# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_201130YT
_database_code_depnum_ccdc_archive 'CCDC 2270012'
loop_
_audit_author_name
_audit_author_address
'Norihito Fukui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60, C36 H20 O2, 1.5(C7 H8)'
_chemical_formula_sum            'C106.50 H32 O2'
_chemical_formula_weight         1343.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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

_cell_length_a                   13.3342(2)
_cell_length_b                   19.0108(3)
_cell_length_c                   22.7010(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.7840(10)
_cell_angle_gamma                90
_cell_volume                     5751.77(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17749
_cell_measurement_theta_min      2.0750
_cell_measurement_theta_max      30.8220

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             2748
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.091
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.89605
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_reflns_number            41812
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.796
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11310
_reflns_number_gt                8621
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0595P)²+3.2757P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11310
_refine_ls_number_parameters     1523
_refine_ls_number_restraints     4032
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1289
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      0.876
_refine_ls_shift/su_max          0.007
_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
C1G C 0.4265(11) 0.0410(8) 1.1530(4) 0.037(2) Uani 0.623(3) 1 d . U P A 1
C2G C 0.4880(10) 0.0808(8) 1.1869(8) 0.042(3) Uani 0.623(3) 1 d . U P A 1
C3G C 0.4695(4) 0.0875(3) 1.2507(3) 0.0347(12) Uani 0.623(3) 1 d . U P A 1
C4G C 0.3892(4) 0.0544(3) 1.2758(2) 0.0423(11) Uani 0.623(3) 1 d . U P A 1
C5G C 0.3220(11) 0.0097(8) 1.2359(6) 0.047(3) Uani 0.623(3) 1 d . U P A 1
C6G C 0.3436(5) 0.0048(3) 1.1781(3) 0.0391(13) Uani 0.623(3) 1 d . U P A 1
C7G C 0.2579(3) 0.0062(2) 1.1349(2) 0.0377(10) Uani 0.623(3) 1 d . U P A 1
C8G C 0.2902(4) 0.0425(4) 1.0841(3) 0.0349(14) Uani 0.623(3) 1 d . U P A 1
C9G C 0.3954(3) 0.0643(2) 1.09418(19) 0.0332(9) Uani 0.623(3) 1 d . U P A 1
C10G C 0.4259(5) 0.1277(3) 1.0725(2) 0.0359(13) Uani 0.623(3) 1 d . U P A 1
C11G C 0.4943(11) 0.1696(8) 1.1093(4) 0.0303(18) Uani 0.623(3) 1 d . U P A 1
C12G C 0.5227(10) 0.1483(8) 1.1646(3) 0.0281(19) Uani 0.623(3) 1 d . U P A 1
C13G C 0.5269(13) 0.1954(12) 1.2137(5) 0.028(2) Uani 0.623(3) 1 d . U P A 1
C14G C 0.4949(6) 0.1590(4) 1.2659(3) 0.0317(15) Uani 0.623(3) 1 d . U P A 1
C15G C 0.4354(4) 0.1924(3) 1.3082(2) 0.0318(10) Uani 0.623(3) 1 d . U P A 1
C16G C 0.3488(5) 0.1580(3) 1.33370(18) 0.0387(11) Uani 0.623(3) 1 d . U P A 1
C17G C 0.3322(11) 0.0886(5) 1.3171(6) 0.043(2) Uani 0.623(3) 1 d . U P A 1
C18G C 0.2245(5) 0.0687(3) 1.3062(2) 0.0430(12) Uani 0.623(3) 1 d . U P A 1
C19G C 0.2211(3) 0.0206(2) 1.2576(2) 0.0435(10) Uani 0.623(3) 1 d . U P A 1
C20G C 0.1432(8) 0.0226(5) 1.2176(4) 0.0331(18) Uani 0.623(3) 1 d . U P A 1
C21G C 0.1612(6) 0.0143(4) 1.1544(3) 0.0340(17) Uani 0.623(3) 1 d . U P A 1
C22G C 0.0925(17) 0.0596(12) 1.1226(11) 0.027(3) Uani 0.623(3) 1 d . U P A 1
C23G C 0.1233(5) 0.0975(3) 1.0725(3) 0.0242(14) Uani 0.623(3) 1 d . U P A 1
C24G C 0.2245(4) 0.0872(4) 1.0533(2) 0.0267(12) Uani 0.623(3) 1 d . U P A 1
C25G C 0.2616(3) 0.1532(3) 1.03185(16) 0.0358(10) Uani 0.623(3) 1 d . U P A 1
C26G C 0.3594(6) 0.1751(6) 1.0411(5) 0.035(2) Uani 0.623(3) 1 d . U P A 1
C27G C 0.3816(10) 0.2458(7) 1.0563(5) 0.0249(17) Uani 0.623(3) 1 d . U P A 1
C28G C 0.4662(11) 0.2435(7) 1.1009(6) 0.031(2) Uani 0.623(3) 1 d . U P A 1
C29G C 0.470(2) 0.2917(12) 1.1477(12) 0.028(3) Uani 0.623(3) 1 d . U P A 1
C30G C 0.5009(16) 0.2650(13) 1.2051(10) 0.031(3) Uani 0.623(3) 1 d . U P A 1
C31G C 0.4413(19) 0.3015(15) 1.2487(9) 0.032(3) Uani 0.623(3) 1 d . U P A 1
C32G C 0.4077(6) 0.2660(4) 1.2989(4) 0.0311(15) Uani 0.623(3) 1 d . U P A 1
C33G C 0.3070(4) 0.2773(3) 1.3186(2) 0.0333(11) Uani 0.623(3) 1 d . U P A 1
C34G C 0.2684(4) 0.2102(4) 1.34028(17) 0.0420(11) Uani 0.623(3) 1 d . U P A 1
C35G C 0.1696(7) 0.1894(6) 1.3308(5) 0.039(2) Uani 0.623(3) 1 d . U P A 1
C36G C 0.1489(14) 0.1204(11) 1.3132(10) 0.039(3) Uani 0.623(3) 1 d . U P A 1
C37G C 0.0640(10) 0.1199(7) 1.2693(7) 0.036(3) Uani 0.623(3) 1 d . U P A 1
C38G C 0.061(2) 0.0711(10) 1.2224(15) 0.026(3) Uani 0.623(3) 1 d . U P A 1
C39G C 0.0286(16) 0.0996(10) 1.1665(9) 0.028(3) Uani 0.623(3) 1 d . U P A 1
C40G C 0.0017(15) 0.1654(12) 1.1561(8) 0.022(2) Uani 0.623(3) 1 d . U P A 1
C41G C 0.0368(5) 0.2053(3) 1.1047(3) 0.0275(14) Uani 0.623(3) 1 d . U P A 1
C42G C 0.0961(3) 0.1706(3) 1.06300(17) 0.0279(8) Uani 0.623(3) 1 d . U P A 1
C43G C 0.1823(4) 0.2056(4) 1.03740(19) 0.0327(11) Uani 0.623(3) 1 d . U P A 1
C44G C 0.2001(6) 0.2738(4) 1.0540(4) 0.0354(18) Uani 0.623(3) 1 d . U P A 1
C45G C 0.3066(4) 0.2947(3) 1.0647(2) 0.0381(12) Uani 0.623(3) 1 d . U P A 1
C46G C 0.3095(3) 0.3431(2) 1.1129(2) 0.0418(10) Uani 0.623(3) 1 d . U P A 1
C47G C 0.3883(11) 0.3424(7) 1.1535(5) 0.034(2) Uani 0.623(3) 1 d . U P A 1
C48G C 0.3697(5) 0.3489(3) 1.2172(3) 0.0362(13) Uani 0.623(3) 1 d . U P A 1
C49G C 0.2735(3) 0.3574(2) 1.2358(2) 0.0425(10) Uani 0.623(3) 1 d . U P A 1
C50G C 0.2402(5) 0.3218(5) 1.2869(4) 0.0385(19) Uani 0.623(3) 1 d . U P A 1
C51G C 0.1350(3) 0.3002(2) 1.27681(19) 0.0355(9) Uani 0.623(3) 1 d . U P A 1
C52G C 0.1049(6) 0.2363(4) 1.2978(3) 0.0404(15) Uani 0.623(3) 1 d . U P A 1
C53G C 0.0359(14) 0.1926(11) 1.2610(6) 0.030(2) Uani 0.623(3) 1 d . U P A 1
C54G C 0.0043(9) 0.2144(7) 1.2052(5) 0.024(2) Uani 0.623(3) 1 d . U P A 1
C55G C 0.0419(9) 0.2837(7) 1.1849(7) 0.032(3) Uani 0.623(3) 1 d . U P A 1
C56G C 0.0609(4) 0.2765(3) 1.1214(3) 0.0323(13) Uani 0.623(3) 1 d . U P A 1
C57G C 0.1415(4) 0.3089(2) 1.09552(19) 0.0357(9) Uani 0.623(3) 1 d . U P A 1
C58G C 0.2090(8) 0.3524(7) 1.1347(6) 0.050(3) Uani 0.623(3) 1 d . U P A 1
C59G C 0.1894(5) 0.3600(3) 1.1926(3) 0.0377(16) Uani 0.623(3) 1 d . U P A 1
C60G C 0.1040(8) 0.3234(5) 1.2176(3) 0.0392(19) Uani 0.623(3) 1 d . U P A 1
O1 O 0.37821(9) 0.17871(6) 0.78791(6) 0.0226(3) Uani 1 1 d . U . . .
O2 O 0.30388(9) 0.29758(8) 0.92016(6) 0.0289(3) Uani 1 1 d . U . . .
C61 C 0.26540(13) 0.24905(10) 0.66162(8) 0.0205(4) Uani 1 1 d . U . . .
C62 C 0.27076(12) 0.29799(9) 0.71302(8) 0.0196(4) Uani 1 1 d . U . . .
C63 C 0.22393(13) 0.15438(9) 0.72947(8) 0.0207(4) Uani 1 1 d . U . . .
C64 C 0.23090(13) 0.17846(10) 0.67175(8) 0.0214(4) Uani 1 1 d . U . . .
C65 C 0.27167(13) 0.19331(10) 0.78027(8) 0.0203(4) Uani 1 1 d . U . . .
C66 C 0.21762(15) -0.11372(10) 1.02308(8) 0.0261(4) Uani 1 1 d . U . . .
H66 H 0.201448 -0.145316 1.052586 0.031 Uiso 1 1 calc R U . . .
C67 C 0.20709(13) 0.16724(10) 0.82918(8) 0.0221(4) Uani 1 1 d . U . . .
C68 C 0.26298(12) 0.27173(9) 0.77067(8) 0.0196(4) Uani 1 1 d . U . . .
C69 C 0.18679(14) 0.13615(10) 0.62648(8) 0.0250(4) Uani 1 1 d . U . . .
C70 C 0.27009(13) 0.26972(10) 0.60330(8) 0.0247(4) Uani 1 1 d . U . . .
H70 H 0.293636 0.314419 0.594469 0.030 Uiso 1 1 calc R U . . .
C71 C 0.15919(13) 0.10119(9) 0.74626(8) 0.0221(4) Uani 1 1 d . U . . .
C72 C 0.26484(13) 0.37156(10) 0.70682(8) 0.0217(4) Uani 1 1 d . U . . .
H72 H 0.276935 0.391741 0.670405 0.026 Uiso 1 1 calc R U . . .
C73 C 0.22207(13) 0.38815(10) 0.80993(8) 0.0226(4) Uani 1 1 d . U . . .
C74 C 0.31794(15) -0.10102(10) 1.01156(8) 0.0279(4) Uani 1 1 d . U . . .
C75 C 0.14142(14) -0.07991(10) 0.99116(8) 0.0268(4) Uani 1 1 d . U . . .
H75 H 0.074789 -0.089201 0.999295 0.032 Uiso 1 1 calc R U . . .
C76 C 0.18457(13) 0.20948(10) 0.87512(8) 0.0244(4) Uani 1 1 d . U . . .
C77 C 0.14316(13) 0.11181(10) 0.81075(8) 0.0244(4) Uani 1 1 d . U . . .
C78 C 0.16662(13) 0.42926(10) 0.85516(8) 0.0250(4) Uani 1 1 d . U . . .
C79 C 0.24135(13) 0.41474(10) 0.75382(8) 0.0235(4) Uani 1 1 d . U . . .
H79 H 0.238302 0.463096 0.747818 0.028 Uiso 1 1 calc R U . . .
C80 C 0.16387(16) -0.03260(10) 0.94743(8) 0.0287(4) Uani 1 1 d . U . . .
H80 H 0.112625 -0.009879 0.926219 0.034 Uiso 1 1 calc R U . . .
C81 C 0.23963(13) 0.31554(10) 0.81812(8) 0.0219(4) Uani 1 1 d . U . . .
C82 C 0.06189(14) 0.09638(11) 0.84536(9) 0.0271(4) Uani 1 1 d . U . . .
H82 H 0.023295 0.056609 0.837210 0.033 Uiso 1 1 calc R U . . .
C83 C 0.23980(15) 0.22416(11) 0.55701(8) 0.0288(4) Uani 1 1 d . U . . .
H83 H 0.249428 0.237908 0.518278 0.035 Uiso 1 1 calc R U . . .
C84 C 0.12931(14) 0.07648(10) 0.64277(9) 0.0274(4) Uani 1 1 d . U . . .
H84 H 0.102827 0.047220 0.613367 0.033 Uiso 1 1 calc R U . . .
C85 C 0.19660(15) 0.16026(11) 0.56761(9) 0.0291(4) Uani 1 1 d . U . . .
H85 H 0.173610 0.132540 0.536248 0.035 Uiso 1 1 calc R U . . .
C86 C 0.33924(16) -0.05295(11) 0.96708(9) 0.0335(5) Uani 1 1 d . U . . .
H86 H 0.405686 -0.043463 0.958634 0.040 Uiso 1 1 calc R U . . .
C87 C 0.11408(14) 0.38991(11) 0.89872(8) 0.0272(4) Uani 1 1 d . U . . .
C88 C 0.14389(14) 0.49978(11) 0.85061(9) 0.0308(5) Uani 1 1 d . U . . .
H88 H 0.177283 0.527599 0.823812 0.037 Uiso 1 1 calc R U . . .
C89 C -0.01743(15) 0.29849(12) 0.95848(8) 0.0301(5) Uani 1 1 d . U . . .
H89 H -0.062554 0.268586 0.976344 0.036 Uiso 1 1 calc R U . . .
C90 C 0.26291(17) -0.01918(11) 0.93536(9) 0.0330(5) Uani 1 1 d . U . . .
H90 H 0.278438 0.012604 0.905859 0.040 Uiso 1 1 calc R U . . .
C91 C 0.09409(14) 0.19997(11) 0.90569(8) 0.0264(4) Uani 1 1 d . U . . .
C92 C 0.39728(14) 0.26723(12) 0.90548(9) 0.0308(5) Uani 1 1 d . U . . .
H92 H 0.447028 0.278611 0.935450 0.046 Uiso 1 1 calc R U . . .
H92A H 0.390226 0.217070 0.902777 0.046 Uiso 1 1 calc R U . . .
H92B H 0.417667 0.285513 0.868292 0.046 Uiso 1 1 calc R U . . .
C93 C 0.03747(14) 0.14042(11) 0.89264(8) 0.0283(4) Uani 1 1 d . U . . .
H93 H -0.017218 0.129484 0.915380 0.034 Uiso 1 1 calc R U . . .
C94 C 0.03152(14) 0.41841(11) 0.92946(8) 0.0289(4) Uani 1 1 d . U . . .
C95 C 0.06590(14) 0.27103(11) 0.92849(8) 0.0273(4) Uani 1 1 d . U . . .
C96 C 0.22142(13) 0.28442(11) 0.87830(8) 0.0248(4) Uani 1 1 d . U . . .
C97 C 0.13217(14) 0.31824(11) 0.90516(8) 0.0264(4) Uani 1 1 d . U . . .
C98 C 0.11168(14) 0.06075(10) 0.70114(9) 0.0272(4) Uani 1 1 d . U . . .
H98 H 0.069051 0.023987 0.710562 0.033 Uiso 1 1 calc R U . . .
C99 C 0.40250(14) 0.10800(10) 0.80277(10) 0.0313(5) Uani 1 1 d . U . . .
H99 H 0.474029 0.103111 0.806938 0.047 Uiso 1 1 calc R U . . .
H99A H 0.372341 0.095878 0.839255 0.047 Uiso 1 1 calc R U . . .
H99B H 0.377548 0.077223 0.772152 0.047 Uiso 1 1 calc R U . . .
C100 C 0.01299(16) 0.49145(12) 0.92271(9) 0.0357(5) Uani 1 1 d . U . . .
H100 H -0.038246 0.512676 0.943161 0.043 Uiso 1 1 calc R U . . .
C101 C 0.07008(15) 0.53055(12) 0.88635(9) 0.0351(5) Uani 1 1 d . U . . .
