# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_cu_0913_16_0m
_database_code_depnum_ccdc_archive 'CCDC 2167438'
loop_
_audit_author_name
_audit_author_address
'Chunman Jia'
;Hainan University
China
;
_audit_update_record             
;
2022-04-19 deposited with the CCDC.	2022-05-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H38 O4'
_chemical_formula_sum            'C47 H38 O4'
_chemical_formula_weight         666.77
_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      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                   11.3529(9)
_cell_length_b                   13.0942(11)
_cell_length_c                   13.9528(12)
_cell_angle_alpha                63.486(5)
_cell_angle_beta                 77.327(6)
_cell_angle_gamma                78.923(6)
_cell_volume                     1800.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3798
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      71.70
_cell_measurement_theta_min      3.58
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.888
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.0853
_exptl_absorpt_correction_T_min  0.0103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1407 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.1208.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_colour_lustre     .
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20467
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.323
_diffrn_reflns_theta_min         3.582
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_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_source_current           1.0
_diffrn_source_power             0.05
_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                5396
_reflns_number_total             7034
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         7034
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0770
_refine_ls_restrained_S_all      1.094
_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)+(0.1528P)²+0.0428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2316
_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, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00A(H00A), C00E(H00E), C00H(H00H), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S),
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C012(H012), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C019(H019), C01B(H01D), C01C(H01E), C01D(H01F), C01E(H01G),
 C01F(H01H)
2.b Idealised Me refined as rotating group:
 C00V(H00B,H00C,H00D), C01A(H01A,H01B,H01C)
2.c Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_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
O001 O 0.17266(14) 0.91771(13) -0.22070(12) 0.0698(4) Uani 1 1 d . . . . .
O002 O 0.39064(14) 0.88057(14) -0.26228(12) 0.0705(4) Uani 1 1 d . . . . .
H002 H 0.317880 0.904970 -0.270638 0.106 Uiso 1 1 calc R U . . .
O003 O -0.49848(15) 0.89294(17) 0.18028(14) 0.0814(5) Uani 1 1 d . . . . .
O004 O 1.10432(14) 0.63047(15) -0.14395(14) 0.0781(4) Uani 1 1 d . . . . .
C005 C 0.1782(2) 0.85831(18) -0.11857(17) 0.0655(5) Uani 1 1 d . . . . .
C006 C 0.28079(18) 0.59458(18) 0.26203(17) 0.0640(5) Uani 1 1 d . . . . .
C007 C 0.32984(18) 0.76744(19) 0.10025(17) 0.0644(5) Uani 1 1 d . . . . .
H007 H 0.359165 0.840586 0.067887 0.077 Uiso 1 1 calc R U . . .
C008 C 0.29276(18) 0.72739(18) 0.03634(16) 0.0618(5) Uani 1 1 d . . . . .
C009 C 0.26913(18) 0.52522(19) 0.38180(17) 0.0645(5) Uani 1 1 d . . . . .
C00A C 0.8357(2) 0.7717(2) -0.27899(18) 0.0713(5) Uani 1 1 d . . . . .
H00A H 0.815147 0.820165 -0.349056 0.086 Uiso 1 1 calc R U . . .
C00B C 0.22065(18) 0.56985(19) 0.45402(17) 0.0645(5) Uani 1 1 d . . . . .
C00C C 0.7422(2) 0.7384(2) -0.19022(18) 0.0672(5) Uani 1 1 d . . . . .
C00D C 0.16398(18) 0.69113(18) 0.42365(16) 0.0633(5) Uani 1 1 d . . . . .
C00E C 0.32464(18) 0.7017(2) 0.21164(17) 0.0658(5) Uani 1 1 d . . . . .
H00E H 0.351471 0.730351 0.253917 0.079 Uiso 1 1 calc R U . . .
C00F C 0.29100(19) 0.80069(18) -0.08222(17) 0.0636(5) Uani 1 1 d . . . . .
C00G C 0.22015(19) 0.50119(17) 0.57356(16) 0.0627(5) Uani 1 1 d . . . . .
C00H C 0.0671(2) 0.85513(19) -0.04182(18) 0.0673(5) Uani 1 1 d . . . . .
