# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_N-Boc_phenophosphazinine_P_sulfide
_database_code_depnum_ccdc_archive 'CCDC 1827226'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H28 N O2 P S'
_chemical_formula_moiety         'C26 H28 N O2 P S'
_chemical_formula_weight         449.55
_chemical_melting_point          482

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.3068(5)
_cell_length_b                   11.0204(5)
_cell_length_c                   12.9700(6)
_cell_angle_alpha                76.267(4)
_cell_angle_beta                 79.407(4)
_cell_angle_gamma                66.841(5)
_cell_volume                     1181.99(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7965
_cell_measurement_theta_min      4.42
_cell_measurement_theta_max      74.06
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.400
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476.00
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.209
_exptl_absorpt_correction_T_max  0.444

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            10876
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_theta_max         74.189
_diffrn_reflns_theta_min         3.526
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4645
_reflns_number_gt                4340
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1354
_refine_ls_wR_factor_gt          0.1335
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4645
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0861P)²+0.5252P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.79364(6) 0.91755(5) 0.85166(4) 0.04073(16) Uani 1 1 d . . . . .
P1 P 0.74714(5) 0.80337(4) 0.77878(3) 0.02660(14) Uani 1 1 d . . . . .
O1 O 0.73893(18) 0.54838(14) 0.54457(11) 0.0404(3) Uani 1 1 d . . . . .
O2 O 0.60350(17) 0.50032(13) 0.70355(11) 0.0377(3) Uani 1 1 d . . . . .
N1 N 0.60581(18) 0.70676(15) 0.64871(12) 0.0284(3) Uani 1 1 d . . . . .
C1 C 0.5509(2) 0.80013(17) 0.81003(15) 0.0294(4) Uani 1 1 d . . . . .
C2 C 0.4460(2) 0.8553(2) 0.89303(16) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.4757 0.8961 0.9371 0.046 Uiso 1 1 calc R U . . .
C3 C 0.2979(3) 0.8493(2) 0.90995(19) 0.0452(5) Uani 1 1 d . . . . .
H3 H 0.2263 0.8866 0.9657 0.054 Uiso 1 1 calc R U . . .
C4 C 0.2542(2) 0.7889(2) 0.84561(19) 0.0438(5) Uani 1 1 d . . . . .
H4 H 0.1540 0.7834 0.8591 0.053 Uiso 1 1 calc R U . . .
C5 C 0.3563(2) 0.7365(2) 0.76137(17) 0.0373(4) Uani 1 1 d . . . . .
H5 H 0.3256 0.6960 0.7176 0.045 Uiso 1 1 calc R U . . .
C6 C 0.5043(2) 0.74445(17) 0.74230(14) 0.0282(4) Uani 1 1 d . . . . .
C7 C 0.7334(2) 0.86413(17) 0.63705(14) 0.0276(4) Uani 1 1 d . . . . .
C8 C 0.7835(2) 0.96738(18) 0.57977(16) 0.0342(4) Uani 1 1 d . . . . .
H8 H 0.8223 1.0115 0.6152 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7757(3) 1.0046(2) 0.47050(17) 0.0396(4) Uani 1 1 d . . . . .
H9 H 0.8100 1.0736 0.4317 0.047 Uiso 1 1 calc R U . . .
C10 C 0.7173(3) 0.9399(2) 0.41834(16) 0.0383(4) Uani 1 1 d . . . . .
H10 H 0.7143 0.9642 0.3440 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6632(2) 0.83974(19) 0.47508(15) 0.0341(4) Uani 1 1 d . . . . .
H11 H 0.6226 0.7970 0.4396 0.041 Uiso 1 1 calc R U . . .
C12 C 0.6696(2) 0.80324(17) 0.58479(14) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.8822(2) 0.62810(17) 0.79711(14) 0.0272(4) Uani 1 1 d . . . . .
C14 C 0.8602(2) 0.53699(18) 0.89035(14) 0.0305(4) Uani 1 1 d . . . . .
C15 C 0.9624(2) 0.40409(19) 0.90273(15) 0.0345(4) Uani 1 1 d . . . . .
H15 H 0.9481 0.3444 0.9652 0.041 Uiso 1 1 calc R U . . .
C16 C 1.0848(2) 0.35611(19) 0.82641(16) 0.0342(4) Uani 1 1 d . . . . .
C17 C 1.1078(2) 0.4478(2) 0.73745(16) 0.0339(4) Uani 1 1 d . . . . .
H17 H 1.1916 0.4171 0.6855 0.041 Uiso 1 1 calc R U . . .
C18 C 1.0125(2) 0.58294(19) 0.72166(15) 0.0302(4) Uani 1 1 d . . . . .
C19 C 0.7329(3) 0.5753(2) 0.98006(16) 0.0404(5) Uani 1 1 d . . . . .
H19A H 0.7171 0.6642 0.9904 0.048 Uiso 1 1 calc R U . . .
H19B H 0.7637 0.5111 1.0451 0.048 Uiso 1 1 calc R U . . .
H19C H 0.6360 0.5754 0.9625 0.048 Uiso 1 1 calc R U . . .
C20 C 1.1886(3) 0.2102(2) 0.8404(2) 0.0482(5) Uani 1 1 d . . . . .
H20A H 1.2836 0.1989 0.7917 0.058 Uiso 1 1 calc R U . . .
H20B H 1.1333 0.1589 0.8252 0.058 Uiso 1 1 calc R U . . .
H20C H 1.2159 0.1784 0.9132 0.058 Uiso 1 1 calc R U . . .
C21 C 1.0614(2) 0.6716(2) 0.62573(18) 0.0427(5) Uani 1 1 d . . . . .
H21A H 0.9973 0.6893 0.5689 0.051 Uiso 1 1 calc R U . . .
H21B H 1.1710 0.6269 0.6017 0.051 Uiso 1 1 calc R U . . .
H21C H 1.0474 0.7557 0.6449 0.051 Uiso 1 1 calc R U . . .
C22 C 0.6581(2) 0.57868(18) 0.62461(15) 0.0298(4) Uani 1 1 d . . . . .
C23 C 0.6470(2) 0.35576(18) 0.70254(16) 0.0331(4) Uani 1 1 d . . . . .
C24 C 0.5643(3) 0.3114(2) 0.8080(2) 0.0503(6) Uani 1 1 d . . . . .
H24A H 0.6045 0.3263 0.8658 0.060 Uiso 1 1 calc R U . . .
H24B H 0.5830 0.2166 0.8167 0.060 Uiso 1 1 calc R U . . .
H24C H 0.4523 0.3627 0.8089 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5802(3) 0.3413(2) 0.60968(19) 0.0418(5) Uani 1 1 d . . . . .
H25A H 0.4693 0.3966 0.6110 0.050 Uiso 1 1 calc R U . . .
H25B H 0.5936 0.2481 0.6156 0.050 Uiso 1 1 calc R U . . .
H25C H 0.6351 0.3700 0.5431 0.050 Uiso 1 1 calc R U . . .
C26 C 0.8224(3) 0.2842(2) 0.6996(2) 0.0472(5) Uani 1 1 d . . . . .
H26A H 0.8716 0.3128 0.6305 0.057 Uiso 1 1 calc R U . . .
H26B H 0.8477 0.1881 0.7114 0.057 Uiso 1 1 calc R U . . .
H26C H 0.8608 0.3056 0.7550 0.057 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.4 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.4'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 P1 1.9513(6) . ?
P1 C1 1.8096(19) . ?
P1 C7 1.8107(18) . ?
P1 C13 1.8302(18) . ?
O1 C22 1.198(2) . ?
O2 C22 1.336(2) . ?
O2 C23 1.484(2) . ?
N1 C22 1.393(2) . ?
N1 C6 1.431(2) . ?
N1 C12 1.438(2) . ?
C1 C2 1.392(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.384(3) . ?
C4 H4 0.9400 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9400 . ?
C7 C12 1.393(3) . ?
C7 C8 1.397(2) . ?
C8 C9 1.386(3) . ?
C8 H8 0.9400 . ?
C9 C10 1.389(3) . ?
C9 H9 0.9400 . ?
C10 C11 1.389(3) . ?
C10 H10 0.9400 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9400 . ?
C13 C18 1.413(3) . ?
C13 C14 1.417(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.506(3) . ?
C15 C16 1.385(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.387(3) . ?
C16 C20 1.502(3) . ?
C17 C18 1.389(3) . ?
C17 H17 0.9400 . ?
C18 C21 1.508(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C23 C26 1.506(3) . ?
C23 C24 1.514(3) . ?
C23 C25 1.518(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?

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
C1 P1 C7 95.72(8) . . ?
C1 P1 C13 106.40(8) . . ?
C7 P1 C13 107.79(8) . . ?
C1 P1 S1 115.76(6) . . ?
C7 P1 S1 114.53(6) . . ?
C13 P1 S1 114.72(6) . . ?
C22 O2 C23 121.30(14) . . ?
C22 N1 C6 123.36(15) . . ?
C22 N1 C12 119.57(15) . . ?
C6 N1 C12 116.64(14) . . ?
C2 C1 C6 120.19(17) . . ?
C2 C1 P1 123.47(15) . . ?
C6 C1 P1 116.26(13) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 120.44(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.74(19) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 119.3(2) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 119.96(17) . . ?
C5 C6 N1 120.96(17) . . ?
C1 C6 N1 118.86(15) . . ?
C12 C7 C8 119.80(17) . . ?
C12 C7 P1 117.18(13) . . ?
C8 C7 P1 123.02(14) . . ?
C9 C8 C7 119.78(18) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.02(18) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.58(18) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.43(18) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 120.31(16) . . ?
C11 C12 N1 121.92(16) . . ?
C7 C12 N1 117.72(15) . . ?
C18 C13 C14 119.13(16) . . ?
C18 C13 P1 121.04(13) . . ?
C14 C13 P1 119.78(13) . . ?
C15 C14 C13 119.19(17) . . ?
C15 C14 C19 116.70(17) . . ?
C13 C14 C19 124.10(16) . . ?
C16 C15 C14 122.43(18) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.49(17) . . ?
C15 C16 C20 120.88(19) . . ?
C17 C16 C20 121.63(19) . . ?
C16 C17 C18 122.92(18) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C17 C18 C13 118.64(17) . . ?
C17 C18 C21 116.36(17) . . ?
C13 C18 C21 124.95(17) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O1 C22 O2 127.53(17) . . ?
O1 C22 N1 123.33(17) . . ?
O2 C22 N1 109.14(15) . . ?
O2 C23 C26 110.41(16) . . ?
O2 C23 C24 101.35(15) . . ?
C26 C23 C24 111.46(19) . . ?
O2 C23 C25 109.44(16) . . ?
C26 C23 C25 112.69(17) . . ?
C24 C23 C25 110.91(18) . . ?
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 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C7 P1 C1 C2 -131.48(16) . . . . ?
C13 P1 C1 C2 118.06(16) . . . . ?
S1 P1 C1 C2 -10.70(18) . . . . ?
C7 P1 C1 C6 45.33(15) . . . . ?
C13 P1 C1 C6 -65.14(15) . . . . ?
S1 P1 C1 C6 166.10(12) . . . . ?
C6 C1 C2 C3 2.6(3) . . . . ?
P1 C1 C2 C3 179.24(15) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -1.7(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C4 C5 C6 N1 -172.19(17) . . . . ?
C2 C1 C6 C5 -3.9(3) . . . . ?
P1 C1 C6 C5 179.19(14) . . . . ?
C2 C1 C6 N1 170.83(16) . . . . ?
P1 C1 C6 N1 -6.1(2) . . . . ?
C22 N1 C6 C5 -59.8(2) . . . . ?
C12 N1 C6 C5 127.71(18) . . . . ?
C22 N1 C6 C1 125.50(19) . . . . ?
C12 N1 C6 C1 -47.0(2) . . . . ?
C1 P1 C7 C12 -45.50(15) . . . . ?
C13 P1 C7 C12 63.78(16) . . . . ?
S1 P1 C7 C12 -167.23(12) . . . . ?
C1 P1 C7 C8 134.55(16) . . . . ?
C13 P1 C7 C8 -116.17(16) . . . . ?
S1 P1 C7 C8 12.82(18) . . . . ?
C12 C7 C8 C9 -2.8(3) . . . . ?
P1 C7 C8 C9 177.15(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C10 C11 C12 N1 175.74(17) . . . . ?
C8 C7 C12 C11 3.4(3) . . . . ?
P1 C7 C12 C11 -176.53(14) . . . . ?
C8 C7 C12 N1 -174.07(16) . . . . ?
P1 C7 C12 N1 6.0(2) . . . . ?
C22 N1 C12 C11 56.6(2) . . . . ?
C6 N1 C12 C11 -130.63(18) . . . . ?
C22 N1 C12 C7 -125.93(18) . . . . ?
C6 N1 C12 C7 46.8(2) . . . . ?
C1 P1 C13 C18 135.60(15) . . . . ?
C7 P1 C13 C18 33.85(16) . . . . ?
S1 P1 C13 C18 -95.04(14) . . . . ?
C1 P1 C13 C14 -46.97(16) . . . . ?
C7 P1 C13 C14 -148.72(14) . . . . ?
S1 P1 C13 C14 82.39(15) . . . . ?
C18 C13 C14 C15 -3.2(3) . . . . ?
P1 C13 C14 C15 179.34(14) . . . . ?
C18 C13 C14 C19 175.47(18) . . . . ?
P1 C13 C14 C19 -2.0(3) . . . . ?
C13 C14 C15 C16 -0.9(3) . . . . ?
C19 C14 C15 C16 -179.67(19) . . . . ?
C14 C15 C16 C17 3.1(3) . . . . ?
C14 C15 C16 C20 -177.14(19) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C20 C16 C17 C18 179.07(19) . . . . ?
C16 C17 C18 C13 -2.8(3) . . . . ?
C16 C17 C18 C21 174.86(19) . . . . ?
C14 C13 C18 C17 5.0(3) . . . . ?
P1 C13 C18 C17 -177.59(13) . . . . ?
C14 C13 C18 C21 -172.52(18) . . . . ?
P1 C13 C18 C21 4.9(3) . . . . ?
C23 O2 C22 O1 3.3(3) . . . . ?
C23 O2 C22 N1 -176.84(16) . . . . ?
C6 N1 C22 O1 177.51(17) . . . . ?
C12 N1 C22 O1 -10.2(3) . . . . ?
C6 N1 C22 O2 -2.4(2) . . . . ?
C12 N1 C22 O2 169.84(15) . . . . ?
C22 O2 C23 C26 59.3(2) . . . . ?
C22 O2 C23 C24 177.56(18) . . . . ?
C22 O2 C23 C25 -65.3(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================


