

data_global

data_nr2017

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
4,4'-(buta-1,3-diyne-1,4-diyl)bis(N,N-diphenylaniline)
_chemical_name_common            ?
_chemical_formula_moiety         'C40 H28 N2'
_chemical_formula_sum            'C40 H28 N2'
_chemical_compound_source        Synthetic
_chemical_properties_physical    photo-sensitive
_exptl_crystal_recrystallization_method 'Recrystallisation in 1-azidohexane'
_chemical_melting_point          519

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      120(2)
_chemical_formula_weight         536.64

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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.05690(10)
_cell_length_b                   9.2642(2)
_cell_length_c                   18.9932(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.551(2)
_cell_angle_gamma                90.00
_cell_volume                     1417.60(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    3729
_cell_measurement_theta_min      4.6526
_cell_measurement_theta_max      73.5912
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.8124
_exptl_absorpt_correction_T_max  0.9721
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;

_exptl_special_details           
;
?
;
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   microsource
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_device_type  'Agilent Technologies SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3147
_diffrn_reflns_number            8178
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.66
_diffrn_reflns_theta_max         73.75
_reflns_number_total             2780
_reflns_number_gt                2405
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2011)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2011)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'

_refine_special_details          
;

All H atoms were easily located in a difference Fourier map and are freely
refined.