H00H H 0.072141 0.824971 0.033160 0.081 Uiso 1 1 calc R U . . .
C00I C 0.3964(2) 0.81610(19) -0.15956(17) 0.0655(5) Uani 1 1 d . . . . .
C00J C 0.31587(19) 0.40036(19) 0.41868(16) 0.0655(5) Uani 1 1 d . . . . .
C00K C -0.3838(2) 0.89582(19) 0.12311(19) 0.0700(5) Uani 1 1 d . . . . .
C00L C -0.1683(2) 0.8921(2) 0.09777(18) 0.0691(5) Uani 1 1 d . . . . .
H00L H -0.097031 0.887544 0.125280 0.083 Uiso 1 1 calc R U . . .
C00M C -0.2644(2) 0.9074(2) -0.04493(18) 0.0693(5) Uani 1 1 d . . . . .
H00M H -0.260081 0.916349 -0.116991 0.083 Uiso 1 1 calc R U . . .
C00N C 0.6165(2) 0.7821(2) -0.20619(18) 0.0697(5) Uani 1 1 d . . . . .
H00N H 0.603532 0.829180 -0.278863 0.084 Uiso 1 1 calc R U . . .
C00O C 0.3283(2) 0.4552(2) 0.61639(18) 0.0684(5) Uani 1 1 d . . . . .
H00O H 0.403421 0.464555 0.568825 0.082 Uiso 1 1 calc R U . . .
C00P C 0.5170(2) 0.7641(2) -0.13070(17) 0.0676(5) Uani 1 1 d . . . . .
H00P H 0.525083 0.716442 -0.056942 0.081 Uiso 1 1 calc R U . . .
C00Q C -0.3754(2) 0.9038(2) 0.01891(19) 0.0720(5) Uani 1 1 d . . . . .
H00Q H -0.446586 0.906684 -0.007843 0.086 Uiso 1 1 calc R U . . .
C00R C -0.2801(2) 0.8924(2) 0.16205(19) 0.0702(5) Uani 1 1 d . . . . .
H00R H -0.285731 0.890303 0.231832 0.084 Uiso 1 1 calc R U . . .
C00S C 0.11124(19) 0.48832(19) 0.64486(17) 0.0655(5) Uani 1 1 d . . . . .
H00S H 0.036963 0.522000 0.617203 0.079 Uiso 1 1 calc R U . . .
C00T C 0.0541(2) 0.9150(2) 0.3750(2) 0.0793(6) Uani 1 1 d . . . . .
H00T H 0.016616 0.991072 0.358605 0.095 Uiso 1 1 calc R U . . .
C00U C 0.2466(2) 0.5536(2) 0.19665(18) 0.0704(5) Uani 1 1 d . . . . .
H00U H 0.219523 0.479558 0.228400 0.084 Uiso 1 1 calc R U . . .
C00V C -0.5118(2) 0.8806(3) 0.2873(2) 0.0828(7) Uani 1 1 d . . . . .
H00B H -0.482061 0.945989 0.287385 0.124 Uiso 1 1 calc R U . . .
H00C H -0.464958 0.809328 0.329893 0.124 Uiso 1 1 calc R U . . .
H00D H -0.597798 0.877846 0.319134 0.124 Uiso 1 1 calc R U . . .
C00W C 0.8976(2) 0.6311(2) -0.07708(18) 0.0714(5) Uani 1 1 d . . . . .
H00W H 0.919183 0.581611 -0.007585 0.086 Uiso 1 1 calc R U . . .
C00X C 0.2429(2) 0.3144(2) 0.48833(18) 0.0698(5) Uani 1 1 d . . . . .
H00X H 0.161182 0.334316 0.514154 0.084 Uiso 1 1 calc R U . . .
C00Y C 0.0730(2) 0.7387(2) 0.35754(18) 0.0705(5) Uani 1 1 d . . . . .
H00Y H 0.047782 0.694404 0.328755 0.085 Uiso 1 1 calc R U . . .
C00Z C -0.1571(2) 0.89819(18) -0.00642(18) 0.0671(5) Uani 1 1 d . . . . .
C010 C 0.1982(2) 0.7569(2) 0.46549(18) 0.0728(6) Uani 1 1 d . . . . .
