# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_liyan-yangchi-200115
_audit_block_doi                 10.5517/ccdc.csd.cc26nzql
_database_code_depnum_ccdc_archive 'CCDC 2045960'
loop_
_audit_author_name
_audit_author_address
'Chi Yang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-01-18
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 O4'
_chemical_formula_sum            'C24 H20 O4'
_chemical_formula_weight         372.40
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.99240(10)
_cell_length_b                   19.5139(2)
_cell_length_c                   23.2425(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4078.52(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            42944
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.193
_diffrn_reflns_theta_min         3.804
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                6953
_reflns_number_total             8078
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 2644 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.07(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.578
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         8078
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.580
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1995
_refine_ls_wR_factor_ref         0.2077
_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. Rigid bond restraints
 C102, C123, C104, C105, C109, C110, C107, C108
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C12(H12), C14(H14), C24(H24), C9(H9), C112(H112), C3(H3), C15(H15),
 C117(H117), C7(H7), C118(H118), C4(H4), C116(H116), C109(H109), C16(H16),
 C6(H6), C8(H8), C114(H114), C104(H104), C18(H18), C123(H123), C107(H107),
 C103(H103), C115(H115), C124(H124), C17(H17), C108(H108), C106(H106)
3.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C28(H28A,H28B,H28C), C122(H12A,H12B,H12C), C128(H12D,
 H12E,H12F)
;
_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
O21 O 0.4582(5) 0.35464(17) 0.73408(15) 0.0984(12) Uani 1 1 d . . . . .
O27 O 1.1097(4) 0.2079(3) 0.65821(17) 0.1084(14) Uani 1 1 d . . . . .
O26 O 1.0684(5) 0.3017(2) 0.7121(2) 0.1021(11) Uani 1 1 d . . . . .
O120 O 0.3012(6) 0.43003(17) 0.37040(16) 0.1118(16) Uani 1 1 d . . . . .
C10 C 0.4054(4) 0.21800(18) 0.80573(13) 0.0555(8) Uani 1 1 d . . . . .
C1 C 0.5496(4) 0.24563(16) 0.79324(12) 0.0507(7) Uani 1 1 d . . . . .
C11 C 0.5881(4) 0.31591(17) 0.81388(14) 0.0567(8) Uani 1 1 d . . . . .
C2 C 0.6488(4) 0.20890(17) 0.75944(13) 0.0552(7) Uani 1 1 d . . . . .
O121 O 0.4012(7) 0.52628(16) 0.4026(2) 0.134(2) Uani 1 1 d . . . . .
C13 C 0.7482(4) 0.28972(18) 0.90207(14) 0.0580(8) Uani 1 1 d . . . . .
O20 O 0.5426(7) 0.43376(16) 0.79166(19) 0.1246(18) Uani 1 1 d . . . . .
C5 C 0.3630(5) 0.15411(19) 0.78196(16) 0.0637(9) Uani 1 1 d . . . . .
C23 C 0.7931(4) 0.23816(19) 0.74329(14) 0.0599(8) Uani 1 1 d . . . . .
H23 H 0.816535 0.280638 0.759010 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6722(5) 0.33242(18) 0.85910(16) 0.0607(8) Uani 1 1 d . . . . .
H12 H 0.684943 0.379297 0.864355 0.073 Uiso 1 1 calc R U . . .
C113 C 0.5015(4) 0.31231(16) 0.50323(17) 0.0589(8) Uani 1 1 d . . . . .
C14 C 0.7278(5) 0.2201(2) 0.90888(17) 0.0668(9) Uani 1 1 d . . . . .
H14 H 0.663685 0.196480 0.884534 0.080 Uiso 1 1 calc R U . . .
C101 C 0.5153(6) 0.47521(17) 0.49950(18) 0.0725(12) Uani 1 1 d . . . . .
C19 C 0.5299(6) 0.37509(19) 0.77930(18) 0.0706(10) Uani 1 1 d . . . . .
C24 C 0.8919(5) 0.2110(3) 0.70933(18) 0.0724(10) Uani 1 1 d . . . . .
H24 H 0.874057 0.167704 0.694178 0.087 Uiso 1 1 calc R U . . .
O127 O -0.0215(6) 0.4756(2) 0.6587(2) 0.1212(15) Uani 1 1 d . . . . .
C9 C 0.3033(5) 0.2528(2) 0.84101(19) 0.0738(10) Uani 1 1 d . . . . .
H9 H 0.330163 0.293701 0.858680 0.089 Uiso 1 1 calc R U . . .
C102 C 0.4293(6) 0.49894(18) 0.54750(18) 0.0767(10) Uani 1 1 d . U . . .
C112 C 0.4412(5) 0.35954(18) 0.45997(15) 0.0622(9) Uani 1 1 d . . . . .
H112 H 0.393287 0.338248 0.429336 0.075 Uiso 1 1 calc R U . . .
C3 C 0.6039(6) 0.1428(2) 0.73912(17) 0.0703(11) Uani 1 1 d . . . . .
H3 H 0.671394 0.116666 0.718191 0.084 Uiso 1 1 calc R U . . .
C111 C 0.4434(5) 0.42806(18) 0.45711(16) 0.0647(10) Uani 1 1 d . . . . .
C25 C 1.0307(5) 0.2464(3) 0.69405(18) 0.0762(11) Uani 1 1 d . . . . .
C125 C 0.0493(7) 0.4510(3) 0.6110(2) 0.0855(13) Uani 1 1 d . . . . .
C119 C 0.3746(6) 0.45979(19) 0.4055(2) 0.0781(13) Uani 1 1 d . . . . .
C15 C 0.8027(6) 0.1855(2) 0.95196(18) 0.0786(12) Uani 1 1 d . . . . .
H15 H 0.788153 0.138597 0.956175 0.094 Uiso 1 1 calc R U . . .
C110 C 0.6614(6) 0.49506(19) 0.49000(19) 0.0749(9) Uani 1 1 d . U . . .
C117 C 0.5357(6) 0.1944(2) 0.5315(2) 0.0850(14) Uani 1 1 d . . . . .
H117 H 0.526199 0.147916 0.523218 0.102 Uiso 1 1 calc R U . . .
C7 C 0.1189(6) 0.1645(3) 0.8245(2) 0.0873(14) Uani 1 1 d . . . . .
H7 H 0.023316 0.147639 0.830161 0.105 Uiso 1 1 calc R U . . .
C118 C 0.4861(6) 0.2426(2) 0.4919(2) 0.0734(11) Uani 1 1 d . . . . .
H118 H 0.442435 0.228211 0.457677 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4672(6) 0.1172(2) 0.74926(18) 0.0750(11) Uani 1 1 d . . . . .
