# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1857357'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H46 N2 O2 P2'
_chemical_formula_sum            'C21 H46 N2 O2 P2'
_chemical_formula_weight         420.54
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.3569(7)
_cell_length_b                   11.0026(4)
_cell_length_c                   12.2025(7)
_cell_angle_alpha                90
_cell_angle_beta                 114.816(4)
_cell_angle_gamma                90
_cell_volume                     1262.11(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11804
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      29.54
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.189
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.965

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 272 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_number            8381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.89
_diffrn_reflns_point_group_measured_fraction_max 0.895
_reflns_Friedel_fraction_full    0.794
_reflns_Friedel_fraction_max     0.802
_reflns_Friedel_coverage         0.736
_reflns_number_total             4933
_reflns_number_gt                4423
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4933
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.24(8)
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.053

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0631(3) 0.5296(2) 0.1851(2) 0.0187(5) Uani 1 1 d . . . . .
C2 C 0.1919(3) 0.6042(3) 0.1905(2) 0.0288(7) Uani 1 1 d . . . . .
H2A H 0.267738 0.548792 0.194109 0.043 Uiso 1 1 calc R U . . .
H2B H 0.162993 0.655174 0.118228 0.043 Uiso 1 1 calc R U . . .
H2C H 0.226832 0.655839 0.262546 0.043 Uiso 1 1 calc R U . . .
C3 C -0.0543(3) 0.6168(3) 0.1794(2) 0.0263(6) Uani 1 1 d . . . . .
H3A H -0.020809 0.665163 0.253711 0.039 Uiso 1 1 calc R U . . .
H3B H -0.078801 0.67106 0.109863 0.039 Uiso 1 1 calc R U . . .
H3C H -0.138557 0.570259 0.171159 0.039 Uiso 1 1 calc R U . . .
C4 C 0.0104(3) 0.4536(3) 0.0683(2) 0.0265(6) Uani 1 1 d . . . . .
H4A H 0.085663 0.397663 0.071903 0.04 Uiso 1 1 calc R U . . .
H4B H -0.073878 0.407074 0.060034 0.04 Uiso 1 1 calc R U . . .
H4C H -0.014123 0.507875 -0.001262 0.04 Uiso 1 1 calc R U . . .
C5 C -0.0123(3) 0.3573(2) 0.3512(2) 0.0173(5) Uani 1 1 d . . . . .
C6 C -0.1274(3) 0.3039(3) 0.2352(2) 0.0253(6) Uani 1 1 d . . . . .
H6A H -0.083713 0.246671 0.199264 0.038 Uiso 1 1 calc R U . . .
H6B H -0.198403 0.261235 0.254434 0.038 Uiso 1 1 calc R U . . .
H6C H -0.173611 0.369619 0.177916 0.038 Uiso 1 1 calc R U . . .
C7 C -0.0806(3) 0.4464(3) 0.4071(3) 0.0225(6) Uani 1 1 d . . . . .
H7A H -0.007179 0.480558 0.48119 0.034 Uiso 1 1 calc R U . . .
H7B H -0.126821 0.512051 0.349699 0.034 Uiso 1 1 calc R U . . .
H7C H -0.151613 0.403667 0.426217 0.034 Uiso 1 1 calc R U . . .
C8 C 0.0542(3) 0.2523(3) 0.4399(2) 0.0242(6) Uani 1 1 d . . . . .
H8A H 0.098322 0.194604 0.4048 0.036 Uiso 1 1 calc R U . . .
H8B H 0.126617 0.284481 0.515663 0.036 Uiso 1 1 calc R U . . .
H8C H -0.019908 0.210909 0.455891 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2132(3) 0.5285(2) 0.4466(2) 0.0151(5) Uani 1 1 d . . . . .
C10 C 0.2921(3) 0.4212(2) 0.8452(2) 0.0178(5) Uani 1 1 d . . . . .
H10 H 0.308252 0.340295 0.886102 0.021 Uiso 1 1 calc R U . . .
C11 C 0.1337(3) 0.4311(3) 0.7669(2) 0.0234(6) Uani 1 1 d . . . . .
H11A H 0.081974 0.429658 0.818105 0.035 Uiso 1 1 calc R U . . .
H11B H 0.11381 0.507443 0.721375 0.035 Uiso 1 1 calc R U . . .
H11C H 0.10312 0.362494 0.710455 0.035 Uiso 1 1 calc R U . . .
C12 C 0.3411(3) 0.5171(3) 0.9447(2) 0.0262(6) Uani 1 1 d . . . . .
H12A H 0.281767 0.512752 0.989474 0.039 Uiso 1 1 calc R U . . .
H12B H 0.440624 0.502077 0.999909 0.039 Uiso 1 1 calc R U . . .
H12C H 0.332429 0.597957 0.908656 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4779(3) 0.3214(2) 0.7928(2) 0.0173(5) Uani 1 1 d . . . . .
