# Electronic Supplementary Material (ESI) for Materials Horizons.
# 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_A00
_database_code_depnum_ccdc_archive 'CCDC 2109297'
loop_
_audit_author_name
_audit_author_address
'Enomoto Riku'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H26'
_chemical_formula_sum            'C40 H26'
_exptl_crystal_recrystallization_method 'Sublimation (as-supplied material)'
_chemical_melting_point          526

_exptl_crystal_description       plate
_exptl_crystal_colour            'colorless and transparent'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         506.61

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   18.9032(3)
_cell_length_b                   7.4490(1)
_cell_length_c                   38.5591(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.9530(10)
_cell_angle_gamma                90
_cell_volume                     5389.57(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    30066
_cell_measurement_theta_min      4.621
_cell_measurement_theta_max      76.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.536
_shelx_estimated_absorpt_T_min   0.910
_shelx_estimated_absorpt_T_max   0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_T_max  0.948
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            30066
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         4.621
_diffrn_reflns_theta_max         76.418
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5517
_reflns_number_gt                4738
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+1.9890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00031(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5517
_refine_ls_number_parameters     572
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0884
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.21763(5) 0.27715(13) 0.34752(3) 0.0254(2) Uani 1 1 d . . . . .
C12 C 0.24863(5) 0.39269(12) 0.32479(2) 0.0245(2) Uani 1 1 d . . . . .
C13 C 0.23092(5) 0.38383(13) 0.28761(3) 0.0287(2) Uani 1 1 d . . . . .
H13 H 0.196684 0.298628 0.277932 0.034 Uiso 1 1 calc R U . . .
C14 C 0.26208(6) 0.49482(14) 0.26590(3) 0.0308(2) Uani 1 1 d . . . . .
H14 H 0.249820 0.485156 0.241338 0.037 Uiso 1 1 calc R U . . .
C15 C 0.31267(6) 0.62470(14) 0.27961(3) 0.0313(2) Uani 1 1 d . . . . .
H15 H 0.334357 0.701234 0.264254 0.038 Uiso 1 1 calc R U . . .
C16 C 0.33017(5) 0.63982(13) 0.31472(3) 0.0289(2) Uani 1 1 d . . . . .
H16 H 0.363370 0.729240 0.323587 0.035 Uiso 1 1 calc R U . . .
C17 C 0.29986(5) 0.52444(12) 0.33868(2) 0.0240(2) Uani 1 1 d . . . . .
C18 C 0.31944(5) 0.53756(12) 0.37497(2) 0.02241(19) Uani 1 1 d . . . . .
C19 C 0.28974(5) 0.41921(12) 0.39766(2) 0.02187(19) Uani 1 1 d . . . . .
C20 C 0.31023(5) 0.42399(13) 0.43463(2) 0.0239(2) Uani 1 1 d . . . . .
H20 H 0.344332 0.509818 0.444178 0.029 Uiso 1 1 calc R U . . .
C21 C 0.28165(5) 0.30763(13) 0.45632(2) 0.0255(2) Uani 1 1 d . . . . .
H21 H 0.296459 0.312213 0.480738 0.031 Uiso 1 1 calc R U . . .
C22 C 0.22993(5) 0.17947(13) 0.44281(3) 0.0274(2) Uani 1 1 d . . . . .
H22 H 0.210080 0.099633 0.458239 0.033 Uiso 1 1 calc R U . . .
C23 C 0.20867(5) 0.17052(13) 0.40784(3) 0.0259(2) Uani 1 1 d . . . . .
H23 H 0.173797 0.084574 0.399197 0.031 Uiso 1 1 calc R U . . .
C24 C 0.23784(5) 0.28813(12) 0.38381(2) 0.0233(2) Uani 1 1 d . . . . .
C25 C 0.37161(5) 0.67915(13) 0.38872(2) 0.0229(2) Uani 1 1 d . . . . .
C26 C 0.44434(5) 0.64717(15) 0.39326(3) 0.0382(3) Uani 1 1 d . . . . .
H26 H 0.461608 0.530103 0.389290 0.046 Uiso 1 1 calc R U . . .
C27 C 0.49229(6) 0.78347(15) 0.40351(3) 0.0355(3) Uani 1 1 d . . . . .
H27A H 0.541072 0.750323 0.407956 0.043 Uiso 0.5084(10) 1 calc R U P A 1
H27B H 0.542322 0.764229 0.405902 0.047(7) Uiso 0.4916(10) 1 calc R . P A -2
C1A C 0.16937(14) 0.1310(3) 0.33292(7) 0.0234(5) Uani 0.720(2) 1 d . U P B 1
C2A C 0.09755(10) 0.1630(3) 0.32480(4) 0.0305(4) Uani 0.720(2) 1 d . . P B 1
H2A H 0.079079 0.278527 0.329011 0.037 Uiso 0.720(2) 1 calc R U P B 1
C3A C 0.05064(13) 0.0268(4) 0.31029(6) 0.0312(5) Uani 0.720(2) 1 d . . P B 1
C4A C -0.02373(10) 0.0577(3) 0.30252(5) 0.0480(5) Uani 0.720(2) 1 d . . P B 1
H4A H -0.042445 0.173420 0.306303 0.058 Uiso 0.720(2) 1 calc R U P B 1
C5A C -0.06844(13) -0.0755(4) 0.28979(7) 0.0542(6) Uani 0.720(2) 1 d . . P B 1
H5A H -0.118178 -0.052433 0.285652 0.065 Uiso 0.720(2) 1 calc R U P B 1
C6A C -0.0429(3) -0.2455(9) 0.2827(2) 0.0449(11) Uani 0.720(2) 1 d . U P B 1
H6A H -0.074817 -0.336321 0.273126 0.054 Uiso 0.720(2) 1 calc R U P B 1
C7A C 0.02956(12) -0.2807(3) 0.28964(5) 0.0392(5) Uani 0.720(2) 1 d . . P B 1
H7A H 0.046832 -0.396767 0.284905 0.047 Uiso 0.720(2) 1 calc R U P B 1
C8A C 0.0787(2) -0.1464(4) 0.30376(10) 0.0271(7) Uani 0.720(2) 1 d . . P B 1
C9A C 0.15162(7) -0.17485(18) 0.31194(3) 0.0276(3) Uani 0.720(2) 1 d . . P B 1
H9A H 0.171041 -0.289179 0.307636 0.033 Uiso 0.720(2) 1 calc R U P B 1
C10A C 0.19581(9) -0.04169(19) 0.32603(4) 0.0248(3) Uani 0.720(2) 1 d . . P B 1
H10A H 0.245316 -0.065419 0.331328 0.030 Uiso 0.720(2) 1 calc R U P B 1
C1B C 0.1488(3) 0.1736(10) 0.3318(2) 0.0250(14) Uani 0.280(2) 1 d . U P B 2
C2B C 0.1534(2) -0.0001(5) 0.32366(9) 0.0258(9) Uani 0.280(2) 1 d . . P B 2
H2B H 0.197489 -0.062427 0.327586 0.031 Uiso 0.280(2) 1 calc R U P B 2
C3B C 0.0883(7) -0.0912(12) 0.3085(2) 0.0309(18) Uani 0.280(2) 1 d . . P B 2
C4B C 0.0935(3) -0.2786(7) 0.30041(11) 0.0396(11) Uani 0.280(2) 1 d . . P B 2
H4B H 0.137942 -0.339174 0.304736 0.047 Uiso 0.280(2) 1 calc R U P B 2
C5B C 0.0344(4) -0.3678(9) 0.28650(18) 0.0531(16) Uani 0.280(2) 1 d . . P B 2
H5B H 0.037549 -0.489582 0.279561 0.064 Uiso 0.280(2) 1 calc R U P B 2
C6B C -0.0282(10) -0.283(3) 0.2826(7) 0.053(4) Uani 0.280(2) 1 d . U P B 2
H6B H -0.069884 -0.351763 0.275599 0.064 Uiso 0.280(2) 1 calc R U P B 2
C7B C -0.0356(3) -0.1002(11) 0.28832(17) 0.0526(16) Uani 0.280(2) 1 d . U P B 2
H7B H -0.080476 -0.043211 0.282672 0.063 Uiso 0.280(2) 1 calc R U P B 2
C8B C 0.0255(3) 0.0020(10) 0.30286(17) 0.0341(15) Uani 0.280(2) 1 d . . P B 2
C9B C 0.0239(2) 0.1815(6) 0.31092(14) 0.0482(13) Uani 0.280(2) 1 d . . P B 2
H9B H -0.019594 0.245636 0.306189 0.058 Uiso 0.280(2) 1 calc R U P B 2
C10B C 0.0830(2) 0.2693(8) 0.32548(14) 0.0465(12) Uani 0.280(2) 1 d . . P B 2
H10B H 0.080688 0.392740 0.331420 0.056 Uiso 0.280(2) 1 calc R U P B 2
C28A C 0.4778(4) 0.9481(12) 0.4076(2) 0.0222(11) Uani 0.5084(10) 1 d . U P A 1
C29A C 0.4037(2) 0.9900(5) 0.39943(8) 0.0247(7) Uani 0.5084(10) 1 d . . P A 1
H29A H 0.388514 1.111501 0.399842 0.030 Uiso 0.5084(10) 1 calc R U P A 1
C30A C 0.3535(3) 0.8551(11) 0.39092(14) 0.0254(9) Uani 0.5084(10) 1 d . . P A 1
H30A H 0.304632 0.887410 0.386459 0.030 Uiso 0.5084(10) 1 calc R U P A 1
C31A C 0.5305(2) 1.0953(6) 0.41358(10) 0.0218(7) Uani 0.5084(10) 1 d . . P A 1
C32A C 0.53838(13) 1.2139(3) 0.38754(6) 0.0257(5) Uani 0.5084(10) 1 d . . P A 1
H32 H 0.508288 1.205108 0.366012 0.031 Uiso 0.5084(10) 1 calc R U P A 1
C33A C 0.59034(13) 1.3492(3) 0.39197(7) 0.0289(5) Uani 0.5084(10) 1 d . . P A 1
H33 H 0.595739 1.429885 0.373390 0.035 Uiso 0.5084(10) 1 calc R U P A 1
C34A C 0.63323(14) 1.3650(4) 0.42305(8) 0.0287(5) Uani 0.5084(10) 1 d . . P A 1
H34 H 0.668272 1.456971 0.425900 0.034 Uiso 0.5084(10) 1 calc R U P A 1
C35A C 0.62601(10) 1.2462(3) 0.45094(5) 0.0255(4) Uani 0.5084(10) 1 d . . P A 1
C36A C 0.66862(10) 1.2639(3) 0.48374(5) 0.0302(4) Uani 0.5084(10) 1 d . . P A 1
H36 H 0.703849 1.355295 0.486905 0.036 Uiso 0.5084(10) 1 calc R U P A 1
C37A C 0.65955(11) 1.1511(3) 0.51074(5) 0.0312(4) Uani 0.5084(10) 1 d . . P A 1
H37 H 0.688123 1.165257 0.532596 0.037 Uiso 0.5084(10) 1 calc R U P A 1
C38A C 0.60791(10) 1.0136(3) 0.50633(5) 0.0286(4) Uani 0.5084(10) 1 d . . P A 1
H38 H 0.601679 0.936260 0.525310 0.034 Uiso 0.5084(10) 1 calc R U P A 1
C39A C 0.56675(10) 0.9909(3) 0.47495(5) 0.0252(4) Uani 0.5084(10) 1 d . . P A 1
H39 H 0.532716 0.896560 0.472301 0.030 Uiso 0.5084(10) 1 calc R U P A 1
C40A C 0.57409(9) 1.1063(2) 0.44624(5) 0.0223(4) Uani 0.5084(10) 1 d . . P A 1
C28B C 0.4612(3) 0.9622(11) 0.4106(2) 0.0185(10) Uani 0.4916(10) 1 d . U P A -2
C29B C 0.38971(19) 0.9823(5) 0.41071(9) 0.0251(7) Uani 0.4916(10) 1 d . . P A
-2
H29B H 0.371309 1.092078 0.418391 0.030 Uiso 0.4916(10) 1 calc R U P A -2
C30B C 0.3438(3) 0.8441(10) 0.39971(14) 0.0240(9) Uani 0.4916(10) 1 d . . P A
-2
H30B H 0.293794 0.859122 0.399476 0.029 Uiso 0.4916(10) 1 calc R U P A -2
C31B C 0.5127(2) 1.1125(7) 0.42141(11) 0.0233(7) Uani 0.4916(10) 1 d . . P A -2
C32B C 0.56168(13) 1.1575(4) 0.39880(7) 0.0277(5) Uani 0.4916(10) 1 d . . P A
-2
H32B H 0.562379 1.089720 0.377971 0.033 Uiso 0.4916(10) 1 calc R U P A -2
C33B C 0.61111(15) 1.3020(4) 0.40569(9) 0.0315(5) Uani 0.4916(10) 1 d . . P A
-2
H33B H 0.644413 1.328314 0.389814 0.038 Uiso 0.4916(10) 1 calc R U P A -2
C34B C 0.61000(14) 1.4020(3) 0.43533(8) 0.0324(5) Uani 0.4916(10) 1 d . . P A
-2
H34B H 0.643166 1.497312 0.440071 0.039 Uiso 0.4916(10) 1 calc R U P A -2
C35B C 0.56036(11) 1.3660(3) 0.45904(5) 0.0285(4) Uani 0.4916(10) 1 d . . P A
-2
C36B C 0.55697(12) 1.4741(3) 0.48909(6) 0.0349(5) Uani 0.4916(10) 1 d . . P A
-2
H36B H 0.588196 1.573855 0.493096 0.042 Uiso 0.4916(10) 1 calc R U P A -2
C37B C 0.51006(12) 1.4382(3) 0.51230(6) 0.0376(5) Uani 0.4916(10) 1 d . . P A
-2
H37B H 0.508133 1.513652 0.532034 0.045 Uiso 0.4916(10) 1 calc R U P A -2
C38B C 0.46434(11) 1.2887(3) 0.50696(5) 0.0334(5) Uani 0.4916(10) 1 d . . P A
-2
H38B H 0.432607 1.261703 0.523555 0.040 Uiso 0.4916(10) 1 calc R U P A -2
C39B C 0.46518(11) 1.1819(3) 0.47810(5) 0.0279(4) Uani 0.4916(10) 1 d . . P A
-2
H39B H 0.434045 1.081594 0.475004 0.033 Uiso 0.4916(10) 1 calc R U P A -2
C40B C 0.51188(10) 1.2187(2) 0.45268(5) 0.0240(4) Uani 0.4916(10) 1 d . . P A
-2


_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
C11 C12 1.4059(14) . ?
C11 C24 1.4076(13) . ?
C11 C1A 1.486(3) . ?
C11 C1B 1.570(7) . ?
C12 C13 1.4336(13) . ?
C12 C17 1.4360(13) . ?
C13 C14 1.3605(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.4169(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.3588(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.4314(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.4068(13) . ?
C18 C19 1.4060(13) . ?
C18 C25 1.4965(12) . ?
C19 C20 1.4316(13) . ?
C19 C24 1.4403(13) . ?
C20 C21 1.3608(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.4195(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.3611(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.4333(13) . ?
C23 H23 0.9500 . ?
C25 C30A 1.360(8) . ?
C25 C26 1.3853(14) . ?
C25 C30B 1.421(7) . ?
C26 C27 1.3863(15) . ?
C26 H26 0.9500 . ?
C27 C28A 1.271(9) . ?
C27 C28B 1.494(7) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C1A C2A 1.377(2) . ?
C1A C10A 1.417(3) . ?
C2A C3A 1.417(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.420(2) . ?
C3A C8A 1.429(4) . ?
C4A C5A 1.356(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(7) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.389(7) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.427(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.393(5) . ?
C9A C10A 1.3664(19) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C1B C2B 1.337(8) . ?
C1B C10B 1.428(6) . ?
C2B C3B 1.464(10) . ?
C2B H2B 0.9500 . ?
C3B C8B 1.368(16) . ?
C3B C4B 1.437(7) . ?
C4B C5B 1.354(8) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.332(17) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.39(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.439(8) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.374(9) . ?
C9B C10B 1.356(6) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C28A C29A 1.432(7) . ?
C28A C31A 1.480(11) . ?
C29A C30A 1.393(9) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.359(5) . ?
C31A C40A 1.422(5) . ?
C32A C33A 1.403(3) . ?
C32A H32 0.9500 . ?
C33A C34A 1.368(4) . ?
C33A H33 0.9500 . ?
C34A C35A 1.412(3) . ?
C34A H34 0.9500 . ?
C35A C36A 1.421(3) . ?
C35A C40A 1.428(3) . ?
C36A C37A 1.365(3) . ?
C36A H36 0.9500 . ?
C37A C38A 1.411(3) . ?
C37A H37 0.9500 . ?
C38A C39A 1.368(3) . ?
C38A H38 0.9500 . ?
C39A C40A 1.422(3) . ?
C39A H39 0.9500 . ?
C28B C29B 1.360(6) . ?
C28B C31B 1.510(10) . ?
C29B C30B 1.380(9) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.387(4) . ?
C31B C40B 1.444(5) . ?
C32B C33B 1.429(4) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.367(4) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.413(4) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.418(3) . ?
C35B C40B 1.432(3) . ?
C36B C37B 1.361(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.410(3) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.369(3) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.423(3) . ?
C39B H39B 0.9500 . ?