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.3191P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2780
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0941
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.18654(12) 0.74950(11) 0.15155(5) 0.0251(2) Uani 1 1 d . . .
C1 C 0.33720(13) 0.79711(12) 0.12290(6) 0.0226(3) Uani 1 1 d . . .
C2 C 0.38469(15) 0.75422(14) 0.05542(7) 0.0269(3) Uani 1 1 d . . .
H2 H 0.3101(19) 0.6906(17) 0.0279(8) 0.035(4) Uiso 1 1 d . . .
C3 C 0.53217(15) 0.80075(14) 0.02667(7) 0.0282(3) Uani 1 1 d . . .
H3 H 0.5635(19) 0.7696(17) -0.0218(8) 0.035(4) Uiso 1 1 d . . .
C4 C 0.63819(14) 0.89278(13) 0.06444(7) 0.0249(3) Uani 1 1 d . . .
C5 C 0.59189(15) 0.93446(14) 0.13221(7) 0.0274(3) Uani 1 1 d . . .
H5 H 0.664(2) 0.9965(17) 0.1594(8) 0.036(4) Uiso 1 1 d . . .
C6 C 0.44453(15) 0.88744(14) 0.16126(7) 0.0260(3) Uani 1 1 d . . .
H6 H 0.4142(19) 0.9154(17) 0.2085(9) 0.035(4) Uiso 1 1 d . . .
C7 C 0.79136(14) 0.94088(13) 0.03499(7) 0.0259(3) Uani 1 1 d . . .
C8 C 0.92437(14) 0.97874(13) 0.01246(6) 0.0250(3) Uani 1 1 d . . .
C9 C 0.08907(14) 0.84033(13) 0.19488(6) 0.0234(3) Uani 1 1 d . . .
C10 C 0.08278(15) 0.98880(14) 0.18400(7) 0.0255(3) Uani 1 1 d . . .
H10 H 0.1481(19) 1.0319(16) 0.1458(8) 0.030(4) Uiso 1 1 d . . .
C11 C -0.01609(15) 1.07526(14) 0.22605(7) 0.0283(3) Uani 1 1 d . . .
H11 H -0.0197(18) 1.1800(17) 0.2180(8) 0.033(4) Uiso 1 1 d . . .
C12 C -0.11202(15) 1.01484(15) 0.27859(7) 0.0306(3) Uani 1 1 d . . .
H12 H -0.182(2) 1.0775(17) 0.3077(8) 0.036(4) Uiso 1 1 d . . .
C13 C -0.10771(15) 0.86659(15) 0.28911(7) 0.0314(3) Uani 1 1 d . . .
H13 H -0.173(2) 0.8207(18) 0.3265(9) 0.042(4) Uiso 1 1 d . . .
C14 C -0.00635(15) 0.77962(14) 0.24823(7) 0.0285(3) Uani 1 1 d . . .
H14 H -0.0014(19) 0.6770(18) 0.2566(8) 0.037(4) Uiso 1 1 d . . .
C15 C 0.11686(14) 0.61554(13) 0.12829(6) 0.0231(3) Uani 1 1 d . . .
C16 C -0.04441(14) 0.61153(14) 0.10136(6) 0.0258(3) Uani 1 1 d . . .
H16 H -0.1098(18) 0.7033(17) 0.0984(8) 0.032(4) Uiso 1 1 d . . .
C17 C -0.11171(16) 0.48136(15) 0.07881(7) 0.0297(3) Uani 1 1 d . . .
H17 H -0.227(2) 0.4795(17) 0.0592(9) 0.041(4) Uiso 1 1 d . . .
C18 C -0.01991(17) 0.35583(15) 0.08231(7) 0.0324(3) Uani 1 1 d . . .
H18 H -0.067(2) 0.2596(19) 0.0661(9) 0.046(4) Uiso 1 1 d . . .
C19 C 0.14151(17) 0.36057(14) 0.10892(7) 0.0327(3) Uani 1 1 d . . .
H19 H 0.209(2) 0.2751(19) 0.1115(8) 0.044(4) Uiso 1 1 d . . .
C20 C 0.20991(15) 0.48954(14) 0.13227(7) 0.0284(3) Uani 1 1 d . . .
H20 H 0.321(2) 0.4931(16) 0.1509(8) 0.033(4) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.4060(15) . ?
N1 C9 1.4193(15) . ?
N1 C15 1.4303(15) . ?
C1 C2 1.3987(17) . ?
C1 C6 1.4024(16) . ?
C2 H2 0.988(15) . ?
C2 C3 1.3814(17) . ?
C3 H3 1.000(15) . ?
C3 C4 1.3997(17) . ?
C4 C5 1.3981(18) . ?
C4 C7 1.4309(16) . ?
C5 H5 0.966(16) . ?
C5 C6 1.3843(17) . ?
C6 H6 0.967(16) . ?
C7 C8 1.2098(18) . ?
C8 C8 1.369(2) 3_775 ?
C9 C10 1.3918(18) . ?
C9 C14 1.3961(17) . ?
C10 H10 0.985(16) . ?
C10 C11 1.3878(17) . ?
C11 H11 0.983(16) . ?
C11 C12 1.3861(19) . ?
C12 H12 0.981(16) . ?
C12 C13 1.388(2) . ?
C13 H13 0.986(17) . ?
C13 C14 1.3897(18) . ?
C14 H14 0.965(17) . ?
C15 C16 1.3923(16) . ?
C15 C20 1.3890(17) . ?
C16 H16 1.001(15) . ?
C16 C17 1.3882(17) . ?
C17 H17 0.999(17) . ?
C17 C18 1.379(2) . ?
C18 H18 1.015(18) . ?
C18 C19 1.391(2) . ?
C19 H19 0.963(17) . ?
C19 C20 1.3868(18) . ?
C20 H20 0.963(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C9 121.53(10) . . ?
C1 N1 C15 119.37(10) . . ?
C9 N1 C15 118.41(9) . . ?
N1 C1 C2 120.68(10) . . ?
N1 C1 C6 121.10(11) . . ?
C2 C1 C6 118.22(11) . . ?
C1 C2 H2 119.0(9) . . ?
C1 C2 C3 121.16(11) . . ?
H2 C2 C3 119.9(9) . . ?
C2 C3 H3 120.0(9) . . ?
C2 C3 C4 120.69(12) . . ?
H3 C3 C4 119.3(9) . . ?
C3 C4 C5 118.24(11) . . ?
C3 C4 C7 120.91(12) . . ?
C5 C4 C7 120.84(11) . . ?
C4 C5 H5 119.4(9) . . ?
C4 C5 C6 121.16(11) . . ?
H5 C5 C6 119.4(9) . . ?
C1 C6 C5 120.51(11) . . ?
C1 C6 H6 118.8(9) . . ?
C5 C6 H6 120.7(9) . . ?
C4 C7 C8 177.22(13) . . ?
C7 C8 C8 179.46(18) . 3_775 ?
N1 C9 C10 121.30(11) . . ?
N1 C9 C14 119.58(11) . . ?
C10 C9 C14 119.10(11) . . ?
C9 C10 H10 119.4(9) . . ?
C9 C10 C11 120.35(12) . . ?
H10 C10 C11 120.3(9) . . ?
C10 C11 H11 119.8(9) . . ?
C10 C11 C12 120.55(12) . . ?
H11 C11 C12 119.7(9) . . ?
C11 C12 H12 119.5(9) . . ?
C11 C12 C13 119.33(12) . . ?
H12 C12 C13 121.2(9) . . ?
C12 C13 H13 121.1(10) . . ?
C12 C13 C14 120.47(12) . . ?
H13 C13 C14 118.4(10) . . ?
C9 C14 C13 120.18(12) . . ?
C9 C14 H14 119.6(10) . . ?
C13 C14 H14 120.2(10) . . ?
N1 C15 C16 119.92(11) . . ?
N1 C15 C20 120.16(10) . . ?
C16 C15 C20 119.93(11) . . ?
C15 C16 H16 119.1(8) . . ?
C15 C16 C17 119.79(12) . . ?
H16 C16 C17 121.1(8) . . ?
C16 C17 H17 119.3(9) . . ?
C16 C17 C18 120.65(12) . . ?
H17 C17 C18 120.0(9) . . ?
C17 C18 H18 121.8(10) . . ?
C17 C18 C19 119.32(12) . . ?
H18 C18 C19 118.9(10) . . ?
C18 C19 H19 121.4(10) . . ?
C18 C19 C20 120.70(12) . . ?
H19 C19 C20 117.9(10) . . ?
C15 C20 C19 119.61(12) . . ?
C15 C20 H20 119.5(9) . . ?
C19 C20 H20 120.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 C1 C2 -143.68(12) . . . . ?
C9 N1 C1 C6 36.95(17) . . . . ?
C15 N1 C1 C2 26.67(17) . . . . ?
C15 N1 C1 C6 -152.70(11) . . . . ?
N1 C1 C2 C3 179.77(11) . . . . ?
C6 C1 C2 C3 -0.84(19) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C2 C3 C4 C5 0.89(19) . . . . ?
C2 C3 C4 C7 179.78(12) . . . . ?
C3 C4 C5 C6 -0.59(19) . . . . ?
C7 C4 C5 C6 -179.48(11) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
N1 C1 C6 C5 -179.48(11) . . . . ?
C2 C1 C6 C5 1.13(19) . . . . ?
C3 C4 C7 C8 -119(3) . . . . ?
C5 C4 C7 C8 59(3) . . . . ?
C4 C7 C8 C8 -13(24) . . . 3_775 ?
C1 N1 C9 C10 33.29(17) . . . . ?
C1 N1 C9 C14 -148.59(12) . . . . ?
C15 N1 C9 C10 -137.14(12) . . . . ?
C15 N1 C9 C14 40.98(16) . . . . ?
N1 C9 C10 C11 178.63(10) . . . . ?
C14 C9 C10 C11 0.50(18) . . . . ?
C9 C10 C11 C12 -1.11(18) . . . . ?
C10 C11 C12 C13 0.34(19) . . . . ?
C11 C12 C13 C14 1.03(19) . . . . ?
C12 C13 C14 C9 -1.6(2) . . . . ?
N1 C9 C14 C13 -177.30(11) . . . . ?
C10 C9 C14 C13 0.86(18) . . . . ?
C1 N1 C15 C16 -124.48(12) . . . . ?
C1 N1 C15 C20 55.27(16) . . . . ?
C9 N1 C15 C16 46.17(16) . . . . ?
C9 N1 C15 C20 -134.09(12) . . . . ?
N1 C15 C16 C17 179.99(11) . . . . ?
C20 C15 C16 C17 0.24(18) . . . . ?
C15 C16 C17 C18 -0.50(19) . . . . ?
C16 C17 C18 C19 0.2(2) . . . . ?
C17 C18 C19 C20 0.5(2) . . . . ?
C18 C19 C20 C15 -0.7(2) . . . . ?
N1 C15 C20 C19 -179.38(11) . . . . ?
C16 C15 C20 C19 0.37(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        73.75
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.034







