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# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_h11_p01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H46 Cu F2 N6 O17'
_chemical_formula_weight         912.31

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3756(4)
_cell_length_b                   9.5789(5)
_cell_length_c                   11.1998(5)
_cell_angle_alpha                87.464(2)
_cell_angle_beta                 80.669(2)
_cell_angle_gamma                86.225(2)
_cell_volume                     989.79(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.01

_exptl_crystal_description       irregular
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             475
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6772
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_process_details   'multi-scan, Sheldrick, G. M. (2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30824
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0107
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3459
_reflns_number_gt                3306
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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 > 2σ(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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0686P)²+0.7540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     314
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.0000 0.03923(16) Uani 1 2 d S . .
F1 F 0.36939(13) 0.09506(14) -0.43537(12) 0.0391(3) Uani 1 1 d . . .
N1 N -0.16135(18) 0.37375(17) -0.43343(15) 0.0267(4) Uani 1 1 d . . .
N2 N 0.23969(18) 0.07688(18) -0.63626(15) 0.0283(4) Uani 1 1 d . . .
O1 O 0.36840(18) 0.41749(19) 0.14316(16) 0.0457(4) Uani 1 1 d . . .
O3 O 0.05373(18) 0.3939(2) -0.14444(16) 0.0476(5) Uani 1 1 d . . .
O2 O 0.18664(18) 0.4374(2) 0.04121(16) 0.0494(5) Uani 1 1 d . . .
C4 C -0.0245(2) 0.3062(2) -0.43718(18) 0.0247(4) Uani 1 1 d . . .
C6 C 0.1835(2) 0.2437(2) -0.34031(19) 0.0302(4) Uani 1 1 d . . .
H6 H 0.2334 0.2478 -0.2754 0.036 Uiso 1 1 calc R . .
C5 C 0.0472(2) 0.3146(2) -0.33714(18) 0.0266(4) Uani 1 1 d . . .
C8 C 0.1742(2) 0.1607(2) -0.54160(18) 0.0260(4) Uani 1 1 d . . .
C9 C 0.0407(2) 0.2318(2) -0.53891(18) 0.0267(4) Uani 1 1 d . . .
H9 H -0.0067 0.2304 -0.6056 0.032 Uiso 1 1 calc R . .
N3 N 0.3682(2) -0.0375(2) -0.86198(18) 0.0370(4) Uani 1 1 d . . .
O6 O 0.12109(19) 0.71739(19) -0.12973(18) 0.0487(5) Uani 1 1 d D . .
C7 C 0.2420(2) 0.1694(2) -0.43808(19) 0.0285(4) Uani 1 1 d . . .
C2 C -0.1574(2) 0.4580(2) -0.23494(19) 0.0290(4) Uani 1 1 d . . .
O5 O 0.3013(3) 0.1629(2) 0.96469(19) 0.0569(5) Uani 1 1 d . . .
C3 C -0.2203(2) 0.4465(2) -0.33598(19) 0.0288(4) Uani 1 1 d . . .
H3 H -0.3106 0.4925 -0.3372 0.035 Uiso 1 1 calc R . .
C1 C -0.0175(2) 0.3918(2) -0.23137(19) 0.0305(4) Uani 1 1 d . . .
C16 C 0.3866(2) 0.1106(3) -0.6936(2) 0.0355(5) Uani 1 1 d . . .
H16A H 0.4441 0.1273 -0.6316 0.043 Uiso 1 1 calc R . .
H16B H 0.3815 0.1953 -0.7439 0.043 Uiso 1 1 calc R . .
C19 C 0.2436(2) 0.4610(2) 0.1331(2) 0.0338(5) Uani 1 1 d . . .
C10 C -0.2379(2) 0.3668(2) -0.53614(19) 0.0305(4) Uani 1 1 d . . .
H10 H -0.2026 0.4252 -0.6076 0.037 Uiso 1 1 calc R . .
O4 O 0.5928(3) 0.2511(3) 0.0162(3) 0.0765(8) Uani 1 1 d . . .
