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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_cl04682
_database_code_depnum_ccdc_archive 'CCDC 2119670'
loop_
_audit_author_name
_audit_author_address
Lucheng
;East China Normal University
China
;
_audit_update_record             
;
2021-11-02 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_audit_creation_date             2021-10-31
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H26 O3'
_chemical_formula_sum            'C33 H26 O3'
_chemical_formula_weight         470.54
_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 0.0033 0.0016 '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 0.0106 0.0060 '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                   14.2205(8)
_cell_length_b                   9.9027(6)
_cell_length_c                   17.0375(12)
_cell_angle_alpha                90
_cell_angle_beta                 93.389(2)
_cell_angle_gamma                90
_cell_volume                     2395.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9786
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1258 before and 0.0610 after correction.
The Ratio of minimum to maximum transmission is 0.9355.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72185
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.975
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5511
_reflns_number_total             6939
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.351
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         6939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.037
_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)+(0.0756P)²+0.5950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1341
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C007(H007), C009(H009), C00C(H00C), C00H(H00H), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y)
2.b Idealised Me refined as rotating group:
 C00Z(H00A,H00B,H00D), C010(H01A,H01B,H01C)
;
_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 0.96316(6) 0.32924(9) 0.72262(5) 0.0253(2) Uani 1 1 d . . . . .
O002 O 0.84089(6) 0.77169(10) 0.46896(6) 0.0284(2) Uani 1 1 d . . . . .
O003 O 0.10340(6) 0.81163(10) 0.55596(7) 0.0350(2) Uani 1 1 d . . . . .
C004 C 0.53954(8) 0.71703(11) 0.45838(6) 0.0170(2) Uani 1 1 d . . . . .
C005 C 0.48870(7) 0.65535(11) 0.38815(6) 0.0170(2) Uani 1 1 d . . . . .
C006 C 0.35220(8) 0.91383(11) 0.55330(6) 0.0171(2) Uani 1 1 d . . . . .
H006 H 0.390806 0.987859 0.564880 0.021 Uiso 1 1 calc R U . . .
C007 C 0.55376(7) 0.84369(11) 0.57922(6) 0.0170(2) Uani 1 1 d . . . . .
H007 H 0.525286 0.892056 0.618140 0.020 Uiso 1 1 calc R U . . .
C008 C 0.65194(7) 0.83197(11) 0.58449(6) 0.0166(2) Uani 1 1 d . . . . .
C009 C 0.50191(8) 0.51841(12) 0.37302(7) 0.0192(2) Uani 1 1 d . . . . .
H009 H 0.539625 0.467120 0.408099 0.023 Uiso 1 1 calc R U . . .
C00A C 0.70723(7) 0.90848(11) 0.64661(7) 0.0173(2) Uani 1 1 d . . . . .
C00B C 0.69406(8) 0.75696(11) 0.52614(7) 0.0174(2) Uani 1 1 d . . . . .
C00C C 0.25642(8) 0.92315(12) 0.56631(7) 0.0195(2) Uani 1 1 d . . . . .
H00C H 0.231940 1.001551 0.587166 0.023 Uiso 1 1 calc R U . . .
C00D C 0.79789(8) 0.72650(11) 0.52334(7) 0.0187(2) Uani 1 1 d . . . . .
C00E C 0.84272(7) 0.63029(11) 0.58051(7) 0.0179(2) Uani 1 1 d . . . . .
C00F C 0.49580(7) 0.78655(11) 0.51849(6) 0.0160(2) Uani 1 1 d . . . . .
C00G C 0.92879(8) 0.42940(12) 0.67484(7) 0.0199(2) Uani 1 1 d . . . . .
C00H C 0.63742(8) 0.70375(11) 0.46425(7) 0.0187(2) Uani 1 1 d . . . . .
H00H H 0.666223 0.657046 0.424844 0.022 Uiso 1 1 calc R U . . .
C00I C 0.39188(7) 0.79725(11) 0.52354(6) 0.0163(2) Uani 1 1 d . . . . .
C00J C 0.33091(8) 0.68899(12) 0.50436(7) 0.0197(2) Uani 1 1 d . . . . .
H00J H 0.355004 0.610523 0.483259 0.024 Uiso 1 1 calc R U . . .
C00K C 0.67684(8) 0.92081(12) 0.72290(7) 0.0203(2) Uani 1 1 d . . . . .
H00K H 0.624896 0.871790 0.737495 0.024 Uiso 1 1 calc R U . . .
C00L C 0.98063(8) 0.49660(12) 0.61986(7) 0.0212(2) Uani 1 1 d . . . . .
H00L H 1.043545 0.474891 0.614431 0.025 Uiso 1 1 calc R U . . .
C00M C 0.79217(8) 0.56330(12) 0.63691(7) 0.0208(2) Uani 1 1 d . . . . .
H00M H 0.729485 0.585681 0.642896 0.025 Uiso 1 1 calc R U . . .
C00N C 0.45990(8) 0.45752(12) 0.30674(7) 0.0220(2) Uani 1 1 d . . . . .
H00N H 0.468957 0.365929 0.297770 0.026 Uiso 1 1 calc R U . . .
C00O C 0.72386(8) 1.00597(13) 0.77709(7) 0.0232(2) Uani 1 1 d . . . . .
H00O H 0.702978 1.013473 0.827616 0.028 Uiso 1 1 calc R U . . .
C00P C 0.78677(8) 0.98129(12) 0.62728(7) 0.0214(2) Uani 1 1 d . . . . .
H00P H 0.809011 0.972475 0.577287 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.43202(8) 0.73078(12) 0.33489(7) 0.0217(2) Uani 1 1 d . . . . .
H00Q H 0.421648 0.821928 0.344278 0.026 Uiso 1 1 calc R U . . .
C00R C 0.19822(8) 0.81389(13) 0.54770(7) 0.0220(2) Uani 1 1 d . . . . .
C00S C 0.39098(8) 0.66988(13) 0.26775(7) 0.0243(3) Uani 1 1 d . . . . .
H00S H 0.354266 0.721066 0.231898 0.029 Uiso 1 1 calc R U . . .
C00T C 0.40434(8) 0.53346(13) 0.25384(7) 0.0232(2) Uani 1 1 d . . . . .
H00T H 0.376095 0.493097 0.209138 0.028 Uiso 1 1 calc R U . . .
C00U C 0.83466(8) 0.46447(13) 0.68359(7) 0.0228(2) Uani 1 1 d . . . . .