H010 H 0.258851 0.725374 0.511381 0.087 Uiso 1 1 calc R U . . .
C011 C 0.1097(2) 0.4269(2) 0.75581(18) 0.0713(5) Uani 1 1 d . . . . .
H011 H 0.034680 0.415932 0.803508 0.086 Uiso 1 1 calc R U . . .
C012 C 0.2516(2) 0.6191(2) 0.08634(18) 0.0711(5) Uani 1 1 d . . . . .
H012 H 0.226578 0.589689 0.043735 0.085 Uiso 1 1 calc R U . . .
C013 C 0.9875(2) 0.6673(2) -0.16523(19) 0.0700(5) Uani 1 1 d . . . . .
C014 C 0.3279(2) 0.3960(2) 0.72708(19) 0.0733(6) Uani 1 1 d . . . . .
H014 H 0.402335 0.365334 0.755166 0.088 Uiso 1 1 calc R U . . .
C015 C -0.0414(2) 0.89351(19) -0.07424(18) 0.0678(5) Uani 1 1 d . . . . .
H015 H -0.043028 0.920546 -0.149510 0.081 Uiso 1 1 calc R U . . .
C016 C 0.7769(2) 0.6653(2) -0.08782(18) 0.0704(5) Uani 1 1 d . . . . .
H016 H 0.716468 0.639601 -0.025753 0.084 Uiso 1 1 calc R U . . .
C017 C 0.0194(2) 0.8506(2) 0.3338(2) 0.0780(6) Uani 1 1 d . . . . .
H017 H -0.041834 0.882223 0.288576 0.094 Uiso 1 1 calc R U . . .
C018 C 0.1441(3) 0.8700(2) 0.4407(2) 0.0804(6) Uani 1 1 d . . . . .
H018 H 0.168869 0.915323 0.468732 0.097 Uiso 1 1 calc R U . . .
C019 C 0.2184(2) 0.38171(19) 0.79674(18) 0.0723(6) Uani 1 1 d . . . . .
H019 H 0.217761 0.340832 0.872744 0.087 Uiso 1 1 calc R U . . .
C01A C 1.2013(2) 0.6641(2) -0.2329(2) 0.0766(6) Uani 1 1 d . . . . .
H01A H 1.194573 0.634115 -0.284240 0.115 Uiso 1 1 calc R U . . .
H01B H 1.279252 0.633070 -0.205921 0.115 Uiso 1 1 calc R U . . .
H01C H 1.196621 0.748024 -0.269329 0.115 Uiso 1 1 calc R U . . .
C01B C 0.4346(2) 0.3688(2) 0.38051(19) 0.0731(6) Uani 1 1 d . . . . .
H01D H 0.484898 0.426465 0.330657 0.088 Uiso 1 1 calc R U . . .
C01C C 0.9564(2) 0.7366(2) -0.26802(18) 0.0716(5) Uani 1 1 d . . . . .
H01E H 1.017595 0.759347 -0.329800 0.086 Uiso 1 1 calc R U . . .
C01D C 0.2883(2) 0.1991(2) 0.5208(2) 0.0766(6) Uani 1 1 d . . . . .
H01F H 0.237517 0.140917 0.568181 0.092 Uiso 1 1 calc R U . . .
C01E C 0.4063(3) 0.1695(2) 0.4843(2) 0.0825(7) Uani 1 1 d . . . . .
H01G H 0.437422 0.090931 0.506920 0.099 Uiso 1 1 calc R U . . .
C01F C 0.4802(2) 0.2544(2) 0.4143(2) 0.0800(6) Uani 1 1 d . . . . .
H01H H 0.562167 0.233997 0.389629 0.096 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
O001 C005 1.292(3) . ?
O002 H002 0.8400 . ?
O002 C00I 1.308(2) . ?
O003 C00K 1.367(3) . ?
O003 C00V 1.404(3) . ?
O004 C013 1.371(3) . ?
O004 C01A 1.430(3) . ?
C005 C00F 1.428(3) . ?
C005 C00H 1.458(3) . ?
C006 C009 1.493(3) . ?
C006 C00E 1.394(3) . ?
