# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_global
_database_code_depnum_ccdc_archive 'CCDC 1405837'
_audit_update_record             
;
2015-06-09 deposited with the CCDC.
2015-08-07 downloaded from the CCDC.
;
_audit_creation_date             2015-02-08
_audit_creation_method           CRYSTALS_ver_14.52

_oxford_structure_analysis_title 'sf204_123k_0m in P-1'
_chemical_name_systematic        ?
_chemical_melting_point          ?
#end of refcif 
_cell_length_a                   11.7635(14)
_cell_length_b                   11.8126(14)
_cell_length_c                   12.2155(14)
_cell_angle_alpha                72.343(4)
_cell_angle_beta                 86.285(4)
_cell_angle_gamma                83.168(4)
_cell_volume                     1605.25(18)

_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'


_cell_formula_units_Z            2

# Given Formula = C41 H39 N5 
# Dc =      1.24 Fooo =    640.00 Mu =      5.70 M =    601.79
# Found Formula = C41 H39 N5 
# Dc =      1.24 FOOO =    640.00 Mu =      5.70 M =    601.79

_chemical_formula_sum            'C41 H39 N5'
_chemical_formula_moiety         'C41 H39 N5'
_chemical_compound_source        ?
_chemical_formula_weight         601.79


_cell_measurement_reflns_used    9975
_cell_measurement_theta_min      4
_cell_measurement_theta_max      69
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.010
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_max          0.270

_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             640
_exptl_absorpt_coefficient_mu    0.570

# Sheldrick geometric approximatio 0.98 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    '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      123
_diffrn_reflns_number            18881
_reflns_number_total             5769
_diffrn_reflns_av_R_equivalents  0.027
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 5769 
# Theoretical number of reflections is about 11953 


_diffrn_reflns_theta_min         3.786
_diffrn_reflns_theta_max         69.041
_diffrn_measured_fraction_theta_max 0.965

_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -13
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              14

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.23
_refine_diff_density_max         0.21


# 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         5430
_refine_ls_number_restraints     0
_refine_ls_number_parameters     415
_oxford_refine_ls_R_factor_ref   0.0368
_refine_ls_wR_factor_ref         0.0411
_refine_ls_goodness_of_fit_ref   1.1112
_refine_ls_shift/su_max          0.0005547
_refine_ls_shift/su_mean         0.0000700


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        5741
_refine_ls_R_factor_all          0.0391
_refine_ls_wR_factor_all         0.0477

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5522
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_gt          0.0416

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


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    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: 
 0.156 0.140 0.390E-01 
;

# start Validation Reply Form
_vrf_PLAT962_I                   
;
PROBLEM: Number of Input Relections with Sigma(Fo\^2) =  0         27       
RESPONSE: Careful testing showed that none of the sigmas are zero
;
# end Validation Reply Form