H00U H 0.800633 0.420888 0.721076 0.027 Uiso 1 1 calc R U . . .
C00V C 0.23577(8) 0.69701(13) 0.51628(7) 0.0231(2) Uani 1 1 d . . . . .
H00V H 0.196620 0.624149 0.503289 0.028 Uiso 1 1 calc R U . . .
C00W C 0.93726(8) 0.59607(12) 0.57343(7) 0.0201(2) Uani 1 1 d . . . . .
H00W H 0.971736 0.641052 0.536781 0.024 Uiso 1 1 calc R U . . .
C00X C 0.83313(9) 1.06650(13) 0.68136(8) 0.0255(3) Uani 1 1 d . . . . .
H00X H 0.885549 1.114925 0.667228 0.031 Uiso 1 1 calc R U . . .
C00Y C 0.80155(9) 1.07973(13) 0.75647(7) 0.0243(3) Uani 1 1 d . . . . .
H00Y H 0.832177 1.137494 0.792635 0.029 Uiso 1 1 calc R U . . .
C00Z C 1.05447(9) 0.27517(14) 0.70970(9) 0.0299(3) Uani 1 1 d . . . . .
H00A H 1.057013 0.249232 0.655574 0.045 Uiso 1 1 calc R U . . .
H00B H 1.065956 0.197595 0.742676 0.045 Uiso 1 1 calc R U . . .
H00D H 1.101590 0.342467 0.722196 0.045 Uiso 1 1 calc R U . . .
C010 C 0.06196(9) 0.92623(15) 0.59093(9) 0.0310(3) Uani 1 1 d . . . . .
H01A H 0.071636 1.004689 0.559310 0.046 Uiso 1 1 calc R U . . .
H01B H 0.090707 0.940018 0.642720 0.046 Uiso 1 1 calc R U . . .
H01C H -0.004361 0.911165 0.594316 0.046 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 C00G 1.3558(14) . ?
O001 C00Z 1.4335(15) . ?
O002 C00D 1.2245(15) . ?
O003 C00R 1.3641(14) . ?
O003 C010 1.4253(16) . ?
C004 C005 1.4917(15) . ?
C004 C00F 1.4089(15) . ?
C004 C00H 1.3957(15) . ?
C005 C009 1.3951(16) . ?
C005 C00Q 1.3945(16) . ?
C006 H006 0.9300 . ?
C006 C00C 1.3959(15) . ?
C006 C00I 1.3936(16) . ?
C007 H007 0.9300 . ?
C007 C008 1.3986(15) . ?
C007 C00F 1.4033(15) . ?
C008 C00A 1.4880(15) . ?
C008 C00B 1.4033(15) . ?
C009 H009 0.9300 . ?
C009 C00N 1.3841(16) . ?
C00A C00K 1.3990(16) . ?
C00A C00P 1.3970(16) . ?
C00B C00D 1.5105(15) . ?
C00B C00H 1.3922(16) . ?
C00C H00C 0.9300 . ?
C00C C00R 1.3875(17) . ?
C00D C00E 1.4797(16) . ?
C00E C00M 1.4007(16) . ?
C00E C00W 1.3986(15) . ?
C00F C00I 1.4891(14) . ?
C00G C00L 1.3949(17) . ?
C00G C00U 1.3993(16) . ?
C00H H00H 0.9300 . ?
C00I C00J 1.4052(16) . ?
C00J H00J 0.9300 . ?
C00J C00V 1.3822(16) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.3921(16) . ?
C00L H00L 0.9300 . ?
C00L C00W 1.3851(16) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.3779(17) . ?
C00N H00N 0.9300 . ?
C00N C00T 1.3850(17) . ?
C00O H00O 0.9300 . ?
C00O C00Y 1.3869(18) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.3871(17) . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.3905(17) . ?
C00R C00V 1.3947(17) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.3866(19) . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.3871(18) . ?
C00Y H00Y 0.9300 . ?
C00Z H00A 0.9600 . ?
C00Z H00B 0.9600 . ?
C00Z H00D 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 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
C00G O001 C00Z 118.60(10) . . ?
C00R O003 C010 117.76(10) . . ?
C00F C004 C005 124.69(10) . . ?
C00H C004 C005 116.92(10) . . ?
C00H C004 C00F 118.38(10) . . ?
C009 C005 C004 118.82(10) . . ?
C00Q C005 C004 122.47(10) . . ?
C00Q C005 C009 118.64(10) . . ?
C00C C006 H006 118.9 . . ?
C00I C006 H006 118.9 . . ?
C00I C006 C00C 122.17(10) . . ?
C008 C007 H007 118.2 . . ?
C008 C007 C00F 123.68(10) . . ?
C00F C007 H007 118.2 . . ?
C007 C008 C00A 119.14(10) . . ?
C007 C008 C00B 117.69(10) . . ?
C00B C008 C00A 122.93(10) . . ?
C005 C009 H009 119.4 . . ?
C00N C009 C005 121.19(11) . . ?
C00N C009 H009 119.4 . . ?
C00K C00A C008 121.73(10) . . ?
C00P C00A C008 119.75(10) . . ?
C00P C00A C00K 118.22(10) . . ?
C008 C00B C00D 125.95(10) . . ?
C00H C00B C008 119.00(10) . . ?
C00H C00B C00D 115.05(10) . . ?
C006 C00C H00C 120.4 . . ?
C00R C00C C006 119.12(11) . . ?
C00R C00C H00C 120.4 . . ?
O002 C00D C00B 118.93(10) . . ?
O002 C00D C00E 121.22(10) . . ?
C00E C00D C00B 119.45(10) . . ?
C00M C00E C00D 122.54(10) . . ?
C00W C00E C00D 118.57(10) . . ?
C00W C00E C00M 118.64(10) . . ?
C004 C00F C00I 124.00(10) . . ?
C007 C00F C004 117.88(10) . . ?
C007 C00F C00I 118.05(9) . . ?
O001 C00G C00L 124.48(10) . . ?
O001 C00G C00U 115.52(10) . . ?
C00L C00G C00U 120.00(11) . . ?
C004 C00H H00H 118.4 . . ?
C00B C00H C004 123.26(10) . . ?
C00B C00H H00H 118.4 . . ?
C006 C00I C00F 120.30(10) . . ?
C006 C00I C00J 117.33(10) . . ?
