# 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 2015

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1027104'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-05-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H12 Cl N2 O3'
_chemical_formula_weight         267.69

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.126(9)
_cell_length_b                   8.548(7)
_cell_length_c                   13.382(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.170(14)
_cell_angle_gamma                90.00
_cell_volume                     1265.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3065
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.95

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             556
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9280
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_reflns_number            6282
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4303
_reflns_number_gt                3780
_reflns_threshold_expression     >2sigma(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 > 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. 
;

_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)+(0.0644P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_number_reflns         4303
_refine_ls_number_parameters     327
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.1001
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_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
Cl1 Cl 1.12804(6) 0.31731(10) 0.06051(5) 0.0616(2) Uani 1 1 d . . .
Cl2 Cl -0.10235(7) 1.10813(11) 0.44058(7) 0.0763(3) Uani 1 1 d . . .
C1 C 0.9820(2) 0.3030(3) 0.09367(17) 0.0447(6) Uani 1 1 d . . .
C2 C 0.9368(3) 0.1632(3) 0.1219(2) 0.0531(7) Uani 1 1 d . . .
H2 H 0.9828 0.0725 0.1208 0.064 Uiso 1 1 calc R . .
C3 C 0.8228(3) 0.1581(3) 0.1517(2) 0.0522(7) Uani 1 1 d . . .
H3 H 0.7905 0.0628 0.1690 0.063 Uiso 1 1 calc R . .
C4 C 0.7560(2) 0.2921(3) 0.15617(17) 0.0427(6) Uani 1 1 d . . .
C5 C 0.8001(2) 0.4337(3) 0.12470(16) 0.0380(5) Uani 1 1 d . . .
C6 C 0.9145(2) 0.4383(3) 0.09363(16) 0.0399(5) Uani 1 1 d . . .
H6 H 0.9458 0.5322 0.0728 0.048 Uiso 1 1 calc R . .
C7 C 0.7227(2) 0.5772(3) 0.12900(16) 0.0389(5) Uani 1 1 d . . .
H7 H 0.7749 0.6697 0.1346 0.047 Uiso 1 1 calc R . .
C8 C 0.6532(2) 0.5683(3) 0.22177(18) 0.0451(6) Uani 1 1 d . . .
H8 H 0.5953 0.6549 0.2189 0.054 Uiso 1 1 calc R . .
C9 C 0.5843(2) 0.4170(3) 0.2215(2) 0.0498(6) Uani 1 1 d . . .
C10 C 0.7376(3) 0.5810(4) 0.32038(18) 0.0573(7) Uani 1 1 d . . .
H10A H 0.6898 0.5683 0.3763 0.069 Uiso 1 1 calc R . .
H10B H 0.7953 0.4957 0.3231 0.069 Uiso 1 1 calc R . .
C11 C 0.8060(3) 0.7329(4) 0.3334(2) 0.0710(9) Uani 1 1 d . . .
H11A H 0.8616 0.7405 0.2835 0.106 Uiso 1 1 calc R . .
H11B H 0.8499 0.7364 0.3991 0.106 Uiso 1 1 calc R . .
H11C H 0.7501 0.8188 0.3257 0.106 Uiso 1 1 calc R . .
C12 C 0.6378(2) 0.5880(3) 0.03178(19) 0.0501(6) Uani 1 1 d . . .
H12A H 0.6845 0.5887 -0.0254 0.060 Uiso 1 1 calc R . .
H12B H 0.5848 0.4976 0.0258 0.060 Uiso 1 1 calc R . .
C13 C 0.0367(2) 1.1081(4) 0.39294(18) 0.0479(6) Uani 1 1 d . . .
C14 C 0.0813(3) 1.2481(3) 0.3598(2) 0.0511(7) Uani 1 1 d . . .
H14 H 0.0372 1.3403 0.3624 0.061 Uiso 1 1 calc R . .
C15 C 0.1919(2) 1.2478(3) 0.32315(19) 0.0461(6) Uani 1 1 d . . .