H101 H 0.060463 0.578972 0.884852 0.042 Uiso 1 1 calc R U . . .
C102 C -0.03003(15) 0.37079(12) 0.96056(8) 0.0332(5) Uani 1 1 d . U . . .
H102 H -0.080833 0.388981 0.983230 0.040 Uiso 1 1 calc R U . . .
C103 C 0.40025(17) -0.13732(14) 1.04679(11) 0.0448(6) Uani 1 1 d . U . . .
H103 H 0.464239 -0.122510 1.033019 0.067 Uiso 1 1 calc R U . . .
H104 H 0.395298 -0.125285 1.087662 0.067 Uiso 1 1 calc R U . . .
H105 H 0.393707 -0.187319 1.042145 0.067 Uiso 1 1 calc R U . . .
C104 C 0.4315(2) 0.44846(13) 0.98178(12) 0.0515(6) Uani 1 1 d . U . . .
H106 H 0.386186 0.413887 0.969397 0.062 Uiso 1 1 calc R U . . .
C105 C 0.4725(2) 0.55009(13) 1.03991(12) 0.0534(7) Uani 1 1 d . U . . .
H107 H 0.453732 0.583983 1.066967 0.064 Uiso 1 1 calc R U . . .
C106 C 0.4037(2) 0.49876(13) 1.02187(13) 0.0529(7) Uani 1 1 d . U . . .
H108 H 0.339532 0.498410 1.036750 0.064 Uiso 0.5 1 calc R U P B 1
C107 C 0.2928(4) 0.4999(3) 1.0392(3) 0.0580(15) Uani 0.5 1 d . U P C 2
H109 H 0.282741 0.536971 1.067127 0.087 Uiso 0.5 1 calc R U P C 2
H110 H 0.250850 0.507981 1.004665 0.087 Uiso 0.5 1 calc R U P C 2
H111 H 0.275644 0.455628 1.056450 0.087 Uiso 0.5 1 calc R U P C 2
C1 C 0.2886(6) 0.0462(4) 1.2953(3) 0.0404(17) Uani 0.377(3) 1 d . U P A 2
C2 C 0.1839(6) 0.0534(4) 1.2907(3) 0.0290(17) Uani 0.377(3) 1 d . U P A 2
C3 C 0.1307(15) 0.0304(11) 1.2367(6) 0.034(3) Uani 0.377(3) 1 d . U P A 2
C4 C 0.1912(5) 0.0020(3) 1.1924(4) 0.0227(13) Uani 0.377(3) 1 d . U P A 2
C5 C 0.3010(7) -0.0033(4) 1.1973(6) 0.038(2) Uani 0.377(3) 1 d . U P A 2
C6 C 0.3415(17) 0.0196(13) 1.2507(10) 0.041(4) Uani 0.377(3) 1 d . U P A 2
C7 C 0.4416(8) 0.0603(5) 1.2472(6) 0.050(3) Uani 0.377(3) 1 d . U P A 2
C8 C 0.4352(6) 0.1130(4) 1.2937(4) 0.059(2) Uani 0.377(3) 1 d . U P A 2
C9 C 0.3401(19) 0.1121(10) 1.3244(10) 0.049(4) Uani 0.377(3) 1 d . U P A 2
C10 C 0.2832(9) 0.1642(6) 1.3430(3) 0.050(2) Uani 0.377(3) 1 d . U P A 2
C11 C 0.1879(18) 0.1701(12) 1.3326(11) 0.062(5) Uani 0.377(3) 1 d . U P A 2
C12 C 0.131(2) 0.1109(17) 1.3090(17) 0.034(4) Uani 0.377(3) 1 d . U P A 2
C13 C 0.0470(17) 0.1319(11) 1.2665(10) 0.032(4) Uani 0.377(3) 1 d . U P A 2
C14 C 0.051(3) 0.0817(18) 1.222(2) 0.030(4) Uani 0.377(3) 1 d . U P A 2
C15 C 0.032(2) 0.0915(14) 1.1595(14) 0.016(3) Uani 0.377(3) 1 d . U P A 2
C16 C 0.088(3) 0.069(2) 1.1149(17) 0.021(4) Uani 0.377(3) 1 d . U P A 2
C17 C 0.1674(9) 0.0199(7) 1.1309(4) 0.021(2) Uani 0.377(3) 1 d . U P A 2
C18 C 0.2573(7) 0.0274(5) 1.0993(4) 0.0273(19) Uani 0.377(3) 1 d . U P A 2
C19 C 0.3426(5) 0.0129(3) 1.1390(4) 0.0362(16) Uani 0.377(3) 1 d . U P A 2
C20 C 0.429(2) 0.0489(13) 1.1352(9) 0.050(4) Uani 0.377(3) 1 d . U P A 2
C21 C 0.4785(17) 0.0706(14) 1.1923(12) 0.042(4) Uani 0.377(3) 1 d . U P A 2
C22 C 0.5242(17) 0.1436(15) 1.1835(7) 0.037(3) Uani 0.377(3) 1 d . U P A 2
C23 C 0.520(2) 0.1948(18) 1.2293(8) 0.032(4) Uani 0.377(3) 1 d . U P A 2
C24 C 0.4765(10) 0.1775(7) 1.2832(7) 0.047(3) Uani 0.377(3) 1 d . U P A 2
C25 C 0.4246(10) 0.2397(7) 1.3033(6) 0.038(3) Uani 0.377(3) 1 d . U P A 2
C26 C 0.3303(8) 0.2375(6) 1.3315(3) 0.049(2) Uani 0.377(3) 1 d . U P A 2
C27 C 0.2532(9) 0.2828(6) 1.3165(4) 0.048(2) Uani 0.377(3) 1 d . U P A 2
C28 C 0.1578(8) 0.2436(5) 1.3192(4) 0.048(2) Uani 0.377(3) 1 d . U P A 2
C29 C 0.0821(8) 0.2566(6) 1.2791(5) 0.045(3) Uani 0.377(3) 1 d . U P A 2
C30 C 0.026(3) 0.198(2) 1.2477(11) 0.041(5) Uani 0.377(3) 1 d . U P A 2
C31 C 0.0103(18) 0.2199(15) 1.1903(9) 0.040(4) Uani 0.377(3) 1 d . U P A 2
C32 C 0.011(3) 0.171(2) 1.1463(14) 0.031(5) Uani 0.377(3) 1 d . U P A 2
C33 C 0.0501(9) 0.1824(6) 1.0911(5) 0.032(2) Uani 0.377(3) 1 d . U P A 2
C34 C 0.1001(9) 0.1205(7) 1.0716(6) 0.033(3) Uani 0.377(3) 1 d . U P A 2
C35 C 0.1912(7) 0.1243(5) 1.0434(3) 0.0405(18) Uani 0.377(3) 1 d . U P A 2
C36 C 0.2696(9) 0.0778(6) 1.0573(5) 0.038(2) Uani 0.377(3) 1 d . U P A 2
C37 C 0.3649(7) 0.1184(4) 1.0552(3) 0.0428(17) Uani 0.377(3) 1 d . U P A 2
C38 C 0.4403(8) 0.1046(5) 1.0953(5) 0.043(2) Uani 0.377(3) 1 d . U P A 2
C39 C 0.500(2) 0.1659(16) 1.1264(9) 0.049(5) Uani 0.377(3) 1 d . U P A 2
C40 C 0.4787(19) 0.2281(11) 1.1099(10) 0.039(4) Uani 0.377(3) 1 d . U P A 2
C41 C 0.473(4) 0.281(2) 1.154(2) 0.035(5) Uani 0.377(3) 1 d . U P A 2
C42 C 0.494(3) 0.2691(19) 1.2141(15) 0.027(4) Uani 0.377(3) 1 d . U P A 2
C43 C 0.433(3) 0.296(2) 1.2594(15) 0.031(4) Uani 0.377(3) 1 d . U P A 2
C44 C 0.3586(7) 0.3413(5) 1.2445(4) 0.030(2) Uani 0.377(3) 1 d . U P A 2
C45 C 0.2693(10) 0.3345(8) 1.2749(7) 0.039(3) Uani 0.377(3) 1 d . U P A 2
C46 C 0.1836(5) 0.3488(3) 1.2332(4) 0.0358(16) Uani 0.377(3) 1 d . U P A 2
C47 C 0.0977(15) 0.3116(9) 1.2370(7) 0.047(3) Uani 0.377(3) 1 d . U P A 2
C48 C 0.0488(16) 0.2884(15) 1.1781(12) 0.041(4) Uani 0.377(3) 1 d . U P A 2
C49 C 0.0867(8) 0.3007(6) 1.1250(7) 0.043(3) Uani 0.377(3) 1 d . U P A 2
C50 C 0.0887(5) 0.2475(4) 1.0808(3) 0.0436(17) Uani 0.377(3) 1 d . U P A 2
C51 C 0.1813(12) 0.2492(8) 1.0500(8) 0.038(3) Uani 0.377(3) 1 d . U P A 2
C52 C 0.2382(9) 0.1958(6) 1.0337(3) 0.0406(19) Uani 0.377(3) 1 d . U P A 2
C53 C 0.3350(14) 0.1894(12) 1.0402(9) 0.056(4) Uani 0.377(3) 1 d . U P A 2
C54 C 0.3960(18) 0.2448(14) 1.0694(8) 0.041(4) Uani 0.377(3) 1 d . U P A 2
C55 C 0.3417(6) 0.3081(4) 1.0840(3) 0.0266(16) Uani 0.377(3) 1 d . U P A 2
C56 C 0.392(2) 0.3300(12) 1.1386(9) 0.035(4) Uani 0.377(3) 1 d . U P A 2
C57 C 0.3346(5) 0.3601(3) 1.1828(4) 0.0249(13) Uani 0.377(3) 1 d . U P A 2
C58 C 0.2248(8) 0.3633(5) 1.1753(6) 0.032(2) Uani 0.377(3) 1 d . U P A 2
C59 C 0.1812(11) 0.3433(11) 1.1229(8) 0.036(3) Uani 0.377(3) 1 d . U P A 2
C60 C 0.2369(6) 0.3137(4) 1.0782(3) 0.0327(14) Uani 0.377(3) 1 d . U 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
C1G C2G 1.34(2) . ?
C1G C6G 1.436(16) . ?
C1G C9G 1.454(10) . ?
C2G C12G 1.460(18) . ?
C2G C3G 1.482(19) . ?
C3G C4G 1.380(7) . ?
C3G C14G 1.442(9) . ?
C4G C17G 1.385(15) . ?
C4G C5G 1.515(11) . ?
C5G C6G 1.354(15) . ?
C5G C19G 1.461(16) . ?
C6G C7G 1.483(8) . ?
C7G C21G 1.385(9) . ?
C7G C8G 1.423(8) . ?
C8G C24G 1.393(9) . ?
C8G C9G 1.472(7) . ?
C9G C10G 1.369(8) . ?
C10G C26G 1.438(11) . ?
C10G C11G 1.454(15) . ?
C11G C12G 1.362(11) . ?
C11G C28G 1.465(17) . ?
C12G C13G 1.431(18) . ?
C13G C30G 1.38(3) . ?
C13G C14G 1.447(15) . ?
C14G C15G 1.414(7) . ?
C15G C32G 1.460(7) . ?
C15G C16G 1.462(7) . ?
C16G C17G 1.389(9) . ?
C16G C34G 1.471(8) . ?
C17G C18G 1.499(15) . ?
C18G C36G 1.42(2) . ?
C18G C19G 1.432(7) . ?
C19G C20G 1.358(12) . ?
C20G C38G 1.44(2) . ?
C20G C21G 1.471(9) . ?
C21G C22G 1.43(2) . ?
C22G C23G 1.42(2) . ?
C22G C39G 1.53(3) . ?
C23G C24G 1.444(8) . ?
C23G C42G 1.451(6) . ?
C24G C25G 1.441(8) . ?
C25G C26G 1.377(10) . ?
C25G C43G 1.460(7) . ?
C26G C27G 1.417(16) . ?
C27G C45G 1.383(13) . ?
C27G C28G 1.494(15) . ?
C28G C29G 1.40(3) . ?
C29G C30G 1.45(3) . ?
C29G C47G 1.46(3) . ?
C30G C31G 1.46(3) . ?
C31G C32G 1.410(19) . ?
C31G C48G 1.48(3) . ?
C32G C33G 1.444(9) . ?
C33G C50G 1.410(12) . ?
C33G C34G 1.467(8) . ?
C34G C35G 1.386(12) . ?
C35G C36G 1.39(2) . ?
C35G C52G 1.437(11) . ?
C36G C37G 1.48(2) . ?
C37G C38G 1.41(3) . ?
C37G C53G 1.44(2) . ?
C38G C39G 1.43(4) . ?
C39G C40G 1.32(3) . ?
C40G C54G 1.45(2) . ?
C40G C41G 1.480(18) . ?
C41G C42G 1.416(6) . ?
C41G C56G 1.440(8) . ?
C42G C43G 1.464(7) . ?
C43G C44G 1.369(9) . ?
C44G C57G 1.412(11) . ?
C44G C45G 1.487(9) . ?
C45G C46G 1.430(7) . ?
C46G C47G 1.377(16) . ?
C46G C58G 1.454(13) . ?
C47G C48G 1.481(13) . ?
C48G C49G 1.372(7) . ?
C49G C50G 1.425(9) . ?
C49G C59G 1.467(9) . ?
C50G C51G 1.473(8) . ?
C51G C52G 1.368(9) . ?
C51G C60G 1.463(8) . ?
C52G C53G 1.479(19) . ?
C53G C54G 1.386(15) . ?
C54G C55G 1.487(17) . ?
C55G C60G 1.329(17) . ?
C55G C56G 1.478(17) . ?
C56G C57G 1.385(7) . ?
C57G C58G 1.496(11) . ?
C58G C59G 1.356(15) . ?
C59G C60G 1.464(12) . ?
O1 C99 1.421(2) . ?
O1 C65 1.453(2) . ?
O2 C92 1.422(2) . ?
O2 C96 1.453(2) . ?
C61 C70 1.384(3) . ?
C61 C64 1.440(3) . ?
C61 C62 1.492(3) . ?
C62 C72 1.408(3) . ?
C62 C68 1.408(2) . ?
C63 C71 1.391(3) . ?
C63 C64 1.394(3) . ?
C63 C65 1.496(3) . ?
C64 C69 1.418(3) . ?
C65 C67 1.510(3) . ?
C65 C68 1.511(3) . ?
C66 C75 1.387(3) . ?
C66 C74 1.392(3) . ?
C67 C76 1.357(3) . ?
C67 C77 1.411(3) . ?
C68 C81 1.404(3) . ?
C69 C85 1.423(3) . ?
C69 C84 1.424(3) . ?
C70 C83 1.411(3) . ?
C71 C98 1.415(3) . ?
C71 C77 1.500(3) . ?
C72 C79 1.390(3) . ?
C73 C79 1.401(3) . ?
C73 C81 1.411(3) . ?
C73 C78 1.503(3) . ?
C74 C86 1.398(3) . ?
C74 C103 1.505(3) . ?
C75 C80 1.379(3) . ?
C76 C91 1.422(3) . ?
C76 C96 1.508(3) . ?
C77 C82 1.390(3) . ?
C78 C88 1.378(3) . ?
C78 C87 1.439(3) . ?
C80 C90 1.381(3) . ?
C81 C96 1.515(3) . ?
C82 C93 1.407(3) . ?
C83 C85 1.369(3) . ?
C84 C98 1.386(3) . ?
C86 C90 1.386(3) . ?
C87 C97 1.391(3) . ?
C87 C94 1.428(3) . ?
C88 C101 1.421(3) . ?
C89 C102 1.386(3) . ?
C89 C95 1.420(3) . ?
C91 C93 1.388(3) . ?
C91 C95 1.499(3) . ?
C94 C100 1.418(3) . ?
C94 C102 1.424(3) . ?
C95 C97 1.377(3) . ?
C96 C97 1.499(3) . ?
C100 C101 1.361(3) . ?
C104 C106 1.379(4) . ?
C104 C105 1.386(4) 3_667 ?
C105 C106 1.392(4) . ?
C106 C107 1.543(5) . ?
C1 C6 1.35(3) . ?
C1 C2 1.403(11) . ?
C1 C9 1.57(2) . ?
C2 C12 1.37(4) . ?
C2 C3 1.464(19) . ?
C3 C4 1.415(13) . ?
C3 C14 1.47(4) . ?
C4 C17 1.463(10) . ?
C4 C5 1.469(11) . ?
C5 C6 1.382(19) . ?
C5 C19 1.483(13) . ?
C6 C7 1.55(2) . ?
C7 C21 1.37(3) . ?
C7 C8 1.462(16) . ?
C8 C24 1.368(16) . ?
C8 C9 1.47(3) . ?
C9 C10 1.32(2) . ?
C10 C11 1.29(3) . ?
C10 C26 1.553(12) . ?
C11 C12 1.45(4) . ?
C11 C28 1.48(2) . ?
C12 C13 1.51(4) . ?
C13 C30 1.35(4) . ?
C13 C14 1.39(5) . ?
C14 C15 1.45(6) . ?
C15 C16 1.34(5) . ?
C15 C32 1.57(5) . ?
C16 C34 1.41(4) . ?
C16 C17 1.45(3) . ?
C17 C18 1.423(14) . ?
C18 C36 1.364(17) . ?
C18 C19 1.456(13) . ?
C19 C20 1.34(3) . ?
C20 C38 1.40(2) . ?
C20 C21 1.50(3) . ?
C21 C22 1.53(3) . ?
C22 C39 1.39(2) . ?
C22 C23 1.43(3) . ?
C23 C24 1.41(2) . ?
C23 C42 1.49(4) . ?
C24 C25 1.452(18) . ?
C25 C26 1.431(18) . ?
C25 C43 1.47(4) . ?
C26 C27 1.376(15) . ?
C27 C45 1.385(19) . ?
C27 C28 1.477(14) . ?
C28 C29 1.360(14) . ?
C29 C47 1.435(18) . ?
C29 C30 1.52(4) . ?
C30 C31 1.38(3) . ?
C31 C32 1.36(4) . ?
C31 C48 1.43(3) . ?
C32 C33 1.39(3) . ?
C33 C50 1.363(14) . ?
C33 C34 1.429(14) . ?
C34 C35 1.393(15) . ?
C35 C36 1.398(12) . ?
C35 C52 1.514(12) . ?
C36 C37 1.489(14) . ?
C37 C38 1.360(14) . ?
C37 C53 1.44(2) . ?
C38 C39 1.56(3) . ?
C39 C40 1.27(3) . ?
C40 C41 1.42(5) . ?
C40 C54 1.45(3) . ?
C41 C42 1.41(6) . ?
C41 C56 1.45(5) . ?
C42 C43 1.42(5) . ?
C43 C44 1.35(5) . ?
C44 C45 1.399(15) . ?
C44 C57 1.472(9) . ?
C45 C46 1.487(19) . ?
C46 C47 1.35(2) . ?
C46 C58 1.466(12) . ?
C47 C48 1.53(3) . ?
C48 C49 1.34(3) . ?
C49 C50 1.425(15) . ?
C49 C59 1.501(18) . ?
C50 C51 1.437(18) . ?
C51 C52 1.327(19) . ?
C51 C60 1.560(14) . ?
C52 C53 1.30(2) . ?
C53 C54 1.48(3) . ?
C54 C55 1.45(3) . ?
C55 C60 1.404(10) . ?
C55 C56 1.45(2) . ?
C56 C57 1.41(2) . ?
C57 C58 1.471(12) . ?
C58 C59 1.361(19) . ?
C59 C60 1.40(2) . ?

