# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_6a
_database_code_depnum_ccdc_archive 'CCDC 1842830'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   20.9267(5)
_cell_length_b                   14.4964(3)
_cell_length_c                   26.1402(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7929.9(3)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21 '
_symmetry_space_group_name_Hall  'P 2c -2ac '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8


_chemical_formula_sum            'C45 H58 O5'
_chemical_formula_moiety         'C45 H58 O5'
_chemical_compound_source        ?
_chemical_formula_weight         678.95


_cell_measurement_reflns_used    171
_cell_measurement_theta_min      3
_cell_measurement_theta_max      49
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.131
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_max          0.378

_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2944.005
_exptl_absorpt_coefficient_mu    0.565

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            98268
_reflns_number_total             14459
_diffrn_reflns_av_R_equivalents  0.048


_diffrn_reflns_theta_min         3.048
_diffrn_reflns_theta_max         68.561
_diffrn_measured_fraction_theta_max 0.997

_diffrn_reflns_theta_full        68.561
_diffrn_measured_fraction_theta_full 0.997


_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_reflns_limit_h_min              0
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              -31
_reflns_limit_l_max              31

_oxford_diffrn_Wilson_B_factor   4.42
_oxford_diffrn_Wilson_scale      150.43

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.52
_refine_diff_density_max         0.40

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         14447
_refine_ls_number_restraints     399
_refine_ls_number_parameters     1132
_oxford_refine_ls_R_factor_ref   0.0845
_refine_ls_wR_factor_ref         0.1906
_refine_ls_goodness_of_fit_ref   0.9973
_refine_ls_shift/su_max          0.0109765
_refine_ls_shift/su_mean         0.0005050

_oxford_reflns_number_all        14459
_refine_ls_R_factor_all          0.0845
_refine_ls_wR_factor_all         0.1907

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                13893
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_gt          0.1896

