# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2016

####################################################################### 
# 
# 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_BPPO-2PTA
_database_code_depnum_ccdc_archive 'CCDC 1445542'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C34 H25 N2 O P S2'
_chemical_formula_moiety         'C34 H25 N2 O P S2'
_chemical_formula_weight         572.68
_chemical_melting_point          ?

#==============================================================================
# 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_
_symmetry_equiv_pos_site_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                   11.4597(2)
_cell_length_b                   29.0720(5)
_cell_length_c                   16.6209(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.7884(7)
_cell_angle_gamma                90.0000
_cell_volume                     5525.24(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    59168
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2384.00
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.994

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            95332
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.020
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             12666
_reflns_number_gt                10218
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0942
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12666
_refine_ls_number_parameters     725
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0487P)²+1.9910P] 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         0.40
_refine_diff_density_min         -0.30
_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 0.0033 0.0016
;
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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.00853(4) 0.45529(2) -0.08058(3) 0.02800(10) Uani 1 4 d . . .
S2 S 0.32439(4) 0.31222(2) -0.15581(3) 0.02808(10) Uani 1 4 d . . .
S3 S 0.10157(4) 0.47515(2) 0.71918(3) 0.02564(10) Uani 1 4 d . . .
S4 S -0.23395(4) 0.45636(2) 0.44376(3) 0.02956(11) Uani 1 4 d . . .
P1 P 0.22474(4) 0.40635(2) 0.18816(3) 0.02580(10) Uani 1 4 d . . .
P2 P 0.06024(4) 0.30110(2) 0.64664(3) 0.02297(10) Uani 1 4 d . . .
O1 O 0.22433(11) 0.45651(4) 0.20456(8) 0.0343(3) Uani 1 4 d . . .
O2 O 0.09233(11) 0.29142(4) 0.73283(7) 0.0294(3) Uani 1 4 d . . .
N1 N 0.01647(12) 0.41212(5) 0.05404(8) 0.0244(3) Uani 1 4 d . . .
N2 N 0.44882(12) 0.34537(5) -0.03584(8) 0.0238(3) Uani 1 4 d . . .
N3 N 0.17101(11) 0.39838(5) 0.66424(8) 0.0222(3) Uani 1 4 d . . .
N4 N -0.29215(12) 0.38794(5) 0.53004(8) 0.0245(3) Uani 1 4 d . . .
C1 C 0.21942(14) 0.39100(6) 0.08215(10) 0.0235(3) Uani 1 4 d . . .
C2 C 0.31076(14) 0.36337(6) 0.06579(10) 0.0235(3) Uani 1 4 d . . .
C3 C 0.39186(14) 0.35346(6) 0.13814(10) 0.0246(3) Uani 1 4 d . . .
C4 C 0.49258(15) 0.32678(6) 0.14117(11) 0.0288(4) Uani 1 4 d . . .
C5 C 0.55805(17) 0.32163(7) 0.21444(12) 0.0347(4) Uani 1 4 d . . .
C6 C 0.52344(17) 0.34233(7) 0.28432(12) 0.0375(4) Uani 1 4 d . . .
C7 C 0.42197(17) 0.36849(7) 0.28224(11) 0.0340(4) Uani 1 4 d . . .
C8 C 0.35752(15) 0.37420(6) 0.20924(11) 0.0277(4) Uani 1 4 d . . .
C9 C 0.11012(15) 0.37666(6) 0.23678(10) 0.0276(4) Uani 1 4 d . . .
C10 C 0.11378(17) 0.33003(7) 0.25449(11) 0.0322(4) Uani 1 4 d . . .
C11 C 0.02149(19) 0.30917(7) 0.29127(12) 0.0390(5) Uani 1 4 d . . .
C12 C -0.07474(19) 0.33483(8) 0.30913(12) 0.0421(5) Uani 1 4 d . . .
C13 C -0.07988(19) 0.38099(8) 0.29058(13) 0.0450(5) Uani 1 4 d . . .
C14 C 0.01229(18) 0.40221(7) 0.25487(12) 0.0381(4) Uani 1 4 d . . .
C15 C 0.12874(14) 0.41224(6) 0.02820(10) 0.0239(3) Uani 1 4 d . . .
C16 C -0.05605(15) 0.43338(6) 0.00299(10) 0.0251(3) Uani 1 4 d . . .
C17 C 0.14275(15) 0.43456(6) -0.04307(10) 0.0257(3) Uani 1 4 d . . .
C18 C -0.18132(15) 0.43839(6) 0.01528(11) 0.0266(4) Uani 1 4 d . . .
C19 C -0.22365(15) 0.42038(6) 0.08553(11) 0.0282(4) Uani 1 4 d . . .
C20 C -0.34162(16) 0.42324(6) 0.09846(12) 0.0324(4) Uani 1 4 d . . .
C21 C -0.41836(16) 0.44351(7) 0.04154(12) 0.0348(4) Uani 1 4 d . . .
C22 C -0.37726(17) 0.46214(7) -0.02716(12) 0.0359(4) Uani 1 4 d . . .
C23 C -0.25865(16) 0.46019(6) -0.04096(12) 0.0319(4) Uani 1 4 d . . .
C24 C 0.25150(15) 0.44270(7) -0.08576(11) 0.0304(4) Uani 1 4 d . . .
C25 C 0.33404(14) 0.34473(6) -0.01451(10) 0.0235(3) Uani 1 4 d . . .
C26 C 0.45694(15) 0.32929(6) -0.10861(10) 0.0249(3) Uani 1 4 d . . .
C27 C 0.25345(15) 0.32739(6) -0.07121(10) 0.0253(4) Uani 1 4 d . . .
C28 C 0.56829(15) 0.32600(6) -0.14757(10) 0.0261(4) Uani 1 4 d . . .
C29 C 0.66485(15) 0.35039(6) -0.11488(11) 0.0293(4) Uani 1 4 d . . .
C30 C 0.77153(16) 0.34757(7) -0.14942(12) 0.0353(4) Uani 1 4 d . . .
C31 C 0.78288(18) 0.32075(7) -0.21680(13) 0.0402(5) Uani 1 4 d . . .
C32 C 0.68773(19) 0.29695(7) -0.25041(13) 0.0428(5) Uani 1 4 d . . .
C33 C 0.58062(17) 0.29915(7) -0.21602(12) 0.0353(4) Uani 1 4 d . . .
C34 C 0.12431(15) 0.31980(7) -0.06901(12) 0.0317(4) Uani 1 4 d . . .
C35 C -0.00555(14) 0.35657(6) 0.62169(10) 0.0221(3) Uani 1 4 d . . .
C36 C -0.10517(14) 0.35118(6) 0.57364(10) 0.0231(3) Uani 1 4 d . . .
C37 C -0.14159(15) 0.30225(6) 0.56140(10) 0.0253(3) Uani 1 4 d . . .
C38 C -0.24220(16) 0.28637(7) 0.51867(11) 0.0317(4) Uani 1 4 d . . .
C39 C -0.26272(17) 0.23921(7) 0.51482(13) 0.0389(5) Uani 1 4 d . . .
C40 C -0.18433(18) 0.20813(7) 0.55134(13) 0.0383(5) Uani 1 4 d . . .
C41 C -0.08266(17) 0.22372(6) 0.59271(11) 0.0318(4) Uani 1 4 d . . .
C42 C -0.06252(15) 0.27071(6) 0.59823(10) 0.0253(3) Uani 1 4 d . . .
C43 C 0.18107(15) 0.29361(6) 0.58314(10) 0.0248(3) Uani 1 4 d . . .
C44 C 0.16676(16) 0.29714(7) 0.49926(11) 0.0318(4) Uani 1 4 d . . .
C45 C 0.26224(18) 0.29215(7) 0.45312(12) 0.0372(4) Uani 1 4 d . . .
C46 C 0.37219(17) 0.28391(7) 0.48959(12) 0.0360(4) Uani 1 4 d . . .
C47 C 0.38678(16) 0.28059(7) 0.57227(12) 0.0349(4) Uani 1 4 d . . .
C48 C 0.29201(16) 0.28519(6) 0.61918(11) 0.0303(4) Uani 1 4 d . . .
C49 C 0.04947(14) 0.39841(6) 0.65496(10) 0.0218(3) Uani 1 4 d . . .
C50 C 0.21060(14) 0.43648(6) 0.69639(10) 0.0225(3) Uani 1 4 d . . .
C51 C -0.00438(14) 0.43684(6) 0.68305(10) 0.0236(3) Uani 1 4 d . . .
C52 C 0.33507(14) 0.44609(6) 0.71615(10) 0.0244(3) Uani 1 4 d . . .
C53 C 0.41785(15) 0.41197(6) 0.70552(10) 0.0273(4) Uani 1 4 d . . .
C54 C 0.53568(15) 0.42014(7) 0.72560(11) 0.0315(4) Uani 1 4 d . . .
C55 C 0.57110(16) 0.46214(7) 0.75752(11) 0.0349(4) Uani 1 4 d . . .
C56 C 0.48987(16) 0.49627(7) 0.76869(11) 0.0350(4) Uani 1 4 d . . .
C57 C 0.37196(15) 0.48862(6) 0.74805(11) 0.0296(4) Uani 1 4 d . . .
C58 C -0.13102(15) 0.44820(7) 0.68803(12) 0.0318(4) Uani 1 4 d . . .
C59 C -0.17119(14) 0.38828(6) 0.53109(10) 0.0235(3) Uani 1 4 d . . .
C60 C -0.33721(14) 0.42182(6) 0.48653(10) 0.0253(3) Uani 1 4 d . . .
C61 C -0.12328(14) 0.42276(6) 0.48759(10) 0.0263(4) Uani 1 4 d . . .
C62 C -0.46296(14) 0.42979(6) 0.47204(10) 0.0258(4) Uani 1 4 d . . .
C63 C -0.54124(15) 0.40119(6) 0.50768(11) 0.0283(4) Uani 1 4 d . . .
C64 C -0.66094(15) 0.40786(7) 0.49329(12) 0.0332(4) Uani 1 4 d . . .
C65 C -0.70148(16) 0.44240(7) 0.44219(12) 0.0364(4) Uani 1 4 d . . .
C66 C -0.62492(16) 0.47122(8) 0.40671(13) 0.0387(5) Uani 1 4 d . . .
C67 C -0.50544(16) 0.46529(7) 0.42214(12) 0.0338(4) Uani 1 4 d . . .
C68 C 0.00174(15) 0.43304(7) 0.47448(11) 0.0317(4) Uani 1 4 d . . .
H4 H 0.51667 0.3122 0.09388 0.0345 Uiso 1 4 calc R . .
H5 H 0.62744 0.30368 0.21655 0.0417 Uiso 1 4 calc R . .
H6 H 0.56928 0.33856 0.33362 0.0450 Uiso 1 4 calc R . .
H7 H 0.39704 0.38228 0.33001 0.0408 Uiso 1 4 calc R . .
H10 H 0.17946 0.31223 0.24151 0.0387 Uiso 1 4 calc R . .
H11 H 0.02488 0.27732 0.304 0.0467 Uiso 1 4 calc R . .
H12 H -0.13754 0.32064 0.33428 0.0505 Uiso 1 4 calc R . .
H13 H -0.14681 0.39842 0.30225 0.0540 Uiso 1 4 calc R . .
H14 H 0.00864 0.43413 0.24278 0.0458 Uiso 1 4 calc R . .
H19 H -0.17136 0.4061 0.12465 0.0338 Uiso 1 4 calc R . .
H20 H -0.36981 0.4112 0.14665 0.0389 Uiso 1 4 calc R . .
H21 H -0.49954 0.44459 0.04985 0.0417 Uiso 1 4 calc R . .
H22 H -0.43029 0.47652 -0.06569 0.0431 Uiso 1 4 calc R . .
H23 H -0.2307 0.47356 -0.08817 0.0382 Uiso 1 4 calc R . .
H24A H 0.25485 0.42085 -0.13046 0.0365 Uiso 1 4 calc R . .
H24B H 0.31997 0.4384 -0.04798 0.0365 Uiso 1 4 calc R . .
H24C H 0.25106 0.47418 -0.10687 0.0365 Uiso 1 4 calc R . .
H29 H 0.65754 0.36909 -0.06861 0.0351 Uiso 1 4 calc R . .
H30 H 0.83698 0.36418 -0.12656 0.0423 Uiso 1 4 calc R . .
H31 H 0.85622 0.31867 -0.24006 0.0483 Uiso 1 4 calc R . .
H32 H 0.69544 0.27892 -0.29743 0.0514 Uiso 1 4 calc R . .
H33 H 0.5157 0.28233 -0.23915 0.0424 Uiso 1 4 calc R . .
H34A H 0.10325 0.31877 -0.01285 0.0381 Uiso 1 4 calc R . .
H34B H 0.10302 0.29061 -0.09558 0.0381 Uiso 1 4 calc R . .
H34C H 0.08224 0.34504 -0.09717 0.0381 Uiso 1 4 calc R . .
H38 H -0.29586 0.30734 0.49261 0.0381 Uiso 1 4 calc R . .
H39 H -0.33185 0.22811 0.4866 0.0467 Uiso 1 4 calc R . .
H40 H -0.20014 0.17609 0.54808 0.0459 Uiso 1 4 calc R . .
H41 H -0.02778 0.20253 0.61684 0.0382 Uiso 1 4 calc R . .
H44 H 0.09151 0.30297 0.47386 0.0381 Uiso 1 4 calc R . .
H45 H 0.25214 0.2944 0.39606 0.0446 Uiso 1 4 calc R . .
H46 H 0.43746 0.28054 0.4577 0.0432 Uiso 1 4 calc R . .
H47 H 0.46243 0.27511 0.59732 0.0419 Uiso 1 4 calc R . .
H48 H 0.30279 0.28258 0.67616 0.0363 Uiso 1 4 calc R . .
H53 H 0.39363 0.38289 0.68439 0.0328 Uiso 1 4 calc R . .
H54 H 0.59183 0.39685 0.71738 0.0378 Uiso 1 4 calc R . .
H55 H 0.65155 0.46757 0.77182 0.0418 Uiso 1 4 calc R . .
H56 H 0.51471 0.5251 0.79059 0.0420 Uiso 1 4 calc R . .
H57 H 0.31644 0.51224 0.75559 0.0355 Uiso 1 4 calc R . .
H58A H -0.17519 0.41986 0.69585 0.0382 Uiso 1 4 calc R . .
H58B H -0.1606 0.46317 0.63793 0.0382 Uiso 1 4 calc R . .
H58C H -0.14023 0.469 0.73357 0.0382 Uiso 1 4 calc R . .
H63 H -0.51309 0.37695 0.54205 0.0339 Uiso 1 4 calc R . .
H64 H -0.71458 0.38863 0.51866 0.0398 Uiso 1 4 calc R . .
H65 H -0.78329 0.44637 0.43132 0.0437 Uiso 1 4 calc R . .
H66 H -0.65369 0.4951 0.37177 0.0464 Uiso 1 4 calc R . .
H67 H -0.45236 0.48556 0.39854 0.0405 Uiso 1 4 calc R . .
H68A H 0.00712 0.44711 0.42128 0.0381 Uiso 1 4 calc R . .
H68B H 0.04704 0.40443 0.47733 0.0381 Uiso 1 4 calc R . .
H68C H 0.0331 0.45432 0.51623 0.0381 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 C16 1.7374(18) yes . .
S1 C17 1.7294(17) yes . .
S2 C26 1.7354(17) yes . .
S2 C27 1.7273(18) yes . .
S3 C50 1.7410(18) yes . .
S3 C51 1.7259(17) yes . .
S4 C60 1.7393(18) yes . .
S4 C61 1.7237(17) yes . .
P1 O1 1.4836(13) yes . .
P1 C1 1.8147(17) yes . .
P1 C8 1.8003(18) yes . .
P1 C9 1.8066(18) yes . .
P2 O2 1.4822(13) yes . .
P2 C35 1.8165(18) yes . .
P2 C42 1.8048(17) yes . .
P2 C43 1.8088(18) yes . .
N1 C15 1.383(2) yes . .
N1 C16 1.304(2) yes . .
N2 C25 1.385(2) yes . .
N2 C26 1.306(2) yes . .
N3 C49 1.391(2) yes . .
N3 C50 1.299(2) yes . .
