#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:17:07 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178378 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020022.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020022
loop_
_publ_author_name
'Matzger, Adam J. '
'Price, Christopher P. '
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1
_journal_page_last               6
_journal_paper_doi               10.1021/jo048853n
_journal_volume                  70
_journal_year                    2005
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C40 H26 O2'
_chemical_formula_sum            'C40 H26 O2'
_chemical_formula_weight         538.61
_chemical_melting_point          ?
_chemical_name_common            VAPOL
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   11.174(1)
_cell_length_b                   13.185(1)
_cell_length_c                   56.180(5)
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.38
_cell_volume                     8277.0(12)
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1802
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       73
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            25831
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.800
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         25831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.800
_refine_ls_R_factor_all          0.1388
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0518P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                13432
_reflns_number_total             25831
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               4020022
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.8619(2) 0.38029(14) 0.29465(4) 0.0331(6) Uani 1 1 d . . .
H2A H 0.8117 0.3787 0.2835 0.050 Uiso 1 1 calc R . .
O5 O 0.62935(19) 0.25414(15) 0.46069(3) 0.0302(5) Uani 1 1 d . . .
H5A H 0.6562 0.2941 0.4710 0.045 Uiso 1 1 calc R . .
O3 O 0.81621(18) 0.62732(16) 0.31276(3) 0.0279(5) Uani 1 1 d . . .
H3A H 0.8536 0.6453 0.3250 0.042 Uiso 1 1 calc R . .
O1 O 0.93056(18) 0.25819(17) 0.23862(3) 0.0305(5) Uani 1 1 d . . .
H1A H 0.9690 0.2521 0.2514 0.046 Uiso 1 1 calc R . .
O4 O 0.7353(2) 0.81974(13) 0.34534(3) 0.0305(5) Uani 1 1 d . . .
H4A H 0.6959 0.7871 0.3352 0.046 Uiso 1 1 calc R . .
O6 O 0.5704(2) 0.52128(16) 0.45713(4) 0.0390(6) Uani 1 1 d . . .
H6A H 0.5197 0.4832 0.4506 0.058 Uiso 1 1 calc R . .
C103 C 0.5300(3) 0.4037(2) 0.48815(5) 0.0202(7) Uani 1 1 d . . .
C45 C 0.7724(3) 0.5713(2) 0.26590(5) 0.0251(7) Uani 1 1 d . . .
H45 H 0.8361 0.5842 0.2767 0.030 Uiso 1 1 calc R . .
C63 C 0.7529(3) 0.6517(2) 0.35980(5) 0.0203(7) Uani 1 1 d . . .
C23 C 0.8652(3) 0.2044(2) 0.28415(5) 0.0212(7) Uani 1 1 d . . .
C49 C 0.4441(3) 0.5243(2) 0.26588(5) 0.0271(8) Uani 1 1 d . . .
H49 H 0.3841 0.5079 0.2545 0.032 Uiso 1 1 calc R . .
C13 C 0.7670(3) 0.3019(2) 0.20000(5) 0.0245(7) Uani 1 1 d . . .
C51 C 0.5008(3) 0.5577(2) 0.30663(5) 0.0206(7) Uani 1 1 d . . .
C32 C 0.9993(3) 0.2741(2) 0.31552(5) 0.0236(7) Uani 1 1 d . . .
C50 C 0.4148(3) 0.5313(2) 0.28895(5) 0.0284(8) Uani 1 1 d . . .
H50 H 0.3346 0.5183 0.2936 0.034 Uiso 1 1 calc R . .
C22 C 0.9130(3) 0.1057(2) 0.28800(5) 0.0232(7) Uani 1 1 d . . .
C3 C 0.7714(3) 0.2282(2) 0.26592(5) 0.0197(7) Uani 1 1 d . . .
C52 C 0.6212(3) 0.57572(19) 0.29969(5) 0.0186(7) Uani 1 1 d . . .
C82 C 0.3324(3) 0.3714(2) 0.46590(5) 0.0210(7) Uani 1 1 d . . .