_refine_ls_abs_structure_Flack   0.5(2)
_refine_ls_abs_structure_details 'Flack (1983), 6991 Friedel-pairs'
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.54 5.98 1.56 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.42853(15) 0.6531(2) 0.21924(14) 0.0386 1.0000 Uani . . . . . .
C2 C 0.44996(15) 0.7427(2) 0.24389(15) 0.0413 1.0000 Uani . . . . . .
C3 C 0.51926(16) 0.7352(2) 0.26080(13) 0.0383 1.0000 Uani . . . . . .
C4 C 0.57024(16) 0.7856(2) 0.23864(13) 0.0392 1.0000 Uani . . . . . .
C5 C 0.63244(17) 0.7607(3) 0.25139(15) 0.0456 1.0000 Uani . . . . . .
C6 C 0.64580(18) 0.6865(3) 0.28307(17) 0.0527 1.0000 Uani . . . . . .
C7 C 0.59656(17) 0.6393(3) 0.30729(14) 0.0466 1.0000 Uani . . . . . .
C8 C 0.6093(2) 0.5566(3) 0.3411(2) 0.0659 1.0000 Uani . . . . . .
C9 C 0.58326(18) 0.4683(3) 0.31908(18) 0.0557 1.0000 Uani . . . . . .
C10 C 0.59981(19) 0.4424(3) 0.2692(2) 0.0708 1.0000 Uani . . . . . .
C11 C 0.5752(3) 0.3663(3) 0.2462(3) 0.0832 1.0000 Uani . . . . . .
C12 C 0.5297(2) 0.3144(3) 0.2742(2) 0.0718 1.0000 Uani . . . . . .
C13 C 0.5123(2) 0.3368(3) 0.3226(2) 0.0627 1.0000 Uani . . . . . .
C14 C 0.4577(2) 0.2858(3) 0.3475(2) 0.0745 1.0000 Uani . . . . . .
C15 C 0.40022(19) 0.2831(3) 0.3117(2) 0.0679 1.0000 Uani . . . . . .
C16 C 0.3846(2) 0.2027(3) 0.2846(3) 0.0783 1.0000 Uani . . . . . .
C17 C 0.3409(2) 0.2063(3) 0.2449(3) 0.0784 1.0000 Uani . . . . . .
C18 C 0.3141(2) 0.2903(3) 0.2311(2) 0.0634 1.0000 Uani . . . . . .
C19 C 0.32846(17) 0.3697(2) 0.2569(2) 0.0544 1.0000 Uani . . . . . .
C20 C 0.30351(17) 0.4631(2) 0.2379(2) 0.0569 1.0000 Uani . . . . . .
C21 C 0.35796(16) 0.5196(2) 0.21596(15) 0.0424 1.0000 Uani . . . . . .
C22 C 0.39660(19) 0.4832(2) 0.17739(16) 0.0509 1.0000 Uani . . . . . .
C23 C 0.4486(2) 0.5296(3) 0.16052(17) 0.0553 1.0000 Uani . . . . . .
C24 C 0.46536(18) 0.6129(2) 0.18092(14) 0.0435 1.0000 Uani . . . . . .
C25 C 0.37290(15) 0.6073(2) 0.23459(15) 0.0395 1.0000 Uani . . . . . .
C26 C 0.36933(17) 0.3644(2) 0.2988(2) 0.0550 1.0000 Uani . . . . . .
C27 C 0.54156(17) 0.4117(3) 0.3463(2) 0.0589 1.0000 Uani . . . . . .
C28 C 0.53455(15) 0.6677(2) 0.29657(14) 0.0417 1.0000 Uani . . . . . .
O29 O 0.33460(10) 0.64762(17) 0.27094(11) 0.0495 1.0000 Uani D U . . . .
C30 C 0.2725(3) 0.6800(7) 0.2548(4) 0.0562 0.543(10) Uani D U P 1 1 .
C31 C 0.2771(3) 0.7572(5) 0.2151(3) 0.0584 0.543(10) Uani D U P 1 1 .
C32 C 0.2096(5) 0.7920(8) 0.2003(6) 0.0713 0.543(10) Uani D U P 1 1 .
C230 C 0.2811(9) 0.691(2) 0.2470(5) 0.0562 0.257(8) Uani D U P 1 2 .
C231 C 0.2403(6) 0.7238(11) 0.2916(6) 0.0756 0.257(8) Uani D U P 1 2 .
C232 C 0.1908(7) 0.7895(12) 0.2683(8) 0.0756 0.257(8) Uani D U P 1 2 .
C330 C 0.3020(8) 0.7259(7) 0.2486(8) 0.0562 0.201(7) Uani D U P 1 3 .
C331 C 0.2421(7) 0.6954(11) 0.2198(8) 0.0540 0.201(7) Uani D U P 1 3 .
C332 C 0.2100(12) 0.7756(16) 0.1906(12) 0.0507 0.201(7) Uani D U P 1 3 .
O33 O 0.38344(12) 0.44378(19) 0.32562(13) 0.0618 1.0000 Uani D U . . . .
C34 C 0.3562(3) 0.4484(6) 0.3763(2) 0.0821 0.758(8) Uani D U P 2 1 .
C35 C 0.2957(3) 0.5061(6) 0.3723(2) 0.0825 0.758(8) Uani D U P 2 1 .
C36 C 0.2679(4) 0.5184(6) 0.4260(3) 0.0878 0.758(8) Uani D U P 2 1 .
C234 C 0.3709(7) 0.4626(17) 0.3791(3) 0.0731 0.242(8) Uani D U P 2 2 .
C235 C 0.3000(8) 0.4627(11) 0.3933(8) 0.0743 0.242(8) Uani D U P 2 2 .
C236 C 0.2776(10) 0.5637(12) 0.3943(10) 0.0751 0.242(8) Uani D U P 2 2 .
O37 O 0.52598(13) 0.4350(2) 0.39587(12) 0.0626 1.0000 Uani D U . . . .
C38 C 0.5613(3) 0.3805(4) 0.43214(17) 0.0884 1.0000 Uani D U . . . .
C39 C 0.5454(3) 0.4131(4) 0.48591(18) 0.0922 1.0000 Uani D U . . . .
C40 C 0.5775(4) 0.5046(5) 0.4986(2) 0.1100 1.0000 Uani D U . . . .
O41 O 0.48446(12) 0.62312(18) 0.32117(10) 0.0518 1.0000 Uani D U . . . .
C42 C 0.4497(2) 0.6779(4) 0.35924(18) 0.0515 0.643(8) Uani D U P 3 1 .
C43 C 0.4781(3) 0.6668(5) 0.4124(2) 0.0621 0.643(8) Uani D U P 3 1 .
C44 C 0.4341(4) 0.7114(7) 0.4523(3) 0.0724 0.643(8) Uani D U P 3 1 .
C242 C 0.4836(7) 0.6317(7) 0.3755(2) 0.0647 0.357(8) Uani D U P 3 2 .
C243 C 0.4550(8) 0.7264(8) 0.3854(4) 0.0783 0.357(8) Uani D U P 3 2 .
C244 C 0.4516(9) 0.7411(11) 0.4436(4) 0.0709 0.357(8) Uani D U P 3 2 .
C45 C 0.56388(17) 0.8698(2) 0.20379(14) 0.0435 1.0000 Uani . . . . . .
O46 O 0.51819(13) 0.85691(18) 0.16349(11) 0.0530 1.0000 Uani . . . . . .
C47 C 0.5490(2) 0.9614(3) 0.23058(18) 0.0598 1.0000 Uani . . . . . .
C48 C 0.5518(3) 1.0396(3) 0.1910(3) 0.0896 1.0000 Uani . . . . . .
C49 C 0.6018(3) 0.9782(3) 0.2707(2) 0.0752 1.0000 Uani . . . . . .
C50 C 0.4846(2) 0.9643(3) 0.2569(2) 0.0759 1.0000 Uani . . . . . .
C101 C 0.7237(2) 0.8400(3) 0.60245(16) 0.0523 1.0000 Uani . . . . . .
C102 C 0.7419(2) 0.7475(3) 0.5796(2) 0.0599 1.0000 Uani . . . . . .
C103 C 0.8108(2) 0.7495(3) 0.55985(18) 0.0559 1.0000 Uani . . . . . .
C104 C 0.86118(18) 0.6982(2) 0.58031(16) 0.0475 1.0000 Uani . . . . . .
C105 C 0.92355(19) 0.7195(3) 0.56432(15) 0.0517 1.0000 Uani . . . . . .
C106 C 0.93589(18) 0.7894(3) 0.52949(18) 0.0579 1.0000 Uani . . . . . .
C107 C 0.8861(2) 0.8369(3) 0.50685(17) 0.0571 1.0000 Uani . . . . . .
C108 C 0.8982(2) 0.9162(3) 0.47072(19) 0.0605 1.0000 Uani . . . . . .
C109 C 0.87517(17) 1.0070(3) 0.49274(15) 0.0517 1.0000 Uani . . . . . .
C110 C 0.9001(2) 1.0360(3) 0.54025(17) 0.0605 1.0000 Uani . . . . . .
C111 C 0.8753(2) 1.1144(3) 0.56306(18) 0.0667 1.0000 Uani . . . . . .
C112 C 0.8280(2) 1.1645(3) 0.53910(16) 0.0582 1.0000 Uani . . . . . .
C113 C 0.80295(19) 1.1385(3) 0.49240(15) 0.0522 1.0000 Uani . . . . . .
C114 C 0.7481(2) 1.1920(3) 0.46950(15) 0.0549 1.0000 Uani . . . . . .
C115 C 0.69518(19) 1.2000(3) 0.50856(16) 0.0519 1.0000 Uani . . . . . .
C116 C 0.6856(2) 1.2813(3) 0.53519(17) 0.0586 1.0000 Uani . . . . . .
C117 C 0.6442(2) 1.2846(3) 0.57813(18) 0.0583 1.0000 Uani . . . . . .
C118 C 0.61521(19) 1.2059(3) 0.59427(17) 0.0525 1.0000 Uani . . . . . .
C119 C 0.62219(18) 1.1215(3) 0.56783(18) 0.0527 1.0000 Uani . . . . . .
C120 C 0.5988(2) 1.0320(3) 0.5889(2) 0.0642 1.0000 Uani . . . . . .
C121 C 0.6542(2) 0.9741(3) 0.60788(16) 0.0526 1.0000 Uani . . . . . .
C122 C 0.6978(3) 1.0129(3) 0.64438(17) 0.0653 1.0000 Uani . . . . . .
C123 C 0.7520(3) 0.9664(3) 0.6584(2) 0.0750 1.0000 Uani . . . . . .
C124 C 0.7664(3) 0.8817(3) 0.63718(18) 0.0669 1.0000 Uani . . . . . .
C125 C 0.66807(18) 0.8855(2) 0.58979(16) 0.0486 1.0000 Uani . . . . . .
C126 C 0.66060(18) 1.1223(3) 0.52401(17) 0.0506 1.0000 Uani . . . . . .
C127 C 0.82842(18) 1.0605(3) 0.46900(15) 0.0500 1.0000 Uani . . . . . .
C128 C 0.8233(2) 0.8126(3) 0.5207(2) 0.0617 1.0000 Uani . . . . . .
O129 O 0.62516(12) 0.84516(18) 0.55671(13) 0.0625 1.0000 Uani D U . . . .
C130 C 0.5891(4) 0.7643(5) 0.5704(5) 0.0601 0.357(7) Uani D U P 4 1 .
C131 C 0.5321(5) 0.7981(7) 0.6016(5) 0.0630 0.357(7) Uani D U P 4 1 .
C132 C 0.4857(9) 0.7176(11) 0.6112(10) 0.0748 0.357(7) Uani D U P 4 1 .
C430 C 0.5612(3) 0.8211(7) 0.5723(5) 0.0600 0.348(6) Uani D U P 4 2 .
C431 C 0.5666(5) 0.7343(7) 0.6050(6) 0.0677 0.348(6) Uani D U P 4 2 .
C432 C 0.5005(5) 0.7155(12) 0.6282(6) 0.0587 0.348(6) Uani D U P 4 2 .
C530 C 0.5848(5) 0.7969(10) 0.5932(3) 0.0601 0.295(7) Uani D U P 4 3 .
C531 C 0.5309(6) 0.7521(11) 0.5628(5) 0.0721 0.295(7) Uani D U P 4 3 .
C532 C 0.4883(10) 0.6905(14) 0.5964(8) 0.0813 0.295(7) Uani D U P 4 3 .
O133 O 0.66771(14) 1.0414(2) 0.49677(14) 0.0716 1.0000 Uani D U . . . .
C134 C 0.6296(5) 1.0433(8) 0.4514(3) 0.1010 0.619(9) Uani D U P 5 1 .
C135 C 0.5715(5) 0.9820(9) 0.4595(3) 0.0991 0.619(9) Uani D U P 5 1 .
C136 C 0.5380(6) 0.9764(10) 0.4072(4) 0.1033 0.619(9) Uani D U P 5 1 .
C434 C 0.6457(5) 1.0236(13) 0.4456(3) 0.0875 0.381(9) Uani D U P 5 2 .
C435 C 0.5733(6) 1.0324(9) 0.4398(7) 0.0981 0.381(9) Uani D U P 5 2 .
C436 C 0.5491(8) 0.9339(11) 0.4295(10) 0.1025 0.381(9) Uani D U P 5 2 .
O137 O 0.80512(15) 1.0333(2) 0.42225(11) 0.0646 1.0000 Uani D U . . . .
C138 C 0.8392(2) 1.0754(4) 0.38081(14) 0.0791 1.0000 Uani D U . . . .
C139 C 0.8159(3) 1.0342(5) 0.3310(2) 0.1144 1.0000 Uani D U . . . .
C140 C 0.7467(3) 1.0607(7) 0.3215(3) 0.1474 1.0000 Uani D U . . . .
O141 O 0.77455(17) 0.8626(3) 0.50007(17) 0.0944 1.0000 Uani D U . . . .
C142 C 0.7332(4) 0.8172(9) 0.4656(3) 0.0911 0.534(8) Uani D U P 6 1 .
C143 C 0.7724(4) 0.8028(9) 0.4179(4) 0.0928 0.534(8) Uani D U P 6 1 .
C144 C 0.7242(6) 0.7559(10) 0.3819(5) 0.1164 0.534(8) Uani D U P 6 1 .
C442 C 0.7607(7) 0.8309(11) 0.4491(3) 0.1208 0.466(8) Uani D U P 6 2 .
C443 C 0.7153(7) 0.7487(9) 0.4488(7) 0.1367 0.466(8) Uani D U P 6 2 .
C444 C 0.6539(7) 0.7774(12) 0.4207(8) 0.1280 0.466(8) Uani D U P 6 2 .
C145 C 0.8543(2) 0.6162(3) 0.61642(16) 0.0539 1.0000 Uani . . . . . .
O146 O 0.81237(15) 0.6332(2) 0.65769(12) 0.0632 1.0000 Uani . . . . . .
C147 C 0.8346(3) 0.5252(3) 0.59021(18) 0.0630 1.0000 Uani . . . . . .
C148 C 0.8394(4) 0.4481(3) 0.6288(3) 0.0957 1.0000 Uani . . . . . .
C149 C 0.7647(3) 0.5282(3) 0.5708(3) 0.0848 1.0000 Uani . . . . . .
C150 C 0.8788(3) 0.5022(4) 0.5464(2) 0.0820 1.0000 Uani . . . . . .
H21 H 0.4477 0.7935 0.2190 0.0492 1.0000 Uiso R . . . . .
H22 H 0.4236 0.7567 0.2723 0.0479 1.0000 Uiso R . . . . .
H51 H 0.6668 0.7938 0.2378 0.0550 1.0000 Uiso R . . . . .
H61 H 0.6872 0.6661 0.2889 0.0630 1.0000 Uiso R . . . . .
H81 H 0.6555 0.5518 0.3447 0.0782 1.0000 Uiso R . . . . .
H82 H 0.5894 0.5649 0.3753 0.0791 1.0000 Uiso R . . . . .
H101 H 0.6294 0.4776 0.2505 0.0851 1.0000 Uiso R . . . . .
H111 H 0.5850 0.3498 0.2126 0.0991 1.0000 Uiso R . . . . .
H121 H 0.5111 0.2639 0.2587 0.0862 1.0000 Uiso R . . . . .
H141 H 0.4460 0.3182 0.3793 0.0883 1.0000 Uiso R . . . . .
H142 H 0.4692 0.2221 0.3556 0.0886 1.0000 Uiso R . . . . .
H161 H 0.4040 0.1458 0.2927 0.0927 1.0000 Uiso R . . . . .
H171 H 0.3306 0.1532 0.2266 0.0932 1.0000 Uiso R . . . . .
H181 H 0.2853 0.2921 0.2040 0.0772 1.0000 Uiso R . . . . .
H201 H 0.2843 0.4966 0.2674 0.0679 1.0000 Uiso R . . . . .
H202 H 0.2714 0.4515 0.2132 0.0675 1.0000 Uiso R . . . . .
H221 H 0.3876 0.4261 0.1640 0.0611 1.0000 Uiso R . . . . .
H231 H 0.4743 0.5036 0.1351 0.0657 1.0000 Uiso R . . . . .
H241 H 0.5030 0.6429 0.1692 0.0515 1.0000 Uiso R . . . . .
H301 H 0.2514 0.7036 0.2848 0.0685 0.543(10) Uiso R . P 1 1 .
H302 H 0.2484 0.6283 0.2410 0.0682 0.543(10) Uiso R . P 1 1 .
H311 H 0.2997 0.8081 0.2304 0.0718 0.543(10) Uiso R . P 1 1 .
H312 H 0.3010 0.7366 0.1861 0.0719 0.543(10) Uiso R . P 1 1 .
H323 H 0.2117 0.8439 0.1779 0.1070 0.543(10) Uiso R . P 1 1 .
H322 H 0.1874 0.8096 0.2309 0.1064 0.543(10) Uiso R . P 1 1 .
H321 H 0.1853 0.7438 0.1842 0.1070 0.543(10) Uiso R . P 1 1 .
H2301 H 0.2961 0.7428 0.2263 0.0679 0.257(8) Uiso R . P 1 2 .
H2302 H 0.2581 0.6479 0.2257 0.0682 0.257(8) Uiso R . P 1 2 .
H2311 H 0.2661 0.7547 0.3172 0.0839 0.257(8) Uiso R . P 1 2 .
H2312 H 0.2188 0.6713 0.3074 0.0841 0.257(8) Uiso R . P 1 2 .
H3301 H 0.2901 0.7686 0.2757 0.0678 0.201(7) Uiso R . P 1 3 .
H3302 H 0.3303 0.7561 0.2243 0.0678 0.201(7) Uiso R . P 1 3 .
H3311 H 0.2115 0.6713 0.2443 0.0670 0.201(7) Uiso R . P 1 3 .
H3312 H 0.2540 0.6471 0.1959 0.0669 0.201(7) Uiso R . P 1 3 .
H3323 H 0.1936 0.7540 0.1585 0.0771 0.201(7) Uiso R . P 1 3 .
H3322 H 0.1755 0.8006 0.2105 0.0768 0.201(7) Uiso R . P 1 3 .
H3321 H 0.2405 0.8238 0.1845 0.0771 0.201(7) Uiso R . P 1 3 .
H341 H 0.3855 0.4842 0.3990 0.0996 0.758(8) Uiso R . P 2 1 .
H342 H 0.3498 0.3883 0.3916 0.0995 0.758(8) Uiso R . P 2 1 .
H351 H 0.3042 0.5678 0.3564 0.1102 0.758(8) Uiso R . P 2 1 .
H352 H 0.2660 0.4689 0.3516 0.1104 0.758(8) Uiso R . P 2 1 .
H363 H 0.2249 0.5438 0.4229 0.1422 0.758(8) Uiso R . P 2 1 .
H362 H 0.2944 0.5600 0.4452 0.1422 0.758(8) Uiso R . P 2 1 .
H361 H 0.2660 0.4579 0.4426 0.1418 0.758(8) Uiso R . P 2 1 .
H2341 H 0.3880 0.5232 0.3872 0.0809 0.242(8) Uiso R . P 2 2 .
H2342 H 0.3927 0.4163 0.3994 0.0810 0.242(8) Uiso R . P 2 2 .
H2351 H 0.2956 0.4369 0.4271 0.0750 0.242(8) Uiso R . P 2 2 .
H2352 H 0.2754 0.4252 0.3692 0.0750 0.242(8) Uiso R . P 2 2 .
H2363 H 0.2379 0.5674 0.4127 0.0900 0.242(8) Uiso R . P 2 2 .
H2362 H 0.3085 0.6027 0.4106 0.0901 0.242(8) Uiso R . P 2 2 .
H2361 H 0.2711 0.5844 0.3596 0.0900 0.242(8) Uiso R . P 2 2 .
H381 H 0.6056 0.3935 0.4261 0.1048 1.0000 Uiso R . . . . .
H382 H 0.5526 0.3156 0.4288 0.1054 1.0000 Uiso R . . . . .
H391 H 0.5601 0.3679 0.5106 0.1110 1.0000 Uiso R . . . . .
H392 H 0.4987 0.4198 0.4899 0.1112 1.0000 Uiso R . . . . .
H401 H 0.5734 0.5152 0.5352 0.1639 1.0000 Uiso R . . . . .
H402 H 0.6218 0.5020 0.4884 0.1640 1.0000 Uiso R . . . . .
H403 H 0.5557 0.5521 0.4798 0.1641 1.0000 Uiso R . . . . .
H421 H 0.4533 0.7420 0.3497 0.0571 0.643(8) Uiso R . P 3 1 .
H422 H 0.4059 0.6606 0.3596 0.0569 0.643(8) Uiso R . P 3 1 .
H431 H 0.5191 0.6959 0.4118 0.0688 0.643(8) Uiso R . P 3 1 .
H432 H 0.4830 0.6007 0.4191 0.0686 0.643(8) Uiso R . P 3 1 .
H443 H 0.4521 0.6989 0.4856 0.1051 0.643(8) Uiso R . P 3 1 .
H442 H 0.4318 0.7767 0.4467 0.1053 0.643(8) Uiso R . P 3 1 .
H441 H 0.3921 0.6850 0.4501 0.1044 0.643(8) Uiso R . P 3 1 .
H2421 H 0.5268 0.6293 0.3896 0.0859 0.357(8) Uiso R . P 3 2 .
H2422 H 0.4587 0.5818 0.3909 0.0859 0.357(8) Uiso R . P 3 2 .
H2431 H 0.4819 0.7736 0.3701 0.0998 0.357(8) Uiso R . P 3 2 .
H2432 H 0.4120 0.7284 0.3709 0.1002 0.357(8) Uiso R . P 3 2 .
H2443 H 0.4262 0.7948 0.4514 0.1122 0.357(8) Uiso R . P 3 2 .
H2442 H 0.4943 0.7497 0.4562 0.1119 0.357(8) Uiso R . P 3 2 .
H2441 H 0.4326 0.6876 0.4594 0.1121 0.357(8) Uiso R . P 3 2 .
H451 H 0.6051 0.8788 0.1874 0.0520 1.0000 Uiso R . . . . .
H482 H 0.5466 1.0980 0.2084 0.1347 1.0000 Uiso R . . . . .
H483 H 0.5931 1.0377 0.1746 0.1353 1.0000 Uiso R . . . . .
H481 H 0.5175 1.0324 0.1668 0.1350 1.0000 Uiso R . . . . .
H491 H 0.5932 1.0357 0.2874 0.1119 1.0000 Uiso R . . . . .
H493 H 0.6428 0.9817 0.2532 0.1123 1.0000 Uiso R . . . . .
H492 H 0.6016 0.9284 0.2950 0.1117 1.0000 Uiso R . . . . .
H502 H 0.4781 1.0254 0.2702 0.1128 1.0000 Uiso R . . . . .
H501 H 0.4836 0.9229 0.2860 0.1127 1.0000 Uiso R . . . . .
H503 H 0.4497 0.9494 0.2342 0.1126 1.0000 Uiso R . . . . .
H1022 H 0.7355 0.6988 0.6054 0.0724 1.0000 Uiso R . . . . .
H1021 H 0.7139 0.7357 0.5518 0.0724 1.0000 Uiso R . . . . .
H1051 H 0.9573 0.6838 0.5752 0.0613 1.0000 Uiso R . . . . .
H1061 H 0.9786 0.8055 0.5195 0.0687 1.0000 Uiso R . . . . .
H1082 H 0.9426 0.9197 0.4605 0.0716 1.0000 Uiso R . . . . .
H1081 H 0.8732 0.9053 0.4403 0.0710 1.0000 Uiso R . . . . .
H1101 H 0.9317 1.0007 0.5565 0.0720 1.0000 Uiso R . . . . .
H1111 H 0.8912 1.1327 0.5950 0.0791 1.0000 Uiso R . . . . .
H1121 H 0.8131 1.2170 0.5553 0.0696 1.0000 Uiso R . . . . .
H1142 H 0.7634 1.2535 0.4601 0.0666 1.0000 Uiso R . . . . .
H1141 H 0.7318 1.1598 0.4397 0.0655 1.0000 Uiso R . . . . .
H1161 H 0.7060 1.3344 0.5242 0.0694 1.0000 Uiso R . . . . .
H1171 H 0.6387 1.3391 0.5954 0.0696 1.0000 Uiso R . . . . .
H1181 H 0.5897 1.2066 0.6238 0.0620 1.0000 Uiso R . . . . .
H1202 H 0.5707 1.0425 0.6170 0.0757 1.0000 Uiso R . . . . .
H1201 H 0.5770 0.9994 0.5622 0.0753 1.0000 Uiso R . . . . .
H1221 H 0.6891 1.0705 0.6571 0.0780 1.0000 Uiso R . . . . .
H1231 H 0.7801 0.9940 0.6813 0.0889 1.0000 Uiso R . . . . .
H1241 H 0.8037 0.8521 0.6457 0.0801 1.0000 Uiso R . . . . .
H1302 H 0.6157 0.7241 0.5910 0.0731 0.357(7) Uiso R . P 4 1 .
H1301 H 0.5747 0.7309 0.5400 0.0732 0.357(7) Uiso R . P 4 1 .
H1312 H 0.5469 0.8186 0.6349 0.0761 0.357(7) Uiso R . P 4 1 .
H1311 H 0.5118 0.8497 0.5843 0.0759 0.357(7) Uiso R . P 4 1 .
H1323 H 0.4451 0.7446 0.6302 0.1139 0.357(7) Uiso R . P 4 1 .
H1321 H 0.5088 0.6666 0.6334 0.1137 0.357(7) Uiso R . P 4 1 .
H1322 H 0.4741 0.6937 0.5753 0.1141 0.357(7) Uiso R . P 4 1 .
H4301 H 0.5410 0.8711 0.5911 0.0730 0.348(6) Uiso R . P 4 2 .
H4302 H 0.5354 0.8073 0.5420 0.0735 0.348(6) Uiso R . P 4 2 .
H4312 H 0.5981 0.7423 0.6317 0.0880 0.348(6) Uiso R . P 4 2 .
H4311 H 0.5791 0.6832 0.5825 0.0883 0.348(6) Uiso R . P 4 2 .
H4322 H 0.5018 0.6597 0.6483 0.0892 0.348(6) Uiso R . P 4 2 .
H4321 H 0.4881 0.7666 0.6495 0.0890 0.348(6) Uiso R . P 4 2 .
H4323 H 0.4696 0.7087 0.6008 0.0890 0.348(6) Uiso R . P 4 2 .
H5302 H 0.5671 0.8404 0.6171 0.0730 0.295(7) Uiso R . P 4 3 .
H5301 H 0.6091 0.7512 0.6117 0.0729 0.295(7) Uiso R . P 4 3 .
H5312 H 0.5029 0.7988 0.5482 0.0770 0.295(7) Uiso R . P 4 3 .
H5311 H 0.5493 0.7149 0.5358 0.0770 0.295(7) Uiso R . P 4 3 .
H5321 H 0.4485 0.6758 0.5789 0.1170 0.295(7) Uiso R . P 4 3 .
H5323 H 0.4789 0.7221 0.6286 0.1170 0.295(7) Uiso R . P 4 3 .
H5322 H 0.5125 0.6341 0.6030 0.1168 0.295(7) Uiso R . P 4 3 .
H1342 H 0.6168 1.1059 0.4430 0.1224 0.619(9) Uiso R . P 5 1 .
H1341 H 0.6555 1.0177 0.4231 0.1226 0.619(9) Uiso R . P 5 1 .
H1352 H 0.5431 1.0091 0.4855 0.1201 0.619(9) Uiso R . P 5 1 .
H1351 H 0.5838 0.9205 0.4701 0.1198 0.619(9) Uiso R . P 5 1 .
H1361 H 0.4941 0.9555 0.4123 0.1548 0.619(9) Uiso R . P 5 1 .
H1363 H 0.5376 1.0372 0.3913 0.1549 0.619(9) Uiso R . P 5 1 .
H1362 H 0.5611 0.9335 0.3855 0.1550 0.619(9) Uiso R . P 5 1 .
H4342 H 0.6654 1.0699 0.4233 0.1028 0.381(9) Uiso R . P 5 2 .
H4341 H 0.6595 0.9625 0.4352 0.1026 0.381(9) Uiso R . P 5 2 .
H4351 H 0.5545 1.0605 0.4701 0.1131 0.381(9) Uiso R . P 5 2 .
H4352 H 0.5636 1.0709 0.4104 0.1130 0.381(9) Uiso R . P 5 2 .
H4362 H 0.5034 0.9350 0.4230 0.1491 0.381(9) Uiso R . P 5 2 .
H4363 H 0.5572 0.8986 0.4600 0.1490 0.381(9) Uiso R . P 5 2 .
H4361 H 0.5709 0.9057 0.4011 0.1491 0.381(9) Uiso R . P 5 2 .
H1381 H 0.8850 1.0616 0.3847 0.0952 1.0000 Uiso R . . . . .
H1382 H 0.8299 1.1422 0.3813 0.0954 1.0000 Uiso R . . . . .
H1391 H 0.8392 1.0534 0.3003 0.1352 1.0000 Uiso R . . . . .
H1392 H 0.8154 0.9674 0.3340 0.1367 1.0000 Uiso R . . . . .
H1401 H 0.7359 1.0429 0.2863 0.2194 1.0000 Uiso R . . . . .
H1402 H 0.7421 1.1269 0.3270 0.2191 1.0000 Uiso R . . . . .
H1403 H 0.7195 1.0256 0.3455 0.2190 1.0000 Uiso R . . . . .
H1421 H 0.6961 0.8556 0.4574 0.1132 0.534(8) Uiso R . P 6 1 .
H1422 H 0.7184 0.7592 0.4795 0.1138 0.534(8) Uiso R . P 6 1 .
H1431 H 0.7884 0.8609 0.4044 0.1151 0.534(8) Uiso R . P 6 1 .
H1432 H 0.8085 0.7627 0.4251 0.1152 0.534(8) Uiso R . P 6 1 .
H1441 H 0.7456 0.7385 0.3506 0.1802 0.534(8) Uiso R . P 6 1 .
H1443 H 0.6904 0.7992 0.3751 0.1797 0.534(8) Uiso R . P 6 1 .
H1442 H 0.7061 0.7023 0.3983 0.1800 0.534(8) Uiso R . P 6 1 .
H4422 H 0.8006 0.8166 0.4315 0.1420 0.466(8) Uiso R . P 6 2 .
H4421 H 0.7390 0.8818 0.4315 0.1420 0.466(8) Uiso R . P 6 2 .
H4431 H 0.7050 0.7284 0.4834 0.1603 0.466(8) Uiso R . P 6 2 .
H4432 H 0.7369 0.6992 0.4310 0.1601 0.466(8) Uiso R . P 6 2 .
H4442 H 0.6300 0.7216 0.4153 0.1880 0.466(8) Uiso R . P 6 2 .
H4443 H 0.6304 0.8190 0.4421 0.1879 0.466(8) Uiso R . P 6 2 .
H4441 H 0.6640 0.8064 0.3888 0.1878 0.466(8) Uiso R . P 6 2 .
H1451 H 0.8961 0.6055 0.6308 0.0641 1.0000 Uiso R . . . . .
H1483 H 0.8362 0.3892 0.6122 0.1408 1.0000 Uiso R . . . . .
H1482 H 0.8812 0.4513 0.6463 0.1414 1.0000 Uiso R . . . . .
H1481 H 0.8052 0.4515 0.6544 0.1404 1.0000 Uiso R . . . . .
H1491 H 0.7556 0.4693 0.5533 0.1259 1.0000 Uiso R . . . . .
H1492 H 0.7366 0.5363 0.5999 0.1256 1.0000 Uiso R . . . . .
H1493 H 0.7594 0.5777 0.5466 0.1255 1.0000 Uiso R . . . . .
H1503 H 0.8643 0.4457 0.5299 0.1213 1.0000 Uiso R . . . . .
H1502 H 0.9223 0.4942 0.5575 0.1221 1.0000 Uiso R . . . . .
H1501 H 0.8776 0.5516 0.5210 0.1221 1.0000 Uiso R . . . . .
H461 H 0.5342 0.8179 0.1440 0.0815 1.0000 Uiso R . . . . .
H2321 H 0.1634 0.8115 0.2946 0.0843 0.257(8) Uiso R . P 1 2 .
H2322 H 0.2119 0.8401 0.2526 0.0843 0.257(8) Uiso R . P 1 2 .
H2323 H 0.1661 0.7575 0.2435 0.0843 0.257(8) Uiso R . P 1 2 .
H1461 H 0.8266 0.6859 0.6760 0.0760 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.08919(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.517(5) yes
C1 . C24 . 1.392(5) yes
C1 . C25 . 1.399(5) yes
C2 . C3 . 1.520(5) yes
C2 . H21 . 0.984 no
C2 . H22 . 0.947 no
C3 . C4 . 1.417(5) yes
C3 . C28 . 1.390(5) yes
C4 . C5 . 1.392(5) yes
C4 . C45 . 1.528(5) yes
C5 . C6 . 1.386(6) yes
C5 . H51 . 0.935 no
C6 . C7 . 1.389(5) yes
C6 . H61 . 0.928 no
C7 . C8 . 1.513(6) yes
C7 . C28 . 1.390(5) yes
C8 . C9 . 1.505(6) yes
C8 . H81 . 0.974 no
C8 . H82 . 0.993 no
C9 . C10 . 1.401(7) yes
C9 . C27 . 1.394(6) yes
C10 . C11 . 1.357(8) yes
C10 . H101 . 0.941 no
C11 . C12 . 1.417(8) yes
C11 . H111 . 0.933 no
C12 . C13 . 1.357(8) yes
C12 . H121 . 0.922 no
C13 . C14 . 1.509(6) yes
C13 . C27 . 1.392(7) yes
C14 . C15 . 1.524(7) yes
C14 . H141 . 0.984 no
C14 . H142 . 0.977 no
C15 . C16 . 1.404(7) yes
C15 . C26 . 1.386(6) yes
C16 . C17 . 1.382(8) yes
C16 . H161 . 0.944 no
C17 . C18 . 1.389(6) yes
C17 . H171 . 0.931 no
C18 . C19 . 1.368(6) yes
C18 . H181 . 0.930 no
C19 . C20 . 1.534(5) yes
C19 . C26 . 1.391(7) yes
C20 . C21 . 1.516(5) yes
C20 . H201 . 0.995 no
C20 . H202 . 0.947 no
C21 . C22 . 1.396(6) yes
C21 . C25 . 1.397(5) yes
C22 . C23 . 1.352(6) yes
C22 . H221 . 0.919 no
C23 . C24 . 1.367(5) yes
C23 . H231 . 0.935 no
C24 . H241 . 0.950 no
C25 . O29 . 1.373(4) yes
C26 . O33 . 1.379(5) yes
C27 . O37 . 1.377(6) yes
C28 . O41 . 1.390(4) yes
O29 . C30 . 1.445(4) yes
O29 . C230 . 1.431(5) yes
O29 . C330 . 1.449(5) yes
C30 . C31 . 1.529(5) yes
C30 . H301 . 0.963 no
C30 . H302 . 0.972 no
C31 . C32 . 1.550(5) yes
C31 . H311 . 0.963 no
C31 . H312 . 0.956 no
C32 . H323 . 0.955 no
C32 . H322 . 0.961 no
C32 . H321 . 0.960 no
C230 . C231 . 1.520(5) yes
C230 . H2301 . 0.972 no
C230 . H2302 . 0.969 no
C231 . C232 . 1.534(5) yes
C231 . H2311 . 0.969 no
C231 . H2312 . 0.976 no
C232 . H2321 . 0.950 no
C232 . H2322 . 0.950 no
C232 . H2323 . 0.950 no
C330 . C331 . 1.527(5) yes
C330 . H3301 . 0.973 no
C330 . H3302 . 0.973 no
C331 . C332 . 1.545(5) yes
C331 . H3311 . 0.970 no
C331 . H3312 . 0.970 no
C332 . H3323 . 0.960 no
C332 . H3322 . 0.960 no
C332 . H3321 . 0.959 no
O33 . C34 . 1.445(5) yes
O33 . C234 . 1.448(5) yes
C34 . C35 . 1.520(5) yes
C34 . H341 . 0.999 no
C34 . H342 . 0.969 no
C35 . C36 . 1.530(5) yes
C35 . H351 . 1.002 no
C35 . H352 . 0.984 no
C36 . H363 . 0.975 no
C36 . H362 . 0.962 no
C36 . H361 . 0.980 no
C234 . C235 . 1.530(5) yes
C234 . H2341 . 0.972 no
C234 . H2342 . 0.970 no
C235 . C236 . 1.537(5) yes
C235 . H2351 . 0.964 no
C235 . H2352 . 0.977 no
C236 . H2363 . 0.960 no
C236 . H2362 . 0.959 no
C236 . H2361 . 0.967 no
O37 . C38 . 1.439(4) yes
C38 . C39 . 1.520(4) yes
C38 . H381 . 0.959 no
C38 . H382 . 0.962 no
C39 . C40 . 1.524(5) yes
C39 . H391 . 0.970 no
C39 . H392 . 0.986 no
C40 . H401 . 0.971 no
C40 . H402 . 0.966 no
C40 . H403 . 0.961 no
O41 . C42 . 1.466(4) yes
O41 . C242 . 1.426(5) yes
C42 . C43 . 1.520(5) yes
C42 . H421 . 0.965 no
C42 . H422 . 0.950 no
C43 . C44 . 1.534(5) yes
C43 . H431 . 0.958 no
C43 . H432 . 0.979 no
C44 . H443 . 0.965 no
C44 . H442 . 0.959 no
C44 . H441 . 0.960 no
C242 . C243 . 1.519(5) yes
C242 . H2421 . 0.976 no
C242 . H2422 . 0.980 no
C243 . C244 . 1.538(5) yes
C243 . H2431 . 0.972 no
C243 . H2432 . 0.977 no
C244 . H2443 . 0.966 no
C244 . H2442 . 0.959 no
C244 . H2441 . 0.964 no
C45 . O46 . 1.435(5) yes
C45 . C47 . 1.533(5) yes
C45 . H451 . 0.973 no
O46 . H461 . 0.831 no
C47 . C48 . 1.536(7) yes
C47 . C49 . 1.543(7) yes
C47 . C50 . 1.513(7) yes
C48 . H482 . 0.968 no
C48 . H483 . 0.967 no
C48 . H481 . 0.962 no
C49 . H491 . 0.958 no
C49 . H493 . 0.972 no
C49 . H492 . 0.961 no
C50 . H502 . 0.962 no
C50 . H501 . 0.969 no
C50 . H503 . 0.964 no
C101 . C102 . 1.517(6) yes
C101 . C124 . 1.409(6) yes
C101 . C125 . 1.379(6) yes
C102 . C103 . 1.533(6) yes
C102 . H1022 . 0.985 no
C102 . H1021 . 0.949 no
C103 . C104 . 1.396(5) yes
C103 . C128 . 1.398(7) yes
C104 . C105 . 1.405(6) yes
C104 . C145 . 1.525(6) yes
C105 . C106 . 1.386(6) yes
C105 . H1051 . 0.920 no
C106 . C107 . 1.381(6) yes
C106 . H1061 . 0.961 no
C107 . C108 . 1.509(6) yes
C107 . C128 . 1.409(6) yes
C108 . C109 . 1.515(6) yes
C108 . H1082 . 0.967 no
C108 . H1081 . 0.965 no
C109 . C110 . 1.411(6) yes
C109 . C127 . 1.394(6) yes
C110 . C111 . 1.385(7) yes
C110 . H1101 . 0.937 no
C111 . C112 . 1.379(6) yes
C111 . H1111 . 0.936 no
C112 . C113 . 1.381(6) yes
C112 . H1121 . 0.925 no
C113 . C114 . 1.509(6) yes
C113 . C127 . 1.392(6) yes
C114 . C115 . 1.511(6) yes
C114 . H1142 . 0.979 no
C114 . H1141 . 0.971 no
C115 . C116 . 1.383(6) yes
C115 . C126 . 1.398(6) yes
C116 . C117 . 1.420(6) yes
C116 . H1161 . 0.925 no
C117 . C118 . 1.359(6) yes
C117 . H1171 . 0.918 no
C118 . C119 . 1.413(5) yes
C118 . H1181 . 0.939 no
C119 . C120 . 1.492(6) yes
C119 . C126 . 1.400(6) yes
C120 . C121 . 1.516(6) yes
C120 . H1202 . 0.952 no
C120 . H1201 . 0.960 no
C121 . C122 . 1.435(6) yes
C121 . C125 . 1.398(5) yes
C122 . C123 . 1.369(8) yes
C122 . H1221 . 0.917 no
C123 . C124 . 1.380(7) yes
C123 . H1231 . 0.929 no
C124 . H1241 . 0.920 no
C125 . O129 . 1.377(5) yes
C126 . O133 . 1.379(5) yes
C127 . O137 . 1.373(5) yes
C128 . O141 . 1.362(5) yes
O129 . C130 . 1.439(5) yes
O129 . C430 . 1.441(5) yes
O129 . C530 . 1.453(5) yes
C130 . C131 . 1.525(5) yes
C130 . H1302 . 0.970 no
C130 . H1301 . 0.977 no
C131 . C132 . 1.538(5) yes
C131 . H1312 . 0.970 no
C131 . H1311 . 0.972 no
C132 . H1323 . 1.061 no
C132 . H1321 . 1.057 no
C132 . H1322 . 1.031 no
C430 . C431 . 1.525(5) yes
C430 . H4301 . 0.972 no
C430 . H4302 . 0.980 no
C431 . C432 . 1.535(5) yes
C431 . H4312 . 0.967 no
C431 . H4311 . 0.980 no
C432 . H4322 . 0.967 no
C432 . H4321 . 0.962 no
C432 . H4323 . 0.968 no
C530 . C531 . 1.526(5) yes
C530 . H5302 . 0.963 no
C530 . H5301 . 0.965 no
C531 . C532 . 1.538(5) yes
C531 . H5312 . 0.971 no
C531 . H5311 . 0.968 no
C532 . H5321 . 0.974 no
C532 . H5323 . 0.978 no
C532 . H5322 . 0.977 no
O133 . C134 . 1.430(5) yes
O133 . C434 . 1.438(5) yes
C134 . C135 . 1.520(5) yes
C134 . H1342 . 0.971 no
C134 . H1341 . 0.989 no
C135 . C136 . 1.539(5) yes
C135 . H1352 . 0.985 no
C135 . H1351 . 0.969 no
C136 . H1361 . 0.976 no
C136 . H1363 . 0.975 no
C136 . H1362 . 0.972 no
C434 . C435 . 1.528(5) yes
C434 . H4342 . 0.981 no
C434 . H4341 . 0.970 no
C435 . C436 . 1.540(5) yes
C435 . H4351 . 0.975 no
C435 . H4352 . 0.970 no
C436 . H4362 . 0.972 no
C436 . H4363 . 0.962 no
C436 . H4361 . 0.963 no
O137 . C138 . 1.433(4) yes
C138 . C139 . 1.514(4) yes
C138 . H1381 . 0.983 no
C138 . H1382 . 0.988 no
C139 . C140 . 1.517(5) yes
C139 . H1391 . 0.980 no
C139 . H1392 . 0.971 no
C140 . H1401 . 0.984 no
C140 . H1402 . 0.975 no
C140 . H1403 . 0.989 no
O141 . C142 . 1.412(5) yes
O141 . C442 . 1.438(5) yes
C142 . C143 . 1.505(5) yes
C142 . H1421 . 0.980 no
C142 . H1422 . 0.967 no
C143 . C144 . 1.538(5) yes
C143 . H1431 . 0.973 no
C143 . H1432 . 0.971 no
C144 . H1441 . 0.965 no
C144 . H1443 . 0.963 no
C144 . H1442 . 0.965 no
C442 . C443 . 1.525(5) yes
C442 . H4422 . 0.977 no
C442 . H4421 . 0.981 no
C443 . C444 . 1.537(5) yes
C443 . H4431 . 0.974 no
C443 . H4432 . 0.968 no
C444 . H4442 . 0.961 no
C444 . H4443 . 0.957 no
C444 . H4441 . 0.959 no
C145 . O146 . 1.412(5) yes
C145 . C147 . 1.542(6) yes
C145 . H1451 . 0.964 no
O146 . H1461 . 0.950 no
C147 . C148 . 1.508(7) yes
C147 . C149 . 1.549(8) yes
C147 . C150 . 1.510(7) yes
C148 . H1483 . 0.959 no
C148 . H1482 . 0.988 no
C148 . H1481 . 0.981 no
C149 . H1491 . 0.986 no
C149 . H1492 . 0.969 no
C149 . H1493 . 0.963 no
C150 . H1503 . 0.975 no
C150 . H1502 . 0.960 no
C150 . H1501 . 0.977 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.0(3) yes
C2 . C1 . C25 . 122.0(3) yes
C24 . C1 . C25 . 117.9(3) yes
C1 . C2 . C3 . 110.2(3) yes
C1 . C2 . H21 . 110.2 no
C3 . C2 . H21 . 107.0 no
C1 . C2 . H22 . 110.1 no
C3 . C2 . H22 . 110.1 no
H21 . C2 . H22 . 109.2 no
C2 . C3 . C4 . 124.2(3) yes
C2 . C3 . C28 . 117.7(3) yes
C4 . C3 . C28 . 117.7(3) yes
C3 . C4 . C5 . 118.2(3) yes
C3 . C4 . C45 . 126.2(3) yes
C5 . C4 . C45 . 115.6(3) yes
C4 . C5 . C6 . 122.3(3) yes
C4 . C5 . H51 . 119.6 no
C6 . C5 . H51 . 118.1 no
C5 . C6 . C7 . 120.3(3) yes
C5 . C6 . H61 . 122.3 no
C7 . C6 . H61 . 117.4 no
C6 . C7 . C8 . 121.7(4) yes
C6 . C7 . C28 . 117.0(3) yes
C8 . C7 . C28 . 121.1(3) yes
C7 . C8 . C9 . 112.8(4) yes
C7 . C8 . H81 . 106.7 no
C9 . C8 . H81 . 109.6 no
C7 . C8 . H82 . 110.8 no
C9 . C8 . H82 . 107.2 no
H81 . C8 . H82 . 109.8 no
C8 . C9 . C10 . 119.6(4) yes
C8 . C9 . C27 . 122.1(4) yes
C10 . C9 . C27 . 118.2(4) yes
C9 . C10 . C11 . 122.4(5) yes
C9 . C10 . H101 . 120.1 no
C11 . C10 . H101 . 117.5 no
C10 . C11 . C12 . 117.3(6) yes
C10 . C11 . H111 . 122.7 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 122.3(5) yes
C11 . C12 . H121 . 118.6 no
C13 . C12 . H121 . 119.1 no
C12 . C13 . C14 . 119.2(5) yes
C12 . C13 . C27 . 119.0(4) yes
C14 . C13 . C27 . 121.6(5) yes
C13 . C14 . C15 . 110.1(4) yes
C13 . C14 . H141 . 108.5 no
C15 . C14 . H141 . 109.5 no
C13 . C14 . H142 . 111.7 no
C15 . C14 . H142 . 107.7 no
H141 . C14 . H142 . 109.3 no
C14 . C15 . C16 . 121.1(4) yes
C14 . C15 . C26 . 119.7(4) yes
C16 . C15 . C26 . 118.3(5) yes
C15 . C16 . C17 . 120.1(4) yes
C15 . C16 . H161 . 120.8 no
C17 . C16 . H161 . 119.1 no
C16 . C17 . C18 . 119.7(5) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 119.8 no
C17 . C18 . C19 . 121.3(5) yes
C17 . C18 . H181 . 119.0 no
C19 . C18 . H181 . 119.7 no
C18 . C19 . C20 . 120.5(4) yes
C18 . C19 . C26 . 118.5(4) yes
C20 . C19 . C26 . 120.9(4) yes
C19 . C20 . C21 . 110.1(3) yes
C19 . C20 . H201 . 108.5 no
C21 . C20 . H201 . 109.4 no
C19 . C20 . H202 . 107.8 no
C21 . C20 . H202 . 111.8 no
H201 . C20 . H202 . 109.2 no
C20 . C21 . C22 . 120.3(3) yes
C20 . C21 . C25 . 121.9(3) yes
C22 . C21 . C25 . 117.8(3) yes
C21 . C22 . C23 . 120.9(3) yes
C21 . C22 . H221 . 119.8 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 121.2(4) yes
C22 . C23 . H231 . 119.7 no
C24 . C23 . H231 . 119.0 no
C1 . C24 . C23 . 120.6(3) yes
C1 . C24 . H241 . 120.0 no
C23 . C24 . H241 . 119.4 no
C1 . C25 . C21 . 121.2(3) yes
C1 . C25 . O29 . 118.8(3) yes
C21 . C25 . O29 . 119.9(3) yes
C19 . C26 . C15 . 121.7(4) yes
C19 . C26 . O33 . 119.1(3) yes
C15 . C26 . O33 . 119.0(4) yes
C9 . C27 . C13 . 120.5(5) yes
C9 . C27 . O37 . 119.0(4) yes
C13 . C27 . O37 . 120.4(4) yes
C3 . C28 . C7 . 124.0(3) yes
C3 . C28 . O41 . 117.7(3) yes
C7 . C28 . O41 . 118.2(3) yes
C25 . O29 . C30 . 117.5(5) yes
C25 . O29 . C230 . 110.0(6) yes
C25 . O29 . C330 . 109.2(10) yes
O29 . C30 . C31 . 112.2(5) yes
O29 . C30 . H301 . 106.8 no
C31 . C30 . H301 . 108.8 no
O29 . C30 . H302 . 108.9 no
C31 . C30 . H302 . 110.2 no
H301 . C30 . H302 . 109.8 no
C30 . C31 . C32 . 110.4(6) yes
C30 . C31 . H311 . 108.0 no
C32 . C31 . H311 . 107.6 no
C30 . C31 . H312 . 110.0 no
C32 . C31 . H312 . 112.3 no
H311 . C31 . H312 . 108.3 no
C31 . C32 . H323 . 111.6 no
C31 . C32 . H322 . 108.6 no
H323 . C32 . H322 . 108.9 no
C31 . C32 . H321 . 110.8 no
H323 . C32 . H321 . 109.3 no
H322 . C32 . H321 . 107.6 no
O29 . C230 . C231 . 104.0(7) yes
O29 . C230 . H2301 . 109.4 no
C231 . C230 . H2301 . 111.8 no
O29 . C230 . H2302 . 110.5 no
C231 . C230 . H2302 . 111.2 no
H2301 . C230 . H2302 . 109.8 no
C230 . C231 . C232 . 105.5(8) yes
C230 . C231 . H2311 . 111.0 no
C232 . C231 . H2311 . 111.3 no
C230 . C231 . H2312 . 110.1 no
C232 . C231 . H2312 . 110.0 no
H2311 . C231 . H2312 . 109.0 no
C231 . C232 . H2321 . 109.1 no
C231 . C232 . H2322 . 109.7 no
H2321 . C232 . H2322 . 109.5 no
C231 . C232 . H2323 . 109.5 no
H2321 . C232 . H2323 . 109.5 no
H2322 . C232 . H2323 . 109.5 no
O29 . C330 . C331 . 111.0(8) yes
O29 . C330 . H3301 . 108.9 no
C331 . C330 . H3301 . 109.5 no
O29 . C330 . H3302 . 109.1 no
C331 . C330 . H3302 . 108.1 no
H3301 . C330 . H3302 . 110.2 no
C330 . C331 . C332 . 112.4(9) yes
C330 . C331 . H3311 . 108.7 no
C332 . C331 . H3311 . 108.1 no
C330 . C331 . H3312 . 108.4 no
C332 . C331 . H3312 . 109.7 no
H3311 . C331 . H3312 . 109.5 no
C331 . C332 . H3323 . 110.0 no
C331 . C332 . H3322 . 110.1 no
H3323 . C332 . H3322 . 109.2 no
C331 . C332 . H3321 . 110.0 no
H3323 . C332 . H3321 . 109.2 no
H3322 . C332 . H3321 . 108.4 no
C26 . O33 . C34 . 114.9(5) yes
C26 . O33 . C234 . 127.6(10) yes
O33 . C34 . C35 . 106.9(4) yes
O33 . C34 . H341 . 109.1 no
C35 . C34 . H341 . 105.5 no
O33 . C34 . H342 . 113.0 no
C35 . C34 . H342 . 114.2 no
H341 . C34 . H342 . 107.9 no
C34 . C35 . C36 . 108.5(5) yes
C34 . C35 . H351 . 111.9 no
C36 . C35 . H351 . 110.0 no
C34 . C35 . H352 . 105.3 no
C36 . C35 . H352 . 109.0 no
H351 . C35 . H352 . 111.9 no
C35 . C36 . H363 . 108.7 no
C35 . C36 . H362 . 109.5 no
H363 . C36 . H362 . 109.7 no
C35 . C36 . H361 . 108.5 no
H363 . C36 . H361 . 109.7 no
H362 . C36 . H361 . 110.7 no
O33 . C234 . C235 . 114.2(9) yes
O33 . C234 . H2341 . 108.3 no
C235 . C234 . H2341 . 107.8 no
O33 . C234 . H2342 . 108.2 no
C235 . C234 . H2342 . 108.8 no
H2341 . C234 . H2342 . 109.5 no
C234 . C235 . C236 . 107.5(9) yes
C234 . C235 . H2351 . 108.4 no
C236 . C235 . H2351 . 109.0 no
C234 . C235 . H2352 . 110.7 no
C236 . C235 . H2352 . 112.4 no
H2351 . C235 . H2352 . 108.9 no
C235 . C236 . H2363 . 109.0 no
C235 . C236 . H2362 . 111.3 no
H2363 . C236 . H2362 . 109.1 no
C235 . C236 . H2361 . 108.9 no
H2363 . C236 . H2361 . 109.4 no
H2362 . C236 . H2361 . 109.1 no
C27 . O37 . C38 . 111.3(3) yes
O37 . C38 . C39 . 109.0(4) yes
O37 . C38 . H381 . 106.2 no
C39 . C38 . H381 . 107.7 no
O37 . C38 . H382 . 112.3 no
C39 . C38 . H382 . 110.2 no
H381 . C38 . H382 . 111.1 no
C38 . C39 . C40 . 112.1(4) yes
C38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 107.6 no
C38 . C39 . H392 . 110.2 no
C40 . C39 . H392 . 109.2 no
H391 . C39 . H392 . 108.0 no
C39 . C40 . H401 . 108.2 no
C39 . C40 . H402 . 109.2 no
H401 . C40 . H402 . 111.3 no
C39 . C40 . H403 . 107.6 no
H401 . C40 . H403 . 110.4 no
H402 . C40 . H403 . 110.1 no
C28 . O41 . C42 . 115.9(3) yes
C28 . O41 . C242 . 115.5(6) yes
O41 . C42 . C43 . 111.7(4) yes
O41 . C42 . H421 . 107.8 no
C43 . C42 . H421 . 108.0 no
O41 . C42 . H422 . 110.0 no
C43 . C42 . H422 . 109.9 no
H421 . C42 . H422 . 109.4 no
C42 . C43 . C44 . 110.0(5) yes
C42 . C43 . H431 . 106.7 no
C44 . C43 . H431 . 111.4 no
C42 . C43 . H432 . 107.8 no
C44 . C43 . H432 . 110.8 no
H431 . C43 . H432 . 109.9 no
C43 . C44 . H443 . 107.4 no
C43 . C44 . H442 . 110.1 no
H443 . C44 . H442 . 110.1 no
C43 . C44 . H441 . 109.9 no
H443 . C44 . H441 . 109.7 no
H442 . C44 . H441 . 109.8 no
O41 . C242 . C243 . 104.7(6) yes
O41 . C242 . H2421 . 111.1 no
C243 . C242 . H2421 . 109.5 no
O41 . C242 . H2422 . 110.7 no
C243 . C242 . H2422 . 112.8 no
H2421 . C242 . H2422 . 108.1 no
C242 . C243 . C244 . 108.2(7) yes
C242 . C243 . H2431 . 109.8 no
C244 . C243 . H2431 . 109.6 no
C242 . C243 . H2432 . 108.9 no
C244 . C243 . H2432 . 109.7 no
H2431 . C243 . H2432 . 110.7 no
C243 . C244 . H2443 . 110.3 no
C243 . C244 . H2442 . 108.4 no
H2443 . C244 . H2442 . 109.7 no
C243 . C244 . H2441 . 109.3 no
H2443 . C244 . H2441 . 109.3 no
H2442 . C244 . H2441 . 109.9 no
C4 . C45 . O46 . 113.1(3) yes
C4 . C45 . C47 . 115.9(3) yes
O46 . C45 . C47 . 108.2(3) yes
C4 . C45 . H451 . 107.0 no
O46 . C45 . H451 . 106.6 no
C47 . C45 . H451 . 105.3 no
C45 . O46 . H461 . 105.7 no
C45 . C47 . C48 . 108.9(4) yes
C45 . C47 . C49 . 107.5(4) yes
C48 . C47 . C49 . 108.3(4) yes
C45 . C47 . C50 . 114.4(3) yes
C48 . C47 . C50 . 108.6(5) yes
C49 . C47 . C50 . 109.0(4) yes
C47 . C48 . H482 . 108.9 no
C47 . C48 . H483 . 108.2 no
H482 . C48 . H483 . 109.5 no
C47 . C48 . H481 . 109.6 no
H482 . C48 . H481 . 108.7 no
H483 . C48 . H481 . 111.9 no
C47 . C49 . H491 . 108.1 no
C47 . C49 . H493 . 108.7 no
H491 . C49 . H493 . 109.7 no
C47 . C49 . H492 . 109.0 no
H491 . C49 . H492 . 110.6 no
H493 . C49 . H492 . 110.7 no
C47 . C50 . H502 . 108.5 no
C47 . C50 . H501 . 111.0 no
H502 . C50 . H501 . 106.5 no
C47 . C50 . H503 . 112.9 no
H502 . C50 . H503 . 108.8 no
H501 . C50 . H503 . 109.0 no
C102 . C101 . C124 . 118.3(4) yes
C102 . C101 . C125 . 122.7(4) yes
C124 . C101 . C125 . 119.0(4) yes
C101 . C102 . C103 . 110.6(3) yes
C101 . C102 . H1022 . 109.2 no
C103 . C102 . H1022 . 111.8 no
C101 . C102 . H1021 . 107.8 no
C103 . C102 . H1021 . 109.0 no
H1022 . C102 . H1021 . 108.2 no
C102 . C103 . C104 . 124.9(4) yes
C102 . C103 . C128 . 115.8(4) yes
C104 . C103 . C128 . 119.2(4) yes
C103 . C104 . C105 . 118.0(4) yes
C103 . C104 . C145 . 125.5(4) yes
C105 . C104 . C145 . 116.4(3) yes
C104 . C105 . C106 . 122.0(4) yes
C104 . C105 . H1051 . 119.7 no
C106 . C105 . H1051 . 118.2 no
C105 . C106 . C107 . 120.4(4) yes
C105 . C106 . H1061 . 122.0 no
C107 . C106 . H1061 . 117.7 no
C106 . C107 . C108 . 121.4(4) yes
C106 . C107 . C128 . 118.0(4) yes
C108 . C107 . C128 . 120.5(4) yes
C107 . C108 . C109 . 111.7(4) yes
C107 . C108 . H1082 . 111.9 no
C109 . C108 . H1082 . 111.4 no
C107 . C108 . H1081 . 107.5 no
C109 . C108 . H1081 . 106.5 no
H1082 . C108 . H1081 . 107.5 no
C108 . C109 . C110 . 118.4(4) yes
C108 . C109 . C127 . 122.5(4) yes
C110 . C109 . C127 . 119.0(4) yes
C109 . C110 . C111 . 119.0(4) yes
C109 . C110 . H1101 . 119.8 no
C111 . C110 . H1101 . 121.1 no
C110 . C111 . C112 . 120.4(4) yes
C110 . C111 . H1111 . 118.9 no
C112 . C111 . H1111 . 120.7 no
C111 . C112 . C113 . 122.1(4) yes
C111 . C112 . H1121 . 117.8 no
C113 . C112 . H1121 . 120.1 no
C112 . C113 . C114 . 120.0(4) yes
C112 . C113 . C127 . 117.7(4) yes
C114 . C113 . C127 . 122.3(4) yes
C113 . C114 . C115 . 109.2(3) yes
C113 . C114 . H1142 . 108.5 no
C115 . C114 . H1142 . 109.9 no
C113 . C114 . H1141 . 109.8 no
C115 . C114 . H1141 . 108.8 no
H1142 . C114 . H1141 . 110.7 no
C114 . C115 . C116 . 120.7(4) yes
C114 . C115 . C126 . 120.9(4) yes
C116 . C115 . C126 . 117.8(4) yes
C115 . C116 . C117 . 121.0(4) yes
C115 . C116 . H1161 . 119.1 no
C117 . C116 . H1161 . 119.9 no
C116 . C117 . C118 . 119.3(4) yes
C116 . C117 . H1171 . 119.7 no
C118 . C117 . H1171 . 121.0 no
C117 . C118 . C119 . 121.9(4) yes
C117 . C118 . H1181 . 120.0 no
C119 . C118 . H1181 . 118.1 no
C118 . C119 . C120 . 122.5(4) yes
C118 . C119 . C126 . 116.9(4) yes
C120 . C119 . C126 . 119.9(3) yes
C119 . C120 . C121 . 110.6(3) yes
C119 . C120 . H1202 . 110.4 no
C121 . C120 . H1202 . 108.0 no
C119 . C120 . H1201 . 108.4 no
C121 . C120 . H1201 . 109.2 no
H1202 . C120 . H1201 . 110.3 no
C120 . C121 . C122 . 119.1(4) yes
C120 . C121 . C125 . 123.8(4) yes
C122 . C121 . C125 . 116.9(4) yes
C121 . C122 . C123 . 120.7(4) yes
C121 . C122 . H1221 . 118.1 no
C123 . C122 . H1221 . 121.1 no
C122 . C123 . C124 . 120.7(4) yes
C122 . C123 . H1231 . 118.9 no
C124 . C123 . H1231 . 120.3 no
C101 . C124 . C123 . 120.2(4) yes
C101 . C124 . H1241 . 119.7 no
C123 . C124 . H1241 . 120.1 no
C121 . C125 . C101 . 122.2(4) yes
C121 . C125 . O129 . 117.9(4) yes
C101 . C125 . O129 . 119.9(3) yes
C119 . C126 . C115 . 122.7(4) yes
C119 . C126 . O133 . 118.5(4) yes
C115 . C126 . O133 . 118.7(4) yes
C109 . C127 . C113 . 121.7(4) yes
C109 . C127 . O137 . 119.1(4) yes
C113 . C127 . O137 . 119.2(4) yes
C107 . C128 . C103 . 121.7(4) yes
C107 . C128 . O141 . 117.7(4) yes
C103 . C128 . O141 . 119.8(4) yes
C125 . O129 . C130 . 122.2(6) yes
C125 . O129 . C430 . 122.0(6) yes
C125 . O129 . C530 . 99.9(5) yes
O129 . C130 . C131 . 106.4(6) yes
O129 . C130 . H1302 . 109.0 no
C131 . C130 . H1302 . 110.2 no
O129 . C130 . H1301 . 111.3 no
C131 . C130 . H1301 . 110.7 no
H1302 . C130 . H1301 . 109.2 no
C130 . C131 . C132 . 109.7(8) yes
C130 . C131 . H1312 . 109.2 no
C132 . C131 . H1312 . 106.7 no
C130 . C131 . H1311 . 109.9 no
C132 . C131 . H1311 . 112.6 no
H1312 . C131 . H1311 . 108.7 no
C131 . C132 . H1323 . 107.6 no
C131 . C132 . H1321 . 109.4 no
H1323 . C132 . H1321 . 111.6 no
C131 . C132 . H1322 . 104.8 no
H1323 . C132 . H1322 . 111.2 no
H1321 . C132 . H1322 . 111.8 no
O129 . C430 . C431 . 106.8(6) yes
O129 . C430 . H4301 . 111.5 no
C431 . C430 . H4301 . 111.4 no
O129 . C430 . H4302 . 109.4 no
C431 . C430 . H4302 . 108.9 no
H4301 . C430 . H4302 . 108.7 no
C430 . C431 . C432 . 107.5(7) yes
C430 . C431 . H4312 . 110.9 no
C432 . C431 . H4312 . 110.4 no
C430 . C431 . H4311 . 108.0 no
C432 . C431 . H4311 . 110.0 no
H4312 . C431 . H4311 . 110.0 no
C431 . C432 . H4322 . 109.8 no
C431 . C432 . H4321 . 109.6 no
H4322 . C432 . H4321 . 109.5 no
C431 . C432 . H4323 . 109.2 no
H4322 . C432 . H4323 . 109.5 no
H4321 . C432 . H4323 . 109.2 no
O129 . C530 . C531 . 107.0(6) yes
O129 . C530 . H5302 . 109.5 no
C531 . C530 . H5302 . 109.5 no
O129 . C530 . H5301 . 110.6 no
C531 . C530 . H5301 . 111.0 no
H5302 . C530 . H5301 . 109.1 no
C530 . C531 . C532 . 112.2(8) yes
C530 . C531 . H5312 . 110.6 no
C532 . C531 . H5312 . 106.2 no
C530 . C531 . H5311 . 108.8 no
C532 . C531 . H5311 . 108.9 no
H5312 . C531 . H5311 . 110.1 no
C531 . C532 . H5321 . 110.7 no
C531 . C532 . H5323 . 109.6 no
H5321 . C532 . H5323 . 109.5 no
C531 . C532 . H5322 . 106.7 no
H5321 . C532 . H5322 . 110.2 no
H5323 . C532 . H5322 . 110.1 no
C126 . O133 . C134 . 110.6(6) yes
C126 . O133 . C434 . 126.7(8) yes
O133 . C134 . C135 . 108.6(6) yes
O133 . C134 . H1342 . 111.0 no
C135 . C134 . H1342 . 111.0 no
O133 . C134 . H1341 . 107.8 no
C135 . C134 . H1341 . 108.9 no
H1342 . C134 . H1341 . 109.4 no
C134 . C135 . C136 . 105.7(6) yes
C134 . C135 . H1352 . 110.3 no
C136 . C135 . H1352 . 111.0 no
C134 . C135 . H1351 . 111.4 no
C136 . C135 . H1351 . 109.1 no
H1352 . C135 . H1351 . 109.3 no
C135 . C136 . H1361 . 109.0 no
C135 . C136 . H1363 . 109.6 no
H1361 . C136 . H1363 . 109.4 no
C135 . C136 . H1362 . 109.0 no
H1361 . C136 . H1362 . 110.4 no
H1363 . C136 . H1362 . 109.5 no
O133 . C434 . C435 . 113.3(8) yes
O133 . C434 . H4342 . 107.2 no
C435 . C434 . H4342 . 107.5 no
O133 . C434 . H4341 . 109.2 no
C435 . C434 . H4341 . 110.1 no
H4342 . C434 . H4341 . 109.4 no
C434 . C435 . C436 . 105.4(9) yes
C434 . C435 . H4351 . 110.7 no
C436 . C435 . H4351 . 113.4 no
C434 . C435 . H4352 . 109.5 no
C436 . C435 . H4352 . 109.1 no
H4351 . C435 . H4352 . 108.6 no
C435 . C436 . H4362 . 109.8 no
C435 . C436 . H4363 . 106.9 no
H4362 . C436 . H4363 . 109.1 no
C435 . C436 . H4361 . 111.8 no
H4362 . C436 . H4361 . 109.8 no
H4363 . C436 . H4361 . 109.2 no
C127 . O137 . C138 . 111.9(3) yes
O137 . C138 . C139 . 108.8(4) yes
O137 . C138 . H1381 . 108.7 no
C139 . C138 . H1381 . 108.8 no
O137 . C138 . H1382 . 108.0 no
C139 . C138 . H1382 . 109.5 no
H1381 . C138 . H1382 . 113.0 no
C138 . C139 . C140 . 110.4(5) yes
C138 . C139 . H1391 . 115.5 no
C140 . C139 . H1391 . 105.7 no
C138 . C139 . H1392 . 109.1 no
C140 . C139 . H1392 . 104.9 no
H1391 . C139 . H1392 . 110.7 no
C139 . C140 . H1401 . 107.8 no
C139 . C140 . H1402 . 108.7 no
H1401 . C140 . H1402 . 111.9 no
C139 . C140 . H1403 . 108.3 no
H1401 . C140 . H1403 . 109.0 no
H1402 . C140 . H1403 . 110.9 no
C128 . O141 . C142 . 117.6(7) yes
C128 . O141 . C442 . 110.3(9) yes
O141 . C142 . C143 . 105.0(6) yes
O141 . C142 . H1421 . 111.1 no
C143 . C142 . H1421 . 109.4 no
O141 . C142 . H1422 . 111.2 no
C143 . C142 . H1422 . 111.4 no
H1421 . C142 . H1422 . 108.7 no
C142 . C143 . C144 . 102.2(6) yes
C142 . C143 . H1431 . 111.7 no
C144 . C143 . H1431 . 112.6 no
C142 . C143 . H1432 . 110.4 no
C144 . C143 . H1432 . 111.2 no
H1431 . C143 . H1432 . 108.7 no
C143 . C144 . H1441 . 109.3 no
C143 . C144 . H1443 . 107.8 no
H1441 . C144 . H1443 . 110.9 no
C143 . C144 . H1442 . 109.9 no
H1441 . C144 . H1442 . 110.4 no
H1443 . C144 . H1442 . 108.5 no
O141 . C442 . C443 . 112.3(8) yes
O141 . C442 . H4422 . 109.4 no
C443 . C442 . H4422 . 111.4 no
O141 . C442 . H4421 . 106.8 no
C443 . C442 . H4421 . 107.3 no
H4422 . C442 . H4421 . 109.5 no
C442 . C443 . C444 . 108.2(8) yes
C442 . C443 . H4431 . 111.7 no
C444 . C443 . H4431 . 110.0 no
C442 . C443 . H4432 . 106.9 no
C444 . C443 . H4432 . 111.1 no
H4431 . C443 . H4432 . 109.0 no
C443 . C444 . H4442 . 106.1 no
C443 . C444 . H4443 . 108.7 no
H4442 . C444 . H4443 . 110.6 no
C443 . C444 . H4441 . 110.5 no
H4442 . C444 . H4441 . 110.7 no
H4443 . C444 . H4441 . 110.1 no
C104 . C145 . O146 . 113.3(3) yes
C104 . C145 . C147 . 114.6(3) yes
O146 . C145 . C147 . 108.9(4) yes
C104 . C145 . H1451 . 106.2 no
O146 . C145 . H1451 . 107.1 no
C147 . C145 . H1451 . 106.1 no
C145 . O146 . H1461 . 109.3 no
C145 . C147 . C148 . 108.6(4) yes
C145 . C147 . C149 . 112.0(4) yes
C148 . C147 . C149 . 107.6(5) yes
C145 . C147 . C150 . 111.2(4) yes
C148 . C147 . C150 . 107.6(4) yes
C149 . C147 . C150 . 109.7(4) yes
C147 . C148 . H1483 . 110.7 no
C147 . C148 . H1482 . 109.6 no
H1483 . C148 . H1482 . 108.2 no
C147 . C148 . H1481 . 111.7 no
H1483 . C148 . H1481 . 107.5 no
H1482 . C148 . H1481 . 109.0 no
C147 . C149 . H1491 . 108.0 no
C147 . C149 . H1492 . 108.6 no
H1491 . C149 . H1492 . 110.6 no
C147 . C149 . H1493 . 110.1 no
H1491 . C149 . H1493 . 108.6 no
H1492 . C149 . H1493 . 110.8 no
C147 . C150 . H1503 . 109.2 no
C147 . C150 . H1502 . 112.3 no
H1503 . C150 . H1502 . 109.1 no
C147 . C150 . H1501 . 109.6 no
H1503 . C150 . H1501 . 107.9 no
H1502 . C150 . H1501 . 108.6 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C2 . H21 . O46 . 134 0.984 2.265 3.033(4) yes
C20 . H202 . O146 4_664 161 0.947 2.585 3.497(5) yes
C35 . H351 . O29 . 143 1.002 2.596 3.448(11) yes
C236 . H351 . O29 . 153 1.138 2.596 3.648(11) yes
C236 . H351 . O33 . 123 1.138 2.575 3.340(11) yes
C102 . H1022 . O146 . 127 0.985 2.316 3.015(11) yes
C143 . H1431 . O137 . 145 0.973 2.567 3.413(11) yes