C12 C -0.2922(2) 0.2295(2) -0.5609(2) 0.0384(5) Uani 1 1 d . . .
H12A H -0.2872 0.2054 -0.6447 0.046 Uiso 1 1 calc R . .
H12B H -0.2770 0.1509 -0.5058 0.046 Uiso 1 1 calc R . .
C13 C 0.1500(2) 0.0486(2) -0.7269(2) 0.0342(5) Uani 1 1 d . . .
H13A H 0.1389 0.1315 -0.7782 0.041 Uiso 1 1 calc R . .
H13B H 0.0546 0.0246 -0.6870 0.041 Uiso 1 1 calc R . .
C11 C -0.3964(3) 0.3462(3) -0.5144(2) 0.0434(6) Uani 1 1 d . . .
H11A H -0.4445 0.3384 -0.4311 0.052 Uiso 1 1 calc R . .
H11B H -0.4547 0.3929 -0.5700 0.052 Uiso 1 1 calc R . .
C14 C 0.2208(3) -0.0712(3) -0.8030(2) 0.0390(5) Uani 1 1 d . . .
H14A H 0.2265 -0.1553 -0.7521 0.047 Uiso 1 1 calc R . .
H14B H 0.1626 -0.0887 -0.8642 0.047 Uiso 1 1 calc R . .
C15 C 0.4584(3) -0.0083(3) -0.7704(2) 0.0414(5) Uani 1 1 d . . .
H15A H 0.5535 0.0167 -0.8103 0.050 Uiso 1 1 calc R . .
H15B H 0.4704 -0.0914 -0.7194 0.050 Uiso 1 1 calc R . .
O8 O 0.450(2) 0.3774(19) 0.7898(17) 0.101(6) Uani 0.25 1 d P . .
O7 O 0.1520(2) 0.9093(4) -0.1302(2) 0.0845(9) Uani 1 1 d . . .
O9 O 0.0842(5) 1.0380(5) -0.0942(5) 0.0708(12) Uani 0.50 1 d P . .
O8A O 0.4025(6) 0.4489(6) 0.7755(5) 0.0807(14) Uani 0.75 1 d P . .
HW6 H 0.227(3) 0.121(3) 0.949(2) 0.030(6) Uiso 1 1 d . . .
HA H 0.520(5) 0.311(4) 0.037(4) 0.087(12) Uiso 1 1 d . . .
HB H 0.660(5) 0.248(5) 0.046(4) 0.090(15) Uiso 1 1 d . . .
H5B H 0.259(5) 0.240(5) 0.987(4) 0.103(15) Uiso 1 1 d . . .
H3A H 0.361(3) 0.031(3) -0.906(3) 0.041(7) Uiso 1 1 d . . .
H3B H 0.402(3) -0.106(3) -0.902(3) 0.049(8) Uiso 1 1 d . . .
H6A H 0.102(3) 0.7980(16) -0.0812(19) 0.027(6) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Cu1 O3 1.9279(15) . ?
Cu1 O3 1.9279(15) 2_565 ?
Cu1 O2 1.9322(17) 2_565 ?
Cu1 O2 1.9322(17) . ?
F1 C7 1.354(2) . ?
N1 C3 1.343(3) . ?
N1 C4 1.394(3) . ?
N1 C10 1.457(3) . ?
N2 C8 1.395(3) . ?
N2 C13 1.463(3) . ?
N2 C16 1.473(3) . ?
O1 C19 1.237(3) . ?
O3 C1 1.268(3) . ?
O2 C19 1.269(3) . ?
C4 C9 1.403(3) . ?
C4 C5 1.405(3) . ?
C6 C7 1.352(3) . ?
C6 C5 1.403(3) . ?
C6 H6 0.9300 . ?
C5 C1 1.451(3) . ?
C8 C9 1.382(3) . ?
C8 C7 1.418(3) . ?
C9 H9 0.9300 . ?
N3 C15 1.478(3) . ?
N3 C14 1.481(3) . ?
N3 H3A 0.81(3) . ?
N3 H3B 0.83(3) . ?
O6 H6A 0.954(2) . ?