H4 H 0.441568 0.074544 0.734439 0.090 Uiso 1 1 calc R U . . .
C116 C 0.5976(6) 0.2142(2) 0.5819(2) 0.0784(12) Uani 1 1 d . . . . .
H116 H 0.627936 0.181599 0.608610 0.094 Uiso 1 1 calc R U . . .
C109 C 0.7446(6) 0.4717(2) 0.4452(2) 0.0862(10) Uani 1 1 d . U . . .
H109 H 0.701830 0.440620 0.419772 0.103 Uiso 1 1 calc R U . . .
O126 O 0.0001(7) 0.4078(3) 0.5838(2) 0.1285(16) Uani 1 1 d . . . . .
C16 C 0.8965(7) 0.2183(3) 0.9881(2) 0.0906(16) Uani 1 1 d . . . . .
H16 H 0.945126 0.194035 1.016935 0.109 Uiso 1 1 calc R U . . .
C105 C 0.7288(7) 0.5436(2) 0.5297(2) 0.0862(12) Uani 1 1 d . U . . .
C6 C 0.2154(6) 0.1295(3) 0.7921(2) 0.0815(13) Uani 1 1 d . . . . .
H6 H 0.186031 0.088099 0.775832 0.098 Uiso 1 1 calc R U . . .
C8 C 0.1612(6) 0.2256(3) 0.8494(2) 0.0897(15) Uani 1 1 d . . . . .
H8 H 0.093620 0.249239 0.872297 0.108 Uiso 1 1 calc R U . . .
C114 C 0.5691(6) 0.3311(2) 0.55408(19) 0.0745(11) Uani 1 1 d . . . . .
H114 H 0.583919 0.377266 0.562235 0.089 Uiso 1 1 calc R U . . .
C104 C 0.6387(8) 0.5672(2) 0.5752(2) 0.0937(14) Uani 1 1 d . U . . .
H104 H 0.679127 0.599460 0.600094 0.112 Uiso 1 1 calc R U . . .
C18 C 0.8466(6) 0.3226(2) 0.9389(2) 0.0816(13) Uani 1 1 d . . . . .
H18 H 0.863886 0.369286 0.934687 0.098 Uiso 1 1 calc R U . . .
C123 C 0.2817(7) 0.4728(2) 0.5599(2) 0.0848(11) Uani 1 1 d . U . . .
H123 H 0.246810 0.440041 0.534129 0.102 Uiso 1 1 calc R U . . .
C107 C 0.9546(7) 0.5393(3) 0.4770(3) 0.1013(18) Uani 1 1 d . U . . .
H107 H 1.053562 0.552375 0.473344 0.122 Uiso 1 1 calc R U . . .
C103 C 0.5004(8) 0.5467(2) 0.5850(2) 0.0901(16) Uani 1 1 d . . . . .
H103 H 0.449214 0.563607 0.616774 0.108 Uiso 1 1 calc R U . . .
C115 C 0.6151(6) 0.2818(3) 0.5932(2) 0.0847(13) Uani 1 1 d . . . . .
H115 H 0.658636 0.295301 0.627671 0.102 Uiso 1 1 calc R U . . .
C124 C 0.1851(8) 0.4890(3) 0.6040(2) 0.0954(17) Uani 1 1 d . . . . .
H124 H 0.207892 0.524488 0.629199 0.115 Uiso 1 1 calc R U . . .
C17 C 0.9197(7) 0.2865(3) 0.9822(2) 0.1010(19) Uani 1 1 d . . . . .
H17 H 0.984279 0.309175 1.006933 0.121 Uiso 1 1 calc R U . . .
C108 C 0.8899(7) 0.4921(3) 0.4356(3) 0.1035(14) Uani 1 1 d . U . . .
H108 H 0.943660 0.476383 0.404125 0.124 Uiso 1 1 calc R U . . .
C22 C 0.3895(10) 0.4062(3) 0.6983(3) 0.120(2) Uani 1 1 d . . . . .
H22A H 0.344460 0.384746 0.665452 0.180 Uiso 1 1 calc R U . . .
H22B H 0.463609 0.438261 0.685592 0.180 Uiso 1 1 calc R U . . .
H22C H 0.314699 0.430008 0.719974 0.180 Uiso 1 1 calc R U . . .
C106 C 0.8693(9) 0.5648(3) 0.5219(3) 0.114(2) Uani 1 1 d . . . . .
H106 H 0.910008 0.596941 0.546852 0.136 Uiso 1 1 calc R U . . .
C28 C 1.2499(8) 0.2379(5) 0.6400(3) 0.137(3) Uani 1 1 d . . . . .
H28A H 1.230888 0.274789 0.613603 0.206 Uiso 1 1 calc R U . . .
H28B H 1.309350 0.203638 0.621304 0.206 Uiso 1 1 calc R U . . .
H28C H 1.302178 0.255238 0.672926 0.206 Uiso 1 1 calc R U . . .
C122 C 0.3463(15) 0.5593(3) 0.3503(4) 0.191(6) Uani 1 1 d . . . . .
H12A H 0.397259 0.540796 0.317480 0.287 Uiso 1 1 calc R U . . .
H12B H 0.364053 0.607739 0.352486 0.287 Uiso 1 1 calc R U . . .
H12C H 0.241484 0.551056 0.346512 0.287 Uiso 1 1 calc R U . . .
C128 C -0.1624(11) 0.4397(4) 0.6749(5) 0.144(3) Uani 1 1 d . . . . .
H12D H -0.244167 0.459597 0.654328 0.217 Uiso 1 1 calc R U . . .
H12E H -0.178798 0.444480 0.715553 0.217 Uiso 1 1 calc R U . . .
H12F H -0.154548 0.391959 0.665385 0.217 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
O21 C19 1.296(6) . ?
O21 C22 1.445(6) . ?
O27 C25 1.328(6) . ?
O27 C28 1.454(8) . ?
O26 C25 1.206(7) . ?
O120 C119 1.200(5) . ?
C10 C1 1.434(5) . ?
C10 C5 1.416(5) . ?
C10 C9 1.406(5) . ?
C1 C11 1.494(5) . ?
C1 C2 1.388(5) . ?
C11 C12 1.334(6) . ?
C11 C19 1.501(5) . ?
C2 C23 1.466(6) . ?
C2 C3 1.431(6) . ?
O121 C119 1.321(5) . ?
O121 C122 1.462(7) . ?
C13 C12 1.469(5) . ?
C13 C14 1.380(6) . ?
C13 C18 1.389(6) . ?
O20 C19 1.186(5) . ?
C5 C4 1.405(6) . ?