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
C12 C11 C24 120.04(8) . . ?
C12 C11 C1A 119.69(13) . . ?
C24 C11 C1A 119.95(13) . . ?
C12 C11 C1B 116.6(3) . . ?
C24 C11 C1B 121.7(3) . . ?
C11 C12 C13 122.04(9) . . ?
C11 C12 C17 119.93(8) . . ?
C13 C12 C17 118.02(9) . . ?
C14 C13 C12 121.42(9) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.54(9) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 120.02(9) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.67(9) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.51(9) . . ?
C18 C17 C12 120.19(8) . . ?
C16 C17 C12 118.30(8) . . ?
C19 C18 C17 119.91(8) . . ?
C19 C18 C25 121.13(8) . . ?
C17 C18 C25 118.96(8) . . ?
C18 C19 C20 121.59(8) . . ?
C18 C19 C24 119.98(8) . . ?
C20 C19 C24 118.44(8) . . ?
C21 C20 C19 121.09(9) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.66(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.26(9) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.34(9) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C11 C24 C23 121.87(9) . . ?
C11 C24 C19 119.92(8) . . ?
C23 C24 C19 118.20(8) . . ?
C30A C25 C26 114.3(3) . . ?
C26 C25 C30B 120.6(3) . . ?
C30A C25 C18 122.8(3) . . ?
C26 C25 C18 121.66(9) . . ?
C30B C25 C18 117.6(3) . . ?
C25 C26 C27 120.97(10) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
C28A C27 C26 126.8(4) . . ?
C26 C27 C28B 116.5(3) . . ?
C28A C27 H27A 116.6 . . ?
C26 C27 H27A 116.6 . . ?
C26 C27 H27B 121.7 . . ?
C28B C27 H27B 121.7 . . ?
C2A C1A C10A 118.4(2) . . ?
C2A C1A C11 120.17(18) . . ?
C10A C1A C11 121.45(18) . . ?
C1A C2A C3A 121.2(2) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A C4A 121.6(2) . . ?
C2A C3A C8A 119.2(2) . . ?
C4A C3A C8A 119.2(2) . . ?
C5A C4A C3A 121.1(2) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C4A C5A C6A 121.4(3) . . ?
C4A C5A H5A 119.3 . . ?
C6A C5A H5A 119.3 . . ?
C7A C6A C5A 119.3(5) . . ?
C7A C6A H6A 120.3 . . ?
C5A C6A H6A 120.3 . . ?
C6A C7A C8A 121.5(4) . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A H7A 119.2 . . ?
C9A C8A C7A 124.1(3) . . ?
C9A C8A C3A 118.4(2) . . ?
C7A C8A C3A 117.5(3) . . ?
C10A C9A C8A 121.37(16) . . ?
C10A C9A H9A 119.3 . . ?
C8A C9A H9A 119.3 . . ?
C9A C10A C1A 121.41(17) . . ?
C9A C10A H10A 119.3 . . ?
C1A C10A H10A 119.3 . . ?
C2B C1B C10B 121.6(6) . . ?
C2B C1B C11 119.4(4) . . ?
C10B C1B C11 119.0(5) . . ?
C1B C2B C3B 117.8(6) . . ?
C1B C2B H2B 121.1 . . ?
C3B C2B H2B 121.1 . . ?
C8B C3B C4B 122.6(7) . . ?
C8B C3B C2B 120.0(7) . . ?
C4B C3B C2B 117.4(9) . . ?
C5B C4B C3B 119.2(7) . . ?
C5B C4B H4B 120.4 . . ?
C3B C4B H4B 120.4 . . ?
C6B C5B C4B 119.5(11) . . ?
C6B C5B H5B 120.2 . . ?
C4B C5B H5B 120.2 . . ?
C5B C6B C7B 123.3(16) . . ?
C5B C6B H6B 118.3 . . ?
C7B C6B H6B 118.3 . . ?
C6B C7B C8B 119.2(10) . . ?
C6B C7B H7B 120.4 . . ?
C8B C7B H7B 120.4 . . ?
C3B C8B C9B 120.0(6) . . ?
C3B C8B C7B 115.7(7) . . ?
C9B C8B C7B 124.3(6) . . ?
C10B C9B C8B 121.6(5) . . ?
C10B C9B H9B 119.2 . . ?
C8B C9B H9B 119.2 . . ?
C9B C10B C1B 119.1(5) . . ?
C9B C10B H10B 120.5 . . ?
C1B C10B H10B 120.5 . . ?
C27 C28A C29A 113.8(7) . . ?
C27 C28A C31A 125.7(5) . . ?
C29A C28A C31A 119.6(6) . . ?
C30A C29A C28A 120.9(6) . . ?
C30A C29A H29A 119.5 . . ?
C28A C29A H29A 119.5 . . ?
C25 C30A C29A 122.7(5) . . ?
C25 C30A H30A 118.6 . . ?
C29A C30A H30A 118.6 . . ?
C32A C31A C40A 120.9(3) . . ?
C32A C31A C28A 119.9(5) . . ?
C40A C31A C28A 119.2(5) . . ?
C31A C32A C33A 121.0(3) . . ?
C31A C32A H32 119.5 . . ?
C33A C32A H32 119.5 . . ?
C34A C33A C32A 120.0(2) . . ?
C34A C33A H33 120.0 . . ?
C32A C33A H33 120.0 . . ?
C33A C34A C35A 120.8(2) . . ?
C33A C34A H34 119.6 . . ?
C35A C34A H34 119.6 . . ?
C34A C35A C36A 121.5(2) . . ?
C34A C35A C40A 119.28(19) . . ?
C36A C35A C40A 119.18(18) . . ?
C37A C36A C35A 120.80(18) . . ?
C37A C36A H36 119.6 . . ?
C35A C36A H36 119.6 . . ?
C36A C37A C38A 120.24(18) . . ?
C36A C37A H37 119.9 . . ?
C38A C37A H37 119.9 . . ?
C39A C38A C37A 120.52(19) . . ?
C39A C38A H38 119.7 . . ?
C37A C38A H38 119.7 . . ?
C38A C39A C40A 121.03(18) . . ?
C38A C39A H39 119.5 . . ?
C40A C39A H39 119.5 . . ?
C39A C40A C31A 123.7(2) . . ?
C39A C40A C35A 118.21(16) . . ?
C31A C40A C35A 118.1(2) . . ?
C29B C28B C27 120.8(6) . . ?
C29B C28B C31B 121.7(6) . . ?
C27 C28B C31B 117.1(4) . . ?
C28B C29B C30B 120.4(5) . . ?
C28B C29B H29B 119.8 . . ?
C30B C29B H29B 119.8 . . ?
C29B C30B C25 119.6(5) . . ?
C29B C30B H30B 120.2 . . ?
C25 C30B H30B 120.2 . . ?
C32B C31B C40B 117.9(4) . . ?
C32B C31B C28B 117.6(4) . . ?
C40B C31B C28B 124.4(4) . . ?
C31B C32B C33B 122.4(3) . . ?
C31B C32B H32B 118.8 . . ?
C33B C32B H32B 118.8 . . ?
C34B C33B C32B 119.4(2) . . ?
C34B C33B H33B 120.3 . . ?
C32B C33B H33B 120.3 . . ?
C33B C34B C35B 121.1(2) . . ?
C33B C34B H34B 119.5 . . ?
C35B C34B H34B 119.5 . . ?
C34B C35B C36B 121.3(2) . . ?
C34B C35B C40B 119.7(2) . . ?
C36B C35B C40B 118.9(2) . . ?
C37B C36B C35B 121.6(2) . . ?
C37B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C36B C37B C38B 119.7(2) . . ?
C36B C37B H37B 120.1 . . ?
C38B C37B H37B 120.1 . . ?
C39B C38B C37B 120.7(2) . . ?
C39B C38B H38B 119.7 . . ?
C37B C38B H38B 119.7 . . ?
C38B C39B C40B 121.2(2) . . ?
C38B C39B H39B 119.4 . . ?
C40B C39B H39B 119.4 . . ?
C39B C40B C35B 117.83(18) . . ?
C39B C40B C31B 122.7(2) . . ?
C35B C40B C31B 119.4(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
C24 C11 C12 C13 178.59(9) . . . . ?
C1A C11 C12 C13 5.06(17) . . . . ?
C1B C11 C12 C13 -15.7(3) . . . . ?
C24 C11 C12 C17 -1.28(14) . . . . ?
C1A C11 C12 C17 -174.81(12) . . . . ?
C1B C11 C12 C17 164.4(3) . . . . ?
C11 C12 C13 C14 -179.06(9) . . . . ?
C17 C12 C13 C14 0.81(14) . . . . ?
C12 C13 C14 C15 -0.78(15) . . . . ?
C13 C14 C15 C16 -0.33(16) . . . . ?
C14 C15 C16 C17 1.39(16) . . . . ?
C15 C16 C17 C18 178.40(9) . . . . ?
C15 C16 C17 C12 -1.32(15) . . . . ?
C11 C12 C17 C18 0.37(13) . . . . ?
C13 C12 C17 C18 -179.51(8) . . . . ?
C11 C12 C17 C16 -179.91(9) . . . . ?
C13 C12 C17 C16 0.21(13) . . . . ?
C16 C17 C18 C19 -178.56(9) . . . . ?
C12 C17 C18 C19 1.15(13) . . . . ?
C16 C17 C18 C25 1.78(13) . . . . ?
C12 C17 C18 C25 -178.51(8) . . . . ?
C17 C18 C19 C20 177.71(8) . . . . ?
C25 C18 C19 C20 -2.64(13) . . . . ?
C17 C18 C19 C24 -1.75(13) . . . . ?
C25 C18 C19 C24 177.91(8) . . . . ?
C18 C19 C20 C21 -179.35(9) . . . . ?
C24 C19 C20 C21 0.12(13) . . . . ?
C19 C20 C21 C22 -0.78(14) . . . . ?
C20 C21 C22 C23 0.53(14) . . . . ?
C21 C22 C23 C24 0.40(14) . . . . ?
C12 C11 C24 C23 -178.70(8) . . . . ?
C1A C11 C24 C23 -5.18(16) . . . . ?
C1B C11 C24 C23 16.4(3) . . . . ?
C12 C11 C24 C19 0.68(13) . . . . ?
C1A C11 C24 C19 174.20(12) . . . . ?
C1B C11 C24 C19 -164.2(3) . . . . ?
C22 C23 C24 C11 178.35(9) . . . . ?
C22 C23 C24 C19 -1.03(13) . . . . ?
C18 C19 C24 C11 0.84(13) . . . . ?
C20 C19 C24 C11 -178.63(8) . . . . ?
C18 C19 C24 C23 -179.76(8) . . . . ?
C20 C19 C24 C23 0.77(12) . . . . ?
C19 C18 C25 C30A -103.1(2) . . . . ?
C17 C18 C25 C30A 76.5(2) . . . . ?
C19 C18 C25 C26 90.56(12) . . . . ?
C17 C18 C25 C26 -89.78(12) . . . . ?
C19 C18 C25 C30B -84.5(3) . . . . ?
C17 C18 C25 C30B 95.2(2) . . . . ?
C30A C25 C26 C27 7.7(3) . . . . ?
C30B C25 C26 C27 -10.0(3) . . . . ?
C18 C25 C26 C27 175.09(10) . . . . ?
C25 C26 C27 C28A -4.9(5) . . . . ?
C25 C26 C27 C28B 2.3(4) . . . . ?
C12 C11 C1A C2A -88.3(2) . . . . ?
C24 C11 C1A C2A 98.2(2) . . . . ?
C12 C11 C1A C10A 89.8(2) . . . . ?
C24 C11 C1A C10A -83.7(2) . . . . ?
C10A C1A C2A C3A 0.7(3) . . . . ?
C11 C1A C2A C3A 178.89(19) . . . . ?
C1A C2A C3A C4A 178.7(2) . . . . ?
C1A C2A C3A C8A -0.5(4) . . . . ?
C2A C3A C4A C5A -177.7(2) . . . . ?
C8A C3A C4A C5A 1.5(4) . . . . ?
C3A C4A C5A C6A -2.4(5) . . . . ?
C4A C5A C6A C7A 1.8(9) . . . . ?
C5A C6A C7A C8A -0.4(9) . . . . ?
C6A C7A C8A C9A 178.6(5) . . . . ?
C6A C7A C8A C3A -0.4(6) . . . . ?
C2A C3A C8A C9A -0.1(4) . . . . ?
C4A C3A C8A C9A -179.2(2) . . . . ?
C2A C3A C8A C7A 179.0(2) . . . . ?
C4A C3A C8A C7A -0.1(4) . . . . ?
C7A C8A C9A C10A -178.7(2) . . . . ?
C3A C8A C9A C10A 0.3(4) . . . . ?
C8A C9A C10A C1A 0.0(3) . . . . ?
C2A C1A C10A C9A -0.5(3) . . . . ?
C11 C1A C10A C9A -178.63(16) . . . . ?
C12 C11 C1B C2B 103.6(5) . . . . ?
C24 C11 C1B C2B -91.0(6) . . . . ?
C12 C11 C1B C10B -74.6(6) . . . . ?
C24 C11 C1B C10B 90.9(6) . . . . ?
C10B C1B C2B C3B -1.0(9) . . . . ?
C11 C1B C2B C3B -179.1(6) . . . . ?
C1B C2B C3B C8B 0.6(11) . . . . ?
C1B C2B C3B C4B -179.1(6) . . . . ?
C8B C3B C4B C5B 0.1(12) . . . . ?
C2B C3B C4B C5B 179.8(6) . . . . ?
C3B C4B C5B C6B -4.1(15) . . . . ?
C4B C5B C6B C7B 8(3) . . . . ?
C5B C6B C7B C8B -7(3) . . . . ?
C4B C3B C8B C9B -179.5(7) . . . . ?
C2B C3B C8B C9B 0.8(12) . . . . ?
C4B C3B C8B C7B 0.4(12) . . . . ?
C2B C3B C8B C7B -179.3(6) . . . . ?
C6B C7B C8B C3B 2.9(15) . . . . ?
C6B C7B C8B C9B -177.2(13) . . . . ?
C3B C8B C9B C10B -1.9(10) . . . . ?
C7B C8B C9B C10B 178.2(6) . . . . ?
C8B C9B C10B C1B 1.6(9) . . . . ?
C2B C1B C10B C9B 0.0(10) . . . . ?
C11 C1B C10B C9B 178.1(5) . . . . ?
C26 C27 C28A C29A -1.8(9) . . . . ?
C26 C27 C28A C31A -170.7(5) . . . . ?
C27 C28A C29A C30A 5.2(9) . . . . ?
C31A C28A C29A C30A 174.8(5) . . . . ?
C26 C25 C30A C29A -4.3(5) . . . . ?
C18 C25 C30A C29A -171.5(3) . . . . ?
C28A C29A C30A C25 -2.2(7) . . . . ?
C27 C28A C31A C32A 106.6(8) . . . . ?
C29A C28A C31A C32A -61.7(7) . . . . ?
C27 C28A C31A C40A -71.0(8) . . . . ?
C29A C28A C31A C40A 120.7(6) . . . . ?
C40A C31A C32A C33A 0.7(5) . . . . ?
C28A C31A C32A C33A -176.8(4) . . . . ?
C31A C32A C33A C34A -1.0(4) . . . . ?
C32A C33A C34A C35A 0.1(4) . . . . ?
C33A C34A C35A C36A -178.1(2) . . . . ?
C33A C34A C35A C40A 1.1(4) . . . . ?
C34A C35A C36A C37A 178.1(2) . . . . ?
C40A C35A C36A C37A -1.1(3) . . . . ?
C35A C36A C37A C38A 0.6(3) . . . . ?
C36A C37A C38A C39A 0.5(3) . . . . ?
C37A C38A C39A C40A -1.0(3) . . . . ?
C38A C39A C40A C31A -176.7(2) . . . . ?
C38A C39A C40A C35A 0.4(3) . . . . ?
C32A C31A C40A C39A 177.5(2) . . . . ?
C28A C31A C40A C39A -4.9(5) . . . . ?
C32A C31A C40A C35A 0.5(4) . . . . ?
C28A C31A C40A C35A 178.0(3) . . . . ?
C34A C35A C40A C39A -178.6(2) . . . . ?
C36A C35A C40A C39A 0.6(3) . . . . ?
C34A C35A C40A C31A -1.4(3) . . . . ?
C36A C35A C40A C31A 177.9(2) . . . . ?
C26 C27 C28B C29B 7.1(9) . . . . ?
C26 C27 C28B C31B -179.4(4) . . . . ?
C27 C28B C29B C30B -8.7(9) . . . . ?
C31B C28B C29B C30B 178.1(6) . . . . ?
C28B C29B C30B C25 0.9(7) . . . . ?
C26 C25 C30B C29B 8.6(5) . . . . ?
C18 C25 C30B C29B -176.3(3) . . . . ?
C29B C28B C31B C32B -128.6(6) . . . . ?
C27 C28B C31B C32B 58.0(8) . . . . ?
C29B C28B C31B C40B 47.8(10) . . . . ?
C27 C28B C31B C40B -125.6(5) . . . . ?
C40B C31B C32B C33B 0.8(5) . . . . ?
C28B C31B C32B C33B 177.5(4) . . . . ?
C31B C32B C33B C34B -0.9(5) . . . . ?
C32B C33B C34B C35B -0.7(4) . . . . ?
C33B C34B C35B C36B -177.3(2) . . . . ?
C33B C34B C35B C40B 2.2(4) . . . . ?
C34B C35B C36B C37B -178.9(2) . . . . ?
C40B C35B C36B C37B 1.6(3) . . . . ?
C35B C36B C37B C38B 1.1(3) . . . . ?
C36B C37B C38B C39B -1.9(3) . . . . ?
C37B C38B C39B C40B -0.2(3) . . . . ?
C38B C39B C40B C35B 2.8(3) . . . . ?
C38B C39B C40B C31B -178.0(3) . . . . ?
C34B C35B C40B C39B 176.98(19) . . . . ?
C36B C35B C40B C39B -3.5(3) . . . . ?
C34B C35B C40B C31B -2.2(3) . . . . ?
C36B C35B C40B C31B 177.3(3) . . . . ?
C32B C31B C40B C39B -178.4(3) . . . . ?
C28B C31B C40B C39B 5.2(6) . . . . ?
C32B C31B C40B C35B 0.7(5) . . . . ?
C28B C31B C40B C35B -175.7(5) . . . . ?

