# Electronic Supplementary Material (ESI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2022

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

data_210830c_auto
_database_code_depnum_ccdc_archive 'CCDC 2201069'
loop_
_audit_author_name
_audit_author_address
'xiaoxin zheng'
;shandong university
China
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H12'
_chemical_formula_sum            'C24 H12'
_chemical_formula_weight         300.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   10.0981(5)
_cell_length_b                   4.6964(2)
_cell_length_c                   15.6980(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.070(6)
_cell_angle_gamma                90
_cell_volume                     715.39(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1581
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.3930
_cell_measurement_theta_min      4.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             312
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3718
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.033
_diffrn_reflns_theta_max         67.033
_diffrn_reflns_theta_min         4.687
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00 -90.00   1.00    0.10    --  -48.45 -11.00 -30.00   32
  2  ω    -86.00 -32.00   1.00    0.10    --  -48.45 -11.00 -30.00   54
  3  ω    -25.00   0.00   1.00    0.10    --   48.45 -11.00 -30.00   25
  4  ω     48.00 119.00   1.00    0.10    --   48.45  11.00 142.00   71
  5  ω    -23.00   2.00   1.00    0.10    --  -48.45  11.00 142.00   25
  6  ω    -23.00  61.00   1.00    0.10    --   48.45 -77.00  30.00   84
  7  ω   -149.00 -70.00   1.00    0.50    --  -86.25 -11.00 -30.00   79
  8  ω    100.00 126.00   1.00    0.50    --  106.49  11.00 142.00   26
  9  ω     79.00 105.00   1.00    0.50    --  106.49 -99.00-180.00   26
 10  ω     35.00  65.00   1.00    0.50    --  106.49 -57.00 -90.00   30
 11  ω     42.00 105.00   1.00    0.50    --  106.49 -77.00-180.00   63
 12  ω     34.00  60.00   1.00    0.50    --  106.49 -99.00 -90.00   26
 13  ω    100.00 148.00   1.00    0.50    --  106.49  19.00-120.00   48
 14  ω     67.00 102.00   1.00    0.50    --  106.49 -99.00 -90.00   35
 15  ω     39.00  64.00   1.00    0.50    --  106.49 -57.00-120.00   25
 16  ω     35.00 117.00   1.00    0.50    --  106.49   0.00-180.00   82
 17  ω    123.00 177.00   1.00    0.50    --  106.49   0.00-180.00   54
 18  ω     34.00  75.00   1.00    0.50    --  106.49 -99.00-180.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1446123000
_diffrn_orient_matrix_UB_12      0.0272429000
_diffrn_orient_matrix_UB_13      0.0139518000
_diffrn_orient_matrix_UB_21      -0.0624823000
_diffrn_orient_matrix_UB_22      0.0392413000
_diffrn_orient_matrix_UB_23      -0.1005804000
_diffrn_orient_matrix_UB_31      -0.0195602000
_diffrn_orient_matrix_UB_32      -0.3244884000
_diffrn_orient_matrix_UB_33      -0.0110669000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                918
_reflns_number_total             1268
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.080
_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)+(0.1122P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1774
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C1 C 0.55390(16) 0.3771(3) 0.43385(10) 0.0444(5) Uani 1 1 d . . . . .
C2 C 0.36712(16) 0.4200(3) 0.50643(11) 0.0453(5) Uani 1 1 d . . . . .
C3 C 0.42093(16) 0.2962(3) 0.43974(10) 0.0443(5) Uani 1 1 d . . . . .
C4 C 0.60673(18) 0.2554(4) 0.36738(11) 0.0542(5) Uani 1 1 d . . . . .
C5 C 0.34262(17) 0.0935(3) 0.38064(11) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.23484(16) 0.3401(4) 0.51225(12) 0.0552(5) Uani 1 1 d . . . . .
C7 C 0.18540(19) 0.4636(4) 0.57970(14) 0.0655(6) Uani 1 1 d . . . . .
H7 H 0.099253 0.410670 0.584933 0.079 Uiso 1 1 calc R U . . .
C8 C 0.2609(2) 0.6578(4) 0.63696(14) 0.0668(6) Uani 1 1 d . . . . .
H8 H 0.224857 0.735997 0.680200 0.080 Uiso 1 1 calc R U . . .
C9 C 0.20982(19) 0.0194(4) 0.38805(13) 0.0622(6) Uani 1 1 d . . . . .
