# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_C10-DNF-V_04_proc

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

_chemical_formula_sum            'C40 H40 O'
_chemical_formula_moiety         'C40 H40 O'
_chemical_formula_weight         536.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   6.0634(7)
_cell_length_b                   72.208(8)
_cell_length_c                   7.6952(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3369.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3367
_cell_measurement_theta_min      4.26
_cell_measurement_theta_max      41.04
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1152.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Sr K\a'
_diffrn_radiation_wavelength     1.01060
_diffrn_measurement_device_type  ?
_diffrn_reflns_number            9113
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_full        35.00
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.913
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2378
_reflns_number_gt                970
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0984
_refine_ls_wR_factor_ref         0.3247
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2376
_refine_ls_number_parameters     187
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.040
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3283(6) 0.2500 0.1011(5) 0.1483(17) Uani 1.0 4 d . . .
C1 C 0.6565(7) 0.25998(6) -0.0196(5) 0.1267(18) Uani 1.0 8 d . . .
C2 C 0.7516(6) 0.29273(10) -0.0365(5) 0.1252(16) Uani 1.0 8 d . . .
C3 C 0.8018(7) 0.27419(9) -0.0655(5) 0.1279(16) Uani 1.0 8 d . . .
C4 C 0.3971(7) 0.28303(11) 0.0900(5) 0.1447(19) Uani 1.0 8 d . . .
C5 C 0.8976(7) 0.30721(9) -0.0782(5) 0.1259(15) Uani 1.0 8 d . . .
C6 C 0.5460(7) 0.29734(11) 0.0451(5) 0.1331(16) Uani 1.0 8 d . . .
C7 C 0.5019(8) 0.31558(11) 0.0810(5) 0.150(2) Uani 1.0 8 d . . .
C8 C 0.4548(7) 0.26540(10) 0.0591(5) 0.1353(16) Uani 1.0 8 d . . .
C9 C 0.8520(7) 0.32515(10) -0.0430(5) 0.1324(16) Uani 1.0 8 d . . .
C10 C 1.0094(8) 0.34016(8) -0.0935(6) 0.1464(18) Uani 1.0 8 d . . .
C11 C 0.6455(9) 0.32950(8) 0.0386(6) 0.1464(18) Uani 1.0 8 d . . .
C12 C 1.1873(12) 0.37123(10) -0.0483(8) 0.179(3) Uani 1.0 8 d . . .
C13 C 1.0174(11) 0.35761(9) 0.0120(8) 0.170(2) Uani 1.0 8 d . . .
C14 C 1.1981(14) 0.38945(11) 0.0388(9) 0.195(3) Uani 1.0 8 d . . .
C15 C 1.3775(15) 0.40208(14) -0.0302(10) 0.215(3) Uani 1.0 8 d . . .
C16 C 1.3832(18) 0.42075(15) 0.0478(11) 0.232(4) Uani 1.0 8 d . . .
C17 C 1.5677(19) 0.43291(19) -0.0314(13) 0.256(4) Uani 1.0 8 d . . .
C18 C 1.574(3) 0.4520(2) 0.0458(17) 0.308(6) Uani 1.0 8 d . . .
C19 C 1.752(3) 0.4636(3) -0.0430(18) 0.354(7) Uani 1.0 8 d . . .
C20 C 1.770(4) 0.4812(2) 0.025(3) 0.495(15) Uani 1.0 8 d . . .
H3 H 0.9358 0.2712 -0.1169 0.1534 Uiso 1.0 8 calc R . .
H4 H 0.2615 0.2858 0.1401 0.1737 Uiso 1.0 8 calc R . .
H5 H 1.0306 0.3043 -0.1320 0.1511 Uiso 1.0 8 calc R . .
H7 H 0.3700 0.3186 0.1359 0.1798 Uiso 1.0 8 calc R . .
H10A H 0.9764 0.3436 -0.2125 0.1757 Uiso 1.0 8 calc R . .
H10B H 1.1564 0.3349 -0.0934 0.1757 Uiso 1.0 8 calc R . .
H11 H 0.6094 0.3418 0.0626 0.1756 Uiso 1.0 8 calc R . .
H12A H 1.1631 0.3734 -0.1712 0.2152 Uiso 1.0 8 calc R . .
H12B H 1.3308 0.3654 -0.0369 0.2152 Uiso 1.0 8 calc R . .
H13A H 0.8736 0.3635 0.0081 0.2036 Uiso 1.0 8 calc R . .
H13B H 1.0476 0.3544 0.1321 0.2036 Uiso 1.0 8 calc R . .
H14A H 1.2224 0.3875 0.1621 0.2344 Uiso 1.0 8 calc R . .
H14B H 1.0569 0.3956 0.0256 0.2344 Uiso 1.0 8 calc R . .
H15A H 1.5191 0.3962 -0.0108 0.2583 Uiso 1.0 8 calc R . .
H15B H 1.3582 0.4034 -0.1547 0.2583 Uiso 1.0 8 calc R . .
H16A H 1.4067 0.4196 0.1721 0.2779 Uiso 1.0 8 calc R . .
H16B H 1.2419 0.4267 0.0298 0.2779 Uiso 1.0 8 calc R . .
H17A H 1.7090 0.4269 -0.0125 0.3078 Uiso 1.0 8 calc R . .
H17B H 1.5449 0.4339 -0.1558 0.3078 Uiso 1.0 8 calc R . .
H18A H 1.6040 0.4512 0.1693 0.3693 Uiso 1.0 8 calc R . .
H18B H 1.4310 0.4579 0.0311 0.3693 Uiso 1.0 8 calc R . .
H19A H 1.8929 0.4574 -0.0311 0.4252 Uiso 1.0 8 calc R . .
H19B H 1.7189 0.4645 -0.1660 0.4252 Uiso 1.0 8 calc R . .
H20A H 1.7943 0.4805 0.1477 0.5934 Uiso 1.0 8 calc R . .
H20B H 1.6361 0.4879 0.0026 0.5934 Uiso 1.0 8 calc R . .
H20C H 1.8914 0.4875 -0.0292 0.5934 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C8 1.389(7) yes . .
O1 C8 1.389(7) yes . 3_555
C1 C1 1.441(7) yes . 3_555
C1 C3 1.398(7) yes . .
C1 C8 1.420(6) yes . .
C2 C3 1.391(10) yes . .
C2 C5 1.407(8) yes . .
C2 C6 1.435(6) yes . .
C4 C6 1.415(9) yes . .
C4 C8 1.341(11) yes . .
C5 C9 1.352(10) yes . .
C6 C7 1.372(11) yes . .
C7 C11 1.370(9) yes . .
C9 C10 1.495(8) yes . .
C9 C11 1.435(7) yes . .
C10 C13 1.500(9) yes . .
C12 C13 1.498(10) yes . .
C12 C14 1.478(11) yes . .
C14 C15 1.515(13) yes . .
C15 C16 1.476(15) yes . .
C16 C17 1.547(16) yes . .
C17 C18 1.50(2) yes . .
C18 C19 1.53(3) yes . .
C19 C20 1.38(3) yes . .
C3 H3 0.930 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C7 H7 0.930 no . .
C10 H10A 0.970 no . .
C10 H10B 0.970 no . .
C11 H11 0.930 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C8 O1 C8 106.4(4) yes . . 3_555
C1 C1 C3 137.2(4) yes 3_555 . .
C1 C1 C8 106.0(5) yes 3_555 . .
C3 C1 C8 116.6(5) yes . . .
C3 C2 C5 122.8(4) yes . . .
C3 C2 C6 118.9(6) yes . . .
C5 C2 C6 118.3(6) yes . . .
C1 C3 C2 121.9(4) yes . . .
C6 C4 C8 118.9(5) yes . . .
C2 C5 C9 122.5(5) yes . . .
C2 C6 C4 119.4(7) yes . . .
C2 C6 C7 118.7(6) yes . . .
C4 C6 C7 121.8(5) yes . . .
C6 C7 C11 122.2(5) yes . . .
O1 C8 C1 110.7(6) yes . . .
O1 C8 C4 125.1(4) yes . . .
C1 C8 C4 124.2(5) yes . . .
C5 C9 C10 120.8(4) yes . . .
C5 C9 C11 118.4(5) yes . . .
C10 C9 C11 120.8(6) yes . . .
C9 C10 C13 119.3(5) yes . . .
C7 C11 C9 119.9(6) yes . . .
C13 C12 C14 118.3(6) yes . . .
C10 C13 C12 114.0(5) yes . . .
C12 C14 C15 114.1(7) yes . . .
C14 C15 C16 115.1(8) yes . . .
C15 C16 C17 112.0(9) yes . . .
C16 C17 C18 112.5(10) yes . . .
C17 C18 C19 110.1(12) yes . . .
C18 C19 C20 113.1(14) yes . . .