_refine_diff_density_max         0.203
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.030

####################################################################### 
# 
# 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_A03
_database_code_depnum_ccdc_archive 'CCDC 2109300'
loop_
_audit_author_name
_audit_author_address
'Enomoto Riku'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene ethanol solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H26, 0.2(C2 H6 O)'
_chemical_formula_sum            'C40.4 H27.2 O0.2'
_exptl_crystal_recrystallization_method 
'Recrystallized in a mixture of toluene and ethanol (1:3 by volume),which contained small amount of PtOEP(CAS 31248-39-2), and thenannealed at 90 deg C for 4 days.'
_chemical_melting_point          526

_exptl_crystal_description       plate
_exptl_crystal_colour            'light pink and transparent'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         515.82

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   18.8241(3)
_cell_length_b                   7.5014(2)
_cell_length_c                   38.7559(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.531(2)
_cell_angle_gamma                90
_cell_volume                     5437.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    18516
_cell_measurement_theta_min      4.594
_cell_measurement_theta_max      76.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2170
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18516
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         4.594
_diffrn_reflns_theta_max         76.420
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5403
_reflns_number_gt                4318
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0512P)²+1.6321P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00033(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5403
_refine_ls_number_parameters     601
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.78274(6) 0.27720(16) 0.65317(3) 0.0251(3) Uani 1 1 d . . . . .
C12 C 0.75152(6) 0.39275(16) 0.67568(3) 0.0249(3) Uani 1 1 d . . . . .
C13 C 0.76863(7) 0.38399(17) 0.71263(3) 0.0288(3) Uani 1 1 d . . . . .
H13 H 0.802494 0.298621 0.722298 0.035 Uiso 1 1 calc R U . . .
C14 C 0.73743(7) 0.49529(17) 0.73412(3) 0.0312(3) Uani 1 1 d . . . . .
H14 H 0.749422 0.485931 0.758532 0.037 Uiso 1 1 calc R U . . .
C15 C 0.68722(7) 0.62508(17) 0.72050(3) 0.0326(3) Uani 1 1 d . . . . .
H15 H 0.665612 0.702032 0.735749 0.039 Uiso 1 1 calc R U . . .
C16 C 0.67000(7) 0.63939(17) 0.68559(3) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.636860 0.728234 0.676735 0.036 Uiso 1 1 calc R U . . .
C17 C 0.70050(6) 0.52413(16) 0.66187(3) 0.0249(3) Uani 1 1 d . . . . .
C18 C 0.68158(6) 0.53660(15) 0.62578(3) 0.0237(3) Uani 1 1 d . . . . .
C19 C 0.71145(6) 0.41884(15) 0.60335(3) 0.0221(2) Uani 1 1 d . . . . .
C20 C 0.69143(6) 0.42322(16) 0.56654(3) 0.0249(3) Uani 1 1 d . . . . .
H20 H 0.657322 0.508400 0.557039 0.030 Uiso 1 1 calc R U . . .
C21 C 0.72033(6) 0.30786(17) 0.54502(3) 0.0270(3) Uani 1 1 d . . . . .
H21 H 0.705852 0.312383 0.520740 0.032 Uiso 1 1 calc R U . . .
C22 C 0.77192(7) 0.18073(17) 0.55848(3) 0.0295(3) Uani 1 1 d . . . . .
H22 H 0.792139 0.101494 0.543146 0.035 Uiso 1 1 calc R U . . .
C23 C 0.79267(6) 0.17156(17) 0.59324(3) 0.0275(3) Uani 1 1 d . . . . .
H23 H 0.827470 0.086006 0.601841 0.033 Uiso 1 1 calc R U . . .
C24 C 0.76309(6) 0.28816(15) 0.61707(3) 0.0226(3) Uani 1 1 d . . . . .
C25 C 0.62971(6) 0.67831(16) 0.61210(3) 0.0260(3) Uani 1 1 d . . . . .
C26 C 0.55646(7) 0.64782(19) 0.60814(3) 0.0320(3) Uani 1 1 d . . . . .
H26 H 0.538747 0.532167 0.612335 0.038 Uiso 1 1 calc R U . . .
C27 C 0.50886(7) 0.78457(19) 0.59812(4) 0.0354(3) Uani 1 1 d . . . . .
H27A H 0.459909 0.754981 0.592232 0.042 Uiso 0.5118(14) 1 calc R U P A 1
H27B H 0.458780 0.767447 0.597794 0.042 Uiso 0.4882(14) 1 calc R U P A -2
C1A C 0.83072(16) 0.1316(4) 0.66749(8) 0.0223(6) Uani 0.731(3) 1 d . U P B 1
C2A C 0.90254(11) 0.1624(3) 0.67599(5) 0.0281(4) Uani 0.731(3) 1 d . . P B 1
H2A H 0.921358 0.277226 0.672127 0.034 Uiso 0.731(3) 1 calc R U P B 1
C3A C 0.94927(16) 0.0262(4) 0.69041(8) 0.0305(7) Uani 0.731(3) 1 d . . P B 1
C4A C 1.02375(12) 0.0563(3) 0.69840(6) 0.0467(6) Uani 0.731(3) 1 d . . P B 1
H4A H 1.042848 0.171322 0.694973 0.056 Uiso 0.731(3) 1 calc R U P B 1
C5A C 1.06808(16) -0.0776(5) 0.71089(8) 0.0543(8) Uani 0.731(3) 1 d . . P B 1
H5A H 1.118068 -0.056118 0.715015 0.065 Uiso 0.731(3) 1 calc R U P B 1
C6A C 1.0416(4) -0.2452(9) 0.7177(2) 0.0445(12) Uani 0.731(3) 1 d . U P B 1
H6A H 1.073040 -0.335657 0.727485 0.053 Uiso 0.731(3) 1 calc R U P B 1
C7A C 0.96933(16) -0.2798(4) 0.71031(7) 0.0399(6) Uani 0.731(3) 1 d . . P B 1
H7A H 0.951574 -0.395454 0.714486 0.048 Uiso 0.731(3) 1 calc R U P B 1
C8A C 0.9211(3) -0.1446(6) 0.69647(13) 0.0289(9) Uani 0.731(3) 1 d . . P B 1
C9A C 0.84745(9) -0.1735(2) 0.68782(5) 0.0309(5) Uani 0.731(3) 1 d . . P B 1
H9A H 0.827780 -0.287485 0.691650 0.037 Uiso 0.731(3) 1 calc R U P B 1
C10A C 0.80376(12) -0.0400(2) 0.67398(5) 0.0283(4) Uani 0.731(3) 1 d . . P B 1
H10A H 0.754104 -0.062863 0.668580 0.034 Uiso 0.731(3) 1 calc R U P B 1
C1B C 0.8513(4) 0.1737(12) 0.6693(3) 0.0222(18) Uani 0.269(3) 1 d . U P B 2
C2B C 0.8463(3) 0.0009(7) 0.67674(12) 0.0260(12) Uani 0.269(3) 1 d . . P B 2
H2B H 0.801822 -0.059016 0.672157 0.031 Uiso 0.269(3) 1 calc R U P B 2
C3B C 0.9082(9) -0.0937(19) 0.6917(4) 0.032(3) Uani 0.269(3) 1 d . . P B 2
C4B C 0.9038(3) -0.2789(9) 0.69961(14) 0.0404(15) Uani 0.269(3) 1 d . . P B 2
H4B H 0.859436 -0.339647 0.695163 0.049 Uiso 0.269(3) 1 calc R U P B 2
C5B C 0.9629(6) -0.3683(12) 0.7135(3) 0.057(2) Uani 0.269(3) 1 d . . P B 2
H5B H 0.958642 -0.488467 0.720680 0.069 Uiso 0.269(3) 1 calc R U P B 2
C6B C 1.0274(12) -0.289(3) 0.7172(7) 0.055(5) Uani 0.269(3) 1 d . U P B 2
H6B H 1.068969 -0.359865 0.723019 0.066 Uiso 0.269(3) 1 calc R U P B 2
C7B C 1.0347(4) -0.1040(15) 0.7127(2) 0.050(2) Uani 0.269(3) 1 d . U P B 2
H7B H 1.079418 -0.047424 0.719160 0.060 Uiso 0.269(3) 1 calc R U P B 2
C8B C 0.9739(4) -0.0010(13) 0.6981(2) 0.035(2) Uani 0.269(3) 1 d . U P B 2
C9B C 0.9762(3) 0.1782(8) 0.69046(15) 0.0421(15) Uani 0.269(3) 1 d . . P B 2
H9B H 1.019875 0.241084 0.695644 0.051 Uiso 0.269(3) 1 calc R U P B 2
C10B C 0.9179(3) 0.2670(9) 0.67580(15) 0.0375(14) Uani 0.269(3) 1 d . . P B 2
H10B H 0.921125 0.389462 0.669913 0.045 Uiso 0.269(3) 1 calc R U P B 2
C28A C 0.5273(4) 0.9492(13) 0.59637(16) 0.0233(12) Uani 0.5118(14) 1 d . . P A
1
C29A C 0.5998(3) 0.9837(7) 0.60121(10) 0.0286(9) Uani 0.5118(14) 1 d . . P A 1
H29A H 0.616224 1.102062 0.598511 0.034 Uiso 0.5118(14) 1 calc R U P A 1
C30A C 0.6493(4) 0.8488(13) 0.60996(15) 0.0298(13) Uani 0.5118(14) 1 d . . P A
1
H30A H 0.698507 0.878807 0.614553 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C31A C 0.4727(2) 1.0932(6) 0.58907(10) 0.0228(8) Uani 0.5118(14) 1 d . . P A 1
C32A C 0.46449(16) 1.2117(4) 0.61462(8) 0.0273(6) Uani 0.5118(14) 1 d . . P A 1
H32 H 0.493685 1.201968 0.636203 0.033 Uiso 0.5118(14) 1 calc R U P A 1
C33A C 0.41346(17) 1.3491(4) 0.60978(9) 0.0301(7) Uani 0.5118(14) 1 d . . P A 1
H33 H 0.407217 1.428307 0.628321 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C34A C 0.37301(19) 1.3689(5) 0.57859(11) 0.0306(7) Uani 0.5118(14) 1 d . . P A
1
H34 H 0.339347 1.463476 0.575342 0.037 Uiso 0.5118(14) 1 calc R U P A 1
C35A C 0.38073(12) 1.2499(3) 0.55105(6) 0.0266(5) Uani 0.5118(14) 1 d . . P A 1
C36A C 0.34080(13) 1.2701(4) 0.51805(7) 0.0319(6) Uani 0.5118(14) 1 d . . P A 1
H36 H 0.307695 1.365714 0.514446 0.038 Uiso 0.5118(14) 1 calc R U P A 1
C37A C 0.34846(18) 1.1570(5) 0.49146(9) 0.0331(8) Uani 0.5118(14) 1 d . . P A 1
H37A H 0.321244 1.174011 0.469527 0.040 Uiso 0.5118(14) 1 calc R U P A 1
C38A C 0.39731(12) 1.0134(4) 0.49660(6) 0.0297(6) Uani 0.5118(14) 1 d . . P A 1
H38 H 0.402427 0.933265 0.478060 0.036 Uiso 0.5118(14) 1 calc R U P A 1
C39A C 0.43725(12) 0.9889(3) 0.52804(6) 0.0266(5) Uani 0.5118(14) 1 d . . P A 1
H39 H 0.469847 0.892009 0.531061 0.032 Uiso 0.5118(14) 1 calc R U P A 1
C40A C 0.43055(12) 1.1068(3) 0.55622(6) 0.0233(5) Uani 0.5118(14) 1 d . . P A 1
C28B C 0.5383(5) 0.9599(13) 0.58784(17) 0.0222(12) Uani 0.4882(14) 1 d . . P A
-2
C29B C 0.6120(3) 0.9830(7) 0.58936(11) 0.0269(9) Uani 0.4882(14) 1 d . . P A -2
H29B H 0.630768 1.094175 0.582947 0.032 Uiso 0.4882(14) 1 calc R U P A -2
C30B C 0.6580(4) 0.8446(12) 0.60018(15) 0.0241(11) Uani 0.4882(14) 1 d . . P A
-2
H30B H 0.708099 0.858477 0.599800 0.029 Uiso 0.4882(14) 1 calc R U P A -2
C31B C 0.4894(2) 1.1154(6) 0.57934(11) 0.0218(8) Uani 0.4882(14) 1 d . . P A -2
C32B C 0.44052(16) 1.1589(4) 0.60218(9) 0.0266(6) Uani 0.4882(14) 1 d . . P A
-2
H32B H 0.439052 1.088922 0.622519 0.032 Uiso 0.4882(14) 1 calc R U P A -2
C33B C 0.39242(19) 1.3051(5) 0.59610(11) 0.0294(7) Uani 0.4882(14) 1 d . . P A
-2
H33B H 0.358895 1.330352 0.612007 0.035 Uiso 0.4882(14) 1 calc R U P A -2
C34B C 0.39477(19) 1.4085(5) 0.56736(10) 0.0320(7) Uani 0.4882(14) 1 d . . P A
-2
H34B H 0.362913 1.506566 0.563501 0.038 Uiso 0.4882(14) 1 calc R U P A -2
C35B C 0.44356(13) 1.3727(3) 0.54327(7) 0.0290(6) Uani 0.4882(14) 1 d . . P A
-2
C36B C 0.44651(15) 1.4802(4) 0.51350(8) 0.0369(7) Uani 0.4882(14) 1 d . . P A
-2
H36B H 0.415894 1.580827 0.510066 0.044 Uiso 0.4882(14) 1 calc R U P A -2
C37B C 0.49210(15) 1.4430(4) 0.48967(7) 0.0380(7) Uani 0.4882(14) 1 d . . P A
-2
H37B H 0.493605 1.518003 0.470022 0.046 Uiso 0.4882(14) 1 calc R U P A -2
C38B C 0.53691(14) 1.2934(4) 0.49420(7) 0.0347(6) Uani 0.4882(14) 1 d . . P A
-2
H38B H 0.567832 1.266069 0.477199 0.042 Uiso 0.4882(14) 1 calc R U P A -2
C39B C 0.53669(14) 1.1860(4) 0.52287(6) 0.0286(6) Uani 0.4882(14) 1 d . . P A
-2
H39B H 0.567571 1.085601 0.525461 0.034 Uiso 0.4882(14) 1 calc R U P A -2
C40B C 0.49101(12) 1.2229(3) 0.54866(6) 0.0235(5) Uani 0.4882(14) 1 d . . P A
-2
O50 O 0.1720(5) 1.1003(10) 0.50081(18) 0.0435(17) Uani 0.198(2) 1 d . U P C -2
H50 H 0.179995 1.029563 0.484898 0.065 Uiso 0.198(2) 1 calc R U P C -2
C51 C 0.2329(6) 1.2204(15) 0.5083(3) 0.044(3) Uani 0.198(2) 1 d . U P C -2
H51A H 0.216926 1.344142 0.502958 0.053 Uiso 0.198(2) 1 calc R U P C -2
H51B H 0.249891 1.214245 0.533365 0.053 Uiso 0.198(2) 1 calc R U P C -2
C52 C 0.2924(6) 1.1791(16) 0.4885(3) 0.040(3) Uani 0.198(2) 1 d . U P C -2
H52A H 0.308258 1.056314 0.493405 0.059 Uiso 0.198(2) 1 calc R U P C -2
H52B H 0.332092 1.261187 0.495303 0.059 Uiso 0.198(2) 1 calc R U P C -2
H52C H 0.276910 1.192177 0.463661 0.059 Uiso 0.198(2) 1 calc R U P C -2


