# 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 2017

####################################################################### 
# 
# 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_rm_am_mcf3_rt_mo
_database_code_depnum_ccdc_archive 'CCDC 1535216'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-07-28 downloaded from the CCDC.
;
_audit_creation_date             2016-10-17
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C26 H15 F3 N4'
_chemical_formula_sum            'C26 H15 F3 N4'
_chemical_formula_weight         440.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C116 H76 N16'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_cell_length_a                   8.3313(9)
_cell_length_b                   12.5035(13)
_cell_length_c                   19.8612(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.365(9)
_cell_angle_gamma                90.00
_cell_volume                     2065.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3019
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4390
_cell_measurement_theta_min      2.4430
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 10 23 0.1711
0 -10 -23 0.1711
11 -5 5 0.2004
-2 -14 -16 0.1583
0 15 -16 0.1147
-1 -15 15 0.1328
-1 15 16 0.1474
7 -12 13 0.1806
4 -15 -13 0.1682
12 -1 4 0.1887
11 -5 -6 0.1970
-10 -3 -13 0.1662
10 9 -7 0.1884
8 11 8 0.1809
-5 -11 -17 0.1598
-1 -17 -8 0.1416
1 -15 14 0.1196
-4 14 16 0.1570
-10 5 -8 0.1736
-12 -3 4 0.1868
3 15 13 0.1393

_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.249
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0086 10.0001 22.9608 -0.0231 -0.1691 0.9841
-0.0086 -10.0001 -22.9608 0.0231 0.1691 -0.9841
11.0014 -4.9976 4.9815 0.2479 0.9544 0.2018
-2.0087 -13.9996 -15.9753 0.3626 0.0291 -0.9312
0.0013 14.9975 -15.9612 -1.0165 -0.1235 -0.0301
-1.0017 -14.9977 14.9637 1.0047 0.0432 -0.0181
-0.9915 14.9990 15.9775 -0.3866 -0.2889 0.9060
7.0002 -11.9970 12.9646 0.7634 0.6789 0.1584
3.9927 -14.9984 -12.9850 0.4219 0.5300 -0.7615
12.0027 -0.9979 3.9850 0.0327 0.9959 0.3096
10.9989 -4.9981 -5.9972 0.0341 0.9827 -0.1263
-10.0057 -3.0018 -12.9708 -0.0350 -0.7629 -0.6605
10.0031 9.0001 -6.9874 -0.6360 0.7486 0.2429
8.0069 11.0004 7.9858 -0.4231 0.5221 0.7132
-5.0084 -11.0004 -16.9701 0.2251 -0.2501 -0.9266
-1.0077 -16.9987 -7.9929 0.6516 0.1244 -0.7637
0.9984 -14.9975 13.9645 0.9699 0.2116 -0.0113
-3.9924 13.9987 15.9787 -0.3166 -0.5268 0.8212
-10.0019 4.9976 -7.9763 -0.3139 -0.8637 -0.2729
-12.0022 -3.0012 3.9975 0.3109 -0.9726 -0.1902
3.0085 14.9994 12.9810 -0.4756 0.0506 0.8899

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6946
_diffrn_reflns_theta_full        28.19
_diffrn_reflns_theta_max         28.19
_diffrn_reflns_theta_min         1.93
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     55.00 120.00   1.00   15.00    --   26.84 178.00-150.00   65
  2  ω     -4.00  95.00   1.00   15.00    --   26.84  57.00 -90.00   99
  3  ω     61.00 120.00   1.00   15.00    --   26.84 178.00  60.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076528000
_diffrn_orient_matrix_UB_12      -0.0470383000
_diffrn_orient_matrix_UB_13      0.0194843000
_diffrn_orient_matrix_UB_21      0.0829237000
_diffrn_orient_matrix_UB_22      -0.0110114000
_diffrn_orient_matrix_UB_23      -0.0026002000
_diffrn_orient_matrix_UB_31      0.0183479000
_diffrn_orient_matrix_UB_32      0.0297915000
_diffrn_orient_matrix_UB_33      0.0298773000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3319
_reflns_number_total             4476
_reflns_odcompleteness_completeness 98.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4476
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0738
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1008P)²+1.4484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2224
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C21(H21), C3(H3), C4(H4), C9(H9), C18(H18), C8(H8), C17(H17),
 C15(H15), C14(H14), C5(H5), C22(H22), C25(H25), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N1 N 0.2380(3) 0.26134(17) 0.33314(10) 0.0436(5) Uani 1 d . . .