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
C2G C1G C6G 120.4(10) . . ?
C2G C1G C9G 120.5(13) . . ?
C6G C1G C9G 108.1(10) . . ?
C1G C2G C12G 119.4(14) . . ?
C1G C2G C3G 119.5(11) . . ?
C12G C2G C3G 109.2(11) . . ?
C4G C3G C14G 120.7(5) . . ?
C4G C3G C2G 121.3(6) . . ?
C14G C3G C2G 105.7(7) . . ?
C17G C4G C3G 121.0(6) . . ?
C17G C4G C5G 110.0(9) . . ?
C3G C4G C5G 117.4(7) . . ?
C6G C5G C19G 124.1(10) . . ?
C6G C5G C4G 118.6(11) . . ?
C19G C5G C4G 104.6(9) . . ?
C5G C6G C1G 122.7(9) . . ?
C5G C6G C7G 117.2(8) . . ?
C1G C6G C7G 108.3(6) . . ?
C21G C7G C8G 120.9(5) . . ?
C21G C7G C6G 119.8(5) . . ?
C8G C7G C6G 107.3(4) . . ?
C24G C8G C7G 120.1(5) . . ?
C24G C8G C9G 119.2(6) . . ?
C7G C8G C9G 108.8(5) . . ?
C10G C9G C1G 121.2(8) . . ?
C10G C9G C8G 118.9(5) . . ?
C1G C9G C8G 107.5(8) . . ?
C9G C10G C26G 122.9(7) . . ?
C9G C10G C11G 117.7(6) . . ?
C26G C10G C11G 107.9(8) . . ?
C12G C11G C10G 121.1(12) . . ?
C12G C11G C28G 117.9(11) . . ?
C10G C11G C28G 107.3(10) . . ?
C11G C12G C13G 122.3(13) . . ?
C11G C12G C2G 120.0(13) . . ?
C13G C12G C2G 106.5(11) . . ?
C30G C13G C12G 119.1(14) . . ?
C30G C13G C14G 119.7(13) . . ?
C12G C13G C14G 109.5(14) . . ?
C15G C14G C3G 117.0(7) . . ?
C15G C14G C13G 121.8(9) . . ?
C3G C14G C13G 109.1(9) . . ?
C14G C15G C32G 118.5(6) . . ?
C14G C15G C16G 122.4(6) . . ?
C32G C15G C16G 106.6(6) . . ?
C17G C16G C15G 116.0(9) . . ?
C17G C16G C34G 123.9(8) . . ?
C15G C16G C34G 109.0(5) . . ?
C4G C17G C16G 122.9(11) . . ?
C4G C17G C18G 108.2(7) . . ?
C16G C17G C18G 115.3(10) . . ?
C36G C18G C19G 121.5(9) . . ?
C36G C18G C17G 119.1(9) . . ?
C19G C18G C17G 107.2(7) . . ?
C20G C19G C18G 120.1(6) . . ?
C20G C19G C5G 118.2(7) . . ?
C18G C19G C5G 110.0(6) . . ?
C19G C20G C38G 122.5(14) . . ?
C19G C20G C21G 120.3(8) . . ?
C38G C20G C21G 106.8(16) . . ?
C7G C21G C22G 119.5(11) . . ?
C7G C21G C20G 120.3(8) . . ?
C22G C21G C20G 107.7(12) . . ?
C23G C22G C21G 120.8(17) . . ?
C23G C22G C39G 116.8(17) . . ?
C21G C22G C39G 109.3(16) . . ?
C22G C23G C24G 118.0(10) . . ?
C22G C23G C42G 121.8(11) . . ?
C24G C23G C42G 108.5(6) . . ?
C8G C24G C25G 118.9(5) . . ?
C8G C24G C23G 120.7(5) . . ?
C25G C24G C23G 108.5(5) . . ?
C26G C25G C24G 123.1(6) . . ?
C26G C25G C43G 117.8(6) . . ?
C24G C25G C43G 107.9(4) . . ?
C25G C26G C27G 120.8(9) . . ?
C25G C26G C10G 116.9(9) . . ?
C27G C26G C10G 110.6(8) . . ?
C45G C27G C26G 121.7(10) . . ?
C45G C27G C28G 117.4(9) . . ?
C26G C27G C28G 106.6(10) . . ?
C29G C28G C11G 121.7(12) . . ?
C29G C28G C27G 120.3(14) . . ?
C11G C28G C27G 107.5(11) . . ?
C28G C29G C30G 117.1(18) . . ?
C28G C29G C47G 119(2) . . ?
C30G C29G C47G 110(2) . . ?
C13G C30G C29G 121.9(19) . . ?
C13G C30G C31G 119.8(18) . . ?
C29G C30G C31G 107(2) . . ?
C32G C31G C30G 121(2) . . ?
C32G C31G C48G 117.7(17) . . ?
C30G C31G C48G 108.5(15) . . ?
C31G C32G C33G 120.0(12) . . ?
C31G C32G C15G 119.4(14) . . ?
C33G C32G C15G 109.4(7) . . ?
C50G C33G C32G 120.7(6) . . ?
C50G C33G C34G 118.1(6) . . ?
C32G C33G C34G 108.3(6) . . ?
C35G C34G C33G 122.6(6) . . ?
C35G C34G C16G 119.0(6) . . ?
C33G C34G C16G 106.7(5) . . ?
C34G C35G C36G 119.4(11) . . ?
C34G C35G C52G 117.1(10) . . ?
C36G C35G C52G 108.9(12) . . ?
C35G C36G C18G 123.2(13) . . ?
C35G C36G C37G 109.8(17) . . ?
C18G C36G C37G 116.6(15) . . ?
C38G C37G C53G 121.9(14) . . ?
C38G C37G C36G 121.1(16) . . ?
C53G C37G C36G 105.7(14) . . ?
C37G C38G C39G 114.9(16) . . ?
C37G C38G C20G 118(2) . . ?
C39G C38G C20G 113(2) . . ?
C40G C39G C38G 126(2) . . ?
C40G C39G C22G 120.5(17) . . ?
C38G C39G C22G 103.3(19) . . ?
C39G C40G C54G 118.1(16) . . ?
C39G C40G C41G 122.4(17) . . ?
C54G C40G C41G 106.0(14) . . ?
C42G C41G C56G 119.3(6) . . ?
C42G C41G C40G 119.1(11) . . ?
C56G C41G C40G 110.4(10) . . ?
C41G C42G C23G 119.3(5) . . ?
C41G C42G C43G 121.1(5) . . ?
C23G C42G C43G 107.3(5) . . ?
C44G C43G C25G 123.3(6) . . ?
C44G C43G C42G 116.9(6) . . ?
C25G C43G C42G 107.8(4) . . ?
C43G C44G C57G 122.5(7) . . ?
C43G C44G C45G 117.1(7) . . ?
C57G C44G C45G 108.0(6) . . ?
C27G C45G C46G 122.4(6) . . ?
C27G C45G C44G 119.2(7) . . ?
C46G C45G C44G 107.5(5) . . ?
C47G C46G C45G 120.5(6) . . ?
C47G C46G C58G 117.8(8) . . ?
C45G C46G C58G 109.7(6) . . ?
C46G C47G C29G 120.1(13) . . ?
C46G C47G C48G 120.4(10) . . ?
C29G C47G C48G 107.0(15) . . ?
C49G C48G C47G 119.8(8) . . ?
C49G C48G C31G 121.3(9) . . ?
C47G C48G C31G 107.2(11) . . ?
C48G C49G C50G 120.7(6) . . ?
C48G C49G C59G 120.0(5) . . ?
C50G C49G C59G 108.0(5) . . ?
C33G C50G C49G 119.5(6) . . ?
C33G C50G C51G 119.6(7) . . ?
C49G C50G C51G 109.0(7) . . ?
C52G C51G C60G 120.6(6) . . ?
C52G C51G C50G 118.8(6) . . ?
C60G C51G C50G 107.4(6) . . ?
C51G C52G C35G 123.7(8) . . ?
C51G C52G C53G 119.1(8) . . ?
C35G C52G C53G 107.3(10) . . ?
C54G C53G C37G 118.5(14) . . ?
C54G C53G C52G 120.9(14) . . ?
C37G C53G C52G 108.1(11) . . ?
C53G C54G C40G 120.5(14) . . ?
C53G C54G C55G 116.9(13) . . ?
C40G C54G C55G 109.4(11) . . ?
C60G C55G C56G 118.3(10) . . ?
C60G C55G C54G 122.7(12) . . ?
C56G C55G C54G 106.9(10) . . ?
C57G C56G C41G 118.5(6) . . ?
C57G C56G C55G 122.1(6) . . ?
C41G C56G C55G 107.4(7) . . ?
C56G C57G C44G 121.8(5) . . ?
C56G C57G C58G 117.0(6) . . ?
C44G C57G C58G 108.9(7) . . ?
C59G C58G C46G 123.4(9) . . ?
C59G C58G C57G 120.4(9) . . ?
C46G C58G C57G 105.9(10) . . ?
C58G C59G C60G 120.0(8) . . ?
C58G C59G C49G 118.6(7) . . ?
C60G C59G C49G 108.3(6) . . ?
C55G C60G C51G 119.6(10) . . ?
C55G C60G C59G 122.2(9) . . ?
C51G C60G C59G 107.3(7) . . ?
C99 O1 C65 115.08(14) . . ?
C92 O2 C96 115.31(14) . . ?
C70 C61 C64 116.21(17) . . ?
C70 C61 C62 124.64(17) . . ?
C64 C61 C62 117.65(15) . . ?
C72 C62 C68 116.09(16) . . ?
C72 C62 C61 122.69(16) . . ?
C68 C62 C61 120.18(16) . . ?
C71 C63 C64 123.82(17) . . ?
C71 C63 C65 113.67(16) . . ?
C64 C63 C65 121.54(16) . . ?
C63 C64 C69 117.18(17) . . ?
C63 C64 C61 119.17(17) . . ?
C69 C64 C61 122.70(17) . . ?
O1 C65 C63 112.87(14) . . ?
O1 C65 C67 115.32(14) . . ?
C63 C65 C67 99.54(14) . . ?
O1 C65 C68 106.03(14) . . ?
C63 C65 C68 110.38(14) . . ?
C67 C65 C68 112.77(15) . . ?
C75 C66 C74 120.92(18) . . ?
C76 C67 C77 121.58(17) . . ?
C76 C67 C65 121.05(17) . . ?
C77 C67 C65 112.36(16) . . ?
C81 C68 C62 121.83(17) . . ?
C81 C68 C65 119.51(16) . . ?
C62 C68 C65 118.46(16) . . ?
C64 C69 C85 116.73(18) . . ?
C64 C69 C84 118.55(17) . . ?
C85 C69 C84 124.50(18) . . ?
C61 C70 C83 121.17(18) . . ?
C63 C71 C98 117.69(17) . . ?
C63 C71 C77 106.15(16) . . ?
C98 C71 C77 134.89(17) . . ?
C79 C72 C62 121.57(17) . . ?
C79 C73 C81 115.98(17) . . ?
C79 C73 C78 122.77(17) . . ?
C81 C73 C78 120.11(17) . . ?
C66 C74 C86 117.86(18) . . ?
C66 C74 C103 120.64(19) . . ?
C86 C74 C103 121.49(19) . . ?
C80 C75 C66 120.41(18) . . ?
C67 C76 C91 120.74(18) . . ?
C67 C76 C96 121.07(17) . . ?
C91 C76 C96 112.14(17) . . ?
C82 C77 C67 117.69(18) . . ?
C82 C77 C71 131.37(17) . . ?
C67 C77 C71 106.67(15) . . ?
C88 C78 C87 116.54(18) . . ?
C88 C78 C73 124.51(18) . . ?
C87 C78 C73 117.35(17) . . ?
C72 C79 C73 122.46(17) . . ?
C75 C80 C90 119.59(19) . . ?
C68 C81 C73 121.26(17) . . ?
C68 C81 C96 120.37(16) . . ?
C73 C81 C96 118.03(16) . . ?
C77 C82 C93 120.58(18) . . ?
C85 C83 C70 121.74(18) . . ?
C98 C84 C69 121.92(18) . . ?
C83 C85 C69 120.16(18) . . ?
C90 C86 C74 121.05(19) . . ?
C97 C87 C94 117.01(19) . . ?
C97 C87 C78 119.67(17) . . ?
C94 C87 C78 122.51(19) . . ?
C78 C88 C101 120.8(2) . . ?
C102 C89 C95 118.58(19) . . ?
C80 C90 C86 120.17(19) . . ?
C93 C91 C76 117.63(18) . . ?
C93 C91 C95 131.95(17) . . ?
C76 C91 C95 106.24(17) . . ?
C91 C93 C82 120.72(17) . . ?
C100 C94 C102 125.10(19) . . ?
C100 C94 C87 116.94(19) . . ?
C102 C94 C87 117.77(19) . . ?
C97 C95 C89 117.8(2) . . ?
C97 C95 C91 106.49(16) . . ?
C89 C95 C91 134.84(19) . . ?
O2 C96 C97 104.74(15) . . ?
O2 C96 C76 115.66(15) . . ?
C97 C96 C76 99.39(15) . . ?
O2 C96 C81 112.54(15) . . ?
C97 C96 C81 110.54(15) . . ?
C76 C96 C81 112.76(15) . . ?
C95 C97 C87 124.60(18) . . ?
C95 C97 C96 113.83(18) . . ?
C87 C97 C96 120.99(18) . . ?
C84 C98 C71 119.32(18) . . ?
C101 C100 C94 120.10(19) . . ?
C100 C101 C88 122.1(2) . . ?
C89 C102 C94 122.77(19) . . ?
C106 C104 C105 119.4(3) . 3_667 ?
C104 C105 C106 121.1(3) 3_667 . ?
C104 C106 C105 119.5(2) . . ?
C104 C106 C107 117.2(3) . . ?
C105 C106 C107 122.9(3) . . ?
C6 C1 C2 121.6(10) . . ?
C6 C1 C9 112.5(13) . . ?
C2 C1 C9 112.0(11) . . ?
C12 C2 C1 125.2(13) . . ?
C12 C2 C3 104.5(17) . . ?
C1 C2 C3 119.1(9) . . ?
C4 C3 C2 115.9(15) . . ?
C4 C3 C14 121(3) . . ?
C2 C3 C14 108(2) . . ?
C3 C4 C17 118.6(10) . . ?
C3 C4 C5 124.2(12) . . ?
C17 C4 C5 105.9(9) . . ?
C6 C5 C4 114.0(14) . . ?
C6 C5 C19 124.7(13) . . ?
C4 C5 C19 108.6(7) . . ?
C1 C6 C5 125.2(18) . . ?
C1 C6 C7 108.9(14) . . ?
C5 C6 C7 115.3(19) . . ?
C21 C7 C8 126.2(13) . . ?
C21 C7 C6 117.0(15) . . ?
C8 C7 C6 103.7(13) . . ?
C24 C8 C7 117.1(11) . . ?
C24 C8 C9 116.9(12) . . ?
C7 C8 C9 114.0(11) . . ?
C10 C9 C8 130.9(17) . . ?
C10 C9 C1 119.1(18) . . ?
C8 C9 C1 100.6(14) . . ?
C11 C10 C9 125.2(17) . . ?
C11 C10 C26 107.1(15) . . ?
C9 C10 C26 112.3(14) . . ?
C10 C11 C12 120(2) . . ?
C10 C11 C28 112(2) . . ?
C12 C11 C28 121(2) . . ?
C2 C12 C11 117(2) . . ?
C2 C12 C13 113(2) . . ?
C11 C12 C13 114(3) . . ?
C30 C13 C14 115(3) . . ?
C30 C13 C12 126(2) . . ?
C14 C13 C12 104(3) . . ?
C13 C14 C15 128(3) . . ?
C13 C14 C3 110(3) . . ?
C15 C14 C3 114(4) . . ?
C16 C15 C14 128(3) . . ?
C16 C15 C32 106(2) . . ?
C14 C15 C32 110(3) . . ?
C15 C16 C34 112(3) . . ?
C15 C16 C17 116(3) . . ?
C34 C16 C17 122(3) . . ?
C18 C17 C16 115.7(17) . . ?
C18 C17 C4 110.1(10) . . ?
C16 C17 C4 121.5(17) . . ?
C36 C18 C17 122.9(10) . . ?
C36 C18 C19 117.2(9) . . ?
C17 C18 C19 108.8(9) . . ?
C20 C19 C18 121.1(12) . . ?
C20 C19 C5 120.6(11) . . ?
C18 C19 C5 106.6(6) . . ?
C19 C20 C38 122.5(19) . . ?
C19 C20 C21 116.2(17) . . ?
C38 C20 C21 107(2) . . ?
C7 C21 C20 126(2) . . ?
C7 C21 C22 113.9(19) . . ?
C20 C21 C22 107.8(19) . . ?
C39 C22 C23 117(2) . . ?
C39 C22 C21 108(2) . . ?
C23 C22 C21 119.9(19) . . ?
C24 C23 C22 120(2) . . ?
C24 C23 C42 109(2) . . ?
C22 C23 C42 119(2) . . ?
C8 C24 C23 122.7(18) . . ?
C8 C24 C25 118.5(14) . . ?
C23 C24 C25 107.2(17) . . ?
C26 C25 C24 123.5(13) . . ?
C26 C25 C43 114.5(19) . . ?
C24 C25 C43 109(2) . . ?
C27 C26 C25 122.1(10) . . ?
C27 C26 C10 107.5(9) . . ?
C25 C26 C10 117.8(10) . . ?
C26 C27 C45 118.8(11) . . ?
C26 C27 C28 108.2(10) . . ?
C45 C27 C28 122.6(12) . . ?
C29 C28 C27 120.2(9) . . ?
C29 C28 C11 119.9(13) . . ?
C27 C28 C11 104.9(14) . . ?
C28 C29 C47 117.2(12) . . ?
C28 C29 C30 121.7(14) . . ?
C47 C29 C30 107.8(15) . . ?
C13 C30 C31 128(3) . . ?
C13 C30 C29 116(2) . . ?
C31 C30 C29 106(3) . . ?
C32 C31 C30 119(3) . . ?
C32 C31 C48 118(2) . . ?
C30 C31 C48 115(3) . . ?
C31 C32 C33 125(3) . . ?
C31 C32 C15 121(3) . . ?
C33 C32 C15 104(3) . . ?
C50 C33 C32 116.4(19) . . ?
C50 C33 C34 120.7(12) . . ?
C32 C33 C34 110(2) . . ?
C35 C34 C16 118.7(17) . . ?
C35 C34 C33 121.4(12) . . ?
C16 C34 C33 107(2) . . ?
C34 C35 C36 121.3(9) . . ?
C34 C35 C52 119.0(9) . . ?
C36 C35 C52 106.9(9) . . ?
C18 C36 C35 119.9(9) . . ?
C18 C36 C37 120.5(11) . . ?
C35 C36 C37 107.3(9) . . ?
C38 C37 C53 122.1(12) . . ?
C38 C37 C36 119.4(9) . . ?
C53 C37 C36 105.2(12) . . ?
C37 C38 C20 118.9(15) . . ?
C37 C38 C39 120.7(13) . . ?
C20 C38 C39 109.6(15) . . ?
C40 C39 C22 127(2) . . ?
C40 C39 C38 117(2) . . ?
C22 C39 C38 107(2) . . ?
C39 C40 C41 118(2) . . ?
C39 C40 C54 123(2) . . ?
C41 C40 C54 104(2) . . ?
C40 C41 C42 124(3) . . ?
C40 C41 C56 110(3) . . ?
C42 C41 C56 117(4) . . ?
C43 C42 C41 123(3) . . ?
C43 C42 C23 108(3) . . ?
C41 C42 C23 115(3) . . ?
C44 C43 C42 119(3) . . ?
C44 C43 C25 124(3) . . ?
C42 C43 C25 107(3) . . ?
C43 C44 C45 116.8(17) . . ?
C43 C44 C57 121.9(16) . . ?
C45 C44 C57 109.2(10) . . ?
C27 C45 C44 123.7(13) . . ?
C27 C45 C46 115.6(11) . . ?
C44 C45 C46 108.6(11) . . ?
C47 C46 C58 119.9(10) . . ?
C47 C46 C45 119.9(10) . . ?
C58 C46 C45 107.6(8) . . ?
C46 C47 C29 124.4(15) . . ?
C46 C47 C48 115.5(14) . . ?
C29 C47 C48 107.8(16) . . ?
C49 C48 C31 119(2) . . ?
C49 C48 C47 124.9(19) . . ?
C31 C48 C47 103.7(19) . . ?
C48 C49 C50 121.7(14) . . ?
C48 C49 C59 117.5(16) . . ?
C50 C49 C59 109.1(12) . . ?
C33 C50 C49 120.5(9) . . ?
C33 C50 C51 116.0(10) . . ?
C49 C50 C51 111.2(10) . . ?
C52 C51 C50 128.7(12) . . ?
C52 C51 C60 116.6(12) . . ?
C50 C51 C60 102.9(12) . . ?
C53 C52 C51 127.9(15) . . ?
C53 C52 C35 108.3(14) . . ?
C51 C52 C35 113.8(12) . . ?
C52 C53 C37 112.3(18) . . ?
C52 C53 C54 121.1(18) . . ?
C37 C53 C54 114.6(17) . . ?
C40 C54 C55 114.4(17) . . ?
C40 C54 C53 122(2) . . ?
C55 C54 C53 115.1(17) . . ?
C60 C55 C54 123.0(11) . . ?
C60 C55 C56 119.7(13) . . ?
C54 C55 C56 102.1(14) . . ?
C57 C56 C55 118(2) . . ?
C57 C56 C41 121(3) . . ?
C55 C56 C41 110(2) . . ?
C56 C57 C44 118.2(12) . . ?
C56 C57 C58 120.1(13) . . ?
C44 C57 C58 107.8(8) . . ?
C59 C58 C46 124.6(12) . . ?
C59 C58 C57 119.1(11) . . ?
C46 C58 C57 106.8(8) . . ?
C58 C59 C60 121.7(13) . . ?
C58 C59 C49 117.4(15) . . ?
C60 C59 C49 105.7(14) . . ?
C59 C60 C55 120.8(9) . . ?
C59 C60 C51 111.0(11) . . ?
C55 C60 C51 116.0(9) . . ?