C1 C3 H3 119.087 no . . .
C2 C3 H3 119.016 no . . .
C6 C4 H4 120.545 no . . .
C8 C4 H4 120.540 no . . .
C2 C5 H5 118.746 no . . .
C9 C5 H5 118.737 no . . .
C6 C7 H7 118.904 no . . .
C11 C7 H7 118.915 no . . .
C9 C10 H10A 107.506 no . . .
C9 C10 H10B 107.510 no . . .
C13 C10 H10A 107.492 no . . .
C13 C10 H10B 107.489 no . . .
H10A C10 H10B 106.994 no . . .
C7 C11 H11 120.055 no . . .
C9 C11 H11 120.050 no . . .
C13 C12 H12A 107.730 no . . .
C13 C12 H12B 107.712 no . . .
C14 C12 H12A 107.731 no . . .
C14 C12 H12B 107.738 no . . .
H12A C12 H12B 107.110 no . . .
C10 C13 H13A 108.779 no . . .
C10 C13 H13B 108.765 no . . .
C12 C13 H13A 108.732 no . . .
C12 C13 H13B 108.758 no . . .
H13A C13 H13B 107.657 no . . .
C12 C14 H14A 108.766 no . . .
C12 C14 H14B 108.739 no . . .
C15 C14 H14A 108.704 no . . .
C15 C14 H14B 108.699 no . . .
H14A C14 H14B 107.618 no . . .
C14 C15 H15A 108.474 no . . .
C14 C15 H15B 108.488 no . . .
C16 C15 H15A 108.521 no . . .
C16 C15 H15B 108.518 no . . .
H15A C15 H15B 107.503 no . . .
C15 C16 H16A 109.195 no . . .
C15 C16 H16B 109.179 no . . .
C17 C16 H16A 109.210 no . . .
C17 C16 H16B 109.235 no . . .
H16A C16 H16B 107.901 no . . .
C16 C17 H17A 109.100 no . . .
C16 C17 H17B 109.108 no . . .
C18 C17 H17A 109.119 no . . .
C18 C17 H17B 109.104 no . . .
H17A C17 H17B 107.839 no . . .
C17 C18 H18A 109.617 no . . .
C17 C18 H18B 109.622 no . . .
C19 C18 H18A 109.649 no . . .
C19 C18 H18B 109.657 no . . .
H18A C18 H18B 108.158 no . . .
C18 C19 H19A 108.962 no . . .
C18 C19 H19B 108.948 no . . .
C20 C19 H19A 108.950 no . . .
C20 C19 H19B 108.966 no . . .
H19A C19 H19B 107.755 no . . .
C19 C20 H20A 109.505 no . . .
C19 C20 H20B 109.471 no . . .
C19 C20 H20C 109.468 no . . .
H20A C20 H20B 109.457 no . . .
H20A C20 H20C 109.457 no . . .
H20B C20 H20C 109.470 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C8 O1 C8 C1 -3.6(5) no . . 3_555 3_555
C8 O1 C8 C4 175.6(4) no . . 3_555 3_555
C8 O1 C8 C1 3.6(5) no 3_555 . . .
C8 O1 C8 C4 -175.6(4) no 3_555 . . .
C1 C1 C3 C2 -175.4(4) no 3_555 . . .
C3 C1 C1 C3 0.0(8) no . . 3_555 3_555
C3 C1 C1 C8 175.5(4) no . . 3_555 3_555
C1 C1 C8 O1 -2.2(4) no 3_555 . . .
C1 C1 C8 C4 177.0(4) no 3_555 . . .
C8 C1 C1 C3 -175.5(4) no . . 3_555 3_555
C8 C1 C1 C8 0.0(4) no . . 3_555 3_555
C3 C1 C8 O1 -178.8(3) no . . . .
C3 C1 C8 C4 0.4(6) no . . . .
C8 C1 C3 C2 -0.2(5) no . . . .
C3 C2 C5 C9 -177.2(3) no . . . .
C5 C2 C3 C1 178.5(3) no . . . .
C3 C2 C6 C4 -1.6(5) no . . . .
C3 C2 C6 C7 176.9(3) no . . . .
C6 C2 C3 C1 0.9(5) no . . . .
C5 C2 C6 C4 -179.4(3) no . . . .
C5 C2 C6 C7 -0.8(5) no . . . .
C6 C2 C5 C9 0.5(6) no . . . .
C6 C4 C8 O1 178.0(4) no . . . .
C6 C4 C8 C1 -1.2(6) no . . . .
C8 C4 C6 C2 1.7(6) no . . . .
C8 C4 C6 C7 -176.7(4) no . . . .
C2 C5 C9 C10 -178.5(3) no . . . .
C2 C5 C9 C11 -0.5(6) no . . . .
C2 C6 C7 C11 1.2(6) no . . . .
C4 C6 C7 C11 179.7(4) no . . . .
C6 C7 C11 C9 -1.3(6) no . . . .
C5 C9 C10 C13 -151.2(4) no . . . .
C5 C9 C11 C7 0.9(6) no . . . .
C10 C9 C11 C7 178.8(4) no . . . .
C11 C9 C10 C13 31.0(6) no . . . .
C9 C10 C13 C12 177.9(4) no . . . .
C13 C12 C14 C15 179.2(5) no . . . .
C14 C12 C13 C10 175.7(5) no . . . .
C12 C14 C15 C16 176.6(6) no . . . .
C14 C15 C16 C17 -179.0(6) no . . . .
C15 C16 C17 C18 179.5(7) no . . . .
C16 C17 C18 C19 -177.5(8) no . . . .
C17 C18 C19 C20 -178.6(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C1 2.311(6) no . 3_555
O1 C3 3.597(6) no . .
O1 C3 3.597(6) no . 3_555
O1 C4 2.423(8) no . 3_555
C1 C4 3.582(9) no . 3_555
C1 C6 2.824(9) no . .
C2 C8 2.770(9) no . .
C2 C11 2.792(9) no . .
C3 C3 3.493(10) no . 3_555
C3 C4 2.803(6) no . .
C4 C8 3.523(11) no . 3_555
C5 C7 2.761(7) no . .
C6 C9 2.817(9) no . .
C11 C13 3.041(9) no . .
O1 C1 3.460(6) no . 6_455
O1 C1 3.460(6) no . 8_455
C1 O1 3.460(6) no . 6_555
O1 H4 2.6338 no . .
O1 H4 2.6338 no . 3_555
C1 H3 2.9134 no . 3_555
C1 H4 3.2746 no . .
C2 H4 3.3058 no . .
C2 H7 3.2558 no . .
C3 H3 3.3978 no . 3_555
C3 H5 2.6314 no . .
C4 H7 2.5971 no . .
C5 H3 2.6296 no . .
C5 H10A 2.8657 no . .
C5 H10B 2.5426 no . .
C5 H11 3.2325 no . .
C6 H3 3.2730 no . .
C6 H5 3.2784 no . .
C6 H11 3.2326 no . .
C7 H4 2.6372 no . .
C8 H3 3.2425 no . .
C9 H7 3.2651 no . .
C9 H13A 2.7994 no . .
C9 H13B 2.7725 no . .
C10 H5 2.6073 no . .
C10 H11 2.7091 no . .
C10 H12A 2.6439 no . .
C10 H12B 2.7039 no . .
C11 H5 3.2370 no . .
C11 H10A 2.9663 no . .
C11 H10B 3.2829 no . .
C11 H13A 2.8269 no . .
C11 H13B 3.1139 no . .
C12 H10A 2.6838 no . .
C12 H10B 2.6549 no . .
C12 H15A 2.7160 no . .
C12 H15B 2.6697 no . .
C13 H11 2.7538 no . .
C13 H14A 2.7459 no . .
C13 H14B 2.7563 no . .
C14 H13A 2.7279 no . .
C14 H13B 2.7838 no . .
C14 H16A 2.7208 no . .
C14 H16B 2.7066 no . .
C15 H12A 2.6746 no . .
C15 H12B 2.6635 no . .
C15 H17A 2.6984 no . .
C15 H17B 2.6909 no . .
C16 H14A 2.7357 no . .
C16 H14B 2.6903 no . .
C16 H18A 2.7367 no . .
C16 H18B 2.7005 no . .
C17 H15A 2.6732 no . .
C17 H15B 2.6584 no . .
C17 H19A 2.6478 no . .
C17 H19B 2.6683 no . .
C18 H16A 2.7246 no . .
C18 H16B 2.7173 no . .
C18 H20A 2.5761 no . .
C18 H20B 2.6438 no . .
C18 H20C 3.2594 no . .
C19 H17A 2.6725 no . .
C19 H17B 2.6351 no . .
C20 H18A 2.6378 no . .
C20 H18B 2.6567 no . .
H3 H3 3.0573 no . 3_555
H3 H5 2.4652 no . .
H4 H7 2.4577 no . .
