# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  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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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_wk0625-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H29 N2 O2 P'
_chemical_formula_weight         588.61

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   11.121(2)
_cell_length_b                   16.819(3)
_cell_length_c                   16.495(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.15(3)
_cell_angle_gamma                90.00
_cell_volume                     3077.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_T_max  0.9683
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29437
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.49
_reflns_number_total             7007
_reflns_number_gt                3646
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0652P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7007
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1182
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.975
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.003

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
C1 C 0.4080(2) 0.23703(14) 0.61906(11) 0.0491(5) Uani 1 1 d . . .
C2 C 0.5133(2) 0.19299(15) 0.61499(13) 0.0588(6) Uani 1 1 d . . .
H2 H 0.5650 0.2042 0.5746 0.071 Uiso 1 1 calc R . .
C3 C 0.5421(3) 0.13299(16) 0.66986(15) 0.0694(7) Uani 1 1 d . . .
H3 H 0.6122 0.1035 0.6659 0.083 Uiso 1 1 calc R . .
C4 C 0.4672(3) 0.11683(18) 0.73028(16) 0.0804(8) Uani 1 1 d . . .
H4 H 0.4866 0.0764 0.7674 0.096 Uiso 1 1 calc R . .
C5 C 0.3637(3) 0.1602(2) 0.73599(16) 0.0876(10) Uani 1 1 d . . .
H5 H 0.3133 0.1493 0.7772 0.105 Uiso 1 1 calc R . .
C6 C 0.3342(3) 0.22001(17) 0.68084(14) 0.0693(7) Uani 1 1 d . . .
H6 H 0.2639 0.2492 0.6852 0.083 Uiso 1 1 calc R . .
C7 C 0.28149(19) 0.26449(15) 0.46292(12) 0.0523(6) Uani 1 1 d . . .
C8 C 0.3078(2) 0.18798(18) 0.43804(14) 0.0669(7) Uani 1 1 d . . .
H8 H 0.3715 0.1604 0.4646 0.080 Uiso 1 1 calc R . .
C9 C 0.2405(3) 0.1522(2) 0.37438(17) 0.0891(10) Uani 1 1 d . . .
H9 H 0.2605 0.1014 0.3577 0.107 Uiso 1 1 calc R . .
C10 C 0.1455(3) 0.1909(3) 0.33607(19) 0.1041(12) Uani 1 1 d . . .
H10 H 0.0994 0.1662 0.2941 0.125 Uiso 1 1 calc R . .
C11 C 0.1176(3) 0.2662(3) 0.35927(19) 0.1001(12) Uani 1 1 d . . .
H11 H 0.0531 0.2927 0.3323 0.120 Uiso 1 1 calc R . .
C12 C 0.1849(2) 0.3042(2) 0.42304(15) 0.0738(8) Uani 1 1 d . . .
H12 H 0.1651 0.3554 0.4385 0.089 Uiso 1 1 calc R . .
C13 C 0.49945(19) 0.35343(13) 0.51238(11) 0.0453(5) Uani 1 1 d . . .
C14 C 0.5519(2) 0.41669(15) 0.55695(13) 0.0560(6) Uani 1 1 d . . .
H14 H 0.5155 0.4361 0.6019 0.067 Uiso 1 1 calc R . .
C15 C 0.6573(2) 0.45044(16) 0.53455(13) 0.0632(7) Uani 1 1 d . . .
H15 H 0.6914 0.4930 0.5640 0.076 Uiso 1 1 calc R . .
C16 C 0.7124(2) 0.42115(15) 0.46826(13) 0.0565(6) Uani 1 1 d . . .
H16 H 0.7835 0.4443 0.4534 0.068 Uiso 1 1 calc R . .
C17 C 0.6628(2) 0.35761(13) 0.42360(12) 0.0483(5) Uani 1 1 d . . .
C18 C 0.55473(19) 0.32498(13) 0.44558(12) 0.0468(5) Uani 1 1 d . . .
H18 H 0.5192 0.2836 0.4150 0.056 Uiso 1 1 calc R . .
C19 C 0.72583(19) 0.33114(14) 0.35257(12) 0.0485(5) Uani 1 1 d . . .
C20 C 0.6924(2) 0.18377(14) 0.36689(13) 0.0516(5) Uani 1 1 d . . .
C21 C 0.5913(2) 0.14459(16) 0.33383(16) 0.0670(7) Uani 1 1 d . . .
H21 H 0.5473 0.1649 0.2884 0.080 Uiso 1 1 calc R . .
C22 C 0.5569(3) 0.07500(19) 0.3694(2) 0.0888(9) Uani 1 1 d . . .
