# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2018

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

data_7
_database_code_depnum_ccdc_archive 'CCDC 1812758'
_audit_update_record             
;
2017-12-20 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_date             2017-07-12
_audit_creation_method           CRYSTALS_ver_14.61_build_6156

_oxford_structure_analysis_title 004YX17
_chemical_name_systematic        .
_chemical_melting_point          'not measured'

_cell_length_a                   7.6914(3)
_cell_length_b                   8.8535(4)
_cell_length_c                   18.0798(9)
_cell_angle_alpha                91.235(4)
_cell_angle_beta                 97.803(3)
_cell_angle_gamma                92.431(3)
_cell_volume                     1218.20(10)

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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            2

# Given Formula = C31 H27 N3 O3 
# Dc =      1.33 Fooo =    516.00 Mu =      6.95 M =    489.57
# Found Formula = C31 H27 N3 O3 
# Dc =      1.33 FOOO =    516.00 Mu =      6.95 M =    489.57

_chemical_formula_sum            'C31 H27 N3 O3'
_chemical_formula_moiety         'C31 H27 N3 O3'
_chemical_compound_source        .
_chemical_formula_weight         489.57


_cell_measurement_reflns_used    5403
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_max          0.20

_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             516
_exptl_absorpt_coefficient_mu    0.695

# Sheldrick geometric approximatio 0.88 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_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      150
_diffrn_reflns_number            15903
_reflns_number_total             5028
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0537
# Number of reflections with Friedels Law is 5028 
# Theoretical number of reflections is about 10219 


_diffrn_reflns_theta_min         4.940
_diffrn_reflns_theta_max         76.338
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        73.284
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -9
_reflns_limit_h_max              9
_reflns_limit_k_min              -11
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   2.41
_oxford_diffrn_Wilson_scale      0.02

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

_refine_diff_density_min         -0.24
_refine_diff_density_max         0.29


# 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         5026
_refine_ls_number_restraints     0
_refine_ls_number_parameters     334
_oxford_refine_ls_R_factor_ref   0.0534
_refine_ls_wR_factor_ref         0.1166
_refine_ls_goodness_of_fit_ref   0.9898
_refine_ls_shift/su_max          0.0002377
_refine_ls_shift/su_mean         0.0000238


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5028
_refine_ls_R_factor_all          0.0535
_refine_ls_wR_factor_all         0.1168

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4010
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_gt          0.1051