_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
C11 C12 1.4051(17) . ?
C11 C24 1.4081(16) . ?
C11 C1A 1.484(3) . ?
C11 C1B 1.573(9) . ?
C12 C13 1.4332(16) . ?
C12 C17 1.4363(17) . ?
C13 C14 1.3591(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4165(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3592(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.4290(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.4068(16) . ?
C18 C19 1.4011(16) . ?
C18 C25 1.4989(16) . ?
C19 C20 1.4338(16) . ?
C19 C24 1.4392(16) . ?
C20 C21 1.3579(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.4175(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3612(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.4301(17) . ?
C23 H23 0.9500 . ?
C25 C30A 1.336(10) . ?
C25 C26 1.3889(17) . ?
C25 C30B 1.452(9) . ?
C26 C27 1.3881(18) . ?
C26 H26 0.9500 . ?
C27 C28A 1.287(10) . ?
C27 C28B 1.499(9) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C1A C2A 1.374(3) . ?
C1A C10A 1.417(3) . ?
C2A C3A 1.420(4) . ?
C2A H2A 0.9500 . ?
C3A C8A 1.417(7) . ?
C3A C4A 1.419(3) . ?
C4A C5A 1.359(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.383(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.425(4) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.406(6) . ?
C9A C10A 1.366(3) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C1B C2B 1.334(10) . ?
C1B C10B 1.433(8) . ?
C2B C3B 1.429(12) . ?
C2B H2B 0.9500 . ?
C3B C8B 1.42(2) . ?
C3B C4B 1.427(12) . ?
C4B C5B 1.356(11) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.34(2) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.41(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.443(11) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.378(11) . ?
C9B C10B 1.351(8) . ?
C9B H9B 0.9500 . ?
C10B H10B 0.9500 . ?
C28A C29A 1.380(10) . ?
C28A C31A 1.496(11) . ?
C29A C30A 1.391(10) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.353(5) . ?
C31A C40A 1.425(5) . ?
C32A C33A 1.407(4) . ?
C32A H32 0.9500 . ?
C33A C34A 1.361(5) . ?
C33A H33 0.9500 . ?
C34A C35A 1.412(4) . ?
C34A H34 0.9500 . ?
C35A C36A 1.416(3) . ?
C35A C40A 1.425(3) . ?
C36A C37A 1.355(5) . ?
C36A H36 0.9500 . ?
C37A C38A 1.416(5) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.370(3) . ?
C38A H38 0.9500 . ?
C39A C40A 1.422(3) . ?
C39A H39 0.9500 . ?
C28B C29B 1.391(10) . ?
C28B C31B 1.500(11) . ?
C29B C30B 1.387(10) . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.386(4) . ?
C31B C40B 1.440(5) . ?
C32B C33B 1.425(5) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.362(5) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.408(5) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.414(4) . ?
C35B C40B 1.436(3) . ?
C36B C37B 1.359(4) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.403(4) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.373(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.418(4) . ?
C39B H39B 0.9500 . ?
O50 C51 1.461(13) . ?
O50 H50 0.8400 . ?
C51 C52 1.459(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
C12 C11 C24 119.97(11) . . ?
C12 C11 C1A 120.10(16) . . ?
C24 C11 C1A 119.64(15) . . ?
C12 C11 C1B 116.2(4) . . ?
C24 C11 C1B 122.2(4) . . ?
C11 C12 C13 121.98(11) . . ?
C11 C12 C17 120.08(11) . . ?
C13 C12 C17 117.93(11) . . ?
C14 C13 C12 121.37(12) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.70(12) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.91(12) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.65(12) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 121.64(11) . . ?
C18 C17 C12 119.93(11) . . ?
C16 C17 C12 118.43(11) . . ?
C19 C18 C17 120.06(10) . . ?
C19 C18 C25 121.27(10) . . ?
C17 C18 C25 118.67(10) . . ?
C18 C19 C20 121.61(10) . . ?
C18 C19 C24 120.13(10) . . ?
C20 C19 C24 118.25(10) . . ?
C21 C20 C19 121.22(11) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.55(11) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.37(11) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.30(11) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C11 C24 C23 121.90(10) . . ?
C11 C24 C19 119.80(10) . . ?
C23 C24 C19 118.30(10) . . ?
C30A C25 C26 115.4(4) . . ?
C26 C25 C30B 120.1(3) . . ?
C30A C25 C18 121.8(4) . . ?
C26 C25 C18 121.40(11) . . ?
C30B C25 C18 118.3(3) . . ?
C27 C26 C25 120.69(13) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C28A C27 C26 123.7(4) . . ?
C26 C27 C28B 118.4(4) . . ?
C28A C27 H27A 118.2 . . ?
C26 C27 H27A 118.2 . . ?
C26 C27 H27B 120.8 . . ?
C28B C27 H27B 120.8 . . ?
C2A C1A C10A 118.2(3) . . ?
C2A C1A C11 120.4(2) . . ?
C10A C1A C11 121.3(2) . . ?
C1A C2A C3A 121.5(3) . . ?
C1A C2A H2A 119.3 . . ?
C3A C2A H2A 119.3 . . ?
C8A C3A C4A 119.1(3) . . ?
C8A C3A C2A 119.3(3) . . ?
C4A C3A C2A 121.6(3) . . ?
C5A C4A C3A 120.8(3) . . ?
C5A C4A H4A 119.6 . . ?
C3A C4A H4A 119.6 . . ?
C4A C5A C6A 121.2(4) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A H5A 119.4 . . ?
C7A C6A C5A 119.7(5) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C6A C7A C8A 120.9(4) . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A H7A 119.5 . . ?
C9A C8A C3A 118.5(3) . . ?
C9A C8A C7A 123.3(4) . . ?
C3A C8A C7A 118.2(4) . . ?
C10A C9A C8A 120.9(2) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C9A C10A C1A 121.6(2) . . ?
C9A C10A H10A 119.2 . . ?
C1A C10A H10A 119.2 . . ?
C2B C1B C10B 121.2(7) . . ?
C2B C1B C11 119.4(5) . . ?
C10B C1B C11 119.4(6) . . ?
C1B C2B C3B 119.8(9) . . ?
C1B C2B H2B 120.1 . . ?
C3B C2B H2B 120.1 . . ?
C8B C3B C4B 120.8(9) . . ?
C8B C3B C2B 118.8(11) . . ?
C4B C3B C2B 120.4(13) . . ?
C5B C4B C3B 120.1(9) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C6B C5B C4B 121.0(13) . . ?
C6B C5B H5B 119.5 . . ?
C4B C5B H5B 119.5 . . ?
C5B C6B C7B 121.4(18) . . ?
C5B C6B H6B 119.3 . . ?
C7B C6B H6B 119.3 . . ?
C6B C7B C8B 119.5(12) . . ?
C6B C7B H7B 120.2 . . ?
C8B C7B H7B 120.2 . . ?
C9B C8B C3B 119.3(8) . . ?
C9B C8B C7B 124.4(8) . . ?
C3B C8B C7B 116.4(9) . . ?
C10B C9B C8B 121.9(6) . . ?
C10B C9B H9B 119.1 . . ?
C8B C9B H9B 119.1 . . ?
C9B C10B C1B 119.0(6) . . ?
C9B C10B H10B 120.5 . . ?
C1B C10B H10B 120.5 . . ?
C27 C28A C29A 116.2(7) . . ?
C27 C28A C31A 121.2(6) . . ?
C29A C28A C31A 122.6(7) . . ?
C28A C29A C30A 121.4(7) . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A H29A 119.3 . . ?
C25 C30A C29A 121.9(6) . . ?
C25 C30A H30A 119.0 . . ?
C29A C30A H30A 119.0 . . ?
C32A C31A C40A 120.6(4) . . ?
C32A C31A C28A 118.0(4) . . ?
C40A C31A C28A 121.4(4) . . ?
C31A C32A C33A 121.1(3) . . ?
C31A C32A H32 119.4 . . ?
C33A C32A H32 119.4 . . ?
C34A C33A C32A 120.2(3) . . ?
C34A C33A H33 119.9 . . ?
C32A C33A H33 119.9 . . ?
C33A C34A C35A 120.5(3) . . ?
C33A C34A H34 119.8 . . ?
C35A C34A H34 119.8 . . ?
C34A C35A C36A 121.7(3) . . ?
C34A C35A C40A 119.5(2) . . ?
C36A C35A C40A 118.8(2) . . ?
C37A C36A C35A 121.9(3) . . ?
C37A C36A H36 119.1 . . ?
C35A C36A H36 119.1 . . ?
C36A C37A C38A 119.6(3) . . ?
C36A C37A H37A 120.2 . . ?
C38A C37A H37A 120.2 . . ?
C39A C38A C37A 120.6(3) . . ?
C39A C38A H38 119.7 . . ?
C37A C38A H38 119.7 . . ?
C38A C39A C40A 120.8(2) . . ?
C38A C39A H39 119.6 . . ?
C40A C39A H39 119.6 . . ?
C39A C40A C35A 118.4(2) . . ?
C39A C40A C31A 123.6(3) . . ?
C35A C40A C31A 118.0(3) . . ?
C29B C28B C27 119.7(7) . . ?
C29B C28B C31B 119.8(7) . . ?
C27 C28B C31B 120.3(6) . . ?
C30B C29B C28B 120.3(6) . . ?
C30B C29B H29B 119.8 . . ?
C28B C29B H29B 119.8 . . ?
C29B C30B C25 120.0(6) . . ?
C29B C30B H30B 120.0 . . ?
C25 C30B H30B 120.0 . . ?
C32B C31B C40B 118.3(4) . . ?
C32B C31B C28B 118.6(4) . . ?
C40B C31B C28B 123.1(4) . . ?
C31B C32B C33B 122.1(3) . . ?
C31B C32B H32B 119.0 . . ?
C33B C32B H32B 119.0 . . ?
C34B C33B C32B 119.6(3) . . ?
C34B C33B H33B 120.2 . . ?
C32B C33B H33B 120.2 . . ?
C33B C34B C35B 121.2(3) . . ?
C33B C34B H34B 119.4 . . ?
C35B C34B H34B 119.4 . . ?
C34B C35B C36B 121.4(3) . . ?
C34B C35B C40B 119.6(3) . . ?
C36B C35B C40B 118.9(3) . . ?
C37B C36B C35B 121.6(3) . . ?
C37B C36B H36B 119.2 . . ?
C35B C36B H36B 119.2 . . ?
C36B C37B C38B 119.8(3) . . ?
C36B C37B H37B 120.1 . . ?
C38B C37B H37B 120.1 . . ?
C39B C38B C37B 120.9(3) . . ?
C39B C38B H38B 119.5 . . ?
C37B C38B H38B 119.5 . . ?
C38B C39B C40B 120.9(2) . . ?
C38B C39B H39B 119.5 . . ?
C40B C39B H39B 119.5 . . ?
C39B C40B C35B 117.8(2) . . ?
C39B C40B C31B 123.0(3) . . ?
C35B C40B C31B 119.2(3) . . ?
C51 O50 H50 109.5 . . ?
C52 C51 O50 113.4(10) . . ?
C52 C51 H51A 108.9 . . ?
O50 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
O50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C11 C12 C13 178.60(11) . . . . ?
C1A C11 C12 C13 4.9(2) . . . . ?
C1B C11 C12 C13 -15.7(4) . . . . ?
C24 C11 C12 C17 -1.08(17) . . . . ?
C1A C11 C12 C17 -174.83(16) . . . . ?
C1B C11 C12 C17 164.7(3) . . . . ?
C11 C12 C13 C14 -179.26(12) . . . . ?
C17 C12 C13 C14 0.43(18) . . . . ?
C12 C13 C14 C15 -0.57(19) . . . . ?
C13 C14 C15 C16 -0.2(2) . . . . ?
C14 C15 C16 C17 1.0(2) . . . . ?
C15 C16 C17 C18 178.69(12) . . . . ?
C15 C16 C17 C12 -1.14(19) . . . . ?
C11 C12 C17 C18 0.25(17) . . . . ?
C13 C12 C17 C18 -179.44(11) . . . . ?
C11 C12 C17 C16 -179.91(11) . . . . ?
C13 C12 C17 C16 0.40(17) . . . . ?
C16 C17 C18 C19 -178.65(11) . . . . ?
C12 C17 C18 C19 1.19(17) . . . . ?
C16 C17 C18 C25 1.81(17) . . . . ?
C12 C17 C18 C25 -178.35(11) . . . . ?
C17 C18 C19 C20 177.63(11) . . . . ?
C25 C18 C19 C20 -2.84(17) . . . . ?
C17 C18 C19 C24 -1.78(17) . . . . ?
C25 C18 C19 C24 177.75(10) . . . . ?
C18 C19 C20 C21 -179.59(11) . . . . ?
C24 C19 C20 C21 -0.17(17) . . . . ?
C19 C20 C21 C22 -0.70(18) . . . . ?
C20 C21 C22 C23 0.64(19) . . . . ?
C21 C22 C23 C24 0.31(19) . . . . ?
C12 C11 C24 C23 -179.04(11) . . . . ?
C1A C11 C24 C23 -5.3(2) . . . . ?
C1B C11 C24 C23 16.1(4) . . . . ?
C12 C11 C24 C19 0.49(17) . . . . ?
C1A C11 C24 C19 174.27(16) . . . . ?
C1B C11 C24 C19 -164.4(3) . . . . ?
C22 C23 C24 C11 178.39(12) . . . . ?
C22 C23 C24 C19 -1.15(17) . . . . ?
C18 C19 C24 C11 0.94(17) . . . . ?
C20 C19 C24 C11 -178.49(10) . . . . ?
C18 C19 C24 C23 -179.50(11) . . . . ?
C20 C19 C24 C23 1.06(16) . . . . ?
C19 C18 C25 C30A -102.6(3) . . . . ?
C17 C18 C25 C30A 77.0(3) . . . . ?
C19 C18 C25 C26 91.62(15) . . . . ?
C17 C18 C25 C26 -88.85(15) . . . . ?
C19 C18 C25 C30B -83.2(3) . . . . ?
C17 C18 C25 C30B 96.4(3) . . . . ?
C30A C25 C26 C27 8.1(3) . . . . ?
C30B C25 C26 C27 -10.5(3) . . . . ?
C18 C25 C26 C27 174.77(12) . . . . ?
C25 C26 C27 C28A -9.5(4) . . . . ?
C25 C26 C27 C28B 6.8(4) . . . . ?
C12 C11 C1A C2A -87.2(3) . . . . ?
C24 C11 C1A C2A 99.0(3) . . . . ?
C12 C11 C1A C10A 90.5(3) . . . . ?
C24 C11 C1A C10A -83.3(3) . . . . ?
C10A C1A C2A C3A 0.9(4) . . . . ?
C11 C1A C2A C3A 178.7(2) . . . . ?
C1A C2A C3A C8A -0.6(4) . . . . ?
C1A C2A C3A C4A 178.4(3) . . . . ?
C8A C3A C4A C5A 1.6(5) . . . . ?
C2A C3A C4A C5A -177.4(3) . . . . ?
C3A C4A C5A C6A -3.0(6) . . . . ?
C4A C5A C6A C7A 3.0(9) . . . . ?
C5A C6A C7A C8A -1.5(9) . . . . ?
C4A C3A C8A C9A -178.8(3) . . . . ?
C2A C3A C8A C9A 0.2(6) . . . . ?
C4A C3A C8A C7A -0.3(6) . . . . ?
C2A C3A C8A C7A 178.8(3) . . . . ?
C6A C7A C8A C9A 178.7(5) . . . . ?
C6A C7A C8A C3A 0.2(7) . . . . ?
C3A C8A C9A C10A -0.2(5) . . . . ?
C7A C8A C9A C10A -178.7(3) . . . . ?
C8A C9A C10A C1A 0.6(4) . . . . ?
C2A C1A C10A C9A -0.9(4) . . . . ?
C11 C1A C10A C9A -178.7(2) . . . . ?
C12 C11 C1B C2B 105.1(7) . . . . ?
C24 C11 C1B C2B -89.5(8) . . . . ?
C12 C11 C1B C10B -74.6(8) . . . . ?
C24 C11 C1B C10B 90.8(7) . . . . ?
C10B C1B C2B C3B 0.3(13) . . . . ?
C11 C1B C2B C3B -179.4(8) . . . . ?
C1B C2B C3B C8B -0.2(15) . . . . ?
C1B C2B C3B C4B -179.6(9) . . . . ?
C8B C3B C4B C5B 0.1(16) . . . . ?
C2B C3B C4B C5B 179.4(9) . . . . ?
C3B C4B C5B C6B -5.8(19) . . . . ?
C4B C5B C6B C7B 11(3) . . . . ?
C5B C6B C7B C8B -11(3) . . . . ?
C4B C3B C8B C9B -179.4(9) . . . . ?
C2B C3B C8B C9B 1.3(16) . . . . ?
C4B C3B C8B C7B 0.3(16) . . . . ?
C2B C3B C8B C7B -179.0(9) . . . . ?
C6B C7B C8B C9B -175.6(15) . . . . ?
C6B C7B C8B C3B 4.7(18) . . . . ?
C3B C8B C9B C10B -2.5(13) . . . . ?
C7B C8B C9B C10B 177.9(7) . . . . ?
C8B C9B C10B C1B 2.5(10) . . . . ?
C2B C1B C10B C9B -1.3(12) . . . . ?
C11 C1B C10B C9B 178.3(6) . . . . ?
C26 C27 C28A C29A 7.2(6) . . . . ?
C26 C27 C28A C31A -173.4(3) . . . . ?
C27 C28A C29A C30A -4.5(7) . . . . ?
C31A C28A C29A C30A 176.2(4) . . . . ?
C26 C25 C30A C29A -5.6(5) . . . . ?
C18 C25 C30A C29A -172.3(3) . . . . ?
C28A C29A C30A C25 4.0(7) . . . . ?
C27 C28A C31A C32A 113.0(6) . . . . ?
C29A C28A C31A C32A -67.7(6) . . . . ?
C27 C28A C31A C40A -67.4(5) . . . . ?
C29A C28A C31A C40A 111.9(6) . . . . ?
C40A C31A C32A C33A 1.2(5) . . . . ?
C28A C31A C32A C33A -179.1(4) . . . . ?
C31A C32A C33A C34A -2.4(5) . . . . ?
C32A C33A C34A C35A 1.3(5) . . . . ?
C33A C34A C35A C36A -178.2(3) . . . . ?
C33A C34A C35A C40A 0.9(5) . . . . ?
C34A C35A C36A C37A 179.5(3) . . . . ?
C40A C35A C36A C37A 0.3(4) . . . . ?
C35A C36A C37A C38A 0.4(5) . . . . ?
C36A C37A C38A C39A -0.6(5) . . . . ?
C37A C38A C39A C40A 0.1(4) . . . . ?
C38A C39A C40A C35A 0.6(3) . . . . ?
C38A C39A C40A C31A -177.2(3) . . . . ?
C34A C35A C40A C39A -180.0(3) . . . . ?
C36A C35A C40A C39A -0.8(3) . . . . ?
C34A C35A C40A C31A -2.0(4) . . . . ?
C36A C35A C40A C31A 177.1(3) . . . . ?
C32A C31A C40A C39A 178.8(3) . . . . ?
C28A C31A C40A C39A -0.8(6) . . . . ?
C32A C31A C40A C35A 1.0(5) . . . . ?
C28A C31A C40A C35A -178.7(4) . . . . ?
C26 C27 C28B C29B -1.6(7) . . . . ?
C26 C27 C28B C31B -175.5(4) . . . . ?
C27 C28B C29B C30B 0.3(8) . . . . ?
C31B C28B C29B C30B 174.3(5) . . . . ?
C28B C29B C30B C25 -3.9(8) . . . . ?
C26 C25 C30B C29B 9.1(6) . . . . ?
C18 C25 C30B C29B -176.0(4) . . . . ?
C29B C28B C31B C32B -124.9(5) . . . . ?
C27 C28B C31B C32B 49.0(8) . . . . ?
C29B C28B C31B C40B 54.6(8) . . . . ?
C27 C28B C31B C40B -131.4(4) . . . . ?
C40B C31B C32B C33B 0.1(6) . . . . ?
C28B C31B C32B C33B 179.7(5) . . . . ?
C31B C32B C33B C34B -1.2(6) . . . . ?
C32B C33B C34B C35B 0.6(6) . . . . ?
C33B C34B C35B C36B -179.6(3) . . . . ?
C33B C34B C35B C40B 1.0(5) . . . . ?
C34B C35B C36B C37B -178.1(3) . . . . ?
C40B C35B C36B C37B 1.3(4) . . . . ?
C35B C36B C37B C38B 0.8(4) . . . . ?
C36B C37B C38B C39B -1.6(4) . . . . ?
C37B C38B C39B C40B 0.2(4) . . . . ?
C38B C39B C40B C35B 1.9(4) . . . . ?
C38B C39B C40B C31B -179.3(3) . . . . ?
C34B C35B C40B C39B 176.8(3) . . . . ?
C36B C35B C40B C39B -2.6(3) . . . . ?
C34B C35B C40B C31B -2.1(4) . . . . ?
C36B C35B C40B C31B 178.6(3) . . . . ?
C32B C31B C40B C39B -177.3(3) . . . . ?
C28B C31B C40B C39B 3.2(7) . . . . ?
C32B C31B C40B C35B 1.5(5) . . . . ?
C28B C31B C40B C35B -178.0(5) . . . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_A02
_database_code_depnum_ccdc_archive 'CCDC 2109299'
loop_
_audit_author_name
_audit_author_address
'Enomoto Riku'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
'9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene ethanol solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H26, 0.2(C2 H6 O)'
_chemical_formula_sum            'C40.4 H27.2 O0.2'
_exptl_crystal_recrystallization_method 
'Recrystallized in a mixture of toluene and ethanol (1:3 by volume),which contained small amount of PtOEP(CAS 31248-39-2).'
_chemical_melting_point          526

_exptl_crystal_description       plate
_exptl_crystal_colour            'light pink and transparent'
_diffrn_ambient_temperature      93(2)
_chemical_formula_weight         515.82

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_chemical_absolute_configuration ?

