# 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_matrix_0m
_database_code_depnum_ccdc_archive 'CCDC 1043941'
_audit_update_record             
;
2015-01-16 deposited with the CCDC.
2015-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 Cl2 N5 O2 P3, C6 H6'
_chemical_formula_sum            'C24 H26 Cl2 N5 O2 P3'
_chemical_formula_weight         580.31

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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.6261(3)
_cell_length_b                   10.9469(3)
_cell_length_c                   14.6288(4)
_cell_angle_alpha                72.336(3)
_cell_angle_beta                 89.163(3)
_cell_angle_gamma                65.679(2)
_cell_volume                     1327.63(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    4709
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.14

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_exptl_absorpt_coefficient_mu    0.458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8941
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_process_details   'SADABS; Bruker, 2005'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      294(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 Kappa APEXII CCD area-detector diffractometer'
_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            5317
_diffrn_reflns_av_R_equivalents  0.0083
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         27.65
_reflns_number_total             4770
_reflns_number_gt                3494
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
'WinGX publication routines (Farrugia, 1999) and PLATON (Spek, 2009)'

_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)+(0.0693P)²+0.3706P] 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_number_reflns         4770
_refine_ls_number_parameters     325
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1297
_refine_ls_wR_factor_gt          0.1187
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.315
_refine_ls_shift/su_max          0.004
_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 0.11117(16) 0.45687(14) 0.10271(8) 0.0806(4) Uani 1 1 d . . .
Cl2 Cl 0.04855(13) 0.32963(12) 0.30751(9) 0.0691(3) Uani 1 1 d . . .
P1 P 0.21160(11) 0.37989(9) 0.24043(7) 0.0416(2) Uani 1 1 d . . .
P2 P 0.51997(11) 0.21792(9) 0.30009(6) 0.0407(2) Uani 1 1 d . . .
P3 P 0.37718(12) 0.48981(9) 0.31563(7) 0.0454(3) Uani 1 1 d . . .
O1 O 0.3516(4) 0.5304(3) 0.41211(19) 0.0642(8) Uani 1 1 d . . .
O2 O 0.5876(3) 0.0745(2) 0.38760(17) 0.0550(7) Uani 1 1 d . . .
N1 N 0.3592(3) 0.2411(3) 0.2511(2) 0.0481(7) Uani 1 1 d . . .
N2 N 0.5090(3) 0.3352(3) 0.3451(2) 0.0467(7) Uani 1 1 d . . .
N3 N 0.2194(3) 0.5052(3) 0.2678(2) 0.0497(7) Uani 1 1 d . . .
N4 N 0.4211(4) 0.6137(3) 0.2450(2) 0.0574(8) Uani 1 1 d . . .
N5 N 0.6452(3) 0.1875(3) 0.2239(2) 0.0502(8) Uani 1 1 d . . .
C1 C 0.3037(5) 0.6697(4) 0.4133(3) 0.0605(11) Uani 1 1 d . . .
C2 C 0.2076(6) 0.7095(5) 0.4798(3) 0.0736(14) Uani 1 1 d . . .
H2 H 0.1722 0.6479 0.5206 0.088 Uiso 1 1 calc R . .
C3 C 0.1656(7) 0.8443(5) 0.4835(4) 0.0898(18) Uani 1 1 d . . .
H3 H 0.1022 0.8737 0.5286 0.108 Uiso 1 1 calc R . .
C4 C 0.2153(7) 0.9352(5) 0.4226(5) 0.0943(19) Uani 1 1 d . . .
H4 H 0.1834 1.0265 0.4251 0.113 Uiso 1 1 calc R . .
C5 C 0.3114(6) 0.8927(5) 0.3579(4) 0.0863(16) Uani 1 1 d . . .
H5 H 0.3457 0.9552 0.3171 0.104 Uiso 1 1 calc R . .
C6 C 0.3595(5) 0.7562(4) 0.3521(4) 0.0672(12) Uani 1 1 d . . .
C7 C 0.4685(6) 0.7012(5) 0.2853(4) 0.0828(15) Uani 1 1 d . . .
H7A H 0.4704 0.7800 0.2331 0.099 Uiso 1 1 calc R . .
H7B H 0.5713 0.6445 0.3201 0.099 Uiso 1 1 calc R . .
C8 C 0.4793(5) 0.5920(4) 0.1559(3) 0.0645(11) Uani 1 1 d . . .
H8A H 0.4643 0.6827 0.1098 0.077 Uiso 1 1 calc R . .
H8B H 0.4202 0.5552 0.1285 0.077 Uiso 1 1 calc R . .
C9 C 0.6517(6) 0.4884(6) 0.1713(4) 0.0839(15) Uani 1 1 d . . .
H9A H 0.7109 0.5437 0.1561 0.101 Uiso 1 1 calc R . .