####################################################################### 
# 
# 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_8a
_database_code_depnum_ccdc_archive 'CCDC 1842832'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;

_cell_length_a                   11.9163(3)
_cell_length_b                   12.3039(3)
_cell_length_c                   13.9877(3)
_cell_angle_alpha                94.2680(7)
_cell_angle_beta                 103.0367(6)
_cell_angle_gamma                100.6984(6)
_cell_volume                     1948.71(8)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2


_chemical_formula_sum            'C47 H52 O4'
_chemical_formula_moiety         'C47 H52 O4'
_chemical_compound_source        ?
_chemical_formula_weight         680.93


_cell_measurement_reflns_used    105
_cell_measurement_theta_min      6
_cell_measurement_theta_max      79
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.164
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_max          0.426

_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             732
_exptl_absorpt_coefficient_mu    0.562

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.91
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            49238
_reflns_number_total             7144
_diffrn_reflns_av_R_equivalents  0.023


_diffrn_reflns_theta_min         3.267
_diffrn_reflns_theta_max         68.457
_diffrn_measured_fraction_theta_max 0.996

_diffrn_reflns_theta_full        68.457
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_reflns_limit_h_min              -14
_reflns_limit_h_max              13
_reflns_limit_k_min              -14
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              16

_oxford_diffrn_Wilson_B_factor   2.64
_oxford_diffrn_Wilson_scale      17.19

_atom_sites_solution_primary     Other
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.16
_refine_diff_density_max         0.21

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7115
_refine_ls_number_restraints     0
_refine_ls_number_parameters     461
_oxford_refine_ls_R_factor_ref   0.0380
_refine_ls_wR_factor_ref         0.0886
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_shift/su_max          0.0007719
_refine_ls_shift/su_mean         0.0000672


_oxford_reflns_number_all        7144
_refine_ls_R_factor_all          0.0381
_refine_ls_wR_factor_all         0.0886

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6992
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0885