# 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 1.01312(8) 0.62656(8) 0.71490(7) 0.0197 1.0000 Uani . . . . . .
N2 N 0.84006(8) 0.48650(8) 0.77161(7) 0.0201 1.0000 Uani . . . . . .
N3 N 0.92463(7) 0.68426(7) 0.30594(7) 0.0166 1.0000 Uani . . . . . .
N4 N 0.77364(7) 0.57809(8) 0.35951(7) 0.0185 1.0000 Uani . . . . . .
N5 N 0.69825(7) 0.72879(8) -0.18692(7) 0.0188 1.0000 Uani . . . . . .
C1 C 1.10087(9) 0.69163(9) 0.69168(9) 0.0215 1.0000 Uani . . . . . .
C2 C 1.14096(9) 0.74282(9) 0.57952(10) 0.0218 1.0000 Uani . . . . . .
C3 C 1.08484(9) 0.73081(9) 0.48915(9) 0.0203 1.0000 Uani . . . . . .
C4 C 0.98874(9) 0.66643(9) 0.51002(9) 0.0171 1.0000 Uani . . . . . .
C5 C 0.95741(9) 0.61271(9) 0.62707(9) 0.0175 1.0000 Uani . . . . . .
C6 C 0.86158(9) 0.53960(9) 0.65840(9) 0.0177 1.0000 Uani . . . . . .
C7 C 0.79499(9) 0.52632(9) 0.57214(9) 0.0180 1.0000 Uani . . . . . .
C8 C 0.70229(9) 0.45774(9) 0.60539(9) 0.0212 1.0000 Uani . . . . . .
C9 C 0.68055(10) 0.40586(10) 0.71996(9) 0.0231 1.0000 Uani . . . . . .
C10 C 0.75196(9) 0.42177(9) 0.80090(9) 0.0211 1.0000 Uani . . . . . .
C11 C 1.15385(10) 0.70882(11) 0.79355(10) 0.0298 1.0000 Uani . . . . . .
C12 C 0.73223(11) 0.36418(10) 0.92736(9) 0.0276 1.0000 Uani . . . . . .
C13 C 0.91890(9) 0.64836(9) 0.42532(8) 0.0170 1.0000 Uani . . . . . .
C14 C 0.82625(9) 0.58319(9) 0.45501(9) 0.0172 1.0000 Uani . . . . . .
C15 C 0.83486(9) 0.63878(9) 0.27220(9) 0.0173 1.0000 Uani . . . . . .
C16 C 0.80498(9) 0.66015(9) 0.15157(8) 0.0176 1.0000 Uani . . . . . .
C17 C 0.88201(9) 0.63407(9) 0.06829(9) 0.0191 1.0000 Uani . . . . . .
C18 C 0.84738(9) 0.65527(9) -0.04344(9) 0.0191 1.0000 Uani . . . . . .
C19 C 0.73545(9) 0.70440(9) -0.07288(8) 0.0178 1.0000 Uani . . . . . .
C20 C 0.65800(9) 0.72877(9) 0.01004(9) 0.0200 1.0000 Uani . . . . . .
C21 C 0.69248(9) 0.70559(9) 0.12163(9) 0.0191 1.0000 Uani . . . . . .
C22 C 0.74666(9) 0.80229(9) -0.28598(9) 0.0186 1.0000 Uani . . . . . .
C23 C 0.84038(9) 0.86714(9) -0.29756(9) 0.0205 1.0000 Uani . . . . . .
C24 C 0.86709(10) 0.93916(10) -0.40629(10) 0.0243 1.0000 Uani . . . . . .
C25 C 0.80312(10) 0.94591(10) -0.50130(9) 0.0267 1.0000 Uani . . . . . .
C26 C 0.71124(10) 0.88046(10) -0.48973(9) 0.0255 1.0000 Uani . . . . . .
C27 C 0.68154(9) 0.80792(9) -0.38087(9) 0.0208 1.0000 Uani . . . . . .
C28 C 0.59064(9) 0.73263(10) -0.33718(9) 0.0214 1.0000 Uani . . . . . .
C29 C 0.50293(10) 0.69782(10) -0.38826(10) 0.0265 1.0000 Uani . . . . . .
C30 C 0.43085(10) 0.61925(11) -0.32018(10) 0.0283 1.0000 Uani . . . . . .
C31 C 0.44361(10) 0.57618(10) -0.20127(10) 0.0268 1.0000 Uani . . . . . .
