# 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 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_complex9
_database_code_depnum_ccdc_archive 'CCDC 1817341'
_audit_update_record             
;
2018-01-16 deposited with the CCDC.
2018-05-23 downloaded from the CCDC.
;
_audit_creation_date             2018-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_name_systematic        2018Li01
_chemical_formula_moiety         'C28 H28 N4 Ni'
_chemical_formula_sum            'C28 H28 N4 Ni'
_chemical_formula_weight         479.25
_chemical_oxdiff_formula         'C12 H12 N3 O1 Ni1'
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_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ni -2.97651 0.52496 12.83760 7.29200 4.44380 2.38000 3.87850 0.25650 12.17630
66.34210 1.03410005569
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.1930(1)
_cell_length_b                   8.6954(1)
_cell_length_c                   24.4859(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.637(1)
_cell_angle_gamma                90
_cell_volume                     2375.35(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7064
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      73.4810
_cell_measurement_theta_min      3.9450
_exptl_absorpt_coefficient_mu    1.345
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.3400
_exptl_crystal_description       block
_exptl_crystal_F_000             998.5406
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.1210
_diffrn_reflns_av_unetI/netI     0.0887
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13102
_diffrn_reflns_theta_full        66.5958
_diffrn_reflns_theta_max         66.60
_diffrn_reflns_theta_min         3.62
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9831
_diffrn_measured_fraction_theta_max 0.9831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00  89.00   0.50    2.50    --    0.00  19.00 120.00  214
  2  ω    -17.00  78.00   0.50    2.50    --    0.00  37.00-180.00  190
  3  ω     33.00  89.00   0.50    2.50    --    0.00  57.00  30.00  112
  4  ω    -20.00  66.00   0.50    2.50    --    0.00  57.00   0.00  172
  5  ω     68.00 168.00   0.50   27.00    --   94.60  77.00-120.00  200
  6  ω     88.00 167.00   0.50   27.00    --   94.60  45.00   0.00  158
  7  ω     12.00 116.00   0.50   27.00    --   94.60 -61.00 150.00  208
  8  ω     83.00 128.00   0.50   27.00    --   94.60  45.00  60.00   90
  9  ω     91.00 117.00   0.50   27.00    --   94.60  30.00-150.00   52
 10  ω     76.00 171.00   0.50   27.00    --   94.60  45.00  30.00  190
 11  ω     72.00 184.00   0.50   27.00    --   94.60  61.00 -60.00  224
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0674073000
_diffrn_orient_matrix_UB_12      -0.1188608000
_diffrn_orient_matrix_UB_13      0.0325098000
_diffrn_orient_matrix_UB_21      -0.0540663000
_diffrn_orient_matrix_UB_22      -0.0713135000
_diffrn_orient_matrix_UB_23      -0.0540539000
_diffrn_orient_matrix_UB_31      0.1077348000
_diffrn_orient_matrix_UB_32      -0.1104891000
_diffrn_orient_matrix_UB_33      -0.0003175000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                3213
_reflns_number_total             4133
_reflns_odcompleteness_completeness 99.19
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.1407
_refine_diff_density_min         -1.1761
_refine_diff_density_rms         0.1341
_refine_ls_d_res_high            0.8400
_refine_ls_d_res_low             12.2029
_refine_ls_goodness_of_fit_ref   0.9755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0833
_refine_ls_restrained_S_all      0.9755
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1875P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2237
_refine_ls_wR_factor_ref         0.2359
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C13(H13a,H13b,H13c), C14(H14a,H14b,H14c), C27(H27a,H27b,H27c), C28(H28a,H28b,
 H28c)
;
_atom_sites_solution_primary     dual
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_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Ni1 Ni 0.80264(4) 0.60978(6) 0.61473(3) 0.0265(3) Uani 1.000000 .
N1 N 0.6500(2) 0.3446(4) 0.63384(15) 0.0359(8) Uani 1.000000 .
N2 N 0.8257(2) 0.3317(3) 0.67562(14) 0.0303(7) Uani 1.000000 .
N3 N 0.9607(2) 0.5370(3) 0.61751(14) 0.0270(7) Uani 1.000000 .
N4 N 0.8641(2) 0.7842(3) 0.57151(14) 0.0286(7) Uani 1.000000 .
C1 C 0.4577(3) 0.8450(4) 0.65046(18) 0.0333(9) Uani 1.000000 .