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.45 3.20 0.840 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 1.04059(10) 0.81527(8) 0.26596(8) 0.0346 1.0000 Uani . . . . . .
C2 C 0.98734(11) 0.79167(9) 0.15501(8) 0.0388 1.0000 Uani . . . . . .
C3 C 0.92866(10) 0.67006(9) 0.12379(7) 0.0341 1.0000 Uani . . . . . .
C4 C 0.99458(10) 0.58762(9) 0.12400(8) 0.0373 1.0000 Uani . . . . . .
C5 C 0.94176(10) 0.47508(9) 0.10928(8) 0.0351 1.0000 Uani . . . . . .
C6 C 0.82194(9) 0.44291(8) 0.10152(7) 0.0302 1.0000 Uani . . . . . .
C7 C 0.75330(9) 0.52417(8) 0.09676(6) 0.0299 1.0000 Uani . . . . . .
C8 C 0.62744(9) 0.48830(9) 0.10410(7) 0.0320 1.0000 Uani . . . . . .
C9 C 0.63523(8) 0.42345(8) 0.19227(7) 0.0277 1.0000 Uani . . . . . .
C10 C 0.69839(8) 0.33809(8) 0.19389(7) 0.0275 1.0000 Uani . . . . . .
C11 C 0.71395(8) 0.27980(8) 0.27543(7) 0.0280 1.0000 Uani . . . . . .
C12 C 0.68128(8) 0.31684(8) 0.35943(7) 0.0277 1.0000 Uani . . . . . .
C13 C 0.63027(8) 0.40954(8) 0.36361(7) 0.0264 1.0000 Uani . . . . . .
C14 C 0.62683(8) 0.46691(8) 0.46289(7) 0.0294 1.0000 Uani . . . . . .
C15 C 0.74944(8) 0.53380(8) 0.51221(7) 0.0272 1.0000 Uani . . . . . .
C16 C 0.83635(9) 0.48086(9) 0.55992(7) 0.0309 1.0000 Uani . . . . . .
C17 C 0.95286(9) 0.53668(9) 0.59114(7) 0.0348 1.0000 Uani . . . . . .
C18 C 0.98416(9) 0.64500(9) 0.57092(7) 0.0335 1.0000 Uani . . . . . .
C19 C 0.90007(9) 0.70289(8) 0.52759(7) 0.0293 1.0000 Uani . . . . . .
C20 C 0.93750(10) 0.82222(8) 0.50687(8) 0.0344 1.0000 Uani . . . . . .
C21 C 1.01672(9) 0.83099(8) 0.43557(8) 0.0329 1.0000 Uani . . . . . .
C22 C 1.13910(10) 0.85448(9) 0.47028(9) 0.0407 1.0000 Uani . . . . . .
C23 C 1.21124(10) 0.85755(10) 0.40547(10) 0.0462 1.0000 Uani . . . . . .
C24 C 1.16235(10) 0.83765(9) 0.30443(10) 0.0436 1.0000 Uani . . . . . .
C25 C 0.96907(9) 0.81283(8) 0.33325(8) 0.0302 1.0000 Uani . . . . . .
C26 C 0.78174(8) 0.64727(8) 0.50305(7) 0.0274 1.0000 Uani . . . . . .
C27 C 0.59923(8) 0.45692(8) 0.27605(7) 0.0264 1.0000 Uani . . . . . .
C28 C 0.80646(10) 0.63573(8) 0.10161(7) 0.0317 1.0000 Uani . . . . . .
C29 C 0.75616(9) 0.32451(8) 0.10720(7) 0.0311 1.0000 Uani . . . . . .
O30 O 0.84831(6) 0.78829(6) 0.29824(5) 0.0307 1.0000 Uani . . . . . .
C31 C 0.79769(10) 0.88493(9) 0.28368(8) 0.0375 1.0000 Uani . . . . . .
C32 C 0.66617(10) 0.84960(10) 0.26286(8) 0.0394 1.0000 Uani . . . . . .
C33 C 0.60748(13) 0.94874(13) 0.24759(12) 0.0601 1.0000 Uani . . . . . .
O34 O 0.69502(6) 0.70646(6) 0.46990(5) 0.0313 1.0000 Uani . . . . . .
C35 C 0.66532(9) 0.76226(9) 0.55186(8) 0.0339 1.0000 Uani . . . . . .
C36 C 0.58792(11) 0.84135(10) 0.51613(8) 0.0403 1.0000 Uani . . . . . .
C37 C 0.55617(11) 0.90223(10) 0.60153(9) 0.0422 1.0000 Uani . . . . . .
O38 O 0.54078(6) 0.54436(6) 0.27346(5) 0.0316 1.0000 Uani . . . . . .
C39 C 0.41705(9) 0.50946(10) 0.26816(8) 0.0378 1.0000 Uani . . . . . .
C40 C 0.36183(11) 0.61053(12) 0.26113(8) 0.0452 1.0000 Uani . . . . . .
C41 C 0.35848(12) 0.65829(13) 0.16447(10) 0.0523 1.0000 Uani . . . . . .
O42 O 0.73575(7) 0.71405(6) 0.08843(5) 0.0364 1.0000 Uani . . . . . .
C43 C 0.70379(12) 0.73389(10) -0.01269(8) 0.0456 1.0000 Uani . . . . . .
C44 C 0.62412(12) 0.81498(11) -0.02333(10) 0.0506 1.0000 Uani . . . . . .
C45 C 0.59898(15) 0.84805(14) -0.12777(12) 0.0731 1.0000 Uani . . . . . .
C46 C 0.83056(10) 0.23719(8) 0.11235(7) 0.0341 1.0000 Uani . . . . . .
C47 C 0.93192(11) 0.24690(10) 0.18769(8) 0.0407 1.0000 Uani . . . . . .
C48 C 1.00253(13) 0.16875(11) 0.19103(11) 0.0516 1.0000 Uani . . . . . .
C49 C 0.97240(14) 0.07880(11) 0.11865(13) 0.0584 1.0000 Uani . . . . . .
C50 C 0.87165(15) 0.06691(10) 0.04440(12) 0.0598 1.0000 Uani . . . . . .
C51 C 0.80002(12) 0.14526(9) 0.04055(9) 0.0446 1.0000 Uani . . . . . .
H202 H 0.9801 0.8699 0.5697 0.0420 1.0000 Uiso R . . . . .
H201 H 0.8669 0.8529 0.4800 0.0406 1.0000 Uiso R . . . . .
H181 H 1.0665 0.6800 0.5866 0.0402 1.0000 Uiso R . . . . .
H171 H 1.0120 0.4983 0.6241 0.0421 1.0000 Uiso R . . . . .
H161 H 0.8146 0.4012 0.5688 0.0359 1.0000 Uiso R . . . . .
H352 H 0.7384 0.8083 0.5977 0.0416 1.0000 Uiso R . . . . .
H351 H 0.6229 0.7035 0.5868 0.0420 1.0000 Uiso R . . . . .
H362 H 0.6325 0.8978 0.4765 0.0491 1.0000 Uiso R . . . . .
H361 H 0.5140 0.7974 0.4637 0.0495 1.0000 Uiso R . . . . .
H373 H 0.5077 0.9566 0.5788 0.0622 1.0000 Uiso R . . . . .
H372 H 0.6280 0.9424 0.6526 0.0631 1.0000 Uiso R . . . . .
H371 H 0.5141 0.8497 0.6398 0.0621 1.0000 Uiso R . . . . .
H141 H 0.6012 0.4097 0.5058 0.0348 1.0000 Uiso R . . . . .
H142 H 0.5720 0.5164 0.4535 0.0343 1.0000 Uiso R . . . . .
H121 H 0.6995 0.2772 0.4182 0.0322 1.0000 Uiso R . . . . .
H111 H 0.7512 0.2152 0.2761 0.0323 1.0000 Uiso R . . . . .
H291 H 0.6917 0.3004 0.0445 0.0354 1.0000 Uiso R . . . . .
H82 H 0.5920 0.5546 0.1162 0.0380 1.0000 Uiso R . . . . .
H81 H 0.5774 0.4396 0.0441 0.0393 1.0000 Uiso R . . . . .
H391 H 0.4061 0.4726 0.3308 0.0460 1.0000 Uiso R . . . . .
H392 H 0.3786 0.4523 0.2081 0.0458 1.0000 Uiso R . . . . .
H402 H 0.4111 0.6742 0.3204 0.0579 1.0000 Uiso R . . . . .
H401 H 0.2759 0.5839 0.2713 0.0577 1.0000 Uiso R . . . . .
H413 H 0.3202 0.7254 0.1584 0.0801 1.0000 Uiso R . . . . .
H412 H 0.4409 0.6752 0.1501 0.0798 1.0000 Uiso R . . . . .
H411 H 0.3069 0.5972 0.1021 0.0804 1.0000 Uiso R . . . . .
H431 H 0.7788 0.7636 -0.0354 0.0556 1.0000 Uiso R . . . . .
H432 H 0.6669 0.6603 -0.0573 0.0558 1.0000 Uiso R . . . . .
H441 H 0.6622 0.8817 0.0295 0.0642 1.0000 Uiso R . . . . .
H442 H 0.5489 0.7822 -0.0024 0.0642 1.0000 Uiso R . . . . .
H451 H 0.5455 0.9035 -0.1342 0.1063 1.0000 Uiso R . . . . .
H452 H 0.6774 0.8874 -0.1462 0.1060 1.0000 Uiso R . . . . .
H453 H 0.5578 0.7748 -0.1833 0.1059 1.0000 Uiso R . . . . .
H22 H 1.0536 0.8159 0.1200 0.0456 1.0000 Uiso R . . . . .
H21 H 0.9269 0.8377 0.1315 0.0448 1.0000 Uiso R . . . . .
H241 H 1.2103 0.8395 0.2569 0.0489 1.0000 Uiso R . . . . .
H231 H 1.2996 0.8752 0.4319 0.0549 1.0000 Uiso R . . . . .
H221 H 1.1733 0.8687 0.5417 0.0491 1.0000 Uiso R . . . . .
H41 H 1.0784 0.6096 0.1328 0.0434 1.0000 Uiso R . . . . .
H51 H 0.9889 0.4218 0.1071 0.0428 1.0000 Uiso R . . . . .
H471 H 0.9524 0.3114 0.2390 0.0475 1.0000 Uiso R . . . . .
H481 H 1.0792 0.1772 0.2486 0.0631 1.0000 Uiso R . . . . .
H491 H 1.0223 0.0238 0.1208 0.0692 1.0000 Uiso R . . . . .
H501 H 0.8499 0.0031 -0.0046 0.0689 1.0000 Uiso R . . . . .
H511 H 0.7305 0.1415 -0.0135 0.0567 1.0000 Uiso R . . . . .
H311 H 0.8294 0.9388 0.3473 0.0450 1.0000 Uiso R . . . . .
H312 H 0.8245 0.9228 0.2281 0.0451 1.0000 Uiso R . . . . .
H321 H 0.6475 0.8107 0.3188 0.0456 1.0000 Uiso R . . . . .
H322 H 0.6408 0.7931 0.2038 0.0458 1.0000 Uiso R . . . . .
H332 H 0.5197 0.9239 0.2352 0.0897 1.0000 Uiso R . . . . .
H331 H 0.6325 1.0091 0.3095 0.0902 1.0000 Uiso R . . . . .
H333 H 0.6274 0.9846 0.1875 0.0907 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       174(4)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          0.2705(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.5217(16) yes
C1 . C24 . 1.3957(16) yes
C1 . C25 . 1.4035(14) yes
C2 . C3 . 1.5150(15) yes
C2 . H22 . 1.031 no
C2 . H21 . 1.010 no
C3 . C4 . 1.3933(15) yes
C3 . C28 . 1.3941(16) yes
C4 . C5 . 1.3897(16) yes
C4 . H41 . 0.962 no
C5 . C6 . 1.3860(15) yes
C5 . H51 . 0.942 no
C6 . C7 . 1.4007(14) yes
C6 . C29 . 1.5376(14) yes
C7 . C8 . 1.5117(15) yes
C7 . C28 . 1.3906(15) yes
C8 . C9 . 1.5128(13) yes
C8 . H82 . 1.006 no
C8 . H81 . 0.993 no
C9 . C10 . 1.3998(14) yes
C9 . C27 . 1.3956(14) yes
C10 . C11 . 1.3877(14) yes
C10 . C29 . 1.5366(13) yes
C11 . C12 . 1.3900(14) yes
C11 . H111 . 0.979 no
C12 . C13 . 1.3919(13) yes
C12 . H121 . 0.989 no
C13 . C14 . 1.5228(13) yes
C13 . C27 . 1.3995(14) yes
C14 . C15 . 1.5173(14) yes
C14 . H141 . 1.007 no
C14 . H142 . 0.968 no
C15 . C16 . 1.3948(14) yes
C15 . C26 . 1.4011(14) yes
C16 . C17 . 1.3848(15) yes
C16 . H161 . 0.991 no
C17 . C18 . 1.3837(16) yes
C17 . H171 . 0.970 no
C18 . C19 . 1.3907(14) yes
C18 . H181 . 0.964 no
C19 . C20 . 1.5222(14) yes
C19 . C26 . 1.4010(14) yes
C20 . C21 . 1.5168(14) yes
C20 . H202 . 0.993 no
C20 . H201 . 0.993 no
C21 . C22 . 1.3961(15) yes
C21 . C25 . 1.3997(15) yes
C22 . C23 . 1.3809(18) yes
C22 . H221 . 0.979 no
C23 . C24 . 1.3859(19) yes
C23 . H231 . 1.010 no
C24 . H241 . 0.968 no
C25 . O30 . 1.3786(12) yes
C26 . O34 . 1.3881(11) yes
C27 . O38 . 1.3844(11) yes
C28 . O42 . 1.3894(12) yes
C29 . C46 . 1.5106(14) yes
C29 . H291 . 1.010 no
O30 . C31 . 1.4374(12) yes
C31 . C32 . 1.5007(16) yes
C31 . H311 . 1.021 no
C31 . H312 . 1.017 no
C32 . C33 . 1.5201(16) yes
C32 . H321 . 0.993 no
C32 . H322 . 0.991 no
C33 . H332 . 1.004 no
C33 . H331 . 1.047 no
C33 . H333 . 1.031 no
O34 . C35 . 1.4378(12) yes
C35 . C36 . 1.4983(14) yes
C35 . H352 . 1.001 no
C35 . H351 . 1.022 no
C36 . C37 . 1.5189(15) yes
C36 . H362 . 1.060 no
C36 . H361 . 1.039 no
C37 . H373 . 0.987 no
C37 . H372 . 1.001 no
C37 . H371 . 1.004 no
O38 . C39 . 1.4404(12) yes
C39 . C40 . 1.5106(16) yes
C39 . H391 . 1.039 no
C39 . H392 . 1.014 no
C40 . C41 . 1.5091(17) yes
C40 . H402 . 1.076 no
C40 . H401 . 1.059 no
C41 . H413 . 1.015 no
C41 . H412 . 1.033 no
C41 . H411 . 1.092 no
O42 . C43 . 1.4312(13) yes
C43 . C44 . 1.4929(17) yes
C43 . H431 . 1.029 no
C43 . H432 . 1.023 no
C44 . C45 . 1.5251(18) yes
C44 . H441 . 1.023 no
C44 . H442 . 1.026 no
C45 . H451 . 1.012 no
C45 . H452 . 1.064 no
C45 . H453 . 1.102 no
C46 . C47 . 1.3918(17) yes
C46 . C51 . 1.3906(15) yes
C47 . C48 . 1.3872(16) yes
C47 . H471 . 0.984 no
C48 . C49 . 1.379(2) yes
C48 . H481 . 1.055 no
C49 . C50 . 1.375(2) yes
C49 . H491 . 0.979 no
C50 . C51 . 1.3975(19) yes
C50 . H501 . 0.958 no
C51 . H511 . 0.979 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 121.09(10) yes
C2 . C1 . C25 . 121.23(10) yes
C24 . C1 . C25 . 117.66(11) yes
C1 . C2 . C3 . 111.70(8) yes
C1 . C2 . H22 . 107.8 no
C3 . C2 . H22 . 111.4 no
C1 . C2 . H21 . 112.6 no
C3 . C2 . H21 . 107.8 no
H22 . C2 . H21 . 105.3 no
C2 . C3 . C4 . 121.38(10) yes
C2 . C3 . C28 . 120.94(9) yes
C4 . C3 . C28 . 117.48(10) yes
C3 . C4 . C5 . 121.60(10) yes
C3 . C4 . H41 . 118.8 no
C5 . C4 . H41 . 119.5 no
C4 . C5 . C6 . 119.79(9) yes
C4 . C5 . H51 . 119.1 no
C6 . C5 . H51 . 121.1 no
C5 . C6 . C7 . 119.26(9) yes
C5 . C6 . C29 . 125.59(9) yes
C7 . C6 . C29 . 114.89(9) yes
C6 . C7 . C8 . 117.47(9) yes
C6 . C7 . C28 . 119.67(10) yes
C8 . C7 . C28 . 122.02(9) yes
C7 . C8 . C9 . 104.86(8) yes
C7 . C8 . H82 . 111.2 no
C9 . C8 . H82 . 109.5 no
C7 . C8 . H81 . 112.1 no
C9 . C8 . H81 . 109.5 no
H82 . C8 . H81 . 109.6 no
C8 . C9 . C10 . 116.75(8) yes
C8 . C9 . C27 . 122.45(9) yes
C10 . C9 . C27 . 119.97(8) yes
C9 . C10 . C11 . 119.30(9) yes
C9 . C10 . C29 . 115.66(8) yes
C11 . C10 . C29 . 124.75(9) yes
C10 . C11 . C12 . 119.46(9) yes
C10 . C11 . H111 . 121.1 no
C12 . C11 . H111 . 119.3 no
C11 . C12 . C13 . 121.94(9) yes
C11 . C12 . H121 . 117.5 no
C13 . C12 . H121 . 120.5 no
C12 . C13 . C14 . 120.31(8) yes
C12 . C13 . C27 . 117.54(8) yes
C14 . C13 . C27 . 121.47(8) yes
C13 . C14 . C15 . 108.19(7) yes
C13 . C14 . H141 . 110.1 no
C15 . C14 . H141 . 110.1 no
C13 . C14 . H142 . 110.3 no
C15 . C14 . H142 . 109.4 no
H141 . C14 . H142 . 108.8 no
C14 . C15 . C16 . 120.29(9) yes
C14 . C15 . C26 . 121.28(8) yes
C16 . C15 . C26 . 118.14(9) yes
C15 . C16 . C17 . 120.96(10) yes
C15 . C16 . H161 . 119.2 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 119.43(9) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 120.8 no
C17 . C18 . C19 . 121.58(10) yes
C17 . C18 . H181 . 118.5 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.23(9) yes
C18 . C19 . C26 . 117.83(9) yes
C20 . C19 . C26 . 121.93(9) yes
C19 . C20 . C21 . 112.28(8) yes
C19 . C20 . H202 . 109.7 no
C21 . C20 . H202 . 108.7 no
C19 . C20 . H201 . 110.0 no
C21 . C20 . H201 . 109.6 no
H202 . C20 . H201 . 106.4 no
C20 . C21 . C22 . 120.85(10) yes
C20 . C21 . C25 . 120.88(9) yes
C22 . C21 . C25 . 118.24(10) yes
C21 . C22 . C23 . 120.90(11) yes
C21 . C22 . H221 . 118.9 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 119.99(11) yes
C22 . C23 . H231 . 119.8 no
C24 . C23 . H231 . 120.2 no
C1 . C24 . C23 . 121.32(11) yes
C1 . C24 . H241 . 116.5 no
C23 . C24 . H241 . 122.2 no
C1 . C25 . C21 . 121.87(10) yes
C1 . C25 . O30 . 119.41(9) yes
C21 . C25 . O30 . 118.69(9) yes
C15 . C26 . C19 . 121.36(9) yes
C15 . C26 . O34 . 119.57(8) yes
C19 . C26 . O34 . 119.07(9) yes
C13 . C27 . C9 . 120.66(9) yes
C13 . C27 . O38 . 120.48(8) yes
C9 . C27 . O38 . 118.65(8) yes
C3 . C28 . C7 . 121.12(9) yes
C3 . C28 . O42 . 120.00(9) yes
C7 . C28 . O42 . 118.81(10) yes
C6 . C29 . C10 . 104.41(7) yes
C6 . C29 . C46 . 114.70(9) yes
C10 . C29 . C46 . 115.58(8) yes
C6 . C29 . H291 . 107.9 no
C10 . C29 . H291 . 108.3 no
C46 . C29 . H291 . 105.6 no
C25 . O30 . C31 . 113.77(8) yes
O30 . C31 . C32 . 108.73(9) yes
O30 . C31 . H311 . 107.5 no
C32 . C31 . H311 . 110.4 no
O30 . C31 . H312 . 109.4 no
C32 . C31 . H312 . 112.5 no
H311 . C31 . H312 . 108.2 no
C31 . C32 . C33 . 111.19(11) yes
C31 . C32 . H321 . 107.5 no
C33 . C32 . H321 . 112.3 no
C31 . C32 . H322 . 107.1 no
C33 . C32 . H322 . 112.0 no
H321 . C32 . H322 . 106.5 no
C32 . C33 . H332 . 110.2 no
C32 . C33 . H331 . 113.1 no
H332 . C33 . H331 . 105.6 no
C32 . C33 . H333 . 109.3 no
H332 . C33 . H333 . 109.2 no
H331 . C33 . H333 . 109.4 no
C26 . O34 . C35 . 110.70(7) yes
O34 . C35 . C36 . 110.21(8) yes
O34 . C35 . H352 . 109.8 no
C36 . C35 . H352 . 106.5 no
O34 . C35 . H351 . 108.5 no
C36 . C35 . H351 . 110.3 no
H352 . C35 . H351 . 111.5 no
C35 . C36 . C37 . 111.25(9) yes
C35 . C36 . H362 . 108.2 no
C37 . C36 . H362 . 111.5 no
C35 . C36 . H361 . 108.8 no
C37 . C36 . H361 . 112.3 no
H362 . C36 . H361 . 104.5 no
C36 . C37 . H373 . 111.7 no
C36 . C37 . H372 . 111.7 no
H373 . C37 . H372 . 108.5 no
C36 . C37 . H371 . 112.2 no
H373 . C37 . H371 . 109.3 no
H372 . C37 . H371 . 103.0 no
C27 . O38 . C39 . 113.27(8) yes
O38 . C39 . C40 . 108.53(9) yes
O38 . C39 . H391 . 109.6 no
C40 . C39 . H391 . 110.4 no
O38 . C39 . H392 . 109.7 no
C40 . C39 . H392 . 110.4 no
H391 . C39 . H392 . 108.2 no
C39 . C40 . C41 . 113.22(9) yes
C39 . C40 . H402 . 109.1 no
C41 . C40 . H402 . 108.4 no
C39 . C40 . H401 . 105.6 no
C41 . C40 . H401 . 111.4 no
H402 . C40 . H401 . 109.0 no
C40 . C41 . H413 . 113.9 no
C40 . C41 . H412 . 111.8 no
H413 . C41 . H412 . 111.3 no
C40 . C41 . H411 . 111.0 no
H413 . C41 . H411 . 105.1 no
H412 . C41 . H411 . 103.1 no
C28 . O42 . C43 . 111.95(8) yes
O42 . C43 . C44 . 109.73(10) yes
O42 . C43 . H431 . 109.3 no
C44 . C43 . H431 . 110.9 no
O42 . C43 . H432 . 110.3 no
C44 . C43 . H432 . 112.5 no
H431 . C43 . H432 . 104.1 no
C43 . C44 . C45 . 111.24(13) yes
C43 . C44 . H441 . 107.8 no
C45 . C44 . H441 . 112.8 no
C43 . C44 . H442 . 109.3 no
C45 . C44 . H442 . 112.8 no
H441 . C44 . H442 . 102.5 no
C44 . C45 . H451 . 110.7 no
C44 . C45 . H452 . 111.7 no
H451 . C45 . H452 . 106.5 no
C44 . C45 . H453 . 111.4 no
H451 . C45 . H453 . 109.1 no
H452 . C45 . H453 . 107.3 no
C29 . C46 . C47 . 121.32(9) yes
C29 . C46 . C51 . 120.51(11) yes
C47 . C46 . C51 . 118.17(10) yes
C46 . C47 . C48 . 121.53(11) yes
C46 . C47 . H471 . 117.8 no
C48 . C47 . H471 . 120.6 no
C47 . C48 . C49 . 119.82(14) yes
C47 . C48 . H481 . 120.7 no
C49 . C48 . H481 . 119.5 no
C48 . C49 . C50 . 119.49(12) yes
C48 . C49 . H491 . 119.9 no
C50 . C49 . H491 . 120.6 no
C49 . C50 . C51 . 121.03(12) yes
C49 . C50 . H501 . 119.2 no
C51 . C50 . H501 . 119.8 no
C50 . C51 . C46 . 119.94(13) yes
C50 . C51 . H511 . 122.9 no
C46 . C51 . H511 . 117.0 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C47 . H471 . C18 2_766 139 0.984 2.581 3.3888(16) yes
C32 . H321 . O34 . 154 0.993 2.563 3.4844(16) yes
C32 . H322 . O42 . 136 0.991 2.414 3.2004(16) yes


####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1842834'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   21.9174(4)
_cell_length_b                   18.1166(4)
_cell_length_c                   18.3273(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.5755(9)
_cell_angle_gamma                90
_cell_volume                     7043.0(3)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            8

_chemical_formula_sum            'C42 H50 O4'
_chemical_formula_moiety         'C42 H50 O4'
_chemical_compound_source        ?
_chemical_formula_weight         618.86


_cell_measurement_reflns_used    109
_cell_measurement_theta_min      5
_cell_measurement_theta_max      45
_cell_measurement_temperature    180

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.052
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_max          0.436

_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672.003
_exptl_absorpt_coefficient_mu    0.571

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            65644
_reflns_number_total             12849
_diffrn_reflns_av_R_equivalents  0.043


_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         68.530
_diffrn_measured_fraction_theta_max 0.992

_diffrn_reflns_theta_full        67.68
_diffrn_measured_fraction_theta_full 0.993


_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -26
_reflns_limit_h_max              25
_reflns_limit_k_min              0
_reflns_limit_k_max              21
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.63
_oxford_diffrn_Wilson_scale      181.85

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.37
_refine_diff_density_max         0.63

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         12835
_refine_ls_number_restraints     76
_refine_ls_number_parameters     887
_oxford_refine_ls_R_factor_ref   0.0645
_refine_ls_wR_factor_ref         0.1196
_refine_ls_goodness_of_fit_ref   0.9176
_refine_ls_shift/su_max          0.0007851
_refine_ls_shift/su_mean         0.0000488


_oxford_reflns_number_all        12848
_refine_ls_R_factor_all          0.0646
_refine_ls_wR_factor_all         0.1196

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                11220
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_gt          0.1135

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 2.06 2.52 0.583 
;



