# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2015

####################################################################### 
# 
# 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
_audit_block_doi                 10.5517/cc13t4fh
_database_code_depnum_ccdc_archive 'CCDC 1037056'
_audit_update_record             
;
2014-12-13 deposited with the CCDC.
2015-08-04 downloaded from the CCDC.
;

_exptl_special_details           
; 
 ?
;
_refine_special_details          
; 
? 
;
_cell_length_a                   16.6007(10)
_cell_length_b                   11.3683(10)
_cell_length_c                   20.5655(10)
_cell_angle_alpha                90
_cell_angle_beta                 120
_cell_angle_gamma                90
_cell_volume                     3361.18(16)
_diffrn_reflns_number            7811
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      27.480
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_int_tables_number      14

# 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 .
_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'
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'
O 0.0106 0.0060 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_formula_moiety         'C37 H42 N4 O3'

# Given Formula = C37 H42 N4 O3 
# Dc =      1.17 Fooo =   1264.00 Mu =      0.75 M =    590.77
# Found Formula = C37 H42 N4 O3 
# Dc =      1.17 FOOO =   1264.00 Mu =      0.75 M =    590.77

_chemical_formula_sum            'C37 H42 N4 O3'
_chemical_compound_source        'Local laboratory  '
_chemical_formula_weight         590.77
_cell_measurement_temperature    298

_exptl_crystal_description       'Platlets '
_exptl_crystal_colour            'Colourless '

_diffrn_ambient_temperature      298
_exptl_crystal_size_min          0.2
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_max          0.4

_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.075

# Sheldrick geometric approximatio 1.00 1.00 
_exptl_absorpt_correction_type   none
# 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_probe          ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              
;Nonius KappaCCD 
diffractometer
;
_diffrn_measurement_method       ω/2θ

# 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    '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_%        ?
_reflns_number_total             7722
_diffrn_reflns_av_R_equivalents  0.000
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7435 
# Theoretical number of reflections is about 14861 



_diffrn_reflns_theta_min         2.834
_diffrn_reflns_theta_max         27.842
_diffrn_measured_fraction_theta_max 0.932

_diffrn_reflns_theta_full        25.058
_diffrn_measured_fraction_theta_full 0.985

_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       0
_reflns_limit_h_min              -21
_reflns_limit_h_max              18
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              26

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

_refine_diff_density_min         -0.20
_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 

_refine_ls_number_reflns         2015
_refine_ls_number_restraints     187
_refine_ls_number_parameters     259

_refine_ls_wR_factor_ref         0.0979
_refine_ls_goodness_of_fit_ref   0.9671
_refine_ls_shift/su_max          0.0122393
_refine_ls_shift/su_mean         0.0005882


# The values computed with all filters except I/sigma 

_refine_ls_R_factor_all          0.2446
_refine_ls_wR_factor_all         0.1288

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2015
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_gt          0.0979


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    refxyz #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: 
 324. 363. 322. 122. 14.8 
;