H9 H 0.157118 -0.113460 0.349211 0.075 Uiso 1 1 calc R U . . .
C10 C 0.3992(2) -0.0269(4) 0.31573(12) 0.0632(6) Uani 1 1 d . . . . .
H10 H 0.348951 -0.162499 0.276788 0.076 Uiso 1 1 calc R U . . .
C11 C 0.15868(18) 0.1397(4) 0.45097(14) 0.0650(6) Uani 1 1 d . . . . .
H11 H 0.071001 0.088634 0.453771 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5258(2) 0.0522(4) 0.30932(12) 0.0646(6) Uani 1 1 d . . . . .
H12 H 0.559824 -0.029482 0.265678 0.078 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
C1 C2 1.417(3) 3_666 ?
C1 C3 1.423(2) . ?
C1 C4 1.417(2) . ?
C2 C3 1.430(2) . ?
C2 C6 1.415(2) . ?
C3 C5 1.409(2) . ?
C4 C8 1.417(3) 3_666 ?
C4 C12 1.413(3) . ?
C5 C9 1.421(2) . ?
C5 C10 1.417(3) . ?
C6 C7 1.414(3) . ?
C6 C11 1.412(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.357(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C11 1.358(3) . ?
C10 H10 0.9300 . ?
C10 C12 1.361(3) . ?
C11 H11 0.9300 . ?
C12 H12 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
C2 C1 C3 120.33(15) 3_666 . ?
C4 C1 C2 120.04(15) . 3_666 ?
C4 C1 C3 119.63(16) . . ?
C1 C2 C3 119.95(15) 3_666 . ?
C6 C2 C1 120.28(16) . 3_666 ?
C6 C2 C3 119.77(16) . . ?
C1 C3 C2 119.72(15) . . ?
C5 C3 C1 120.35(15) . . ?
C5 C3 C2 119.93(15) . . ?
C8 C4 C1 118.15(17) 3_666 . ?
C12 C4 C1 118.62(16) . . ?
C12 C4 C8 123.23(16) . 3_666 ?
C3 C5 C9 118.80(16) . . ?
C3 C5 C10 118.60(16) . . ?
C10 C5 C9 122.61(17) . . ?
C7 C6 C2 118.36(17) . . ?
C11 C6 C2 118.61(17) . . ?
C11 C6 C7 123.03(16) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 C6 121.43(15) . . ?
C8 C7 H7 119.3 . . ?
C4 C8 H8 119.1 3_666 . ?
C7 C8 C4 121.74(16) . 3_666 ?
C7 C8 H8 119.1 . . ?
C5 C9 H9 119.5 . . ?
C11 C9 C5 121.02(17) . . ?
C11 C9 H9 119.5 . . ?
C5 C10 H10 119.4 . . ?
C12 C10 C5 121.21(17) . . ?
C12 C10 H10 119.4 . . ?
C6 C11 H11 119.1 . . ?
C9 C11 C6 121.86(16) . . ?
C9 C11 H11 119.1 . . ?
C4 C12 H12 119.2 . . ?
C10 C12 C4 121.59(16) . . ?
C10 C12 H12 119.2 . . ?

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
C1 C2 C3 C1 0.2(2) 3_666 . . . ?
C1 C2 C3 C5 179.70(13) 3_666 . . . ?
C1 C2 C6 C7 -1.1(2) 3_666 . . . ?
C1 C2 C6 C11 179.31(13) 3_666 . . . ?
C1 C3 C5 C9 -179.53(14) . . . . ?
C1 C3 C5 C10 0.0(2) . . . . ?
C1 C4 C12 C10 0.3(3) . . . . ?
C2 C1 C3 C2 -0.2(2) 3_666 . . . ?
C2 C1 C3 C5 -179.70(13) 3_666 . . . ?
C2 C1 C4 C8 0.1(2) 3_666 . . 3_666 ?
C2 C1 C4 C12 179.55(14) 3_666 . . . ?
C2 C3 C5 C9 0.9(2) . . . . ?
C2 C3 C5 C10 -179.51(14) . . . . ?
C2 C6 C7 C8 1.1(3) . . . . ?
C2 C6 C11 C9 1.1(3) . . . . ?
C3 C1 C4 C8 179.57(13) . . . 3_666 ?
C3 C1 C4 C12 -1.0(2) . . . . ?
C3 C2 C6 C7 179.18(13) . . . . ?
C3 C2 C6 C11 -0.4(2) . . . . ?
C3 C5 C9 C11 -0.3(3) . . . . ?