C5 C6 1.431(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.301(6) . ?
C12 H12 0.9300 . ?
C113 C112 1.468(5) . ?
C113 C118 1.393(5) . ?
C113 C114 1.379(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.383(5) . ?
C101 C102 1.434(7) . ?
C101 C111 1.495(5) . ?
C101 C110 1.387(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.470(7) . ?
O127 C125 1.365(8) . ?
O127 C128 1.496(10) . ?
C9 H9 0.9300 . ?
C9 C8 1.397(8) . ?
C102 C123 1.451(8) . ?
C102 C103 1.428(6) . ?
C112 H112 0.9300 . ?
C112 C111 1.339(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.348(7) . ?
C111 C119 1.484(5) . ?
C125 O126 1.142(7) . ?
C125 C124 1.438(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.351(7) . ?
C110 C109 1.361(8) . ?
C110 C105 1.455(6) . ?
C117 H117 0.9300 . ?
C117 C118 1.389(7) . ?
C117 C116 1.355(8) . ?
C7 H7 0.9300 . ?
C7 C6 1.336(8) . ?
C7 C8 1.380(9) . ?
C118 H118 0.9300 . ?
C4 H4 0.9300 . ?
C116 H116 0.9300 . ?
C116 C115 1.353(7) . ?
C109 H109 0.9300 . ?
C109 C108 1.384(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.354(8) . ?
C105 C104 1.409(9) . ?
C105 C106 1.342(10) . ?
C6 H6 0.9300 . ?
C8 H8 0.9300 . ?
C114 H114 0.9300 . ?
C114 C115 1.388(6) . ?
C104 H104 0.9300 . ?
C104 C103 1.326(9) . ?
C18 H18 0.9300 . ?
C18 C17 1.392(7) . ?
C123 H123 0.9300 . ?
C123 C124 1.381(8) . ?
C107 H107 0.9300 . ?
C107 C108 1.451(10) . ?
C107 C106 1.388(10) . ?
C103 H103 0.9300 . ?
C115 H115 0.9300 . ?
C124 H124 0.9300 . ?
C17 H17 0.9300 . ?
C108 H108 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C106 H106 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C122 H12A 0.9600 . ?
C122 H12B 0.9600 . ?
C122 H12C 0.9600 . ?
C128 H12D 0.9600 . ?
C128 H12E 0.9600 . ?
C128 H12F 0.9600 . ?

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
C19 O21 C22 117.7(4) . . ?
C25 O27 C28 114.8(6) . . ?
C5 C10 C1 119.7(3) . . ?
C9 C10 C1 121.8(4) . . ?
C9 C10 C5 118.5(4) . . ?
C10 C1 C11 119.3(3) . . ?
C2 C1 C10 120.1(3) . . ?
C2 C1 C11 120.5(3) . . ?
C1 C11 C19 117.0(3) . . ?
C12 C11 C1 127.3(3) . . ?
C12 C11 C19 115.7(3) . . ?
C1 C2 C23 120.8(3) . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 C23 121.1(3) . . ?
C119 O121 C122 114.5(4) . . ?
C14 C13 C12 125.1(4) . . ?
C14 C13 C18 117.9(4) . . ?
C18 C13 C12 117.0(4) . . ?
C10 C5 C6 118.8(4) . . ?
C4 C5 C10 118.9(4) . . ?
C4 C5 C6 122.4(4) . . ?
C2 C23 H23 116.5 . . ?
C24 C23 C2 126.9(4) . . ?
C24 C23 H23 116.5 . . ?
C11 C12 C13 131.5(3) . . ?
C11 C12 H12 114.3 . . ?
C13 C12 H12 114.3 . . ?
C118 C113 C112 116.6(4) . . ?
C114 C113 C112 125.7(3) . . ?
C114 C113 C118 117.8(4) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.9(4) . . ?
C15 C14 H14 120.0 . . ?
C102 C101 C111 118.6(4) . . ?
C110 C101 C102 123.0(4) . . ?
C110 C101 C111 118.5(4) . . ?
O21 C19 C11 111.8(3) . . ?
O20 C19 O21 122.8(4) . . ?
O20 C19 C11 125.4(4) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.3(5) . . ?
C25 C24 H24 118.8 . . ?
C125 O127 C128 115.8(6) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.7(5) . . ?
C8 C9 H9 120.1 . . ?
C101 C102 C123 122.3(4) . . ?
C103 C102 C101 116.4(5) . . ?
C103 C102 C123 121.2(5) . . ?
C113 C112 H112 114.5 . . ?
C111 C112 C113 131.0(3) . . ?
C111 C112 H112 114.5 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(4) . . ?
C4 C3 H3 118.9 . . ?
C112 C111 C101 126.0(3) . . ?
C112 C111 C119 116.8(3) . . ?
C119 C111 C101 117.1(3) . . ?
O27 C25 C24 109.9(5) . . ?
O26 C25 O27 125.0(5) . . ?
O26 C25 C24 125.1(4) . . ?
O127 C125 C124 107.9(5) . . ?
O126 C125 O127 121.8(6) . . ?
O126 C125 C124 130.3(6) . . ?
O120 C119 O121 122.7(4) . . ?
O120 C119 C111 125.2(4) . . ?
O121 C119 C111 112.1(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 C14 121.5(5) . . ?
C16 C15 H15 119.2 . . ?
C101 C110 C105 118.4(5) . . ?
C109 C110 C101 123.3(4) . . ?
C109 C110 C105 118.3(5) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C116 C117 C118 120.7(4) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0(5) . . ?
C8 C7 H7 120.0 . . ?
C113 C118 H118 119.9 . . ?
C117 C118 C113 120.3(4) . . ?
C117 C118 H118 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C117 C116 H116 120.2 . . ?
C115 C116 C117 119.6(4) . . ?
C115 C116 H116 120.2 . . ?
C110 C109 H109 118.5 . . ?
C110 C109 C108 123.1(6) . . ?
C108 C109 H109 118.5 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C104 C105 C110 116.6(5) . . ?
C106 C105 C110 120.5(7) . . ?
C106 C105 C104 122.9(6) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.6(5) . . ?
C7 C6 H6 119.2 . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C113 C114 H114 119.7 . . ?
C113 C114 C115 120.6(4) . . ?
C115 C114 H114 119.7 . . ?
C105 C104 H104 117.6 . . ?
C103 C104 C105 124.8(5) . . ?
C103 C104 H104 117.6 . . ?
C13 C18 H18 119.6 . . ?
C13 C18 C17 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C102 C123 H123 115.0 . . ?
C124 C123 C102 130.0(5) . . ?