# 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 0.98252(19) 0.9416(2) 0.61361(15) 0.0624 1.0000 Uani . . . . . .
O2 O 0.89751(18) 0.4693(2) 0.56345(14) 0.0556 1.0000 Uani . . . . . .
O3 O 0.6541(2) 1.3127(3) 0.47181(18) 0.0819 1.0000 Uani D . . . . .
N1 N 0.7337(2) 1.0909(3) 0.53926(19) 0.0598 1.0000 Uani D . . . . .
N2 N 0.8218(2) 0.9121(3) 0.56084(19) 0.0579 1.0000 Uani D . . . . .
N3 N 0.9380(2) 0.7582(3) 0.48924(16) 0.0534 1.0000 Uani D . . . . .
N4 N 0.95210(18) 0.7512(3) 0.70351(15) 0.0431 1.0000 Uani D . . . . .
C1 C 0.6973(3) 1.1714(4) 0.5730(3) 0.0760 1.0000 Uani D . . . . .
C2 C 0.6203(3) 1.2471(4) 0.5106(3) 0.0812 1.0000 Uani D . . . . .
C3 C 0.6927(4) 1.2374(4) 0.4408(3) 0.0866 1.0000 Uani D . . . . .
C4 C 0.7701(3) 1.1594(4) 0.5010(3) 0.0733 1.0000 Uani D . . . . .
C5 C 0.8034(3) 1.0096(4) 0.5961(2) 0.0655 1.0000 Uani D . . . . .
C6 C 0.7523(3) 0.8263(3) 0.5144(2) 0.0561 1.0000 Uani D . . . . .
C7 C 0.6547(3) 0.8267(4) 0.4840(2) 0.0716 1.0000 Uani D . . . . .
C8 C 0.6016(3) 0.7347(4) 0.4359(2) 0.0844 1.0000 Uani D . . . . .
C9 C 0.6427(3) 0.6479(4) 0.4165(2) 0.0740 1.0000 Uani D . . . . .
C10 C 0.7408(3) 0.6485(4) 0.44734(19) 0.0575 1.0000 Uani D . . . . .
C11 C 0.7958(3) 0.7362(3) 0.49764(19) 0.0479 1.0000 Uani D . . . . .
C12 C 0.9034(3) 0.7582(3) 0.5414(2) 0.0474 1.0000 Uani . . . . . .
C13 C 0.9110(3) 0.8802(3) 0.5790(2) 0.0494 1.0000 Uani . . . . . .
C14 C 0.9076(3) 0.8569(4) 0.4357(2) 0.0784 1.0000 Uani D . . . . .
C15 C 1.0397(3) 0.7303(4) 0.5350(2) 0.0601 1.0000 Uani D . . . . .
C16 C 1.0416(3) 0.6248(3) 0.5808(2) 0.0491 1.0000 Uani D . . . . .
C17 C 0.9710(2) 0.6610(3) 0.60530(18) 0.0392 1.0000 Uani D . . . . .
C18 C 1.1384(3) 0.5791(4) 0.6452(2) 0.0526 1.0000 Uani D . . . . .
C19 C 1.1514(3) 0.4597(4) 0.6596(2) 0.0669 1.0000 Uani D . . . . .
C20 C 1.2367(3) 0.4135(4) 0.7189(3) 0.0803 1.0000 Uani D . . . . .
C21 C 1.4085(4) 0.4344(6) 0.8317(3) 0.1214 1.0000 Uani D . . . . .
C22 C 1.3152(3) 0.4853(5) 0.7664(3) 0.0798 1.0000 Uani D . . . . .
C23 C 1.3043(3) 0.6028(5) 0.7504(2) 0.0816 1.0000 Uani D . . . . .
C24 C 1.2179(3) 0.6508(4) 0.6917(2) 0.0684 1.0000 Uani D . . . . .
C25 C 0.9077(2) 0.5580(3) 0.60046(19) 0.0388 1.0000 Uani . . . . . .
C26 C 1.0220(2) 0.7091(3) 0.68729(19) 0.0420 1.0000 Uani D . . . . .
C27 C 0.9959(3) 0.8262(4) 0.7713(2) 0.0625 1.0000 Uani D . . . . .
C28 C 0.9035(3) 0.6520(3) 0.7126(2) 0.0477 1.0000 Uani D . . . . .
C29 C 0.8588(2) 0.5723(3) 0.64317(19) 0.0391 1.0000 Uani D . . . . .
C30 C 0.7765(3) 0.5157(3) 0.6169(2) 0.0470 1.0000 Uani D . . . . .
C31 C 0.7203(2) 0.5181(3) 0.6526(2) 0.0477 1.0000 Uani D . . . . .
C32 C 0.6238(3) 0.5469(3) 0.6088(2) 0.0668 1.0000 Uani D . . . . .
C33 C 0.5704(3) 0.5568(4) 0.6422(3) 0.0766 1.0000 Uani D . . . . .
C34 C 0.6121(3) 0.5373(3) 0.7201(3) 0.0707 1.0000 Uani D . . . . .
C35 C 0.5553(4) 0.5523(6) 0.7578(4) 0.1267 1.0000 Uani D . . . . .
C36 C 0.7067(3) 0.5024(4) 0.7629(2) 0.0753 1.0000 Uani D . . . . .
