# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2310912'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C15 H12 O2'
_chemical_formula_sum            'C15 H12 O2'
_chemical_formula_weight         224.25
_chemical_absolute_configuration unk
_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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   8.0868(12)
_cell_length_b                   6.9699(10)
_cell_length_c                   10.0387(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.595(2)
_cell_angle_gamma                90.00
_cell_volume                     565.79(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.52
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6923
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0709 before and 0.0293 after correction.
The Ratio of minimum to maximum transmission is 0.9285.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             236
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3431
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.22
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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                   'fine-focus sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                1609
_reflns_number_total             1769
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.6(18)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1001P)²+0.0876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1448
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C006(H006), C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00E(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00C), C00C(H00D), C00D(H00E), C00F(H00H), C00G(H00I), C00H(H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.6929(2) 0.6326(3) 0.57040(16) 0.0358(4) Uani 1 1 d . . .
O002 O 0.8534(3) 0.0587(4) 0.3606(2) 0.0563(6) Uani 1 1 d . . .
C003 C 0.6334(3) 0.6762(4) 0.7996(2) 0.0329(5) Uani 1 1 d . . .
C004 C 0.7574(3) 0.5044(4) 0.4867(2) 0.0324(6) Uani 1 1 d . . .
C005 C 0.7602(3) 0.5906(4) 0.8750(2) 0.0330(5) Uani 1 1 d . . .
C006 C 0.5947(3) 0.5530(4) 0.6814(2) 0.0320(5) Uani 1 1 d . . .
H006 H 0.4761 0.5538 0.6602 0.038 Uiso 1 1 calc R . .
C007 C 0.7535(3) 0.3128(4) 0.4983(2) 0.0333(6) Uani 1 1 d . . .
C008 C 0.8058(3) 0.3994(4) 0.8156(2) 0.0354(6) Uani 1 1 d . . .
H00A H 0.8215 0.3028 0.8841 0.042 Uiso 1 1 calc R . .
H00B H 0.9055 0.4087 0.7630 0.042 Uiso 1 1 calc R . .
C009 C 0.6528(3) 0.3538(4) 0.7267(2) 0.0311(5) Uani 1 1 d . . .
H009 H 0.5672 0.3013 0.7848 0.037 Uiso 1 1 calc R . .
C00A C 0.5653(3) 0.8499(5) 0.8364(3) 0.0414(6) Uani 1 1 d . . .
H00C H 0.4812 0.9059 0.7859 0.050 Uiso 1 1 calc R . .
C00B C 0.8372(3) 0.2294(4) 0.3860(3) 0.0373(6) Uani 1 1 d . . .
C00C C 0.8208(4) 0.6818(5) 0.9882(2) 0.0438(7) Uani 1 1 d . . .
H00D H 0.9060 0.6274 1.0383 0.053 Uiso 1 1 calc R . .
C00D C 0.8423(3) 0.5769(5) 0.3657(3) 0.0412(6) Uani 1 1 d . . .
H00E H 0.8558 0.7031 0.3376 0.049 Uiso 1 1 calc R . .
C00E C 0.6788(3) 0.2100(4) 0.6139(2) 0.0360(6) Uani 1 1 d . . .
H00F H 0.7517 0.1078 0.6437 0.043 Uiso 1 1 calc R . .
H00G H 0.5738 0.1536 0.5875 0.043 Uiso 1 1 calc R . .
C00F C 0.7514(4) 0.8566(5) 1.0256(3) 0.0525(8) Uani 1 1 d . . .
H00H H 0.7908 0.9181 1.1018 0.063 Uiso 1 1 calc R . .
C00G C 0.6265(4) 0.9398(5) 0.9526(3) 0.0514(8) Uani 1 1 d . . .
H00I H 0.5820 1.0562 0.9798 0.062 Uiso 1 1 calc R . .
C00H C 0.9020(4) 0.3911(5) 0.2989(3) 0.0481(7) Uani 1 1 d . . .
H00J H 0.9643 0.3799 0.2219 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C004 1.336(3) . ?
O001 C006 1.483(3) . ?
O002 C00B 1.224(4) . ?
C003 C005 1.402(3) . ?
C003 C006 1.495(4) . ?
C003 C00A 1.382(4) . ?
C004 C007 1.340(4) . ?
C004 C00D 1.490(3) . ?
C005 C008 1.508(4) . ?
C005 C00C 1.387(4) . ?
C006 H006 0.9800 . ?
C006 C009 1.533(4) . ?
C007 C00B 1.443(4) . ?
C007 C00E 1.497(3) . ?
C008 H00A 0.9700 . ?
C008 H00B 0.9700 . ?
C008 C009 1.551(3) . ?
C009 H009 0.9800 . ?
C009 C00E 1.529(4) . ?
C00A H00C 0.9300 . ?
C00A C00G 1.409(4) . ?
C00B C00H 1.523(4) . ?
C00C H00D 0.9300 . ?
C00C C00F 1.394(5) . ?
C00D H00E 0.9300 . ?
C00D C00H 1.539(5) . ?
