# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

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

data_Tahara005_2
_audit_block_doi                 10.5517/ccdc.csd.cc29kcgq
_database_code_depnum_ccdc_archive 'CCDC 2131853'
loop_
_audit_author_name
_audit_author_address
'Noriharu Nagao'
;Department of Applied Chemistry, School of Science and Technology, Meiji University
Japan
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C74 H70'
_chemical_formula_moiety         'C74 H70'
_chemical_formula_weight         959.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.4769(4)
_cell_length_b                   14.4138(5)
_cell_length_c                   16.7423(5)
_cell_angle_alpha                64.917(3)
_cell_angle_beta                 74.243(3)
_cell_angle_gamma                78.561(3)
_cell_volume                     2612.52(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11200
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      30.29
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1028.00
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_T_max  0.997

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            32935
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_theta_max         30.388
_diffrn_reflns_theta_min         1.629
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13584
_reflns_number_gt                7619
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1343
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1539
_refine_ls_wR_factor_gt          0.1254
_refine_ls_number_restraints     76
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         13584
_refine_ls_number_parameters     861
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0616P)²+0.6353P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26652(15) 0.16479(13) 0.51820(12) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.36979(15) 0.15275(13) 0.54275(12) 0.0249(4) Uani 1 1 d . . . . .
C3 C 0.35458(15) 0.19665(14) 0.60755(12) 0.0249(4) Uani 1 1 d . . . . .
C4 C 0.24151(15) 0.23446(14) 0.62383(12) 0.0252(4) Uani 1 1 d . . . . .
C5 C 0.18713(15) 0.21559(14) 0.56820(12) 0.0242(4) Uani 1 1 d . . . . .
C6 C 0.25496(15) 0.16103(13) 0.43981(12) 0.0248(4) Uani 1 1 d . . . . .
C7 C 0.36095(16) 0.12910(14) 0.38861(12) 0.0260(4) Uani 1 1 d . . . . .
C8 C 0.46141(16) 0.12102(13) 0.41355(12) 0.0264(4) Uani 1 1 d . . . . .
H8 H 0.5284 0.1024 0.3779 0.032 Uiso 1 1 calc R U . . .
C9 C 0.47043(15) 0.13896(13) 0.48958(12) 0.0251(4) Uani 1 1 d . . . . .
C10 C 0.56727(16) 0.15707(14) 0.51338(13) 0.0275(4) Uani 1 1 d . . . . .
C11 C 0.55185(15) 0.20192(14) 0.57923(13) 0.0271(4) Uani 1 1 d . . . . .
C12 C 0.43837(15) 0.22999(14) 0.62388(12) 0.0260(4) Uani 1 1 d . . . . .
C13 C 0.39896(16) 0.29763(15) 0.67111(13) 0.0293(4) Uani 1 1 d . . . . .
H13 H 0.4513 0.3183 0.6908 0.035 Uiso 1 1 calc R U . . .
C14 C 0.28676(16) 0.33371(15) 0.68882(13) 0.0291(4) Uani 1 1 d . . . . .
H14 H 0.2648 0.3774 0.7210 0.035 Uiso 1 1 calc R U . . .
C15 C 0.20277(15) 0.30702(14) 0.65996(12) 0.0254(4) Uani 1 1 d . . . . .
C16 C 0.08869(15) 0.35476(14) 0.64948(12) 0.0255(4) Uani 1 1 d . . . . .
C17 C 0.03492(15) 0.33906(14) 0.58952(12) 0.0246(4) Uani 1 1 d . . . . .
C18 C 0.09116(15) 0.26983(14) 0.54258(12) 0.0239(4) Uani 1 1 d . . . . .
C19 C 0.06915(15) 0.25713(14) 0.46825(12) 0.0258(4) Uani 1 1 d . . . . .
H19 H -0.0008 0.2860 0.4515 0.031 Uiso 1 1 calc R U . . .
C20 C 0.14459(15) 0.20469(14) 0.41867(12) 0.0251(4) Uani 1 1 d . . . . .
C21 C 0.67729(16) 0.13445(15) 0.47173(13) 0.0319(5) Uani 1 1 d . . . . .
H21 H 0.6891 0.1055 0.4282 0.038 Uiso 1 1 calc R U . . .
C22 C 0.76818(17) 0.15294(16) 0.49225(14) 0.0369(5) Uani 1 1 d . . . . .
H22 H 0.8415 0.1369 0.4627 0.044 Uiso 1 1 calc R U . . .
C23 C 0.75393(17) 0.19487(16) 0.55583(14) 0.0372(5) Uani 1 1 d . . . . .
H23 H 0.8172 0.2068 0.5701 0.045 Uiso 1 1 calc R U . . .
C24 C 0.64746(16) 0.21906(15) 0.59812(14) 0.0332(5) Uani 1 1 d . . . . .
H24 H 0.6386 0.2481 0.6412 0.040 Uiso 1 1 calc R U . . .
C25 C 0.02950(15) 0.41716(14) 0.69482(13) 0.0266(4) Uani 1 1 d . . . . .
H25 H 0.0635 0.4259 0.7352 0.032 Uiso 1 1 calc R U . . .
C26 C -0.06854(15) 0.39372(14) 0.57587(12) 0.0250(4) Uani 1 1 d . . . . .
H26 H -0.1017 0.3868 0.5341 0.030 Uiso 1 1 calc R U . . .
C27 C -0.32028(15) 0.61700(14) 0.77374(12) 0.0249(4) Uani 1 1 d . . . . .
C28 C -0.41976(16) 0.63528(13) 0.74270(12) 0.0251(4) Uani 1 1 d . . . . .
C29 C -0.39662(15) 0.60874(14) 0.66652(12) 0.0253(4) Uani 1 1 d . . . . .
C30 C -0.28242(15) 0.57399(13) 0.65033(12) 0.0246(4) Uani 1 1 d . . . . .
C31 C -0.23498(15) 0.57936(14) 0.71646(12) 0.0247(4) Uani 1 1 d . . . . .
C32 C -0.31517(16) 0.60573(14) 0.85894(13) 0.0265(4) Uani 1 1 d . . . . .
C33 C -0.42492(16) 0.62679(14) 0.91258(13) 0.0273(4) Uani 1 1 d . . . . .
C34 C -0.52127(16) 0.64166(14) 0.88056(13) 0.0291(4) Uani 1 1 d . . . . .
H34 H -0.5907 0.6535 0.9175 0.035 Uiso 1 1 calc R U . . .
C35 C -0.52375(16) 0.64049(14) 0.79546(13) 0.0264(4) Uani 1 1 d . . . . .
C36 C -0.61541(16) 0.63104(14) 0.76023(13) 0.0285(4) Uani 1 1 d . . . . .
C37 C -0.59199(16) 0.60344(14) 0.68310(13) 0.0281(4) Uani 1 1 d . . . . .
C38 C -0.47583(16) 0.58355(14) 0.63821(12) 0.0270(4) Uani 1 1 d . . . . .
C39 C -0.42974(16) 0.52763(15) 0.58121(13) 0.0304(4) Uani 1 1 d . . . . .
H39 H -0.4781 0.5140 0.5532 0.037 Uiso 1 1 calc R U . . .
C40 C -0.31693(16) 0.49273(15) 0.56553(13) 0.0302(4) Uani 1 1 d . . . . .
H40 H -0.2910 0.4560 0.5273 0.036 Uiso 1 1 calc R U . . .
C41 C -0.23827(16) 0.51033(14) 0.60516(12) 0.0257(4) Uani 1 1 d . . . . .
C42 C -0.12630(15) 0.45793(14) 0.61979(12) 0.0242(4) Uani 1 1 d . . . . .
C43 C -0.07623(15) 0.46744(14) 0.68470(12) 0.0251(4) Uani 1 1 d . . . . .
C44 C -0.13857(15) 0.52449(14) 0.74112(12) 0.0246(4) Uani 1 1 d . . . . .
C45 C -0.12366(16) 0.52304(14) 0.82378(13) 0.0281(4) Uani 1 1 d . . . . .
H45 H -0.0541 0.4936 0.8410 0.034 Uiso 1 1 calc R U . . .
C46 C -0.20493(16) 0.56220(14) 0.88056(13) 0.0273(4) Uani 1 1 d . . . . .
C47 C -0.72793(17) 0.64491(15) 0.80215(15) 0.0354(5) Uani 1 1 d . . . . .
H47 H -0.7447 0.6628 0.8530 0.043 Uiso 1 1 calc R U . . .
C48 C -0.81442(17) 0.63334(16) 0.77185(15) 0.0389(5) Uani 1 1 d . . . . .
H48 H -0.8896 0.6430 0.8018 0.047 Uiso 1 1 calc R U . . .
C49 C -0.79213(18) 0.60754(16) 0.69759(15) 0.0388(5) Uani 1 1 d . . . . .
H49 H -0.8521 0.6000 0.6766 0.047 Uiso 1 1 calc R U . . .
C50 C -0.68287(17) 0.59284(15) 0.65411(14) 0.0340(5) Uani 1 1 d . . . . .
H50 H -0.6689 0.5751 0.6034 0.041 Uiso 1 1 calc R U . . .
C51 C 0.36323(16) 0.10875(16) 0.30630(13) 0.0307(4) Uani 1 1 d . . . . .
H51A H 0.3303 0.1719 0.2628 0.037 Uiso 1 1 calc R U . . .
H51B H 0.3135 0.0541 0.3254 0.037 Uiso 1 1 calc R U . . .
C52 C 0.47579(17) 0.07693(17) 0.25642(14) 0.0326(5) Uani 1 1 d D . . . .