C32 C 0.52893(9) 0.60950(10) -0.14804(9) 0.0230 1.0000 Uani . . . . . .
C33 C 0.60263(9) 0.68704(9) -0.21758(9) 0.0197 1.0000 Uani . . . . . .
C34 C 0.99573(9) 0.77160(9) 0.23031(9) 0.0187 1.0000 Uani . . . . . .
C35 C 0.95881(9) 0.89890(9) 0.23562(9) 0.0214 1.0000 Uani . . . . . .
C36 C 0.83984(9) 0.95034(10) 0.18823(9) 0.0227 1.0000 Uani . . . . . .
C37 C 0.83493(9) 0.98426(10) 0.05793(9) 0.0238 1.0000 Uani . . . . . .
C38 C 0.71415(9) 1.02833(10) 0.01372(9) 0.0236 1.0000 Uani . . . . . .
C39 C 0.70731(10) 1.05757(10) -0.11599(10) 0.0256 1.0000 Uani . . . . . .
C40 C 0.58557(11) 1.08778(12) -0.15878(11) 0.0338 1.0000 Uani . . . . . .
C41 C 0.57833(13) 1.11316(13) -0.28825(12) 0.0417 1.0000 Uani . . . . . .
H21 H 1.2075 0.7866 0.5657 0.0282 1.0000 Uiso R . . . . .
H31 H 1.1117 0.7660 0.4122 0.0231 1.0000 Uiso R . . . . .
H81 H 0.6543 0.4483 0.5484 0.0252 1.0000 Uiso R . . . . .
H91 H 0.6160 0.3592 0.7464 0.0283 1.0000 Uiso R . . . . .
H111 H 1.1689 0.6330 0.8526 0.0480 1.0000 Uiso R . . . . .
H112 H 1.1013 0.7611 0.8267 0.0466 1.0000 Uiso R . . . . .
H113 H 1.2251 0.7469 0.7735 0.0444 1.0000 Uiso R . . . . .
H121 H 0.7381 0.4201 0.9702 0.0421 1.0000 Uiso R . . . . .
H122 H 0.6560 0.3353 0.9444 0.0414 1.0000 Uiso R . . . . .
H123 H 0.7890 0.2963 0.9553 0.0416 1.0000 Uiso R . . . . .
H171 H 0.9577 0.5991 0.0905 0.0231 1.0000 Uiso R . . . . .
H181 H 0.8985 0.6346 -0.0998 0.0230 1.0000 Uiso R . . . . .
H201 H 0.5804 0.7628 -0.0111 0.0237 1.0000 Uiso R . . . . .
H211 H 0.6387 0.7218 0.1799 0.0231 1.0000 Uiso R . . . . .
H231 H 0.8853 0.8624 -0.2326 0.0244 1.0000 Uiso R . . . . .
H241 H 0.9314 0.9844 -0.4157 0.0293 1.0000 Uiso R . . . . .
H251 H 0.8243 0.9980 -0.5747 0.0308 1.0000 Uiso R . . . . .
H261 H 0.6677 0.8855 -0.5557 0.0315 1.0000 Uiso R . . . . .
H291 H 0.4944 0.7283 -0.4700 0.0317 1.0000 Uiso R . . . . .
H301 H 0.3705 0.5926 -0.3560 0.0334 1.0000 Uiso R . . . . .
H311 H 0.3928 0.5213 -0.1557 0.0311 1.0000 Uiso R . . . . .
H321 H 0.5376 0.5801 -0.0666 0.0272 1.0000 Uiso R . . . . .
H341 H 1.0766 0.7470 0.2511 0.0212 1.0000 Uiso R . . . . .
H342 H 0.9883 0.7676 0.1522 0.0227 1.0000 Uiso R . . . . .
H351 H 1.0156 0.9511 0.1914 0.0256 1.0000 Uiso R . . . . .
H352 H 0.9594 0.8986 0.3163 0.0246 1.0000 Uiso R . . . . .
H361 H 0.8145 1.0232 0.2121 0.0264 1.0000 Uiso R . . . . .
H362 H 0.7847 0.8927 0.2234 0.0267 1.0000 Uiso R . . . . .
H371 H 0.8863 1.0474 0.0233 0.0290 1.0000 Uiso R . . . . .
H372 H 0.8634 0.9132 0.0318 0.0284 1.0000 Uiso R . . . . .
H381 H 0.6837 1.1001 0.0380 0.0272 1.0000 Uiso R . . . . .
H382 H 0.6642 0.9651 0.0495 0.0277 1.0000 Uiso R . . . . .
