# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1499063'
_audit_update_record             
;
2016-08-14 deposited with the CCDC.
2016-10-06 downloaded from the CCDC.
;
_publcif_datablock.id            {27ae4695-e908-40fb-90ac-31615b82e668}

_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                   6.02160(10)
_cell_length_b                   18.9648(4)
_cell_length_c                   19.6590(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2245.03(6)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c 21 n '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x+1/2,y+1/2,-z+1/2
-x+1/2,y,z+1/2
-x,y+1/2,-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 0.0033 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'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C28 H27 N3 
# Dc =      1.20 Fooo =    864.00 Mu =      0.71 M =    405.54
# Found Formula = C28 H27 N3 
# Dc =      1.20 FOOO =    864.00 Mu =      0.71 M =    405.54

_chemical_formula_sum            'C28 H27 N3'
_chemical_formula_moiety         'C28 H27 N3'
_chemical_compound_source        ?
_chemical_formula_weight         405.54


_cell_measurement_reflns_used    987
_cell_measurement_theta_min      3
_cell_measurement_theta_max      30
_cell_measurement_temperature    298

_exptl_crystal_description       prismatic
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.210
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_max          0.300

_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.071

# Sheldrick geometric approximatio 0.98 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.99
# For a Kappa CCD, set Tmin to 1.0 and 
# Tmax to the ratio of max:min frame scales in scale_all.log 
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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       'COLLECT (Nonius, 2001).'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      298
_diffrn_reflns_number            4030
_reflns_number_total             4030
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4030 
# Theoretical number of reflections is about 8344 


_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         33.646
_diffrn_measured_fraction_theta_max 0.880

_diffrn_reflns_theta_full        27.589
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       28
_reflns_limit_h_min              0
_reflns_limit_h_max              9
_reflns_limit_k_min              0
_reflns_limit_k_max              28
_reflns_limit_l_min              0
_reflns_limit_l_max              28

_oxford_diffrn_Wilson_B_factor   1.77
_oxford_diffrn_Wilson_scale      2.16

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

_refine_diff_density_min         -0.17
_refine_diff_density_max         0.16


# 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>2.0\s(I)
_refine_ls_number_reflns         1254
_refine_ls_number_restraints     1
_refine_ls_number_parameters     282
_oxford_refine_ls_R_factor_ref   0.0376
_refine_ls_wR_factor_ref         0.0775
_refine_ls_goodness_of_fit_ref   1.0670
_refine_ls_shift/su_max          0.0001725
_refine_ls_shift/su_mean         0.0000364


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4030
_refine_ls_R_factor_all          0.1819
_refine_ls_wR_factor_all         0.1017

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1254
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_gt          0.0775

# The Flack parameter was determined before Friedel pairs were merged 
_refine_ls_abs_structure_Flack   -11(11)
_refine_ls_abs_structure_details 'Flack (1983), 0 Friedel-pairs'
# 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 ad


_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: 
 79.1 33.8 65.3 7.11 -7.81 
;