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
C6G C1G C2G C12G -139.1(13) . . . . ?
C9G C1G C2G C12G 1(2) . . . . ?
C6G C1G C2G C3G 0(2) . . . . ?
C9G C1G C2G C3G 139.4(11) . . . . ?
C1G C2G C3G C4G -1.0(17) . . . . ?
C12G C2G C3G C4G 141.5(8) . . . . ?
C1G C2G C3G C14G -143.3(12) . . . . ?
C12G C2G C3G C14G -0.8(12) . . . . ?
C14G C3G C4G C17G -1.3(9) . . . . ?
C2G C3G C4G C17G -138.0(10) . . . . ?
C14G C3G C4G C5G 138.1(8) . . . . ?
C2G C3G C4G C5G 1.4(11) . . . . ?
C17G C4G C5G C6G 143.2(10) . . . . ?
C3G C4G C5G C6G -0.4(14) . . . . ?
C17G C4G C5G C19G -0.1(11) . . . . ?
C3G C4G C5G C19G -143.7(6) . . . . ?
C19G C5G C6G C1G 134.7(11) . . . . ?
C4G C5G C6G C1G -1.0(16) . . . . ?
C19G C5G C6G C7G -4.0(16) . . . . ?
C4G C5G C6G C7G -139.7(9) . . . . ?
C2G C1G C6G C5G 1.4(18) . . . . ?
C9G C1G C6G C5G -142.8(10) . . . . ?
C2G C1G C6G C7G 143.2(12) . . . . ?
C9G C1G C6G C7G -1.0(10) . . . . ?
C5G C6G C7G C21G 1.8(10) . . . . ?
C1G C6G C7G C21G -142.4(8) . . . . ?
C5G C6G C7G C8G 144.8(8) . . . . ?
C1G C6G C7G C8G 0.5(8) . . . . ?
C21G C7G C8G C24G 0.1(7) . . . . ?
C6G C7G C8G C24G -142.4(5) . . . . ?
C21G C7G C8G C9G 142.6(5) . . . . ?
C6G C7G C8G C9G 0.1(5) . . . . ?
C2G C1G C9G C10G -1.6(17) . . . . ?
C6G C1G C9G C10G 142.6(7) . . . . ?
C2G C1G C9G C8G -143.1(13) . . . . ?
C6G C1G C9G C8G 1.1(10) . . . . ?
C24G C8G C9G C10G -0.4(7) . . . . ?
C7G C8G C9G C10G -143.3(5) . . . . ?
C24G C8G C9G C1G 142.1(8) . . . . ?
C7G C8G C9G C1G -0.7(8) . . . . ?
C1G C9G C10G C26G -136.2(9) . . . . ?
C8G C9G C10G C26G 1.1(8) . . . . ?
C1G C9G C10G C11G 2.8(10) . . . . ?
C8G C9G C10G C11G 140.1(7) . . . . ?
C9G C10G C11G C12G -3.4(15) . . . . ?
C26G C10G C11G C12G 141.3(12) . . . . ?
C9G C10G C11G C28G -143.0(8) . . . . ?
C26G C10G C11G C28G 1.6(11) . . . . ?
C10G C11G C12G C13G -136.2(14) . . . . ?
C28G C11G C12G C13G -1(2) . . . . ?
C10G C11G C12G C2G 2.6(19) . . . . ?
C28G C11G C12G C2G 138.2(14) . . . . ?
C1G C2G C12G C11G -1(2) . . . . ?
C3G C2G C12G C11G -143.9(12) . . . . ?
C1G C2G C12G C13G 143.3(16) . . . . ?
C3G C2G C12G C13G 0.7(15) . . . . ?
C11G C12G C13G C30G 0(2) . . . . ?
C2G C12G C13G C30G -143.4(16) . . . . ?
C11G C12G C13G C14G 143.2(13) . . . . ?
C2G C12G C13G C14G -0.4(16) . . . . ?
C4G C3G C14G C15G 1.2(9) . . . . ?
C2G C3G C14G C15G 143.8(8) . . . . ?
C4G C3G C14G C13G -142.0(9) . . . . ?
C2G C3G C14G C13G 0.5(11) . . . . ?
C30G C13G C14G C15G 1(2) . . . . ?
C12G C13G C14G C15G -141.3(11) . . . . ?
C30G C13G C14G C3G 142.6(15) . . . . ?
C12G C13G C14G C3G -0.1(15) . . . . ?
C3G C14G C15G C32G -139.6(6) . . . . ?
C13G C14G C15G C32G -1.3(12) . . . . ?
C3G C14G C15G C16G -2.8(9) . . . . ?
C13G C14G C15G C16G 135.5(10) . . . . ?
C14G C15G C16G C17G 4.3(10) . . . . ?
C32G C15G C16G C17G 145.4(8) . . . . ?
C14G C15G C16G C34G -141.3(6) . . . . ?
C32G C15G C16G C34G -0.1(6) . . . . ?
C3G C4G C17G C16G 3.0(14) . . . . ?
C5G C4G C17G C16G -139.1(11) . . . . ?
C3G C4G C17G C18G 141.5(6) . . . . ?
C5G C4G C17G C18G -0.5(10) . . . . ?
C15G C16G C17G C4G -4.3(14) . . . . ?
C34G C16G C17G C4G 135.6(9) . . . . ?
C15G C16G C17G C18G -140.2(7) . . . . ?
C34G C16G C17G C18G -0.3(13) . . . . ?
C4G C17G C18G C36G -142.0(12) . . . . ?
C16G C17G C18G C36G 0.0(16) . . . . ?
C4G C17G C18G C19G 1.0(8) . . . . ?
C16G C17G C18G C19G 143.1(8) . . . . ?
C36G C18G C19G C20G -1.6(12) . . . . ?
C17G C18G C19G C20G -143.6(7) . . . . ?
C36G C18G C19G C5G 140.8(12) . . . . ?
C17G C18G C19G C5G -1.1(8) . . . . ?
C6G C5G C19G C20G 3.3(16) . . . . ?
C4G C5G C19G C20G 144.0(7) . . . . ?
C6G C5G C19G C18G -140.0(11) . . . . ?
C4G C5G C19G C18G 0.8(10) . . . . ?
C18G C19G C20G C38G -1.1(17) . . . . ?
C5G C19G C20G C38G -140.6(16) . . . . ?
C18G C19G C20G C21G 139.2(8) . . . . ?
C5G C19G C20G C21G -0.3(13) . . . . ?
C8G C7G C21G C22G 0.5(14) . . . . ?
C6G C7G C21G C22G 138.4(12) . . . . ?
C8G C7G C21G C20G -137.0(7) . . . . ?
C6G C7G C21G C20G 0.9(10) . . . . ?
C19G C20G C21G C7G -1.6(13) . . . . ?
C38G C20G C21G C7G 144.1(12) . . . . ?
C19G C20G C21G C22G -143.5(12) . . . . ?
C38G C20G C21G C22G 2.2(16) . . . . ?
C7G C21G C22G C23G -2(2) . . . . ?
C20G C21G C22G C23G 140.6(17) . . . . ?
C7G C21G C22G C39G -141.5(13) . . . . ?
C20G C21G C22G C39G 0.8(19) . . . . ?
C21G C22G C23G C24G 2(2) . . . . ?
C39G C22G C23G C24G 139.1(15) . . . . ?
C21G C22G C23G C42G -136.9(15) . . . . ?
C39G C22G C23G C42G 0(2) . . . . ?
C7G C8G C24G C25G 138.9(5) . . . . ?
C9G C8G C24G C25G 0.3(7) . . . . ?
C7G C8G C24G C23G 0.5(8) . . . . ?
C9G C8G C24G C23G -138.2(5) . . . . ?
C22G C23G C24G C8G -1.5(14) . . . . ?
C42G C23G C24G C8G 142.4(5) . . . . ?
C22G C23G C24G C25G -143.8(12) . . . . ?
C42G C23G C24G C25G 0.2(7) . . . . ?
C8G C24G C25G C26G -0.9(8) . . . . ?
C23G C24G C25G C26G 142.2(7) . . . . ?
C8G C24G C25G C43G -143.4(5) . . . . ?
C23G C24G C25G C43G -0.4(6) . . . . ?
C24G C25G C26G C27G -138.3(9) . . . . ?
C43G C25G C26G C27G 0.9(13) . . . . ?
C24G C25G C26G C10G 1.5(11) . . . . ?
C43G C25G C26G C10G 140.6(7) . . . . ?
C9G C10G C26G C25G -1.6(11) . . . . ?
C11G C10G C26G C25G -144.0(8) . . . . ?
C9G C10G C26G C27G 142.0(8) . . . . ?
C11G C10G C26G C27G -0.3(11) . . . . ?
C25G C26G C27G C45G 2.6(16) . . . . ?
C10G C26G C27G C45G -139.4(8) . . . . ?
C25G C26G C27G C28G 141.0(11) . . . . ?
C10G C26G C27G C28G -1.1(13) . . . . ?
C12G C11G C28G C29G 1(2) . . . . ?
C10G C11G C28G C29G 142.5(17) . . . . ?
C12G C11G C28G C27G -143.4(13) . . . . ?
C10G C11G C28G C27G -2.2(13) . . . . ?
C45G C27G C28G C29G -3(2) . . . . ?
C26G C27G C28G C29G -143.2(15) . . . . ?
C45G C27G C28G C11G 142.5(11) . . . . ?
C26G C27G C28G C11G 2.0(14) . . . . ?
C11G C28G C29G C30G -1(3) . . . . ?
C27G C28G C29G C30G 139(2) . . . . ?
C11G C28G C29G C47G -137.9(17) . . . . ?
C27G C28G C29G C47G 2(3) . . . . ?
C12G C13G C30G C29G 0(3) . . . . ?
C14G C13G C30G C29G -140(2) . . . . ?
C12G C13G C30G C31G 139.3(19) . . . . ?
C14G C13G C30G C31G 0(3) . . . . ?
C28G C29G C30G C13G 1(3) . . . . ?
C47G C29G C30G C13G 141(2) . . . . ?
C28G C29G C30G C31G -143(2) . . . . ?
C47G C29G C30G C31G -3(3) . . . . ?
C13G C30G C31G C32G -2(3) . . . . ?
C29G C30G C31G C32G 143(2) . . . . ?
C13G C30G C31G C48G -142.1(19) . . . . ?
C29G C30G C31G C48G 3(3) . . . . ?
C30G C31G C32G C33G -138.0(18) . . . . ?
C48G C31G C32G C33G -1(3) . . . . ?
C30G C31G C32G C15G 2(3) . . . . ?
C48G C31G C32G C15G 138.7(15) . . . . ?
C14G C15G C32G C31G -0.4(15) . . . . ?
C16G C15G C32G C31G -143.3(13) . . . . ?
C14G C15G C32G C33G 143.4(6) . . . . ?
C16G C15G C32G C33G 0.4(7) . . . . ?
C31G C32G C33G C50G 2.3(15) . . . . ?
C15G C32G C33G C50G -141.2(6) . . . . ?
C31G C32G C33G C34G 142.9(14) . . . . ?
C15G C32G C33G C34G -0.6(7) . . . . ?
C50G C33G C34G C35G 0.0(9) . . . . ?
C32G C33G C34G C35G -141.8(7) . . . . ?
C50G C33G C34G C16G 142.3(5) . . . . ?
C32G C33G C34G C16G 0.5(6) . . . . ?
C17G C16G C34G C35G 1.5(11) . . . . ?
C15G C16G C34G C35G 143.7(7) . . . . ?
C17G C16G C34G C33G -142.4(8) . . . . ?
C15G C16G C34G C33G -0.2(5) . . . . ?
C33G C34G C35G C36G 135.6(13) . . . . ?
C16G C34G C35G C36G -2.3(17) . . . . ?
C33G C34G C35G C52G 0.6(11) . . . . ?
C16G C34G C35G C52G -137.3(7) . . . . ?
C34G C35G C36G C18G 2(3) . . . . ?
C52G C35G C36G C18G 140.4(16) . . . . ?
C34G C35G C36G C37G -141.4(13) . . . . ?
C52G C35G C36G C37G -3.1(19) . . . . ?
C19G C18G C36G C35G -138.5(15) . . . . ?
C17G C18G C36G C35G -1(2) . . . . ?
C19G C18G C36G C37G 3(2) . . . . ?
C17G C18G C36G C37G 140.4(12) . . . . ?
C35G C36G C37G C38G 144.9(19) . . . . ?
C18G C36G C37G C38G -1(2) . . . . ?
C35G C36G C37G C53G 1(2) . . . . ?
C18G C36G C37G C53G -145.5(15) . . . . ?
C53G C37G C38G C39G 1(3) . . . . ?
C36G C37G C38G C39G -138(2) . . . . ?
C53G C37G C38G C20G 137.2(18) . . . . ?
C36G C37G C38G C20G -1(3) . . . . ?
C19G C20G C38G C37G 2(3) . . . . ?
C21G C20G C38G C37G -142.3(18) . . . . ?
C19G C20G C38G C39G 140.1(17) . . . . ?
C21G C20G C38G C39G -5(2) . . . . ?
C37G C38G C39G C40G -1(4) . . . . ?
C20G C38G C39G C40G -140(2) . . . . ?
C37G C38G C39G C22G 144(2) . . . . ?
C20G C38G C39G C22G 5(3) . . . . ?
C23G C22G C39G C40G 2(3) . . . . ?
C21G C22G C39G C40G 143.8(19) . . . . ?
C23G C22G C39G C38G -145.1(19) . . . . ?
C21G C22G C39G C38G -3(2) . . . . ?
C38G C39G C40G C54G 0(3) . . . . ?
C22G C39G C40G C54G -139.4(18) . . . . ?
C38G C39G C40G C41G 135(2) . . . . ?
C22G C39G C40G C41G -4(3) . . . . ?
C39G C40G C41G C42G 4(2) . . . . ?
C54G C40G C41G C42G 143.8(11) . . . . ?
C39G C40G C41G C56G -139.3(17) . . . . ?
C54G C40G C41G C56G 0.4(16) . . . . ?
C56G C41G C42G C23G 138.5(6) . . . . ?
C40G C41G C42G C23G -1.7(12) . . . . ?
C56G C41G C42G C43G 1.0(8) . . . . ?
C40G C41G C42G C43G -139.1(10) . . . . ?
C22G C23G C42G C41G -0.2(13) . . . . ?
C24G C23G C42G C41G -142.6(5) . . . . ?
C22G C23G C42G C43G 142.4(12) . . . . ?
C24G C23G C42G C43G 0.1(7) . . . . ?
C26G C25G C43G C44G -3.3(9) . . . . ?
C24G C25G C43G C44G 141.6(7) . . . . ?
C26G C25G C43G C42G -144.4(6) . . . . ?
C24G C25G C43G C42G 0.4(5) . . . . ?
C41G C42G C43G C44G -2.4(8) . . . . ?
C23G C42G C43G C44G -144.3(7) . . . . ?
C41G C42G C43G C25G 141.6(5) . . . . ?
C23G C42G C43G C25G -0.3(5) . . . . ?
C25G C43G C44G C57G -135.5(6) . . . . ?
C42G C43G C44G C57G 2.5(11) . . . . ?
C25G C43G C44G C45G 2.0(11) . . . . ?
C42G C43G C44G C45G 140.0(6) . . . . ?
C26G C27G C45G C46G 135.9(9) . . . . ?
C28G C27G C45G C46G 1.7(14) . . . . ?
C26G C27G C45G C44G -3.8(13) . . . . ?
C28G C27G C45G C44G -138.0(10) . . . . ?
C43G C44G C45G C27G 1.5(11) . . . . ?
C57G C44G C45G C27G 144.7(7) . . . . ?
C43G C44G C45G C46G -143.6(7) . . . . ?
C57G C44G C45G C46G -0.4(7) . . . . ?
C27G C45G C46G C47G -0.3(11) . . . . ?
C44G C45G C46G C47G 143.4(8) . . . . ?
C27G C45G C46G C58G -142.1(9) . . . . ?
C44G C45G C46G C58G 1.6(7) . . . . ?
C45G C46G C47G C29G -0.1(18) . . . . ?
C58G C46G C47G C29G 138.7(15) . . . . ?
C45G C46G C47G C48G -137.0(8) . . . . ?
C58G C46G C47G C48G 1.8(14) . . . . ?
C28G C29G C47G C46G -1(3) . . . . ?
C30G C29G C47G C46G -140.3(18) . . . . ?
C28G C29G C47G C48G 141.0(16) . . . . ?
C30G C29G C47G C48G 2(2) . . . . ?
C46G C47G C48G C49G -1.7(14) . . . . ?
C29G C47G C48G C49G -143.5(13) . . . . ?
C46G C47G C48G C31G 141.9(14) . . . . ?
C29G C47G C48G C31G 0.0(18) . . . . ?
C32G C31G C48G C49G -1(3) . . . . ?
C30G C31G C48G C49G 141.2(14) . . . . ?
C32G C31G C48G C47G -143.4(17) . . . . ?
C30G C31G C48G C47G -2(2) . . . . ?
C47G C48G C49G C50G 139.5(8) . . . . ?
C31G C48G C49G C50G 1.2(14) . . . . ?
C47G C48G C49G C59G 0.1(9) . . . . ?
C31G C48G C49G C59G -138.2(13) . . . . ?
C32G C33G C50G C49G -1.7(9) . . . . ?
C34G C33G C50G C49G -138.6(6) . . . . ?
C32G C33G C50G C51G 137.2(6) . . . . ?
C34G C33G C50G C51G 0.3(9) . . . . ?
C48G C49G C50G C33G 0.0(9) . . . . ?
C59G C49G C50G C33G 143.6(6) . . . . ?
C48G C49G C50G C51G -142.8(5) . . . . ?
C59G C49G C50G C51G 0.8(7) . . . . ?
C33G C50G C51G C52G -1.1(9) . . . . ?
C49G C50G C51G C52G 141.6(6) . . . . ?
C33G C50G C51G C60G -142.6(7) . . . . ?
C49G C50G C51G C60G 0.2(8) . . . . ?
C60G C51G C52G C35G 138.1(8) . . . . ?
C50G C51G C52G C35G 1.8(10) . . . . ?
C60G C51G C52G C53G -3.3(11) . . . . ?
C50G C51G C52G C53G -139.6(10) . . . . ?
C34G C35G C52G C51G -1.6(12) . . . . ?
C36G C35G C52G C51G -141.0(12) . . . . ?
C34G C35G C52G C53G 143.6(10) . . . . ?
C36G C35G C52G C53G 4.2(15) . . . . ?
C38G C37G C53G C54G 0(3) . . . . ?
C36G C37G C53G C54G 144.2(17) . . . . ?
C38G C37G C53G C52G -141.9(17) . . . . ?
C36G C37G C53G C52G 1.9(17) . . . . ?
C51G C52G C53G C54G 2(2) . . . . ?
C35G C52G C53G C54G -145.0(15) . . . . ?
C51G C52G C53G C37G 143.3(10) . . . . ?
C35G C52G C53G C37G -3.8(14) . . . . ?
C37G C53G C54G C40G -1(2) . . . . ?
C52G C53G C54G C40G 136.1(15) . . . . ?
C37G C53G C54G C55G -138.2(15) . . . . ?
C52G C53G C54G C55G -1(2) . . . . ?
C39G C40G C54G C53G 1(2) . . . . ?
C41G C40G C54G C53G -140.6(15) . . . . ?
C39G C40G C54G C55G 140.9(17) . . . . ?
C41G C40G C54G C55G -0.8(18) . . . . ?
C53G C54G C55G C60G 1(2) . . . . ?
C40G C54G C55G C60G -140.6(15) . . . . ?
C53G C54G C55G C56G 142.4(13) . . . . ?
C40G C54G C55G C56G 1.0(15) . . . . ?
C42G C41G C56G C57G 0.4(9) . . . . ?
C40G C41G C56G C57G 143.7(10) . . . . ?
C42G C41G C56G C55G -143.1(7) . . . . ?
C40G C41G C56G C55G 0.3(12) . . . . ?
C60G C55G C56G C57G 1.0(15) . . . . ?
C54G C55G C56G C57G -142.6(8) . . . . ?
C60G C55G C56G C41G 142.8(11) . . . . ?
C54G C55G C56G C41G -0.8(11) . . . . ?
C41G C56G C57G C44G -0.4(9) . . . . ?
C55G C56G C57G C44G 137.4(9) . . . . ?
C41G C56G C57G C58G -138.4(7) . . . . ?
C55G C56G C57G C58G -0.6(11) . . . . ?
C43G C44G C57G C56G -1.1(11) . . . . ?
C45G C44G C57G C56G -141.9(5) . . . . ?
C43G C44G C57G C58G 139.8(9) . . . . ?
C45G C44G C57G C58G -1.0(9) . . . . ?
C47G C46G C58G C59G -0.4(14) . . . . ?
C45G C46G C58G C59G 142.6(9) . . . . ?
C47G C46G C58G C57G -145.1(8) . . . . ?
C45G C46G C58G C57G -2.2(9) . . . . ?
C56G C57G C58G C59G -1.1(12) . . . . ?
C44G C57G C58G C59G -144.1(9) . . . . ?
C56G C57G C58G C46G 144.9(6) . . . . ?
C44G C57G C58G C46G 1.9(10) . . . . ?
C46G C58G C59G C60G -137.7(9) . . . . ?
C57G C58G C59G C60G 2.2(13) . . . . ?
C46G C58G C59G C49G -1.1(14) . . . . ?
C57G C58G C59G C49G 138.8(8) . . . . ?
C48G C49G C59G C58G 1.2(10) . . . . ?
C50G C49G C59G C58G -142.7(8) . . . . ?
C48G C49G C59G C60G 142.4(6) . . . . ?
C50G C49G C59G C60G -1.5(7) . . . . ?
C56G C55G C60G C51G -139.6(9) . . . . ?
C54G C55G C60G C51G -2.1(18) . . . . ?
C56G C55G C60G C59G 0.2(17) . . . . ?
C54G C55G C60G C59G 137.7(12) . . . . ?
C52G C51G C60G C55G 3.4(12) . . . . ?
C50G C51G C60G C55G 144.0(10) . . . . ?
C52G C51G C60G C59G -141.7(6) . . . . ?
C50G C51G C60G C59G -1.1(8) . . . . ?
C58G C59G C60G C55G -1.8(14) . . . . ?
C49G C59G C60G C55G -142.4(10) . . . . ?
C58G C59G C60G C51G 142.2(8) . . . . ?
C49G C59G C60G C51G 1.6(8) . . . . ?
C70 C61 C62 C72 10.6(3) . . . . ?
C64 C61 C62 C72 -154.79(16) . . . . ?
C70 C61 C62 C68 178.56(17) . . . . ?
C64 C61 C62 C68 13.1(2) . . . . ?
C71 C63 C64 C69 -14.6(3) . . . . ?
C65 C63 C64 C69 177.31(15) . . . . ?
C71 C63 C64 C61 154.49(17) . . . . ?
C65 C63 C64 C61 -13.6(2) . . . . ?
C70 C61 C64 C63 -179.70(16) . . . . ?
C62 C61 C64 C63 -13.0(2) . . . . ?
C70 C61 C64 C69 -11.2(2) . . . . ?
C62 C61 C64 C69 155.47(16) . . . . ?
C99 O1 C65 C63 -64.3(2) . . . . ?
C99 O1 C65 C67 49.2(2) . . . . ?
C99 O1 C65 C68 174.71(15) . . . . ?
C71 C63 C65 O1 109.77(17) . . . . ?
C64 C63 C65 O1 -81.1(2) . . . . ?
C71 C63 C65 C67 -13.02(19) . . . . ?
C64 C63 C65 C67 156.15(16) . . . . ?
C71 C63 C65 C68 -131.78(16) . . . . ?
C64 C63 C65 C68 37.4(2) . . . . ?
O1 C65 C67 C76 92.9(2) . . . . ?
C63 C65 C67 C76 -146.03(17) . . . . ?
C68 C65 C67 C76 -29.1(2) . . . . ?
O1 C65 C67 C77 -111.75(17) . . . . ?
C63 C65 C67 C77 9.28(19) . . . . ?
C68 C65 C67 C77 126.25(16) . . . . ?
C72 C62 C68 C81 6.8(2) . . . . ?
C61 C62 C68 C81 -161.89(16) . . . . ?
C72 C62 C68 C65 -178.34(15) . . . . ?
C61 C62 C68 C65 13.0(2) . . . . ?
O1 C65 C68 C81 -98.60(18) . . . . ?
C63 C65 C68 C81 138.84(16) . . . . ?
C67 C65 C68 C81 28.5(2) . . . . ?
O1 C65 C68 C62 86.40(18) . . . . ?
C63 C65 C68 C62 -36.2(2) . . . . ?
C67 C65 C68 C62 -146.50(16) . . . . ?
C63 C64 C69 C85 -178.41(16) . . . . ?
C61 C64 C69 C85 12.9(3) . . . . ?
C63 C64 C69 C84 6.7(2) . . . . ?
C61 C64 C69 C84 -162.00(17) . . . . ?
C64 C61 C70 C83 1.7(3) . . . . ?
C62 C61 C70 C83 -163.90(17) . . . . ?
C64 C63 C71 C98 12.1(3) . . . . ?
C65 C63 C71 C98 -179.05(15) . . . . ?
C64 C63 C71 C77 -156.97(16) . . . . ?
C65 C63 C71 C77 11.9(2) . . . . ?
C68 C62 C72 C79 -7.0(2) . . . . ?
C61 C62 C72 C79 161.35(16) . . . . ?
C75 C66 C74 C86 0.3(3) . . . . ?
C75 C66 C74 C103 179.36(19) . . . . ?
C74 C66 C75 C80 -0.3(3) . . . . ?
C77 C67 C76 C91 -1.2(3) . . . . ?
C65 C67 C76 C91 151.82(17) . . . . ?
C77 C67 C76 C96 -151.72(17) . . . . ?