C64 C 0.7879(3) 0.7531(2) 0.36111(5) 0.0243(7) Uani 1 1 d . . .
C43 C 0.6612(3) 0.6207(2) 0.34180(5) 0.0203(7) Uani 1 1 d . . .
C9 C 0.5546(3) 0.3267(2) 0.19039(5) 0.0352(9) Uani 1 1 d . . .
H9 H 0.4948 0.3435 0.1790 0.042 Uiso 1 1 calc R . .
C102 C 0.5499(3) 0.3705(2) 0.51160(5) 0.0224(7) Uani 1 1 d . . .
C4 C 0.8096(3) 0.2552(2) 0.24338(5) 0.0231(7) Uani 1 1 d . . .
C112 C 0.6693(3) 0.5477(2) 0.49409(5) 0.0238(7) Uani 1 1 d . . .
C12 C 0.7327(3) 0.2794(2) 0.22443(5) 0.0196(7) Uani 1 1 d . . .
C99 C 0.1388(3) 0.5989(2) 0.47757(5) 0.0324(8) Uani 1 1 d . . .
H99 H 0.0988 0.6500 0.4687 0.039 Uiso 1 1 calc R . .
C11 C 0.6088(3) 0.2816(2) 0.23054(5) 0.0203(7) Uani 1 1 d . . .
C2 C 0.6485(3) 0.2334(2) 0.27166(5) 0.0200(7) Uani 1 1 d . . .
C60 C 0.4433(3) 0.5309(2) 0.38419(5) 0.0315(8) Uani 1 1 d . . .
H60 H 0.4377 0.4673 0.3763 0.038 Uiso 1 1 calc R . .
C104 C 0.5895(3) 0.4897(2) 0.48002(5) 0.0230(7) Uani 1 1 d . . .
C33 C 1.0515(3) 0.3563(2) 0.32943(5) 0.0274(8) Uani 1 1 d . . .
C21 C 0.9950(3) 0.0928(2) 0.30590(5) 0.0256(7) Uani 1 1 d . . .
H21 H 1.0226 0.0262 0.3093 0.031 Uiso 1 1 calc R . .
C75 C 0.7581(3) 0.4748(2) 0.37696(5) 0.0233(7) Uani 1 1 d . . .
C55 C 0.4978(3) 0.6119(2) 0.37259(5) 0.0248(7) Uani 1 1 d . . .
C65 C 0.8622(3) 0.9767(2) 0.36638(5) 0.0324(8) Uani 1 1 d . . .
H65 H 0.8124 0.9620 0.3531 0.039 Uiso 1 1 calc R . .
C42 C 0.5415(3) 0.5992(2) 0.34800(5) 0.0202(7) Uani 1 1 d . . .
C44 C 0.6981(3) 0.6080(2) 0.31856(5) 0.0208(7) Uani 1 1 d . . .
C71 C 0.9193(3) 0.7180(2) 0.39357(5) 0.0282(8) Uani 1 1 d . . .
C56 C 0.5042(3) 0.7027(2) 0.38466(5) 0.0347(9) Uani 1 1 d . . .
H56 H 0.5414 0.7591 0.3772 0.042 Uiso 1 1 calc R . .
C115 C 0.4905(3) 0.2792(2) 0.52257(5) 0.0250(7) Uani 1 1 d . . .
C72 C 0.8693(3) 0.7902(2) 0.37783(5) 0.0260(8) Uani 1 1 d . . .
C84 C 0.5110(3) 0.2731(2) 0.45713(5) 0.0233(7) Uani 1 1 d . . .
C95 C 0.2657(3) 0.4517(2) 0.47887(5) 0.0228(7) Uani 1 1 d . . .
C62 C 0.8005(3) 0.5820(2) 0.37620(5) 0.0237(7) Uani 1 1 d . . .
C14 C 0.6768(3) 0.3240(2) 0.18314(5) 0.0316(8) Uani 1 1 d . . .
C10 C 0.5218(3) 0.3061(2) 0.21283(5) 0.0292(8) Uani 1 1 d . . .