# 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
N1 N 0.1215(6) 0.6555(3) 0.28614(17) 0.0418 1.0000 Uani . . . . . .
N2 N 0.2744(6) 0.7043(2) 0.31316(16) 0.0413 1.0000 Uani . . . . . .
C3 C 0.3645(7) 0.6761(2) 0.36600(19) 0.0362 1.0000 Uani . . . . . .
C4 C 0.5212(6) 0.7126(2) 0.4109(2) 0.0370 1.0000 Uani . . . . . .
C5 C 0.6534(6) 0.7643(2) 0.3868(2) 0.0410 1.0000 Uani . . . . . .
C6 C 0.7978(6) 0.8133(2) 0.4238(2) 0.0378 1.0000 Uani . . . . . .
C7 C 0.7466(9) 0.8392(2) 0.4878(2) 0.0488 1.0000 Uani . . . . . .
C8 C 0.8835(9) 0.8871(3) 0.5206(3) 0.0613 1.0000 Uani . . . . . .
C9 C 1.0730(10) 0.9110(3) 0.4886(3) 0.0636 1.0000 Uani . . . . . .
C10 C 1.1253(9) 0.8877(3) 0.4247(3) 0.0626 1.0000 Uani . . . . . .
C11 C 0.9885(7) 0.8390(2) 0.3922(2) 0.0476 1.0000 Uani . . . . . .
C12 C 0.5022(7) 0.6860(2) 0.4841(2) 0.0398 1.0000 Uani . . . . . .
N13 N 0.4955(6) 0.6074(3) 0.48258(17) 0.0423 1.0000 Uani . . . . . .
C14 C 0.5338(9) 0.5784(2) 0.5512(2) 0.0596 1.0000 Uani . . . . . .
C15 C 0.2664(7) 0.5942(2) 0.4586(2) 0.0424 1.0000 Uani . . . . . .
C16 C 0.2791(7) 0.6036(2) 0.3816(2) 0.0394 1.0000 Uani . . . . . .
C17 C 0.0683(7) 0.6007(2) 0.3379(2) 0.0386 1.0000 Uani . . . . . .
C18 C 0.0222(8) 0.5290(2) 0.3073(2) 0.0448 1.0000 Uani . . . . . .
C19 C -0.1471(8) 0.4883(2) 0.3326(2) 0.0558 1.0000 Uani . . . . . .
C20 C -0.1903(11) 0.4222(3) 0.3058(3) 0.0795 1.0000 Uani . . . . . .
C21 C -0.0643(10) 0.3967(3) 0.2537(3) 0.0775 1.0000 Uani . . . . . .
C22 C 0.1040(12) 0.4359(3) 0.2280(3) 0.0841 1.0000 Uani . . . . . .
C23 C 0.1517(10) 0.5028(3) 0.2552(3) 0.0663 1.0000 Uani . . . . . .
C24 C 0.1197(7) 0.6483(3) 0.4946(2) 0.0513 1.0000 Uani . . . . . .
C25 C 0.2778(8) 0.7084(2) 0.5147(2) 0.0477 1.0000 Uani . . . . . .
C26 C -0.0382(7) 0.6837(2) 0.24125(18) 0.0387 1.0000 Uani . . . . . .
C27 C 0.0101(8) 0.7449(2) 0.2060(2) 0.0490 1.0000 Uani . . . . . .
C28 C -0.1459(9) 0.7730(3) 0.1617(2) 0.0581 1.0000 Uani . . . . . .
C29 C -0.3476(9) 0.7401(3) 0.1502(2) 0.0561 1.0000 Uani . . . . . .
C30 C -0.3902(8) 0.6781(3) 0.1850(2) 0.0509 1.0000 Uani . . . . . .
C31 C -0.2385(7) 0.6503(3) 0.2303(2) 0.0465 1.0000 Uani . . . . . .
H51 H 0.6560 0.7692 0.3379 0.0481 1.0000 Uiso R . . . . .
H71 H 0.6173 0.8215 0.5114 0.0554 1.0000 Uiso R . . . . .
H81 H 0.8366 0.9054 0.5652 0.0720 1.0000 Uiso R . . . . .
H91 H 1.1745 0.9419 0.5130 0.0778 1.0000 Uiso R . . . . .
H101 H 1.2566 0.9065 0.4000 0.0745 1.0000 Uiso R . . . . .
H111 H 1.0274 0.8205 0.3470 0.0579 1.0000 Uiso R . . . . .
H121 H 0.6245 0.7028 0.5113 0.0419 1.0000 Uiso R . . . . .
H141 H 0.5268 0.5284 0.5502 0.0779 1.0000 Uiso R . . . . .
H142 H 0.6756 0.5928 0.5675 0.0779 1.0000 Uiso R . . . . .
H143 H 0.4224 0.5956 0.5818 0.0779 1.0000 Uiso R . . . . .
H151 H 0.2225 0.5460 0.4696 0.0465 1.0000 Uiso R . . . . .
H161 H 0.3822 0.5696 0.3636 0.0439 1.0000 Uiso R . . . . .
H171 H -0.0608 0.6156 0.3650 0.0427 1.0000 Uiso R . . . . .
H191 H -0.2416 0.5086 0.3695 0.0657 1.0000 Uiso R . . . . .
H201 H -0.3111 0.3923 0.3251 0.0958 1.0000 Uiso R . . . . .
H211 H -0.0934 0.3500 0.2359 0.0944 1.0000 Uiso R . . . . .
H221 H 0.1942 0.4181 0.1898 0.0956 1.0000 Uiso R . . . . .
H231 H 0.2707 0.5334 0.2341 0.0708 1.0000 Uiso R . . . . .
H241 H 0.0489 0.6299 0.5342 0.0586 1.0000 Uiso R . . . . .
H242 H 0.0043 0.6655 0.4645 0.0586 1.0000 Uiso R . . . . .
H251 H 0.2842 0.7150 0.5622 0.0521 1.0000 Uiso R . . . . .
H252 H 0.2296 0.7527 0.4942 0.0521 1.0000 Uiso R . . . . .
H271 H 0.1499 0.7685 0.2131 0.0564 1.0000 Uiso R . . . . .
H281 H -0.1040 0.8156 0.1364 0.0648 1.0000 Uiso R . . . . .
H291 H -0.4557 0.7607 0.1193 0.0711 1.0000 Uiso R . . . . .
H301 H -0.5288 0.6529 0.1754 0.0579 1.0000 Uiso R . . . . .
H311 H -0.2725 0.6076 0.2554 0.0522 1.0000 Uiso R . . . . .

