# 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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# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
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#
#  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_1

_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          
; 
? 
;
#--------------------------------------------------------------- 
# _oxford_ data items, April 2010: 
# There is some uncertainty about the correct way of forming local data 
# names, e.g. 

# _atom_site_special_shape_oxford 
# or 
# _oxford_atom_site_special_shape 

# see: 
# http://www.iucr.org/resources/cif/spec/version1.1/semantics#namespace 

# A reserved prefix, e.g. foo, must be used in the following way 
# " If the data file contains items defined in a DDL1 dictionary, the 
# local data names assigned under the reserved prefix must contain it as 
# their first component, e.g. _foo_atom_site_my_item. " 

# However, this seems to say the opposite: 
# http://www.iucr.org/__data/iucr/cif/standard/cifstd8.html 

# According to advice from the IUCr, CRYSTALS is correct 
#--------------------------------------------------------------- 
# End of 'script/refcif.dat' 
#end of refcif 
_cell_length_a                   9.6393(13)
_cell_length_b                   10.6477(14)
_cell_length_c                   32.761(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.789(3)
_cell_angle_gamma                90
_cell_volume                     3338.9(8)

_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 0.0033 0.0016 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'


_cell_formula_units_Z            4

# Given Formula = C48 H30 
# Dc =      1.21 Fooo =   1272.00 Mu =      0.68 M =    606.77
# Found Formula = C48 H30 
# Dc =      1.21 FOOO =   1272.00 Mu =      0.68 M =    606.77

_chemical_formula_sum            'C48 H30'
_chemical_formula_moiety         'C48 H30'
_chemical_compound_source        ?
_chemical_formula_weight         606.77


_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3
_cell_measurement_theta_max      33
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.090
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_max          0.210

_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.068

# Sheldrick geometric approximatio 0.99 0.99 
# No experimental values of Tmin/max available 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_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      123
_diffrn_reflns_number            59189
_reflns_number_total             12147
_diffrn_reflns_av_R_equivalents  0.045
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 12147 
# Theoretical number of reflections is about 24428 


_diffrn_reflns_theta_min         2.012
_diffrn_reflns_theta_max         32.629
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        31.977
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              16
_reflns_limit_l_min              0
_reflns_limit_l_max              49

_oxford_diffrn_Wilson_B_factor   1.75
_oxford_diffrn_Wilson_scale      75.68

_atom_sites_solution_primary     direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   geom

_refine_diff_density_min         -0.20
_refine_diff_density_max         0.32


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>3.0\s(I)
_refine_ls_number_reflns         7487
_refine_ls_number_restraints     0
_refine_ls_number_parameters     433
_oxford_refine_ls_R_factor_ref   0.0441
_refine_ls_wR_factor_ref         0.0479
_refine_ls_goodness_of_fit_ref   1.1097
_refine_ls_shift/su_max          0.0013064
_refine_ls_shift/su_mean         0.0000686


# The values computed from all data 
_oxford_reflns_number_all        12130
_refine_ls_R_factor_all          0.0736
_refine_ls_wR_factor_all         0.0976

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                9229
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.0542