C006 C00U 1.394(3) . ?
C007 H007 0.9500 . ?
C007 C008 1.384(3) . ?
C007 C00E 1.395(3) . ?
C008 C00F 1.499(3) . ?
C008 C012 1.395(3) . ?
C009 C00B 1.349(3) . ?
C009 C00J 1.502(3) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.404(3) . ?
C00A C01C 1.377(3) . ?
C00B C00D 1.497(3) . ?
C00B C00G 1.500(3) . ?
C00C C00N 1.457(3) . ?
C00C C016 1.412(3) . ?
C00D C00Y 1.401(3) . ?
C00D C010 1.382(3) . ?
C00E H00E 0.9500 . ?
C00F C00I 1.404(3) . ?
C00G C00O 1.394(3) . ?
C00G C00S 1.392(3) . ?
C00H H00H 0.9500 . ?
C00H C015 1.333(3) . ?
C00I C00P 1.463(3) . ?
C00J C00X 1.388(3) . ?
C00J C01B 1.393(3) . ?
C00K C00Q 1.393(3) . ?
C00K C00R 1.386(3) . ?
C00L H00L 0.9500 . ?
C00L C00R 1.385(3) . ?
C00L C00Z 1.398(3) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.370(3) . ?
C00M C00Z 1.399(3) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.341(3) . ?
C00O H00O 0.9500 . ?
C00O C014 1.384(3) . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C011 1.388(3) . ?
C00T H00T 0.9500 . ?
C00T C017 1.362(4) . ?
C00T C018 1.389(4) . ?
C00U H00U 0.9500 . ?
C00U C012 1.382(3) . ?
C00V H00B 0.9800 . ?
C00V H00C 0.9800 . ?
C00V H00D 0.9800 . ?
C00W H00W 0.9500 . ?
C00W C013 1.376(3) . ?
C00W C016 1.376(3) . ?
C00X H00X 0.9500 . ?
C00X C01D 1.394(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C017 1.392(3) . ?
C00Z C015 1.449(3) . ?
C010 H010 0.9500 . ?
C010 C018 1.407(3) . ?
C011 H011 0.9500 . ?
C011 C019 1.388(3) . ?
C012 H012 0.9500 . ?
C013 C01C 1.394(3) . ?
C014 H014 0.9500 . ?
C014 C019 1.387(3) . ?
C015 H015 0.9500 . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C01A H01A 0.9800 . ?
C01A H01B 0.9800 . ?
C01A H01C 0.9800 . ?
C01B H01D 0.9500 . ?
C01B C01F 1.382(4) . ?
C01C H01E 0.9500 . ?
C01D H01F 0.9500 . ?
C01D C01E 1.371(4) . ?
C01E H01G 0.9500 . ?
C01E C01F 1.386(4) . ?
C01F H01H 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
C00I O002 H002 109.5 . . ?
C00K O003 C00V 117.95(19) . . ?
C013 O004 C01A 118.20(19) . . ?
O001 C005 C00F 120.63(19) . . ?
O001 C005 C00H 118.17(19) . . ?
C00F C005 C00H 121.17(19) . . ?
C00E C006 C009 122.0(2) . . ?
C00E C006 C00U 117.67(19) . . ?
C00U C006 C009 120.32(19) . . ?
C008 C007 H007 119.6 . . ?
C008 C007 C00E 120.8(2) . . ?
C00E C007 H007 119.6 . . ?
C007 C008 C00F 120.94(19) . . ?
C007 C008 C012 118.09(19) . . ?
C012 C008 C00F 120.91(19) . . ?
C006 C009 C00J 115.78(19) . . ?
C00B C009 C006 123.2(2) . . ?
C00B C009 C00J 120.98(18) . . ?
C00C C00A H00A 118.9 . . ?
C01C C00A H00A 118.9 . . ?
C01C C00A C00C 122.3(2) . . ?
C009 C00B C00D 123.95(19) . . ?
C009 C00B C00G 122.31(19) . . ?
C00D C00B C00G 113.74(18) . . ?
C00A C00C C00N 119.8(2) . . ?
C00A C00C C016 116.9(2) . . ?
C016 C00C C00N 123.3(2) . . ?