H13 H 0.52314 0.333469 0.73554 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4036(3) 0.1976(2) 0.7637(3) 0.0231(6) Uani 1 1 d . . . . .
H14A H 0.474401 0.133474 0.777768 0.035 Uiso 1 1 calc R U . . .
H14B H 0.354073 0.184125 0.815658 0.035 Uiso 1 1 calc R U . . .
H14C H 0.334585 0.196102 0.678878 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5960(3) 0.3242(3) 0.9191(2) 0.0239(6) Uani 1 1 d . . . . .
H15A H 0.66098 0.255978 0.929457 0.036 Uiso 1 1 calc R U . . .
H15B H 0.64846 0.400856 0.931494 0.036 Uiso 1 1 calc R U . . .
H15C H 0.55513 0.317546 0.978171 0.036 Uiso 1 1 calc R U . . .
C16 C 0.5801(3) 0.6935(2) 0.7349(2) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.666749 0.703144 0.71901 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6301(4) 0.6959(3) 0.8710(3) 0.0355(8) Uani 1 1 d . . . . .
H17A H 0.671965 0.775469 0.902282 0.053 Uiso 1 1 calc R U . . .
H17B H 0.549056 0.681464 0.8909 0.053 Uiso 1 1 calc R U . . .
H17C H 0.701723 0.63237 0.907763 0.053 Uiso 1 1 calc R U . . .
C18 C 0.5845(3) 0.5084(2) 0.6160(2) 0.0192(6) Uani 1 1 d . . . . .
H18 H 0.528826 0.432194 0.583565 0.023 Uiso 1 1 calc R U . . .
C19 C 0.4836(4) 0.8012(3) 0.6753(3) 0.0357(7) Uani 1 1 d . . . . .
H19A H 0.531452 0.876756 0.713364 0.054 Uiso 1 1 calc R U . . .
H19B H 0.462364 0.802835 0.589132 0.054 Uiso 1 1 calc R U . . .
H19C H 0.394731 0.793102 0.685073 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7375(3) 0.4710(3) 0.6974(3) 0.0272(6) Uani 1 1 d . . . . .
H20A H 0.778492 0.427601 0.64944 0.041 Uiso 1 1 calc R U . . .
H20B H 0.794223 0.543705 0.733104 0.041 Uiso 1 1 calc R U . . .
H20C H 0.737545 0.417742 0.76184 0.041 Uiso 1 1 calc R U . . .
C21 C 0.5815(3) 0.5813(3) 0.5082(2) 0.0253(6) Uani 1 1 d . . . . .
H21A H 0.628084 0.534615 0.466613 0.038 Uiso 1 1 calc R U . . .
H21B H 0.482597 0.59769 0.452247 0.038 Uiso 1 1 calc R U . . .
H21C H 0.631849 0.658442 0.536697 0.038 Uiso 1 1 calc R U . . .
O1 O 0.2853(2) 0.46459(16) 0.54838(15) 0.0153(4) Uani 1 1 d . . . . .
O2 O 0.2066(2) 0.63789(17) 0.44454(15) 0.0222(4) Uani 1 1 d . . . . .
P1 P 0.13552(7) 0.42153(6) 0.31598(5) 0.01449(15) Uani 1 1 d . . . . .
P2 P 0.35850(7) 0.54263(5) 0.68449(5) 0.01284(15) Uani 1 1 d . . . . .
N1 N 0.3778(2) 0.4228(2) 0.77365(17) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.5155(2) 0.57451(18) 0.68240(18) 0.0150(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.528(4) . ?
C1 C4 1.541(4) . ?
C1 C2 1.544(4) . ?
C1 P1 1.877(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C7 1.526(4) . ?
C5 C6 1.534(4) . ?
C5 C8 1.534(4) . ?
C5 P1 1.893(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O2 1.205(3) . ?
C9 O1 1.347(3) . ?
C9 P1 1.870(3) . ?
C10 N1 1.483(3) . ?
C10 C11 1.517(4) . ?
C10 C12 1.525(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N1 1.474(3) . ?
C13 C15 1.513(4) . ?
C13 C14 1.531(4) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N2 1.488(3) . ?
C16 C17 1.519(4) . ?
C16 C19 1.523(4) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 N2 1.477(3) . ?
C18 C21 1.530(4) . ?
C18 C20 1.532(4) . ?
C18 H18 1 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
O1 P2 1.7359(18) . ?
P2 N1 1.667(2) . ?
P2 N2 1.674(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C4 109.5(2) . . ?
C3 C1 C2 109.0(2) . . ?
C4 C1 C2 107.0(2) . . ?
C3 C1 P1 117.56(17) . . ?
C4 C1 P1 107.66(19) . . ?
C2 C1 P1 105.69(18) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C6 109.4(2) . . ?