_refine_ls_extinction_coef       460(30)
_refine_ls_extinction_method     'Larson (1970), Equation 22'
_oxford_refine_ls_scale          1.010(7)
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
N1 . N2 . 1.409(5) yes
N1 . C17 . 1.489(6) yes
N1 . C26 . 1.410(5) yes
N2 . C3 . 1.289(5) yes
C3 . C4 . 1.466(5) yes
C3 . C16 . 1.499(6) yes
C4 . C5 . 1.348(5) yes
C4 . C12 . 1.530(6) yes
C5 . C6 . 1.465(5) yes
C5 . H51 . 0.967 no
C6 . C7 . 1.385(5) yes
C6 . C11 . 1.394(6) yes
C7 . C8 . 1.385(7) yes
C7 . H71 . 0.966 no
C8 . C9 . 1.380(7) yes
C8 . H81 . 0.983 no
C9 . C10 . 1.368(7) yes
C9 . H91 . 0.973 no
C10 . C11 . 1.394(6) yes
C10 . H101 . 0.994 no
C11 . H111 . 0.983 no
C12 . N13 . 1.491(6) yes
C12 . C25 . 1.539(6) yes
C12 . H121 . 0.965 no
N13 . C14 . 1.474(6) yes
N13 . C15 . 1.479(5) yes
C14 . H141 . 0.949 no
C14 . H142 . 0.952 no
C14 . H143 . 0.959 no
C15 . C16 . 1.527(6) yes
C15 . C24 . 1.527(6) yes
C15 . H151 . 0.976 no
C16 . C17 . 1.534(5) yes
C16 . H161 . 0.963 no
C17 . C18 . 1.513(6) yes
C17 . H171 . 0.984 no
C18 . C19 . 1.372(7) yes
C18 . C23 . 1.380(7) yes
C19 . C20 . 1.386(7) yes
C19 . H191 . 0.999 no
C20 . C21 . 1.363(8) yes
C20 . H201 . 0.996 no
C21 . C22 . 1.355(8) yes
C21 . H211 . 0.969 no
C22 . C23 . 1.407(7) yes
C22 . H221 . 0.985 no
C23 . H231 . 1.011 no
C24 . C25 . 1.536(6) yes
C24 . H241 . 0.955 no
C24 . H242 . 0.969 no
C25 . H251 . 0.943 no
C25 . H252 . 0.977 no
C26 . C27 . 1.382(6) yes
C26 . C31 . 1.380(6) yes
C27 . C28 . 1.387(6) yes
C27 . H271 . 0.964 no
C28 . C29 . 1.383(6) yes
C28 . H281 . 0.983 no
C29 . C30 . 1.385(7) yes
C29 . H291 . 0.973 no
C30 . C31 . 1.381(6) yes
C30 . H301 . 0.980 no
C31 . H311 . 0.969 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
N2 . N1 . C17 . 110.0(3) yes
N2 . N1 . C26 . 115.6(3) yes
C17 . N1 . C26 . 123.0(4) yes
N1 . N2 . C3 . 107.8(3) yes
N2 . C3 . C4 . 124.0(4) yes
N2 . C3 . C16 . 113.7(4) yes
C4 . C3 . C16 . 122.1(4) yes
C3 . C4 . C5 . 120.9(4) yes
C3 . C4 . C12 . 111.2(3) yes
C5 . C4 . C12 . 127.9(4) yes
C4 . C5 . C6 . 129.6(4) yes
C4 . C5 . H51 . 115.3 no
C6 . C5 . H51 . 115.1 no
C5 . C6 . C7 . 123.0(4) yes
C5 . C6 . C11 . 119.3(4) yes
C7 . C6 . C11 . 117.6(4) yes
C6 . C7 . C8 . 121.5(5) yes
C6 . C7 . H71 . 119.4 no
C8 . C7 . H71 . 119.0 no
C7 . C8 . C9 . 119.7(5) yes
C7 . C8 . H81 . 118.3 no
C9 . C8 . H81 . 121.9 no
C8 . C9 . C10 . 120.2(5) yes
C8 . C9 . H91 . 119.5 no
C10 . C9 . H91 . 120.1 no
C9 . C10 . C11 . 120.0(5) yes
C9 . C10 . H101 . 121.1 no
C11 . C10 . H101 . 118.9 no
C6 . C11 . C10 . 120.9(4) yes
C6 . C11 . H111 . 118.4 no