# 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 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= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.06P)² + 0.35P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.27684(14) 0.40850(13) 0.24385(6) 0.0309 1.0000 Uani . . . . . .
C2 C 0.19955(19) 0.36376(17) 0.16858(8) 0.0252 1.0000 Uani . . . . . .
N3 N 0.18835(16) 0.20034(14) 0.16539(7) 0.0268 1.0000 Uani . . . . . .
C4 C 0.33821(19) 0.14651(16) 0.14155(8) 0.0244 1.0000 Uani . . . . . .
C5 C 0.43020(18) 0.26256(16) 0.10997(8) 0.0239 1.0000 Uani . . . . . .
C6 C 0.33176(19) 0.40684(16) 0.11256(8) 0.0257 1.0000 Uani . . . . . .
C7 C 0.2333(2) 0.43514(18) 0.03474(9) 0.0306 1.0000 Uani . . . . . .
C8 C 0.4499(2) 0.54575(18) 0.14056(11) 0.0374 1.0000 Uani . . . . . .
C9 C 0.57919(19) 0.23304(16) 0.07903(8) 0.0255 1.0000 Uani . . . . . .
C10 C 0.63960(19) 0.08466(17) 0.08061(8) 0.0265 1.0000 Uani . . . . . .
C11 C 0.79648(19) 0.05061(17) 0.04619(9) 0.0289 1.0000 Uani . . . . . .
O12 O 0.87149(15) 0.14995(13) 0.01175(7) 0.0358 1.0000 Uani . . . . . .
O13 O 0.85189(16) -0.08473(14) 0.05379(7) 0.0407 1.0000 Uani . . . . . .
C14 C 0.5476(2) -0.02921(17) 0.11324(8) 0.0288 1.0000 Uani . . . . . .
C15 C 0.3958(2) -0.00050(17) 0.14410(8) 0.0287 1.0000 Uani . . . . . .
C16 C 0.0890(2) 0.1174(2) 0.21520(10) 0.0376 1.0000 Uani . . . . . .
C17 C 0.01885(19) 0.42582(17) 0.15013(8) 0.0266 1.0000 Uani . . . . . .
N18 N -0.04547(16) 0.53062(14) 0.18597(7) 0.0262 1.0000 Uani . . . . . .
C19 C 0.05965(18) 0.59215(16) 0.25037(8) 0.0244 1.0000 Uani . . . . . .
C20 C 0.21601(19) 0.53155(17) 0.27772(8) 0.0252 1.0000 Uani . . . . . .
C21 C 0.31674(19) 0.58421(17) 0.34481(8) 0.0270 1.0000 Uani . . . . . .
C22 C 0.25777(19) 0.69921(17) 0.38565(8) 0.0249 1.0000 Uani . . . . . .
N23 N 0.35382(16) 0.75223(15) 0.45438(7) 0.0279 1.0000 Uani . . . . . .
C24 C 0.2947(2) 0.72032(17) 0.52298(8) 0.0270 1.0000 Uani . . . . . .
C25 C 0.4304(2) 0.75261(18) 0.58156(9) 0.0311 1.0000 Uani . . . . . .
C26 C 0.5907(2) 0.8077(2) 0.54899(10) 0.0383 1.0000 Uani . . . . . .
C27 C 0.5478(2) 0.7487(2) 0.46772(10) 0.0381 1.0000 Uani . . . . . .
C28 C 0.4018(2) 0.7299(2) 0.65441(9) 0.0374 1.0000 Uani . . . . . .
C29 C 0.2396(3) 0.6700(2) 0.66837(10) 0.0413 1.0000 Uani . . . . . .
C30 C 0.1064(2) 0.6370(2) 0.60973(10) 0.0384 1.0000 Uani . . . . . .
C31 C 0.1311(2) 0.66308(17) 0.53592(9) 0.0307 1.0000 Uani . . . . . .
C32 C 0.09731(18) 0.76894(16) 0.35899(8) 0.0244 1.0000 Uani . . . . . .
C33 C -0.00300(18) 0.71391(16) 0.29095(8) 0.0238 1.0000 Uani . . . . . .
C34 C -0.16314(19) 0.78138(17) 0.26516(9) 0.0280 1.0000 Uani . . . . . .
C35 C -0.2196(2) 0.89964(18) 0.30404(9) 0.0315 1.0000 Uani . . . . . .
C36 C -0.1187(2) 0.95593(17) 0.37091(9) 0.0307 1.0000 Uani . . . . . .
C37 C 0.0348(2) 0.89278(17) 0.39762(9) 0.0277 1.0000 Uani . . . . . .
H71 H 0.1725 0.5277 0.0361 0.0448 1.0000 Uiso R . . . . .
H73 H 0.3188 0.4436 0.0003 0.0450 1.0000 Uiso R . . . . .
H72 H 0.1523 0.3543 0.0185 0.0459 1.0000 Uiso R . . . . .
H81 H 0.3776 0.6305 0.1456 0.0545 1.0000 Uiso R . . . . .
H83 H 0.5181 0.5311 0.1876 0.0561 1.0000 Uiso R . . . . .
H82 H 0.5296 0.5693 0.1056 0.0545 1.0000 Uiso R . . . . .
H91 H 0.6390 0.3112 0.0565 0.0309 1.0000 Uiso R . . . . .
H141 H 0.5895 -0.1284 0.1138 0.0354 1.0000 Uiso R . . . . .
H151 H 0.3321 -0.0790 0.1673 0.0336 1.0000 Uiso R . . . . .