C00J C00I C00F 122.21(10) . . ?
C00I C00J H00J 119.4 . . ?
C00V C00J C00I 121.19(11) . . ?
C00V C00J H00J 119.4 . . ?
C00A C00K H00K 119.8 . . ?
C00O C00K C00A 120.43(11) . . ?
C00O C00K H00K 119.8 . . ?
C00G C00L H00L 120.4 . . ?
C00W C00L C00G 119.18(10) . . ?
C00W C00L H00L 120.4 . . ?
C00E C00M H00M 119.8 . . ?
C00U C00M C00E 120.47(10) . . ?
C00U C00M H00M 119.8 . . ?
C009 C00N H00N 120.1 . . ?
C009 C00N C00T 119.77(11) . . ?
C00T C00N H00N 120.1 . . ?
C00K C00O H00O 119.7 . . ?
C00Y C00O C00K 120.63(11) . . ?
C00Y C00O H00O 119.7 . . ?
C00A C00P H00P 119.4 . . ?
C00X C00P C00A 121.13(11) . . ?
C00X C00P H00P 119.4 . . ?
C005 C00Q H00Q 120.0 . . ?
C00S C00Q C005 120.09(11) . . ?
C00S C00Q H00Q 120.0 . . ?
O003 C00R C00C 124.69(11) . . ?
O003 C00R C00V 115.42(11) . . ?
C00C C00R C00V 119.88(10) . . ?
C00Q C00S H00S 119.7 . . ?
C00T C00S C00Q 120.53(11) . . ?
C00T C00S H00S 119.7 . . ?
C00N C00T C00S 119.76(11) . . ?
C00N C00T H00T 120.1 . . ?
C00S C00T H00T 120.1 . . ?
C00G C00U H00U 119.9 . . ?
C00M C00U C00G 120.30(11) . . ?
C00M C00U H00U 119.9 . . ?
C00J C00V C00R 120.29(11) . . ?
C00J C00V H00V 119.9 . . ?
C00R C00V H00V 119.9 . . ?
C00E C00W H00W 119.3 . . ?
C00L C00W C00E 121.40(11) . . ?
C00L C00W H00W 119.3 . . ?
C00P C00X H00X 119.9 . . ?
C00P C00X C00Y 120.21(11) . . ?
C00Y C00X H00X 119.9 . . ?
C00O C00Y C00X 119.35(11) . . ?
C00O C00Y H00Y 120.3 . . ?
C00X C00Y H00Y 120.3 . . ?
O001 C00Z H00A 109.5 . . ?
O001 C00Z H00B 109.5 . . ?
O001 C00Z H00D 109.5 . . ?
H00A C00Z H00B 109.5 . . ?
H00A C00Z H00D 109.5 . . ?
H00B C00Z H00D 109.5 . . ?
O003 C010 H01A 109.5 . . ?
O003 C010 H01B 109.5 . . ?
O003 C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 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
O001 C00G C00L C00W 179.02(11) . . . . ?
O001 C00G C00U C00M -178.78(11) . . . . ?
O002 C00D C00E C00M -171.40(12) . . . . ?
O002 C00D C00E C00W 2.83(17) . . . . ?
O003 C00R C00V C00J 179.13(11) . . . . ?
C004 C005 C009 C00N -176.99(10) . . . . ?
C004 C005 C00Q C00S 175.94(11) . . . . ?
C004 C00F C00I C006 -145.92(11) . . . . ?
C004 C00F C00I C00J 38.75(16) . . . . ?
C005 C004 C00F C007 -177.45(10) . . . . ?
C005 C004 C00F C00I 5.68(17) . . . . ?
C005 C004 C00H C00B 179.51(10) . . . . ?
C005 C009 C00N C00T 0.59(17) . . . . ?
C005 C00Q C00S C00T 1.29(18) . . . . ?
C006 C00C C00R O003 -178.44(11) . . . . ?
C006 C00C C00R C00V -0.15(18) . . . . ?
C006 C00I C00J C00V -1.44(17) . . . . ?
C007 C008 C00A C00K 40.40(16) . . . . ?
C007 C008 C00A C00P -133.24(12) . . . . ?
C007 C008 C00B C00D -176.77(10) . . . . ?
C007 C008 C00B C00H 3.09(16) . . . . ?
C007 C00F C00I C006 37.22(15) . . . . ?
C007 C00F C00I C00J -138.12(11) . . . . ?
C008 C007 C00F C004 -1.96(16) . . . . ?
C008 C007 C00F C00I 175.10(10) . . . . ?
C008 C00A C00K C00O -172.32(11) . . . . ?
C008 C00A C00P C00X 172.13(11) . . . . ?
C008 C00B C00D O002 -116.10(14) . . . . ?
C008 C00B C00D C00E 71.06(15) . . . . ?
C008 C00B C00H C004 -2.35(17) . . . . ?
C009 C005 C00Q C00S -0.87(17) . . . . ?
C009 C00N C00T C00S -0.18(18) . . . . ?
C00A C008 C00B C00D 8.80(18) . . . . ?
C00A C008 C00B C00H -171.33(10) . . . . ?
C00A C00K C00O C00Y -0.10(18) . . . . ?
C00A C00P C00X C00Y 0.72(19) . . . . ?
C00B C008 C00A C00K -145.26(12) . . . . ?
C00B C008 C00A C00P 41.11(16) . . . . ?
C00B C00D C00E C00M 1.27(16) . . . . ?
C00B C00D C00E C00W 175.50(10) . . . . ?
C00C C006 C00I C00F -173.56(10) . . . . ?
C00C C006 C00I C00J 2.00(16) . . . . ?
C00C C00R C00V C00J 0.69(19) . . . . ?
C00D C00B C00H C004 177.53(10) . . . . ?
C00D C00E C00M C00U 173.34(11) . . . . ?
C00D C00E C00W C00L -173.36(11) . . . . ?
C00E C00M C00U C00G -0.35(18) . . . . ?
C00F C004 C005 C009 -124.21(12) . . . . ?
C00F C004 C005 C00Q 58.99(16) . . . . ?
C00F C004 C00H C00B -0.66(17) . . . . ?
C00F C007 C008 C00A 173.64(10) . . . . ?
C00F C007 C008 C00B -1.00(16) . . . . ?
C00F C00I C00J C00V 174.03(11) . . . . ?
C00G C00L C00W C00E -0.07(18) . . . . ?