H391 H 0.7508 1.1268 -0.1558 0.0311 1.0000 Uiso R . . . . .
H392 H 0.7435 0.9882 -0.1403 0.0313 1.0000 Uiso R . . . . .
H401 H 0.5491 1.1588 -0.1357 0.0400 1.0000 Uiso R . . . . .
H402 H 0.5420 1.0218 -0.1200 0.0417 1.0000 Uiso R . . . . .
H411 H 0.4984 1.1344 -0.3103 0.0619 1.0000 Uiso R . . . . .
H412 H 0.6235 1.1816 -0.3302 0.0620 1.0000 Uiso R . . . . .
H413 H 0.6080 1.0415 -0.3106 0.0623 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.15154(19)
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 . C1 . 1.3250(14) yes
N1 . C5 . 1.3529(13) yes
N2 . C6 . 1.3551(14) yes
N2 . C10 . 1.3271(14) yes
N3 . C13 . 1.3892(13) yes
N3 . C15 . 1.3783(13) yes
N3 . C34 . 1.4644(13) yes
N4 . C14 . 1.3758(13) yes
N4 . C15 . 1.3152(14) yes
N5 . C19 . 1.4216(13) yes
N5 . C22 . 1.3905(13) yes
N5 . C33 . 1.3954(13) yes
C1 . C2 . 1.3952(16) yes
C1 . C11 . 1.5040(14) yes
C2 . C3 . 1.3734(15) yes
C2 . H21 . 0.967 no
C3 . C4 . 1.4038(15) yes
C3 . H31 . 0.955 no
C4 . C5 . 1.4212(15) yes
C4 . C13 . 1.4412(14) yes
C5 . C6 . 1.4623(15) yes
C6 . C7 . 1.4088(14) yes
C7 . C8 . 1.4012(15) yes
C7 . C14 . 1.4287(15) yes
C8 . C9 . 1.3676(15) yes
C8 . H81 . 0.964 no
C9 . C10 . 1.4058(15) yes
C9 . H91 . 0.972 no
C10 . C12 . 1.5022(15) yes
C11 . H111 . 0.970 no
C11 . H112 . 0.978 no
C11 . H113 . 0.980 no
C12 . H121 . 0.969 no
C12 . H122 . 0.985 no
C12 . H123 . 0.970 no
C13 . C14 . 1.3752(15) yes
C15 . C16 . 1.4761(14) yes
C16 . C17 . 1.3983(15) yes
C16 . C21 . 1.3956(15) yes
C17 . C18 . 1.3899(15) yes
C17 . H171 . 0.955 no
C18 . C19 . 1.3975(15) yes
C18 . H181 . 0.953 no
C19 . C20 . 1.3906(15) yes
C20 . C21 . 1.3844(15) yes
C20 . H201 . 0.970 no
C21 . H211 . 0.969 no
C22 . C23 . 1.3919(15) yes
C22 . C27 . 1.4110(14) yes
C23 . C24 . 1.3823(16) yes
C23 . H231 . 0.966 no
C24 . C25 . 1.4008(17) yes
C24 . H241 . 0.958 no
C25 . C26 . 1.3779(17) yes
C25 . H251 . 0.958 no
C26 . C27 . 1.3944(15) yes
C26 . H261 . 0.966 no
C27 . C28 . 1.4435(16) yes
C28 . C29 . 1.4011(15) yes
C28 . C33 . 1.4056(15) yes
C29 . C30 . 1.3783(17) yes
C29 . H291 . 0.961 no
C30 . C31 . 1.3975(17) yes
C30 . H301 . 0.985 no
C31 . C32 . 1.3852(16) yes
C31 . H311 . 0.958 no
C32 . C33 . 1.3906(15) yes
C32 . H321 . 0.957 no
C34 . C35 . 1.5343(14) yes
C34 . H341 . 0.987 no
C34 . H342 . 0.979 no
C35 . C36 . 1.5337(15) yes
C35 . H351 . 0.984 no
C35 . H352 . 0.985 no
C36 . C37 . 1.5222(15) yes
C36 . H361 . 0.997 no
C36 . H362 . 0.980 no
C37 . C38 . 1.5278(15) yes
C37 . H371 . 0.992 no
C37 . H372 . 1.000 no
C38 . C39 . 1.5213(15) yes
C38 . H381 . 1.001 no
C38 . H382 . 0.983 no
C39 . C40 . 1.5210(16) yes
