# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_arc-hph-1
_database_code_depnum_ccdc_archive 'CCDC 1873106'
loop_
_audit_author_name
_audit_author_address
'Babulal Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2018-10-13 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H16'
_chemical_formula_weight         292.36

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7105(6)
_cell_length_b                   9.7870(7)
_cell_length_c                   10.2324(12)
_cell_angle_alpha                107.954(7)
_cell_angle_beta                 100.920(7)
_cell_angle_gamma                104.829(5)
_cell_volume                     767.28(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    999
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             308
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   MULTI-SCAN

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8219
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2659
_reflns_number_gt                1411
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2659
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_ref         0.1977
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2523(3) 0.5782(3) 0.8354(3) 0.0498(8) Uani 1 1 d . . .
C2 C 0.2470(3) 0.4511(3) 0.8691(3) 0.0512(8) Uani 1 1 d . . .
C3 C 0.2666(4) 0.3120(3) 0.7733(3) 0.0532(8) Uani 1 1 d . . .
C4 C 0.2969(4) 0.5896(3) 0.7049(3) 0.0504(8) Uani 1 1 d . . .
C5 C 0.2227(3) 0.7038(3) 0.9317(3) 0.0529(8) Uani 1 1 d . . .
C6 C 0.1978(4) 0.7001(4) 1.0637(3) 0.0574(8) Uani 1 1 d . . .
C7 C 0.1829(3) 0.2476(3) 0.6256(3) 0.0538(8) Uani 1 1 d . . .
C8 C 0.4252(4) 0.7151(3) 0.7162(3) 0.0561(8) Uani 1 1 d . . .
H8 H 0.4824 0.7919 0.8059 0.067 Uiso 1 1 calc R . .
C9 C 0.2217(4) 0.4502(4) 1.0020(3) 0.0611(9) Uani 1 1 d . . .
H9 H 0.2205 0.3654 1.0254 0.073 Uiso 1 1 calc R . .
C10 C 0.2122(4) 0.4751(3) 0.5700(3) 0.0520(8) Uani 1 1 d . . .
C11 C 0.2122(4) 0.8323(4) 0.8994(3) 0.0623(9) Uani 1 1 d . . .
H11 H 0.2246 0.8362 0.8122 0.075 Uiso 1 1 calc R . .
C12 C 0.0885(4) 0.3309(3) 0.5603(3) 0.0583(8) Uani 1 1 d . . .
H12A H 0.0272 0.2680 0.4607 0.070 Uiso 1 1 calc R . .
H12B H 0.0102 0.3548 0.6119 0.070 Uiso 1 1 calc R . .
C13 C 0.1994(4) 0.5715(4) 1.0955(3) 0.0645(9) Uani 1 1 d . . .
H13 H 0.1848 0.5687 1.1825 0.077 Uiso 1 1 calc R . .
C14 C 0.1975(4) 0.1135(4) 0.5423(4) 0.0640(9) Uani 1 1 d . . .
H14 H 0.1410 0.0698 0.4447 0.077 Uiso 1 1 calc R . .
C15 C 0.3645(4) 0.2396(4) 0.8297(3) 0.0624(9) Uani 1 1 d . . .
H15 H 0.4205 0.2810 0.9273 0.075 Uiso 1 1 calc R . .
C16 C 0.1695(4) 0.8246(4) 1.1572(3) 0.0696(10) Uani 1 1 d . . .
H16 H 0.1545 0.8228 1.2444 0.083 Uiso 1 1 calc R . .
C17 C 0.1842(4) 0.9512(4) 0.9933(4) 0.0722(10) Uani 1 1 d . . .
H17 H 0.1788 1.0349 0.9700 0.087 Uiso 1 1 calc R . .
C18 C 0.4692(4) 0.7276(4) 0.5971(4) 0.0651(9) Uani 1 1 d . . .
H18 H 0.5562 0.8119 0.6069 0.078 Uiso 1 1 calc R . .
C19 C 0.1638(4) 0.9462(4) 1.1237(4) 0.0759(11) Uani 1 1 d . . .
H19 H 0.1461 1.0272 1.1879 0.091 Uiso 1 1 calc R . .