data_global

data_NR3001

_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                   18.74123(11)
_cell_length_b                   9.94915(7)
_cell_length_c                   18.52083(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3453.38(4)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_int_tables_number      29

# 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 unk
_symmetry_space_group_name_Hall  'P 2c -2ac'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z+1/2
-x+1/2,y,z+1/2
x+1/2,-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'
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'
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_name_systematic        
4,4'-(buta-1,3-diyne-1,4-diyl)bis(N,N-bis(4-methoxyphenyl)aniline)
_chemical_formula_moiety         'C44 H36 N2 O4'

# Given Formula = C44 H36 N2 O4
# Dc = 1.26 Fooo = 1384.00 Mu = 6.42 M = 656.78
# Found Formula = C44 H36 N2 O4
# Dc = 1.26 FOOO = 1384.00 Mu = 6.42 M = 656.78

_chemical_formula_sum            'C44 H36 N2 O4'
_chemical_compound_source        Synthetic
_chemical_formula_weight         656.78


_cell_measurement_reflns_used    28155
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    120
_exptl_crystal_recrystallization_method 'Slow evaporation in dichloromethane'
_chemical_melting_point          459

_exptl_crystal_description       block
_exptl_crystal_colour            yellow

_diffrn_ambient_temperature      120
_exptl_crystal_size_min          0.127
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_max          0.303

_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000):
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.642

# Sheldrick geometric approximatio 0.86 0.92
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
Gaussian Integration (Busing and Levy, 1957)
;
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.92
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source_type              SuperNova
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection       'Xcalibur, (Oxford Diffraction, 2002)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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_reflns_number            42111
_reflns_number_total             3730
_diffrn_reflns_av_R_equivalents  0.025
# Number of reflections without Friedels Law is 0
# Number of reflections with Friedels Law is 3730
# Theoretical number of reflections is about 7257


_diffrn_reflns_theta_min         4.444
_diffrn_reflns_theta_max         76.498
_diffrn_measured_fraction_theta_max 0.994