C53A C 0.4552(9) 0.0756(9) 0.1697(7) 0.037(2) Uani 0.5 1 d D . P A 1
C54A C 0.5595(5) 0.0501(5) 0.1068(4) 0.0368(13) Uani 0.5 1 d D . P A 1
C55A C 0.6059(5) -0.0617(5) 0.1445(4) 0.0490(14) Uani 0.5 1 d D . P A 1
C56A C 0.7049(7) -0.0881(6) 0.0790(6) 0.082(2) Uani 0.5 1 d D . P A 1
C53B C 0.4699(10) 0.0435(10) 0.1828(8) 0.046(3) Uani 0.5 1 d D . P A 2
C54B C 0.5818(5) 0.0038(6) 0.1401(4) 0.0345(12) Uani 0.5 1 d D . P A 2
C55B C 0.5700(4) -0.0330(5) 0.0708(4) 0.0572(14) Uani 0.5 1 d D . P A 2
C56B C 0.6800(8) -0.0820(8) 0.0312(5) 0.073(2) Uani 0.5 1 d D . P A 2
C57 C 0.10505(16) 0.19879(14) 0.34336(13) 0.0284(4) Uani 1 1 d . . . . .
H57A H 0.1659 0.2161 0.2887 0.034 Uiso 1 1 calc R U . . .
H57B H 0.0407 0.2511 0.3292 0.034 Uiso 1 1 calc R U . . .
C58 C 0.07010(16) 0.09346(15) 0.36561(13) 0.0289(4) Uani 1 1 d . . . . .
H58A H 0.1366 0.0424 0.3719 0.035 Uiso 1 1 calc R U . . .
H58B H 0.0159 0.0720 0.4242 0.035 Uiso 1 1 calc R U . . .
C59 C 0.01719(18) 0.09373(16) 0.29340(14) 0.0370(5) Uani 1 1 d . . . . .
H59A H -0.0463 0.1479 0.2846 0.044 Uiso 1 1 calc R U . . .
H59B H 0.0731 0.1114 0.2357 0.044 Uiso 1 1 calc R U . . .
C60 C -0.02447(18) -0.00800(16) 0.31616(15) 0.0387(5) Uani 1 1 d . . . . .
H60A H -0.0791 -0.0264 0.3745 0.046 Uiso 1 1 calc R U . . .
H60B H 0.0394 -0.0619 0.3238 0.046 Uiso 1 1 calc R U . . .
C61 C -0.07963(19) -0.00756(18) 0.24502(15) 0.0426(6) Uani 1 1 d . . . . .
H61A H -0.0307 0.0232 0.1848 0.051 Uiso 1 1 calc R U . . .
H61B H -0.0862 -0.0795 0.2560 0.051 Uiso 1 1 calc R U . . .
C62 C -0.1947(2) 0.0515(2) 0.24415(18) 0.0571(7) Uani 1 1 d . . . . .
H62A H -0.1891 0.1229 0.2331 0.068 Uiso 1 1 calc R U . . .
H62B H -0.2449 0.0195 0.3026 0.068 Uiso 1 1 calc R U . . .
H62C H -0.2245 0.0500 0.1962 0.068 Uiso 1 1 calc R U . . .
C63 C -0.43396(16) 0.62763(15) 1.00462(13) 0.0316(5) Uani 1 1 d . . . . .
H63A H -0.3811 0.6748 0.9977 0.038 Uiso 1 1 calc R U . . .
H63B H -0.4085 0.5577 1.0446 0.038 Uiso 1 1 calc R U . . .
C64 C -0.54851(17) 0.65907(16) 1.05232(13) 0.0342(5) Uani 1 1 d . . . . .
H64A H -0.6015 0.6096 1.0642 0.041 Uiso 1 1 calc R U . . .
H64B H -0.5767 0.7280 1.0127 0.041 Uiso 1 1 calc R U . . .
C65 C -0.54312(18) 0.66179(17) 1.14161(14) 0.0394(5) Uani 1 1 d . . . . .
H65A H -0.5134 0.5931 1.1804 0.047 Uiso 1 1 calc R U . . .
H65B H -0.4903 0.7116 1.1292 0.047 Uiso 1 1 calc R U . . .
C66 C -0.65584(19) 0.69152(18) 1.19256(14) 0.0427(5) Uani 1 1 d . . . . .
H66A H -0.7111 0.6480 1.1969 0.051 Uiso 1 1 calc R U . . .
H66B H -0.6495 0.6760 1.2547 0.051 Uiso 1 1 calc R U . . .
C67 C -0.6999(2) 0.8025(2) 1.15113(17) 0.0547(7) Uani 1 1 d . . . . .
H67A H -0.7102 0.8175 1.0901 0.066 Uiso 1 1 calc R U . . .
H67B H -0.6434 0.8464 1.1442 0.066 Uiso 1 1 calc R U . . .
C68 C -0.8095(2) 0.8305(2) 1.20587(19) 0.0746(9) Uani 1 1 d . . . . .
H68A H -0.8009 0.8134 1.2672 0.090 Uiso 1 1 calc R U . . .
H68B H -0.8676 0.7919 1.2084 0.090 Uiso 1 1 calc R U . . .
H68C H -0.8311 0.9045 1.1775 0.090 Uiso 1 1 calc R U . . .
C69 C -0.17167(18) 0.56207(16) 0.96064(14) 0.0345(5) Uani 1 1 d . . . . .
H69A H -0.1083 0.5090 0.9759 0.041 Uiso 1 1 calc R U . . .
H69B H -0.2352 0.5437 1.0132 0.041 Uiso 1 1 calc R U . . .
C70 C -0.13760(19) 0.66684(19) 0.94260(16) 0.0405(5) Uani 1 1 d D . . . .
C71A C -0.0992(12) 0.6794(8) 1.0167(6) 0.044(2) Uani 0.55 1 d D . P B 1
C72A C -0.0471(5) 0.7808(5) 0.9822(4) 0.0414(13) Uani 0.55 1 d D . P B 1
C73A C -0.0086(9) 0.7879(5) 1.0588(6) 0.077(2) Uani 0.55 1 d D . P B 1
C74A C 0.0310(7) 0.8922(5) 1.0292(5) 0.109(3) Uani 0.55 1 d D . P B 1
C71B C -0.1204(17) 0.6558(13) 1.0331(10) 0.069(4) Uani 0.45 1 d D . P B 2
C72B C -0.0604(8) 0.7408(7) 1.0303(7) 0.068(2) Uani 0.45 1 d D . P B 2
C73B C 0.0597(6) 0.7353(5) 0.9814(5) 0.0704(18) Uani 0.45 1 d D . P B 2
C74B C 0.1348(7) 0.7888(8) 1.0012(6) 0.104(3) Uani 0.45 1 d D . P B 2
H52A H 0.5284(15) 0.1319(13) 0.2354(13) 0.039 Uiso 1 1 d D U . . .
H52B H 0.5087(16) 0.0125(12) 0.2989(12) 0.039 Uiso 1 1 d D U . . .
H53A H 0.427(4) 0.143(2) 0.128(3) 0.044 Uiso 0.5 1 d D U P C 1
H53B H 0.397(3) 0.030(3) 0.186(3) 0.044 Uiso 0.5 1 d D U P D 1
H54A H 0.539(3) 0.072(3) 0.0488(19) 0.044 Uiso 0.5 1 d D U P E 1
H54B H 0.618(3) 0.093(3) 0.097(3) 0.044 Uiso 0.5 1 d D U P F 1
H55A H 0.625(5) -0.078(4) 0.203(2) 0.058 Uiso 0.5 1 d D U P G 1
H55B H 0.550(3) -0.110(3) 0.160(3) 0.058 Uiso 0.5 1 d D U P H 1
H56A H 0.734(6) -0.1595(19) 0.106(5) 0.123 Uiso 0.5 1 d D U P I 1
H56B H 0.764(4) -0.046(4) 0.068(5) 0.123 Uiso 0.5 1 d D U P J 1
H56C H 0.691(9) -0.078(6) 0.022(4) 0.123 Uiso 0.5 1 d D U P K 1
H53C H 0.424(5) 0.101(3) 0.146(4) 0.055 Uiso 0.5 1 d D U P L 2
H53D H 0.421(3) -0.012(3) 0.212(3) 0.055 Uiso 0.5 1 d D U P M 2
H54C H 0.620(5) -0.051(3) 0.186(3) 0.041 Uiso 0.5 1 d D U P N 2
H54D H 0.633(3) 0.059(3) 0.109(3) 0.041 Uiso 0.5 1 d D U P O 2
H55C H 0.518(3) -0.086(3) 0.102(3) 0.069 Uiso 0.5 1 d D U P P 2
H55D H 0.537(4) 0.026(3) 0.024(3) 0.069 Uiso 0.5 1 d D U P Q 2
H56D H 0.671(5) -0.106(4) -0.012(3) 0.110 Uiso 0.5 1 d D U P R 2
H56E H 0.698(6) -0.144(3) 0.082(4) 0.110 Uiso 0.5 1 d D U P S 2
H56F H 0.739(4) -0.037(4) 0.006(4) 0.110 Uiso 0.5 1 d D U P T 2
H70A H -0.0711(15) 0.6796(16) 0.8933(13) 0.049 Uiso 1 1 d D U . . .
H70B H -0.1997(15) 0.7225(14) 0.9223(14) 0.049 Uiso 1 1 d D U . . .
