# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1847137'
_audit_update_record             
;
2018-06-04 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;

_exptl_crystal_recrystallization_method 
; 
 
;

#see the bottom part of the file for the full list of the applied restraints. 

#end of refcif 
_cell_length_a                   16.6483(5)
_cell_length_b                   10.5534(4)
_cell_length_c                   18.3838(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.541(2)
_cell_angle_gamma                90
_cell_volume                     3202.03(19)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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 0.0137 0.0067 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'
Cl 0.3281 0.5435 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cu -2.7983 3.6877 13.3380 3.5828 7.1676 0.2470 5.6158 11.3966 1.6735 64.8126
1.1910 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0241 0.0134 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 = C30 H42 Cl1 Cu1 N6 
# Dc =      1.21 Fooo =   1240.00 Mu =     43.25 M =    585.71
# Found Formula = C30 H42 Cl1 Cu1 N6 
# Dc =      1.21 FOOO =   1240.00 Mu =     43.25 M =    585.71

_chemical_formula_sum            'C30 H42 Cl1 Cu1 N6'
_chemical_formula_moiety         'C30 H42 Cl1 Cu1 N6'
_chemical_compound_source        ?
_chemical_formula_weight         585.71


_cell_measurement_reflns_used    38514
_cell_measurement_theta_min      3
_cell_measurement_theta_max      57
_cell_measurement_temperature    123

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.040
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_max          0.180

_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             1240
_exptl_absorpt_coefficient_mu    4.325

# Sheldrick geometric approximatio 0.71 0.84 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_T_max  0.84
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_device       Area
_diffrn_detector                 Pilatus300K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Metaljet D2'
_diffrn_source_voltage           70
_diffrn_source_current           2.860
_diffrn_source_power             0.200
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34143
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'STOE X-AREA (Stoe & Cie 2011)'
_computing_cell_refinement       'STOE X-AREA (Stoe & Cie 2011)'
_computing_data_reduction        'STOE X-RED (Stoe & Cie 1996)'
_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            34413
_reflns_number_total             6462
_diffrn_reflns_av_R_equivalents  0.086
# Number of reflections without Friedels Law is 6544 
# Number of reflections with Friedels Law is 6462 
# Theoretical number of reflections is about 6570 


_diffrn_reflns_theta_min         2.930
_diffrn_reflns_theta_max         57.649
_diffrn_measured_fraction_theta_max 0.966

_diffrn_reflns_theta_full        52.800
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -20
_reflns_limit_h_max              20
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.82
_refine_diff_density_max         0.63


# 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>1.0\s(I)
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_number_parameters     343
_oxford_refine_ls_R_factor_ref   0.0883
_refine_ls_wR_factor_ref         0.0936
_refine_ls_goodness_of_fit_ref   0.9887
_refine_ls_shift/su_max          0.0003536
_refine_ls_shift/su_mean         0.0000312


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        6435
_refine_ls_R_factor_all          0.1541
_refine_ls_wR_factor_all         0.1890

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                2904
_refine_ls_R_factor_gt           0.0716
_refine_ls_wR_factor_gt          0.0831

# 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: 
 2.28 1.72 1.55 
;

_refine_special_details          
;
The crystal decayed in the beam during the experiment, the data quality is 
influenced by that fact. April 3, 2017, Markus Neuburger
;