C00E H00F 0.9700 . ?
C00E H00G 0.9700 . ?
C00F H00H 0.9300 . ?
C00F C00G 1.371(5) . ?
C00G H00I 0.9300 . ?
C00H H00J 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
C004 O001 C006 116.0(2) . . ?
C005 C003 C006 109.3(2) . . ?
C00A C003 C005 121.3(2) . . ?
C00A C003 C006 129.4(2) . . ?
O001 C004 C007 127.0(2) . . ?
O001 C004 C00D 118.1(3) . . ?
C007 C004 C00D 114.9(2) . . ?
C003 C005 C008 110.1(2) . . ?
C00C C005 C003 119.8(3) . . ?
C00C C005 C008 130.1(2) . . ?
O001 C006 C003 105.8(2) . . ?
O001 C006 H006 111.4 . . ?
O001 C006 C009 113.38(19) . . ?
C003 C006 H006 111.4 . . ?
C003 C006 C009 102.94(18) . . ?
C009 C006 H006 111.4 . . ?
C004 C007 C00B 108.8(2) . . ?
C004 C007 C00E 123.6(2) . . ?
C00B C007 C00E 127.5(3) . . ?
C005 C008 H00A 111.3 . . ?
C005 C008 H00B 111.3 . . ?
C005 C008 C009 102.19(19) . . ?
H00A C008 H00B 109.2 . . ?
C009 C008 H00A 111.3 . . ?
C009 C008 H00B 111.3 . . ?
C006 C009 C008 103.0(2) . . ?
C006 C009 H009 107.4 . . ?
C008 C009 H009 107.4 . . ?
C00E C009 C006 114.73(19) . . ?
C00E C009 C008 116.4(2) . . ?
C00E C009 H009 107.4 . . ?
C003 C00A H00C 120.9 . . ?
C003 C00A C00G 118.3(3) . . ?
C00G C00A H00C 120.9 . . ?
O002 C00B C007 127.3(3) . . ?
O002 C00B C00H 124.2(3) . . ?
C007 C00B C00H 108.5(2) . . ?
C005 C00C H00D 120.6 . . ?
C005 C00C C00F 118.8(3) . . ?
C00F C00C H00D 120.6 . . ?
C004 C00D H00E 128.7 . . ?
C004 C00D C00H 102.7(3) . . ?
C00H C00D H00E 128.7 . . ?
C007 C00E C009 108.7(2) . . ?
C007 C00E H00F 110.0 . . ?
C007 C00E H00G 110.0 . . ?
C009 C00E H00F 110.0 . . ?
C009 C00E H00G 110.0 . . ?
H00F C00E H00G 108.3 . . ?
C00C C00F H00H 119.3 . . ?
C00G C00F C00C 121.4(3) . . ?
C00G C00F H00H 119.3 . . ?
C00A C00G H00I 119.8 . . ?
C00F C00G C00A 120.4(3) . . ?
C00F C00G H00I 119.8 . . ?
C00B C00H C00D 105.1(2) . . ?
C00B C00H H00J 127.4 . . ?
C00D C00H H00J 127.4 . . ?

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 C004 C007 C00B 179.8(2) . . . . ?
O001 C004 C007 C00E -2.5(4) . . . . ?
O001 C004 C00D C00H 178.6(2) . . . . ?
O001 C006 C009 C008 79.4(2) . . . . ?
O001 C006 C009 C00E -48.1(3) . . . . ?
O002 C00B C00H C00D 176.3(3) . . . . ?
C003 C005 C008 C009 -18.4(3) . . . . ?
C003 C005 C00C C00F 1.0(4) . . . . ?
C003 C006 C009 C008 -34.4(2) . . . . ?
C003 C006 C009 C00E -161.9(2) . . . . ?
C003 C00A C00G C00F 0.5(4) . . . . ?
C004 O001 C006 C003 142.2(2) . . . . ?
C004 O001 C006 C009 30.1(3) . . . . ?
C004 C007 C00B O002 -177.4(3) . . . . ?
C004 C007 C00B C00H 1.5(3) . . . . ?
C004 C007 C00E C009 -14.7(4) . . . . ?
C004 C00D C00H C00B 2.7(3) . . . . ?
C005 C003 C006 O001 -95.1(2) . . . . ?
C005 C003 C006 C009 24.1(2) . . . . ?
C005 C003 C00A C00G 0.0(4) . . . . ?
C005 C008 C009 C006 32.1(2) . . . . ?
C005 C008 C009 C00E 158.6(2) . . . . ?
C005 C00C C00F C00G -0.5(4) . . . . ?
C006 O001 C004 C007 -5.5(4) . . . . ?
C006 O001 C004 C00D 173.8(2) . . . . ?
C006 C003 C005 C008 -3.4(3) . . . . ?
C006 C003 C005 C00C 178.2(2) . . . . ?
C006 C003 C00A C00G -178.8(3) . . . . ?
C006 C009 C00E C007 38.6(3) . . . . ?
C007 C004 C00D C00H -2.1(3) . . . . ?
