# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_TAM-Py
_database_code_depnum_ccdc_archive 'CCDC 1942288'
loop_
_audit_author_name
_audit_author_address
sumin
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H20 O'
_chemical_formula_sum            'C29 H20 O'
_chemical_formula_weight         384.45
_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 0.0147 0.0070 '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 0.0412 0.0250 '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                   13.7995(4)
_cell_length_b                   8.9671(3)
_cell_length_c                   15.7683(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.297(3)
_cell_angle_gamma                90
_cell_volume                     1951.17(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8535
_cell_measurement_temperature    211(12)
_cell_measurement_theta_max      60.3340
_cell_measurement_theta_min      2.7660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.385
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15510
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.583
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      211(12)
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      3.00  29.00   0.50    0.26    --   -2.66  84.00   1.00   52
  2  ω    -74.00  23.00   0.50    0.26    --   -2.66 -84.00-118.00  194
  3  ω     55.00 121.00   0.50    1.33    --   71.40  84.00   1.00  132
  4  ω     -1.00  93.00   0.50    1.33    --   71.40 -84.00-118.00  188
  5  ω    -92.00  -4.00   0.50    1.33    --  -76.71  84.00   1.00  176
  6  ω   -125.00 -99.00   0.50    1.33    --  -76.71 -84.00-118.00   52
  7  ω    -12.00  22.00   0.50    0.26    --   -2.66 -99.00  90.00   68
  8  ω   -150.00 -88.00   0.50    1.33    --  -76.71 -99.00 -60.00  124
  9  ω   -144.00-110.00   0.50    1.33    --  -76.71 -99.00-180.00   68
 10  ω    -91.00  -3.00   0.50    1.33    --  -76.71  19.00  30.00  176
 11  ω   -122.00 -83.00   0.50    1.33    --  -76.71-125.00 -60.00   78
 12  ω   -148.00 -93.00   0.50    1.33    --  -76.71 -99.00 150.00  110
 13  ω   -150.00 -90.00   0.50    1.33    --  -76.71 -99.00   0.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             4347
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.132
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.0029(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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.040
_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)+(0.0478P)²+0.2523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H),
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U)
2.b Idealised tetrahedral OH refined as rotating group:
 O001(H001)
;
_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 0.70955(6) -0.01930(9) 0.73001(6) 0.0522(2) Uani 1 1 d . . . . .
H001 H 0.677594 0.009270 0.771399 0.078 Uiso 1 1 calc R U . . .
C002 C 0.63094(8) 0.26732(12) 0.66122(7) 0.0412(3) Uani 1 1 d . . . . .
C003 C 0.80505(8) 0.06090(13) 0.61245(7) 0.0414(3) Uani 1 1 d . . . . .
C004 C 0.49549(8) 0.43311(13) 0.61762(7) 0.0433(3) Uani 1 1 d . . . . .
C005 C 0.71910(8) 0.24768(12) 0.70663(7) 0.0422(3) Uani 1 1 d . . . . .
C006 C 0.58423(8) 0.40894(12) 0.66270(7) 0.0403(3) Uani 1 1 d . . . . .
C007 C 0.77346(8) 0.09796(12) 0.70338(7) 0.0418(3) Uani 1 1 d . . . . .
C008 C 0.86568(8) 0.09226(12) 0.75894(7) 0.0430(3) Uani 1 1 d . . . . .
C009 C 0.62533(9) 0.52943(13) 0.70908(7) 0.0450(3) Uani 1 1 d . . . . .
C00A C 0.45125(9) 0.57633(14) 0.61639(8) 0.0488(3) Uani 1 1 d . . . . .
C00B C 0.45155(8) 0.31453(15) 0.57268(7) 0.0484(3) Uani 1 1 d . . . . .
C00C C 0.58406(8) 0.15043(14) 0.61342(8) 0.0494(3) Uani 1 1 d . . . . .
H00C H 0.613616 0.056167 0.610200 0.059 Uiso 1 1 calc R U . . .
C00D C 0.75487(9) 0.36622(14) 0.75402(8) 0.0501(3) Uani 1 1 d . . . . .
H00D H 0.811655 0.352575 0.786274 0.060 Uiso 1 1 calc R U . . .
C00E C 0.81436(9) -0.08607(14) 0.58697(8) 0.0505(3) Uani 1 1 d . . . . .
H00E H 0.795723 -0.163418 0.623662 0.061 Uiso 1 1 calc R U . . .
C00F C 0.87162(10) -0.00058(14) 0.82930(8) 0.0504(3) Uani 1 1 d . . . . .
H00F H 0.817599 -0.058152 0.844753 0.060 Uiso 1 1 calc R U . . .
C00G C 0.70949(9) 0.50386(14) 0.75525(8) 0.0531(3) Uani 1 1 d . . . . .
H00G H 0.736207 0.581401 0.787970 0.064 Uiso 1 1 calc R U . . .
C00H C 0.83202(9) 0.17196(15) 0.55607(8) 0.0523(3) Uani 1 1 d . . . . .
H00H H 0.824977 0.272444 0.571867 0.063 Uiso 1 1 calc R U . . .
C00I C 0.49890(9) 0.17311(15) 0.57326(8) 0.0539(3) Uani 1 1 d . . . . .
H00I H 0.469629 0.092846 0.544583 0.065 Uiso 1 1 calc R U . . .
C00J C 0.94771(9) 0.17437(15) 0.73837(8) 0.0539(3) Uani 1 1 d . . . . .
H00J H 0.946012 0.237410 0.690756 0.065 Uiso 1 1 calc R U . . .
C00K C 0.49694(10) 0.69526(14) 0.66179(8) 0.0548(3) Uani 1 1 d . . . . .
H00K H 0.469014 0.790860 0.660648 0.066 Uiso 1 1 calc R U . . .
C00L C 0.57904(10) 0.67286(14) 0.70602(8) 0.0535(3) Uani 1 1 d . . . . .
H00L H 0.606948 0.753062 0.735759 0.064 Uiso 1 1 calc R U . . .