H71A H -0.044(3) 0.622(3) 1.035(3) 0.053 Uiso 0.55 1 d D U P U 1
H71B H -0.167(3) 0.672(5) 1.064(4) 0.053 Uiso 0.55 1 d D U P V 1
H72A H -0.106(3) 0.838(3) 0.965(3) 0.050 Uiso 0.55 1 d D U P W 1
H72B H 0.010(3) 0.798(3) 0.9254(19) 0.050 Uiso 0.55 1 d D U P X 1
H73A H -0.073(3) 0.787(4) 1.106(3) 0.092 Uiso 0.55 1 d D U P Y 1
H73B H 0.045(3) 0.736(2) 1.087(3) 0.092 Uiso 0.55 1 d D U P Z 1
H74A H 0.056(6) 0.901(4) 1.076(3) 0.163 Uiso 0.55 1 d D U P A 1
H74B H 0.090(5) 0.909(5) 0.974(3) 0.163 Uiso 0.55 1 d D U P B 1
H74C H -0.028(4) 0.947(2) 1.008(5) 0.163 Uiso 0.55 1 d D U P C 1
H71C H -0.082(5) 0.589(3) 1.065(4) 0.084 Uiso 0.45 1 d D U P D 2
H71D H -0.193(4) 0.661(6) 1.074(5) 0.084 Uiso 0.45 1 d D U P E 2
H72C H -0.027(9) 0.784(5) 1.050(7) 0.081 Uiso 0.45 1 d D U P F 2
H72D H -0.106(6) 0.799(4) 0.994(5) 0.081 Uiso 0.45 1 d D U P G 2
H73C H 0.049(6) 0.758(4) 0.919(2) 0.084 Uiso 0.45 1 d D U P H 2
H73D H 0.096(5) 0.663(2) 1.002(4) 0.084 Uiso 0.45 1 d D U P I 2
H74D H 0.147(6) 0.754(4) 1.063(2) 0.155 Uiso 0.45 1 d D U P J 2
H74E H 0.206(4) 0.795(6) 0.959(4) 0.155 Uiso 0.45 1 d D U P K 2
H74F H 0.103(5) 0.858(3) 0.997(5) 0.155 Uiso 0.45 1 d D U P L 2


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.383(3) . ?
C1 C2 1.413(3) . ?
C1 C5 1.414(2) . ?
C2 C9 1.361(2) . ?
C2 C3 1.427(2) . ?
C3 C12 1.365(3) . ?
C3 C4 1.405(2) . ?
C4 C15 1.368(2) . ?
C4 C5 1.426(3) . ?
C5 C18 1.361(3) . ?
C6 C20 1.466(3) . ?
C6 C7 1.474(2) . ?
C7 C8 1.394(3) . ?
C7 C51 1.518(2) . ?
C8 C9 1.438(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.470(3) . ?
C10 C21 1.404(3) . ?
C10 C11 1.452(3) . ?
C11 C24 1.404(3) . ?
C11 C12 1.477(3) . ?
C12 C13 1.439(3) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.439(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.475(3) . ?
C16 C25 1.393(2) . ?
C16 C17 1.459(3) . ?
C17 C26 1.394(3) . ?
C17 C18 1.481(2) . ?
C18 C19 1.434(3) . ?
C19 C20 1.404(2) . ?
C19 H19 0.9500 . ?
C20 C57 1.512(2) . ?
C21 C22 1.373(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C43 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C42 1.393(2) . ?
C26 H26 0.9500 . ?
C27 C32 1.384(3) . ?
C27 C28 1.409(3) . ?
C27 C31 1.416(2) . ?
C28 C35 1.365(3) . ?
C28 C29 1.423(2) . ?
C29 C38 1.370(3) . ?
C29 C30 1.406(3) . ?
C30 C41 1.371(2) . ?
C30 C31 1.424(3) . ?
C31 C44 1.363(3) . ?
C32 C46 1.467(3) . ?
C32 C33 1.474(3) . ?
C33 C34 1.389(3) . ?
C33 C63 1.519(3) . ?
C34 C35 1.441(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.473(3) . ?
C36 C47 1.406(3) . ?
C36 C37 1.448(3) . ?
C37 C50 1.405(3) . ?
C37 C38 1.474(3) . ?
C38 C39 1.436(3) . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.436(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.481(3) . ?
C42 C43 1.456(3) . ?
C43 C44 1.476(2) . ?
C44 C45 1.437(3) . ?
C45 C46 1.398(3) . ?
C45 H45 0.9500 . ?
C46 C69 1.506(3) . ?
C47 C48 1.375(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.387(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.382(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.521(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53B 1.524(10) . ?
C52 C53A 1.550(10) . ?
C52 H52A 1.013(14) . ?
C52 H52B 0.992(14) . ?
C53A C54A 1.527(10) . ?
C53A H53A 0.984(18) . ?
C53A H53B 0.981(19) . ?
C54A C55A 1.515(7) . ?
C54A H54A 0.976(18) . ?
C54A H54B 0.983(18) . ?
C55A C56A 1.518(8) . ?
C55A H55A 0.983(19) . ?
C55A H55B 0.983(19) . ?
C56A H56A 0.968(19) . ?
C56A H56B 0.975(19) . ?
C56A H56C 0.97(2) . ?
C53B C54B 1.509(11) . ?
C53B H53C 0.981(19) . ?
C53B H53D 0.975(19) . ?
C54B C55B 1.514(7) . ?
C54B H54C 0.987(19) . ?
C54B H54D 0.994(19) . ?
C55B C56B 1.529(10) . ?
C55B H55C 0.979(19) . ?
C55B H55D 0.984(19) . ?
C56B H56D 0.965(19) . ?
C56B H56E 0.972(19) . ?
C56B H56F 0.970(19) . ?
C57 C58 1.526(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.525(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.512(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.526(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.517(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.522(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.532(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.519(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.503(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.513(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.533(3) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71B 1.525(12) . ?
C70 C71A 1.533(7) . ?
C70 H70A 0.982(15) . ?
C70 H70B 1.012(15) . ?
C71A C72A 1.532(10) . ?
C71A H71A 0.962(19) . ?
C71A H71B 0.983(19) . ?
C72A C73A 1.534(4) . ?
C72A H72A 0.993(18) . ?
C72A H72B 0.985(19) . ?
C73A C74A 1.510(5) . ?
C73A H73A 0.965(19) . ?
C73A H73B 0.951(18) . ?
C74A H74A 0.977(19) . ?
C74A H74B 0.98(2) . ?
C74A H74C 0.988(19) . ?
C71B C72B 1.536(12) . ?
C71B H71C 0.981(19) . ?
C71B H71D 0.99(2) . ?
C72B C73B 1.505(12) . ?
C72B H72C 1.01(2) . ?
C72B H72D 0.98(2) . ?
C73B C74B 1.500(9) . ?
C73B H73C 0.989(19) . ?
C73B H73D 1.005(19) . ?
C74B H74D 0.980(19) . ?
C74B H74E 0.97(2) . ?
C74B H74F 0.973(19) . ?

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
C6 C1 C2 124.71(17) . . ?
C6 C1 C5 124.66(18) . . ?
C2 C1 C5 107.16(16) . . ?
C9 C2 C1 123.15(17) . . ?
C9 C2 C3 123.75(17) . . ?
C1 C2 C3 108.76(16) . . ?
C12 C3 C4 123.85(17) . . ?
C12 C3 C2 124.50(17) . . ?
C4 C3 C2 107.57(16) . . ?
C15 C4 C3 123.67(17) . . ?
C15 C4 C5 124.57(17) . . ?
C3 C4 C5 107.96(16) . . ?
C18 C5 C1 123.40(17) . . ?
C18 C5 C4 123.86(17) . . ?
C1 C5 C4 108.54(16) . . ?
C1 C6 C20 112.89(16) . . ?
C1 C6 C7 113.00(17) . . ?
C20 C6 C7 133.31(17) . . ?
C8 C7 C6 119.98(17) . . ?
C8 C7 C51 119.09(16) . . ?
C6 C7 C51 120.89(17) . . ?
C7 C8 C9 124.41(17) . . ?
C7 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C2 C9 C8 113.52(17) . . ?
C2 C9 C10 114.81(17) . . ?
C8 C9 C10 131.20(17) . . ?
C21 C10 C11 117.80(18) . . ?
C21 C10 C9 121.41(18) . . ?
C11 C10 C9 120.77(16) . . ?
C24 C11 C10 118.24(17) . . ?
C24 C11 C12 121.15(17) . . ?
C10 C11 C12 120.61(17) . . ?
C3 C12 C13 113.65(17) . . ?
C3 C12 C11 114.18(16) . . ?
C13 C12 C11 131.55(17) . . ?
C14 C13 C12 122.16(18) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 122.19(17) . . ?
C13 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C4 C15 C14 113.66(17) . . ?
C4 C15 C16 114.25(17) . . ?
C14 C15 C16 131.31(17) . . ?
C25 C16 C17 117.84(17) . . ?
C25 C16 C15 121.66(17) . . ?
C17 C16 C15 120.49(16) . . ?
C26 C17 C16 117.86(16) . . ?
C26 C17 C18 121.58(17) . . ?
C16 C17 C18 120.52(16) . . ?
C5 C18 C19 113.49(16) . . ?
C5 C18 C17 114.72(17) . . ?
C19 C18 C17 131.44(17) . . ?
C20 C19 C18 124.03(18) . . ?
C20 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C19 C20 C6 120.40(17) . . ?
C19 C20 C57 115.91(17) . . ?
C6 C20 C57 123.68(16) . . ?
C22 C21 C10 121.83(19) . . ?
C22 C21 H21 119.1 . . ?
C10 C21 H21 119.1 . . ?
C21 C22 C23 120.61(19) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 119.7(2) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C11 121.81(19) . . ?