C1 C 0.2278(3) 0.15430(19) 0.31664(12) 0.0389(5) Uani 1 d . . .
C7 C 0.1668(3) -0.0640(2) 0.29550(12) 0.0420(6) Uani 1 d . . .
C12 C 0.0913(3) 0.10869(19) 0.33944(11) 0.0382(5) Uani 1 d . . .
N4 N 0.0120(3) 0.19169(16) 0.37032(10) 0.0407(5) Uani 1 d . . .
N2 N 0.4151(3) -0.07821(19) 0.23856(13) 0.0564(6) Uani 1 d . . .
N3 N 0.1459(3) -0.17035(18) 0.28397(11) 0.0516(6) Uani 1 d . . .
C2 C 0.3402(3) 0.0956(2) 0.27928(12) 0.0415(6) Uani 1 d . . .
C11 C 0.0517(3) -0.00197(19) 0.32839(12) 0.0398(5) Uani 1 d . . .
C6 C 0.3123(3) -0.0149(2) 0.27077(12) 0.0437(6) Uani 1 d . . .
C13 C -0.1249(3) 0.18282(19) 0.41118(12) 0.0391(5) Uani 1 d . . .
C10 C -0.0898(3) -0.0533(2) 0.34619(14) 0.0495(6) Uani 1 d . . .
H10 H -0.1696 -0.0151 0.3666 0.059 Uiso 1 calc . . R
C21 C -0.0785(4) 0.4370(2) 0.37702(14) 0.0573(8) Uani 1 d . . .
H21 H -0.1609 0.3989 0.3543 0.069 Uiso 1 calc . . R
C19 C 0.1075(3) 0.28136(19) 0.36505(12) 0.0417(6) Uani 1 d . . .
C3 C 0.4727(3) 0.1421(2) 0.25064(14) 0.0484(6) Uani 1 d . . .
H3 H 0.4908 0.2154 0.2539 0.058 Uiso 1 calc . . R
C4 C 0.5747(4) 0.0778(3) 0.21787(16) 0.0605(8) Uani 1 d . . .
H4 H 0.6644 0.1062 0.1985 0.073 Uiso 1 calc . . R
C9 C -0.1087(4) -0.1605(2) 0.33313(15) 0.0566(7) Uani 1 d . . .
H9 H -0.2014 -0.1960 0.3445 0.068 Uiso 1 calc . . R
C18 C -0.1030(3) 0.1470(2) 0.47655(13) 0.0480(6) Uani 1 d . . .
H18 H -0.0013 0.1272 0.4940 0.058 Uiso 1 calc . . R
C8 C 0.0122(4) -0.2148(2) 0.30278(14) 0.0559(7) Uani 1 d . . .
H8 H -0.0017 -0.2876 0.2951 0.067 Uiso 1 calc . . R
C20 C 0.0696(4) 0.3892(2) 0.39046(13) 0.0478(6) Uani 1 d . . .
C17 C -0.2340(4) 0.1409(3) 0.51600(14) 0.0552(7) Uani 1 d . . .
H17 H -0.2207 0.1163 0.5602 0.066 Uiso 1 calc . . R
C15 C -0.4051(3) 0.2060(3) 0.42461(15) 0.0571(7) Uani 1 d . . .
H15 H -0.5068 0.2259 0.4072 0.068 Uiso 1 calc . . R
C16 C -0.3837(3) 0.1712(2) 0.49023(15) 0.0523(7) Uani 1 d . . .
C14 C -0.2747(3) 0.2114(2) 0.38447(14) 0.0508(7) Uani 1 d . . .