H15 H 0.2233 1.3409 0.3011 0.055 Uiso 1 1 calc R . .
C16 C 0.2568(2) 1.1120(3) 0.31866(16) 0.0399(5) Uani 1 1 d . . .
C17 C 0.2111(2) 0.9702(3) 0.34964(17) 0.0388(5) Uani 1 1 d . . .
C18 C 0.0995(2) 0.9718(3) 0.38804(18) 0.0436(6) Uani 1 1 d . . .
H18 H 0.0676 0.8792 0.4105 0.052 Uiso 1 1 calc R . .
C19 C 0.2838(2) 0.8252(3) 0.33958(18) 0.0435(5) Uani 1 1 d . . .
H19 H 0.2626 0.7489 0.3895 0.052 Uiso 1 1 calc R . .
C20 C 0.2580(3) 0.7524(3) 0.2346(2) 0.0542(7) Uani 1 1 d . . .
H20A H 0.2775 0.8266 0.1840 0.065 Uiso 1 1 calc R . .
H20B H 0.3076 0.6600 0.2297 0.065 Uiso 1 1 calc R . .
C21 C 0.4185(2) 0.8615(3) 0.35983(18) 0.0446(6) Uani 1 1 d . . .
H21 H 0.4643 0.7686 0.3438 0.054 Uiso 1 1 calc R . .
C22 C 0.4515(2) 0.9950(3) 0.29398(19) 0.0459(6) Uani 1 1 d . . .
C23 C 0.4540(3) 0.9050(4) 0.47002(19) 0.0543(7) Uani 1 1 d . . .
H23A H 0.4103 0.9988 0.4850 0.065 Uiso 1 1 calc R . .
H23B H 0.4281 0.8216 0.5119 0.065 Uiso 1 1 calc R . .
C24 C 0.5867(3) 0.9330(5) 0.4983(2) 0.0767(10) Uani 1 1 d . . .
H24A H 0.6311 0.8402 0.4853 0.115 Uiso 1 1 calc R . .
H24B H 0.6006 0.9587 0.5684 0.115 Uiso 1 1 calc R . .
H24C H 0.6131 1.0180 0.4591 0.115 Uiso 1 1 calc R . .
N1 N 0.64027(19) 0.2893(2) 0.19121(16) 0.0498(5) Uani 1 1 d . . .
N2 N 0.5642(2) 0.7335(3) 0.0318(2) 0.0658(7) Uani 1 1 d . . .
N3 N 0.37011(18) 1.1134(3) 0.28103(16) 0.0479(5) Uani 1 1 d . . .
N4 N 0.1284(2) 0.7095(3) 0.21737(18) 0.0564(6) Uani 1 1 d . . .
O5 O 0.48388(18) 0.4091(2) 0.25227(16) 0.0652(6) Uani 1 1 d . . .
O6 O 0.4615(2) 0.7257(4) 0.0530(2) 0.0930(8) Uani 1 1 d . . .
O7 O 0.6115(3) 0.8555(3) 0.0170(3) 0.1332(14) Uani 1 1 d . . .
O8 O 0.54747(18) 1.0001(2) 0.25776(16) 0.0631(5) Uani 1 1 d . . .
O9 O 0.0630(3) 0.7807(3) 0.1557(2) 0.0930(8) Uani 1 1 d . . .
O10 O 0.0927(2) 0.6071(3) 0.26919(17) 0.0739(6) Uani 1 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
Cl1 C1 1.735(3) . ?
Cl2 C13 1.735(3) . ?
C1 C2 1.366(4) . ?
C1 C6 1.378(4) . ?
C2 C3 1.370(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(3) . ?
C4 N1 1.417(3) . ?
C5 C6 1.381(3) . ?
C5 C7 1.503(3) . ?
C6 H6 0.9300 . ?
C7 C12 1.526(3) . ?
C7 C8 1.533(3) . ?
C7 H7 0.9800 . ?
C8 C9 1.503(4) . ?
C8 C10 1.539(4) . ?
C8 H8 0.9800 . ?
C9 O5 1.234(3) . ?