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

_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.
;

_cell_length_a                   18.8388(4)
_cell_length_b                   7.4948(2)
_cell_length_c                   38.7701(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.653(2)
_cell_angle_gamma                90
_cell_volume                     5437.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    16707
_cell_measurement_theta_min      4.593
_cell_measurement_theta_max      76.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             2170
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.923
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16707
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         4.593
_diffrn_reflns_theta_max         76.501
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5426
_reflns_number_gt                4069
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+1.7964P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_extinction_coef       0.00036(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5426
_refine_ls_number_parameters     592
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0470
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 0.78363(7) 0.2776(2) 0.65322(4) 0.0290(3) Uani 1 1 d . . . . .
C12 C 0.75239(7) 0.39286(19) 0.67576(4) 0.0285(3) Uani 1 1 d . . . . .
C13 C 0.76953(8) 0.3839(2) 0.71271(4) 0.0336(3) Uani 1 1 d . . . . .
H13 H 0.803460 0.298567 0.722373 0.040 Uiso 1 1 calc R U . . .
C14 C 0.73833(8) 0.4947(2) 0.73421(4) 0.0363(4) Uani 1 1 d . . . . .
H14 H 0.750390 0.485311 0.758619 0.044 Uiso 1 1 calc R U . . .
C15 C 0.68803(9) 0.6241(2) 0.72059(4) 0.0368(4) Uani 1 1 d . . . . .
H15 H 0.666271 0.700677 0.735827 0.044 Uiso 1 1 calc R U . . .
C16 C 0.67089(8) 0.6387(2) 0.68569(4) 0.0350(3) Uani 1 1 d . . . . .
H16 H 0.637768 0.727731 0.676861 0.042 Uiso 1 1 calc R U . . .
C17 C 0.70122(7) 0.52409(19) 0.66193(4) 0.0290(3) Uani 1 1 d . . . . .
C18 C 0.68222(7) 0.53704(19) 0.62589(4) 0.0272(3) Uani 1 1 d . . . . .
C19 C 0.71200(7) 0.41904(18) 0.60336(3) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.69173(7) 0.42356(19) 0.56660(4) 0.0283(3) Uani 1 1 d . . . . .
H20 H 0.657617 0.508859 0.557097 0.034 Uiso 1 1 calc R U . . .
C21 C 0.72046(7) 0.3081(2) 0.54515(4) 0.0302(3) Uani 1 1 d . . . . .
H21 H 0.705701 0.312148 0.520884 0.036 Uiso 1 1 calc R U . . .
C22 C 0.77232(8) 0.1812(2) 0.55857(4) 0.0326(3) Uani 1 1 d . . . . .
H22 H 0.792570 0.102140 0.543238 0.039 Uiso 1 1 calc R U . . .
C23 C 0.79315(7) 0.1723(2) 0.59328(4) 0.0310(3) Uani 1 1 d . . . . .
H23 H 0.828053 0.086855 0.601861 0.037 Uiso 1 1 calc R U . . .
C24 C 0.76377(7) 0.28854(18) 0.61718(4) 0.0261(3) Uani 1 1 d . . . . .
C25 C 0.63030(7) 0.6785(2) 0.61225(4) 0.0294(3) Uani 1 1 d . . . . .
C26 C 0.55733(8) 0.6473(2) 0.60771(4) 0.0358(4) Uani 1 1 d . . . . .
H26 H 0.539749 0.531060 0.611540 0.043 Uiso 1 1 calc R U . . .
C27 C 0.50955(8) 0.7839(2) 0.59765(4) 0.0371(4) Uani 1 1 d . . . . .
H27A H 0.460478 0.754869 0.592059 0.045 Uiso 0.5100(16) 1 calc R U P A 1
H27B H 0.459513 0.764313 0.596528 0.045 Uiso 0.4900(16) 1 calc R U P A -2
C30 C 0.65393(9) 0.8478(2) 0.60560(5) 0.0503(5) Uani 1 1 d . . . . .
H30A H 0.702783 0.872880 0.603775 0.060 Uiso 0.5100(16) 1 calc R U P A 1
H30B H 0.703115 0.872207 0.612183 0.060 Uiso 0.4900(16) 1 calc R U P A -2
C1A C 0.8308(2) 0.1307(5) 0.66756(12) 0.0269(9) Uani 0.674(3) 1 d . . P B 1
C2A C 0.80430(16) -0.0402(3) 0.67442(6) 0.0331(6) Uani 0.674(3) 1 d . . P B 1
H2A H 0.754654 -0.063527 0.669198 0.040 Uiso 0.674(3) 1 calc R U P B 1
C3A C 0.84831(12) -0.1727(3) 0.68837(6) 0.0363(6) Uani 0.674(3) 1 d . . P B 1
H3A H 0.828563 -0.286347 0.692441 0.044 Uiso 0.674(3) 1 calc R U P B 1
C4A C 0.9210(4) -0.1459(6) 0.69675(16) 0.0339(11) Uani 0.674(3) 1 d . . P B 1
C5A C 0.9706(2) -0.2795(5) 0.71050(9) 0.0462(8) Uani 0.674(3) 1 d . . P B 1
H5A H 0.953512 -0.395762 0.714792 0.055 Uiso 0.674(3) 1 calc R U P B 1
C6A C 1.0422(5) -0.2437(9) 0.7176(3) 0.0517(15) Uani 0.674(3) 1 d . U P B 1
H6A H 1.073657 -0.333302 0.727769 0.062 Uiso 0.674(3) 1 calc R U P B 1
C7A C 1.0687(2) -0.0793(7) 0.71023(11) 0.0628(11) Uani 0.674(3) 1 d . . P B 1
H7A H 1.118775 -0.058753 0.714010 0.075 Uiso 0.674(3) 1 calc R U P B 1
C8A C 1.02438(17) 0.0552(5) 0.69753(8) 0.0568(9) Uani 0.674(3) 1 d . . P B 1
H8A H 1.043556 0.169877 0.693820 0.068 Uiso 0.674(3) 1 calc R U P B 1
C9A C 0.9504(2) 0.0254(7) 0.68986(11) 0.0372(10) Uani 0.674(3) 1 d . . P B 1
C10A C 0.90275(17) 0.1607(4) 0.67565(6) 0.0340(6) Uani 0.674(3) 1 d . . P B 1
H10A H 0.921301 0.275754 0.671619 0.041 Uiso 0.674(3) 1 calc R U P B 1
C1B C 0.8514(4) 0.1750(12) 0.6689(2) 0.0225(17) Uani 0.326(3) 1 d . U P B 2
C2B C 0.9189(3) 0.2632(11) 0.67548(15) 0.0419(14) Uani 0.326(3) 1 d . . P B 2
H2B H 0.922819 0.385395 0.669477 0.050 Uiso 0.326(3) 1 calc R U P B 2
C3B C 0.9771(3) 0.1749(8) 0.69015(15) 0.0475(16) Uani 0.326(3) 1 d . . P B 2
H3B H 1.020957 0.237312 0.695019 0.057 Uiso 0.326(3) 1 calc R U P B 2
C4B C 0.9744(5) -0.0038(15) 0.6983(2) 0.042(2) Uani 0.326(3) 1 d . . P B 2
C5B C 1.0346(4) -0.1070(17) 0.7125(2) 0.062(2) Uani 0.326(3) 1 d . U P B 2
H5B H 1.079272 -0.049372 0.718485 0.075 Uiso 0.326(3) 1 calc R U P B 2
C6B C 1.0291(11) -0.296(2) 0.7178(6) 0.064(4) Uani 0.326(3) 1 d . U P B 2
H6B H 1.070484 -0.366620 0.723866 0.076 Uiso 0.326(3) 1 calc R U P B 2
C7B C 0.9625(5) -0.3699(13) 0.7139(2) 0.062(2) Uani 0.326(3) 1 d . U P B 2
H7B H 0.956628 -0.489607 0.721122 0.074 Uiso 0.326(3) 1 calc R U P B 2
C8B C 0.9046(4) -0.2768(10) 0.69997(14) 0.0487(16) Uani 0.326(3) 1 d . . P B 2
H8B H 0.859555 -0.334488 0.695547 0.058 Uiso 0.326(3) 1 calc R U P B 2
C9B C 0.9109(8) -0.0929(14) 0.6919(3) 0.034(2) Uani 0.326(3) 1 d . U P B 2
C10B C 0.8469(3) 0.0005(7) 0.67720(12) 0.0304(12) Uani 0.326(3) 1 d . . P B 2
H10B H 0.802384 -0.060268 0.673493 0.037 Uiso 0.326(3) 1 calc R U P B 2
C31A C 0.4726(3) 1.0929(9) 0.58861(14) 0.0274(10) Uani 0.5100(16) 1 d . . P A 1
C29A C 0.5996(3) 0.9844(9) 0.60158(13) 0.0320(11) Uani 0.5100(16) 1 d . . P A 1
H29A H 0.613800 1.106070 0.603151 0.038 Uiso 0.5100(16) 1 calc R U P A 1
C28A C 0.5283(8) 0.945(2) 0.5956(3) 0.0271(17) Uani 0.5100(16) 1 d . . P A 1
C32A C 0.4649(2) 1.2117(5) 0.61432(10) 0.0296(7) Uani 0.5100(16) 1 d . . P A 1
H32 H 0.494400 1.202787 0.635856 0.036 Uiso 0.5100(16) 1 calc R U P A 1
C33A C 0.4134(2) 1.3484(5) 0.60915(11) 0.0341(9) Uani 0.5100(16) 1 d . . P A 1
H33 H 0.406947 1.427535 0.627683 0.041 Uiso 0.5100(16) 1 calc R U P A 1
C34A C 0.3730(2) 1.3687(7) 0.57820(14) 0.0343(9) Uani 0.5100(16) 1 d . . P A 1
H34 H 0.339329 1.463259 0.575028 0.041 Uiso 0.5100(16) 1 calc R U P A 1
C35A C 0.38067(14) 1.2502(4) 0.55061(8) 0.0301(6) Uani 0.5100(16) 1 d . . P A 1
C36A C 0.34043(15) 1.2688(4) 0.51761(8) 0.0359(7) Uani 0.5100(16) 1 d . . P A 1
H36 H 0.306492 1.362676 0.513986 0.043 Uiso 0.5100(16) 1 calc R U P A 1
C37A C 0.3491(3) 1.1559(7) 0.49102(12) 0.0399(12) Uani 0.5100(16) 1 d . . P A 1
H37 H 0.322694 1.173704 0.468895 0.048 Uiso 0.5100(16) 1 calc R U P A 1
C38A C 0.39733(15) 1.0128(4) 0.49632(7) 0.0348(7) Uani 0.5100(16) 1 d . . P A 1
H38 H 0.402265 0.931737 0.477915 0.042 Uiso 0.5100(16) 1 calc R U P A 1
C39A C 0.43726(14) 0.9892(4) 0.52785(7) 0.0300(6) Uani 0.5100(16) 1 d . . P A 1
H39 H 0.469883 0.892319 0.530939 0.036 Uiso 0.5100(16) 1 calc R U P A 1
C40A C 0.43079(13) 1.1063(4) 0.55576(7) 0.0263(6) Uani 0.5100(16) 1 d . . P A 1
C28B C 0.5384(9) 0.966(2) 0.5884(3) 0.0299(19) Uani 0.4900(16) 1 d . . P A -2
C29B C 0.6129(3) 0.9849(9) 0.59030(14) 0.0307(11) Uani 0.4900(16) 1 d . . P A
-2
H29B H 0.634070 1.087724 0.581426 0.037 Uiso 0.4900(16) 1 calc R U P A -2
C31B C 0.4896(3) 1.1152(8) 0.57969(14) 0.0257(10) Uani 0.4900(16) 1 d . . P A
-2
C32B C 0.4407(2) 1.1588(6) 0.60243(11) 0.0312(8) Uani 0.4900(16) 1 d . . P A -2
H32B H 0.439377 1.089402 0.622858 0.037 Uiso 0.4900(16) 1 calc R U P A -2
C33B C 0.3925(2) 1.3037(6) 0.59614(15) 0.0350(9) Uani 0.4900(16) 1 d . . P A -2
H33B H 0.358780 1.328286 0.611937 0.042 Uiso 0.4900(16) 1 calc R U P A -2
C34B C 0.3946(2) 1.4070(6) 0.56758(13) 0.0383(10) Uani 0.4900(16) 1 d . . P A
-2
H34B H 0.362429 1.504517 0.563755 0.046 Uiso 0.4900(16) 1 calc R U P A -2
C35B C 0.44327(16) 1.3730(4) 0.54351(8) 0.0336(7) Uani 0.4900(16) 1 d . . P A
-2
C36B C 0.44636(17) 1.4805(5) 0.51373(9) 0.0417(8) Uani 0.4900(16) 1 d . . P A
-2
H36B H 0.415585 1.580915 0.510223 0.050 Uiso 0.4900(16) 1 calc R U P A -2
C37B C 0.49235(19) 1.4440(5) 0.48990(9) 0.0441(8) Uani 0.4900(16) 1 d . . P A
-2
H37B H 0.494032 1.519498 0.470325 0.053 Uiso 0.4900(16) 1 calc R U P A -2
C38B C 0.53709(17) 1.2942(5) 0.49451(8) 0.0419(8) Uani 0.4900(16) 1 d . . P A
-2
H38B H 0.568130 1.267121 0.477592 0.050 Uiso 0.4900(16) 1 calc R U P A -2
C39B C 0.53676(16) 1.1862(4) 0.52310(8) 0.0329(7) Uani 0.4900(16) 1 d . . P A
-2
H39B H 0.567414 1.085266 0.525642 0.040 Uiso 0.4900(16) 1 calc R U P A -2
C40B C 0.49108(14) 1.2236(4) 0.54893(8) 0.0275(6) Uani 0.4900(16) 1 d . . P A
-2
C51 C 0.2341(7) 1.2194(18) 0.5082(4) 0.048(4) Uani 0.198(3) 1 d . U P C -2
H51A H 0.219092 1.343926 0.502852 0.057 Uiso 0.198(3) 1 calc R U P C -2
H51B H 0.251479 1.213274 0.533225 0.057 Uiso 0.198(3) 1 calc R U P C -2
C52 C 0.2922(6) 1.177(2) 0.4888(4) 0.042(3) Uani 0.198(3) 1 d . U P C -2
H52A H 0.273497 1.150051 0.464715 0.063 Uiso 0.198(3) 1 calc R U P C -2
H52B H 0.317855 1.072658 0.499175 0.063 Uiso 0.198(3) 1 calc R U P C -2
H52C H 0.324887 1.278707 0.489289 0.063 Uiso 0.198(3) 1 calc R U P C -2
O50 O 0.1714(6) 1.1028(12) 0.5013(2) 0.045(2) Uani 0.198(3) 1 d . U P C -2
H50 H 0.181456 1.000662 0.509303 0.068 Uiso 0.198(3) 1 calc R U P C -2


_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
C11 C12 1.405(2) . ?
C11 C24 1.4064(19) . ?
C11 C1A 1.482(5) . ?
C11 C1B 1.552(9) . ?
C12 C13 1.433(2) . ?
C12 C17 1.437(2) . ?
C13 C14 1.358(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.359(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.427(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.4047(19) . ?
C18 C19 1.405(2) . ?
C18 C25 1.497(2) . ?
C19 C20 1.4325(19) . ?
C19 C24 1.4402(19) . ?
C20 C21 1.356(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.418(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.359(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.429(2) . ?
C23 H23 0.9500 . ?
C25 C30 1.379(2) . ?
C25 C26 1.385(2) . ?
C26 C27 1.389(2) . ?
C26 H26 0.9500 . ?
C27 C28A 1.261(15) . ?
C27 C28B 1.525(14) . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
C30 C29B 1.378(7) . ?
C30 C29A 1.443(7) . ?
C30 H30A 0.9500 . ?
C30 H30B 0.9500 . ?
C1A C10A 1.374(4) . ?
C1A C2A 1.411(4) . ?
C2A C3A 1.365(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(8) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.429(6) . ?
C4A C9A 1.435(8) . ?
C5A C6A 1.373(10) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.373(9) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.364(6) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.409(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.422(5) . ?
C10A H10A 0.9500 . ?
C1B C10B 1.352(9) . ?
C1B C2B 1.430(8) . ?
C2B C3B 1.348(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.378(13) . ?
C3B H3B 0.9500 . ?
C4B C9B 1.37(2) . ?
C4B C5B 1.430(13) . ?
C5B C6B 1.435(18) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.37(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.354(11) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.421(9) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.454(13) . ?
C10B H10B 0.9500 . ?
C31A C32A 1.356(7) . ?
C31A C40A 1.421(7) . ?
C31A C28A 1.531(16) . ?
C29A C28A 1.369(17) . ?
C29A H29A 0.9500 . ?
C32A C33A 1.410(5) . ?
C32A H32 0.9500 . ?
C33A C34A 1.353(6) . ?
C33A H33 0.9500 . ?
C34A C35A 1.410(6) . ?
C34A H34 0.9500 . ?
C35A C36A 1.416(4) . ?
C35A C40A 1.433(4) . ?
C36A C37A 1.358(6) . ?
C36A H36 0.9500 . ?
C37A C38A 1.405(6) . ?
C37A H37 0.9500 . ?
C38A C39A 1.370(4) . ?
C38A H38 0.9500 . ?
C39A C40A 1.409(4) . ?
C39A H39 0.9500 . ?
C28B C29B 1.404(17) . ?
C28B C31B 1.463(18) . ?
C29B H29B 0.9500 . ?
C31B C32B 1.387(5) . ?
C31B C40B 1.446(6) . ?
C32B C33B 1.418(6) . ?
C32B H32B 0.9500 . ?
C33B C34B 1.355(7) . ?
C33B H33B 0.9500 . ?
C34B C35B 1.406(6) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.415(5) . ?
C35B C40B 1.437(4) . ?
C36B C37B 1.366(5) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.403(5) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.373(4) . ?
C38B H38B 0.9500 . ?
C39B C40B 1.422(4) . ?
C39B H39B 0.9500 . ?
C51 C52 1.432(17) . ?
C51 O50 1.468(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
O50 H50 0.8400 . ?