C124 C123 H123 115.0 . . ?
C108 C107 H107 119.9 . . ?
C106 C107 H107 119.9 . . ?
C106 C107 C108 120.2(6) . . ?
C102 C103 H103 119.6 . . ?
C104 C103 C102 120.7(6) . . ?
C104 C103 H103 119.6 . . ?
C116 C115 C114 120.9(5) . . ?
C116 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
C125 C124 H124 120.0 . . ?
C123 C124 C125 120.0(5) . . ?
C123 C124 H124 120.0 . . ?
C16 C17 C18 119.9(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C109 C108 C107 117.1(7) . . ?
C109 C108 H108 121.5 . . ?
C107 C108 H108 121.5 . . ?
O21 C22 H22A 109.5 . . ?
O21 C22 H22B 109.5 . . ?
O21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C105 C106 C107 120.8(6) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
O27 C28 H28A 109.5 . . ?
O27 C28 H28B 109.5 . . ?
O27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O121 C122 H12A 109.5 . . ?
O121 C122 H12B 109.5 . . ?
O121 C122 H12C 109.5 . . ?
H12A C122 H12B 109.5 . . ?
H12A C122 H12C 109.5 . . ?
H12B C122 H12C 109.5 . . ?
O127 C128 H12D 109.5 . . ?
O127 C128 H12E 109.5 . . ?
O127 C128 H12F 109.5 . . ?
H12D C128 H12E 109.5 . . ?
H12D C128 H12F 109.5 . . ?
H12E C128 H12F 109.5 . . ?

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
C10 C1 C11 C12 102.3(4) . . . . ?
C10 C1 C11 C19 -79.6(4) . . . . ?
C10 C1 C2 C23 176.2(3) . . . . ?
C10 C1 C2 C3 -1.5(5) . . . . ?
C10 C5 C4 C3 -1.9(6) . . . . ?
C10 C5 C6 C7 -1.6(6) . . . . ?
C10 C9 C8 C7 1.0(7) . . . . ?
C1 C10 C5 C4 3.7(5) . . . . ?
C1 C10 C5 C6 -176.3(3) . . . . ?
C1 C10 C9 C8 176.5(4) . . . . ?
C1 C11 C12 C13 -1.5(7) . . . . ?
C1 C11 C19 O21 -2.8(5) . . . . ?
C1 C11 C19 O20 175.2(5) . . . . ?
C1 C2 C23 C24 -175.7(4) . . . . ?
C1 C2 C3 C4 3.4(6) . . . . ?
C11 C1 C2 C23 0.0(5) . . . . ?
C11 C1 C2 C3 -177.7(3) . . . . ?
C2 C1 C11 C12 -81.5(5) . . . . ?
C2 C1 C11 C19 96.6(4) . . . . ?
C2 C23 C24 C25 177.2(4) . . . . ?
C2 C3 C4 C5 -1.7(7) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C13 C18 C17 C16 0.9(9) . . . . ?
C5 C10 C1 C11 174.3(3) . . . . ?
C5 C10 C1 C2 -2.0(4) . . . . ?
C5 C10 C9 C8 -3.2(5) . . . . ?
C23 C2 C3 C4 -174.3(4) . . . . ?
C23 C24 C25 O27 -179.0(4) . . . . ?
C23 C24 C25 O26 2.2(7) . . . . ?
C12 C11 C19 O21 175.5(4) . . . . ?
C12 C11 C19 O20 -6.5(7) . . . . ?
C12 C13 C14 C15 -178.2(4) . . . . ?
C12 C13 C18 C17 177.9(5) . . . . ?
C113 C112 C111 C101 1.5(9) . . . . ?
C113 C112 C111 C119 178.1(5) . . . . ?
C113 C114 C115 C116 1.3(8) . . . . ?
C14 C13 C12 C11 -10.6(7) . . . . ?
C14 C13 C18 C17 -1.4(7) . . . . ?
C14 C15 C16 C17 -0.5(8) . . . . ?
C101 C102 C123 C124 179.2(4) . . . . ?
C101 C102 C103 C104 0.0(6) . . . . ?
C101 C111 C119 O120 -172.8(6) . . . . ?
C101 C111 C119 O121 6.1(7) . . . . ?
C101 C110 C109 C108 179.4(4) . . . . ?
C101 C110 C105 C104 -0.3(5) . . . . ?
C101 C110 C105 C106 -179.3(4) . . . . ?
C19 C11 C12 C13 -179.6(4) . . . . ?
O127 C125 C124 C123 177.6(4) . . . . ?
C9 C10 C1 C11 -5.4(5) . . . . ?
C9 C10 C1 C2 178.3(3) . . . . ?
C9 C10 C5 C4 -176.5(4) . . . . ?
C9 C10 C5 C6 3.5(5) . . . . ?
C102 C101 C111 C112 -89.6(6) . . . . ?
C102 C101 C111 C119 93.8(5) . . . . ?
C102 C101 C110 C109 178.7(4) . . . . ?
C102 C101 C110 C105 -1.7(5) . . . . ?
C102 C123 C124 C125 -173.6(4) . . . . ?
C112 C113 C118 C117 -177.9(4) . . . . ?
C112 C113 C114 C115 176.6(5) . . . . ?
C112 C111 C119 O120 10.3(9) . . . . ?
C112 C111 C119 O121 -170.8(5) . . . . ?
C3 C2 C23 C24 2.0(6) . . . . ?
C111 C101 C102 C123 7.3(5) . . . . ?
C111 C101 C102 C103 -176.8(3) . . . . ?
C111 C101 C110 C109 -2.6(5) . . . . ?
C111 C101 C110 C105 177.0(3) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C110 C101 C102 C123 -174.0(3) . . . . ?
C110 C101 C102 C103 1.9(5) . . . . ?
C110 C101 C111 C112 91.6(6) . . . . ?
C110 C101 C111 C119 -85.0(5) . . . . ?
C110 C109 C108 C107 1.7(7) . . . . ?
C110 C105 C104 C103 2.3(7) . . . . ?
C110 C105 C106 C107 -2.1(8) . . . . ?
C117 C116 C115 C114 0.7(8) . . . . ?
C118 C113 C112 C111 -177.1(5) . . . . ?
C118 C113 C114 C115 -2.1(7) . . . . ?
C118 C117 C116 C115 -1.8(8) . . . . ?
C4 C5 C6 C7 178.4(4) . . . . ?
C116 C117 C118 C113 1.0(8) . . . . ?
C109 C110 C105 C104 179.3(4) . . . . ?
C109 C110 C105 C106 0.3(6) . . . . ?
O126 C125 C124 C123 -2.7(9) . . . . ?