C10 . C11 . H111 . 120.7 no
C4 . C12 . N13 . 108.3(3) yes
C4 . C12 . C25 . 110.0(3) yes
N13 . C12 . C25 . 105.0(4) yes
C4 . C12 . H121 . 110.8 no
N13 . C12 . H121 . 111.2 no
C25 . C12 . H121 . 111.2 no
C12 . N13 . C14 . 110.5(4) yes
C12 . N13 . C15 . 101.6(4) yes
C14 . N13 . C15 . 112.0(4) yes
N13 . C14 . H141 . 110.3 no
N13 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.4 no
N13 . C14 . H143 . 109.8 no
H141 . C14 . H143 . 108.8 no
H142 . C14 . H143 . 108.5 no
N13 . C15 . C16 . 104.4(3) yes
N13 . C15 . C24 . 106.2(4) yes
C16 . C15 . C24 . 114.2(3) yes
N13 . C15 . H151 . 109.9 no
C16 . C15 . H151 . 110.0 no
C24 . C15 . H151 . 111.7 no
C15 . C16 . C3 . 109.1(3) yes
C15 . C16 . C17 . 120.7(4) yes
C3 . C16 . C17 . 101.7(3) yes
C15 . C16 . H161 . 108.5 no
C3 . C16 . H161 . 108.6 no
C17 . C16 . H161 . 107.7 no
C16 . C17 . N1 . 100.3(3) yes
C16 . C17 . C18 . 114.0(4) yes
N1 . C17 . C18 . 113.3(3) yes
C16 . C17 . H171 . 109.9 no
N1 . C17 . H171 . 109.9 no
C18 . C17 . H171 . 109.1 no
C17 . C18 . C19 . 119.8(4) yes
C17 . C18 . C23 . 121.0(4) yes
C19 . C18 . C23 . 119.1(4) yes
C18 . C19 . C20 . 120.7(5) yes
C18 . C19 . H191 . 118.0 no
C20 . C19 . H191 . 121.2 no
C19 . C20 . C21 . 120.1(5) yes
C19 . C20 . H201 . 120.5 no
C21 . C20 . H201 . 119.3 no
C20 . C21 . C22 . 120.2(5) yes
C20 . C21 . H211 . 119.7 no
C22 . C21 . H211 . 120.0 no
C21 . C22 . C23 . 120.3(6) yes
C21 . C22 . H221 . 120.6 no
C23 . C22 . H221 . 119.0 no
C22 . C23 . C18 . 119.5(5) yes
C22 . C23 . H231 . 120.4 no
C18 . C23 . H231 . 119.9 no
C15 . C24 . C25 . 105.0(3) yes
C15 . C24 . H241 . 113.0 no
C25 . C24 . H241 . 109.8 no
C15 . C24 . H242 . 111.1 no
C25 . C24 . H242 . 110.6 no
H241 . C24 . H242 . 107.5 no
C12 . C25 . C24 . 103.8(3) yes
C12 . C25 . H251 . 112.9 no
C24 . C25 . H251 . 112.3 no
C12 . C25 . H252 . 109.7 no
C24 . C25 . H252 . 110.4 no
H251 . C25 . H252 . 107.8 no
N1 . C26 . C27 . 119.2(4) yes
N1 . C26 . C31 . 121.3(4) yes
C27 . C26 . C31 . 119.4(4) yes
C26 . C27 . C28 . 119.7(4) yes
C26 . C27 . H271 . 120.1 no
C28 . C27 . H271 . 120.2 no
C27 . C28 . C29 . 121.6(4) yes
C27 . C28 . H281 . 117.4 no
C29 . C28 . H281 . 120.9 no
C28 . C29 . C30 . 117.7(4) yes
C28 . C29 . H291 . 120.6 no
C30 . C29 . H291 . 121.7 no
C29 . C30 . C31 . 121.3(5) yes
C29 . C30 . H301 . 118.5 no
C31 . C30 . H301 . 120.1 no
C30 . C31 . C26 . 120.2(4) yes
C30 . C31 . H311 . 120.5 no
C26 . C31 . H311 . 119.3 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C31 . H311 . C18 . 123.25(14) 0.969 2.532 3.169(7) yes



loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