C00H C004 C005 C009 55.61(14) . . . . ?
C00H C004 C005 C00Q -121.19(12) . . . . ?
C00H C004 C00F C007 2.73(15) . . . . ?
C00H C004 C00F C00I -174.14(10) . . . . ?
C00H C00B C00D O002 64.03(15) . . . . ?
C00H C00B C00D C00E -108.81(12) . . . . ?
C00I C006 C00C C00R -1.23(17) . . . . ?
C00I C00J C00V C00R 0.13(18) . . . . ?
C00K C00A C00P C00X -1.73(17) . . . . ?
C00K C00O C00Y C00X -0.94(19) . . . . ?
C00L C00G C00U C00M 1.39(18) . . . . ?
C00M C00E C00W C00L 1.10(17) . . . . ?
C00P C00A C00K C00O 1.41(17) . . . . ?
C00P C00X C00Y C00O 0.64(19) . . . . ?
C00Q C005 C009 C00N -0.07(17) . . . . ?
C00Q C00S C00T C00N -0.76(18) . . . . ?
C00U C00G C00L C00W -1.18(18) . . . . ?
C00W C00E C00M C00U -0.88(17) . . . . ?
C00Z O001 C00G C00L -8.66(17) . . . . ?
C00Z O001 C00G C00U 171.52(11) . . . . ?
C010 O003 C00R C00C -4.28(19) . . . . ?
C010 O003 C00R C00V 177.36(12) . . . . ?

_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_d8v21902
_database_code_depnum_ccdc_archive 'CCDC 2122766'
loop_
_audit_author_name
_audit_author_address
'cheng chenglllllu'
;East China Normal University
China
;
_audit_update_record             
;
2021-11-18 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 O4'
_chemical_formula_weight         488.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   11.0647(3)
_cell_length_b                   23.0493(8)
_cell_length_c                   10.4440(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.0670(10)
_cell_angle_gamma                90
_cell_volume                     2661.84(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8766
_cell_measurement_theta_min      5.105
_cell_measurement_theta_max      52.972

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.079
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27068
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.553
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5218
_reflns_number_gt                3656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0515P)²+0.5549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.018(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5218
_refine_ls_number_parameters     337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0474
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1142
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.48995(13) 0.49320(6) 0.25269(12) 0.0717(4) Uani 1 1 d . . . . .
O2 O 0.31864(14) 0.33760(6) -0.21309(12) 0.0736(4) Uani 1 1 d . . . . .
O3 O 0.31390(12) 0.33251(6) 0.45662(14) 0.0740(4) Uani 1 1 d . . . . .
O4 O -0.12792(12) 0.45634(8) 0.70770(16) 0.0921(5) Uani 1 1 d . . . . .
C1 C 0.39457(15) 0.44404(8) 0.02638(17) 0.0540(4) Uani 1 1 d . . . . .
H1 H 0.3865 0.4839 0.0363 0.065 Uiso 1 1 calc R U . . .
C2 C 0.35053(17) 0.41810(8) -0.08316(17) 0.0581(5) Uani 1 1 d . . . . .
H2 H 0.3120 0.4404 -0.1467 0.070 Uiso 1 1 calc R U . . .
C3 C 0.36288(15) 0.35882(8) -0.10013(15) 0.0521(4) Uani 1 1 d . . . . .
C4 C 0.41710(15) 0.32529(8) -0.00414(16) 0.0516(4) Uani 1 1 d . . . . .
H4 H 0.4243 0.2854 -0.0141 0.062 Uiso 1 1 calc R U . . .
C5 C 0.46042(14) 0.35204(7) 0.10673(15) 0.0488(4) Uani 1 1 d . . . . .
H5 H 0.4964 0.3296 0.1715 0.059 Uiso 1 1 calc R U . . .
C6 C 0.45146(14) 0.41145(7) 0.12361(15) 0.0449(4) Uani 1 1 d . . . . .
C7 C 0.50357(15) 0.44118(8) 0.23775(15) 0.0488(4) Uani 1 1 d . . . . .
C8 C 0.57562(14) 0.40636(7) 0.33643(15) 0.0456(4) Uani 1 1 d . . . . .
C9 C 0.52975(14) 0.39543(7) 0.45225(15) 0.0451(4) Uani 1 1 d . . . . .
C10 C 0.41316(14) 0.42257(8) 0.49355(16) 0.0500(4) Uani 1 1 d . . . . .
H10A H 0.4267 0.4391 0.5783 0.060 Uiso 1 1 calc R U . . .
H10B H 0.3924 0.4542 0.4355 0.060 Uiso 1 1 calc R U . . .
C11 C 0.30690(15) 0.38170(8) 0.49718(15) 0.0487(4) Uani 1 1 d . . . . .
C12 C 0.19326(14) 0.40399(8) 0.55112(15) 0.0481(4) Uani 1 1 d . . . . .
C13 C 0.09426(16) 0.36710(9) 0.55962(18) 0.0635(5) Uani 1 1 d . . . . .
H13 H 0.0995 0.3292 0.5297 0.076 Uiso 1 1 calc R U . . .
C14 C -0.01131(17) 0.38595(10) 0.6116(2) 0.0733(6) Uani 1 1 d . . . . .
H14 H -0.0770 0.3609 0.6159 0.088 Uiso 1 1 calc R U . . .
C15 C -0.01981(16) 0.44183(10) 0.65737(18) 0.0638(5) Uani 1 1 d . . . . .
C16 C 0.07652(16) 0.47923(9) 0.65002(18) 0.0614(5) Uani 1 1 d . . . . .
H16 H 0.0708 0.5170 0.6803 0.074 Uiso 1 1 calc R U . . .
C17 C 0.18225(15) 0.45986(8) 0.59682(16) 0.0542(4) Uani 1 1 d . . . . .
H17 H 0.2474 0.4852 0.5918 0.065 Uiso 1 1 calc R U . . .
C18 C 0.59177(14) 0.35629(7) 0.54649(15) 0.0466(4) Uani 1 1 d . . . . .
C19 C 0.61462(17) 0.37356(9) 0.67270(17) 0.0607(5) Uani 1 1 d . . . . .
H19 H 0.5886 0.4097 0.7000 0.073 Uiso 1 1 calc R U . . .
C20 C 0.6759(2) 0.33701(11) 0.75762(19) 0.0745(6) Uani 1 1 d . . . . .
H20 H 0.6908 0.3489 0.8418 0.089 Uiso 1 1 calc R U . . .