C00Y C00D C00B 121.9(2) . . ?
C010 C00D C00B 119.35(19) . . ?
C010 C00D C00Y 118.7(2) . . ?
C006 C00E C007 121.2(2) . . ?
C006 C00E H00E 119.4 . . ?
C007 C00E H00E 119.4 . . ?
C005 C00F C008 119.13(18) . . ?
C00I C00F C005 118.27(19) . . ?
C00I C00F C008 122.60(18) . . ?
C00O C00G C00B 121.10(18) . . ?
C00S C00G C00B 120.30(18) . . ?
C00S C00G C00O 118.47(19) . . ?
C005 C00H H00H 119.2 . . ?
C015 C00H C005 121.6(2) . . ?
C015 C00H H00H 119.2 . . ?
O002 C00I C00F 120.55(19) . . ?
O002 C00I C00P 116.73(19) . . ?
C00F C00I C00P 122.71(19) . . ?
C00X C00J C009 121.79(19) . . ?
C00X C00J C01B 118.5(2) . . ?
C01B C00J C009 119.69(19) . . ?
O003 C00K C00Q 115.5(2) . . ?
O003 C00K C00R 124.3(2) . . ?
C00R C00K C00Q 120.1(2) . . ?
C00R C00L H00L 119.0 . . ?
C00R C00L C00Z 121.9(2) . . ?
C00Z C00L H00L 119.0 . . ?
C00Q C00M H00M 119.3 . . ?
C00Q C00M C00Z 121.5(2) . . ?
C00Z C00M H00M 119.3 . . ?
C00C C00N H00N 116.1 . . ?
C00P C00N C00C 127.9(2) . . ?
C00P C00N H00N 116.1 . . ?
C00G C00O H00O 119.5 . . ?
C014 C00O C00G 121.1(2) . . ?
C014 C00O H00O 119.5 . . ?
C00I C00P H00P 119.3 . . ?
C00N C00P C00I 121.4(2) . . ?
C00N C00P H00P 119.3 . . ?
C00K C00Q H00Q 120.0 . . ?
C00M C00Q C00K 120.0(2) . . ?
C00M C00Q H00Q 120.0 . . ?
C00K C00R H00R 120.5 . . ?
C00L C00R C00K 119.0(2) . . ?
C00L C00R H00R 120.5 . . ?
C00G C00S H00S 119.6 . . ?
C011 C00S C00G 120.9(2) . . ?
C011 C00S H00S 119.6 . . ?
C017 C00T H00T 119.8 . . ?
C017 C00T C018 120.3(2) . . ?
C018 C00T H00T 119.8 . . ?
C006 C00U H00U 119.5 . . ?
C012 C00U C006 121.0(2) . . ?
C012 C00U H00U 119.5 . . ?
O003 C00V H00B 109.5 . . ?
O003 C00V H00C 109.5 . . ?
O003 C00V H00D 109.5 . . ?
H00B C00V H00C 109.5 . . ?
H00B C00V H00D 109.5 . . ?
H00C C00V H00D 109.5 . . ?
C013 C00W H00W 119.4 . . ?
C016 C00W H00W 119.4 . . ?
C016 C00W C013 121.2(2) . . ?
C00J C00X H00X 119.7 . . ?
C00J C00X C01D 120.6(2) . . ?
C01D C00X H00X 119.7 . . ?
C00D C00Y H00Y 119.8 . . ?
C017 C00Y C00D 120.4(2) . . ?
C017 C00Y H00Y 119.8 . . ?
C00L C00Z C00M 117.3(2) . . ?
C00L C00Z C015 123.4(2) . . ?
C00M C00Z C015 119.3(2) . . ?
C00D C010 H010 119.7 . . ?
C00D C010 C018 120.6(2) . . ?
C018 C010 H010 119.7 . . ?
C00S C011 H011 120.2 . . ?
C00S C011 C019 119.7(2) . . ?
C019 C011 H011 120.2 . . ?
C008 C012 H012 119.4 . . ?
C00U C012 C008 121.3(2) . . ?
C00U C012 H012 119.4 . . ?
O004 C013 C00W 115.9(2) . . ?