C65 C67 C76 C96 1.3(3) . . . . ?
C76 C67 C77 C82 -7.4(3) . . . . ?
C65 C67 C77 C82 -162.53(16) . . . . ?
C76 C67 C77 C71 152.10(17) . . . . ?
C65 C67 C77 C71 -3.1(2) . . . . ?
C63 C71 C77 C82 150.3(2) . . . . ?
C98 C71 C77 C82 -15.9(4) . . . . ?
C63 C71 C77 C67 -5.20(19) . . . . ?
C98 C71 C77 C67 -171.4(2) . . . . ?
C79 C73 C78 C88 -11.2(3) . . . . ?
C81 C73 C78 C88 -178.53(17) . . . . ?
C79 C73 C78 C87 153.81(17) . . . . ?
C81 C73 C78 C87 -13.5(2) . . . . ?
C62 C72 C79 C73 -0.1(3) . . . . ?
C81 C73 C79 C72 7.4(3) . . . . ?
C78 C73 C79 C72 -160.45(17) . . . . ?
C66 C75 C80 C90 0.3(3) . . . . ?
C62 C68 C81 C73 0.5(3) . . . . ?
C65 C68 C81 C73 -174.31(16) . . . . ?
C62 C68 C81 C96 173.73(16) . . . . ?
C65 C68 C81 C96 -1.1(2) . . . . ?
C79 C73 C81 C68 -7.5(2) . . . . ?
C78 C73 C81 C68 160.64(16) . . . . ?
C79 C73 C81 C96 179.10(15) . . . . ?
C78 C73 C81 C96 -12.7(2) . . . . ?
C67 C77 C82 C93 8.0(3) . . . . ?
C71 C77 C82 C93 -145.4(2) . . . . ?
C61 C70 C83 C85 5.7(3) . . . . ?
C64 C69 C84 C98 3.0(3) . . . . ?
C85 C69 C84 C98 -171.40(18) . . . . ?
C70 C83 C85 C69 -3.9(3) . . . . ?
C64 C69 C85 C83 -5.1(3) . . . . ?
C84 C69 C85 C83 169.47(18) . . . . ?
C66 C74 C86 C90 -0.2(3) . . . . ?
C103 C74 C86 C90 -179.23(19) . . . . ?
C88 C78 C87 C97 179.05(17) . . . . ?
C73 C78 C87 C97 12.8(2) . . . . ?
C88 C78 C87 C94 9.7(3) . . . . ?
C73 C78 C87 C94 -156.53(17) . . . . ?
C87 C78 C88 C101 -1.7(3) . . . . ?
C73 C78 C88 C101 163.38(18) . . . . ?
C75 C80 C90 C86 -0.1(3) . . . . ?
C74 C86 C90 C80 0.1(3) . . . . ?
C67 C76 C91 C93 9.1(3) . . . . ?
C96 C76 C91 C93 162.00(16) . . . . ?
C67 C76 C91 C95 -150.68(17) . . . . ?
C96 C76 C91 C95 2.2(2) . . . . ?
C76 C91 C93 C82 -8.4(3) . . . . ?
C95 C91 C93 C82 145.11(19) . . . . ?
C77 C82 C93 C91 -0.1(3) . . . . ?
C97 C87 C94 C100 -179.82(17) . . . . ?
C78 C87 C94 C100 -10.2(3) . . . . ?
C97 C87 C94 C102 -4.5(3) . . . . ?
C78 C87 C94 C102 165.11(17) . . . . ?
C102 C89 C95 C97 2.7(3) . . . . ?
C102 C89 C95 C91 -164.67(19) . . . . ?
C93 C91 C95 C97 -149.0(2) . . . . ?
C76 C91 C95 C97 6.68(19) . . . . ?
C93 C91 C95 C89 19.3(3) . . . . ?
C76 C91 C95 C89 175.0(2) . . . . ?
C92 O2 C96 C97 177.18(16) . . . . ?
C92 O2 C96 C76 68.9(2) . . . . ?
C92 O2 C96 C81 -62.7(2) . . . . ?
C67 C76 C96 O2 -105.03(19) . . . . ?
C91 C76 C96 O2 102.16(18) . . . . ?
C67 C76 C96 C97 143.53(17) . . . . ?
C91 C76 C96 C97 -9.28(19) . . . . ?
C67 C76 C96 C81 26.5(2) . . . . ?
C91 C76 C96 C81 -126.34(16) . . . . ?
C68 C81 C96 O2 106.69(19) . . . . ?
C73 C81 C96 O2 -79.9(2) . . . . ?
C68 C81 C96 C97 -136.59(17) . . . . ?
C73 C81 C96 C97 36.8(2) . . . . ?
C68 C81 C96 C76 -26.3(2) . . . . ?
C73 C81 C96 C76 147.09(16) . . . . ?
C89 C95 C97 C87 -13.0(3) . . . . ?
C91 C95 C97 C87 157.70(17) . . . . ?
C89 C95 C97 C96 175.76(16) . . . . ?
C91 C95 C97 C96 -13.6(2) . . . . ?
C94 C87 C97 C95 13.8(3) . . . . ?
C78 C87 C97 C95 -156.11(18) . . . . ?
C94 C87 C97 C96 -175.49(16) . . . . ?
C78 C87 C97 C96 14.6(3) . . . . ?
O2 C96 C97 C95 -105.72(18) . . . . ?
C76 C96 C97 C95 14.1(2) . . . . ?
C81 C96 C97 C95 132.83(17) . . . . ?
O2 C96 C97 C87 82.7(2) . . . . ?
C76 C96 C97 C87 -157.51(17) . . . . ?
C81 C96 C97 C87 -38.8(2) . . . . ?
C69 C84 C98 C71 -5.7(3) . . . . ?
C63 C71 C98 C84 -1.5(3) . . . . ?
C77 C71 C98 C84 163.56(19) . . . . ?
C102 C94 C100 C101 -172.28(19) . . . . ?
C87 C94 C100 C101 2.6(3) . . . . ?
C94 C100 C101 C88 5.1(3) . . . . ?
C78 C88 C101 C100 -5.6(3) . . . . ?
C95 C89 C102 C94 5.9(3) . . . . ?
C100 C94 C102 C89 169.97(19) . . . . ?
C87 C94 C102 C89 -4.9(3) . . . . ?
C105 C104 C106 C105 0.0(4) 3_667 . . . ?
C105 C104 C106 C107 173.2(3) 3_667 . . . ?
C104 C105 C106 C104 0.0(4) 3_667 . . . ?
C104 C105 C106 C107 -172.8(3) 3_667 . . . ?
C6 C1 C2 C12 -137(2) . . . . ?
C9 C1 C2 C12 0(2) . . . . ?
C6 C1 C2 C3 1.1(18) . . . . ?
C9 C1 C2 C3 138.4(14) . . . . ?
C12 C2 C3 C4 145.6(19) . . . . ?
C1 C2 C3 C4 -0.1(19) . . . . ?
C12 C2 C3 C14 5(3) . . . . ?
C1 C2 C3 C14 -140(2) . . . . ?
C2 C3 C4 C17 -140.1(12) . . . . ?
C14 C3 C4 C17 -5(3) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C14 C3 C4 C5 133(2) . . . . ?
C3 C4 C5 C6 2.3(19) . . . . ?
C17 C4 C5 C6 145.0(14) . . . . ?
C3 C4 C5 C19 -141.4(12) . . . . ?
C17 C4 C5 C19 1.2(9) . . . . ?
C2 C1 C6 C5 0(3) . . . . ?
C9 C1 C6 C5 -138(2) . . . . ?
C2 C1 C6 C7 142.1(10) . . . . ?
C9 C1 C6 C7 5(2) . . . . ?
C4 C5 C6 C1 -1(3) . . . . ?
C19 C5 C6 C1 135.8(17) . . . . ?
C4 C5 C6 C7 -141.7(14) . . . . ?
C19 C5 C6 C7 -5(3) . . . . ?
C1 C6 C7 C21 -145.3(17) . . . . ?
C5 C6 C7 C21 1(3) . . . . ?
C1 C6 C7 C8 -1.6(18) . . . . ?
C5 C6 C7 C8 145.0(17) . . . . ?
C21 C7 C8 C24 -5.0(17) . . . . ?
C6 C7 C8 C24 -144.2(12) . . . . ?
C21 C7 C8 C9 136.6(16) . . . . ?
C6 C7 C8 C9 -2.6(15) . . . . ?
C24 C8 C9 C10 2(3) . . . . ?
C7 C8 C9 C10 -139(2) . . . . ?
C24 C8 C9 C1 146.8(10) . . . . ?
C7 C8 C9 C1 5.2(14) . . . . ?
C6 C1 C9 C10 143.7(18) . . . . ?
C2 C1 C9 C10 2(2) . . . . ?
C6 C1 C9 C8 -6.3(18) . . . . ?
C2 C1 C9 C8 -147.5(9) . . . . ?
C8 C9 C10 C11 130(2) . . . . ?
C1 C9 C10 C11 -9(3) . . . . ?
C8 C9 C10 C26 -3(3) . . . . ?
C1 C9 C10 C26 -142.0(13) . . . . ?
C9 C10 C11 C12 13(4) . . . . ?
C26 C10 C11 C12 147(2) . . . . ?
C9 C10 C11 C28 -139.5(17) . . . . ?
C26 C10 C11 C28 -5(2) . . . . ?
C1 C2 C12 C11 3(4) . . . . ?
C3 C2 C12 C11 -140(3) . . . . ?
C1 C2 C12 C13 138.4(16) . . . . ?
C3 C2 C12 C13 -5(3) . . . . ?
C10 C11 C12 C2 -9(4) . . . . ?
C28 C11 C12 C2 141(2) . . . . ?
C10 C11 C12 C13 -145(2) . . . . ?
C28 C11 C12 C13 5(4) . . . . ?
C2 C12 C13 C30 -134(3) . . . . ?
C11 C12 C13 C30 4(4) . . . . ?
C2 C12 C13 C14 2(3) . . . . ?
C11 C12 C13 C14 139(3) . . . . ?
C30 C13 C14 C15 -2(5) . . . . ?
C12 C13 C14 C15 -143(4) . . . . ?
C30 C13 C14 C3 143(3) . . . . ?
C12 C13 C14 C3 2(4) . . . . ?
C4 C3 C14 C13 -142(3) . . . . ?
C2 C3 C14 C13 -4(4) . . . . ?
C4 C3 C14 C15 8(4) . . . . ?
C2 C3 C14 C15 146(3) . . . . ?
C13 C14 C15 C16 133(4) . . . . ?
C3 C14 C15 C16 -11(5) . . . . ?
C13 C14 C15 C32 3(6) . . . . ?
C3 C14 C15 C32 -141(3) . . . . ?
C14 C15 C16 C34 -136(3) . . . . ?
C32 C15 C16 C34 -5(4) . . . . ?
C14 C15 C16 C17 10(5) . . . . ?
C32 C15 C16 C17 141(3) . . . . ?
C15 C16 C17 C18 -143(3) . . . . ?
C34 C16 C17 C18 -1(4) . . . . ?
C15 C16 C17 C4 -5(4) . . . . ?
C34 C16 C17 C4 137(3) . . . . ?
C3 C4 C17 C18 143.5(12) . . . . ?
C5 C4 C17 C18 -1.6(11) . . . . ?
C3 C4 C17 C16 4(2) . . . . ?
C5 C4 C17 C16 -142(2) . . . . ?
C16 C17 C18 C36 1(2) . . . . ?
C4 C17 C18 C36 -141.3(9) . . . . ?
C16 C17 C18 C19 143.9(19) . . . . ?
C4 C17 C18 C19 1.4(12) . . . . ?
C36 C18 C19 C20 1.4(15) . . . . ?
C17 C18 C19 C20 -143.7(14) . . . . ?
C36 C18 C19 C5 144.6(8) . . . . ?
C17 C18 C19 C5 -0.6(10) . . . . ?
C6 C5 C19 C20 4(2) . . . . ?
C4 C5 C19 C20 142.9(13) . . . . ?
C6 C5 C19 C18 -139.4(16) . . . . ?
C4 C5 C19 C18 -0.4(8) . . . . ?
C18 C19 C20 C38 4(2) . . . . ?
C5 C19 C20 C38 -134.6(15) . . . . ?
C18 C19 C20 C21 138.3(17) . . . . ?
C5 C19 C20 C21 0(3) . . . . ?
C8 C7 C21 C20 -132(2) . . . . ?
C6 C7 C21 C20 3(3) . . . . ?
C8 C7 C21 C22 5(2) . . . . ?
C6 C7 C21 C22 139.9(18) . . . . ?
C19 C20 C21 C7 -4(4) . . . . ?
C38 C20 C21 C7 138(2) . . . . ?
C19 C20 C21 C22 -142.8(19) . . . . ?
C38 C20 C21 C22 -2(3) . . . . ?
C7 C21 C22 C39 -142(2) . . . . ?
C20 C21 C22 C39 3(3) . . . . ?
C7 C21 C22 C23 -4(3) . . . . ?
C20 C21 C22 C23 141(2) . . . . ?
C39 C22 C23 C24 136(2) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C39 C22 C23 C42 -2(4) . . . . ?
C21 C22 C23 C42 -137(3) . . . . ?
C7 C8 C24 C23 2.6(19) . . . . ?
C9 C8 C24 C23 -137.9(19) . . . . ?
C7 C8 C24 C25 141.1(11) . . . . ?
C9 C8 C24 C25 0.7(17) . . . . ?
C22 C23 C24 C8 -1(3) . . . . ?
C42 C23 C24 C8 141(2) . . . . ?
C22 C23 C24 C25 -144(2) . . . . ?
C42 C23 C24 C25 -1(2) . . . . ?
C8 C24 C25 C26 -2.7(18) . . . . ?
C23 C24 C25 C26 141.6(16) . . . . ?
C8 C24 C25 C43 -142(2) . . . . ?
C23 C24 C25 C43 2(2) . . . . ?
C24 C25 C26 C27 -134.9(12) . . . . ?
C43 C25 C26 C27 3(2) . . . . ?
C24 C25 C26 C10 2.2(15) . . . . ?
C43 C25 C26 C10 140(2) . . . . ?
C11 C10 C26 C27 2.1(14) . . . . ?
C9 C10 C26 C27 143.1(13) . . . . ?
C11 C10 C26 C25 -140.7(14) . . . . ?
C9 C10 C26 C25 0.3(15) . . . . ?
C25 C26 C27 C45 -3.4(14) . . . . ?
C10 C26 C27 C45 -144.2(10) . . . . ?
C25 C26 C27 C28 142.4(9) . . . . ?
C10 C26 C27 C28 1.6(9) . . . . ?
C26 C27 C28 C29 -143.0(9) . . . . ?
C45 C27 C28 C29 1.3(15) . . . . ?
C26 C27 C28 C11 -4.3(13) . . . . ?
C45 C27 C28 C11 140.0(15) . . . . ?
C10 C11 C28 C29 144.8(15) . . . . ?
C12 C11 C28 C29 -7(3) . . . . ?
C10 C11 C28 C27 6(2) . . . . ?
C12 C11 C28 C27 -146(2) . . . . ?
C27 C28 C29 C47 -3.0(15) . . . . ?
C11 C28 C29 C47 -135.7(15) . . . . ?
C27 C28 C29 C30 133.3(16) . . . . ?
C11 C28 C29 C30 1(2) . . . . ?
C14 C13 C30 C31 -2(5) . . . . ?
C12 C13 C30 C31 130(3) . . . . ?
C14 C13 C30 C29 -141(3) . . . . ?
C12 C13 C30 C29 -10(4) . . . . ?
C28 C29 C30 C13 7(3) . . . . ?
C47 C29 C30 C13 147(2) . . . . ?
C28 C29 C30 C31 -140.4(19) . . . . ?
C47 C29 C30 C31 -1(3) . . . . ?
C13 C30 C31 C32 3(5) . . . . ?
C29 C30 C31 C32 146(3) . . . . ?
C13 C30 C31 C48 -143(3) . . . . ?
C29 C30 C31 C48 0(3) . . . . ?
C30 C31 C32 C33 -143(3) . . . . ?
C48 C31 C32 C33 3(5) . . . . ?
C30 C31 C32 C15 -2(4) . . . . ?
C48 C31 C32 C15 144(3) . . . . ?
C16 C15 C32 C31 -142(3) . . . . ?
C14 C15 C32 C31 -1(4) . . . . ?
C16 C15 C32 C33 6(3) . . . . ?
C14 C15 C32 C33 147(3) . . . . ?
C31 C32 C33 C50 -1(4) . . . . ?
C15 C32 C33 C50 -147.6(19) . . . . ?
C31 C32 C33 C34 142(3) . . . . ?
C15 C32 C33 C34 -5(3) . . . . ?
C15 C16 C34 C35 144(2) . . . . ?
C17 C16 C34 C35 0(4) . . . . ?
C15 C16 C34 C33 1(3) . . . . ?
C17 C16 C34 C33 -142(3) . . . . ?
C50 C33 C34 C35 2.3(17) . . . . ?
C32 C33 C34 C35 -138.4(19) . . . . ?
C50 C33 C34 C16 143.3(18) . . . . ?
C32 C33 C34 C16 3(3) . . . . ?
C16 C34 C35 C36 0(2) . . . . ?
C33 C34 C35 C36 136.9(11) . . . . ?
C16 C34 C35 C52 -136(2) . . . . ?
C33 C34 C35 C52 0.4(15) . . . . ?
C17 C18 C36 C35 -0.8(14) . . . . ?
C19 C18 C36 C35 -140.7(9) . . . . ?
C17 C18 C36 C37 136.6(10) . . . . ?
C19 C18 C36 C37 -3.3(12) . . . . ?
C34 C35 C36 C18 0.1(14) . . . . ?
C52 C35 C36 C18 141.1(8) . . . . ?
C34 C35 C36 C37 -142.3(9) . . . . ?
C52 C35 C36 C37 -1.3(9) . . . . ?
C18 C36 C37 C38 0.4(12) . . . . ?
C35 C36 C37 C38 142.5(8) . . . . ?
C18 C36 C37 C53 -141.4(12) . . . . ?
C35 C36 C37 C53 0.7(12) . . . . ?
C53 C37 C38 C20 139.6(15) . . . . ?
C36 C37 C38 C20 4.4(15) . . . . ?
C53 C37 C38 C39 -1.0(17) . . . . ?
C36 C37 C38 C39 -136.3(12) . . . . ?
C19 C20 C38 C37 -6(2) . . . . ?
C21 C20 C38 C37 -144.6(16) . . . . ?
C19 C20 C38 C39 138.2(19) . . . . ?
C21 C20 C38 C39 0(2) . . . . ?
C23 C22 C39 C40 4(4) . . . . ?
C21 C22 C39 C40 144(3) . . . . ?
C23 C22 C39 C38 -142(2) . . . . ?
C21 C22 C39 C38 -3(3) . . . . ?
C37 C38 C39 C40 -4(3) . . . . ?
C20 C38 C39 C40 -148(2) . . . . ?
C37 C38 C39 C22 145.7(16) . . . . ?
C20 C38 C39 C22 2(2) . . . . ?
C22 C39 C40 C41 -4(5) . . . . ?
C38 C39 C40 C41 139(3) . . . . ?
C22 C39 C40 C54 -136(3) . . . . ?
C38 C39 C40 C54 7(3) . . . . ?
C39 C40 C41 C42 3(6) . . . . ?
C54 C40 C41 C42 143(4) . . . . ?
C39 C40 C41 C56 -142(3) . . . . ?
C54 C40 C41 C56 -2(4) . . . . ?
C40 C41 C42 C43 -136(4) . . . . ?
C56 C41 C42 C43 7(6) . . . . ?
C40 C41 C42 C23 -1(6) . . . . ?
C56 C41 C42 C23 141(3) . . . . ?
C24 C23 C42 C43 -1(3) . . . . ?
C22 C23 C42 C43 142(3) . . . . ?
C24 C23 C42 C41 -142(3) . . . . ?
C22 C23 C42 C41 1(5) . . . . ?
C41 C42 C43 C44 -7(6) . . . . ?
C23 C42 C43 C44 -144(3) . . . . ?
C41 C42 C43 C25 139(4) . . . . ?
C23 C42 C43 C25 2(4) . . . . ?
C26 C25 C43 C44 -2(4) . . . . ?
C24 C25 C43 C44 141(3) . . . . ?
C26 C25 C43 C42 -146(2) . . . . ?
C24 C25 C43 C42 -3(3) . . . . ?
C42 C43 C44 C45 142(3) . . . . ?
C25 C43 C44 C45 2(4) . . . . ?
C42 C43 C44 C57 4(4) . . . . ?
C25 C43 C44 C57 -136(3) . . . . ?
C26 C27 C45 C44 3.4(18) . . . . ?
C28 C27 C45 C44 -137.2(12) . . . . ?
C26 C27 C45 C46 141.5(10) . . . . ?
C28 C27 C45 C46 0.8(17) . . . . ?
C43 C44 C45 C27 -3(3) . . . . ?
C57 C44 C45 C27 140.5(12) . . . . ?
C43 C44 C45 C46 -143(2) . . . . ?
C57 C44 C45 C46 0.0(13) . . . . ?
C27 C45 C46 C47 -1.0(16) . . . . ?
C44 C45 C46 C47 143.1(11) . . . . ?
C27 C45 C46 C58 -142.9(11) . . . . ?
C44 C45 C46 C58 1.2(13) . . . . ?
C58 C46 C47 C29 136.3(13) . . . . ?
C45 C46 C47 C29 -0.9(19) . . . . ?
C58 C46 C47 C48 -1(2) . . . . ?
C45 C46 C47 C48 -138.4(16) . . . . ?
C28 C29 C47 C46 3(2) . . . . ?
C30 C29 C47 C46 -139.0(18) . . . . ?
C28 C29 C47 C48 143.2(14) . . . . ?
C30 C29 C47 C48 1(2) . . . . ?
C32 C31 C48 C49 -2(3) . . . . ?
C30 C31 C48 C49 145(2) . . . . ?
C32 C31 C48 C47 -146(3) . . . . ?
C30 C31 C48 C47 1(3) . . . . ?
C46 C47 C48 C49 2(3) . . . . ?
C29 C47 C48 C49 -142(2) . . . . ?
C46 C47 C48 C31 142.7(17) . . . . ?
C29 C47 C48 C31 -1(2) . . . . ?
C31 C48 C49 C50 0(2) . . . . ?
C47 C48 C49 C50 136(2) . . . . ?
C31 C48 C49 C59 -138.6(19) . . . . ?
C47 C48 C49 C59 -3(3) . . . . ?
C32 C33 C50 C49 -1(2) . . . . ?
C34 C33 C50 C49 -139.4(11) . . . . ?
C32 C33 C50 C51 138(2) . . . . ?
C34 C33 C50 C51 -0.4(15) . . . . ?
C48 C49 C50 C33 1.2(17) . . . . ?
C59 C49 C50 C33 143.2(11) . . . . ?
C48 C49 C50 C51 -139.5(14) . . . . ?
C59 C49 C50 C51 2.4(13) . . . . ?
C33 C50 C51 C52 -5(2) . . . . ?
C49 C50 C51 C52 137.6(15) . . . . ?
C33 C50 C51 C60 -145.6(8) . . . . ?
C49 C50 C51 C60 -2.9(11) . . . . ?
C50 C51 C52 C53 -133.5(18) . . . . ?
C60 C51 C52 C53 3(2) . . . . ?
C50 C51 C52 C35 8(2) . . . . ?
C60 C51 C52 C35 143.6(9) . . . . ?
C34 C35 C52 C53 143.6(13) . . . . ?
C36 C35 C52 C53 1.5(13) . . . . ?
C34 C35 C52 C51 -4.9(13) . . . . ?
C36 C35 C52 C51 -146.9(11) . . . . ?
C51 C52 C53 C37 141.5(14) . . . . ?
C35 C52 C53 C37 -1.1(17) . . . . ?
C51 C52 C53 C54 1(3) . . . . ?
C35 C52 C53 C54 -141.7(17) . . . . ?
C38 C37 C53 C52 -140.2(13) . . . . ?
C36 C37 C53 C52 0.3(17) . . . . ?
C38 C37 C53 C54 3(2) . . . . ?
C36 C37 C53 C54 143.5(15) . . . . ?
C39 C40 C54 C55 140(2) . . . . ?
C41 C40 C54 C55 3(3) . . . . ?
C39 C40 C54 C53 -5(4) . . . . ?
C41 C40 C54 C53 -143(3) . . . . ?
C52 C53 C54 C40 139(2) . . . . ?
C37 C53 C54 C40 0(3) . . . . ?
C52 C53 C54 C55 -6(3) . . . . ?
C37 C53 C54 C55 -145.8(13) . . . . ?
C40 C54 C55 C60 -140.2(16) . . . . ?
C53 C54 C55 C60 8(2) . . . . ?
C40 C54 C55 C56 -2(2) . . . . ?
C53 C54 C55 C56 145.9(18) . . . . ?
C60 C55 C56 C57 -4(2) . . . . ?
C54 C55 C56 C57 -143.4(18) . . . . ?
C60 C55 C56 C41 140(2) . . . . ?
C54 C55 C56 C41 1(3) . . . . ?
C40 C41 C56 C57 144(3) . . . . ?
C42 C41 C56 C57 -3(5) . . . . ?
C40 C41 C56 C55 1(4) . . . . ?
C42 C41 C56 C55 -147(3) . . . . ?
C55 C56 C57 C44 140.6(14) . . . . ?
C41 C56 C57 C44 0(3) . . . . ?
C55 C56 C57 C58 5(2) . . . . ?
C41 C56 C57 C58 -135(3) . . . . ?
C43 C44 C57 C56 0(3) . . . . ?
C45 C44 C57 C56 -141.6(14) . . . . ?
C43 C44 C57 C58 140(2) . . . . ?
C45 C44 C57 C58 -1.2(11) . . . . ?
C47 C46 C58 C59 1.9(18) . . . . ?
C45 C46 C58 C59 143.7(14) . . . . ?
C47 C46 C58 C57 -143.8(10) . . . . ?
C45 C46 C58 C57 -1.9(10) . . . . ?
C56 C57 C58 C59 -6(2) . . . . ?
C44 C57 C58 C59 -146.0(13) . . . . ?
C56 C57 C58 C46 141.4(14) . . . . ?
C44 C57 C58 C46 1.9(10) . . . . ?
C46 C58 C59 C60 -135.7(13) . . . . ?
C57 C58 C59 C60 6(2) . . . . ?
C46 C58 C59 C49 -3(2) . . . . ?
C57 C58 C59 C49 138.9(12) . . . . ?
C48 C49 C59 C58 4(2) . . . . ?
C50 C49 C59 C58 -140.2(14) . . . . ?
C48 C49 C59 C60 143.1(16) . . . . ?
C50 C49 C59 C60 -0.7(15) . . . . ?
C58 C59 C60 C55 -5(2) . . . . ?
C49 C59 C60 C55 -142.1(9) . . . . ?
C58 C59 C60 C51 136.2(16) . . . . ?
C49 C59 C60 C51 -1.2(15) . . . . ?
C54 C55 C60 C59 134.4(15) . . . . ?
C56 C55 C60 C59 3.4(17) . . . . ?
C54 C55 C60 C51 -4.6(14) . . . . ?
C56 C55 C60 C51 -135.7(14) . . . . ?
C52 C51 C60 C59 -143.7(13) . . . . ?
C50 C51 C60 C59 2.5(13) . . . . ?
C52 C51 C60 C55 -0.8(15) . . . . ?
C50 C51 C60 C55 145.5(8) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.044