H14 H -0.2884 0.2342 0.3399 0.061 Uiso 1 calc . . R
C5 C 0.5417(4) -0.0314(3) 0.21402(18) 0.0661(9) Uani 1 d . . .
H5 H 0.6140 -0.0746 0.1926 0.079 Uiso 1 calc . . R
C22 C -0.1052(5) 0.5416(3) 0.39727(18) 0.0729(10) Uani 1 d . . .
H22 H -0.2052 0.5732 0.3882 0.087 Uiso 1 calc . . R
C25 C 0.1923(4) 0.4471(3) 0.42359(16) 0.0633(8) Uani 1 d . . .
H25 H 0.2931 0.4165 0.4324 0.076 Uiso 1 calc . . R
C23 C 0.0148(6) 0.5976(3) 0.43024(18) 0.0828(12) Uani 1 d . . .
H23 H -0.0038 0.6675 0.4439 0.099 Uiso 1 calc . . R
C24 C 0.1628(6) 0.5524(3) 0.44367(18) 0.0796(12) Uani 1 d . . .
H24 H 0.2441 0.5917 0.4662 0.096 Uiso 1 calc . . R
C26 C -0.5247(5) 0.1678(4) 0.5329(2) 0.0807(11) Uani 1 d . . .
F2 F -0.5151(4) 0.0961(4) 0.57938(19) 0.1775(19) Uani 1 d . . .
F3 F -0.6574(3) 0.1446(5) 0.50172(18) 0.188(2) Uani 1 d . . .
F1 F -0.5494(6) 0.2535(4) 0.5624(3) 0.236(3) Uani 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
N1 C1 1.379(3) . ?
N1 C19 1.314(3) . ?
C1 C12 1.373(3) . ?
C1 C2 1.431(3) . ?
C7 N3 1.359(3) . ?
C7 C11 1.422(3) . ?
C7 C6 1.469(4) . ?
C12 N4 1.392(3) . ?
C12 C11 1.436(3) . ?
N4 C13 1.442(3) . ?
N4 C19 1.383(3) . ?
N2 C6 1.354(3) . ?
N2 C5 1.324(4) . ?
N3 C8 1.318(4) . ?
C2 C6 1.410(4) . ?
C2 C3 1.398(4) . ?
C11 C10 1.406(4) . ?
C13 C18 1.375(3) . ?
C13 C14 1.375(4) . ?
C10 C9 1.372(4) . ?
C21 C20 1.383(4) . ?
C21 C22 1.391(4) . ?
C19 C20 1.480(3) . ?
C3 C4 1.363(4) . ?
C4 C5 1.395(4) . ?
C9 C8 1.382(4) . ?
C18 C17 1.383(4) . ?
C20 C25 1.387(4) . ?
C17 C16 1.373(4) . ?
C15 C16 1.376(4) . ?
C15 C14 1.387(4) . ?
C16 C26 1.489(4) . ?
C22 C23 1.357(6) . ?
C25 C24 1.402(5) . ?
C23 C24 1.368(6) . ?
C26 F2 1.286(5) . ?
C26 F3 1.270(5) . ?
C26 F1 1.243(5) . ?

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
C19 N1 C1 105.0(2) . . ?
N1 C1 C2 126.0(2) . . ?
C12 C1 N1 111.4(2) . . ?
C12 C1 C2 122.5(2) . . ?
N3 C7 C11 121.9(2) . . ?
N3 C7 C6 116.9(2) . . ?
C11 C7 C6 121.2(2) . . ?
C1 C12 N4 105.0(2) . . ?
C1 C12 C11 122.5(2) . . ?
N4 C12 C11 132.5(2) . . ?
C12 N4 C13 127.0(2) . . ?
C19 N4 C12 106.3(2) . . ?
C19 N4 C13 125.6(2) . . ?
C5 N2 C6 117.1(3) . . ?
C8 N3 C7 117.8(2) . . ?
C6 C2 C1 117.2(2) . . ?
C3 C2 C1 123.6(2) . . ?
