# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_sunyou_0612_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1487130'
_audit_update_record             
;
2016-06-22 deposited with the CCDC.
2016-09-29 downloaded from the CCDC.
;
_audit_creation_date             2016-06-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C17 H20 N4 O2, H2 O'
_chemical_formula_sum            'C17 H22 N4 O3'
_chemical_formula_weight         330.39
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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                   7.1776(19)
_cell_length_b                   9.8366(15)
_cell_length_c                   13.673(6)
_cell_angle_alpha                94.51(2)
_cell_angle_beta                 105.05(3)
_cell_angle_gamma                104.130(18)
_cell_volume                     893.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    687
_cell_measurement_temperature    293.16(13)
_cell_measurement_theta_max      22.2330
_cell_measurement_theta_min      3.6830
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.2205
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6373
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.52
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.16(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  99.00   1.20   12.00    --   22.71  19.00  60.00  110
  2  ω     23.00  61.40   1.20   12.00    --   22.71 -99.00   0.00   32
  3  ω    -13.00  24.20   1.20   12.00    --  -19.35 -99.00-180.00   31
  4  ω     38.00  84.80   1.20   12.00    --   22.71 178.00 -60.00   39
  5  ω    -52.00   2.00   1.20   12.00    --  -19.51 -57.00 120.00   45
  6  ω      4.00  76.00   1.20   12.00    --   22.79  57.00 120.00   60
  7  ω    -35.00  35.80   1.20   12.00    --   22.79 -57.00-120.00   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      -0.0459301000
_diffrn_orient_matrix_UB_12      0.0165316000
_diffrn_orient_matrix_UB_13      0.0377620000
_diffrn_orient_matrix_UB_21      0.0883703000
_diffrn_orient_matrix_UB_22      0.0022010000
_diffrn_orient_matrix_UB_23      0.0391026000
_diffrn_orient_matrix_UB_31      0.0376789000
_diffrn_orient_matrix_UB_32      0.0732799000
_diffrn_orient_matrix_UB_33      -0.0012795000
_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                1886
_reflns_number_total             6373
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.172
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.707
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6373
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1944
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      0.708
_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)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1296
_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. Twinned data refinement
 Scales: 0.5537(9) 0.4463(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C14') \\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C16(0.5) H16A(0.5) H16B(0.5) C17(0.5) H17A(0.5) H17B(0.5)
 H17C(0.5) C14'(0.5) H14C(0.5) H14D(0.5) C15'(0.5) H15D(0.5) H15E(0.5) H15F(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C14'(H14C,H14D)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2A), C1(H1), C2(H2B), C3(H3), C4(H4), C7(H7), C10(H10), C12(H12), C13(H13)
5.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C15'(H15D,H15E,H15F)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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
_atom_site_refinement_flags_adp
O1 O -0.1102(3) 0.53039(16) 0.87397(14) 0.0676(6) Uani 1 d . . . .
O2 O -0.1051(3) 0.17258(16) 0.70433(15) 0.0651(6) Uani 1 d . . . .
H2 H -0.0707 0.2533 0.7358 0.098 Uiso 1 calc . . GR .
N1 N 0.2601(3) 1.0319(2) 1.0291(2) 0.0598(7) Uani 1 d . . . .
N2 N 0.1991(3) 0.54941(19) 0.85614(15) 0.0532(6) Uani 1 d . . . .
H2A H 0.3203 0.6017 0.8692 0.064 Uiso 1 calc . . R .
N3 N 0.1447(3) 0.41355(19) 0.80282(15) 0.0528(6) Uani 1 d . . . .
N4 N 0.1620(4) -0.1819(2) 0.5858(2) 0.0884(9) Uani 1 d . . . .
C1 C 0.2145(4) 0.8574(2) 0.8875(2) 0.0593(8) Uani 1 d . . . .
H1 H 0.2271 0.8374 0.8223 0.071 Uiso 1 calc . . R .