H22 H 0.4894 0.0476 0.3476 0.107 Uiso 1 1 calc R . .
C23 C 0.6217(4) 0.04608(19) 0.4366(2) 0.0959(11) Uani 1 1 d . . .
H23 H 0.5988 -0.0015 0.4598 0.115 Uiso 1 1 calc R . .
C24 C 0.7201(3) 0.0865(2) 0.47026(19) 0.0889(9) Uani 1 1 d . . .
H24 H 0.7623 0.0670 0.5168 0.107 Uiso 1 1 calc R . .
C25 C 0.7565(2) 0.15606(16) 0.43507(15) 0.0650(7) Uani 1 1 d . . .
H25 H 0.8234 0.1837 0.4573 0.078 Uiso 1 1 calc R . .
C26 C 0.8060(2) 0.25512(15) 0.26040(12) 0.0523(6) Uani 1 1 d . . .
C27 C 0.8547(2) 0.19184(17) 0.21390(13) 0.0581(6) Uani 1 1 d . . .
C28 C 0.8372(2) 0.11034(18) 0.22686(15) 0.0709(7) Uani 1 1 d . . .
H28 H 0.7856 0.0942 0.2656 0.085 Uiso 1 1 calc R . .
C29 C 0.8947(3) 0.0537(2) 0.18353(17) 0.0841(9) Uani 1 1 d . . .
H29 H 0.8819 -0.0001 0.1927 0.101 Uiso 1 1 calc R . .
C30 C 0.9723(3) 0.0780(3) 0.12563(19) 0.0936(10) Uani 1 1 d . . .
H30 H 1.0129 0.0402 0.0968 0.112 Uiso 1 1 calc R . .
C31 C 0.9890(3) 0.1566(2) 0.11115(17) 0.0852(9) Uani 1 1 d . . .
H31 H 1.0401 0.1712 0.0715 0.102 Uiso 1 1 calc R . .
C32 C 0.9328(2) 0.21665(19) 0.15321(13) 0.0658(7) Uani 1 1 d . . .
C33 C 0.9561(2) 0.30072(19) 0.13907(13) 0.0652(7) Uani 1 1 d . . .
C34 C 1.0318(3) 0.3271(2) 0.07865(15) 0.0824(9) Uani 1 1 d . . .
H34 H 1.0656 0.2899 0.0453 0.099 Uiso 1 1 calc R . .
C35 C 1.0560(3) 0.4058(2) 0.06852(18) 0.0947(11) Uani 1 1 d . . .
H35 H 1.1058 0.4212 0.0284 0.114 Uiso 1 1 calc R . .
C36 C 1.0080(3) 0.4631(2) 0.11670(16) 0.0878(9) Uani 1 1 d . . .
H36 H 1.0261 0.5165 0.1095 0.105 Uiso 1 1 calc R . .
C37 C 0.9336(2) 0.44036(19) 0.17520(14) 0.0710(7) Uani 1 1 d . . .
H37 H 0.9000 0.4787 0.2073 0.085 Uiso 1 1 calc R . .
C38 C 0.9078(2) 0.36006(17) 0.18702(13) 0.0595(7) Uani 1 1 d . . .
C39 C 0.83308(19) 0.33347(15) 0.24988(12) 0.0526(6) Uani 1 1 d . . .
N1 N 0.78436(17) 0.38056(12) 0.30712(10) 0.0540(5) Uani 1 1 d . . .
N2 N 0.73443(17) 0.25356(12) 0.32694(10) 0.0514(5) Uani 1 1 d . . .
O1 O 0.28542(15) 0.37517(10) 0.58254(10) 0.0670(5) Uani 1 1 d . . .
O2 O 0.3219(2) 0.03619(12) 0.22466(11) 0.0964(7) Uani 1 1 d . . .
H1O H 0.3109 0.0635 0.1814 0.145 Uiso 1 1 d R . .
H2O H 0.2909 -0.0094 0.2156 0.145 Uiso 1 1 d R . .
P1 P 0.36191(5) 0.31349(4) 0.54742(3) 0.04808(17) 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
C1 C6 1.384(3) . ?
C1 C2 1.391(3) . ?
C1 P1 1.796(2) . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.388(3) . ?
C7 C12 1.389(3) . ?
C7 P1 1.800(2) . ?
C8 C9 1.382(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.358(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.400(4) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(3) . ?
C13 C14 1.397(3) . ?
C13 P1 1.804(2) . ?
C14 C15 1.376(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.389(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(3) . ?
C17 C19 1.477(3) . ?
C18 H18 0.9300 . ?
C19 N1 1.322(3) . ?