H9B H 0.6804 0.4320 0.2392 0.101 Uiso 1 1 calc R . .
C10 C 0.6961(6) 0.3916(5) 0.1143(4) 0.0848(16) Uani 1 1 d . . .
H10A H 0.8064 0.3351 0.1287 0.102 Uiso 1 1 calc R . .
H10B H 0.6746 0.4484 0.0464 0.102 Uiso 1 1 calc R . .
C11 C 0.6200(5) 0.2910(4) 0.1287(3) 0.0597(11) Uani 1 1 d . . .
H11A H 0.5101 0.3480 0.1115 0.072 Uiso 1 1 calc R . .
H11B H 0.6544 0.2398 0.0829 0.072 Uiso 1 1 calc R . .
C12 C 0.8021(5) 0.0771(4) 0.2568(3) 0.0640(11) Uani 1 1 d . . .
H12A H 0.8577 0.1063 0.2941 0.077 Uiso 1 1 calc R . .
H12B H 0.8550 0.0627 0.2013 0.077 Uiso 1 1 calc R . .
C13 C 0.7980(4) -0.0588(4) 0.3181(3) 0.0513(9) Uani 1 1 d . . .
C14 C 0.8999(5) -0.1918(4) 0.3146(3) 0.0656(12) Uani 1 1 d . . .
H14 H 0.9727 -0.1979 0.2716 0.079 Uiso 1 1 calc R . .
C15 C 0.8942(5) -0.3132(4) 0.3735(3) 0.0712(13) Uani 1 1 d . . .
H15 H 0.9637 -0.4011 0.3708 0.085 Uiso 1 1 calc R . .
C16 C 0.7857(5) -0.3053(4) 0.4367(3) 0.0649(12) Uani 1 1 d . . .
H16 H 0.7831 -0.3881 0.4772 0.078 Uiso 1 1 calc R . .
C17 C 0.6806(5) -0.1752(4) 0.4402(3) 0.0530(9) Uani 1 1 d . . .
H17 H 0.6059 -0.1687 0.4818 0.064 Uiso 1 1 calc R . .
C18 C 0.6901(4) -0.0558(3) 0.3802(2) 0.0449(8) Uani 1 1 d . . .
C19 C 1.0702(12) -0.1339(10) 0.0576(9) 0.133(4) Uani 1 1 d D . .
H19 H 1.1206 -0.2272 0.0985 0.159 Uiso 1 1 calc R . .
C20 C 1.0985(10) -0.029(2) 0.0816(7) 0.153(4) Uani 1 1 d D . .
H20 H 1.1637 -0.0500 0.1360 0.184 Uiso 1 1 calc R . .
C21 C 1.0192(15) 0.1099(13) 0.0159(13) 0.155(4) Uani 1 1 d D . .
H21 H 1.0321 0.1846 0.0261 0.186 Uiso 1 1 calc R . .
C22 C 0.3948(18) 1.1165(13) 0.0190(13) 0.162(5) Uani 1 1 d D . .
H22 H 0.3257 1.1943 0.0345 0.194 Uiso 1 1 calc R . .
C23 C 0.524(2) 1.0154(19) 0.0857(7) 0.156(5) Uani 1 1 d D . .
H23 H 0.5402 1.0259 0.1447 0.187 Uiso 1 1 calc R . .
C24 C 0.6295(12) 0.8955(14) 0.0616(11) 0.161(4) Uani 1 1 d D . .
H24 H 0.7154 0.8272 0.1051 0.193 Uiso 1 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
P1 Cl1 2.0147(14) . ?
P1 Cl2 2.0169(14) . ?
P1 N1 1.560(3) . ?
P1 N3 1.570(3) . ?
P2 O2 1.578(2) . ?
P2 N1 1.603(3) . ?
P2 N2 1.579(3) . ?
P2 N5 1.631(3) . ?
P3 O1 1.590(3) . ?
P3 N2 1.570(3) . ?
P3 N3 1.605(3) . ?
P3 N4 1.641(3) . ?
O1 C1 1.406(4) . ?
N4 C7 1.477(5) . ?
N4 C8 1.458(6) . ?
N5 C11 1.453(5) . ?
N5 C12 1.462(5) . ?
C1 C2 1.375(6) . ?
C1 C6 1.370(7) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C3 1.361(9) . ?
C4 C5 1.362(8) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C5 1.400(6) . ?
C6 C7 1.491(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.548(6) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C9 1.467(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C10 1.520(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.502(6) . ?
C13 C14 1.397(5) . ?
C14 C15 1.370(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C15 1.378(6) . ?
C16 H16 0.9300 . ?
C17 C16 1.382(5) . ?
C17 H17 0.9300 . ?
C18 O2 1.396(4) . ?
C18 C13 1.367(5) . ?
C18 C17 1.374(5) . ?
C19 C20 1.423(12) . ?