H161 H 0.0627 0.0149 0.1951 0.0559 1.0000 Uiso R . . . . .
H163 H 0.1583 0.1098 0.2628 0.0568 1.0000 Uiso R . . . . .
H162 H -0.0172 0.1683 0.2200 0.0569 1.0000 Uiso R . . . . .
H171 H -0.0512 0.3818 0.1060 0.0324 1.0000 Uiso R . . . . .
H211 H 0.4246 0.5384 0.3616 0.0323 1.0000 Uiso R . . . . .
H262 H 0.5970 0.9178 0.5533 0.0458 1.0000 Uiso R . . . . .
H261 H 0.6995 0.7702 0.5736 0.0460 1.0000 Uiso R . . . . .
H271 H 0.6019 0.8132 0.4324 0.0464 1.0000 Uiso R . . . . .
H272 H 0.5907 0.6437 0.4639 0.0452 1.0000 Uiso R . . . . .
H281 H 0.4918 0.7523 0.6941 0.0449 1.0000 Uiso R . . . . .
H291 H 0.2216 0.6520 0.7189 0.0501 1.0000 Uiso R . . . . .
H301 H -0.0060 0.5954 0.6186 0.0457 1.0000 Uiso R . . . . .
H311 H 0.0359 0.6411 0.4950 0.0370 1.0000 Uiso R . . . . .
H341 H -0.2306 0.7444 0.2206 0.0353 1.0000 Uiso R . . . . .
H351 H -0.3268 0.9414 0.2850 0.0380 1.0000 Uiso R . . . . .
H361 H -0.1572 1.0381 0.3964 0.0384 1.0000 Uiso R . . . . .
H371 H 0.0997 0.9305 0.4414 0.0325 1.0000 Uiso R . . . . .
H131 H 0.9467 -0.0919 0.0330 0.0639 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          7.14(18)
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 . 1.4489(16) yes
O1 . C20 . 1.3686(17) yes
C2 . N3 . 1.4452(19) yes
C2 . C6 . 1.571(2) yes
C2 . C17 . 1.5138(19) yes
N3 . C4 . 1.3835(18) yes
N3 . C16 . 1.450(2) yes
C4 . C5 . 1.398(2) yes
C4 . C15 . 1.392(2) yes
C5 . C6 . 1.5153(19) yes
C5 . C9 . 1.374(2) yes
C6 . C7 . 1.535(2) yes
C6 . C8 . 1.532(2) yes
C7 . H71 . 0.962 no
C7 . H73 . 0.966 no
C7 . H72 . 0.944 no
C8 . H81 . 0.963 no
C8 . H83 . 0.951 no
C8 . H82 . 0.959 no
C9 . C10 . 1.411(2) yes
C9 . H91 . 0.944 no
C10 . C11 . 1.470(2) yes
C10 . C14 . 1.394(2) yes
C11 . O12 . 1.254(2) yes
C11 . O13 . 1.2926(19) yes
O13 . H131 . 0.869 no
C14 . C15 . 1.391(2) yes
C14 . H141 . 0.948 no
C15 . H151 . 0.969 no
C16 . H161 . 0.973 no
C16 . H163 . 0.954 no
C16 . H162 . 0.963 no
C17 . N18 . 1.2749(19) yes
C17 . H171 . 0.966 no
N18 . C19 . 1.4092(18) yes
C19 . C20 . 1.372(2) yes
C19 . C33 . 1.4277(19) yes
C20 . C21 . 1.407(2) yes
C21 . C22 . 1.373(2) yes
C21 . H211 . 0.954 no
C22 . N23 . 1.4165(18) yes
C22 . C32 . 1.433(2) yes
N23 . C24 . 1.408(2) yes
N23 . C27 . 1.4802(19) yes
C24 . C25 . 1.398(2) yes
C24 . C31 . 1.388(2) yes
C25 . C26 . 1.505(2) yes
C25 . C28 . 1.382(2) yes
C26 . C27 . 1.537(2) yes
C26 . H262 . 0.975 no
C26 . H261 . 0.968 no
C27 . H271 . 0.988 no
C27 . H272 . 1.003 no
C28 . C29 . 1.391(3) yes
C28 . H281 . 0.938 no
C29 . C30 . 1.387(3) yes
C29 . H291 . 0.959 no
C30 . C31 . 1.396(2) yes
C30 . H301 . 0.960 no
C31 . H311 . 0.977 no
C32 . C33 . 1.425(2) yes
C32 . C37 . 1.423(2) yes
C33 . C34 . 1.418(2) yes
C34 . C35 . 1.367(2) yes
C34 . H341 . 0.941 no
C35 . C36 . 1.414(2) yes
C35 . H351 . 0.943 no
C36 . C37 . 1.361(2) yes
C36 . H361 . 0.932 no
C37 . H371 . 0.924 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 . C20 . 119.18(11) yes
O1 . C2 . N3 . 106.69(12) yes
O1 . C2 . C6 . 109.45(11) yes
N3 . C2 . C6 . 104.07(11) yes
O1 . C2 . C17 . 110.90(11) yes
N3 . C2 . C17 . 110.43(12) yes
C6 . C2 . C17 . 114.79(12) yes
C2 . N3 . C4 . 109.70(12) yes
C2 . N3 . C16 . 120.35(13) yes
C4 . N3 . C16 . 122.62(13) yes
N3 . C4 . C5 . 110.27(13) yes
N3 . C4 . C15 . 128.19(14) yes
C5 . C4 . C15 . 121.51(13) yes
C4 . C5 . C6 . 109.18(12) yes
C4 . C5 . C9 . 120.37(13) yes
C6 . C5 . C9 . 130.33(13) yes
C5 . C6 . C2 . 101.05(11) yes
C5 . C6 . C7 . 109.45(12) yes