C20 C 0.3853(4) 0.6167(4) 0.4646(4) 0.0708(10) Uani 1 1 d . . .
H20 H 0.4139 0.6257 0.3838 0.085 Uiso 1 1 calc R . .
C21 C 0.2574(4) 0.4906(4) 0.4513(3) 0.0643(9) Uani 1 1 d . . .
H21 H 0.2007 0.4149 0.3610 0.077 Uiso 1 1 calc R . .
C22 C 0.3797(4) 0.1078(4) 0.7434(4) 0.0700(10) Uani 1 1 d . . .
H22 H 0.4484 0.0627 0.7822 0.084 Uiso 1 1 calc R . .
C23 C 0.2936(4) 0.0430(4) 0.6004(4) 0.0728(10) Uani 1 1 d . . .
H23 H 0.3002 -0.0484 0.5427 0.087 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
C1 C2 1.381(4) . ?
C1 C5 1.435(4) . ?
C1 C4 1.487(4) . ?
C2 C9 1.420(4) . ?
C2 C3 1.485(4) . ?
C3 C15 1.392(4) . ?
C3 C7 1.405(4) . ?
C4 C8 1.390(4) . ?
C4 C10 1.394(4) . ?
C5 C11 1.415(4) . ?
C5 C6 1.418(4) . ?
C6 C13 1.397(5) . ?
C6 C16 1.409(4) . ?
C7 C14 1.379(4) . ?
C7 C12 1.503(4) . ?
C8 C18 1.375(4) . ?
C9 C13 1.361(4) . ?
C10 C21 1.384(4) . ?
C10 C12 1.503(4) . ?
C11 C17 1.372(4) . ?
C14 C23 1.375(4) . ?
C15 C22 1.375(4) . ?
C16 C19 1.346(5) . ?
C17 C19 1.393(4) . ?
C18 C20 1.364(4) . ?
C20 C21 1.386(4) . ?
C22 C23 1.369(4) . ?

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
C2 C1 C5 119.3(3) . . ?
C2 C1 C4 120.9(3) . . ?
C5 C1 C4 119.7(3) . . ?
C1 C2 C9 119.6(3) . . ?
C1 C2 C3 123.6(3) . . ?
C9 C2 C3 116.8(3) . . ?
C15 C3 C7 118.6(3) . . ?
C15 C3 C2 120.2(3) . . ?
C7 C3 C2 121.1(3) . . ?
C8 C4 C10 118.9(3) . . ?
C8 C4 C1 120.2(3) . . ?
C10 C4 C1 120.9(3) . . ?
C11 C5 C6 117.3(3) . . ?
C11 C5 C1 122.8(3) . . ?
C6 C5 C1 119.9(3) . . ?
C13 C6 C16 122.2(3) . . ?
C13 C6 C5 118.7(3) . . ?
C16 C6 C5 119.2(3) . . ?
C14 C7 C3 119.0(3) . . ?
C14 C7 C12 121.4(3) . . ?
C3 C7 C12 119.4(3) . . ?
C18 C8 C4 121.1(3) . . ?
C13 C9 C2 121.0(3) . . ?
C21 C10 C4 119.0(3) . . ?
C21 C10 C12 121.8(3) . . ?
C4 C10 C12 118.8(3) . . ?
C17 C11 C5 121.8(3) . . ?
C10 C12 C7 107.7(2) . . ?
C9 C13 C6 121.4(3) . . ?
C23 C14 C7 121.5(3) . . ?
C22 C15 C3 121.1(3) . . ?
C19 C16 C6 121.6(3) . . ?
C11 C17 C19 119.7(4) . . ?
C20 C18 C8 120.1(3) . . ?
C16 C19 C17 120.4(3) . . ?
C18 C20 C21 119.5(3) . . ?
C10 C21 C20 121.3(3) . . ?
C23 C22 C15 120.0(3) . . ?