H5 H10A 2.9232 no . .
H5 H10B 2.3522 no . .
H7 H11 2.2850 no . .
H10A H11 3.0746 no . .
H10A H12A 2.4507 no . .
H10A H12B 2.9859 no . .
H10A H13A 2.3079 no . .
H10A H13B 2.7969 no . .
H10B H11 3.5622 no . .
H10B H12A 2.8469 no . .
H10B H12B 2.4838 no . .
H10B H13A 2.7966 no . .
H10B H13B 2.3315 no . .
H11 H13A 2.2818 no . .
H11 H13B 2.8602 no . .
H12A H13A 2.3448 no . .
H12A H13B 2.7963 no . .
H12A H14A 2.7827 no . .
H12A H14B 2.2973 no . .
H12A H15A 2.9812 no . .
H12A H15B 2.4683 no . .
H12B H13A 2.7969 no . .
H12B H13B 2.2954 no . .
H12B H14A 2.3070 no . .
H12B H14B 2.7827 no . .
H12B H15A 2.5062 no . .
H12B H15B 2.8912 no . .
H13A H14A 2.9807 no . .
H13A H14B 2.5754 no . .
H13B H14A 2.6246 no . .
H13B H14B 3.0863 no . .
H14A H15A 2.3231 no . .
H14A H15B 2.8162 no . .
H14A H16A 2.5763 no . .
H14A H16B 3.0123 no . .
H14B H15A 2.8164 no . .
H14B H15B 2.3612 no . .
H14B H16A 2.9629 no . .
H14B H16B 2.5122 no . .
H15A H16A 2.3051 no . .
H15A H16B 2.7915 no . .
H15A H17A 2.5018 no . .
H15A H17B 2.9471 no . .
H15B H16A 2.7915 no . .
H15B H16B 2.3162 no . .
H15B H17A 2.9362 no . .
H15B H17B 2.4782 no . .
H16A H17A 2.3778 no . .
H16A H17B 2.8508 no . .
H16A H18A 2.5715 no . .
H16A H18B 2.9710 no . .
H16B H17A 2.8509 no . .
H16B H17B 2.3839 no . .
H16B H18A 3.0141 no . .
H16B H18B 2.5249 no . .
H17A H18A 2.3282 no . .
H17A H18B 2.8190 no . .
H17A H19A 2.4689 no . .
H17A H19B 2.9596 no . .
H17B H18A 2.8186 no . .
H17B H18B 2.3556 no . .
H17B H19A 2.8722 no . .
H17B H19B 2.4510 no . .
H18A H19A 2.3767 no . .
H18A H19B 2.8412 no . .
H18A H20A 2.4162 no . .
H18A H20B 2.9552 no . .
H18A H20C 3.5008 no . .
H18B H19A 2.8412 no . .
H18B H19B 2.3610 no . .
H18B H20A 2.8838 no . .
H18B H20B 2.5099 no . .
H18B H20C 3.5468 no . .
H19A H20A 2.2431 no . .
H19A H20B 2.7125 no . .
H19A H20C 2.1750 no . .
H19B H20A 2.7140 no . .
H19B H20B 2.1898 no . .
H19B H20C 2.2271 no . .
O1 H3 3.2888 no . 1_455
O1 H3 3.2888 no . 3_455
C1 H3 3.2045 no . 8_454
C1 H4 3.5224 no . 8_555
C2 H4 3.4142 no . 1_655
C2 H4 3.0914 no . 8_555
C2 H5 3.0010 no . 8_454
C3 H3 3.3082 no . 8_454
C3 H4 3.3133 no . 1_655
C3 H4 3.3877 no . 8_555
C3 H5 3.5860 no . 8_454
C4 H3 3.3308 no . 1_455
C4 H4 3.0388 no . 8_555
C4 H5 3.1971 no . 1_455
C5 H4 3.1749 no . 1_655
C5 H5 3.1575 no . 8_454
C5 H7 3.4051 no . 1_655
C5 H7 3.5050 no . 8_555
C5 H10B 3.5378 no . 8_454
C6 H4 2.8756 no . 8_555
C6 H5 3.4461 no . 1_455
C6 H5 3.2204 no . 8_454
C6 H7 3.4985 no . 8_555
C7 H4 3.4217 no . 8_555
C7 H5 3.3926 no . 1_455
C7 H5 3.5538 no . 8_454
C7 H7 3.1267 no . 8_555
C7 H10A 3.4881 no . 8_454
C7 H10B 2.8510 no . 1_455
C7 H13B 3.5797 no . 8_455
C8 H3 3.4515 no . 1_455
C8 H3 3.4300 no . 8_454
C8 H4 3.3144 no . 8_555
C9 H5 3.5087 no . 8_454
C9 H7 3.4624 no . 1_655
C9 H7 3.1704 no . 8_555
C9 H10A 3.2412 no . 8_454
C9 H10B 3.1186 no . 8_454
C10 H7 3.2134 no . 1_655
C10 H10A 3.5686 no . 8_454
C10 H10A 3.2108 no . 8_554
C10 H10B 3.2451 no . 8_454
C10 H12B 3.5475 no . 8_454
C11 H7 2.9576 no . 8_555
C11 H10A 2.8964 no . 8_454
C11 H10B 3.1587 no . 1_455
C11 H10B 3.4484 no . 8_454
C11 H12B 3.2717 no . 1_455
C11 H13B 3.1641 no . 8_455
C12 H10A 3.2300 no . 8_554
C12 H11 3.4368 no . 1_655
C13 H11 3.5126 no . 8_555
C13 H12A 3.5766 no . 8_454
C14 H16A 3.5813 no . 8_455
C15 H12A 3.5446 no . 8_554
C16 H18A 3.5248 no . 8_455
C17 H16A 3.5762 no . 8_555
C18 H18A 3.5932 no . 8_455
C18 H20A 3.5575 no . 8_455
C20 H20B 3.3269 no . 5_865
C20 H20C 3.0536 no . 5_965
H3 O1 3.2888 no . 1_655
H3 C1 3.2045 no . 8_554
H3 C3 3.3082 no . 8_554
H3 C4 3.3308 no . 1_655
H3 C8 3.4515 no . 1_655
H3 C8 3.4300 no . 8_554
H3 H4 2.9883 no . 1_655
H4 C1 3.5224 no . 8_455
H4 C2 3.4142 no . 1_455
H4 C2 3.0914 no . 8_455
H4 C3 3.3133 no . 1_455
H4 C3 3.3877 no . 8_455
H4 C4 3.0388 no . 8_455
H4 C5 3.1749 no . 1_455
H4 C6 2.8756 no . 8_455
H4 C7 3.4217 no . 8_455
H4 C8 3.3144 no . 8_455
H4 H3 2.9883 no . 1_455
H4 H4 3.4714 no . 8_455
H4 H4 3.4714 no . 8_555
H4 H5 2.8521 no . 1_455
H5 C2 3.0010 no . 8_554
H5 C3 3.5860 no . 8_554
H5 C4 3.1971 no . 1_655
H5 C5 3.1575 no . 8_554
H5 C6 3.4461 no . 1_655
H5 C6 3.2204 no . 8_554
H5 C7 3.3926 no . 1_655
H5 C7 3.5538 no . 8_554
H5 C9 3.5087 no . 8_554
H5 H4 2.8521 no . 1_655
H5 H5 3.5343 no . 8_454
H5 H5 3.5343 no . 8_554
H5 H7 3.0896 no . 1_655
H7 C5 3.4051 no . 1_455
H7 C5 3.5050 no . 8_455
H7 C6 3.4985 no . 8_455
H7 C7 3.1267 no . 8_455
H7 C9 3.4624 no . 1_455
H7 C9 3.1704 no . 8_455
H7 C10 3.2134 no . 1_455
H7 C11 2.9576 no . 8_455
H7 H5 3.0896 no . 1_455
H7 H7 3.5033 no . 8_455
H7 H7 3.5033 no . 8_555
H7 H10B 2.4847 no . 1_455
H7 H11 3.2672 no . 8_455
H7 H13B 3.2423 no . 1_455
H7 H13B 3.3222 no . 8_455
H10A C7 3.4881 no . 8_554
H10A C9 3.2412 no . 8_554
H10A C10 3.2108 no . 8_454
H10A C10 3.5686 no . 8_554
H10A C11 2.8964 no . 8_554
H10A C12 3.2300 no . 8_454
H10A H10A 3.0862 no . 8_454
H10A H10A 3.0862 no . 8_554
H10A H10B 2.5290 no . 8_454
H10A H11 2.8158 no . 8_554
H10A H12A 3.0056 no . 8_454
H10A H12B 2.6404 no . 8_454
H10B C5 3.5378 no . 8_554
H10B C7 2.8510 no . 1_655
H10B C9 3.1186 no . 8_554
H10B C10 3.2451 no . 8_554
H10B C11 3.1587 no . 1_655
H10B C11 3.4484 no . 8_554
H10B H7 2.4847 no . 1_655
H10B H10A 2.5290 no . 8_554
H10B H11 3.0385 no . 1_655
H11 C12 3.4368 no . 1_455
H11 C13 3.5126 no . 8_455
H11 H7 3.2672 no . 8_555
H11 H10A 2.8158 no . 8_454
H11 H10B 3.0385 no . 1_455
H11 H12B 2.5220 no . 1_455
H11 H13B 3.5671 no . 1_455
H11 H13B 2.5486 no . 8_455
H12A C13 3.5766 no . 8_554
H12A C15 3.5446 no . 8_454
H12A H10A 3.0056 no . 8_554
H12A H12A 3.2651 no . 8_454
H12A H12A 3.2651 no . 8_554
H12A H12B 3.0722 no . 8_454
H12A H13A 2.9769 no . 8_554
H12A H15A 3.0748 no . 8_454
H12A H15B 3.1445 no . 8_454
H12B C10 3.5475 no . 8_554
H12B C11 3.2717 no . 1_655
H12B H10A 2.6404 no . 8_554
H12B H11 2.5220 no . 1_655