C23 C24 H24 119.1 . . ?
C11 C24 H24 119.1 . . ?
C43 C25 C16 124.13(18) . . ?
C43 C25 H25 117.9 . . ?
C16 C25 H25 117.9 . . ?
C42 C26 C17 123.95(17) . . ?
C42 C26 H26 118.0 . . ?
C17 C26 H26 118.0 . . ?
C32 C27 C28 124.88(17) . . ?
C32 C27 C31 124.85(18) . . ?
C28 C27 C31 107.24(16) . . ?
C35 C28 C27 123.17(18) . . ?
C35 C28 C29 124.20(18) . . ?
C27 C28 C29 108.73(16) . . ?
C38 C29 C30 123.77(17) . . ?
C38 C29 C28 124.02(17) . . ?
C30 C29 C28 107.80(16) . . ?
C41 C30 C29 123.66(17) . . ?
C41 C30 C31 124.04(17) . . ?
C29 C30 C31 107.69(16) . . ?
C44 C31 C27 122.95(17) . . ?
C44 C31 C30 124.65(17) . . ?
C27 C31 C30 108.54(16) . . ?
C27 C32 C46 112.86(16) . . ?
C27 C32 C33 113.07(17) . . ?
C46 C32 C33 133.46(17) . . ?
C34 C33 C32 119.83(17) . . ?
C34 C33 C63 119.69(16) . . ?
C32 C33 C63 120.43(17) . . ?
C33 C34 C35 124.87(17) . . ?
C33 C34 H34 117.6 . . ?
C35 C34 H34 117.6 . . ?
C28 C35 C34 113.13(17) . . ?
C28 C35 C36 114.51(17) . . ?
C34 C35 C36 131.86(17) . . ?
C47 C36 C37 117.94(18) . . ?
C47 C36 C35 121.22(18) . . ?
C37 C36 C35 120.80(17) . . ?
C50 C37 C36 118.20(17) . . ?
C50 C37 C38 120.97(18) . . ?
C36 C37 C38 120.80(17) . . ?
C29 C38 C39 113.51(17) . . ?
C29 C38 C37 114.32(17) . . ?
C39 C38 C37 131.30(18) . . ?
C40 C39 C38 122.43(18) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C41 122.27(17) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C30 C41 C40 113.54(17) . . ?
C30 C41 C42 114.36(17) . . ?
C40 C41 C42 131.04(17) . . ?
C26 C42 C43 117.99(17) . . ?
C26 C42 C41 121.23(17) . . ?
C43 C42 C41 120.69(16) . . ?
C25 C43 C42 117.97(16) . . ?
C25 C43 C44 121.23(17) . . ?
C42 C43 C44 120.74(17) . . ?
C31 C44 C45 113.56(16) . . ?
C31 C44 C43 114.34(17) . . ?
C45 C44 C43 131.60(17) . . ?
C46 C45 C44 124.22(18) . . ?
C46 C45 H45 117.9 . . ?
C44 C45 H45 117.9 . . ?
C45 C46 C32 120.32(17) . . ?
C45 C46 C69 117.04(17) . . ?
C32 C46 C69 122.58(17) . . ?
C48 C47 C36 122.0(2) . . ?
C48 C47 H47 119.0 . . ?
C36 C47 H47 119.0 . . ?
C47 C48 C49 120.11(19) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C50 C49 C48 120.1(2) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C49 C50 C37 121.6(2) . . ?
C49 C50 H50 119.2 . . ?
C37 C50 H50 119.2 . . ?
C7 C51 C52 117.92(17) . . ?
C7 C51 H51A 107.8 . . ?
C52 C51 H51A 107.8 . . ?
C7 C51 H51B 107.8 . . ?
C52 C51 H51B 107.8 . . ?
H51A C51 H51B 107.2 . . ?
C51 C52 C53B 114.9(5) . . ?
C51 C52 C53A 106.6(4) . . ?
C51 C52 H52A 109.7(11) . . ?
C53B C52 H52A 113.8(13) . . ?
C53A C52 H52A 106.0(13) . . ?
C51 C52 H52B 108.6(12) . . ?
C53B C52 H52B 101.4(12) . . ?
C53A C52 H52B 117.9(12) . . ?
H52A C52 H52B 107.8(16) . . ?
C54A C53A C52 115.3(8) . . ?
C54A C53A H53A 101(3) . . ?
C52 C53A H53A 115(3) . . ?
C54A C53A H53B 112(3) . . ?
C52 C53A H53B 109(3) . . ?
H53A C53A H53B 104(3) . . ?
C55A C54A C53A 112.9(6) . . ?
C55A C54A H54A 114(3) . . ?
C53A C54A H54A 106(3) . . ?
C55A C54A H54B 108(3) . . ?
C53A C54A H54B 109(3) . . ?
H54A C54A H54B 107(3) . . ?
C54A C55A C56A 112.6(5) . . ?
C54A C55A H55A 110(4) . . ?
C56A C55A H55A 111(4) . . ?
C54A C55A H55B 113(3) . . ?
C56A C55A H55B 106(3) . . ?
H55A C55A H55B 103(3) . . ?
C55A C56A H56A 111(5) . . ?
C55A C56A H56B 107(4) . . ?
H56A C56A H56B 107(4) . . ?
C55A C56A H56C 116(6) . . ?
H56A C56A H56C 106(4) . . ?
H56B C56A H56C 109(4) . . ?
C54B C53B C52 113.6(8) . . ?
C54B C53B H53C 121(5) . . ?
C52 C53B H53C 103(5) . . ?
C54B C53B H53D 108(3) . . ?
C52 C53B H53D 106(3) . . ?
H53C C53B H53D 104(3) . . ?
C53B C54B C55B 111.3(6) . . ?
C53B C54B H54C 111(4) . . ?
C55B C54B H54C 111(4) . . ?
C53B C54B H54D 110(3) . . ?
C55B C54B H54D 108(3) . . ?
H54C C54B H54D 104(3) . . ?
C54B C55B C56B 113.1(5) . . ?
C54B C55B H55C 107(3) . . ?
C56B C55B H55C 107(3) . . ?
C54B C55B H55D 108(3) . . ?
C56B C55B H55D 113(3) . . ?
H55C C55B H55D 109(3) . . ?
C55B C56B H56D 112(4) . . ?
C55B C56B H56E 105(5) . . ?
H56D C56B H56E 105(4) . . ?
C55B C56B H56F 112(4) . . ?
H56D C56B H56F 112(4) . . ?
H56E C56B H56F 110(4) . . ?
C20 C57 C58 113.72(16) . . ?
C20 C57 H57A 108.8 . . ?
C58 C57 H57A 108.8 . . ?
C20 C57 H57B 108.8 . . ?
C58 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C59 C58 C57 112.35(16) . . ?
C59 C58 H58A 109.1 . . ?
C57 C58 H58A 109.1 . . ?
C59 C58 H58B 109.1 . . ?
C57 C58 H58B 109.1 . . ?
H58A C58 H58B 107.9 . . ?
C60 C59 C58 113.59(17) . . ?
C60 C59 H59A 108.8 . . ?
C58 C59 H59A 108.8 . . ?
C60 C59 H59B 108.8 . . ?
C58 C59 H59B 108.8 . . ?
H59A C59 H59B 107.7 . . ?
C59 C60 C61 113.83(18) . . ?
C59 C60 H60A 108.8 . . ?
C61 C60 H60A 108.8 . . ?
C59 C60 H60B 108.8 . . ?
C61 C60 H60B 108.8 . . ?
H60A C60 H60B 107.7 . . ?
C62 C61 C60 113.70(19) . . ?
C62 C61 H61A 108.8 . . ?
C60 C61 H61A 108.8 . . ?
C62 C61 H61B 108.8 . . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C33 C63 C64 117.32(17) . . ?
C33 C63 H63A 108.0 . . ?
C64 C63 H63A 108.0 . . ?
C33 C63 H63B 108.0 . . ?
C64 C63 H63B 108.0 . . ?
H63A C63 H63B 107.2 . . ?
C63 C64 C65 111.26(17) . . ?
C63 C64 H64A 109.4 . . ?
C65 C64 H64A 109.4 . . ?
C63 C64 H64B 109.4 . . ?
C65 C64 H64B 109.4 . . ?
H64A C64 H64B 108.0 . . ?
C66 C65 C64 113.35(19) . . ?
C66 C65 H65A 108.9 . . ?
C64 C65 H65A 108.9 . . ?
C66 C65 H65B 108.9 . . ?
C64 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C67 C66 C65 114.95(19) . . ?
C67 C66 H66A 108.5 . . ?
C65 C66 H66A 108.5 . . ?
C67 C66 H66B 108.5 . . ?
C65 C66 H66B 108.5 . . ?
H66A C66 H66B 107.5 . . ?
C66 C67 C68 113.5(2) . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67B 108.9 . . ?
C68 C67 H67B 108.9 . . ?
H67A C67 H67B 107.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C46 C69 C70 112.18(17) . . ?
C46 C69 H69A 109.2 . . ?
C70 C69 H69A 109.2 . . ?
C46 C69 H69B 109.2 . . ?
C70 C69 H69B 109.2 . . ?
H69A C69 H69B 107.9 . . ?
C71B C70 C69 104.7(6) . . ?
C69 C70 C71A 118.9(4) . . ?
C71B C70 H70A 115.9(15) . . ?
C69 C70 H70A 106.5(13) . . ?
C71A C70 H70A 103.1(14) . . ?
C71B C70 H70B 110.9(15) . . ?
C69 C70 H70B 109.8(13) . . ?
C71A C70 H70B 109.1(14) . . ?