N4 C59 1.385(2) yes . .
N4 C60 1.308(2) yes . .
C1 C2 1.361(2) yes . .
C1 C15 1.464(2) yes . .
C2 C3 1.498(2) yes . .
C2 C25 1.481(2) yes . .
C3 C4 1.389(2) yes . .
C3 C8 1.406(3) yes . .
C4 C5 1.396(3) yes . .
C5 C6 1.389(3) yes . .
C6 C7 1.388(3) yes . .
C7 C8 1.388(3) yes . .
C9 C10 1.387(3) yes . .
C9 C14 1.394(3) yes . .
C10 C11 1.395(3) yes . .
C11 C12 1.380(3) yes . .
C12 C13 1.377(3) yes . .
C13 C14 1.390(3) yes . .
C15 C17 1.369(2) yes . .
C16 C18 1.471(2) yes . .
C17 C24 1.493(3) yes . .
C18 C19 1.396(3) yes . .
C18 C23 1.397(3) yes . .
C19 C20 1.385(3) yes . .
C20 C21 1.380(3) yes . .
C21 C22 1.375(3) yes . .
C22 C23 1.394(3) yes . .
C25 C27 1.371(2) yes . .
C26 C28 1.472(2) yes . .
C27 C34 1.499(2) yes . .
C28 C29 1.394(2) yes . .
C28 C33 1.395(3) yes . .
C29 C30 1.387(3) yes . .
C30 C31 1.378(3) yes . .
C31 C32 1.378(3) yes . .
C32 C33 1.389(3) yes . .
C35 C36 1.358(2) yes . .
C35 C49 1.462(2) yes . .
C36 C37 1.493(2) yes . .
C36 C59 1.471(2) yes . .
C37 C38 1.392(2) yes . .
C37 C42 1.401(2) yes . .
C38 C39 1.392(3) yes . .
C39 C40 1.386(3) yes . .
C40 C41 1.389(3) yes . .
C41 C42 1.387(2) yes . .
C43 C44 1.397(2) yes . .
C43 C48 1.391(2) yes . .
C44 C45 1.385(3) yes . .
C45 C46 1.383(3) yes . .
C46 C47 1.377(3) yes . .
C47 C48 1.385(3) yes . .
C49 C51 1.373(2) yes . .
C50 C52 1.469(2) yes . .
C51 C58 1.496(2) yes . .
C52 C53 1.392(2) yes . .
C52 C57 1.400(2) yes . .
C53 C54 1.390(2) yes . .
C54 C55 1.382(3) yes . .
C55 C56 1.381(3) yes . .
C56 C57 1.390(2) yes . .
C59 C61 1.372(2) yes . .
C60 C62 1.464(2) yes . .
C61 C68 1.494(2) yes . .
C62 C63 1.385(2) yes . .
C62 C67 1.392(3) yes . .
C63 C64 1.390(2) yes . .
C64 C65 1.376(3) yes . .
C65 C66 1.374(3) yes . .
C66 C67 1.387(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58A 0.980 no . .
C58 H58B 0.980 no . .
C58 H58C 0.980 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .
C67 H67 0.950 no . .
C68 H68A 0.980 no . .
C68 H68B 0.980 no . .
C68 H68C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C16 S1 C17 89.98(8) yes . . .
C26 S2 C27 90.23(8) yes . . .
C50 S3 C51 90.35(8) yes . . .
C60 S4 C61 90.09(8) yes . . .
O1 P1 C1 114.82(8) yes . . .
O1 P1 C8 119.17(8) yes . . .
O1 P1 C9 112.10(8) yes . . .
C1 P1 C8 92.01(8) yes . . .
C1 P1 C9 109.76(8) yes . . .
C8 P1 C9 107.16(8) yes . . .
O2 P2 C35 117.51(8) yes . . .
O2 P2 C42 118.31(8) yes . . .
O2 P2 C43 112.98(8) yes . . .
C35 P2 C42 91.91(8) yes . . .
C35 P2 C43 107.21(8) yes . . .
C42 P2 C43 106.57(8) yes . . .
C15 N1 C16 111.27(14) yes . . .
C25 N2 C26 111.06(14) yes . . .
C49 N3 C50 111.41(14) yes . . .
C59 N4 C60 111.09(14) yes . . .
P1 C1 C2 111.23(12) yes . . .
P1 C1 C15 117.91(12) yes . . .
C2 C1 C15 130.61(16) yes . . .
C1 C2 C3 113.43(15) yes . . .
C1 C2 C25 125.64(15) yes . . .
C3 C2 C25 120.92(14) yes . . .
C2 C3 C4 127.33(16) yes . . .
C2 C3 C8 113.51(14) yes . . .
C4 C3 C8 119.16(15) yes . . .
C3 C4 C5 119.29(17) yes . . .
C4 C5 C6 121.09(18) yes . . .
C5 C6 C7 120.11(18) yes . . .
C6 C7 C8 118.93(18) yes . . .
P1 C8 C3 109.82(12) yes . . .
P1 C8 C7 128.77(15) yes . . .
C3 C8 C7 121.41(16) yes . . .
P1 C9 C10 123.31(14) yes . . .
P1 C9 C14 117.43(14) yes . . .
C10 C9 C14 119.23(17) yes . . .
C9 C10 C11 120.31(18) yes . . .
C10 C11 C12 119.94(19) yes . . .
C11 C12 C13 120.1(2) yes . . .
C12 C13 C14 120.4(2) yes . . .
C9 C14 C13 120.02(19) yes . . .
N1 C15 C1 116.49(14) yes . . .
N1 C15 C17 115.75(15) yes . . .
C1 C15 C17 127.65(15) yes . . .
S1 C16 N1 114.03(13) yes . . .
S1 C16 C18 123.10(13) yes . . .
N1 C16 C18 122.87(16) yes . . .
S1 C17 C15 108.94(13) yes . . .
S1 C17 C24 121.59(13) yes . . .
C15 C17 C24 129.45(16) yes . . .
C16 C18 C19 118.39(15) yes . . .
C16 C18 C23 122.27(17) yes . . .
C19 C18 C23 119.33(16) yes . . .
C18 C19 C20 120.26(16) yes . . .
C19 C20 C21 120.22(18) yes . . .
C20 C21 C22 119.98(18) yes . . .
C21 C22 C23 120.78(18) yes . . .
C18 C23 C22 119.38(18) yes . . .
N2 C25 C2 117.16(14) yes . . .
N2 C25 C27 115.91(15) yes . . .
C2 C25 C27 126.92(15) yes . . .
S2 C26 N2 114.04(13) yes . . .
S2 C26 C28 122.75(12) yes . . .
N2 C26 C28 123.21(15) yes . . .
S2 C27 C25 108.75(13) yes . . .
S2 C27 C34 120.05(13) yes . . .
C25 C27 C34 131.19(16) yes . . .
C26 C28 C29 118.98(15) yes . . .
C26 C28 C33 122.20(16) yes . . .
C29 C28 C33 118.82(17) yes . . .
C28 C29 C30 120.49(17) yes . . .
C29 C30 C31 120.20(18) yes . . .
C30 C31 C32 119.9(2) yes . . .
C31 C32 C33 120.5(2) yes . . .
C28 C33 C32 120.09(18) yes . . .
P2 C35 C36 110.60(13) yes . . .
P2 C35 C49 119.36(12) yes . . .
C36 C35 C49 130.03(16) yes . . .
C35 C36 C37 113.99(15) yes . . .
C35 C36 C59 125.70(16) yes . . .
C37 C36 C59 120.19(14) yes . . .
C36 C37 C38 126.88(16) yes . . .
C36 C37 C42 113.40(14) yes . . .
C38 C37 C42 119.71(16) yes . . .
C37 C38 C39 118.80(17) yes . . .
C38 C39 C40 121.30(18) yes . . .
C39 C40 C41 120.16(18) yes . . .
C40 C41 C42 118.97(17) yes . . .
P2 C42 C37 109.69(13) yes . . .
P2 C42 C41 129.26(14) yes . . .
C37 C42 C41 121.03(16) yes . . .
P2 C43 C44 121.98(13) yes . . .
P2 C43 C48 118.89(13) yes . . .
C44 C43 C48 119.11(16) yes . . .
C43 C44 C45 120.01(17) yes . . .
C44 C45 C46 120.39(18) yes . . .
C45 C46 C47 119.79(19) yes . . .
C46 C47 C48 120.48(17) yes . . .
C43 C48 C47 120.21(17) yes . . .
N3 C49 C35 116.43(15) yes . . .
N3 C49 C51 115.59(15) yes . . .
C35 C49 C51 127.84(15) yes . . .
S3 C50 N3 113.83(12) yes . . .
S3 C50 C52 121.92(13) yes . . .
N3 C50 C52 124.18(15) yes . . .
S3 C51 C49 108.77(12) yes . . .
S3 C51 C58 120.07(13) yes . . .
C49 C51 C58 131.14(16) yes . . .
C50 C52 C53 119.73(15) yes . . .
C50 C52 C57 121.14(15) yes . . .
C53 C52 C57 119.10(15) yes . . .
C52 C53 C54 120.48(16) yes . . .
C53 C54 C55 119.96(17) yes . . .
C54 C55 C56 120.19(17) yes . . .
C55 C56 C57 120.31(18) yes . . .
C52 C57 C56 119.95(16) yes . . .
N4 C59 C36 118.89(15) yes . . .
N4 C59 C61 115.70(15) yes . . .
C36 C59 C61 125.31(15) yes . . .
S4 C60 N4 113.98(12) yes . . .
S4 C60 C62 122.03(13) yes . . .
N4 C60 C62 123.96(15) yes . . .
S4 C61 C59 109.14(12) yes . . .
S4 C61 C68 120.73(13) yes . . .
C59 C61 C68 130.12(16) yes . . .
C60 C62 C63 119.55(15) yes . . .
C60 C62 C67 121.15(16) yes . . .
C63 C62 C67 119.29(15) yes . . .
C62 C63 C64 120.16(16) yes . . .
C63 C64 C65 119.80(18) yes . . .
C64 C65 C66 120.72(17) yes . . .
C65 C66 C67 119.69(19) yes . . .
C62 C67 C66 120.30(18) yes . . .
C3 C4 H4 120.363 no . . .
C5 C4 H4 120.351 no . . .
C4 C5 H5 119.449 no . . .
C6 C5 H5 119.457 no . . .
C5 C6 H6 119.939 no . . .
C7 C6 H6 119.954 no . . .
C6 C7 H7 120.535 no . . .
C8 C7 H7 120.530 no . . .
C9 C10 H10 119.832 no . . .
C11 C10 H10 119.856 no . . .
C10 C11 H11 120.023 no . . .
C12 C11 H11 120.034 no . . .
C11 C12 H12 119.954 no . . .
C13 C12 H12 119.943 no . . .
C12 C13 H13 119.815 no . . .
C14 C13 H13 119.810 no . . .
C9 C14 H14 119.982 no . . .
C13 C14 H14 119.998 no . . .
C18 C19 H19 119.876 no . . .
C20 C19 H19 119.860 no . . .
C19 C20 H20 119.891 no . . .
C21 C20 H20 119.890 no . . .
C20 C21 H21 120.005 no . . .
C22 C21 H21 120.017 no . . .
C21 C22 H22 119.616 no . . .
C23 C22 H22 119.604 no . . .
C18 C23 H23 120.313 no . . .
C22 C23 H23 120.311 no . . .
C17 C24 H24A 109.464 no . . .
C17 C24 H24B 109.472 no . . .
C17 C24 H24C 109.477 no . . .
H24A C24 H24B 109.463 no . . .
H24A C24 H24C 109.473 no . . .
H24B C24 H24C 109.479 no . . .
C28 C29 H29 119.766 no . . .
C30 C29 H29 119.748 no . . .
C29 C30 H30 119.910 no . . .
C31 C30 H30 119.889 no . . .
C30 C31 H31 120.026 no . . .
C32 C31 H31 120.044 no . . .
C31 C32 H32 119.762 no . . .
C33 C32 H32 119.775 no . . .
C28 C33 H33 119.958 no . . .
C32 C33 H33 119.956 no . . .
C27 C34 H34A 109.475 no . . .
C27 C34 H34B 109.465 no . . .
C27 C34 H34C 109.480 no . . .
H34A C34 H34B 109.459 no . . .
H34A C34 H34C 109.483 no . . .
H34B C34 H34C 109.464 no . . .
C37 C38 H38 120.604 no . . .
C39 C38 H38 120.595 no . . .
C38 C39 H39 119.349 no . . .
C40 C39 H39 119.348 no . . .
C39 C40 H40 119.923 no . . .
C41 C40 H40 119.920 no . . .
C40 C41 H41 120.502 no . . .
C42 C41 H41 120.527 no . . .
C43 C44 H44 119.996 no . . .
C45 C44 H44 119.993 no . . .
C44 C45 H45 119.805 no . . .
C46 C45 H45 119.801 no . . .
C45 C46 H46 120.106 no . . .
C47 C46 H46 120.103 no . . .
C46 C47 H47 119.757 no . . .
C48 C47 H47 119.761 no . . .
C43 C48 H48 119.893 no . . .
C47 C48 H48 119.900 no . . .
C52 C53 H53 119.755 no . . .
C54 C53 H53 119.764 no . . .
C53 C54 H54 120.009 no . . .
C55 C54 H54 120.030 no . . .
C54 C55 H55 119.908 no . . .
C56 C55 H55 119.898 no . . .
C55 C56 H56 119.849 no . . .
C57 C56 H56 119.842 no . . .
C52 C57 H57 120.022 no . . .
C56 C57 H57 120.028 no . . .
C51 C58 H58A 109.460 no . . .
C51 C58 H58B 109.474 no . . .
C51 C58 H58C 109.473 no . . .
H58A C58 H58B 109.470 no . . .
H58A C58 H58C 109.474 no . . .
H58B C58 H58C 109.476 no . . .
C62 C63 H63 119.921 no . . .
C64 C63 H63 119.922 no . . .
C63 C64 H64 120.102 no . . .
C65 C64 H64 120.097 no . . .
C64 C65 H65 119.653 no . . .
C66 C65 H65 119.630 no . . .
C65 C66 H66 120.152 no . . .
C67 C66 H66 120.153 no . . .
C62 C67 H67 119.851 no . . .
C66 C67 H67 119.847 no . . .
C61 C68 H68A 109.471 no . . .
C61 C68 H68B 109.470 no . . .
C61 C68 H68C 109.477 no . . .
H68A C68 H68B 109.464 no . . .
H68A C68 H68C 109.478 no . . .
H68B C68 H68C 109.467 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 S1 C17 C15 0.99(11) no . . . .
C16 S1 C17 C24 -177.73(13) no . . . .
C17 S1 C16 N1 -0.48(12) no . . . .
C17 S1 C16 C18 179.41(13) no . . . .
C26 S2 C27 C25 0.91(11) no . . . .
C26 S2 C27 C34 -178.08(12) no . . . .
C27 S2 C26 N2 -0.50(13) no . . . .
C27 S2 C26 C28 179.70(13) no . . . .
C50 S3 C51 C49 -1.33(11) no . . . .
C50 S3 C51 C58 177.12(12) no . . . .
C51 S3 C50 N3 0.28(12) no . . . .
C51 S3 C50 C52 -176.86(13) no . . . .
C60 S4 C61 C59 -0.13(11) no . . . .
C60 S4 C61 C68 179.18(12) no . . . .
C61 S4 C60 N4 0.01(12) no . . . .
C61 S4 C60 C62 -178.11(13) no . . . .
O1 P1 C1 C2 124.29(11) no . . . .
O1 P1 C1 C15 -50.58(13) no . . . .
O1 P1 C8 C3 -120.36(11) no . . . .
O1 P1 C8 C7 60.00(17) no . . . .
O1 P1 C9 C10 -157.49(11) no . . . .
O1 P1 C9 C14 24.38(14) no . . . .
C1 P1 C8 C3 -0.32(11) no . . . .
C1 P1 C8 C7 -179.96(15) no . . . .
C8 P1 C1 C2 0.67(12) no . . . .
C8 P1 C1 C15 -174.19(12) no . . . .
C1 P1 C9 C10 73.66(14) no . . . .
C1 P1 C9 C14 -104.47(12) no . . . .
C9 P1 C1 C2 -108.37(11) no . . . .