C7 C5 C8 108.9(2) . . ?
C6 C5 C8 107.9(2) . . ?
C7 C5 P1 115.61(18) . . ?
C6 C5 P1 108.85(18) . . ?
C8 C5 P1 105.94(19) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 O1 123.0(2) . . ?
O2 C9 P1 127.61(19) . . ?
O1 C9 P1 109.34(18) . . ?
N1 C10 C11 112.58(19) . . ?
N1 C10 C12 112.3(2) . . ?
C11 C10 C12 111.3(2) . . ?
N1 C10 H10 106.7 . . ?
C11 C10 H10 106.7 . . ?
C12 C10 H10 106.7 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 111.1(2) . . ?
N1 C13 C14 112.6(2) . . ?
C15 C13 C14 111.6(2) . . ?
N1 C13 H13 107.1 . . ?
C15 C13 H13 107.1 . . ?
C14 C13 H13 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 111.8(2) . . ?
N2 C16 C19 113.1(2) . . ?
C17 C16 C19 111.3(3) . . ?
N2 C16 H16 106.7 . . ?
C17 C16 H16 106.7 . . ?
C19 C16 H16 106.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C21 111.9(2) . . ?
N2 C18 C20 112.5(2) . . ?
C21 C18 C20 109.9(2) . . ?
N2 C18 H18 107.4 . . ?
C21 C18 H18 107.4 . . ?
C20 C18 H18 107.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 O1 P2 118.31(16) . . ?
C9 P1 C1 101.66(12) . . ?
C9 P1 C5 98.12(11) . . ?
C1 P1 C5 110.93(12) . . ?
N1 P2 N2 108.94(11) . . ?
N1 P2 O1 96.76(10) . . ?
N2 P2 O1 97.23(10) . . ?
C13 N1 C10 116.9(2) . . ?
C13 N1 P2 125.86(16) . . ?
C10 N1 P2 117.12(17) . . ?
C18 N2 C16 115.8(2) . . ?
C18 N2 P2 126.99(17) . . ?
C16 N2 P2 116.25(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C9 O1 P2 5.9(3) . . . . ?
P1 C9 O1 P2 -176.00(13) . . . . ?
O2 C9 P1 C1 5.1(3) . . . . ?
O1 C9 P1 C1 -172.88(16) . . . . ?
O2 C9 P1 C5 -108.4(3) . . . . ?
O1 C9 P1 C5 73.67(18) . . . . ?
C3 C1 P1 C9 -62.5(2) . . . . ?
C4 C1 P1 C9 173.42(19) . . . . ?
C2 C1 P1 C9 59.4(2) . . . . ?
C3 C1 P1 C5 41.0(2) . . . . ?
C4 C1 P1 C5 -83.1(2) . . . . ?
C2 C1 P1 C5 162.85(18) . . . . ?
C7 C5 P1 C9 35.0(2) . . . . ?
C6 C5 P1 C9 158.5(2) . . . . ?
C8 C5 P1 C9 -85.68(18) . . . . ?
C7 C5 P1 C1 -70.9(2) . . . . ?
C6 C5 P1 C1 52.7(2) . . . . ?
C8 C5 P1 C1 168.47(17) . . . . ?
C9 O1 P2 N1 160.95(17) . . . . ?
C9 O1 P2 N2 -88.89(18) . . . . ?
C15 C13 N1 C10 -66.2(3) . . . . ?
C14 C13 N1 C10 59.8(3) . . . . ?
C15 C13 N1 P2 110.2(2) . . . . ?
C14 C13 N1 P2 -123.8(2) . . . . ?
C11 C10 N1 C13 -125.9(2) . . . . ?
C12 C10 N1 C13 107.5(3) . . . . ?
C11 C10 N1 P2 57.3(3) . . . . ?
C12 C10 N1 P2 -69.3(3) . . . . ?
N2 P2 N1 C13 -31.6(2) . . . . ?
O1 P2 N1 C13 68.4(2) . . . . ?
N2 P2 N1 C10 144.83(18) . . . . ?
O1 P2 N1 C10 -115.11(19) . . . . ?
C21 C18 N2 C16 -60.5(3) . . . . ?
C20 C18 N2 C16 63.9(3) . . . . ?
C21 C18 N2 P2 108.0(2) . . . . ?
C20 C18 N2 P2 -127.6(2) . . . . ?
C17 C16 N2 C18 -120.6(3) . . . . ?
C19 C16 N2 C18 112.9(3) . . . . ?
C17 C16 N2 P2 69.6(3) . . . . ?
C19 C16 N2 P2 -56.9(3) . . . . ?
N1 P2 N2 C18 76.2(2) . . . . ?
O1 P2 N2 C18 -23.5(2) . . . . ?
N1 P2 N2 C16 -115.31(18) . . . . ?
O1 P2 N2 C16 144.96(17) . . . . ?



# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857359'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C21 H46 N2 P2 S2'
_chemical_formula_sum            'C21 H46 N2 P2 S2'
_chemical_formula_weight         452.66
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7173(5)
_cell_length_b                   10.5593(6)
_cell_length_c                   12.6782(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.193(3)
_cell_angle_gamma                90
_cell_volume                     1318.80(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7958
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      29.50
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.14
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.93
_shelx_estimated_absorpt_T_max   0.946

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 220 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_number            12767
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         27.995
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.99
_reflns_Friedel_coverage         0.89
_reflns_number_total             6331
_reflns_number_gt                4781
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_cell_refinement       'X-Area Recipe 1.33.0.0 (STOE, 2015)'
_computing_data_reduction        'STOE X-Area'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0518P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6331
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1760 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(9)
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.073

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0560(4) 0.5299(4) 0.1618(3) 0.0206(9) Uani 1 1 d . . . . .
C2 C 0.1844(5) 0.5919(5) 0.1579(4) 0.0281(10) Uani 1 1 d . . . . .
H2A H 0.251145 0.526104 0.163164 0.042 Uiso 1 1 calc R U . . .
H2B H 0.160442 0.638252 0.085619 0.042 Uiso 1 1 calc R U . . .
H2C H 0.223291 0.650651 0.222482 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0468(5) 0.6333(5) 0.1535(4) 0.0331(11) Uani 1 1 d . . . . .
H3A H -0.010161 0.688057 0.221262 0.05 Uiso 1 1 calc R U . . .
H3B H -0.064758 0.683844 0.084252 0.05 Uiso 1 1 calc R U . . .
H3C H -0.131442 0.594392 0.14979 0.05 Uiso 1 1 calc R U . . .
C4 C -0.0006(5) 0.4433(5) 0.0557(3) 0.0328(12) Uani 1 1 d . . . . .
H4A H 0.065803 0.377097 0.061491 0.049 Uiso 1 1 calc R U . . .
H4B H -0.085242 0.404161 0.051835 0.049 Uiso 1 1 calc R U . . .
H4C H -0.018558 0.493613 -0.013703 0.049 Uiso 1 1 calc R U . . .
C5 C -0.0343(4) 0.3755(4) 0.3294(3) 0.0208(9) Uani 1 1 d . . . . .
C6 C -0.1528(5) 0.3340(5) 0.2210(4) 0.0339(12) Uani 1 1 d . . . . .
H6A H -0.12254 0.267558 0.182509 0.051 Uiso 1 1 calc R U . . .
H6B H -0.225898 0.301021 0.241409 0.051 Uiso 1 1 calc R U . . .
H6C H -0.186346 0.406594 0.169386 0.051 Uiso 1 1 calc R U . . .
C7 C -0.0802(5) 0.4789(5) 0.3902(4) 0.0283(10) Uani 1 1 d . . . . .
H7A H -0.003375 0.505107 0.45979 0.042 Uiso 1 1 calc R U . . .
H7B H -0.113543 0.551876 0.338921 0.042 Uiso 1 1 calc R U . . .
H7C H -0.153095 0.446303 0.410944 0.042 Uiso 1 1 calc R U . . .
C8 C 0.0124(5) 0.2595(4) 0.4079(4) 0.0300(11) Uani 1 1 d . . . . .
H8A H 0.08886 0.283048 0.478747 0.045 Uiso 1 1 calc R U . . .
H8B H -0.062738 0.228619 0.426615 0.045 Uiso 1 1 calc R U . . .
H8C H 0.040861 0.19255 0.368634 0.045 Uiso 1 1 calc R U . . .
C9 C 0.2136(4) 0.5228(4) 0.4154(3) 0.0162(8) Uani 1 1 d . . . . .
C10 C 0.2978(4) 0.4159(4) 0.8273(3) 0.0195(8) Uani 1 1 d . . . . .
H10 H 0.310207 0.332895 0.868212 0.023 Uiso 1 1 calc R U . . .
C11 C 0.1519(4) 0.4210(5) 0.7410(4) 0.0280(9) Uani 1 1 d . . . . .
H11A H 0.09068 0.418109 0.781459 0.042 Uiso 1 1 calc R U . . .
H11B H 0.136904 0.499693 0.696717 0.042 Uiso 1 1 calc R U . . .
H11C H 0.13378 0.348386 0.688851 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3263(5) 0.5192(4) 0.9173(4) 0.0299(11) Uani 1 1 d . . . . .
H12A H 0.259316 0.514411 0.951976 0.045 Uiso 1 1 calc R U . . .
H12B H 0.4176 0.507704 0.976819 0.045 Uiso 1 1 calc R U . . .
H12C H 0.320347 0.602228 0.880999 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4935(4) 0.3145(4) 0.7987(3) 0.0176(9) Uani 1 1 d . . . . .