C007 C00B C00H C00D -2.7(3) . . . . ?
C008 C005 C00C C00F -177.0(3) . . . . ?
C008 C009 C00E C007 -81.8(3) . . . . ?
C00A C003 C005 C008 177.6(2) . . . . ?
C00A C003 C005 C00C -0.8(4) . . . . ?
C00A C003 C006 O001 83.8(3) . . . . ?
C00A C003 C006 C009 -157.0(2) . . . . ?
C00B C007 C00E C009 162.7(2) . . . . ?
C00C C005 C008 C009 159.7(3) . . . . ?
C00C C00F C00G C00A -0.3(5) . . . . ?
C00D C004 C007 C00B 0.4(3) . . . . ?
C00D C004 C007 C00E 178.2(2) . . . . ?
C00E C007 C00B O002 4.9(4) . . . . ?
C00E C007 C00B C00H -176.2(2) . . . . ?


_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_9
_database_code_depnum_ccdc_archive 'CCDC 2310913'
loop_
_audit_author_name
_audit_author_address
'Qiang Zhao'
;Nanyang Normal University
China
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H16 O2'
_chemical_formula_sum            'C22 H16 O2'
_chemical_formula_weight         312.35
_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                   15.586(5)
_cell_length_b                   21.146(6)
_cell_length_c                   9.659(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.830(6)
_cell_angle_gamma                90
_cell_volume                     3183.1(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      24.23
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5379
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1063 before and 0.0474 after correction.
The Ratio of minimum to maximum transmission is 0.7214.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_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  0.0799
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            18502
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.307
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3534
_reflns_number_total             7082
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7082
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2007
_refine_ls_R_factor_gt           0.1203
_refine_ls_restrained_S_all      1.055
_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)+(0.1415P)²+10.6552P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3299
_refine_ls_wR_factor_ref         0.3739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00O(H00C,H00D), C00G(H00E,H00F), C00I(H00G,H00I)
2.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C014(H014), C015(H015), C017(H017), C018(H018),
 C00H(H00H), C00P(H00P), C00Q(H00Q), C00V(H00V), C00X(H00X), C011(H011),
 C013(H013), C016(H016), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.5361(2) 0.41311(18) 0.4366(4) 0.0425(10) Uani 1 1 d . . . . .
O004 O 0.6658(3) 0.3103(3) 0.0619(5) 0.0685(14) Uani 1 1 d . . . . .
C008 C 0.5875(4) 0.3447(3) 0.2595(6) 0.0413(13) Uani 1 1 d . . . . .
C00A C 0.4633(4) 0.3765(3) 0.6339(6) 0.0384(13) Uani 1 1 d . . . . .
C00C C 0.3907(3) 0.3777(3) 0.3947(6) 0.0381(13) Uani 1 1 d . . . . .
C00D C 0.4736(3) 0.3660(3) 0.4793(6) 0.0380(13) Uani 1 1 d . . . . .
C00F C 0.5101(4) 0.3003(3) 0.4519(6) 0.0413(14) Uani 1 1 d . . . . .
H00A H 0.468115 0.268785 0.478296 0.050 Uiso 1 1 calc R U . . .
H00B H 0.560847 0.294142 0.509615 0.050 Uiso 1 1 calc R U . . .
C00J C 0.3164(4) 0.3400(3) 0.4137(7) 0.0449(14) Uani 1 1 d . . . . .
C00K C 0.5860(3) 0.3991(3) 0.3293(6) 0.0441(14) Uani 1 1 d . . . . .
C00L C 0.6483(4) 0.3501(3) 0.1502(7) 0.0509(16) Uani 1 1 d . . . . .
C00O C 0.5338(4) 0.2897(3) 0.3004(7) 0.0473(15) Uani 1 1 d . . . . .
H00C H 0.565659 0.250569 0.290530 0.057 Uiso 1 1 calc R U . . .
H00D H 0.482460 0.287335 0.242575 0.057 Uiso 1 1 calc R U . . .
C00R C 0.4043(4) 0.3426(3) 0.7112(6) 0.0456(15) Uani 1 1 d . . . . .
C00S C 0.3888(4) 0.4208(3) 0.2874(6) 0.0497(16) Uani 1 1 d . . . . .
H00S H 0.435282 0.447784 0.275930 0.060 Uiso 1 1 calc R U . . .
C00T C 0.6473(4) 0.4481(3) 0.2806(7) 0.0515(16) Uani 1 1 d . . . . .
H00T H 0.658052 0.488168 0.316601 0.062 Uiso 1 1 calc R U . . .
C00U C 0.4053(4) 0.3503(3) 0.8571(7) 0.0563(18) Uani 1 1 d . . . . .
H00U H 0.366887 0.327572 0.910553 0.068 Uiso 1 1 calc R U . . .
C00W C 0.3052(4) 0.2962(3) 0.5317(8) 0.0539(17) Uani 1 1 d . . . . .
H00W H 0.267555 0.262748 0.516248 0.065 Uiso 1 1 calc R U . . .