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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.67006(11) 0.93793(11) 0.44611(13) 0.0391 1.0000 Uani . . . . . .
C2 C 0.73462(10) 0.93763(12) 0.42927(14) 0.0400 1.0000 Uani . . . . . .
C3 C 0.75266(9) 0.86010(11) 0.41012(12) 0.0323 1.0000 Uani . . . . . .
C4 C 0.76669(9) 0.80534(12) 0.46518(12) 0.0345 1.0000 Uani . . . . . .
C5 C 0.77256(9) 0.73166(11) 0.44660(12) 0.0319 1.0000 Uani . . . . . .
C6 C 0.76109(8) 0.71106(11) 0.37130(11) 0.0283 1.0000 Uani . . . . . .
C7 C 0.74980(9) 0.76563(11) 0.31595(11) 0.0288 1.0000 Uani . . . . . .
C8 C 0.72694(10) 0.74107(12) 0.23513(12) 0.0334 1.0000 Uani . . . . . .
C9 C 0.67431(10) 0.68683(11) 0.23468(11) 0.0313 1.0000 Uani . . . . . .
C10 C 0.68795(9) 0.62954(11) 0.28760(11) 0.0310 1.0000 Uani . . . . . .
C11 C 0.64041(10) 0.58144(12) 0.29386(12) 0.0373 1.0000 Uani . . . . . .
C12 C 0.57866(11) 0.59580(13) 0.25472(13) 0.0423 1.0000 Uani . . . . . .
C13 C 0.56293(10) 0.65703(13) 0.20800(13) 0.0414 1.0000 Uani . . . . . .
C14 C 0.49477(11) 0.68215(15) 0.18210(15) 0.0528 1.0000 Uani . . . . . .
C15 C 0.47674(10) 0.72010(15) 0.24776(15) 0.0491 1.0000 Uani . . . . . .
C16 C 0.45884(12) 0.67806(16) 0.30208(18) 0.0593 1.0000 Uani . . . . . .
C17 C 0.45034(14) 0.70967(17) 0.3670(2) 0.0677 1.0000 Uani . . . . . .
C18 C 0.46227(13) 0.78432(16) 0.38097(18) 0.0608 1.0000 Uani . . . . . .
C19 C 0.47980(10) 0.82911(14) 0.32775(17) 0.0507 1.0000 Uani . . . . . .
C20 C 0.49500(11) 0.91040(14) 0.34407(18) 0.0568 1.0000 Uani . . . . . .
C21 C 0.55515(11) 0.92423(12) 0.40598(16) 0.0464 1.0000 Uani . . . . . .
C22 C 0.55304(14) 0.93489(13) 0.48029(18) 0.0558 1.0000 Uani . . . . . .
C23 C 0.60719(15) 0.94715(14) 0.53662(17) 0.0577 1.0000 Uani . . . . . .
C24 C 0.66528(13) 0.94802(12) 0.51992(15) 0.0489 1.0000 Uani . . . . . .
C25 C 0.61448(10) 0.92612(11) 0.38962(13) 0.0380 1.0000 Uani . . . . . .
C26 C 0.48324(10) 0.79601(15) 0.26004(16) 0.0506 1.0000 Uani . . . . . .
C27 C 0.61233(10) 0.69956(12) 0.19460(11) 0.0353 1.0000 Uani . . . . . .
C28 C 0.74930(8) 0.83970(11) 0.33604(11) 0.0296 1.0000 Uani . . . . . .
C29 C 0.75301(9) 0.63149(11) 0.34278(12) 0.0315 1.0000 Uani . . . . . .
O30 O 0.61798(7) 0.91207(8) 0.31663(9) 0.0406 1.0000 Uani . . . . . .
C31 C 0.61083(13) 0.97468(14) 0.26768(15) 0.0517 1.0000 Uani . . . . . .
C32 C 0.60588(13) 0.94678(15) 0.18893(15) 0.0530 1.0000 Uani . . . . . .
C33 C 0.5943(2) 1.00749(19) 0.1301(2) 0.0891 1.0000 Uani . . . . . .
O34 O 0.49123(9) 0.84021(11) 0.20193(12) 0.0682 1.0000 Uani D U . . . .
C35 C 0.42646(19) 0.8604(4) 0.1588(3) 0.0795 0.650(8) Uani D U P 1 1 .
C36 C 0.4312(3) 0.9073(5) 0.0933(4) 0.1103 0.650(8) Uani D U P 1 1 .
C37 C 0.3659(4) 0.9247(6) 0.0428(5) 0.1071 0.650(8) Uani D U P 1 1 .
C235 C 0.4510(4) 0.8426(5) 0.1266(3) 0.0753 0.350(8) Uani D U P 1 2 .
C236 C 0.4080(5) 0.9060(7) 0.1295(7) 0.0899 0.350(8) Uani D U P 1 2 .
C237 C 0.3562(7) 0.9002(8) 0.0554(8) 0.0969 0.350(8) Uani D U P 1 2 .
O38 O 0.59823(8) 0.75914(9) 0.14578(8) 0.0415 1.0000 Uani . . . . . .
C39 C 0.61250(14) 0.74760(15) 0.07453(14) 0.0548 1.0000 Uani . . . . . .
C40 C 0.59233(15) 0.81294(18) 0.02595(16) 0.0628 1.0000 Uani . . . . . .
C41 C 0.61092(14) 0.8062(2) -0.04862(18) 0.0794 1.0000 Uani . . . . . .
O42 O 0.74105(6) 0.89276(8) 0.28017(8) 0.0347 1.0000 Uani . . . . . .
C43 C 0.79981(11) 0.91756(14) 0.26701(14) 0.0445 1.0000 Uani . . . . . .
C44 C 0.78578(13) 0.96170(16) 0.19476(15) 0.0567 1.0000 Uani . . . . . .
C45 C 0.76014(15) 0.91418(18) 0.12566(16) 0.0635 1.0000 Uani . . . . . .
C46 C 0.76291(10) 0.57303(12) 0.40427(13) 0.0375 1.0000 Uani . . . . . .
C101 C 1.02682(9) 0.25433(10) 0.11611(9) 0.0233 1.0000 Uani . . . . . .
C102 C 1.04270(9) 0.18718(10) 0.16722(10) 0.0266 1.0000 Uani . . . . . .
C103 C 1.04134(9) 0.20836(10) 0.24674(10) 0.0235 1.0000 Uani . . . . . .
C104 C 1.08940(9) 0.25134(10) 0.29039(11) 0.0273 1.0000 Uani . . . . . .
C105 C 1.08354(9) 0.28527(10) 0.35589(11) 0.0274 1.0000 Uani . . . . . .
C106 C 1.02697(9) 0.28038(10) 0.37665(10) 0.0243 1.0000 Uani . . . . . .
C107 C 0.97941(8) 0.23401(10) 0.33632(10) 0.0229 1.0000 Uani . . . . . .
C108 C 0.91585(9) 0.23802(10) 0.35419(10) 0.0254 1.0000 Uani . . . . . .
C109 C 0.90041(9) 0.31969(10) 0.35472(10) 0.0242 1.0000 Uani . . . . . .
C110 C 0.94804(9) 0.36637(11) 0.39488(10) 0.0260 1.0000 Uani . . . . . .
C111 C 0.93907(9) 0.44222(11) 0.38971(10) 0.0289 1.0000 Uani . . . . . .
C112 C 0.88597(9) 0.47115(11) 0.34005(11) 0.0297 1.0000 Uani . . . . . .
C113 C 0.83915(9) 0.42602(11) 0.29729(10) 0.0263 1.0000 Uani . . . . . .
C114 C 0.78819(9) 0.45747(11) 0.23251(11) 0.0295 1.0000 Uani . . . . . .
C115 C 0.81820(8) 0.47561(10) 0.16816(10) 0.0260 1.0000 Uani . . . . . .
C116 C 0.84280(9) 0.54584(11) 0.16269(11) 0.0308 1.0000 Uani . . . . . .
C117 C 0.87893(10) 0.56065(11) 0.11232(11) 0.0316 1.0000 Uani . . . . . .
C118 C 0.89202(9) 0.50409(10) 0.06781(11) 0.0281 1.0000 Uani . . . . . .
C119 C 0.86725(8) 0.43339(10) 0.06981(10) 0.0234 1.0000 Uani . . . . . .
C120 C 0.88324(9) 0.37263(10) 0.02012(10) 0.0251 1.0000 Uani . . . . . .
C121 C 0.95052(8) 0.34423(10) 0.04621(9) 0.0228 1.0000 Uani . . . . . .
C122 C 0.99971(9) 0.37947(11) 0.02407(11) 0.0285 1.0000 Uani . . . . . .
C123 C 1.06104(9) 0.35374(11) 0.04797(11) 0.0310 1.0000 Uani . . . . . .
C124 C 1.07439(9) 0.29212(11) 0.09394(10) 0.0277 1.0000 Uani . . . . . .
C125 C 0.96499(8) 0.28126(10) 0.09110(9) 0.0215 1.0000 Uani . . . . . .
C126 C 0.82847(8) 0.42088(10) 0.11847(10) 0.0239 1.0000 Uani . . . . . .
C127 C 0.84552(9) 0.34974(10) 0.30913(10) 0.0250 1.0000 Uani . . . . . .
C128 C 0.98853(8) 0.19473(9) 0.27457(10) 0.0223 1.0000 Uani . . . . . .
C129 C 1.00901(9) 0.32873(11) 0.43600(10) 0.0279 1.0000 Uani . . . . . .
O130 O 0.91660(6) 0.24493(7) 0.11213(7) 0.0265 1.0000 Uani . . . . . .
C131 C 0.89023(10) 0.18648(12) 0.06103(12) 0.0358 1.0000 Uani . . . . . .
C132 C 0.83253(11) 0.15717(15) 0.08128(14) 0.0493 1.0000 Uani . . . . . .
C133 C 0.80750(17) 0.0910(2) 0.0324(2) 0.0866 1.0000 Uani . . . . . .
O134 O 0.80171(6) 0.35201(7) 0.11926(8) 0.0296 1.0000 Uani . . . . . .
C135 C 0.73474(10) 0.34956(13) 0.08520(13) 0.0394 1.0000 Uani . . . . . .
C136 C 0.71917(11) 0.34693(16) -0.00026(15) 0.0517 1.0000 Uani . . . . . .
C137 C 0.64803(13) 0.3451(2) -0.03343(19) 0.0790 1.0000 Uani . . . . . .
O138 O 0.79732(6) 0.30311(7) 0.27275(7) 0.0295 1.0000 Uani . . . . . .
C139 C 0.75726(11) 0.28312(16) 0.32015(15) 0.0516 1.0000 Uani . . . . . .
C140 C 0.70781(13) 0.23121(18) 0.27768(18) 0.0657 1.0000 Uani . . . . . .
C141 C 0.7351(2) 0.1594(2) 0.2604(3) 0.1193 1.0000 Uani . . . . . .
O142 O 0.94243(6) 0.14614(7) 0.23771(7) 0.0269 1.0000 Uani D . . . . .
C143 C 0.94475(11) 0.07528(11) 0.27483(13) 0.0295 0.846(3) Uani D U P 2 1 .
C144 C 0.97633(12) 0.01919(12) 0.23634(13) 0.0342 0.846(3) Uani D U P 2 1 .
C145 C 0.9780(5) -0.0576(2) 0.2712(4) 0.0438 0.846(3) Uani D U P 2 1 .
C343 C 0.9643(6) 0.0708(3) 0.2301(6) 0.0294 0.154(3) Uani D U P 2 2 .
C344 C 0.9551(7) 0.0226(6) 0.2934(6) 0.0342 0.154(3) Uani D U P 2 2 .
C345 C 0.977(3) -0.0557(11) 0.281(3) 0.0440 0.154(3) Uani D U P 2 2 .
C146 C 1.06098(10) 0.38032(12) 0.47759(12) 0.0380 1.0000 Uani . . . . . .
H21 H 0.7670 0.9562 0.4739 0.0521 1.0000 Uiso R . . . . .
H22 H 0.7331 0.9710 0.3843 0.0511 1.0000 Uiso R . . . . .
H41 H 0.7705 0.8203 0.5195 0.0458 1.0000 Uiso R . . . . .
H51 H 0.7844 0.6944 0.4863 0.0438 1.0000 Uiso R . . . . .
H81 H 0.7621 0.7178 0.2172 0.0472 1.0000 Uiso R . . . . .
H82 H 0.7095 0.7848 0.2030 0.0458 1.0000 Uiso R . . . . .
H111 H 0.6488 0.5377 0.3279 0.0479 1.0000 Uiso R . . . . .
H121 H 0.5448 0.5613 0.2615 0.0540 1.0000 Uiso R . . . . .
H142 H 0.4915 0.7181 0.1385 0.0666 1.0000 Uiso R . . . . .
H141 H 0.4661 0.6387 0.1659 0.0667 1.0000 Uiso R . . . . .
H161 H 0.4509 0.6252 0.2926 0.0771 1.0000 Uiso R . . . . .
H171 H 0.4352 0.6805 0.4033 0.0890 1.0000 Uiso R . . . . .
H181 H 0.4602 0.8066 0.4288 0.0801 1.0000 Uiso R . . . . .
H201 H 0.4983 0.9349 0.2956 0.0749 1.0000 Uiso R . . . . .
H202 H 0.4607 0.9337 0.3615 0.0743 1.0000 Uiso R . . . . .
H221 H 0.5129 0.9322 0.4920 0.0759 1.0000 Uiso R . . . . .
H231 H 0.6062 0.9538 0.5898 0.0731 1.0000 Uiso R . . . . .
H241 H 0.7043 0.9555 0.5597 0.0640 1.0000 Uiso R . . . . .
H291 H 0.7865 0.6247 0.3126 0.0419 1.0000 Uiso R . . . . .
H311 H 0.6497 1.0091 0.2840 0.0718 1.0000 Uiso R . . . . .
H312 H 0.5701 1.0030 0.2690 0.0717 1.0000 Uiso R . . . . .
H322 H 0.6458 0.9171 0.1879 0.0723 1.0000 Uiso R . . . . .
H321 H 0.5647 0.9137 0.1737 0.0726 1.0000 Uiso R . . . . .
H331 H 0.6001 0.9870 0.0819 0.1377 1.0000 Uiso R . . . . .
H333 H 0.6276 1.0471 0.1488 0.1370 1.0000 Uiso R . . . . .
H332 H 0.5487 1.0267 0.1234 0.1371 1.0000 Uiso R . . . . .
H351 H 0.4031 0.8873 0.1926 0.1156 0.650(8) Uiso R . P 1 1 .
H352 H 0.4005 0.8167 0.1340 0.1154 0.650(8) Uiso R . P 1 1 .
H362 H 0.4528 0.9574 0.1102 0.1347 0.650(8) Uiso R . P 1 1 .
H361 H 0.4559 0.8784 0.0623 0.1342 0.650(8) Uiso R . P 1 1 .
H371 H 0.3709 0.9661 0.0076 0.1556 0.650(8) Uiso R . P 1 1 .
H373 H 0.3340 0.9393 0.0724 0.1559 0.650(8) Uiso R . P 1 1 .
H372 H 0.3572 0.8745 0.0157 0.1558 0.650(8) Uiso R . P 1 1 .
H2351 H 0.4749 0.8565 0.0898 0.1011 0.350(8) Uiso R . P 1 2 .
H2352 H 0.4296 0.7959 0.1093 0.1010 0.350(8) Uiso R . P 1 2 .
H2361 H 0.4278 0.9550 0.1378 0.1073 0.350(8) Uiso R . P 1 2 .
H2362 H 0.3887 0.8953 0.1717 0.1070 0.350(8) Uiso R . P 1 2 .
H2372 H 0.3487 0.9513 0.0336 0.1365 0.350(8) Uiso R . P 1 2 .
H2371 H 0.3704 0.8636 0.0212 0.1363 0.350(8) Uiso R . P 1 2 .
H2373 H 0.3178 0.8808 0.0692 0.1360 0.350(8) Uiso R . P 1 2 .
H391 H 0.6597 0.7381 0.0786 0.0776 1.0000 Uiso R . . . . .
H392 H 0.5864 0.7051 0.0484 0.0775 1.0000 Uiso R . . . . .
H401 H 0.6164 0.8572 0.0532 0.0814 1.0000 Uiso R . . . . .
H402 H 0.5445 0.8172 0.0149 0.0816 1.0000 Uiso R . . . . .
H412 H 0.5905 0.8462 -0.0820 0.1241 1.0000 Uiso R . . . . .
H411 H 0.6584 0.8096 -0.0362 0.1238 1.0000 Uiso R . . . . .
H413 H 0.5953 0.7567 -0.0697 0.1235 1.0000 Uiso R . . . . .
H432 H 0.8209 0.9504 0.3108 0.0615 1.0000 Uiso R . . . . .
H431 H 0.8278 0.8728 0.2639 0.0624 1.0000 Uiso R . . . . .
H441 H 0.8260 0.9821 0.1894 0.0721 1.0000 Uiso R . . . . .
H442 H 0.7527 1.0008 0.1954 0.0727 1.0000 Uiso R . . . . .
H451 H 0.7530 0.9458 0.0794 0.1059 1.0000 Uiso R . . . . .
H452 H 0.7914 0.8754 0.1250 0.1064 1.0000 Uiso R . . . . .
H453 H 0.7188 0.8918 0.1292 0.1047 1.0000 Uiso R . . . . .
H461 H 0.7564 0.5217 0.3840 0.0615 1.0000 Uiso R . . . . .
H463 H 0.8059 0.5760 0.4381 0.0606 1.0000 Uiso R . . . . .
H462 H 0.7320 0.5798 0.4352 0.0605 1.0000 Uiso R . . . . .
H1021 H 1.0860 0.1702 0.1664 0.0383 1.0000 Uiso R . . . . .
H1022 H 1.0117 0.1461 0.1484 0.0386 1.0000 Uiso R . . . . .
H1041 H 1.1274 0.2585 0.2728 0.0365 1.0000 Uiso R . . . . .
H1051 H 1.1187 0.3144 0.3862 0.0374 1.0000 Uiso R . . . . .
H1082 H 0.9173 0.2166 0.4053 0.0327 1.0000 Uiso R . . . . .
H1081 H 0.8826 0.2131 0.3143 0.0339 1.0000 Uiso R . . . . .
H1111 H 0.9712 0.4766 0.4197 0.0378 1.0000 Uiso R . . . . .
H1121 H 0.8811 0.5244 0.3344 0.0404 1.0000 Uiso R . . . . .
H1141 H 0.7711 0.5039 0.2499 0.0400 1.0000 Uiso R . . . . .
H1142 H 0.7535 0.4194 0.2154 0.0395 1.0000 Uiso R . . . . .
H1161 H 0.8333 0.5860 0.1936 0.0414 1.0000 Uiso R . . . . .
H1171 H 0.8967 0.6108 0.1091 0.0405 1.0000 Uiso R . . . . .
H1181 H 0.9198 0.5142 0.0332 0.0378 1.0000 Uiso R . . . . .
H1201 H 0.8774 0.3924 -0.0318 0.0345 1.0000 Uiso R . . . . .
H1202 H 0.8522 0.3306 0.0181 0.0341 1.0000 Uiso R . . . . .
H1221 H 0.9910 0.4235 -0.0096 0.0378 1.0000 Uiso R . . . . .
H1231 H 1.0959 0.3787 0.0335 0.0404 1.0000 Uiso R . . . . .
H1241 H 1.1184 0.2743 0.1115 0.0364 1.0000 Uiso R . . . . .
H1291 H 0.9981 0.2933 0.4736 0.0371 1.0000 Uiso R . . . . .
H1311 H 0.9228 0.1452 0.0663 0.0487 1.0000 Uiso R . . . . .
H1312 H 0.8772 0.2055 0.0063 0.0489 1.0000 Uiso R . . . . .
H1321 H 0.8437 0.1423 0.1350 0.0633 1.0000 Uiso R . . . . .
H1322 H 0.7988 0.1945 0.0732 0.0638 1.0000 Uiso R . . . . .
H1331 H 0.7670 0.0758 0.0441 0.1364 1.0000 Uiso R . . . . .
H1333 H 0.8385 0.0505 0.0464 0.1364 1.0000 Uiso R . . . . .
H1332 H 0.8014 0.1032 -0.0219 0.1364 1.0000 Uiso R . . . . .
H1351 H 0.7129 0.3937 0.1027 0.0542 1.0000 Uiso R . . . . .
H1352 H 0.7183 0.3032 0.1043 0.0541 1.0000 Uiso R . . . . .
H1361 H 0.7346 0.3936 -0.0189 0.0681 1.0000 Uiso R . . . . .
H1362 H 0.7384 0.3027 -0.0176 0.0678 1.0000 Uiso R . . . . .
H1372 H 0.6390 0.3445 -0.0897 0.1224 1.0000 Uiso R . . . . .
H1371 H 0.6289 0.3895 -0.0151 0.1221 1.0000 Uiso R . . . . .
H1373 H 0.6322 0.2989 -0.0128 0.1233 1.0000 Uiso R . . . . .
H1392 H 0.7816 0.2568 0.3673 0.0700 1.0000 Uiso R . . . . .
H1391 H 0.7365 0.3291 0.3345 0.0701 1.0000 Uiso R . . . . .
H1401 H 0.6840 0.2572 0.2296 0.0898 1.0000 Uiso R . . . . .
H1402 H 0.6776 0.2216 0.3100 0.0893 1.0000 Uiso R . . . . .
H1412 H 0.6997 0.1287 0.2321 0.1871 1.0000 Uiso R . . . . .
H1411 H 0.7653 0.1704 0.2300 0.1879 1.0000 Uiso R . . . . .
H1413 H 0.7555 0.1369 0.3087 0.1869 1.0000 Uiso R . . . . .
H1461 H 1.0455 0.4088 0.5159 0.0635 1.0000 Uiso R . . . . .
H1462 H 1.0986 0.3499 0.5036 0.0632 1.0000 Uiso R . . . . .
H1463 H 1.0720 0.4151 0.4414 0.0647 1.0000 Uiso R . . . . .
H1431 H 0.9678 0.0799 0.3260 0.0380 0.846(3) Uiso R . P 2 1 .
H1432 H 0.9031 0.0593 0.2727 0.0380 0.846(3) Uiso R . P 2 1 .
H1441 H 1.0180 0.0355 0.2390 0.0439 0.846(3) Uiso R . P 2 1 .
H1442 H 0.9535 0.0157 0.1850 0.0439 0.846(3) Uiso R . P 2 1 .
H1451 H 0.9984 -0.0910 0.2451 0.0493 0.846(3) Uiso R . P 2 1 .
H1452 H 1.0011 -0.0548 0.3225 0.0493 0.846(3) Uiso R . P 2 1 .
H1453 H 0.9365 -0.0745 0.2685 0.0493 0.846(3) Uiso R . P 2 1 .
H3431 H 1.0079 0.0722 0.2317 0.0377 0.154(3) Uiso R . P 2 2 .
H3432 H 0.9415 0.0505 0.1833 0.0377 0.154(3) Uiso R . P 2 2 .
H3441 H 0.9850 0.0356 0.3388 0.0437 0.154(3) Uiso R . P 2 2 .
H3442 H 0.9137 0.0301 0.2992 0.0437 0.154(3) Uiso R . P 2 2 .
H3451 H 0.9711 -0.0857 0.3206 0.0493 0.154(3) Uiso R . P 2 2 .
H3452 H 1.0188 -0.0632 0.2747 0.0493 0.154(3) Uiso R . P 2 2 .
H3453 H 0.9475 -0.0687 0.2352 0.0493 0.154(3) Uiso R . P 2 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.083868(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.522(3) yes
C1 . C24 . 1.395(3) yes
C1 . C25 . 1.402(3) yes
C2 . C3 . 1.524(3) yes
C2 . H21 . 0.997 no
C2 . H22 . 1.016 no
C3 . C4 . 1.393(3) yes
C3 . C28 . 1.391(3) yes
C4 . C5 . 1.392(3) yes
C4 . H41 . 1.016 no
C5 . C6 . 1.390(3) yes
C5 . H51 . 0.978 no
C6 . C7 . 1.393(3) yes
C6 . C29 . 1.528(3) yes
C7 . C8 . 1.506(3) yes
C7 . C28 . 1.392(3) yes
C8 . C9 . 1.514(3) yes
C8 . H81 . 1.004 no
C8 . H82 . 1.004 no
C9 . C10 . 1.401(3) yes
C9 . C27 . 1.391(3) yes
C10 . C11 . 1.385(3) yes
C10 . C29 . 1.527(3) yes
C11 . C12 . 1.388(3) yes
C11 . H111 . 0.997 no
C12 . C13 . 1.391(3) yes
C12 . H121 . 1.002 no
C13 . C14 . 1.519(3) yes
C13 . C27 . 1.400(3) yes
C14 . C15 . 1.522(4) yes
C14 . H142 . 1.019 no
C14 . H141 . 1.005 no
C15 . C16 . 1.386(4) yes
C15 . C26 . 1.395(4) yes
C16 . C17 . 1.374(4) yes
C16 . H161 . 0.981 no
C17 . C18 . 1.389(4) yes
C17 . H171 . 0.971 no
C18 . C19 . 1.395(4) yes
C18 . H181 . 0.977 no
C19 . C20 . 1.523(4) yes
C19 . C26 . 1.397(4) yes
C20 . C21 . 1.528(4) yes
C20 . H201 . 1.012 no
C20 . H202 . 0.983 no
C21 . C22 . 1.388(4) yes
C21 . C25 . 1.406(3) yes
C22 . C23 . 1.381(4) yes
C22 . H221 . 0.957 no
C23 . C24 . 1.382(4) yes
C23 . H231 . 0.987 no
C24 . H241 . 0.984 no
C25 . O30 . 1.383(3) yes
C26 . O34 . 1.378(3) yes
C27 . O38 . 1.386(3) yes
C28 . O42 . 1.383(2) yes
C29 . C46 . 1.522(3) yes
C29 . H291 . 1.031 no
O30 . C31 . 1.430(3) yes
C31 . C32 . 1.507(4) yes
C31 . H311 . 1.037 no
C31 . H312 . 1.035 no
C32 . C33 . 1.516(4) yes
C32 . H322 . 1.031 no
C32 . H321 . 1.060 no
C33 . H331 . 0.995 no
C33 . H333 . 1.019 no
C33 . H332 . 1.037 no
O34 . C35 . 1.486(4) yes
O34 . C235 . 1.440(4) yes
C35 . C36 . 1.496(4) yes
C35 . H351 . 1.021 no
C35 . H352 . 1.013 no
C36 . C37 . 1.529(4) yes
C36 . H362 . 1.034 no
C36 . H361 . 1.023 no
C37 . H371 . 1.012 no
C37 . H373 . 1.022 no
C37 . H372 . 1.029 no
C235 . C236 . 1.495(5) yes
C235 . H2351 . 0.985 no
C235 . H2352 . 0.981 no
C236 . C237 . 1.540(5) yes
C236 . H2361 . 0.983 no
C236 . H2362 . 0.990 no
C237 . H2372 . 1.006 no
C237 . H2371 . 1.013 no
C237 . H2373 . 1.000 no
O38 . C39 . 1.433(3) yes
C39 . C40 . 1.480(4) yes
C39 . H391 . 1.034 no
C39 . H392 . 1.006 no
C40 . C41 . 1.526(4) yes
C40 . H401 . 1.019 no
C40 . H402 . 1.019 no
C41 . H412 . 0.980 no
C41 . H411 . 1.009 no
C41 . H413 . 1.002 no
O42 . C43 . 1.440(2) yes
C43 . C44 . 1.511(3) yes
C43 . H432 . 1.012 no
C43 . H431 . 1.027 no
C44 . C45 . 1.517(4) yes
C44 . H441 . 0.984 no
C44 . H442 . 1.016 no
C45 . H451 . 1.003 no
C45 . H452 . 0.982 no
C45 . H453 . 1.009 no
C46 . H461 . 0.999 no
C46 . H463 . 0.991 no
C46 . H462 . 0.995 no
C101 . C102 . 1.521(2) yes
C101 . C124 . 1.391(3) yes
C101 . C125 . 1.404(3) yes
C102 . C103 . 1.515(2) yes
C102 . H1021 . 1.002 no
C102 . H1022 . 1.008 no
C103 . C104 . 1.390(3) yes
C103 . C128 . 1.399(3) yes
C104 . C105 . 1.383(3) yes
C104 . H1041 . 0.974 no
C105 . C106 . 1.388(3) yes
C105 . H1051 . 0.983 no
C106 . C107 . 1.397(3) yes
C106 . C129 . 1.523(3) yes
C107 . C108 . 1.511(2) yes
C107 . C128 . 1.393(3) yes
C108 . C109 . 1.518(3) yes
C108 . H1082 . 1.007 no
C108 . H1081 . 1.002 no
C109 . C110 . 1.400(3) yes
C109 . C127 . 1.391(3) yes
C110 . C111 . 1.388(3) yes
C110 . C129 . 1.520(3) yes
C111 . C112 . 1.387(3) yes
C111 . H1111 . 0.996 no
C112 . C113 . 1.390(3) yes
C112 . H1121 . 0.974 no
C113 . C114 . 1.521(3) yes
C113 . C127 . 1.400(3) yes
C114 . C115 . 1.524(3) yes
C114 . H1141 . 1.005 no
C114 . H1142 . 1.015 no
C115 . C116 . 1.395(3) yes
C115 . C126 . 1.402(3) yes
C116 . C117 . 1.385(3) yes
C116 . H1161 . 0.976 no
C117 . C118 . 1.384(3) yes
C117 . H1171 . 0.996 no
C118 . C119 . 1.395(3) yes
C118 . H1181 . 1.001 no
C119 . C120 . 1.525(2) yes
C119 . C126 . 1.397(3) yes
C120 . C121 . 1.521(2) yes
C120 . H1201 . 0.993 no
C120 . H1202 . 1.015 no
C121 . C122 . 1.398(3) yes
C121 . C125 . 1.396(3) yes
C122 . C123 . 1.386(3) yes
C122 . H1221 . 0.996 no
C123 . C124 . 1.385(3) yes
C123 . H1231 . 0.980 no
C124 . H1241 . 0.991 no
C125 . O130 . 1.383(2) yes
C126 . O134 . 1.380(2) yes
C127 . O138 . 1.385(2) yes
C128 . O142 . 1.382(2) yes
C129 . C146 . 1.522(3) yes
C129 . H1291 . 1.014 no
O130 . C131 . 1.435(2) yes
C131 . C132 . 1.502(3) yes
C131 . H1311 . 1.020 no
C131 . H1312 . 1.030 no
C132 . C133 . 1.514(4) yes
C132 . H1321 . 0.990 no
C132 . H1322 . 0.985 no
C133 . H1331 . 1.001 no
C133 . H1333 . 0.990 no
C133 . H1332 . 0.995 no
O134 . C135 . 1.444(2) yes
C135 . C136 . 1.517(3) yes
C135 . H1351 . 1.025 no
C135 . H1352 . 1.011 no
C136 . C137 . 1.525(3) yes
C136 . H1361 . 1.002 no
C136 . H1362 . 0.994 no
C137 . H1372 . 1.001 no
C137 . H1371 . 1.003 no
C137 . H1373 . 1.015 no
O138 . C139 . 1.429(3) yes
C139 . C140 . 1.497(4) yes
C139 . H1392 . 1.013 no
C139 . H1391 . 1.015 no
C140 . C141 . 1.498(5) yes
C140 . H1401 . 1.019 no
C140 . H1402 . 1.007 no
C141 . H1412 . 0.989 no
C141 . H1411 . 0.988 no
C141 . H1413 . 0.976 no
O142 . C143 . 1.448(2) yes
O142 . C343 . 1.465(5) yes
C143 . C144 . 1.502(3) yes
C143 . H1431 . 0.950 no
C143 . H1432 . 0.950 no
C144 . C145 . 1.528(3) yes
C144 . H1441 . 0.950 no
C144 . H1442 . 0.950 no
C145 . H1451 . 0.950 no
C145 . H1452 . 0.950 no
C145 . H1453 . 0.950 no
C343 . C344 . 1.505(5) yes
C343 . H3431 . 0.950 no
C343 . H3432 . 0.950 no
C344 . C345 . 1.539(5) yes
C344 . H3441 . 0.950 no
C344 . H3442 . 0.950 no
C345 . H3451 . 0.950 no
C345 . H3452 . 0.950 no
C345 . H3453 . 0.950 no
C146 . H1461 . 0.997 no
C146 . H1462 . 1.006 no
C146 . H1463 . 0.988 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 119.8(2) yes
C2 . C1 . C25 . 121.9(2) yes
C24 . C1 . C25 . 118.2(2) yes
C1 . C2 . C3 . 110.99(17) yes
C1 . C2 . H21 . 109.9 no
C3 . C2 . H21 . 109.1 no
C1 . C2 . H22 . 108.6 no
C3 . C2 . H22 . 108.6 no
H21 . C2 . H22 . 109.6 no
C2 . C3 . C4 . 120.81(19) yes
C2 . C3 . C28 . 121.10(19) yes
C4 . C3 . C28 . 117.76(18) yes
C3 . C4 . C5 . 121.53(19) yes
C3 . C4 . H41 . 118.0 no
C5 . C4 . H41 . 120.4 no
C4 . C5 . C6 . 119.71(19) yes
C4 . C5 . H51 . 120.2 no
C6 . C5 . H51 . 120.1 no
C5 . C6 . C7 . 119.14(18) yes
C5 . C6 . C29 . 124.69(18) yes
C7 . C6 . C29 . 115.86(17) yes
C6 . C7 . C8 . 117.42(17) yes
C6 . C7 . C28 . 120.20(18) yes
C8 . C7 . C28 . 121.46(18) yes
C7 . C8 . C9 . 105.16(16) yes
C7 . C8 . H81 . 110.6 no
C9 . C8 . H81 . 111.9 no
C7 . C8 . H82 . 109.2 no
C9 . C8 . H82 . 109.3 no
H81 . C8 . H82 . 110.5 no
C8 . C9 . C10 . 116.60(18) yes
C8 . C9 . C27 . 122.46(19) yes
C10 . C9 . C27 . 119.89(19) yes
C9 . C10 . C11 . 119.32(19) yes
C9 . C10 . C29 . 116.27(17) yes
C11 . C10 . C29 . 123.80(19) yes
C10 . C11 . C12 . 119.7(2) yes
C10 . C11 . H111 . 121.9 no
C12 . C11 . H111 . 118.3 no
C11 . C12 . C13 . 121.8(2) yes
C11 . C12 . H121 . 118.4 no
C13 . C12 . H121 . 119.9 no
C12 . C13 . C14 . 120.2(2) yes
C12 . C13 . C27 . 117.6(2) yes
C14 . C13 . C27 . 121.6(2) yes
C13 . C14 . C15 . 108.60(19) yes
C13 . C14 . H142 . 107.8 no
C15 . C14 . H142 . 110.5 no
C13 . C14 . H141 . 110.5 no
C15 . C14 . H141 . 108.8 no
H142 . C14 . H141 . 110.7 no
C14 . C15 . C16 . 119.8(2) yes
C14 . C15 . C26 . 122.4(2) yes
C16 . C15 . C26 . 117.5(3) yes
C15 . C16 . C17 . 121.1(3) yes
C15 . C16 . H161 . 118.6 no
C17 . C16 . H161 . 120.2 no
C16 . C17 . C18 . 120.4(3) yes
C16 . C17 . H171 . 120.7 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 120.6(3) yes
C17 . C18 . H181 . 121.3 no
C19 . C18 . H181 . 118.1 no
C18 . C19 . C20 . 120.7(3) yes
C18 . C19 . C26 . 117.2(3) yes
C20 . C19 . C26 . 122.1(3) yes
C19 . C20 . C21 . 114.2(2) yes
C19 . C20 . H201 . 108.1 no
C21 . C20 . H201 . 109.9 no
C19 . C20 . H202 . 109.4 no
C21 . C20 . H202 . 106.0 no
H201 . C20 . H202 . 109.1 no
C20 . C21 . C22 . 121.1(2) yes
C20 . C21 . C25 . 121.1(2) yes
C22 . C21 . C25 . 117.8(2) yes
C21 . C22 . C23 . 121.4(2) yes
C21 . C22 . H221 . 118.2 no
C23 . C22 . H221 . 120.4 no
C22 . C23 . C24 . 120.2(3) yes
C22 . C23 . H231 . 122.0 no
C24 . C23 . H231 . 117.8 no
C1 . C24 . C23 . 120.8(3) yes
C1 . C24 . H241 . 118.2 no
C23 . C24 . H241 . 121.0 no
C21 . C25 . C1 . 121.6(2) yes
C21 . C25 . O30 . 118.8(2) yes
C1 . C25 . O30 . 119.53(19) yes
C19 . C26 . C15 . 122.7(2) yes
C19 . C26 . O34 . 118.9(2) yes
C15 . C26 . O34 . 118.4(3) yes
C13 . C27 . C9 . 120.8(2) yes
C13 . C27 . O38 . 119.01(19) yes
C9 . C27 . O38 . 119.95(19) yes
C7 . C28 . C3 . 120.80(19) yes
C7 . C28 . O42 . 118.84(18) yes
C3 . C28 . O42 . 120.21(18) yes
C6 . C29 . C10 . 104.88(15) yes
C6 . C29 . C46 . 114.87(17) yes
C10 . C29 . C46 . 114.19(17) yes
C6 . C29 . H291 . 105.1 no
C10 . C29 . H291 . 108.3 no
C46 . C29 . H291 . 109.0 no
C25 . O30 . C31 . 115.91(17) yes
O30 . C31 . C32 . 107.7(2) yes
O30 . C31 . H311 . 110.1 no
C32 . C31 . H311 . 109.5 no
O30 . C31 . H312 . 109.8 no
C32 . C31 . H312 . 109.5 no
H311 . C31 . H312 . 110.2 no
C31 . C32 . C33 . 113.4(2) yes
C31 . C32 . H322 . 109.6 no
C33 . C32 . H322 . 110.8 no
C31 . C32 . H321 . 107.0 no
C33 . C32 . H321 . 104.1 no
H322 . C32 . H321 . 111.8 no
C32 . C33 . H331 . 109.0 no
C32 . C33 . H333 . 107.1 no
H331 . C33 . H333 . 108.7 no
C32 . C33 . H332 . 108.1 no
H331 . C33 . H332 . 110.8 no
H333 . C33 . H332 . 113.0 no
C26 . O34 . C35 . 105.3(3) yes
C26 . O34 . C235 . 126.3(5) yes
O34 . C35 . C36 . 108.5(4) yes
O34 . C35 . H351 . 110.6 no
C36 . C35 . H351 . 111.3 no
O34 . C35 . H352 . 113.6 no
C36 . C35 . H352 . 103.2 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . C37 . 111.0(5) yes
C35 . C36 . H362 . 112.1 no
C37 . C36 . H362 . 106.9 no
C35 . C36 . H361 . 107.9 no
C37 . C36 . H361 . 108.4 no
H362 . C36 . H361 . 110.5 no
C36 . C37 . H371 . 107.6 no
C36 . C37 . H373 . 113.1 no
H371 . C37 . H373 . 110.2 no
C36 . C37 . H372 . 98.1 no
H371 . C37 . H372 . 112.5 no
H373 . C37 . H372 . 114.6 no
O34 . C235 . C236 . 103.2(5) yes
O34 . C235 . H2351 . 111.1 no
C236 . C235 . H2351 . 106.1 no
O34 . C235 . H2352 . 114.3 no
C236 . C235 . H2352 . 114.9 no
H2351 . C235 . H2352 . 107.1 no
C235 . C236 . C237 . 104.3(7) yes
C235 . C236 . H2361 . 116.2 no
C237 . C236 . H2361 . 113.4 no
C235 . C236 . H2362 . 105.9 no
C237 . C236 . H2362 . 108.1 no
H2361 . C236 . H2362 . 108.5 no
C236 . C237 . H2372 . 107.3 no
C236 . C237 . H2371 . 108.5 no
H2372 . C237 . H2371 . 113.6 no
C236 . C237 . H2373 . 106.3 no
H2372 . C237 . H2373 . 111.1 no
H2371 . C237 . H2373 . 109.7 no
C27 . O38 . C39 . 114.22(17) yes
O38 . C39 . C40 . 109.3(2) yes
O38 . C39 . H391 . 113.8 no
C40 . C39 . H391 . 108.6 no
O38 . C39 . H392 . 108.5 no
C40 . C39 . H392 . 106.1 no
H391 . C39 . H392 . 110.3 no
C39 . C40 . C41 . 111.6(3) yes
C39 . C40 . H401 . 107.1 no
C41 . C40 . H401 . 106.3 no
C39 . C40 . H402 . 108.5 no
C41 . C40 . H402 . 108.7 no
H401 . C40 . H402 . 114.7 no
C40 . C41 . H412 . 108.5 no
C40 . C41 . H411 . 106.6 no
H412 . C41 . H411 . 112.1 no
C40 . C41 . H413 . 106.0 no
H412 . C41 . H413 . 111.2 no
H411 . C41 . H413 . 112.1 no
C28 . O42 . C43 . 112.65(15) yes
O42 . C43 . C44 . 108.58(19) yes
O42 . C43 . H432 . 107.5 no
C44 . C43 . H432 . 109.6 no
O42 . C43 . H431 . 109.6 no
C44 . C43 . H431 . 111.2 no
H432 . C43 . H431 . 110.3 no
C43 . C44 . C45 . 112.5(2) yes
C43 . C44 . H441 . 107.3 no
C45 . C44 . H441 . 106.4 no
C43 . C44 . H442 . 110.3 no
C45 . C44 . H442 . 106.8 no
H441 . C44 . H442 . 113.6 no
C44 . C45 . H451 . 109.2 no
C44 . C45 . H452 . 107.6 no
H451 . C45 . H452 . 111.1 no
C44 . C45 . H453 . 108.9 no
H451 . C45 . H453 . 109.4 no
H452 . C45 . H453 . 110.7 no
C29 . C46 . H461 . 113.1 no
C29 . C46 . H463 . 111.2 no
H461 . C46 . H463 . 107.8 no
C29 . C46 . H462 . 110.3 no
H461 . C46 . H462 . 105.8 no
H463 . C46 . H462 . 108.3 no
C102 . C101 . C124 . 120.09(16) yes
C102 . C101 . C125 . 122.09(16) yes
C124 . C101 . C125 . 117.81(17) yes
C101 . C102 . C103 . 109.45(14) yes
C101 . C102 . H1021 . 107.9 no
C103 . C102 . H1021 . 109.9 no
C101 . C102 . H1022 . 110.4 no
C103 . C102 . H1022 . 110.0 no
H1021 . C102 . H1022 . 109.2 no
C102 . C103 . C104 . 120.01(17) yes
C102 . C103 . C128 . 121.63(17) yes
C104 . C103 . C128 . 117.75(16) yes
C103 . C104 . C105 . 121.75(17) yes
C103 . C104 . H1041 . 118.1 no
C105 . C104 . H1041 . 120.1 no
C104 . C105 . C106 . 119.59(17) yes
C104 . C105 . H1051 . 119.9 no
C106 . C105 . H1051 . 120.5 no
C105 . C106 . C107 . 119.50(17) yes
C105 . C106 . C129 . 124.61(17) yes
C107 . C106 . C129 . 115.55(16) yes
C106 . C107 . C108 . 117.54(16) yes
C106 . C107 . C128 . 119.78(16) yes
C108 . C107 . C128 . 121.96(16) yes
C107 . C108 . C109 . 105.52(14) yes
C107 . C108 . H1082 . 111.7 no
C109 . C108 . H1082 . 108.9 no
C107 . C108 . H1081 . 111.2 no
C109 . C108 . H1081 . 108.8 no
H1082 . C108 . H1081 . 110.6 no
C108 . C109 . C110 . 117.00(16) yes
C108 . C109 . C127 . 122.54(17) yes
C110 . C109 . C127 . 119.81(17) yes
C109 . C110 . C111 . 119.21(18) yes
C109 . C110 . C129 . 115.84(16) yes
C111 . C110 . C129 . 124.72(17) yes
C110 . C111 . C112 . 119.98(18) yes
C110 . C111 . H1111 . 120.8 no
C112 . C111 . H1111 . 119.1 no
C111 . C112 . C113 . 121.76(18) yes
C111 . C112 . H1121 . 119.7 no
C113 . C112 . H1121 . 118.6 no
C112 . C113 . C114 . 120.85(17) yes
C112 . C113 . C127 . 117.56(17) yes
C114 . C113 . C127 . 121.03(17) yes
C113 . C114 . C115 . 108.04(15) yes
C113 . C114 . H1141 . 109.0 no
C115 . C114 . H1141 . 109.5 no
C113 . C114 . H1142 . 109.4 no
C115 . C114 . H1142 . 110.0 no
H1141 . C114 . H1142 . 110.8 no
C114 . C115 . C116 . 120.15(17) yes
C114 . C115 . C126 . 121.41(17) yes
C116 . C115 . C126 . 118.04(17) yes
C115 . C116 . C117 . 121.37(18) yes
C115 . C116 . H1161 . 119.7 no
C117 . C116 . H1161 . 118.9 no
C116 . C117 . C118 . 119.16(18) yes
C116 . C117 . H1171 . 120.9 no
C118 . C117 . H1171 . 119.9 no
C117 . C118 . C119 . 121.63(18) yes
C117 . C118 . H1181 . 119.2 no
C119 . C118 . H1181 . 119.2 no
C118 . C119 . C120 . 119.85(16) yes
C118 . C119 . C126 . 117.97(17) yes
C120 . C119 . C126 . 122.18(16) yes
C119 . C120 . C121 . 114.01(14) yes
C119 . C120 . H1201 . 108.5 no
C121 . C120 . H1201 . 107.7 no
C119 . C120 . H1202 . 108.1 no
C121 . C120 . H1202 . 110.2 no
H1201 . C120 . H1202 . 108.1 no
C120 . C121 . C122 . 120.77(16) yes
C120 . C121 . C125 . 121.37(16) yes
C122 . C121 . C125 . 117.84(16) yes
C121 . C122 . C123 . 120.81(17) yes
C121 . C122 . H1221 . 120.2 no
C123 . C122 . H1221 . 119.0 no
C122 . C123 . C124 . 120.21(18) yes
C122 . C123 . H1231 . 121.3 no
C124 . C123 . H1231 . 118.5 no
C101 . C124 . C123 . 121.02(17) yes
C101 . C124 . H1241 . 119.0 no
C123 . C124 . H1241 . 119.9 no
C101 . C125 . C121 . 122.27(16) yes
C101 . C125 . O130 . 119.25(16) yes
C121 . C125 . O130 . 118.48(15) yes
C115 . C126 . C119 . 121.52(17) yes
C115 . C126 . O134 . 119.63(16) yes
C119 . C126 . O134 . 118.81(16) yes
C113 . C127 . C109 . 121.10(17) yes
C113 . C127 . O138 . 119.53(17) yes
C109 . C127 . O138 . 119.33(17) yes
C103 . C128 . C107 . 120.46(16) yes
C103 . C128 . O142 . 120.30(16) yes
C107 . C128 . O142 . 119.07(16) yes
C106 . C129 . C110 . 104.88(14) yes
C106 . C129 . C146 . 114.55(17) yes
C110 . C129 . C146 . 115.25(17) yes
C106 . C129 . H1291 . 105.6 no
C110 . C129 . H1291 . 107.0 no
C146 . C129 . H1291 . 108.9 no
C125 . O130 . C131 . 112.36(14) yes
O130 . C131 . C132 . 109.00(18) yes
O130 . C131 . H1311 . 108.7 no
C132 . C131 . H1311 . 109.2 no
O130 . C131 . H1312 . 110.9 no
C132 . C131 . H1312 . 108.3 no
H1311 . C131 . H1312 . 110.6 no
C131 . C132 . C133 . 109.7(2) yes
C131 . C132 . H1321 . 109.2 no
C133 . C132 . H1321 . 109.5 no
C131 . C132 . H1322 . 111.6 no
C133 . C132 . H1322 . 107.9 no
H1321 . C132 . H1322 . 108.9 no
C132 . C133 . H1331 . 107.5 no
C132 . C133 . H1333 . 108.2 no
H1331 . C133 . H1333 . 109.2 no
C132 . C133 . H1332 . 110.7 no
H1331 . C133 . H1332 . 111.7 no
H1333 . C133 . H1332 . 109.5 no
C126 . O134 . C135 . 114.31(15) yes
O134 . C135 . C136 . 112.78(17) yes
O134 . C135 . H1351 . 110.2 no
C136 . C135 . H1351 . 110.3 no
O134 . C135 . H1352 . 106.8 no
C136 . C135 . H1352 . 109.0 no
H1351 . C135 . H1352 . 107.7 no
C135 . C136 . C137 . 110.7(2) yes
C135 . C136 . H1361 . 108.5 no
C137 . C136 . H1361 . 106.4 no
C135 . C136 . H1362 . 110.6 no
C137 . C136 . H1362 . 109.2 no
H1361 . C136 . H1362 . 111.3 no
C136 . C137 . H1372 . 109.2 no
C136 . C137 . H1371 . 108.7 no
H1372 . C137 . H1371 . 111.3 no
C136 . C137 . H1373 . 106.3 no
H1372 . C137 . H1373 . 112.1 no
H1371 . C137 . H1373 . 109.1 no
C127 . O138 . C139 . 111.89(15) yes
O138 . C139 . C140 . 108.6(2) yes
O138 . C139 . H1392 . 111.4 no
C140 . C139 . H1392 . 107.8 no
O138 . C139 . H1391 . 109.5 no
C140 . C139 . H1391 . 109.7 no
H1392 . C139 . H1391 . 109.9 no
C139 . C140 . C141 . 112.4(3) yes
C139 . C140 . H1401 . 107.8 no
C141 . C140 . H1401 . 111.2 no
C139 . C140 . H1402 . 107.4 no
C141 . C140 . H1402 . 109.3 no
H1401 . C140 . H1402 . 108.6 no
C140 . C141 . H1412 . 107.3 no
C140 . C141 . H1411 . 107.8 no
H1412 . C141 . H1411 . 111.6 no
C140 . C141 . H1413 . 106.7 no
H1412 . C141 . H1413 . 111.2 no
H1411 . C141 . H1413 . 112.0 no
C128 . O142 . C143 . 113.60(14) yes
C128 . O142 . C343 . 115.1(5) yes
O142 . C143 . C144 . 110.18(17) yes
O142 . C143 . H1431 . 109.4 no
C144 . C143 . H1431 . 109.3 no
O142 . C143 . H1432 . 109.3 no
C144 . C143 . H1432 . 109.1 no
H1431 . C143 . H1432 . 109.5 no
C143 . C144 . C145 . 112.6(2) yes
C143 . C144 . H1441 . 108.5 no
C145 . C144 . H1441 . 109.9 no
C143 . C144 . H1442 . 108.6 no
C145 . C144 . H1442 . 107.7 no
H1441 . C144 . H1442 . 109.5 no
C144 . C145 . H1451 . 109.5 no
C144 . C145 . H1452 . 108.4 no
H1451 . C145 . H1452 . 109.5 no
C144 . C145 . H1453 . 110.5 no
H1451 . C145 . H1453 . 109.5 no
H1452 . C145 . H1453 . 109.5 no
O142 . C343 . C344 . 110.9(6) yes
O142 . C343 . H3431 . 108.9 no
C344 . C343 . H3431 . 108.7 no
O142 . C343 . H3432 . 109.7 no
C344 . C343 . H3432 . 109.3 no
H3431 . C343 . H3432 . 109.5 no
C343 . C344 . C345 . 108.0(9) yes
C343 . C344 . H3441 . 109.6 no
C345 . C344 . H3441 . 100.8 no
C343 . C344 . H3442 . 108.7 no
C345 . C344 . H3442 . 119.9 no
H3441 . C344 . H3442 . 109.5 no
C344 . C345 . H3451 . 107.2 no
C344 . C345 . H3452 . 119.9 no
H3451 . C345 . H3452 . 109.5 no
C344 . C345 . H3453 . 100.8 no
H3451 . C345 . H3453 . 109.5 no
H3452 . C345 . H3453 . 109.5 no
C129 . C146 . H1461 . 109.0 no
C129 . C146 . H1462 . 108.8 no
H1461 . C146 . H1462 . 109.5 no
C129 . C146 . H1463 . 109.5 no
H1461 . C146 . H1463 . 109.1 no
H1462 . C146 . H1463 . 110.9 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H322 . O42 . 133 1.031 2.374 3.168(5) yes
C32 . H321 . O34 . 152 1.060 2.248 3.225(5) yes
C102 . H1022 . C343 . 124 1.008 2.444 3.119(5) yes
C132 . H1321 . O142 . 134 0.990 2.486 3.253(5) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 142,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 322,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 333,X'S) H   ( 332,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 373,X'S) H   ( 372,X'S) 
RIDE C   ( 235,X'S) H   (2351,X'S) H   (2352,X'S) 
RIDE C   ( 236,X'S) H   (2361,X'S) H   (2362,X'S) 
RIDE C   ( 237,X'S) H   (2372,X'S) H   (2371,X'S) H   (2373,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 412,X'S) H   ( 411,X'S) H   ( 413,X'S) 
RIDE C   (  43,X'S) H   ( 432,X'S) H   ( 431,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 463,X'S) H   ( 462,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) 
RIDE C   ( 105,X'S) H   (1051,X'S) 
RIDE C   ( 108,X'S) H   (1082,X'S) H   (1081,X'S) 
RIDE C   ( 111,X'S) H   (1111,X'S) 
RIDE C   ( 112,X'S) H   (1121,X'S) 
RIDE C   ( 114,X'S) H   (1141,X'S) H   (1142,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) H   (1202,X'S) 
RIDE C   ( 122,X'S) H   (1221,X'S) 
RIDE C   ( 123,X'S) H   (1231,X'S) 
RIDE C   ( 124,X'S) H   (1241,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) 
RIDE C   ( 131,X'S) H   (1311,X'S) H   (1312,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1333,X'S) H   (1332,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1372,X'S) H   (1371,X'S) H   (1373,X'S) 
RIDE C   ( 139,X'S) H   (1392,X'S) H   (1391,X'S) 
RIDE C   ( 140,X'S) H   (1401,X'S) H   (1402,X'S) 
RIDE C   ( 141,X'S) H   (1412,X'S) H   (1411,X'S) H   (1413,X'S) 
RIDE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1451,X'S) H   (1452,X'S) H   (1453,X'S) 
RIDE C   ( 343,X'S) H   (3431,X'S) H   (3432,X'S) 
RIDE C   ( 344,X'S) H   (3441,X'S) H   (3442,X'S) 
RIDE C   ( 345,X'S) H   (3451,X'S) H   (3452,X'S) H   (3453,X'S) 
RIDE C   ( 146,X'S) H   (1461,X'S) H   (1462,X'S) H   (1463,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(35) 
DISTANCE 1.505000 , 0.005000 = C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = C(35) TO C(36) TO C(37) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(235) 
DISTANCE 1.505000 , 0.005000 = C(235) TO C(236) 
DISTANCE 1.540000 , 0.005000 = C(236) TO C(237) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(235) TO C(236) 
ANGLE 109.000000 , 1.000000 = C(235) TO C(236) TO C(237) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(35) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(37) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(235) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(236) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(237) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(142) TO C(143) 
DISTANCE 1.505000 , 0.005000 = C(143) TO C(144) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = O(142) TO C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = C(143) TO C(144) TO C(145) 
DISTANCE 1.460000 , 0.005000 = O(142) TO C(343) 
DISTANCE 1.505000 , 0.005000 = C(343) TO C(344) 
DISTANCE 1.540000 , 0.005000 = C(344) TO C(345) 
ANGLE 109.000000 , 1.000000 = O(142) TO C(343) TO C(344) 
ANGLE 109.000000 , 1.000000 = C(343) TO C(344) TO C(345) 
U(IJ)'S  0.0, 0.001000 = C(143) TO C(343) 
U(IJ)'S  0.0, 0.001000 = C(144) TO C(344) 
U(IJ)'S  0.0, 0.001000 = C(145) TO C(345) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) 
END                                                                             
;
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 1842833'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   40.2679(7)
_cell_length_b                   40.2679(7)
_cell_length_c                   13.0215(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     18285.6(5)