C00M C 0.36535(9) 0.34002(18) 0.52810(9) 0.0591(3) Uani 1 1 d . . . . .
H00M H 0.335810 0.261273 0.498296 0.071 Uiso 1 1 calc R U . . .
C00N C 0.95600(11) -0.00956(15) 0.87702(9) 0.0592(3) Uani 1 1 d . . . . .
H00N H 0.958552 -0.073027 0.924429 0.071 Uiso 1 1 calc R U . . .
C00O C 1.03142(10) 0.16558(17) 0.78609(9) 0.0603(3) Uani 1 1 d . . . . .
H00O H 1.085749 0.222816 0.771047 0.072 Uiso 1 1 calc R U . . .
C00P C 0.36515(10) 0.59635(17) 0.57081(9) 0.0590(4) Uani 1 1 d . . . . .
H00P H 0.335437 0.690662 0.569731 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.85108(10) -0.11970(17) 0.50755(9) 0.0613(4) Uani 1 1 d . . . . .
H00Q H 0.856888 -0.219887 0.490781 0.074 Uiso 1 1 calc R U . . .
C00R C 0.86906(10) 0.13783(18) 0.47707(9) 0.0613(4) Uani 1 1 d . . . . .
H00R H 0.887335 0.214709 0.439913 0.074 Uiso 1 1 calc R U . . .
C00S C 1.03572(11) 0.07313(16) 0.85581(9) 0.0596(3) Uani 1 1 d . . . . .
H00S H 1.092765 0.066873 0.888453 0.071 Uiso 1 1 calc R U . . .
C00T C 0.32325(10) 0.47906(19) 0.52734(9) 0.0631(4) Uani 1 1 d . . . . .
H00T H 0.265350 0.494384 0.496902 0.076 Uiso 1 1 calc R U . . .
C00U C 0.87909(10) -0.00826(18) 0.45301(9) 0.0634(4) Uani 1 1 d . . . . .
H00U H 0.904910 -0.032056 0.399653 0.076 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 H001 0.8300 . ?
O001 C007 1.4366(13) . ?
C002 C005 1.4194(16) . ?
C002 C006 1.4244(16) . ?
C002 C00C 1.4424(15) . ?
C003 C007 1.5372(15) . ?
C003 C00E 1.3839(16) . ?
C003 C00H 1.3871(17) . ?
C004 C006 1.4292(16) . ?
C004 C00A 1.4221(17) . ?
C004 C00B 1.4128(17) . ?
C005 C007 1.5389(16) . ?
C005 C00D 1.3886(16) . ?
C006 C009 1.4211(15) . ?
C007 C008 1.5421(16) . ?
C008 C00F 1.3891(16) . ?
C008 C00J 1.3901(16) . ?
C009 C00G 1.3865(18) . ?
C009 C00L 1.4368(17) . ?
C00A C00K 1.4293(18) . ?
C00A C00P 1.3968(19) . ?
C00B C00I 1.4266(18) . ?
C00B C00M 1.3974(17) . ?
C00C H00C 0.9400 . ?
C00C C00I 1.3475(17) . ?
C00D H00D 0.9400 . ?
C00D C00G 1.3842(18) . ?
C00E H00E 0.9400 . ?
C00E C00Q 1.3866(18) . ?
C00F H00F 0.9400 . ?
C00F C00N 1.3854(19) . ?
C00G H00G 0.9400 . ?
C00H H00H 0.9400 . ?
C00H C00R 1.3833(18) . ?
C00I H00I 0.9400 . ?
C00J H00J 0.9400 . ?
C00J C00O 1.3776(18) . ?
C00K H00K 0.9400 . ?
C00K C00L 1.3425(19) . ?
C00L H00L 0.9400 . ?
C00M H00M 0.9400 . ?
C00M C00T 1.376(2) . ?
C00N H00N 0.9400 . ?
C00N C00S 1.370(2) . ?
C00O H00O 0.9400 . ?
C00O C00S 1.3779(19) . ?
C00P H00P 0.9400 . ?
C00P C00T 1.381(2) . ?
C00Q H00Q 0.9400 . ?
C00Q C00U 1.375(2) . ?
C00R H00R 0.9400 . ?
C00R C00U 1.371(2) . ?
C00S H00S 0.9400 . ?
C00T H00T 0.9400 . ?
C00U H00U 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
C007 O001 H001 109.5 . . ?
C005 C002 C006 119.28(10) . . ?
C005 C002 C00C 123.67(10) . . ?
C006 C002 C00C 117.04(11) . . ?
C00E C003 C007 120.26(11) . . ?
C00E C003 C00H 118.17(11) . . ?
C00H C003 C007 121.39(10) . . ?
C00A C004 C006 120.69(11) . . ?
C00B C004 C006 119.99(11) . . ?
C00B C004 C00A 119.31(11) . . ?
C002 C005 C007 120.54(9) . . ?
C00D C005 C002 118.54(11) . . ?
C00D C005 C007 120.92(11) . . ?
C002 C006 C004 120.91(10) . . ?
C009 C006 C002 120.45(11) . . ?
C009 C006 C004 118.64(10) . . ?
O001 C007 C003 106.97(9) . . ?
O001 C007 C005 109.19(9) . . ?
O001 C007 C008 108.40(9) . . ?
C003 C007 C005 111.12(9) . . ?
C003 C007 C008 106.60(9) . . ?
C005 C007 C008 114.26(9) . . ?
C00F C008 C007 121.25(10) . . ?
C00F C008 C00J 117.33(12) . . ?
C00J C008 C007 121.36(10) . . ?
C006 C009 C00L 119.15(11) . . ?
C00G C009 C006 118.39(11) . . ?
C00G C009 C00L 122.46(11) . . ?
C004 C00A C00K 118.60(12) . . ?
C00P C00A C004 119.15(12) . . ?
C00P C00A C00K 122.25(12) . . ?
C004 C00B C00I 118.06(11) . . ?
C00M C00B C004 119.43(12) . . ?
C00M C00B C00I 122.50(12) . . ?
C002 C00C H00C 119.2 . . ?