C00Y C 0.3409(4) 0.2984(3) 0.6543(8) 0.0537(17) Uani 1 1 d . . . . .
H00Y H 0.323449 0.267004 0.715075 0.064 Uiso 1 1 calc R U . . .
C00Z C 0.5191(4) 0.4185(3) 0.7030(7) 0.0524(16) Uani 1 1 d . . . . .
H00Z H 0.557357 0.442512 0.652038 0.063 Uiso 1 1 calc R U . . .
C010 C 0.2488(4) 0.3444(4) 0.3194(8) 0.0589(18) Uani 1 1 d . . . . .
H010 H 0.201467 0.318176 0.329847 0.071 Uiso 1 1 calc R U . . .
C012 C 0.5180(5) 0.4247(4) 0.8445(7) 0.0604(19) Uani 1 1 d . . . . .
H012 H 0.555894 0.452302 0.888643 0.073 Uiso 1 1 calc R U . . .
C014 C 0.4619(5) 0.3908(4) 0.9198(7) 0.064(2) Uani 1 1 d . . . . .
H014 H 0.461953 0.395005 1.015629 0.076 Uiso 1 1 calc R U . . .
C015 C 0.6875(4) 0.4162(3) 0.1581(8) 0.0591(18) Uani 1 1 d . . . . .
H015 H 0.728072 0.433289 0.099184 0.071 Uiso 1 1 calc R U . . .
C017 C 0.3192(4) 0.4251(4) 0.1962(8) 0.064(2) Uani 1 1 d . . . . .
H017 H 0.320135 0.454473 0.124641 0.077 Uiso 1 1 calc R U . . .
C018 C 0.2498(5) 0.3866(4) 0.2104(8) 0.068(2) Uani 1 1 d . . . . .
H018 H 0.203924 0.388774 0.147887 0.081 Uiso 1 1 calc R U . . .
O002 O -0.0421(2) 0.58765(18) 0.5090(4) 0.0403(9) Uani 1 1 d . . . . .
O003 O -0.1655(3) 0.6839(3) 0.1151(5) 0.0687(14) Uani 1 1 d . . . . .
C005 C -0.0896(3) 0.5999(3) 0.3949(6) 0.0377(13) Uani 1 1 d . . . . .
C006 C 0.0363(4) 0.6255(3) 0.7029(6) 0.0387(13) Uani 1 1 d . . . . .
C007 C 0.0988(4) 0.6608(3) 0.7768(6) 0.0440(14) Uani 1 1 d . . . . .
C009 C 0.0241(3) 0.6340(3) 0.5449(6) 0.0360(12) Uani 1 1 d . . . . .
C00B C 0.1044(4) 0.6178(3) 0.4667(6) 0.0388(13) Uani 1 1 d . . . . .
C00E C -0.0883(3) 0.6527(3) 0.3176(6) 0.0401(13) Uani 1 1 d . . . . .
C00G C -0.0342(4) 0.7076(3) 0.3577(6) 0.0436(14) Uani 1 1 d . . . . .
H00E H -0.065562 0.746702 0.342543 0.052 Uiso 1 1 calc R U . . .
H00F H 0.017213 0.708647 0.302346 0.052 Uiso 1 1 calc R U . . .
C00H C -0.0165(4) 0.5857(3) 0.7757(6) 0.0466(15) Uani 1 1 d . . . . .
H00H H -0.057183 0.561901 0.727359 0.056 Uiso 1 1 calc R U . . .
C00I C -0.0101(4) 0.7006(3) 0.5120(6) 0.0405(13) Uani 1 1 d . . . . .
H00G H 0.033380 0.731624 0.536547 0.049 Uiso 1 1 calc R U . . .
H00I H -0.060220 0.708870 0.567564 0.049 Uiso 1 1 calc R U . . .
C00M C -0.1489(4) 0.6454(3) 0.2062(6) 0.0458(15) Uani 1 1 d . . . . .
C00N C 0.1795(4) 0.6545(3) 0.4811(7) 0.0461(15) Uani 1 1 d . . . . .
C00P C 0.1947(4) 0.7018(3) 0.5893(7) 0.0482(15) Uani 1 1 d . . . . .
H00P H 0.232998 0.733944 0.568023 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.1040(4) 0.5691(3) 0.3702(7) 0.0492(15) Uani 1 1 d . . . . .
H00Q H 0.055810 0.543384 0.362262 0.059 Uiso 1 1 calc R U . . .
C00V C -0.1514(4) 0.5499(3) 0.3467(7) 0.0545(17) Uani 1 1 d . . . . .
H00V H -0.164011 0.510959 0.386456 0.065 Uiso 1 1 calc R U . . .
C00X C 0.1608(4) 0.7044(3) 0.7129(7) 0.0524(17) Uani 1 1 d . . . . .
H00X H 0.178196 0.738342 0.767632 0.063 Uiso 1 1 calc R U . . .
C011 C 0.1033(5) 0.6549(4) 0.9201(7) 0.0603(19) Uani 1 1 d . . . . .
H011 H 0.143749 0.678409 0.969681 0.072 Uiso 1 1 calc R U . . .