_chemical_name_systematic        
'tert-butyl 10-mesityl-5H-phenophosphazinine-5-carboxylate 10-sulfide'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane-ethyl acetate'
####################################################################### 
# 
# 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_1_apo
_database_code_depnum_ccdc_archive 'CCDC 1830826'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H48 N4 P2 S2'
_chemical_formula_moiety         'C62 H48 N4 P2 S2'
_chemical_formula_weight         975.16
_chemical_melting_point          321

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 4/n'
_space_group_name_Hall           '-P 4a'
_space_group_IT_number           85
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,+Z
3 1/2-Y,+X,+Z
4 +Y,1/2-X,+Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-Z
7 -1/2+Y,-X,-Z
8 -Y,-1/2+X,-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.7603
_cell_length_b                   31.7603
_cell_length_c                   11.0024
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     11098.3041
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      61.49
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4080.00
_exptl_absorpt_coefficient_mu    1.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_T_max  0.917

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            34545
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_theta_max         74.455
_diffrn_reflns_theta_min         2.783
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       6
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10944
_reflns_number_gt                5818
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.4462
_refine_ls_R_factor_gt           0.4009
_refine_ls_wR_factor_ref         0.7411
_refine_ls_wR_factor_gt          0.7201
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10944
_refine_ls_number_parameters     287
_refine_ls_goodness_of_fit_ref   2.077
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         5.37
_refine_diff_density_min         -1.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5305(2) 0.7163(2) 0.2666(5) 0.0921(18) Uiso 1 1 d . . . . .
S2 S 0.4774(3) 0.0972(3) 0.0768(8) 0.124(3) Uiso 1 1 d . . . . .
P1 P 0.55234(15) 0.65906(15) 0.2634(4) 0.0602(12) Uiso 1 1 d . . . . .
P2 P 0.5079(2) 0.1373(2) 0.1771(6) 0.0951(19) Uiso 1 1 d . . . . .
N1 N 0.6133(5) 0.3716(5) 0.2667(12) 0.063(4) Uiso 1 1 d . . . . .
N2 N 0.5587(4) 0.5659(4) 0.2706(12) 0.057(3) Uiso 1 1 d . . . . .
N3 N 0.7027(5) 0.3682(5) 0.2631(13) 0.071(4) Uiso 1 1 d . . . . .
N4 N 0.5414(5) 0.1850(4) 0.3821(13) 0.063(4) Uiso 1 1 d . . . . .
C1 C 0.6373(5) 0.4072(5) 0.2581(13) 0.053(4) Uiso 1 1 d . . . . .
C2 C 0.6817(5) 0.4044(5) 0.2546(12) 0.044(3) Uiso 1 1 d . . . . .
C3 C 0.7052(5) 0.4440(5) 0.2462(13) 0.053(4) Uiso 1 1 d . . . . .
H3 H 0.735066 0.443461 0.241752 0.064 Uiso 1 1 calc R U . . .
C4 C 0.6851(5) 0.4805(5) 0.2447(12) 0.046(3) Uiso 1 1 d . . . . .
H4 H 0.701336 0.505560 0.240100 0.055 Uiso 1 1 calc R U . . .
C5 C 0.6405(4) 0.4843(4) 0.2497(10) 0.037(3) Uiso 1 1 d . . . . .
C6 C 0.6153(6) 0.4459(6) 0.2597(14) 0.057(4) Uiso 1 1 d . . . . .
C7 C 0.5723(6) 0.4503(6) 0.2693(15) 0.064(4) Uiso 1 1 d . . . . .
H7 H 0.554984 0.425909 0.272873 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5546(6) 0.4884(6) 0.2736(15) 0.062(4) Uiso 1 1 d . . . . .
H8 H 0.524965 0.490309 0.284182 0.074 Uiso 1 1 calc R U . . .
C9 C 0.5781(5) 0.5260(5) 0.2630(13) 0.054(4) Uiso 1 1 d . . . . .
C10 C 0.6204(5) 0.5227(5) 0.2500(11) 0.044(3) Uiso 1 1 d . . . . .
H10 H 0.636681 0.547622 0.240903 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5517(7) 0.5833(7) 0.3837(19) 0.081(5) Uiso 1 1 d . . . . .
C12 C 0.5582(6) 0.5592(7) 0.5050(19) 0.079(5) Uiso 1 1 d . . . . .
H12 H 0.567468 0.530730 0.503136 0.095 Uiso 1 1 calc R U . . .
C13 C 0.5506(8) 0.5789(9) 0.619(3) 0.115(8) Uiso 1 1 d . . . . .
H13 H 0.555393 0.562690 0.690022 0.137 Uiso 1 1 calc R U . . .
C14 C 0.5367(9) 0.6201(10) 0.635(3) 0.127(10) Uiso 1 1 d . . . . .
H14 H 0.527900 0.630639 0.711450 0.152 Uiso 1 1 calc R U . . .
C15 C 0.5366(9) 0.6475(10) 0.519(3) 0.128(10) Uiso 1 1 d . . . . .
H15 H 0.531343 0.676874 0.523284 0.153 Uiso 1 1 calc R U . . .
C16 C 0.5451(7) 0.6266(7) 0.402(2) 0.083(6) Uiso 1 1 d . . . . .
C17 C 0.5361(7) 0.5813(7) 0.181(2) 0.086(6) Uiso 1 1 d . . . . .
C18 C 0.5194(6) 0.5560(7) 0.0909(18) 0.076(5) Uiso 1 1 d . . . . .
H18 H 0.526828 0.527004 0.088070 0.091 Uiso 1 1 calc R U . . .
C19 C 0.4922(7) 0.5721(7) 0.005(2) 0.085(6) Uiso 1 1 d . . . . .
H19 H 0.482523 0.553966 -0.057493 0.102 Uiso 1 1 calc R U . . .
C20 C 0.4793(8) 0.6106(8) 0.006(2) 0.094(7) Uiso 1 1 d . . . . .
H20 H 0.457416 0.618689 -0.048503 0.113 Uiso 1 1 calc R U . . .
C21 C 0.4966(6) 0.6404(7) 0.0831(19) 0.079(5) Uiso 1 1 d . . . . .
H21 H 0.489762 0.669479 0.078498 0.094 Uiso 1 1 calc R U . . .
C22 C 0.5249(6) 0.6242(6) 0.1683(18) 0.071(5) Uiso 1 1 d . . . . .
C23 C 0.6072(5) 0.6563(5) 0.2404(13) 0.049(3) Uiso 1 1 d . . . . .
C24 C 0.6337(12) 0.6580(12) 0.336(4) 0.148(12) Uiso 1 1 d . . . . .
C25 C 0.6826(9) 0.6527(9) 0.288(3) 0.108(8) Uiso 1 1 d . . . . .
H25 H 0.705499 0.655485 0.343424 0.130 Uiso 1 1 calc R U . . .
C26 C 0.6886(8) 0.6456(8) 0.187(2) 0.098(7) Uiso 1 1 d . . . . .
C27 C 0.6601(11) 0.6456(11) 0.074(4) 0.147(12) Uiso 1 1 d . . . . .
H27 H 0.669330 0.641915 -0.007153 0.176 Uiso 1 1 calc R U . . .
C28 C 0.6214(7) 0.6513(7) 0.108(2) 0.084(6) Uiso 1 1 d . . . . .
C29 C 0.6284(12) 0.6715(12) 0.438(4) 0.165(14) Uiso 1 1 d . . . . .
H29A H 0.598887 0.667385 0.461614 0.199 Uiso 1 1 calc R U . . .
H29B H 0.635139 0.701554 0.439775 0.199 Uiso 1 1 calc R U . . .
H29C H 0.646694 0.656360 0.494769 0.199 Uiso 1 1 calc R U . . .
C30 C 0.7314(16) 0.6294(16) 0.147(5) 0.23(2) Uiso 1 1 d . . . . .
H30A H 0.747526 0.620625 0.218624 0.279 Uiso 1 1 calc R U . . .
H30B H 0.746660 0.651712 0.104180 0.279 Uiso 1 1 calc R U . . .
H30C H 0.727681 0.605209 0.092549 0.279 Uiso 1 1 calc R U . . .
C31 C 0.5901(9) 0.6540(9) -0.006(3) 0.115(9) Uiso 1 1 d . . . . .
H31A H 0.582300 0.625468 -0.031800 0.139 Uiso 1 1 calc R U . . .
H31B H 0.604102 0.668555 -0.073345 0.139 Uiso 1 1 calc R U . . .
H31C H 0.564710 0.669514 0.017315 0.139 Uiso 1 1 calc R U . . .
C32 C 0.6354(8) 0.3365(8) 0.287(2) 0.090(6) Uiso 1 1 d . . . . .
C33 C 0.6101(7) 0.2983(7) 0.312(2) 0.080(5) Uiso 1 1 d . . . . .
C34 C 0.6324(8) 0.2595(7) 0.330(2) 0.092(6) Uiso 1 1 d . . . . .
C35 C 0.6760(10) 0.2605(10) 0.324(3) 0.130(10) Uiso 1 1 d . . . . .
H35 H 0.692029 0.237762 0.355614 0.156 Uiso 1 1 calc R U . . .
C36 C 0.6972(10) 0.2962(10) 0.268(2) 0.110(8) Uiso 1 1 d . . . . .
H36 H 0.722612 0.292394 0.223815 0.132 Uiso 1 1 calc R U . . .
C37 C 0.6810(7) 0.3329(7) 0.2805(19) 0.080(6) Uiso 1 1 d . . . . .
C38 C 0.5658(7) 0.2995(7) 0.335(2) 0.087(6) Uiso 1 1 d . . . . .
H38 H 0.550752 0.325304 0.333675 0.104 Uiso 1 1 calc R U . . .
C39 C 0.5457(8) 0.2619(8) 0.360(2) 0.101(7) Uiso 1 1 d . . . . .
H39 H 0.516200 0.262609 0.374057 0.122 Uiso 1 1 calc R U . . .
C40 C 0.5662(6) 0.2223(6) 0.3644(18) 0.071(5) Uiso 1 1 d . . . . .
C41 C 0.6080(8) 0.2221(9) 0.361(2) 0.108(8) Uiso 1 1 d . . . . .
H41 H 0.622510 0.196753 0.379764 0.129 Uiso 1 1 calc R U . . .
C42 C 0.5583(8) 0.1469(8) 0.376(2) 0.095(7) Uiso 1 1 d . . . . .
C43 C 0.5929(7) 0.1293(7) 0.445(2) 0.084(6) Uiso 1 1 d . . . . .
H43 H 0.608741 0.147317 0.496782 0.100 Uiso 1 1 calc R U . . .
C44 C 0.6028(11) 0.0908(12) 0.440(3) 0.149(12) Uiso 1 1 d . . . . .
H44 H 0.625286 0.082031 0.490663 0.179 Uiso 1 1 calc R U . . .
C45 C 0.5863(9) 0.0628(10) 0.375(3) 0.118(9) Uiso 1 1 d . . . . .
H45 H 0.593247 0.034176 0.389888 0.142 Uiso 1 1 calc R U . . .
C46 C 0.5551(8) 0.0731(9) 0.271(2) 0.095(7) Uiso 1 1 d . . . . .
H46 H 0.546088 0.054137 0.209295 0.114 Uiso 1 1 calc R U . . .
C47 C 0.5412(8) 0.1187(8) 0.284(2) 0.087(6) Uiso 1 1 d . . . . .
C48 C 0.4994(8) 0.1879(8) 0.382(2) 0.094(6) Uiso 1 1 d . . . . .
C49 C 0.4745(7) 0.2103(6) 0.4707(19) 0.078(5) Uiso 1 1 d . . . . .
H49 H 0.487353 0.228965 0.527005 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4377(10) 0.2047(9) 0.472(3) 0.124(9) Uiso 1 1 d . . . . .
H50 H 0.422525 0.216346 0.538026 0.149 Uiso 1 1 calc R U . . .
C51 C 0.4135(11) 0.1820(10) 0.382(3) 0.142(11) Uiso 1 1 d . . . . .
H51 H 0.383963 0.179728 0.393198 0.170 Uiso 1 1 calc R U . . .
C52 C 0.4328(8) 0.1615(8) 0.2684(19) 0.084(6) Uiso 1 1 d . . . . .
H52 H 0.417069 0.148650 0.204923 0.101 Uiso 1 1 calc R U . . .
C53 C 0.4757(8) 0.1642(8) 0.2715(19) 0.085(6) Uiso 1 1 d . . . . .
C54 C 0.5385(5) 0.1807(5) 0.1071(15) 0.056(4) Uiso 1 1 d . . . . .
C55 C 0.5163(10) 0.2154(10) 0.075(3) 0.123(9) Uiso 1 1 d . . . . .
C56 C 0.5446(11) 0.2489(11) 0.033(3) 0.145(12) Uiso 1 1 d . . . . .
H56 H 0.532353 0.275255 0.012724 0.174 Uiso 1 1 calc R U . . .
C57 C 0.5890(10) 0.2447(10) 0.022(3) 0.122(9) Uiso 1 1 d . . . . .
C58 C 0.6059(13) 0.2067(12) 0.041(4) 0.163(13) Uiso 1 1 d . . . . .
H58 H 0.635402 0.202222 0.033307 0.195 Uiso 1 1 calc R U . . .
C59 C 0.5748(11) 0.1688(11) 0.077(3) 0.137(11) Uiso 1 1 d . . . . .
C60 C 0.4723(9) 0.2186(9) 0.052(3) 0.115(8) Uiso 1 1 d . . . . .
H60A H 0.459244 0.236983 0.112892 0.138 Uiso 1 1 calc R U . . .
H60B H 0.459462 0.190533 0.056525 0.138 Uiso 1 1 calc R U . . .
H60C H 0.467786 0.230383 -0.029185 0.138 Uiso 1 1 calc R U . . .
C61 C 0.6166(10) 0.2844(11) -0.007(3) 0.148(12) Uiso 1 1 d . . . . .
H61A H 0.608603 0.295960 -0.086221 0.178 Uiso 1 1 calc R U . . .
H61B H 0.646403 0.276379 -0.008406 0.178 Uiso 1 1 calc R U . . .
H61C H 0.612131 0.305799 0.056068 0.178 Uiso 1 1 calc R U . . .
C62 C 0.5960(8) 0.1281(8) 0.056(2) 0.099(7) Uiso 1 1 d . . . . .
H62A H 0.574927 0.105615 0.051216 0.119 Uiso 1 1 calc R U . . .
H62B H 0.615409 0.122268 0.123257 0.119 Uiso 1 1 calc R U . . .
H62C H 0.611847 0.129282 -0.020412 0.119 Uiso 1 1 calc R U . . .