C00I C00C C002 121.58(11) . . ?
C00I C00C H00C 119.2 . . ?
C005 C00D H00D 119.0 . . ?
C00G C00D C005 122.04(12) . . ?
C00G C00D H00D 119.0 . . ?
C003 C00E H00E 119.9 . . ?
C003 C00E C00Q 120.28(13) . . ?
C00Q C00E H00E 119.9 . . ?
C008 C00F H00F 119.5 . . ?
C00N C00F C008 120.97(12) . . ?
C00N C00F H00F 119.5 . . ?
C009 C00G H00G 119.4 . . ?
C00D C00G C009 121.19(11) . . ?
C00D C00G H00G 119.4 . . ?
C003 C00H H00H 119.3 . . ?
C00R C00H C003 121.33(13) . . ?
C00R C00H H00H 119.3 . . ?
C00B C00I H00I 118.8 . . ?
C00C C00I C00B 122.37(11) . . ?
C00C C00I H00I 118.8 . . ?
C008 C00J H00J 119.2 . . ?
C00O C00J C008 121.58(12) . . ?
C00O C00J H00J 119.2 . . ?
C00A C00K H00K 119.4 . . ?
C00L C00K C00A 121.17(12) . . ?
C00L C00K H00K 119.4 . . ?
C009 C00L H00L 119.2 . . ?
C00K C00L C009 121.69(12) . . ?
C00K C00L H00L 119.2 . . ?
C00B C00M H00M 119.6 . . ?
C00T C00M C00B 120.73(13) . . ?
C00T C00M H00M 119.6 . . ?
C00F C00N H00N 119.7 . . ?
C00S C00N C00F 120.64(12) . . ?
C00S C00N H00N 119.7 . . ?
C00J C00O H00O 119.9 . . ?
C00J C00O C00S 120.18(13) . . ?
C00S C00O H00O 119.9 . . ?
C00A C00P H00P 119.7 . . ?
C00T C00P C00A 120.69(13) . . ?
C00T C00P H00P 119.7 . . ?
C00E C00Q H00Q 119.6 . . ?
C00U C00Q C00E 120.79(13) . . ?
C00U C00Q H00Q 119.6 . . ?
C00H C00R H00R 120.0 . . ?
C00U C00R C00H 119.92(14) . . ?
C00U C00R H00R 120.0 . . ?
C00N C00S C00O 119.29(13) . . ?
C00N C00S H00S 120.4 . . ?
C00O C00S H00S 120.4 . . ?
C00M C00T C00P 120.69(14) . . ?
C00M C00T H00T 119.7 . . ?
C00P C00T H00T 119.7 . . ?
C00Q C00U H00U 120.3 . . ?
C00R C00U C00Q 119.49(13) . . ?
C00R C00U H00U 120.3 . . ?

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 C007 C008 C00F -8.58(14) . . . . ?
O001 C007 C008 C00J 168.33(11) . . . . ?
C002 C005 C007 O001 -56.02(13) . . . . ?
C002 C005 C007 C003 61.74(13) . . . . ?
C002 C005 C007 C008 -177.60(9) . . . . ?
C002 C005 C00D C00G -2.82(18) . . . . ?
C002 C006 C009 C00G -2.51(16) . . . . ?
C002 C006 C009 C00L 177.01(10) . . . . ?
C002 C00C C00I C00B 2.4(2) . . . . ?
C003 C007 C008 C00F -123.43(11) . . . . ?
C003 C007 C008 C00J 53.48(14) . . . . ?
C003 C00E C00Q C00U 0.2(2) . . . . ?
C003 C00H C00R C00U 0.4(2) . . . . ?
C004 C006 C009 C00G 177.64(10) . . . . ?
C004 C006 C009 C00L -2.85(16) . . . . ?
C004 C00A C00K C00L -1.10(18) . . . . ?
C004 C00A C00P C00T -0.06(18) . . . . ?
C004 C00B C00I C00C -1.34(19) . . . . ?
C004 C00B C00M C00T 0.22(18) . . . . ?
C005 C002 C006 C004 179.87(9) . . . . ?
C005 C002 C006 C009 0.01(16) . . . . ?
C005 C002 C00C C00I 178.06(11) . . . . ?
C005 C007 C008 C00F 113.42(12) . . . . ?
C005 C007 C008 C00J -69.67(14) . . . . ?
C005 C00D C00G C009 0.3(2) . . . . ?
C006 C002 C005 C007 -177.52(9) . . . . ?
C006 C002 C005 C00D 2.61(16) . . . . ?
C006 C002 C00C C00I -1.26(17) . . . . ?
C006 C004 C00A C00K -0.54(16) . . . . ?
C006 C004 C00A C00P 179.21(10) . . . . ?
C006 C004 C00B C00I -0.71(16) . . . . ?
C006 C004 C00B C00M -179.30(10) . . . . ?
C006 C009 C00G C00D 2.39(18) . . . . ?
C006 C009 C00L C00K 1.29(18) . . . . ?
C007 C003 C00E C00Q -174.24(11) . . . . ?
C007 C003 C00H C00R 173.84(11) . . . . ?
C007 C005 C00D C00G 177.31(11) . . . . ?
C007 C008 C00F C00N 177.44(11) . . . . ?
C007 C008 C00J C00O -177.65(12) . . . . ?
C008 C00F C00N C00S -0.03(19) . . . . ?
C008 C00J C00O C00S 0.4(2) . . . . ?
C00A C004 C006 C002 -177.36(10) . . . . ?
C00A C004 C006 C009 2.50(15) . . . . ?
C00A C004 C00B C00I 178.40(10) . . . . ?
C00A C004 C00B C00M -0.19(17) . . . . ?
C00A C00K C00L C009 0.73(19) . . . . ?
C00A C00P C00T C00M 0.1(2) . . . . ?
C00B C004 C006 C002 1.74(16) . . . . ?
C00B C004 C006 C009 -178.40(10) . . . . ?
C00B C004 C00A C00K -179.65(10) . . . . ?
C00B C004 C00A C00P 0.11(16) . . . . ?