H10 H 0.4394 0.3078 0.2170 0.035 Uiso 1 1 calc R . .
C40 C 0.8359(3) -0.0720(2) 0.28599(6) 0.0322(8) Uani 1 1 d . . .
H40 H 0.8317 -0.0717 0.3029 0.039 Uiso 1 1 calc R . .
C66 C 0.8927(3) 1.0764(3) 0.37124(6) 0.0422(9) Uani 1 1 d . . .
H66 H 0.8623 1.1291 0.3614 0.051 Uiso 1 1 calc R . .
C86 C 0.6691(3) 0.0190(2) 0.41482(5) 0.0339(9) Uani 1 1 d . . .
H86 H 0.7500 -0.0015 0.4168 0.041 Uiso 1 1 calc R . .
C48 C 0.5912(3) 0.5351(2) 0.23377(5) 0.0306(8) Uani 1 1 d . . .
H48 H 0.5283 0.5236 0.2227 0.037 Uiso 1 1 calc R . .
C92 C 0.4510(3) 0.2136(2) 0.43954(5) 0.0203(7) Uani 1 1 d . . .
C119 C 0.3955(3) 0.2040(3) 0.55674(6) 0.0358(9) Uani 1 1 d . . .
H119 H 0.3663 0.2106 0.5725 0.043 Uiso 1 1 calc R . .
C29 C 1.1652(3) 0.2287(3) 0.35189(5) 0.0337(9) Uani 1 1 d . . .
H29 H 1.2186 0.2125 0.3645 0.040 Uiso 1 1 calc R . .
C96 C 0.2548(3) 0.4505(2) 0.50341(5) 0.0276(8) Uani 1 1 d . . .
H96 H 0.2946 0.3999 0.5125 0.033 Uiso 1 1 calc R . .
C39 C 0.8044(3) -0.1585(2) 0.27357(6) 0.0332(8) Uani 1 1 d . . .
H39 H 0.7792 -0.2173 0.2820 0.040 Uiso 1 1 calc R . .
C5 C 0.8864(3) 0.3050(2) 0.19163(5) 0.0310(8) Uani 1 1 d . . .
H5 H 0.9497 0.2924 0.2025 0.037 Uiso 1 1 calc R . .
C83 C 0.4536(3) 0.3468(2) 0.47069(5) 0.0218(7) Uani 1 1 d . . .
C15 C 0.5981(3) 0.2097(2) 0.29551(5) 0.0226(7) Uani 1 1 d . . .
C31 C 1.0399(3) 0.1735(2) 0.31935(5) 0.0248(7) Uani 1 1 d . . .
C41 C 0.4652(3) 0.5683(2) 0.33046(5) 0.0236(7) Uani 1 1 d . . .
H41 H 0.3846 0.5533 0.3346 0.028 Uiso 1 1 calc R . .
C47 C 0.7055(3) 0.5456(2) 0.22555(5) 0.0302(8) Uani 1 1 d . . .
H47 H 0.7224 0.5419 0.2090 0.036 Uiso 1 1 calc R . .
C54 C 0.5646(3) 0.5410(2) 0.25799(5) 0.0223(7) Uani 1 1 d . . .
C6 C 0.9136(4) 0.3257(2) 0.16845(6) 0.0411(10) Uani 1 1 d . . .
H6 H 0.9950 0.3276 0.1636 0.049 Uiso 1 1 calc R . .
C81 C 0.2730(3) 0.3173(2) 0.44822(5) 0.0245(7) Uani 1 1 d . . .
H81 H 0.1919 0.3333 0.4448 0.029 Uiso 1 1 calc R . .
C34 C 1.1304(3) 0.3316(3) 0.34819(5) 0.0308(8) Uani 1 1 d . . .
C74 C 0.9824(3) 0.9220(3) 0.39959(5) 0.0336(9) Uani 1 1 d . . .
C85 C 0.6238(3) 0.0980(2) 0.42836(5) 0.0283(8) Uani 1 1 d . . .