# 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
Cu1 Cu 0.38971(5) 0.62788(8) 0.65687(4) 0.0450 1.0000 Uani . . . . . .
Cl1 Cl 0.28147(10) 0.62903(18) 0.58383(8) 0.0670 1.0000 Uani . . . . . .
N1 N 0.4872(3) 0.6078(4) 0.7992(2) 0.0394 1.0000 Uani . . . . . .
N2 N 0.5605(3) 0.6625(4) 0.7167(2) 0.0416 1.0000 Uani . . . . . .
N3 N 0.5835(3) 0.6172(5) 0.9118(2) 0.0564 1.0000 Uani . . . . . .
N4 N 0.6318(5) 0.3650(7) 0.8481(3) 0.0887 1.0000 Uani . . . . . .
N5 N 0.6812(5) 0.2981(8) 0.8254(4) 0.0882 1.0000 Uani . . . . . .
N6 N 0.7228(6) 0.2338(11) 0.7971(5) 0.1313 1.0000 Uani . . . . . .
C1 C 0.4833(3) 0.6307(5) 0.7256(3) 0.0422 1.0000 Uani . . . . . .
C2 C 0.5660(3) 0.6273(5) 0.8349(3) 0.0459 1.0000 Uani . . . . . .
C3 C 0.6106(3) 0.6623(6) 0.7826(3) 0.0479 1.0000 Uani . . . . . .
C4 C 0.4155(3) 0.5839(5) 0.8323(3) 0.0385 1.0000 Uani . . . . . .
C5 C 0.3775(3) 0.6890(5) 0.8603(3) 0.0420 1.0000 Uani . . . . . .
C6 C 0.3036(3) 0.6679(5) 0.8867(3) 0.0462 1.0000 Uani . . . . . .
C7 C 0.2701(4) 0.5474(6) 0.8863(3) 0.0496 1.0000 Uani . . . . . .
C8 C 0.3093(3) 0.4466(5) 0.8598(3) 0.0458 1.0000 Uani . . . . . .
C9 C 0.3832(3) 0.4625(5) 0.8318(3) 0.0402 1.0000 Uani . . . . . .
C10 C 0.4110(4) 0.8223(5) 0.8574(3) 0.0500 1.0000 Uani . . . . . .
C11 C 0.4171(5) 0.8890(6) 0.9321(4) 0.0699 1.0000 Uani . . . . . .
C12 C 0.3583(5) 0.9020(6) 0.7987(4) 0.0662 1.0000 Uani . . . . . .
C13 C 0.4238(4) 0.3491(5) 0.8004(3) 0.0519 1.0000 Uani . . . . . .
C14 C 0.3744(5) 0.3016(6) 0.7301(4) 0.0644 1.0000 Uani . . . . . .
C15 C 0.4363(5) 0.2388(6) 0.8570(4) 0.0653 1.0000 Uani . . . . . .
C16 C 0.5862(3) 0.6936(5) 0.6460(3) 0.0419 1.0000 Uani . . . . . .
C17 C 0.6144(4) 0.5946(6) 0.6060(3) 0.0504 1.0000 Uani . . . . . .
C18 C 0.6405(4) 0.6272(7) 0.5392(3) 0.0612 1.0000 Uani . . . . . .
C19 C 0.6375(4) 0.7488(7) 0.5141(3) 0.0615 1.0000 Uani . . . . . .
C20 C 0.6082(4) 0.8446(6) 0.5548(3) 0.0626 1.0000 Uani . . . . . .
C21 C 0.5812(4) 0.8185(6) 0.6229(3) 0.0517 1.0000 Uani . . . . . .
C22 C 0.6142(4) 0.4565(6) 0.6314(3) 0.0600 1.0000 Uani . . . . . .
C23 C 0.5466(6) 0.3809(7) 0.5856(5) 0.0908 1.0000 Uani . . . . . .
C24 C 0.6974(5) 0.3950(8) 0.6280(5) 0.0848 1.0000 Uani . . . . . .
C25 C 0.5480(5) 0.9232(7) 0.6671(4) 0.0729 1.0000 Uani . . . . . .
C26 C 0.6121(7) 1.0271(8) 0.6880(6) 0.1095 1.0000 Uani . . . . . .
C27 C 0.4716(6) 0.9796(8) 0.6253(5) 0.0904 1.0000 Uani . . . . . .
C28 C 0.6545(5) 0.6930(8) 0.9420(4) 0.0861 1.0000 Uani . . . . . .
C29 C 0.5818(4) 0.4902(6) 0.9431(3) 0.0607 1.0000 Uani . . . . . .
C30 C 0.6472(5) 0.3986(8) 0.9261(4) 0.0853 1.0000 Uani . . . . . .
H31 H 0.6647 0.6834 0.7884 0.0570 1.0000 Uiso R . . . . .
H61 H 0.2767 0.7347 0.9050 0.0545 1.0000 Uiso R . . . . .
H71 H 0.2215 0.5353 0.9045 0.0596 1.0000 Uiso R . . . . .
H81 H 0.2862 0.3673 0.8599 0.0545 1.0000 Uiso R . . . . .