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
C12 C11 C24 119.98(12) . . ?
C12 C11 C1A 120.0(2) . . ?
C24 C11 C1A 119.6(2) . . ?
C12 C11 C1B 116.5(4) . . ?
C24 C11 C1B 121.9(4) . . ?
C11 C12 C13 122.05(13) . . ?
C11 C12 C17 119.99(13) . . ?
C13 C12 C17 117.96(13) . . ?
C14 C13 C12 121.43(14) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C13 C14 C15 120.61(14) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C16 C15 C14 119.90(14) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.87(14) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 H16 119.1 . . ?
C18 C17 C16 121.71(13) . . ?
C18 C17 C12 120.07(13) . . ?
C16 C17 C12 118.21(13) . . ?
C17 C18 C19 120.06(12) . . ?
C17 C18 C25 118.76(12) . . ?
C19 C18 C25 121.18(12) . . ?
C18 C19 C20 121.62(12) . . ?
C18 C19 C24 119.88(12) . . ?
C20 C19 C24 118.50(12) . . ?
C21 C20 C19 121.06(13) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.66(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.25(13) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.53(13) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C11 C24 C23 122.02(12) . . ?
C11 C24 C19 119.99(12) . . ?
C23 C24 C19 117.99(12) . . ?
C30 C25 C26 117.94(14) . . ?
C30 C25 C18 120.40(13) . . ?
C26 C25 C18 121.57(14) . . ?
C25 C26 C27 120.84(15) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28A C27 C26 123.0(7) . . ?
C26 C27 C28B 119.2(7) . . ?
C28A C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
C26 C27 H27B 120.4 . . ?
C28B C27 H27B 120.4 . . ?
C29B C30 C25 126.1(3) . . ?
C25 C30 C29A 115.6(3) . . ?
C25 C30 H30A 122.2 . . ?
C29A C30 H30A 122.2 . . ?
C29B C30 H30B 116.9 . . ?
C25 C30 H30B 116.9 . . ?
C10A C1A C2A 117.8(4) . . ?
C10A C1A C11 119.8(3) . . ?
C2A C1A C11 122.4(3) . . ?
C3A C2A C1A 121.6(3) . . ?
C3A C2A H2A 119.2 . . ?
C1A C2A H2A 119.2 . . ?
C2A C3A C4A 121.7(3) . . ?
C2A C3A H3A 119.1 . . ?
C4A C3A H3A 119.1 . . ?
C3A C4A C5A 124.8(4) . . ?
C3A C4A C9A 118.6(4) . . ?
C5A C4A C9A 116.6(5) . . ?
C6A C5A C4A 121.5(5) . . ?
C6A C5A H5A 119.2 . . ?
C4A C5A H5A 119.2 . . ?
C7A C6A C5A 120.4(6) . . ?
C7A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C8A C7A C6A 121.1(5) . . ?
C8A C7A H7A 119.5 . . ?
C6A C7A H7A 119.5 . . ?
C7A C8A C9A 120.6(4) . . ?
C7A C8A H8A 119.7 . . ?
C9A C8A H8A 119.7 . . ?
C8A C9A C10A 122.2(4) . . ?
C8A C9A C4A 119.7(4) . . ?
C10A C9A C4A 118.1(4) . . ?
C1A C10A C9A 122.2(4) . . ?
C1A C10A H10A 118.9 . . ?
C9A C10A H10A 118.9 . . ?
C10B C1B C2B 118.9(7) . . ?
C10B C1B C11 120.1(6) . . ?
C2B C1B C11 121.0(6) . . ?
C3B C2B C1B 120.7(7) . . ?
C3B C2B H2B 119.6 . . ?
C1B C2B H2B 119.6 . . ?
C2B C3B C4B 121.6(7) . . ?
C2B C3B H3B 119.2 . . ?
C4B C3B H3B 119.2 . . ?
C9B C4B C3B 119.3(8) . . ?
C9B C4B C5B 116.4(10) . . ?
C3B C4B C5B 124.4(10) . . ?
C4B C5B C6B 121.4(13) . . ?
C4B C5B H5B 119.3 . . ?
C6B C5B H5B 119.3 . . ?
C7B C6B C5B 117.8(16) . . ?
C7B C6B H6B 121.1 . . ?
C5B C6B H6B 121.1 . . ?
C8B C7B C6B 121.5(11) . . ?
C8B C7B H7B 119.3 . . ?
C6B C7B H7B 119.3 . . ?
C7B C8B C9B 120.2(9) . . ?
C7B C8B H8B 119.9 . . ?
C9B C8B H8B 119.9 . . ?
C4B C9B C8B 121.9(10) . . ?
C4B C9B C10B 120.3(9) . . ?
C8B C9B C10B 117.8(11) . . ?
C1B C10B C9B 119.1(8) . . ?
C1B C10B H10B 120.4 . . ?
C9B C10B H10B 120.4 . . ?
C32A C31A C40A 121.2(5) . . ?
C32A C31A C28A 118.4(7) . . ?
C40A C31A C28A 120.4(7) . . ?
C28A C29A C30 122.2(8) . . ?
C28A C29A H29A 118.9 . . ?
C30 C29A H29A 118.9 . . ?
C27 C28A C29A 118.3(12) . . ?
C27 C28A C31A 120.9(10) . . ?
C29A C28A C31A 120.8(11) . . ?
C31A C32A C33A 120.2(4) . . ?
C31A C32A H32 119.9 . . ?
C33A C32A H32 119.9 . . ?
C34A C33A C32A 121.0(4) . . ?
C34A C33A H33 119.5 . . ?
C32A C33A H33 119.5 . . ?
C33A C34A C35A 120.4(4) . . ?
C33A C34A H34 119.8 . . ?
C35A C34A H34 119.8 . . ?
C34A C35A C36A 122.2(3) . . ?
C34A C35A C40A 119.5(3) . . ?
C36A C35A C40A 118.4(3) . . ?
C37A C36A C35A 121.7(3) . . ?
C37A C36A H36 119.2 . . ?
C35A C36A H36 119.2 . . ?
C36A C37A C38A 119.8(4) . . ?
C36A C37A H37 120.1 . . ?
C38A C37A H37 120.1 . . ?
C39A C38A C37A 120.5(3) . . ?
C39A C38A H38 119.7 . . ?
C37A C38A H38 119.7 . . ?
C38A C39A C40A 121.1(3) . . ?
C38A C39A H39 119.4 . . ?
C40A C39A H39 119.4 . . ?
C39A C40A C31A 123.8(3) . . ?
C39A C40A C35A 118.4(3) . . ?
C31A C40A C35A 117.7(3) . . ?
C29B C28B C31B 122.0(11) . . ?
C29B C28B C27 117.4(12) . . ?
C31B C28B C27 120.4(11) . . ?
C30 C29B C28B 116.9(8) . . ?
C30 C29B H29B 121.5 . . ?
C28B C29B H29B 121.5 . . ?
C32B C31B C40B 118.0(5) . . ?
C32B C31B C28B 118.7(5) . . ?
C40B C31B C28B 123.3(5) . . ?
C31B C32B C33B 122.1(4) . . ?
C31B C32B H32B 119.0 . . ?
C33B C32B H32B 119.0 . . ?
C34B C33B C32B 120.0(4) . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 121.5(4) . . ?
C33B C34B H34B 119.3 . . ?
C35B C34B H34B 119.3 . . ?
C34B C35B C36B 122.0(3) . . ?
C34B C35B C40B 119.4(3) . . ?
C36B C35B C40B 118.6(3) . . ?
C37B C36B C35B 121.8(3) . . ?
C37B C36B H36B 119.1 . . ?
C35B C36B H36B 119.1 . . ?
C36B C37B C38B 119.5(3) . . ?
C36B C37B H37B 120.2 . . ?
C38B C37B H37B 120.2 . . ?
C39B C38B C37B 121.1(3) . . ?
C39B C38B H38B 119.5 . . ?
C37B C38B H38B 119.5 . . ?
C38B C39B C40B 120.8(3) . . ?
C38B C39B H39B 119.6 . . ?
C40B C39B H39B 119.6 . . ?
C39B C40B C35B 118.1(3) . . ?
C39B C40B C31B 122.8(3) . . ?
C35B C40B C31B 119.1(3) . . ?
C52 C51 O50 114.8(12) . . ?
C52 C51 H51A 108.6 . . ?
O50 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
O50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 O50 H50 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C11 C12 C13 178.40(13) . . . . ?
C1A C11 C12 C13 5.8(3) . . . . ?
C1B C11 C12 C13 -15.6(4) . . . . ?
C24 C11 C12 C17 -1.2(2) . . . . ?
C1A C11 C12 C17 -173.9(2) . . . . ?
C1B C11 C12 C17 164.8(3) . . . . ?
C11 C12 C13 C14 -179.24(14) . . . . ?
C17 C12 C13 C14 0.4(2) . . . . ?
C12 C13 C14 C15 -0.5(2) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C15 C16 C17 C18 178.61(14) . . . . ?
C15 C16 C17 C12 -1.3(2) . . . . ?
C11 C12 C17 C18 0.2(2) . . . . ?
C13 C12 C17 C18 -179.46(13) . . . . ?
C11 C12 C17 C16 -179.87(13) . . . . ?
C13 C12 C17 C16 0.5(2) . . . . ?
C16 C17 C18 C19 -178.51(13) . . . . ?
C12 C17 C18 C19 1.4(2) . . . . ?
C16 C17 C18 C25 1.7(2) . . . . ?
C12 C17 C18 C25 -178.31(13) . . . . ?
C17 C18 C19 C20 177.45(12) . . . . ?
C25 C18 C19 C20 -2.8(2) . . . . ?
C17 C18 C19 C24 -2.0(2) . . . . ?
C25 C18 C19 C24 177.74(12) . . . . ?
C18 C19 C20 C21 -179.49(13) . . . . ?
C24 C19 C20 C21 -0.03(19) . . . . ?
C19 C20 C21 C22 -1.0(2) . . . . ?
C20 C21 C22 C23 0.9(2) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C12 C11 C24 C23 -178.93(13) . . . . ?
C1A C11 C24 C23 -6.3(3) . . . . ?
C1B C11 C24 C23 15.9(4) . . . . ?
C12 C11 C24 C19 0.7(2) . . . . ?
C1A C11 C24 C19 173.3(2) . . . . ?
C1B C11 C24 C19 -164.5(4) . . . . ?
C22 C23 C24 C11 178.42(13) . . . . ?
C22 C23 C24 C19 -1.2(2) . . . . ?
C18 C19 C24 C11 0.95(19) . . . . ?
C20 C19 C24 C11 -178.52(12) . . . . ?
C18 C19 C24 C23 -179.44(13) . . . . ?
C20 C19 C24 C23 1.10(19) . . . . ?
C17 C18 C25 C30 86.63(18) . . . . ?
C19 C18 C25 C30 -93.12(19) . . . . ?
C17 C18 C25 C26 -89.81(18) . . . . ?
C19 C18 C25 C26 90.45(17) . . . . ?
C30 C25 C26 C27 -1.6(2) . . . . ?
C18 C25 C26 C27 174.88(14) . . . . ?
C25 C26 C27 C28A -7.5(7) . . . . ?
C25 C26 C27 C28B 5.5(7) . . . . ?
C26 C25 C30 C29B -9.4(4) . . . . ?
C18 C25 C30 C29B 174.0(3) . . . . ?
C26 C25 C30 C29A 12.5(3) . . . . ?
C18 C25 C30 C29A -164.1(3) . . . . ?
C12 C11 C1A C10A -88.7(4) . . . . ?
C24 C11 C1A C10A 98.7(4) . . . . ?
C12 C11 C1A C2A 89.2(4) . . . . ?
C24 C11 C1A C2A -83.4(4) . . . . ?
C10A C1A C2A C3A -0.5(5) . . . . ?
C11 C1A C2A C3A -178.5(3) . . . . ?
C1A C2A C3A C4A 0.5(5) . . . . ?
C2A C3A C4A C5A -178.2(4) . . . . ?
C2A C3A C4A C9A -1.2(7) . . . . ?
C3A C4A C5A C6A 178.9(6) . . . . ?
C9A C4A C5A C6A 1.8(9) . . . . ?
C4A C5A C6A C7A -2.9(11) . . . . ?
C5A C6A C7A C8A 3.8(11) . . . . ?
C6A C7A C8A C9A -3.6(8) . . . . ?
C7A C8A C9A C10A -178.1(4) . . . . ?
C7A C8A C9A C4A 2.5(7) . . . . ?
C3A C4A C9A C8A -178.8(4) . . . . ?
C5A C4A C9A C8A -1.6(8) . . . . ?
C3A C4A C9A C10A 1.8(7) . . . . ?
C5A C4A C9A C10A 179.0(4) . . . . ?
C2A C1A C10A C9A 1.2(6) . . . . ?
C11 C1A C10A C9A 179.2(3) . . . . ?
C8A C9A C10A C1A 178.7(4) . . . . ?
C4A C9A C10A C1A -1.9(6) . . . . ?
C12 C11 C1B C10B 103.4(7) . . . . ?
C24 C11 C1B C10B -90.9(7) . . . . ?
C12 C11 C1B C2B -75.1(8) . . . . ?
C24 C11 C1B C2B 90.6(7) . . . . ?
C10B C1B C2B C3B -0.7(11) . . . . ?
C11 C1B C2B C3B 177.7(6) . . . . ?
C1B C2B C3B C4B 2.1(10) . . . . ?
C2B C3B C4B C9B -1.3(13) . . . . ?
C2B C3B C4B C5B 177.2(8) . . . . ?
C9B C4B C5B C6B 3.4(18) . . . . ?
C3B C4B C5B C6B -175.1(13) . . . . ?
C4B C5B C6B C7B -10(2) . . . . ?
C5B C6B C7B C8B 11(2) . . . . ?
C6B C7B C8B C9B -5.8(17) . . . . ?
C3B C4B C9B C8B -179.5(9) . . . . ?
C5B C4B C9B C8B 1.9(16) . . . . ?
C3B C4B C9B C10B -0.8(15) . . . . ?
C5B C4B C9B C10B -179.4(9) . . . . ?
C7B C8B C9B C4B -0.9(16) . . . . ?
C7B C8B C9B C10B -179.6(7) . . . . ?
C2B C1B C10B C9B -1.3(11) . . . . ?
C11 C1B C10B C9B -179.8(7) . . . . ?
C4B C9B C10B C1B 2.1(14) . . . . ?
C8B C9B C10B C1B -179.1(8) . . . . ?
C25 C30 C29A C28A -16.6(7) . . . . ?
C26 C27 C28A C29A 4.0(12) . . . . ?
C26 C27 C28A C31A -172.6(6) . . . . ?
C30 C29A C28A C27 8.3(13) . . . . ?
C30 C29A C28A C31A -175.1(6) . . . . ?
C32A C31A C28A C27 112.0(11) . . . . ?
C40A C31A C28A C27 -68.9(9) . . . . ?
C32A C31A C28A C29A -64.5(9) . . . . ?
C40A C31A C28A C29A 114.6(10) . . . . ?
C40A C31A C32A C33A 1.9(7) . . . . ?
C28A C31A C32A C33A -179.0(5) . . . . ?
C31A C32A C33A C34A -2.9(6) . . . . ?
C32A C33A C34A C35A 1.4(7) . . . . ?
C33A C34A C35A C36A -178.8(4) . . . . ?
C33A C34A C35A C40A 1.0(6) . . . . ?
C34A C35A C36A C37A 178.8(4) . . . . ?
C40A C35A C36A C37A -1.0(4) . . . . ?
C35A C36A C37A C38A 2.2(6) . . . . ?
C36A C37A C38A C39A -2.0(5) . . . . ?
C37A C38A C39A C40A 0.5(4) . . . . ?
C38A C39A C40A C31A -177.5(3) . . . . ?
C38A C39A C40A C35A 0.7(4) . . . . ?
C32A C31A C40A C39A 178.7(4) . . . . ?
C28A C31A C40A C39A -0.4(7) . . . . ?
C32A C31A C40A C35A 0.4(6) . . . . ?
C28A C31A C40A C35A -178.6(5) . . . . ?
C34A C35A C40A C39A 179.8(3) . . . . ?
C36A C35A C40A C39A -0.5(4) . . . . ?
C34A C35A C40A C31A -1.9(5) . . . . ?
C36A C35A C40A C31A 177.8(3) . . . . ?
C26 C27 C28B C29B 0.6(13) . . . . ?
C26 C27 C28B C31B -176.4(7) . . . . ?
C25 C30 C29B C28B 15.4(9) . . . . ?
C31B C28B C29B C30 166.8(8) . . . . ?
C27 C28B C29B C30 -10.2(14) . . . . ?
C29B C28B C31B C32B -124.6(9) . . . . ?
C27 C28B C31B C32B 52.3(14) . . . . ?
C29B C28B C31B C40B 53.6(16) . . . . ?
C27 C28B C31B C40B -129.5(7) . . . . ?
C40B C31B C32B C33B 0.5(7) . . . . ?
C28B C31B C32B C33B 178.8(9) . . . . ?
C31B C32B C33B C34B -1.6(7) . . . . ?
C32B C33B C34B C35B 0.7(7) . . . . ?
C33B C34B C35B C36B -179.5(4) . . . . ?
C33B C34B C35B C40B 1.1(6) . . . . ?
C34B C35B C36B C37B -178.1(4) . . . . ?
C40B C35B C36B C37B 1.3(5) . . . . ?
C35B C36B C37B C38B 1.1(5) . . . . ?
C36B C37B C38B C39B -1.7(5) . . . . ?
C37B C38B C39B C40B -0.2(5) . . . . ?
C38B C39B C40B C35B 2.6(4) . . . . ?
C38B C39B C40B C31B -179.1(4) . . . . ?
C34B C35B C40B C39B 176.3(3) . . . . ?
C36B C35B C40B C39B -3.1(4) . . . . ?
C34B C35B C40B C31B -2.1(5) . . . . ?
C36B C35B C40B C31B 178.5(4) . . . . ?
C32B C31B C40B C39B -177.1(4) . . . . ?
C28B C31B C40B C39B 4.7(11) . . . . ?
C32B C31B C40B C35B 1.2(6) . . . . ?
C28B C31B C40B C35B -177.0(9) . . . . ?

