1.373(3) . ?
C43 C42 1.379(4) . ?
C20 C21 1.385(3) . ?
C20 C23 1.386(3) . ?
C20 C19 1.508(3) . ?
C36 C35 1.402(4) . ?
C36 C33 1.371(3) . ?
C38 C40 1.380(4) . ?
C38 C39 1.378(4) . ?
C38 C37 1.506(4) . ?
C32 C33 1.417(4) . ?
C32 C31 1.415(3) . ?
C13 C12 1.428(3) . ?
C13 C18 1.409(3) . ?
C47 H47 0.9500 . ?
C27 C28 1.368(3) . ?
C27 C30 1.404(4) . ?
C25 C22 1.384(3) . ?
C25 C24 1.384(3) . ?
C25 C26 1.503(3) . ?
C46 H46 0.9500 . ?
C46 C49 1.357(3) . ?
C28 H28 0.9500 . ?
C16 C17 1.410(3) . ?
C11 H11 0.9500 . ?
C2 C3 1.384(4) . ?
C2 C5 1.385(3) . ?
C2 C1 1.499(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.359(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.361(3) . ?
C22 H22 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.387(4) . ?
C49 H49 0.9500 . ?
C33 H33 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.373(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C4 H4 0.9500 . ?
C23 H23 0.9500 . ?
C12 H12 0.9500 . ?
C34 H34 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.356(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C5 H5 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C54 H54 0.9500 . ?
C54 C53 1.361(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(4) . ?
C18 H18 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C52 C53 1.407(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.364(4) . ?
C41 H41 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C30 H30 0.9500 . ?
C53 H53 0.9500 . ?
C39 H39 0.9500 . ?
C39 C42 1.384(4) . ?
C42 H42 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
C9 O6 C8 116.77(18) . . ?
C45 O2 C44 117.30(19) . . ?
C16 O5 C19 118.33(18) . . ?
C27 O3 C26 116.89(19) . . ?
C36 O1 C37 117.8(2) . . ?
C52 O4 C1 117.13(19) . . ?
C13 C14 C15 119.7(2) . . ?
C11 C14 C15 121.4(2) . . ?
C11 C14 C13 118.8(2) . . ?
C6 C7 C4 118.3(2) . . ?
C6 C7 C8 120.7(2) . . ?
C4 C7 C8 120.9(2) . . ?
O2 C45 C46 113.6(2) . . ?
C47 C45 O2 126.0(2) . . ?
C47 C45 C46 120.5(2) . . ?
C47 C48 C50 119.5(2) . . ?
C54 C48 C50 118.2(2) . . ?
C54 C48 C47 122.3(2) . . ?
C48 C50 C51 119.4(2) . . ?
C49 C50 C48 118.3(2) . . ?
C49 C50 C51 122.3(2) . . ?
C32 C29 C28 119.9(2) . . ?
C34 C29 C32 118.2(2) . . ?
C34 C29 C28 121.9(2) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C11 C10 C9 119.6(2) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
O6 C9 C10 115.5(2) . . ?
C12 C9 O6 123.3(2) . . ?
C12 C9 C10 121.1(2) . . ?
C41 C43 C44 120.2(2) . . ?
C41 C43 C42 117.9(2) . . ?
C42 C43 C44 121.8(2) . . ?
C21 C20 C23 118.5(2) . . ?
C21 C20 C19 118.8(2) . . ?
C23 C20 C19 122.7(2) . . ?
O1 C36 C35 114.7(2) . . ?
C33 C36 O1 125.2(2) . . ?
C33 C36 C35 120.1(2) . . ?
C40 C38 C37 122.3(2) . . ?
C39 C38 C40 118.2(2) . . ?
C39 C38 C37 119.5(2) . . ?
C29 C32 C33 119.8(2) . . ?
C29 C32 C31 118.1(2) . . ?
C31 C32 C33 122.1(2) . . ?
C14 C13 C12 118.8(2) . . ?
C18 C13 C14 118.7(2) . . ?
C18 C13 C12 122.4(2) . . ?