H12B H12A 3.0722 no . 8_554
H12B H13A 3.3126 no . 1_655
H12B H13B 3.4736 no . 8_555
H13A H12A 2.9769 no . 8_454
H13A H12B 3.3126 no . 1_455
H13A H13B 3.4648 no . 8_455
H13A H14A 3.2082 no . 8_455
H13A H15A 3.1959 no . 1_455
H13B C7 3.5797 no . 8_555
H13B C11 3.1641 no . 8_555
H13B H7 3.2423 no . 1_655
H13B H7 3.3222 no . 8_555
H13B H11 3.5671 no . 1_655
H13B H11 2.5486 no . 8_555
H13B H12B 3.4736 no . 8_455
H13B H13A 3.4648 no . 8_555
H13B H13B 3.5336 no . 8_455
H13B H13B 3.5336 no . 8_555
H13B H14A 3.4802 no . 8_455
H14A H13A 3.2082 no . 8_555
H14A H13B 3.4802 no . 8_555
H14A H14A 3.3202 no . 8_455
H14A H14A 3.3202 no . 8_555
H14A H14B 3.1992 no . 8_555
H14A H15A 3.0187 no . 8_455
H14A H16A 3.2676 no . 8_455
H14B H14A 3.1992 no . 8_455
H14B H15A 3.2734 no . 1_455
H14B H15B 3.1478 no . 8_454
H14B H16A 3.0422 no . 8_455
H14B H17A 3.1072 no . 1_455
H15A H12A 3.0748 no . 8_554
H15A H13A 3.1959 no . 1_655
H15A H14A 3.0187 no . 8_555
H15A H14B 3.2734 no . 1_655
H15A H15B 3.3351 no . 8_554
H15B H12A 3.1445 no . 8_554
H15B H14B 3.1478 no . 8_554
H15B H15A 3.3351 no . 8_454
H15B H15B 3.3676 no . 8_454
H15B H15B 3.3676 no . 8_554
H15B H17A 3.2057 no . 8_454
H15B H17B 3.2548 no . 8_454
H16A C14 3.5813 no . 8_555
H16A C17 3.5762 no . 8_455
H16A H14A 3.2676 no . 8_555
H16A H14B 3.0422 no . 8_555
H16A H16A 3.2604 no . 8_455
H16A H16A 3.2604 no . 8_555
H16A H16B 3.1075 no . 8_555
H16A H17A 2.9286 no . 8_455
H16A H18A 3.1681 no . 8_455
H16B H16A 3.1075 no . 8_455
H16B H17A 3.2475 no . 1_455
H16B H17B 3.1584 no . 8_454
H16B H18A 3.0278 no . 8_455
H16B H19A 3.0972 no . 1_455
H17A H14B 3.1072 no . 1_655
H17A H15B 3.2057 no . 8_554
H17A H16A 2.9286 no . 8_555
H17A H16B 3.2475 no . 1_655
H17A H17B 3.3040 no . 8_554
H17B H15B 3.2548 no . 8_554
H17B H16B 3.1584 no . 8_554
H17B H17A 3.3040 no . 8_454
H17B H17B 3.3604 no . 8_454
H17B H17B 3.3604 no . 8_554
H17B H19A 3.0870 no . 8_454
H17B H19B 3.2675 no . 8_454
H18A C16 3.5248 no . 8_555
H18A C18 3.5932 no . 8_555
H18A H16A 3.1681 no . 8_555
H18A H16B 3.0278 no . 8_555
H18A H18A 3.2761 no . 8_455
H18A H18A 3.2761 no . 8_555
H18A H18B 3.0792 no . 8_555
H18A H19A 3.0972 no . 8_455
H18A H20A 3.1603 no . 8_455
H18B H18A 3.0792 no . 8_455
H18B H19A 3.2983 no . 1_455
H18B H19B 3.1269 no . 8_454
H18B H20A 3.0748 no . 8_455
H19A H16B 3.0972 no . 1_655
H19A H17B 3.0870 no . 8_554
H19A H18A 3.0972 no . 8_555
H19A H18B 3.2983 no . 1_655
H19A H19B 3.0989 no . 8_554
H19B H17B 3.2675 no . 8_554
H19B H18B 3.1269 no . 8_554
H19B H19A 3.0989 no . 8_454
H19B H19B 3.2959 no . 8_454
H19B H19B 3.2959 no . 8_554
H19B H20C 3.4928 no . 8_454
H20A C18 3.5575 no . 8_555
H20A H18A 3.1603 no . 8_555
H20A H18B 3.0748 no . 8_555
H20A H20A 3.4160 no . 8_455
H20A H20A 3.4160 no . 8_555
H20A H20B 3.5838 no . 4_865
H20A H20B 3.4387 no . 8_555
H20A H20C 3.5778 no . 4_865
H20A H20C 3.1324 no . 5_965
H20B C20 3.3269 no . 5_865
H20B H20A 3.5838 no . 4_864
H20B H20A 3.4387 no . 8_455
H20B H20B 2.4010 no . 5_865
H20B H20C 3.3757 no . 5_965
H20C C20 3.0536 no . 5_965
H20C H19B 3.4928 no . 8_554
H20C H20A 3.5778 no . 4_864
H20C H20A 3.1324 no . 5_965
H20C H20B 3.3757 no . 5_965
H20C H20C 2.2789 no . 5_965

#==============================================================================

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 964194'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C10-DNF-VW_proc2

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

_chemical_formula_sum            'C40 H13 O'
_chemical_formula_moiety         'C40 H13 O'
_chemical_formula_weight         509.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_Int_Tables_number      62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2+Z
3 +X,1/2-Y,+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,1/2-Z
7 -X,1/2+Y,-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   5.9067(3)
_cell_length_b                   72.191(4)
_cell_length_c                   7.3415(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3130.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14176
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      68.34
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            unknown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1044.00
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.951

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            30615
_diffrn_reflns_av_R_equivalents  0.2316
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_min         3.67
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -86
_diffrn_reflns_limit_k_max       86
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             2886
_reflns_number_gt                1393
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1552
_refine_ls_wR_factor_ref         0.3751
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         2886
_refine_ls_number_parameters     187
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5384(7) 0.75 0.3985(5) 0.0673(12) Uani 1 4 d . . .
C1 C 0.6654(8) 0.73459(6) 0.4406(6) 0.0627(12) Uani 1 8 d . . .
C2 C 0.8789(9) 0.74006(5) 0.5194(6) 0.0648(13) Uani 1 8 d . . .
C3 C 1.0278(8) 0.72621(6) 0.5701(5) 0.0641(12) Uani 1 8 d . . .
C4 C 0.9752(8) 0.70758(6) 0.5440(6) 0.0622(12) Uani 1 8 d . . .
C5 C 1.1195(8) 0.69304(6) 0.5891(5) 0.0648(12) Uani 1 8 d . . .
C6 C 1.0678(7) 0.67504(6) 0.5585(6) 0.0649(12) Uani 1 8 d . . .
C7 C 0.8608(8) 0.66982(6) 0.4727(6) 0.0669(13) Uani 1 8 d . . .
C8 C 0.7141(8) 0.68375(6) 0.4295(5) 0.0642(12) Uani 1 8 d . . .
C9 C 0.7592(8) 0.70260(6) 0.4611(6) 0.0640(12) Uani 1 8 d . . .
C10 C 0.6061(7) 0.71691(6) 0.4134(5) 0.0644(12) Uani 1 8 d . . .
C11 C 0.8174(7) 0.64994(6) 0.4263(6) 0.0688(13) Uani 1 8 d . . .
C12 C 0.6281(8) 0.64009(6) 0.5262(6) 0.0691(13) Uani 1 8 d . . .