C105 C110 C109 C108 -0.1(6) . . . . ?
C105 C104 C103 C102 -2.1(7) . . . . ?
C6 C5 C4 C3 178.0(4) . . . . ?
C6 C7 C8 C9 0.9(7) . . . . ?
C8 C7 C6 C5 -0.6(7) . . . . ?
C114 C113 C112 C111 4.1(8) . . . . ?
C114 C113 C118 C117 1.0(7) . . . . ?
C104 C105 C106 C107 179.0(5) . . . . ?
C18 C13 C12 C11 170.3(4) . . . . ?
C18 C13 C14 C15 0.9(6) . . . . ?
C123 C102 C103 C104 176.0(4) . . . . ?
C103 C102 C123 C124 3.4(7) . . . . ?
C108 C107 C106 C105 3.7(8) . . . . ?
C22 O21 C19 C11 177.0(5) . . . . ?
C22 O21 C19 O20 -1.1(9) . . . . ?
C106 C105 C104 C103 -178.7(5) . . . . ?
C106 C107 C108 C109 -3.4(8) . . . . ?
C28 O27 C25 O26 -1.3(8) . . . . ?
C28 O27 C25 C24 179.9(5) . . . . ?
C122 O121 C119 O120 -5.7(12) . . . . ?
C122 O121 C119 C111 175.3(8) . . . . ?
C128 O127 C125 O126 3.4(9) . . . . ?
C128 O127 C125 C124 -176.9(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_liyan-200715
_database_code_depnum_ccdc_archive 'CCDC 2045961'
loop_
_audit_author_name
_audit_author_address
'Chi Yang'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2020-11-23 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H18 O2'
_chemical_formula_sum            'C25 H18 O2'
_chemical_formula_weight         350.39
_chemical_absolute_configuration ad
_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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.6935(2)
_cell_length_b                   11.1218(2)
_cell_length_c                   12.2142(2)
_cell_angle_alpha                87.3760(10)
_cell_angle_beta                 70.785(2)
_cell_angle_gamma                81.6190(10)
_cell_volume                     1103.26(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31556
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1700
_cell_measurement_theta_min      5.4410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            36949
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.948
_diffrn_reflns_theta_min         3.833
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.895
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                7749
_reflns_number_total             7868
_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       ?
_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         0.266
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 
;
 Flack x determined using 3579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.078
_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)+(0.1223P)²+0.0646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1552
_refine_ls_wR_factor_ref         0.1562
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C28(H28), C21(H21), C37(H37), C50(H50), C13(H13), C9(H9), C41(H41),
 C32(H32), C31(H31), C34(H34), C5(H5), C30(H30), C33(H33), C44(H44), C12(H12),
 C19(H19), C38(H38), C46(H46), C25(H25), C16(H16), C6(H6), C48(H48), C18(H18),
 C47(H47), C8(H8), C43(H43), C7(H7), C42(H42), C49(H49), C22(H22), C17(H17),
 C23(H23), C24(H24)
2.b Idealised tetrahedral OH refined as rotating group:
 O2(H2), O4(H4)
;
_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 0.4686(3) 0.34137(18) 0.52488(18) 0.0605(5) Uani 1 1 d . . . . .
O3 O 0.5103(3) 0.6483(2) 0.48337(19) 0.0653(6) Uani 1 1 d . . . . .
O2 O 0.3727(3) 0.49648(19) 0.64803(19) 0.0651(6) Uani 1 1 d . . . . .
H2 H 0.463455 0.518180 0.617977 0.098 Uiso 1 1 calc R U . . .
O4 O 0.6548(3) 0.48374(19) 0.3830(2) 0.0686(6) Uani 1 1 d . . . . .
H4 H 0.575343 0.450709 0.420534 0.103 Uiso 1 1 calc R U . . .
C35 C 0.6485(3) 0.8110(2) 0.3172(2) 0.0425(5) Uani 1 1 d . . . . .
C36 C 0.7103(3) 0.8701(2) 0.3867(2) 0.0463(6) Uani 1 1 d . . . . .
C4 C 0.1241(3) 0.2803(2) 0.9235(2) 0.0463(6) Uani 1 1 d . . . . .
C1 C 0.3793(3) 0.3885(2) 0.6236(2) 0.0457(5) Uani 1 1 d . . . . .
C27 C 0.6945(3) 0.6775(2) 0.2967(2) 0.0434(5) Uani 1 1 d . . . . .
C3 C 0.2283(3) 0.3381(2) 0.8201(2) 0.0457(5) Uani 1 1 d . . . . .
H3 H 0.264646 0.408244 0.834959 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1378(3) 0.2105(3) 0.5937(2) 0.0500(6) Uani 1 1 d . . . . .
C45 C 0.8255(3) 0.8061(2) 0.4434(2) 0.0486(6) Uani 1 1 d . . . . .
C28 C 0.7906(4) 0.6233(2) 0.1969(2) 0.0479(6) Uani 1 1 d . . . . .
H28 H 0.802622 0.538830 0.198139 0.058 Uiso 1 1 calc R U . . .
C11 C 0.3254(3) 0.0802(2) 0.6734(2) 0.0465(6) Uani 1 1 d . . . . .
C40 C 0.5336(3) 0.8746(2) 0.2669(2) 0.0457(5) Uani 1 1 d . . . . .
C20 C 0.4491(3) 0.0583(3) 0.7348(2) 0.0506(6) Uani 1 1 d . . . . .
C26 C 0.6174(3) 0.5958(2) 0.3923(2) 0.0452(5) Uani 1 1 d . . . . .
C2 C 0.2790(3) 0.3058(2) 0.7082(2) 0.0414(5) Uani 1 1 d . . . . .
C21 C 0.5814(4) 0.1233(3) 0.7073(3) 0.0577(7) Uani 1 1 d . . . . .
H21 H 0.589318 0.185467 0.652929 0.069 Uiso 1 1 calc R U . . .
C37 C 0.6601(4) 0.9979(3) 0.4065(3) 0.0551(7) Uani 1 1 d . . . . .
H37 H 0.700157 1.038473 0.453982 0.066 Uiso 1 1 calc R U . . .
C50 C 0.7811(5) 0.8052(4) 0.5632(3) 0.0726(10) Uani 1 1 d . . . . .
H50 H 0.679169 0.845278 0.606910 0.087 Uiso 1 1 calc R U . . .
C29 C 0.8799(3) 0.6766(2) 0.0859(2) 0.0465(6) Uani 1 1 d . . . . .
C14 C 0.1074(4) 0.1082(3) 0.5419(3) 0.0590(7) Uani 1 1 d . . . . .