C37 C 0.7602(3) 0.4946(3) 0.7305(2) 0.0642 1.0000 Uani D . . . . .
H301 H 0.7542(11) 0.4715(11) 0.5726(9) 0.0538 1.0000 Uiso D . . . . .
H371 H 0.8243(13) 0.4724(9) 0.7600(10) 0.0779 1.0000 Uiso D . . . . .
H361 H 0.7329(13) 0.4843(9) 0.8145(10) 0.0867 1.0000 Uiso D . . . . .
H331 H 0.5073(13) 0.5758(9) 0.6126(11) 0.0890 1.0000 Uiso D . . . . .
H321 H 0.5959(13) 0.5598(9) 0.5569(10) 0.0820 1.0000 Uiso D . . . . .
H353 H 0.500(2) 0.595(4) 0.7241(17) 0.1940 1.0000 Uiso D . . . . .
H351 H 0.591(2) 0.596(4) 0.8044(18) 0.1939 1.0000 Uiso D . . . . .
H352 H 0.539(3) 0.4770(19) 0.768(3) 0.1941 1.0000 Uiso D . . . . .
H282 H 0.9469(14) 0.6077(17) 0.7585(11) 0.0546 1.0000 Uiso D . . . . .
H281 H 0.8525(13) 0.6847(18) 0.7178(12) 0.0547 1.0000 Uiso D . . . . .
H262 H 1.0625(14) 0.7745(17) 0.6925(11) 0.0480 1.0000 Uiso D . . . . .
H261 H 1.0608(14) 0.6479(17) 0.7241(11) 0.0478 1.0000 Uiso D . . . . .
H161 H 1.0118(14) 0.5594(17) 0.5453(11) 0.0566 1.0000 Uiso D . . . . .
H241 H 1.2137(13) 0.7319(17) 0.6839(9) 0.0851 1.0000 Uiso D . . . . .
H201 H 1.2421(13) 0.3320(17) 0.7274(9) 0.1013 1.0000 Uiso D . . . . .
H211 H 1.430(2) 0.374(3) 0.8119(15) 0.1749 1.0000 Uiso D . . . . .
H212 H 1.4538(19) 0.496(2) 0.853(2) 0.1749 1.0000 Uiso D . . . . .
H213 H 1.3974(19) 0.401(4) 0.8696(17) 0.1749 1.0000 Uiso D . . . . .
H151 H 1.0749(15) 0.7955(17) 0.5674(11) 0.0674 1.0000 Uiso D . . . . .
H152 H 1.0654(15) 0.709(2) 0.5034(12) 0.0682 1.0000 Uiso D . . . . .
H52 H 0.8618(13) 1.0508(19) 0.6276(13) 0.0782 1.0000 Uiso D . . . . .
H51 H 0.7781(16) 0.9786(19) 0.6265(13) 0.0779 1.0000 Uiso D . . . . .
H11 H 0.7478(14) 1.2211(19) 0.6101(12) 0.0910 1.0000 Uiso D . . . . .
H12 H 0.6712(16) 1.125(2) 0.5979(13) 0.0912 1.0000 Uiso D . . . . .
H21 H 0.5974(17) 1.3023(19) 0.5345(13) 0.0971 1.0000 Uiso D . . . . .
H22 H 0.5682(15) 1.196(2) 0.4745(12) 0.0966 1.0000 Uiso D . . . . .
H31 H 0.7190(16) 1.287(2) 0.4164(14) 0.1059 1.0000 Uiso D . . . . .
H32 H 0.6427(15) 1.188(2) 0.4019(13) 0.1060 1.0000 Uiso D . . . . .
H42 H 0.8232(15) 1.2069(19) 0.5376(12) 0.0869 1.0000 Uiso D . . . . .
H41 H 0.7914(17) 1.1040(19) 0.4770(12) 0.0870 1.0000 Uiso D . . . . .
H81 H 0.5366(13) 0.7336(16) 0.4166(8) 0.1002 1.0000 Uiso D . . . . .
H91 H 0.6057(13) 0.5887(14) 0.3824(8) 0.0859 1.0000 Uiso D . . . . .
H101 H 0.7679(13) 0.5897(14) 0.4334(8) 0.0671 1.0000 Uiso D . . . . .
H142 H 0.8408(13) 0.857(2) 0.4042(15) 0.1137 1.0000 Uiso D . . . . .
H143 H 0.928(2) 0.9288(18) 0.4639(13) 0.1140 1.0000 Uiso D . . . . .
H141 H 0.936(2) 0.848(2) 0.4057(15) 0.1141 1.0000 Uiso D . . . . .
H273 H 1.0248(18) 0.892(2) 0.7619(13) 0.0868 1.0000 Uiso D . . . . .
H272 H 1.0409(17) 0.784(2) 0.8148(11) 0.0868 1.0000 Uiso D . . . . .
H271 H 0.9486(14) 0.855(2) 0.7807(14) 0.0869 1.0000 Uiso D . . . . .
H71 H 0.6260(13) 0.8876(15) 0.4950(8) 0.0869 1.0000 Uiso D . . . . .
H232 H 1.3548(13) 0.6536(17) 0.7787(9) 0.1010 1.0000 Uiso D . . . . .
H191 H 1.1025(12) 0.4082(17) 0.6295(9) 0.0838 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None