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    none # none, undef, noref, refall,
# refxyz, refU, constr or mixed
_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: 
 0.172 0.136 0.421E-01 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atomsattached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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 0.15291(11) 0.81648(11) 0.71647(3) 0.0226 1.0000 Uani . . . . . .
C2 C 0.08730(11) 0.74157(12) 0.68473(3) 0.0237 1.0000 Uani . . . . . .
C3 C 0.03456(11) 0.62320(11) 0.69326(3) 0.0218 1.0000 Uani . . . . . .
C4 C 0.04771(11) 0.57939(11) 0.73379(3) 0.0223 1.0000 Uani . . . . . .
C5 C 0.11467(11) 0.65330(11) 0.76567(3) 0.0218 1.0000 Uani . . . . . .
C6 C 0.16546(11) 0.77210(12) 0.75698(3) 0.0233 1.0000 Uani . . . . . .
C7 C 0.20998(12) 0.93629(12) 0.70716(4) 0.0255 1.0000 Uani . . . . . .
C8 C 0.25934(12) 1.03509(12) 0.69920(4) 0.0255 1.0000 Uani . . . . . .
C9 C 0.31699(11) 1.15616(12) 0.69135(3) 0.0238 1.0000 Uani . . . . . .
C10 C 0.24117(12) 1.26541(12) 0.69711(4) 0.0295 1.0000 Uani . . . . . .
C11 C 0.30085(12) 1.38206(12) 0.69326(4) 0.0273 1.0000 Uani . . . . . .
C12 C 0.43712(11) 1.39534(11) 0.68313(3) 0.0226 1.0000 Uani . . . . . .
C13 C 0.50938(11) 1.28560(12) 0.67529(4) 0.0239 1.0000 Uani . . . . . .
C14 C 0.45150(12) 1.16772(12) 0.67957(4) 0.0244 1.0000 Uani . . . . . .
C15 C 0.50084(11) 1.52195(12) 0.68226(4) 0.0240 1.0000 Uani . . . . . .
C16 C 0.46763(13) 1.61491(12) 0.70982(4) 0.0281 1.0000 Uani . . . . . .
C17 C 0.52627(14) 1.73391(13) 0.70967(4) 0.0325 1.0000 Uani . . . . . .
C18 C 0.61968(13) 1.76251(14) 0.68187(5) 0.0351 1.0000 Uani . . . . . .
C19 C 0.65275(14) 1.67233(14) 0.65415(5) 0.0378 1.0000 Uani . . . . . .
C20 C 0.59460(12) 1.55268(13) 0.65426(4) 0.0313 1.0000 Uani . . . . . .
C21 C -0.02605(12) 0.54801(12) 0.65939(4) 0.0245 1.0000 Uani . . . . . .
C22 C -0.07289(12) 0.49425(12) 0.62857(4) 0.0250 1.0000 Uani . . . . . .
C23 C -0.12808(11) 0.43792(11) 0.59025(3) 0.0233 1.0000 Uani . . . . . .
C24 C -0.11450(13) 0.50128(12) 0.55340(4) 0.0281 1.0000 Uani . . . . . .
C25 C -0.16014(13) 0.44608(12) 0.51592(4) 0.0278 1.0000 Uani . . . . . .
C26 C -0.22126(11) 0.32662(11) 0.51347(3) 0.0219 1.0000 Uani . . . . . .
C27 C -0.23937(12) 0.26647(12) 0.55048(4) 0.0259 1.0000 Uani . . . . . .
C28 C -0.19344(12) 0.32047(12) 0.58824(4) 0.0260 1.0000 Uani . . . . . .
C29 C -0.26099(11) 0.26406(12) 0.47313(3) 0.0226 1.0000 Uani . . . . . .
C30 C -0.28123(14) 0.33335(13) 0.43652(4) 0.0309 1.0000 Uani . . . . . .
C31 C -0.31255(14) 0.27359(14) 0.39873(4) 0.0344 1.0000 Uani . . . . . .
C32 C -0.32525(12) 0.14446(14) 0.39646(4) 0.0303 1.0000 Uani . . . . . .
C33 C -0.30697(12) 0.07450(13) 0.43228(4) 0.0283 1.0000 Uani . . . . . .
C34 C -0.27473(12) 0.13351(12) 0.47015(4) 0.0251 1.0000 Uani . . . . . .
C35 C 0.13480(12) 0.60336(12) 0.80680(3) 0.0244 1.0000 Uani . . . . . .
C36 C 0.15240(12) 0.55452(12) 0.84016(3) 0.0241 1.0000 Uani . . . . . .