#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 P1 1.944(8) . ?
S2 P2 1.944(11) . ?
P1 C22 1.75(2) . ?
P1 C23 1.762(17) . ?
P1 C16 1.85(2) . ?
P2 C47 1.69(2) . ?
P2 C53 1.69(2) . ?
P2 C54 1.855(18) . ?
N1 C32 1.34(3) . ?
N1 C1 1.37(2) . ?
N2 C17 1.32(3) . ?
N2 C11 1.38(2) . ?
N2 C9 1.41(2) . ?
N3 C37 1.33(3) . ?
N3 C2 1.33(2) . ?
N4 C42 1.33(3) . ?
N4 C48 1.34(3) . ?
N4 C40 1.44(2) . ?
C1 C6 1.41(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.47(2) . ?
C3 C4 1.32(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.42(2) . ?
C4 H4 0.9500 . ?
C5 C10 1.38(2) . ?
C5 C6 1.46(2) . ?
C6 C7 1.38(3) . ?
C7 C8 1.33(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.41(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.35(2) . ?
C10 H10 0.9500 . ?
C11 C16 1.41(3) . ?
C11 C12 1.55(3) . ?
C12 C13 1.42(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.39(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.54(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.48(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.38(3) . ?
C17 C22 1.42(3) . ?
C18 C19 1.38(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.29(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9500 . ?
C23 C24 1.35(4) . ?
C23 C28 1.54(3) . ?
C24 C29 1.21(5) . ?
C24 C25 1.65(4) . ?
C25 C26 1.16(4) . ?
C25 H25 0.9500 . ?
C26 C30 1.52(5) . ?
C26 C27 1.53(4) . ?
C27 C28 1.29(4) . ?
C27 H27 0.9500 . ?
C28 C31 1.60(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C37 1.46(3) . ?
C32 C33 1.48(3) . ?
C33 C38 1.43(3) . ?
C33 C34 1.44(3) . ?
C34 C35 1.39(4) . ?
C34 C41 1.46(3) . ?
C35 C36 1.45(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.28(4) . ?
C36 H36 0.9500 . ?
C38 C39 1.38(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.42(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.33(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.45(3) . ?
C42 C47 1.46(3) . ?
C43 C44 1.26(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.26(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.55(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.52(3) . ?
C46 H46 0.9500 . ?
C48 C49 1.45(3) . ?
C48 C53 1.61(3) . ?
C49 C50 1.18(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.45(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.53(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.37(3) . ?
C52 H52 0.9500 . ?
C54 C59 1.26(3) . ?
C54 C55 1.35(3) . ?
C55 C60 1.42(4) . ?
C55 C56 1.47(4) . ?
C56 C57 1.42(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.34(4) . ?
C57 C61 1.57(4) . ?
C58 C59 1.61(5) . ?
C58 H58 0.9500 . ?
C59 C62 1.48(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
C22 P1 C23 112.0(8) . . ?
C22 P1 C16 94.4(9) . . ?
C23 P1 C16 102.3(9) . . ?
C22 P1 S1 115.0(7) . . ?
C23 P1 S1 113.6(6) . . ?
C16 P1 S1 117.4(7) . . ?
C47 P2 C53 97.3(12) . . ?
C47 P2 C54 102.7(10) . . ?
C53 P2 C54 101.3(10) . . ?
C47 P2 S2 118.6(9) . . ?
C53 P2 S2 112.3(9) . . ?
C54 P2 S2 120.8(7) . . ?
C32 N1 C1 114.1(17) . . ?
C17 N2 C11 116.2(17) . . ?
C17 N2 C9 121.8(16) . . ?
C11 N2 C9 118.9(14) . . ?
C37 N3 C2 118.6(17) . . ?
C42 N4 C48 117.7(18) . . ?
C42 N4 C40 121.7(17) . . ?
C48 N4 C40 119.4(17) . . ?
N1 C1 C6 116.3(15) . . ?
N1 C1 C2 120.5(15) . . ?
C6 C1 C2 123.2(15) . . ?
N3 C2 C1 123.5(15) . . ?
N3 C2 C3 119.2(14) . . ?
C1 C2 C3 117.2(14) . . ?
C4 C3 C2 120.4(15) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 123.6(15) . . ?
C3 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C10 C5 C4 122.3(13) . . ?
C10 C5 C6 119.1(13) . . ?
C4 C5 C6 118.5(13) . . ?
C7 C6 C1 125.4(17) . . ?
C7 C6 C5 117.6(16) . . ?
C1 C6 C5 117.1(15) . . ?
C8 C7 C6 120.8(18) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.7(18) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 N2 120.5(15) . . ?
C10 C9 C8 118.0(16) . . ?
N2 C9 C8 121.5(15) . . ?
C9 C10 C5 121.8(14) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
N2 C11 C16 122.9(19) . . ?
N2 C11 C12 123.8(18) . . ?
C16 C11 C12 112.5(18) . . ?
C13 C12 C11 121(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 125(3) . . ?
C14 C13 H13 117.3 . . ?
C12 C13 H13 117.3 . . ?
C13 C14 C15 115(3) . . ?
C13 C14 H14 122.4 . . ?
C15 C14 H14 122.4 . . ?
C16 C15 C14 118(3) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C11 C16 C15 126(2) . . ?
C11 C16 P1 114.2(16) . . ?
C15 C16 P1 119.5(19) . . ?
N2 C17 C18 122(2) . . ?
N2 C17 C22 125(2) . . ?
C18 C17 C22 113(2) . . ?
C19 C18 C17 121(2) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 123(2) . . ?
C20 C19 H19 118.3 . . ?
C18 C19 H19 118.3 . . ?
C19 C20 C21 121(2) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C21 C22 115(2) . . ?
C20 C21 H21 122.7 . . ?
C22 C21 H21 122.7 . . ?
C21 C22 C17 125.5(19) . . ?
C21 C22 P1 119.2(15) . . ?
C17 C22 P1 115.1(15) . . ?
C24 C23 C28 124(2) . . ?
C24 C23 P1 120(2) . . ?
C28 C23 P1 115.6(12) . . ?
C29 C24 C23 130(4) . . ?
C29 C24 C25 118(4) . . ?
C23 C24 C25 110(3) . . ?
C26 C25 C24 119(3) . . ?
C26 C25 H25 120.6 . . ?
C24 C25 H25 120.6 . . ?
C25 C26 C30 119(3) . . ?
C25 C26 C27 133(3) . . ?
C30 C26 C27 107(3) . . ?
C28 C27 C26 109(3) . . ?
C28 C27 H27 125.3 . . ?
C26 C27 H27 125.3 . . ?
C27 C28 C23 124(2) . . ?
C27 C28 C31 112(3) . . ?
C23 C28 C31 123.7(19) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C37 125(2) . . ?
N1 C32 C33 115(2) . . ?
C37 C32 C33 119(2) . . ?
C38 C33 C34 119(2) . . ?
C38 C33 C32 123(2) . . ?
C34 C33 C32 118(2) . . ?
C35 C34 C33 118(2) . . ?
C35 C34 C41 124(2) . . ?
C33 C34 C41 118(2) . . ?
C34 C35 C36 120(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119(3) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 N3 123(2) . . ?
C36 C37 C32 118(2) . . ?
N3 C37 C32 117(2) . . ?
C39 C38 C33 118(2) . . ?
C39 C38 H38 121.0 . . ?
C33 C38 H38 121.0 . . ?
C38 C39 C40 124(2) . . ?
C38 C39 H39 118.0 . . ?
C40 C39 H39 118.0 . . ?
C41 C40 C39 118(2) . . ?
C41 C40 N4 123.2(19) . . ?
C39 C40 N4 119.0(18) . . ?
C40 C41 C34 122(2) . . ?
C40 C41 H41 118.9 . . ?
C34 C41 H41 118.9 . . ?
N4 C42 C43 129(2) . . ?
N4 C42 C47 116(2) . . ?
C43 C42 C47 114(2) . . ?
C44 C43 C42 122(3) . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C45 C44 C43 128(4) . . ?
C45 C44 H44 116.2 . . ?
C43 C44 H44 116.2 . . ?
C44 C45 C46 123(3) . . ?
C44 C45 H45 118.7 . . ?
C46 C45 H45 118.7 . . ?
C47 C46 C45 108(2) . . ?
C47 C46 H46 125.8 . . ?
C45 C46 H46 125.8 . . ?
C42 C47 C46 123(2) . . ?
C42 C47 P2 120.2(18) . . ?
C46 C47 P2 116.6(17) . . ?
N4 C48 C49 125(2) . . ?
N4 C48 C53 115.9(19) . . ?
C49 C48 C53 119(2) . . ?
C50 C49 C48 118(3) . . ?
C50 C49 H49 120.9 . . ?
C48 C49 H49 120.9 . . ?
C49 C50 C51 126(3) . . ?
C49 C50 H50 116.8 . . ?
C51 C50 H50 116.8 . . ?
C50 C51 C52 124(3) . . ?
C50 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C53 C52 C51 111(2) . . ?
C53 C52 H52 124.7 . . ?
C51 C52 H52 124.7 . . ?
C52 C53 C48 121(2) . . ?
C52 C53 P2 123.8(18) . . ?
C48 C53 P2 114.6(17) . . ?
C59 C54 C55 131(3) . . ?