C13 C 0.5946(8) 0.62044(6) 0.4613(6) 0.0711(13) Uani 1 8 d . . .
C14 C 0.3957(8) 0.61009(6) 0.5427(6) 0.0719(13) Uani 1 8 d . . .
C15 C 0.3666(8) 0.59063(6) 0.4676(6) 0.0712(13) Uani 1 8 d . . .
C16 C 0.1662(8) 0.57993(6) 0.5420(7) 0.0757(14) Uani 1 8 d . . .
C17 C 0.1427(8) 0.56054(6) 0.4635(6) 0.0747(13) Uani 1 8 d . . .
C18 C -0.0555(8) 0.54950(6) 0.5391(6) 0.0771(14) Uani 1 8 d . . .
C19 C -0.0780(9) 0.53029(6) 0.4593(7) 0.0830(15) Uani 1 8 d . . .
C20 C -0.2719(10) 0.51907(6) 0.5378(7) 0.0959(17) Uani 1 8 d . . .
H3 H 1.16575 0.72939 0.62261 0.0770 Uiso 1 8 calc R . .
H5 H 1.25801 0.69582 0.64272 0.0778 Uiso 1 8 calc R . .
H6 H 1.16933 0.66589 0.59416 0.0779 Uiso 1 8 calc R . .
H8 H 0.57664 0.68059 0.37607 0.0770 Uiso 1 8 calc R . .
H10 H 0.46561 0.71404 0.36369 0.0773 Uiso 1 8 calc R . .
H11A H 0.95618 0.64309 0.44777 0.0825 Uiso 1 8 calc R . .
H11B H 0.78565 0.64922 0.29689 0.0825 Uiso 1 8 calc R . .
H12A H 0.66178 0.63995 0.65546 0.0829 Uiso 1 8 calc R . .
H12B H 0.48834 0.64693 0.50911 0.0829 Uiso 1 8 calc R . .
H13A H 0.73139 0.61351 0.48749 0.0854 Uiso 1 8 calc R . .
H13B H 0.57616 0.62066 0.33001 0.0854 Uiso 1 8 calc R . .
H14A H 0.25841 0.61708 0.51967 0.0863 Uiso 1 8 calc R . .
H14B H 0.41589 0.60935 0.67364 0.0863 Uiso 1 8 calc R . .
H15A H 0.35139 0.59143 0.33625 0.0855 Uiso 1 8 calc R . .
H15B H 0.50333 0.58365 0.49308 0.0855 Uiso 1 8 calc R . .
H16A H 0.02885 0.58682 0.51623 0.0909 Uiso 1 8 calc R . .
H16B H 0.18099 0.57903 0.67323 0.0909 Uiso 1 8 calc R . .
H17A H 0.28131 0.55376 0.48738 0.0897 Uiso 1 8 calc R . .
H17B H 0.12572 0.56149 0.33246 0.0897 Uiso 1 8 calc R . .
H18A H -0.03818 0.54844 0.67005 0.0925 Uiso 1 8 calc R . .
H18B H -0.19424 0.55629 0.51585 0.0925 Uiso 1 8 calc R . .
H19A H 0.0622 0.52362 0.47977 0.0996 Uiso 1 8 calc R . .
H19B H -0.09924 0.53137 0.32875 0.0996 Uiso 1 8 calc R . .
H20A H -0.41182 0.52553 0.51807 0.1151 Uiso 1 8 calc R . .
H20B H -0.24865 0.51737 0.66611 0.1151 Uiso 1 8 calc R . .
H20C H -0.27791 0.50721 0.47884 0.1151 Uiso 1 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C1 1.377(5) yes . .
O1 C1 1.377(5) yes . 3_565
C1 C2 1.442(7) yes . .
C1 C10 1.338(6) yes . .
C2 C2 1.435(5) yes . 3_565
C2 C3 1.383(6) yes . .
C3 C4 1.394(6) yes . .
C4 C5 1.392(6) yes . .
C4 C9 1.458(6) yes . .
C5 C6 1.354(6) yes . .
C6 C7 1.426(6) yes . .
C7 C8 1.365(6) yes . .
C7 C11 1.497(6) yes . .
C8 C9 1.406(6) yes . .
C9 C10 1.417(6) yes . .
C11 C12 1.514(6) yes . .
C12 C13 1.509(6) yes . .
C13 C14 1.515(6) yes . .
C14 C15 1.519(6) yes . .
C15 C16 1.516(6) yes . .
C16 C17 1.520(6) yes . .
C17 C18 1.521(7) yes . .
C18 C19 1.511(6) yes . .
C19 C20 1.516(7) yes . .
C3 H3 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C8 H8 0.930 no . .
C10 H10 0.930 no . .
C11 H11A 0.970 no . .
C11 H11B 0.970 no . .
C12 H12A 0.970 no . .
C12 H12B 0.970 no . .
C13 H13A 0.970 no . .
C13 H13B 0.970 no . .
C14 H14A 0.970 no . .
C14 H14B 0.970 no . .
C15 H15A 0.970 no . .
C15 H15B 0.970 no . .
C16 H16A 0.970 no . .
C16 H16B 0.970 no . .
C17 H17A 0.970 no . .
C17 H17B 0.970 no . .
C18 H18A 0.970 no . .
C18 H18B 0.970 no . .
C19 H19A 0.970 no . .
C19 H19B 0.970 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 O1 C1 107.8(4) yes . . 3_565
O1 C1 C2 110.2(4) yes . . .
O1 C1 C10 126.5(4) yes . . .
C2 C1 C10 123.3(4) yes . . .
C1 C2 C2 105.9(4) yes . . 3_565
C1 C2 C3 117.8(4) yes . . .
C2 C2 C3 136.3(5) yes 3_565 . .
C2 C3 C4 121.2(4) yes . . .
C3 C4 C5 123.9(4) yes . . .
C3 C4 C9 119.4(4) yes . . .
C5 C4 C9 116.7(4) yes . . .
C4 C5 C6 123.1(4) yes . . .
C5 C6 C7 121.4(4) yes . . .
C6 C7 C8 116.9(4) yes . . .
C6 C7 C11 120.0(4) yes . . .
C8 C7 C11 123.0(4) yes . . .
C7 C8 C9 123.7(4) yes . . .
C4 C9 C8 118.2(4) yes . . .
C4 C9 C10 118.8(4) yes . . .
C8 C9 C10 123.0(4) yes . . .
C1 C10 C9 119.4(4) yes . . .
C7 C11 C12 117.8(4) yes . . .
C11 C12 C13 112.7(4) yes . . .
C12 C13 C14 116.1(4) yes . . .
C13 C14 C15 113.6(4) yes . . .
C14 C15 C16 115.4(4) yes . . .
C15 C16 C17 113.8(4) yes . . .
C16 C17 C18 114.5(4) yes . . .
C17 C18 C19 114.0(4) yes . . .
C18 C19 C20 114.2(4) yes . . .
C2 C3 H3 119.371 no . . .
C4 C3 H3 119.387 no . . .
C4 C5 H5 118.474 no . . .
C6 C5 H5 118.425 no . . .
C5 C6 H6 119.316 no . . .
C7 C6 H6 119.322 no . . .
C7 C8 H8 118.133 no . . .
C9 C8 H8 118.187 no . . .
C1 C10 H10 120.292 no . . .
C9 C10 H10 120.267 no . . .
C7 C11 H11A 107.879 no . . .
C7 C11 H11B 107.895 no . . .
C12 C11 H11A 107.830 no . . .
C12 C11 H11B 107.834 no . . .
H11A C11 H11B 107.145 no . . .
C11 C12 H12A 109.074 no . . .
C11 C12 H12B 109.077 no . . .
C13 C12 H12A 109.021 no . . .
C13 C12 H12B 109.041 no . . .
H12A C12 H12B 107.842 no . . .
C12 C13 H13A 108.238 no . . .
C12 C13 H13B 108.227 no . . .
C14 C13 H13A 108.265 no . . .
C14 C13 H13B 108.260 no . . .
H13A C13 H13B 107.387 no . . .
C13 C14 H14A 108.833 no . . .
C13 C14 H14B 108.845 no . . .
C15 C14 H14A 108.851 no . . .
C15 C14 H14B 108.836 no . . .
H14A C14 H14B 107.701 no . . .
C14 C15 H15A 108.447 no . . .
C14 C15 H15B 108.425 no . . .
C16 C15 H15A 108.422 no . . .
C16 C15 H15B 108.417 no . . .
H15A C15 H15B 107.466 no . . .
C15 C16 H16A 108.771 no . . .
C15 C16 H16B 108.770 no . . .
C17 C16 H16A 108.792 no . . .
C17 C16 H16B 108.838 no . . .
H16A C16 H16B 107.649 no . . .
C16 C17 H17A 108.622 no . . .