H70A C70 H70B 108.8(17) . . ?
C72A C71A C70 112.3(6) . . ?
C72A C71A H71A 110(3) . . ?
C70 C71A H71A 105(3) . . ?
C72A C71A H71B 115(4) . . ?
C70 C71A H71B 103(5) . . ?
H71A C71A H71B 111(4) . . ?
C71A C72A C73A 109.8(5) . . ?
C71A C72A H72A 108(3) . . ?
C73A C72A H72A 106(3) . . ?
C71A C72A H72B 117(3) . . ?
C73A C72A H72B 113(3) . . ?
H72A C72A H72B 101(3) . . ?
C74A C73A C72A 110.6(5) . . ?
C74A C73A H73A 103(3) . . ?
C72A C73A H73A 108(3) . . ?
C74A C73A H73B 110(3) . . ?
C72A C73A H73B 118(3) . . ?
H73A C73A H73B 106(3) . . ?
C73A C74A H74A 114(3) . . ?
C73A C74A H74B 112(3) . . ?
H74A C74A H74B 109(6) . . ?
C73A C74A H74C 110(3) . . ?
H74A C74A H74C 109(4) . . ?
H74B C74A H74C 101(6) . . ?
C70 C71B C72B 115.8(11) . . ?
C70 C71B H71C 113(4) . . ?
C72B C71B H71C 109(4) . . ?
C70 C71B H71D 111(6) . . ?
C72B C71B H71D 102(6) . . ?
H71C C71B H71D 106(4) . . ?
C73B C72B C71B 110.4(10) . . ?
C73B C72B H72C 79(7) . . ?
C71B C72B H72C 161(6) . . ?
C73B C72B H72D 112(5) . . ?
C71B C72B H72D 96(5) . . ?
H72C C72B H72D 96(4) . . ?
C74B C73B C72B 114.5(7) . . ?
C74B C73B H73C 120(4) . . ?
C72B C73B H73C 100(4) . . ?
C74B C73B H73D 101(4) . . ?
C72B C73B H73D 111(4) . . ?
H73C C73B H73D 109(4) . . ?
C73B C74B H74D 113(3) . . ?
C73B C74B H74E 110(5) . . ?
H74D C74B H74E 109(4) . . ?
C73B C74B H74F 113(3) . . ?
H74D C74B H74F 103(4) . . ?
H74E C74B H74F 108(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C9 2.0(3) . . . . ?
C5 C1 C2 C9 -157.69(17) . . . . ?
C6 C1 C2 C3 159.35(17) . . . . ?
C5 C1 C2 C3 -0.4(2) . . . . ?
C9 C2 C3 C12 0.1(3) . . . . ?
C1 C2 C3 C12 -157.10(18) . . . . ?
C9 C2 C3 C4 157.98(18) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C12 C3 C4 C15 -1.7(3) . . . . ?
C2 C3 C4 C15 -159.77(18) . . . . ?
C12 C3 C4 C5 157.15(18) . . . . ?
C2 C3 C4 C5 -0.9(2) . . . . ?
C6 C1 C5 C18 -2.3(3) . . . . ?
C2 C1 C5 C18 157.47(17) . . . . ?
C6 C1 C5 C4 -159.94(17) . . . . ?
C2 C1 C5 C4 -0.2(2) . . . . ?
C15 C4 C5 C18 1.8(3) . . . . ?
C3 C4 C5 C18 -156.84(17) . . . . ?
C15 C4 C5 C1 159.33(18) . . . . ?
C3 C4 C5 C1 0.7(2) . . . . ?
C2 C1 C6 C20 -163.37(17) . . . . ?
C5 C1 C6 C20 -7.1(3) . . . . ?
C2 C1 C6 C7 7.8(3) . . . . ?
C5 C1 C6 C7 164.00(17) . . . . ?
C1 C6 C7 C8 -9.4(2) . . . . ?
C20 C6 C7 C8 159.37(19) . . . . ?
C1 C6 C7 C51 173.08(17) . . . . ?
C20 C6 C7 C51 -18.2(3) . . . . ?
C6 C7 C8 C9 2.0(3) . . . . ?
C51 C7 C8 C9 179.60(17) . . . . ?
C1 C2 C9 C8 -9.6(3) . . . . ?
C3 C2 C9 C8 -163.57(17) . . . . ?
C1 C2 C9 C10 163.48(16) . . . . ?
C3 C2 C9 C10 9.5(3) . . . . ?
C7 C8 C9 C2 7.6(3) . . . . ?
C7 C8 C9 C10 -164.05(18) . . . . ?
C2 C9 C10 C21 172.48(17) . . . . ?
C8 C9 C10 C21 -16.0(3) . . . . ?
C2 C9 C10 C11 -9.3(2) . . . . ?
C8 C9 C10 C11 162.26(18) . . . . ?
C21 C10 C11 C24 -0.6(3) . . . . ?
C9 C10 C11 C24 -178.92(17) . . . . ?
C21 C10 C11 C12 178.47(17) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C4 C3 C12 C13 8.1(3) . . . . ?
C2 C3 C12 C13 162.52(17) . . . . ?
C4 C3 C12 C11 -163.88(17) . . . . ?
C2 C3 C12 C11 -9.5(3) . . . . ?
C24 C11 C12 C3 -171.96(18) . . . . ?
C10 C11 C12 C3 9.0(3) . . . . ?
C24 C11 C12 C13 17.9(3) . . . . ?
C10 C11 C12 C13 -161.22(19) . . . . ?
C3 C12 C13 C14 -6.7(3) . . . . ?
C11 C12 C13 C14 163.49(19) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C3 C4 C15 C14 -6.2(3) . . . . ?
C5 C4 C15 C14 -161.53(17) . . . . ?
C3 C4 C15 C16 164.89(17) . . . . ?
C5 C4 C15 C16 9.5(3) . . . . ?
C13 C14 C15 C4 7.3(3) . . . . ?
C13 C14 C15 C16 -161.84(19) . . . . ?
C4 C15 C16 C25 169.23(17) . . . . ?
C14 C15 C16 C25 -21.7(3) . . . . ?
C4 C15 C16 C17 -11.8(2) . . . . ?
C14 C15 C16 C17 157.31(19) . . . . ?
C25 C16 C17 C26 4.9(3) . . . . ?
C15 C16 C17 C26 -174.13(17) . . . . ?
C25 C16 C17 C18 -177.19(17) . . . . ?
C15 C16 C17 C18 3.8(3) . . . . ?
C1 C5 C18 C19 9.5(3) . . . . ?
C4 C5 C18 C19 163.77(17) . . . . ?
C1 C5 C18 C17 -164.54(16) . . . . ?
C4 C5 C18 C17 -10.2(3) . . . . ?
C26 C17 C18 C5 -174.97(17) . . . . ?
C16 C17 C18 C5 7.2(2) . . . . ?
C26 C17 C18 C19 12.4(3) . . . . ?
C16 C17 C18 C19 -165.46(18) . . . . ?
C5 C18 C19 C20 -7.5(3) . . . . ?
C17 C18 C19 C20 165.23(18) . . . . ?
C18 C19 C20 C6 -1.7(3) . . . . ?
C18 C19 C20 C57 179.36(16) . . . . ?
C1 C6 C20 C19 8.7(2) . . . . ?
C7 C6 C20 C19 -160.04(19) . . . . ?
C1 C6 C20 C57 -172.41(17) . . . . ?
C7 C6 C20 C57 18.8(3) . . . . ?
C11 C10 C21 C22 0.4(3) . . . . ?
C9 C10 C21 C22 178.72(18) . . . . ?
C10 C21 C22 C23 0.2(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C11 0.4(3) . . . . ?
C10 C11 C24 C23 0.2(3) . . . . ?
C12 C11 C24 C23 -178.88(18) . . . . ?
C17 C16 C25 C43 -1.7(3) . . . . ?
C15 C16 C25 C43 177.27(17) . . . . ?
C16 C17 C26 C42 -3.7(3) . . . . ?
C18 C17 C26 C42 178.44(17) . . . . ?
C32 C27 C28 C35 -2.3(3) . . . . ?
C31 C27 C28 C35 158.74(17) . . . . ?
C32 C27 C28 C29 -160.83(17) . . . . ?
C31 C27 C28 C29 0.2(2) . . . . ?
C35 C28 C29 C38 -1.2(3) . . . . ?
C27 C28 C29 C38 157.05(18) . . . . ?
C35 C28 C29 C30 -158.29(18) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C38 C29 C30 C41 -0.6(3) . . . . ?
C28 C29 C30 C41 156.53(17) . . . . ?
C38 C29 C30 C31 -157.32(18) . . . . ?
C28 C29 C30 C31 -0.2(2) . . . . ?
C32 C27 C31 C44 2.0(3) . . . . ?
C28 C27 C31 C44 -159.05(17) . . . . ?
C32 C27 C31 C30 160.73(17) . . . . ?
C28 C27 C31 C30 -0.3(2) . . . . ?
C41 C30 C31 C44 2.0(3) . . . . ?
C29 C30 C31 C44 158.58(18) . . . . ?
C41 C30 C31 C27 -156.28(17) . . . . ?
C29 C30 C31 C27 0.3(2) . . . . ?
C28 C27 C32 C46 165.53(17) . . . . ?
C31 C27 C32 C46 7.7(3) . . . . ?
C28 C27 C32 C33 -6.8(3) . . . . ?
C31 C27 C32 C33 -164.54(17) . . . . ?
C27 C32 C33 C34 8.2(2) . . . . ?
C46 C32 C33 C34 -161.95(19) . . . . ?