C013 C -0.1883(4) 0.5800(3) 0.2142(7) 0.0560(17) Uani 1 1 d . . . . .
H013 H -0.227013 0.561924 0.151599 0.067 Uiso 1 1 calc R U . . .
C016 C 0.2466(4) 0.6429(4) 0.3882(8) 0.063(2) Uani 1 1 d . . . . .
H016 H 0.294714 0.668833 0.391083 0.075 Uiso 1 1 calc R U . . .
C019 C 0.1723(5) 0.5578(4) 0.2865(8) 0.068(2) Uani 1 1 d . . . . .
H019 H 0.170126 0.524432 0.223782 0.081 Uiso 1 1 calc R U . . .
C01A C -0.0111(5) 0.5799(4) 0.9170(8) 0.067(2) Uani 1 1 d . . . . .
H01A H -0.047483 0.552586 0.963620 0.080 Uiso 1 1 calc R U . . .
C01B C 0.2431(5) 0.5948(4) 0.2942(8) 0.072(2) Uani 1 1 d . . . . .
H01B H 0.289059 0.587536 0.235896 0.086 Uiso 1 1 calc R U . . .
C01C C 0.0497(6) 0.6155(4) 0.9895(7) 0.071(2) Uani 1 1 d . . . . .
H01C H 0.053697 0.612458 1.085389 0.085 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 C00D 1.458(6) . ?
O001 C00K 1.338(7) . ?
O004 C00L 1.231(8) . ?
C008 C00K 1.332(8) . ?
C008 C00L 1.433(8) . ?
C008 C00O 1.491(8) . ?
C00A C00D 1.520(8) . ?
C00A C00R 1.391(8) . ?
C00A C00Z 1.405(9) . ?
C00C C00D 1.539(8) . ?
C00C C00J 1.419(8) . ?
C00C C00S 1.380(8) . ?
C00D C00F 1.527(8) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00O 1.531(8) . ?
C00J C00W 1.480(10) . ?
C00J C010 1.386(9) . ?
C00K C00T 1.491(8) . ?
C00L C015 1.527(10) . ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00R C00U 1.419(9) . ?
C00R C00Y 1.461(9) . ?
C00S H00S 0.9300 . ?
C00S C017 1.390(9) . ?
C00T H00T 0.9300 . ?
C00T C015 1.506(9) . ?
C00U H00U 0.9300 . ?
C00U C014 1.365(10) . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.302(10) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C00Z C012 1.374(9) . ?
C010 H010 0.9300 . ?
C010 C018 1.381(11) . ?
C012 H012 0.9300 . ?
C012 C014 1.351(10) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C017 C018 1.362(11) . ?
C018 H018 0.9300 . ?
O002 C005 1.345(6) . ?
O002 C009 1.460(6) . ?
O003 C00M 1.224(7) . ?
C005 C00E 1.343(8) . ?
C005 C00V 1.500(8) . ?
C006 C007 1.413(8) . ?
C006 C009 1.546(8) . ?
C006 C00H 1.377(8) . ?
C007 C00X 1.477(9) . ?
C007 C011 1.390(9) . ?
C009 C00B 1.510(8) . ?
C009 C00I 1.538(8) . ?
C00B C00N 1.410(8) . ?
C00B C00Q 1.389(8) . ?
C00E C00G 1.483(8) . ?
C00E C00M 1.430(8) . ?
C00G H00E 0.9700 . ?
C00G H00F 0.9700 . ?
C00G C00I 1.539(8) . ?
C00H H00H 0.9300 . ?
C00H C01A 1.372(10) . ?
C00I H00G 0.9700 . ?
C00I H00I 0.9700 . ?
C00M C013 1.516(9) . ?
C00N C00P 1.464(9) . ?
C00N C016 1.409(9) . ?
C00P H00P 0.9300 . ?
C00P C00X 1.313(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C019 1.367(9) . ?
C00V H00V 0.9300 . ?
C00V C013 1.534(9) . ?
C00X H00X 0.9300 . ?
C011 H011 0.9300 . ?
C011 C01C 1.363(12) . ?
C013 H013 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01B 1.363(11) . ?
C019 H019 0.9300 . ?
C019 C01B 1.355(11) . ?
C01A H01A 0.9300 . ?
C01A C01C 1.391(12) . ?
C01B H01B 0.9300 . ?
C01C H01C 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
C00K O001 C00D 117.8(4) . . ?
C00K C008 C00L 108.8(5) . . ?
C00K C008 C00O 121.7(5) . . ?
C00L C008 C00O 129.5(6) . . ?
C00R C00A C00D 122.2(5) . . ?
C00R C00A C00Z 118.6(6) . . ?
C00Z C00A C00D 119.0(5) . . ?
C00J C00C C00D 121.4(5) . . ?
C00S C00C C00D 120.9(5) . . ?
C00S C00C C00J 117.4(5) . . ?
O001 C00D C00A 105.0(4) . . ?
O001 C00D C00C 107.4(4) . . ?
O001 C00D C00F 108.7(4) . . ?