C3 C5 C10 C12 -0.7(3) . . . . ?
C4 C1 C3 C2 -179.66(12) . . . . ?
C4 C1 C3 C5 0.8(2) . . . . ?
C5 C9 C11 C6 -0.7(3) . . . . ?
C5 C10 C12 C4 0.6(3) . . . . ?
C6 C2 C3 C1 179.89(13) . . . . ?
C6 C2 C3 C5 -0.6(2) . . . . ?
C6 C7 C8 C4 -0.6(3) . . . 3_666 ?
C7 C6 C11 C9 -178.49(16) . . . . ?
C8 C4 C12 C10 179.73(16) 3_666 . . . ?
C9 C5 C10 C12 178.82(15) . . . . ?
C10 C5 C9 C11 -179.83(15) . . . . ?
C11 C6 C7 C8 -179.35(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.238
_oxdiff_exptl_absorpt_empirical_full_min 0.552
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_zhengxx20210913_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2201070'
loop_
_audit_author_name
_audit_author_address
'xiaoxin zheng'
;shandong university
China
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-11-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18'
_chemical_formula_sum            'C27 H18'
_chemical_formula_weight         342.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   4.8045(4)
_cell_length_b                   15.5425(15)
_cell_length_c                   23.249(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.476(6)
_cell_angle_gamma                90.00
_cell_volume                     1734.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    4321
_cell_measurement_theta_min      3.4215
_cell_measurement_theta_max      68.2446

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         '? '
_diffrn_standards_interval_count '? '
_diffrn_standards_interval_time  '? '
_diffrn_standards_decay_%        '? '
_diffrn_reflns_number            12727
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.42
_diffrn_reflns_theta_max         68.35
_reflns_number_total             3100
_reflns_number_gt                2216
_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)+(0.1411P)²+1.8121P] 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     SHELXL
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3100
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0960
_refine_ls_wR_factor_ref         0.2875
_refine_ls_wR_factor_gt          0.2701
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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
C001 C 0.5399(7) 0.5670(2) 0.24501(16) 0.0529(9) Uani 1 1 d . . .
C002 C 0.6323(7) 0.6169(2) 0.29134(17) 0.0551(10) Uani 1 1 d . . .
C003 C 0.3464(7) 0.5013(2) 0.25171(16) 0.0544(10) Uani 1 1 d . . .
C004 C 0.0357(7) 0.4233(3) 0.32483(19) 0.0614(11) Uani 1 1 d . . .
C005 C 0.6291(8) 0.5663(3) 0.18416(16) 0.0561(10) Uani 1 1 d . . .
C006 C 0.4898(7) 0.4995(3) 0.15562(17) 0.0581(10) Uani 1 1 d . . .
C007 C 0.5258(7) 0.6016(3) 0.34589(17) 0.0569(10) Uani 1 1 d . . .
C008 C 0.8471(8) 0.7137(3) 0.35852(17) 0.0618(11) Uani 1 1 d . . .
C009 C 0.3323(7) 0.5368(3) 0.35277(17) 0.0573(10) Uani 1 1 d . . .
C00A C 0.6598(8) 0.6627(3) 0.38732(18) 0.0613(11) Uani 1 1 d . . .
C00B C 0.8427(8) 0.6884(3) 0.29549(17) 0.0602(10) Uani 1 1 d . . .
H00A H 0.7859 0.7363 0.2710 0.072 Uiso 1 1 calc R . .
H00B H 1.0245 0.6685 0.2846 0.072 Uiso 1 1 calc R . .
C00C C 0.8142(8) 0.6171(3) 0.15670(18) 0.0623(11) Uani 1 1 d . . .
H00C H 0.9045 0.6621 0.1762 0.075 Uiso 1 1 calc R . .
C00D C 0.2975(8) 0.4545(3) 0.19537(17) 0.0618(11) Uani 1 1 d . . .
H00D H 0.3447 0.3940 0.1992 0.074 Uiso 1 1 calc R . .
H00E H 0.1049 0.4596 0.1815 0.074 Uiso 1 1 calc R . .
C00E C 0.2367(7) 0.4874(2) 0.30532(18) 0.0584(10) Uani 1 1 d . . .
C00F C 0.6274(9) 0.6744(3) 0.4454(2) 0.0734(12) Uani 1 1 d . . .
H00F H 0.5031 0.6405 0.4650 0.088 Uiso 1 1 calc R . .