C21 C 0.71492(19) 0.28366(11) 0.7196(2) 0.0757(6) Uani 1 1 d . . . . .
H21 H 0.7579 0.2599 0.7770 0.091 Uiso 1 1 calc R U . . .
C22 C 0.69049(19) 0.26528(9) 0.5968(2) 0.0707(6) Uani 1 1 d . . . . .
H22 H 0.7156 0.2288 0.5708 0.085 Uiso 1 1 calc R U . . .
C23 C 0.62851(17) 0.30123(8) 0.51191(18) 0.0585(5) Uani 1 1 d . . . . .
H23 H 0.6109 0.2881 0.4291 0.070 Uiso 1 1 calc R U . . .
C24 C 0.69627(14) 0.38825(7) 0.30094(16) 0.0494(4) Uani 1 1 d . . . . .
H24 H 0.7430 0.3692 0.3637 0.059 Uiso 1 1 calc R U . . .
C25 C 0.74657(15) 0.39608(8) 0.18819(16) 0.0546(4) Uani 1 1 d . . . . .
H25 H 0.7009 0.4158 0.1256 0.065 Uiso 1 1 calc R U . . .
C26 C 0.86732(15) 0.37653(9) 0.15381(16) 0.0582(5) Uani 1 1 d . . . . .
C27 C 0.94414(18) 0.34693(11) 0.2375(2) 0.0818(7) Uani 1 1 d . . . . .
H27 H 0.9201 0.3397 0.3204 0.098 Uiso 1 1 calc R U . . .
C28 C 1.0556(2) 0.32780(15) 0.2012(3) 0.1155(11) Uani 1 1 d . . . . .
H28 H 1.1064 0.3084 0.2597 0.139 Uiso 1 1 calc R U . . .
C29 C 1.0918(2) 0.33724(17) 0.0796(3) 0.1300(12) Uani 1 1 d . . . . .
H29 H 1.1665 0.3237 0.0547 0.156 Uiso 1 1 calc R U . . .
C30 C 1.0188(2) 0.36637(16) -0.0045(3) 0.1178(11) Uani 1 1 d . . . . .
H30 H 1.0439 0.3729 -0.0873 0.141 Uiso 1 1 calc R U . . .
C31 C 0.90706(19) 0.38661(12) 0.0313(2) 0.0844(7) Uani 1 1 d . . . . .
H31 H 0.8583 0.4071 -0.0272 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3386(2) 0.27829(10) -0.2418(2) 0.0853(7) Uani 1 1 d . . . . .
H32A H 0.3064 0.2699 -0.3263 0.128 Uiso 1 1 calc R U . . .
H32B H 0.2990 0.2544 -0.1806 0.128 Uiso 1 1 calc R U . . .
H32C H 0.4238 0.2704 -0.2378 0.128 Uiso 1 1 calc R U . . .
C33 C -0.1405(2) 0.51208(13) 0.7612(3) 0.0980(8) Uani 1 1 d . . . . .
H33A H -0.1232 0.5409 0.6980 0.147 Uiso 1 1 calc R U . . .
H33B H -0.0851 0.5162 0.8335 0.147 Uiso 1 1 calc R U . . .
H33C H -0.2218 0.5171 0.7884 0.147 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 C7 1.219(2) . ?
O2 C3 1.352(2) . ?
O2 C32 1.418(2) . ?
O3 C11 1.214(2) . ?
O4 C15 1.365(2) . ?
O4 C33 1.410(3) . ?
C1 C2 1.365(2) . ?
C1 C6 1.395(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.385(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(2) . ?
C4 C5 1.382(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.474(2) . ?
C7 C8 1.511(2) . ?
C8 C9 1.352(2) . ?
C8 C24 1.459(2) . ?
C9 C18 1.485(2) . ?
C9 C10 1.511(2) . ?
C10 C11 1.508(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.488(2) . ?
C12 C17 1.380(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(3) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C23 1.385(2) . ?
C18 C19 1.391(2) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.333(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.467(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.378(3) . ?
C26 C31 1.387(3) . ?
C27 C28 1.376(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.362(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.386(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
C3 O2 C32 118.60(15) . . ?
C15 O4 C33 118.43(18) . . ?
C2 C1 C6 120.82(17) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
C1 C2 C3 120.35(16) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
O2 C3 C2 115.73(15) . . ?
O2 C3 C4 124.28(17) . . ?
C2 C3 C4 120.00(16) . . ?
C5 C4 C3 119.04(17) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.57(15) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.19(15) . . ?
C5 C6 C7 122.34(14) . . ?
C1 C6 C7 119.43(15) . . ?
O1 C7 C6 120.94(15) . . ?
O1 C7 C8 119.99(15) . . ?
C6 C7 C8 119.07(15) . . ?
C9 C8 C24 123.38(15) . . ?
C9 C8 C7 120.22(14) . . ?
C24 C8 C7 116.34(14) . . ?
C8 C9 C18 121.78(14) . . ?
C8 C9 C10 122.02(15) . . ?
C18 C9 C10 116.19(13) . . ?
C11 C10 C9 115.03(14) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O3 C11 C12 121.35(16) . . ?
O3 C11 C10 121.00(15) . . ?
C12 C11 C10 117.65(15) . . ?
C17 C12 C13 117.93(16) . . ?
C17 C12 C11 122.65(15) . . ?
C13 C12 C11 119.41(17) . . ?
C14 C13 C12 120.89(19) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 120.09(18) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
O4 C15 C16 124.0(2) . . ?
O4 C15 C14 115.72(18) . . ?
C16 C15 C14 120.25(18) . . ?
C15 C16 C17 119.16(19) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C12 C17 C16 121.67(17) . . ?
C12 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C23 C18 C19 117.66(16) . . ?
C23 C18 C9 121.13(15) . . ?
C19 C18 C9 121.20(16) . . ?
C20 C19 C18 120.10(19) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 121.0(2) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.8(2) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C18 121.82(18) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C25 C24 C8 126.92(16) . . ?
C25 C24 H24 116.5 . . ?
C8 C24 H24 116.5 . . ?
C24 C25 C26 125.99(17) . . ?
C24 C25 H25 117.0 . . ?
C26 C25 H25 117.0 . . ?
C27 C26 C31 117.33(18) . . ?
C27 C26 C25 122.92(16) . . ?
C31 C26 C25 119.74(18) . . ?