O004 C013 C01C 124.4(2) . . ?
C00W C013 C01C 119.7(2) . . ?
C00O C014 H014 120.2 . . ?
C00O C014 C019 119.6(2) . . ?
C019 C014 H014 120.2 . . ?
C00H C015 C00Z 126.7(2) . . ?
C00H C015 H015 116.7 . . ?
C00Z C015 H015 116.7 . . ?
C00C C016 H016 119.7 . . ?
C00W C016 C00C 120.6(2) . . ?
C00W C016 H016 119.7 . . ?
C00T C017 C00Y 120.5(2) . . ?
C00T C017 H017 119.7 . . ?
C00Y C017 H017 119.7 . . ?
C00T C018 C010 119.4(2) . . ?
C00T C018 H018 120.3 . . ?
C010 C018 H018 120.3 . . ?
C011 C019 H019 119.9 . . ?
C014 C019 C011 120.2(2) . . ?
C014 C019 H019 119.9 . . ?
O004 C01A H01A 109.5 . . ?
O004 C01A H01B 109.5 . . ?
O004 C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
C00J C01B H01D 119.6 . . ?
C01F C01B C00J 120.7(2) . . ?
C01F C01B H01D 119.6 . . ?
C00A C01C C013 119.2(2) . . ?
C00A C01C H01E 120.4 . . ?
C013 C01C H01E 120.4 . . ?
C00X C01D H01F 119.9 . . ?
C01E C01D C00X 120.1(2) . . ?
C01E C01D H01F 119.9 . . ?
C01D C01E H01G 120.0 . . ?
C01D C01E C01F 119.9(2) . . ?
C01F C01E H01G 120.0 . . ?
C01B C01F C01E 120.1(2) . . ?
C01B C01F H01H 120.0 . . ?
C01E C01F H01H 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
O001 C005 C00F C008 -176.71(19) . . . . ?
O001 C005 C00F C00I 3.9(3) . . . . ?
O001 C005 C00H C015 12.3(3) . . . . ?
O002 C00I C00P C00N 0.2(3) . . . . ?
O003 C00K C00Q C00M 179.9(2) . . . . ?
O003 C00K C00R C00L 177.9(2) . . . . ?
O004 C013 C01C C00A -177.6(2) . . . . ?
C005 C00F C00I O002 -0.8(3) . . . . ?
C005 C00F C00I C00P 178.0(2) . . . . ?
C005 C00H C015 C00Z -177.9(2) . . . . ?
C006 C009 C00B C00D 5.1(3) . . . . ?
C006 C009 C00B C00G -174.28(19) . . . . ?
C006 C009 C00J C00X -124.1(2) . . . . ?
C006 C009 C00J C01B 54.3(3) . . . . ?
C006 C00U C012 C008 1.0(4) . . . . ?
C007 C008 C00F C005 -101.1(2) . . . . ?
C007 C008 C00F C00I 78.3(3) . . . . ?
C007 C008 C012 C00U 0.6(3) . . . . ?
C008 C007 C00E C006 -0.8(3) . . . . ?
C008 C00F C00I O002 179.8(2) . . . . ?
C008 C00F C00I C00P -1.4(3) . . . . ?
C009 C006 C00E C007 -177.12(19) . . . . ?
C009 C006 C00U C012 177.0(2) . . . . ?
C009 C00B C00D C00Y 52.4(3) . . . . ?
C009 C00B C00D C010 -130.5(2) . . . . ?
C009 C00B C00G C00O 61.0(3) . . . . ?
C009 C00B C00G C00S -123.1(2) . . . . ?
C009 C00J C00X C01D 179.6(2) . . . . ?
C009 C00J C01B C01F 179.2(2) . . . . ?
C00A C00C C00N C00P -176.5(2) . . . . ?
C00A C00C C016 C00W 1.1(3) . . . . ?
C00B C009 C00J C00X 56.2(3) . . . . ?
C00B C009 C00J C01B -125.3(2) . . . . ?
C00B C00D C00Y C017 177.86(19) . . . . ?
C00B C00D C010 C018 -178.3(2) . . . . ?
C00B C00G C00O C014 177.2(2) . . . . ?