H13 H 0.549428 0.328191 0.752533 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4250(5) 0.1858(4) 0.7635(4) 0.0275(10) Uani 1 1 d . . . . .
H14A H 0.494395 0.119447 0.783199 0.041 Uiso 1 1 calc R U . . .
H14B H 0.36531 0.170344 0.804068 0.041 Uiso 1 1 calc R U . . .
H14C H 0.371354 0.18506 0.680537 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5909(5) 0.3167(5) 0.9242(3) 0.0265(10) Uani 1 1 d . . . . .
H15A H 0.654166 0.245457 0.939743 0.04 Uiso 1 1 calc R U . . .
H15B H 0.64181 0.396443 0.94088 0.04 Uiso 1 1 calc R U . . .
H15C H 0.539328 0.30976 0.972944 0.04 Uiso 1 1 calc R U . . .
C16 C 0.5898(4) 0.7048(4) 0.7391(3) 0.0185(9) Uani 1 1 d . . . . .
H16 H 0.678493 0.717473 0.731751 0.022 Uiso 1 1 calc R U . . .
C17 C 0.4983(5) 0.8124(4) 0.6752(4) 0.0260(10) Uani 1 1 d . . . . .
H17A H 0.537477 0.892971 0.711581 0.039 Uiso 1 1 calc R U . . .
H17B H 0.489519 0.812615 0.595288 0.039 Uiso 1 1 calc R U . . .
H17C H 0.408497 0.801421 0.677324 0.039 Uiso 1 1 calc R U . . .
C18 C 0.6188(6) 0.7091(5) 0.8663(4) 0.0362(13) Uani 1 1 d . . . . .
H18A H 0.652351 0.793392 0.896532 0.054 Uiso 1 1 calc R U . . .
H18B H 0.535263 0.691138 0.877626 0.054 Uiso 1 1 calc R U . . .
H18C H 0.687651 0.645468 0.906769 0.054 Uiso 1 1 calc R U . . .
C19 C 0.6255(4) 0.5081(4) 0.6433(3) 0.0157(8) Uani 1 1 d . . . . .
H19 H 0.582013 0.423674 0.617215 0.019 Uiso 1 1 calc R U . . .
C20 C 0.6302(5) 0.5742(4) 0.5379(4) 0.0245(10) Uani 1 1 d . . . . .
H20A H 0.688309 0.525893 0.509162 0.037 Uiso 1 1 calc R U . . .
H20B H 0.538231 0.579277 0.478113 0.037 Uiso 1 1 calc R U . . .
H20C H 0.666955 0.659756 0.558866 0.037 Uiso 1 1 calc R U . . .
C21 C 0.7668(4) 0.4831(4) 0.7338(4) 0.0254(10) Uani 1 1 d . . . . .
H21A H 0.820413 0.436976 0.69909 0.038 Uiso 1 1 calc R U . . .
H21B H 0.811213 0.563846 0.764707 0.038 Uiso 1 1 calc R U . . .
H21C H 0.759795 0.432331 0.795955 0.038 Uiso 1 1 calc R U . . .
N1 N 0.3973(3) 0.4198(3) 0.7725(2) 0.0148(6) Uani 1 1 d . . . . .
N2 N 0.5385(3) 0.5778(3) 0.6900(3) 0.0149(7) Uani 1 1 d . . . . .
P1 P 0.11482(10) 0.42215(11) 0.29083(8) 0.0149(2) Uani 1 1 d . . . . .
P2 P 0.38307(10) 0.53846(9) 0.68019(8) 0.0128(2) Uani 1 1 d . . . . .
S1 S 0.31361(9) 0.42283(9) 0.52389(7) 0.0158(2) Uani 1 1 d . . . . .
S2 S 0.21485(12) 0.67749(10) 0.42762(9) 0.0236(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.525(6) . ?
C1 C4 1.539(6) . ?
C1 C2 1.542(6) . ?
C1 P1 1.885(4) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.523(6) . ?
C5 C7 1.526(6) . ?
C5 C8 1.533(6) . ?
C5 P1 1.911(4) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 S2 1.640(4) . ?
C9 S1 1.730(4) . ?
C9 P1 1.852(4) . ?
C10 N1 1.485(4) . ?
C10 C11 1.516(6) . ?
C10 C12 1.520(6) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N1 1.463(5) . ?
C13 C15 1.521(5) . ?
C13 C14 1.525(6) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N2 1.489(5) . ?
C16 C17 1.511(6) . ?
C16 C18 1.518(6) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 N2 1.481(5) . ?
C19 C21 1.520(6) . ?
C19 C20 1.525(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
N1 P2 1.680(3) . ?
N2 P2 1.674(3) . ?
P2 S1 2.1931(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C4 109.8(4) . . ?
C3 C1 C2 108.9(4) . . ?