C59 C54 P2 111(2) . . ?
C55 C54 P2 116.0(17) . . ?
C54 C55 C60 128(3) . . ?
C54 C55 C56 111(3) . . ?
C60 C55 C56 120(3) . . ?
C57 C56 C55 125(3) . . ?
C57 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?
C58 C57 C56 118(3) . . ?
C58 C57 C61 122(3) . . ?
C56 C57 C61 120(3) . . ?
C57 C58 C59 118(3) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 H58 121.1 . . ?
C54 C59 C62 136(3) . . ?
C54 C59 C58 114(3) . . ?
C62 C59 C58 110(3) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
C32 N1 C1 C6 -168.2(16) . . . . ?
C32 N1 C1 C2 8(2) . . . . ?
C37 N3 C2 C1 -3(2) . . . . ?
C37 N3 C2 C3 174.6(15) . . . . ?
N1 C1 C2 N3 -2(2) . . . . ?
C6 C1 C2 N3 174.3(14) . . . . ?
N1 C1 C2 C3 -179.5(13) . . . . ?
C6 C1 C2 C3 -3(2) . . . . ?
N3 C2 C3 C4 -176.1(13) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C10 178.9(13) . . . . ?
C3 C4 C5 C6 1.5(19) . . . . ?
N1 C1 C6 C7 0(2) . . . . ?
C2 C1 C6 C7 -176.5(15) . . . . ?
N1 C1 C6 C5 -179.6(12) . . . . ?
C2 C1 C6 C5 4(2) . . . . ?
C10 C5 C6 C7 0(2) . . . . ?
C4 C5 C6 C7 177.5(13) . . . . ?
C10 C5 C6 C1 179.5(12) . . . . ?
C4 C5 C6 C1 -2.9(19) . . . . ?
C1 C6 C7 C8 178.1(16) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 3(3) . . . . ?
C17 N2 C9 C10 108(2) . . . . ?
C11 N2 C9 C10 -93.1(19) . . . . ?
C17 N2 C9 C8 -75(2) . . . . ?
C11 N2 C9 C8 84(2) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C7 C8 C9 N2 -178.5(15) . . . . ?
N2 C9 C10 C5 176.0(13) . . . . ?
C8 C9 C10 C5 -1(2) . . . . ?
C4 C5 C10 C9 -175.5(13) . . . . ?
C6 C5 C10 C9 2.0(19) . . . . ?
C17 N2 C11 C16 -40(3) . . . . ?
C9 N2 C11 C16 159.9(19) . . . . ?
C17 N2 C11 C12 151.5(19) . . . . ?
C9 N2 C11 C12 -9(3) . . . . ?
N2 C11 C12 C13 180(2) . . . . ?
C16 C11 C12 C13 10(3) . . . . ?
C11 C12 C13 C14 1(4) . . . . ?
C12 C13 C14 C15 -10(4) . . . . ?
C13 C14 C15 C16 9(4) . . . . ?
N2 C11 C16 C15 179(2) . . . . ?
C12 C11 C16 C15 -11(3) . . . . ?
N2 C11 C16 P1 -7(3) . . . . ?
C12 C11 C16 P1 163.3(14) . . . . ?
C14 C15 C16 C11 3(4) . . . . ?
C14 C15 C16 P1 -172(2) . . . . ?
C22 P1 C16 C11 43.7(17) . . . . ?
C23 P1 C16 C11 -69.9(17) . . . . ?
S1 P1 C16 C11 164.9(14) . . . . ?
C22 P1 C16 C15 -141(2) . . . . ?
C23 P1 C16 C15 105(2) . . . . ?
S1 P1 C16 C15 -20(2) . . . . ?
C11 N2 C17 C18 -140(2) . . . . ?
C9 N2 C17 C18 20(3) . . . . ?
C11 N2 C17 C22 37(3) . . . . ?
C9 N2 C17 C22 -163.1(18) . . . . ?
N2 C17 C18 C19 173(2) . . . . ?
C22 C17 C18 C19 -5(3) . . . . ?
C17 C18 C19 C20 -3(4) . . . . ?
C18 C19 C20 C21 9(4) . . . . ?
C19 C20 C21 C22 -7(3) . . . . ?
C20 C21 C22 C17 -1(3) . . . . ?
C20 C21 C22 P1 174.7(16) . . . . ?
N2 C17 C22 C21 -171(2) . . . . ?
C18 C17 C22 C21 6(3) . . . . ?
N2 C17 C22 P1 13(3) . . . . ?
C18 C17 C22 P1 -169.4(16) . . . . ?
C23 P1 C22 C21 -117.6(16) . . . . ?
C16 P1 C22 C21 137.2(17) . . . . ?
S1 P1 C22 C21 14.1(19) . . . . ?
C23 P1 C22 C17 58.3(18) . . . . ?
C16 P1 C22 C17 -46.9(17) . . . . ?
S1 P1 C22 C17 -170.0(14) . . . . ?
C22 P1 C23 C24 -140(2) . . . . ?
C16 P1 C23 C24 -40(2) . . . . ?
S1 P1 C23 C24 88(2) . . . . ?
C22 P1 C23 C28 39.2(16) . . . . ?
C16 P1 C23 C28 139.2(14) . . . . ?
S1 P1 C23 C28 -93.2(13) . . . . ?
C28 C23 C24 C29 160(4) . . . . ?
P1 C23 C24 C29 -21(6) . . . . ?
C28 C23 C24 C25 -1(4) . . . . ?
P1 C23 C24 C25 177.7(16) . . . . ?
C29 C24 C25 C26 -169(4) . . . . ?
C23 C24 C25 C26 -5(4) . . . . ?
C24 C25 C26 C30 -164(3) . . . . ?
C24 C25 C26 C27 10(5) . . . . ?
C25 C26 C27 C28 -7(5) . . . . ?
C30 C26 C27 C28 168(3) . . . . ?
C26 C27 C28 C23 -1(4) . . . . ?
C26 C27 C28 C31 177(2) . . . . ?
C24 C23 C28 C27 4(4) . . . . ?
P1 C23 C28 C27 -175(2) . . . . ?
C24 C23 C28 C31 -174(3) . . . . ?
P1 C23 C28 C31 7(3) . . . . ?
C1 N1 C32 C37 -11(3) . . . . ?
C1 N1 C32 C33 173.2(16) . . . . ?
N1 C32 C33 C38 -12(3) . . . . ?
C37 C32 C33 C38 172(2) . . . . ?
N1 C32 C33 C34 178(2) . . . . ?
C37 C32 C33 C34 2(3) . . . . ?
C38 C33 C34 C35 -171(2) . . . . ?
C32 C33 C34 C35 0(3) . . . . ?
C38 C33 C34 C41 5(3) . . . . ?
C32 C33 C34 C41 176(2) . . . . ?
C33 C34 C35 C36 -17(4) . . . . ?
C41 C34 C35 C36 167(3) . . . . ?
C34 C35 C36 C37 34(4) . . . . ?
C35 C36 C37 N3 161(2) . . . . ?
C35 C36 C37 C32 -32(4) . . . . ?
C2 N3 C37 C36 167(2) . . . . ?
C2 N3 C37 C32 1(3) . . . . ?
N1 C32 C37 C36 -160(2) . . . . ?
C33 C32 C37 C36 15(3) . . . . ?
N1 C32 C37 N3 6(3) . . . . ?
C33 C32 C37 N3 -177.7(19) . . . . ?
C34 C33 C38 C39 -8(3) . . . . ?
C32 C33 C38 C39 -178(2) . . . . ?
C33 C38 C39 C40 1(4) . . . . ?
C38 C39 C40 C41 9(4) . . . . ?
C38 C39 C40 N4 -176(2) . . . . ?
C42 N4 C40 C41 -11(3) . . . . ?
C48 N4 C40 C41 -179(2) . . . . ?
C42 N4 C40 C39 174(2) . . . . ?
C48 N4 C40 C39 7(3) . . . . ?
C39 C40 C41 C34 -12(4) . . . . ?
N4 C40 C41 C34 173(2) . . . . ?
C35 C34 C41 C40 -179(3) . . . . ?
C33 C34 C41 C40 5(4) . . . . ?
C48 N4 C42 C43 -136(3) . . . . ?
C40 N4 C42 C43 57(3) . . . . ?
C48 N4 C42 C47 47(3) . . . . ?
C40 N4 C42 C47 -120(2) . . . . ?
N4 C42 C43 C44 172(3) . . . . ?
C47 C42 C43 C44 -11(4) . . . . ?
C42 C43 C44 C45 2(5) . . . . ?
C43 C44 C45 C46 11(6) . . . . ?
C44 C45 C46 C47 -13(4) . . . . ?
N4 C42 C47 C46 -176(2) . . . . ?
C43 C42 C47 C46 7(3) . . . . ?
N4 C42 C47 P2 10(3) . . . . ?
C43 C42 C47 P2 -167.5(18) . . . . ?
C45 C46 C47 C42 4(3) . . . . ?
C45 C46 C47 P2 178.3(18) . . . . ?
C53 P2 C47 C42 -48(2) . . . . ?
C54 P2 C47 C42 56(2) . . . . ?
S2 P2 C47 C42 -168.0(16) . . . . ?
C53 P2 C47 C46 138.0(19) . . . . ?
C54 P2 C47 C46 -118.6(18) . . . . ?
S2 P2 C47 C46 18(2) . . . . ?
C42 N4 C48 C49 127(2) . . . . ?
C40 N4 C48 C49 -65(3) . . . . ?
C42 N4 C48 C53 -53(3) . . . . ?
C40 N4 C48 C53 114(2) . . . . ?
N4 C48 C49 C50 -168(3) . . . . ?
C53 C48 C49 C50 12(3) . . . . ?
C48 C49 C50 C51 -9(5) . . . . ?
C49 C50 C51 C52 0(5) . . . . ?
C50 C51 C52 C53 6(4) . . . . ?
C51 C52 C53 C48 -2(3) . . . . ?
C51 C52 C53 P2 168(2) . . . . ?
N4 C48 C53 C52 174(2) . . . . ?
C49 C48 C53 C52 -7(3) . . . . ?
N4 C48 C53 P2 3(3) . . . . ?
C49 C48 C53 P2 -177.3(17) . . . . ?
C47 P2 C53 C52 -132(2) . . . . ?
C54 P2 C53 C52 124(2) . . . . ?
S2 P2 C53 C52 -7(2) . . . . ?
C47 P2 C53 C48 38.5(19) . . . . ?
C54 P2 C53 C48 -66.1(18) . . . . ?
S2 P2 C53 C48 163.6(14) . . . . ?
C47 P2 C54 C59 51(2) . . . . ?
C53 P2 C54 C59 151(2) . . . . ?
S2 P2 C54 C59 -84(2) . . . . ?
C47 P2 C54 C55 -142.3(19) . . . . ?
C53 P2 C54 C55 -42(2) . . . . ?
S2 P2 C54 C55 82.7(19) . . . . ?
C59 C54 C55 C60 142(3) . . . . ?
P2 C54 C55 C60 -22(4) . . . . ?
C59 C54 C55 C56 -22(4) . . . . ?
P2 C54 C55 C56 174(2) . . . . ?
C54 C55 C56 C57 3(5) . . . . ?
C60 C55 C56 C57 -163(3) . . . . ?
C55 C56 C57 C58 6(5) . . . . ?
C55 C56 C57 C61 -172(3) . . . . ?
C56 C57 C58 C59 -1(5) . . . . ?
C61 C57 C58 C59 177(3) . . . . ?
C55 C54 C59 C62 -147(4) . . . . ?
P2 C54 C59 C62 18(5) . . . . ?
C55 C54 C59 C58 27(5) . . . . ?
P2 C54 C59 C58 -168(2) . . . . ?
C57 C58 C59 C54 -13(5) . . . . ?
C57 C58 C59 C62 162(3) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================