H85 H 0.6744 0.1309 0.4396 0.034 Uiso 1 1 calc R . .
C17 C 0.5697(3) 0.0991(2) 0.32930(5) 0.0331(8) Uani 1 1 d . . .
H17 H 0.5903 0.0389 0.3376 0.040 Uiso 1 1 calc R . .
C88 C 0.4811(3) 0.0000(2) 0.39534(5) 0.0366(9) Uani 1 1 d . . .
H88 H 0.4325 -0.0330 0.3838 0.044 Uiso 1 1 calc R . .
C94 C 0.4327(3) 0.0791(2) 0.40903(5) 0.0295(8) Uani 1 1 d . . .
C89 C 0.3125(3) 0.1093(2) 0.40538(5) 0.0318(8) Uani 1 1 d . . .
H89 H 0.2660 0.0748 0.3938 0.038 Uiso 1 1 calc R . .
C53 C 0.6552(3) 0.5626(2) 0.27493(5) 0.0218(7) Uani 1 1 d . . .
C93 C 0.5048(3) 0.1307(2) 0.42590(5) 0.0232(7) Uani 1 1 d . . .
C30 C 1.1241(3) 0.1551(3) 0.33794(5) 0.0333(8) Uani 1 1 d . . .
H30 H 1.1518 0.0878 0.3404 0.040 Uiso 1 1 calc R . .
C109 C 0.8298(3) 0.6454(2) 0.52582(6) 0.0336(9) Uani 1 1 d . . .
H109 H 0.8825 0.6786 0.5366 0.040 Uiso 1 1 calc R . .
C1 C 0.5711(3) 0.26146(19) 0.25376(5) 0.0215(7) Uani 1 1 d . . .
H1 H 0.4883 0.2674 0.2574 0.026 Uiso 1 1 calc R . .
C68 C 1.0111(3) 1.0250(3) 0.40415(6) 0.0431(10) Uani 1 1 d . . .
H68 H 1.0620 1.0417 0.4171 0.052 Uiso 1 1 calc R . .
C78 C 0.6741(3) 0.2770(2) 0.37930(6) 0.0360(9) Uani 1 1 d . . .
H78 H 0.6456 0.2092 0.3801 0.043 Uiso 1 1 calc R . .
C70 C 1.0049(3) 0.7475(3) 0.41110(5) 0.0380(9) Uani 1 1 d . . .
H70 H 1.0416 0.6972 0.4207 0.046 Uiso 1 1 calc R . .
C111 C 0.6865(3) 0.5123(2) 0.51742(5) 0.0241(7) Uani 1 1 d . . .
C46 C 0.7978(3) 0.5619(2) 0.24212(6) 0.0344(9) Uani 1 1 d . . .
H46 H 0.8783 0.5665 0.2368 0.041 Uiso 1 1 calc R . .
C108 C 0.8866(3) 0.7671(2) 0.49467(7) 0.0395(9) Uani 1 1 d . . .
H108 H 0.9387 0.7988 0.5058 0.047 Uiso 1 1 calc R . .
C117 C 0.4300(3) 0.1038(2) 0.52256(6) 0.0338(8) Uani 1 1 d . . .
H117 H 0.4239 0.0405 0.5145 0.041 Uiso 1 1 calc R . .
C101 C 0.6266(3) 0.4255(2) 0.52582(5) 0.0251(7) Uani 1 1 d . . .
H101 H 0.6395 0.4041 0.5418 0.030 Uiso 1 1 calc R . .
C105 C 0.7327(3) 0.6774(2) 0.46268(6) 0.0357(9) Uani 1 1 d . . .
H105 H 0.6796 0.6486 0.4513 0.043 Uiso 1 1 calc R . .
C73 C 0.9040(3) 0.8967(2) 0.38079(5) 0.0263(8) Uani 1 1 d . . .
C25 C 1.0298(3) 0.4608(2) 0.32508(5) 0.0334(8) Uani 1 1 d . . .