C00A C00D C00C 113.5(4) . . ?
C00A C00D C00F 110.4(5) . . ?
C00F C00D C00C 111.5(5) . . ?
C00D C00F H00A 108.9 . . ?
C00D C00F H00B 108.9 . . ?
C00D C00F C00O 113.3(5) . . ?
H00A C00F H00B 107.7 . . ?
C00O C00F H00A 108.9 . . ?
C00O C00F H00B 108.9 . . ?
C00C C00J C00W 123.9(5) . . ?
C010 C00J C00C 119.4(6) . . ?
C010 C00J C00W 116.8(6) . . ?
O001 C00K C00T 118.2(5) . . ?
C008 C00K O001 126.8(5) . . ?
C008 C00K C00T 115.1(5) . . ?
O004 C00L C008 127.7(7) . . ?
O004 C00L C015 124.6(6) . . ?
C008 C00L C015 107.7(5) . . ?
C008 C00O C00F 106.5(5) . . ?
C008 C00O H00C 110.4 . . ?
C008 C00O H00D 110.4 . . ?
C00F C00O H00C 110.4 . . ?
C00F C00O H00D 110.4 . . ?
H00C C00O H00D 108.6 . . ?
C00A C00R C00U 118.5(6) . . ?
C00A C00R C00Y 125.1(6) . . ?
C00U C00R C00Y 116.3(6) . . ?
C00C C00S H00S 119.1 . . ?
C00C C00S C017 121.8(6) . . ?
C017 C00S H00S 119.1 . . ?
C00K C00T H00T 128.9 . . ?
C00K C00T C015 102.2(5) . . ?
C015 C00T H00T 128.9 . . ?
C00R C00U H00U 119.7 . . ?
C014 C00U C00R 120.7(6) . . ?
C014 C00U H00U 119.7 . . ?
C00J C00W H00W 115.7 . . ?
C00Y C00W C00J 128.6(6) . . ?
C00Y C00W H00W 115.7 . . ?
C00R C00Y H00Y 115.0 . . ?
C00W C00Y C00R 130.0(6) . . ?
C00W C00Y H00Y 115.0 . . ?
C00A C00Z H00Z 119.4 . . ?
C012 C00Z C00A 121.1(7) . . ?
C012 C00Z H00Z 119.4 . . ?
C00J C010 H010 119.1 . . ?
C018 C010 C00J 121.9(7) . . ?
C018 C010 H010 119.1 . . ?
C00Z C012 H012 119.9 . . ?
C014 C012 C00Z 120.2(7) . . ?
C014 C012 H012 119.9 . . ?
C00U C014 H014 119.6 . . ?
C012 C014 C00U 120.9(6) . . ?
C012 C014 H014 119.6 . . ?
C00L C015 H015 126.9 . . ?
C00T C015 C00L 106.2(5) . . ?
C00T C015 H015 126.9 . . ?
C00S C017 H017 119.6 . . ?
C018 C017 C00S 120.7(7) . . ?
C018 C017 H017 119.6 . . ?
C010 C018 H018 120.7 . . ?
C017 C018 C010 118.7(7) . . ?
C017 C018 H018 120.7 . . ?
C005 O002 C009 116.4(4) . . ?
O002 C005 C00V 117.6(5) . . ?
C00E C005 O002 127.0(5) . . ?
C00E C005 C00V 115.4(5) . . ?
C007 C006 C009 120.8(5) . . ?
C00H C006 C007 118.5(5) . . ?
C00H C006 C009 120.6(5) . . ?
C006 C007 C00X 124.7(5) . . ?
C011 C007 C006 118.7(6) . . ?
C011 C007 C00X 116.7(6) . . ?
O002 C009 C006 103.5(4) . . ?
O002 C009 C00B 108.5(4) . . ?
O002 C009 C00I 108.9(4) . . ?
C00B C009 C006 112.1(4) . . ?
C00B C009 C00I 113.0(5) . . ?
C00I C009 C006 110.3(4) . . ?
C00N C00B C009 121.3(5) . . ?
C00Q C00B C009 120.5(5) . . ?
C00Q C00B C00N 118.0(6) . . ?
C005 C00E C00G 121.3(5) . . ?
C005 C00E C00M 108.2(5) . . ?
C00M C00E C00G 130.4(5) . . ?
C00E C00G H00E 110.1 . . ?
C00E C00G H00F 110.1 . . ?
C00E C00G C00I 107.9(5) . . ?
H00E C00G H00F 108.4 . . ?
C00I C00G H00E 110.1 . . ?
C00I C00G H00F 110.1 . . ?
C006 C00H H00H 118.9 . . ?
C01A C00H C006 122.3(7) . . ?
C01A C00H H00H 118.9 . . ?
C009 C00I C00G 111.5(5) . . ?
C009 C00I H00G 109.3 . . ?
C009 C00I H00I 109.3 . . ?
C00G C00I H00G 109.3 . . ?
C00G C00I H00I 109.3 . . ?
H00G C00I H00I 108.0 . . ?