C4 C1 C2 105.9(3) . . ?
C3 C1 P1 118.5(3) . . ?
C4 C1 P1 106.4(3) . . ?
C2 C1 P1 106.6(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 110.0(4) . . ?
C6 C5 C8 107.4(4) . . ?
C7 C5 C8 109.4(4) . . ?
C6 C5 P1 109.1(3) . . ?
C7 C5 P1 114.4(3) . . ?
C8 C5 P1 106.3(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 C9 S1 123.6(2) . . ?
S2 C9 P1 129.3(2) . . ?
S1 C9 P1 107.1(2) . . ?
N1 C10 C11 112.8(3) . . ?
N1 C10 C12 111.2(3) . . ?
C11 C10 C12 111.2(4) . . ?
N1 C10 H10 107.1 . . ?
C11 C10 H10 107.1 . . ?
C12 C10 H10 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 111.0(3) . . ?
N1 C13 C14 113.3(3) . . ?
C15 C13 C14 111.9(3) . . ?
N1 C13 H13 106.7 . . ?
C15 C13 H13 106.7 . . ?
C14 C13 H13 106.7 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 113.5(3) . . ?
N2 C16 C18 111.0(3) . . ?
C17 C16 C18 111.4(4) . . ?
N2 C16 H16 106.8 . . ?
C17 C16 H16 106.8 . . ?
C18 C16 H16 106.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C21 112.4(3) . . ?
N2 C19 C20 111.4(3) . . ?
C21 C19 C20 112.0(3) . . ?
N2 C19 H19 106.9 . . ?
C21 C19 H19 106.9 . . ?
C20 C19 H19 106.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 N1 C10 116.3(3) . . ?
C13 N1 P2 126.0(2) . . ?
C10 N1 P2 117.5(3) . . ?
C19 N2 C16 115.3(3) . . ?
C19 N2 P2 127.7(3) . . ?
C16 N2 P2 116.5(3) . . ?
C9 P1 C1 106.10(19) . . ?
C9 P1 C5 100.64(17) . . ?
C1 P1 C5 110.49(18) . . ?
N2 P2 N1 108.61(16) . . ?
N2 P2 S1 100.30(12) . . ?
N1 P2 S1 96.86(12) . . ?
C9 S1 P2 105.18(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C13 N1 C10 -67.2(4) . . . . ?
C14 C13 N1 C10 59.8(4) . . . . ?
C15 C13 N1 P2 117.0(3) . . . . ?
C14 C13 N1 P2 -116.1(3) . . . . ?
C11 C10 N1 C13 -123.3(4) . . . . ?
C12 C10 N1 C13 111.0(4) . . . . ?
C11 C10 N1 P2 52.9(5) . . . . ?
C12 C10 N1 P2 -72.8(4) . . . . ?
C21 C19 N2 C16 60.2(4) . . . . ?
C20 C19 N2 C16 -66.5(4) . . . . ?
C21 C19 N2 P2 -127.6(3) . . . . ?
C20 C19 N2 P2 105.8(4) . . . . ?
C17 C16 N2 C19 116.2(4) . . . . ?
C18 C16 N2 C19 -117.4(4) . . . . ?
C17 C16 N2 P2 -56.9(4) . . . . ?
C18 C16 N2 P2 69.5(4) . . . . ?
S2 C9 P1 C1 18.2(3) . . . . ?
S1 C9 P1 C1 -160.74(19) . . . . ?
S2 C9 P1 C5 -97.0(3) . . . . ?
S1 C9 P1 C5 84.1(2) . . . . ?
C3 C1 P1 C9 -67.0(4) . . . . ?
C4 C1 P1 C9 168.8(3) . . . . ?
C2 C1 P1 C9 56.1(3) . . . . ?
C3 C1 P1 C5 41.2(4) . . . . ?
C4 C1 P1 C5 -83.0(3) . . . . ?
C2 C1 P1 C5 164.3(3) . . . . ?
C19 N2 P2 N1 75.6(3) . . . . ?
C16 N2 P2 N1 -112.2(3) . . . . ?
C19 N2 P2 S1 -25.3(3) . . . . ?
C16 N2 P2 S1 146.9(2) . . . . ?
C13 N1 P2 N2 -37.6(3) . . . . ?
C10 N1 P2 N2 146.6(3) . . . . ?
C13 N1 P2 S1 65.7(3) . . . . ?
C10 N1 P2 S1 -110.0(3) . . . . ?
S2 C9 S1 P2 16.3(3) . . . . ?
P1 C9 S1 P2 -164.76(13) . . . . ?



# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1857358'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_date             2018-09-04T22:54:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C19 H42 N2 P2 S2'
_chemical_formula_sum            'C19 H42 N2 P2 S2'
_chemical_formula_weight         424.6

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6968(4)
_cell_length_b                   13.8758(6)
_cell_length_c                   14.6351(5)
_cell_angle_alpha                94.762(3)
_cell_angle_beta                 100.840(3)
_cell_angle_gamma                90.497(3)
_cell_volume                     2522.86(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    13014
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      29.55
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8097
_exptl_absorpt_correction_T_max  0.9370
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 0 0.0920
1 -3 0 0.1120
5 -2 0 0.2160
1 2 0 0.1980
-1 0 0 0.4550
0 1 4 0.1230
0 0 -1 0.1710

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 211 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_number            22606
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.952
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.989
_reflns_Friedel_coverage         0
_reflns_number_total             12038
_reflns_number_gt                8651
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0707P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12038
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0445
_refine_ls_wR_factor_ref         0.123
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.33
_refine_diff_density_rms         0.064

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.15001(17) 0.46428(16) 0.70540(18) 0.0354(5) Uani 1 1 d . . . . .
C2 C 0.26631(18) 0.4673(2) 0.69025(19) 0.0464(6) Uani 1 1 d . . . . .
H2A H 0.277694 0.412193 0.647073 0.07 Uiso 1 1 calc R U . . .
H2B H 0.280188 0.527702 0.66385 0.07 Uiso 1 1 calc R U . . .
H2C H 0.315308 0.46382 0.750161 0.07 Uiso 1 1 calc R U . . .
C3 C 0.1312(2) 0.54954(18) 0.7724(2) 0.0574(8) Uani 1 1 d . . . . .
H3A H 0.056779 0.547059 0.781685 0.086 Uiso 1 1 calc R U . . .
H3B H 0.17989 0.546272 0.832512 0.086 Uiso 1 1 calc R U . . .
H3C H 0.144769 0.610155 0.746201 0.086 Uiso 1 1 calc R U . . .
C4 C 0.07690(19) 0.4732(2) 0.6101(2) 0.0498(7) Uani 1 1 d . . . . .
H4A H 0.088379 0.418651 0.566342 0.075 Uiso 1 1 calc R U . . .
H4B H 0.001749 0.472731 0.617377 0.075 Uiso 1 1 calc R U . . .
H4C H 0.094004 0.533971 0.585716 0.075 Uiso 1 1 calc R U . . .
C5 C 0.22256(17) 0.30425(18) 0.84163(16) 0.0379(5) Uani 1 1 d . . . . .
C6 C 0.1709(2) 0.22096(19) 0.87989(18) 0.0496(7) Uani 1 1 d . . . . .
H6A H 0.144063 0.171452 0.828888 0.074 Uiso 1 1 calc R U . . .
H6B H 0.224247 0.192804 0.927022 0.074 Uiso 1 1 calc R U . . .
H6C H 0.111205 0.244932 0.90841 0.074 Uiso 1 1 calc R U . . .
C7 C 0.31743(19) 0.2631(2) 0.79910(19) 0.0547(8) Uani 1 1 d . . . . .
H7A H 0.352532 0.315221 0.773738 0.082 Uiso 1 1 calc R U . . .
H7B H 0.369217 0.235372 0.847699 0.082 Uiso 1 1 calc R U . . .
H7C H 0.290552 0.212726 0.748953 0.082 Uiso 1 1 calc R U . . .
C8 C 0.26554(19) 0.3832(2) 0.92021(17) 0.0491(7) Uani 1 1 d . . . . .
H8A H 0.298472 0.436159 0.894279 0.074 Uiso 1 1 calc R U . . .
H8B H 0.206242 0.40788 0.948919 0.074 Uiso 1 1 calc R U . . .
H8C H 0.319285 0.355752 0.96753 0.074 Uiso 1 1 calc R U . . .
C9 C -0.00275(15) 0.36616(14) 0.78955(14) 0.0238(4) Uani 1 1 d . . . . .
C10 C -0.2993(2) 0.24721(16) 0.81345(16) 0.0377(5) Uani 1 1 d . . . . .
H10A H -0.303086 0.222063 0.74757 0.045 Uiso 1 1 calc R U . . .
H10B H -0.369169 0.232217 0.830484 0.045 Uiso 1 1 calc R U . . .
C11 C -0.2128(2) 0.19492(19) 0.8742(2) 0.0525(7) Uani 1 1 d . . . . .
H11A H -0.229093 0.125227 0.865376 0.079 Uiso 1 1 calc R U . . .
H11B H -0.143487 0.207707 0.856761 0.079 Uiso 1 1 calc R U . . .
H11C H -0.209676 0.217877 0.939806 0.079 Uiso 1 1 calc R U . . .
C12 C -0.29897(17) 0.40303(17) 0.90905(15) 0.0326(5) Uani 1 1 d . . . . .
H12A H -0.25757 0.465035 0.919389 0.039 Uiso 1 1 calc R U . . .
H12B H -0.270349 0.363433 0.960965 0.039 Uiso 1 1 calc R U . . .