_diffrn_reflns_theta_full        74.969
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              0
_reflns_limit_h_max              23
_reflns_limit_k_min              0
_reflns_limit_k_max              12
_reflns_limit_l_min              0
_reflns_limit_l_max              23

_oxford_diffrn_Wilson_B_factor   2.02
_oxford_diffrn_Wilson_scale      0.04

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

_refine_diff_density_min         -0.16
_refine_diff_density_max         0.18


# 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>0.0\s(I)
_refine_ls_number_reflns         3714
_refine_ls_number_restraints     1
_refine_ls_number_parameters     451
_oxford_refine_ls_R_factor_ref   0.0273
_refine_ls_wR_factor_ref         0.0592
_refine_ls_goodness_of_fit_ref   1.0124
_refine_ls_shift/su_max          0.0003994
_refine_ls_shift/su_mean         0.0000484


# The values computed with all filters except I/sigma
_oxford_reflns_number_all        3714
_refine_ls_R_factor_all          0.0273
_refine_ls_wR_factor_all         0.0592

# The values computed with a 2 sigma cutoff - a la SHELX
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3667
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_gt          0.0589


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    constr #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:
874. 0.139E+04 763. 235.
;

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

# Replace last . with number of unfound hydrogen atoms attached 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
O1 O 0.37809(7) -0.14752(13) 0.01870(7) 0.0287 1.0000 Uani . . . . . .
C2 C 0.40524(9) -0.10124(17) 0.08321(9) 0.0216 1.0000 Uani . . . . . .
C3 C 0.44748(9) -0.17737(16) 0.12924(10) 0.0236 1.0000 Uani . . . . . .
C4 C 0.47290(9) -0.11942(17) 0.19289(10) 0.0232 1.0000 Uani . . . . . .
C5 C 0.45588(9) 0.01164(17) 0.21059(10) 0.0215 1.0000 Uani . . . . . .
N6 N 0.48199(7) 0.06820(13) 0.27661(8) 0.0236 1.0000 Uani . . . . . .
C7 C 0.45609(9) 0.01147(16) 0.34225(9) 0.0213 1.0000 Uani . . . . . .
C8 C 0.38347(9) -0.01222(17) 0.35128(10) 0.0238 1.0000 Uani . . . . . .
C9 C 0.35768(9) -0.07114(17) 0.41430(10) 0.0254 1.0000 Uani . . . . . .
C10 C 0.40458(10) -0.10724(17) 0.46854(10) 0.0248 1.0000 Uani . . . . . .
O11 O 0.38476(8) -0.16730(14) 0.53203(8) 0.0335 1.0000 Uani . . . . . .
C12 C 0.31087(11) -0.1991(2) 0.53958(12) 0.0406 1.0000 Uani . . . . . .
C13 C 0.47752(10) -0.08312(18) 0.46025(10) 0.0291 1.0000 Uani . . . . . .
C14 C 0.50268(9) -0.02442(17) 0.39744(11) 0.0272 1.0000 Uani . . . . . .
C15 C 0.51484(8) 0.19446(15) 0.27537(10) 0.0199 1.0000 Uani . . . . . .
C16 C 0.55467(8) 0.23473(16) 0.21481(10) 0.0205 1.0000 Uani . . . . . .
C17 C 0.58538(8) 0.36082(16) 0.21226(10) 0.0208 1.0000 Uani . . . . . .
C18 C 0.57846(7) 0.45119(14) 0.26996(10) 0.0192 1.0000 Uani . . . . . .
C19 C 0.60757(8) 0.58321(16) 0.26714(10) 0.0208 1.0000 Uani . . . . . .
C20 C 0.63076(8) 0.69670(16) 0.26727(10) 0.0208 1.0000 Uani . . . . . .
C21 C 0.65666(8) 0.82549(15) 0.26954(10) 0.0214 1.0000 Uani . . . . . .
C22 C 0.67895(8) 0.93888(15) 0.27259(10) 0.0212 1.0000 Uani . . . . . .
C23 C 0.70820(8) 1.07143(14) 0.27306(10) 0.0196 1.0000 Uani . . . . . .
C24 C 0.69783(8) 1.16052(16) 0.33093(9) 0.0210 1.0000 Uani . . . . . .
C25 C 0.72855(8) 1.28704(15) 0.33043(9) 0.0206 1.0000 Uani . . . . . .
C26 C 0.77098(8) 1.32904(15) 0.27221(10) 0.0193 1.0000 Uani . . . . . .
N27 N 0.80269(7) 1.45652(13) 0.27281(8) 0.0223 1.0000 Uani . . . . . .