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 '
_symmetry_space_group_name_Hall  '-R 3 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
y,-x+y,-z
-y,x-y,z
y+1/3,-x+y+2/3,-z+2/3
-y+1/3,x-y+2/3,z+2/3
y+2/3,-x+y+1/3,-z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            18


_chemical_formula_sum            'C47 H52 O4'
_chemical_formula_moiety         'C47 H52 O4'
_chemical_compound_source        ?
_chemical_formula_weight         680.93


_cell_measurement_reflns_used    9367
_cell_measurement_theta_min      2
_cell_measurement_theta_max      68
_cell_measurement_temperature    180

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.080
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_max          0.803

_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6588.013
_exptl_absorpt_coefficient_mu    0.539

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_T_max  0.96
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            7459
_reflns_number_total             7459
_diffrn_reflns_av_R_equivalents  0.025


_diffrn_reflns_theta_min         2.194
_diffrn_reflns_theta_max         68.375
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        68.375
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -48
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              48
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   3.72
_oxford_diffrn_Wilson_scale      976.44

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.26
_refine_diff_density_max         0.51

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7416
_refine_ls_number_restraints     94
_refine_ls_number_parameters     512
_oxford_refine_ls_R_factor_ref   0.0580
_refine_ls_wR_factor_ref         0.1372
_refine_ls_goodness_of_fit_ref   0.9828
_refine_ls_shift/su_max          0.0049116
_refine_ls_shift/su_mean         0.0002461

_oxford_reflns_number_all        7458
_refine_ls_R_factor_all          0.0584
_refine_ls_wR_factor_all         0.1373

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6993
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_gt          0.1334