C00B C00M C00T C00P -0.2(2) . . . . ?
C00C C002 C005 C007 3.17(17) . . . . ?
C00C C002 C005 C00D -176.70(11) . . . . ?
C00C C002 C006 C004 -0.78(16) . . . . ?
C00C C002 C006 C009 179.37(10) . . . . ?
C00D C005 C007 O001 123.84(11) . . . . ?
C00D C005 C007 C003 -118.40(12) . . . . ?
C00D C005 C007 C008 2.26(15) . . . . ?
C00E C003 C007 O001 -31.93(14) . . . . ?
C00E C003 C007 C005 -151.03(10) . . . . ?
C00E C003 C007 C008 83.88(12) . . . . ?
C00E C003 C00H C00R -1.25(18) . . . . ?
C00E C00Q C00U C00R -1.1(2) . . . . ?
C00F C008 C00J C00O -0.62(19) . . . . ?
C00F C00N C00S C00O -0.2(2) . . . . ?
C00G C009 C00L C00K -179.21(12) . . . . ?
C00H C003 C007 O001 153.08(11) . . . . ?
C00H C003 C007 C005 33.98(14) . . . . ?
C00H C003 C007 C008 -91.11(12) . . . . ?
C00H C003 C00E C00Q 0.91(18) . . . . ?
C00H C00R C00U C00Q 0.7(2) . . . . ?
C00I C00B C00M C00T -178.30(12) . . . . ?
C00J C008 C00F C00N 0.41(17) . . . . ?
C00J C00O C00S C00N 0.0(2) . . . . ?
C00K C00A C00P C00T 179.69(12) . . . . ?
C00L C009 C00G C00D -177.11(12) . . . . ?
C00M C00B C00I C00C 177.20(12) . . . . ?
C00P C00A C00K C00L 179.15(11) . . . . ?

_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
;
####################################################################### 
# 
# 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_Pyrene
_database_code_depnum_ccdc_archive 'CCDC 1942289'
loop_
_audit_author_name
_audit_author_address
sumin
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-02-23
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10'
_chemical_formula_sum            'C16 H10'
_chemical_formula_weight         202.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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/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                   8.3726(3)
_cell_length_b                   9.1301(3)
_cell_length_c                   13.5283(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.281(4)
_cell_angle_gamma                90
_cell_volume                     1017.54(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3552
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      60.0790
_cell_measurement_theta_min      4.6660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63260
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7374
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.428
_diffrn_reflns_theta_min         4.667
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      6.00 105.00   0.50    0.26    --   70.46-112.00 -80.00  198
  2  ω      0.00  86.00   0.50    0.26    --   70.46 -57.00 -90.00  172
  3  ω     15.00  70.00   0.50    0.07    --   -3.12  57.00-150.00  110
  4  ω     87.00 112.00   0.50    0.26    --   70.46 112.00  12.00   50
  5  ω      1.00  85.00   0.50    0.26    --   70.46 -38.00 -90.00  168
  6  ω     -5.00  24.00   0.50    0.07    --   -3.12 -99.00  30.00   58
  7  ω     -6.00  27.00   0.50    0.07    --   -3.12 -99.00 120.00   66
  8  ω    -14.00  12.00   0.50    0.07    --   -3.12 -99.00-120.00   52
  9  ω   -118.00 -93.00   0.50    0.26    --  -76.71-112.00 -80.00   50
 10  ω   -150.00 -79.00   0.50    0.26    --  -76.71-125.00 -30.00  142
 11  ω   -146.00 -90.00   0.50    0.26    --  -76.71 -99.00  30.00  112
 12  ω   -135.00 -89.00   0.50    0.26    --  -76.71 -99.00 120.00   92
 13  ω    -90.00 -22.00   0.50    0.26    --  -76.71 112.00  12.00  136
 14  ω   -137.00-112.00   0.50    0.26    --  -76.71 -99.00-180.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0773737000
_diffrn_orient_matrix_UB_12      -0.1197458000
_diffrn_orient_matrix_UB_13      -0.0410561000
_diffrn_orient_matrix_UB_21      -0.1338575000
_diffrn_orient_matrix_UB_22      0.0796127000
_diffrn_orient_matrix_UB_23      -0.0303763000
_diffrn_orient_matrix_UB_31      0.0498745000
_diffrn_orient_matrix_UB_32      0.0287663000
_diffrn_orient_matrix_UB_33      -0.0867761000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1735
_reflns_number_total             2260
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.081
_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)+(0.0617P)²+0.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1138
_refine_ls_wR_factor_ref         0.1226
_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:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
;
_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
C1 C 0.37267(14) 0.49661(12) 0.27064(8) 0.0242(3) Uani 1 1 d . . . . .
C2 C 0.36866(12) 0.39546(11) 0.34987(8) 0.0208(2) Uani 1 1 d . . . . .
C3 C 0.51476(13) 0.35920(12) 0.41696(8) 0.0214(2) Uani 1 1 d . . . . .
C4 C 0.66423(13) 0.42333(12) 0.40384(8) 0.0246(3) Uani 1 1 d . . . . .
C5 C 0.80562(14) 0.38455(13) 0.47010(9) 0.0298(3) Uani 1 1 d . . . . .
H5 H 0.904143 0.425781 0.462232 0.036 Uiso 1 1 calc R U . . .
C6 C 0.80162(15) 0.28600(14) 0.54711(9) 0.0333(3) Uani 1 1 d . . . . .
H6 H 0.897161 0.262194 0.590572 0.040 Uiso 1 1 calc R U . . .
C7 C 0.65683(15) 0.22236(13) 0.56023(9) 0.0302(3) Uani 1 1 d . . . . .
H7 H 0.656042 0.155986 0.612284 0.036 Uiso 1 1 calc R U . . .
C8 C 0.51163(14) 0.25696(12) 0.49590(8) 0.0244(3) Uani 1 1 d . . . . .
C9 C 0.35890(15) 0.19318(13) 0.50637(9) 0.0285(3) Uani 1 1 d . . . . .