_chemical_name_systematic        
"5,5'-(dibenzo[a,j]phenazine-3,11-diyl)bis(10-mesityl-5H-phenophosphazinine 10-sulfide)"
_exptl_crystal_recrystallization_method 
'Single crystal to single crystal transition by evacuating under vacuum the single crystals grown from chloroform/n-hexane.'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_N-H_phenophosphazinine_P_sulfide
_database_code_depnum_ccdc_archive 'CCDC 1827241'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H20 N P S'
_chemical_formula_moiety         'C21 H20 N P S'
_chemical_formula_weight         349.43
_chemical_melting_point          591

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.15940(13)
_cell_length_b                   8.63342(8)
_cell_length_c                   16.68260(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 95.5524(9)
_cell_angle_gamma                90.0000
_cell_volume                     1743.08(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6092
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      74.02
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736.00
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_T_max  0.975

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            9032
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_theta_max         74.540
_diffrn_reflns_theta_min         3.652
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3459
_reflns_number_gt                3240
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0890
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3459
_refine_ls_number_parameters     220
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0435P)²+0.5979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.08371(3) 0.12625(4) 0.45678(2) 0.03405(12) Uani 1 1 d . . . . .
P1 P 0.19939(3) 0.28508(4) 0.45349(2) 0.02358(11) Uani 1 1 d . . . . .
N1 N 0.10961(11) 0.60724(15) 0.49424(8) 0.0332(3) Uani 1 1 d . . . . .
H1 H 0.071421 0.687240 0.506970 0.040 Uiso 1 1 calc R U . . .
C1 C 0.33362(12) 0.22097(16) 0.42445(8) 0.0247(3) Uani 1 1 d . . . . .
C2 C 0.36229(12) 0.06283(17) 0.41748(8) 0.0279(3) Uani 1 1 d . . . . .
C3 C 0.45777(13) 0.02571(18) 0.38153(9) 0.0327(3) Uani 1 1 d . . . . .
H3 H 0.475804 -0.079335 0.375834 0.039 Uiso 1 1 calc R U . . .
C4 C 0.52703(13) 0.13627(18) 0.35390(9) 0.0334(3) Uani 1 1 d . . . . .
C5 C 0.50325(13) 0.29008(18) 0.36753(9) 0.0323(3) Uani 1 1 d . . . . .
H5 H 0.552277 0.366597 0.352502 0.039 Uiso 1 1 calc R U . . .
C6 C 0.40912(12) 0.33552(16) 0.40276(8) 0.0271(3) Uani 1 1 d . . . . .
C7 C 0.30022(15) -0.07324(18) 0.44815(12) 0.0417(4) Uani 1 1 d . . . . .
H7A H 0.273837 -0.046675 0.499448 0.050 Uiso 1 1 calc R U . . .
H7B H 0.349155 -0.161977 0.455066 0.050 Uiso 1 1 calc R U . . .
H7C H 0.237857 -0.098376 0.409628 0.050 Uiso 1 1 calc R U . . .
C8 C 0.62661(16) 0.0906(2) 0.31189(12) 0.0477(4) Uani 1 1 d . . . . .
H8A H 0.638619 0.166759 0.270859 0.057 Uiso 1 1 calc R U . . .
H8B H 0.614066 -0.010131 0.286963 0.057 Uiso 1 1 calc R U . . .
H8C H 0.691152 0.085992 0.350826 0.057 Uiso 1 1 calc R U . . .
C9 C 0.39614(13) 0.50824(17) 0.41650(10) 0.0326(3) Uani 1 1 d . . . . .
H9A H 0.466732 0.559282 0.413695 0.039 Uiso 1 1 calc R U . . .
H9B H 0.370891 0.525415 0.469178 0.039 Uiso 1 1 calc R U . . .
H9C H 0.342513 0.550295 0.375385 0.039 Uiso 1 1 calc R U . . .
C10 C 0.15135(11) 0.43517(16) 0.38500(8) 0.0254(3) Uani 1 1 d . . . . .
C11 C 0.14908(12) 0.41017(18) 0.30163(9) 0.0299(3) Uani 1 1 d . . . . .
H11 H 0.181000 0.319765 0.282673 0.036 Uiso 1 1 calc R U . . .
C12 C 0.10097(13) 0.51565(19) 0.24729(9) 0.0353(3) Uani 1 1 d . . . . .
H12 H 0.100162 0.497978 0.191641 0.042 Uiso 1 1 calc R U . . .
C13 C 0.05355(13) 0.6488(2) 0.27578(10) 0.0375(4) Uani 1 1 d . . . . .
H13 H 0.019006 0.720096 0.238929 0.045 Uiso 1 1 calc R U . . .
C14 C 0.05638(13) 0.67789(19) 0.35724(10) 0.0351(3) Uani 1 1 d . . . . .
H14 H 0.024806 0.769248 0.375386 0.042 Uiso 1 1 calc R U . . .
C15 C 0.10616(12) 0.57171(17) 0.41306(9) 0.0279(3) Uani 1 1 d . . . . .
C16 C 0.22171(12) 0.38838(17) 0.54662(8) 0.0273(3) Uani 1 1 d . . . . .
C17 C 0.28394(13) 0.32036(19) 0.61261(9) 0.0349(3) Uani 1 1 d . . . . .
H17 H 0.322330 0.227702 0.605327 0.042 Uiso 1 1 calc R U . . .
C18 C 0.28969(15) 0.3869(2) 0.68769(9) 0.0411(4) Uani 1 1 d . . . . .
H18 H 0.332347 0.341031 0.731357 0.049 Uiso 1 1 calc R U . . .
C19 C 0.23154(15) 0.5233(2) 0.69836(10) 0.0428(4) Uani 1 1 d . . . . .
H19 H 0.233195 0.567418 0.749972 0.051 Uiso 1 1 calc R U . . .
C20 C 0.17201(14) 0.5938(2) 0.63466(10) 0.0388(4) Uani 1 1 d . . . . .
H20 H 0.133946 0.686320 0.642896 0.047 Uiso 1 1 calc R U . . .
C21 C 0.16725(12) 0.52903(17) 0.55693(9) 0.0295(3) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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
S1 P1 1.9690(5) . ?
P1 C10 1.7879(14) . ?
P1 C16 1.7892(14) . ?
P1 C1 1.8325(14) . ?
N1 C21 1.378(2) . ?
N1 C15 1.3853(19) . ?
N1 H1 0.8700 . ?
C1 C2 1.417(2) . ?
C1 C6 1.420(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.512(2) . ?
C3 C4 1.381(2) . ?
C3 H3 0.9400 . ?
C4 C5 1.383(2) . ?
C4 C8 1.509(2) . ?
C5 C6 1.393(2) . ?
C5 H5 0.9400 . ?
C6 C9 1.519(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 C15 1.400(2) . ?
C10 C11 1.4050(19) . ?
C11 C12 1.375(2) . ?
C11 H11 0.9400 . ?
C12 C13 1.390(2) . ?
C12 H12 0.9400 . ?
C13 C14 1.379(2) . ?
C13 H13 0.9400 . ?
C14 C15 1.402(2) . ?
C14 H14 0.9400 . ?
C16 C21 1.402(2) . ?
C16 C17 1.403(2) . ?
C17 C18 1.374(2) . ?
C17 H17 0.9400 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9400 . ?
C19 C20 1.369(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.408(2) . ?
C20 H20 0.9400 . ?

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
C10 P1 C16 101.92(7) . . ?
C10 P1 C1 107.11(6) . . ?
C16 P1 C1 108.42(7) . . ?
C10 P1 S1 109.42(5) . . ?
C16 P1 S1 111.82(5) . . ?
C1 P1 S1 117.00(5) . . ?
C21 N1 C15 126.77(12) . . ?
C21 N1 H1 116.6 . . ?
C15 N1 H1 116.6 . . ?
C2 C1 C6 118.69(13) . . ?
C2 C1 P1 123.04(11) . . ?
C6 C1 P1 118.13(10) . . ?
C3 C2 C1 118.58(13) . . ?
C3 C2 C7 115.50(13) . . ?
C1 C2 C7 125.89(13) . . ?
C4 C3 C2 122.99(14) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.70(14) . . ?
C3 C4 C8 121.15(15) . . ?
C5 C4 C8 121.14(15) . . ?
C4 C5 C6 122.24(14) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 119.30(13) . . ?
C5 C6 C9 116.22(13) . . ?
C1 C6 C9 124.47(13) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 119.31(13) . . ?
C15 C10 P1 120.73(11) . . ?
C11 C10 P1 119.68(11) . . ?
C12 C11 C10 121.14(14) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.10(14) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.06(14) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 120.22(15) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N1 C15 C10 122.52(13) . . ?
N1 C15 C14 118.36(13) . . ?
C10 C15 C14 119.12(13) . . ?
C21 C16 C17 119.45(13) . . ?
C21 C16 P1 120.30(11) . . ?
C17 C16 P1 119.85(12) . . ?
C18 C17 C16 121.09(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.22(16) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 120.87(15) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 120.64(16) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
N1 C21 C16 122.89(13) . . ?
N1 C21 C20 118.48(14) . . ?
C16 C21 C20 118.63(14) . . ?

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
C10 P1 C1 C2 -133.68(12) . . . . ?
C16 P1 C1 C2 117.04(12) . . . . ?
S1 P1 C1 C2 -10.50(14) . . . . ?
C10 P1 C1 C6 41.93(12) . . . . ?
C16 P1 C1 C6 -67.35(12) . . . . ?
S1 P1 C1 C6 165.11(9) . . . . ?
C6 C1 C2 C3 -6.8(2) . . . . ?
P1 C1 C2 C3 168.78(11) . . . . ?
C6 C1 C2 C7 171.12(15) . . . . ?
P1 C1 C2 C7 -13.3(2) . . . . ?
C1 C2 C3 C4 1.4(2) . . . . ?
C7 C2 C3 C4 -176.72(15) . . . . ?
C2 C3 C4 C5 4.2(2) . . . . ?
C2 C3 C4 C8 -177.11(15) . . . . ?
C3 C4 C5 C6 -4.4(2) . . . . ?
C8 C4 C5 C6 176.93(15) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C5 C6 C9 177.98(14) . . . . ?
C2 C1 C6 C5 6.7(2) . . . . ?
P1 C1 C6 C5 -169.15(11) . . . . ?
C2 C1 C6 C9 -172.26(13) . . . . ?
P1 C1 C6 C9 11.93(19) . . . . ?
C16 P1 C10 C15 -21.22(13) . . . . ?
C1 P1 C10 C15 -134.98(12) . . . . ?
S1 P1 C10 C15 97.27(11) . . . . ?
C16 P1 C10 C11 164.89(12) . . . . ?
C1 P1 C10 C11 51.13(13) . . . . ?
S1 P1 C10 C11 -76.62(12) . . . . ?
C15 C10 C11 C12 -1.6(2) . . . . ?
P1 C10 C11 C12 172.42(12) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C11 C12 C13 C14 1.5(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C21 N1 C15 C10 8.7(2) . . . . ?
C21 N1 C15 C14 -170.63(15) . . . . ?
C11 C10 C15 N1 -177.21(13) . . . . ?
P1 C10 C15 N1 8.9(2) . . . . ?
C11 C10 C15 C14 2.1(2) . . . . ?
P1 C10 C15 C14 -171.79(11) . . . . ?
C13 C14 C15 N1 178.44(14) . . . . ?
C13 C14 C15 C10 -0.9(2) . . . . ?
C10 P1 C16 C21 22.11(13) . . . . ?
C1 P1 C16 C21 134.89(12) . . . . ?
S1 P1 C16 C21 -94.66(12) . . . . ?
C10 P1 C16 C17 -165.12(12) . . . . ?
C1 P1 C16 C17 -52.33(14) . . . . ?
S1 P1 C16 C17 78.11(13) . . . . ?
C21 C16 C17 C18 2.0(2) . . . . ?
P1 C16 C17 C18 -170.86(13) . . . . ?
C16 C17 C18 C19 0.8(3) . . . . ?
C17 C18 C19 C20 -2.1(3) . . . . ?
C18 C19 C20 C21 0.7(3) . . . . ?
C15 N1 C21 C16 -7.6(2) . . . . ?
C15 N1 C21 C20 172.08(14) . . . . ?
C17 C16 C21 N1 176.36(14) . . . . ?
P1 C16 C21 N1 -10.8(2) . . . . ?
C17 C16 C21 C20 -3.3(2) . . . . ?
P1 C16 C21 C20 169.46(12) . . . . ?
C19 C20 C21 N1 -177.66(15) . . . . ?
C19 C20 C21 C16 2.1(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================