H101 H 0.4653 0.8144 0.8437 0.0589 1.0000 Uiso R . . . . .
H111 H 0.4447 0.9684 0.9305 0.1039 1.0000 Uiso R . . . . .
H112 H 0.3638 0.9027 0.9444 0.1039 1.0000 Uiso R . . . . .
H113 H 0.4460 0.8352 0.9686 0.1038 1.0000 Uiso R . . . . .
H121 H 0.3059 0.9146 0.8132 0.0988 1.0000 Uiso R . . . . .
H122 H 0.3836 0.9830 0.7929 0.0989 1.0000 Uiso R . . . . .
H123 H 0.3519 0.8578 0.7525 0.0988 1.0000 Uiso R . . . . .
H131 H 0.4773 0.3768 0.7891 0.0629 1.0000 Uiso R . . . . .
H141 H 0.3605 0.3707 0.6967 0.0958 1.0000 Uiso R . . . . .
H142 H 0.4063 0.2410 0.7076 0.0958 1.0000 Uiso R . . . . .
H143 H 0.3258 0.2616 0.7417 0.0957 1.0000 Uiso R . . . . .
H151 H 0.4668 0.1724 0.8374 0.0959 1.0000 Uiso R . . . . .
H152 H 0.3849 0.2058 0.8660 0.0960 1.0000 Uiso R . . . . .
H153 H 0.4659 0.2675 0.9022 0.0957 1.0000 Uiso R . . . . .
H181 H 0.6606 0.5654 0.5111 0.0728 1.0000 Uiso R . . . . .
H191 H 0.6556 0.7675 0.4695 0.0716 1.0000 Uiso R . . . . .
H201 H 0.6059 0.9274 0.5370 0.0767 1.0000 Uiso R . . . . .
H221 H 0.6034 0.4564 0.6827 0.0719 1.0000 Uiso R . . . . .
H231 H 0.4952 0.4186 0.5900 0.1350 1.0000 Uiso R . . . . .
H232 H 0.5554 0.3809 0.5349 0.1348 1.0000 Uiso R . . . . .
H233 H 0.5476 0.2948 0.6030 0.1349 1.0000 Uiso R . . . . .
H241 H 0.6976 0.3099 0.6469 0.1268 1.0000 Uiso R . . . . .
H242 H 0.7382 0.4437 0.6574 0.1268 1.0000 Uiso R . . . . .
H243 H 0.7089 0.3938 0.5782 0.1268 1.0000 Uiso R . . . . .
H251 H 0.5334 0.8873 0.7128 0.0867 1.0000 Uiso R . . . . .
H261 H 0.6592 0.9907 0.7162 0.1619 1.0000 Uiso R . . . . .
H262 H 0.5907 1.0909 0.7168 0.1620 1.0000 Uiso R . . . . .
H263 H 0.6278 1.0652 0.6445 0.1619 1.0000 Uiso R . . . . .
H271 H 0.4835 1.0167 0.5806 0.1339 1.0000 Uiso R . . . . .
H272 H 0.4322 0.9138 0.6148 0.1338 1.0000 Uiso R . . . . .
H273 H 0.4508 1.0428 0.6553 0.1338 1.0000 Uiso R . . . . .
H281 H 0.6481 0.7783 0.9229 0.1287 1.0000 Uiso R . . . . .
H282 H 0.6579 0.6947 0.9945 0.1287 1.0000 Uiso R . . . . .
H283 H 0.7026 0.6544 0.9275 0.1289 1.0000 Uiso R . . . . .
H291 H 0.5873 0.4982 0.9962 0.0729 1.0000 Uiso R . . . . .
H292 H 0.5296 0.4524 0.9252 0.0728 1.0000 Uiso R . . . . .
H301 H 0.7000 0.4393 0.9361 0.1019 1.0000 Uiso R . . . . .
H302 H 0.6460 0.3226 0.9556 0.1020 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.3476(13)
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
Cu1 . Cl1 . 2.1012(16) yes
Cu1 . C1 . 1.874(5) yes
N1 . C1 . 1.368(6) yes
N1 . C2 . 1.401(6) yes
N1 . C4 . 1.431(6) yes
N2 . C1 . 1.358(7) yes
N2 . C3 . 1.376(7) yes
N2 . C16 . 1.458(6) yes
N3 . C2 . 1.409(7) yes
N3 . C28 . 1.474(8) yes
N3 . C29 . 1.461(8) yes
N4 . N5 . 1.199(10) yes
N4 . C30 . 1.466(10) yes
N5 . N6 . 1.142(11) yes
C2 . C3 . 1.343(8) yes
C3 . H31 . 0.921 no
C4 . C5 . 1.408(8) yes
C4 . C9 . 1.390(7) yes
C5 . C6 . 1.399(8) yes
C5 . C10 . 1.517(8) yes
C6 . C7 . 1.388(8) yes