C37 C 0.17255(11) 0.49279(11) 0.87949(3) 0.0220 1.0000 Uani . . . . . .
C38 C 0.05769(11) 0.45108(12) 0.89818(3) 0.0240 1.0000 Uani . . . . . .
C39 C 0.07721(11) 0.38793(12) 0.93543(4) 0.0250 1.0000 Uani . . . . . .
C40 C 0.21159(11) 0.36586(11) 0.95586(3) 0.0222 1.0000 Uani . . . . . .
C41 C 0.32555(11) 0.40921(12) 0.93701(4) 0.0257 1.0000 Uani . . . . . .
C42 C 0.30684(12) 0.47131(12) 0.89964(3) 0.0259 1.0000 Uani . . . . . .
C43 C 0.23284(12) 0.30317(12) 0.99660(4) 0.0253 1.0000 Uani . . . . . .
C44 C 0.13015(13) 0.30909(13) 1.02349(4) 0.0284 1.0000 Uani . . . . . .
C45 C 0.15258(14) 0.25521(14) 1.06234(4) 0.0353 1.0000 Uani . . . . . .
C46 C 0.27707(16) 0.19454(15) 1.07535(4) 0.0386 1.0000 Uani . . . . . .
C47 C 0.37886(15) 0.18663(15) 1.04905(5) 0.0402 1.0000 Uani . . . . . .
C48 C 0.35737(13) 0.24005(14) 1.00998(4) 0.0333 1.0000 Uani . . . . . .
H21 H 0.0776 0.7722 0.6566 0.0288 1.0000 Uiso R . . . . .
H41 H 0.0119 0.4960 0.7396 0.0279 1.0000 Uiso R . . . . .
H61 H 0.2122 0.8240 0.7796 0.0296 1.0000 Uiso R . . . . .
H101 H 0.1460 1.2593 0.7039 0.0374 1.0000 Uiso R . . . . .
H111 H 0.2492 1.4572 0.6974 0.0347 1.0000 Uiso R . . . . .
H131 H 0.6042 1.2919 0.6674 0.0300 1.0000 Uiso R . . . . .
H141 H 0.5025 1.0922 0.6751 0.0316 1.0000 Uiso R . . . . .
H161 H 0.4024 1.5943 0.7295 0.0358 1.0000 Uiso R . . . . .
H171 H 0.5032 1.7983 0.7299 0.0425 1.0000 Uiso R . . . . .
H181 H 0.6639 1.8454 0.6822 0.0447 1.0000 Uiso R . . . . .
H191 H 0.7166 1.6924 0.6342 0.0468 1.0000 Uiso R . . . . .
H201 H 0.6169 1.4908 0.6343 0.0400 1.0000 Uiso R . . . . .
H241 H -0.0718 0.5844 0.5545 0.0356 1.0000 Uiso R . . . . .
H251 H -0.1488 0.4922 0.4905 0.0356 1.0000 Uiso R . . . . .
H271 H -0.2842 0.1840 0.5495 0.0327 1.0000 Uiso R . . . . .
H281 H -0.2067 0.2764 0.6139 0.0331 1.0000 Uiso R . . . . .
H301 H -0.2717 0.4250 0.4378 0.0396 1.0000 Uiso R . . . . .
H311 H -0.3258 0.3236 0.3734 0.0429 1.0000 Uiso R . . . . .
H321 H -0.3466 0.1030 0.3694 0.0383 1.0000 Uiso R . . . . .
H331 H -0.3163 -0.0171 0.4307 0.0370 1.0000 Uiso R . . . . .
H341 H -0.2592 0.0833 0.4954 0.0314 1.0000 Uiso R . . . . .
H381 H -0.0369 0.4662 0.8846 0.0309 1.0000 Uiso R . . . . .
H391 H -0.0045 0.3577 0.9478 0.0319 1.0000 Uiso R . . . . .
H411 H 0.4198 0.3965 0.9505 0.0326 1.0000 Uiso R . . . . .
H421 H 0.3885 0.5020 0.8875 0.0326 1.0000 Uiso R . . . . .
H441 H 0.0414 0.3541 1.0148 0.0370 1.0000 Uiso R . . . . .
H451 H 0.0801 0.2612 1.0808 0.0446 1.0000 Uiso R . . . . .
H461 H 0.2924 0.1577 1.1027 0.0474 1.0000 Uiso R . . . . .
H471 H 0.4666 0.1443 1.0574 0.0505 1.0000 Uiso R . . . . .
H481 H 0.4290 0.2330 0.9912 0.0422 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.12723(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 . 1.4006(16) yes
C1 . C6 . 1.4007(16) yes
C1 . C7 . 1.4363(17) yes
C2 . C3 . 1.3996(17) yes
C2 . H21 . 0.973 no
C3 . C4 . 1.3988(16) yes
C3 . C21 . 1.4355(16) yes
C4 . C5 . 1.4026(16) yes
C4 . H41 . 0.979 no
C5 . C6 . 1.3976(17) yes