C9 N1 1.341(4) . ?
C10 C11 1.506(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N2 1.489(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.364(4) . ?
C13 C14 1.387(4) . ?
C14 C15 1.374(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.372(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(3) . ?
C16 N3 1.407(3) . ?
C17 C18 1.395(4) . ?
C17 C19 1.494(4) . ?
C18 H18 0.9300 . ?
C19 C21 1.526(4) . ?
C19 C20 1.535(4) . ?
C19 H19 0.9800 . ?
C20 N4 1.482(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.511(3) . ?
C21 C23 1.531(4) . ?
C21 H21 0.9800 . ?
C22 O8 1.220(3) . ?
C22 N3 1.356(4) . ?
C23 C24 1.503(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
N2 O7 1.194(4) . ?
N2 O6 1.208(3) . ?
N4 O9 1.204(3) . ?
N4 O10 1.210(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
C2 C1 C6 121.2(2) . . ?
C2 C1 Cl1 121.0(2) . . ?
C6 C1 Cl1 117.8(2) . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 N1 121.1(2) . . ?
C5 C4 N1 118.6(2) . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 C7 122.6(2) . . ?
C4 C5 C7 118.5(2) . . ?
C1 C6 C5 119.7(2) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C7 C12 108.8(2) . . ?
C5 C7 C8 109.35(19) . . ?
C12 C7 C8 111.9(2) . . ?
C5 C7 H7 108.9 . . ?
C12 C7 H7 108.9 . . ?
C8 C7 H7 108.9 . . ?
C9 C8 C7 110.0(2) . . ?
C9 C8 C10 109.1(2) . . ?
C7 C8 C10 112.1(2) . . ?
C9 C8 H8 108.5 . . ?
C7 C8 H8 108.5 . . ?
C10 C8 H8 108.5 . . ?
O5 C9 N1 121.5(2) . . ?
O5 C9 C8 121.8(2) . . ?
N1 C9 C8 116.6(2) . . ?
C11 C10 C8 114.5(2) . . ?
C11 C10 H10A 108.6 . . ?
C8 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C8 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C7 109.9(2) . . ?
N2 C12 H12A 109.7 . . ?
C7 C12 H12A 109.7 . . ?
N2 C12 H12B 109.7 . . ?
C7 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C18 C13 C14 121.3(2) . . ?
C18 C13 Cl2 119.9(2) . . ?
C14 C13 Cl2 118.7(2) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 N3 120.3(2) . . ?
C17 C16 N3 118.9(2) . . ?
C16 C17 C18 118.0(2) . . ?
C16 C17 C19 118.4(2) . . ?
C18 C17 C19 123.6(2) . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C19 C21 110.2(2) . . ?
C17 C19 C20 111.7(2) . . ?
C21 C19 C20 109.2(2) . . ?
C17 C19 H19 108.6 . . ?
C21 C19 H19 108.6 . . ?
C20 C19 H19 108.6 . . ?
N4 C20 C19 109.0(2) . . ?
N4 C20 H20A 109.9 . . ?
C19 C20 H20A 109.9 . . ?
N4 C20 H20B 109.9 . . ?
C19 C20 H20B 109.9 . . ?
H20A C20 H20B 108.3 . . ?
C22 C21 C19 110.2(2) . . ?
C22 C21 C23 108.9(2) . . ?
C19 C21 C23 111.6(2) . . ?
C22 C21 H21 108.7 . . ?
C19 C21 H21 108.7 . . ?
C23 C21 H21 108.7 . . ?
O8 C22 N3 121.6(2) . . ?
O8 C22 C21 122.4(2) . . ?
N3 C22 C21 115.9(2) . . ?
C24 C23 C21 115.2(2) . . ?
C24 C23 H23A 108.5 . . ?
C21 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C21 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 N1 C4 123.7(2) . . ?
O7 N2 O6 122.2(3) . . ?
O7 N2 C12 118.5(3) . . ?
O6 N2 C12 119.2(3) . . ?
C22 N3 C16 124.0(2) . . ?
O9 N4 O10 123.2(3) . . ?