C6 . H61 . 0.922 no
C7 . C8 . 1.370(8) yes
C7 . H71 . 0.925 no
C8 . C9 . 1.404(8) yes
C8 . H81 . 0.921 no
C9 . C13 . 1.524(8) yes
C10 . C11 . 1.535(8) yes
C10 . C12 . 1.548(9) yes
C10 . H101 . 0.973 no
C11 . H111 . 0.958 no
C11 . H112 . 0.955 no
C11 . H113 . 0.959 no
C12 . H121 . 0.955 no
C12 . H122 . 0.965 no
C12 . H123 . 0.961 no
C13 . C14 . 1.523(8) yes
C13 . C15 . 1.556(8) yes
C13 . H131 . 0.986 no
C14 . H141 . 0.963 no
C14 . H142 . 0.958 no
C14 . H143 . 0.962 no
C15 . H151 . 0.962 no
C15 . H152 . 0.958 no
C15 . H153 . 0.959 no
C16 . C17 . 1.395(8) yes
C16 . C21 . 1.384(8) yes
C17 . C18 . 1.398(8) yes
C17 . C22 . 1.531(9) yes
C18 . C19 . 1.363(9) yes
C18 . H181 . 0.921 no
C19 . C20 . 1.385(10) yes
C19 . H191 . 0.931 no
C20 . C21 . 1.412(8) yes
C20 . H201 . 0.932 no
C21 . C25 . 1.518(9) yes
C22 . C23 . 1.538(11) yes
C22 . C24 . 1.538(9) yes
C22 . H221 . 0.984 no
C23 . H231 . 0.957 no
C23 . H232 . 0.962 no
C23 . H233 . 0.963 no
C24 . H241 . 0.962 no
C24 . H242 . 0.960 no
C24 . H243 . 0.961 no
C25 . C26 . 1.543(11) yes
C25 . C27 . 1.520(11) yes
C25 . H251 . 0.981 no
C26 . H261 . 0.961 no
C26 . H262 . 0.954 no
C26 . H263 . 0.962 no
C27 . H271 . 0.954 no
C27 . H272 . 0.957 no
C27 . H273 . 0.959 no
C28 . H281 . 0.967 no
C28 . H282 . 0.960 no
C28 . H283 . 0.966 no
C29 . C30 . 1.519(10) yes
C29 . H291 . 0.971 no
C29 . H292 . 0.975 no
C30 . H301 . 0.974 no
C30 . H302 . 0.971 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
Cl1 . Cu1 . C1 . 177.07(17) yes
C1 . N1 . C2 . 110.9(4) yes
C1 . N1 . C4 . 121.1(4) yes
C2 . N1 . C4 . 127.5(4) yes
C1 . N2 . C3 . 111.6(4) yes
C1 . N2 . C16 . 123.7(4) yes
C3 . N2 . C16 . 124.7(5) yes
C2 . N3 . C28 . 112.8(5) yes
C2 . N3 . C29 . 116.9(5) yes
C28 . N3 . C29 . 113.9(5) yes
N5 . N4 . C30 . 116.3(7) yes
N4 . N5 . N6 . 172.8(9) yes
N1 . C1 . N2 . 103.9(4) yes
N1 . C1 . Cu1 . 126.3(4) yes
N2 . C1 . Cu1 . 129.8(4) yes
N3 . C2 . N1 . 121.1(5) yes
N3 . C2 . C3 . 132.7(5) yes
N1 . C2 . C3 . 106.0(4) yes
N2 . C3 . C2 . 107.6(5) yes
N2 . C3 . H31 . 125.0 no
C2 . C3 . H31 . 127.4 no
N1 . C4 . C5 . 117.2(4) yes
N1 . C4 . C9 . 120.3(5) yes
C5 . C4 . C9 . 122.4(5) yes
C4 . C5 . C6 . 117.4(5) yes
C4 . C5 . C10 . 122.2(5) yes
C6 . C5 . C10 . 120.3(5) yes
C5 . C6 . C7 . 121.0(5) yes
C5 . C6 . H61 . 119.8 no
C7 . C6 . H61 . 119.3 no
C6 . C7 . C8 . 120.3(5) yes
C6 . C7 . H71 . 119.6 no
C8 . C7 . H71 . 120.1 no
C7 . C8 . C9 . 121.2(5) yes
C7 . C8 . H81 . 119.1 no
C9 . C8 . H81 . 119.7 no
C8 . C9 . C4 . 117.7(5) yes
C8 . C9 . C13 . 119.9(5) yes
C4 . C9 . C13 . 122.4(5) yes
C5 . C10 . C11 . 112.1(5) yes
C5 . C10 . C12 . 110.5(5) yes
C11 . C10 . C12 . 109.9(5) yes
C5 . C10 . H101 . 106.8 no
C11 . C10 . H101 . 108.5 no
C12 . C10 . H101 . 109.0 no
C10 . C11 . H111 . 110.4 no
C10 . C11 . H112 . 109.1 no
H111 . C11 . H112 . 109.9 no
C10 . C11 . H113 . 108.8 no