C22 C23 C14 119.8(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_arc-p-me_0m
_database_code_depnum_ccdc_archive 'CCDC 1873107'
loop_
_audit_author_name
_audit_author_address
'Babulal Das'
;IIT Guwahati
India
;
_audit_update_record             
;
2018-10-13 deposited with the CCDC.	2021-02-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H18'
_chemical_formula_weight         306.38

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'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.8016(6)
_cell_length_b                   12.5556(7)
_cell_length_c                   14.0526(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.162(3)
_cell_angle_gamma                90.00
_cell_volume                     1643.22(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11630
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2820
_reflns_number_gt                2013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2820
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1611
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.82408(18) 0.43652(13) 0.15330(13) 0.0421(5) Uani 1 1 d . . .
C2 C 0.67622(18) 0.43572(13) 0.13376(14) 0.0436(5) Uani 1 1 d . . .
C3 C 0.92089(17) 0.47897(14) 0.24934(13) 0.0434(5) Uani 1 1 d . . .
C4 C 0.88447(18) 0.39417(14) 0.07971(13) 0.0439(5) Uani 1 1 d . . .
C5 C 1.03573(18) 0.41812(15) 0.30909(14) 0.0483(5) Uani 1 1 d . . .
H5 H 1.0512 0.3502 0.2881 0.058 Uiso 1 1 calc R . .
C6 C 0.99206(19) 0.61686(15) 0.37395(14) 0.0508(5) Uani 1 1 d . . .
H6 H 0.9763 0.6842 0.3961 0.061 Uiso 1 1 calc R . .
C7 C 0.89889(18) 0.57920(14) 0.28462(14) 0.0450(5) Uani 1 1 d . . .
C8 C 0.58800(19) 0.38856(15) 0.04358(15) 0.0503(5) Uani 1 1 d . . .
H8 H 0.4891 0.3873 0.0310 0.060 Uiso 1 1 calc R . .
C9 C 0.60315(17) 0.48128(15) 0.20230(14) 0.0464(5) Uani 1 1 d . . .
C10 C 1.12574(19) 0.45673(15) 0.39783(14) 0.0506(5) Uani 1 1 d . . .
H10 H 1.2002 0.4141 0.4361 0.061 Uiso 1 1 calc R . .
C11 C 0.63958(19) 0.58122(15) 0.24637(14) 0.0496(5) Uani 1 1 d . . .
C12 C 0.6436(2) 0.34550(15) -0.02428(14) 0.0524(5) Uani 1 1 d . . .
H12 H 0.5828 0.3140 -0.0818 0.063 Uiso 1 1 calc R . .
C13 C 0.7928(2) 0.34777(14) -0.00891(14) 0.0483(5) Uani 1 1 d . . .
C14 C 0.76442(19) 0.63996(15) 0.23029(15) 0.0527(5) Uani 1 1 d . . .
H14A H 0.7694 0.7118 0.2565 0.063 Uiso 1 1 calc R . .
H14B H 0.7535 0.6440 0.1594 0.063 Uiso 1 1 calc R . .
C15 C 1.0332(2) 0.39907(15) 0.09053(15) 0.0527(5) Uani 1 1 d . . .
H15 H 1.0957 0.4315 0.1468 0.063 Uiso 1 1 calc R . .
C16 C 1.0856(2) 0.35715(17) 0.01994(16) 0.0617(6) Uani 1 1 d . . .
H16 H 1.1837 0.3603 0.0292 0.074 Uiso 1 1 calc R . .
C17 C 0.49014(19) 0.42569(17) 0.22103(16) 0.0577(6) Uani 1 1 d . . .
H17 H 0.4641 0.3591 0.1921 0.069 Uiso 1 1 calc R . .
C18 C 0.8525(2) 0.30596(16) -0.08072(15) 0.0603(6) Uani 1 1 d . . .
H18 H 0.7924 0.2755 -0.1391 0.072 Uiso 1 1 calc R . .
C19 C 1.10814(19) 0.55778(16) 0.43161(14) 0.0514(5) Uani 1 1 d . . .
C20 C 0.5650(2) 0.62237(18) 0.30719(16) 0.0636(6) Uani 1 1 d . . .
H20 H 0.5903 0.6887 0.3368 0.076 Uiso 1 1 calc R . .
C21 C 0.9952(2) 0.30963(18) -0.06590(17) 0.0661(6) Uani 1 1 d . . .