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

data_220117YT
_database_code_depnum_ccdc_archive 'CCDC 2270013'
loop_
_audit_author_name
_audit_author_address
'Norihito Fukui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.5(C34 H16), 0.5(C60)'
_chemical_formula_sum            'C47 H8'
_chemical_formula_weight         572.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_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.
;

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

_cell_length_a                   9.7684(2)
_cell_length_b                   17.8451(4)
_cell_length_c                   13.4530(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.000(2)
_cell_angle_gamma                90
_cell_volume                     2332.25(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    7832
_cell_measurement_theta_min      1.8910
_cell_measurement_theta_max      30.3260

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.094
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88884
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            17052
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         25.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4734
_reflns_number_gt                3762
_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0757P)²+1.3879P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4734
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1604
_refine_ls_wR_factor_gt          0.1471
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.6487(2) 0.28933(11) -0.00807(14) 0.0200(4) Uani 1 1 d . . . . .
C2 C 0.3962(2) 0.28755(13) 0.01626(15) 0.0253(5) Uani 1 1 d . . . . .
C3 C 0.8940(2) 0.28891(12) 0.02116(14) 0.0252(5) Uani 1 1 d . . . . .
H6 H 0.979555 0.314703 0.026747 0.030 Uiso 1 1 calc R U . . .
C4 C 0.5132(2) 0.33015(12) -0.01910(15) 0.0226(5) Uani 1 1 d . . . . .
H8 H 0.489710 0.346073 -0.090103 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7712(2) 0.33072(12) 0.01313(14) 0.0224(5) Uani 1 1 d . . . . .
C6 C 0.6356(2) 0.43852(11) 0.07064(15) 0.0261(5) Uani 1 1 d . . . . .
C7 C 0.7637(2) 0.41089(13) 0.04370(15) 0.0275(5) Uani 1 1 d . . . . .
C8 C 0.5161(2) 0.39651(12) 0.04825(15) 0.0267(5) Uani 1 1 d . . . . .
C9 C 0.3258(2) 0.32954(14) 0.08447(16) 0.0287(5) Uani 1 1 d . . . . .
C10 C 0.4000(2) 0.40191(13) 0.09883(16) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.4372(2) 0.32932(13) 0.46129(19) 0.0318(5) Uani 1 1 d . . . . .
C12 C 0.2412(2) 0.28928(14) 0.14283(16) 0.0345(6) Uani 1 1 d . . . . .
H7 H 0.182795 0.315516 0.183103 0.041 Uiso 1 1 calc R U . . .
C13 C 1.1103(2) 0.28908(14) 0.45541(19) 0.0347(6) Uani 1 1 d . . . . .
C14 C 0.5215(2) 0.39541(13) 0.4835(2) 0.0337(6) Uani 1 1 d . . . . .
C15 C 0.4458(2) 0.29072(14) 0.37429(18) 0.0346(6) Uani 1 1 d . . . . .
C16 C 0.4295(2) 0.28882(13) 0.55434(17) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.5826(3) 0.29094(15) 0.70959(16) 0.0351(6) Uani 1 1 d . . . . .
C18 C 0.3914(3) 0.46423(14) 0.16321(17) 0.0365(6) Uani 1 1 d . . . . .
H1 H 0.311726 0.472107 0.196715 0.044 Uiso 1 1 calc R U . . .
C19 C 0.5005(3) 0.51299(13) 0.17622(17) 0.0372(6) Uani 1 1 d . . . . .
H2 H 0.491196 0.556730 0.215186 0.045 Uiso 1 1 calc R U . . .
C20 C 0.6263(3) 0.50156(12) 0.13462(16) 0.0347(6) Uani 1 1 d . . . . .
C21 C 0.6116(3) 0.41930(13) 0.4174(2) 0.0364(6) Uani 1 1 d . . . . .
C22 C 0.8785(3) 0.45545(14) 0.06806(16) 0.0352(6) Uani 1 1 d . . . . .
H3 H 0.965357 0.440218 0.049233 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5075(2) 0.32928(14) 0.63299(18) 0.0326(6) Uani 1 1 d . . . . .
C24 C 1.1024(2) 0.32926(14) 0.5489(2) 0.0360(6) Uani 1 1 d . . . . .
C25 C 0.5651(2) 0.39549(13) 0.58970(19) 0.0339(6) Uani 1 1 d . . . . .
C26 C 0.7467(3) 0.54517(13) 0.15590(17) 0.0391(6) Uani 1 1 d . . . . .
H4 H 0.743977 0.589574 0.194600 0.047 Uiso 1 1 calc R U . . .
C27 C 0.6961(3) 0.41934(13) 0.6249(2) 0.0379(6) Uani 1 1 d . . . . .
C28 C 0.7484(3) 0.44478(13) 0.4544(2) 0.0394(6) Uani 1 1 d . . . . .
C29 C 0.9997(3) 0.31548(16) 0.70712(18) 0.0404(6) Uani 1 1 d . . . . .
C30 C 1.0316(2) 0.32959(15) 0.3764(2) 0.0383(6) Uani 1 1 d . . . . .
C31 C 0.8675(3) 0.52346(15) 0.12075(18) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.945963 0.554970 0.132093 0.051 Uiso 1 1 calc R U . . .
C32 C 0.9279(3) 0.41948(13) 0.5929(2) 0.0383(6) Uani 1 1 d . . . . .
C33 C 0.9740(3) 0.39566(14) 0.4200(2) 0.0377(6) Uani 1 1 d . . . . .
C34 C 0.7901(3) 0.44480(13) 0.5551(2) 0.0390(6) Uani 1 1 d . . . . .
C35 C 0.7632(3) 0.37895(15) 0.30505(19) 0.0415(7) Uani 1 1 d . . . . .
C36 C 1.0172(3) 0.39550(14) 0.5260(2) 0.0397(6) Uani 1 1 d . . . . .
C37 C 0.5398(3) 0.31524(15) 0.30366(17) 0.0366(6) Uani 1 1 d . . . . .
C38 C 0.7747(3) 0.37923(15) 0.70489(19) 0.0403(6) Uani 1 1 d . . . . .
C39 C 0.7199(3) 0.31645(16) 0.74659(16) 0.0387(6) Uani 1 1 d . . . . .
C40 C 0.9184(3) 0.37912(15) 0.68476(19) 0.0405(6) Uani 1 1 d . . . . .
C41 C 0.6207(3) 0.37844(15) 0.32550(19) 0.0395(6) Uani 1 1 d . . . . .
C42 C 1.0947(2) 0.29043(15) 0.63622(19) 0.0390(6) Uani 1 1 d . . . . .
C43 C 0.8426(3) 0.41934(14) 0.3841(2) 0.0413(7) Uani 1 1 d . . . . .
C44 C 0.9419(4) 0.250000 0.7497(2) 0.0416(9) Uani 1 2 d S T P . .
C45 C 0.9560(3) 0.29106(16) 0.30018(18) 0.0397(6) Uani 1 1 d . . . . .
C46 C 0.8048(4) 0.250000 0.7694(2) 0.0431(10) Uani 1 2 d S T P . .
C47 C 0.8187(3) 0.31578(17) 0.26336(17) 0.0420(7) Uani 1 1 d . . . . .
C48 C 0.5971(4) 0.250000 0.2608(2) 0.0422(9) Uani 1 2 d S T P . .
C49 C 0.7341(4) 0.250000 0.2411(2) 0.0447(10) Uani 1 2 d S T P . .


_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 C1 1.404(4) 4_565 ?
C1 C5 1.410(3) . ?
C1 C4 1.505(3) . ?
C2 C2 1.340(4) 4_565 ?
C2 C9 1.417(3) . ?
C2 C4 1.491(3) . ?
C3 C3 1.389(4) 4_565 ?
C3 C5 1.407(3) . ?
C4 C8 1.490(3) . ?
C5 C7 1.492(3) . ?
C6 C8 1.393(3) . ?
C6 C20 1.425(3) . ?
C6 C7 1.427(3) . ?
C7 C22 1.386(3) . ?
C8 C10 1.386(3) . ?
C9 C12 1.397(3) . ?
C9 C10 1.484(4) . ?
C10 C18 1.418(3) . ?
C11 C15 1.368(3) . ?
C11 C14 1.452(3) . ?
C11 C16 1.454(3) . ?
C12 C12 1.402(5) 4_565 ?
C13 C13 1.395(5) 4_565 ?
C13 C30 1.440(4) . ?
C13 C24 1.457(3) . ?
C14 C21 1.381(3) . ?
C14 C25 1.448(4) . ?
C15 C15 1.453(5) 4_565 ?
C15 C37 1.456(3) . ?
C16 C16 1.385(5) 4_565 ?
C16 C23 1.433(3) . ?
C17 C23 1.382(3) . ?
C17 C39 1.454(4) . ?
C17 C17 1.461(5) 4_565 ?
C18 C19 1.373(4) . ?
C19 C20 1.417(4) . ?
C20 C26 1.414(4) . ?
C21 C41 1.447(4) . ?
C21 C28 1.450(4) . ?
C22 C31 1.415(4) . ?
C23 C25 1.456(3) . ?
C24 C42 1.373(4) . ?
C24 C36 1.460(4) . ?
C25 C27 1.383(3) . ?
C26 C31 1.372(4) . ?
C27 C38 1.445(4) . ?
C27 C34 1.453(4) . ?
C28 C34 1.374(4) . ?
C28 C43 1.459(4) . ?
C29 C40 1.400(4) . ?
C29 C44 1.442(4) . ?
C29 C42 1.469(4) . ?
C30 C45 1.382(4) . ?
C30 C33 1.455(4) . ?
C32 C36 1.385(4) . ?
C32 C40 1.442(4) . ?
C32 C34 1.460(4) . ?
C33 C43 1.390(4) . ?
C33 C36 1.444(4) . ?
C35 C47 1.394(4) . ?
C35 C43 1.442(4) . ?
C35 C41 1.447(4) . ?
C37 C41 1.391(4) . ?
C37 C48 1.438(3) . ?
C38 C39 1.385(4) . ?
C38 C40 1.458(4) . ?
C39 C46 1.461(3) . ?
C42 C42 1.443(5) 4_565 ?
C44 C46 1.392(5) . ?
C45 C47 1.450(4) . ?
C45 C45 1.466(6) 4_565 ?
C47 C49 1.448(4) . ?
C48 C49 1.392(5) . ?