C28 C 0.82857(9) 1.51144(16) 0.20614(10) 0.0206 1.0000 Uani . . . . . .
C29 C 0.90179(9) 1.52122(16) 0.19312(9) 0.0221 1.0000 Uani . . . . . .
C30 C 0.92612(9) 1.56725(16) 0.12688(10) 0.0241 1.0000 Uani . . . . . .
C31 C 0.87777(10) 1.60485(17) 0.07361(10) 0.0231 1.0000 Uani . . . . . .
O32 O 0.90818(7) 1.64733(15) 0.01024(7) 0.0320 1.0000 Uani . . . . . .
C33 C 0.86122(12) 1.6846(2) -0.04686(11) 0.0393 1.0000 Uani . . . . . .
C34 C 0.80519(10) 1.59651(16) 0.08627(10) 0.0253 1.0000 Uani . . . . . .
C35 C 0.78089(9) 1.55061(17) 0.15319(10) 0.0249 1.0000 Uani . . . . . .
C36 C 0.82806(8) 1.51092(16) 0.33955(9) 0.0204 1.0000 Uani . . . . . .
C37 C 0.81217(9) 1.64244(17) 0.35875(10) 0.0236 1.0000 Uani . . . . . .
C38 C 0.83474(9) 1.69439(17) 0.42526(10) 0.0254 1.0000 Uani . . . . . .
C39 C 0.87267(10) 1.61333(19) 0.47260(10) 0.0266 1.0000 Uani . . . . . .
O40 O 0.89431(8) 1.65213(15) 0.54025(8) 0.0362 1.0000 Uani . . . . . .
C41 C 0.87625(11) 1.7845(2) 0.56339(12) 0.0373 1.0000 Uani . . . . . .
C42 C 0.89074(10) 1.48290(18) 0.45264(11) 0.0296 1.0000 Uani . . . . . .
C43 C 0.86881(10) 1.43252(17) 0.38648(11) 0.0266 1.0000 Uani . . . . . .
C44 C 0.78053(8) 1.24115(16) 0.21421(9) 0.0212 1.0000 Uani . . . . . .
C45 C 0.74967(9) 1.11473(15) 0.21476(10) 0.0213 1.0000 Uani . . . . . .
C46 C 0.54039(8) 0.40914(15) 0.33124(10) 0.0204 1.0000 Uani . . . . . .
C47 C 0.50905(8) 0.28315(15) 0.33390(9) 0.0214 1.0000 Uani . . . . . .
C48 C 0.41210(9) 0.08637(16) 0.16488(10) 0.0240 1.0000 Uani . . . . . .
C49 C 0.38733(9) 0.03039(16) 0.10117(10) 0.0243 1.0000 Uani . . . . . .
C50 C 0.39374(12) -0.28423(19) 0.00138(11) 0.0361 1.0000 Uani . . . . . .
H31 H 0.4592 -0.2678 0.1175 0.0285 1.0000 Uiso R . . . . .
H41 H 0.5022 -0.1713 0.2247 0.0282 1.0000 Uiso R . . . . .
H81 H 0.3517 0.0108 0.3145 0.0302 1.0000 Uiso R . . . . .
H91 H 0.3082 -0.0858 0.4197 0.0313 1.0000 Uiso R . . . . .
H121 H 0.3064 -0.2432 0.5872 0.0603 1.0000 Uiso R . . . . .
H122 H 0.2823 -0.1168 0.5382 0.0602 1.0000 Uiso R . . . . .
H123 H 0.2972 -0.2629 0.5002 0.0610 1.0000 Uiso R . . . . .
H131 H 0.5102 -0.1089 0.4979 0.0363 1.0000 Uiso R . . . . .
H141 H 0.5528 -0.0086 0.3915 0.0329 1.0000 Uiso R . . . . .
H161 H 0.5596 0.1731 0.1761 0.0257 1.0000 Uiso R . . . . .
H171 H 0.6122 0.3885 0.1695 0.0260 1.0000 Uiso R . . . . .
H241 H 0.6682 1.1337 0.3699 0.0256 1.0000 Uiso R . . . . .
H251 H 0.7209 1.3458 0.3691 0.0247 1.0000 Uiso R . . . . .
H291 H 0.9359 1.4959 0.2299 0.0278 1.0000 Uiso R . . . . .
H301 H 0.9760 1.5735 0.1181 0.0295 1.0000 Uiso R . . . . .
H331 H 0.8924 1.7114 -0.0876 0.0585 1.0000 Uiso R . . . . .
H332 H 0.8299 1.7611 -0.0333 0.0588 1.0000 Uiso R . . . . .
H333 H 0.8314 1.6069 -0.0610 0.0575 1.0000 Uiso R . . . . .
H341 H 0.7725 1.6228 0.0493 0.0299 1.0000 Uiso R . . . . .
H351 H 0.7307 1.5432 0.1628 0.0301 1.0000 Uiso R . . . . .
H371 H 0.7849 1.6961 0.3273 0.0283 1.0000 Uiso R . . . . .
H381 H 0.8223 1.7848 0.4375 0.0302 1.0000 Uiso R . . . . .
H411 H 0.8920 1.7967 0.6138 0.0555 1.0000 Uiso R . . . . .
H412 H 0.9002 1.8535 0.5329 0.0537 1.0000 Uiso R . . . . .
H413 H 0.8236 1.8018 0.5606 0.0554 1.0000 Uiso R . . . . .
H421 H 0.9180 1.4290 0.4842 0.0352 1.0000 Uiso R . . . . .
H431 H 0.8821 1.3432 0.3720 0.0313 1.0000 Uiso R . . . . .
H441 H 0.8088 1.2681 0.1736 0.0258 1.0000 Uiso R . . . . .
H451 H 0.7579 1.0550 0.1755 0.0271 1.0000 Uiso R . . . . .
H461 H 0.5356 0.4675 0.3710 0.0256 1.0000 Uiso R . . . . .
H471 H 0.4819 0.2569 0.3744 0.0265 1.0000 Uiso R . . . . .