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 . C13 . 1.248(4) yes
O2 . C25 . 1.223(4) yes
O3 . C2 . 1.399(5) yes
O3 . C3 . 1.400(5) yes
N1 . C1 . 1.449(5) yes
N1 . C4 . 1.438(5) yes
N1 . C5 . 1.486(5) yes
N2 . C5 . 1.438(5) yes
N2 . C6 . 1.448(5) yes
N2 . C13 . 1.383(5) yes
N3 . C12 . 1.447(4) yes
N3 . C14 . 1.474(5) yes
N3 . C15 . 1.499(5) yes
N4 . C26 . 1.440(4) yes
N4 . C27 . 1.479(4) yes
N4 . C28 . 1.452(4) yes
C1 . C2 . 1.543(6) yes
C1 . H11 . 0.982(17) no
C1 . H12 . 0.975(17) no
C2 . H21 . 0.982(18) no
C2 . H22 . 0.995(18) no
C3 . C4 . 1.543(6) yes
C3 . H31 . 0.987(18) no
C3 . H32 . 0.992(18) no
C4 . H42 . 0.986(17) no
C4 . H41 . 0.969(17) no
C5 . H52 . 0.975(17) no
C5 . H51 . 0.977(17) no
C6 . C7 . 1.416(5) yes
C6 . C11 . 1.392(5) yes
C7 . C8 . 1.407(6) yes
C7 . H71 . 0.930(17) no
C8 . C9 . 1.369(6) yes
C8 . H81 . 0.944(17) no
C9 . C10 . 1.422(5) yes
C9 . H91 . 0.944(17) no
C10 . C11 . 1.398(5) yes
C10 . H101 . 0.928(17) no
C11 . C12 . 1.567(5) yes
C12 . C13 . 1.562(5) yes
C12 . C17 . 1.653(5) yes
C14 . H142 . 0.965(18) no
C14 . H143 . 0.962(18) no
C14 . H141 . 0.957(18) no
C15 . C16 . 1.515(5) yes
C15 . H151 . 0.973(17) no
C15 . H152 . 0.969(17) no
C16 . C17 . 1.545(5) yes
C16 . C18 . 1.574(5) yes
C16 . H161 . 0.984(17) no
C17 . C25 . 1.543(5) yes
C17 . C26 . 1.559(5) yes
C18 . C19 . 1.383(6) yes
C18 . C24 . 1.435(6) yes
C19 . C20 . 1.429(6) yes
C19 . H191 . 0.940(17) no
C20 . C22 . 1.430(7) yes
C20 . H201 . 0.939(18) no
C21 . C22 . 1.568(7) yes
C21 . H211 . 0.956(18) no
C21 . H212 . 0.961(18) no
C21 . H213 . 0.965(18) no
C22 . C23 . 1.366(6) yes
C23 . C24 . 1.442(6) yes
C23 . H232 . 0.942(18) no
C24 . H241 . 0.933(18) no
C25 . C29 . 1.472(4) yes
C26 . H262 . 0.971(16) no
C26 . H261 . 0.992(16) no
C27 . H273 . 0.958(17) no
C27 . H272 . 0.962(17) no
C27 . H271 . 0.954(17) no
C28 . C29 . 1.534(5) yes
C28 . H282 . 0.992(17) no
C28 . H281 . 0.978(16) no
C29 . C30 . 1.355(5) yes
C30 . C31 . 1.449(5) yes
C30 . H301 . 0.939(17) no
C31 . C32 . 1.429(5) yes
C31 . C37 . 1.419(5) yes
C32 . C33 . 1.370(5) yes
C32 . H321 . 0.939(17) no
C33 . C34 . 1.409(6) yes
C33 . H331 . 0.937(17) no
C34 . C35 . 1.501(6) yes
C34 . C36 . 1.420(6) yes
C35 . H353 . 0.966(18) no
C35 . H351 . 0.972(18) no
C35 . H352 . 0.950(18) no
C36 . C37 . 1.355(5) yes
C36 . H361 . 0.946(18) no
C37 . H371 . 0.958(17) 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 . O3 . C3 . 109.9(3) yes
C1 . N1 . C4 . 108.0(3) yes
C1 . N1 . C5 . 111.3(3) yes
C4 . N1 . C5 . 113.1(3) yes
C5 . N2 . C6 . 123.5(3) yes