C2 C 0.4431(3) 0.9082(5) 0.7014(2) 0.0427(11) Uani 1.000000 .
H2 H 0.5056(3) 0.9029(5) 0.7288(2) 0.0512(13) Uiso 1.000000 R
C3 C 0.3369(3) 0.9792(5) 0.7122(2) 0.0466(11) Uani 1.000000 .
H3 H 0.3295(3) 1.0227(5) 0.7464(2) 0.0560(13) Uiso 1.000000 R
C4 C 0.2425(3) 0.9861(5) 0.6729(2) 0.0520(13) Uani 1.000000 .
H4 H 0.1711(3) 1.0333(5) 0.6804(2) 0.0624(15) Uiso 1.000000 R
C5 C 0.2549(4) 0.9225(6) 0.6225(3) 0.0575(14) Uani 1.000000 .
H5 H 0.1909(4) 0.9261(6) 0.5958(3) 0.0690(17) Uiso 1.000000 R
C6 C 0.3616(3) 0.8524(6) 0.6105(2) 0.0503(12) Uani 1.000000 .
H6 H 0.3688(3) 0.8108(6) 0.5759(2) 0.0604(14) Uiso 1.000000 R
C7 C 0.5679(3) 0.7714(4) 0.63788(19) 0.0369(10) Uani 1.000000 .
C8 C 0.6584(3) 0.7046(4) 0.62576(17) 0.0320(9) Uani 1.000000 .
C9 C 0.7541(3) 0.4244(4) 0.64303(16) 0.0275(8) Uani 1.000000 .
C10 C 0.7656(3) 0.1967(4) 0.6873(2) 0.0407(10) Uani 1.000000 .
H10 H 0.7960(3) 0.1154(4) 0.7088(2) 0.0488(12) Uiso 1.000000 R
C11 C 0.6570(3) 0.2065(4) 0.6618(2) 0.0424(10) Uani 1.000000 .
H11 H 0.5964(3) 0.1335(4) 0.6625(2) 0.0509(13) Uiso 1.000000 R
C12 C 0.5470(3) 0.3861(4) 0.5958(2) 0.0415(11) Uani 1.000000 .
H12 H 0.5646(3) 0.4851(4) 0.5791(2) 0.0498(13) Uiso 1.000000 R
C13 C 0.4352(4) 0.4061(6) 0.6264(3) 0.0591(15) Uani 1.000000 .
H13a H 0.413(2) 0.3087(11) 0.6411(14) 0.089(2) Uiso 1.000000 GR
H13b H 0.4513(12) 0.478(4) 0.6558(11) 0.089(2) Uiso 1.000000 GR
H13c H 0.3710(11) 0.444(5) 0.6017(5) 0.089(2) Uiso 1.000000 GR
C14 C 0.5298(4) 0.2662(6) 0.5497(2) 0.0630(14) Uani 1.000000 .
H14a H 0.6045(9) 0.250(3) 0.5339(11) 0.095(2) Uiso 1.000000 GR
H14b H 0.503(3) 0.1709(14) 0.5645(4) 0.095(2) Uiso 1.000000 GR
H14c H 0.471(3) 0.302(2) 0.5220(8) 0.095(2) Uiso 1.000000 GR
C15 C 0.9501(3) 0.3574(4) 0.69227(17) 0.0312(8) Uani 1.000000 .
C16 C 1.0022(3) 0.2798(4) 0.73772(18) 0.0398(9) Uani 1.000000 .
H16 H 0.9550(3) 0.2188(4) 0.75859(18) 0.0477(11) Uiso 1.000000 R
C17 C 1.1237(4) 0.2929(5) 0.75209(19) 0.0434(10) Uani 1.000000 .
H17 H 1.1592(4) 0.2392(5) 0.78201(19) 0.0521(12) Uiso 1.000000 R
C18 C 1.1917(3) 0.3869(4) 0.7213(2) 0.0412(11) Uani 1.000000 .
H18 H 1.2737(3) 0.3949(4) 0.7304(2) 0.0494(13) Uiso 1.000000 R
C19 C 1.1405(3) 0.4692(4) 0.67717(18) 0.0339(9) Uani 1.000000 .
H19 H 1.1880(3) 0.5353(4) 0.65836(18) 0.0407(11) Uiso 1.000000 R
C20 C 1.0161(3) 0.4549(4) 0.65984(16) 0.0280(8) Uani 1.000000 .