C39 C 0.4884(4) 1.0026(3) 0.2865(3) 0.0543(7) Uani 1 1 d . . . . .
C13 C 0.1869(4) -0.0088(3) 0.5615(3) 0.0688(9) Uani 1 1 d . . . . .
H13 H 0.167122 -0.077250 0.530089 0.083 Uiso 1 1 calc R U . . .
C10 C 0.2491(3) 0.1943(2) 0.6587(2) 0.0428(5) Uani 1 1 d . . . . .
C9 C 0.0127(4) 0.2049(3) 0.9212(3) 0.0629(8) Uani 1 1 d . . . . .
H9 H 0.006260 0.182303 0.850638 0.075 Uiso 1 1 calc R U . . .
C41 C 0.4602(4) 0.8156(3) 0.2004(3) 0.0580(7) Uani 1 1 d . . . . .
H41 H 0.488790 0.732383 0.187018 0.070 Uiso 1 1 calc R U . . .
C32 C 1.0584(5) 0.7615(4) -0.1307(3) 0.0694(9) Uani 1 1 d . . . . .
H32 H 1.116598 0.790416 -0.202938 0.083 Uiso 1 1 calc R U . . .
C31 C 1.0160(4) 0.8343(3) -0.0336(3) 0.0634(8) Uani 1 1 d . . . . .
H31 H 1.048187 0.911257 -0.040277 0.076 Uiso 1 1 calc R U . . .
C34 C 0.9261(4) 0.6046(3) -0.0134(3) 0.0597(7) Uani 1 1 d . . . . .
H34 H 0.896621 0.526897 -0.007217 0.072 Uiso 1 1 calc R U . . .
C5 C 0.1313(5) 0.3120(3) 1.0299(3) 0.0648(8) Uani 1 1 d . . . . .
H5 H 0.206341 0.362466 1.032734 0.078 Uiso 1 1 calc R U . . .
C30 C 0.9252(4) 0.7925(3) 0.0744(2) 0.0534(6) Uani 1 1 d . . . . .
H30 H 0.894670 0.842564 0.139154 0.064 Uiso 1 1 calc R U . . .
C33 C 1.0145(5) 0.6462(4) -0.1208(3) 0.0709(9) Uani 1 1 d . . . . .
H33 H 1.044353 0.596724 -0.185874 0.085 Uiso 1 1 calc R U . . .
C44 C 0.3720(5) 1.0642(4) 0.2359(4) 0.0774(11) Uani 1 1 d . . . . .
H44 H 0.340939 1.147458 0.247613 0.093 Uiso 1 1 calc R U . . .
C12 C 0.2899(4) -0.0221(3) 0.6243(3) 0.0583(7) Uani 1 1 d . . . . .
H12 H 0.338921 -0.099522 0.635865 0.070 Uiso 1 1 calc R U . . .
C19 C 0.0023(5) 0.1238(5) 0.4756(3) 0.0779(11) Uani 1 1 d . . . . .
H19 H -0.014631 0.056702 0.440432 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5544(4) 1.0603(2) 0.3563(3) 0.0596(8) Uani 1 1 d . . . . .
H38 H 0.525368 1.143641 0.368832 0.071 Uiso 1 1 calc R U . . .
C46 C 0.9827(4) 0.7520(4) 0.3813(3) 0.0750(10) Uani 1 1 d . . . . .
H46 H 1.017126 0.753459 0.300679 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4425(5) -0.0364(4) 0.8159(3) 0.0763(10) Uani 1 1 d . . . . .
H25 H 0.355970 -0.082190 0.835482 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0527(4) 0.3261(3) 0.5784(3) 0.0637(8) Uani 1 1 d . . . . .
H16 H 0.066813 0.394706 0.612755 0.076 Uiso 1 1 calc R U . . .
C6 C 0.0284(6) 0.2696(4) 1.1321(3) 0.0798(11) Uani 1 1 d . . . . .
H6 H 0.034838 0.292010 1.202749 0.096 Uiso 1 1 calc R U . . .
C48 C 1.0392(5) 0.6898(4) 0.5556(3) 0.0713(9) Uani 1 1 d . . . . .
H48 H 1.108506 0.648091 0.592823 0.086 Uiso 1 1 calc R U . . .
C18 C -0.0757(5) 0.2357(6) 0.4616(4) 0.0854(13) Uani 1 1 d . . . . .
H18 H -0.146009 0.244490 0.417660 0.103 Uiso 1 1 calc R U . . .
C47 C 1.0899(5) 0.6958(5) 0.4372(4) 0.0882(13) Uani 1 1 d . . . . .
H47 H 1.195950 0.662210 0.394094 0.106 Uiso 1 1 calc R U . . .
C8 C -0.0905(5) 0.1623(4) 1.0246(4) 0.0747(10) Uani 1 1 d . . . . .
H8 H -0.165094 0.111273 1.022276 0.090 Uiso 1 1 calc R U . . .
C43 C 0.3064(6) 1.0062(4) 0.1723(4) 0.0868(12) Uani 1 1 d . . . . .
H43 H 0.233305 1.049892 0.139122 0.104 Uiso 1 1 calc R U . . .
C7 C -0.0833(5) 0.1948(4) 1.1303(3) 0.0769(10) Uani 1 1 d . . . . .
H7 H -0.152737 0.166558 1.198974 0.092 Uiso 1 1 calc R U . . .
C42 C 0.3467(5) 0.8803(4) 0.1552(4) 0.0767(10) Uani 1 1 d . . . . .
H42 H 0.297143 0.840252 0.113432 0.092 Uiso 1 1 calc R U . . .
C49 C 0.8857(5) 0.7456(5) 0.6197(3) 0.0804(11) Uani 1 1 d . . . . .
H49 H 0.852074 0.743529 0.700228 0.097 Uiso 1 1 calc R U . . .
C22 C 0.7025(5) 0.0974(4) 0.7595(4) 0.0764(10) Uani 1 1 d . . . . .
H22 H 0.789999 0.142178 0.740482 0.092 Uiso 1 1 calc R U . . .
C17 C -0.0510(5) 0.3366(5) 0.5125(4) 0.0816(11) Uani 1 1 d . . . . .
H17 H -0.104966 0.412642 0.502187 0.098 Uiso 1 1 calc R U . . .
C23 C 0.6922(6) 0.0056(5) 0.8388(4) 0.0934(14) Uani 1 1 d . . . . .
H23 H 0.772420 -0.011631 0.874420 0.112 Uiso 1 1 calc R U . . .
C24 C 0.5635(7) -0.0613(5) 0.8661(4) 0.0961(15) Uani 1 1 d . . . . .