C27 C32 C33 C63 -174.49(17) . . . . ?
C46 C32 C33 C63 15.3(3) . . . . ?
C32 C33 C34 C35 -1.4(3) . . . . ?
C63 C33 C34 C35 -178.71(17) . . . . ?
C27 C28 C35 C34 9.2(3) . . . . ?
C29 C28 C35 C34 164.40(17) . . . . ?
C27 C28 C35 C36 -163.69(16) . . . . ?
C29 C28 C35 C36 -8.5(3) . . . . ?
C33 C34 C35 C28 -7.4(3) . . . . ?
C33 C34 C35 C36 163.93(19) . . . . ?
C28 C35 C36 C47 -173.72(17) . . . . ?
C34 C35 C36 C47 15.1(3) . . . . ?
C28 C35 C36 C37 8.5(3) . . . . ?
C34 C35 C36 C37 -162.66(19) . . . . ?
C47 C36 C37 C50 0.5(3) . . . . ?
C35 C36 C37 C50 178.28(17) . . . . ?
C47 C36 C37 C38 -177.48(17) . . . . ?
C35 C36 C37 C38 0.3(3) . . . . ?
C30 C29 C38 C39 -6.8(3) . . . . ?
C28 C29 C38 C39 -160.28(17) . . . . ?
C30 C29 C38 C37 163.79(17) . . . . ?
C28 C29 C38 C37 10.3(3) . . . . ?
C50 C37 C38 C29 172.59(17) . . . . ?
C36 C37 C38 C29 -9.5(3) . . . . ?
C50 C37 C38 C39 -19.0(3) . . . . ?
C36 C37 C38 C39 158.91(19) . . . . ?
C29 C38 C39 C40 7.0(3) . . . . ?
C37 C38 C39 C40 -161.50(19) . . . . ?
C38 C39 C40 C41 -0.1(3) . . . . ?
C29 C30 C41 C40 7.6(3) . . . . ?
C31 C30 C41 C40 160.51(17) . . . . ?
C29 C30 C41 C42 -161.97(17) . . . . ?
C31 C30 C41 C42 -9.0(3) . . . . ?
C39 C40 C41 C30 -7.1(3) . . . . ?
C39 C40 C41 C42 160.24(19) . . . . ?
C17 C26 C42 C43 -0.8(3) . . . . ?
C17 C26 C42 C41 -177.32(17) . . . . ?
C30 C41 C42 C26 -177.57(17) . . . . ?
C40 C41 C42 C26 15.2(3) . . . . ?
C30 C41 C42 C43 6.0(2) . . . . ?
C40 C41 C42 C43 -161.23(19) . . . . ?
C16 C25 C43 C42 -2.8(3) . . . . ?
C16 C25 C43 C44 174.22(17) . . . . ?
C26 C42 C43 C25 4.0(3) . . . . ?
C41 C42 C43 C25 -179.45(17) . . . . ?
C26 C42 C43 C44 -172.95(16) . . . . ?
C41 C42 C43 C44 3.6(3) . . . . ?
C27 C31 C44 C45 -9.6(3) . . . . ?
C30 C31 C44 C45 -164.92(17) . . . . ?
C27 C31 C44 C43 163.22(16) . . . . ?
C30 C31 C44 C43 7.9(3) . . . . ?
C25 C43 C44 C31 172.82(17) . . . . ?
C42 C43 C44 C31 -10.3(2) . . . . ?
C25 C43 C44 C45 -15.9(3) . . . . ?
C42 C43 C44 C45 160.95(19) . . . . ?
C31 C44 C45 C46 7.7(3) . . . . ?
C43 C44 C45 C46 -163.58(19) . . . . ?
C44 C45 C46 C32 1.9(3) . . . . ?
C44 C45 C46 C69 -175.16(18) . . . . ?
C27 C32 C46 C45 -9.3(3) . . . . ?
C33 C32 C46 C45 160.90(19) . . . . ?
C27 C32 C46 C69 167.57(17) . . . . ?
C33 C32 C46 C69 -22.2(3) . . . . ?
C37 C36 C47 C48 -0.2(3) . . . . ?
C35 C36 C47 C48 -178.00(19) . . . . ?
C36 C47 C48 C49 -0.2(3) . . . . ?
C47 C48 C49 C50 0.3(3) . . . . ?
C48 C49 C50 C37 -0.1(3) . . . . ?
C36 C37 C50 C49 -0.3(3) . . . . ?
C38 C37 C50 C49 177.59(18) . . . . ?
C8 C7 C51 C52 1.9(3) . . . . ?
C6 C7 C51 C52 179.50(17) . . . . ?
C7 C51 C52 C53B 171.9(6) . . . . ?
C7 C51 C52 C53A -172.7(5) . . . . ?
C51 C52 C53A C54A 177.3(7) . . . . ?
C52 C53A C54A C55A 71.3(10) . . . . ?
C53A C54A C55A C56A 176.3(7) . . . . ?
C51 C52 C53B C54B -175.0(7) . . . . ?
C52 C53B C54B C55B 177.2(7) . . . . ?
C53B C54B C55B C56B -175.3(8) . . . . ?
C19 C20 C57 C58 -104.49(19) . . . . ?
C6 C20 C57 C58 76.6(2) . . . . ?
C20 C57 C58 C59 172.86(16) . . . . ?
C57 C58 C59 C60 -176.63(17) . . . . ?
C58 C59 C60 C61 178.83(18) . . . . ?
C59 C60 C61 C62 -73.4(2) . . . . ?
C34 C33 C63 C64 -7.9(3) . . . . ?
C32 C33 C63 C64 174.82(17) . . . . ?
C33 C63 C64 C65 -176.95(17) . . . . ?
C63 C64 C65 C66 -179.28(18) . . . . ?
C64 C65 C66 C67 -71.4(3) . . . . ?
C65 C66 C67 C68 -177.3(2) . . . . ?
C45 C46 C69 C70 97.8(2) . . . . ?
C32 C46 C69 C70 -79.2(2) . . . . ?
C46 C69 C70 C71B 173.6(9) . . . . ?
C46 C69 C70 C71A -178.9(7) . . . . ?
C69 C70 C71A C72A 168.9(6) . . . . ?
C70 C71A C72A C73A -179.0(9) . . . . ?
C71A C72A C73A C74A -173.6(9) . . . . ?
C69 C70 C71B C72B 166.8(12) . . . . ?
C70 C71B C72B C73B -67.9(16) . . . . ?
C71B C72B C73B C74B -160.3(9) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2131864'
loop_
_audit_author_name
_audit_author_address
'Noriharu Nagao'
;Department of Applied Chemistry, School of Science and Technology, Meiji University
Japan
;
_audit_update_record             
;
2021-12-31 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H38'
_chemical_formula_moiety         'C40 H38'
_chemical_formula_weight         518.74
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   9.5637(3)
_cell_length_b                   12.6304(3)
_cell_length_c                   23.2406(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.682(2)
_cell_angle_gamma                90.0000
_cell_volume                     2804.24(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19647
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      30.57
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112.00
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_T_max  0.993

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.629
_diffrn_reflns_number            34268
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_theta_max         30.305
_diffrn_reflns_theta_min         2.132
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7568
_reflns_number_gt                5742
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1180
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7568
_refine_ls_number_parameters     363
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0668P)²+0.6784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28104(12) 0.18493(9) 0.21024(5) 0.0241(2) Uani 1 1 d . . . . .
C2 C 0.24344(12) 0.29217(9) 0.20179(5) 0.0248(2) Uani 1 1 d . . . . .
C3 C 0.15028(12) 0.29895(10) 0.15204(5) 0.0254(2) Uani 1 1 d . . . . .
C4 C 0.13094(13) 0.19636(10) 0.12988(5) 0.0254(2) Uani 1 1 d . . . . .
C5 C 0.21193(12) 0.12554(10) 0.16586(5) 0.0251(2) Uani 1 1 d . . . . .
C6 C 0.33149(12) 0.14263(10) 0.26220(5) 0.0244(2) Uani 1 1 d . . . . .
C7 C 0.36126(12) 0.22377(10) 0.30644(5) 0.0260(2) Uani 1 1 d . . . . .
C8 C 0.31834(13) 0.32844(10) 0.29713(5) 0.0276(3) Uani 1 1 d . . . . .
H8 H 0.3364 0.3781 0.3273 0.033 Uiso 1 1 calc R U . . .
C9 C 0.24858(13) 0.36580(10) 0.24484(5) 0.0260(2) Uani 1 1 d . . . . .
C10 C 0.16761(13) 0.46311(10) 0.23266(5) 0.0270(3) Uani 1 1 d . . . . .
C11 C 0.07379(13) 0.47046(10) 0.18180(5) 0.0272(3) Uani 1 1 d . . . . .
C12 C 0.05648(13) 0.37990(10) 0.14218(5) 0.0268(3) Uani 1 1 d . . . . .
C13 C -0.05397(14) 0.35480(10) 0.10057(5) 0.0302(3) Uani 1 1 d . . . . .
H13 H -0.1164 0.4093 0.0878 0.036 Uiso 1 1 calc R U . . .
C14 C -0.07285(14) 0.25331(11) 0.07820(5) 0.0303(3) Uani 1 1 d . . . . .
H14 H -0.1474 0.2409 0.0506 0.036 Uiso 1 1 calc R U . . .
C15 C 0.01692(13) 0.16663(10) 0.09560(5) 0.0266(3) Uani 1 1 d . . . . .
C16 C -0.00437(13) 0.05140(10) 0.09119(5) 0.0272(3) Uani 1 1 d . . . . .