H481 H 0.3986 0.1756 0.1780 0.0292 1.0000 Uiso R . . . . .
H491 H 0.3571 0.0816 0.0702 0.0287 1.0000 Uiso R . . . . .
H501 H 0.3713 -0.3014 -0.0463 0.0548 1.0000 Uiso R . . . . .
H502 H 0.4458 -0.2998 -0.0015 0.0539 1.0000 Uiso R . . . . .
H503 H 0.3717 -0.3468 0.0382 0.0538 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          4.83(4)
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
O1 . C2 . 1.378(2) yes
O1 . C50 . 1.428(2) yes
C2 . C3 . 1.388(2) yes
C2 . C49 . 1.392(2) yes
C3 . C4 . 1.396(2) yes
C3 . H31 . 0.951 no
C4 . C5 . 1.382(2) yes
C4 . H41 . 0.957 no
C5 . N6 . 1.432(2) yes
C5 . C48 . 1.394(2) yes
N6 . C7 . 1.425(2) yes
N6 . C15 . 1.3991(18) yes
C7 . C8 . 1.391(2) yes
C7 . C14 . 1.391(2) yes
C8 . C9 . 1.393(2) yes
C8 . H81 . 0.933 no
C9 . C10 . 1.382(3) yes
C9 . H91 . 0.944 no
C10 . O11 . 1.370(2) yes
C10 . C13 . 1.396(3) yes
O11 . C12 . 1.427(2) yes
C12 . H121 . 0.988 no
C12 . H122 . 0.979 no
C12 . H123 . 1.000 no
C13 . C14 . 1.384(3) yes
C13 . H131 . 0.962 no
C14 . H141 . 0.958 no
C15 . C16 . 1.406(2) yes
C15 . C47 . 1.402(2) yes
C16 . C17 . 1.381(2) yes
C16 . H161 . 0.948 no
C17 . C18 . 1.403(2) yes
C17 . H171 . 0.977 no
C18 . C19 . 1.423(2) yes
C18 . C46 . 1.404(2) yes
C19 . C20 . 1.210(2) yes
C20 . C21 . 1.371(2) yes
C21 . C22 . 1.204(2) yes
C22 . C23 . 1.4281(19) yes
C23 . C24 . 1.404(2) yes
C23 . C45 . 1.398(2) yes
C24 . C25 . 1.384(2) yes
C24 . H241 . 0.948 no
C25 . C26 . 1.403(2) yes
C25 . H251 . 0.935 no
C26 . N27 . 1.4007(18) yes
C26 . C44 . 1.397(2) yes
N27 . C28 . 1.435(2) yes
N27 . C36 . 1.431(2) yes
C28 . C29 . 1.396(2) yes
C28 . C35 . 1.383(2) yes
C29 . C30 . 1.387(2) yes
C29 . H291 . 0.968 no
C30 . C31 . 1.391(2) yes
C30 . H301 . 0.951 no
C31 . O32 . 1.372(2) yes
C31 . C34 . 1.383(2) yes
O32 . C33 . 1.425(2) yes
C33 . H331 . 0.990 no
C33 . H332 . 0.994 no
C33 . H333 . 0.990 no
C34 . C35 . 1.397(2) yes
C34 . H341 . 0.954 no
C35 . H351 . 0.960 no
C36 . C37 . 1.388(2) yes
C36 . C43 . 1.395(2) yes
C37 . C38 . 1.401(2) yes
C37 . H371 . 0.941 no
C38 . C39 . 1.387(3) yes
C38 . H381 . 0.957 no
C39 . O40 . 1.372(2) yes
C39 . C42 . 1.391(3) yes
O40 . C41 . 1.426(2) yes
C41 . H411 . 0.986 no
C41 . H412 . 0.995 no
C41 . H413 . 1.002 no
C42 . C43 . 1.386(3) yes
C42 . H421 . 0.944 no
C43 . H431 . 0.961 no
C44 . C45 . 1.384(2) yes
C44 . H441 . 0.958 no
C45 . H451 . 0.952 no
C46 . C47 . 1.385(2) yes
C46 . H461 . 0.941 no
C47 . H471 . 0.943 no
C48 . C49 . 1.385(2) yes
C48 . H481 . 0.955 no
C49 . H491 . 0.954 no
C50 . H501 . 0.992 no
C50 . H502 . 0.989 no
C50 . H503 . 1.011 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 . O1 . C50 . 115.93(14) yes
O1 . C2 . C3 . 124.11(15) yes
O1 . C2 . C49 . 115.62(15) yes
C3 . C2 . C49 . 120.26(16) yes
C2 . C3 . C4 . 119.20(15) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 120.3 no
C3 . C4 . C5 . 120.74(16) yes
C3 . C4 . H41 . 119.6 no
C5 . C4 . H41 . 119.7 no
C4 . C5 . N6 . 119.63(15) yes
C4 . C5 . C48 . 119.68(16) yes
N6 . C5 . C48 . 120.67(15) yes
C5 . N6 . C7 . 117.14(11) yes
C5 . N6 . C15 . 119.28(14) yes
C7 . N6 . C15 . 121.29(14) yes
N6 . C7 . C8 . 120.18(15) yes
N6 . C7 . C14 . 120.97(15) yes
C8 . C7 . C14 . 118.83(16) yes
C7 . C8 . C9 . 120.76(16) yes
C7 . C8 . H81 . 119.6 no
C9 . C8 . H81 . 119.6 no
C8 . C9 . C10 . 119.86(16) yes
C8 . C9 . H91 . 119.6 no
C10 . C9 . H91 . 120.5 no
C9 . C10 . O11 . 124.37(16) yes
C9 . C10 . C13 . 119.86(16) yes
O11 . C10 . C13 . 115.77(16) yes
C10 . O11 . C12 . 116.35(15) yes
O11 . C12 . H121 . 105.5 no
O11 . C12 . H122 . 110.0 no