C16 C17 H17B 108.668 no . . .
C18 C17 H17A 108.639 no . . .
C18 C17 H17B 108.620 no . . .
H17A C17 H17B 107.572 no . . .
C17 C18 H18A 108.756 no . . .
C17 C18 H18B 108.746 no . . .
C19 C18 H18A 108.713 no . . .
C19 C18 H18B 108.742 no . . .
H18A C18 H18B 107.652 no . . .
C18 C19 H19A 108.697 no . . .
C18 C19 H19B 108.688 no . . .
C20 C19 H19A 108.729 no . . .
C20 C19 H19B 108.713 no . . .
H19A C19 H19B 107.635 no . . .
C19 C20 H20A 109.479 no . . .
C19 C20 H20B 109.457 no . . .
C19 C20 H20C 109.471 no . . .
H20A C20 H20B 109.457 no . . .
H20A C20 H20C 109.473 no . . .
H20B C20 H20C 109.491 no . . .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 O1 C1 C2 -2.3(5) no . . 3_565 3_565
C1 O1 C1 C10 177.3(4) no . . 3_565 3_565
C1 O1 C1 C2 2.3(5) no 3_565 . . .
C1 O1 C1 C10 -177.3(4) no 3_565 . . .
O1 C1 C2 C2 -1.4(5) no . . . 3_565
O1 C1 C2 C3 179.9(3) no . . . .
O1 C1 C10 C9 178.7(4) no . . . .
C2 C1 C10 C9 -0.9(6) no . . . .
C10 C1 C2 C2 178.2(4) no . . . 3_565
C10 C1 C2 C3 -0.5(7) no . . . .
C1 C2 C2 C1 0.0(5) no . . 3_565 3_565
C1 C2 C2 C3 -178.3(5) no . . 3_565 3_565
C1 C2 C3 C4 0.8(6) no . . . .
C2 C2 C3 C4 -177.3(5) no 3_565 . . .
C3 C2 C2 C1 178.3(5) no . . 3_565 3_565
C3 C2 C2 C3 0.0(10) no . . 3_565 3_565
C2 C3 C4 C5 178.8(4) no . . . .
C2 C3 C4 C9 0.2(6) no . . . .
C3 C4 C5 C6 -178.3(4) no . . . .
C3 C4 C9 C8 177.4(3) no . . . .
C3 C4 C9 C10 -1.5(6) no . . . .
C5 C4 C9 C8 -1.3(6) no . . . .
C5 C4 C9 C10 179.8(3) no . . . .
C9 C4 C5 C6 0.4(6) no . . . .
C4 C5 C6 C7 1.5(6) no . . . .
C5 C6 C7 C8 -2.4(6) no . . . .
C5 C6 C7 C11 174.7(3) no . . . .
C6 C7 C8 C9 1.5(6) no . . . .
C6 C7 C11 C12 113.9(4) no . . . .
C8 C7 C11 C12 -69.1(5) no . . . .
C11 C7 C8 C9 -175.6(3) no . . . .
C7 C8 C9 C4 0.3(6) no . . . .
C7 C8 C9 C10 179.2(4) no . . . .
C4 C9 C10 C1 1.9(6) no . . . .
C8 C9 C10 C1 -177.0(4) no . . . .
C7 C11 C12 C13 177.4(3) no . . . .
C11 C12 C13 C14 -175.0(3) no . . . .
C12 C13 C14 C15 178.1(3) no . . . .
C13 C14 C15 C16 -178.6(3) no . . . .
C14 C15 C16 C17 180.0(3) no . . . .
C15 C16 C17 C18 179.1(3) no . . . .
C16 C17 C18 C19 179.7(3) no . . . .
C17 C18 C19 C20 178.5(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C2 2.312(6) no . 3_565
O1 C3 3.591(6) no . .
O1 C3 3.591(6) no . 3_565
O1 C10 2.425(4) no . 3_565
C1 C4 2.780(6) no . .
C1 C10 3.524(6) no . 3_565
C2 C9 2.828(6) no . .
C2 C10 3.585(6) no . 3_565
C3 C3 3.435(6) no . 3_565
C3 C10 2.825(6) no . .
C4 C7 2.857(6) no . .
C5 C8 2.749(6) no . .
C6 C9 2.791(6) no . .
C8 C12 3.271(6) no . .
O1 C1 3.506(6) no . 6_465
O1 C1 3.506(6) no . 8_455
O1 C2 3.289(6) no . 6_465
O1 C2 3.289(6) no . 8_455
C1 O1 3.506(6) no . 6_565
C2 O1 3.289(6) no . 6_565
C4 C5 3.574(6) no . 8_456
C4 C10 3.511(6) no . 8_555
C5 C4 3.574(6) no . 8_556
C5 C9 3.473(6) no . 8_556
C5 C10 3.591(6) no . 1_655
C9 C5 3.473(6) no . 8_456
C9 C10 3.582(6) no . 8_555
C10 C4 3.511(6) no . 8_455
C10 C5 3.591(6) no . 1_455
C10 C9 3.582(6) no . 8_455
O1 H10 2.6437 no . .
O1 H10 2.6437 no . 3_565
C1 H3 3.2652 no . .
C2 H3 2.8827 no . 3_565
C2 H10 3.2853 no . .
C3 H3 3.3296 no . 3_565
C3 H5 2.6355 no . .
C4 H6 3.2418 no . .
C4 H8 3.2950 no . .
C4 H10 3.3209 no . .
C5 H3 2.6498 no . .
C6 H8 3.2203 no . .
C6 H11A 2.5328 no . .
C6 H11B 3.1528 no . .
C6 H12A 3.5602 no . .
C7 H5 3.2536 no . .
C7 H12A 2.7985 no . .
C7 H12B 2.7643 no . .
C8 H6 3.2178 no . .
C8 H10 2.6775 no . .
C8 H11A 3.2678 no . .
C8 H11B 2.7092 no . .
C8 H12A 3.5842 no . .
C8 H12B 3.0308 no . .
C9 H3 3.3035 no . .
C9 H5 3.2709 no . .
C10 H8 2.6420 no . .
C11 H6 2.6768 no . .
C11 H8 2.6560 no . .
C11 H13A 2.7159 no . .
C11 H13B 2.6454 no . .
C12 H8 3.1392 no . .
C12 H14A 2.7438 no . .
C12 H14B 2.7690 no . .
C13 H11A 2.6919 no . .
C13 H11B 2.6547 no . .
C13 H15A 2.7003 no . .
C13 H15B 2.7200 no . .
C14 H12A 2.7931 no . .
C14 H12B 2.7264 no . .
C14 H16A 2.7488 no . .
C14 H16B 2.7486 no . .
C15 H13A 2.7188 no . .
C15 H13B 2.6928 no . .
C15 H17A 2.7129 no . .
C15 H17B 2.7265 no . .
C16 H14A 2.7416 no . .
C16 H14B 2.7606 no . .
C16 H18A 2.7403 no . .
C16 H18B 2.7352 no . .
C17 H15A 2.7140 no . .
C17 H15B 2.7145 no . .
C17 H19A 2.7100 no . .
C17 H19B 2.7305 no . .
C18 H16A 2.7450 no . .
C18 H16B 2.7324 no . .
C18 H20A 2.7290 no . .
C18 H20B 2.7480 no . .
C18 H20C 3.3529 no . .
C19 H17A 2.7237 no . .
C19 H17B 2.7184 no . .
C20 H18A 2.7100 no . .
C20 H18B 2.7306 no . .
H3 H3 2.9757 no . 3_565
H3 H5 2.4884 no . .
H5 H6 2.2517 no . .
H6 H11A 2.3344 no . .
H6 H11B 3.3686 no . .
H6 H12A 3.5633 no . .
H8 H10 2.5039 no . .
H8 H11A 3.5541 no . .
H8 H11B 2.6440 no . .
H8 H12B 2.6703 no . .
H11A H12A 2.3238 no . .
H11A H12B 2.8135 no . .
H11A H13A 2.5314 no . .
H11A H13B 2.8996 no . .
H11B H12A 2.8130 no . .
H11B H12B 2.3535 no . .
H11B H13A 2.9507 no . .
H11B H13B 2.4169 no . .
H12A H13A 2.3093 no . .
H12A H13B 2.8114 no . .
H12A H14A 3.0654 no . .
H12A H14B 2.6471 no . .
H12B H13A 2.8119 no . .
H12B H13B 2.3653 no . .
H12B H14A 2.5484 no . .
H12B H14B 3.0004 no . .
H13A H14A 2.8155 no . .
H13A H14B 2.3304 no . .
H13A H15A 2.9684 no . .
H13A H15B 2.5422 no . .
H13B H14A 2.3512 no . .
H13B H14B 2.8155 no . .
H13B H15A 2.4935 no . .
H13B H15B 2.9592 no . .
H14A H15A 2.3545 no . .