C9 P1 C1 C15 76.77(13) no . . . .
C8 P1 C9 C10 -24.96(15) no . . . .
C8 P1 C9 C14 156.91(11) no . . . .
C9 P1 C8 C3 111.08(11) no . . . .
C9 P1 C8 C7 -68.56(16) no . . . .
O2 P2 C35 C36 -129.58(10) no . . . .
O2 P2 C35 C49 48.98(14) no . . . .
O2 P2 C42 C37 126.99(10) no . . . .
O2 P2 C42 C41 -54.74(17) no . . . .
O2 P2 C43 C44 174.36(11) no . . . .
O2 P2 C43 C48 -7.23(15) no . . . .
C35 P2 C42 C37 4.10(11) no . . . .
C35 P2 C42 C41 -177.62(15) no . . . .
C42 P2 C35 C36 -6.06(11) no . . . .
C42 P2 C35 C49 172.51(12) no . . . .
C35 P2 C43 C44 -54.60(14) no . . . .
C35 P2 C43 C48 123.81(12) no . . . .
C43 P2 C35 C36 101.94(11) no . . . .
C43 P2 C35 C49 -79.49(13) no . . . .
C42 P2 C43 C44 42.78(15) no . . . .
C42 P2 C43 C48 -138.80(12) no . . . .
C43 P2 C42 C37 -104.48(11) no . . . .
C43 P2 C42 C41 73.79(16) no . . . .
C15 N1 C16 S1 -0.18(19) no . . . .
C15 N1 C16 C18 179.92(13) no . . . .
C16 N1 C15 C1 177.56(13) no . . . .
C16 N1 C15 C17 1.0(2) no . . . .
C25 N2 C26 S2 -0.07(19) no . . . .
C25 N2 C26 C28 179.72(13) no . . . .
C26 N2 C25 C2 -178.16(13) no . . . .
C26 N2 C25 C27 0.8(2) no . . . .
C49 N3 C50 S3 0.87(18) no . . . .
C49 N3 C50 C52 177.93(13) no . . . .
C50 N3 C49 C35 -178.06(13) no . . . .
C50 N3 C49 C51 -2.0(2) no . . . .
C59 N4 C60 S4 0.12(18) no . . . .
C59 N4 C60 C62 178.19(13) no . . . .
C60 N4 C59 C36 -176.83(13) no . . . .
C60 N4 C59 C61 -0.2(2) no . . . .
P1 C1 C2 C3 -0.83(18) no . . . .
P1 C1 C2 C25 -179.47(11) no . . . .
P1 C1 C15 N1 -47.19(19) no . . . .
P1 C1 C15 C17 128.88(15) no . . . .
C2 C1 C15 N1 139.12(18) no . . . .
C2 C1 C15 C17 -44.8(3) no . . . .
C15 C1 C2 C3 173.19(15) no . . . .
C15 C1 C2 C25 -5.5(3) no . . . .
C1 C2 C3 C4 -179.71(15) no . . . .
C1 C2 C3 C8 0.6(2) no . . . .
C1 C2 C25 N2 137.52(16) no . . . .
C1 C2 C25 C27 -41.4(3) no . . . .
C3 C2 C25 N2 -41.0(2) no . . . .
C3 C2 C25 C27 140.09(16) no . . . .
C25 C2 C3 C4 -1.0(3) no . . . .
C25 C2 C3 C8 179.32(13) no . . . .
C2 C3 C4 C5 179.57(14) no . . . .
C2 C3 C8 P1 -0.07(19) no . . . .
C2 C3 C8 C7 179.59(13) no . . . .
C4 C3 C8 P1 -179.79(13) no . . . .
C4 C3 C8 C7 -0.1(2) no . . . .
C8 C3 C4 C5 -0.8(2) no . . . .
C3 C4 C5 C6 0.7(3) no . . . .
C4 C5 C6 C7 0.3(3) no . . . .
C5 C6 C7 C8 -1.2(3) no . . . .
C6 C7 C8 P1 -179.31(15) no . . . .
C6 C7 C8 C3 1.1(3) no . . . .
P1 C9 C10 C11 -179.22(11) no . . . .
P1 C9 C14 C13 178.51(11) no . . . .
C10 C9 C14 C13 0.3(3) no . . . .
C14 C9 C10 C11 -1.1(2) no . . . .
C9 C10 C11 C12 0.9(3) no . . . .
C10 C11 C12 C13 0.1(3) no . . . .
C11 C12 C13 C14 -0.9(3) no . . . .
C12 C13 C14 C9 0.7(3) no . . . .
N1 C15 C17 S1 -1.34(19) no . . . .
N1 C15 C17 C24 177.25(14) no . . . .
C1 C15 C17 S1 -177.44(15) no . . . .
C1 C15 C17 C24 1.2(3) no . . . .
S1 C16 C18 C19 -178.53(11) no . . . .
S1 C16 C18 C23 1.9(2) no . . . .
N1 C16 C18 C19 1.4(2) no . . . .
N1 C16 C18 C23 -178.25(14) no . . . .
C16 C18 C19 C20 -178.24(14) no . . . .
C16 C18 C23 C22 177.41(14) no . . . .
C19 C18 C23 C22 -2.2(2) no . . . .
C23 C18 C19 C20 1.4(2) no . . . .
C18 C19 C20 C21 0.7(3) no . . . .
C19 C20 C21 C22 -1.9(3) no . . . .
C20 C21 C22 C23 1.1(3) no . . . .
C21 C22 C23 C18 1.0(3) no . . . .
N2 C25 C27 S2 -1.2(2) no . . . .
N2 C25 C27 C34 177.66(14) no . . . .
C2 C25 C27 S2 177.71(14) no . . . .
C2 C25 C27 C34 -3.5(3) no . . . .
S2 C26 C28 C29 164.27(11) no . . . .
S2 C26 C28 C33 -16.0(2) no . . . .
N2 C26 C28 C29 -15.5(2) no . . . .
N2 C26 C28 C33 164.27(15) no . . . .
C26 C28 C29 C30 179.12(14) no . . . .
C26 C28 C33 C32 -179.66(15) no . . . .
C29 C28 C33 C32 0.1(3) no . . . .
C33 C28 C29 C30 -0.7(2) no . . . .
C28 C29 C30 C31 0.3(3) no . . . .
C29 C30 C31 C32 0.5(3) no . . . .
C30 C31 C32 C33 -1.1(3) no . . . .
C31 C32 C33 C28 0.8(3) no . . . .
P2 C35 C36 C37 6.35(17) no . . . .
P2 C35 C36 C59 -169.57(11) no . . . .
P2 C35 C49 N3 34.73(19) no . . . .
P2 C35 C49 C51 -140.76(13) no . . . .
C36 C35 C49 N3 -147.02(17) no . . . .
C36 C35 C49 C51 37.5(3) no . . . .
C49 C35 C36 C37 -172.02(15) no . . . .
C49 C35 C36 C59 12.1(3) no . . . .
C35 C36 C37 C38 176.69(15) no . . . .
C35 C36 C37 C42 -3.3(2) no . . . .
C35 C36 C59 N4 -137.92(17) no . . . .
C35 C36 C59 C61 45.8(3) no . . . .
C37 C36 C59 N4 46.4(2) no . . . .
C37 C36 C59 C61 -129.86(16) no . . . .
C59 C36 C37 C38 -7.1(3) no . . . .
C59 C36 C37 C42 172.83(13) no . . . .
C36 C37 C38 C39 -178.93(15) no . . . .
C36 C37 C42 P2 -1.39(19) no . . . .
C36 C37 C42 C41 -179.84(13) no . . . .
C38 C37 C42 P2 178.58(14) no . . . .
C38 C37 C42 C41 0.1(3) no . . . .
C42 C37 C38 C39 1.1(3) no . . . .
C37 C38 C39 C40 -1.1(3) no . . . .
C38 C39 C40 C41 -0.2(3) no . . . .
C39 C40 C41 C42 1.4(3) no . . . .
C40 C41 C42 P2 -179.50(15) no . . . .
C40 C41 C42 C37 -1.4(3) no . . . .
P2 C43 C44 C45 178.58(12) no . . . .
P2 C43 C48 C47 -178.19(11) no . . . .
C44 C43 C48 C47 0.3(3) no . . . .
C48 C43 C44 C45 0.2(3) no . . . .
C43 C44 C45 C46 -0.3(3) no . . . .
C44 C45 C46 C47 0.1(3) no . . . .
C45 C46 C47 C48 0.4(3) no . . . .
C46 C47 C48 C43 -0.5(3) no . . . .
N3 C49 C51 S3 2.15(19) no . . . .
N3 C49 C51 C58 -176.07(14) no . . . .
C35 C49 C51 S3 177.68(14) no . . . .
C35 C49 C51 C58 -0.5(3) no . . . .
S3 C50 C52 C53 172.39(11) no . . . .
S3 C50 C52 C57 -5.5(2) no . . . .
N3 C50 C52 C53 -4.4(2) no . . . .
N3 C50 C52 C57 177.63(14) no . . . .
C50 C52 C53 C54 -178.56(13) no . . . .
C50 C52 C57 C56 177.88(14) no . . . .
C53 C52 C57 C56 -0.1(2) no . . . .
C57 C52 C53 C54 -0.6(2) no . . . .
C52 C53 C54 C55 1.0(3) no . . . .
C53 C54 C55 C56 -0.8(3) no . . . .
C54 C55 C56 C57 0.1(3) no . . . .
C55 C56 C57 C52 0.3(3) no . . . .
N4 C59 C61 S4 0.23(19) no . . . .
N4 C59 C61 C68 -178.99(14) no . . . .
C36 C59 C61 S4 176.58(14) no . . . .
C36 C59 C61 C68 -2.6(3) no . . . .
S4 C60 C62 C63 -180.00(11) no . . . .
S4 C60 C62 C67 0.9(2) no . . . .
N4 C60 C62 C63 2.1(2) no . . . .
N4 C60 C62 C67 -177.07(14) no . . . .
C60 C62 C63 C64 -178.85(14) no . . . .
C60 C62 C67 C66 177.55(15) no . . . .
C63 C62 C67 C66 -1.6(3) no . . . .
C67 C62 C63 C64 0.3(3) no . . . .
C62 C63 C64 C65 1.3(3) no . . . .
C63 C64 C65 C66 -1.7(3) no . . . .
C64 C65 C66 C67 0.4(3) no . . . .
C65 C66 C67 C62 1.3(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C23 3.1773(19) no . .
S2 C33 3.187(2) no . .
S3 C57 3.1286(18) no . .
S4 C67 3.1190(19) no . .
P1 N1 3.1608(14) no . .
P2 N3 3.1058(15) no . .
O1 N1 3.5792(18) no . .
O1 C7 3.600(2) no . .
O1 C14 3.060(2) no . .
O1 C15 3.320(2) no . .
O2 N3 3.4522(19) no . .
O2 C41 3.564(2) no . .
O2 C48 3.067(2) no . .
O2 C49 3.392(2) no . .
N1 C9 3.318(2) no . .
N1 C14 3.354(2) no . .
N1 C19 2.845(2) no . .
N2 C3 3.015(2) no . .
N2 C4 3.001(2) no . .
N2 C29 2.882(2) no . .
N3 C43 3.336(2) no . .
N3 C53 2.893(2) no . .
N4 C37 3.055(2) no . .
N4 C38 3.016(2) no . .
N4 C58 3.568(2) no . .
N4 C63 2.880(2) no . .
C1 C16 3.559(2) no . .
C1 C24 3.212(3) no . .
C1 C27 3.194(2) no . .
C1 C34 3.380(3) no . .
C2 C17 3.287(2) no . .
C2 C24 3.449(3) no . .
C2 C26 3.582(2) no . .
C2 C34 3.249(2) no . .
C3 C6 2.792(3) no . .
C4 C7 2.806(3) no . .
C4 C25 3.106(2) no . .
C5 C8 2.756(3) no . .
C8 C10 3.208(3) no . .
C9 C12 2.784(3) no . .
C10 C13 2.767(3) no . .
C11 C14 2.772(3) no . .
C15 C25 3.180(2) no . .
C15 C27 3.342(2) no . .
C15 C34 3.134(3) no . .
C17 C25 3.422(2) no . .
C17 C27 3.408(2) no . .
C17 C34 3.369(3) no . .
C18 C21 2.784(3) no . .
C19 C22 2.765(3) no . .
C20 C23 2.778(3) no . .
C24 C25 3.203(3) no . .
C24 C27 3.361(3) no . .
C28 C31 2.787(3) no . .
C29 C32 2.763(3) no . .
C30 C33 2.770(3) no . .
C35 C44 3.399(3) no . .
C35 C50 3.559(2) no . .
C35 C58 3.254(3) no . .
C35 C61 3.177(2) no . .
C35 C68 3.311(3) no . .
C36 C51 3.250(2) no . .
C36 C58 3.425(3) no . .
C36 C60 3.588(2) no . .
C36 C68 3.186(3) no . .
C37 C40 2.783(3) no . .
C38 C41 2.807(3) no . .
C38 C59 3.076(3) no . .
C39 C42 2.757(3) no . .
C42 C44 3.282(3) no . .
C43 C46 2.783(3) no . .
C44 C47 2.767(3) no . .
C45 C48 2.766(3) no . .
C49 C59 3.167(2) no . .
C49 C61 3.381(2) no . .
C49 C68 3.177(2) no . .
C51 C59 3.375(2) no . .
C51 C61 3.463(2) no . .
C51 C68 3.474(2) no . .
C52 C55 2.786(2) no . .
C53 C56 2.770(3) no . .
C54 C57 2.778(3) no . .
C58 C59 3.145(3) no . .
C58 C61 3.419(3) no . .
C62 C65 2.770(2) no . .
C63 C66 2.769(3) no . .
C64 C67 2.764(3) no . .
S1 C16 3.5132(18) no . 3_565
S2 O2 3.1958(13) no . 1_554
O1 C55 3.360(2) no . 3_666
O1 C56 3.552(2) no . 3_666
O1 C58 3.501(2) no . 3_566
O2 S2 3.1958(13) no . 1_556
O2 C10 3.556(2) no . 4_555
O2 C11 3.203(2) no . 4_555
O2 C34 3.392(2) no . 1_556
N2 C21 3.443(2) no . 1_655
N3 C64 3.547(2) no . 1_655
C4 C20 3.487(3) no . 1_655
C4 C47 3.513(3) no . 4_554
C10 O2 3.556(2) no . 4_554
C11 O2 3.203(2) no . 4_554
C11 C41 3.565(3) no . 4_554
C13 C61 3.558(3) no . .
C13 C68 3.483(3) no . .
C16 S1 3.5132(18) no . 3_565
C17 C23 3.582(2) no . 3_565
C20 C4 3.487(3) no . 1_455
C21 N2 3.443(2) no . 1_455
C22 C24 3.591(3) no . 3_565
C22 C55 3.589(3) no . 1_454
C23 C17 3.582(2) no . 3_565
C23 C24 3.520(3) no . 3_565
C23 C29 3.511(2) no . 1_455
C24 C22 3.591(3) no . 3_565
C24 C23 3.520(3) no . 3_565
C24 C52 3.491(3) no . 1_554
C24 C57 3.438(3) no . 1_554
C27 C45 3.499(3) no . 4_554
C28 C54 3.460(3) no . 1_554
C29 C23 3.511(2) no . 1_655
C29 C39 3.447(3) no . 4_654
C29 C40 3.589(3) no . 4_654
C29 C54 3.580(3) no . 1_554
C34 O2 3.392(2) no . 1_554
C39 C29 3.447(3) no . 4_455
C40 C29 3.589(3) no . 4_455
C41 C11 3.565(3) no . 4_555
C45 C27 3.499(3) no . 4_555
C45 C64 3.530(3) no . 1_655
C46 C63 3.558(3) no . 1_655
C47 C4 3.513(3) no . 4_555
C52 C24 3.491(3) no . 1_556
C53 C63 3.367(2) no . 1_655
C53 C64 3.585(3) no . 1_655
C54 C28 3.460(3) no . 1_556
C54 C29 3.580(3) no . 1_556
C55 O1 3.360(2) no . 3_666
C55 C22 3.589(3) no . 1_656
C55 C66 3.436(3) no . 3_566
C56 O1 3.552(2) no . 3_666
C56 C66 3.519(3) no . 3_566
C56 C67 3.379(3) no . 3_566
C57 C24 3.438(3) no . 1_556
C57 C67 3.565(3) no . 3_566
C58 O1 3.501(2) no . 3_566
C61 C13 3.558(3) no . .