C2 C3 1.370(3) . ?
C2 C1 1.424(3) . ?
C2 C19 1.501(3) 2_565 ?
O5 HW6 0.88(3) . ?
O5 H5B 0.84(5) . ?
C3 H3 0.9300 . ?
C16 C15 1.512(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C19 C2 1.501(3) 2_565 ?
C10 C11 1.492(3) . ?
C10 C12 1.495(3) . ?
C10 H10 0.9800 . ?
O4 HA 0.87(5) . ?
O4 HB 0.76(5) . ?
C12 C11 1.490(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.512(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
O8 O8A 0.815(18) . ?
O7 O9 1.395(5) . ?
O7 H6A 1.26(2) . ?

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
O3 Cu1 O3 180.00(6) . 2_565 ?
O3 Cu1 O2 93.19(7) . 2_565 ?
O3 Cu1 O2 86.81(7) 2_565 2_565 ?
O3 Cu1 O2 86.81(7) . . ?
O3 Cu1 O2 93.19(7) 2_565 . ?
O2 Cu1 O2 180.00(10) 2_565 . ?
C3 N1 C4 119.65(17) . . ?
C3 N1 C10 120.66(17) . . ?
C4 N1 C10 119.68(17) . . ?
C8 N2 C13 116.26(16) . . ?
C8 N2 C16 116.47(17) . . ?
C13 N2 C16 111.27(16) . . ?
C1 O3 Cu1 126.19(14) . . ?
C19 O2 Cu1 130.38(14) . . ?
N1 C4 C9 120.77(18) . . ?
N1 C4 C5 118.61(17) . . ?
C9 C4 C5 120.62(18) . . ?
C7 C6 C5 119.79(19) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C5 C4 118.35(18) . . ?
C6 C5 C1 120.02(18) . . ?
C4 C5 C1 121.62(18) . . ?
C9 C8 N2 123.69(18) . . ?
C9 C8 C7 116.68(18) . . ?
N2 C8 C7 119.54(18) . . ?
C8 C9 C4 121.06(18) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C15 N3 C14 110.60(18) . . ?
C15 N3 H3A 110(2) . . ?
C14 N3 H3A 108(2) . . ?
C15 N3 H3B 112(2) . . ?
C14 N3 H3B 106(2) . . ?
H3A N3 H3B 110(3) . . ?
C6 C7 F1 118.42(18) . . ?
C6 C7 C8 123.46(18) . . ?
F1 C7 C8 118.07(17) . . ?
C3 C2 C1 119.03(18) . . ?
C3 C2 C19 116.85(18) . 2_565 ?
C1 C2 C19 124.11(19) . 2_565 ?
HW6 O5 H5B 99(4) . . ?
N1 C3 C2 124.87(19) . . ?
N1 C3 H3 117.6 . . ?
C2 C3 H3 117.6 . . ?
O3 C1 C2 125.94(19) . . ?
O3 C1 C5 117.87(19) . . ?
C2 C1 C5 116.19(18) . . ?
N2 C16 C15 110.52(19) . . ?
N2 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
O1 C19 O2 122.19(19) . . ?
O1 C19 C2 118.1(2) . 2_565 ?
O2 C19 C2 119.69(19) . 2_565 ?
N1 C10 C11 119.59(19) . . ?
N1 C10 C12 118.23(18) . . ?
C11 C10 C12 59.84(15) . . ?
N1 C10 H10 115.9 . . ?
C11 C10 H10 115.9 . . ?
C12 C10 H10 115.9 . . ?
HA O4 HB 122(4) . . ?
C11 C12 C10 59.98(15) . . ?
C11 C12 H12A 117.8 . . ?
C10 C12 H12A 117.8 . . ?
C11 C12 H12B 117.8 . . ?
C10 C12 H12B 117.8 . . ?
H12A C12 H12B 114.9 . . ?
N2 C13 C14 109.47(18) . . ?
N2 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N2 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C12 C11 C10 60.18(15) . . ?
C12 C11 H11A 117.8 . . ?
C10 C11 H11A 117.8 . . ?