_chemical_name_systematic        '10-mesityl-5H-phenophosphazinine 10-sulfide'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/etyl acetate'
####################################################################### 
# 
# 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_DAD_1_CHCl3_crystal
_database_code_depnum_ccdc_archive 'CCDC 1829187'
_audit_update_record             
;
2018-03-13 deposited with the CCDC.
2018-04-26 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_DAD_1_CHCl3_crystal 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.04 eA-3
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_DIFMX02_DAD_1_CHCl3_crystal 
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT084_DAD_1_CHCl3_crystal 
;
PROBLEM: High wR2 Value (i.e. &gt; 0.25) ...................       0.29 Report
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT094_DAD_1_CHCl3_crystal 
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       2.02 Report
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT220_DAD_1_CHCl3_crystal 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        5.4 Ratio
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT222_DAD_1_CHCl3_crystal 
;
PROBLEM: Non-Solv.  Resd 1  H   Uiso(max)/Uiso(min) Range        4.6 Ratio
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT244_DAD_1_CHCl3_crystal 
;
PROBLEM: Low    'Solvent' Ueq as Compared to Neighbors of        C63 Check
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT340_DAD_1_CHCl3_crystal 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00639 Ang.
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT906_DAD_1_CHCl3_crystal 
;
PROBLEM: Large K Value in the Analysis of Variance ......      6.238 Check
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
_vrf_PLAT911_DAD_1_CHCl3_crystal 
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         16 Report
RESPONSE: The overall quality of the data may be poor  due to the crystal quality.
;
# Added during the CSD deposition process: Tuesday 13 March 2018 02:22 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C64 H50 Cl6 N4 P2 S2'
_chemical_formula_moiety         'C64 H50 Cl6 N4 P2 S2'
_chemical_formula_weight         1213.91
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 42/n'
_space_group_name_Hall           '-P 4bc'
_space_group_IT_number           86
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2-Y,+Z
3 -Y,1/2+X,1/2+Z
4 1/2+Y,-X,1/2+Z
5 -X,-Y,-Z
6 -1/2+X,-1/2+Y,-Z
7 +Y,-1/2-X,-1/2-Z
8 -1/2-Y,+X,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   31.6082(12)
_cell_length_b                   31.6082(12)
_cell_length_c                   12.9408(15)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     12928.9(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5896
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      72.99
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5008.00
_exptl_absorpt_coefficient_mu    3.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.826

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            39506
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_theta_max         75.064
_diffrn_reflns_theta_min         3.691
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             12831
_reflns_number_gt                9935
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2905
_refine_ls_wR_factor_gt          0.2739
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12831
_refine_ls_number_parameters     709
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1722P)²+33.3844P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.04
_refine_diff_density_min         -1.01
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.23142(7) 0.91417(6) 0.02416(14) 0.0769(6) Uani 1 1 d . . . . .
Cl2 Cl 0.31352(5) 0.87883(6) -0.01978(12) 0.0599(4) Uani 1 1 d . . . . .
Cl3 Cl 0.24342(5) 0.82477(5) 0.03888(15) 0.0654(5) Uani 1 1 d . . . . .
Cl4 Cl 0.23723(7) 0.91623(6) 0.47346(14) 0.0796(6) Uani 1 1 d . . . . .
Cl5 Cl 0.31674(5) 0.87782(6) 0.53067(12) 0.0567(4) Uani 1 1 d . . . . .
Cl6 Cl 0.24341(5) 0.82621(6) 0.47883(15) 0.0670(5) Uani 1 1 d . . . . .
S1 S 0.48906(4) 1.23095(3) 0.22690(11) 0.0379(3) Uani 1 1 d . . . . .
S2 S 0.57670(5) 0.56100(4) 0.27621(11) 0.0412(3) Uani 1 1 d . . . . .
P1 P 0.46588(3) 1.17375(3) 0.23384(8) 0.0232(2) Uani 1 1 d . . . . .
P2 P 0.53923(4) 0.60981(3) 0.26452(8) 0.0272(3) Uani 1 1 d . . . . .
N1 N 0.41864(11) 0.88075(10) 0.2515(2) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.32990(11) 0.86971(11) 0.2542(2) 0.0222(7) Uani 1 1 d . . . . .
N3 N 0.45923(11) 1.08052(10) 0.2486(2) 0.0160(6) Uani 1 1 d . . . . .
N4 N 0.50729(12) 0.69751(11) 0.2492(2) 0.0217(7) Uani 1 1 d . . . . .
C1 C 0.39223(12) 0.91395(12) 0.2544(3) 0.0161(7) Uani 1 1 d . . . . .
C2 C 0.34750(13) 0.90847(13) 0.2539(3) 0.0205(8) Uani 1 1 d . . . . .
C3 C 0.32066(13) 0.94525(13) 0.2533(3) 0.0241(9) Uani 1 1 d . . . . .
H3 H 0.2908 0.9419 0.2532 0.029 Uiso 1 1 calc R U . . .
C4 C 0.33748(13) 0.98441(13) 0.2529(3) 0.0243(9) Uani 1 1 d . . . . .
H4 H 0.3191 1.0082 0.2516 0.029 Uiso 1 1 calc R U . . .
C5 C 0.38240(12) 0.99122(12) 0.2544(3) 0.0188(8) Uani 1 1 d . . . . .
C6 C 0.41020(12) 0.95624(12) 0.2555(3) 0.0176(7) Uani 1 1 d . . . . .
C7 C 0.45407(12) 0.96264(12) 0.2573(3) 0.0183(8) Uani 1 1 d . . . . .
H7 H 0.4726 0.9390 0.2589 0.022 Uiso 1 1 calc R U . . .
C8 C 0.47058(13) 1.00312(12) 0.2568(3) 0.0199(8) Uani 1 1 d . . . . .
H8 H 0.5003 1.0074 0.2589 0.024 Uiso 1 1 calc R U . . .
C9 C 0.44300(13) 1.03799(12) 0.2531(3) 0.0175(7) Uani 1 1 d . . . . .
C10 C 0.39984(13) 1.03246(12) 0.2525(3) 0.0204(8) Uani 1 1 d . . . . .
H10 H 0.3817 1.0564 0.2508 0.024 Uiso 1 1 calc R U . . .
C11 C 0.40109(12) 0.84217(12) 0.2505(3) 0.0157(7) Uani 1 1 d . . . . .
C12 C 0.35636(13) 0.83637(13) 0.2531(3) 0.0202(8) Uani 1 1 d . . . . .
C13 C 0.33915(14) 0.79421(14) 0.2550(3) 0.0244(9) Uani 1 1 d . . . . .
H13 H 0.3094 0.7903 0.2572 0.029 Uiso 1 1 calc R U . . .
C14 C 0.36493(14) 0.76016(13) 0.2538(3) 0.0236(8) Uani 1 1 d . . . . .
H14 H 0.3529 0.7326 0.2558 0.028 Uiso 1 1 calc R U . . .
C15 C 0.41031(13) 0.76455(13) 0.2495(3) 0.0203(8) Uani 1 1 d . . . . .
C16 C 0.42874(13) 0.80520(12) 0.2466(3) 0.0174(8) Uani 1 1 d . . . . .
C17 C 0.47302(13) 0.81015(13) 0.2406(3) 0.0220(8) Uani 1 1 d . . . . .
H17 H 0.4851 0.8376 0.2382 0.026 Uiso 1 1 calc R U . . .
C18 C 0.49871(14) 0.77462(13) 0.2384(3) 0.0251(9) Uani 1 1 d . . . . .
H18 H 0.5285 0.7776 0.2327 0.030 Uiso 1 1 calc R U . . .
C19 C 0.48036(14) 0.73425(13) 0.2444(3) 0.0218(8) Uani 1 1 d . . . . .
C20 C 0.43754(14) 0.72878(12) 0.2489(3) 0.0215(8) Uani 1 1 d . . . . .
H20 H 0.4260 0.7011 0.2517 0.026 Uiso 1 1 calc R U . . .
C21 C 0.47620(12) 1.09453(12) 0.1535(3) 0.0189(7) Uani 1 1 d . . . . .
C22 C 0.48472(13) 1.06600(14) 0.0732(3) 0.0274(9) Uani 1 1 d . . . . .
H22 H 0.4757 1.0374 0.0786 0.033 Uiso 1 1 calc R U . . .
C23 C 0.50602(17) 1.07934(17) -0.0130(3) 0.0388(11) Uani 1 1 d . . . . .
H23 H 0.5118 1.0598 -0.0669 0.047 Uiso 1 1 calc R U . . .
C24 C 0.51911(17) 1.12074(18) -0.0224(3) 0.0416(12) Uani 1 1 d . . . . .
H24 H 0.5358 1.1290 -0.0801 0.050 Uiso 1 1 calc R U . . .
C25 C 0.50819(15) 1.15037(16) 0.0515(4) 0.0348(10) Uani 1 1 d . . . . .
H25 H 0.5160 1.1792 0.0430 0.042 Uiso 1 1 calc R U . . .
C26 C 0.48538(13) 1.13756(13) 0.1394(3) 0.0244(8) Uani 1 1 d . . . . .
C27 C 0.47286(11) 1.09938(12) 0.3413(3) 0.0181(7) Uani 1 1 d . . . . .
C28 C 0.47772(13) 1.07600(14) 0.4315(3) 0.0264(8) Uani 1 1 d . . . . .
H28 H 0.4699 1.0470 0.4335 0.032 Uiso 1 1 calc R U . . .
C29 C 0.49417(17) 1.09571(18) 0.5190(3) 0.0425(12) Uani 1 1 d . . . . .
H29 H 0.4969 1.0800 0.5812 0.051 Uiso 1 1 calc R U . . .
C30 C 0.50659(17) 1.13780(19) 0.5170(4) 0.0435(13) Uani 1 1 d . . . . .
H30 H 0.5198 1.1501 0.5757 0.052 Uiso 1 1 calc R U . . .
C31 C 0.49976(15) 1.16144(16) 0.4305(4) 0.0345(10) Uani 1 1 d . . . . .
H31 H 0.5076 1.1904 0.4293 0.041 Uiso 1 1 calc R U . . .
C32 C 0.48131(12) 1.14308(12) 0.3440(3) 0.0229(8) Uani 1 1 d . . . . .
C33 C 0.40791(14) 1.17127(13) 0.2240(4) 0.0294(9) Uani 1 1 d . . . . .
C34 C 0.38893(15) 1.17243(14) 0.1238(4) 0.0376(11) Uani 1 1 d . . . . .
C35 C 0.34492(16) 1.16722(17) 0.1181(5) 0.0472(13) Uani 1 1 d . . . . .
H35 H 0.3318 1.1677 0.0521 0.057 Uiso 1 1 calc R U . . .
C36 C 0.32016(17) 1.16155(17) 0.2032(5) 0.0478(13) Uani 1 1 d . . . . .
C37 C 0.33813(16) 1.16361(15) 0.2991(5) 0.0424(12) Uani 1 1 d . . . . .
H37 H 0.3206 1.1612 0.3584 0.051 Uiso 1 1 calc R U . . .
C38 C 0.38246(14) 1.16929(13) 0.3125(4) 0.0336(10) Uani 1 1 d . . . . .
C39 C 0.41219(17) 1.18062(17) 0.0261(4) 0.0430(12) Uani 1 1 d . . . . .
H39A H 0.3927 1.1924 -0.0254 0.052 Uiso 1 1 calc R U . . .
H39B H 0.4241 1.1541 0.0001 0.052 Uiso 1 1 calc R U . . .
H39C H 0.4351 1.2008 0.0390 0.052 Uiso 1 1 calc R U . . .
C40 C 0.27271(19) 1.1536(3) 0.1939(7) 0.084(3) Uani 1 1 d . . . . .
H40A H 0.2584 1.1799 0.1742 0.101 Uiso 1 1 calc R U . . .
H40B H 0.2617 1.1438 0.2605 0.101 Uiso 1 1 calc R U . . .
H40C H 0.2676 1.1319 0.1411 0.101 Uiso 1 1 calc R U . . .
C41 C 0.39801(16) 1.17592(15) 0.4199(4) 0.0395(12) Uani 1 1 d . . . . .
H41A H 0.4183 1.1993 0.4207 0.047 Uiso 1 1 calc R U . . .
H41B H 0.4118 1.1501 0.4445 0.047 Uiso 1 1 calc R U . . .
H41C H 0.3741 1.1827 0.4651 0.047 Uiso 1 1 calc R U . . .
C42 C 0.52701(12) 0.68370(12) 0.1584(3) 0.0215(8) Uani 1 1 d . . . . .
C43 C 0.52703(14) 0.70778(13) 0.0681(3) 0.0275(9) Uani 1 1 d . . . . .
H43 H 0.5110 0.7332 0.0645 0.033 Uiso 1 1 calc R U . . .
C44 C 0.55076(16) 0.69439(16) -0.0174(3) 0.0352(10) Uani 1 1 d . . . . .
H44 H 0.5506 0.7108 -0.0788 0.042 Uiso 1 1 calc R U . . .
C45 C 0.57441(16) 0.65753(16) -0.0136(4) 0.0356(10) Uani 1 1 d . . . . .
H45 H 0.5916 0.6497 -0.0706 0.043 Uiso 1 1 calc R U . . .
C46 C 0.57288(15) 0.63215(14) 0.0732(4) 0.0334(10) Uani 1 1 d . . . . .
H46 H 0.5887 0.6066 0.0758 0.040 Uiso 1 1 calc R U . . .
C47 C 0.54806(14) 0.64424(13) 0.1569(3) 0.0288(9) Uani 1 1 d . . . . .
C48 C 0.52482(13) 0.68773(12) 0.3470(3) 0.0221(8) Uani 1 1 d . . . . .
C49 C 0.52217(15) 0.71608(14) 0.4294(3) 0.0289(9) Uani 1 1 d . . . . .
H49 H 0.5065 0.7415 0.4220 0.035 Uiso 1 1 calc R U . . .
C50 C 0.54236(16) 0.70726(16) 0.5217(3) 0.0358(11) Uani 1 1 d . . . . .
H50 H 0.5398 0.7264 0.5779 0.043 Uiso 1 1 calc R U . . .
C51 C 0.56612(16) 0.67119(16) 0.5331(3) 0.0366(11) Uani 1 1 d . . . . .
H51 H 0.5814 0.6665 0.5953 0.044 Uiso 1 1 calc R U . . .
C52 C 0.56790(15) 0.64174(15) 0.4549(4) 0.0327(10) Uani 1 1 d . . . . .
H52 H 0.5839 0.6166 0.4636 0.039 Uiso 1 1 calc R U . . .
C53 C 0.54582(13) 0.64902(13) 0.3617(3) 0.0263(9) Uani 1 1 d . . . . .
C54 C 0.48202(16) 0.59934(13) 0.2618(3) 0.0276(9) Uani 1 1 d . . . . .
C55 C 0.45736(16) 0.60035(13) 0.3530(3) 0.0313(10) Uani 1 1 d . . . . .
C56 C 0.41360(16) 0.59921(14) 0.3451(4) 0.0348(10) Uani 1 1 d . . . . .
H56 H 0.3973 0.6005 0.4067 0.042 Uiso 1 1 calc R U . . .
C57 C 0.39251(17) 0.59625(14) 0.2514(3) 0.0316(10) Uani 1 1 d . . . . .
C58 C 0.41720(16) 0.59125(14) 0.1641(4) 0.0355(10) Uani 1 1 d . . . . .
H58 H 0.4035 0.5871 0.0995 0.043 Uiso 1 1 calc R U . . .
C59 C 0.46112(15) 0.59209(14) 0.1668(3) 0.0318(10) Uani 1 1 d . . . . .
C60 C 0.47558(19) 0.60138(18) 0.4614(4) 0.0458(13) Uani 1 1 d . . . . .
H60A H 0.4553 0.5889 0.5098 0.055 Uiso 1 1 calc R U . . .
H60B H 0.4812 0.6307 0.4814 0.055 Uiso 1 1 calc R U . . .
H60C H 0.5020 0.5852 0.4631 0.055 Uiso 1 1 calc R U . . .
C61 C 0.34509(18) 0.59790(18) 0.2467(4) 0.0428(12) Uani 1 1 d . . . . .
H61A H 0.3339 0.5692 0.2396 0.051 Uiso 1 1 calc R U . . .
H61B H 0.3363 0.6149 0.1872 0.051 Uiso 1 1 calc R U . . .
H61C H 0.3341 0.6107 0.3103 0.051 Uiso 1 1 calc R U . . .
C62 C 0.48409(18) 0.58382(19) 0.0667(4) 0.0474(14) Uani 1 1 d . . . . .
H62A H 0.4894 0.6107 0.0314 0.057 Uiso 1 1 calc R U . . .
H62B H 0.4667 0.5656 0.0226 0.057 Uiso 1 1 calc R U . . .
H62C H 0.5111 0.5698 0.0813 0.057 Uiso 1 1 calc R U . . .
C63 C 0.26773(18) 0.87402(19) 0.0558(4) 0.0474(13) Uani 1 1 d . . . . .
H63 H 0.2758 0.8771 0.1302 0.057 Uiso 1 1 calc R U . . .
C64 C 0.27100(17) 0.87280(18) 0.4540(4) 0.0442(12) Uani 1 1 d . . . . .
H64 H 0.2798 0.8726 0.3798 0.053 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C63 1.759(6) . ?
Cl2 C63 1.753(6) . ?
Cl3 C63 1.750(6) . ?
Cl4 C64 1.757(6) . ?
Cl5 C64 1.760(6) . ?
Cl6 C64 1.741(6) . ?
S1 P1 1.9528(15) . ?
S2 P2 1.9509(16) . ?
P1 C26 1.784(4) . ?
P1 C32 1.791(4) . ?
P1 C33 1.839(5) . ?
P2 C53 1.778(4) . ?
P2 C47 1.789(5) . ?
P2 C54 1.839(5) . ?
N1 C11 1.340(5) . ?
N1 C1 1.342(5) . ?
N2 C12 1.345(5) . ?
N2 C2 1.345(5) . ?
N3 C27 1.407(4) . ?
N3 C21 1.414(5) . ?
N3 C9 1.440(5) . ?
N4 C42 1.400(5) . ?
N4 C48 1.416(5) . ?
N4 C19 1.441(5) . ?
C1 C2 1.424(5) . ?
C1 C6 1.453(5) . ?
C2 C3 1.439(6) . ?
C3 C4 1.347(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.436(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.412(5) . ?
C5 C10 1.415(5) . ?
C6 C7 1.402(5) . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.426(6) . ?
C11 C16 1.460(5) . ?
C12 C13 1.440(6) . ?
C13 C14 1.350(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.442(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.411(5) . ?
C15 C20 1.421(6) . ?
C16 C17 1.410(6) . ?
C17 C18 1.386(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.370(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(6) . ?
C25 H25 0.9500 . ?
C27 C28 1.390(5) . ?
C27 C32 1.407(5) . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.364(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(6) . ?
C31 H31 0.9500 . ?
C33 C38 1.400(7) . ?
C33 C34 1.429(7) . ?
C34 C35 1.403(7) . ?
C34 C39 1.486(8) . ?
C35 C36 1.363(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.367(9) . ?
C36 C40 1.526(8) . ?
C37 C38 1.423(7) . ?
C37 H37 0.9500 . ?
C38 C41 1.488(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.394(6) . ?
C42 C47 1.414(6) . ?
C43 C44 1.402(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.391(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.395(5) . ?
C48 C53 1.405(5) . ?
C49 C50 1.383(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.376(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.412(6) . ?
C52 H52 0.9500 . ?
C54 C55 1.414(6) . ?
C54 C59 1.415(6) . ?
C55 C56 1.387(7) . ?
C55 C60 1.518(6) . ?
C56 C57 1.387(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(7) . ?
C57 C61 1.501(8) . ?
C58 C59 1.389(7) . ?
C58 H58 0.9500 . ?
C59 C62 1.507(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 1.0000 . ?
C64 H64 1.0000 . ?