C62 C67 3.551(3) no . 3_466
C63 C46 3.558(3) no . 1_455
C63 C53 3.367(2) no . 1_455
C64 N3 3.547(2) no . 1_455
C64 C45 3.530(3) no . 1_455
C64 C53 3.585(3) no . 1_455
C65 C68 3.489(3) no . 1_455
C66 C55 3.436(3) no . 3_566
C66 C56 3.519(3) no . 3_566
C67 C56 3.379(3) no . 3_566
C67 C57 3.565(3) no . 3_566
C67 C62 3.551(3) no . 3_466
C67 C67 3.278(3) no . 3_466
C68 C13 3.483(3) no . .
C68 C65 3.489(3) no . 1_655
S1 H23 2.7871 no . .
S1 H24A 3.1570 no . .
S1 H24C 2.8944 no . .
S1 H34C 3.3307 no . .
S2 H24A 3.2910 no . .
S2 H33 2.8074 no . .
S2 H34A 3.5917 no . .
S2 H34B 2.8580 no . .
S2 H34C 3.1493 no . .
S3 H57 2.7194 no . .
S3 H58A 3.5539 no . .
S3 H58B 3.2304 no . .
S3 H58C 2.8027 no . .
S3 H68C 3.4657 no . .
S4 H58B 3.2867 no . .
S4 H67 2.7021 no . .
S4 H68A 2.8249 no . .
S4 H68B 3.5668 no . .
S4 H68C 3.2145 no . .
P1 H7 3.0548 no . .
P1 H10 2.9332 no . .
P1 H14 2.8118 no . .
P2 H41 3.0673 no . .
P2 H44 2.9179 no . .
P2 H48 2.8419 no . .
O1 H7 3.5180 no . .
O1 H14 2.6728 no . .
O2 H41 3.4552 no . .
O2 H48 2.6590 no . .
N1 H14 3.2087 no . .
N1 H19 2.5249 no . .
N1 H34A 3.1203 no . .
N1 H34C 3.3072 no . .
N2 H4 2.4416 no . .
N2 H24A 3.4304 no . .
N2 H24B 3.0816 no . .
N2 H29 2.5817 no . .
N3 H53 2.5905 no . .
N3 H68B 3.3342 no . .
N3 H68C 3.2681 no . .
N4 H38 2.4240 no . .
N4 H58A 3.1248 no . .
N4 H58B 3.1487 no . .
N4 H63 2.5728 no . .
C1 H10 3.5538 no . .
C1 H24B 2.8695 no . .
C1 H34A 2.8978 no . .
C1 H34C 3.5384 no . .
C2 H4 2.8024 no . .
C2 H24B 2.8933 no . .
C2 H34A 2.9383 no . .
C3 H5 3.2582 no . .
C3 H7 3.2940 no . .
C3 H10 3.2963 no . .
C4 H6 3.2787 no . .
C5 H7 3.2667 no . .
C6 H4 3.2802 no . .
C7 H5 3.2598 no . .
C7 H10 3.2570 no . .
C8 H4 3.2732 no . .
C8 H6 3.2517 no . .
C8 H10 2.8003 no . .
C9 H7 3.5448 no . .
C9 H11 3.2691 no . .
C9 H13 3.2675 no . .
C10 H12 3.2608 no . .
C10 H14 3.2585 no . .
C11 H13 3.2453 no . .
C12 H10 3.2578 no . .
C12 H14 3.2561 no . .
C13 H11 3.2464 no . .
C13 H19 2.9759 no . .
C14 H10 3.2586 no . .
C14 H12 3.2578 no . .
C14 H19 2.9197 no . .
C15 H24A 3.0998 no . .
C15 H24B 2.7112 no . .
C15 H24C 3.2655 no . .
C15 H34A 2.8122 no . .
C15 H34C 2.8803 no . .
C16 H19 2.6110 no . .
C16 H23 2.6954 no . .
C16 H34C 3.4967 no . .
C17 H34A 3.4379 no . .
C17 H34C 2.8249 no . .
C18 H20 3.2682 no . .
C18 H22 3.2669 no . .
C19 H21 3.2550 no . .
C19 H23 3.2712 no . .
C20 H22 3.2418 no . .
C21 H19 3.2537 no . .
C21 H23 3.2632 no . .
C22 H20 3.2424 no . .
C23 H19 3.2690 no . .
C23 H21 3.2642 no . .
C24 H34C 3.4366 no . .
C25 H4 2.8323 no . .
C25 H24A 3.0338 no . .
C25 H24B 2.7820 no . .
C25 H34A 2.7522 no . .
C25 H34B 3.2907 no . .
C25 H34C 3.1129 no . .
C26 H4 3.4261 no . .
C26 H24A 3.5312 no . .
C26 H29 2.6198 no . .
C26 H33 2.6866 no . .
C27 H24A 2.8904 no . .
C27 H24B 3.3327 no . .
C28 H30 3.2700 no . .
C28 H32 3.2681 no . .
C29 H31 3.2545 no . .
C29 H33 3.2613 no . .
C30 H32 3.2422 no . .
C31 H29 3.2515 no . .
C31 H33 3.2573 no . .
C32 H30 3.2431 no . .
C33 H29 3.2602 no . .
C33 H31 3.2593 no . .
C34 H24A 3.4804 no . .
C35 H44 3.1723 no . .
C35 H58A 3.0001 no . .
C35 H58B 3.5913 no . .
C35 H68B 2.8718 no . .
C35 H68C 3.3833 no . .
C36 H38 2.7973 no . .
C36 H44 3.2076 no . .
C36 H58A 2.9953 no . .
C36 H58B 3.4979 no . .
C36 H68B 2.8932 no . .
C36 H68C 3.5513 no . .
C37 H39 3.2538 no . .
C37 H41 3.2857 no . .
C37 H44 3.1252 no . .
C38 H40 3.2740 no . .
C39 H41 3.2646 no . .
C40 H38 3.2772 no . .
C41 H39 3.2582 no . .
C42 H38 3.2781 no . .
C42 H40 3.2519 no . .
C42 H44 2.9581 no . .
C43 H45 3.2660 no . .
C43 H47 3.2620 no . .
C44 H46 3.2583 no . .
C44 H48 3.2632 no . .
C44 H68B 3.4173 no . .
C45 H47 3.2444 no . .
C46 H44 3.2573 no . .
C46 H48 3.2521 no . .
C47 H45 3.2438 no . .
C47 H53 3.5078 no . .
C48 H44 3.2630 no . .
C48 H46 3.2544 no . .
C48 H53 3.2298 no . .
C49 H58A 2.7767 no . .
C49 H58B 3.0545 no . .
C49 H58C 3.3196 no . .
C49 H68B 2.9558 no . .
C49 H68C 2.8172 no . .
C50 H53 2.6309 no . .
C50 H57 2.6707 no . .
C50 H68C 3.5452 no . .
C51 H68C 2.8789 no . .
C52 H54 3.2710 no . .
C52 H56 3.2723 no . .
C53 H55 3.2572 no . .
C53 H57 3.2663 no . .
C54 H56 3.2511 no . .
C55 H53 3.2550 no . .
C55 H57 3.2599 no . .
C56 H54 3.2524 no . .
C57 H53 3.2656 no . .
C57 H55 3.2602 no . .
C58 H68C 3.5259 no . .
C59 H38 2.8047 no . .
C59 H58A 2.8915 no . .
C59 H58B 2.8071 no . .
C59 H68A 3.3052 no . .
C59 H68B 2.7511 no . .
C59 H68C 3.0503 no . .
C60 H38 3.3623 no . .
C60 H58B 3.3467 no . .
C60 H63 2.6194 no . .
C60 H67 2.6569 no . .
C61 H58A 3.5517 no . .
C61 H58B 2.8193 no . .
C62 H64 3.2622 no . .
C62 H66 3.2678 no . .
C63 H65 3.2504 no . .
C63 H67 3.2540 no . .
C64 H66 3.2467 no . .
C65 H63 3.2500 no . .
C65 H67 3.2442 no . .
C66 H64 3.2459 no . .
C67 H63 3.2555 no . .
C67 H65 3.2447 no . .
C68 H58B 3.5038 no . .
H4 H5 2.3426 no . .
H5 H6 2.3302 no . .
H6 H7 2.3451 no . .
H7 H10 3.4704 no . .
H10 H11 2.3431 no . .
H11 H12 2.3297 no . .
H12 H13 2.3239 no . .
H13 H14 2.3369 no . .
H13 H19 2.9551 no . .
H13 H20 3.5332 no . .
H14 H19 2.8703 no . .
H19 H20 2.3318 no . .
H20 H21 2.3292 no . .
H21 H22 2.3196 no . .
H22 H23 2.3434 no . .
H24A H34C 3.0366 no . .
H29 H30 2.3320 no . .
H30 H31 2.3266 no . .
H31 H32 2.3254 no . .
H32 H33 2.3355 no . .
H38 H39 2.3410 no . .
H38 H63 3.3523 no . .
H39 H40 2.3250 no . .
H40 H41 2.3452 no . .
H44 H45 2.3318 no . .
H44 H68B 2.9945 no . .
H45 H46 2.3312 no . .
H46 H47 2.3247 no . .
H47 H48 2.3298 no . .
H47 H53 3.5616 no . .
H48 H53 3.0964 no . .
H53 H54 2.3366 no . .
H54 H55 2.3307 no . .
H55 H56 2.3277 no . .
H56 H57 2.3380 no . .
H58B H68C 3.1110 no . .
H63 H64 2.3408 no . .
H64 H65 2.3225 no . .
H65 H66 2.3209 no . .
H66 H67 2.3372 no . .
S1 H30 3.3565 no . 1_455
S1 H58C 3.4512 no . 1_554
S2 H45 3.3363 no . 4_554
S2 H46 3.4911 no . 4_554
S2 H48 2.9176 no . 1_554
S2 H53 3.4905 no . 1_554
S3 H14 3.0094 no . 3_566
S3 H24A 3.3530 no . 1_556
S3 H24C 3.2619 no . 1_556
S3 H68A 3.4242 no . 3_566
S4 H13 3.1108 no . .
S4 H57 3.5059 no . 3_566
S4 H65 3.5061 no . 3_466
S4 H68C 3.5044 no . 3_566
P1 H56 3.5878 no . 3_666
P2 H11 3.5132 no . 4_555
P2 H31 3.1393 no . 1_456
O1 H23 2.8106 no . 3_565
O1 H55 2.6410 no . 3_666
O1 H56 3.0338 no . 3_666
O1 H58C 2.6090 no . 3_566
O1 H66 3.2285 no . 1_655
O2 H10 3.1747 no . 4_555
O2 H11 2.4721 no . 4_555
O2 H31 2.8832 no . 1_456
O2 H34B 2.8466 no . 1_556
O2 H34C 3.2358 no . 1_556
N1 H40 3.5659 no . 4_554
N1 H41 3.5392 no . 4_554
N2 H21 3.2539 no . 1_655
N2 H39 3.3009 no . 4_654
N3 H24A 3.5440 no . 1_556
N3 H64 2.8414 no . 1_655
N4 H54 3.4752 no . 1_455
C2 H21 3.2323 no . 1_655
C3 H20 3.2010 no . 1_655
C3 H21 3.3110 no . 1_655
C4 H20 2.9154 no . 1_655
C4 H47 3.0646 no . 4_554
C5 H20 2.9760 no . 1_655
C5 H32 3.3322 no . 4_555
C5 H33 3.1646 no . 4_555
C5 H47 3.5522 no . 4_554
C6 H20 3.3333 no . 1_655
C6 H46 3.5885 no . .
C7 H45 3.5345 no . .
C7 H56 3.4173 no . 3_666
C8 H20 3.5260 no . 1_655
C8 H56 3.2732 no . 3_666
C9 H41 3.3698 no . 4_554
C10 H41 2.8760 no . 4_554
C10 H45 2.9378 no . .
C11 H34B 3.5486 no . 4_555
C11 H41 2.9366 no . 4_554
C11 H44 3.0927 no . .
C11 H45 3.0977 no . .
C12 H41 3.4513 no . 4_554
C12 H44 3.3608 no . .
C13 H68A 3.0202 no . .
C13 H68B 3.4085 no . .
C14 H68A 3.0625 no . .
C16 H30 3.1365 no . 1_455
C17 H23 3.5522 no . 3_565
C18 H24C 3.0947 no . 3_565
C18 H29 3.0121 no . 1_455
C18 H30 3.2127 no . 1_455
C18 H40 3.3817 no . 4_554
C19 H24C 3.1041 no . 3_565
C19 H29 3.1906 no . 1_455
C19 H40 2.8893 no . 4_554
C19 H57 3.5089 no . 3_566
C20 H24C 3.1577 no . 3_565
C20 H29 3.1915 no . 1_455
C20 H40 3.4421 no . 4_554
C20 H56 3.1740 no . 3_566
C20 H57 3.0649 no . 3_566
C21 H22 2.9439 no . 3_465
C21 H24B 3.2616 no . 1_455
C21 H24C 3.2102 no . 3_565
C21 H29 2.9999 no . 1_455
C21 H56 3.2006 no . 3_566
C22 H21 3.0688 no . 3_465
C22 H22 3.2978 no . 3_465
C22 H24B 3.5321 no . 1_455
C22 H24B 3.2005 no . 3_565
C22 H24C 3.1711 no . 3_565
C22 H29 2.8263 no . 1_455
C22 H55 3.3827 no . 1_454
C23 H24B 3.3924 no . 3_565
C23 H24C 3.1076 no . 3_565
C23 H29 2.8442 no . 1_455
C23 H30 3.3499 no . 1_455
C23 H55 3.2195 no . 1_454
C24 H21 3.5176 no . 1_655
C24 H57 3.4429 no . 1_554
C25 H21 3.5972 no . 1_655
C26 H39 3.2621 no . 4_654
C26 H46 3.3900 no . 4_554
C27 H45 3.5821 no . 4_554
C28 H39 2.9017 no . 4_654
C28 H54 3.0715 no . 1_554
C29 H39 2.8366 no . 4_654
C29 H40 3.1255 no . 4_654
C29 H54 3.1606 no . 1_554
C30 H39 3.4219 no . 4_654
C30 H40 3.3486 no . 4_654
C30 H54 3.2546 no . 1_554
C30 H58A 3.4075 no . 1_654
C31 H54 3.2509 no . 1_554
C31 H58A 3.2761 no . 1_654
C32 H5 3.0475 no . 4_554
C32 H47 3.5512 no . 1_554
C32 H54 3.1387 no . 1_554
C33 H5 3.2497 no . 4_554
C33 H39 3.5397 no . 4_654
C33 H47 3.3753 no . 1_554
C33 H48 3.5814 no . 1_554
C33 H53 3.5763 no . 1_554
C33 H54 3.0542 no . 1_554
C35 H31 3.0797 no . 1_456
C36 H31 3.2952 no . 1_456
C37 H31 3.3360 no . 1_456
C37 H32 3.1674 no . 1_456
C38 H12 3.5085 no . .
C38 H32 3.1920 no . 1_456
C39 H4 3.2849 no . 4_455
C39 H29 3.5360 no . 4_455
C39 H32 3.3909 no . 1_456
C40 H4 3.5930 no . 4_455
C40 H19 3.5371 no . 4_555
C40 H29 3.4381 no . 4_455
C40 H32 3.5930 no . 1_456
C41 H34A 3.1044 no . 4_555
C42 H31 3.2196 no . 1_456
C42 H32 3.3754 no . 1_456
C43 H64 3.2216 no . 1_655
C44 H11 3.5792 no . .
C44 H34A 3.4505 no . 4_555
C44 H34B 3.0617 no . 4_555
C44 H64 2.9949 no . 1_655
C45 H11 3.5828 no . .