C12 C11 H11B 117.8 . . ?
C10 C11 H11B 117.8 . . ?
H11A C11 H11B 114.9 . . ?
N3 C14 C13 110.39(19) . . ?
N3 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N3 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
N3 C15 C16 109.63(19) . . ?
N3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O9 O7 H6A 119.4(7) . . ?

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 Cu1 O3 C1 6.1(2) 2_565 . . . ?
O2 Cu1 O3 C1 -173.9(2) . . . . ?
O3 Cu1 O2 C19 -179.1(2) . . . . ?
O3 Cu1 O2 C19 0.9(2) 2_565 . . . ?
C3 N1 C4 C9 -178.74(18) . . . . ?
C10 N1 C4 C9 0.2(3) . . . . ?
C3 N1 C4 C5 1.0(3) . . . . ?
C10 N1 C4 C5 179.89(18) . . . . ?
C7 C6 C5 C4 -0.2(3) . . . . ?
C7 C6 C5 C1 178.6(2) . . . . ?
N1 C4 C5 C6 178.59(18) . . . . ?
C9 C4 C5 C6 -1.7(3) . . . . ?
N1 C4 C5 C1 -0.2(3) . . . . ?
C9 C4 C5 C1 179.45(19) . . . . ?
C13 N2 C8 C9 -9.3(3) . . . . ?
C16 N2 C8 C9 124.9(2) . . . . ?
C13 N2 C8 C7 167.06(19) . . . . ?
C16 N2 C8 C7 -58.7(3) . . . . ?
N2 C8 C9 C4 175.21(18) . . . . ?
C7 C8 C9 C4 -1.3(3) . . . . ?
N1 C4 C9 C8 -177.82(18) . . . . ?
C5 C4 C9 C8 2.5(3) . . . . ?
C5 C6 C7 F1 -175.95(19) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C9 C8 C7 C6 -0.7(3) . . . . ?
N2 C8 C7 C6 -177.36(19) . . . . ?
C9 C8 C7 F1 176.70(18) . . . . ?
N2 C8 C7 F1 0.1(3) . . . . ?
C4 N1 C3 C2 -1.7(3) . . . . ?
C10 N1 C3 C2 179.39(19) . . . . ?
C1 C2 C3 N1 1.6(3) . . . . ?
C19 C2 C3 N1 -177.42(19) 2_565 . . . ?
Cu1 O3 C1 C2 -5.7(4) . . . . ?
Cu1 O3 C1 C5 174.80(15) . . . . ?
C3 C2 C1 O3 179.8(2) . . . . ?
C19 C2 C1 O3 -1.3(4) 2_565 . . . ?
C3 C2 C1 C5 -0.7(3) . . . . ?
C19 C2 C1 C5 178.18(19) 2_565 . . . ?
C6 C5 C1 O3 0.9(3) . . . . ?
C4 C5 C1 O3 179.7(2) . . . . ?
C6 C5 C1 C2 -178.66(19) . . . . ?
C4 C5 C1 C2 0.1(3) . . . . ?
C8 N2 C16 C15 165.34(18) . . . . ?
C13 N2 C16 C15 -58.3(2) . . . . ?
Cu1 O2 C19 O1 -176.67(18) . . . . ?
Cu1 O2 C19 C2 4.4(3) . . . 2_565 ?
C3 N1 C10 C11 -42.4(3) . . . . ?
C4 N1 C10 C11 138.7(2) . . . . ?
C3 N1 C10 C12 -111.8(2) . . . . ?
C4 N1 C10 C12 69.2(3) . . . . ?
N1 C10 C12 C11 109.6(2) . . . . ?
C8 N2 C13 C14 -165.36(18) . . . . ?
C16 N2 C13 C14 58.1(2) . . . . ?
N1 C10 C11 C12 -107.4(2) . . . . ?
C15 N3 C14 C13 58.4(3) . . . . ?
N2 C13 C14 N3 -58.0(2) . . . . ?
C14 N3 C15 C16 -57.4(3) . . . . ?
N2 C16 C15 N3 57.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 998383'