C28 C27 C26 121.5(2) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 119.8(2) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 120.6(2) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.6(2) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
C6 C1 C2 C3 -0.7(3) . . . . ?
C32 O2 C3 C2 174.06(18) . . . . ?
C32 O2 C3 C4 -6.4(3) . . . . ?
C1 C2 C3 O2 -178.56(16) . . . . ?
C1 C2 C3 C4 1.8(3) . . . . ?
O2 C3 C4 C5 179.14(16) . . . . ?
C2 C3 C4 C5 -1.3(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 C1 1.5(2) . . . . ?
C4 C5 C6 C7 -176.26(15) . . . . ?
C2 C1 C6 C5 -0.9(2) . . . . ?
C2 C1 C6 C7 176.87(15) . . . . ?
C5 C6 C7 O1 -176.89(16) . . . . ?
C1 C6 C7 O1 5.4(2) . . . . ?
C5 C6 C7 C8 3.6(2) . . . . ?
C1 C6 C7 C8 -174.05(14) . . . . ?
O1 C7 C8 C9 71.7(2) . . . . ?
C6 C7 C8 C9 -108.83(18) . . . . ?
O1 C7 C8 C24 -105.73(19) . . . . ?
C6 C7 C8 C24 73.74(19) . . . . ?
C24 C8 C9 C18 -9.3(3) . . . . ?
C7 C8 C9 C18 173.43(15) . . . . ?
C24 C8 C9 C10 170.26(15) . . . . ?
C7 C8 C9 C10 -7.0(2) . . . . ?
C8 C9 C10 C11 107.62(18) . . . . ?
C18 C9 C10 C11 -72.77(19) . . . . ?
C9 C10 C11 O3 -7.3(2) . . . . ?
C9 C10 C11 C12 173.18(14) . . . . ?
O3 C11 C12 C17 -179.37(17) . . . . ?
C10 C11 C12 C17 0.1(2) . . . . ?
O3 C11 C12 C13 2.4(3) . . . . ?
C10 C11 C12 C13 -178.13(16) . . . . ?
C17 C12 C13 C14 0.2(3) . . . . ?
C11 C12 C13 C14 178.55(17) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C33 O4 C15 C16 -3.2(3) . . . . ?
C33 O4 C15 C14 177.3(2) . . . . ?
C13 C14 C15 O4 -179.69(18) . . . . ?
C13 C14 C15 C16 0.7(3) . . . . ?
O4 C15 C16 C17 -179.95(18) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C13 C12 C17 C16 0.1(3) . . . . ?
C11 C12 C17 C16 -178.16(16) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C8 C9 C18 C23 -51.0(2) . . . . ?
C10 C9 C18 C23 129.41(16) . . . . ?
C8 C9 C18 C19 129.27(18) . . . . ?
C10 C9 C18 C19 -50.4(2) . . . . ?
C23 C18 C19 C20 2.3(3) . . . . ?
C9 C18 C19 C20 -177.96(16) . . . . ?
C18 C19 C20 C21 0.0(3) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C22 C23 C18 1.2(3) . . . . ?
C19 C18 C23 C22 -2.9(3) . . . . ?
C9 C18 C23 C22 177.33(16) . . . . ?
C9 C8 C24 C25 178.22(17) . . . . ?
C7 C8 C24 C25 -4.5(3) . . . . ?
C8 C24 C25 C26 -178.78(17) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C24 C25 C26 C31 178.5(2) . . . . ?
C31 C26 C27 C28 -0.3(4) . . . . ?
C25 C26 C27 C28 178.2(2) . . . . ?
C26 C27 C28 C29 -0.9(5) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C29 C30 C31 C26 -1.0(5) . . . . ?
C27 C26 C31 C30 1.2(4) . . . . ?
C25 C26 C31 C30 -177.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C32 H32B O3 0.96 2.47 3.306(3) 146.0 4_565
C10 H10B O1 0.97 2.40 3.139(2) 132.5 .
C10 H10A O1 0.97 2.51 3.426(2) 158.1 3_666
C10 H10A O1 0.97 2.51 3.426(2) 158.1 3_666
C10 H10B O1 0.97 2.40 3.139(2) 132.5 .
C32 H32B O3 0.96 2.47 3.306(3) 146.0 4_565

_refine_diff_density_max         0.135
_refine_diff_density_min         -0.190
_refine_diff_density_rms         0.033

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_mo_d8v22107_0m
_database_code_depnum_ccdc_archive 'CCDC 2156724'
loop_
_audit_author_name
_audit_author_address
'Lu Cheng'
;ecnu
China
;
_audit_update_record             
;
2022-03-07 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 Cl O2'
_chemical_formula_weight         462.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

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                   10.4144(4)
_cell_length_b                   20.4948(8)
_cell_length_c                   11.3123(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.1890(10)
_cell_angle_gamma                90
_cell_volume                     2413.99(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      4.388
_cell_measurement_theta_max      54.787

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.185
_shelx_estimated_absorpt_T_min   0.032
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32059
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.682
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4709
_reflns_number_gt                3991
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0426P)²+0.7478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4709
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0973
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cl1 Cl 0.45724(4) 0.41506(2) 0.02980(4) 0.05192(15) Uani 1 1 d . . . . .
O1 O 0.00591(10) 0.68490(5) 0.35293(11) 0.0510(3) Uani 1 1 d . . . . .
O2 O 0.02892(11) 0.63826(6) 0.55092(10) 0.0504(3) Uani 1 1 d . . . . .
H2 H 0.0006 0.6616 0.4964 0.076 Uiso 1 1 calc R U . . .
C1 C 0.35407(13) 0.49290(7) 0.19492(12) 0.0334(3) Uani 1 1 d . . . . .
H1 H 0.4389 0.5062 0.2116 0.040 Uiso 1 1 calc R U . . .
C2 C 0.32942(14) 0.44767(7) 0.10726(12) 0.0359(3) Uani 1 1 d . . . . .
C3 C 0.20635(15) 0.42775(8) 0.07784(13) 0.0435(4) Uani 1 1 d . . . . .
H3 H 0.1915 0.3968 0.0178 0.052 Uiso 1 1 calc R U . . .
C4 C 0.10575(15) 0.45437(8) 0.13874(14) 0.0461(4) Uani 1 1 d . . . . .
H4 H 0.0211 0.4420 0.1190 0.055 Uiso 1 1 calc R U . . .