O9 N4 C20 119.2(3) . . ?
O10 N4 C20 117.6(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
C6 C1 C2 C3 -0.8(4) . . . . ?
Cl1 C1 C2 C3 177.2(2) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C5 3.9(4) . . . . ?
C2 C3 C4 N1 -177.1(2) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
N1 C4 C5 C6 177.9(2) . . . . ?
C3 C4 C5 C7 178.8(2) . . . . ?
N1 C4 C5 C7 -0.2(3) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
Cl1 C1 C6 C5 -176.55(17) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C7 C5 C6 C1 178.5(2) . . . . ?
C6 C5 C7 C12 95.3(3) . . . . ?
C4 C5 C7 C12 -86.7(3) . . . . ?
C6 C5 C7 C8 -142.2(2) . . . . ?
C4 C5 C7 C8 35.8(3) . . . . ?
C5 C7 C8 C9 -54.0(3) . . . . ?
C12 C7 C8 C9 66.6(3) . . . . ?
C5 C7 C8 C10 67.6(3) . . . . ?
C12 C7 C8 C10 -171.8(2) . . . . ?
C7 C8 C9 O5 -144.0(3) . . . . ?
C10 C8 C9 O5 92.6(3) . . . . ?
C7 C8 C9 N1 39.4(3) . . . . ?
C10 C8 C9 N1 -83.9(3) . . . . ?
C9 C8 C10 C11 -176.0(3) . . . . ?
C7 C8 C10 C11 61.8(3) . . . . ?
C5 C7 C12 N2 -177.2(2) . . . . ?
C8 C7 C12 N2 61.9(3) . . . . ?
C18 C13 C14 C15 -1.1(4) . . . . ?
Cl2 C13 C14 C15 179.3(2) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 N3 -179.9(2) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
N3 C16 C17 C18 179.1(2) . . . . ?
C15 C16 C17 C19 177.8(2) . . . . ?
N3 C16 C17 C19 -1.1(3) . . . . ?
C14 C13 C18 C17 0.2(4) . . . . ?
Cl2 C13 C18 C17 179.81(18) . . . . ?
C16 C17 C18 C13 1.2(4) . . . . ?
C19 C17 C18 C13 -178.5(2) . . . . ?
C16 C17 C19 C21 35.5(3) . . . . ?
C18 C17 C19 C21 -144.7(2) . . . . ?
C16 C17 C19 C20 -86.0(3) . . . . ?
C18 C17 C19 C20 93.7(3) . . . . ?
C17 C19 C20 N4 -60.8(3) . . . . ?
C21 C19 C20 N4 177.0(2) . . . . ?
C17 C19 C21 C22 -53.3(3) . . . . ?
C20 C19 C21 C22 69.7(3) . . . . ?
C17 C19 C21 C23 67.8(3) . . . . ?
C20 C19 C21 C23 -169.1(2) . . . . ?
C19 C21 C22 O8 -143.4(3) . . . . ?
C23 C21 C22 O8 93.8(3) . . . . ?
C19 C21 C22 N3 39.5(3) . . . . ?
C23 C21 C22 N3 -83.2(3) . . . . ?
C22 C21 C23 C24 -61.7(3) . . . . ?
C19 C21 C23 C24 176.4(3) . . . . ?
O5 C9 N1 C4 -179.4(2) . . . . ?
C8 C9 N1 C4 -2.8(4) . . . . ?
C3 C4 N1 C9 162.3(3) . . . . ?
C5 C4 N1 C9 -18.7(4) . . . . ?
C7 C12 N2 O7 75.2(4) . . . . ?
C7 C12 N2 O6 -100.2(3) . . . . ?
O8 C22 N3 C16 178.2(2) . . . . ?
C21 C22 N3 C16 -4.7(4) . . . . ?
C15 C16 N3 C22 164.8(2) . . . . ?
C17 C16 N3 C22 -16.2(3) . . . . ?
C19 C20 N4 O9 111.5(3) . . . . ?
C19 C20 N4 O10 -65.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.037