C00B C00G C00S C011 -178.7(2) . . . . ?
C00C C00A C01C C013 -1.2(4) . . . . ?
C00C C00N C00P C00I 178.9(2) . . . . ?
C00D C00B C00G C00O -118.4(2) . . . . ?
C00D C00B C00G C00S 57.5(3) . . . . ?
C00D C00Y C017 C00T -0.4(3) . . . . ?
C00D C010 C018 C00T 1.0(4) . . . . ?
C00E C006 C009 C00B 45.6(3) . . . . ?
C00E C006 C009 C00J -134.1(2) . . . . ?
C00E C006 C00U C012 -2.5(3) . . . . ?
C00E C007 C008 C00F 176.24(19) . . . . ?
C00E C007 C008 C012 -0.8(3) . . . . ?
C00F C005 C00H C015 -169.8(2) . . . . ?
C00F C008 C012 C00U -176.4(2) . . . . ?
C00F C00I C00P C00N -178.7(2) . . . . ?
C00G C00B C00D C00Y -128.2(2) . . . . ?
C00G C00B C00D C010 48.9(3) . . . . ?
C00G C00O C014 C019 0.3(4) . . . . ?
C00G C00S C011 C019 2.7(3) . . . . ?
C00H C005 C00F C008 5.4(3) . . . . ?
C00H C005 C00F C00I -174.0(2) . . . . ?
C00J C009 C00B C00D -175.28(18) . . . . ?
C00J C009 C00B C00G 5.4(3) . . . . ?
C00J C00X C01D C01E 0.3(4) . . . . ?
C00J C01B C01F C01E 2.1(4) . . . . ?
C00L C00Z C015 C00H 18.0(4) . . . . ?
C00M C00Z C015 C00H -160.9(2) . . . . ?
C00N C00C C016 C00W -176.9(2) . . . . ?
C00O C00G C00S C011 -2.7(3) . . . . ?
C00O C014 C019 C011 -0.3(4) . . . . ?
C00Q C00K C00R C00L -2.7(3) . . . . ?
C00Q C00M C00Z C00L -3.7(3) . . . . ?
C00Q C00M C00Z C015 175.2(2) . . . . ?
C00R C00K C00Q C00M 0.5(4) . . . . ?
C00R C00L C00Z C00M 1.4(3) . . . . ?
C00R C00L C00Z C015 -177.5(2) . . . . ?
C00S C00G C00O C014 1.2(3) . . . . ?
C00S C011 C019 C014 -1.1(4) . . . . ?
C00U C006 C009 C00B -133.9(2) . . . . ?
C00U C006 C009 C00J 46.4(3) . . . . ?
C00U C006 C00E C007 2.4(3) . . . . ?
C00V O003 C00K C00Q 177.6(2) . . . . ?
C00V O003 C00K C00R -3.0(3) . . . . ?
C00W C013 C01C C00A 2.7(4) . . . . ?
C00X C00J C01B C01F -2.3(4) . . . . ?
C00X C01D C01E C01F -0.5(4) . . . . ?
C00Y C00D C010 C018 -1.0(3) . . . . ?
C00Z C00L C00R C00K 1.7(4) . . . . ?
C00Z C00M C00Q C00K 2.9(4) . . . . ?
C010 C00D C00Y C017 0.7(3) . . . . ?
C012 C008 C00F C005 75.8(3) . . . . ?
C012 C008 C00F C00I -104.8(3) . . . . ?
C013 C00W C016 C00C 0.3(4) . . . . ?
C016 C00C C00N C00P 1.4(4) . . . . ?
C016 C00W C013 O004 178.0(2) . . . . ?
C016 C00W C013 C01C -2.3(4) . . . . ?
C017 C00T C018 C010 -0.7(4) . . . . ?
C018 C00T C017 C00Y 0.4(4) . . . . ?
C01A O004 C013 C00W 179.0(2) . . . . ?
C01A O004 C013 C01C -0.7(3) . . . . ?
C01B C00J C00X C01D 1.1(3) . . . . ?
C01C C00A C00C C00N 177.4(2) . . . . ?
C01C C00A C00C C016 -0.7(4) . . . . ?
C01D C01E C01F C01B -0.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