H21 H 1.0330 0.2804 -0.1131 0.079 Uiso 1 1 calc R . .
C22 C 1.2065(2) 0.60154(18) 0.52769(15) 0.0677(6) Uani 1 1 d . . .
H22A H 1.1910 0.6768 0.5306 0.102 Uiso 1 1 calc R . .
H22B H 1.3044 0.5887 0.5309 0.102 Uiso 1 1 calc R . .
H22C H 1.1872 0.5672 0.5832 0.102 Uiso 1 1 calc R . .
C23 C 0.4173(2) 0.4678(2) 0.28129(17) 0.0712(7) Uani 1 1 d . . .
H23 H 0.3430 0.4294 0.2930 0.085 Uiso 1 1 calc R . .
C24 C 0.4536(2) 0.5665(2) 0.32457(19) 0.0759(7) Uani 1 1 d . . .
H24 H 0.4037 0.5951 0.3650 0.091 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
C1 C2 1.388(2) . ?
C1 C4 1.444(2) . ?
C1 C3 1.486(2) . ?
C2 C8 1.422(2) . ?
C2 C9 1.482(3) . ?
C3 C7 1.394(2) . ?
C3 C5 1.402(2) . ?
C4 C13 1.414(3) . ?
C4 C15 1.419(2) . ?
C5 C10 1.372(3) . ?
C6 C7 1.385(3) . ?
C6 C19 1.388(3) . ?
C7 C14 1.508(2) . ?
C8 C12 1.350(3) . ?
C9 C11 1.396(3) . ?
C9 C17 1.402(3) . ?
C10 C19 1.384(3) . ?
C11 C20 1.386(3) . ?
C11 C14 1.505(3) . ?
C12 C13 1.410(3) . ?
C13 C18 1.416(3) . ?
C15 C16 1.358(3) . ?
C16 C21 1.389(3) . ?
C17 C23 1.372(3) . ?
C18 C21 1.349(3) . ?
C19 C22 1.498(3) . ?
C20 C24 1.382(3) . ?
C23 C24 1.377(3) . ?

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
C2 C1 C4 119.44(16) . . ?
C2 C1 C3 120.93(16) . . ?
C4 C1 C3 119.63(15) . . ?
C1 C2 C8 119.12(16) . . ?
C1 C2 C9 123.69(16) . . ?
C8 C2 C9 117.19(16) . . ?
C7 C3 C5 117.60(17) . . ?
C7 C3 C1 121.42(15) . . ?
C5 C3 C1 120.97(16) . . ?
C13 C4 C15 117.52(17) . . ?
C13 C4 C1 119.50(16) . . ?
C15 C4 C1 122.96(17) . . ?
C10 C5 C3 121.35(18) . . ?
C7 C6 C19 122.38(18) . . ?
C6 C7 C3 119.95(17) . . ?
C6 C7 C14 120.75(17) . . ?
C3 C7 C14 118.97(16) . . ?
C12 C8 C2 121.95(17) . . ?
C11 C9 C17 118.17(18) . . ?
C11 C9 C2 121.77(16) . . ?
C17 C9 C2 120.00(17) . . ?
C5 C10 C19 121.47(18) . . ?
C20 C11 C9 119.83(19) . . ?
C20 C11 C14 121.32(19) . . ?
C9 C11 C14 118.79(16) . . ?
C8 C12 C13 120.75(18) . . ?
C12 C13 C4 119.16(17) . . ?
C12 C13 C18 121.52(18) . . ?
C4 C13 C18 119.31(18) . . ?
C11 C14 C7 107.41(15) . . ?
C16 C15 C4 120.99(19) . . ?
C15 C16 C21 121.13(19) . . ?
C23 C17 C9 121.2(2) . . ?
C21 C18 C13 121.1(2) . . ?
C10 C19 C6 117.17(17) . . ?
C10 C19 C22 122.11(19) . . ?
C6 C19 C22 120.70(18) . . ?
C24 C20 C11 121.1(2) . . ?
C18 C21 C16 119.9(2) . . ?
C17 C23 C24 120.4(2) . . ?
C23 C24 C20 119.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.056