C39 . H391 . 0.996 no
C39 . H392 . 0.995 no
C40 . C41 . 1.5238(18) yes
C40 . H401 . 1.005 no
C40 . H402 . 0.967 no
C41 . H411 . 0.977 no
C41 . H412 . 1.007 no
C41 . H413 . 0.985 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
C1 . N1 . C5 . 119.17(9) yes
C6 . N2 . C10 . 118.19(9) yes
C13 . N3 . C15 . 105.98(8) yes
C13 . N3 . C34 . 127.32(8) yes
C15 . N3 . C34 . 125.68(8) yes
C14 . N4 . C15 . 104.45(8) yes
C19 . N5 . C22 . 126.34(9) yes
C19 . N5 . C33 . 125.31(9) yes
C22 . N5 . C33 . 108.27(8) yes
N1 . C1 . C2 . 122.22(10) yes
N1 . C1 . C11 . 115.98(10) yes
C2 . C1 . C11 . 121.79(10) yes
C1 . C2 . C3 . 119.42(10) yes
C1 . C2 . H21 . 120.2 no
C3 . C2 . H21 . 120.4 no
C2 . C3 . C4 . 120.04(10) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 120.2 no
C3 . C4 . C5 . 116.58(9) yes
C3 . C4 . C13 . 126.89(10) yes
C5 . C4 . C13 . 116.52(9) yes
C4 . C5 . N1 . 122.45(10) yes
C4 . C5 . C6 . 121.05(9) yes
N1 . C5 . C6 . 116.51(9) yes
C5 . C6 . N2 . 117.80(9) yes
C5 . C6 . C7 . 120.07(9) yes
N2 . C6 . C7 . 122.13(10) yes
C6 . C7 . C8 . 118.52(10) yes
C6 . C7 . C14 . 118.02(10) yes
C8 . C7 . C14 . 123.46(9) yes
C7 . C8 . C9 . 118.79(10) yes
C7 . C8 . H81 . 120.4 no
C9 . C8 . H81 . 120.8 no
C8 . C9 . C10 . 119.36(10) yes
C8 . C9 . H91 . 121.2 no
C10 . C9 . H91 . 119.5 no
C9 . C10 . N2 . 122.99(10) yes
C9 . C10 . C12 . 120.90(10) yes
N2 . C10 . C12 . 116.10(10) yes
C1 . C11 . H111 . 110.7 no
C1 . C11 . H112 . 109.8 no
H111 . C11 . H112 . 107.8 no
C1 . C11 . H113 . 112.9 no
H111 . C11 . H113 . 109.0 no
H112 . C11 . H113 . 106.4 no
C10 . C12 . H121 . 110.9 no
C10 . C12 . H122 . 111.7 no
H121 . C12 . H122 . 107.9 no
C10 . C12 . H123 . 110.1 no
H121 . C12 . H123 . 108.2 no
H122 . C12 . H123 . 107.9 no
C4 . C13 . N3 . 132.56(9) yes
C4 . C13 . C14 . 122.31(9) yes
N3 . C13 . C14 . 105.12(8) yes
C7 . C14 . N4 . 126.42(9) yes
C7 . C14 . C13 . 121.96(9) yes
N4 . C14 . C13 . 111.58(9) yes
N3 . C15 . N4 . 112.86(9) yes
N3 . C15 . C16 . 124.51(9) yes
N4 . C15 . C16 . 122.55(9) yes
C15 . C16 . C17 . 123.50(9) yes
C15 . C16 . C21 . 117.28(9) yes
C17 . C16 . C21 . 119.20(9) yes
C16 . C17 . C18 . 120.32(10) yes
C16 . C17 . H171 . 118.6 no
C18 . C17 . H171 . 121.0 no
C17 . C18 . C19 . 119.74(10) yes
C17 . C18 . H181 . 120.8 no
C19 . C18 . H181 . 119.5 no
N5 . C19 . C18 . 120.94(9) yes
N5 . C19 . C20 . 118.90(9) yes
C18 . C19 . C20 . 120.16(9) yes
C19 . C20 . C21 . 119.81(10) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 120.5 no
C16 . C21 . C20 . 120.73(10) yes
C16 . C21 . H211 . 119.1 no
C20 . C21 . H211 . 120.1 no
N5 . C22 . C23 . 129.07(9) yes
N5 . C22 . C27 . 108.95(9) yes