C21 C 1.0231(3) 0.5952(4) 0.57516(17) 0.0275(8) Uani 1.000000 .
C22 C 1.1256(3) 0.5309(4) 0.55433(17) 0.0304(9) Uani 1.000000 .
H22 H 1.1607(3) 0.4439(4) 0.57085(17) 0.0365(10) Uiso 1.000000 R
C23 C 1.1745(3) 0.5953(4) 0.50974(18) 0.0333(9) Uani 1.000000 .
H23 H 1.2433(3) 0.5523(4) 0.49716(18) 0.0400(11) Uiso 1.000000 R
C24 C 1.1232(3) 0.7229(4) 0.48334(18) 0.0354(9) Uani 1.000000 .
H24 H 1.1565(3) 0.7652(4) 0.45317(18) 0.0424(11) Uiso 1.000000 R
C25 C 1.0206(3) 0.7865(4) 0.50287(17) 0.0320(9) Uani 1.000000 .
H25 H 0.9848(3) 0.8719(4) 0.48555(17) 0.0384(10) Uiso 1.000000 R
C26 C 0.9723(3) 0.7237(4) 0.54752(16) 0.0288(8) Uani 1.000000 .
C27 C 0.9012(3) 0.9098(4) 0.61066(18) 0.0351(9) Uani 1.000000 .
H27a H 0.8329(6) 0.944(2) 0.6287(9) 0.0527(14) Uiso 1.000000 GR
H27b H 0.9615(19) 0.8721(10) 0.6374(7) 0.0527(14) Uiso 1.000000 GR
H27c H 0.933(2) 0.9941(14) 0.5911(2) 0.0527(14) Uiso 1.000000 GR
C28 C 0.7752(3) 0.8438(5) 0.52825(17) 0.0347(9) Uani 1.000000 .
H28a H 0.758(2) 0.7657(12) 0.5010(6) 0.0520(13) Uiso 1.000000 GR
H28b H 0.7028(10) 0.871(3) 0.5444(3) 0.0520(13) Uiso 1.000000 GR
H28c H 0.8073(11) 0.933(2) 0.5114(8) 0.0520(13) Uiso 1.000000 GR


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.875(3) . ?
Ni1 N4 2.003(3) . ?
Ni1 C8 1.852(3) . ?
Ni1 C9 1.853(3) . ?
N1 C9 1.359(4) . ?
N1 C11 1.382(5) . ?
N1 C12 1.467(5) . ?
N2 C9 1.352(5) . ?
N2 C10 1.393(4) . ?
N2 C15 1.437(4) . ?
N3 C20 1.366(5) . ?
N3 C21 1.392(5) . ?
N4 C26 1.484(4) . ?
N4 C27 1.489(5) . ?
N4 C28 1.488(5) . ?
C1 C2 1.385(6) . ?
C1 C6 1.396(6) . ?
C1 C7 1.446(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.370(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.224(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.323(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9800 . ?
C12 C13 1.520(6) . ?
C12 C14 1.537(7) . ?
C13 H13a 0.9600 . ?
C13 H13b 0.9600 . ?
C13 H13c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C15 C16 1.389(6) . ?
C15 C20 1.411(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.382(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.427(4) . ?
C21 C22 1.409(4) . ?
C21 C26 1.403(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.372(5) . ?
C27 H27a 0.9600 . ?
C27 H27b 0.9600 . ?
C27 H27c 0.9600 . ?
C28 H28a 0.9600 . ?
C28 H28b 0.9600 . ?
C28 H28c 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N3 84.91(11) . . ?
C8 Ni1 N3 167.47(16) . . ?
C8 Ni1 N4 94.65(13) . . ?
C9 Ni1 N3 89.84(13) . . ?
C9 Ni1 N4 168.48(14) . . ?
C9 Ni1 C8 92.69(14) . . ?
C11 N1 C9 110.4(3) . . ?
C12 N1 C9 126.8(3) . . ?
C12 N1 C11 122.6(3) . . ?
C10 N2 C9 110.5(3) . . ?
C15 N2 C9 126.1(3) . . ?
C15 N2 C10 123.1(3) . . ?
C20 N3 Ni1 125.0(2) . . ?
C21 N3 Ni1 112.3(2) . . ?