H121 . C12 . H122 . 110.4 no
O11 . C12 . H123 . 108.5 no
H121 . C12 . H123 . 110.3 no
H122 . C12 . H123 . 111.8 no
C10 . C13 . C14 . 119.89(17) yes
C10 . C13 . H131 . 119.8 no
C14 . C13 . H131 . 120.3 no
C7 . C14 . C13 . 120.80(16) yes
C7 . C14 . H141 . 119.3 no
C13 . C14 . H141 . 119.9 no
N6 . C15 . C16 . 120.18(15) yes
N6 . C15 . C47 . 121.22(15) yes
C16 . C15 . C47 . 118.60(13) yes
C15 . C16 . C17 . 120.50(15) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 121.4 no
C16 . C17 . C18 . 121.18(15) yes
C16 . C17 . H171 . 119.9 no
C18 . C17 . H171 . 118.9 no
C17 . C18 . C19 . 121.88(15) yes
C17 . C18 . C46 . 118.15(13) yes
C19 . C18 . C46 . 119.96(15) yes
C18 . C19 . C20 . 177.32(18) yes
C19 . C20 . C21 . 178.33(18) yes
C20 . C21 . C22 . 178.98(18) yes
C21 . C22 . C23 . 176.75(18) yes
C22 . C23 . C24 . 122.30(16) yes
C22 . C23 . C45 . 119.54(15) yes
C24 . C23 . C45 . 118.15(13) yes
C23 . C24 . C25 . 120.75(15) yes
C23 . C24 . H241 . 118.9 no
C25 . C24 . H241 . 120.3 no
C24 . C25 . C26 . 120.77(15) yes
C24 . C25 . H251 . 120.0 no
C26 . C25 . H251 . 119.2 no
C25 . C26 . N27 . 120.26(15) yes
C25 . C26 . C44 . 118.50(13) yes
N27 . C26 . C44 . 121.24(15) yes
C26 . N27 . C28 . 118.78(14) yes
C26 . N27 . C36 . 119.37(14) yes
C28 . N27 . C36 . 119.15(11) yes
N27 . C28 . C29 . 120.48(15) yes
N27 . C28 . C35 . 119.95(15) yes
C29 . C28 . C35 . 119.53(16) yes
C28 . C29 . C30 . 119.93(15) yes
C28 . C29 . H291 . 120.7 no
C30 . C29 . H291 . 119.4 no
C29 . C30 . C31 . 120.14(15) yes
C29 . C30 . H301 . 119.8 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . O32 . 114.79(15) yes
C30 . C31 . C34 . 120.29(16) yes
O32 . C31 . C34 . 124.91(16) yes
C31 . O32 . C33 . 117.30(15) yes
O32 . C33 . H331 . 105.7 no
O32 . C33 . H332 . 112.2 no
H331 . C33 . H332 . 109.5 no
O32 . C33 . H333 . 110.1 no
H331 . C33 . H333 . 109.9 no
H332 . C33 . H333 . 109.3 no
C31 . C34 . C35 . 119.39(16) yes
C31 . C34 . H341 . 119.5 no
C35 . C34 . H341 . 121.1 no
C34 . C35 . C28 . 120.70(15) yes
C34 . C35 . H351 . 120.6 no
C28 . C35 . H351 . 118.7 no
N27 . C36 . C37 . 120.43(15) yes
N27 . C36 . C43 . 120.57(15) yes
C37 . C36 . C43 . 119.00(16) yes
C36 . C37 . C38 . 120.52(16) yes
C36 . C37 . H371 . 119.5 no
C38 . C37 . H371 . 119.9 no
C37 . C38 . C39 . 119.73(16) yes
C37 . C38 . H381 . 118.8 no
C39 . C38 . H381 . 121.4 no
C38 . C39 . O40 . 124.40(17) yes
C38 . C39 . C42 . 119.94(17) yes
O40 . C39 . C42 . 115.66(17) yes
C39 . O40 . C41 . 117.65(16) yes
O40 . C41 . H411 . 109.1 no
O40 . C41 . H412 . 111.0 no
H411 . C41 . H412 . 108.5 no
O40 . C41 . H413 . 112.1 no
H411 . C41 . H413 . 108.8 no
H412 . C41 . H413 . 107.2 no
C39 . C42 . C43 . 120.00(17) yes
C39 . C42 . H421 . 119.8 no
C43 . C42 . H421 . 120.2 no
C36 . C43 . C42 . 120.72(17) yes
C36 . C43 . H431 . 119.0 no
C42 . C43 . H431 . 120.3 no
C26 . C44 . C45 . 120.63(15) yes
C26 . C44 . H441 . 119.9 no
C45 . C44 . H441 . 119.4 no
C23 . C45 . C44 . 121.19(14) yes
C23 . C45 . H451 . 119.2 no
C44 . C45 . H451 . 119.6 no
C18 . C46 . C47 . 120.92(15) yes
C18 . C46 . H461 . 119.8 no
C47 . C46 . H461 . 119.3 no
C15 . C47 . C46 . 120.61(15) yes
C15 . C47 . H471 . 118.8 no
C46 . C47 . H471 . 120.5 no
C5 . C48 . C49 . 120.02(15) yes
C5 . C48 . H481 . 119.8 no
C49 . C48 . H481 . 120.1 no
C2 . C49 . C48 . 120.07(16) yes
C2 . C49 . H491 . 120.2 no
C48 . C49 . H491 . 119.8 no
O1 . C50 . H501 . 106.1 no
O1 . C50 . H502 . 111.3 no
H501 . C50 . H502 . 110.1 no
O1 . C50 . H503 . 110.6 no
H501 . C50 . H503 . 108.6 no
H502 . C50 . H503 . 110.0 no