C19 N2 1.377(3) . ?
C20 C25 1.369(3) . ?
C20 C21 1.381(3) . ?
C20 N2 1.441(3) . ?
C21 C22 1.376(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.368(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C39 1.366(3) . ?
C26 N2 1.402(3) . ?
C26 C27 1.440(3) . ?
C27 C28 1.403(4) . ?
C27 C32 1.434(3) . ?
C28 C29 1.376(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.394(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.360(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.398(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.459(4) . ?
C33 C38 1.404(4) . ?
C33 C34 1.422(3) . ?
C34 C35 1.363(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.370(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.397(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.446(3) . ?
C39 N1 1.374(3) . ?
O1 P1 1.4855(16) . ?
O2 H1O 0.8500 . ?
O2 H2O 0.8502 . ?

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
C6 C1 C2 118.1(2) . . ?
C6 C1 P1 118.47(19) . . ?
C2 C1 P1 123.40(16) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.7(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C12 118.5(2) . . ?
C8 C7 P1 123.36(18) . . ?
C12 C7 P1 118.1(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.9(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 119.3(3) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C18 C13 C14 119.3(2) . . ?
C18 C13 P1 124.17(17) . . ?
C14 C13 P1 116.53(15) . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 118.78(19) . . ?
C16 C17 C19 117.4(2) . . ?
C18 C17 C19 123.8(2) . . ?
C13 C18 C17 120.8(2) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N1 C19 N2 111.95(18) . . ?
N1 C19 C17 122.8(2) . . ?
N2 C19 C17 125.22(19) . . ?
C25 C20 C21 121.5(2) . . ?
C25 C20 N2 119.1(2) . . ?
C21 C20 N2 119.4(2) . . ?
C22 C21 C20 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 118.9(3) . . ?
C20 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C39 C26 N2 105.10(19) . . ?
C39 C26 C27 123.4(2) . . ?
N2 C26 C27 131.3(2) . . ?
C28 C27 C32 119.2(2) . . ?
C28 C27 C26 125.4(2) . . ?
C32 C27 C26 115.3(2) . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.1(3) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 122.9(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C27 116.8(3) . . ?
C31 C32 C33 122.0(3) . . ?
C27 C32 C33 121.1(2) . . ?
C38 C33 C34 116.3(3) . . ?
C38 C33 C32 121.3(2) . . ?
C34 C33 C32 122.4(3) . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 119.3(3) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C37 C38 C33 121.2(2) . . ?
C37 C38 C39 122.2(2) . . ?
C33 C38 C39 116.6(2) . . ?
C26 C39 N1 111.56(18) . . ?
C26 C39 C38 122.2(2) . . ?
N1 C39 C38 126.2(2) . . ?
C19 N1 C39 105.20(19) . . ?
C19 N2 C26 106.19(18) . . ?
C19 N2 C20 126.83(17) . . ?
C26 N2 C20 126.50(19) . . ?
H1O O2 H2O 107.9 . . ?
O1 P1 C1 112.80(10) . . ?
O1 P1 C7 110.81(11) . . ?
C1 P1 C7 106.47(11) . . ?
O1 P1 C13 112.82(11) . . ?
C1 P1 C13 105.63(10) . . ?
C7 P1 C13 107.93(9) . . ?

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 1.3(4) . . . . ?
P1 C1 C2 C3 -177.60(19) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
P1 C1 C6 C5 178.1(2) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C12 C7 C8 C9 0.8(3) . . . . ?
P1 C7 C8 C9 177.86(19) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C8 C9 C10 C11 1.5(5) . . . . ?
C9 C10 C11 C12 -0.9(5) . . . . ?
C8 C7 C12 C11 -0.2(3) . . . . ?
P1 C7 C12 C11 -177.4(2) . . . . ?
C10 C11 C12 C7 0.2(4) . . . . ?
C18 C13 C14 C15 0.1(4) . . . . ?
P1 C13 C14 C15 179.72(19) . . . . ?
C13 C14 C15 C16 -0.7(4) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 1.6(4) . . . . ?
C15 C16 C17 C19 178.6(2) . . . . ?
C14 C13 C18 C17 1.4(3) . . . . ?
P1 C13 C18 C17 -178.21(17) . . . . ?
C16 C17 C18 C13 -2.2(3) . . . . ?
C19 C17 C18 C13 -179.1(2) . . . . ?
C16 C17 C19 N1 -33.1(3) . . . . ?
C18 C17 C19 N1 143.8(2) . . . . ?
C16 C17 C19 N2 144.8(2) . . . . ?
C18 C17 C19 N2 -38.3(3) . . . . ?