_refine_diff_density_max         0.164
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_A01
_database_code_depnum_ccdc_archive 'CCDC 2109298'
loop_
_audit_author_name
_audit_author_address
'Enomoto Riku'
;Tokyo Institute of Technology
Japan
;
_audit_update_record             
;
2021-09-13 deposited with the CCDC.	2021-10-28 downloaded from the CCDC.
;

_audit_creation_date             2021-07-01
_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_systematic        
'9-(4-(naphthalen-1-yl)phenyl)-10-(naphthalen-2-yl)anthracene ethanol solvate'
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H26, 0.197(C2 H6 O1)'
_chemical_formula_sum            'C40.40 H27.20 O0.20'
_chemical_formula_weight         515.82
_exptl_crystal_recrystallization_method 
'Recrystallized in a mixture of toluene and ethanol (1:3 by volume).'
_chemical_melting_point          526
_exptl_crystal_description       plate
_exptl_crystal_colour            'colorless and transparent'
_diffrn_ambient_temperature      93(2)
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'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   18.8286(3)
_cell_length_b                   7.49800(10)
_cell_length_c                   38.7615(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.6840(10)
_cell_angle_gamma                90
_cell_volume                     5435.03(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    29712
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      76.693
_cell_measurement_theta_min      4.594
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.96a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2170
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            29712
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.693
_diffrn_reflns_theta_min         4.594
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4741
_reflns_number_total             5589
_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 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.96a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.96a (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    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00032(4)
_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   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0437P)²+2.3732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1A) \\sim Ueq, Uanis(C6A) \\sim Ueq, Uanis(C6B) \\sim Ueq, Uanis(C9B)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq, Uanis(O50) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C1B)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=
 Sof(H10B)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(H5A)=
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=
 Sof(H10A)=FVAR(1)
 Sof(H27)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=Sof(C31B)=
 Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=Sof(C35B)=
 Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(H38B)=Sof(C39B)=
 Sof(H39B)=Sof(C40B)=1-FVAR(2)
 Sof(H27A)=Sof(C28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=
 Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=
 Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(C39A)=
 Sof(H39A)=Sof(C40A)=FVAR(2)
 Sof(O50)=Sof(H50)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=
 Sof(H52C)=0.5*FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B)
4.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C20(H20), C21(H21), C22(H22),
 C23(H23), C26(H26), C27(H27A), C27(H27), C2A(H2A), C3A(H3A), C5A(H5A),
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C2B(H2B), C3B(H3B), C5B(H5B),
 C6B(H6B), C7B(H7B), C8B(H8B), C10B(H10B), C29A(H29A), C30A(H30A), C32A(H32A),
 C33A(H33A), C34A(H34A), C36A(H36A), C37A(H37A), C38A(H38A), C39A(H39A),
 C29B(H29B), C30B(H30B), C32B(H32B), C33B(H33B), C34B(H34B), C36B(H36B),
 C37B(H37B), C38B(H38B), C39B(H39B)
4.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C)
4.d Idealised tetrahedral OH refined as rotating group:
 O50(H50)
;
_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
C11 C 0.21643(6) 0.27765(14) 0.34677(3) 0.0279(2) Uani 1 1 d . . . . .
C12 C 0.23628(5) 0.28846(14) 0.38285(3) 0.0257(2) Uani 1 1 d . . . . .
C13 C 0.20684(6) 0.17185(15) 0.40673(3) 0.0297(2) Uani 1 1 d . . . . .
H13 H 0.171941 0.086400 0.398128 0.036 Uiso 1 1 calc R U . . .
C14 C 0.22772(6) 0.18067(15) 0.44144(3) 0.0321(2) Uani 1 1 d . . . . .
H14 H 0.207595 0.101316 0.456761 0.038 Uiso 1 1 calc R U . . .
C15 C 0.27948(6) 0.30795(15) 0.45492(3) 0.0297(2) Uani 1 1 d . . . . .
H15 H 0.294121 0.312359 0.479200 0.036 Uiso 1 1 calc R U . . .
C16 C 0.30832(6) 0.42369(14) 0.43337(3) 0.0275(2) Uani 1 1 d . . . . .
H16 H 0.342443 0.509021 0.442863 0.033 Uiso 1 1 calc R U . . .
C17 C 0.28802(5) 0.41891(13) 0.39659(3) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.31790(6) 0.53699(14) 0.37413(3) 0.0265(2) Uani 1 1 d . . . . .
C19 C 0.29879(6) 0.52391(14) 0.33807(3) 0.0279(2) Uani 1 1 d . . . . .
C20 C 0.32926(6) 0.63903(15) 0.31431(3) 0.0336(3) Uani 1 1 d . . . . .
H20 H 0.362328 0.728171 0.323173 0.040 Uiso 1 1 calc R U . . .
C21 C 0.31216(7) 0.62422(16) 0.27941(3) 0.0367(3) Uani 1 1 d . . . . .
H21 H 0.333948 0.700779 0.264188 0.044 Uiso 1 1 calc R U . . .
C22 C 0.26191(7) 0.49485(15) 0.26573(3) 0.0354(3) Uani 1 1 d . . . . .
H22 H 0.249979 0.485351 0.241300 0.042 Uiso 1 1 calc R U . . .
C23 C 0.23047(6) 0.38371(15) 0.28727(3) 0.0327(3) Uani 1 1 d . . . . .
H23 H 0.196416 0.298623 0.277610 0.039 Uiso 1 1 calc R U . . .
C24 C 0.24783(6) 0.39282(14) 0.32420(3) 0.0276(2) Uani 1 1 d . . . . .
C25 C 0.36983(6) 0.67828(14) 0.38781(3) 0.0286(2) Uani 1 1 d . . . . .
C26 C 0.44290(6) 0.64764(16) 0.39217(3) 0.0346(3) Uani 1 1 d . . . . .
H26 H 0.460589 0.531672 0.388202 0.041 Uiso 1 1 calc R U . . .
C27 C 0.49056(6) 0.78430(17) 0.40225(3) 0.0370(3) Uani 1 1 d . . . . .
H27A H 0.539503 0.754364 0.408108 0.044 Uiso 0.5115(13) 1 calc R U P A 1
H27 H 0.540663 0.766011 0.403130 0.044 Uiso 0.4885(13) 1 calc R U P A -2
C1A C 0.16928(17) 0.1304(4) 0.33232(9) 0.0264(6) Uani 0.679(3) 1 d . U P B 1
C2A C 0.19609(11) -0.0399(2) 0.32565(5) 0.0313(4) Uani 0.679(3) 1 d . . P B 1
H2A H 0.245773 -0.063094 0.330935 0.038 Uiso 0.679(3) 1 calc R U P B 1
C3A C 0.15172(9) -0.1731(2) 0.31167(5) 0.0345(4) Uani 0.679(3) 1 d . . P B 1
H3A H 0.171369 -0.286795 0.307613 0.041 Uiso 0.679(3) 1 calc R U P B 1
C4A C 0.0792(3) -0.1458(5) 0.30333(11) 0.0317(8) Uani 0.679(3) 1 d . . P B 1
C5A C 0.03005(15) -0.2798(4) 0.28953(7) 0.0446(6) Uani 0.679(3) 1 d . . P B 1
H5A H 0.047524 -0.395628 0.285273 0.054 Uiso 0.679(3) 1 calc R U P B 1
C6A C -0.0425(4) -0.2456(10) 0.2822(3) 0.0513(12) Uani 0.679(3) 1 d . U P B 1
H6A H -0.073937 -0.335493 0.272089 0.062 Uiso 0.679(3) 1 calc R U P B 1
C7A C -0.06865(16) -0.0796(5) 0.28963(9) 0.0609(8) Uani 0.679(3) 1 d . . P B 1
H7A H -0.118720 -0.058653 0.285888 0.073 Uiso 0.679(3) 1 calc R U P B 1
C8A C -0.02428(12) 0.0551(3) 0.30225(6) 0.0548(6) Uani 0.679(3) 1 d . . P B 1
H8A H -0.043585 0.169657 0.305897 0.066 Uiso 0.679(3) 1 calc R U P B 1
C9A C 0.04998(16) 0.0262(4) 0.30995(8) 0.0347(6) Uani 0.679(3) 1 d . . P B 1
C10A C 0.09716(12) 0.1608(3) 0.32422(5) 0.0325(4) Uani 0.679(3) 1 d . . P B 1
H10A H 0.078532 0.275551 0.328350 0.039 Uiso 0.679(3) 1 calc R U P B 1
C1B C 0.1486(3) 0.1726(9) 0.33119(18) 0.0232(13) Uani 0.321(3) 1 d . U P B 2
C2B C 0.0814(2) 0.2640(8) 0.32456(12) 0.0443(11) Uani 0.321(3) 1 d . . P B 2
H2B H 0.078121 0.386508 0.330406 0.053 Uiso 0.321(3) 1 calc R U P B 2
C3B C 0.0226(2) 0.1753(6) 0.30995(12) 0.0489(12) Uani 0.321(3) 1 d . . P B 2
H3B H -0.021329 0.237653 0.305152 0.059 Uiso 0.321(3) 1 calc R U P B 2
C4B C 0.0255(4) -0.0045(10) 0.30189(16) 0.0398(15) Uani 0.321(3) 1 d . . P B 2
C5B C -0.0345(3) -0.1067(13) 0.28754(16) 0.0612(19) Uani 0.321(3) 1 d . . P B 2
H5B H -0.079170 -0.049601 0.281296 0.073 Uiso 0.321(3) 1 calc R U P B 2
C6B C -0.0283(10) -0.289(2) 0.2826(6) 0.066(4) Uani 0.321(3) 1 d . U P B 2
H6B H -0.070109 -0.358936 0.276837 0.080 Uiso 0.321(3) 1 calc R U P B 2
C7B C 0.0362(4) -0.3680(10) 0.28586(18) 0.0640(19) Uani 0.321(3) 1 d . . P B 2
H7B H 0.040777 -0.487515 0.278295 0.077 Uiso 0.321(3) 1 calc R U P B 2
C8B C 0.0951(3) -0.2769(7) 0.29999(11) 0.0457(12) Uani 0.321(3) 1 d . . P B 2
H8B H 0.140002 -0.335219 0.304331 0.055 Uiso 0.321(3) 1 calc R U P B 2
C9B C 0.0883(6) -0.0919(11) 0.3082(2) 0.0373(19) Uani 0.321(3) 1 d . U P B 2
C10B C 0.1534(2) -0.0001(5) 0.32291(9) 0.0293(9) Uani 0.321(3) 1 d . . P B 2
H10B H 0.197808 -0.061221 0.326491 0.035 Uiso 0.321(3) 1 calc R U P B 2
C28A C 0.4726(5) 0.9468(12) 0.40411(18) 0.0254(11) Uani 0.5115(13) 1 d . . P A
1
C29A C 0.4002(2) 0.9850(6) 0.39841(10) 0.0307(8) Uani 0.5115(13) 1 d . . P A 1
H29A H 0.384012 1.104236 0.400298 0.037 Uiso 0.5115(13) 1 calc R U P A 1
C30A C 0.3508(4) 0.8476(13) 0.38986(16) 0.0333(12) Uani 0.5115(13) 1 d . . P A
1
H30A H 0.301561 0.877278 0.385339 0.040 Uiso 0.5115(13) 1 calc R U P A 1
C31A C 0.5272(2) 1.0928(6) 0.41128(11) 0.0258(8) Uani 0.5115(13) 1 d . . P A 1
C32A C 0.53532(15) 1.2124(4) 0.38562(7) 0.0308(5) Uani 0.5115(13) 1 d . . P A 1
H32A H 0.505928 1.203148 0.364046 0.037 Uiso 0.5115(13) 1 calc R U P A 1
C33A C 0.58646(16) 1.3494(4) 0.39052(9) 0.0347(6) Uani 0.5115(13) 1 d . . P A 1
H33A H 0.592747 1.428940 0.372049 0.042 Uiso 0.5115(13) 1 calc R U P A 1
C34A C 0.62660(19) 1.3677(5) 0.42149(10) 0.0340(7) Uani 0.5115(13) 1 d . . P A
1
H34A H 0.660435 1.461977 0.424675 0.041 Uiso 0.5115(13) 1 calc R U P A 1
C35A C 0.61939(11) 1.2498(3) 0.44926(6) 0.0301(5) Uani 0.5115(13) 1 d . . P A 1
C36A C 0.65953(12) 1.2699(3) 0.48228(6) 0.0356(5) Uani 0.5115(13) 1 d . . P A 1
H36A H 0.692905 1.364959 0.485929 0.043 Uiso 0.5115(13) 1 calc R U P A 1
C37A C 0.65140(17) 1.1559(5) 0.50897(8) 0.0376(7) Uani 0.5115(13) 1 d . . P A 1
H37A H 0.678332 1.172787 0.531017 0.045 Uiso 0.5115(13) 1 calc R U P A 1
C38A C 0.60280(12) 1.0129(3) 0.50362(6) 0.0336(5) Uani 0.5115(13) 1 d . . P A 1
H38A H 0.597725 0.932225 0.522079 0.040 Uiso 0.5115(13) 1 calc R U P A 1
C39A C 0.56272(11) 0.9888(3) 0.47208(5) 0.0297(5) Uani 0.5115(13) 1 d . . P A 1
H39A H 0.530170 0.891718 0.468982 0.036 Uiso 0.5115(13) 1 calc R U P A 1
C40A C 0.56920(11) 1.1063(3) 0.44419(5) 0.0263(4) Uani 0.5115(13) 1 d . . P A 1
C28B C 0.4610(5) 0.9634(13) 0.41183(19) 0.0256(11) Uani 0.4885(13) 1 d . . P A
-2
C29B C 0.3874(2) 0.9836(6) 0.41014(10) 0.0294(8) Uani 0.4885(13) 1 d . . P A -2
H29B H 0.368477 1.094268 0.416757 0.035 Uiso 0.4885(13) 1 calc R U P A -2
C30B C 0.3410(4) 0.8476(12) 0.39912(17) 0.0304(11) Uani 0.4885(13) 1 d . . P A
-2
H30B H 0.290886 0.863327 0.398844 0.036 Uiso 0.4885(13) 1 calc R U P A -2
C31B C 0.5107(2) 1.1159(6) 0.42040(11) 0.0250(8) Uani 0.4885(13) 1 d . . P A -2
C32B C 0.55914(15) 1.1583(4) 0.39759(8) 0.0305(6) Uani 0.4885(13) 1 d . . P A
-2
H32B H 0.560362 1.088064 0.377280 0.037 Uiso 0.4885(13) 1 calc R U P A -2
C33B C 0.60733(17) 1.3042(4) 0.40358(11) 0.0338(6) Uani 0.4885(13) 1 d . . P A
-2
H33B H 0.640393 1.329465 0.387498 0.041 Uiso 0.4885(13) 1 calc R U P A -2
C34B C 0.60601(18) 1.4078(4) 0.43250(10) 0.0360(7) Uani 0.4885(13) 1 d . . P A
-2
H34B H 0.638618 1.504285 0.436533 0.043 Uiso 0.4885(13) 1 calc R U P A -2
C35B C 0.55658(12) 1.3729(3) 0.45649(6) 0.0319(5) Uani 0.4885(13) 1 d . . P A
-2
C36B C 0.55385(14) 1.4807(3) 0.48637(7) 0.0409(6) Uani 0.4885(13) 1 d . . P A
-2
H36B H 0.584776 1.580802 0.489899 0.049 Uiso 0.4885(13) 1 calc R U P A -2
C37B C 0.50790(14) 1.4441(4) 0.51012(7) 0.0421(6) Uani 0.4885(13) 1 d . . P A
-2
H37B H 0.506182 1.519613 0.529686 0.041(7) Uiso 0.4885(13) 1 calc R . P A -2
C38B C 0.46310(13) 1.2941(4) 0.50554(6) 0.0390(6) Uani 0.4885(13) 1 d . . P A
-2
H38B H 0.432188 1.266663 0.522508 0.045(8) Uiso 0.4885(13) 1 calc R . P A -2
C39B C 0.46337(12) 1.1865(3) 0.47687(6) 0.0315(5) Uani 0.4885(13) 1 d . . P A
-2
H39B H 0.432584 1.085838 0.474281 0.038 Uiso 0.4885(13) 1 calc R U P A -2
C40B C 0.50885(11) 1.2235(3) 0.45112(6) 0.0269(5) Uani 0.4885(13) 1 d . . P A
-2
O50 O 0.8278(5) 1.1003(9) 0.49905(17) 0.0486(16) Uani 0.197(2) 1 d . U P C -2
H50 H 0.835541 1.082251 0.520551 0.073 Uiso 0.197(2) 1 calc R U P C -2
C51 C 0.7670(5) 1.2194(13) 0.4918(3) 0.045(3) Uani 0.197(2) 1 d . U P C -2
H51A H 0.750390 1.215381 0.466608 0.054 Uiso 0.197(2) 1 calc R U P C -2
H51B H 0.782671 1.342902 0.497599 0.054 Uiso 0.197(2) 1 calc R U P C -2
C52 C 0.7064(5) 1.1745(15) 0.5113(3) 0.045(2) Uani 0.197(2) 1 d . U P C -2
H52A H 0.690194 1.052790 0.505545 0.068 Uiso 0.197(2) 1 calc R U P C -2
H52B H 0.667032 1.258218 0.505026 0.068 Uiso 0.197(2) 1 calc R U P C -2
H52C H 0.721828 1.182877 0.536289 0.068 Uiso 0.197(2) 1 calc R U P C -2


_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
C11 C12 1.4073(15) . ?
C11 C24 1.4075(15) . ?
C11 C1A 1.485(4) . ?
C11 C1B 1.561(7) . ?
C12 C13 1.4311(15) . ?
C12 C17 1.4385(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.3587(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.4195(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3605(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.4327(14) . ?
C17 C18 1.4045(15) . ?
C18 C19 1.4056(15) . ?
C18 C25 1.4963(14) . ?
C19 C20 1.4301(15) . ?
C19 C24 1.4337(15) . ?
C20 H20 0.9500 . ?
C20 C21 1.3582(16) . ?
C21 H21 0.9500 . ?
C21 C22 1.4143(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.3627(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.4324(15) . ?
C25 C26 1.3856(16) . ?
C25 C30A 1.324(10) . ?
C25 C30B 1.468(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.3880(16) . ?
C27 H27A 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28A 1.269(9) . ?
C27 C28B 1.516(8) . ?
C1A C2A 1.408(3) . ?
C1A C10A 1.377(3) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.372(2) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.381(5) . ?
C4A C5A 1.427(4) . ?
C4A C9A 1.437(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.387(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.382(8) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.364(4) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.412(3) . ?
C9A C10A 1.414(3) . ?
C10A H10A 0.9500 . ?
C1B C2B 1.435(6) . ?
C1B C10B 1.340(8) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.358(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.386(9) . ?
C4B C5B 1.424(9) . ?
C4B C9B 1.350(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.388(19) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.344(18) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.361(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.432(7) . ?
C9B C10B 1.461(10) . ?
C10B H10B 0.9500 . ?
C28A C29A 1.386(10) . ?
C28A C31A 1.505(10) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.401(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.361(5) . ?
C31A C40A 1.424(5) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.405(4) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.349(5) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.412(4) . ?
C35A C36A 1.417(3) . ?
C35A C40A 1.431(3) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.364(4) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.409(4) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.372(3) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.411(3) . ?
C28B C29B 1.388(10) . ?
C28B C31B 1.491(11) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.377(10) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.379(4) . ?
C31B C40B 1.442(4) . ?
C32B H32B 0.9500 . ?
C32B C33B 1.423(4) . ?
C33B H33B 0.9500 . ?
C33B C34B 1.366(5) . ?
C34B H34B 0.9500 . ?
C34B C35B 1.415(4) . ?
C35B C36B 1.418(3) . ?
C35B C40B 1.436(3) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.363(4) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.405(4) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.374(3) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.416(3) . ?
O50 H50 0.8400 . ?
O50 C51 1.453(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.479(14) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