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
C1 C1 C5 121.59(12) 4_565 . ?
C1 C1 C4 118.95(11) 4_565 . ?
C5 C1 C4 119.07(19) . . ?
C2 C2 C9 121.91(13) 4_565 . ?
C2 C2 C4 120.66(12) 4_565 . ?
C9 C2 C4 112.15(19) . . ?
C3 C3 C5 122.03(12) 4_565 . ?
C8 C4 C2 100.26(17) . . ?
C8 C4 C1 111.34(17) . . ?
C2 C4 C1 114.67(18) . . ?
C3 C5 C1 115.9(2) . . ?
C3 C5 C7 123.61(19) . . ?
C1 C5 C7 119.50(19) . . ?
C8 C6 C20 116.8(2) . . ?
C8 C6 C7 119.75(19) . . ?
C20 C6 C7 122.6(2) . . ?
C22 C7 C6 116.8(2) . . ?
C22 C7 C5 123.6(2) . . ?
C6 C7 C5 118.12(19) . . ?
C10 C8 C6 124.5(2) . . ?
C10 C8 C4 112.9(2) . . ?
C6 C8 C4 121.5(2) . . ?
C12 C9 C2 116.6(2) . . ?
C12 C9 C10 133.2(2) . . ?
C2 C9 C10 106.30(19) . . ?
C8 C10 C18 117.3(2) . . ?
C8 C10 C9 106.8(2) . . ?
C18 C10 C9 134.7(2) . . ?
C15 C11 C14 120.0(2) . . ?
C15 C11 C16 120.0(2) . . ?
C14 C11 C16 107.8(2) . . ?
C9 C12 C12 120.95(14) . 4_565 ?
C13 C13 C30 120.14(15) 4_565 . ?
C13 C13 C24 119.48(14) 4_565 . ?
C30 C13 C24 108.5(2) . . ?
C21 C14 C25 119.5(2) . . ?
C21 C14 C11 120.3(2) . . ?
C25 C14 C11 107.8(2) . . ?
C11 C15 C15 120.22(14) . 4_565 ?
C11 C15 C37 120.4(2) . . ?
C15 C15 C37 107.48(15) 4_565 . ?
C16 C16 C23 120.26(14) 4_565 . ?
C16 C16 C11 119.81(14) 4_565 . ?
C23 C16 C11 108.3(2) . . ?
C23 C17 C39 120.0(2) . . ?
C23 C17 C17 119.67(15) . 4_565 ?
C39 C17 C17 108.25(15) . 4_565 ?
C19 C18 C10 118.7(2) . . ?
C18 C19 C20 123.5(2) . . ?
C26 C20 C19 125.3(2) . . ?
C26 C20 C6 116.9(2) . . ?
C19 C20 C6 117.7(2) . . ?
C14 C21 C41 119.6(2) . . ?
C14 C21 C28 120.2(2) . . ?
C41 C21 C28 108.3(2) . . ?
C7 C22 C31 120.6(3) . . ?
C17 C23 C16 120.1(2) . . ?
C17 C23 C25 120.1(2) . . ?
C16 C23 C25 108.1(2) . . ?
C42 C24 C13 120.2(2) . . ?
C42 C24 C36 120.6(2) . . ?
C13 C24 C36 107.2(2) . . ?
C27 C25 C14 120.2(2) . . ?
C27 C25 C23 119.7(2) . . ?
C14 C25 C23 107.9(2) . . ?
C31 C26 C20 120.1(2) . . ?
C25 C27 C38 120.2(2) . . ?
C25 C27 C34 120.0(2) . . ?
C38 C27 C34 108.3(2) . . ?
C34 C28 C21 120.4(2) . . ?
C34 C28 C43 119.9(2) . . ?
C21 C28 C43 107.5(2) . . ?
C40 C29 C44 120.4(3) . . ?
C40 C29 C42 119.3(2) . . ?
C44 C29 C42 108.2(2) . . ?
C45 C30 C13 120.0(2) . . ?
C45 C30 C33 120.2(2) . . ?
C13 C30 C33 108.0(2) . . ?
C26 C31 C22 121.9(2) . . ?
C36 C32 C40 120.3(2) . . ?
C36 C32 C34 119.3(2) . . ?
C40 C32 C34 108.3(2) . . ?
C43 C33 C36 120.5(2) . . ?
C43 C33 C30 119.2(2) . . ?
C36 C33 C30 108.1(2) . . ?
C28 C34 C27 119.7(2) . . ?
C28 C34 C32 120.7(2) . . ?
C27 C34 C32 107.5(2) . . ?
C47 C35 C43 120.0(2) . . ?
C47 C35 C41 119.6(3) . . ?
C43 C35 C41 108.5(2) . . ?
C32 C36 C33 120.2(2) . . ?
C32 C36 C24 119.8(3) . . ?
C33 C36 C24 108.1(2) . . ?
C41 C37 C48 120.3(3) . . ?
C41 C37 C15 119.3(2) . . ?
C48 C37 C15 108.5(2) . . ?
C39 C38 C27 120.3(2) . . ?
C39 C38 C40 119.6(3) . . ?
C27 C38 C40 108.0(2) . . ?
C38 C39 C17 119.7(2) . . ?
C38 C39 C46 120.5(3) . . ?
C17 C39 C46 107.5(2) . . ?
C29 C40 C32 120.2(2) . . ?
C29 C40 C38 119.8(3) . . ?
C32 C40 C38 107.9(2) . . ?
C37 C41 C21 120.3(2) . . ?
C37 C41 C35 120.1(3) . . ?
C21 C41 C35 107.8(2) . . ?
C24 C42 C42 120.32(15) . 4_565 ?
C24 C42 C29 119.8(2) . . ?
C42 C42 C29 107.72(15) 4_565 . ?
C33 C43 C35 120.7(2) . . ?
C33 C43 C28 119.5(3) . . ?
C35 C43 C28 107.9(2) . . ?
C46 C44 C29 120.02(19) . . ?
C46 C44 C29 120.02(19) . 4_565 ?
C29 C44 C29 108.2(3) . 4_565 ?
C30 C45 C47 120.4(2) . . ?
C30 C45 C45 119.84(16) . 4_565 ?
C47 C45 C45 107.71(17) . 4_565 ?
C44 C46 C39 119.73(18) . . ?
C44 C46 C39 119.73(18) . 4_565 ?
C39 C46 C39 108.5(3) . 4_565 ?
C35 C47 C49 120.1(3) . . ?
C35 C47 C45 119.6(3) . . ?
C49 C47 C45 108.1(3) . . ?
C49 C48 C37 119.92(19) . . ?
C49 C48 C37 119.92(19) . 4_565 ?
C37 C48 C37 108.1(3) . 4_565 ?
C48 C49 C47 119.96(19) . . ?
C48 C49 C47 119.96(19) . 4_565 ?
C47 C49 C47 108.3(3) . 4_565 ?

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
C2 C2 C4 C8 -146.30(11) 4_565 . . . ?
C9 C2 C4 C8 8.5(2) . . . . ?
C2 C2 C4 C1 -27.0(2) 4_565 . . . ?
C9 C2 C4 C1 127.84(19) . . . . ?
C1 C1 C4 C8 139.41(13) 4_565 . . . ?
C5 C1 C4 C8 -33.6(2) . . . . ?
C1 C1 C4 C2 26.46(19) 4_565 . . . ?
C5 C1 C4 C2 -146.50(18) . . . . ?
C3 C3 C5 C1 -8.0(2) 4_565 . . . ?
C3 C3 C5 C7 160.36(14) 4_565 . . . ?
C1 C1 C5 C3 8.0(2) 4_565 . . . ?
C4 C1 C5 C3 -179.23(17) . . . . ?
C1 C1 C5 C7 -160.90(12) 4_565 . . . ?
C4 C1 C5 C7 11.9(3) . . . . ?
C8 C6 C7 C22 179.95(19) . . . . ?
C20 C6 C7 C22 -10.9(3) . . . . ?
C8 C6 C7 C5 -13.4(3) . . . . ?
C20 C6 C7 C5 155.72(19) . . . . ?
C3 C5 C7 C22 10.5(3) . . . . ?
C1 C5 C7 C22 178.54(19) . . . . ?
C3 C5 C7 C6 -155.1(2) . . . . ?
C1 C5 C7 C6 12.9(3) . . . . ?
C20 C6 C8 C10 -14.0(3) . . . . ?
C7 C6 C8 C10 155.8(2) . . . . ?
C20 C6 C8 C4 179.04(18) . . . . ?
C7 C6 C8 C4 -11.2(3) . . . . ?
C2 C4 C8 C10 -12.7(2) . . . . ?
C1 C4 C8 C10 -134.42(19) . . . . ?
C2 C4 C8 C6 155.67(19) . . . . ?
C1 C4 C8 C6 33.9(3) . . . . ?
C2 C2 C9 C12 -8.3(2) 4_565 . . . ?
C4 C2 C9 C12 -162.73(18) . . . . ?
C2 C2 C9 C10 152.39(11) 4_565 . . . ?
C4 C2 C9 C10 -2.0(2) . . . . ?
C6 C8 C10 C18 13.5(3) . . . . ?
C4 C8 C10 C18 -178.59(18) . . . . ?
C6 C8 C10 C9 -155.8(2) . . . . ?
C4 C8 C10 C9 12.1(2) . . . . ?
C12 C9 C10 C8 150.1(2) . . . . ?
C2 C9 C10 C8 -6.0(2) . . . . ?
C12 C9 C10 C18 -16.5(4) . . . . ?
C2 C9 C10 C18 -172.5(2) . . . . ?
C2 C9 C12 C12 8.2(2) . . . 4_565 ?
C10 C9 C12 C12 -146.0(2) . . . 4_565 ?
C15 C11 C14 C21 -0.5(3) . . . . ?
C16 C11 C14 C21 141.8(2) . . . . ?
C15 C11 C14 C25 -142.5(2) . . . . ?
C16 C11 C14 C25 -0.1(2) . . . . ?
C14 C11 C15 C15 138.53(17) . . . 4_565 ?
C16 C11 C15 C15 0.7(2) . . . 4_565 ?
C14 C11 C15 C37 0.3(3) . . . . ?
C16 C11 C15 C37 -137.5(2) . . . . ?
C15 C11 C16 C16 -0.7(2) . . . 4_565 ?
C14 C11 C16 C16 -143.06(13) . . . 4_565 ?
C15 C11 C16 C23 142.6(2) . . . . ?
C14 C11 C16 C23 0.2(2) . . . . ?
C8 C10 C18 C19 -3.6(3) . . . . ?
C9 C10 C18 C19 161.9(2) . . . . ?
C10 C18 C19 C20 -4.9(3) . . . . ?
C18 C19 C20 C26 -171.8(2) . . . . ?
C18 C19 C20 C6 4.3(3) . . . . ?
C8 C6 C20 C26 -178.79(19) . . . . ?
C7 C6 C20 C26 11.7(3) . . . . ?
C8 C6 C20 C19 4.8(3) . . . . ?
C7 C6 C20 C19 -164.7(2) . . . . ?
C25 C14 C21 C41 138.1(2) . . . . ?
C11 C14 C21 C41 0.5(3) . . . . ?
C25 C14 C21 C28 -0.5(3) . . . . ?
C11 C14 C21 C28 -138.0(2) . . . . ?
C6 C7 C22 C31 2.5(3) . . . . ?
C5 C7 C22 C31 -163.4(2) . . . . ?
C39 C17 C23 C16 138.4(2) . . . . ?
C17 C17 C23 C16 0.3(2) 4_565 . . . ?
C39 C17 C23 C25 -0.4(3) . . . . ?
C17 C17 C23 C25 -138.50(16) 4_565 . . . ?
C16 C16 C23 C17 -0.3(2) 4_565 . . . ?
C11 C16 C23 C17 -143.4(2) . . . . ?
C16 C16 C23 C25 142.87(13) 4_565 . . . ?
C11 C16 C23 C25 -0.2(2) . . . . ?
C13 C13 C24 C42 -0.1(3) 4_565 . . . ?
C30 C13 C24 C42 142.8(2) . . . . ?
C13 C13 C24 C36 -142.97(14) 4_565 . . . ?
C30 C13 C24 C36 0.0(3) . . . . ?
C21 C14 C25 C27 0.0(3) . . . . ?
C11 C14 C25 C27 142.3(2) . . . . ?
C21 C14 C25 C23 -142.3(2) . . . . ?
C11 C14 C25 C23 0.0(2) . . . . ?
C17 C23 C25 C27 0.7(3) . . . . ?
C16 C23 C25 C27 -142.4(2) . . . . ?
C17 C23 C25 C14 143.2(2) . . . . ?
C16 C23 C25 C14 0.1(2) . . . . ?
C19 C20 C26 C31 172.0(2) . . . . ?
C6 C20 C26 C31 -4.1(3) . . . . ?
C14 C25 C27 C38 -138.6(2) . . . . ?
C23 C25 C27 C38 -0.7(3) . . . . ?
C14 C25 C27 C34 0.3(3) . . . . ?
C23 C25 C27 C34 138.3(2) . . . . ?
C14 C21 C28 C34 0.6(4) . . . . ?
C41 C21 C28 C34 -142.1(2) . . . . ?
C14 C21 C28 C43 142.8(2) . . . . ?
C41 C21 C28 C43 0.1(3) . . . . ?
C13 C13 C30 C45 -0.2(3) 4_565 . . . ?
C24 C13 C30 C45 -142.8(2) . . . . ?
C13 C13 C30 C33 142.80(14) 4_565 . . . ?
C24 C13 C30 C33 0.2(3) . . . . ?
C20 C26 C31 C22 -3.9(4) . . . . ?
C7 C22 C31 C26 4.8(4) . . . . ?
C45 C30 C33 C43 0.1(3) . . . . ?
C13 C30 C33 C43 -142.8(2) . . . . ?
C45 C30 C33 C36 142.7(2) . . . . ?
C13 C30 C33 C36 -0.2(3) . . . . ?
C21 C28 C34 C27 -0.2(3) . . . . ?
C43 C28 C34 C27 -137.9(2) . . . . ?
C21 C28 C34 C32 137.6(2) . . . . ?
C43 C28 C34 C32 -0.1(3) . . . . ?
C25 C27 C34 C28 -0.2(3) . . . . ?
C38 C27 C34 C28 143.0(2) . . . . ?
C25 C27 C34 C32 -143.0(2) . . . . ?
C38 C27 C34 C32 0.3(3) . . . . ?
C36 C32 C34 C28 0.2(3) . . . . ?
C40 C32 C34 C28 -142.4(2) . . . . ?
C36 C32 C34 C27 142.5(2) . . . . ?
C40 C32 C34 C27 -0.1(3) . . . . ?
C40 C32 C36 C33 138.1(2) . . . . ?
C34 C32 C36 C33 0.0(3) . . . . ?
C40 C32 C36 C24 -0.3(3) . . . . ?
C34 C32 C36 C24 -138.4(2) . . . . ?
C43 C33 C36 C32 -0.4(3) . . . . ?
C30 C33 C36 C32 -142.5(2) . . . . ?
C43 C33 C36 C24 142.2(2) . . . . ?
C30 C33 C36 C24 0.2(3) . . . . ?
C42 C24 C36 C32 0.1(3) . . . . ?
C13 C24 C36 C32 142.8(2) . . . . ?
C42 C24 C36 C33 -142.8(2) . . . . ?
C13 C24 C36 C33 -0.1(3) . . . . ?
C11 C15 C37 C41 -0.1(3) . . . . ?
C15 C15 C37 C41 -142.95(18) 4_565 . . . ?
C11 C15 C37 C48 142.8(2) . . . . ?
C15 C15 C37 C48 -0.1(2) 4_565 . . . ?
C25 C27 C38 C39 0.4(3) . . . . ?
C34 C27 C38 C39 -142.8(2) . . . . ?
C25 C27 C38 C40 142.8(2) . . . . ?
C34 C27 C38 C40 -0.4(3) . . . . ?
C27 C38 C39 C17 -0.1(3) . . . . ?
C40 C38 C39 C17 -138.2(2) . . . . ?
C27 C38 C39 C46 137.5(2) . . . . ?
C40 C38 C39 C46 -0.7(3) . . . . ?
C23 C17 C39 C38 0.1(3) . . . . ?
C17 C17 C39 C38 142.42(19) 4_565 . . . ?
C23 C17 C39 C46 -142.3(2) . . . . ?
C17 C17 C39 C46 0.0(2) 4_565 . . . ?
C44 C29 C40 C32 -137.9(3) . . . . ?
C42 C29 C40 C32 0.1(3) . . . . ?
C44 C29 C40 C38 0.2(4) . . . . ?
C42 C29 C40 C38 138.2(2) . . . . ?
C36 C32 C40 C29 0.2(3) . . . . ?
C34 C32 C40 C29 142.3(2) . . . . ?
C36 C32 C40 C38 -142.3(2) . . . . ?
C34 C32 C40 C38 -0.1(3) . . . . ?
C39 C38 C40 C29 0.4(3) . . . . ?
C27 C38 C40 C29 -142.3(2) . . . . ?
C39 C38 C40 C32 143.1(2) . . . . ?
C27 C38 C40 C32 0.3(3) . . . . ?
C48 C37 C41 C21 -138.4(3) . . . . ?
C15 C37 C41 C21 0.1(3) . . . . ?
C48 C37 C41 C35 0.1(3) . . . . ?
C15 C37 C41 C35 138.6(2) . . . . ?
C14 C21 C41 C37 -0.3(3) . . . . ?
C28 C21 C41 C37 142.6(2) . . . . ?
C14 C21 C41 C35 -143.3(2) . . . . ?
C28 C21 C41 C35 -0.3(3) . . . . ?
C47 C35 C41 C37 0.0(3) . . . . ?
C43 C35 C41 C37 -142.6(2) . . . . ?
C47 C35 C41 C21 143.1(2) . . . . ?
C43 C35 C41 C21 0.4(3) . . . . ?
C13 C24 C42 C42 0.1(3) . . . 4_565 ?
C36 C24 C42 C42 138.06(18) . . . 4_565 ?
C13 C24 C42 C29 -137.7(2) . . . . ?
C36 C24 C42 C29 0.2(3) . . . . ?
C40 C29 C42 C24 -0.3(3) . . . . ?
C44 C29 C42 C24 142.3(2) . . . . ?
C40 C29 C42 C42 -142.85(18) . . . 4_565 ?
C44 C29 C42 C42 -0.2(2) . . . 4_565 ?
C36 C33 C43 C35 -137.6(2) . . . . ?
C30 C33 C43 C35 0.3(3) . . . . ?
C36 C33 C43 C28 0.6(3) . . . . ?
C30 C33 C43 C28 138.5(2) . . . . ?
C47 C35 C43 C33 -0.5(3) . . . . ?
C41 C35 C43 C33 142.0(2) . . . . ?
C47 C35 C43 C28 -142.8(2) . . . . ?
C41 C35 C43 C28 -0.4(3) . . . . ?
C34 C28 C43 C33 -0.3(3) . . . . ?
C21 C28 C43 C33 -142.8(2) . . . . ?
C34 C28 C43 C35 142.6(2) . . . . ?
C21 C28 C43 C35 0.2(3) . . . . ?
C40 C29 C44 C46 -0.5(4) . . . . ?
C42 C29 C44 C46 -142.7(3) . . . . ?
C40 C29 C44 C29 142.5(2) . . . 4_565 ?
C42 C29 C44 C29 0.4(3) . . . 4_565 ?
C13 C30 C45 C47 138.1(2) . . . . ?
C33 C30 C45 C47 -0.4(3) . . . . ?
C13 C30 C45 C45 0.2(2) . . . 4_565 ?
C33 C30 C45 C45 -138.31(17) . . . 4_565 ?
C29 C44 C46 C39 0.2(4) . . . . ?
C29 C44 C46 C39 -138.5(2) 4_565 . . . ?
C29 C44 C46 C39 138.5(2) . . . 4_565 ?
C29 C44 C46 C39 -0.2(4) 4_565 . . 4_565 ?
C38 C39 C46 C44 0.4(4) . . . . ?
C17 C39 C46 C44 142.5(3) . . . . ?
C38 C39 C46 C39 -142.1(2) . . . 4_565 ?
C17 C39 C46 C39 0.0(3) . . . 4_565 ?
C43 C35 C47 C49 138.1(3) . . . . ?
C41 C35 C47 C49 -0.2(4) . . . . ?
C43 C35 C47 C45 0.1(3) . . . . ?
C41 C35 C47 C45 -138.2(2) . . . . ?
C30 C45 C47 C35 0.3(3) . . . . ?
C45 C45 C47 C35 142.67(19) 4_565 . . . ?
C30 C45 C47 C49 -142.2(3) . . . . ?
C45 C45 C47 C49 0.2(2) 4_565 . . . ?
C41 C37 C48 C49 0.0(4) . . . . ?
C15 C37 C48 C49 -142.4(3) . . . . ?
C41 C37 C48 C37 142.5(2) . . . 4_565 ?
C15 C37 C48 C37 0.1(3) . . . 4_565 ?
C37 C48 C49 C47 -0.2(4) . . . . ?
C37 C48 C49 C47 -138.4(2) 4_565 . . . ?
C37 C48 C49 C47 138.4(2) . . . 4_565 ?
C37 C48 C49 C47 0.2(4) 4_565 . . 4_565 ?
C35 C47 C49 C48 0.3(4) . . . . ?
C45 C47 C49 C48 142.6(3) . . . . ?
C35 C47 C49 C47 -142.5(2) . . . 4_565 ?
C45 C47 C49 C47 -0.3(4) . . . 4_565 ?