H14A H15B 2.8205 no . .
H14A H16A 2.5712 no . .
H14A H16B 3.0042 no . .
H14B H15A 2.8203 no . .
H14B H15B 2.3380 no . .
H14B H16A 3.0343 no . .
H14B H16B 2.5915 no . .
H15A H16A 2.3423 no . .
H15A H16B 2.8169 no . .
H15A H17A 2.9661 no . .
H15A H17B 2.5395 no . .
H15B H16A 2.8171 no . .
H15B H16B 2.3421 no . .
H15B H17A 2.5254 no . .
H15B H17B 2.9874 no . .
H16A H17A 2.8222 no . .
H16A H17B 2.3434 no . .
H16A H18A 3.0181 no . .
H16A H18B 2.5679 no . .
H16B H17A 2.3539 no . .
H16B H17B 2.8229 no . .
H16B H18A 2.5599 no . .
H16B H18B 2.9904 no . .
H17A H18A 2.3468 no . .
H17A H18B 2.8226 no . .
H17A H19A 2.5323 no . .
H17A H19B 3.0036 no . .
H17B H18A 2.8227 no . .
H17B H18B 2.3506 no . .
H17B H19A 2.9639 no . .
H17B H19B 2.5484 no . .
H18A H19A 2.3481 no . .
H18A H19B 2.8155 no . .
H18A H20A 2.9751 no . .
H18A H20B 2.5646 no . .
H18A H20C 3.5826 no . .
H18B H19A 2.8155 no . .
H18B H19B 2.3320 no . .
H18B H20A 2.5657 no . .
H18B H20B 3.0355 no . .
H18B H20C 3.5877 no . .
H19A H20A 2.8174 no . .
H19A H20B 2.3337 no . .
H19A H20C 2.3322 no . .
H19B H20A 2.3491 no . .
H19B H20B 2.8168 no . .
H19B H20C 2.3173 no . .
O1 H3 3.1250 no . 1_455
O1 H3 3.1250 no . 3_465
C1 H3 3.2614 no . 1_455
C1 H3 3.2288 no . 8_456
C1 H10 3.2148 no . 8_555
C2 H3 3.0144 no . 8_456
C2 H10 3.4205 no . 8_555
C3 H3 3.1172 no . 8_456
C3 H5 3.4350 no . 8_456
C3 H10 3.1232 no . 1_655
C3 H10 3.3239 no . 8_555
C4 H3 3.4367 no . 8_456
C4 H5 2.7671 no . 8_456
C4 H10 3.2189 no . 1_655
C4 H10 3.0295 no . 8_555
C5 H5 2.9116 no . 8_456
C5 H8 3.2471 no . 1_655
C5 H8 3.5401 no . 8_555
C5 H10 3.0356 no . 1_655
C6 H5 3.2265 no . 8_456
C6 H6 3.5325 no . 8_456
C6 H8 3.3149 no . 1_655
C6 H8 3.2158 no . 8_555
C6 H11B 3.4551 no . 8_555
C6 H12A 3.3370 no . 8_556
C6 H12B 3.2281 no . 1_655
C7 H5 3.4442 no . 8_456
C7 H6 3.3868 no . 8_456
C7 H8 2.9643 no . 8_555
C7 H11B 3.5253 no . 8_555
C8 H5 3.2355 no . 1_455
C8 H5 3.2697 no . 8_456
C8 H8 3.1095 no . 8_555
C8 H10 3.4089 no . 8_555
C9 H5 3.2832 no . 1_455
C9 H5 2.9493 no . 8_456
C9 H8 3.4885 no . 8_555
C9 H10 2.8028 no . 8_555
C10 H3 3.1520 no . 1_455
C10 H3 3.5408 no . 8_456
C10 H5 3.0625 no . 1_455
C10 H10 2.9482 no . 8_555
C11 H8 3.4886 no . 8_555
C11 H11A 3.5128 no . 8_455
C11 H11B 3.5430 no . 8_455
C11 H11B 3.2154 no . 8_555
C11 H12B 3.3596 no . 8_555
C11 H13B 3.2166 no . 8_555
C11 H14A 3.5893 no . 1_655
C12 H6 3.3256 no . 1_455
C12 H6 3.3613 no . 8_456
C12 H11B 3.1858 no . 8_455
C12 H14B 3.5599 no . 8_556
C13 H11A 3.5157 no . 8_455
C13 H11B 3.3524 no . 8_455
C13 H13B 3.5590 no . 8_555
C13 H14B 3.3804 no . 8_556
C13 H15A 3.3851 no . 8_555
C13 H16A 3.5544 no . 1_655
C14 H11A 3.5919 no . 1_455
C14 H12A 3.3862 no . 8_456
C14 H13A 3.5915 no . 8_456
C14 H13B 3.4107 no . 8_455
C14 H14B 3.5175 no . 8_456
C14 H16B 3.4951 no . 8_556
C15 H13B 3.5236 no . 8_455
C15 H16B 3.3322 no . 8_556
C15 H17B 3.4086 no . 8_555
C16 H13A 3.5542 no . 1_455
C16 H14B 3.3251 no . 8_456
C16 H15A 3.4432 no . 8_455
C16 H15B 3.5567 no . 8_456
C16 H16B 3.5482 no . 8_456
C16 H18A 3.5620 no . 8_556
C17 H15A 3.5745 no . 8_455
C17 H17B 3.5872 no . 8_555
C17 H18A 3.3989 no . 8_556
C17 H19B 3.3709 no . 8_555
C18 H16B 3.3806 no . 8_456
C18 H17B 3.4255 no . 8_455
C18 H18A 3.5629 no . 8_456
C19 H17B 3.5671 no . 8_455
C19 H19B 3.5324 no . 8_555
C19 H20B 3.4952 no . 8_556
C19 H20C 3.4576 no . 5_566
C20 H18A 3.4016 no . 8_456
C20 H19A 3.3239 no . 5_566
C20 H19B 3.4305 no . 8_455
C20 H20B 3.5597 no . 8_456
C20 H20C 3.2689 no . 5_466
H3 O1 3.1250 no . 1_655
H3 C1 3.2614 no . 1_655
H3 C1 3.2288 no . 8_556
H3 C2 3.0144 no . 8_556
H3 C3 3.1172 no . 8_556
H3 C4 3.4367 no . 8_556
H3 C10 3.1520 no . 1_655
H3 C10 3.5408 no . 8_556
H3 H3 3.4959 no . 8_456
H3 H3 3.4959 no . 8_556
H3 H10 2.8246 no . 1_655
H5 C3 3.4350 no . 8_556
H5 C4 2.7671 no . 8_556
H5 C5 2.9116 no . 8_556
H5 C6 3.2265 no . 8_556
H5 C7 3.4442 no . 8_556
H5 C8 3.2355 no . 1_655
H5 C8 3.2697 no . 8_556
H5 C9 3.2832 no . 1_655
H5 C9 2.9493 no . 8_556
H5 C10 3.0625 no . 1_655
H5 H5 3.3472 no . 8_456
H5 H5 3.3472 no . 8_556
H5 H8 2.9297 no . 1_655
H5 H10 2.7258 no . 1_655
H6 C6 3.5325 no . 8_556
H6 C7 3.3868 no . 8_556
H6 C12 3.3256 no . 1_655
H6 C12 3.3613 no . 8_556
H6 H8 3.0786 no . 1_655
H6 H11B 3.1879 no . 8_555
H6 H12A 3.4886 no . 1_655
H6 H12A 2.6244 no . 8_556
H6 H12B 2.4112 no . 1_655
H6 H12B 3.3911 no . 8_556
H8 C5 3.2471 no . 1_455
H8 C5 3.5401 no . 8_455
H8 C6 3.3149 no . 1_455
H8 C6 3.2158 no . 8_455
H8 C7 2.9643 no . 8_455
H8 C8 3.1095 no . 8_455
H8 C9 3.4885 no . 8_455
H8 C11 3.4886 no . 8_455
H8 H5 2.9297 no . 1_455
H8 H6 3.0786 no . 1_455
H8 H8 3.4855 no . 8_455
H8 H8 3.4855 no . 8_555
H8 H11B 3.1137 no . 8_455
H10 C1 3.2148 no . 8_455
H10 C2 3.4205 no . 8_455
H10 C3 3.1232 no . 1_455
H10 C3 3.3239 no . 8_455
H10 C4 3.2189 no . 1_455
H10 C4 3.0295 no . 8_455
H10 C5 3.0356 no . 1_455
H10 C8 3.4089 no . 8_455
H10 C9 2.8028 no . 8_455
H10 C10 2.9482 no . 8_455
H10 H3 2.8246 no . 1_455
H10 H5 2.7258 no . 1_455
H10 H10 3.3925 no . 8_455
H10 H10 3.3925 no . 8_555
H11A C11 3.5128 no . 8_555
H11A C13 3.5157 no . 8_555
H11A C14 3.5919 no . 1_655
H11A H11B 2.6850 no . 8_555
H11A H12A 3.1640 no . 8_556
H11A H12B 3.1875 no . 1_655
H11A H12B 3.3710 no . 8_555
H11A H13B 2.6987 no . 8_555
H11A H14A 2.6441 no . 1_655