_iucr_refine_instruction_details_constraints 
;
#
# Punched on 21/01/13 at 18:34:06
#
#LIST 12
BLOCK SCALE X'S, U'S
RIDE C ( 3,X'S) H ( 31,X'S)
RIDE C ( 4,X'S) H ( 41,X'S)
RIDE C ( 8,X'S) H ( 81,X'S)
RIDE C ( 9,X'S) H ( 91,X'S)
RIDE C ( 12,X'S) H ( 121,X'S) H ( 122,X'S) H ( 123,X'S)
RIDE C ( 13,X'S) H ( 131,X'S)
RIDE C ( 14,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 ( 24,X'S) H ( 241,X'S)
RIDE C ( 25,X'S) H ( 251,X'S)
RIDE C ( 29,X'S) H ( 291,X'S)
RIDE C ( 30,X'S) H ( 301,X'S)
RIDE C ( 33,X'S) H ( 331,X'S) H ( 332,X'S) H ( 333,X'S)
RIDE C ( 34,X'S) H ( 341,X'S)
RIDE C ( 35,X'S) H ( 351,X'S)
RIDE C ( 37,X'S) H ( 371,X'S)
RIDE C ( 38,X'S) H ( 381,X'S)
RIDE C ( 41,X'S) H ( 411,X'S) H ( 412,X'S) H ( 413,X'S)
RIDE C ( 42,X'S) H ( 421,X'S)
RIDE C ( 43,X'S) H ( 431,X'S)
RIDE C ( 44,X'S) H ( 441,X'S)
RIDE C ( 45,X'S) H ( 451,X'S)
RIDE C ( 46,X'S) H ( 461,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) H ( 502,X'S) H ( 503,X'S)
END
;


_iucr_refine_instruction_details_restraints 
;
#
# Punched on 21/01/13 at 18:34:06
#
#LIST 16
NO
REM HREST START (DO NOT REMOVE THIS LINE)
REM HREST END (DO NOT REMOVE THIS LINE)
END
;