C5 . C35 . 1.4404(16) yes
C6 . H61 . 0.990 no
C7 . C8 . 1.1960(18) yes
C8 . C9 . 1.4388(17) yes
C9 . C10 . 1.3984(17) yes
C9 . C14 . 1.4013(15) yes
C10 . C11 . 1.3808(18) yes
C10 . H101 . 0.972 no
C11 . C12 . 1.3995(15) yes
C11 . H111 . 0.961 no
C12 . C13 . 1.3995(16) yes
C12 . C15 . 1.4832(17) yes
C13 . C14 . 1.3874(17) yes
C13 . H131 . 0.981 no
C14 . H141 . 0.963 no
C15 . C16 . 1.4021(18) yes
C15 . C20 . 1.4004(16) yes
C16 . C17 . 1.3877(19) yes
C16 . H161 . 0.978 no
C17 . C18 . 1.3881(19) yes
C17 . H171 . 0.997 no
C18 . C19 . 1.384(2) yes
C18 . H181 . 0.980 no
C19 . C20 . 1.392(2) yes
C19 . H191 . 0.972 no
C20 . H201 . 0.970 no
C21 . C22 . 1.2013(17) yes
C22 . C23 . 1.4356(16) yes
C23 . C24 . 1.4025(17) yes
C23 . C28 . 1.3983(17) yes
C24 . C25 . 1.3854(17) yes
C24 . H241 . 0.975 no
C25 . C26 . 1.4001(17) yes
C25 . H251 . 0.983 no
C26 . C27 . 1.4004(17) yes
C26 . C29 . 1.4890(16) yes
C27 . C28 . 1.3884(17) yes
C27 . H271 . 0.977 no
C28 . H281 . 0.984 no
C29 . C30 . 1.4020(17) yes
C29 . C34 . 1.3986(18) yes
C30 . C31 . 1.3929(18) yes
C30 . H301 . 0.981 no
C31 . C32 . 1.382(2) yes
C31 . H311 . 0.981 no
C32 . C33 . 1.3833(19) yes
C32 . H321 . 0.989 no
C33 . C34 . 1.3928(17) yes
C33 . H331 . 0.980 no
C34 . H341 . 0.980 no
C35 . C36 . 1.2041(16) yes
C36 . C37 . 1.4389(16) yes
C37 . C38 . 1.3994(15) yes
C37 . C42 . 1.4007(15) yes
C38 . C39 . 1.3867(17) yes
C38 . H381 . 0.980 no
C39 . C40 . 1.4058(15) yes
C39 . H391 . 0.982 no
C40 . C41 . 1.4006(15) yes
C40 . C43 . 1.4845(16) yes
C41 . C42 . 1.3842(17) yes
C41 . H411 . 0.972 no
C42 . H421 . 0.978 no
C43 . C44 . 1.4023(17) yes
C43 . C48 . 1.4001(17) yes
C44 . C45 . 1.3893(18) yes
C44 . H441 . 0.993 no
C45 . C46 . 1.385(2) yes
C45 . H451 . 0.978 no
C46 . C47 . 1.383(2) yes
C46 . H461 . 0.974 no
C47 . C48 . 1.3939(19) yes
C47 . H471 . 0.969 no
C48 . H481 . 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 . C6 . 119.49(11) yes
C2 . C1 . C7 . 119.92(10) yes
C6 . C1 . C7 . 120.57(11) yes
C1 . C2 . C3 . 120.48(10) yes
C1 . C2 . H21 . 119.9 no
C3 . C2 . H21 . 119.6 no
C2 . C3 . C4 . 119.72(10) yes
C2 . C3 . C21 . 118.16(10) yes
C4 . C3 . C21 . 122.06(11) yes
C3 . C4 . C5 . 120.11(11) yes
C3 . C4 . H41 . 119.5 no
C5 . C4 . H41 . 120.3 no
C4 . C5 . C6 . 119.85(10) yes
C4 . C5 . C35 . 119.25(11) yes
C6 . C5 . C35 . 120.86(10) yes
C1 . C6 . C5 . 120.34(10) yes
C1 . C6 . H61 . 120.1 no
C5 . C6 . H61 . 119.5 no
C1 . C7 . C8 . 178.93(12) yes
C7 . C8 . C9 . 177.39(13) yes
C8 . C9 . C10 . 120.15(10) yes
C8 . C9 . C14 . 121.16(11) yes
C10 . C9 . C14 . 118.64(11) yes
C9 . C10 . C11 . 120.40(10) yes
C9 . C10 . H101 . 119.8 no
C11 . C10 . H101 . 119.8 no
C10 . C11 . C12 . 121.69(11) yes
C10 . C11 . H111 . 120.5 no
C12 . C11 . H111 . 117.8 no
C11 . C12 . C13 . 117.43(11) yes
C11 . C12 . C15 . 119.92(11) yes
C13 . C12 . C15 . 122.62(10) yes
C12 . C13 . C14 . 121.46(10) yes
C12 . C13 . H131 . 119.4 no
C14 . C13 . H131 . 119.1 no
C9 . C14 . C13 . 120.23(11) yes
C9 . C14 . H141 . 118.3 no