C3 C2 C6 119.2(2) . . ?
C7 C11 C12 116.2(2) . . ?
C10 C11 C7 117.7(2) . . ?
C10 C11 C12 126.1(2) . . ?
N2 C6 C7 118.1(2) . . ?
N2 C6 C2 121.7(2) . . ?
C2 C6 C7 120.2(2) . . ?
C18 C13 N4 119.4(2) . . ?
C14 C13 N4 119.5(2) . . ?
C14 C13 C18 121.1(2) . . ?
C9 C10 C11 119.1(3) . . ?
C20 C21 C22 120.4(3) . . ?
N1 C19 N4 112.2(2) . . ?
N1 C19 C20 122.5(2) . . ?
N4 C19 C20 125.3(2) . . ?
C4 C3 C2 118.5(3) . . ?
C3 C4 C5 118.5(3) . . ?
C10 C9 C8 118.9(3) . . ?
C13 C18 C17 119.2(3) . . ?
N3 C8 C9 124.5(3) . . ?
C21 C20 C19 122.3(3) . . ?
C21 C20 C25 119.4(3) . . ?
C25 C20 C19 118.1(3) . . ?
C16 C17 C18 120.2(3) . . ?
C16 C15 C14 119.8(3) . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 C26 120.6(3) . . ?
C15 C16 C26 119.0(3) . . ?
C13 C14 C15 119.3(3) . . ?
N2 C5 C4 124.9(3) . . ?
C23 C22 C21 119.9(4) . . ?
C20 C25 C24 119.3(4) . . ?
C22 C23 C24 120.7(3) . . ?
C23 C24 C25 120.2(4) . . ?
F2 C26 C16 114.2(4) . . ?
F3 C26 C16 115.0(3) . . ?
F3 C26 F2 101.9(4) . . ?
F1 C26 C16 113.7(4) . . ?
F1 C26 F2 105.6(4) . . ?
F1 C26 F3 105.3(5) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21 N3 0.93 2.89 3.483(4) 122.9 2
C15 H15 N1 0.93 2.55 3.462(4) 166.1 1_455
C5 H5 N1 0.93 2.46 3.341(4) 157.5 2_645

_olex2_date_sample_data_collection 2016-10-08
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.545
_oxdiff_exptl_absorpt_empirical_full_min 0.858
####################################################################### 
# 
# 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_rm_am_pcf3
_database_code_depnum_ccdc_archive 'CCDC 1535217'
_audit_update_record             
;
2017-02-28 deposited with the CCDC.
2017-07-28 downloaded from the CCDC.
;
_audit_creation_date             2016-10-18
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C25 H16 N4'
_chemical_formula_sum            'C25 H16 N4'
_chemical_formula_weight         372.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C50 H32 N8'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.8714(8)
_cell_length_b                   10.1323(10)
_cell_length_c                   11.8936(11)
_cell_angle_alpha                100.266(8)
_cell_angle_beta                 110.428(8)
_cell_angle_gamma                102.530(8)
_cell_volume                     939.55(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.7830
_cell_measurement_theta_min      2.1270
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.565
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.38.43i (Rigaku Oxford Diffraction, 2015) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             388
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -13 8 0.2001
-12 1 9 0.0968
-10 5 -5 0.1324
12 -1 -11 0.0575
9 -8 7 0.1293
-3 -1 16 0.0964
5 0 -16 0.0779
12 -7 -8 0.1253
-3 0 -13 0.0977
0 -12 -3 0.1908
-2 12 -12 0.1511
4 -1 13 0.0866
-7 -9 11 0.1468
-9 -6 2 0.1462
-1 -8 15 0.1460
7 0 8 0.0818
10 0 3 0.0707
-11 8 -2 0.1316
-11 8 10 0.1592
-3 13 -9 0.1623
-1 13 1 0.2131
7 9 -10 0.1468

_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.161
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -13.0000 8.0000 -0.2310 0.8320 -0.4623