H24 H 0.558359 -0.124333 0.919423 0.115 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 1.286(3) . ?
O3 C26 1.289(3) . ?
O2 H2 0.8200 . ?
O2 C1 1.240(3) . ?
O4 H4 0.8200 . ?
O4 C26 1.242(3) . ?
C35 C36 1.378(4) . ?
C35 C27 1.490(3) . ?
C35 C40 1.426(4) . ?
C36 C45 1.480(4) . ?
C36 C37 1.431(4) . ?
C4 C3 1.473(3) . ?
C4 C9 1.379(5) . ?
C4 C5 1.385(4) . ?
C1 C2 1.492(3) . ?
C27 C28 1.340(4) . ?
C27 C26 1.485(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.340(4) . ?
C15 C14 1.424(4) . ?
C15 C10 1.429(4) . ?
C15 C16 1.424(4) . ?
C45 C50 1.385(4) . ?
C45 C46 1.387(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.470(4) . ?
C11 C20 1.489(4) . ?
C11 C10 1.376(4) . ?
C11 C12 1.427(4) . ?
C40 C39 1.430(4) . ?
C40 C41 1.417(5) . ?
C20 C21 1.387(4) . ?
C20 C25 1.406(4) . ?
C2 C10 1.496(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.390(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.359(5) . ?
C50 H50 0.9300 . ?
C50 C49 1.391(5) . ?
C29 C34 1.396(4) . ?
C29 C30 1.390(4) . ?
C14 C13 1.430(6) . ?
C14 C19 1.396(6) . ?
C39 C44 1.430(5) . ?
C39 C38 1.397(5) . ?
C13 H13 0.9300 . ?
C13 C12 1.348(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.395(5) . ?
C41 H41 0.9300 . ?
C41 C42 1.383(5) . ?
C32 H32 0.9300 . ?
C32 C31 1.383(5) . ?
C32 C33 1.380(6) . ?
C31 H31 0.9300 . ?
C31 C30 1.395(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.338(7) . ?
C12 H12 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.360(8) . ?
C38 H38 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.392(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.373(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.383(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.374(7) . ?
C48 H48 0.9300 . ?
C48 C47 1.367(6) . ?
C48 C49 1.376(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.383(8) . ?
C47 H47 0.9300 . ?
C8 H8 0.9300 . ?
C8 C7 1.379(6) . ?
C43 H43 0.9300 . ?
C43 C42 1.401(7) . ?
C7 H7 0.9300 . ?
C42 H42 0.9300 . ?
C49 H49 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.367(7) . ?
C17 H17 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.375(9) . ?
C24 H24 0.9300 . ?

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 O2 H2 109.5 . . ?
C26 O4 H4 109.5 . . ?
C36 C35 C27 120.8(2) . . ?
C36 C35 C40 121.0(2) . . ?
C40 C35 C27 118.2(2) . . ?
C35 C36 C45 122.4(2) . . ?
C35 C36 C37 119.0(3) . . ?
C37 C36 C45 118.6(3) . . ?
C9 C4 C3 124.1(3) . . ?
C9 C4 C5 118.6(3) . . ?
C5 C4 C3 117.0(3) . . ?
O1 C1 C2 116.0(2) . . ?
O2 C1 O1 123.0(2) . . ?
O2 C1 C2 121.0(2) . . ?
C28 C27 C35 126.2(2) . . ?
C28 C27 C26 116.2(2) . . ?
C26 C27 C35 117.5(2) . . ?
C4 C3 H3 114.8 . . ?
C2 C3 C4 130.4(2) . . ?
C2 C3 H3 114.8 . . ?
C14 C15 C10 119.9(3) . . ?
C16 C15 C14 117.4(3) . . ?
C16 C15 C10 122.7(3) . . ?
C50 C45 C36 119.8(3) . . ?
C50 C45 C46 117.4(3) . . ?
C46 C45 C36 122.7(3) . . ?
C27 C28 H28 115.0 . . ?
C27 C28 C29 130.0(2) . . ?
C29 C28 H28 115.0 . . ?
C10 C11 C20 123.0(2) . . ?
C10 C11 C12 119.1(3) . . ?
C12 C11 C20 117.8(3) . . ?
C35 C40 C39 118.6(3) . . ?
C41 C40 C35 122.6(2) . . ?
C41 C40 C39 118.8(3) . . ?
C21 C20 C11 121.4(2) . . ?
C21 C20 C25 117.9(3) . . ?
C25 C20 C11 120.5(3) . . ?
O3 C26 C27 116.0(2) . . ?
O4 C26 O3 123.0(2) . . ?
O4 C26 C27 120.9(2) . . ?
C1 C2 C10 116.2(2) . . ?
C3 C2 C1 116.7(2) . . ?
C3 C2 C10 127.0(2) . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C45 C50 H50 119.3 . . ?
C45 C50 C49 121.5(3) . . ?
C49 C50 H50 119.3 . . ?
C34 C29 C28 117.7(3) . . ?
C30 C29 C28 124.1(2) . . ?
C30 C29 C34 118.2(3) . . ?
C15 C14 C13 117.5(3) . . ?
C19 C14 C15 120.2(4) . . ?
C19 C14 C13 122.3(3) . . ?
C44 C39 C40 117.5(3) . . ?
C38 C39 C40 119.1(3) . . ?
C38 C39 C44 123.3(3) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.6(3) . . ?
C12 C13 H13 119.2 . . ?
C15 C10 C2 117.2(2) . . ?
C11 C10 C15 120.5(2) . . ?
C11 C10 C2 122.2(2) . . ?
C4 C9 H9 120.0 . . ?
C4 C9 C8 120.1(3) . . ?
C8 C9 H9 120.0 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(3) . . ?
C42 C41 H41 119.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C32 C31 H31 120.0 . . ?
C32 C31 C30 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C29 C34 H34 119.2 . . ?
C33 C34 C29 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 119.5 . . ?
C29 C30 C31 120.5(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C39 C44 H44 118.9 . . ?
C43 C44 C39 122.3(3) . . ?
C43 C44 H44 118.9 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C37 C38 C39 121.7(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.3(3) . . ?
C47 C46 H46 119.4 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6 119.7 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C19 C18 H18 119.8 . . ?
C19 C18 C17 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.0(3) . . ?
C48 C47 H47 120.0 . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C44 C43 H43 119.7 . . ?
C44 C43 C42 120.6(3) . . ?
C42 C43 H43 119.7 . . ?
C6 C7 C8 118.8(3) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C41 C42 C43 119.9(4) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C50 C49 H49 120.2 . . ?
C48 C49 C50 119.6(3) . . ?
C48 C49 H49 120.2 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 120.9(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?