C45 C47 C48 120.2(2) . . ?
C45 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
O3 C27 C30 114.4(2) . . ?
C28 C27 O3 125.0(2) . . ?
C28 C27 C30 120.6(2) . . ?
C22 C25 C24 118.3(2) . . ?
C22 C25 C26 119.4(2) . . ?
C24 C25 C26 122.3(2) . . ?
C45 C46 H46 120.0 . . ?
C49 C46 C45 120.1(2) . . ?
C49 C46 H46 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
O5 C16 C17 114.0(2) . . ?
C15 C16 O5 124.9(2) . . ?
C15 C16 C17 121.1(2) . . ?
C14 C11 H11 119.4 . . ?
C10 C11 C14 121.3(2) . . ?
C10 C11 H11 119.4 . . ?
C3 C2 C5 118.6(2) . . ?
C3 C2 C1 120.4(2) . . ?
C5 C2 C1 121.0(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C36 C35 H35 119.6 . . ?
C34 C35 C36 120.8(2) . . ?
C34 C35 H35 119.6 . . ?
C7 C6 H6 119.5 . . ?
C7 C6 C5 121.0(2) . . ?
C5 C6 H6 119.5 . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C25 C22 H22 119.4 . . ?
C21 C22 C25 121.3(2) . . ?
C21 C22 H22 119.4 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.6(2) . . ?
C23 C24 H24 119.7 . . ?
C50 C49 H49 119.3 . . ?
C46 C49 C50 121.5(2) . . ?
C46 C49 H49 119.3 . . ?
C36 C33 C32 120.0(2) . . ?
C36 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.1(2) . . ?
C4 C3 H3 119.4 . . ?
O2 C44 C43 113.76(19) . . ?
O2 C44 H44A 108.8 . . ?
O2 C44 H44B 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C7 C4 H4 119.7 . . ?
C3 C4 C7 120.7(2) . . ?
C3 C4 H4 119.7 . . ?
C20 C23 C24 120.8(2) . . ?
C20 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C9 C12 C13 120.3(2) . . ?
C9 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C29 C34 H34 119.5 . . ?
C35 C34 C29 121.1(2) . . ?
C35 C34 H34 119.5 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
O5 C19 C20 114.3(2) . . ?
O5 C19 H19A 108.7 . . ?
O5 C19 H19B 108.7 . . ?
C20 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C2 C5 C6 120.3(2) . . ?
C2 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
O3 C26 C25 108.69(19) . . ?
O3 C26 H26A 110.0 . . ?
O3 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.3 . . ?
C48 C54 H54 119.2 . . ?
C53 C54 C48 121.5(2) . . ?
C53 C54 H54 119.2 . . ?
C38 C40 H40 119.9 . . ?
C38 C40 C41 120.1(2) . . ?
C41 C40 H40 119.9 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 H18 119.6 . . ?
O6 C8 C7 112.4(2) . . ?
O6 C8 H8A 109.1 . . ?
O6 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
O4 C52 C53 114.1(2) . . ?
C51 C52 O4 125.3(2) . . ?
C51 C52 C53 120.6(2) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 C32 121.2(2) . . ?
C30 C31 H31 119.4 . . ?
C43 C41 C40 121.7(2) . . ?
C43 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
O4 C1 C2 108.8(2) . . ?
O4 C1 H1A 109.9 . . ?
O4 C1 H1B 109.9 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C27 C30 H30 119.9 . . ?
C31 C30 C27 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C38 C39 H39 119.4 . . ?
C38 C39 C42 121.3(2) . . ?
C42 C39 H39 119.4 . . ?
C43 C42 C39 120.7(3) . . ?
C43 C42 H42 119.7 . . ?
C39 C42 H42 119.7 . . ?
O1 C37 C38 114.8(2) . . ?
O1 C37 H37A 108.6 . . ?
O1 C37 H37B 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?

_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 0.500 0.000 0.000 276.8 85.8 ?
2 0.500 0.500 0.500 276.8 85.8 ?

_olex2_submission_special_instructions 'No special instructions were received'