H25 H 0.9799 0.4807 0.3122 0.040 Uiso 1 1 calc R . .
C35 C 0.8739(3) 0.0148(2) 0.27396(5) 0.0257(7) Uani 1 1 d . . .
C100 C 0.2065(3) 0.5265(2) 0.46595(5) 0.0293(8) Uani 1 1 d . . .
H100 H 0.2126 0.5277 0.4491 0.035 Uiso 1 1 calc R . .
C120 C 0.4457(3) 0.2865(2) 0.54548(5) 0.0327(8) Uani 1 1 d . . .
H120 H 0.4496 0.3497 0.5536 0.039 Uiso 1 1 calc R . .
C59 C 0.3975(3) 0.5410(3) 0.40680(5) 0.0363(9) Uani 1 1 d . . .
H59 H 0.3612 0.4845 0.4144 0.044 Uiso 1 1 calc R . .
C91 C 0.3296(3) 0.2396(2) 0.43524(5) 0.0222(7) Uani 1 1 d . . .
C98 C 0.1294(3) 0.5972(2) 0.50187(5) 0.0326(8) Uani 1 1 d . . .
H98 H 0.0835 0.6475 0.5098 0.039 Uiso 1 1 calc R . .
C107 C 0.8811(3) 0.8034(2) 0.47219(7) 0.0457(10) Uani 1 1 d . . .
H107 H 0.9302 0.8587 0.4674 0.055 Uiso 1 1 calc R . .
C67 C 0.9664(3) 1.1003(3) 0.39006(6) 0.0478(10) Uani 1 1 d . . .
H67 H 0.9860 1.1691 0.3932 0.057 Uiso 1 1 calc R . .
C7 C 0.8239(4) 0.3438(3) 0.15188(6) 0.0484(11) Uani 1 1 d . . .
H7 H 0.8429 0.3558 0.1356 0.058 Uiso 1 1 calc R . .
C116 C 0.4816(3) 0.1857(2) 0.51103(5) 0.0284(8) Uani 1 1 d . . .
H116 H 0.5111 0.1782 0.4953 0.034 Uiso 1 1 calc R . .
C118 C 0.3876(3) 0.1126(3) 0.54530(6) 0.0384(9) Uani 1 1 d . . .
H118 H 0.3529 0.0558 0.5531 0.046 Uiso 1 1 calc R . .
C20 C 0.5118(3) 0.2734(2) 0.30504(5) 0.0334(8) Uani 1 1 d . . .
H20 H 0.4919 0.3343 0.2969 0.040 Uiso 1 1 calc R . .
C36 C 0.8801(3) 0.0124(2) 0.24935(5) 0.0260(8) Uani 1 1 d . . .
H36 H 0.9057 0.0709 0.2409 0.031 Uiso 1 1 calc R . .
C24 C 0.9102(3) 0.2842(2) 0.29786(5) 0.0240(7) Uani 1 1 d . . .
C38 C 0.8093(3) -0.1598(2) 0.24902(6) 0.0337(8) Uani 1 1 d . . .
H38 H 0.7855 -0.2187 0.2405 0.040 Uiso 1 1 calc R . .
C114 C 0.8167(3) 0.6829(2) 0.50218(6) 0.0302(8) Uani 1 1 d . . .
C80 C 0.7135(3) 0.4358(2) 0.39824(5) 0.0287(8) Uani 1 1 d . . .
H80 H 0.7119 0.4773 0.4121 0.034 Uiso 1 1 calc R . .
C76 C 0.7602(3) 0.4123(2) 0.35704(5) 0.0300(8) Uani 1 1 d . . .
H76 H 0.7913 0.4372 0.3424 0.036 Uiso 1 1 calc R . .
C19 C 0.4541(3) 0.2501(3) 0.32614(6) 0.0424(10) Uani 1 1 d . . .
H19 H 0.3944 0.2942 0.3323 0.051 Uiso 1 1 calc R . .
C16 C 0.6271(3) 0.1226(2) 0.30818(5) 0.0256(8) Uani 1 1 d . . .