C2 C 0.2701(4) 0.9952(3) 0.9363(2) 0.0662(9) Uani 1 d . . . .
H2B H 0.3178 1.0671 0.9013 0.079 Uiso 1 calc . . R .
C3 C 0.1918(4) 0.9277(3) 1.0781(2) 0.0610(8) Uani 1 d . . . .
H3 H 0.1865 0.9502 1.1445 0.073 Uiso 1 calc . . R .
C4 C 0.1283(4) 0.7860(2) 1.0330(2) 0.0563(8) Uani 1 d . . . .
H4 H 0.0777 0.7156 1.0683 0.068 Uiso 1 calc . . R .
C5 C 0.1405(4) 0.7508(2) 0.9368(2) 0.0431(7) Uani 1 d . . . .
C6 C 0.0632(5) 0.5997(2) 0.8875(2) 0.0481(7) Uani 1 d . . . .
C7 C 0.2883(4) 0.3675(2) 0.78634(19) 0.0542(8) Uani 1 d . . . .
H7 H 0.4191 0.4258 0.8104 0.065 Uiso 1 calc . . R .
C8 C 0.2520(4) 0.2290(2) 0.73197(18) 0.0419(7) Uani 1 d . . . .
C9 C 0.0600(4) 0.1346(3) 0.69438(18) 0.0458(7) Uani 1 d A . . .
C10 C 0.0299(4) 0.0008(2) 0.64581(18) 0.0507(7) Uani 1 d . . . .
H10 H -0.0997 -0.0593 0.6219 0.061 Uiso 1 calc A . R .
C11 C 0.1894(5) -0.0471(3) 0.6315(2) 0.0580(8) Uani 1 d A . . .
C12 C 0.3841(4) 0.0459(3) 0.6694(2) 0.0665(9) Uani 1 d . . . .
H12 H 0.4942 0.0166 0.6622 0.080 Uiso 1 calc A . R .
C13 C 0.4100(4) 0.1795(3) 0.7168(2) 0.0586(8) Uani 1 d A . . .
H13 H 0.5392 0.2403 0.7401 0.070 Uiso 1 calc . . R .
C14 C -0.0386(5) -0.2793(3) 0.5378(3) 0.0911(11) Uani 1 d A . . .
H14A H -0.0345 -0.3405 0.4797 0.109 Uiso 1 calc . . R .
H14B H -0.1321 -0.2248 0.5126 0.109 Uiso 1 calc . . R .
C15 C -0.1106(5) -0.3672(3) 0.6101(3) 0.1130(13) Uani 1 d . . . .
H15A H -0.2393 -0.4319 0.5752 0.169 Uiso 1 calc A . GR .
H15B H -0.1226 -0.3073 0.6657 0.169 Uiso 1 calc . . GR .
H15C H -0.0170 -0.4198 0.6364 0.169 Uiso 1 calc . . GR .
C16 C 0.3170(18) -0.2256(12) 0.5558(10) 0.081(4) Uani 0.50 d A 1 . U
H16A H 0.4057 -0.1461 0.5382 0.097 Uiso 0.50 calc A 1 R .
H16B H 0.2597 -0.2994 0.4966 0.097 Uiso 0.50 calc A 1 R .
C17 C 0.4378(14) -0.2838(9) 0.6508(7) 0.135(4) Uani 0.50 d A 1 . U
H17A H 0.5459 -0.3123 0.6339 0.202 Uiso 0.50 calc A 1 GR .
H17B H 0.3492 -0.3638 0.6664 0.202 Uiso 0.50 calc A 1 GR .
H17C H 0.4912 -0.2104 0.7092 0.202 Uiso 0.50 calc A 1 GR .
C14' C 0.344(2) -0.2540(12) 0.6038(8) 0.084(4) Uani 0.50 d A 2 . U
H14C H 0.4486 -0.2097 0.6668 0.100 Uiso 0.50 calc A 2 R .