C45 H34B 3.0948 no . 4_555
C45 H64 3.0143 no . 1_655
C46 H63 3.1070 no . 1_655
C46 H64 3.2487 no . 1_655
C47 H4 3.0905 no . 4_555
C47 H33 3.3760 no . 1_556
C47 H63 3.0810 no . 1_655
C47 H64 3.4456 no . 1_655
C48 H33 3.3653 no . 1_556
C48 H64 3.4386 no . 1_655
C50 H24A 2.9246 no . 1_556
C50 H24C 3.4509 no . 1_556
C50 H64 3.4251 no . 1_655
C52 H24A 2.8624 no . 1_556
C52 H24C 3.2589 no . 1_556
C52 H67 3.1189 no . 3_566
C53 H24A 3.4148 no . 1_556
C53 H63 3.0544 no . 1_655
C53 H64 3.4332 no . 1_655
C53 H67 3.4803 no . 3_566
C54 H58A 3.3822 no . 1_655
C54 H63 3.3122 no . 1_655
C54 H66 3.2877 no . 3_566
C54 H67 3.5248 no . 3_566
C55 H22 2.9691 no . 1_656
C55 H23 3.3283 no . 1_656
C55 H58A 3.3776 no . 1_655
C55 H58C 3.3639 no . 1_655
C55 H66 2.7070 no . 3_566
C55 H67 3.2288 no . 3_566
C56 H20 3.3712 no . 3_566
C56 H21 3.4671 no . 3_566
C56 H22 2.9003 no . 1_656
C56 H24C 3.5955 no . 1_556
C56 H66 3.1011 no . 3_566
C56 H67 2.8340 no . 3_566
C57 H20 3.3988 no . 3_566
C57 H24A 3.1809 no . 1_556
C57 H24C 2.8900 no . 1_556
C57 H67 2.7650 no . 3_566
C58 H54 3.5719 no . 1_455
C58 H55 2.9872 no . 1_455
C58 H66 3.0770 no . 3_466
C60 H66 3.3799 no . 3_466
C61 H13 3.1549 no . .
C62 H6 3.5463 no . 1_455
C62 H7 3.0909 no . 1_455
C62 H66 3.5827 no . 3_466
C62 H67 3.4498 no . 3_466
C63 H7 3.0409 no . 1_455
C63 H53 3.1235 no . 1_455
C64 H7 2.9322 no . 1_455
C64 H53 3.2778 no . 1_455
C64 H68B 3.3409 no . 1_455
C65 H7 2.8433 no . 1_455
C65 H58B 3.3955 no . 3_466
C65 H68A 3.3373 no . 1_455
C65 H68B 3.1761 no . 1_455
C65 H68C 3.3735 no . 1_455
C66 H7 2.9011 no . 1_455
C66 H55 3.4562 no . 3_566
C66 H56 3.5927 no . 3_566
C66 H58B 3.1605 no . 3_466
C66 H67 3.5301 no . 3_466
C67 H7 3.0317 no . 1_455
C67 H56 3.5414 no . 3_566
C67 H67 3.3689 no . 3_466
C68 H13 3.3855 no . .
C68 H64 3.5297 no . 1_655
C68 H65 2.6395 no . 1_655
C68 H68C 3.3038 no . 3_566
H4 C39 3.2850 no . 4_654
H4 C40 3.5930 no . 4_654
H4 C47 3.0905 no . 4_554
H4 H20 3.2549 no . 1_655
H4 H39 2.8240 no . 4_654
H4 H40 3.3991 no . 4_654
H4 H46 3.5979 no . 4_554
H4 H47 2.6148 no . 4_554
H5 C32 3.0475 no . 4_555
H5 C33 3.2497 no . 4_555
H5 H12 3.2603 no . 1_655
H5 H20 3.3356 no . 1_655
H5 H32 2.5400 no . 4_555
H5 H33 2.9255 no . 4_555
H5 H40 3.5808 no . 4_654
H5 H47 3.5006 no . 4_554
H6 C62 3.5463 no . 1_655
H6 H12 3.3992 no . 1_655
H6 H38 3.1074 no . 1_655
H6 H46 3.1292 no . .
H7 C62 3.0909 no . 1_655
H7 C63 3.0409 no . 1_655
H7 C64 2.9322 no . 1_655
H7 C65 2.8433 no . 1_655
H7 C66 2.9011 no . 1_655
H7 C67 3.0317 no . 1_655
H7 H45 3.2758 no . .
H7 H56 3.5439 no . 3_666
H7 H64 3.4687 no . 1_655
H7 H65 3.3222 no . 1_655
H7 H66 3.4104 no . 1_655
H10 O2 3.1747 no . 4_554
H10 H41 3.0770 no . 4_554
H10 H45 2.6978 no . .
H10 H48 3.3132 no . 4_554
H11 P2 3.5132 no . 4_554
H11 O2 2.4721 no . 4_554
H11 C44 3.5792 no . .
H11 C45 3.5828 no . .
H11 H31 3.4456 no . 4_455
H11 H34B 2.7000 no . 4_555
H11 H41 3.1837 no . 4_554
H11 H44 2.9707 no . .
H11 H45 2.9738 no . .
H12 C38 3.5085 no . .
H12 H5 3.2603 no . 1_455
H12 H6 3.3992 no . 1_455
H12 H38 3.3162 no . .
H12 H44 3.4251 no . .
H13 S4 3.1108 no . .
H13 C61 3.1549 no . .
H13 C68 3.3855 no . .
H13 H57 3.3469 no . 3_566
H13 H68A 2.9271 no . .
H13 H68B 3.5467 no . .
H14 S3 3.0094 no . 3_566
H14 H58C 3.2064 no . 3_566
H14 H68A 2.9919 no . .
H19 C40 3.5371 no . 4_554
H19 H40 2.7170 no . 4_554
H19 H41 3.5673 no . 4_554
H19 H57 3.5776 no . 3_566
H20 C3 3.2010 no . 1_455
H20 C4 2.9154 no . 1_455
H20 C5 2.9760 no . 1_455
H20 C6 3.3333 no . 1_455
H20 C8 3.5260 no . 1_455
H20 C56 3.3712 no . 3_566
H20 C57 3.3988 no . 3_566
H20 H4 3.2549 no . 1_455
H20 H5 3.3356 no . 1_455
H20 H56 2.7393 no . 3_566
H20 H57 2.7994 no . 3_566
H21 N2 3.2539 no . 1_455
H21 C2 3.2323 no . 1_455
H21 C3 3.3110 no . 1_455
H21 C22 3.0688 no . 3_465
H21 C24 3.5176 no . 1_455
H21 C25 3.5972 no . 1_455
H21 C56 3.4671 no . 3_566
H21 H22 2.4503 no . 3_465
H21 H24B 2.5515 no . 1_455
H21 H29 3.5218 no . 1_455
H21 H56 2.8108 no . 3_566
H22 C21 2.9439 no . 3_465
H22 C22 3.2978 no . 3_465
H22 C55 2.9691 no . 1_454
H22 C56 2.9003 no . 1_454
H22 H21 2.4503 no . 3_465
H22 H22 3.1058 no . 3_465
H22 H24B 3.1011 no . 1_455
H22 H24B 3.3121 no . 3_565
H22 H29 3.2827 no . 1_455
H22 H55 2.9285 no . 1_454
H22 H56 2.8105 no . 1_454
H23 O1 2.8106 no . 3_565
H23 C17 3.5522 no . 3_565
H23 C55 3.3283 no . 1_454
H23 H29 3.3204 no . 1_455
H23 H30 3.3445 no . 1_455
H23 H55 2.6175 no . 1_454
H23 H58C 3.2057 no . 1_554
H24A S3 3.3530 no . 1_554
H24A N3 3.5440 no . 1_554
H24A C50 2.9246 no . 1_554
H24A C52 2.8624 no . 1_554
H24A C53 3.4148 no . 1_554
H24A C57 3.1809 no . 1_554
H24A H57 3.3647 no . 1_554
H24B C21 3.2616 no . 1_655
H24B C22 3.5321 no . 1_655
H24B C22 3.2005 no . 3_565
H24B C23 3.3924 no . 3_565
H24B H21 2.5515 no . 1_655
H24B H22 3.1011 no . 1_655
H24B H22 3.3121 no . 3_565
H24C S3 3.2619 no . 1_554
H24C C18 3.0947 no . 3_565
H24C C19 3.1041 no . 3_565
H24C C20 3.1577 no . 3_565
H24C C21 3.2102 no . 3_565
H24C C22 3.1711 no . 3_565
H24C C23 3.1076 no . 3_565
H24C C50 3.4509 no . 1_554
H24C C52 3.2589 no . 1_554
H24C C56 3.5955 no . 1_554
H24C C57 2.8900 no . 1_554
H24C H57 2.6903 no . 1_554
H29 C18 3.0121 no . 1_655
H29 C19 3.1906 no . 1_655
H29 C20 3.1915 no . 1_655
H29 C21 2.9999 no . 1_655
H29 C22 2.8263 no . 1_655
H29 C23 2.8442 no . 1_655
H29 C39 3.5360 no . 4_654
H29 C40 3.4381 no . 4_654
H29 H21 3.5218 no . 1_655
H29 H22 3.2827 no . 1_655
H29 H23 3.3204 no . 1_655
H29 H39 2.9711 no . 4_654
H29 H40 2.7801 no . 4_654
H30 S1 3.3565 no . 1_655
H30 C16 3.1365 no . 1_655
H30 C18 3.2127 no . 1_655
H30 C23 3.3499 no . 1_655
H30 H23 3.3445 no . 1_655
H30 H34C 2.8751 no . 1_655
H30 H40 3.1844 no . 4_654
H30 H58A 3.3612 no . 1_654
H31 P2 3.1393 no . 1_654
H31 O2 2.8832 no . 1_654
H31 C35 3.0797 no . 1_654
H31 C36 3.2952 no . 1_654
H31 C37 3.3360 no . 1_654
H31 C42 3.2196 no . 1_654
H31 H11 3.4456 no . 4_654
H31 H34C 3.4819 no . 1_655
H31 H58A 3.1413 no . 1_654
H32 C5 3.3322 no . 4_554
H32 C37 3.1674 no . 1_654
H32 C38 3.1920 no . 1_654
H32 C39 3.3909 no . 1_654
H32 C40 3.5930 no . 1_654
H32 C42 3.3754 no . 1_654
H32 H5 2.5400 no . 4_554
H32 H38 3.5940 no . 1_654
H32 H47 3.0960 no . 1_554
H33 C5 3.1646 no . 4_554
H33 C47 3.3760 no . 1_554
H33 C48 3.3653 no . 1_554
H33 H5 2.9255 no . 4_554
H33 H47 2.7541 no . 1_554
H33 H48 2.7351 no . 1_554
H33 H53 3.4473 no . 1_554
H33 H54 3.5286 no . 1_554
H34A C41 3.1044 no . 4_554
H34A C44 3.4505 no . 4_554
H34A H41 2.7771 no . 4_554
H34A H44 3.5481 no . 4_554
H34B O2 2.8466 no . 1_554
H34B C11 3.5486 no . 4_554
H34B C44 3.0617 no . 4_554
H34B C45 3.0948 no . 4_554
H34B H11 2.7000 no . 4_554
H34B H44 2.9616 no . 4_554
H34B H45 3.0131 no . 4_554
H34C O2 3.2358 no . 1_554
H34C H30 2.8751 no . 1_455
H34C H31 3.4819 no . 1_455
H38 H6 3.1074 no . 1_455
H38 H12 3.3162 no . .
H38 H32 3.5940 no . 1_456
H38 H46 3.1700 no . 1_455
H38 H47 3.4952 no . 1_455
H39 N2 3.3009 no . 4_455
H39 C26 3.2621 no . 4_455
H39 C28 2.9017 no . 4_455
H39 C29 2.8366 no . 4_455
H39 C30 3.4219 no . 4_455
H39 C33 3.5397 no . 4_455
H39 H4 2.8240 no . 4_455
H39 H29 2.9711 no . 4_455
H39 H46 3.0619 no . 1_455
H39 H47 3.3741 no . 1_455
H40 N1 3.5659 no . 4_555
H40 C18 3.3817 no . 4_555
H40 C19 2.8893 no . 4_555
H40 C20 3.4421 no . 4_555
H40 C29 3.1255 no . 4_455
H40 C30 3.3486 no . 4_455
H40 H4 3.3991 no . 4_455
H40 H5 3.5808 no . 4_455
H40 H19 2.7170 no . 4_555
H40 H29 2.7801 no . 4_455
H40 H30 3.1844 no . 4_455
H41 N1 3.5392 no . 4_555
H41 C9 3.3698 no . 4_555
H41 C10 2.8760 no . 4_555
H41 C11 2.9366 no . 4_555
H41 C12 3.4513 no . 4_555
H41 H10 3.0770 no . 4_555
H41 H11 3.1837 no . 4_555
H41 H19 3.5673 no . 4_555
H41 H34A 2.7771 no . 4_555
H44 C11 3.0927 no . .
H44 C12 3.3608 no . .
H44 H11 2.9707 no . .
H44 H12 3.4251 no . .
H44 H34A 3.5481 no . 4_555
H44 H34B 2.9616 no . 4_555
H44 H64 3.3875 no . 1_655
H45 S2 3.3363 no . 4_555
H45 C7 3.5345 no . .
H45 C10 2.9378 no . .
H45 C11 3.0977 no . .
H45 C27 3.5821 no . 4_555
H45 H7 3.2758 no . .
H45 H10 2.6978 no . .
H45 H11 2.9738 no . .
H45 H34B 3.0131 no . 4_555
H45 H64 3.4205 no . 1_655
H46 S2 3.4911 no . 4_555
H46 C6 3.5885 no . .
H46 C26 3.3900 no . 4_555
H46 H4 3.5979 no . 4_555
H46 H6 3.1292 no . .