C00G C -0.1186(8) 0.3622(3) 0.2944(2) 0.0687(12) Uani 1 1 d . . .
H00G H -0.1062 0.3573 0.2547 0.082 Uiso 1 1 calc R . .
C00H C 0.0135(8) 0.4322(3) 0.3843(2) 0.0662(12) Uani 1 1 d . . .
C00I C 0.7807(11) 0.7366(4) 0.4739(2) 0.0825(15) Uani 1 1 d . . .
H00I H 0.7564 0.7453 0.5130 0.099 Uiso 1 1 calc R . .
C00J C 0.5397(9) 0.4830(3) 0.09793(19) 0.0697(12) Uani 1 1 d . . .
H00J H 0.4477 0.4386 0.0782 0.084 Uiso 1 1 calc R . .
C00K C 0.8655(9) 0.6008(3) 0.0997(2) 0.0725(12) Uani 1 1 d . . .
H00K H 0.9922 0.6347 0.0808 0.087 Uiso 1 1 calc R . .
C00L C 0.7294(10) 0.5344(3) 0.07076(19) 0.0774(13) Uani 1 1 d . . .
H00L H 0.7658 0.5240 0.0324 0.093 Uiso 1 1 calc R . .
C00M C 1.0024(9) 0.7758(3) 0.3884(2) 0.0721(12) Uani 1 1 d . . .
H00M H 1.1280 0.8099 0.3694 0.086 Uiso 1 1 calc R . .
C00N C 0.1931(9) 0.5039(3) 0.40625(19) 0.0691(12) Uani 1 1 d . . .
H00H H 0.3306 0.4835 0.4348 0.083 Uiso 1 1 calc R . .
H00N H 0.0825 0.5487 0.4232 0.083 Uiso 1 1 calc R . .
C00O C 0.9691(10) 0.7864(3) 0.4464(2) 0.0809(14) Uani 1 1 d . . .
H00O H 1.0742 0.8272 0.4669 0.097 Uiso 1 1 calc R . .
C00P C -0.2915(9) 0.3085(3) 0.3239(3) 0.0794(14) Uani 1 1 d . . .
H00P H -0.3965 0.2672 0.3037 0.095 Uiso 1 1 calc R . .
C00Q C -0.1627(9) 0.3769(3) 0.4129(2) 0.0782(14) Uani 1 1 d . . .
H00Q H -0.1803 0.3819 0.4525 0.094 Uiso 1 1 calc R . .
C00R C -0.3106(9) 0.3150(3) 0.3821(3) 0.0883(17) Uani 1 1 d . . .
H00R H -0.4248 0.2772 0.4013 0.106 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
C001 C002 1.385(5) . ?
C001 C003 1.394(5) . ?
C001 C005 1.496(5) . ?
C002 C007 1.408(6) . ?
C002 C00B 1.503(5) . ?
C003 C00E 1.391(5) . ?
C003 C00D 1.508(5) . ?
C004 C00G 1.381(6) . ?
C004 C00H 1.399(6) . ?
C004 C00E 1.473(5) . ?
C005 C00C 1.368(6) . ?
C005 C006 1.389(6) . ?
C006 C00J 1.396(6) . ?
C006 C00D 1.507(5) . ?
C007 C009 1.385(6) . ?
C007 C00A 1.479(5) . ?
C008 C00M 1.388(6) . ?
C008 C00A 1.392(6) . ?
C008 C00B 1.517(5) . ?
C009 C00E 1.404(6) . ?
C009 C00N 1.525(6) . ?
C00A C00F 1.378(6) . ?
C00B H00A 0.9700 . ?
C00B H00B 0.9700 . ?
C00C C00K 1.382(6) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00F C00I 1.370(7) . ?
C00F H00F 0.9300 . ?
C00G C00P 1.381(6) . ?
C00G H00G 0.9300 . ?
C00H C00Q 1.395(6) . ?
C00H C00N 1.486(6) . ?
C00I C00O 1.370(7) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.384(7) . ?
C00J H00J 0.9300 . ?
C00K C00L 1.381(7) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00M C00O 1.374(7) . ?
C00M H00M 0.9300 . ?
C00N H00H 0.9700 . ?
C00N H00N 0.9700 . ?
C00O H00O 0.9300 . ?
C00P C00R 1.365(7) . ?
C00P H00P 0.9300 . ?
C00Q C00R 1.379(7) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 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
C002 C001 C003 121.1(3) . . ?
C002 C001 C005 130.1(4) . . ?