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.62 6.82 2.91 0.642 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.49821(5) 0.60781(5) 0.33851(15) 0.0506 1.0000 Uani . . . . . .
C2 C 0.48509(6) 0.60405(5) 0.22790(15) 0.0551 1.0000 Uani . . . . . .
C3 C 0.47077(5) 0.56395(5) 0.18774(13) 0.0470 1.0000 Uani . . . . . .
C4 C 0.49581(5) 0.55004(5) 0.17142(13) 0.0477 1.0000 Uani . . . . . .
C5 C 0.48236(5) 0.51175(5) 0.14900(12) 0.0455 1.0000 Uani . . . . . .
C6 C 0.44319(4) 0.48600(5) 0.14822(11) 0.0407 1.0000 Uani . . . . . .
C7 C 0.41763(4) 0.49950(5) 0.16387(11) 0.0403 1.0000 Uani . . . . . .
C8 C 0.37611(4) 0.46992(5) 0.18419(12) 0.0417 1.0000 Uani . . . . . .
C9 C 0.37688(4) 0.44202(4) 0.26074(12) 0.0390 1.0000 Uani . . . . . .
C10 C 0.40051(5) 0.42683(5) 0.23707(11) 0.0401 1.0000 Uani . . . . . .
C11 C 0.40411(5) 0.40290(5) 0.30677(12) 0.0455 1.0000 Uani . . . . . .
C12 C 0.38877(5) 0.39838(5) 0.40425(13) 0.0480 1.0000 Uani . . . . . .
C13 C 0.36956(5) 0.41753(5) 0.43453(12) 0.0451 1.0000 Uani . . . . . .
C14 C 0.36599(6) 0.42411(5) 0.54827(13) 0.0507 1.0000 Uani . . . . . .
C15 C 0.40497(5) 0.45670(5) 0.58277(11) 0.0457 1.0000 Uani . . . . . .
C16 C 0.43593(6) 0.45033(5) 0.59284(12) 0.0516 1.0000 Uani . . . . . .
C17 C 0.47269(6) 0.48029(6) 0.61011(13) 0.0542 1.0000 Uani . . . . . .
C18 C 0.47965(6) 0.51752(6) 0.61321(13) 0.0544 1.0000 Uani . . . . . .
C19 C 0.44968(5) 0.52514(5) 0.60537(12) 0.0489 1.0000 Uani . . . . . .
C20 C 0.45765(6) 0.56619(5) 0.60426(14) 0.0570 1.0000 Uani . . . . . .
C21 C 0.48516(6) 0.58994(5) 0.51968(15) 0.0522 1.0000 Uani . . . . . .
C22 C 0.52393(6) 0.61414(6) 0.54001(19) 0.0683 1.0000 Uani . . . . . .
C23 C 0.54927(6) 0.63467(6) 0.4635(2) 0.0728 1.0000 Uani . . . . . .
C24 C 0.53688(6) 0.63122(5) 0.36364(19) 0.0640 1.0000 Uani . . . . . .
C25 C 0.47286(5) 0.58764(4) 0.41832(14) 0.0452 1.0000 Uani . . . . . .
C26 C 0.41210(5) 0.49415(5) 0.59555(11) 0.0461 1.0000 Uani . . . . . .
C27 C 0.36112(4) 0.43668(4) 0.35883(12) 0.0411 1.0000 Uani . . . . . .
C28 C 0.43156(5) 0.53835(5) 0.17588(12) 0.0427 1.0000 Uani . . . . . .
C29 C 0.42617(5) 0.44279(5) 0.14304(12) 0.0420 1.0000 Uani . . . . . .
O30 O 0.43448(3) 0.56343(3) 0.39766(9) 0.0442 1.0000 Uani . . . . . .
C31 C 0.41129(6) 0.58125(5) 0.40777(15) 0.0541 1.0000 Uani . . . . . .
C32 C 0.36972(5) 0.55059(6) 0.40588(16) 0.0567 1.0000 Uani . . . . . .
C33 C 0.34353(8) 0.56733(9) 0.4180(3) 0.0903 1.0000 Uani . . . . . .
O34 O 0.38197(4) 0.50126(4) 0.59731(9) 0.0554 1.0000 Uani D U . . . .
C35 C 0.36924(11) 0.50357(10) 0.69999(19) 0.1033 0.566(6) Uani D U P 1 1 .
C36 C 0.35157(18) 0.5285(2) 0.6968(4) 0.0802 0.566(6) Uani D U P 1 1 .
C37 C 0.34758(17) 0.54007(18) 0.8058(4) 0.1050 0.566(6) Uani D U P 1 1 .
C135 C 0.37532(11) 0.50494(10) 0.70543(19) 0.0704 0.434(6) Uani D U P 1 2 .
C136 C 0.3453(2) 0.5159(2) 0.7219(8) 0.1086 0.434(6) Uani D U P 1 2 .
C137 C 0.3615(2) 0.5589(2) 0.7043(6) 0.1068 0.434(6) Uani D U P 1 2 .
O38 O 0.34025(3) 0.45439(3) 0.38362(9) 0.0456 1.0000 Uani . . . . . .
C39 C 0.29977(5) 0.42841(5) 0.39148(14) 0.0481 1.0000 Uani . . . . . .
C40 C 0.28041(6) 0.45084(6) 0.41853(15) 0.0561 1.0000 Uani . . . . . .
C41 C 0.23753(6) 0.42516(7) 0.43515(15) 0.0618 1.0000 Uani . . . . . .
O42 O 0.40612(4) 0.55200(4) 0.18342(9) 0.0509 1.0000 Uani D U . . . .
C43 C 0.39363(11) 0.55905(16) 0.08604(18) 0.0742 0.487(6) Uani D U P 2 1 .
C44 C 0.3654(2) 0.5720(2) 0.1065(5) 0.0730 0.487(6) Uani D U P 2 1 .
C45 C 0.35010(17) 0.5753(2) 0.0020(5) 0.1050 0.487(6) Uani D U P 2 1 .
C143 C 0.38713(11) 0.54771(16) 0.08602(18) 0.0621 0.513(6) Uani D U P 2 2 .
C144 C 0.35614(16) 0.55806(18) 0.0971(6) 0.0792 0.513(6) Uani D U P 2 2 .
C145 C 0.37363(18) 0.60026(17) 0.1287(5) 0.1035 0.513(6) Uani D U P 2 2 .
C46 C 0.40683(5) 0.42525(5) 0.03998(12) 0.0431 1.0000 Uani . . . . . .
C47 C 0.41675(5) 0.44732(6) -0.04862(13) 0.0541 1.0000 Uani . . . . . .
C48 C 0.40237(6) 0.43055(7) -0.14367(14) 0.0629 1.0000 Uani . . . . . .
C49 C 0.37810(6) 0.39147(7) -0.15075(14) 0.0643 1.0000 Uani . . . . . .
C50 C 0.36727(7) 0.36937(7) -0.06321(15) 0.0640 1.0000 Uani . . . . . .
C51 C 0.38148(6) 0.38615(6) 0.03195(14) 0.0537 1.0000 Uani . . . . . .
H21 H 0.5075 0.6225 0.1870 0.0708 1.0000 Uiso R . . . . .
H22 H 0.4643 0.6110 0.2265 0.0701 1.0000 Uiso R . . . . .
H41 H 0.5232 0.5681 0.1766 0.0637 1.0000 Uiso R . . . . .
H51 H 0.4998 0.5028 0.1347 0.0590 1.0000 Uiso R . . . . .
H81 H 0.3624 0.4832 0.2140 0.0575 1.0000 Uiso R . . . . .
H82 H 0.3637 0.4562 0.1203 0.0573 1.0000 Uiso R . . . . .
H111 H 0.4183 0.3896 0.2867 0.0629 1.0000 Uiso R . . . . .
H121 H 0.3920 0.3815 0.4524 0.0629 1.0000 Uiso R . . . . .
H141 H 0.3462 0.4313 0.5598 0.0648 1.0000 Uiso R . . . . .
H142 H 0.3588 0.4003 0.5873 0.0644 1.0000 Uiso R . . . . .
H161 H 0.4318 0.4243 0.5878 0.0693 1.0000 Uiso R . . . . .
H171 H 0.4936 0.4754 0.6199 0.0720 1.0000 Uiso R . . . . .
H181 H 0.5053 0.5391 0.6199 0.0712 1.0000 Uiso R . . . . .
H201 H 0.4696 0.5787 0.6706 0.0754 1.0000 Uiso R . . . . .
H202 H 0.4332 0.5660 0.5941 0.0761 1.0000 Uiso R . . . . .
H221 H 0.5333 0.6159 0.6093 0.0849 1.0000 Uiso R . . . . .
H231 H 0.5759 0.6511 0.4798 0.0940 1.0000 Uiso R . . . . .
H241 H 0.5550 0.6442 0.3098 0.0831 1.0000 Uiso R . . . . .
H291 H 0.4480 0.4369 0.1511 0.0579 1.0000 Uiso R . . . . .
H311 H 0.4173 0.5965 0.4730 0.0728 1.0000 Uiso R . . . . .
H312 H 0.4165 0.5997 0.3483 0.0727 1.0000 Uiso R . . . . .
H321 H 0.3651 0.5320 0.4619 0.0766 1.0000 Uiso R . . . . .
H322 H 0.3639 0.5374 0.3386 0.0768 1.0000 Uiso R . . . . .
H331 H 0.3166 0.5472 0.4112 0.1400 1.0000 Uiso R . . . . .
H332 H 0.3486 0.5788 0.4846 0.1403 1.0000 Uiso R . . . . .
H333 H 0.3508 0.5854 0.3636 0.1395 1.0000 Uiso R . . . . .
H351 H 0.3904 0.5145 0.7503 0.1055 0.566(6) Uiso R . P 1 1 .
H352 H 0.3502 0.4773 0.7204 0.1049 0.566(6) Uiso R . P 1 1 .
H361 H 0.3673 0.5515 0.6542 0.1102 0.566(6) Uiso R . P 1 1 .
H362 H 0.3257 0.5146 0.6644 0.1105 0.566(6) Uiso R . P 1 1 .
H371 H 0.3289 0.5493 0.8071 0.1482 0.566(6) Uiso R . P 1 1 .
H372 H 0.3723 0.5604 0.8301 0.1482 0.566(6) Uiso R . P 1 1 .
H373 H 0.3388 0.5181 0.8517 0.1481 0.566(6) Uiso R . P 1 1 .
H1351 H 0.3990 0.5246 0.7383 0.1012 0.434(6) Uiso R . P 1 2 .
H1352 H 0.3663 0.4800 0.7395 0.1010 0.434(6) Uiso R . P 1 2 .
H1361 H 0.3343 0.5080 0.7912 0.1301 0.434(6) Uiso R . P 1 2 .
H1362 H 0.3250 0.5024 0.6696 0.1303 0.434(6) Uiso R . P 1 2 .
H1371 H 0.3421 0.5654 0.7239 0.1380 0.434(6) Uiso R . P 1 2 .
H1372 H 0.3842 0.5725 0.7469 0.1381 0.434(6) Uiso R . P 1 2 .
H1373 H 0.3680 0.5661 0.6329 0.1379 0.434(6) Uiso R . P 1 2 .
H391 H 0.2940 0.4081 0.4443 0.0665 1.0000 Uiso R . . . . .
H392 H 0.2898 0.4151 0.3238 0.0668 1.0000 Uiso R . . . . .
H401 H 0.2925 0.4660 0.4820 0.0774 1.0000 Uiso R . . . . .
H402 H 0.2846 0.4691 0.3619 0.0765 1.0000 Uiso R . . . . .
H411 H 0.2262 0.4408 0.4477 0.0996 1.0000 Uiso R . . . . .
H412 H 0.2335 0.4079 0.4932 0.0990 1.0000 Uiso R . . . . .
H413 H 0.2275 0.4100 0.3718 0.0990 1.0000 Uiso R . . . . .
H431 H 0.4164 0.5797 0.0513 0.0893 0.487(6) Uiso R . P 2 1 .
H432 H 0.3807 0.5352 0.0440 0.0896 0.487(6) Uiso R . P 2 1 .
H441 H 0.3801 0.5975 0.1366 0.0844 0.487(6) Uiso R . P 2 1 .
H442 H 0.3437 0.5547 0.1525 0.0830 0.487(6) Uiso R . P 2 1 .
H451 H 0.3268 0.5761 0.0151 0.1262 0.487(6) Uiso R . P 2 1 .
H452 H 0.3693 0.5978 -0.0352 0.1261 0.487(6) Uiso R . P 2 1 .
H453 H 0.3437 0.5522 -0.0367 0.1259 0.487(6) Uiso R . P 2 1 .
H1431 H 0.4057 0.5650 0.0341 0.0807 0.513(6) Uiso R . P 2 2 .
H1432 H 0.3751 0.5205 0.0635 0.0802 0.513(6) Uiso R . P 2 2 .
H1441 H 0.3404 0.5524 0.0362 0.0909 0.513(6) Uiso R . P 2 2 .
H1442 H 0.3383 0.5430 0.1525 0.0907 0.513(6) Uiso R . P 2 2 .
H1453 H 0.3532 0.6059 0.1299 0.1233 0.513(6) Uiso R . P 2 2 .
H1452 H 0.3929 0.6156 0.0745 0.1229 0.513(6) Uiso R . P 2 2 .
H1451 H 0.3863 0.6051 0.1971 0.1231 0.513(6) Uiso R . P 2 2 .
H471 H 0.4339 0.4755 -0.0435 0.0702 1.0000 Uiso R . . . . .
H481 H 0.4105 0.4472 -0.2054 0.0797 1.0000 Uiso R . . . . .
H491 H 0.3683 0.3797 -0.2163 0.0855 1.0000 Uiso R . . . . .
H501 H 0.3502 0.3418 -0.0672 0.0854 1.0000 Uiso R . . . . .
H511 H 0.3734 0.3703 0.0935 0.0722 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.035859(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.515(3) yes
C1 . C24 . 1.397(3) yes
C1 . C25 . 1.398(3) yes
C2 . C3 . 1.511(3) yes
C2 . H21 . 0.988 no
C2 . H22 . 1.008 no
C3 . C4 . 1.393(3) yes
C3 . C28 . 1.397(2) yes
C4 . C5 . 1.386(3) yes
C4 . H41 . 0.975 no
C5 . C6 . 1.388(2) yes
C5 . H51 . 0.954 no
C6 . C7 . 1.398(2) yes
C6 . C29 . 1.520(2) yes
C7 . C8 . 1.514(2) yes
C7 . C28 . 1.382(2) yes
C8 . C9 . 1.514(2) yes
C8 . H81 . 1.020 no
C8 . H82 . 0.985 no
C9 . C10 . 1.399(2) yes
C9 . C27 . 1.394(2) yes
C10 . C11 . 1.383(2) yes
C10 . C29 . 1.522(2) yes
C11 . C12 . 1.383(2) yes
C11 . H111 . 0.993 no
C12 . C13 . 1.395(3) yes
C12 . H121 . 0.982 no
C13 . C14 . 1.524(2) yes
C13 . C27 . 1.394(2) yes
C14 . C15 . 1.526(3) yes
C14 . H141 . 0.985 no
C14 . H142 . 0.992 no
C15 . C16 . 1.399(3) yes
C15 . C26 . 1.397(2) yes
C16 . C17 . 1.382(3) yes
C16 . H161 . 0.978 no
C17 . C18 . 1.381(3) yes
C17 . H171 . 0.962 no
C18 . C19 . 1.390(3) yes
C18 . H181 . 0.965 no
C19 . C20 . 1.518(3) yes
C19 . C26 . 1.405(3) yes
C20 . C21 . 1.515(3) yes
C20 . H201 . 0.995 no
C20 . H202 . 0.989 no
C21 . C22 . 1.391(3) yes
C21 . C25 . 1.397(2) yes
C22 . C23 . 1.369(4) yes
C22 . H221 . 0.966 no
C23 . C24 . 1.374(3) yes
C23 . H231 . 0.962 no
C24 . H241 . 0.957 no
C25 . O30 . 1.380(2) yes
C26 . O34 . 1.379(2) yes
C27 . O38 . 1.385(2) yes
C28 . O42 . 1.387(2) yes
C29 . C46 . 1.535(2) yes
C29 . H291 . 1.024 no
O30 . C31 . 1.440(2) yes
C31 . C32 . 1.503(3) yes
C31 . H311 . 1.004 no
C31 . H312 . 1.020 no
C32 . C33 . 1.517(3) yes
C32 . H321 . 0.993 no
C32 . H322 . 0.990 no
C33 . H331 . 0.980 no
C33 . H332 . 0.955 no
C33 . H333 . 0.951 no
O34 . C35 . 1.451(2) yes
O34 . C135 . 1.455(2) yes
C35 . C36 . 1.495(4) yes
C35 . H351 . 0.988 no
C35 . H352 . 0.982 no
C36 . C37 . 1.526(4) yes
C36 . H361 . 0.989 no
C36 . H362 . 0.998 no
C37 . H371 . 0.993 no
C37 . H372 . 0.973 no
C37 . H373 . 0.975 no
C135 . C136 . 1.494(5) yes
C135 . H1351 . 0.982 no
C135 . H1352 . 0.988 no
C136 . C137 . 1.531(5) yes
C136 . H1361 . 0.986 no
C136 . H1362 . 0.993 no
C137 . H1371 . 0.976 no
C137 . H1372 . 0.971 no
C137 . H1373 . 0.971 no
O38 . C39 . 1.434(2) yes
C39 . C40 . 1.501(3) yes
C39 . H391 . 1.003 no
C39 . H392 . 1.006 no
C40 . C41 . 1.521(3) yes
C40 . H401 . 0.997 no
C40 . H402 . 0.995 no
C41 . H411 . 0.959 no
C41 . H412 . 0.984 no
C41 . H413 . 0.985 no
O42 . C43 . 1.444(2) yes
O42 . C143 . 1.446(2) yes
C43 . C44 . 1.490(4) yes
C43 . H431 . 0.987 no
C43 . H432 . 0.996 no
C44 . C45 . 1.528(5) yes
C44 . H441 . 0.976 no
C44 . H442 . 1.000 no
C45 . H451 . 0.972 no
C45 . H452 . 0.976 no
C45 . H453 . 0.973 no
C143 . C144 . 1.507(5) yes
C143 . H1431 . 0.990 no
C143 . H1432 . 0.996 no
C144 . C145 . 1.535(5) yes
C144 . H1441 . 0.970 no
C144 . H1442 . 0.983 no
C145 . H1453 . 0.957 no
C145 . H1452 . 1.000 no
C145 . H1451 . 0.995 no
C46 . C47 . 1.388(2) yes
C46 . C51 . 1.387(3) yes
C47 . C48 . 1.390(3) yes
C47 . H471 . 0.991 no
C48 . C49 . 1.379(3) yes
C48 . H481 . 0.990 no
C49 . C50 . 1.376(3) yes
C49 . H491 . 0.959 no
C50 . C51 . 1.390(3) yes
C50 . H501 . 0.973 no
C51 . H511 . 0.973 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.35(18) yes
C2 . C1 . C25 . 122.12(16) yes
C24 . C1 . C25 . 117.50(18) yes
C1 . C2 . C3 . 111.33(14) yes
C1 . C2 . H21 . 107.2 no
C3 . C2 . H21 . 109.5 no
C1 . C2 . H22 . 106.7 no
C3 . C2 . H22 . 111.4 no
H21 . C2 . H22 . 110.8 no
C2 . C3 . C4 . 121.08(16) yes
C2 . C3 . C28 . 120.89(16) yes
C4 . C3 . C28 . 117.70(16) yes
C3 . C4 . C5 . 121.37(16) yes
C3 . C4 . H41 . 118.0 no
C5 . C4 . H41 . 120.7 no
C4 . C5 . C6 . 119.90(16) yes
C4 . C5 . H51 . 120.6 no
C6 . C5 . H51 . 119.5 no
C5 . C6 . C7 . 119.40(15) yes
C5 . C6 . C29 . 123.29(15) yes
C7 . C6 . C29 . 116.96(14) yes
C6 . C7 . C8 . 117.24(14) yes
C6 . C7 . C28 . 119.71(14) yes
C8 . C7 . C28 . 122.29(14) yes
C7 . C8 . C9 . 105.93(12) yes
C7 . C8 . H81 . 109.2 no
C9 . C8 . H81 . 110.9 no
C7 . C8 . H82 . 110.2 no
C9 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 111.0 no
C8 . C9 . C10 . 116.76(14) yes
C8 . C9 . C27 . 122.77(15) yes
C10 . C9 . C27 . 119.40(14) yes
C9 . C10 . C11 . 119.42(15) yes
C9 . C10 . C29 . 117.34(14) yes
C11 . C10 . C29 . 122.46(15) yes
C10 . C11 . C12 . 119.88(16) yes
C10 . C11 . H111 . 119.5 no
C12 . C11 . H111 . 120.6 no
C11 . C12 . C13 . 121.43(16) yes
C11 . C12 . H121 . 118.1 no
C13 . C12 . H121 . 120.4 no
C12 . C13 . C14 . 119.82(15) yes
C12 . C13 . C27 . 117.51(15) yes
C14 . C13 . C27 . 121.39(16) yes
C13 . C14 . C15 . 106.84(13) yes
C13 . C14 . H141 . 111.1 no
C15 . C14 . H141 . 109.8 no
C13 . C14 . H142 . 109.7 no
C15 . C14 . H142 . 111.1 no
H141 . C14 . H142 . 108.4 no
C14 . C15 . C16 . 119.86(16) yes
C14 . C15 . C26 . 122.08(16) yes
C16 . C15 . C26 . 117.77(17) yes
C15 . C16 . C17 . 121.25(18) yes
C15 . C16 . H161 . 120.0 no
C17 . C16 . H161 . 118.7 no
C16 . C17 . C18 . 119.98(18) yes
C16 . C17 . H171 . 120.5 no
C18 . C17 . H171 . 119.5 no
C17 . C18 . C19 . 120.66(18) yes
C17 . C18 . H181 . 121.7 no
C19 . C18 . H181 . 117.7 no
C18 . C19 . C20 . 120.44(17) yes
C18 . C19 . C26 . 118.65(16) yes
C20 . C19 . C26 . 120.89(17) yes
C19 . C20 . C21 . 112.59(16) yes
C19 . C20 . H201 . 109.2 no
C21 . C20 . H201 . 107.1 no
C19 . C20 . H202 . 108.9 no
C21 . C20 . H202 . 108.6 no
H201 . C20 . H202 . 110.4 no
C20 . C21 . C22 . 120.94(18) yes
C20 . C21 . C25 . 121.47(16) yes
C22 . C21 . C25 . 117.57(19) yes
C21 . C22 . C23 . 121.4(2) yes
C21 . C22 . H221 . 119.3 no
C23 . C22 . H221 . 119.3 no
C22 . C23 . C24 . 120.29(19) yes
C22 . C23 . H231 . 119.5 no
C24 . C23 . H231 . 120.2 no
C1 . C24 . C23 . 121.0(2) yes
C1 . C24 . H241 . 119.0 no
C23 . C24 . H241 . 119.9 no
C1 . C25 . C21 . 122.17(16) yes
C1 . C25 . O30 . 120.02(15) yes
C21 . C25 . O30 . 117.77(15) yes
C19 . C26 . C15 . 121.19(17) yes
C19 . C26 . O34 . 118.87(16) yes
C15 . C26 . O34 . 119.94(16) yes
C9 . C27 . C13 . 121.01(15) yes
C9 . C27 . O38 . 118.72(14) yes
C13 . C27 . O38 . 119.89(14) yes
C3 . C28 . C7 . 121.13(15) yes
C3 . C28 . O42 . 119.08(15) yes
C7 . C28 . O42 . 119.65(15) yes
C10 . C29 . C6 . 105.67(12) yes
C10 . C29 . C46 . 115.33(14) yes
C6 . C29 . C46 . 113.59(13) yes
C10 . C29 . H291 . 107.4 no
C6 . C29 . H291 . 108.3 no
C46 . C29 . H291 . 106.2 no
C25 . O30 . C31 . 113.97(13) yes
O30 . C31 . C32 . 108.82(15) yes
O30 . C31 . H311 . 111.2 no
C32 . C31 . H311 . 110.2 no
O30 . C31 . H312 . 110.2 no
C32 . C31 . H312 . 108.9 no
H311 . C31 . H312 . 107.4 no
C31 . C32 . C33 . 111.68(19) yes
C31 . C32 . H321 . 108.5 no
C33 . C32 . H321 . 110.4 no
C31 . C32 . H322 . 108.9 no
C33 . C32 . H322 . 107.4 no
H321 . C32 . H322 . 109.9 no
C32 . C33 . H331 . 110.3 no
C32 . C33 . H332 . 106.3 no
H331 . C33 . H332 . 111.3 no
C32 . C33 . H333 . 104.3 no
H331 . C33 . H333 . 110.9 no
H332 . C33 . H333 . 113.3 no
C26 . O34 . C35 . 113.82(18) yes
C26 . O34 . C135 . 105.25(18) yes
O34 . C35 . C36 . 108.6(3) yes
O34 . C35 . H351 . 112.7 no
C36 . C35 . H351 . 108.2 no
O34 . C35 . H352 . 107.0 no
C36 . C35 . H352 . 110.6 no
H351 . C35 . H352 . 109.7 no
C35 . C36 . C37 . 109.7(4) yes
C35 . C36 . H361 . 110.3 no
C37 . C36 . H361 . 110.6 no
C35 . C36 . H362 . 110.4 no
C37 . C36 . H362 . 109.0 no
H361 . C36 . H362 . 106.8 no
C36 . C37 . H371 . 110.2 no
C36 . C37 . H372 . 109.8 no
H371 . C37 . H372 . 109.1 no
C36 . C37 . H373 . 109.9 no
H371 . C37 . H373 . 109.3 no
H372 . C37 . H373 . 108.4 no
O34 . C135 . C136 . 112.7(4) yes
O34 . C135 . H1351 . 110.5 no
C136 . C135 . H1351 . 107.6 no
O34 . C135 . H1352 . 108.9 no
C136 . C135 . H1352 . 107.2 no
H1351 . C135 . H1352 . 109.9 no
C135 . C136 . C137 . 111.3(5) yes
C135 . C136 . H1361 . 109.7 no
C137 . C136 . H1361 . 111.6 no
C135 . C136 . H1362 . 107.9 no
C137 . C136 . H1362 . 106.6 no
H1361 . C136 . H1362 . 109.7 no
C136 . C137 . H1371 . 108.8 no
C136 . C137 . H1372 . 107.7 no
H1371 . C137 . H1372 . 110.5 no
C136 . C137 . H1373 . 112.4 no
H1371 . C137 . H1373 . 107.5 no
H1372 . C137 . H1373 . 110.0 no
C27 . O38 . C39 . 113.70(12) yes
O38 . C39 . C40 . 108.70(14) yes
O38 . C39 . H391 . 111.0 no
C40 . C39 . H391 . 110.6 no
O38 . C39 . H392 . 109.4 no
C40 . C39 . H392 . 109.7 no
H391 . C39 . H392 . 107.3 no
C39 . C40 . C41 . 112.27(17) yes
C39 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 109.9 no
C39 . C40 . H402 . 108.9 no
C41 . C40 . H402 . 108.9 no
H401 . C40 . H402 . 108.1 no
C40 . C41 . H411 . 109.3 no
C40 . C41 . H412 . 108.6 no
H411 . C41 . H412 . 111.6 no
C40 . C41 . H413 . 106.1 no
H411 . C41 . H413 . 111.5 no
H412 . C41 . H413 . 109.5 no
C28 . O42 . C43 . 114.49(14) yes
C28 . O42 . C143 . 109.99(15) yes
O42 . C43 . C44 . 108.2(3) yes
O42 . C43 . H431 . 107.5 no
C44 . C43 . H431 . 109.7 no
O42 . C43 . H432 . 111.0 no
C44 . C43 . H432 . 108.2 no
H431 . C43 . H432 . 112.1 no
C43 . C44 . C45 . 106.5(4) yes
C43 . C44 . H441 . 105.9 no
C45 . C44 . H441 . 108.9 no
C43 . C44 . H442 . 114.9 no
C45 . C44 . H442 . 110.0 no
H441 . C44 . H442 . 110.4 no
C44 . C45 . H451 . 106.7 no
C44 . C45 . H452 . 110.9 no
H451 . C45 . H452 . 112.7 no
C44 . C45 . H453 . 107.6 no
H451 . C45 . H453 . 109.0 no
H452 . C45 . H453 . 109.8 no
O42 . C143 . C144 . 110.1(3) yes
O42 . C143 . H1431 . 110.3 no
C144 . C143 . H1431 . 108.0 no
O42 . C143 . H1432 . 109.1 no
C144 . C143 . H1432 . 108.6 no
H1431 . C143 . H1432 . 110.7 no
C143 . C144 . C145 . 110.3(5) yes
C143 . C144 . H1441 . 113.0 no
C145 . C144 . H1441 . 111.4 no
C143 . C144 . H1442 . 110.4 no
C145 . C144 . H1442 . 106.1 no
H1441 . C144 . H1442 . 105.4 no
C144 . C145 . H1453 . 107.2 no
C144 . C145 . H1452 . 106.2 no
H1453 . C145 . H1452 . 110.9 no
C144 . C145 . H1451 . 111.4 no
H1453 . C145 . H1451 . 110.6 no
H1452 . C145 . H1451 . 110.4 no
C29 . C46 . C47 . 120.98(16) yes
C29 . C46 . C51 . 120.29(15) yes
C47 . C46 . C51 . 118.50(16) yes
C46 . C47 . C48 . 120.8(2) yes
C46 . C47 . H471 . 119.3 no
C48 . C47 . H471 . 119.9 no
C47 . C48 . C49 . 119.95(19) yes
C47 . C48 . H481 . 118.5 no
C49 . C48 . H481 . 121.5 no
C48 . C49 . C50 . 119.81(17) yes
C48 . C49 . H491 . 120.2 no
C50 . C49 . H491 . 120.0 no
C49 . C50 . C51 . 120.3(2) yes
C49 . C50 . H501 . 120.6 no
C51 . C50 . H501 . 119.1 no
C50 . C51 . C46 . 120.62(19) yes
C50 . C51 . H511 . 119.6 no
C46 . C51 . H511 . 119.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C32 . H321 . O34 . 157 0.993 2.438 3.374(4) yes
C32 . H322 . O42 . 129 0.990 2.515 3.234(4) yes


_iucr_refine_instruction_details_constraints 
;
BLOCK SCALE X'S, U'S 
EQUIVALENCE PART(1001, OCC) 
EQUIVALENCE PART(1002, OCC) 
EQUIVALENCE PART(2001, OCC) 
EQUIVALENCE PART(2002, OCC) 
RIDE C   (   2,X'S) H   (  21,X'S) H   (  22,X'S) 
RIDE C   (   4,X'S) H   (  41,X'S) 
RIDE C   (   5,X'S) H   (  51,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) H   (  82,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) H   ( 142,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) 
RIDE C   (  22,X'S) H   ( 221,X'S) 
RIDE C   (  23,X'S) H   ( 231,X'S) 
RIDE C   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) H   ( 312,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) H   ( 322,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) H   ( 332,X'S) H   ( 333,X'S) 
RIDE C   (  35,X'S) H   ( 351,X'S) H   ( 352,X'S) 
CONTINUE C   ( 135,X'S) H   (1351,X'S) H   (1352,X'S) 
RIDE C   (  36,X'S) H   ( 361,X'S) H   ( 362,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) H   ( 373,X'S) 
RIDE C   ( 136,X'S) H   (1361,X'S) H   (1362,X'S) 
RIDE C   ( 137,X'S) H   (1371,X'S) H   (1372,X'S) H   (1373,X'S) 
RIDE C   (  39,X'S) H   ( 391,X'S) H   ( 392,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) H   ( 412,X'S) H   ( 413,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
CONTINUE C   ( 143,X'S) H   (1431,X'S) H   (1432,X'S) 
RIDE C   (  44,X'S) H   ( 441,X'S) H   ( 442,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   ( 144,X'S) H   (1441,X'S) H   (1442,X'S) 
RIDE C   ( 145,X'S) H   (1453,X'S) H   (1452,X'S) H   (1451,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 501,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) 
END                                                                             
;


_iucr_refine_instruction_details_restraints 
;
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(35) 
DISTANCE 1.505000 , 0.005000 = C(35) TO C(36) 
DISTANCE 1.540000 , 0.005000 = C(36) TO C(37) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(35) TO C(36) 
ANGLE 109.000000 , 1.000000 = C(35) TO C(36) TO C(37) 
DISTANCE 1.460000 , 0.005000 = O(34) TO C(135) 
DISTANCE 1.505000 , 0.005000 = C(135) TO C(136) 
DISTANCE 1.540000 , 0.005000 = C(136) TO C(137) 
ANGLE 109.000000 , 1.000000 = O(34) TO C(135) TO C(136) 
ANGLE 109.000000 , 1.000000 = C(135) TO C(136) TO C(137) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(35) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(36) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(37) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(135) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(136) 
U(IJ)'S  0.0, 0.010000 = O(34) TO C(137) 
SUM 0.0001 PART(1001, OCC) PART(1002, OCC) 
DISTANCE 1.460000 , 0.005000 = O(42) TO C(43) 
DISTANCE 1.505000 , 0.005000 = C(43) TO C(44) 
DISTANCE 1.540000 , 0.005000 = C(44) TO C(45) 
ANGLE 109.000000 , 1.000000 = O(42) TO C(43) TO C(44) 
ANGLE 109.000000 , 1.000000 = C(43) TO C(44) TO C(45) 
DISTANCE 1.460000 , 0.005000 = O(42) TO C(143) 
DISTANCE 1.505000 , 0.005000 = C(143) TO C(144) 
DISTANCE 1.540000 , 0.005000 = C(144) TO C(145) 
ANGLE 109.000000 , 1.000000 = O(42) TO C(143) TO C(144) 
ANGLE 109.000000 , 1.000000 = C(143) TO C(144) TO C(145) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(43) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(44) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(45) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(143) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(144) 
U(IJ)'S  0.0, 0.010000 = O(42) TO C(145) 
SUM 0.0001 PART(2001, OCC) PART(2002, OCC) 
REM   SHIFTLIMIT   START (DO NOT REMOVE THIS LINE) 
REM   SHIFTLIMIT   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_6b
_database_code_depnum_ccdc_archive 'CCDC 1842831'
_audit_update_record             
;
2018-05-11 deposited with the CCDC.
2018-09-03 downloaded from the CCDC.
;

_exptl_special_details           
; 
 The crystal was 
placed in the cold stream of an Oxford 
Cryosystems open-flow nitrogen cryostat (Cosier & 
Glazer, 1986) with a nominal stability of 0.1K. 
 