C5 C 0.12796(13) 0.49909(7) 0.22869(13) 0.0376(3) Uani 1 1 d . . . . .
H5 H 0.0581 0.5163 0.2698 0.045 Uiso 1 1 calc R U . . .
C6 C 0.25252(12) 0.51901(6) 0.25925(12) 0.0299(3) Uani 1 1 d . . . . .
C7 C 0.27647(12) 0.56619(6) 0.35674(12) 0.0289(3) Uani 1 1 d . . . . .
C8 C 0.39262(12) 0.57131(7) 0.41139(12) 0.0304(3) Uani 1 1 d . . . . .
H8 H 0.4560 0.5416 0.3878 0.036 Uiso 1 1 calc R U . . .
C9 C 0.42976(12) 0.61742(7) 0.50207(12) 0.0314(3) Uani 1 1 d . . . . .
H9 H 0.3696 0.6487 0.5258 0.038 Uiso 1 1 calc R U . . .
C10 C 0.54662(13) 0.61740(7) 0.55390(12) 0.0339(3) Uani 1 1 d . . . . .
H10 H 0.6029 0.5843 0.5302 0.041 Uiso 1 1 calc R U . . .
C11 C 0.59668(13) 0.66292(7) 0.64298(13) 0.0356(3) Uani 1 1 d . . . . .
C12 C 0.51832(16) 0.70004(8) 0.71478(16) 0.0521(4) Uani 1 1 d . . . . .
H12 H 0.4286 0.6963 0.7068 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5709(2) 0.74232(10) 0.79781(19) 0.0693(6) Uani 1 1 d . . . . .
H13 H 0.5168 0.7668 0.8464 0.083 Uiso 1 1 calc R U . . .
C14 C 0.7025(2) 0.74876(9) 0.80956(19) 0.0678(6) Uani 1 1 d . . . . .
H14 H 0.7380 0.7779 0.8654 0.081 Uiso 1 1 calc R U . . .
C15 C 0.78162(18) 0.71237(9) 0.73922(18) 0.0603(5) Uani 1 1 d . . . . .
H15 H 0.8712 0.7169 0.7465 0.072 Uiso 1 1 calc R U . . .
C16 C 0.72943(15) 0.66932(8) 0.65824(15) 0.0469(4) Uani 1 1 d . . . . .
H16 H 0.7842 0.6437 0.6123 0.056 Uiso 1 1 calc R U . . .
C17 C 0.16580(12) 0.60690(7) 0.39634(12) 0.0315(3) Uani 1 1 d . . . . .
C18 C 0.10329(13) 0.65232(7) 0.31899(14) 0.0373(3) Uani 1 1 d . . . . .
C19 C 0.14375(15) 0.66533(7) 0.19634(14) 0.0404(4) Uani 1 1 d . . . . .
C20 C 0.27144(17) 0.67468(8) 0.16833(15) 0.0493(4) Uani 1 1 d . . . . .
H20 H 0.3361 0.6696 0.2268 0.059 Uiso 1 1 calc R U . . .
C21 C 0.3039(2) 0.69160(9) 0.05400(17) 0.0640(5) Uani 1 1 d . . . . .
H21 H 0.3903 0.6989 0.0354 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2094(3) 0.69767(9) -0.03207(17) 0.0758(7) Uani 1 1 d . . . . .
H22 H 0.2316 0.7087 -0.1097 0.091 Uiso 1 1 calc R U . . .
C23 C 0.0823(3) 0.68771(10) -0.00522(19) 0.0760(7) Uani 1 1 d . . . . .
H23 H 0.0184 0.6912 -0.0648 0.091 Uiso 1 1 calc R U . . .
C24 C 0.04911(19) 0.67275(8) 0.10858(17) 0.0586(5) Uani 1 1 d . . . . .
H24 H -0.0378 0.6675 0.1272 0.070 Uiso 1 1 calc R U . . .
C25 C 0.11975(13) 0.60068(7) 0.51120(13) 0.0358(3) Uani 1 1 d . . . . .
C26 C 0.16675(13) 0.55170(7) 0.59782(12) 0.0363(3) Uani 1 1 d . . . . .
C27 C 0.20055(16) 0.57114(10) 0.71209(15) 0.0516(4) Uani 1 1 d . . . . .
H27 H 0.1938 0.6152 0.7339 0.062 Uiso 1 1 calc R U . . .
C28 C 0.24406(18) 0.52554(13) 0.79357(16) 0.0672(6) Uani 1 1 d . . . . .
H28 H 0.2691 0.5389 0.8701 0.081 Uiso 1 1 calc R U . . .
C29 C 0.25088(17) 0.46065(12) 0.76307(17) 0.0654(6) Uani 1 1 d . . . . .
H29 H 0.2810 0.4299 0.8187 0.079 Uiso 1 1 calc R U . . .
C30 C 0.21377(17) 0.44076(9) 0.65142(16) 0.0537(4) Uani 1 1 d . . . . .
H30 H 0.2162 0.3962 0.6316 0.064 Uiso 1 1 calc R U . . .
C31 C 0.17290(14) 0.48611(8) 0.56827(13) 0.0397(3) Uani 1 1 d . . . . .
H31 H 0.1492 0.4725 0.4915 0.048 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
Cl1 C2 1.7422(14) . ?
O1 C18 1.2798(17) . ?
O2 C25 1.3067(17) . ?
O2 H2 0.8300 . ?
C1 C2 1.378(2) . ?
C1 C6 1.4023(19) . ?
C1 H1 0.9400 . ?
C2 C3 1.379(2) . ?
C3 C4 1.378(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9400 . ?
C5 C6 1.3965(19) . ?
C5 H5 0.9400 . ?
C6 C7 1.4840(19) . ?
C7 C8 1.3510(19) . ?
C7 C17 1.4989(18) . ?
C8 C9 1.4416(19) . ?
C8 H8 0.9400 . ?
C9 C10 1.3399(19) . ?
C9 H9 0.9400 . ?
C10 C11 1.461(2) . ?
C10 H10 0.9400 . ?
C11 C12 1.390(2) . ?
C11 C16 1.396(2) . ?
C12 C13 1.382(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.381(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.376(2) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C17 C25 1.400(2) . ?
C17 C18 1.426(2) . ?
C18 C19 1.483(2) . ?
C19 C20 1.387(2) . ?
C19 C24 1.393(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.9400 . ?
C21 C22 1.375(3) . ?