C21 N3 C20 122.1(3) . . ?
C26 N4 Ni1 105.47(19) . . ?
C27 N4 Ni1 107.7(2) . . ?
C27 N4 C26 108.7(2) . . ?
C28 N4 Ni1 113.6(2) . . ?
C28 N4 C26 111.2(3) . . ?
C28 N4 C27 109.8(3) . . ?
C6 C1 C2 118.2(3) . . ?
C7 C1 C2 122.2(4) . . ?
C7 C1 C6 119.6(4) . . ?
H2 C2 C1 119.5(2) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5(3) . . ?
H3 C3 C2 119.6(3) . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3 119.6(3) . . ?
H4 C4 C3 120.5(3) . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5(2) . . ?
H5 C5 C4 119.4(2) . . ?
C6 C5 C4 121.1(5) . . ?
C6 C5 H5 119.4(3) . . ?
C5 C6 C1 119.8(5) . . ?
H6 C6 C1 120.1(2) . . ?
H6 C6 C5 120.1(3) . . ?
C8 C7 C1 177.1(4) . . ?
C7 C8 Ni1 173.8(4) . . ?
N1 C9 Ni1 131.0(3) . . ?
N2 C9 Ni1 124.2(2) . . ?
N2 C9 N1 104.6(3) . . ?
H10 C10 N2 126.6(2) . . ?
C11 C10 N2 106.8(3) . . ?
C11 C10 H10 126.6(2) . . ?
C10 C11 N1 107.6(3) . . ?
H11 C11 N1 126.2(2) . . ?
H11 C11 C10 126.2(2) . . ?
H12 C12 N1 107.87(18) . . ?
C13 C12 N1 110.5(4) . . ?
C13 C12 H12 107.9(3) . . ?
C14 C12 N1 110.2(3) . . ?
C14 C12 H12 107.9(3) . . ?
C14 C12 C13 112.4(3) . . ?
H13a C13 C12 109.5 . . ?
H13b C13 C12 109.5 . . ?
H13b C13 H13a 109.5 . . ?
H13c C13 C12 109.5 . . ?
H13c C13 H13a 109.5 . . ?
H13c C13 H13b 109.5 . . ?
H14a C14 C12 109.5 . . ?
H14b C14 C12 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C12 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
C16 C15 N2 119.1(3) . . ?
C20 C15 N2 118.3(3) . . ?
C20 C15 C16 122.5(3) . . ?
H16 C16 C15 119.8(2) . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8(3) . . ?
H17 C17 C16 120.5(3) . . ?
C18 C17 C16 118.9(4) . . ?
C18 C17 H17 120.5(2) . . ?
H18 C18 C17 119.3(2) . . ?
C19 C18 C17 121.4(4) . . ?
C19 C18 H18 119.3(2) . . ?
H19 C19 C18 119.3(2) . . ?
C20 C19 C18 121.4(4) . . ?
C20 C19 H19 119.3(2) . . ?
C15 C20 N3 121.0(3) . . ?
C19 C20 N3 123.5(3) . . ?
C19 C20 C15 115.3(3) . . ?
C22 C21 N3 126.7(3) . . ?
C26 C21 N3 116.2(3) . . ?
C26 C21 C22 116.9(3) . . ?
H22 C22 C21 119.6(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.59(19) . . ?
H23 C23 C22 119.39(19) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4(2) . . ?
H24 C24 C23 120.7(2) . . ?
C25 C24 C23 118.7(4) . . ?
C25 C24 H24 120.7(2) . . ?
H25 C25 C24 119.8(2) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.85(19) . . ?
C21 C26 N4 113.8(3) . . ?
C25 C26 N4 124.2(3) . . ?
C25 C26 C21 122.1(3) . . ?
H27a C27 N4 109.5 . . ?
H27b C27 N4 109.5 . . ?
H27b C27 H27a 109.5 . . ?
H27c C27 N4 109.5 . . ?
H27c C27 H27a 109.5 . . ?
H27c C27 H27b 109.5 . . ?
H28a C28 N4 109.5 . . ?
H28b C28 N4 109.5 . . ?
H28b C28 H28a 109.5 . . ?
H28c C28 N4 109.5 . . ?
H28c C28 H28a 109.5 . . ?
H28c C28 H28b 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 6.449
_oxdiff_exptl_absorpt_empirical_full_min 0.245