H46 H38 3.1700 no . 1_655
H46 H39 3.0619 no . 1_655
H46 H63 3.1682 no . 1_655
H47 C4 3.0646 no . 4_555
H47 C5 3.5522 no . 4_555
H47 C32 3.5512 no . 1_556
H47 C33 3.3753 no . 1_556
H47 H4 2.6148 no . 4_555
H47 H5 3.5006 no . 4_555
H47 H32 3.0960 no . 1_556
H47 H33 2.7541 no . 1_556
H47 H38 3.4952 no . 1_655
H47 H39 3.3741 no . 1_655
H47 H63 3.1181 no . 1_655
H48 S2 2.9176 no . 1_556
H48 C33 3.5814 no . 1_556
H48 H10 3.3132 no . 4_555
H48 H33 2.7351 no . 1_556
H53 S2 3.4905 no . 1_556
H53 C33 3.5763 no . 1_556
H53 C63 3.1235 no . 1_655
H53 C64 3.2778 no . 1_655
H53 H33 3.4473 no . 1_556
H53 H63 2.6653 no . 1_655
H53 H64 2.9499 no . 1_655
H54 N4 3.4752 no . 1_655
H54 C28 3.0715 no . 1_556
H54 C29 3.1606 no . 1_556
H54 C30 3.2546 no . 1_556
H54 C31 3.2509 no . 1_556
H54 C32 3.1387 no . 1_556
H54 C33 3.0542 no . 1_556
H54 C58 3.5719 no . 1_655
H54 H33 3.5286 no . 1_556
H54 H58A 2.7982 no . 1_655
H54 H63 3.1320 no . 1_655
H54 H66 3.5643 no . 3_566
H55 O1 2.6410 no . 3_666
H55 C22 3.3827 no . 1_656
H55 C23 3.2195 no . 1_656
H55 C58 2.9872 no . 1_655
H55 C66 3.4562 no . 3_566
H55 H22 2.9285 no . 1_656
H55 H23 2.6175 no . 1_656
H55 H58A 2.7914 no . 1_655
H55 H58B 3.1993 no . 1_655
H55 H58C 2.5100 no . 1_655
H55 H66 2.6233 no . 3_566
H56 P1 3.5878 no . 3_666
H56 O1 3.0338 no . 3_666
H56 C7 3.4173 no . 3_666
H56 C8 3.2732 no . 3_666
H56 C20 3.1740 no . 3_566
H56 C21 3.2006 no . 3_566
H56 C66 3.5927 no . 3_566
H56 C67 3.5414 no . 3_566
H56 H7 3.5439 no . 3_666
H56 H20 2.7393 no . 3_566
H56 H21 2.8108 no . 3_566
H56 H22 2.8105 no . 1_656
H56 H66 3.2759 no . 3_566
H56 H67 3.1924 no . 3_566
H57 S4 3.5059 no . 3_566
H57 C19 3.5089 no . 3_566
H57 C20 3.0649 no . 3_566
H57 C24 3.4429 no . 1_556
H57 H13 3.3469 no . 3_566
H57 H19 3.5776 no . 3_566
H57 H20 2.7994 no . 3_566
H57 H24A 3.3647 no . 1_556
H57 H24C 2.6903 no . 1_556
H57 H67 3.0855 no . 3_566
H58A C30 3.4075 no . 1_456
H58A C31 3.2761 no . 1_456
H58A C54 3.3822 no . 1_455
H58A C55 3.3776 no . 1_455
H58A H30 3.3612 no . 1_456
H58A H31 3.1413 no . 1_456
H58A H54 2.7982 no . 1_455
H58A H55 2.7914 no . 1_455
H58A H66 3.3060 no . 3_466
H58B C65 3.3955 no . 3_466
H58B C66 3.1605 no . 3_466
H58B H55 3.1993 no . 1_455
H58B H65 2.9252 no . 3_466
H58B H66 2.4457 no . 3_466
H58B H68A 3.3308 no . 3_566
H58C S1 3.4512 no . 1_556
H58C O1 2.6090 no . 3_566
H58C C55 3.3639 no . 1_455
H58C H14 3.2064 no . 3_566
H58C H23 3.2057 no . 1_556
H58C H55 2.5100 no . 1_455
H58C H66 3.0308 no . 3_466
H63 C46 3.1070 no . 1_455
H63 C47 3.0810 no . 1_455
H63 C53 3.0544 no . 1_455
H63 C54 3.3122 no . 1_455
H63 H46 3.1682 no . 1_455
H63 H47 3.1181 no . 1_455
H63 H53 2.6653 no . 1_455
H63 H54 3.1320 no . 1_455
H64 N3 2.8414 no . 1_455
H64 C43 3.2216 no . 1_455
H64 C44 2.9949 no . 1_455
H64 C45 3.0143 no . 1_455
H64 C46 3.2487 no . 1_455
H64 C47 3.4456 no . 1_455
H64 C48 3.4386 no . 1_455
H64 C50 3.4251 no . 1_455
H64 C53 3.4332 no . 1_455
H64 C68 3.5297 no . 1_455
H64 H7 3.4687 no . 1_455
H64 H44 3.3875 no . 1_455
H64 H45 3.4205 no . 1_455
H64 H53 2.9499 no . 1_455
H64 H68B 2.8102 no . 1_455
H64 H68C 3.4633 no . 1_455
H65 S4 3.5061 no . 3_466
H65 C68 2.6395 no . 1_455
H65 H7 3.3222 no . 1_455
H65 H58B 2.9252 no . 3_466
H65 H68A 2.3967 no . 1_455
H65 H68B 2.4594 no . 1_455
H65 H68C 2.6201 no . 1_455
H66 O1 3.2285 no . 1_455
H66 C54 3.2877 no . 3_566
H66 C55 2.7070 no . 3_566
H66 C56 3.1011 no . 3_566
H66 C58 3.0770 no . 3_466
H66 C60 3.3799 no . 3_466
H66 C62 3.5827 no . 3_466
H66 H7 3.4104 no . 1_455
H66 H54 3.5643 no . 3_566
H66 H55 2.6233 no . 3_566
H66 H56 3.2759 no . 3_566
H66 H58A 3.3060 no . 3_466
H66 H58B 2.4457 no . 3_466
H66 H58C 3.0308 no . 3_466
H67 C52 3.1189 no . 3_566
H67 C53 3.4803 no . 3_566
H67 C54 3.5248 no . 3_566
H67 C55 3.2288 no . 3_566
H67 C56 2.8340 no . 3_566
H67 C57 2.7650 no . 3_566
H67 C62 3.4498 no . 3_466
H67 C66 3.5301 no . 3_466
H67 C67 3.3689 no . 3_466
H67 H56 3.1924 no . 3_566
H67 H57 3.0855 no . 3_566
H68A S3 3.4242 no . 3_566
H68A C13 3.0202 no . .
H68A C14 3.0625 no . .
H68A C65 3.3373 no . 1_655
H68A H13 2.9271 no . .
H68A H14 2.9919 no . .
H68A H58B 3.3308 no . 3_566
H68A H65 2.3967 no . 1_655
H68A H68C 3.0929 no . 3_566
H68B C13 3.4085 no . .
H68B C64 3.3409 no . 1_655
H68B C65 3.1761 no . 1_655
H68B H13 3.5467 no . .
H68B H64 2.8102 no . 1_655
H68B H65 2.4594 no . 1_655
H68C S4 3.5044 no . 3_566
H68C C65 3.3735 no . 1_655
H68C C68 3.3038 no . 3_566
H68C H64 3.4633 no . 1_655
H68C H65 2.6201 no . 1_655
H68C H68A 3.0929 no . 3_566
H68C H68C 2.8048 no . 3_566

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

#==============================================================================
# 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        
'2,3-bis(5-methyl-2-phenylthiazol-4-yl)-1-phenylphosphindole 1-oxide'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/Dichloromethane'
_chemical_properties_physical    Photo-sensitive
####################################################################### 
# 
# 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_rac-BPPS-2PTA
_database_code_depnum_ccdc_archive 'CCDC 1445543'
_audit_update_record             
;
2016-01-06 deposited with the CCDC.
2016-10-10 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C36 H28 N3 P S3'
_chemical_formula_moiety         'C34 H25 N2 P S3, C2 H3 N'
_chemical_formula_weight         629.79
_chemical_melting_point          ?

#==============================================================================
# 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_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.0101(2)
_cell_length_b                   11.0471(2)
_cell_length_c                   14.5019(3)
_cell_angle_alpha                86.1262(7)
_cell_angle_beta                 83.4645(7)
_cell_angle_gamma                81.5450(7)
_cell_volume                     1573.81(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21314
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656.00
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            27280
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# 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).
;
_reflns_number_total             7207
_reflns_number_gt                6074
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0959
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7207
_refine_ls_number_parameters     391
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0515P)²+0.6206P] 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         0.54
_refine_diff_density_min         -0.33
_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 0.0033 0.0016
;
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 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36790(4) 0.21303(4) -0.00461(3) 0.02722(11) Uani 1 2 d . . .
S2 S -0.10135(4) 0.48608(4) 0.11965(3) 0.02479(10) Uani 1 2 d . . .
S3 S -0.14734(5) 0.13363(4) 0.44105(3) 0.03073(11) Uani 1 2 d . . .
P1 P 0.35963(4) 0.20718(4) 0.13026(3) 0.01991(10) Uani 1 2 d . . .
N1 N 0.14701(14) 0.44170(12) 0.15280(9) 0.0219(3) Uani 1 2 d . . .
N2 N 0.00485(15) -0.00041(13) 0.32254(9) 0.0249(3) Uani 1 2 d . . .
N3 N 0.3346(3) 0.60878(19) 0.47637(14) 0.0591(6) Uani 1 2 d . . .
C1 C 0.18964(16) 0.22416(14) 0.19259(11) 0.0204(3) Uani 1 2 d . . .
C2 C 0.17563(16) 0.12658(14) 0.25316(11) 0.0210(3) Uani 1 2 d . . .
C3 C 0.29846(17) 0.03221(14) 0.25243(11) 0.0221(3) Uani 1 2 d . . .
C4 C 0.31555(18) -0.07619(15) 0.30780(12) 0.0265(3) Uani 1 2 d . . .
C5 C 0.44018(19) -0.15149(16) 0.29871(13) 0.0305(4) Uani 1 2 d . . .
C6 C 0.54704(19) -0.12128(16) 0.23636(13) 0.0316(4) Uani 1 2 d . . .
C7 C 0.53105(18) -0.01356(16) 0.18015(12) 0.0280(4) Uani 1 2 d . . .
C8 C 0.40739(17) 0.06147(14) 0.18901(11) 0.0224(3) Uani 1 2 d . . .
C9 C 0.45335(16) 0.31316(15) 0.17698(11) 0.0220(3) Uani 1 2 d . . .
C10 C 0.48067(19) 0.30014(17) 0.26909(12) 0.0309(4) Uani 1 2 d . . .
C11 C 0.5448(2) 0.38497(19) 0.30634(13) 0.0361(4) Uani 1 2 d . . .
C12 C 0.58132(19) 0.48474(17) 0.25108(14) 0.0337(4) Uani 1 2 d . . .
C13 C 0.55540(18) 0.49865(17) 0.15905(14) 0.0316(4) Uani 1 2 d . . .
C14 C 0.49188(17) 0.41254(16) 0.12150(12) 0.0268(3) Uani 1 2 d . . .
C15 C 0.09409(16) 0.33180(14) 0.16810(11) 0.0206(3) Uani 1 2 d . . .
C16 C 0.05576(16) 0.53099(14) 0.12788(11) 0.0213(3) Uani 1 2 d . . .
C17 C -0.03948(16) 0.33696(15) 0.15284(11) 0.0226(3) Uani 1 2 d . . .
C18 C 0.08125(17) 0.65845(14) 0.10888(11) 0.0228(3) Uani 1 2 d . . .
C19 C 0.21497(18) 0.68497(16) 0.09851(13) 0.0288(4) Uani 1 2 d . . .
C20 C 0.2410(2) 0.80541(17) 0.08526(13) 0.0327(4) Uani 1 2 d . . .
C21 C 0.1342(2) 0.90018(16) 0.08140(13) 0.0332(4) Uani 1 2 d . . .
C22 C 0.0023(2) 0.87498(17) 0.08962(14) 0.0357(4) Uani 1 2 d . . .
C23 C -0.02499(19) 0.75473(16) 0.10300(13) 0.0298(4) Uani 1 2 d . . .
C24 C -0.12632(18) 0.23704(16) 0.15718(13) 0.0289(4) Uani 1 2 d . . .
C25 C 0.05436(17) 0.11061(15) 0.31863(11) 0.0226(3) Uani 1 2 d . . .
C26 C -0.10114(18) -0.00116(16) 0.38342(12) 0.0269(3) Uani 1 2 d . . .
C27 C -0.01353(18) 0.19547(16) 0.37834(11) 0.0261(3) Uani 1 2 d . . .
C28 C -0.17550(19) -0.10735(17) 0.40310(12) 0.0313(4) Uani 1 2 d . . .
C29 C -0.1292(2) -0.21373(17) 0.35531(15) 0.0369(4) Uani 1 2 d . . .
C30 C -0.1966(2) -0.31596(19) 0.37335(18) 0.0479(6) Uani 1 2 d . . .
C31 C -0.3098(3) -0.3120(2) 0.43770(17) 0.0530(7) Uani 1 2 d . . .
C32 C -0.3571(3) -0.2069(3) 0.48381(14) 0.0532(7) Uani 1 2 d . . .
C33 C -0.2901(2) -0.1042(2) 0.46766(13) 0.0440(5) Uani 1 2 d . . .
C34 C 0.0152(2) 0.32034(17) 0.39480(13) 0.0341(4) Uani 1 2 d . . .
C35 C 0.2826(2) 0.59992(17) 0.41223(14) 0.0372(4) Uani 1 2 d . . .
C36 C 0.2175(2) 0.5915(2) 0.32890(16) 0.0471(5) Uani 1 2 d . . .
H4 H 0.24329 -0.09822 0.35098 0.0318 Uiso 1 2 calc R . .
H5 H 0.45221 -0.22539 0.33619 0.0365 Uiso 1 2 calc R . .
H6 H 0.63132 -0.17392 0.23183 0.0379 Uiso 1 2 calc R . .
H7 H 0.60348 0.00771 0.1368 0.0335 Uiso 1 2 calc R . .
H10 H 0.45492 0.23208 0.30698 0.0370 Uiso 1 2 calc R . .
H11 H 0.56387 0.37505 0.36932 0.0433 Uiso 1 2 calc R . .
H12 H 0.6244 0.54391 0.27662 0.0404 Uiso 1 2 calc R . .
H13 H 0.58099 0.56704 0.12149 0.0380 Uiso 1 2 calc R . .
H14 H 0.47483 0.42153 0.0581 0.0322 Uiso 1 2 calc R . .
H19 H 0.28843 0.62008 0.10055 0.0345 Uiso 1 2 calc R . .
H20 H 0.33187 0.82272 0.07886 0.0392 Uiso 1 2 calc R . .
H21 H 0.15186 0.98261 0.07309 0.0398 Uiso 1 2 calc R . .
H22 H -0.07049 0.94025 0.08612 0.0429 Uiso 1 2 calc R . .
H23 H -0.11611 0.7382 0.10814 0.0357 Uiso 1 2 calc R . .
H24A H -0.18602 0.23922 0.21567 0.0347 Uiso 1 2 calc R . .
H24B H -0.06833 0.15752 0.15392 0.0347 Uiso 1 2 calc R . .
H24C H -0.1815 0.24893 0.10478 0.0347 Uiso 1 2 calc R . .
H29 H -0.05185 -0.21638 0.31059 0.0443 Uiso 1 2 calc R . .
H30 H -0.16461 -0.38855 0.34131 0.0575 Uiso 1 2 calc R . .
H31 H -0.35517 -0.38197 0.45013 0.0636 Uiso 1 2 calc R . .
H32 H -0.43611 -0.20419 0.52706 0.0639 Uiso 1 2 calc R . .
H33 H -0.3225 -0.03234 0.50053 0.0528 Uiso 1 2 calc R . .
H34A H 0.10724 0.33015 0.36718 0.0410 Uiso 1 2 calc R . .
H34B H 0.00786 0.33107 0.46181 0.0410 Uiso 1 2 calc R . .
H34C H -0.05057 0.38195 0.36625 0.0410 Uiso 1 2 calc R . .
H36A H 0.22104 0.66723 0.28994 0.0566 Uiso 1 2 calc R . .
H36B H 0.12261 0.57974 0.3462 0.0566 Uiso 1 2 calc R . .
H36C H 0.26503 0.52187 0.29426 0.0566 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
S1 P1 1.9453(6) yes . .
S2 C16 1.7361(17) yes . .
S2 C17 1.7291(16) yes . .
S3 C26 1.7341(18) yes . .
S3 C27 1.7308(18) yes . .
P1 C1 1.8239(16) yes . .
P1 C8 1.7963(16) yes . .
P1 C9 1.8124(19) yes . .
N1 C15 1.389(2) yes . .
N1 C16 1.304(2) yes . .
N2 C25 1.384(2) yes . .
N2 C26 1.301(2) yes . .
N3 C35 1.133(3) yes . .
C1 C2 1.357(2) yes . .
C1 C15 1.463(2) yes . .
C2 C3 1.490(2) yes . .
C2 C25 1.478(2) yes . .
C3 C4 1.396(2) yes . .
C3 C8 1.405(2) yes . .
C4 C5 1.392(2) yes . .
C5 C6 1.385(3) yes . .
C6 C7 1.396(2) yes . .
C7 C8 1.383(2) yes . .
C9 C10 1.388(2) yes . .
C9 C14 1.391(2) yes . .
C10 C11 1.381(3) yes . .
C11 C12 1.387(3) yes . .
C12 C13 1.383(3) yes . .
C13 C14 1.390(3) yes . .
C15 C17 1.372(2) yes . .
C16 C18 1.470(2) yes . .
C17 C24 1.496(3) yes . .
C18 C19 1.401(3) yes . .
C18 C23 1.395(2) yes . .
C19 C20 1.390(3) yes . .
C20 C21 1.385(3) yes . .
C21 C22 1.380(3) yes . .
C22 C23 1.392(3) yes . .
C25 C27 1.371(2) yes . .
C26 C28 1.475(3) yes . .
C27 C34 1.490(3) yes . .
C28 C29 1.397(3) yes . .
C28 C33 1.394(3) yes . .
C29 C30 1.394(3) yes . .
C30 C31 1.381(3) yes . .
C31 C32 1.375(4) yes . .
C32 C33 1.394(4) yes . .
C35 C36 1.451(3) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C16 S2 C17 90.46(8) yes . . .
C26 S3 C27 90.13(8) yes . . .
S1 P1 C1 115.80(6) yes . . .
S1 P1 C8 117.77(6) yes . . .
S1 P1 C9 115.23(6) yes . . .
C1 P1 C8 92.32(7) yes . . .
C1 P1 C9 107.35(7) yes . . .