C13 . C14 . H141 . 121.5 no
C12 . C15 . C16 . 120.17(10) yes
C12 . C15 . C20 . 121.72(11) yes
C16 . C15 . C20 . 118.11(12) yes
C15 . C16 . C17 . 121.20(12) yes
C15 . C16 . H161 . 118.7 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 119.92(13) yes
C16 . C17 . H171 . 120.1 no
C18 . C17 . H171 . 119.9 no
C17 . C18 . C19 . 119.72(13) yes
C17 . C18 . H181 . 120.3 no
C19 . C18 . H181 . 119.9 no
C18 . C19 . C20 . 120.60(12) yes
C18 . C19 . H191 . 120.1 no
C20 . C19 . H191 . 119.3 no
C15 . C20 . C19 . 120.44(13) yes
C15 . C20 . H201 . 119.6 no
C19 . C20 . H201 . 119.9 no
C3 . C21 . C22 . 173.57(13) yes
C21 . C22 . C23 . 176.08(13) yes
C22 . C23 . C24 . 119.28(11) yes
C22 . C23 . C28 . 122.22(11) yes
C24 . C23 . C28 . 118.49(11) yes
C23 . C24 . C25 . 120.45(12) yes
C23 . C24 . H241 . 119.1 no
C25 . C24 . H241 . 120.4 no
C24 . C25 . C26 . 121.58(11) yes
C24 . C25 . H251 . 118.8 no
C26 . C25 . H251 . 119.6 no
C25 . C26 . C27 . 117.41(11) yes
C25 . C26 . C29 . 121.31(10) yes
C27 . C26 . C29 . 121.24(11) yes
C26 . C27 . C28 . 121.53(11) yes
C26 . C27 . H271 . 118.9 no
C28 . C27 . H271 . 119.6 no
C23 . C28 . C27 . 120.45(11) yes
C23 . C28 . H281 . 119.4 no
C27 . C28 . H281 . 120.2 no
C26 . C29 . C30 . 121.26(11) yes
C26 . C29 . C34 . 121.25(10) yes
C30 . C29 . C34 . 117.45(11) yes
C29 . C30 . C31 . 120.90(13) yes
C29 . C30 . H301 . 119.0 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.73(13) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.5 no
C31 . C32 . C33 . 119.26(12) yes
C31 . C32 . H321 . 120.0 no
C33 . C32 . H321 . 120.7 no
C32 . C33 . C34 . 120.35(13) yes
C32 . C33 . H331 . 119.3 no
C34 . C33 . H331 . 120.3 no
C29 . C34 . C33 . 121.32(12) yes
C29 . C34 . H341 . 118.6 no
C33 . C34 . H341 . 120.0 no
C5 . C35 . C36 . 176.04(13) yes
C35 . C36 . C37 . 178.39(13) yes
C36 . C37 . C38 . 120.44(10) yes
C36 . C37 . C42 . 121.07(10) yes
C38 . C37 . C42 . 118.48(10) yes
C37 . C38 . C39 . 120.46(10) yes
C37 . C38 . H381 . 119.4 no
C39 . C38 . H381 . 120.2 no
C38 . C39 . C40 . 121.44(10) yes
C38 . C39 . H391 . 119.4 no
C40 . C39 . H391 . 119.1 no
C39 . C40 . C41 . 117.49(10) yes
C39 . C40 . C43 . 121.64(10) yes
C41 . C40 . C43 . 120.84(10) yes
C40 . C41 . C42 . 121.37(10) yes
C40 . C41 . H411 . 119.5 no
C42 . C41 . H411 . 119.1 no
C37 . C42 . C41 . 120.76(10) yes
C37 . C42 . H421 . 119.8 no
C41 . C42 . H421 . 119.4 no
C40 . C43 . C44 . 120.80(11) yes
C40 . C43 . C48 . 121.28(11) yes
C44 . C43 . C48 . 117.88(11) yes
C43 . C44 . C45 . 120.80(12) yes
C43 . C44 . H441 . 119.2 no
C45 . C44 . H441 . 119.9 no
C44 . C45 . C46 . 120.66(13) yes
C44 . C45 . H451 . 119.6 no
C46 . C45 . H451 . 119.8 no
C45 . C46 . C47 . 119.30(12) yes
C45 . C46 . H461 . 120.2 no
C47 . C46 . H461 . 120.5 no
C46 . C47 . C48 . 120.54(13) yes
C46 . C47 . H471 . 120.8 no
C48 . C47 . H471 . 118.7 no
C43 . C48 . C47 . 120.81(13) yes
C43 . C48 . H481 . 118.8 no
C47 . C48 . H481 . 120.3 no
_database_code_depnum_ccdc_archive 'CCDC 1000630'