C23 . C22 . C27 . 121.93(10) yes
C22 . C23 . C24 . 117.32(10) yes
C22 . C23 . H231 . 121.8 no
C24 . C23 . H231 . 120.9 no
C23 . C24 . C25 . 121.42(10) yes
C23 . C24 . H241 . 118.3 no
C25 . C24 . H241 . 120.2 no
C24 . C25 . C26 . 121.09(10) yes
C24 . C25 . H251 . 118.3 no
C26 . C25 . H251 . 120.6 no
C25 . C26 . C27 . 118.79(10) yes
C25 . C26 . H261 . 120.5 no
C27 . C26 . H261 . 120.7 no
C22 . C27 . C26 . 119.44(10) yes
C22 . C27 . C28 . 106.88(9) yes
C26 . C27 . C28 . 133.66(10) yes
C27 . C28 . C29 . 134.07(10) yes
C27 . C28 . C33 . 106.72(9) yes
C29 . C28 . C33 . 119.18(10) yes
C28 . C29 . C30 . 119.25(10) yes
C28 . C29 . H291 . 119.6 no
C30 . C29 . H291 . 121.1 no
C29 . C30 . C31 . 120.54(10) yes
C29 . C30 . H301 . 119.6 no
C31 . C30 . H301 . 119.9 no
C30 . C31 . C32 . 121.62(11) yes
C30 . C31 . H311 . 119.1 no
C32 . C31 . H311 . 119.3 no
C31 . C32 . C33 . 117.48(10) yes
C31 . C32 . H321 . 121.6 no
C33 . C32 . H321 . 120.9 no
C28 . C33 . N5 . 109.16(9) yes
C28 . C33 . C32 . 121.91(10) yes
N5 . C33 . C32 . 128.89(10) yes
N3 . C34 . C35 . 112.31(8) yes
N3 . C34 . H341 . 108.8 no
C35 . C34 . H341 . 110.9 no
N3 . C34 . H342 . 106.7 no
C35 . C34 . H342 . 110.2 no
H341 . C34 . H342 . 107.7 no
C34 . C35 . C36 . 114.10(9) yes
C34 . C35 . H351 . 108.3 no
C36 . C35 . H351 . 108.8 no
C34 . C35 . H352 . 108.4 no
C36 . C35 . H352 . 108.9 no
H351 . C35 . H352 . 108.2 no
C35 . C36 . C37 . 114.22(9) yes
C35 . C36 . H361 . 108.8 no
C37 . C36 . H361 . 108.1 no
C35 . C36 . H362 . 109.3 no
C37 . C36 . H362 . 109.6 no
H361 . C36 . H362 . 106.5 no
C36 . C37 . C38 . 113.05(9) yes
C36 . C37 . H371 . 108.9 no
C38 . C37 . H371 . 109.4 no
C36 . C37 . H372 . 109.5 no
C38 . C37 . H372 . 108.0 no
H371 . C37 . H372 . 107.9 no
C37 . C38 . C39 . 113.55(9) yes
C37 . C38 . H381 . 109.8 no
C39 . C38 . H381 . 109.7 no
C37 . C38 . H382 . 108.3 no
C39 . C38 . H382 . 107.8 no
H381 . C38 . H382 . 107.5 no
C38 . C39 . C40 . 113.65(10) yes
C38 . C39 . H391 . 110.5 no
C40 . C39 . H391 . 107.6 no
C38 . C39 . H392 . 109.3 no
C40 . C39 . H392 . 108.4 no
H391 . C39 . H392 . 107.2 no
C39 . C40 . C41 . 113.71(11) yes
C39 . C40 . H401 . 108.7 no
C41 . C40 . H401 . 109.7 no
C39 . C40 . H402 . 108.5 no
C41 . C40 . H402 . 109.1 no
H401 . C40 . H402 . 106.8 no
C40 . C41 . H411 . 109.5 no
C40 . C41 . H412 . 110.3 no
H411 . C41 . H412 . 108.8 no
C40 . C41 . H413 . 110.1 no
H411 . C41 . H413 . 108.3 no
H412 . C41 . H413 . 109.8 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
C18 . H181 . N1 1_554 165.98(3) 0.953 2.579 3.5121(16) yes
C34 . H342 . C17 . 133.27(3) 0.979 2.592 3.3402(16) yes