H11B C6 3.4551 no . 8_455
H11B C7 3.5253 no . 8_455
H11B C11 3.2154 no . 8_455
H11B C11 3.5430 no . 8_555
H11B C12 3.1858 no . 8_555
H11B C13 3.3524 no . 8_555
H11B H6 3.1879 no . 8_455
H11B H8 3.1137 no . 8_555
H11B H11A 2.6850 no . 8_455
H11B H11B 3.0325 no . 8_455
H11B H11B 3.0325 no . 8_555
H11B H12B 2.5510 no . 8_555
H11B H13B 2.8396 no . 8_555
H11B H14A 3.2879 no . 8_555
H12A C6 3.3370 no . 8_456
H12A C14 3.3862 no . 8_556
H12A H6 3.4886 no . 1_455
H12A H6 2.6244 no . 8_456
H12A H11A 3.1640 no . 8_456
H12A H12A 3.2633 no . 8_456
H12A H12A 3.2633 no . 8_556
H12A H12B 3.1684 no . 8_556
H12A H14A 2.9564 no . 8_556
H12A H14B 2.9508 no . 8_556
H12B C6 3.2281 no . 1_455
H12B C11 3.3596 no . 8_455
H12B H6 2.4112 no . 1_455
H12B H6 3.3911 no . 8_456
H12B H11A 3.1875 no . 1_455
H12B H11A 3.3710 no . 8_455
H12B H11B 2.5510 no . 8_455
H12B H12A 3.1684 no . 8_456
H13A C14 3.5915 no . 8_556
H13A C16 3.5542 no . 1_655
H13A H13B 3.1380 no . 8_555
H13A H14A 3.1325 no . 1_655
H13A H14B 2.7326 no . 8_556
H13A H15A 2.9482 no . 8_555
H13A H16A 2.6161 no . 1_655
H13A H16B 3.5339 no . 8_556
H13B C11 3.2166 no . 8_455
H13B C13 3.5590 no . 8_455
H13B C14 3.4107 no . 8_555
H13B C15 3.5236 no . 8_555
H13B H11A 2.6987 no . 8_455
H13B H11B 2.8396 no . 8_455
H13B H13A 3.1380 no . 8_455
H13B H13B 3.1784 no . 8_455
H13B H13B 3.1784 no . 8_555
H13B H14A 2.7957 no . 8_555
H13B H15A 2.9301 no . 8_555
H13B H16A 3.5366 no . 8_555
H14A C11 3.5893 no . 1_455
H14A H11A 2.6441 no . 1_455
H14A H11B 3.2879 no . 8_455
H14A H12A 2.9564 no . 8_456
H14A H13A 3.1325 no . 1_455
H14A H13B 2.7957 no . 8_455
H14A H14B 3.0780 no . 8_456
H14B C12 3.5599 no . 8_456
H14B C13 3.3804 no . 8_456
H14B C14 3.5175 no . 8_556
H14B C16 3.3251 no . 8_556
H14B H12A 2.9508 no . 8_456
H14B H13A 2.7326 no . 8_456
H14B H14A 3.0780 no . 8_556
H14B H14B 3.1590 no . 8_456
H14B H14B 3.1590 no . 8_556
H14B H16A 2.8765 no . 8_556
H14B H16B 2.9166 no . 8_556
H15A C13 3.3851 no . 8_455
H15A C16 3.4432 no . 8_555
H15A C17 3.5745 no . 8_555
H15A H13A 2.9482 no . 8_455
H15A H13B 2.9301 no . 8_455
H15A H15A 3.2134 no . 8_455
H15A H15A 3.2134 no . 8_555
H15A H15B 3.2230 no . 8_455
H15A H16A 2.8117 no . 8_555
H15A H17B 2.9718 no . 8_555
H15B C16 3.5567 no . 8_556
H15B H15A 3.2230 no . 8_555
H15B H16A 3.1172 no . 1_655
H15B H16B 2.6859 no . 8_556
H15B H17B 2.9654 no . 8_555
H15B H18A 3.5549 no . 8_556
H15B H18B 2.6684 no . 1_655
H16A C13 3.5544 no . 1_455
H16A H13A 2.6161 no . 1_455
H16A H13B 3.5366 no . 8_455
H16A H14B 2.8765 no . 8_456
H16A H15A 2.8117 no . 8_455
H16A H15B 3.1172 no . 1_455
H16A H16B 3.1202 no . 8_456
H16B C14 3.4951 no . 8_456
H16B C15 3.3322 no . 8_456
H16B C16 3.5482 no . 8_556
H16B C18 3.3806 no . 8_556
H16B H13A 3.5339 no . 8_456
H16B H14B 2.9166 no . 8_456
H16B H15B 2.6859 no . 8_456
H16B H16A 3.1202 no . 8_556
H16B H16B 3.1612 no . 8_456
H16B H16B 3.1612 no . 8_556
H16B H18A 2.9920 no . 8_556
H16B H18B 2.9066 no . 8_556
H17A H17B 3.1565 no . 8_555
H17A H18A 2.7585 no . 8_556
H17A H18B 3.1102 no . 1_655
H17A H19B 2.9149 no . 8_555
H17A H20A 2.7367 no . 1_655
H17B C15 3.4086 no . 8_455
H17B C17 3.5872 no . 8_455
H17B C18 3.4255 no . 8_555
H17B C19 3.5671 no . 8_555
H17B H15A 2.9718 no . 8_455
H17B H15B 2.9654 no . 8_455
H17B H17A 3.1565 no . 8_455
H17B H17B 3.1919 no . 8_455
H17B H17B 3.1919 no . 8_555
H17B H18B 2.7948 no . 8_555
H17B H19B 2.9611 no . 8_555
H18A C16 3.5620 no . 8_456
H18A C17 3.3989 no . 8_456
H18A C18 3.5629 no . 8_556
H18A C20 3.4016 no . 8_556
H18A H15B 3.5549 no . 8_456
H18A H16B 2.9920 no . 8_456
H18A H17A 2.7585 no . 8_456
H18A H18A 3.1781 no . 8_456
H18A H18A 3.1781 no . 8_556
H18A H18B 3.1250 no . 8_556
H18A H20A 2.9215 no . 8_556
H18A H20B 3.0663 no . 8_556
H18B H15B 2.6684 no . 1_455
H18B H16B 2.9066 no . 8_456
H18B H17A 3.1102 no . 1_455
H18B H17B 2.7948 no . 8_455
H18B H18A 3.1250 no . 8_456
H19A C20 3.3239 no . 5_566
H19A H19A 3.5012 no . 5_566
H19A H19B 3.0728 no . 8_555
H19A H20A 3.1226 no . 1_655
H19A H20B 3.3341 no . 5_566
H19A H20B 2.8654 no . 8_556
H19A H20C 2.5825 no . 5_566
H19B C17 3.3709 no . 8_455
H19B C19 3.5324 no . 8_455
H19B C20 3.4305 no . 8_555
H19B H17A 2.9149 no . 8_455
H19B H17B 2.9611 no . 8_455
H19B H19A 3.0728 no . 8_455
H19B H19B 3.1716 no . 8_455
H19B H19B 3.1716 no . 8_555
H19B H20A 2.8083 no . 8_555
H19B H20C 3.4269 no . 8_555
H20A H17A 2.7367 no . 1_455
H20A H18A 2.9215 no . 8_456
H20A H19A 3.1226 no . 1_455
H20A H19B 2.8083 no . 8_455
H20A H20B 3.1115 no . 8_456
H20A H20C 2.9909 no . 5_466
H20B C19 3.4952 no . 8_456
H20B C20 3.5597 no . 8_556
H20B H18A 3.0663 no . 8_456
H20B H19A 3.3341 no . 5_566
H20B H19A 2.8654 no . 8_456
H20B H20A 3.1115 no . 8_556
H20B H20B 3.1999 no . 8_456
H20B H20B 3.1999 no . 8_556
H20B H20C 2.9060 no . 4_465
H20B H20C 3.4787 no . 5_466
H20C C19 3.4576 no . 5_566
H20C C20 3.2689 no . 5_466
H20C H19A 2.5825 no . 5_566
H20C H19B 3.4269 no . 8_455
H20C H20A 2.9909 no . 5_466
H20C H20B 2.9060 no . 4_464
H20C H20B 3.4787 no . 5_466
H20C H20C 2.8397 no . 5_466
H20C H20C 3.4581 no . 5_566

#==============================================================================

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

#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 964195'