C17 C 0.07869(13) -0.02054(10) 0.12760(5) 0.0264(2) Uani 1 1 d . . . . .
C18 C 0.18448(13) 0.02025(10) 0.17032(5) 0.0255(2) Uani 1 1 d . . . . .
C19 C 0.25040(13) -0.02911(10) 0.22042(5) 0.0267(2) Uani 1 1 d . . . . .
H19 H 0.2446 -0.1039 0.2237 0.032 Uiso 1 1 calc R U . . .
C20 C 0.32230(12) 0.02641(10) 0.26445(5) 0.0253(2) Uani 1 1 d . . . . .
C21 C 0.17398(14) 0.54907(10) 0.27075(6) 0.0313(3) Uani 1 1 d . . . . .
H21 H 0.2339 0.5449 0.3044 0.038 Uiso 1 1 calc R U . . .
C22 C 0.09583(14) 0.63953(10) 0.26082(6) 0.0334(3) Uani 1 1 d . . . . .
H22 H 0.1025 0.6966 0.2875 0.040 Uiso 1 1 calc R U . . .
C23 C 0.00704(14) 0.64730(10) 0.21171(6) 0.0330(3) Uani 1 1 d . . . . .
H23 H -0.0463 0.7098 0.2047 0.040 Uiso 1 1 calc R U . . .
C24 C -0.00339(14) 0.56414(10) 0.17331(6) 0.0313(3) Uani 1 1 d . . . . .
H24 H -0.0646 0.5704 0.1401 0.038 Uiso 1 1 calc R U . . .
C25 C -0.10830(14) 0.00808(11) 0.05351(5) 0.0318(3) Uani 1 1 d . . . . .
H25 H -0.1647 0.0542 0.0300 0.038 Uiso 1 1 calc R U . . .
C26 C -0.13088(15) -0.09980(12) 0.04972(6) 0.0361(3) Uani 1 1 d . . . . .
H26 H -0.2015 -0.1269 0.0237 0.043 Uiso 1 1 calc R U . . .
C27 C -0.04996(16) -0.16886(11) 0.08416(6) 0.0376(3) Uani 1 1 d . . . . .
H27 H -0.0649 -0.2431 0.0814 0.045 Uiso 1 1 calc R U . . .
C28 C 0.05207(14) -0.12928(11) 0.12238(6) 0.0326(3) Uani 1 1 d . . . . .
H28 H 0.1058 -0.1773 0.1458 0.039 Uiso 1 1 calc R U . . .
C29 C 0.43863(13) 0.20119(10) 0.36352(5) 0.0290(3) Uani 1 1 d . . . . .
H29A H 0.4051 0.1332 0.3790 0.035 Uiso 1 1 calc R U . . .
H29B H 0.4172 0.2576 0.3913 0.035 Uiso 1 1 calc R U . . .
C30 C 0.59777(14) 0.19527(12) 0.35771(6) 0.0366(3) Uani 1 1 d . . . . .
H30A H 0.6182 0.1441 0.3269 0.044 Uiso 1 1 calc R U . . .
H30B H 0.6322 0.2655 0.3459 0.044 Uiso 1 1 calc R U . . .
C31 C 0.67694(16) 0.16175(12) 0.41349(7) 0.0415(3) Uani 1 1 d . . . . .
H31A H 0.7777 0.1770 0.4100 0.050 Uiso 1 1 calc R U . . .
H31B H 0.6436 0.2051 0.4456 0.050 Uiso 1 1 calc R U . . .
C32 C 0.66007(15) 0.04525(11) 0.42845(6) 0.0334(3) Uani 1 1 d . . . . .
H32A H 0.5596 0.0302 0.4330 0.040 Uiso 1 1 calc R U . . .
H32B H 0.6913 0.0017 0.3960 0.040 Uiso 1 1 calc R U . . .
C33 C 0.74221(18) 0.01262(13) 0.48317(7) 0.0450(4) Uani 1 1 d . . . . .
H33A H 0.8421 0.0304 0.4791 0.054 Uiso 1 1 calc R U . . .
H33B H 0.7084 0.0544 0.5158 0.054 Uiso 1 1 calc R U . . .
C34 C 0.7306(2) -0.10393(14) 0.49731(7) 0.0509(4) Uani 1 1 d . . . . .
H34A H 0.7696 -0.1459 0.4664 0.061 Uiso 1 1 calc R U . . .
H34B H 0.6319 -0.1226 0.5009 0.061 Uiso 1 1 calc R U . . .
H34C H 0.7827 -0.1187 0.5337 0.061 Uiso 1 1 calc R U . . .
C35 C 0.38137(14) -0.03352(10) 0.31680(5) 0.0292(3) Uani 1 1 d . . . . .
H35A H 0.3325 -0.0080 0.3508 0.035 Uiso 1 1 calc R U . . .
H35B H 0.4811 -0.0135 0.3227 0.035 Uiso 1 1 calc R U . . .
C36 C 0.37319(14) -0.15409(10) 0.31637(5) 0.0289(3) Uani 1 1 d . . . . .
H36A H 0.4222 -0.1818 0.2829 0.035 Uiso 1 1 calc R U . . .
H36B H 0.2740 -0.1763 0.3121 0.035 Uiso 1 1 calc R U . . .
C37 C 0.43940(14) -0.20095(10) 0.37181(5) 0.0286(3) Uani 1 1 d . . . . .
H37A H 0.5392 -0.1801 0.3752 0.034 Uiso 1 1 calc R U . . .
H37B H 0.3926 -0.1704 0.4051 0.034 Uiso 1 1 calc R U . . .
C38 C 0.42959(14) -0.32117(10) 0.37473(5) 0.0292(3) Uani 1 1 d . . . . .
H38A H 0.4647 -0.3513 0.3388 0.035 Uiso 1 1 calc R U . . .
H38B H 0.3299 -0.3415 0.3767 0.035 Uiso 1 1 calc R U . . .
C39 C 0.51176(15) -0.36976(11) 0.42606(6) 0.0336(3) Uani 1 1 d . . . . .
H39A H 0.6085 -0.3417 0.4274 0.040 Uiso 1 1 calc R U . . .
H39B H 0.4681 -0.3481 0.4620 0.040 Uiso 1 1 calc R U . . .
C40 C 0.51700(17) -0.49018(11) 0.42340(7) 0.0408(3) Uani 1 1 d . . . . .
H40A H 0.4224 -0.5188 0.4263 0.049 Uiso 1 1 calc R U . . .
H40B H 0.5773 -0.5170 0.4554 0.049 Uiso 1 1 calc R U . . .
H40C H 0.5547 -0.5122 0.3868 0.049 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.3864(16) . ?
C1 C2 1.4128(16) . ?
C1 C5 1.4141(16) . ?
C2 C9 1.3651(17) . ?
C2 C3 1.4288(16) . ?
C3 C12 1.3723(17) . ?
C3 C4 1.4035(17) . ?
C4 C15 1.3724(17) . ?
C4 C5 1.4278(17) . ?
C5 C18 1.3604(17) . ?
C6 C7 1.4700(17) . ?
C6 C20 1.4716(17) . ?
C7 C8 1.3981(17) . ?
C7 C29 1.5155(16) . ?
C8 C9 1.4384(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.4730(17) . ?
C10 C21 1.4004(18) . ?
C10 C11 1.4531(17) . ?
C11 C24 1.4037(18) . ?
C11 C12 1.4729(17) . ?
C12 C13 1.4338(17) . ?
C13 C14 1.3919(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.4376(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4724(17) . ?
C16 C25 1.4046(18) . ?
C16 C17 1.4526(17) . ?
C17 C28 1.4010(18) . ?
C17 C18 1.4768(17) . ?
C18 C19 1.4396(16) . ?
C19 C20 1.3951(17) . ?
C19 H19 0.9500 . ?
C20 C35 1.5191(16) . ?
C21 C22 1.3788(19) . ?
C21 H21 0.9500 . ?
C22 C23 1.3938(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3789(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3821(19) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.5360(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.5301(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.522(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5203(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.514(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.5249(17) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5281(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.5230(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.5263(17) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5231(19) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C6 C1 C2 124.50(11) . . ?
C6 C1 C5 124.25(11) . . ?
C2 C1 C5 107.45(10) . . ?
C9 C2 C1 123.44(11) . . ?
C9 C2 C3 123.50(11) . . ?
C1 C2 C3 108.36(10) . . ?
C12 C3 C4 123.55(11) . . ?
C12 C3 C2 123.91(11) . . ?
C4 C3 C2 107.94(10) . . ?
C15 C4 C3 123.59(11) . . ?
C15 C4 C5 124.27(12) . . ?
C3 C4 C5 107.75(10) . . ?
C18 C5 C1 123.24(11) . . ?
C18 C5 C4 123.76(11) . . ?
C1 C5 C4 108.49(11) . . ?
C1 C6 C7 112.88(11) . . ?
C1 C6 C20 113.35(10) . . ?
C7 C6 C20 132.88(11) . . ?
C8 C7 C6 120.34(11) . . ?
C8 C7 C29 116.18(11) . . ?
C6 C7 C29 123.48(11) . . ?
C7 C8 C9 124.21(11) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C2 C9 C8 113.27(11) . . ?
C2 C9 C10 115.28(11) . . ?
C8 C9 C10 130.92(11) . . ?
C21 C10 C11 118.14(11) . . ?
C21 C10 C9 121.23(11) . . ?
C11 C10 C9 120.58(11) . . ?
C24 C11 C10 117.96(12) . . ?
C24 C11 C12 121.59(12) . . ?
C10 C11 C12 120.40(11) . . ?
C3 C12 C13 113.78(11) . . ?