C25 C20 C21 C22 -1.8(4) . . . . ?
N2 C20 C21 C22 175.6(2) . . . . ?
C20 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C21 C20 C25 C24 1.3(4) . . . . ?
N2 C20 C25 C24 -176.1(2) . . . . ?
C23 C24 C25 C20 0.4(4) . . . . ?
C39 C26 C27 C28 174.6(2) . . . . ?
N2 C26 C27 C28 0.9(4) . . . . ?
C39 C26 C27 C32 -1.5(3) . . . . ?
N2 C26 C27 C32 -175.2(2) . . . . ?
C32 C27 C28 C29 1.0(4) . . . . ?
C26 C27 C28 C29 -175.0(2) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C32 1.2(5) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C30 C31 C32 C33 177.3(3) . . . . ?
C28 C27 C32 C31 -1.1(3) . . . . ?
C26 C27 C32 C31 175.3(2) . . . . ?
C28 C27 C32 C33 -178.4(2) . . . . ?
C26 C27 C32 C33 -2.0(3) . . . . ?
C31 C32 C33 C38 -174.0(2) . . . . ?
C27 C32 C33 C38 3.2(3) . . . . ?
C31 C32 C33 C34 3.7(4) . . . . ?
C27 C32 C33 C34 -179.2(2) . . . . ?
C38 C33 C34 C35 0.2(4) . . . . ?
C32 C33 C34 C35 -177.5(3) . . . . ?
C33 C34 C35 C36 0.1(5) . . . . ?
C34 C35 C36 C37 -0.7(5) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C37 C38 C33 -0.7(4) . . . . ?
C36 C37 C38 C39 177.9(2) . . . . ?
C34 C33 C38 C37 0.0(4) . . . . ?
C32 C33 C38 C37 177.8(2) . . . . ?
C34 C33 C38 C39 -178.6(2) . . . . ?
C32 C33 C38 C39 -0.8(3) . . . . ?
N2 C26 C39 N1 1.2(3) . . . . ?
C27 C26 C39 N1 -174.0(2) . . . . ?
N2 C26 C39 C38 179.2(2) . . . . ?
C27 C26 C39 C38 4.0(4) . . . . ?
C37 C38 C39 C26 178.7(2) . . . . ?
C33 C38 C39 C26 -2.7(3) . . . . ?
C37 C38 C39 N1 -3.6(4) . . . . ?
C33 C38 C39 N1 174.9(2) . . . . ?
N2 C19 N1 C39 -0.1(2) . . . . ?
C17 C19 N1 C39 178.1(2) . . . . ?
C26 C39 N1 C19 -0.7(3) . . . . ?
C38 C39 N1 C19 -178.6(2) . . . . ?
N1 C19 N2 C26 0.8(2) . . . . ?
C17 C19 N2 C26 -177.3(2) . . . . ?
N1 C19 N2 C20 173.3(2) . . . . ?
C17 C19 N2 C20 -4.9(3) . . . . ?
C39 C26 N2 C19 -1.2(2) . . . . ?
C27 C26 N2 C19 173.4(2) . . . . ?
C39 C26 N2 C20 -173.6(2) . . . . ?
C27 C26 N2 C20 0.9(4) . . . . ?
C25 C20 N2 C19 -75.3(3) . . . . ?
C21 C20 N2 C19 107.3(3) . . . . ?
C25 C20 N2 C26 95.6(3) . . . . ?
C21 C20 N2 C26 -81.8(3) . . . . ?
C6 C1 P1 O1 28.2(2) . . . . ?
C2 C1 P1 O1 -152.87(19) . . . . ?
C6 C1 P1 C7 -93.6(2) . . . . ?
C2 C1 P1 C7 85.4(2) . . . . ?
C6 C1 P1 C13 151.85(19) . . . . ?
C2 C1 P1 C13 -29.2(2) . . . . ?
C8 C7 P1 O1 -154.73(18) . . . . ?
C12 C7 P1 O1 22.4(2) . . . . ?
C8 C7 P1 C1 -31.7(2) . . . . ?
C12 C7 P1 C1 145.37(18) . . . . ?
C8 C7 P1 C13 81.3(2) . . . . ?
C12 C7 P1 C13 -101.62(18) . . . . ?
C18 C13 P1 O1 -146.13(19) . . . . ?
C14 C13 P1 O1 34.3(2) . . . . ?
C18 C13 P1 C1 90.2(2) . . . . ?
C14 C13 P1 C1 -89.36(19) . . . . ?
C18 C13 P1 C7 -23.4(2) . . . . ?
C14 C13 P1 C7 157.06(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 970126'