H9 H 0.355094 0.127051 0.558187 0.034 Uiso 1 1 calc R U . . .
C10 C 0.22087(14) 0.22695(13) 0.44280(8) 0.0276(3) Uani 1 1 d . . . . .
H10 H 0.124043 0.183389 0.451722 0.033 Uiso 1 1 calc R U . . .
C11 C 0.21954(13) 0.32863(12) 0.36154(8) 0.0241(3) Uani 1 1 d . . . . .
C12 C 0.07890(13) 0.36494(13) 0.29367(9) 0.0289(3) Uani 1 1 d . . . . .
H12 H -0.018951 0.320559 0.299524 0.035 Uiso 1 1 calc R U . . .
C13 C 0.08304(15) 0.46581(13) 0.21797(9) 0.0315(3) Uani 1 1 d . . . . .
H13 H -0.012421 0.490025 0.174568 0.038 Uiso 1 1 calc R U . . .
C14 C 0.22775(14) 0.53136(13) 0.20593(8) 0.0294(3) Uani 1 1 d . . . . .
H14 H 0.228535 0.598848 0.154524 0.035 Uiso 1 1 calc R U . . .
C15 C 0.66425(14) 0.52472(13) 0.32288(9) 0.0285(3) Uani 1 1 d . . . . .
H15 H 0.761421 0.567419 0.313761 0.034 Uiso 1 1 calc R U . . .
C16 C 0.52585(15) 0.55925(13) 0.25973(9) 0.0285(3) Uani 1 1 d . . . . .
H16 H 0.529726 0.625244 0.207840 0.034 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 1.4198(15) . ?
C1 C14 1.4001(15) . ?
C1 C16 1.4358(16) . ?
C2 C3 1.4260(14) . ?
C2 C11 1.4235(15) . ?
C3 C4 1.4212(15) . ?
C3 C8 1.4221(15) . ?
C4 C5 1.3969(16) . ?
C4 C15 1.4341(16) . ?
C5 H5 0.9300 . ?
C5 C6 1.3815(18) . ?
C6 H6 0.9300 . ?
C6 C7 1.3840(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.3991(15) . ?
C8 C9 1.4350(16) . ?
C9 H9 0.9300 . ?
C9 C10 1.3474(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.4374(16) . ?
C11 C12 1.3977(15) . ?
C12 H12 0.9300 . ?
C12 C13 1.3823(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3867(17) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.3485(16) . ?
C16 H16 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 C16 118.60(10) . . ?
C14 C1 C2 119.00(10) . . ?
C14 C1 C16 122.40(10) . . ?
C1 C2 C3 119.89(10) . . ?
C1 C2 C11 120.12(10) . . ?
C11 C2 C3 119.98(10) . . ?
C4 C3 C2 119.96(10) . . ?
C4 C3 C8 119.93(10) . . ?
C8 C3 C2 120.11(10) . . ?
C3 C4 C15 118.78(10) . . ?
C5 C4 C3 118.66(10) . . ?
C5 C4 C15 122.56(10) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.15(11) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.65(11) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.61(11) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C9 118.47(10) . . ?
C7 C8 C3 119.00(11) . . ?
C7 C8 C9 122.53(11) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.47(11) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.65(10) . . ?
C11 C10 H10 119.2 . . ?
C2 C11 C10 118.32(10) . . ?
C12 C11 C2 118.57(10) . . ?
C12 C11 C10 123.11(10) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.01(11) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.83(11) . . ?
C14 C13 H13 119.6 . . ?
C1 C14 H14 119.8 . . ?
C13 C14 C1 120.44(11) . . ?
C13 C14 H14 119.8 . . ?
C4 C15 H15 119.4 . . ?
C16 C15 C4 121.17(11) . . ?
C16 C15 H15 119.4 . . ?
C1 C16 H16 119.2 . . ?
C15 C16 C1 121.60(11) . . ?
C15 C16 H16 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 C4 -0.57(15) . . . . ?
C1 C2 C3 C8 -179.44(9) . . . . ?
C1 C2 C11 C10 -179.95(9) . . . . ?
C1 C2 C11 C12 -0.02(16) . . . . ?
C2 C1 C14 C13 -1.20(17) . . . . ?
C2 C1 C16 C15 -0.31(17) . . . . ?
C2 C3 C4 C5 -179.34(9) . . . . ?
C2 C3 C4 C15 0.36(15) . . . . ?
C2 C3 C8 C7 179.50(9) . . . . ?
C2 C3 C8 C9 -0.51(15) . . . . ?
C2 C11 C12 C13 -1.35(17) . . . . ?
C3 C2 C11 C10 0.97(15) . . . . ?
C3 C2 C11 C12 -179.10(9) . . . . ?
C3 C4 C5 C6 -0.02(17) . . . . ?
C3 C4 C15 C16 -0.13(17) . . . . ?
C3 C8 C9 C10 0.76(17) . . . . ?
C4 C3 C8 C7 0.64(16) . . . . ?
C4 C3 C8 C9 -179.37(9) . . . . ?
C4 C5 C6 C7 0.36(17) . . . . ?
C4 C15 C16 C1 0.11(18) . . . . ?
C5 C4 C15 C16 179.56(11) . . . . ?
C5 C6 C7 C8 -0.19(17) . . . . ?
C6 C7 C8 C3 -0.31(16) . . . . ?
C6 C7 C8 C9 179.70(10) . . . . ?
C7 C8 C9 C10 -179.25(11) . . . . ?
C8 C3 C4 C5 -0.47(16) . . . . ?
C8 C3 C4 C15 179.23(9) . . . . ?
C8 C9 C10 C11 -0.13(18) . . . . ?
C9 C10 C11 C2 -0.74(16) . . . . ?
C9 C10 C11 C12 179.33(11) . . . . ?
C10 C11 C12 C13 178.58(10) . . . . ?
C11 C2 C3 C4 178.51(9) . . . . ?
C11 C2 C3 C8 -0.35(15) . . . . ?
C11 C12 C13 C14 1.46(18) . . . . ?
C12 C13 C14 C1 -0.15(18) . . . . ?