H14D H 0.2982 -0.3549 0.6051 0.100 Uiso 0.50 calc A 2 R .
C15' C 0.4108(14) -0.2275(10) 0.5177(7) 0.114(3) Uani 0.50 d A 2 . U
H15D H 0.2989 -0.2586 0.4569 0.172 Uiso 0.50 calc A 2 GR .
H15E H 0.5081 -0.2781 0.5142 0.172 Uiso 0.50 calc A 2 GR .
H15F H 0.4708 -0.1277 0.5229 0.172 Uiso 0.50 calc A 2 GR .
O3 O 0.6043(4) 0.6796(3) 0.9001(3) 0.1329(14) Uani 1 d . . . .
H3A H 0.688(5) 0.643(3) 0.894(3) 0.138(18) Uiso 1 d . . . .
H3B H 0.641(5) 0.763(4) 0.917(3) 0.153(17) Uiso 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
O1 C6 1.222(3) . ?
O2 H2 0.8200 . ?
O2 C9 1.362(3) . ?
N1 C2 1.317(3) . ?
N1 C3 1.332(3) . ?
N2 H2A 0.8600 . ?
N2 N3 1.384(2) . ?
N2 C6 1.342(3) . ?
N3 C7 1.285(3) . ?
N4 C11 1.366(3) . ?
N4 C14 1.469(3) . ?
N4 C16 1.426(12) . ?
N4 C14' 1.609(14) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C1 C5 1.364(3) . ?
C2 H2B 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.393(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.363(3) . ?
C5 C6 1.489(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.430(3) . ?
C8 C9 1.399(3) . ?
C8 C13 1.393(3) . ?
C9 C10 1.367(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.392(3) . ?
C11 C12 1.408(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.366(3) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.475(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.594(14) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14' H14C 0.9700 . ?
C14' H14D 0.9700 . ?
C14' C15' 1.401(14) . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
O3 H3A 0.79(4) . ?
O3 H3B 0.80(3) . ?

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
C9 O2 H2 109.5 . . ?
C2 N1 C3 117.1(2) . . ?
N3 N2 H2A 119.9 . . ?
C6 N2 H2A 119.9 . . ?
C6 N2 N3 120.1(2) . . ?
C7 N3 N2 116.1(2) . . ?
C11 N4 C14 122.2(3) . . ?
C11 N4 C16 122.3(5) . . ?
C11 N4 C14' 121.1(5) . . ?
C14 N4 C14' 115.3(5) . . ?
C16 N4 C14 113.3(5) . . ?
C16 N4 C14' 27.1(6) . . ?
C2 C1 H1 120.7 . . ?
C5 C1 H1 120.7 . . ?
C5 C1 C2 118.6(3) . . ?
N1 C2 C1 124.3(3) . . ?
N1 C2 H2B 117.8 . . ?
C1 C2 H2B 117.8 . . ?
N1 C3 H3 119.0 . . ?
N1 C3 C4 121.9(3) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C1 C5 C6 122.5(2) . . ?
C4 C5 C1 118.2(2) . . ?
C4 C5 C6 119.2(2) . . ?
O1 C6 N2 123.6(2) . . ?
O1 C6 C5 122.7(3) . . ?
N2 C6 C5 113.7(3) . . ?
N3 C7 H7 119.2 . . ?
N3 C7 C8 121.6(3) . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 122.6(3) . . ?
C13 C8 C7 120.9(3) . . ?
C13 C8 C9 116.4(2) . . ?
O2 C9 C8 121.3(2) . . ?
O2 C9 C10 117.2(2) . . ?
C10 C9 C8 121.6(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
N4 C11 C10 121.8(3) . . ?
N4 C11 C12 120.1(3) . . ?
C10 C11 C12 118.1(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.5(3) . . ?
C13 C12 H12 120.3 . . ?