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
C12 C11 C24 120.02(10) . . ?
C12 C11 C1A 119.70(16) . . ?
C12 C11 C1B 121.6(3) . . ?
C24 C11 C1A 119.85(16) . . ?
C24 C11 C1B 116.9(3) . . ?
C11 C12 C13 121.99(10) . . ?
C11 C12 C17 119.82(9) . . ?
C13 C12 C17 118.19(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.44(10) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.28(10) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.59(10) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.04(10) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C12 118.44(9) . . ?
C18 C17 C12 120.12(9) . . ?
C18 C17 C16 121.43(9) . . ?
C17 C18 C19 119.87(10) . . ?
C17 C18 C25 121.26(9) . . ?
C19 C18 C25 118.87(9) . . ?
C18 C19 C20 121.51(10) . . ?
C18 C19 C24 120.23(10) . . ?
C20 C19 C24 118.26(10) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.70(11) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.03(11) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.59(10) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.22(11) . . ?
C24 C23 H23 119.4 . . ?
C11 C24 C19 119.92(10) . . ?
C11 C24 C23 121.90(10) . . ?
C23 C24 C19 118.19(10) . . ?
C26 C25 C18 121.63(10) . . ?
C26 C25 C30B 120.2(4) . . ?
C30A C25 C18 122.0(4) . . ?
C30A C25 C26 115.0(4) . . ?
C30B C25 C18 118.0(4) . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.81(11) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27A 118.1 . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28B 118.6(4) . . ?
C28A C27 C26 123.9(4) . . ?
C28A C27 H27A 118.1 . . ?
C28B C27 H27 120.7 . . ?
C2A C1A C11 122.2(2) . . ?
C10A C1A C11 119.6(2) . . ?
C10A C1A C2A 118.2(3) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A C1A 121.2(2) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A H3A 119.2 . . ?
C2A C3A C4A 121.7(2) . . ?
C4A C3A H3A 119.2 . . ?
C3A C4A C5A 124.3(3) . . ?
C3A C4A C9A 118.6(3) . . ?
C5A C4A C9A 117.0(4) . . ?
C4A C5A H5A 119.1 . . ?
C6A C5A C4A 121.9(4) . . ?
C6A C5A H5A 119.1 . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.3(6) . . ?
C7A C6A H6A 120.3 . . ?
C6A C7A H7A 119.2 . . ?
C8A C7A C6A 121.6(4) . . ?
C8A C7A H7A 119.2 . . ?
C7A C8A H8A 119.6 . . ?
C7A C8A C9A 120.8(3) . . ?
C9A C8A H8A 119.6 . . ?
C8A C9A C4A 119.3(3) . . ?
C8A C9A C10A 122.3(3) . . ?
C10A C9A C4A 118.3(3) . . ?
C1A C10A C9A 122.0(3) . . ?
C1A C10A H10A 119.0 . . ?
C9A C10A H10A 119.0 . . ?
C2B C1B C11 119.5(5) . . ?
C10B C1B C11 120.4(4) . . ?
C10B C1B C2B 120.1(5) . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0(5) . . ?
C3B C2B H2B 120.0 . . ?
C2B C3B H3B 119.4 . . ?
C2B C3B C4B 121.3(5) . . ?
C4B C3B H3B 119.4 . . ?
C3B C4B C5B 124.2(7) . . ?
C9B C4B C3B 119.2(6) . . ?
C9B C4B C5B 116.6(7) . . ?
C4B C5B H5B 119.7 . . ?
C6B C5B C4B 120.6(11) . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B H6B 119.7 . . ?
C7B C6B C5B 120.7(16) . . ?
C7B C6B H6B 119.7 . . ?
C6B C7B H7B 119.9 . . ?
C6B C7B C8B 120.1(11) . . ?
C8B C7B H7B 119.9 . . ?
C7B C8B H8B 120.4 . . ?
C7B C8B C9B 119.1(7) . . ?
C9B C8B H8B 120.4 . . ?
C4B C9B C8B 121.9(8) . . ?
C4B C9B C10B 121.3(7) . . ?
C8B C9B C10B 116.8(9) . . ?
C1B C10B C9B 118.2(6) . . ?
C1B C10B H10B 120.9 . . ?
C9B C10B H10B 120.9 . . ?
C27 C28A C29A 116.9(7) . . ?
C27 C28A C31A 121.9(6) . . ?
C29A C28A C31A 121.2(6) . . ?
C28A C29A H29A 120.0 . . ?
C28A C29A C30A 120.0(6) . . ?
C30A C29A H29A 120.0 . . ?
C25 C30A C29A 122.9(6) . . ?
C25 C30A H30A 118.6 . . ?
C29A C30A H30A 118.6 . . ?
C32A C31A C28A 118.4(5) . . ?
C32A C31A C40A 120.7(4) . . ?
C40A C31A C28A 120.8(4) . . ?
C31A C32A H32A 119.5 . . ?
C31A C32A C33A 121.0(3) . . ?
C33A C32A H32A 119.5 . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A C32A 119.9(3) . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A H34A 119.3 . . ?
C33A C34A C35A 121.4(3) . . ?
C35A C34A H34A 119.3 . . ?
C34A C35A C36A 122.3(2) . . ?
C34A C35A C40A 119.1(2) . . ?
C36A C35A C40A 118.6(2) . . ?
C35A C36A H36A 119.2 . . ?
C37A C36A C35A 121.6(2) . . ?
C37A C36A H36A 119.2 . . ?
C36A C37A H37A 120.2 . . ?
C36A C37A C38A 119.6(3) . . ?
C38A C37A H37A 120.2 . . ?
C37A C38A H38A 119.6 . . ?
C39A C38A C37A 120.8(2) . . ?
C39A C38A H38A 119.6 . . ?
C38A C39A H39A 119.6 . . ?
C38A C39A C40A 120.9(2) . . ?
C40A C39A H39A 119.6 . . ?
C31A C40A C35A 117.7(2) . . ?
C39A C40A C31A 123.6(2) . . ?
C39A C40A C35A 118.63(19) . . ?
C29B C28B C27 118.6(7) . . ?
C29B C28B C31B 121.6(6) . . ?
C31B C28B C27 119.7(6) . . ?
C28B C29B H29B 119.1 . . ?
C30B C29B C28B 121.8(6) . . ?
C30B C29B H29B 119.1 . . ?
C25 C30B H30B 120.3 . . ?
C29B C30B C25 119.3(6) . . ?
C29B C30B H30B 120.3 . . ?
C32B C31B C28B 118.6(3) . . ?
C32B C31B C40B 118.8(4) . . ?
C40B C31B C28B 122.6(3) . . ?
C31B C32B H32B 119.0 . . ?
C31B C32B C33B 122.0(3) . . ?
C33B C32B H32B 119.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B C32B 119.9(3) . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B H34B 119.7 . . ?
C33B C34B C35B 120.7(3) . . ?
C35B C34B H34B 119.7 . . ?
C34B C35B C36B 121.3(2) . . ?
C34B C35B C40B 119.8(2) . . ?
C36B C35B C40B 118.8(2) . . ?
C35B C36B H36B 119.2 . . ?
C37B C36B C35B 121.5(2) . . ?
C37B C36B H36B 119.2 . . ?
C36B C37B H37B 120.2 . . ?
C36B C37B C38B 119.7(2) . . ?
C38B C37B H37B 120.2 . . ?
C37B C38B H38B 119.5 . . ?
C39B C38B C37B 120.9(2) . . ?
C39B C38B H38B 119.5 . . ?
C38B C39B H39B 119.5 . . ?
C38B C39B C40B 121.0(2) . . ?
C40B C39B H39B 119.5 . . ?
C35B C40B C31B 118.8(3) . . ?
C39B C40B C31B 123.2(3) . . ?
C39B C40B C35B 118.0(2) . . ?
C51 O50 H50 109.5 . . ?
O50 C51 H51A 108.9 . . ?
O50 C51 H51B 108.9 . . ?
O50 C51 C52 113.5(8) . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C12 C13 C14 178.36(10) . . . . ?
C11 C12 C17 C16 -178.56(9) . . . . ?
C11 C12 C17 C18 0.95(15) . . . . ?
C11 C1A C2A C3A -178.7(2) . . . . ?
C11 C1A C10A C9A 179.1(2) . . . . ?
C11 C1B C2B C3B 177.8(4) . . . . ?
C11 C1B C10B C9B -179.6(6) . . . . ?
C12 C11 C24 C19 -1.47(16) . . . . ?
C12 C11 C24 C23 178.52(10) . . . . ?
C12 C11 C1A C2A -83.1(3) . . . . ?
C12 C11 C1A C10A 98.6(3) . . . . ?
C12 C11 C1B C2B 91.4(5) . . . . ?
C12 C11 C1B C10B -90.9(6) . . . . ?
C12 C13 C14 C15 0.37(17) . . . . ?
C12 C17 C18 C19 -1.95(15) . . . . ?
C12 C17 C18 C25 177.76(9) . . . . ?
C13 C12 C17 C16 0.98(14) . . . . ?
C13 C12 C17 C18 -179.52(10) . . . . ?
C13 C14 C15 C16 0.64(17) . . . . ?
C14 C15 C16 C17 -0.80(16) . . . . ?
C15 C16 C17 C12 -0.03(15) . . . . ?
C15 C16 C17 C18 -179.52(10) . . . . ?
C16 C17 C18 C19 177.54(9) . . . . ?
C16 C17 C18 C25 -2.75(15) . . . . ?
C17 C12 C13 C14 -1.17(16) . . . . ?
C17 C18 C19 C20 -178.57(10) . . . . ?
C17 C18 C19 C24 1.25(15) . . . . ?
C17 C18 C25 C26 90.89(13) . . . . ?
C17 C18 C25 C30A -102.9(3) . . . . ?
C17 C18 C25 C30B -84.5(3) . . . . ?
C18 C19 C20 C21 178.50(11) . . . . ?
C18 C19 C24 C11 0.46(15) . . . . ?
C18 C19 C24 C23 -179.53(10) . . . . ?
C18 C25 C26 C27 174.84(10) . . . . ?
C18 C25 C30A C29A -171.7(3) . . . . ?
C18 C25 C30B C29B -176.7(4) . . . . ?
C19 C18 C25 C26 -89.39(13) . . . . ?
C19 C18 C25 C30A 76.8(3) . . . . ?
C19 C18 C25 C30B 95.2(3) . . . . ?
C19 C20 C21 C22 1.32(18) . . . . ?
C20 C19 C24 C11 -179.71(10) . . . . ?
C20 C19 C24 C23 0.30(15) . . . . ?
C20 C21 C22 C23 -0.26(18) . . . . ?
C21 C22 C23 C24 -0.76(18) . . . . ?
C22 C23 C24 C11 -179.27(11) . . . . ?
C22 C23 C24 C19 0.72(16) . . . . ?
C24 C11 C12 C13 -178.75(10) . . . . ?
C24 C11 C12 C17 0.77(15) . . . . ?
C24 C11 C1A C2A 89.4(3) . . . . ?
C24 C11 C1A C10A -88.9(3) . . . . ?
C24 C11 C1B C2B -74.9(6) . . . . ?
C24 C11 C1B C10B 102.8(5) . . . . ?
C24 C19 C20 C21 -1.33(17) . . . . ?
C25 C18 C19 C20 1.71(16) . . . . ?
C25 C18 C19 C24 -178.47(9) . . . . ?
C25 C26 C27 C28A -8.7(4) . . . . ?
C25 C26 C27 C28B 5.9(4) . . . . ?
C26 C25 C30A C29A -4.7(6) . . . . ?
C26 C25 C30B C29B 7.9(7) . . . . ?
C26 C27 C28A C29A 5.5(7) . . . . ?
C26 C27 C28A C31A -173.0(4) . . . . ?
C26 C27 C28B C29B 0.0(7) . . . . ?
C26 C27 C28B C31B -175.8(4) . . . . ?
C27 C28A C29A C30A -2.1(8) . . . . ?
C27 C28A C31A C32A 112.6(6) . . . . ?
C27 C28A C31A C40A -67.8(6) . . . . ?
C27 C28B C29B C30B -1.8(9) . . . . ?
C27 C28B C31B C32B 51.0(8) . . . . ?
C27 C28B C31B C40B -130.5(4) . . . . ?
C1A C11 C12 C13 -6.29(19) . . . . ?
C1A C11 C12 C17 173.23(15) . . . . ?
C1A C11 C24 C19 -173.92(15) . . . . ?
C1A C11 C24 C23 6.1(2) . . . . ?
C1A C2A C3A C4A 0.4(4) . . . . ?
C2A C1A C10A C9A 0.7(4) . . . . ?
C2A C3A C4A C5A -178.4(3) . . . . ?
C2A C3A C4A C9A -0.7(5) . . . . ?
C3A C4A C5A C6A 178.9(6) . . . . ?
C3A C4A C9A C8A -178.7(3) . . . . ?
C3A C4A C9A C10A 1.0(5) . . . . ?
C4A C5A C6A C7A -2.6(10) . . . . ?
C4A C9A C10A C1A -1.0(4) . . . . ?
C5A C4A C9A C8A -0.8(5) . . . . ?
C5A C4A C9A C10A 178.8(3) . . . . ?
C5A C6A C7A C8A 3.8(10) . . . . ?
C6A C7A C8A C9A -3.5(7) . . . . ?
C7A C8A C9A C4A 2.0(5) . . . . ?
C7A C8A C9A C10A -177.7(3) . . . . ?
C8A C9A C10A C1A 178.6(3) . . . . ?
C9A C4A C5A C6A 1.2(7) . . . . ?
C10A C1A C2A C3A -0.4(4) . . . . ?
C1B C11 C12 C13 15.3(3) . . . . ?
C1B C11 C12 C17 -165.1(3) . . . . ?
C1B C11 C24 C19 165.1(3) . . . . ?
C1B C11 C24 C23 -14.9(3) . . . . ?
C1B C2B C3B C4B 1.5(8) . . . . ?
C2B C1B C10B C9B -2.0(9) . . . . ?
C2B C3B C4B C5B 178.0(6) . . . . ?
C2B C3B C4B C9B -1.1(9) . . . . ?
C3B C4B C5B C6B -175.2(13) . . . . ?
C3B C4B C9B C8B -179.0(6) . . . . ?
C3B C4B C9B C10B -0.9(12) . . . . ?
C4B C5B C6B C7B -11(3) . . . . ?
C4B C9B C10B C1B 2.4(11) . . . . ?
C5B C4B C9B C8B 1.9(12) . . . . ?
C5B C4B C9B C10B 180.0(6) . . . . ?
C5B C6B C7B C8B 12(2) . . . . ?
C6B C7B C8B C9B -5.8(15) . . . . ?
C7B C8B C9B C4B -1.0(12) . . . . ?
C7B C8B C9B C10B -179.2(6) . . . . ?
C8B C9B C10B C1B -179.4(6) . . . . ?
C9B C4B C5B C6B 3.9(15) . . . . ?
C10B C1B C2B C3B 0.1(9) . . . . ?
C28A C29A C30A C25 2.0(7) . . . . ?
C28A C31A C32A C33A -178.7(4) . . . . ?
C28A C31A C40A C35A -179.2(4) . . . . ?
C28A C31A C40A C39A -0.7(5) . . . . ?
C29A C28A C31A C32A -65.9(6) . . . . ?
C29A C28A C31A C40A 113.8(6) . . . . ?
C30A C25 C26 C27 7.7(3) . . . . ?
C31A C28A C29A C30A 176.4(5) . . . . ?
C31A C32A C33A C34A -2.5(5) . . . . ?
C32A C31A C40A C35A 0.4(4) . . . . ?
C32A C31A C40A C39A 178.9(3) . . . . ?
C32A C33A C34A C35A 1.1(5) . . . . ?
C33A C34A C35A C36A -178.1(3) . . . . ?
C33A C34A C35A C40A 1.0(4) . . . . ?
C34A C35A C36A C37A 179.3(3) . . . . ?
C34A C35A C40A C31A -1.7(3) . . . . ?
C34A C35A C40A C39A 179.7(2) . . . . ?
C35A C36A C37A C38A 1.0(4) . . . . ?
C36A C35A C40A C31A 177.4(2) . . . . ?
C36A C35A C40A C39A -1.2(3) . . . . ?
C36A C37A C38A C39A -1.1(4) . . . . ?
C37A C38A C39A C40A 0.1(3) . . . . ?
C38A C39A C40A C31A -177.4(2) . . . . ?
C38A C39A C40A C35A 1.0(3) . . . . ?
C40A C31A C32A C33A 1.7(5) . . . . ?
C40A C35A C36A C37A 0.2(3) . . . . ?
C28B C29B C30B C25 -1.9(8) . . . . ?
C28B C31B C32B C33B 178.7(5) . . . . ?
C28B C31B C40B C35B -177.2(5) . . . . ?
C28B C31B C40B C39B 4.4(7) . . . . ?
C29B C28B C31B C32B -124.6(5) . . . . ?
C29B C28B C31B C40B 53.8(9) . . . . ?
C30B C25 C26 C27 -9.8(3) . . . . ?
C31B C28B C29B C30B 173.9(5) . . . . ?
C31B C32B C33B C34B -0.5(5) . . . . ?
C32B C31B C40B C35B 1.2(5) . . . . ?
C32B C31B C40B C39B -177.2(3) . . . . ?
C32B C33B C34B C35B -0.7(5) . . . . ?
C33B C34B C35B C36B -179.1(3) . . . . ?
C33B C34B C35B C40B 2.1(4) . . . . ?
C34B C35B C36B C37B -177.8(3) . . . . ?
C34B C35B C40B C31B -2.4(4) . . . . ?
C34B C35B C40B C39B 176.1(2) . . . . ?
C35B C36B C37B C38B 1.4(4) . . . . ?
C36B C35B C40B C31B 178.8(3) . . . . ?
C36B C35B C40B C39B -2.7(3) . . . . ?
C36B C37B C38B C39B -2.0(4) . . . . ?
C37B C38B C39B C40B 0.1(4) . . . . ?
C38B C39B C40B C31B -179.4(3) . . . . ?
C38B C39B C40B C35B 2.3(3) . . . . ?
C40B C31B C32B C33B 0.2(5) . . . . ?
C40B C35B C36B C37B 0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