C003 C001 C005 108.7(3) . . ?
C001 C002 C007 119.3(4) . . ?
C001 C002 C00B 131.0(4) . . ?
C007 C002 C00B 109.7(3) . . ?
C00E C003 C001 119.6(4) . . ?
C00E C003 C00D 130.8(4) . . ?
C001 C003 C00D 109.6(3) . . ?
C00G C004 C00H 120.8(4) . . ?
C00G C004 C00E 130.7(4) . . ?
C00H C004 C00E 108.5(4) . . ?
C00C C005 C006 121.2(4) . . ?
C00C C005 C001 131.0(4) . . ?
C006 C005 C001 107.8(3) . . ?
C005 C006 C00J 119.8(4) . . ?
C005 C006 C00D 110.5(4) . . ?
C00J C006 C00D 129.7(4) . . ?
C009 C007 C002 119.9(4) . . ?
C009 C007 C00A 131.8(4) . . ?
C002 C007 C00A 108.3(4) . . ?
C00M C008 C00A 120.0(4) . . ?
C00M C008 C00B 130.4(4) . . ?
C00A C008 C00B 109.6(3) . . ?
C007 C009 C00E 120.3(4) . . ?
C007 C009 C00N 131.1(4) . . ?
C00E C009 C00N 108.5(4) . . ?
C00F C00A C008 119.9(4) . . ?
C00F C00A C007 131.2(4) . . ?
C008 C00A C007 108.9(4) . . ?
C002 C00B C008 103.6(3) . . ?
C002 C00B H00A 111.0 . . ?
C008 C00B H00A 111.0 . . ?
C002 C00B H00B 111.0 . . ?
C008 C00B H00B 111.0 . . ?
H00A C00B H00B 109.0 . . ?
C005 C00C C00K 119.2(4) . . ?
C005 C00C H00C 120.4 . . ?
C00K C00C H00C 120.4 . . ?
C006 C00D C003 103.4(3) . . ?
C006 C00D H00D 111.1 . . ?
C003 C00D H00D 111.1 . . ?
C006 C00D H00E 111.1 . . ?
C003 C00D H00E 111.1 . . ?
H00D C00D H00E 109.0 . . ?
C003 C00E C009 119.7(4) . . ?
C003 C00E C004 131.3(4) . . ?
C009 C00E C004 108.9(4) . . ?
C00I C00F C00A 119.1(5) . . ?
C00I C00F H00F 120.4 . . ?
C00A C00F H00F 120.4 . . ?
C00P C00G C004 118.8(5) . . ?
C00P C00G H00G 120.6 . . ?
C004 C00G H00G 120.6 . . ?
C00Q C00H C004 119.0(4) . . ?
C00Q C00H C00N 130.8(5) . . ?
C004 C00H C00N 110.2(4) . . ?
C00O C00I C00F 121.6(5) . . ?
C00O C00I H00I 119.2 . . ?
C00F C00I H00I 119.2 . . ?
C00L C00J C006 118.5(4) . . ?
C00L C00J H00J 120.8 . . ?
C006 C00J H00J 120.8 . . ?
C00C C00K C00L 120.3(4) . . ?
C00C C00K H00K 119.9 . . ?
C00L C00K H00K 119.9 . . ?
C00K C00L C00J 121.0(4) . . ?
C00K C00L H00L 119.5 . . ?
C00J C00L H00L 119.5 . . ?
C00O C00M C008 119.4(5) . . ?
C00O C00M H00M 120.3 . . ?
C008 C00M H00M 120.3 . . ?
C00H C00N C009 103.9(4) . . ?
C00H C00N H00H 111.0 . . ?
C009 C00N H00H 111.0 . . ?
C00H C00N H00N 111.0 . . ?
C009 C00N H00N 111.0 . . ?
H00H C00N H00N 109.0 . . ?
C00I C00O C00M 119.9(4) . . ?
C00I C00O H00O 120.0 . . ?
C00M C00O H00O 120.0 . . ?
C00R C00P C00G 121.0(5) . . ?
C00R C00P H00P 119.5 . . ?
C00G C00P H00P 119.5 . . ?
C00R C00Q C00H 119.5(5) . . ?
C00R C00Q H00Q 120.2 . . ?
C00H C00Q H00Q 120.2 . . ?
C00P C00R C00Q 120.8(4) . . ?
C00P C00R H00R 119.6 . . ?
C00Q C00R H00R 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        68.35
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.075