Cosier, J. & Glazer, A.M., 1986. J. Appl. Cryst. 105-107. 
;
_refine_special_details          
; 
? 
;
_cell_length_a                   11.8255(2)
_cell_length_b                   26.0677(6)
_cell_length_c                   12.7656(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.1043(7)
_cell_angle_gamma                90
_cell_volume                     3919.56(15)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n '
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4


_chemical_formula_sum            'C45 H58 O5'
_chemical_formula_moiety         'C45 H58 O5'
_chemical_compound_source        ?
_chemical_formula_weight         678.95


_cell_measurement_reflns_used    384
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25
_cell_measurement_temperature    180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.385
_exptl_crystal_size_mid          0.394
_exptl_crystal_size_max          0.596

_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1471.999
_exptl_absorpt_coefficient_mu    0.572

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_T_max  0.80
_diffrn_measurement_device_type  'Bruker Kappa Apex3'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

_computing_data_collection       'Apex3 (Bruker AXS, 2015)'
_computing_cell_refinement       'Apex3 (Bruker AXS, 2015)'
_computing_data_reduction        'Apex3 (Bruker AXS, 2015)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      180
_diffrn_ambient_pressure         101
_diffrn_reflns_number            49494
_reflns_number_total             7182
_diffrn_reflns_av_R_equivalents  0.029

_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         68.380
_diffrn_measured_fraction_theta_max 0.999

_diffrn_reflns_theta_full        68.380
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              31
_reflns_limit_l_min              0
_reflns_limit_l_max              15

_oxford_diffrn_Wilson_B_factor   2.93
_oxford_diffrn_Wilson_scale      27.68

_atom_sites_solution_primary     Other
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.42
_refine_diff_density_max         0.40

_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_refine_ls_number_reflns         7175
_refine_ls_number_restraints     35
_refine_ls_number_parameters     489
_oxford_refine_ls_R_factor_ref   0.0480
_refine_ls_wR_factor_ref         0.1139
_refine_ls_goodness_of_fit_ref   0.9794
_refine_ls_shift/su_max          0.0010844
_refine_ls_shift/su_mean         0.0000717

_oxford_reflns_number_all        7182
_refine_ls_R_factor_all          0.0480
_refine_ls_wR_factor_all         0.1140

_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                6890
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_gt          0.1125

_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 15.2 24.0 11.9 3.07 
;


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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.11795(10) 0.45106(4) 0.32892(9) 0.0302 1.0000 Uani . . . . . .
C2 C -0.00672(10) 0.43722(5) 0.30483(9) 0.0328 1.0000 Uani . . . . . .
C3 C -0.02700(9) 0.41287(5) 0.19665(9) 0.0299 1.0000 Uani . . . . . .
C4 C -0.08675(9) 0.43629(5) 0.10917(9) 0.0322 1.0000 Uani . . . . . .
C5 C -0.08637(10) 0.41239(5) 0.01144(9) 0.0365 1.0000 Uani . . . . . .
C6 C -0.02716(10) 0.36759(5) -0.00104(9) 0.0370 1.0000 Uani . . . . . .
C7 C 0.03108(9) 0.34301(5) 0.08441(9) 0.0310 1.0000 Uani . . . . . .
C8 C 0.10616(10) 0.29674(5) 0.07029(9) 0.0340 1.0000 Uani . . . . . .
C9 C 0.23026(9) 0.30982(5) 0.10035(9) 0.0303 1.0000 Uani . . . . . .
C10 C 0.27897(10) 0.35032(5) 0.04987(10) 0.0384 1.0000 Uani . . . . . .
C11 C 0.39015(11) 0.36458(6) 0.07767(11) 0.0437 1.0000 Uani . . . . . .
C12 C 0.45276(10) 0.33953(5) 0.15857(10) 0.0368 1.0000 Uani . . . . . .
C13 C 0.40679(9) 0.29891(4) 0.21108(9) 0.0291 1.0000 Uani . . . . . .
C14 C 0.47498(10) 0.27487(4) 0.30513(9) 0.0320 1.0000 Uani . . . . . .
C15 C 0.51386(10) 0.31637(4) 0.38303(9) 0.0302 1.0000 Uani . . . . . .
C16 C 0.62541(10) 0.33386(5) 0.39254(9) 0.0350 1.0000 Uani . . . . . .
C17 C 0.65640(10) 0.37638(5) 0.45317(10) 0.0386 1.0000 Uani . . . . . .
C18 C 0.57505(10) 0.40317(5) 0.50195(10) 0.0363 1.0000 Uani . . . . . .
C19 C 0.46224(10) 0.38712(4) 0.49392(9) 0.0311 1.0000 Uani . . . . . .
C20 C 0.36906(10) 0.42030(5) 0.53205(9) 0.0345 1.0000 Uani . . . . . .
C21 C 0.29730(10) 0.44292(4) 0.43817(9) 0.0311 1.0000 Uani . . . . . .
C22 C 0.35003(11) 0.47047(5) 0.36297(10) 0.0364 1.0000 Uani . . . . . .
C23 C 0.28884(12) 0.48904(5) 0.27346(10) 0.0409 1.0000 Uani . . . . . .
C24 C 0.17416(11) 0.47858(5) 0.25628(10) 0.0365 1.0000 Uani . . . . . .
C25 C 0.02544(9) 0.36545(5) 0.18307(8) 0.0289 1.0000 Uani . . . . . .
C26 C 0.29578(9) 0.28371(4) 0.17938(8) 0.0284 1.0000 Uani . . . . . .
C27 C 0.43470(9) 0.34207(4) 0.43800(8) 0.0290 1.0000 Uani . . . . . .
C28 C 0.18082(10) 0.43425(4) 0.42103(8) 0.0283 1.0000 Uani . . . . . .
O29 O 0.08219(7) 0.34313(3) 0.27050(6) 0.0324 1.0000 Uani . . . . . .
C30 C 0.03162(11) 0.29736(5) 0.30658(10) 0.0390 1.0000 Uani . . . . . .
C31 C -0.05806(12) 0.30722(6) 0.38034(11) 0.0444 1.0000 Uani . . . . . .
C32 C -0.10485(15) 0.25675(7) 0.41781(13) 0.0609 1.0000 Uani . . . . . .
O33 O 0.24939(7) 0.24292(3) 0.23116(6) 0.0320 1.0000 Uani . . . . . .
C34 C 0.26409(12) 0.19451(5) 0.18025(11) 0.0413 1.0000 Uani . . . . . .
C35 C 0.23211(13) 0.15176(5) 0.25120(12) 0.0487 1.0000 Uani . . . . . .
C36 C 0.10925(15) 0.15250(6) 0.27515(14) 0.0599 1.0000 Uani . . . . . .
O37 O 0.3217(2) 0.32671(10) 0.42425(18) 0.0304 0.780(2) Uani D U P 1 1 .
C38 C 0.27886(14) 0.30274(6) 0.51430(12) 0.0352 0.780(2) Uani D U P 1 1 .
C39 C 0.29624(15) 0.24547(6) 0.51528(14) 0.0403 0.780(2) Uani D U P 1 1 .
C40 C 0.2393(5) 0.22121(18) 0.6066(4) 0.0585 0.780(2) Uani D U P 1 1 .
O137 O 0.3337(10) 0.3189(4) 0.4445(8) 0.0304 0.220(2) Uani D U P 1 2 .
C138 C 0.3333(5) 0.2835(2) 0.5312(4) 0.0355 0.220(2) Uani D U P 1 2 .
C139 C 0.2235(5) 0.2533(2) 0.5210(5) 0.0412 0.220(2) Uani D U P 1 2 .
C140 C 0.2295(19) 0.2124(8) 0.6078(15) 0.0584 0.220(2) Uani D U P 1 2 .
O41 O 0.12631(7) 0.40619(3) 0.49445(6) 0.0312 1.0000 Uani . . . . . .
C42 C 0.08138(13) 0.43764(5) 0.57277(10) 0.0431 1.0000 Uani . . . . . .
C43 C 0.01398(14) 0.40495(6) 0.64167(12) 0.0532 1.0000 Uani . . . . . .
C44 C 0.08361(18) 0.36620(7) 0.70548(13) 0.0673 1.0000 Uani . . . . . .
C45 C -0.15181(10) 0.48638(5) 0.11676(10) 0.0354 1.0000 Uani . . . . . .
O46 O -0.14535(9) 0.51663(4) 0.02414(8) 0.0580 1.0000 Uani . . . . . .
C47 C -0.28033(10) 0.47955(5) 0.13119(10) 0.0375 1.0000 Uani . . . . . .
C48 C -0.33146(13) 0.53289(6) 0.14914(15) 0.0595 1.0000 Uani . . . . . .
C49 C -0.34290(12) 0.45433(7) 0.03524(13) 0.0570 1.0000 Uani . . . . . .
C50 C -0.29572(12) 0.44718(6) 0.22816(12) 0.0460 1.0000 Uani . . . . . .
H21 H -0.0532 0.4683 0.3089 0.0377 1.0000 Uiso R . . . . .
H22 H -0.0326 0.4135 0.3584 0.0362 1.0000 Uiso R . . . . .
H51 H -0.1275 0.4269 -0.0478 0.0411 1.0000 Uiso R . . . . .
H61 H -0.0217 0.3535 -0.0686 0.0419 1.0000 Uiso R . . . . .
H82 H 0.0966 0.2865 -0.0049 0.0383 1.0000 Uiso R . . . . .
H81 H 0.0841 0.2671 0.1113 0.0364 1.0000 Uiso R . . . . .
H101 H 0.2363 0.3681 -0.0031 0.0449 1.0000 Uiso R . . . . .
H111 H 0.4229 0.3908 0.0421 0.0503 1.0000 Uiso R . . . . .
H121 H 0.5279 0.3497 0.1813 0.0410 1.0000 Uiso R . . . . .
H142 H 0.5385 0.2566 0.2802 0.0359 1.0000 Uiso R . . . . .
H141 H 0.4282 0.2495 0.3393 0.0345 1.0000 Uiso R . . . . .
H161 H 0.6787 0.3168 0.3549 0.0393 1.0000 Uiso R . . . . .
H171 H 0.7355 0.3871 0.4610 0.0443 1.0000 Uiso R . . . . .
H181 H 0.5955 0.4330 0.5403 0.0392 1.0000 Uiso R . . . . .
H201 H 0.4051 0.4479 0.5743 0.0376 1.0000 Uiso R . . . . .
H202 H 0.3191 0.4003 0.5753 0.0388 1.0000 Uiso R . . . . .
H221 H 0.4304 0.4763 0.3739 0.0418 1.0000 Uiso R . . . . .
H231 H 0.3257 0.5072 0.2218 0.0454 1.0000 Uiso R . . . . .
H241 H 0.1331 0.4896 0.1945 0.0402 1.0000 Uiso R . . . . .
H302 H 0.0927 0.2765 0.3421 0.0433 1.0000 Uiso R . . . . .
H301 H -0.0041 0.2779 0.2453 0.0433 1.0000 Uiso R . . . . .
H311 H -0.0242 0.3273 0.4398 0.0511 1.0000 Uiso R . . . . .
H312 H -0.1187 0.3274 0.3423 0.0514 1.0000 Uiso R . . . . .
H322 H -0.1670 0.2626 0.4605 0.0883 1.0000 Uiso R . . . . .
H321 H -0.0494 0.2356 0.4565 0.0879 1.0000 Uiso R . . . . .
H323 H -0.1364 0.2344 0.3589 0.0878 1.0000 Uiso R . . . . .
H342 H 0.3433 0.1916 0.1624 0.0465 1.0000 Uiso R . . . . .
H341 H 0.2137 0.1932 0.1131 0.0473 1.0000 Uiso R . . . . .
H351 H 0.2780 0.1541 0.3162 0.0541 1.0000 Uiso R . . . . .
H352 H 0.2492 0.1197 0.2165 0.0547 1.0000 Uiso R . . . . .
H363 H 0.0920 0.1244 0.3177 0.0854 1.0000 Uiso R . . . . .
H362 H 0.0909 0.1831 0.3118 0.0840 1.0000 Uiso R . . . . .
H361 H 0.0581 0.1515 0.2108 0.0852 1.0000 Uiso R . . . . .
H422 H 0.1447 0.4553 0.6165 0.0477 1.0000 Uiso R . . . . .
H421 H 0.0330 0.4647 0.5391 0.0504 1.0000 Uiso R . . . . .
H431 H -0.0238 0.4287 0.6908 0.0604 1.0000 Uiso R . . . . .
H432 H -0.0466 0.3875 0.5972 0.0605 1.0000 Uiso R . . . . .
H443 H 0.0378 0.3463 0.7504 0.0974 1.0000 Uiso R . . . . .
H442 H 0.1464 0.3817 0.7495 0.0967 1.0000 Uiso R . . . . .
H441 H 0.1156 0.3408 0.6575 0.0973 1.0000 Uiso R . . . . .
H451 H -0.1141 0.5072 0.1778 0.0381 1.0000 Uiso R . . . . .
H481 H -0.4112 0.5297 0.1587 0.0826 1.0000 Uiso R . . . . .
H482 H -0.3233 0.5535 0.0871 0.0841 1.0000 Uiso R . . . . .
H483 H -0.2914 0.5497 0.2119 0.0840 1.0000 Uiso R . . . . .
H492 H -0.4223 0.4521 0.0448 0.0808 1.0000 Uiso R . . . . .
H491 H -0.3316 0.4743 -0.0281 0.0815 1.0000 Uiso R . . . . .
H493 H -0.3166 0.4197 0.0247 0.0808 1.0000 Uiso R . . . . .
H502 H -0.3768 0.4439 0.2386 0.0641 1.0000 Uiso R . . . . .
H501 H -0.2575 0.4636 0.2916 0.0657 1.0000 Uiso R . . . . .
H503 H -0.2636 0.4122 0.2179 0.0656 1.0000 Uiso R . . . . .
H461 H -0.0858 0.5350 0.0234 0.0835 1.0000 Uiso R . . . . .
H381 H 0.3175 0.3166 0.5763 0.0434 0.780(2) Uiso R . P 1 1 .
H382 H 0.2000 0.3098 0.5135 0.0434 0.780(2) Uiso R . P 1 1 .
H391 H 0.3753 0.2384 0.5214 0.0487 0.780(2) Uiso R . P 1 1 .
H392 H 0.2625 0.2319 0.4508 0.0487 0.780(2) Uiso R . P 1 1 .
H401 H 0.2515 0.1852 0.6043 0.0641 0.780(2) Uiso R . P 1 1 .
H402 H 0.2729 0.2345 0.6714 0.0641 0.780(2) Uiso R . P 1 1 .
H403 H 0.1600 0.2280 0.6008 0.0641 0.780(2) Uiso R . P 1 1 .
H1381 H 0.3378 0.3017 0.5958 0.0432 0.220(2) Uiso R . P 1 2 .
H1382 H 0.3967 0.2611 0.5305 0.0432 0.220(2) Uiso R . P 1 2 .
H1391 H 0.1607 0.2762 0.5137 0.0489 0.220(2) Uiso R . P 1 2 .
H1392 H 0.2234 0.2325 0.4600 0.0489 0.220(2) Uiso R . P 1 2 .
H1401 H 0.1608 0.1933 0.5990 0.0641 0.220(2) Uiso R . P 1 2 .
H1402 H 0.2295 0.2332 0.6690 0.0641 0.220(2) Uiso R . P 1 2 .
H1403 H 0.2921 0.1895 0.6153 0.0641 0.220(2) Uiso R . P 1 2 .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.19571(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.5224(16) yes
C1 . C24 . 1.3878(17) yes
C1 . C28 . 1.4042(15) yes
C2 . C3 . 1.5194(15) yes
C2 . H21 . 0.983 no
C2 . H22 . 0.991 no
C3 . C4 . 1.4066(16) yes
C3 . C25 . 1.4007(17) yes
C4 . C5 . 1.3948(17) yes
C4 . C45 . 1.5232(18) yes
C5 . C6 . 1.3780(19) yes
C5 . H51 . 0.941 no
C6 . C7 . 1.3932(17) yes
C6 . H61 . 0.945 no
C7 . C8 . 1.5180(17) yes
C7 . C25 . 1.3956(16) yes
C8 . C9 . 1.5221(15) yes
C8 . H82 . 0.993 no
C8 . H81 . 0.981 no
C9 . C10 . 1.3884(17) yes
C9 . C26 . 1.3936(17) yes
C10 . C11 . 1.3820(18) yes
C10 . H101 . 0.930 no
C11 . C12 . 1.3803(18) yes
C11 . H111 . 0.925 no
C12 . C13 . 1.3895(17) yes
C12 . H121 . 0.948 no
C13 . C14 . 1.5206(16) yes
C13 . C26 . 1.3962(16) yes
C14 . C15 . 1.5129(16) yes
C14 . H142 . 0.967 no
C14 . H141 . 0.989 no
C15 . C16 . 1.3907(16) yes
C15 . C27 . 1.3910(17) yes
C16 . C17 . 1.3827(18) yes
C16 . H161 . 0.939 no
C17 . C18 . 1.3811(19) yes
C17 . H171 . 0.972 no
C18 . C19 . 1.3931(17) yes
C18 . H181 . 0.938 no
C19 . C20 . 1.5149(17) yes
C19 . C27 . 1.3975(16) yes
C20 . C21 . 1.5242(15) yes
C20 . H201 . 0.975 no
C20 . H202 . 0.992 no
C21 . C22 . 1.3903(17) yes
C21 . C28 . 1.3938(16) yes
C22 . C23 . 1.3843(18) yes
C22 . H221 . 0.961 no
C23 . C24 . 1.3815(19) yes
C23 . H231 . 0.949 no
C24 . H241 . 0.934 no
C25 . O29 . 1.3789(13) yes
C26 . O33 . 1.3905(14) yes
C27 . O37 . 1.392(3) yes
C27 . O137 . 1.347(11) yes
C28 . O41 . 1.3916(14) yes
O29 . C30 . 1.4289(15) yes
C30 . C31 . 1.5018(17) yes
C30 . H302 . 0.982 no
C30 . H301 . 0.995 no
C31 . C32 . 1.521(2) yes
C31 . H311 . 0.978 no
C31 . H312 . 0.983 no
C32 . H322 . 0.966 no
C32 . H321 . 0.959 no
C32 . H323 . 0.997 no
O33 . C34 . 1.4371(14) yes
C34 . C35 . 1.5054(19) yes
C34 . H342 . 0.987 no
C34 . H341 . 1.000 no
C35 . C36 . 1.511(2) yes
C35 . H351 . 0.952 no
C35 . H352 . 0.975 no
C36 . H363 . 0.946 no
C36 . H362 . 0.960 no
C36 . H361 . 0.976 no
O37 . C38 . 1.439(2) yes
C38 . C39 . 1.507(2) yes
C38 . H381 . 0.950 no
C38 . H382 . 0.950 no
C39 . C40 . 1.534(3) yes
C39 . H391 . 0.950 no
C39 . H392 . 0.950 no
C40 . H401 . 0.950 no
C40 . H402 . 0.950 no
C40 . H403 . 0.950 no
O137 . C138 . 1.442(5) yes
C138 . C139 . 1.513(4) yes
C138 . H1381 . 0.950 no
C138 . H1382 . 0.950 no
C139 . C140 . 1.535(5) yes
C139 . H1391 . 0.950 no
C139 . H1392 . 0.950 no
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1403 . 0.950 no
O41 . C42 . 1.4314(14) yes
C42 . C43 . 1.503(2) yes
C42 . H422 . 1.005 no
C42 . H421 . 0.983 no
C43 . C44 . 1.497(3) yes
C43 . H431 . 1.012 no
C43 . H432 . 0.985 no
C44 . H443 . 0.974 no
C44 . H442 . 0.977 no
C44 . H441 . 0.998 no
C45 . O46 . 1.4287(15) yes
C45 . C47 . 1.5574(16) yes
C45 . H451 . 1.019 no
O46 . H461 . 0.852 no
C47 . C48 . 1.541(2) yes
C47 . C49 . 1.523(2) yes
C47 . C50 . 1.5223(17) yes
C48 . H481 . 0.965 no
C48 . H482 . 0.969 no
C48 . H483 . 0.995 no
C49 . H492 . 0.960 no
C49 . H491 . 0.982 no
C49 . H493 . 0.967 no
C50 . H502 . 0.984 no
C50 . H501 . 0.988 no
C50 . H503 . 1.001 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . C24 . 120.02(10) yes
C2 . C1 . C28 . 121.75(10) yes
C24 . C1 . C28 . 118.13(11) yes
C1 . C2 . C3 . 110.75(9) yes
C1 . C2 . H21 . 109.3 no
C3 . C2 . H21 . 110.4 no
C1 . C2 . H22 . 111.2 no
C3 . C2 . H22 . 109.4 no
H21 . C2 . H22 . 105.7 no
C2 . C3 . C4 . 124.60(11) yes
C2 . C3 . C25 . 116.45(10) yes
C4 . C3 . C25 . 118.77(10) yes
C3 . C4 . C5 . 118.36(11) yes
C3 . C4 . C45 . 122.85(11) yes
C5 . C4 . C45 . 118.79(10) yes
C4 . C5 . C6 . 121.60(11) yes
C4 . C5 . H51 . 119.8 no
C6 . C5 . H51 . 118.6 no
C5 . C6 . C7 . 121.34(11) yes
C5 . C6 . H61 . 120.8 no
C7 . C6 . H61 . 117.8 no
C6 . C7 . C8 . 121.74(10) yes
C6 . C7 . C25 . 116.99(11) yes
C8 . C7 . C25 . 121.03(10) yes
C7 . C8 . C9 . 110.68(9) yes
C7 . C8 . H82 . 108.1 no
C9 . C8 . H82 . 109.1 no
C7 . C8 . H81 . 112.1 no
C9 . C8 . H81 . 109.7 no
H82 . C8 . H81 . 107.0 no
C8 . C9 . C10 . 118.93(11) yes
C8 . C9 . C26 . 122.32(10) yes
C10 . C9 . C26 . 118.71(10) yes
C9 . C10 . C11 . 120.66(12) yes
C9 . C10 . H101 . 119.6 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 119.97(12) yes
C10 . C11 . H111 . 120.2 no
C12 . C11 . H111 . 119.8 no
C11 . C12 . C13 . 120.97(11) yes
C11 . C12 . H121 . 121.5 no
C13 . C12 . H121 . 117.5 no
C12 . C13 . C14 . 119.48(10) yes
C12 . C13 . C26 . 118.33(11) yes
C14 . C13 . C26 . 122.06(10) yes
C13 . C14 . C15 . 109.46(9) yes
C13 . C14 . H142 . 108.4 no
C15 . C14 . H142 . 111.6 no
C13 . C14 . H141 . 110.3 no
C15 . C14 . H141 . 109.8 no
H142 . C14 . H141 . 107.3 no
C14 . C15 . C16 . 121.48(11) yes
C14 . C15 . C27 . 119.81(10) yes
C16 . C15 . C27 . 118.28(11) yes
C15 . C16 . C17 . 120.92(11) yes
C15 . C16 . H161 . 118.3 no
C17 . C16 . H161 . 120.7 no
C16 . C17 . C18 . 119.81(11) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 120.7 no
C17 . C18 . C19 . 121.05(11) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.2 no
C18 . C19 . C20 . 121.60(11) yes
C18 . C19 . C27 . 117.91(11) yes
C20 . C19 . C27 . 120.05(10) yes
C19 . C20 . C21 . 109.77(9) yes
C19 . C20 . H201 . 107.8 no
C21 . C20 . H201 . 109.5 no
C19 . C20 . H202 . 111.4 no
C21 . C20 . H202 . 108.9 no
H201 . C20 . H202 . 109.5 no
C20 . C21 . C22 . 119.36(11) yes
C20 . C21 . C28 . 122.28(11) yes
C22 . C21 . C28 . 118.23(11) yes
C21 . C22 . C23 . 121.13(11) yes
C21 . C22 . H221 . 118.7 no
C23 . C22 . H221 . 120.2 no
C22 . C23 . C24 . 119.72(12) yes
C22 . C23 . H231 . 120.6 no
C24 . C23 . H231 . 119.6 no
C1 . C24 . C23 . 121.17(11) yes
C1 . C24 . H241 . 118.6 no
C23 . C24 . H241 . 120.2 no
C3 . C25 . C7 . 122.60(10) yes
C3 . C25 . O29 . 117.46(9) yes
C7 . C25 . O29 . 119.66(10) yes
C13 . C26 . C9 . 121.27(10) yes
C13 . C26 . O33 . 118.67(10) yes
C9 . C26 . O33 . 120.01(10) yes
C19 . C27 . C15 . 121.71(10) yes
C19 . C27 . O37 . 118.94(16) yes
C15 . C27 . O37 . 118.67(16) yes
C19 . C27 . C15 . 121.71(10) yes
C19 . C27 . O137 . 120.9(6) yes
C15 . C27 . O137 . 117.1(6) yes
C1 . C28 . C21 . 121.54(11) yes
C1 . C28 . O41 . 119.05(10) yes
C21 . C28 . O41 . 119.34(10) yes
C25 . O29 . C30 . 115.19(9) yes
O29 . C30 . C31 . 113.47(11) yes
O29 . C30 . H302 . 107.4 no
C31 . C30 . H302 . 109.7 no
O29 . C30 . H301 . 109.5 no
C31 . C30 . H301 . 107.8 no
H302 . C30 . H301 . 108.9 no
C30 . C31 . C32 . 110.25(12) yes
C30 . C31 . H311 . 108.4 no
C32 . C31 . H311 . 110.8 no
C30 . C31 . H312 . 107.9 no
C32 . C31 . H312 . 110.4 no
H311 . C31 . H312 . 109.1 no
C31 . C32 . H322 . 111.0 no
C31 . C32 . H321 . 114.0 no
H322 . C32 . H321 . 108.6 no
C31 . C32 . H323 . 113.0 no
H322 . C32 . H323 . 105.4 no
H321 . C32 . H323 . 104.3 no
C26 . O33 . C34 . 112.82(8) yes
O33 . C34 . C35 . 109.33(11) yes
O33 . C34 . H342 . 109.1 no
C35 . C34 . H342 . 112.1 no
O33 . C34 . H341 . 109.3 no
C35 . C34 . H341 . 109.1 no
H342 . C34 . H341 . 107.7 no
C34 . C35 . C36 . 114.20(13) yes
C34 . C35 . H351 . 108.8 no
C36 . C35 . H351 . 107.9 no
C34 . C35 . H352 . 106.7 no
C36 . C35 . H352 . 110.2 no
H351 . C35 . H352 . 109.0 no
C35 . C36 . H363 . 111.5 no
C35 . C36 . H362 . 111.9 no
H363 . C36 . H362 . 107.1 no
C35 . C36 . H361 . 111.4 no
H363 . C36 . H361 . 108.3 no
H362 . C36 . H361 . 106.4 no
C27 . O37 . C38 . 115.23(16) yes
O37 . C38 . C39 . 112.29(17) yes
O37 . C38 . H381 . 108.8 no
C39 . C38 . H381 . 108.4 no
O37 . C38 . H382 . 108.8 no
C39 . C38 . H382 . 109.0 no
H381 . C38 . H382 . 109.5 no
C38 . C39 . C40 . 110.2(2) yes
C38 . C39 . H391 . 109.1 no
C40 . C39 . H391 . 110.7 no
C38 . C39 . H392 . 108.4 no
C40 . C39 . H392 . 109.0 no
H391 . C39 . H392 . 109.5 no
C39 . C40 . H401 . 107.8 no
C39 . C40 . H402 . 109.5 no
H401 . C40 . H402 . 109.5 no
C39 . C40 . H403 . 111.1 no
H401 . C40 . H403 . 109.5 no
H402 . C40 . H403 . 109.5 no
C27 . O137 . C138 . 113.5(7) yes
O137 . C138 . C139 . 109.2(6) yes
O137 . C138 . H1381 . 110.0 no
C139 . C138 . H1381 . 108.4 no
O137 . C138 . H1382 . 109.2 no
C139 . C138 . H1382 . 110.6 no
H1381 . C138 . H1382 . 109.5 no
C138 . C139 . C140 . 108.3(8) yes
C138 . C139 . H1391 . 109.9 no
C140 . C139 . H1391 . 119.5 no
C138 . C139 . H1392 . 107.8 no
C140 . C139 . H1392 . 101.0 no
H1391 . C139 . H1392 . 109.5 no
C139 . C140 . H1401 . 107.1 no
C139 . C140 . H1402 . 101.1 no
H1401 . C140 . H1402 . 109.5 no
C139 . C140 . H1403 . 119.7 no
H1401 . C140 . H1403 . 109.5 no
H1402 . C140 . H1403 . 109.5 no
C28 . O41 . C42 . 113.10(9) yes
O41 . C42 . C43 . 109.45(11) yes
O41 . C42 . H422 . 110.2 no
C43 . C42 . H422 . 110.0 no
O41 . C42 . H421 . 110.1 no
C43 . C42 . H421 . 110.1 no
H422 . C42 . H421 . 106.9 no
C42 . C43 . C44 . 113.97(13) yes
C42 . C43 . H431 . 107.6 no
C44 . C43 . H431 . 109.1 no
C42 . C43 . H432 . 108.7 no
C44 . C43 . H432 . 109.9 no
H431 . C43 . H432 . 107.5 no
C43 . C44 . H443 . 111.9 no
C43 . C44 . H442 . 112.8 no
H443 . C44 . H442 . 108.4 no
C43 . C44 . H441 . 109.4 no
H443 . C44 . H441 . 105.6 no
H442 . C44 . H441 . 108.4 no
C4 . C45 . O46 . 110.86(11) yes
C4 . C45 . C47 . 114.41(10) yes
O46 . C45 . C47 . 106.59(9) yes
C4 . C45 . H451 . 108.4 no
O46 . C45 . H451 . 106.7 no
C47 . C45 . H451 . 109.6 no
C45 . O46 . H461 . 115.1 no
C45 . C47 . C48 . 108.31(11) yes
C45 . C47 . C49 . 111.33(11) yes
C48 . C47 . C49 . 109.88(12) yes
C45 . C47 . C50 . 110.38(10) yes
C48 . C47 . C50 . 107.59(12) yes
C49 . C47 . C50 . 109.28(11) yes
C47 . C48 . H481 . 110.0 no
C47 . C48 . H482 . 108.1 no
H481 . C48 . H482 . 108.6 no
C47 . C48 . H483 . 110.6 no
H481 . C48 . H483 . 109.7 no
H482 . C48 . H483 . 109.8 no
C47 . C49 . H492 . 109.6 no
C47 . C49 . H491 . 109.9 no
H492 . C49 . H491 . 110.1 no
C47 . C49 . H493 . 112.1 no
H492 . C49 . H493 . 107.0 no
H491 . C49 . H493 . 108.1 no
C47 . C50 . H502 . 110.3 no
C47 . C50 . H501 . 110.3 no
H502 . C50 . H501 . 107.8 no
C47 . C50 . H503 . 108.9 no
H502 . C50 . H503 . 108.9 no
H501 . C50 . H503 . 110.5 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O46 . H461 . C5 2_565 170.51(4) 0.852 2.527 3.371(3) yes