O003 C00M C00E 126.9(6) . . ?
O003 C00M C013 124.2(6) . . ?
C00E C00M C013 108.9(5) . . ?
C00B C00N C00P 124.9(6) . . ?
C016 C00N C00B 117.6(6) . . ?
C016 C00N C00P 117.4(6) . . ?
C00N C00P H00P 116.0 . . ?
C00X C00P C00N 127.9(6) . . ?
C00X C00P H00P 116.0 . . ?
C00B C00Q H00Q 119.0 . . ?
C019 C00Q C00B 122.1(6) . . ?
C019 C00Q H00Q 119.0 . . ?
C005 C00V H00V 129.3 . . ?
C005 C00V C013 101.3(5) . . ?
C013 C00V H00V 129.3 . . ?
C007 C00X H00X 115.5 . . ?
C00P C00X C007 128.9(6) . . ?
C00P C00X H00X 115.5 . . ?
C007 C011 H011 119.3 . . ?
C01C C011 C007 121.5(7) . . ?
C01C C011 H011 119.3 . . ?
C00M C013 C00V 105.9(5) . . ?
C00M C013 H013 127.0 . . ?
C00V C013 H013 127.0 . . ?
C00N C016 H016 118.9 . . ?
C01B C016 C00N 122.1(7) . . ?
C01B C016 H016 118.9 . . ?
C00Q C019 H019 119.8 . . ?
C01B C019 C00Q 120.5(7) . . ?
C01B C019 H019 119.8 . . ?
C00H C01A H01A 120.5 . . ?
C00H C01A C01C 118.9(7) . . ?
C01C C01A H01A 120.5 . . ?
C016 C01B H01B 120.3 . . ?
C019 C01B C016 119.4(7) . . ?
C019 C01B H01B 120.3 . . ?
C011 C01C C01A 120.1(7) . . ?
C011 C01C H01C 119.9 . . ?
C01A C01C H01C 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
O001 C00D C00F C00O -57.4(6) . . . . ?
O001 C00K C00T C015 -177.7(5) . . . . ?
O004 C00L C015 C00T 179.7(6) . . . . ?
C008 C00K C00T C015 2.7(7) . . . . ?
C008 C00L C015 C00T 1.3(7) . . . . ?
C00A C00D C00F C00O -172.1(5) . . . . ?
C00A C00R C00U C014 1.0(9) . . . . ?
C00A C00R C00Y C00W -26.2(11) . . . . ?
C00A C00Z C012 C014 -0.9(10) . . . . ?
C00C C00D C00F C00O 60.8(6) . . . . ?
C00C C00J C00W C00Y 25.0(10) . . . . ?
C00C C00J C010 C018 -3.0(10) . . . . ?
C00C C00S C017 C018 0.4(11) . . . . ?
C00D O001 C00K C008 -3.2(8) . . . . ?
C00D O001 C00K C00T 177.2(5) . . . . ?
C00D C00A C00R C00U 173.2(5) . . . . ?
C00D C00A C00R C00Y -5.9(9) . . . . ?
C00D C00A C00Z C012 -173.4(6) . . . . ?
C00D C00C C00J C00W 12.9(9) . . . . ?
C00D C00C C00J C010 -168.5(5) . . . . ?
C00D C00C C00S C017 169.7(6) . . . . ?
C00D C00F C00O C008 50.2(6) . . . . ?
C00J C00C C00D O001 -179.0(5) . . . . ?
C00J C00C C00D C00A -63.4(7) . . . . ?
C00J C00C C00D C00F 62.0(7) . . . . ?
C00J C00C C00S C017 -3.6(9) . . . . ?
C00J C00W C00Y C00R -2.3(12) . . . . ?
C00J C010 C018 C017 -0.3(11) . . . . ?
C00K O001 C00D C00A 150.5(5) . . . . ?
C00K O001 C00D C00C -88.4(5) . . . . ?
C00K O001 C00D C00F 32.3(6) . . . . ?
C00K C008 C00L O004 -178.0(6) . . . . ?
C00K C008 C00L C015 0.3(7) . . . . ?
C00K C008 C00O C00F -20.5(8) . . . . ?
C00K C00T C015 C00L -2.2(7) . . . . ?
C00L C008 C00K O001 178.5(5) . . . . ?
C00L C008 C00K C00T -2.0(7) . . . . ?
C00L C008 C00O C00F 157.6(6) . . . . ?
C00O C008 C00K O001 -3.2(9) . . . . ?
C00O C008 C00K C00T 176.4(5) . . . . ?
C00O C008 C00L O004 3.8(11) . . . . ?
C00O C008 C00L C015 -177.9(6) . . . . ?
C00R C00A C00D O001 176.0(5) . . . . ?
C00R C00A C00D C00C 58.9(7) . . . . ?
C00R C00A C00D C00F -67.1(7) . . . . ?
C00R C00A C00Z C012 2.3(9) . . . . ?
C00R C00U C014 C012 0.4(11) . . . . ?
C00S C00C C00D O001 7.9(7) . . . . ?
C00S C00C C00D C00A 123.5(6) . . . . ?