C8 C13 H13 118.4 . . ?
C12 C13 C8 123.1(2) . . ?
C12 C13 H13 118.4 . . ?
N4 C14 H14A 109.2 . . ?
N4 C14 H14B 109.2 . . ?
N4 C14 C15 112.0(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 110.3 . . ?
N4 C16 H16B 110.3 . . ?
N4 C16 C17 107.1(9) . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
N4 C14' H14C 111.5 . . ?
N4 C14' H14D 111.5 . . ?
H14C C14' H14D 109.3 . . ?
C15' C14' N4 101.4(8) . . ?
C15' C14' H14C 111.5 . . ?
C15' C14' H14D 111.5 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
H3A O3 H3B 116(4) . . ?

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
O2 C9 C10 C11 179.6(2) . . . . ?
N1 C3 C4 C5 1.9(4) . . . . ?
N2 N3 C7 C8 -179.9(2) . . . . ?
N3 N2 C6 O1 1.9(4) . . . . ?
N3 N2 C6 C5 -175.7(2) . . . . ?
N3 C7 C8 C9 -0.7(4) . . . . ?
N3 C7 C8 C13 -178.5(3) . . . . ?
N4 C11 C12 C13 -178.7(3) . . . . ?
C1 C5 C6 O1 -119.0(3) . . . . ?
C1 C5 C6 N2 58.6(3) . . . . ?
C2 N1 C3 C4 -1.7(4) . . . . ?
C2 C1 C5 C4 -1.1(4) . . . . ?
C2 C1 C5 C6 175.6(3) . . . . ?
C3 N1 C2 C1 0.2(4) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
C3 C4 C5 C6 -177.1(2) . . . . ?
C4 C5 C6 O1 57.6(4) . . . . ?
C4 C5 C6 N2 -124.8(3) . . . . ?
C5 C1 C2 N1 1.2(4) . . . . ?
C6 N2 N3 C7 -172.0(3) . . . . ?
C7 C8 C9 O2 2.6(4) . . . . ?
C7 C8 C9 C10 -177.6(2) . . . . ?
C7 C8 C13 C12 177.0(2) . . . . ?
C8 C9 C10 C11 -0.1(4) . . . . ?
C9 C8 C13 C12 -0.9(4) . . . . ?
C9 C10 C11 N4 178.1(3) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C11 N4 C14 C15 -91.7(3) . . . . ?
C11 N4 C16 C17 90.0(8) . . . . ?
C11 N4 C14' C15' -96.3(8) . . . . ?
C11 C12 C13 C8 1.3(4) . . . . ?
C13 C8 C9 O2 -179.4(2) . . . . ?
C13 C8 C9 C10 0.3(4) . . . . ?
C14 N4 C11 C10 7.4(4) . . . . ?
C14 N4 C11 C12 -175.1(3) . . . . ?
C14 N4 C16 C17 -106.3(7) . . . . ?
C14 N4 C14' C15' 97.0(8) . . . . ?
C16 N4 C11 C10 169.7(7) . . . . ?
C16 N4 C11 C12 -12.8(8) . . . . ?
C16 N4 C14 C15 104.6(6) . . . . ?
C16 N4 C14' C15' 4.9(13) . . . . ?
C14' N4 C11 C10 -158.4(5) . . . . ?
C14' N4 C11 C12 19.1(6) . . . . ?
C14' N4 C14 C15 74.9(5) . . . . ?
C14' N4 C16 C17 -5.9(13) . . . . ?

_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 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.531
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5537(9) 5542 1792 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4463(9) 5527 1792 nmt -1.0005 -0.0003 0.0001 0.6696 1.0004 0.0010 -0.1391
-0.4128 -1.0004

_twin_special_details            
;
Component 2 rotated by 179.9721° 
 around [-0.00 0.98 -0.20] (reciprocal) or [0.32 0.95 0.00] (direct)
;