C5 . N2 . C13 . 122.4(3) yes
C6 . N2 . C13 . 113.2(3) yes
C12 . N3 . C14 . 116.0(3) yes
C12 . N3 . C15 . 105.9(3) yes
C14 . N3 . C15 . 119.2(3) yes
C26 . N4 . C27 . 109.7(3) yes
C26 . N4 . C28 . 109.6(3) yes
C27 . N4 . C28 . 111.6(3) yes
N1 . C1 . C2 . 109.0(4) yes
N1 . C1 . H11 . 109.7(14) no
C2 . C1 . H11 . 110.9(14) no
N1 . C1 . H12 . 108.2(14) no
C2 . C1 . H12 . 109.6(14) no
H11 . C1 . H12 . 109.4(15) no
C1 . C2 . O3 . 111.6(4) yes
C1 . C2 . H21 . 107.9(14) no
O3 . C2 . H21 . 108.0(14) no
C1 . C2 . H22 . 110.3(14) no
O3 . C2 . H22 . 109.2(14) no
H21 . C2 . H22 . 109.7(15) no
O3 . C3 . C4 . 111.9(4) yes
O3 . C3 . H31 . 107.8(14) no
C4 . C3 . H31 . 109.3(14) no
O3 . C3 . H32 . 109.0(14) no
C4 . C3 . H32 . 110.1(14) no
H31 . C3 . H32 . 108.6(16) no
C3 . C4 . N1 . 109.9(4) yes
C3 . C4 . H42 . 111.4(13) no
N1 . C4 . H42 . 109.8(14) no
C3 . C4 . H41 . 109.5(14) no
N1 . C4 . H41 . 106.7(14) no
H42 . C4 . H41 . 109.4(15) no
N1 . C5 . N2 . 111.1(3) yes
N1 . C5 . H52 . 110.4(14) no
N2 . C5 . H52 . 108.3(14) no
N1 . C5 . H51 . 108.2(13) no
N2 . C5 . H51 . 108.3(14) no
H52 . C5 . H51 . 110.6(15) no
N2 . C6 . C7 . 130.4(4) yes
N2 . C6 . C11 . 108.6(3) yes
C7 . C6 . C11 . 121.0(4) yes
C6 . C7 . C8 . 118.9(4) yes
C6 . C7 . H71 . 120.6(12) no
C8 . C7 . H71 . 120.5(12) no
C7 . C8 . C9 . 120.9(4) yes
C7 . C8 . H81 . 119.2(12) no
C9 . C8 . H81 . 119.9(12) no
C8 . C9 . C10 . 119.6(4) yes
C8 . C9 . H91 . 119.7(12) no
C10 . C9 . H91 . 120.7(12) no
C9 . C10 . C11 . 120.8(4) yes
C9 . C10 . H101 . 118.9(12) no
C11 . C10 . H101 . 120.3(12) no
C10 . C11 . C6 . 118.7(4) yes
C10 . C11 . C12 . 132.4(3) yes
C6 . C11 . C12 . 108.9(3) yes
C11 . C12 . N3 . 109.6(3) yes
C11 . C12 . C13 . 102.3(3) yes
N3 . C12 . C13 . 113.8(3) yes
C11 . C12 . C17 . 118.4(3) yes
N3 . C12 . C17 . 103.1(3) yes
C13 . C12 . C17 . 110.2(3) yes
C12 . C13 . N2 . 106.8(3) yes
C12 . C13 . O1 . 126.7(3) yes
N2 . C13 . O1 . 126.3(3) yes
N3 . C14 . H142 . 110.4(15) no
N3 . C14 . H143 . 108.1(15) no
H142 . C14 . H143 . 110.7(16) no
N3 . C14 . H141 . 107.9(15) no
H142 . C14 . H141 . 110.2(16) no
H143 . C14 . H141 . 109.4(16) no
N3 . C15 . C16 . 103.0(3) yes
N3 . C15 . H151 . 111.8(13) no
C16 . C15 . H151 . 111.0(13) no
N3 . C15 . H152 . 111.6(13) no
C16 . C15 . H152 . 110.0(13) no
H151 . C15 . H152 . 109.3(15) no
C15 . C16 . C17 . 102.0(3) yes
C15 . C16 . C18 . 118.6(3) yes
C17 . C16 . C18 . 115.8(3) yes
C15 . C16 . H161 . 106.8(12) no
C17 . C16 . H161 . 105.2(13) no
C18 . C16 . H161 . 107.3(12) no
C16 . C17 . C12 . 104.0(3) yes