C8 P1 C9 105.63(8) yes . . .
C15 N1 C16 111.52(14) yes . . .
C25 N2 C26 111.09(14) yes . . .
P1 C1 C2 110.26(11) yes . . .
P1 C1 C15 117.79(11) yes . . .
C2 C1 C15 131.90(14) yes . . .
C1 C2 C3 114.25(14) yes . . .
C1 C2 C25 125.84(14) yes . . .
C3 C2 C25 119.88(13) yes . . .
C2 C3 C4 127.42(15) yes . . .
C2 C3 C8 113.63(13) yes . . .
C4 C3 C8 118.94(14) yes . . .
C3 C4 C5 118.93(16) yes . . .
C4 C5 C6 121.59(16) yes . . .
C5 C6 C7 120.07(16) yes . . .
C6 C7 C8 118.49(16) yes . . .
P1 C8 C3 109.53(11) yes . . .
P1 C8 C7 128.45(13) yes . . .
C3 C8 C7 121.98(14) yes . . .
P1 C9 C10 120.68(13) yes . . .
P1 C9 C14 119.72(13) yes . . .
C10 C9 C14 119.50(17) yes . . .
C9 C10 C11 120.77(17) yes . . .
C10 C11 C12 119.48(18) yes . . .
C11 C12 C13 120.43(19) yes . . .
C12 C13 C14 119.98(17) yes . . .
C9 C14 C13 119.84(17) yes . . .
N1 C15 C1 116.08(14) yes . . .
N1 C15 C17 115.57(14) yes . . .
C1 C15 C17 128.23(15) yes . . .
S2 C16 N1 113.71(12) yes . . .
S2 C16 C18 122.40(12) yes . . .
N1 C16 C18 123.89(15) yes . . .
S2 C17 C15 108.73(12) yes . . .
S2 C17 C24 121.05(12) yes . . .
C15 C17 C24 130.16(15) yes . . .
C16 C18 C19 119.60(14) yes . . .
C16 C18 C23 121.54(16) yes . . .
C19 C18 C23 118.84(15) yes . . .
C18 C19 C20 120.53(15) yes . . .
C19 C20 C21 119.91(18) yes . . .
C20 C21 C22 120.05(17) yes . . .
C21 C22 C23 120.55(17) yes . . .
C18 C23 C22 120.08(18) yes . . .
N2 C25 C2 118.08(14) yes . . .
N2 C25 C27 115.98(15) yes . . .
C2 C25 C27 125.93(16) yes . . .
S3 C26 N2 114.21(14) yes . . .
S3 C26 C28 122.41(13) yes . . .
N2 C26 C28 123.38(16) yes . . .
S3 C27 C25 108.59(14) yes . . .
S3 C27 C34 121.42(12) yes . . .
C25 C27 C34 129.97(16) yes . . .
C26 C28 C29 118.72(16) yes . . .
C26 C28 C33 121.84(18) yes . . .
C29 C28 C33 119.4(2) yes . . .
C28 C29 C30 119.92(19) yes . . .
C29 C30 C31 120.2(2) yes . . .
C30 C31 C32 120.2(2) yes . . .
C31 C32 C33 120.6(2) yes . . .
C28 C33 C32 119.7(2) yes . . .
N3 C35 C36 178.4(2) yes . . .
C3 C4 H4 120.538 no . . .
C5 C4 H4 120.533 no . . .
C4 C5 H5 119.206 no . . .
C6 C5 H5 119.199 no . . .
C5 C6 H6 119.961 no . . .
C7 C6 H6 119.971 no . . .
C6 C7 H7 120.749 no . . .
C8 C7 H7 120.761 no . . .
C9 C10 H10 119.621 no . . .
C11 C10 H10 119.608 no . . .
C10 C11 H11 120.266 no . . .
C12 C11 H11 120.258 no . . .
C11 C12 H12 119.784 no . . .
C13 C12 H12 119.789 no . . .
C12 C13 H13 120.009 no . . .
C14 C13 H13 120.015 no . . .
C9 C14 H14 120.086 no . . .
C13 C14 H14 120.074 no . . .
C18 C19 H19 119.731 no . . .
C20 C19 H19 119.738 no . . .
C19 C20 H20 120.047 no . . .
C21 C20 H20 120.041 no . . .
C20 C21 H21 119.969 no . . .
C22 C21 H21 119.977 no . . .
C21 C22 H22 119.730 no . . .
C23 C22 H22 119.723 no . . .
C18 C23 H23 119.954 no . . .
C22 C23 H23 119.963 no . . .
C17 C24 H24A 109.477 no . . .
C17 C24 H24B 109.474 no . . .
C17 C24 H24C 109.467 no . . .
H24A C24 H24B 109.469 no . . .
H24A C24 H24C 109.472 no . . .
H24B C24 H24C 109.469 no . . .
C28 C29 H29 120.039 no . . .
C30 C29 H29 120.040 no . . .
C29 C30 H30 119.924 no . . .
C31 C30 H30 119.926 no . . .
C30 C31 H31 119.924 no . . .
C32 C31 H31 119.925 no . . .
C31 C32 H32 119.701 no . . .
C33 C32 H32 119.709 no . . .
C28 C33 H33 120.130 no . . .
C32 C33 H33 120.130 no . . .
C27 C34 H34A 109.472 no . . .
C27 C34 H34B 109.471 no . . .
C27 C34 H34C 109.476 no . . .
H34A C34 H34B 109.470 no . . .
H34A C34 H34C 109.473 no . . .
H34B C34 H34C 109.465 no . . .
C35 C36 H36A 109.472 no . . .
C35 C36 H36B 109.472 no . . .
C35 C36 H36C 109.472 no . . .
H36A C36 H36B 109.475 no . . .
H36A C36 H36C 109.467 no . . .
H36B C36 H36C 109.470 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C16 S2 C17 C15 0.29(10) no . . . .
C16 S2 C17 C24 -177.18(11) no . . . .
C17 S2 C16 N1 0.38(11) no . . . .
C17 S2 C16 C18 -179.21(12) no . . . .
C26 S3 C27 C25 0.54(11) no . . . .
C26 S3 C27 C34 -177.92(13) no . . . .
C27 S3 C26 N2 -0.05(13) no . . . .
C27 S3 C26 C28 179.30(13) no . . . .
S1 P1 C1 C2 123.48(9) no . . . .
S1 P1 C1 C15 -54.20(12) no . . . .
S1 P1 C8 C3 -121.78(8) no . . . .
S1 P1 C8 C7 60.66(16) no . . . .
S1 P1 C9 C10 -165.69(8) no . . . .
S1 P1 C9 C14 17.87(12) no . . . .
C1 P1 C8 C3 -0.88(11) no . . . .
C1 P1 C8 C7 -178.44(14) no . . . .
C8 P1 C1 C2 0.97(12) no . . . .
C8 P1 C1 C15 -176.71(12) no . . . .
C1 P1 C9 C10 63.67(12) no . . . .
C1 P1 C9 C14 -112.77(11) no . . . .
C9 P1 C1 C2 -106.19(11) no . . . .
C9 P1 C1 C15 76.12(12) no . . . .
C8 P1 C9 C10 -33.88(12) no . . . .
C8 P1 C9 C14 149.68(10) no . . . .
C9 P1 C8 C3 107.87(11) no . . . .
C9 P1 C8 C7 -69.69(15) no . . . .
C15 N1 C16 S2 -0.93(17) no . . . .
C15 N1 C16 C18 178.65(12) no . . . .
C16 N1 C15 C1 177.47(12) no . . . .
C16 N1 C15 C17 1.20(18) no . . . .
C25 N2 C26 S3 -0.46(19) no . . . .
C25 N2 C26 C28 -179.80(14) no . . . .
C26 N2 C25 C2 179.60(13) no . . . .
C26 N2 C25 C27 0.9(2) no . . . .
P1 C1 C2 C3 -0.80(18) no . . . .
P1 C1 C2 C25 177.12(11) no . . . .
P1 C1 C15 N1 -41.24(18) no . . . .
P1 C1 C15 C17 134.47(13) no . . . .
C2 C1 C15 N1 141.68(18) no . . . .
C2 C1 C15 C17 -42.6(3) no . . . .
C15 C1 C2 C3 176.44(16) no . . . .
C15 C1 C2 C25 -5.6(3) no . . . .
C1 C2 C3 C4 178.66(15) no . . . .
C1 C2 C3 C8 0.1(2) no . . . .
C1 C2 C25 N2 132.07(17) no . . . .
C1 C2 C25 C27 -49.4(3) no . . . .
C3 C2 C25 N2 -50.1(2) no . . . .
C3 C2 C25 C27 128.42(16) no . . . .
C25 C2 C3 C4 0.6(3) no . . . .
C25 C2 C3 C8 -177.92(14) no . . . .
C2 C3 C4 C5 -178.13(15) no . . . .
C2 C3 C8 P1 0.60(19) no . . . .
C2 C3 C8 C7 178.34(14) no . . . .
C4 C3 C8 P1 -178.05(14) no . . . .
C4 C3 C8 C7 -0.3(3) no . . . .
C8 C3 C4 C5 0.3(3) no . . . .
C3 C4 C5 C6 0.1(3) no . . . .
C4 C5 C6 C7 -0.5(3) no . . . .
C5 C6 C7 C8 0.5(3) no . . . .
C6 C7 C8 P1 177.19(15) no . . . .
C6 C7 C8 C3 -0.1(3) no . . . .
P1 C9 C10 C11 -176.07(10) no . . . .
P1 C9 C14 C13 175.53(9) no . . . .
C10 C9 C14 C13 -0.9(2) no . . . .
C14 C9 C10 C11 0.4(2) no . . . .
C9 C10 C11 C12 0.5(3) no . . . .
C10 C11 C12 C13 -0.8(3) no . . . .
C11 C12 C13 C14 0.3(3) no . . . .
C12 C13 C14 C9 0.6(2) no . . . .
N1 C15 C17 S2 -0.89(18) no . . . .
N1 C15 C17 C24 176.27(13) no . . . .
C1 C15 C17 S2 -176.62(14) no . . . .
C1 C15 C17 C24 0.5(3) no . . . .
S2 C16 C18 C19 -167.35(10) no . . . .
S2 C16 C18 C23 14.2(2) no . . . .
N1 C16 C18 C19 13.1(2) no . . . .
N1 C16 C18 C23 -165.37(14) no . . . .
C16 C18 C19 C20 -176.69(14) no . . . .
C16 C18 C23 C22 176.73(14) no . . . .
C19 C18 C23 C22 -1.8(2) no . . . .
C23 C18 C19 C20 1.8(3) no . . . .
C18 C19 C20 C21 -0.6(3) no . . . .
C19 C20 C21 C22 -0.7(3) no . . . .
C20 C21 C22 C23 0.8(3) no . . . .
C21 C22 C23 C18 0.5(3) no . . . .
N2 C25 C27 S3 -0.93(19) no . . . .
N2 C25 C27 C34 177.35(14) no . . . .
C2 C25 C27 S3 -179.49(13) no . . . .
C2 C25 C27 C34 -1.2(3) no . . . .
S3 C26 C28 C29 -178.23(11) no . . . .
S3 C26 C28 C33 1.9(2) no . . . .
N2 C26 C28 C29 1.1(3) no . . . .
N2 C26 C28 C33 -178.85(15) no . . . .
C26 C28 C29 C30 179.25(15) no . . . .
C26 C28 C33 C32 179.93(15) no . . . .
C29 C28 C33 C32 0.0(3) no . . . .
C33 C28 C29 C30 -0.8(3) no . . . .
C28 C29 C30 C31 0.6(3) no . . . .
C29 C30 C31 C32 0.4(4) no . . . .
C30 C31 C32 C33 -1.3(4) no . . . .
C31 C32 C33 C28 1.0(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 C14 3.407(2) no . .
S2 C23 3.1589(19) no . .
S3 C33 3.152(3) no . .
P1 N1 3.1118(13) no . .
N1 C9 3.231(2) no . .
N1 C14 3.401(2) no . .
N1 C19 2.904(2) no . .
N2 C3 3.063(2) no . .
N2 C4 3.087(2) no . .
N2 C29 2.866(3) no . .
C1 C10 3.465(3) no . .
C1 C16 3.562(2) no . .
C1 C24 3.243(2) no . .
C1 C27 3.212(2) no . .
C1 C34 3.389(2) no . .
C2 C17 3.307(2) no . .
C2 C24 3.494(2) no . .
C2 C26 3.582(2) no . .
C2 C34 3.196(2) no . .
C3 C6 2.793(2) no . .
C4 C7 2.813(2) no . .
C4 C25 3.079(2) no . .
C5 C8 2.749(2) no . .
C7 C9 3.577(2) no . .
C8 C10 3.165(3) no . .
C9 C12 2.773(3) no . .
C9 C15 3.588(2) no . .
C10 C13 2.766(3) no . .
C11 C14 2.779(3) no . .
C15 C25 3.203(2) no . .
C15 C27 3.440(2) no . .
C15 C34 3.291(2) no . .
C17 C25 3.453(2) no . .
C17 C27 3.548(2) no . .
C18 C21 2.792(2) no . .
C19 C22 2.769(2) no . .
C20 C23 2.780(3) no . .
C24 C25 3.238(2) no . .
C24 C27 3.499(3) no . .
C28 C31 2.785(3) no . .
C29 C32 2.772(3) no . .
C30 C33 2.778(3) no . .
S1 C6 3.5500(19) no . 2_655
S1 C7 3.4461(18) no . 2_655
S2 C12 3.5150(19) no . 1_455
S2 C13 3.4022(18) no . 1_455
S2 C16 3.5809(16) no . 2_565
S3 N3 3.380(2) no . 2_566
N1 C36 3.329(3) no . .
N3 S3 3.380(2) no . 2_566
N3 C11 3.508(3) no . 2_666
N3 C31 3.462(3) no . 2_556
C5 C31 3.582(3) no . 1_655
C5 C32 3.514(3) no . 1_655
C5 C35 3.580(3) no . 1_545
C6 S1 3.5500(19) no . 2_655
C7 S1 3.4461(18) no . 2_655
C11 N3 3.508(3) no . 2_666
C11 C35 3.554(3) no . .
C12 S2 3.5150(19) no . 1_655
C13 S2 3.4022(18) no . 1_655
C16 S2 3.5809(16) no . 2_565
C19 C36 3.431(3) no . .
C31 N3 3.462(3) no . 2_556
C31 C5 3.582(3) no . 1_455
C32 C5 3.514(3) no . 1_455
C35 C5 3.580(3) no . 1_565
C35 C11 3.554(3) no . .
C36 N1 3.329(3) no . .
C36 C19 3.431(3) no . .
S1 H14 2.9168 no . .
S2 H23 2.7620 no . .
S2 H24A 3.1610 no . .
S2 H24C 2.8788 no . .
S3 H24A 3.4400 no . .
S3 H33 2.7509 no . .
S3 H34B 2.9074 no . .
S3 H34C 3.1274 no . .
P1 H7 3.0440 no . .
P1 H10 2.8779 no . .
P1 H14 2.8680 no . .
N1 H14 3.3918 no . .
N1 H19 2.6145 no . .
N1 H34A 3.2691 no . .
N1 H34C 3.5557 no . .
N2 H4 2.5377 no . .
N2 H24A 3.4194 no . .
N2 H24B 3.0026 no . .
N2 H29 2.5536 no . .
N3 H36A 3.0442 no . .
N3 H36B 3.0601 no . .
N3 H36C 3.0561 no . .
C1 H10 3.3018 no . .
C1 H24B 2.9102 no . .
C1 H34A 2.8466 no . .
C2 H4 2.8083 no . .
C2 H10 3.3707 no . .
C2 H24B 2.9394 no . .
C2 H34A 2.8376 no . .
C3 H5 3.2577 no . .
C3 H7 3.2955 no . .
C3 H10 3.0804 no . .
C4 H6 3.2764 no . .
C5 H7 3.2698 no . .
C6 H4 3.2790 no . .
C7 H5 3.2620 no . .
C7 H10 3.3278 no . .
C8 H4 3.2774 no . .
C8 H6 3.2491 no . .
C8 H10 2.7550 no . .
C9 H7 3.5439 no . .
C9 H11 3.2641 no . .
C9 H13 3.2651 no . .
C10 H12 3.2479 no . .