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
C26 P1 C32 95.98(19) . . ?
C26 P1 C33 105.6(2) . . ?
C32 P1 C33 107.6(2) . . ?
C26 P1 S1 115.64(14) . . ?
C32 P1 S1 115.82(14) . . ?
C33 P1 S1 114.21(14) . . ?
C53 P2 C47 96.2(2) . . ?
C53 P2 C54 104.7(2) . . ?
C47 P2 C54 104.4(2) . . ?
C53 P2 S2 115.16(15) . . ?
C47 P2 S2 116.53(15) . . ?
C54 P2 S2 117.15(15) . . ?
C11 N1 C1 117.0(3) . . ?
C12 N2 C2 117.1(4) . . ?
C27 N3 C21 119.5(3) . . ?
C27 N3 C9 118.1(3) . . ?
C21 N3 C9 117.5(3) . . ?
C42 N4 C48 120.5(3) . . ?
C42 N4 C19 118.5(3) . . ?
C48 N4 C19 116.5(3) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 C6 118.5(3) . . ?
C2 C1 C6 120.0(3) . . ?
N2 C2 C1 121.4(4) . . ?
N2 C2 C3 119.4(4) . . ?
C1 C2 C3 119.1(4) . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 121.9(4) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C10 118.6(4) . . ?
C6 C5 C4 119.9(4) . . ?
C10 C5 C4 121.5(4) . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 C1 121.3(3) . . ?
C5 C6 C1 118.5(4) . . ?
C8 C7 C6 120.5(4) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.5(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 N3 118.2(3) . . ?
C8 C9 N3 120.8(4) . . ?
C9 C10 C5 120.2(4) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
N1 C11 C12 121.8(3) . . ?
N1 C11 C16 118.7(3) . . ?
C12 C11 C16 119.4(3) . . ?
N2 C12 C11 121.1(4) . . ?
N2 C12 C13 119.3(4) . . ?
C11 C12 C13 119.6(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.6(4) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C20 118.3(4) . . ?
C16 C15 C14 120.0(4) . . ?
C20 C15 C14 121.7(4) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 C11 120.5(3) . . ?
C15 C16 C11 118.7(4) . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 121.8(4) . . ?
C20 C19 N4 118.8(4) . . ?
C18 C19 N4 119.4(4) . . ?
C19 C20 C15 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 119.2(4) . . ?
C22 C21 N3 121.1(3) . . ?
C26 C21 N3 119.7(3) . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 P1 117.5(3) . . ?
C25 C26 P1 123.1(3) . . ?
C28 C27 N3 121.6(3) . . ?
C28 C27 C32 118.7(4) . . ?
N3 C27 C32 119.7(3) . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C30 C29 C28 121.3(4) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C27 120.6(4) . . ?
C31 C32 P1 122.0(3) . . ?
C27 C32 P1 117.4(3) . . ?
C38 C33 C34 120.1(4) . . ?
C38 C33 P1 121.2(4) . . ?
C34 C33 P1 118.7(4) . . ?
C35 C34 C33 117.5(5) . . ?
C35 C34 C39 117.8(5) . . ?
C33 C34 C39 124.7(4) . . ?
C36 C35 C34 122.8(5) . . ?
C36 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C35 C36 C37 119.3(5) . . ?
C35 C36 C40 121.5(6) . . ?
C37 C36 C40 119.2(6) . . ?
C36 C37 C38 121.7(5) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C33 C38 C37 118.1(5) . . ?
C33 C38 C41 124.5(4) . . ?
C37 C38 C41 117.1(4) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 N4 122.2(4) . . ?
C43 C42 C47 118.0(4) . . ?
N4 C42 C47 119.7(4) . . ?
C42 C43 C44 119.8(4) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C44 119.9(4) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.6(4) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C42 121.2(4) . . ?
C46 C47 P2 121.8(3) . . ?
C42 C47 P2 116.9(3) . . ?
C49 C48 C53 119.0(4) . . ?
C49 C48 N4 121.3(4) . . ?
C53 C48 N4 119.8(3) . . ?
C50 C49 C48 120.2(4) . . ?
C50 C49 H49 119.9 . . ?
C48 C49 H49 119.9 . . ?
C51 C50 C49 120.8(4) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 120.3(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C51 C52 C53 119.8(4) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
C48 C53 C52 119.4(4) . . ?
C48 C53 P2 117.1(3) . . ?
C52 C53 P2 123.3(3) . . ?
C55 C54 C59 118.1(4) . . ?
C55 C54 P2 121.5(3) . . ?
C59 C54 P2 120.3(3) . . ?
C56 C55 C54 119.2(4) . . ?
C56 C55 C60 116.5(4) . . ?
C54 C55 C60 124.2(4) . . ?
C57 C56 C55 123.0(4) . . ?
C57 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
C58 C57 C56 116.8(5) . . ?
C58 C57 C61 122.3(4) . . ?
C56 C57 C61 120.9(4) . . ?
C57 C58 C59 122.8(4) . . ?
C57 C58 H58 118.6 . . ?
C59 C58 H58 118.6 . . ?
C58 C59 C54 119.4(4) . . ?
C58 C59 C62 117.2(4) . . ?
C54 C59 C62 123.4(4) . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Cl3 C63 Cl2 111.7(3) . . ?
Cl3 C63 Cl1 109.0(3) . . ?
Cl2 C63 Cl1 110.2(3) . . ?
Cl3 C63 H63 108.6 . . ?
Cl2 C63 H63 108.6 . . ?
Cl1 C63 H63 108.6 . . ?
Cl6 C64 Cl4 109.3(3) . . ?
Cl6 C64 Cl5 112.6(3) . . ?
Cl4 C64 Cl5 110.4(3) . . ?
Cl6 C64 H64 108.2 . . ?
Cl4 C64 H64 108.2 . . ?
Cl5 C64 H64 108.2 . . ?