-12.0000 1.0000 9.0000 -0.9842 0.0564 0.0476
-10.0000 5.0000 -5.0000 -0.6050 -0.0076 0.8079
12.0000 -1.0000 -11.0000 1.0171 -0.0155 0.0740
9.0000 -8.0000 7.0000 0.4955 0.2167 -0.8859
-3.0000 -1.0000 16.0000 -0.4752 -0.1744 -0.8266
5.0000 0.0000 -16.0000 0.6126 0.1964 0.7259
12.0000 -7.0000 -8.0000 0.9542 0.3706 -0.1201
-3.0000 -0.0000 -13.0000 0.0043 0.3452 0.9387
-0.0000 -12.0000 -3.0000 0.0221 0.9565 0.1591
-2.0000 12.0000 -12.0000 0.0850 -0.5966 0.8518
4.0000 -1.0000 13.0000 0.0633 -0.2969 -0.9901
-7.0000 -9.0000 11.0000 -0.6905 0.6299 -0.3405
-9.0000 -6.0000 2.0000 -0.6753 0.6431 0.3114
-1.0000 -8.0000 15.0000 -0.3348 0.3157 -0.8782
7.0000 0.0000 8.0000 0.3574 -0.3479 -0.8323
10.0000 0.0000 3.0000 0.6493 -0.3243 -0.6765
-11.0000 8.0000 -2.0000 -0.7175 -0.2666 0.6807
-11.0000 8.0000 10.0000 -0.9149 -0.5124 -0.0490
-3.0000 13.0000 -9.0000 -0.0320 -0.7064 0.7208
-1.0000 13.0000 1.0000 -0.0568 -0.9638 0.0139
7.0000 9.0000 -10.0000 0.6740 -0.6504 0.2797

_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5698
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         1.90
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  64.00   1.00    7.50    --   26.84 -77.00 -30.00  115
  2  ω     29.00 110.00   1.00    7.50    --   26.84  77.00-180.00   81
  3  ω     35.00 118.00   1.00    7.50    --   26.84 178.00   0.00   83
  4  ω    -49.00  60.00   1.00    7.50    --   26.84 -77.00  90.00  109
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0698668000
_diffrn_orient_matrix_UB_12      0.0022681000
_diffrn_orient_matrix_UB_13      -0.0164558000
_diffrn_orient_matrix_UB_21      -0.0262853000
_diffrn_orient_matrix_UB_22      -0.0745858000
_diffrn_orient_matrix_UB_23      -0.0204879000
_diffrn_orient_matrix_UB_31      -0.0494128000
_diffrn_orient_matrix_UB_32      0.0019432000
_diffrn_orient_matrix_UB_33      -0.0608073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2760
_reflns_number_total             4043
_reflns_odcompleteness_completeness 98.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43i (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4043
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0616P)²+0.3348P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1776
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C18(H18), C3(H3), C9(H9), C8(H8), C14(H14), C25(H25), C15(H15),
 C16(H16), C23(H23), C22(H22), C21(H21), C17(H17), C4(H4), C24(H24), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
N3 N 0.0573(2) 0.8605(2) 0.63039(16) 0.0430(4) Uani 1 d . . .
C2 C 0.1899(3) 0.7222(3) 0.3954(2) 0.0466(5) Uani 1 d . . .
C12 C 0.0305(3) 0.7597(2) 0.52353(19) 0.0415(5) Uani 1 d . . .
N4 N 0.2877(2) 0.9224(2) 0.58994(18) 0.0482(5) Uani 1 d . . .
C7 C -0.0893(3) 0.5532(2) 0.3460(2) 0.0453(5) Uani 1 d . . .
C11 C -0.1052(3) 0.6329(2) 0.4498(2) 0.0423(5) Uani 1 d . . .
C1 C 0.1728(3) 0.8010(2) 0.5007(2) 0.0436(5) Uani 1 d . . .
N2 N -0.2071(3) 0.4290(2) 0.27147(19) 0.0558(5) Uani 1 d . . .
C20 C 0.2895(3) 1.0779(2) 0.7765(2) 0.0446(5) Uani 1 d . . .