C16 . C17 . C25 . 112.3(3) yes
C12 . C17 . C25 . 106.6(3) yes
C16 . C17 . C26 . 110.8(3) yes
C12 . C17 . C26 . 114.3(3) yes
C25 . C17 . C26 . 108.6(3) yes
C16 . C18 . C19 . 119.2(4) yes
C16 . C18 . C24 . 125.9(4) yes
C19 . C18 . C24 . 114.9(4) yes
C18 . C19 . C20 . 121.7(4) yes
C18 . C19 . H191 . 118.7(12) no
C20 . C19 . H191 . 119.6(12) no
C19 . C20 . C22 . 123.3(4) yes
C19 . C20 . H201 . 118.9(12) no
C22 . C20 . H201 . 117.7(12) no
C22 . C21 . H211 . 108.8(16) no
C22 . C21 . H212 . 109.7(16) no
H211 . C21 . H212 . 110.1(17) no
C22 . C21 . H213 . 109.3(16) no
H211 . C21 . H213 . 109.2(17) no
H212 . C21 . H213 . 109.7(17) no
C21 . C22 . C20 . 123.2(5) yes
C21 . C22 . C23 . 121.5(5) yes
C20 . C22 . C23 . 115.3(4) yes
C22 . C23 . C24 . 121.8(5) yes
C22 . C23 . H232 . 118.8(12) no
C24 . C23 . H232 . 119.4(13) no
C23 . C24 . C18 . 122.8(4) yes
C23 . C24 . H241 . 118.4(12) no
C18 . C24 . H241 . 118.8(12) no
C17 . C25 . O2 . 122.9(3) yes
C17 . C25 . C29 . 116.0(3) yes
O2 . C25 . C29 . 121.1(3) yes
C17 . C26 . N4 . 107.6(3) yes
C17 . C26 . H262 . 111.1(12) no
N4 . C26 . H262 . 108.2(12) no
C17 . C26 . H261 . 112.0(12) no
N4 . C26 . H261 . 110.3(12) no
H262 . C26 . H261 . 107.7(14) no
N4 . C27 . H273 . 108.6(14) no
N4 . C27 . H272 . 111.9(14) no
H273 . C27 . H272 . 110.2(15) no
N4 . C27 . H271 . 108.7(14) no
H273 . C27 . H271 . 108.8(16) no
H272 . C27 . H271 . 108.5(15) no
N4 . C28 . C29 . 112.3(3) yes
N4 . C28 . H282 . 109.4(12) no
C29 . C28 . H282 . 111.6(12) no
N4 . C28 . H281 . 106.6(13) no
C29 . C28 . H281 . 106.5(12) no
H282 . C28 . H281 . 110.3(14) no
C28 . C29 . C25 . 117.8(3) yes
C28 . C29 . C30 . 125.0(3) yes
C25 . C29 . C30 . 117.1(3) yes
C29 . C30 . C31 . 124.5(3) yes
C29 . C30 . H301 . 118.1(11) no
C31 . C30 . H301 . 117.4(11) no
C30 . C31 . C32 . 119.2(3) yes
C30 . C31 . C37 . 120.9(3) yes
C32 . C31 . C37 . 120.0(3) yes
C31 . C32 . C33 . 120.3(4) yes
C31 . C32 . H321 . 120.9(12) no
C33 . C32 . H321 . 118.9(12) no
C32 . C33 . C34 . 118.9(4) yes
C32 . C33 . H331 . 119.1(12) no
C34 . C33 . H331 . 122.0(12) no
C33 . C34 . C35 . 119.4(4) yes
C33 . C34 . C36 . 120.8(4) yes
C35 . C34 . C36 . 119.8(4) yes
C34 . C35 . H353 . 108.1(16) no
C34 . C35 . H351 . 109.9(16) no
H353 . C35 . H351 . 110.1(17) no
C34 . C35 . H352 . 109.3(16) no
H353 . C35 . H352 . 109.6(17) no
H351 . C35 . H352 . 109.9(17) no
C34 . C36 . C37 . 120.4(4) yes
C34 . C36 . H361 . 120.2(12) no
C37 . C36 . H361 . 119.3(12) no
C31 . C37 . C36 . 119.4(4) yes
C31 . C37 . H371 . 120.5(12) no
C36 . C37 . H371 . 120.0(12) no