C10 H14 3.2599 no . .
C11 H13 3.2599 no . .
C12 H10 3.2478 no . .
C12 H14 3.2585 no . .
C13 H11 3.2607 no . .
C13 H19 2.9948 no . .
C14 H10 3.2576 no . .
C14 H12 3.2577 no . .
C14 H19 2.8583 no . .
C15 H24A 3.1131 no . .
C15 H24B 2.7281 no . .
C15 H24C 3.2748 no . .
C15 H34A 2.9037 no . .
C15 H34C 3.1134 no . .
C16 H19 2.6385 no . .
C16 H23 2.6734 no . .
C17 H34A 3.5776 no . .
C17 H34C 3.1545 no . .
C18 H20 3.2802 no . .
C18 H22 3.2699 no . .
C19 H21 3.2595 no . .
C19 H23 3.2683 no . .
C20 H22 3.2508 no . .
C21 H19 3.2575 no . .
C21 H23 3.2612 no . .
C22 H20 3.2519 no . .
C23 H19 3.2659 no . .
C23 H21 3.2631 no . .
C25 H4 2.8092 no . .
C25 H24A 3.0925 no . .
C25 H24B 2.7921 no . .
C25 H34A 2.7113 no . .
C25 H34B 3.2541 no . .
C25 H34C 3.1231 no . .
C26 H4 3.4453 no . .
C26 H24A 3.5533 no . .
C26 H29 2.6244 no . .
C26 H33 2.6836 no . .
C27 H24A 3.0508 no . .
C27 H24B 3.4245 no . .
C28 H30 3.2740 no . .
C28 H32 3.2672 no . .
C29 H31 3.2627 no . .
C29 H33 3.2706 no . .
C30 H32 3.2443 no . .
C31 H29 3.2615 no . .
C31 H33 3.2598 no . .
C32 H30 3.2448 no . .
C33 H29 3.2695 no . .
C33 H31 3.2612 no . .
H4 H5 2.3383 no . .
H4 H29 3.5223 no . .
H5 H6 2.3225 no . .
H6 H7 2.3563 no . .
H10 H11 2.3292 no . .
H10 H34A 3.5179 no . .
H11 H12 2.3371 no . .
H12 H13 2.3297 no . .
H13 H14 2.3415 no . .
H13 H19 2.9472 no . .
H13 H20 3.5528 no . .
H14 H19 2.7183 no . .
H19 H20 2.3365 no . .
H20 H21 2.3350 no . .
H21 H22 2.3253 no . .
H22 H23 2.3373 no . .
H24A H34C 3.2956 no . .
H29 H30 2.3436 no . .
H30 H31 2.3289 no . .
H31 H32 2.3196 no . .
H32 H33 2.3414 no . .
S1 H6 3.3511 no . 2_655
S1 H7 3.1630 no . 2_655
S1 H13 2.9410 no . 2_665
S1 H20 3.0527 no . 2_665
S1 H23 3.0414 no . 2_565
S2 H12 3.3741 no . 1_455
S2 H13 3.1717 no . 1_455
S2 H30 3.5401 no . 1_565
S3 H4 3.0762 no . 2_556
N1 H36A 3.5014 no . .
N1 H36B 3.2502 no . .
N1 H36C 2.7374 no . .
N3 H5 2.9087 no . 1_565
N3 H11 3.5116 no . .
N3 H11 2.5879 no . 2_666
N3 H31 3.1011 no . 1_665
N3 H31 2.6446 no . 2_556
N3 H32 3.4728 no . 1_665
N3 H34B 3.4219 no . 2_566
N3 H34C 3.4312 no . 2_566
C1 H21 3.3671 no . 1_545
C2 H21 3.1967 no . 1_545
C3 H20 3.4887 no . 1_545
C3 H21 3.2428 no . 1_545
C4 H20 3.5525 no . 1_545
C4 H33 3.1124 no . 2_556
C4 H36A 3.1527 no . 1_545
C5 H20 3.5245 no . 1_545
C5 H36A 3.1982 no . 1_545
C6 H20 3.4556 no . 1_545
C7 H20 3.3897 no . 1_545
C8 H20 3.3926 no . 1_545
C8 H21 3.4583 no . 1_545
C9 H36C 3.2069 no . .
C10 H24A 3.3177 no . 1_655
C10 H32 3.0785 no . 2_556
C10 H36C 3.0297 no . .
C11 H24A 3.1278 no . 1_655
C11 H32 3.2247 no . 2_556
C11 H36C 2.9990 no . .
C12 H5 3.5216 no . 1_565
C12 H24A 3.3321 no . 1_655
C12 H30 3.4917 no . 1_665
C12 H31 3.4889 no . 1_665
C12 H36C 3.1283 no . .
C13 H14 3.2479 no . 2_665
C13 H24C 3.5848 no . 1_655
C13 H36C 3.3031 no . .
C14 H14 3.0970 no . 2_665
C14 H24C 3.4866 no . 1_655
C14 H36C 3.3465 no . .
C16 H36A 3.5526 no . .
C16 H36B 3.4030 no . .
C16 H36C 3.3579 no . .
C18 H24C 3.2894 no . 2_565
C18 H29 3.3707 no . 1_565
C18 H36A 3.1261 no . .
C18 H36B 3.5477 no . .
C18 H36C 3.5566 no . .
C19 H24C 3.0329 no . 2_565
C19 H36A 2.7767 no . .
C19 H36C 3.3050 no . .
C20 H24C 3.0020 no . 2_565
C20 H36A 3.2439 no . .
C21 H22 2.9765 no . 2_575
C21 H24B 3.3945 no . 1_565
C21 H24C 3.2106 no . 2_565
C22 H21 3.1683 no . 2_575
C22 H22 3.2308 no . 2_575
C22 H24B 3.2720 no . 1_565
C22 H24B 3.5510 no . 2_565
C22 H24C 3.4186 no . 2_565
C22 H29 3.3030 no . 1_565
C23 H24C 3.4536 no . 2_565
C23 H29 3.0261 no . 1_565
C24 H22 3.4512 no . 1_545
C28 H6 3.4939 no . 1_455
C28 H34B 3.4112 no . 2_556
C29 H6 3.1158 no . 1_455
C29 H34B 3.1615 no . 2_556
C29 H36B 3.1385 no . 1_545
C30 H6 3.0357 no . 1_455
C30 H12 3.0422 no . 1_445
C30 H34B 3.1928 no . 2_556
C30 H34C 3.4442 no . 1_545
C30 H36B 3.2228 no . 1_545
C31 H5 2.9484 no . 1_455
C31 H6 3.3326 no . 1_455
C31 H12 3.0962 no . 1_445
C31 H34B 3.4755 no . 2_556
C32 H5 3.0615 no . 1_455
C32 H10 3.0872 no . 2_556
C32 H11 3.4447 no . 2_556
C32 H34A 3.5512 no . 2_556
C34 H30 3.5302 no . 1_565
C34 H36B 3.2132 no . .
C35 H4 3.3701 no . 1_565
C35 H5 2.8415 no . 1_565
C35 H11 3.4987 no . .
C35 H31 3.0783 no . 2_556
C35 H34B 3.2705 no . 2_566
C36 H4 3.5134 no . 1_565
C36 H5 3.3323 no . 1_565
C36 H19 3.3104 no . .
C36 H29 3.2015 no . 1_565
C36 H34A 3.2318 no . .
H4 S3 3.0762 no . 2_556
H4 C35 3.3701 no . 1_545
H4 C36 3.5134 no . 1_545
H4 H33 2.9139 no . 2_556
H4 H36A 2.8410 no . 1_545
H5 N3 2.9087 no . 1_545
H5 C12 3.5216 no . 1_545
H5 C31 2.9484 no . 1_655
H5 C32 3.0615 no . 1_655
H5 C35 2.8415 no . 1_545
H5 C36 3.3323 no . 1_545
H5 H12 2.9798 no . 1_545
H5 H31 2.9662 no . 1_655
H5 H32 3.1361 no . 1_655
H5 H36A 2.9120 no . 1_545
H6 S1 3.3511 no . 2_655
H6 C28 3.4939 no . 1_655
H6 C29 3.1158 no . 1_655
H6 C30 3.0357 no . 1_655
H6 C31 3.3326 no . 1_655
H6 H12 3.1501 no . 1_545
H6 H13 3.4971 no . 1_545
H6 H23 3.0055 no . 1_645
H6 H29 3.4493 no . 1_655
H6 H30 3.3348 no . 1_655
H7 S1 3.1630 no . 2_655
H7 H20 3.5795 no . 2_665
H7 H22 3.2495 no . 1_645
H10 C32 3.0872 no . 2_556
H10 H32 2.3951 no . 2_556
H10 H36C 3.4794 no . .
H11 N3 3.5116 no . .
H11 N3 2.5879 no . 2_666
H11 C32 3.4447 no . 2_556
H11 C35 3.4987 no . .
H11 H24A 3.4003 no . 1_655
H11 H31 3.2428 no . 1_665
H11 H31 3.1561 no . 2_556
H11 H32 2.7102 no . 2_556
H11 H36C 3.4409 no . .
H12 S2 3.3741 no . 1_655
H12 C30 3.0422 no . 1_665
H12 C31 3.0962 no . 1_665
H12 H5 2.9798 no . 1_565
H12 H6 3.1501 no . 1_565
H12 H30 2.6280 no . 1_665
H12 H31 2.7365 no . 1_665
H13 S1 2.9410 no . 2_665
H13 S2 3.1717 no . 1_655
H13 H6 3.4971 no . 1_565
H13 H14 2.7161 no . 2_665
H14 C13 3.2479 no . 2_665
H14 C14 3.0970 no . 2_665
H14 H13 2.7161 no . 2_665
H14 H14 2.4017 no . 2_665
H14 H19 3.1148 no . 2_665
H19 C36 3.3104 no . .
H19 H14 3.1148 no . 2_665
H19 H24C 3.4342 no . 2_565
H19 H36A 2.8174 no . .
H19 H36C 2.9388 no . .
H20 S1 3.0527 no . 2_665
H20 C3 3.4887 no . 1_565
H20 C4 3.5525 no . 1_565
H20 C5 3.5245 no . 1_565
H20 C6 3.4556 no . 1_565
H20 C7 3.3897 no . 1_565
H20 C8 3.3926 no . 1_565
H20 H7 3.5795 no . 2_665
H20 H24C 3.3959 no . 2_565
H20 H36A 3.5536 no . .
H21 C1 3.3671 no . 1_565
H21 C2 3.1967 no . 1_565
H21 C3 3.2428 no . 1_565
H21 C8 3.4583 no . 1_565
H21 C22 3.1683 no . 2_575
H21 H22 2.5843 no . 2_575
H21 H24B 2.9037 no . 1_565
H22 C21 2.9765 no . 2_575
H22 C22 3.2308 no . 2_575
H22 C24 3.4512 no . 1_565
H22 H7 3.2495 no . 1_465
H22 H21 2.5843 no . 2_575
H22 H22 3.0452 no . 2_575
H22 H24B 2.6584 no . 1_565
H22 H24C 3.4465 no . 1_565
H22 H29 3.5927 no . 1_565
H23 S1 3.0414 no . 2_565
H23 H6 3.0055 no . 1_465
H23 H29 3.1637 no . 1_565
H23 H30 3.5800 no . 1_565
H24A C10 3.3177 no . 1_455
H24A C11 3.1278 no . 1_455
H24A C12 3.3321 no . 1_455
H24A H11 3.4003 no . 1_455
H24B C21 3.3945 no . 1_545
H24B C22 3.2720 no . 1_545
H24B C22 3.5510 no . 2_565
H24B H21 2.9037 no . 1_545
H24B H22 2.6584 no . 1_545
H24C C13 3.5848 no . 1_455
H24C C14 3.4866 no . 1_455
H24C C18 3.2894 no . 2_565
H24C C19 3.0329 no . 2_565
H24C C20 3.0020 no . 2_565
H24C C21 3.2106 no . 2_565
H24C C22 3.4186 no . 2_565
H24C C23 3.4536 no . 2_565
H24C H19 3.4342 no . 2_565
H24C H20 3.3959 no . 2_565
H24C H22 3.4465 no . 1_545
H29 C18 3.3707 no . 1_545
H29 C22 3.3030 no . 1_545
H29 C23 3.0261 no . 1_545
H29 C36 3.2015 no . 1_545
H29 H6 3.4493 no . 1_455
H29 H22 3.5927 no . 1_545
H29 H23 3.1637 no . 1_545
H29 H34B 3.5064 no . 2_556
H29 H36A 2.8351 no . 1_545
H29 H36B 2.6983 no . 1_545
H30 S2 3.5401 no . 1_545
H30 C12 3.4917 no . 1_445
H30 C34 3.5302 no . 1_545
H30 H6 3.3348 no . 1_455
H30 H12 2.6280 no . 1_445
H30 H23 3.5800 no . 1_545
H30 H34B 3.5461 no . 2_556
H30 H34C 2.6421 no . 1_545
H30 H36B 2.8532 no . 1_545
H31 N3 3.1011 no . 1_445
H31 N3 2.6446 no . 2_556
H31 C12 3.4889 no . 1_445
H31 C35 3.0783 no . 2_556
H31 H5 2.9662 no . 1_455
H31 H11 3.2428 no . 1_445
H31 H11 3.1561 no . 2_556
H31 H12 2.7365 no . 1_445
H32 N3 3.4728 no . 1_445
H32 C10 3.0785 no . 2_556
H32 C11 3.2247 no . 2_556
H32 H5 3.1361 no . 1_455
H32 H10 2.3951 no . 2_556
H32 H11 2.7102 no . 2_556
H32 H33 3.3239 no . 2_456
H33 C4 3.1124 no . 2_556
H33 H4 2.9139 no . 2_556
H33 H32 3.3239 no . 2_456
H33 H33 3.5218 no . 2_456
H34A C32 3.5512 no . 2_556
H34A C36 3.2318 no . .
H34A H36B 2.7784 no . .
H34A H36C 2.8982 no . .
H34B N3 3.4219 no . 2_566
H34B C28 3.4112 no . 2_556
H34B C29 3.1615 no . 2_556
H34B C30 3.1928 no . 2_556
H34B C31 3.4755 no . 2_556
H34B C35 3.2705 no . 2_566
H34B H29 3.5064 no . 2_556
H34B H30 3.5461 no . 2_556
H34B H36B 3.3976 no . .
H34B H36B 3.0972 no . 2_566
H34C N3 3.4312 no . 2_566
H34C C30 3.4442 no . 1_565
H34C H30 2.6421 no . 1_565
H34C H36B 2.9626 no . .
H36A N1 3.5014 no . .
H36A C4 3.1527 no . 1_565
H36A C5 3.1982 no . 1_565
H36A C16 3.5526 no . .
H36A C18 3.1261 no . .
H36A C19 2.7767 no . .
H36A C20 3.2439 no . .
H36A H4 2.8410 no . 1_565
H36A H5 2.9120 no . 1_565
H36A H19 2.8174 no . .
H36A H20 3.5536 no . .
H36A H29 2.8351 no . 1_565
H36B N1 3.2502 no . .
H36B C16 3.4030 no . .
H36B C18 3.5477 no . .
H36B C29 3.1385 no . 1_565
H36B C30 3.2228 no . 1_565
H36B C34 3.2132 no . .
H36B H29 2.6983 no . 1_565
H36B H30 2.8532 no . 1_565
H36B H34A 2.7784 no . .
H36B H34B 3.3976 no . .
H36B H34B 3.0972 no . 2_566
H36B H34C 2.9626 no . .
H36C N1 2.7374 no . .
H36C C9 3.2069 no . .
H36C C10 3.0297 no . .
H36C C11 2.9990 no . .
H36C C12 3.1283 no . .
H36C C13 3.3031 no . .
H36C C14 3.3465 no . .
H36C C16 3.3579 no . .
H36C C18 3.5566 no . .
H36C C19 3.3050 no . .
H36C H10 3.4794 no . .
H36C H11 3.4409 no . .
H36C H19 2.9388 no . .
H36C H34A 2.8982 no . .

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

#==============================================================================
# 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        
'2,3-bis(5-methyl-2-phenylthiazol-4-yl)-1-phenylphosphindole 1-sulfide'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/dichloromethane'
_chemical_properties_physical    Photo-sensitive