C6 C 0.0566(3) 0.6001(3) 0.3168(2) 0.0491(6) Uani 1 d . . .
C13 C -0.0447(3) 0.8630(2) 0.7011(2) 0.0417(5) Uani 1 d . . .
C10 C -0.2475(3) 0.5808(3) 0.4730(2) 0.0548(6) Uani 1 d . . .
H10 H -0.2622 0.6304 0.5400 0.066 Uiso 1 calc . . R
C19 C 0.2145(3) 0.9541(2) 0.6657(2) 0.0445(5) Uani 1 d . . .
C18 C -0.0012(3) 0.8173(3) 0.8069(2) 0.0530(6) Uani 1 d . . .
H18 H 0.0887 0.7803 0.8294 0.064 Uiso 1 calc . . R
C3 C 0.3324(3) 0.7597(3) 0.3690(3) 0.0587(7) Uani 1 d . . .
H3 H 0.4225 0.8393 0.4201 0.070 Uiso 1 calc . . R
C9 C -0.3646(3) 0.4562(3) 0.3962(2) 0.0603(7) Uani 1 d . . .
H9 H -0.4607 0.4204 0.4094 0.072 Uiso 1 calc . . R
C8 C -0.3374(3) 0.3845(3) 0.2984(2) 0.0589(7) Uani 1 d . . .
H8 H -0.4170 0.2987 0.2481 0.071 Uiso 1 calc . . R
N1 N 0.0592(3) 0.5217(3) 0.2125(2) 0.0732(7) Uani 1 d . . .
C14 C -0.1816(3) 0.9132(3) 0.6642(2) 0.0551(6) Uani 1 d . . .
H14 H -0.2113 0.9422 0.5917 0.066 Uiso 1 calc . . R
C25 C 0.4471(3) 1.0975(3) 0.8675(2) 0.0568(7) Uani 1 d . . .
H25 H 0.5031 1.0307 0.8607 0.068 Uiso 1 calc . . R
C15 C -0.2742(3) 0.9199(3) 0.7360(3) 0.0648(7) Uani 1 d . . .
H15 H -0.3680 0.9519 0.7113 0.078 Uiso 1 calc . . R
C16 C -0.2276(4) 0.8790(3) 0.8442(3) 0.0635(7) Uani 1 d . . .
H16 H -0.2878 0.8867 0.8940 0.076 Uiso 1 calc . . R
C23 C 0.4403(4) 1.3145(3) 0.9802(2) 0.0623(7) Uani 1 d . . .
H23 H 0.4912 1.3940 1.0484 0.075 Uiso 1 calc . . R
C22 C 0.2832(4) 1.2964(3) 0.8910(2) 0.0622(7) Uani 1 d . . .
H22 H 0.2277 1.3633 0.8987 0.075 Uiso 1 calc . . R
C21 C 0.2076(3) 1.1773(3) 0.7893(2) 0.0571(7) Uani 1 d . . .
H21 H 0.1008 1.1645 0.7293 0.068 Uiso 1 calc . . R
C17 C -0.0930(4) 0.8271(3) 0.8791(3) 0.0637(7) Uani 1 d . . .
H17 H -0.0635 0.7984 0.9518 0.076 Uiso 1 calc . . R
C4 C 0.3365(4) 0.6770(3) 0.2665(3) 0.0769(9) Uani 1 d . . .
H4 H 0.4307 0.6974 0.2476 0.092 Uiso 1 calc . . R
C24 C 0.5220(3) 1.2166(3) 0.9690(2) 0.0647(7) Uani 1 d . . .
H24 H 0.6284 1.2296 1.0297 0.078 Uiso 1 calc . . R
C5 C 0.1965(5) 0.5620(4) 0.1916(3) 0.0904(11) Uani 1 d . . .
H5 H 0.1996 0.5088 0.1206 0.109 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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
N3 C12 1.391(3) . ?
N3 C13 1.435(3) . ?
N3 C19 1.377(3) . ?
C2 C1 1.435(3) . ?