C2 . C6 . C7 . 110.87(12) yes
C5 . C6 . C8 . 113.55(12) yes
C2 . C6 . C8 . 111.71(12) yes
C7 . C6 . C8 . 109.93(13) yes
C6 . C7 . H71 . 109.6 no
C6 . C7 . H73 . 108.0 no
H71 . C7 . H73 . 109.7 no
C6 . C7 . H72 . 111.0 no
H71 . C7 . H72 . 109.7 no
H73 . C7 . H72 . 108.8 no
C6 . C8 . H81 . 109.0 no
C6 . C8 . H83 . 112.7 no
H81 . C8 . H83 . 108.2 no
C6 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.1 no
H83 . C8 . H82 . 107.7 no
C5 . C9 . C10 . 119.13(14) yes
C5 . C9 . H91 . 120.0 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . C11 . 119.74(14) yes
C9 . C10 . C14 . 119.72(13) yes
C11 . C10 . C14 . 120.52(13) yes
C10 . C11 . O12 . 120.64(14) yes
C10 . C11 . O13 . 116.75(14) yes
O12 . C11 . O13 . 122.61(14) yes
C11 . O13 . H131 . 109.3 no
C10 . C14 . C15 . 121.49(14) yes
C10 . C14 . H141 . 118.9 no
C15 . C14 . H141 . 119.7 no
C4 . C15 . C14 . 117.78(14) yes
C4 . C15 . H151 . 120.4 no
C14 . C15 . H151 . 121.8 no
N3 . C16 . H161 . 108.9 no
N3 . C16 . H163 . 109.9 no
H161 . C16 . H163 . 107.2 no
N3 . C16 . H162 . 109.3 no
H161 . C16 . H162 . 111.0 no
H163 . C16 . H162 . 110.6 no
C2 . C17 . N18 . 126.44(13) yes
C2 . C17 . H171 . 115.2 no
N18 . C17 . H171 . 118.3 no
C17 . N18 . C19 . 117.00(12) yes
N18 . C19 . C20 . 121.47(13) yes
N18 . C19 . C33 . 119.35(13) yes
C20 . C19 . C33 . 119.05(13) yes
C19 . C20 . O1 . 121.58(13) yes
C19 . C20 . C21 . 122.40(13) yes
O1 . C20 . C21 . 115.86(12) yes
C20 . C21 . C22 . 119.72(13) yes
C20 . C21 . H211 . 119.3 no
C22 . C21 . H211 . 121.0 no
C21 . C22 . N23 . 121.12(13) yes
C21 . C22 . C32 . 120.30(13) yes
N23 . C22 . C32 . 118.58(13) yes
C22 . N23 . C24 . 121.35(12) yes
C22 . N23 . C27 . 121.03(12) yes
C24 . N23 . C27 . 106.37(12) yes
N23 . C24 . C25 . 109.73(14) yes
N23 . C24 . C31 . 128.73(14) yes
C25 . C24 . C31 . 121.54(15) yes
C24 . C25 . C26 . 108.43(14) yes
C24 . C25 . C28 . 119.82(16) yes
C26 . C25 . C28 . 131.74(15) yes
C25 . C26 . C27 . 101.60(13) yes
C25 . C26 . H262 . 107.4 no
C27 . C26 . H262 . 112.8 no
C25 . C26 . H261 . 113.9 no
C27 . C26 . H261 . 112.2 no
H262 . C26 . H261 . 108.7 no
C26 . C27 . N23 . 102.40(13) yes
C26 . C27 . H271 . 112.7 no
N23 . C27 . H271 . 111.1 no
C26 . C27 . H272 . 109.1 no
N23 . C27 . H272 . 112.7 no
H271 . C27 . H272 . 108.8 no
C25 . C28 . C29 . 119.43(16) yes
C25 . C28 . H281 . 120.3 no
C29 . C28 . H281 . 120.2 no
C28 . C29 . C30 . 120.21(16) yes
C28 . C29 . H291 . 119.0 no
C30 . C29 . H291 . 120.8 no
C29 . C30 . C31 . 121.23(17) yes
C29 . C30 . H301 . 121.1 no
C31 . C30 . H301 . 117.7 no
C30 . C31 . C24 . 117.73(16) yes
C30 . C31 . H311 . 120.7 no
C24 . C31 . H311 . 121.6 no
C22 . C32 . C33 . 119.13(13) yes
C22 . C32 . C37 . 122.37(13) yes
C33 . C32 . C37 . 118.50(13) yes
C19 . C33 . C32 . 119.38(13) yes
C19 . C33 . C34 . 121.50(13) yes
C32 . C33 . C34 . 119.12(13) yes
C33 . C34 . C35 . 120.71(14) yes
C33 . C34 . H341 . 119.4 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 120.20(14) yes
C34 . C35 . H351 . 118.1 no
C36 . C35 . H351 . 121.7 no
C35 . C36 . C37 . 120.60(14) yes
C35 . C36 . H361 . 119.5 no
C37 . C36 . H361 . 119.9 no
C32 . C37 . C36 . 120.85(14) yes
C32 . C37 . H371 . 119.3 no
C36 . C37 . H371 . 119.8 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C28 . H281 . O1 2_666 131 0.94 2.49 3.180(2) yes
O13 . H131 . O12 2_755 167 0.87 1.80 2.650(2) yes


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