C3 C12 C11 114.87(11) . . ?
C13 C12 C11 130.62(11) . . ?
C14 C13 C12 122.28(12) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 122.07(11) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 H14 119.0 . . ?
C4 C15 C14 113.75(11) . . ?
C4 C15 C16 114.48(11) . . ?
C14 C15 C16 130.87(12) . . ?
C25 C16 C17 118.12(12) . . ?
C25 C16 C15 121.33(11) . . ?
C17 C16 C15 120.51(11) . . ?
C28 C17 C16 118.07(11) . . ?
C28 C17 C18 121.08(11) . . ?
C16 C17 C18 120.81(11) . . ?
C5 C18 C19 113.97(11) . . ?
C5 C18 C17 114.73(11) . . ?
C19 C18 C17 130.76(11) . . ?
C20 C19 C18 123.90(11) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.0 . . ?
C19 C20 C6 120.23(11) . . ?
C19 C20 C35 119.28(11) . . ?
C6 C20 C35 120.32(10) . . ?
C22 C21 C10 121.98(13) . . ?
C22 C21 H21 119.0 . . ?
C10 C21 H21 119.0 . . ?
C21 C22 C23 120.00(12) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 119.95(12) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C11 121.97(13) . . ?
C23 C24 H24 119.0 . . ?
C11 C24 H24 119.0 . . ?
C26 C25 C16 121.86(13) . . ?
C26 C25 H25 119.1 . . ?
C16 C25 H25 119.1 . . ?
C25 C26 C27 119.98(12) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.94(13) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C17 122.02(13) . . ?
C27 C28 H28 119.0 . . ?
C17 C28 H28 119.0 . . ?
C7 C29 C30 112.18(10) . . ?
C7 C29 H29A 109.2 . . ?
C30 C29 H29A 109.2 . . ?
C7 C29 H29B 109.2 . . ?
C30 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C31 C30 C29 113.09(12) . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C29 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 114.04(12) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C32 C31 113.39(12) . . ?
C33 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C33 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C32 113.88(13) . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C20 C35 C36 118.38(10) . . ?
C20 C35 H35A 107.7 . . ?
C36 C35 H35A 107.7 . . ?
C20 C35 H35B 107.7 . . ?
C36 C35 H35B 107.7 . . ?
H35A C35 H35B 107.1 . . ?
C35 C36 C37 111.24(10) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C38 C37 C36 113.57(10) . . ?
C38 C37 H37A 108.9 . . ?
C36 C37 H37A 108.9 . . ?
C38 C37 H37B 108.9 . . ?
C36 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 C39 113.91(11) . . ?
C37 C38 H38A 108.8 . . ?
C39 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
C39 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C40 C39 C38 112.75(12) . . ?
C40 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C40 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C6 C1 C2 C9 -2.19(19) . . . . ?
C5 C1 C2 C9 156.54(11) . . . . ?
C6 C1 C2 C3 -158.55(11) . . . . ?
C5 C1 C2 C3 0.18(13) . . . . ?
C9 C2 C3 C12 0.07(19) . . . . ?
C1 C2 C3 C12 156.42(12) . . . . ?
C9 C2 C3 C4 -156.50(12) . . . . ?
C1 C2 C3 C4 -0.15(13) . . . . ?
C12 C3 C4 C15 0.66(19) . . . . ?
C2 C3 C4 C15 157.33(11) . . . . ?
C12 C3 C4 C5 -156.61(11) . . . . ?
C2 C3 C4 C5 0.06(13) . . . . ?
C6 C1 C5 C18 1.76(19) . . . . ?
C2 C1 C5 C18 -157.04(12) . . . . ?
C6 C1 C5 C4 158.66(11) . . . . ?
C2 C1 C5 C4 -0.14(13) . . . . ?
C15 C4 C5 C18 -0.28(19) . . . . ?
C3 C4 C5 C18 156.79(12) . . . . ?
C15 C4 C5 C1 -157.03(11) . . . . ?
C3 C4 C5 C1 0.05(13) . . . . ?
C2 C1 C6 C7 -8.13(17) . . . . ?
C5 C1 C6 C7 -163.38(11) . . . . ?
C2 C1 C6 C20 162.48(11) . . . . ?
C5 C1 C6 C20 7.23(17) . . . . ?
C1 C6 C7 C8 9.96(16) . . . . ?
C20 C6 C7 C8 -158.25(13) . . . . ?
C1 C6 C7 C29 -169.79(11) . . . . ?
C20 C6 C7 C29 22.0(2) . . . . ?
C6 C7 C8 C9 -2.28(19) . . . . ?
C29 C7 C8 C9 177.49(11) . . . . ?
C1 C2 C9 C8 10.09(17) . . . . ?
C3 C2 C9 C8 162.94(11) . . . . ?
C1 C2 C9 C10 -162.45(11) . . . . ?
C3 C2 C9 C10 -9.61(17) . . . . ?
C7 C8 C9 C2 -7.84(18) . . . . ?
C7 C8 C9 C10 163.23(13) . . . . ?
C2 C9 C10 C21 -174.05(12) . . . . ?
C8 C9 C10 C21 15.0(2) . . . . ?
C2 C9 C10 C11 8.74(17) . . . . ?
C8 C9 C10 C11 -162.19(12) . . . . ?
C21 C10 C11 C24 1.03(17) . . . . ?
C9 C10 C11 C24 178.33(11) . . . . ?
C21 C10 C11 C12 -176.24(11) . . . . ?
C9 C10 C11 C12 1.06(17) . . . . ?
C4 C3 C12 C13 -8.29(17) . . . . ?
C2 C3 C12 C13 -161.29(11) . . . . ?
C4 C3 C12 C11 162.99(11) . . . . ?
C2 C3 C12 C11 9.98(17) . . . . ?
C24 C11 C12 C3 172.67(11) . . . . ?
C10 C11 C12 C3 -10.17(17) . . . . ?
C24 C11 C12 C13 -17.9(2) . . . . ?
C10 C11 C12 C13 159.30(12) . . . . ?
C3 C12 C13 C14 7.70(18) . . . . ?
C11 C12 C13 C14 -161.86(13) . . . . ?
C12 C13 C14 C15 0.3(2) . . . . ?
C3 C4 C15 C14 7.51(17) . . . . ?
C5 C4 C15 C14 161.07(11) . . . . ?
C3 C4 C15 C16 -162.82(11) . . . . ?
C5 C4 C15 C16 -9.26(17) . . . . ?
C13 C14 C15 C4 -7.86(18) . . . . ?
C13 C14 C15 C16 160.48(13) . . . . ?
C4 C15 C16 C25 -173.86(11) . . . . ?
C14 C15 C16 C25 17.9(2) . . . . ?
C4 C15 C16 C17 8.53(16) . . . . ?
C14 C15 C16 C17 -159.73(12) . . . . ?
C25 C16 C17 C28 1.07(17) . . . . ?
C15 C16 C17 C28 178.75(11) . . . . ?
C25 C16 C17 C18 -176.74(11) . . . . ?
C15 C16 C17 C18 0.93(17) . . . . ?
C1 C5 C18 C19 -8.99(17) . . . . ?
C4 C5 C18 C19 -162.40(11) . . . . ?
C1 C5 C18 C17 163.48(11) . . . . ?
C4 C5 C18 C17 10.07(17) . . . . ?
C28 C17 C18 C5 172.16(12) . . . . ?
C16 C17 C18 C5 -10.09(16) . . . . ?
C28 C17 C18 C19 -16.9(2) . . . . ?
C16 C17 C18 C19 160.81(12) . . . . ?
C5 C18 C19 C20 7.36(17) . . . . ?
C17 C18 C19 C20 -163.60(12) . . . . ?
C18 C19 C20 C6 1.47(18) . . . . ?
C18 C19 C20 C35 176.88(11) . . . . ?
C1 C6 C20 C19 -8.52(16) . . . . ?
C7 C6 C20 C19 159.65(13) . . . . ?
C1 C6 C20 C35 176.12(11) . . . . ?
C7 C6 C20 C35 -15.7(2) . . . . ?
C11 C10 C21 C22 -0.83(19) . . . . ?
C9 C10 C21 C22 -178.11(12) . . . . ?
C10 C21 C22 C23 0.1(2) . . . . ?
C21 C22 C23 C24 0.50(19) . . . . ?
C22 C23 C24 C11 -0.3(2) . . . . ?
C10 C11 C24 C23 -0.50(19) . . . . ?
C12 C11 C24 C23 176.73(12) . . . . ?
C17 C16 C25 C26 -1.20(19) . . . . ?
C15 C16 C25 C26 -178.86(12) . . . . ?
C16 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C28 0.5(2) . . . . ?
C26 C27 C28 C17 -0.6(2) . . . . ?
C16 C17 C28 C27 -0.20(19) . . . . ?
C18 C17 C28 C27 177.61(12) . . . . ?
C8 C7 C29 C30 -100.45(13) . . . . ?
C6 C7 C29 C30 79.31(15) . . . . ?
C7 C29 C30 C31 -174.30(12) . . . . ?
C29 C30 C31 C32 72.77(17) . . . . ?
C30 C31 C32 C33 178.58(13) . . . . ?
C31 C32 C33 C34 -177.85(14) . . . . ?
C19 C20 C35 C36 6.36(17) . . . . ?
C6 C20 C35 C36 -178.23(11) . . . . ?
C20 C35 C36 C37 179.09(11) . . . . ?
C35 C36 C37 C38 177.93(11) . . . . ?
C36 C37 C38 C39 172.42(11) . . . . ?
C37 C38 C39 C40 -171.97(12) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