C14 C1 C2 C3 -179.65(9) . . . . ?
C14 C1 C2 C11 1.27(16) . . . . ?
C14 C1 C16 C15 179.88(11) . . . . ?
C15 C4 C5 C6 -179.71(10) . . . . ?
C16 C1 C2 C3 0.54(15) . . . . ?
C16 C1 C2 C11 -178.54(9) . . . . ?
C16 C1 C14 C13 178.61(10) . . . . ?

_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 1.725
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_TAM-An
_database_code_depnum_ccdc_archive 'CCDC 1985822'
loop_
_audit_author_name
_audit_author_address
sumin
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2020-02-23 deposited with the CCDC.	2020-06-05 downloaded from the CCDC.
;
_audit_creation_date             2020-02-22
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H20 O'
_chemical_formula_sum            'C27 H20 O'
_chemical_formula_weight         360.43
_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 0.0147 0.0070 '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 0.0412 0.0250 '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                   11.6292(4)
_cell_length_b                   19.6591(6)
_cell_length_c                   8.4982(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.289(3)
_cell_angle_gamma                90
_cell_volume                     1917.38(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6230
_cell_measurement_temperature    253(6)
_cell_measurement_theta_max      59.4790
_cell_measurement_theta_min      3.3610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.461
_diffrn_reflns_theta_min         3.348
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      253(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  48.00   0.50    0.39    --   -2.66  77.00  -5.00   60
  2  ω    -24.00   9.00   0.50    0.39    --   -2.66  77.00  -5.00   66
  3  ω    101.00 142.00   0.50    1.56    --   71.40 125.00  30.00   82
  4  ω     37.00  63.00   0.50    1.56    --   71.40 -77.00-132.00   52
  5  ω    -13.00  17.00   0.50    0.39    --   -2.66 -77.00-132.00   60
  6  ω    -48.00 -21.00   0.50    0.39    --   -2.66 -77.00-132.00   54
  7  ω   -128.00 -54.00   0.50    1.56    --  -76.71 -77.00-132.00  148
  8  ω   -134.00 -89.00   0.50    1.56    --  -76.71 -99.00 -60.00   90
  9  ω   -145.00 -84.00   0.50    1.56    --  -76.71-125.00  30.00  122
 10  ω   -150.00 -89.00   0.50    1.56    --  -76.71 -57.00 120.00  122
 11  ω   -145.00 -88.00   0.50    1.56    --  -76.71 -99.00   0.00  114
 12  ω   -148.00 -90.00   0.50    1.56    --  -76.71-125.00 -90.00  116
 13  ω     -4.00  22.00   0.50    0.39    --   -2.66 -99.00  90.00   52
 14  ω   -100.00  -4.00   0.50    1.56    --  -76.71  77.00  -5.00  192
 15  ω   -144.00 -97.00   0.50    1.56    --  -76.71 -99.00 150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0937459000
_diffrn_orient_matrix_UB_12      -0.0210262000
_diffrn_orient_matrix_UB_13      -0.1009008000
_diffrn_orient_matrix_UB_21      -0.0607656000
_diffrn_orient_matrix_UB_22      0.0530452000
_diffrn_orient_matrix_UB_23      0.0417258000
_diffrn_orient_matrix_UB_31      0.0335855000
_diffrn_orient_matrix_UB_32      0.0372435000
_diffrn_orient_matrix_UB_33      -0.1165226000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3154
_reflns_number_total             4270
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.126
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.0019(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   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.048
_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)+(0.0500P)²+0.2058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1176
_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), C10(H10), C4(H4), C16(H16), C3(H3), C12(H12), C18(H18),
 C22(H22), C19(H19), C15(H15), C00L(H00L), C26(H26), C20(H20), C13(H13),
 C14(H14), C24(H24), C23(H23), C25(H25)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.77308(12) 0.28489(5) 1.02714(14) 0.0734(3) Uani 1 1 d . . . . .
C6 C 0.49002(10) 0.35503(6) 0.59805(15) 0.0438(3) Uani 1 1 d . . . . .
C7 C 0.60204(11) 0.36250(6) 0.69389(15) 0.0459(3) Uani 1 1 d . . . . .
H7 H 0.662667 0.380877 0.648412 0.055 Uiso 1 1 calc R U . . .
C2 C 0.62254(11) 0.34352(6) 0.84965(15) 0.0469(3) Uani 1 1 d . . . . .
C5 C 0.39734(11) 0.32600(6) 0.66866(15) 0.0467(3) Uani 1 1 d . . . . .
C8 C 0.46702(11) 0.37488(7) 0.43908(15) 0.0487(3) Uani 1 1 d . . . . .
H8 H 0.526926 0.393427 0.392385 0.058 Uiso 1 1 calc R U . . .
C21 C 0.83816(11) 0.37293(6) 0.87059(15) 0.0498(3) Uani 1 1 d . . . . .
C17 C 0.72802(12) 0.39959(6) 1.09672(15) 0.0494(3) Uani 1 1 d . . . . .
C11 C 0.35678(11) 0.36783(6) 0.34747(15) 0.0486(3) Uani 1 1 d . . . . .
C00A C 0.73996(12) 0.35088(6) 0.95928(16) 0.0507(3) Uani 1 1 d . . . . .
C9 C 0.26429(11) 0.33915(7) 0.41845(16) 0.0512(3) Uani 1 1 d . . . . .
C10 C 0.28755(12) 0.31868(7) 0.57718(17) 0.0537(3) Uani 1 1 d . . . . .
H10 H 0.227930 0.299552 0.623458 0.064 Uiso 1 1 calc R U . . .
C4 C 0.42194(13) 0.30689(7) 0.83211(16) 0.0567(4) Uani 1 1 d . . . . .
H4 H 0.363035 0.288043 0.880307 0.068 Uiso 1 1 calc R U . . .
C16 C 0.65542(13) 0.45586(7) 1.07402(17) 0.0581(4) Uani 1 1 d . . . . .
H16 H 0.611240 0.463516 0.974243 0.070 Uiso 1 1 calc R U . . .