C19 C21 1.278(14) 2_755 ?
C19 H19 0.9300 . ?
C20 C21 1.414(11) . ?
C20 H20 0.9300 . ?
C21 C19 1.278(14) 2_755 ?
C21 H21 0.9300 . ?
C22 C23 1.401(13) . ?
C22 C24 1.262(13) 2_675 ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C22 1.262(13) 2_675 ?
C24 C23 1.432(13) . ?
C24 H24 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
Cl1 P1 Cl2 98.91(7) . . ?
N1 P1 Cl1 107.52(12) . . ?
N1 P1 Cl2 109.34(13) . . ?
N1 P1 N3 121.21(16) . . ?
N3 P1 Cl1 108.20(13) . . ?
N3 P1 Cl2 109.33(13) . . ?
O2 P2 N1 109.63(17) . . ?
O2 P2 N2 104.87(15) . . ?
O2 P2 N5 102.89(14) . . ?
N1 P2 N5 108.15(16) . . ?
N2 P2 N1 114.60(15) . . ?
N2 P2 N5 115.88(17) . . ?
O1 P3 N3 110.28(17) . . ?
O1 P3 N4 102.53(16) . . ?
N2 P3 O1 106.11(16) . . ?
N2 P3 N3 113.61(15) . . ?
N2 P3 N4 115.23(18) . . ?
N3 P3 N4 108.44(17) . . ?
C1 O1 P3 123.1(3) . . ?
C18 O2 P2 124.2(2) . . ?
P1 N1 P2 120.14(17) . . ?
P3 N2 P2 125.41(19) . . ?
P1 N3 P3 120.97(18) . . ?
C7 N4 P3 120.8(3) . . ?
C8 N4 P3 116.1(3) . . ?
C8 N4 C7 117.3(4) . . ?
C11 N5 P2 120.9(3) . . ?
C11 N5 C12 116.1(3) . . ?
C12 N5 P2 120.9(3) . . ?
C2 C1 O1 117.4(4) . . ?
C6 C1 O1 119.0(4) . . ?
C6 C1 C2 123.5(4) . . ?
C1 C2 C3 117.3(5) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.9(5) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 116.8(5) . . ?
C1 C6 C7 119.5(4) . . ?
C5 C6 C7 123.7(5) . . ?
N4 C7 C6 110.3(4) . . ?
N4 C7 H7A 109.6 . . ?
N4 C7 H7B 109.6 . . ?
C6 C7 H7A 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
N4 C8 C9 113.1(4) . . ?
N4 C8 H8A 109.0 . . ?
N4 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C8 C9 H9A 108.3 . . ?
C8 C9 H9B 108.3 . . ?
C10 C9 C8 116.0(5) . . ?
C10 C9 H9A 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
C9 C10 C11 117.3(4) . . ?
C9 C10 H10A 108.0 . . ?
C9 C10 H10B 108.0 . . ?
C11 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
N5 C11 C10 118.2(4) . . ?
N5 C11 H11A 107.8 . . ?
N5 C11 H11B 107.8 . . ?
C10 C11 H11A 107.8 . . ?
C10 C11 H11B 107.8 . . ?
H11A C11 H11B 107.1 . . ?
N5 C12 C13 109.6(3) . . ?
N5 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N5 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C14 C13 C12 123.0(4) . . ?
C18 C13 C12 120.0(3) . . ?
C18 C13 C14 117.0(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 121.1 . . ?
C18 C17 C16 117.9(4) . . ?
C18 C17 H17 121.1 . . ?
C13 C18 C17 123.6(3) . . ?
C13 C18 O2 119.1(3) . . ?
C17 C18 O2 117.2(3) . . ?
C20 C19 H19 117.5 . . ?
C21 C19 C20 125.0(9) 2_755 . ?
C21 C19 H19 117.5 2_755 . ?
C19 C20 H20 122.8 . . ?
C21 C20 C19 114.3(10) . . ?
C21 C20 H20 122.8 . . ?
C19 C21 C20 120.6(11) 2_755 . ?
C19 C21 H21 119.7 2_755 . ?
C20 C21 H21 119.7 . . ?
C23 C22 H22 119.3 . . ?
C24 C22 C23 121.4(11) 2_675 . ?
C24 C22 H22 119.3 2_675 . ?
C22 C23 C24 119.1(9) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C22 C24 C23 119.4(11) 2_675 . ?
C22 C24 H24 120.3 2_675 . ?
C23 C24 H24 120.3 . . ?

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
Cl1 P1 N1 P2 130.89(18) . . . . ?
Cl2 P1 N1 P2 -122.67(19) . . . . ?
N3 P1 N1 P2 5.9(3) . . . . ?
Cl1 P1 N3 P3 -129.59(19) . . . . ?
Cl2 P1 N3 P3 123.66(19) . . . . ?