C00S C00C C00D C00F -111.1(6) . . . . ?
C00S C00C C00J C00W -173.8(6) . . . . ?
C00S C00C C00J C010 4.9(8) . . . . ?
C00S C017 C018 C010 1.6(11) . . . . ?
C00U C00R C00Y C00W 154.6(7) . . . . ?
C00W C00J C010 C018 175.7(6) . . . . ?
C00Y C00R C00U C014 -179.7(6) . . . . ?
C00Z C00A C00D O001 -8.5(7) . . . . ?
C00Z C00A C00D C00C -125.5(6) . . . . ?
C00Z C00A C00D C00F 108.5(6) . . . . ?
C00Z C00A C00R C00U -2.3(8) . . . . ?
C00Z C00A C00R C00Y 178.5(6) . . . . ?
C00Z C012 C014 C00U -0.5(11) . . . . ?
C010 C00J C00W C00Y -153.7(7) . . . . ?
O002 C005 C00E C00G -3.6(9) . . . . ?
O002 C005 C00E C00M 179.9(5) . . . . ?
O002 C005 C00V C013 -177.4(5) . . . . ?
O002 C009 C00B C00N -179.8(5) . . . . ?
O002 C009 C00B C00Q 5.2(7) . . . . ?
O002 C009 C00I C00G -59.6(6) . . . . ?
O003 C00M C013 C00V -178.0(6) . . . . ?
C005 O002 C009 C006 154.6(4) . . . . ?
C005 O002 C009 C00B -86.1(5) . . . . ?
C005 O002 C009 C00I 37.3(6) . . . . ?
C005 C00E C00G C00I -18.3(8) . . . . ?
C005 C00E C00M O003 179.7(6) . . . . ?
C005 C00E C00M C013 -2.5(7) . . . . ?
C005 C00V C013 C00M -3.9(7) . . . . ?
C006 C007 C00X C00P -29.8(10) . . . . ?
C006 C007 C011 C01C 0.8(10) . . . . ?
C006 C009 C00B C00N -66.2(7) . . . . ?
C006 C009 C00B C00Q 118.8(6) . . . . ?
C006 C009 C00I C00G -172.5(5) . . . . ?
C006 C00H C01A C01C 0.1(10) . . . . ?
C007 C006 C009 O002 177.3(5) . . . . ?
C007 C006 C009 C00B 60.6(7) . . . . ?
C007 C006 C009 C00I -66.3(6) . . . . ?
C007 C006 C00H C01A 0.9(9) . . . . ?
C007 C011 C01C C01A 0.2(11) . . . . ?
C009 O002 C005 C00E -6.7(8) . . . . ?
C009 O002 C005 C00V 173.4(5) . . . . ?
C009 C006 C007 C00X -4.4(9) . . . . ?
C009 C006 C007 C011 175.5(5) . . . . ?
C009 C006 C00H C01A -175.9(6) . . . . ?
C009 C00B C00N C00P 13.3(9) . . . . ?
C009 C00B C00N C016 -169.7(5) . . . . ?
C009 C00B C00Q C019 172.5(6) . . . . ?
C00B C009 C00I C00G 61.1(6) . . . . ?
C00B C00N C00P C00X 25.6(10) . . . . ?
C00B C00N C016 C01B -5.2(10) . . . . ?
C00B C00Q C019 C01B -0.8(11) . . . . ?
C00E C005 C00V C013 2.7(7) . . . . ?
C00E C00G C00I C009 48.9(6) . . . . ?
C00E C00M C013 C00V 4.1(7) . . . . ?
C00G C00E C00M O003 3.6(11) . . . . ?
C00G C00E C00M C013 -178.6(6) . . . . ?
C00H C006 C007 C00X 178.8(6) . . . . ?
C00H C006 C007 C011 -1.3(8) . . . . ?
C00H C006 C009 O002 -6.0(7) . . . . ?
C00H C006 C009 C00B -122.7(6) . . . . ?
C00H C006 C009 C00I 110.4(6) . . . . ?
C00H C01A C01C C011 -0.7(11) . . . . ?
C00I C009 C00B C00N 59.3(7) . . . . ?
C00I C009 C00B C00Q -115.7(6) . . . . ?
C00M C00E C00G C00I 157.3(6) . . . . ?
C00N C00B C00Q C019 -2.7(9) . . . . ?
C00N C00P C00X C007 0.2(11) . . . . ?
C00N C016 C01B C019 1.8(12) . . . . ?
C00P C00N C016 C01B 172.1(7) . . . . ?
C00Q C00B C00N C00P -171.6(6) . . . . ?
C00Q C00B C00N C016 5.4(8) . . . . ?
C00Q C019 C01B C016 1.3(12) . . . . ?
C00V C005 C00E C00G 176.3(6) . . . . ?
C00V C005 C00E C00M -0.3(7) . . . . ?
C00X C007 C011 C01C -179.3(6) . . . . ?
C011 C007 C00X C00P 150.3(7) . . . . ?
C016 C00N C00P C00X -151.4(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