C3 C 0.52860(13) 0.31548(7) 0.91855(16) 0.0565(3) Uani 1 1 d . . . . .
H3 H 0.541499 0.302914 1.025455 0.068 Uiso 1 1 calc R U . . .
C12 C 0.33276(13) 0.38745(8) 0.18456(17) 0.0613(4) Uani 1 1 d . . . . .
H12 H 0.391937 0.406133 0.136624 0.074 Uiso 1 1 calc R U . . .
C18 C 0.79200(13) 0.38968(8) 1.24693(17) 0.0615(4) Uani 1 1 d . . . . .
H18 H 0.841854 0.352538 1.265806 0.074 Uiso 1 1 calc R U . . .
C22 C 0.87525(14) 0.43953(7) 0.86533(18) 0.0637(4) Uani 1 1 d . . . . .
H22 H 0.839323 0.473200 0.917011 0.076 Uiso 1 1 calc R U . . .
C19 C 0.64742(14) 0.50080(8) 1.19677(18) 0.0656(4) Uani 1 1 d . . . . .
H19 H 0.598790 0.538506 1.178677 0.079 Uiso 1 1 calc R U . . .
C15 C 0.15270(13) 0.33194(8) 0.3223(2) 0.0680(4) Uani 1 1 d . . . . .
H15 H 0.091514 0.313577 0.366646 0.082 Uiso 1 1 calc R U . . .
C00L C 0.71073(14) 0.49005(9) 1.34473(19) 0.0670(4) Uani 1 1 d . . . . .
H00L H 0.705051 0.520145 1.427558 0.080 Uiso 1 1 calc R U . . .
C26 C 0.89361(13) 0.32463(8) 0.79071(19) 0.0654(4) Uani 1 1 d . . . . .
H26 H 0.870071 0.279435 0.791545 0.078 Uiso 1 1 calc R U . . .
C20 C 0.78218(15) 0.43490(9) 1.36979(17) 0.0705(4) Uani 1 1 d . . . . .
H20 H 0.825012 0.427393 1.470511 0.085 Uiso 1 1 calc R U . . .
C13 C 0.22499(14) 0.37943(9) 0.0976(2) 0.0714(4) Uani 1 1 d . . . . .
H13 H 0.211085 0.392575 -0.008867 0.086 Uiso 1 1 calc R U . . .
C14 C 0.13437(14) 0.35136(9) 0.1678(2) 0.0757(5) Uani 1 1 d . . . . .
H14 H 0.060870 0.346074 0.107079 0.091 Uiso 1 1 calc R U . . .
C24 C 1.01970(14) 0.40817(10) 0.7080(2) 0.0726(5) Uani 1 1 d . . . . .
H24 H 1.081088 0.419733 0.655279 0.087 Uiso 1 1 calc R U . . .
C23 C 0.96524(15) 0.45687(9) 0.78411(19) 0.0720(4) Uani 1 1 d . . . . .
H23 H 0.988771 0.502011 0.781399 0.086 Uiso 1 1 calc R U . . .
C25 C 0.98265(14) 0.34218(10) 0.7103(2) 0.0778(5) Uani 1 1 d . . . . .
H25 H 1.018111 0.308870 0.656951 0.093 Uiso 1 1 calc R U . . .
H1 H 0.722(4) 0.261(2) 1.020(5) 0.26(2) Uiso 1 1 d . . . . .


_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 C00A 1.4465(15) . ?
O1 H1 0.75(4) . ?
C6 C7 1.4281(17) . ?
C6 C5 1.4338(17) . ?
C6 C8 1.3901(18) . ?
C7 H7 0.9300 . ?
C7 C2 1.3589(17) . ?
C2 C00A 1.5306(18) . ?
C2 C3 1.4305(19) . ?
C5 C10 1.3910(18) . ?
C5 C4 1.4227(19) . ?
C8 H8 0.9300 . ?
C8 C11 1.3953(17) . ?
C21 C00A 1.529(2) . ?
C21 C22 1.3815(19) . ?
C21 C26 1.3854(19) . ?
C17 C00A 1.5338(18) . ?
C17 C16 1.3861(18) . ?
C17 C18 1.3837(18) . ?
C11 C9 1.4311(18) . ?
C11 C12 1.4208(19) . ?
C9 C10 1.392(2) . ?
C9 C15 1.4245(19) . ?
C10 H10 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.346(2) . ?
C16 H16 0.9300 . ?
C16 C19 1.3815(19) . ?
C3 H3 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.357(2) . ?
C18 H18 0.9300 . ?
C18 C20 1.390(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(2) . ?
C19 H19 0.9300 . ?
C19 C00L 1.367(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.352(2) . ?
C00L H00L 0.9300 . ?
C00L C20 1.362(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.373(2) . ?
C20 H20 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.405(2) . ?
C14 H14 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.367(2) . ?
C24 C25 1.368(2) . ?
C23 H23 0.9300 . ?
C25 H25 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
C00A O1 H1 112(3) . . ?
C7 C6 C5 118.71(11) . . ?
C8 C6 C7 122.68(11) . . ?
C8 C6 C5 118.61(12) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 C6 121.85(12) . . ?
C2 C7 H7 119.1 . . ?
C7 C2 C00A 124.47(12) . . ?
C7 C2 C3 118.63(12) . . ?
C3 C2 C00A 116.90(11) . . ?
C10 C5 C6 119.43(12) . . ?
C10 C5 C4 122.69(12) . . ?
C4 C5 C6 117.87(12) . . ?
C6 C8 H8 119.0 . . ?
C6 C8 C11 121.98(12) . . ?
C11 C8 H8 119.0 . . ?
C22 C21 C00A 123.13(12) . . ?
C22 C21 C26 117.47(14) . . ?
C26 C21 C00A 119.40(12) . . ?
C16 C17 C00A 121.35(11) . . ?
C18 C17 C00A 120.88(12) . . ?
C18 C17 C16 117.75(13) . . ?
C8 C11 C9 119.30(12) . . ?
C8 C11 C12 122.35(13) . . ?