C2 C6 1.409(3) . ?
C2 C3 1.397(3) . ?
C12 C11 1.435(3) . ?
C12 C1 1.375(3) . ?
N4 C1 1.383(3) . ?
N4 C19 1.317(3) . ?
C7 C11 1.418(3) . ?
C7 N2 1.359(3) . ?
C7 C6 1.458(3) . ?
C11 C10 1.397(3) . ?
N2 C8 1.314(3) . ?
C20 C19 1.479(3) . ?
C20 C25 1.383(3) . ?
C20 C21 1.381(3) . ?
C6 N1 1.359(3) . ?
C13 C18 1.376(3) . ?
C13 C14 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.365(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.380(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.367(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.382(4) . ?
C8 H8 0.9300 . ?
N1 C5 1.321(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.389(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.375(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.371(4) . ?
C23 H23 0.9300 . ?
C23 C22 1.374(4) . ?
C23 C24 1.364(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.390(4) . ?
C21 H21 0.9300 . ?
C17 H17 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.387(5) . ?
C24 H24 0.9300 . ?
C5 H5 0.9300 . ?

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
C12 N3 C13 128.84(18) . . ?
C19 N3 C12 106.11(18) . . ?
C19 N3 C13 124.72(18) . . ?
C6 C2 C1 117.6(2) . . ?
C3 C2 C1 123.2(2) . . ?
C3 C2 C6 119.2(2) . . ?
N3 C12 C11 131.5(2) . . ?
C1 C12 N3 105.19(19) . . ?
C1 C12 C11 123.3(2) . . ?
C19 N4 C1 104.38(19) . . ?
C11 C7 C6 121.1(2) . . ?
N2 C7 C11 121.5(2) . . ?
N2 C7 C6 117.3(2) . . ?
C7 C11 C12 116.0(2) . . ?
C10 C11 C12 125.9(2) . . ?
C10 C11 C7 118.0(2) . . ?
C12 C1 C2 121.2(2) . . ?
C12 C1 N4 111.41(19) . . ?
N4 C1 C2 127.4(2) . . ?
C8 N2 C7 117.8(2) . . ?
C25 C20 C19 119.7(2) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 C25 119.0(2) . . ?
C2 C6 C7 120.5(2) . . ?
N1 C6 C2 121.7(2) . . ?
N1 C6 C7 117.8(2) . . ?
C18 C13 N3 118.8(2) . . ?
C18 C13 C14 121.0(2) . . ?
C14 C13 N3 120.1(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 C11 119.3(2) . . ?
C9 C10 H10 120.3 . . ?
N3 C19 C20 122.7(2) . . ?
N4 C19 N3 112.9(2) . . ?
N4 C19 C20 124.4(2) . . ?
C13 C18 H18 120.5 . . ?
C13 C18 C17 119.0(2) . . ?
C17 C18 H18 120.5 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C10 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C8 C9 H9 120.6 . . ?
N2 C8 C9 124.5(2) . . ?
N2 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
C5 N1 C6 116.7(3) . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.5(2) . . ?
C17 C16 H16 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.3(3) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C21 C22 H22 120.2 . . ?
C20 C21 C22 120.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C3 C4 H4 120.9 . . ?
C3 C4 C5 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C25 C24 H24 119.9 . . ?
C23 C24 C25 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
N1 C5 C4 125.5(3) . . ?
N1 C5 H5 117.2 . . ?
C4 C5 H5 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 C12 C11 C7 -179.2(2) . . . . ?
N3 C12 C11 C10 -0.7(4) . . . . ?
N3 C12 C1 C2 -179.23(19) . . . . ?
N3 C12 C1 N4 0.7(2) . . . . ?
N3 C13 C18 C17 176.3(2) . . . . ?
N3 C13 C14 C15 -177.5(2) . . . . ?
C2 C6 N1 C5 3.1(4) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C12 N3 C13 C18 97.8(3) . . . . ?
C12 N3 C13 C14 -83.4(3) . . . . ?
C12 N3 C19 N4 0.9(2) . . . . ?