H16 H 0.6873 0.0784 0.3022 0.031 Uiso 1 1 calc R . .
C106 C 0.8030(3) 0.7588(2) 0.45624(7) 0.0459(10) Uani 1 1 d . . .
H106 H 0.7977 0.7848 0.4405 0.055 Uiso 1 1 calc R . .
C90 C 0.2620(3) 0.1854(2) 0.41782(5) 0.0283(8) Uani 1 1 d . . .
H90 H 0.1808 0.2032 0.4150 0.034 Uiso 1 1 calc R . .
C26 C 1.0811(3) 0.5332(3) 0.33950(6) 0.0414(9) Uani 1 1 d . . .
H26 H 1.0673 0.6027 0.3360 0.050 Uiso 1 1 calc R . .
C79 C 0.6716(3) 0.3371(2) 0.39937(6) 0.0386(9) Uani 1 1 d . . .
H79 H 0.6411 0.3110 0.4139 0.046 Uiso 1 1 calc R . .
C87 C 0.5975(3) -0.0304(2) 0.39837(5) 0.0341(8) Uani 1 1 d . . .
H87 H 0.6287 -0.0850 0.3892 0.041 Uiso 1 1 calc R . .
C37 C 0.8491(3) -0.0751(2) 0.23684(6) 0.0327(8) Uani 1 1 d . . .
H37 H 0.8553 -0.0765 0.2200 0.039 Uiso 1 1 calc R . .
C97 C 0.1859(3) 0.5231(2) 0.51482(6) 0.0354(9) Uani 1 1 d . . .
H97 H 0.1777 0.5215 0.5316 0.042 Uiso 1 1 calc R . .
C28 C 1.1760(3) 0.4086(3) 0.36286(6) 0.0425(9) Uani 1 1 d . . .
H28 H 1.2250 0.3904 0.3760 0.051 Uiso 1 1 calc R . .
C77 C 0.7174(3) 0.3144(2) 0.35834(6) 0.0371(9) Uani 1 1 d . . .
H77 H 0.7180 0.2726 0.3446 0.045 Uiso 1 1 calc R . .
C61 C 0.8822(3) 0.6165(2) 0.39234(5) 0.0297(8) Uani 1 1 d . . .
H61 H 0.9157 0.5694 0.4033 0.036 Uiso 1 1 calc R . .
C110 C 0.7683(3) 0.5632(2) 0.53310(5) 0.0311(8) Uani 1 1 d . . .
H110 H 0.7791 0.5386 0.5488 0.037 Uiso 1 1 calc R . .
C113 C 0.7383(3) 0.6361(2) 0.48582(6) 0.0282(8) Uani 1 1 d . . .
C58 C 0.4040(3) 0.6332(3) 0.41845(6) 0.0388(9) Uani 1 1 d . . .
H58 H 0.3714 0.6407 0.4340 0.047 Uiso 1 1 calc R . .
C8 C 0.7084(3) 0.3440(2) 0.15942(6) 0.0415(10) Uani 1 1 d . . .
H8 H 0.6469 0.3583 0.1482 0.050 Uiso 1 1 calc R . .
C69 C 1.0344(3) 0.8464(3) 0.41417(6) 0.0458(10) Uani 1 1 d . . .
H69 H 1.0903 0.8649 0.4261 0.055 Uiso 1 1 calc R . .
C27 C 1.1524(3) 0.5083(3) 0.35893(6) 0.0443(10) Uani 1 1 d . . .
H27 H 1.1836 0.5593 0.3691 0.053 Uiso 1 1 calc R . .
C18 C 0.4840(3) 0.1618(3) 0.33823(6) 0.0406(9) Uani 1 1 d . . .
H18 H 0.4448 0.1453 0.3527 0.049 Uiso 1 1 calc R . .
C57 C 0.4583(3) 0.7140(2) 0.40732(5) 0.0399(9) Uani 1 1 d . . .
H57 H 0.4641 0.7775 0.4152 0.048 Uiso 1 1 calc R . .