_refine_diff_density_max         0.407
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_ydkr_a
_database_code_depnum_ccdc_archive 'CCDC 2270014'
loop_
_audit_author_name
_audit_author_address
'Norihito Fukui'
;Nagoya University
Japan
;
_audit_update_record             
;
2023-06-14 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H20'
_chemical_formula_sum            'C36 H20'
_chemical_formula_weight         452.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'

_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.
;

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

_cell_length_a                   26.9226(9)
_cell_length_b                   23.7598(8)
_cell_length_c                   6.8227(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4364.3(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5707
_cell_measurement_theta_min      1.8680
_cell_measurement_theta_max      29.0270

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.078
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.84130
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            19703
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.714
_diffrn_reflns_theta_max         29.974
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6081
_reflns_number_gt                4527
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_max     0.922
_reflns_Friedel_fraction_full    0.997

_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       'RIGAKU CrystalClear'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0786P)²+1.3465P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1364 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.6(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6081
_refine_ls_number_parameters     325
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0653
_refine_ls_wR_factor_ref         0.1655
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.64729(11) 0.84461(13) 0.4725(5) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.69849(11) 0.85079(14) 0.4591(5) 0.0332(7) Uani 1 1 d . . . . .
C3 C 0.71937(12) 0.89813(14) 0.5549(6) 0.0397(8) Uani 1 1 d . . . . .
H1 H 0.754071 0.905026 0.547068 0.048 Uiso 1 1 calc R U . . .
C4 C 0.68924(13) 0.93409(14) 0.6593(6) 0.0407(8) Uani 1 1 d . . . . .
H2 H 0.703369 0.967303 0.713140 0.049 Uiso 1 1 calc R U . . .
C5 C 0.63759(13) 0.92349(14) 0.6898(5) 0.0366(8) Uani 1 1 d . . . . .
C6 C 0.61694(11) 0.87519(13) 0.6002(5) 0.0309(7) Uani 1 1 d . . . . .
C7 C 0.56923(11) 0.85268(13) 0.6556(5) 0.0309(7) Uani 1 1 d . . . . .
C8 C 0.54007(12) 0.88591(14) 0.7742(5) 0.0360(8) Uani 1 1 d . . . . .
H3 H 0.507956 0.873223 0.811310 0.043 Uiso 1 1 calc R U . . .
C9 C 0.55733(14) 0.93869(14) 0.8415(6) 0.0421(8) Uani 1 1 d . . . . .
H4 H 0.535360 0.962466 0.912358 0.051 Uiso 1 1 calc R U . . .
C10 C 0.60535(14) 0.95651(15) 0.8067(5) 0.0426(9) Uani 1 1 d . . . . .
H5 H 0.616759 0.990951 0.861308 0.051 Uiso 1 1 calc R U . . .
C11 C 0.62770(11) 0.79541(13) 0.3584(5) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.65366(11) 0.62515(13) 0.4625(5) 0.0318(7) Uani 1 1 d . . . . .
C13 C 0.70519(12) 0.62272(14) 0.4466(5) 0.0344(7) Uani 1 1 d . . . . .
C14 C 0.72905(12) 0.57636(15) 0.5356(5) 0.0385(8) Uani 1 1 d . . . . .
H6 H 0.764059 0.572176 0.525966 0.046 Uiso 1 1 calc R U . . .
C15 C 0.70125(13) 0.53727(14) 0.6365(5) 0.0396(8) Uani 1 1 d . . . . .
H7 H 0.717247 0.504337 0.683883 0.047 Uiso 1 1 calc R U . . .
C16 C 0.64933(13) 0.54418(14) 0.6727(5) 0.0369(8) Uani 1 1 d . . . . .
C17 C 0.62579(12) 0.59163(13) 0.5881(5) 0.0337(7) Uani 1 1 d . . . . .
C18 C 0.57730(11) 0.61053(13) 0.6476(5) 0.0316(7) Uani 1 1 d . . . . .
C19 C 0.55049(13) 0.57398(14) 0.7658(5) 0.0380(8) Uani 1 1 d . . . . .
H8 H 0.517576 0.583562 0.803287 0.046 Uiso 1 1 calc R U . . .
C20 C 0.57138(14) 0.52267(15) 0.8315(6) 0.0429(9) Uani 1 1 d . . . . .
H9 H 0.551568 0.497553 0.906480 0.052 Uiso 1 1 calc R U . . .
C21 C 0.61984(14) 0.50830(15) 0.7891(5) 0.0431(9) Uani 1 1 d . . . . .
H10 H 0.633364 0.474186 0.838309 0.052 Uiso 1 1 calc R U . . .
C22 C 0.63100(11) 0.67335(13) 0.3534(5) 0.0292(7) Uani 1 1 d . . . . .
C23 C 0.67549(11) 0.76472(13) 0.3240(4) 0.0296(7) Uani 1 1 d . . . . .
C24 C 0.71786(11) 0.79751(14) 0.3702(5) 0.0322(7) Uani 1 1 d . . . . .
C25 C 0.76358(11) 0.76878(14) 0.3782(5) 0.0354(8) Uani 1 1 d . . . . .
H11 H 0.793645 0.789576 0.386650 0.042 Uiso 1 1 calc R U . . .
C26 C 0.76519(11) 0.70991(15) 0.3739(5) 0.0356(7) Uani 1 1 d . . . . .
H12 H 0.796367 0.691226 0.378478 0.043 Uiso 1 1 calc R U . . .
C27 C 0.72144(11) 0.67820(14) 0.3630(5) 0.0331(7) Uani 1 1 d . . . . .
C28 C 0.67733(11) 0.70800(14) 0.3213(4) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.60274(11) 0.81604(14) 0.1667(5) 0.0346(7) Uani 1 1 d . . . . .
H15 H 0.571776 0.835726 0.198433 0.052 Uiso 1 1 calc R U . . .
H16 H 0.625225 0.841783 0.097981 0.052 Uiso 1 1 calc R U . . .
H17 H 0.595436 0.783666 0.082533 0.052 Uiso 1 1 calc R U . . .
C30 C 0.59193(11) 0.76215(12) 0.4852(5) 0.0276(6) Uani 1 1 d . . . . .
C31 C 0.59385(10) 0.70324(13) 0.4833(4) 0.0276(6) Uani 1 1 d . . . . .
C32 C 0.56478(11) 0.67102(13) 0.6140(5) 0.0284(6) Uani 1 1 d . . . . .
C33 C 0.53094(11) 0.70008(13) 0.7327(5) 0.0309(7) Uani 1 1 d . . . . .
H13 H 0.508915 0.679373 0.814090 0.037 Uiso 1 1 calc R U . . .
C34 C 0.52887(11) 0.75860(13) 0.7340(5) 0.0291(7) Uani 1 1 d . . . . .
H14 H 0.505235 0.776936 0.815282 0.035 Uiso 1 1 calc R U . . .
C35 C 0.56107(11) 0.79127(13) 0.6173(5) 0.0283(6) Uani 1 1 d . . . . .
C36 C 0.60661(11) 0.65251(15) 0.1605(5) 0.0359(7) Uani 1 1 d . . . . .
H18 H 0.591965 0.684542 0.090936 0.054 Uiso 1 1 calc R U . . .
H19 H 0.631861 0.634760 0.077587 0.054 Uiso 1 1 calc R U . . .
H20 H 0.580588 0.625050 0.191334 0.054 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.389(4) . ?
C1 C6 1.398(4) . ?
C1 C11 1.500(4) . ?
C2 C3 1.417(5) . ?
C2 C24 1.498(5) . ?
C3 C4 1.377(5) . ?
C4 C5 1.428(5) . ?
C5 C6 1.414(4) . ?
C5 C10 1.416(5) . ?
C6 C7 1.442(4) . ?
C7 C8 1.376(4) . ?
C7 C35 1.498(4) . ?
C8 C9 1.414(5) . ?
C9 C10 1.381(5) . ?
C11 C23 1.497(4) . ?
C11 C30 1.516(4) . ?
C11 C29 1.550(4) . ?
C12 C17 1.390(5) . ?
C12 C13 1.393(4) . ?
C12 C22 1.496(4) . ?
C13 C14 1.412(5) . ?
C13 C27 1.501(5) . ?
C14 C15 1.377(5) . ?
C15 C16 1.429(5) . ?
C16 C21 1.410(5) . ?
C16 C17 1.416(4) . ?
C17 C18 1.439(4) . ?
C18 C19 1.388(5) . ?
C18 C32 1.494(4) . ?
C19 C20 1.415(5) . ?
C20 C21 1.379(5) . ?
C22 C28 1.510(4) . ?
C22 C31 1.514(4) . ?
C22 C36 1.552(4) . ?
C23 C28 1.349(5) . ?
C23 C24 1.417(4) . ?
C24 C25 1.409(4) . ?
C25 C26 1.400(5) . ?
C26 C27 1.400(4) . ?
C27 C28 1.412(4) . ?
C30 C31 1.401(4) . ?
C30 C35 1.408(4) . ?
C31 C32 1.412(4) . ?
C32 C33 1.401(4) . ?
C33 C34 1.391(4) . ?
C34 C35 1.410(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 124.5(3) . . ?
C2 C1 C11 113.4(3) . . ?
C6 C1 C11 121.5(3) . . ?
C1 C2 C3 116.6(3) . . ?
C1 C2 C24 106.4(3) . . ?
C3 C2 C24 136.0(3) . . ?
C4 C3 C2 119.8(3) . . ?
C3 C4 C5 122.7(3) . . ?
C6 C5 C10 116.9(3) . . ?
C6 C5 C4 117.6(3) . . ?
C10 C5 C4 125.5(3) . . ?
C1 C6 C5 117.5(3) . . ?
C1 C6 C7 119.4(3) . . ?
C5 C6 C7 122.5(3) . . ?
C8 C7 C6 116.7(3) . . ?
C8 C7 C35 125.3(3) . . ?
C6 C7 C35 116.5(3) . . ?
C7 C8 C9 120.8(3) . . ?
C10 C9 C8 121.6(3) . . ?
C9 C10 C5 120.1(3) . . ?
C23 C11 C1 99.1(2) . . ?
C23 C11 C30 112.4(2) . . ?
C1 C11 C30 109.5(3) . . ?
C23 C11 C29 113.2(3) . . ?
C1 C11 C29 110.1(3) . . ?
C30 C11 C29 111.7(2) . . ?
C17 C12 C13 124.2(3) . . ?
C17 C12 C22 121.7(3) . . ?
C13 C12 C22 113.5(3) . . ?
C12 C13 C14 116.9(3) . . ?
C12 C13 C27 106.5(3) . . ?
C14 C13 C27 135.7(3) . . ?
C15 C14 C13 119.6(3) . . ?
C14 C15 C16 122.7(3) . . ?
C21 C16 C17 117.3(3) . . ?
C21 C16 C15 125.4(3) . . ?
C17 C16 C15 117.3(3) . . ?
C12 C17 C16 117.8(3) . . ?
C12 C17 C18 119.0(3) . . ?
C16 C17 C18 122.6(3) . . ?
C19 C18 C17 116.2(3) . . ?
C19 C18 C32 125.0(3) . . ?
C17 C18 C32 117.5(3) . . ?
C18 C19 C20 121.1(3) . . ?
C21 C20 C19 121.5(3) . . ?
C20 C21 C16 120.1(3) . . ?
C12 C22 C28 98.8(2) . . ?
C12 C22 C31 109.7(3) . . ?
C28 C22 C31 112.0(2) . . ?
C12 C22 C36 110.5(3) . . ?
C28 C22 C36 113.6(3) . . ?
C31 C22 C36 111.5(2) . . ?
C28 C23 C24 121.5(3) . . ?
C28 C23 C11 121.4(3) . . ?
C24 C23 C11 112.9(3) . . ?
C25 C24 C23 116.5(3) . . ?
C25 C24 C2 134.3(3) . . ?
C23 C24 C2 105.9(3) . . ?
C26 C25 C24 120.7(3) . . ?
C25 C26 C27 120.9(3) . . ?
C26 C27 C28 116.6(3) . . ?
C26 C27 C13 134.2(3) . . ?
C28 C27 C13 105.8(3) . . ?
C23 C28 C27 122.0(3) . . ?
C23 C28 C22 120.8(3) . . ?
C27 C28 C22 113.1(3) . . ?
C31 C30 C35 121.2(3) . . ?
C31 C30 C11 119.5(3) . . ?
C35 C30 C11 118.9(3) . . ?
C30 C31 C32 121.0(3) . . ?
C30 C31 C22 119.9(3) . . ?
C32 C31 C22 118.8(3) . . ?
C33 C32 C31 117.3(3) . . ?
C33 C32 C18 122.2(3) . . ?
C31 C32 C18 119.6(3) . . ?
C34 C33 C32 121.5(3) . . ?
C33 C34 C35 121.5(3) . . ?
C30 C35 C34 117.0(3) . . ?
C30 C35 C7 120.2(3) . . ?
C34 C35 C7 121.9(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
C6 C1 C2 C3 -12.1(5) . . . . ?
C11 C1 C2 C3 176.8(3) . . . . ?
C6 C1 C2 C24 158.4(3) . . . . ?
C11 C1 C2 C24 -12.7(4) . . . . ?
C1 C2 C3 C4 1.9(5) . . . . ?
C24 C2 C3 C4 -164.9(4) . . . . ?
C2 C3 C4 C5 5.3(5) . . . . ?
C3 C4 C5 C6 -3.0(5) . . . . ?
C3 C4 C5 C10 175.3(3) . . . . ?
C2 C1 C6 C5 14.3(5) . . . . ?
C11 C1 C6 C5 -175.2(3) . . . . ?
C2 C1 C6 C7 -157.3(3) . . . . ?
C11 C1 C6 C7 13.2(4) . . . . ?
C10 C5 C6 C1 175.3(3) . . . . ?
C4 C5 C6 C1 -6.3(5) . . . . ?
C10 C5 C6 C7 -13.4(5) . . . . ?
C4 C5 C6 C7 165.0(3) . . . . ?
C1 C6 C7 C8 -177.1(3) . . . . ?
C5 C6 C7 C8 11.8(5) . . . . ?
C1 C6 C7 C35 16.3(4) . . . . ?
C5 C6 C7 C35 -154.9(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
C35 C7 C8 C9 163.6(3) . . . . ?
C7 C8 C9 C10 -6.2(5) . . . . ?
C8 C9 C10 C5 4.4(6) . . . . ?
C6 C5 C10 C9 5.1(5) . . . . ?
C4 C5 C10 C9 -173.2(4) . . . . ?
C2 C1 C11 C23 15.2(3) . . . . ?
C6 C1 C11 C23 -156.2(3) . . . . ?
C2 C1 C11 C30 133.0(3) . . . . ?
C6 C1 C11 C30 -38.4(4) . . . . ?
C2 C1 C11 C29 -103.7(3) . . . . ?
C6 C1 C11 C29 84.8(3) . . . . ?
C17 C12 C13 C14 12.5(5) . . . . ?
C22 C12 C13 C14 -176.2(3) . . . . ?
C17 C12 C13 C27 -158.0(3) . . . . ?
C22 C12 C13 C27 13.4(4) . . . . ?
C12 C13 C14 C15 -1.7(5) . . . . ?
C27 C13 C14 C15 165.1(4) . . . . ?
C13 C14 C15 C16 -6.4(5) . . . . ?
C14 C15 C16 C21 -174.2(3) . . . . ?
C14 C15 C16 C17 4.5(5) . . . . ?
C13 C12 C17 C16 -14.4(5) . . . . ?
C22 C12 C17 C16 174.9(3) . . . . ?
C13 C12 C17 C18 157.0(3) . . . . ?
C22 C12 C17 C18 -13.6(5) . . . . ?
C21 C16 C17 C12 -175.7(3) . . . . ?
C15 C16 C17 C12 5.5(5) . . . . ?
C21 C16 C17 C18 13.2(5) . . . . ?
C15 C16 C17 C18 -165.6(3) . . . . ?
C12 C17 C18 C19 177.2(3) . . . . ?
C16 C17 C18 C19 -11.9(5) . . . . ?
C12 C17 C18 C32 -15.4(4) . . . . ?
C16 C17 C18 C32 155.6(3) . . . . ?
C17 C18 C19 C20 3.4(5) . . . . ?
C32 C18 C19 C20 -163.0(3) . . . . ?
C18 C19 C20 C21 3.3(6) . . . . ?
C19 C20 C21 C16 -2.0(6) . . . . ?
C17 C16 C21 C20 -5.9(5) . . . . ?
C15 C16 C21 C20 172.7(3) . . . . ?
C17 C12 C22 C28 155.8(3) . . . . ?
C13 C12 C22 C28 -15.7(3) . . . . ?
C17 C12 C22 C31 38.6(4) . . . . ?
C13 C12 C22 C31 -133.0(3) . . . . ?
C17 C12 C22 C36 -84.8(4) . . . . ?
C13 C12 C22 C36 103.7(3) . . . . ?
C1 C11 C23 C28 145.0(3) . . . . ?
C30 C11 C23 C28 29.4(4) . . . . ?
C29 C11 C23 C28 -98.4(3) . . . . ?
C1 C11 C23 C24 -12.3(3) . . . . ?
C30 C11 C23 C24 -127.9(3) . . . . ?
C29 C11 C23 C24 104.3(3) . . . . ?
C28 C23 C24 C25 11.0(5) . . . . ?
C11 C23 C24 C25 168.2(3) . . . . ?
C28 C23 C24 C2 -151.4(3) . . . . ?
C11 C23 C24 C2 5.8(4) . . . . ?
C1 C2 C24 C25 -153.7(4) . . . . ?
C3 C2 C24 C25 14.0(7) . . . . ?
C1 C2 C24 C23 4.1(4) . . . . ?
C3 C2 C24 C23 171.8(4) . . . . ?
C23 C24 C25 C26 -10.5(5) . . . . ?
C2 C24 C25 C26 145.5(4) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 C28 11.1(5) . . . . ?
C25 C26 C27 C13 -144.8(4) . . . . ?
C12 C13 C27 C26 153.3(4) . . . . ?
C14 C13 C27 C26 -14.5(7) . . . . ?
C12 C13 C27 C28 -4.4(4) . . . . ?
C14 C13 C27 C28 -172.2(4) . . . . ?
C24 C23 C28 C27 -0.4(5) . . . . ?
C11 C23 C28 C27 -155.7(3) . . . . ?
C24 C23 C28 C22 155.2(3) . . . . ?
C11 C23 C28 C22 -0.1(5) . . . . ?
C26 C27 C28 C23 -10.8(5) . . . . ?
C13 C27 C28 C23 151.5(3) . . . . ?
C26 C27 C28 C22 -168.1(3) . . . . ?
C13 C27 C28 C22 -5.8(4) . . . . ?
C12 C22 C28 C23 -145.0(3) . . . . ?
C31 C22 C28 C23 -29.5(4) . . . . ?
C36 C22 C28 C23 98.0(3) . . . . ?
C12 C22 C28 C27 12.6(3) . . . . ?
C31 C22 C28 C27 128.1(3) . . . . ?
C36 C22 C28 C27 -104.4(3) . . . . ?
C23 C11 C30 C31 -28.5(4) . . . . ?
C1 C11 C30 C31 -137.6(3) . . . . ?
C29 C11 C30 C31 100.1(3) . . . . ?
C23 C11 C30 C35 144.9(3) . . . . ?
C1 C11 C30 C35 35.8(4) . . . . ?
C29 C11 C30 C35 -86.5(4) . . . . ?
C35 C30 C31 C32 0.1(4) . . . . ?
C11 C30 C31 C32 173.4(3) . . . . ?
C35 C30 C31 C22 -174.1(3) . . . . ?
C11 C30 C31 C22 -0.8(4) . . . . ?
C12 C22 C31 C30 138.1(3) . . . . ?
C28 C22 C31 C30 29.5(4) . . . . ?
C36 C22 C31 C30 -99.1(3) . . . . ?
C12 C22 C31 C32 -36.2(4) . . . . ?
C28 C22 C31 C32 -144.8(3) . . . . ?
C36 C22 C31 C32 86.6(3) . . . . ?
C30 C31 C32 C33 5.5(4) . . . . ?
C22 C31 C32 C33 179.7(3) . . . . ?
C30 C31 C32 C18 -163.3(3) . . . . ?
C22 C31 C32 C18 10.9(4) . . . . ?
C19 C18 C32 C33 14.5(5) . . . . ?
C17 C18 C32 C33 -151.7(3) . . . . ?
C19 C18 C32 C31 -177.3(3) . . . . ?
C17 C18 C32 C31 16.5(4) . . . . ?
C31 C32 C33 C34 -5.2(4) . . . . ?
C18 C32 C33 C34 163.2(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C31 C30 C35 C34 -5.9(4) . . . . ?
C11 C30 C35 C34 -179.2(3) . . . . ?
C31 C30 C35 C7 163.4(3) . . . . ?
C11 C30 C35 C7 -9.8(4) . . . . ?
C33 C34 C35 C30 6.2(5) . . . . ?
C33 C34 C35 C7 -163.0(3) . . . . ?
C8 C7 C35 C30 176.8(3) . . . . ?
C6 C7 C35 C30 -17.8(4) . . . . ?
C8 C7 C35 C34 -14.4(5) . . . . ?
C6 C7 C35 C34 151.0(3) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.053