N1 P1 N3 P3 -4.9(3) . . . . ?
N1 P2 O2 C18 92.8(3) . . . . ?
N2 P2 O2 C18 -143.7(3) . . . . ?
N5 P2 O2 C18 -22.1(4) . . . . ?
O2 P2 N1 P1 124.4(2) . . . . ?
N2 P2 N1 P1 6.8(3) . . . . ?
N5 P2 N1 P1 -124.2(2) . . . . ?
O2 P2 N2 P3 -142.9(2) . . . . ?
N1 P2 N2 P3 -22.7(3) . . . . ?
N5 P2 N2 P3 104.4(3) . . . . ?
O2 P2 N5 C11 175.4(3) . . . . ?
O2 P2 N5 C12 -21.7(4) . . . . ?
N1 P2 N5 C12 -137.6(3) . . . . ?
N2 P2 N5 C11 -70.8(4) . . . . ?
N2 P2 N5 C12 92.1(3) . . . . ?
N2 P3 O1 C1 148.8(3) . . . . ?
N3 P3 O1 C1 -87.8(3) . . . . ?
N4 P3 O1 C1 27.5(4) . . . . ?
O1 P3 N2 P2 144.8(2) . . . . ?
N3 P3 N2 P2 23.5(3) . . . . ?
N4 P3 N2 P2 -102.5(3) . . . . ?
O1 P3 N3 P1 -127.7(2) . . . . ?
N2 P3 N3 P1 -8.7(3) . . . . ?
N4 P3 N3 P1 120.8(2) . . . . ?
O1 P3 N4 C7 16.4(4) . . . . ?
O1 P3 N4 C8 169.1(3) . . . . ?
N2 P3 N4 C7 -98.3(4) . . . . ?
N2 P3 N4 C8 54.4(3) . . . . ?
N3 P3 N4 C7 133.1(3) . . . . ?
N3 P3 N4 C8 -74.2(3) . . . . ?
P3 O1 C1 C2 144.6(3) . . . . ?
P3 O1 C1 C6 -38.3(5) . . . . ?
P3 N4 C7 C6 -48.1(5) . . . . ?
C8 N4 C7 C6 159.5(4) . . . . ?
P3 N4 C8 C9 -80.3(4) . . . . ?
C7 N4 C8 C9 73.4(5) . . . . ?
P2 N5 C11 C10 97.0(4) . . . . ?
C12 N5 C11 C10 -66.7(5) . . . . ?
P2 N5 C12 C13 49.8(5) . . . . ?
C11 N5 C12 C13 -146.5(4) . . . . ?
O1 C1 C2 C3 177.4(4) . . . . ?
C6 C1 C2 C3 0.4(7) . . . . ?
O1 C1 C6 C5 -178.3(4) . . . . ?
O1 C1 C6 C7 0.4(6) . . . . ?
C2 C1 C6 C5 -1.3(7) . . . . ?
C2 C1 C6 C7 177.4(4) . . . . ?
C1 C2 C3 C4 1.2(8) . . . . ?
C5 C4 C3 C2 -1.8(8) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C1 C6 C5 C4 0.7(7) . . . . ?
C7 C6 C5 C4 -178.0(5) . . . . ?
C1 C6 C7 N4 40.0(6) . . . . ?
C5 C6 C7 N4 -141.3(5) . . . . ?
N4 C8 C9 C10 141.7(4) . . . . ?
C11 C10 C9 C8 -59.7(6) . . . . ?
N5 C11 C10 C9 -62.1(6) . . . . ?
C18 C13 C12 N5 -38.0(5) . . . . ?
C12 C13 C14 C15 178.4(4) . . . . ?
C18 C13 C14 C15 -2.1(7) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
C17 C16 C15 C14 0.9(7) . . . . ?
C18 C17 C16 C15 -1.1(6) . . . . ?
C13 C18 O2 P2 35.3(5) . . . . ?
C17 C18 O2 P2 -147.7(3) . . . . ?
O2 C18 C13 C14 178.8(4) . . . . ?
C17 C18 C13 C12 -178.6(4) . . . . ?
C17 C18 C13 C14 2.0(6) . . . . ?
O2 C18 C17 C16 -177.3(4) . . . . ?
C13 C18 C17 C16 -0.4(6) . . . . ?
C21 C19 C20 C21 -0.5(14) 2_755 . . . ?
C19 C20 C21 C19 0.5(13) . . . 2_755 ?
C24 C22 C23 C24 -0.2(16) 2_675 . . . ?
C22 C24 C23 C22 0.2(16) 2_675 . . . ?

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
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C9 H9B N2 0.97 2.57 3.220(7) 124 . yes
C16 H16 O1 0.93 2.61 3.464(6) 153 2_656 yes

_diffrn_measured_fraction_theta_max 0.769
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.769
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.048
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