C12 C11 C9 118.34(12) . . ?
O1 C00A C2 108.17(11) . . ?
O1 C00A C21 106.19(11) . . ?
O1 C00A C17 107.90(10) . . ?
C2 C00A C17 109.94(10) . . ?
C21 C00A C2 113.00(10) . . ?
C21 C00A C17 111.41(10) . . ?
C10 C9 C11 118.73(12) . . ?
C10 C9 C15 122.93(13) . . ?
C15 C9 C11 118.34(13) . . ?
C5 C10 C9 121.94(12) . . ?
C5 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C5 C4 H4 119.3 . . ?
C3 C4 C5 121.46(12) . . ?
C3 C4 H4 119.3 . . ?
C17 C16 H16 119.4 . . ?
C19 C16 C17 121.27(13) . . ?
C19 C16 H16 119.4 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.48(12) . . ?
C4 C3 H3 119.3 . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.18(15) . . ?
C13 C12 H12 119.4 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C20 120.38(14) . . ?
C20 C18 H18 119.8 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.93(14) . . ?
C23 C22 H22 119.5 . . ?
C16 C19 H19 119.9 . . ?
C00L C19 C16 120.25(14) . . ?
C00L C19 H19 119.9 . . ?
C9 C15 H15 119.5 . . ?
C14 C15 C9 121.02(15) . . ?
C14 C15 H15 119.5 . . ?
C19 C00L H00L 120.3 . . ?
C20 C00L C19 119.43(14) . . ?
C20 C00L H00L 120.3 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.29(15) . . ?
C25 C26 H26 119.4 . . ?
C18 C20 H20 119.5 . . ?
C00L C20 C18 120.92(14) . . ?
C00L C20 H20 119.5 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.32(15) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.79(15) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.08(16) . . ?
C25 C24 H24 120.5 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.54(16) . . ?
C24 C23 H23 119.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.66(15) . . ?
C24 C25 H25 119.7 . . ?

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 C7 C2 C00A -179.28(11) . . . . ?
C6 C7 C2 C3 -0.17(18) . . . . ?
C6 C5 C10 C9 -0.42(19) . . . . ?
C6 C5 C4 C3 -0.1(2) . . . . ?
C6 C8 C11 C9 -0.19(19) . . . . ?
C6 C8 C11 C12 -179.45(12) . . . . ?
C7 C6 C5 C10 179.68(11) . . . . ?
C7 C6 C5 C4 0.77(17) . . . . ?
C7 C6 C8 C11 -179.38(12) . . . . ?
C7 C2 C00A O1 -125.22(13) . . . . ?
C7 C2 C00A C21 -7.96(17) . . . . ?
C7 C2 C00A C17 117.19(14) . . . . ?
C7 C2 C3 C4 0.9(2) . . . . ?
C5 C6 C7 C2 -0.63(18) . . . . ?
C5 C6 C8 C11 0.48(19) . . . . ?
C5 C4 C3 C2 -0.7(2) . . . . ?
C8 C6 C7 C2 179.22(12) . . . . ?
C8 C6 C5 C10 -0.18(18) . . . . ?
C8 C6 C5 C4 -179.09(12) . . . . ?
C8 C11 C9 C10 -0.40(18) . . . . ?
C8 C11 C9 C15 -179.51(12) . . . . ?
C8 C11 C12 C13 179.34(14) . . . . ?
C21 C22 C23 C24 -0.3(2) . . . . ?
C21 C26 C25 C24 0.5(3) . . . . ?
C17 C16 C19 C00L -0.7(2) . . . . ?
C17 C18 C20 C00L -0.7(2) . . . . ?
C11 C9 C10 C5 0.71(19) . . . . ?
C11 C9 C15 C14 0.3(2) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C00A C2 C3 C4 -179.96(12) . . . . ?
C00A C21 C22 C23 179.57(13) . . . . ?
C00A C21 C26 C25 -179.63(14) . . . . ?
C00A C17 C16 C19 -178.04(13) . . . . ?
C00A C17 C18 C20 178.73(13) . . . . ?
C9 C11 C12 C13 0.1(2) . . . . ?
C9 C15 C14 C13 -0.2(2) . . . . ?
C10 C5 C4 C3 -178.98(13) . . . . ?
C10 C9 C15 C14 -178.79(14) . . . . ?
C4 C5 C10 C9 178.44(12) . . . . ?
C16 C17 C00A O1 -153.68(13) . . . . ?
C16 C17 C00A C2 -35.92(17) . . . . ?
C16 C17 C00A C21 90.14(15) . . . . ?
C16 C17 C18 C20 0.4(2) . . . . ?
C16 C19 C00L C20 0.4(2) . . . . ?
C3 C2 C00A O1 55.66(15) . . . . ?
C3 C2 C00A C21 172.91(11) . . . . ?
C3 C2 C00A C17 -61.93(14) . . . . ?
C12 C11 C9 C10 178.89(12) . . . . ?
C12 C11 C9 C15 -0.22(18) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C18 C17 C00A O1 28.04(18) . . . . ?
C18 C17 C00A C2 145.80(13) . . . . ?
C18 C17 C00A C21 -88.15(15) . . . . ?
C18 C17 C16 C19 0.3(2) . . . . ?
C22 C21 C00A O1 -143.46(13) . . . . ?
C22 C21 C00A C2 98.12(15) . . . . ?
C22 C21 C00A C17 -26.23(17) . . . . ?
C22 C21 C26 C25 0.5(2) . . . . ?
C19 C00L C20 C18 0.3(2) . . . . ?
C15 C9 C10 C5 179.77(12) . . . . ?
C26 C21 C00A O1 36.65(16) . . . . ?
C26 C21 C00A C2 -81.77(14) . . . . ?
C26 C21 C00A C17 153.88(12) . . . . ?
C26 C21 C22 C23 -0.5(2) . . . . ?
C23 C24 C25 C26 -1.3(3) . . . . ?
C25 C24 C23 C22 1.3(2) . . . . ?

_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 1.471
_oxdiff_exptl_absorpt_empirical_full_min 0.755