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 C1 C2 C3 159.2(3) . . . . ?
O1 C1 C2 C10 -19.6(4) . . . . ?
O2 C1 C2 C3 -22.1(4) . . . . ?
O2 C1 C2 C10 159.2(3) . . . . ?
C35 C36 C45 C50 -119.0(3) . . . . ?
C35 C36 C45 C46 65.1(4) . . . . ?
C35 C36 C37 C38 -0.7(4) . . . . ?
C35 C27 C28 C29 2.8(5) . . . . ?
C35 C27 C26 O3 3.3(4) . . . . ?
C35 C27 C26 O4 -177.2(3) . . . . ?
C35 C40 C39 C44 -179.6(3) . . . . ?
C35 C40 C39 C38 -1.7(4) . . . . ?
C35 C40 C41 C42 178.6(3) . . . . ?
C36 C35 C27 C28 -109.8(3) . . . . ?
C36 C35 C27 C26 75.1(3) . . . . ?
C36 C35 C40 C39 2.4(3) . . . . ?
C36 C35 C40 C41 -176.3(3) . . . . ?
C36 C45 C50 C49 179.8(4) . . . . ?
C36 C45 C46 C47 178.0(4) . . . . ?
C36 C37 C38 C39 1.5(4) . . . . ?
C4 C3 C2 C1 177.5(3) . . . . ?
C4 C3 C2 C10 -3.9(5) . . . . ?
C4 C9 C8 C7 0.1(6) . . . . ?
C4 C5 C6 C7 0.1(6) . . . . ?
C1 C2 C10 C15 -72.0(3) . . . . ?
C1 C2 C10 C11 107.5(3) . . . . ?
C27 C35 C36 C45 0.6(4) . . . . ?
C27 C35 C36 C37 -178.5(2) . . . . ?
C27 C35 C40 C39 179.8(2) . . . . ?
C27 C35 C40 C41 1.0(4) . . . . ?
C27 C28 C29 C34 -159.5(3) . . . . ?
C27 C28 C29 C30 22.5(5) . . . . ?
C3 C4 C9 C8 -174.7(3) . . . . ?
C3 C4 C5 C6 174.9(3) . . . . ?
C3 C2 C10 C15 109.4(3) . . . . ?
C3 C2 C10 C11 -71.1(4) . . . . ?
C15 C14 C13 C12 -1.5(4) . . . . ?
C15 C14 C19 C18 -1.6(5) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C45 C36 C37 C38 -179.9(3) . . . . ?
C45 C50 C49 C48 2.4(7) . . . . ?
C45 C46 C47 C48 1.9(8) . . . . ?
C28 C27 C26 O3 -172.2(3) . . . . ?
C28 C27 C26 O4 7.3(4) . . . . ?
C28 C29 C34 C33 -178.1(3) . . . . ?
C28 C29 C30 C31 177.2(3) . . . . ?
C11 C20 C21 C22 -175.8(3) . . . . ?
C11 C20 C25 C24 175.5(3) . . . . ?
C40 C35 C36 C45 177.9(2) . . . . ?
C40 C35 C36 C37 -1.2(3) . . . . ?
C40 C35 C27 C28 72.8(4) . . . . ?
C40 C35 C27 C26 -102.3(3) . . . . ?
C40 C39 C44 C43 0.0(6) . . . . ?
C40 C39 C38 C37 -0.2(4) . . . . ?
C40 C41 C42 C43 1.7(6) . . . . ?
C20 C11 C10 C15 176.7(2) . . . . ?
C20 C11 C10 C2 -2.8(4) . . . . ?
C20 C11 C12 C13 -176.0(3) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C20 C25 C24 C23 0.3(7) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C21 C20 C25 C24 0.7(5) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C37 C36 C45 C50 60.1(4) . . . . ?
C37 C36 C45 C46 -115.8(4) . . . . ?
C50 C45 C46 C47 2.0(7) . . . . ?
C29 C34 C33 C32 -0.1(6) . . . . ?
C14 C15 C10 C11 -1.1(4) . . . . ?
C14 C15 C10 C2 178.4(2) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C14 C13 C12 C11 -0.5(5) . . . . ?
C14 C19 C18 C17 0.5(6) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C39 C44 C43 C42 1.7(7) . . . . ?
C13 C14 C19 C18 177.9(3) . . . . ?
C10 C15 C14 C13 2.3(4) . . . . ?
C10 C15 C14 C19 -178.2(3) . . . . ?
C10 C15 C16 C17 178.6(3) . . . . ?
C10 C11 C20 C21 -49.9(4) . . . . ?
C10 C11 C20 C25 135.4(3) . . . . ?
C10 C11 C12 C13 1.7(4) . . . . ?
C9 C4 C3 C2 -23.6(5) . . . . ?
C9 C4 C5 C6 -0.4(5) . . . . ?
C9 C8 C7 C6 -0.4(6) . . . . ?
C41 C40 C39 C44 -0.8(4) . . . . ?
C41 C40 C39 C38 177.1(3) . . . . ?
C32 C31 C30 C29 1.6(5) . . . . ?
C31 C32 C33 C34 0.9(6) . . . . ?
C34 C29 C30 C31 -0.8(4) . . . . ?
C5 C4 C3 C2 161.4(3) . . . . ?
C5 C4 C9 C8 0.2(5) . . . . ?
C5 C6 C7 C8 0.2(6) . . . . ?
C30 C29 C34 C33 0.1(5) . . . . ?
C33 C32 C31 C30 -1.6(6) . . . . ?
C44 C39 C38 C37 177.5(3) . . . . ?
C44 C43 C42 C41 -2.6(7) . . . . ?
C12 C11 C20 C21 127.7(3) . . . . ?
C12 C11 C20 C25 -47.0(4) . . . . ?
C12 C11 C10 C15 -0.9(3) . . . . ?
C12 C11 C10 C2 179.6(2) . . . . ?
C19 C14 C13 C12 179.0(3) . . . . ?
C19 C18 C17 C16 -0.1(7) . . . . ?
C38 C39 C44 C43 -177.8(4) . . . . ?
C46 C45 C50 C49 -4.1(6) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C16 C15 C14 C13 -177.3(3) . . . . ?
C16 C15 C14 C19 2.3(4) . . . . ?
C16 C15 C10 C11 178.4(3) . . . . ?
C16 C15 C10 C2 -2.1(4) . . . . ?
C47 C48 C49 C50 1.7(7) . . . . ?
C49 C48 C47 C46 -3.8(8) . . . . ?
C22 C23 C24 C25 -0.9(8) . . . . ?

_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 -0.517 0.480 0.011 246.0 73.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