C12 N3 C19 C20 179.94(19) . . . . ?
C12 C11 C10 C9 -178.3(2) . . . . ?
C7 C11 C10 C9 0.2(3) . . . . ?
C7 N2 C8 C9 1.1(4) . . . . ?
C7 C6 N1 C5 -176.5(3) . . . . ?
C11 C12 C1 C2 3.7(3) . . . . ?
C11 C12 C1 N4 -176.37(19) . . . . ?
C11 C7 N2 C8 0.1(3) . . . . ?
C11 C7 C6 C2 3.5(3) . . . . ?
C11 C7 C6 N1 -176.9(2) . . . . ?
C11 C10 C9 C8 0.8(4) . . . . ?
C1 C2 C6 C7 -2.8(3) . . . . ?
C1 C2 C6 N1 177.6(2) . . . . ?
C1 C2 C3 C4 179.7(2) . . . . ?
C1 C12 C11 C7 -2.9(3) . . . . ?
C1 C12 C11 C10 175.6(2) . . . . ?
C1 N4 C19 N3 -0.4(2) . . . . ?
C1 N4 C19 C20 -179.5(2) . . . . ?
N2 C7 C11 C12 178.0(2) . . . . ?
N2 C7 C11 C10 -0.7(3) . . . . ?
N2 C7 C6 C2 -175.2(2) . . . . ?
N2 C7 C6 N1 4.4(3) . . . . ?
C20 C25 C24 C23 0.5(4) . . . . ?
C6 C2 C1 C12 -0.7(3) . . . . ?
C6 C2 C1 N4 179.4(2) . . . . ?
C6 C2 C3 C4 0.7(4) . . . . ?
C6 C7 C11 C12 -0.6(3) . . . . ?
C6 C7 C11 C10 -179.3(2) . . . . ?
C6 C7 N2 C8 178.7(2) . . . . ?
C6 N1 C5 C4 -0.2(5) . . . . ?
C13 N3 C12 C11 2.3(4) . . . . ?
C13 N3 C12 C1 -174.5(2) . . . . ?
C13 N3 C19 N4 174.76(19) . . . . ?
C13 N3 C19 C20 -6.2(3) . . . . ?
C13 C18 C17 C16 1.3(4) . . . . ?
C13 C14 C15 C16 1.1(4) . . . . ?
C10 C9 C8 N2 -1.5(4) . . . . ?
C19 N3 C12 C11 175.8(2) . . . . ?
C19 N3 C12 C1 -0.9(2) . . . . ?
C19 N3 C13 C18 -74.6(3) . . . . ?
C19 N3 C13 C14 104.1(3) . . . . ?
C19 N4 C1 C2 179.7(2) . . . . ?
C19 N4 C1 C12 -0.2(2) . . . . ?
C19 C20 C25 C24 177.1(2) . . . . ?
C19 C20 C21 C22 -177.0(2) . . . . ?
C18 C13 C14 C15 1.2(4) . . . . ?
C3 C2 C1 C12 -179.7(2) . . . . ?
C3 C2 C1 N4 0.4(4) . . . . ?
C3 C2 C6 C7 176.3(2) . . . . ?
C3 C2 C6 N1 -3.3(4) . . . . ?
C3 C4 C5 N1 -2.3(6) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C14 C15 C16 C17 -2.2(4) . . . . ?
C25 C20 C19 N3 125.4(3) . . . . ?
C25 C20 C19 N4 -55.6(3) . . . . ?
C25 C20 C21 C22 1.0(4) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
C23 C22 C21 C20 -0.6(4) . . . . ?
C22 C23 C24 C25 0.0(4) . . . . ?
C21 C20 C19 N3 -56.7(3) . . . . ?
C21 C20 C19 N4 122.3(3) . . . . ?
C21 C20 C25 C24 -0.9(4) . . . . ?
C24 C23 C22 C21 0.1(4) . . . . ?

_olex2_date_sample_data_collection 2016-10-08
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.200
_oxdiff_exptl_absorpt_empirical_full_min 0.808