H111 . C11 . H113 . 109.9 no
H112 . C11 . H113 . 108.7 no
C10 . C12 . H121 . 109.6 no
C10 . C12 . H122 . 110.0 no
H121 . C12 . H122 . 109.6 no
C10 . C12 . H123 . 109.8 no
H121 . C12 . H123 . 108.3 no
H122 . C12 . H123 . 109.5 no
C9 . C13 . C14 . 111.3(5) yes
C9 . C13 . C15 . 111.2(5) yes
C14 . C13 . C15 . 109.3(5) yes
C9 . C13 . H131 . 107.8 no
C14 . C13 . H131 . 108.6 no
C15 . C13 . H131 . 108.5 no
C13 . C14 . H141 . 110.5 no
C13 . C14 . H142 . 108.5 no
H141 . C14 . H142 . 109.3 no
C13 . C14 . H143 . 109.4 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C13 . C15 . H151 . 109.1 no
C13 . C15 . H152 . 110.1 no
H151 . C15 . H152 . 109.1 no
C13 . C15 . H153 . 110.6 no
H151 . C15 . H153 . 108.5 no
H152 . C15 . H153 . 109.5 no
N2 . C16 . C17 . 117.4(5) yes
N2 . C16 . C21 . 118.4(5) yes
C17 . C16 . C21 . 124.2(5) yes
C16 . C17 . C18 . 116.4(5) yes
C16 . C17 . C22 . 122.5(5) yes
C18 . C17 . C22 . 121.0(5) yes
C17 . C18 . C19 . 121.8(6) yes
C17 . C18 . H181 . 119.7 no
C19 . C18 . H181 . 118.5 no
C18 . C19 . C20 . 120.3(6) yes
C18 . C19 . H191 . 119.7 no
C20 . C19 . H191 . 120.0 no
C19 . C20 . C21 . 120.9(6) yes
C19 . C20 . H201 . 119.7 no
C21 . C20 . H201 . 119.5 no
C20 . C21 . C16 . 116.4(6) yes
C20 . C21 . C25 . 120.9(6) yes
C16 . C21 . C25 . 122.7(5) yes
C17 . C22 . C23 . 111.0(6) yes
C17 . C22 . C24 . 110.6(6) yes
C23 . C22 . C24 . 110.9(7) yes
C17 . C22 . H221 . 107.6 no
C23 . C22 . H221 . 108.2 no
C24 . C22 . H221 . 108.5 no
C22 . C23 . H231 . 109.6 no
C22 . C23 . H232 . 109.6 no
H231 . C23 . H232 . 109.6 no
C22 . C23 . H233 . 109.1 no
H231 . C23 . H233 . 110.0 no
H232 . C23 . H233 . 108.9 no
C22 . C24 . H241 . 109.9 no
C22 . C24 . H242 . 109.0 no
H241 . C24 . H242 . 109.2 no
C22 . C24 . H243 . 109.7 no
H241 . C24 . H243 . 109.9 no
H242 . C24 . H243 . 109.2 no
C21 . C25 . C26 . 111.2(7) yes
C21 . C25 . C27 . 110.7(6) yes
C26 . C25 . C27 . 110.7(7) yes
C21 . C25 . H251 . 109.0 no
C26 . C25 . H251 . 107.6 no
C27 . C25 . H251 . 107.5 no
C25 . C26 . H261 . 109.8 no
C25 . C26 . H262 . 110.1 no
H261 . C26 . H262 . 108.7 no
C25 . C26 . H263 . 110.2 no
H261 . C26 . H263 . 108.9 no
H262 . C26 . H263 . 109.1 no
C25 . C27 . H271 . 110.0 no
C25 . C27 . H272 . 108.8 no
H271 . C27 . H272 . 109.9 no
C25 . C27 . H273 . 108.7 no
H271 . C27 . H273 . 110.1 no
H272 . C27 . H273 . 109.3 no
N3 . C28 . H281 . 108.9 no
N3 . C28 . H282 . 109.1 no
H281 . C28 . H282 . 109.7 no
N3 . C28 . H283 . 108.6 no
H281 . C28 . H283 . 110.4 no
H282 . C28 . H283 . 110.1 no
N3 . C29 . C30 . 116.8(6) yes
N3 . C29 . H291 . 108.2 no
C30 . C29 . H291 . 106.7 no
N3 . C29 . H292 . 107.8 no
C30 . C29 . H292 . 107.5 no
H291 . C29 . H292 . 109.7 no
C29 . C30 . N4 . 108.6(6) yes
C29 . C30 . H301 . 109.5 no
N4 . C30 . H301 . 109.2 no
C29 . C30 . H302 . 110.0 no
N4 . C30 . H302 . 109.5 no
H301 . C30 . H302 . 110.1 no