C21 H21 0.9400 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.374(3) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C26 1.479(2) . ?
C26 C31 1.387(2) . ?
C26 C27 1.391(2) . ?
C27 C28 1.382(3) . ?
C27 H27 0.9400 . ?
C28 C29 1.376(3) . ?
C28 H28 0.9400 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9400 . ?
C30 C31 1.383(2) . ?
C30 H30 0.9400 . ?
C31 H31 0.9400 . ?

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
C25 O2 H2 109.5 . . ?
C2 C1 C6 119.94(13) . . ?
C2 C1 H1 120.0 . . ?
C6 C1 H1 120.0 . . ?
C1 C2 C3 122.09(13) . . ?
C1 C2 Cl1 119.16(11) . . ?
C3 C2 Cl1 118.75(11) . . ?
C4 C3 C2 118.32(14) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 120.79(14) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 121.02(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.82(12) . . ?
C5 C6 C7 121.02(12) . . ?
C1 C6 C7 121.16(12) . . ?
C8 C7 C6 121.72(12) . . ?
C8 C7 C17 120.44(12) . . ?
C6 C7 C17 117.80(11) . . ?
C7 C8 C9 126.94(12) . . ?
C7 C8 H8 116.5 . . ?
C9 C8 H8 116.5 . . ?
C10 C9 C8 122.62(13) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 127.54(13) . . ?
C9 C10 H10 116.2 . . ?
C11 C10 H10 116.2 . . ?
C12 C11 C16 117.93(14) . . ?
C12 C11 C10 123.16(13) . . ?
C16 C11 C10 118.91(14) . . ?
C13 C12 C11 120.74(17) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.24(19) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 119.83(17) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 119.96(17) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.28(17) . . ?
C15 C16 H16 119.4 . . ?
C11 C16 H16 119.4 . . ?
C25 C17 C18 117.92(12) . . ?
C25 C17 C7 120.46(12) . . ?
C18 C17 C7 121.62(12) . . ?
O1 C18 C17 120.74(14) . . ?
O1 C18 C19 115.43(13) . . ?
C17 C18 C19 123.83(13) . . ?
C20 C19 C24 119.33(17) . . ?
C20 C19 C18 122.09(14) . . ?
C24 C19 C18 118.43(15) . . ?
C19 C20 C21 120.06(18) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.43(19) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O2 C25 C17 121.99(14) . . ?
O2 C25 C26 113.84(13) . . ?
C17 C25 C26 124.17(12) . . ?
C31 C26 C27 119.31(15) . . ?
C31 C26 C25 120.96(13) . . ?
C27 C26 C25 119.68(15) . . ?
C28 C27 C26 119.94(18) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.28(18) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.13(18) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.13(19) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.17(15) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?

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
C6 C1 C2 C3 1.5(2) . . . . ?
C6 C1 C2 Cl1 -179.15(11) . . . . ?
C1 C2 C3 C4 0.0(2) . . . . ?
Cl1 C2 C3 C4 -179.29(13) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 -179.11(14) . . . . ?
C2 C1 C6 C5 -1.9(2) . . . . ?
C2 C1 C6 C7 178.00(13) . . . . ?
C5 C6 C7 C8 159.60(14) . . . . ?
C1 C6 C7 C8 -20.3(2) . . . . ?
C5 C6 C7 C17 -18.29(19) . . . . ?
C1 C6 C7 C17 161.80(12) . . . . ?
C6 C7 C8 C9 176.25(13) . . . . ?
C17 C7 C8 C9 -5.9(2) . . . . ?
C7 C8 C9 C10 177.82(14) . . . . ?
C8 C9 C10 C11 177.47(13) . . . . ?
C9 C10 C11 C12 21.7(2) . . . . ?
C9 C10 C11 C16 -158.96(15) . . . . ?
C16 C11 C12 C13 0.6(3) . . . . ?
C10 C11 C12 C13 179.91(17) . . . . ?
C11 C12 C13 C14 0.7(3) . . . . ?
C12 C13 C14 C15 -0.7(3) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C15 C16 C11 1.9(3) . . . . ?
C12 C11 C16 C15 -1.9(2) . . . . ?
C10 C11 C16 C15 178.73(15) . . . . ?
C8 C7 C17 C25 -61.58(18) . . . . ?
C6 C7 C17 C25 116.34(14) . . . . ?
C8 C7 C17 C18 119.15(15) . . . . ?
C6 C7 C17 C18 -62.93(17) . . . . ?
C25 C17 C18 O1 -1.9(2) . . . . ?
C7 C17 C18 O1 177.36(12) . . . . ?
C25 C17 C18 C19 178.28(13) . . . . ?
C7 C17 C18 C19 -2.4(2) . . . . ?
O1 C18 C19 C20 134.67(15) . . . . ?
C17 C18 C19 C20 -45.5(2) . . . . ?
O1 C18 C19 C24 -40.8(2) . . . . ?
C17 C18 C19 C24 138.99(15) . . . . ?
C24 C19 C20 C21 0.3(2) . . . . ?
C18 C19 C20 C21 -175.11(15) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C19 -2.2(3) . . . . ?
C20 C19 C24 C23 1.5(3) . . . . ?
C18 C19 C24 C23 177.12(16) . . . . ?
C18 C17 C25 O2 -5.1(2) . . . . ?
C7 C17 C25 O2 175.60(13) . . . . ?
C18 C17 C25 C26 174.31(13) . . . . ?
C7 C17 C25 C26 -5.0(2) . . . . ?
O2 C25 C26 C31 128.05(14) . . . . ?
C17 C25 C26 C31 -51.4(2) . . . . ?
O2 C25 C26 C27 -49.37(18) . . . . ?
C17 C25 C26 C27 131.18(15) . . . . ?
C31 C26 C27 C28 2.3(2) . . . . ?
C25 C26 C27 C28 179.74(14) . . . . ?
C26 C27 C28 C29 -1.7(3) . . . . ?
C27 C28 C29 C30 -0.3(3) . . . . ?
C28 C29 C30 C31 1.8(3) . . . . ?
C29 C30 C31 C26 -1.3(2) . . . . ?
C27 C26 C31 C30 -0.8(2) . . . . ?
C25 C26 C31 C30 -178.22(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O1 0.83 1.69 2.4424(17) 148.9 .

_refine_diff_density_max         0.204
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.031

_shelxl_version_number           2013-4