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
C11 N1 C1 C2 -1.5(5) . . . . ?
C11 N1 C1 C6 180.0(3) . . . . ?
C12 N2 C2 C1 -1.1(5) . . . . ?
C12 N2 C2 C3 179.0(3) . . . . ?
N1 C1 C2 N2 2.4(5) . . . . ?
C6 C1 C2 N2 -179.2(3) . . . . ?
N1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
N2 C2 C3 C4 -179.9(4) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 -0.8(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C3 C4 C5 C10 179.1(4) . . . . ?
C10 C5 C6 C7 1.6(5) . . . . ?
C4 C5 C6 C7 -179.7(3) . . . . ?
C10 C5 C6 C1 -178.2(3) . . . . ?
C4 C5 C6 C1 0.5(5) . . . . ?
N1 C1 C6 C7 -2.3(5) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
N1 C1 C6 C5 177.5(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
C1 C6 C7 C8 179.0(3) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
C7 C8 C9 C10 1.6(6) . . . . ?
C7 C8 C9 N3 -177.7(3) . . . . ?
C27 N3 C9 C10 100.4(4) . . . . ?
C21 N3 C9 C10 -104.3(4) . . . . ?
C27 N3 C9 C8 -80.3(4) . . . . ?
C21 N3 C9 C8 75.1(4) . . . . ?
C8 C9 C10 C5 -0.8(6) . . . . ?
N3 C9 C10 C5 178.6(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C4 C5 C10 C9 -179.5(4) . . . . ?
C1 N1 C11 C12 -0.3(5) . . . . ?
C1 N1 C11 C16 179.5(3) . . . . ?
C2 N2 C12 C11 -0.7(5) . . . . ?
C2 N2 C12 C13 179.0(3) . . . . ?
N1 C11 C12 N2 1.5(5) . . . . ?
C16 C11 C12 N2 -178.4(3) . . . . ?
N1 C11 C12 C13 -178.2(3) . . . . ?
C16 C11 C12 C13 2.0(5) . . . . ?
N2 C12 C13 C14 179.9(4) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.6(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C13 C14 C15 C20 179.5(4) . . . . ?
C20 C15 C16 C17 1.6(5) . . . . ?
C14 C15 C16 C17 -179.0(3) . . . . ?
C20 C15 C16 C11 -178.0(3) . . . . ?
C14 C15 C16 C11 1.4(5) . . . . ?
N1 C11 C16 C17 -1.9(5) . . . . ?
C12 C11 C16 C17 178.0(3) . . . . ?
N1 C11 C16 C15 177.7(3) . . . . ?
C12 C11 C16 C15 -2.5(5) . . . . ?
C15 C16 C17 C18 -0.4(5) . . . . ?
C11 C16 C17 C18 179.1(3) . . . . ?
C16 C17 C18 C19 -1.5(6) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C17 C18 C19 N4 -175.7(3) . . . . ?
C42 N4 C19 C20 105.6(4) . . . . ?
C48 N4 C19 C20 -97.9(4) . . . . ?
C42 N4 C19 C18 -76.2(5) . . . . ?
C48 N4 C19 C18 80.3(5) . . . . ?
C18 C19 C20 C15 -1.2(6) . . . . ?
N4 C19 C20 C15 176.9(3) . . . . ?
C16 C15 C20 C19 -0.8(5) . . . . ?
C14 C15 C20 C19 179.8(3) . . . . ?
C27 N3 C21 C22 142.5(4) . . . . ?
C9 N3 C21 C22 -12.5(5) . . . . ?
C27 N3 C21 C26 -36.4(5) . . . . ?
C9 N3 C21 C26 168.6(3) . . . . ?
C26 C21 C22 C23 7.2(6) . . . . ?
N3 C21 C22 C23 -171.7(4) . . . . ?
C21 C22 C23 C24 -0.4(7) . . . . ?
C22 C23 C24 C25 -4.9(8) . . . . ?
C23 C24 C25 C26 3.2(7) . . . . ?
C22 C21 C26 C25 -8.8(6) . . . . ?
N3 C21 C26 C25 170.2(4) . . . . ?
C22 C21 C26 P1 169.5(3) . . . . ?
N3 C21 C26 P1 -11.5(5) . . . . ?
C24 C25 C26 C21 3.6(6) . . . . ?
C24 C25 C26 P1 -174.6(4) . . . . ?
C32 P1 C26 C21 45.4(3) . . . . ?
C33 P1 C26 C21 -64.9(3) . . . . ?
S1 P1 C26 C21 167.8(3) . . . . ?
C32 P1 C26 C25 -136.4(4) . . . . ?
C33 P1 C26 C25 113.4(4) . . . . ?
S1 P1 C26 C25 -14.0(4) . . . . ?
C21 N3 C27 C28 -143.7(4) . . . . ?
C9 N3 C27 C28 11.1(5) . . . . ?
C21 N3 C27 C32 37.2(5) . . . . ?
C9 N3 C27 C32 -168.0(3) . . . . ?
N3 C27 C28 C29 175.4(4) . . . . ?
C32 C27 C28 C29 -5.4(6) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C29 C30 C31 4.9(8) . . . . ?
C29 C30 C31 C32 -1.4(8) . . . . ?
C30 C31 C32 C27 -5.5(7) . . . . ?
C30 C31 C32 P1 172.5(4) . . . . ?
C28 C27 C32 C31 9.0(6) . . . . ?
N3 C27 C32 C31 -171.9(4) . . . . ?
C28 C27 C32 P1 -169.2(3) . . . . ?
N3 C27 C32 P1 10.0(5) . . . . ?
C26 P1 C32 C31 137.3(4) . . . . ?
C33 P1 C32 C31 -114.2(4) . . . . ?
S1 P1 C32 C31 15.0(4) . . . . ?
C26 P1 C32 C27 -44.6(3) . . . . ?
C33 P1 C32 C27 63.9(3) . . . . ?
S1 P1 C32 C27 -166.9(3) . . . . ?
C26 P1 C33 C38 135.7(3) . . . . ?
C32 P1 C33 C38 34.1(4) . . . . ?
S1 P1 C33 C38 -96.0(3) . . . . ?
C26 P1 C33 C34 -45.7(4) . . . . ?
C32 P1 C33 C34 -147.4(3) . . . . ?
S1 P1 C33 C34 82.5(3) . . . . ?
C38 C33 C34 C35 -6.3(6) . . . . ?
P1 C33 C34 C35 175.2(4) . . . . ?
C38 C33 C34 C39 170.9(4) . . . . ?
P1 C33 C34 C39 -7.6(6) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C39 C34 C35 C36 -176.8(5) . . . . ?
C34 C35 C36 C37 4.2(8) . . . . ?
C34 C35 C36 C40 -176.6(6) . . . . ?
C35 C36 C37 C38 -3.4(8) . . . . ?
C40 C36 C37 C38 177.4(6) . . . . ?
C34 C33 C38 C37 7.1(6) . . . . ?
P1 C33 C38 C37 -174.4(3) . . . . ?
C34 C33 C38 C41 -168.1(4) . . . . ?
P1 C33 C38 C41 10.4(6) . . . . ?
C36 C37 C38 C33 -2.2(7) . . . . ?
C36 C37 C38 C41 173.3(4) . . . . ?
C48 N4 C42 C43 -145.0(4) . . . . ?
C19 N4 C42 C43 10.5(6) . . . . ?
C48 N4 C42 C47 34.5(6) . . . . ?
C19 N4 C42 C47 -170.0(4) . . . . ?
N4 C42 C43 C44 173.7(4) . . . . ?
C47 C42 C43 C44 -5.8(6) . . . . ?
C42 C43 C44 C45 -0.2(7) . . . . ?
C43 C44 C45 C46 3.7(8) . . . . ?
C44 C45 C46 C47 -1.0(7) . . . . ?
C45 C46 C47 C42 -5.2(7) . . . . ?
C45 C46 C47 P2 171.8(4) . . . . ?
C43 C42 C47 C46 8.6(6) . . . . ?
N4 C42 C47 C46 -170.9(4) . . . . ?
C43 C42 C47 P2 -168.6(3) . . . . ?
N4 C42 C47 P2 11.9(5) . . . . ?
C53 P2 C47 C46 137.1(4) . . . . ?
C54 P2 C47 C46 -115.9(4) . . . . ?
S2 P2 C47 C46 14.9(4) . . . . ?
C53 P2 C47 C42 -45.8(4) . . . . ?
C54 P2 C47 C42 61.2(4) . . . . ?
S2 P2 C47 C42 -167.9(3) . . . . ?
C42 N4 C48 C49 145.2(4) . . . . ?
C19 N4 C48 C49 -10.8(6) . . . . ?
C42 N4 C48 C53 -34.0(6) . . . . ?
C19 N4 C48 C53 170.0(4) . . . . ?
C53 C48 C49 C50 4.2(6) . . . . ?
N4 C48 C49 C50 -174.9(4) . . . . ?
C48 C49 C50 C51 1.6(7) . . . . ?
C49 C50 C51 C52 -4.4(7) . . . . ?
C50 C51 C52 C53 1.2(7) . . . . ?
C49 C48 C53 C52 -7.3(6) . . . . ?
N4 C48 C53 C52 171.9(4) . . . . ?
C49 C48 C53 P2 167.6(3) . . . . ?
N4 C48 C53 P2 -13.2(5) . . . . ?
C51 C52 C53 C48 4.7(7) . . . . ?
C51 C52 C53 P2 -169.9(4) . . . . ?
C47 P2 C53 C48 46.3(4) . . . . ?
C54 P2 C53 C48 -60.3(4) . . . . ?
S2 P2 C53 C48 169.5(3) . . . . ?
C47 P2 C53 C52 -139.0(4) . . . . ?
C54 P2 C53 C52 114.4(4) . . . . ?
S2 P2 C53 C52 -15.8(4) . . . . ?
C53 P2 C54 C55 -35.2(4) . . . . ?
C47 P2 C54 C55 -135.8(4) . . . . ?
S2 P2 C54 C55 93.7(4) . . . . ?
C53 P2 C54 C59 141.6(3) . . . . ?
C47 P2 C54 C59 41.1(4) . . . . ?
S2 P2 C54 C59 -89.4(4) . . . . ?
C59 C54 C55 C56 -7.5(6) . . . . ?
P2 C54 C55 C56 169.4(3) . . . . ?
C59 C54 C55 C60 170.7(4) . . . . ?
P2 C54 C55 C60 -12.4(6) . . . . ?
C54 C55 C56 C57 1.3(7) . . . . ?
C60 C55 C56 C57 -177.0(4) . . . . ?
C55 C56 C57 C58 4.7(7) . . . . ?
C55 C56 C57 C61 -176.1(4) . . . . ?
C56 C57 C58 C59 -4.5(7) . . . . ?
C61 C57 C58 C59 176.2(5) . . . . ?
C57 C58 C59 C54 -1.6(7) . . . . ?
C57 C58 C59 C62 176.7(5) . . . . ?
C55 C54 C59 C58 7.6(6) . . . . ?
P2 C54 C59 C58 -169.3(3) . . . . ?
C55 C54 C59 C62 -170.6(4) . . . . ?
P2 C54 C59 C62 12.5(6) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================


_chemical_name_systematic        
"5,5'-(dibenzo[a,j]phenazine-3,11-diyl)bis(10-mesityl-5H-phenophosphazinine 10-sulfide)"
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/CHCl3'
_exptl_crystal_preparation       Luminescent