C13 C -0.41593(19) 0.4233(2) 0.91067(18) 0.0457(6) Uani 1 1 d . . . . .
H13A H -0.421836 0.45721 0.970895 0.069 Uiso 1 1 calc R U . . .
H13B H -0.444336 0.463725 0.860285 0.069 Uiso 1 1 calc R U . . .
H13C H -0.457118 0.362097 0.901872 0.069 Uiso 1 1 calc R U . . .
C14 C -0.35684(16) 0.32321(15) 0.58374(15) 0.0312(5) Uani 1 1 d . . . . .
H14 H -0.319065 0.268731 0.615626 0.037 Uiso 1 1 calc R U . . .
C15 C -0.32433(19) 0.32233(18) 0.48821(16) 0.0402(5) Uani 1 1 d . . . . .
H15A H -0.349772 0.261737 0.451045 0.06 Uiso 1 1 calc R U . . .
H15B H -0.356374 0.377119 0.455856 0.06 Uiso 1 1 calc R U . . .
H15C H -0.246025 0.327569 0.496532 0.06 Uiso 1 1 calc R U . . .
C16 C -0.47733(18) 0.30334(19) 0.57568(19) 0.0440(6) Uani 1 1 d . . . . .
H16A H -0.498516 0.243649 0.535472 0.066 Uiso 1 1 calc R U . . .
H16B H -0.49305 0.296235 0.637859 0.066 Uiso 1 1 calc R U . . .
H16C H -0.517456 0.357434 0.548575 0.066 Uiso 1 1 calc R U . . .
C17 C -0.35863(16) 0.50549(15) 0.60803(15) 0.0293(4) Uani 1 1 d . . . . .
H17 H -0.409118 0.489604 0.54731 0.035 Uiso 1 1 calc R U . . .
C18 C -0.26661(18) 0.56677(17) 0.58785(17) 0.0382(5) Uani 1 1 d . . . . .
H18A H -0.294514 0.627457 0.564351 0.057 Uiso 1 1 calc R U . . .
H18B H -0.213453 0.581013 0.645408 0.057 Uiso 1 1 calc R U . . .
H18C H -0.232778 0.531177 0.540827 0.057 Uiso 1 1 calc R U . . .
C19 C -0.42106(18) 0.56230(18) 0.67292(18) 0.0409(5) Uani 1 1 d . . . . .
H19A H -0.444388 0.623051 0.646741 0.061 Uiso 1 1 calc R U . . .
H19B H -0.483979 0.523909 0.679396 0.061 Uiso 1 1 calc R U . . .
H19C H -0.374972 0.576481 0.73436 0.061 Uiso 1 1 calc R U . . .
C20 C 0.42892(17) 0.80571(17) 0.85212(16) 0.0349(5) Uani 1 1 d . . . . .
C21 C 0.4160(2) 0.8848(2) 0.92822(17) 0.0479(7) Uani 1 1 d . . . . .
H21A H 0.369799 0.935093 0.900504 0.072 Uiso 1 1 calc R U . . .
H21B H 0.383384 0.856642 0.975831 0.072 Uiso 1 1 calc R U . . .
H21C H 0.486518 0.913287 0.957073 0.072 Uiso 1 1 calc R U . . .
C22 C 0.3182(2) 0.7573(2) 0.81031(19) 0.0534(8) Uani 1 1 d . . . . .
H22A H 0.326262 0.706633 0.761522 0.08 Uiso 1 1 calc R U . . .
H22B H 0.289147 0.728699 0.859622 0.08 Uiso 1 1 calc R U . . .
H22C H 0.269127 0.806026 0.783282 0.08 Uiso 1 1 calc R U . . .
C23 C 0.5010(2) 0.7267(2) 0.8946(2) 0.0528(7) Uani 1 1 d . . . . .
H23A H 0.508862 0.676313 0.845452 0.079 Uiso 1 1 calc R U . . .
H23B H 0.571658 0.754864 0.923385 0.079 Uiso 1 1 calc R U . . .
H23C H 0.468524 0.698219 0.942143 0.079 Uiso 1 1 calc R U . . .
C24 C 0.43991(17) 0.96227(16) 0.71193(17) 0.0365(5) Uani 1 1 d . . . . .
C25 C 0.4852(2) 1.04913(18) 0.7786(2) 0.0576(8) Uani 1 1 d . . . . .
H25A H 0.563699 1.049214 0.788911 0.086 Uiso 1 1 calc R U . . .
H25B H 0.459316 1.108781 0.75146 0.086 Uiso 1 1 calc R U . . .
H25C H 0.46162 1.04533 0.838239 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4729(2) 0.9720(2) 0.6166(2) 0.0503(7) Uani 1 1 d . . . . .
H26A H 0.444132 0.916377 0.573139 0.075 Uiso 1 1 calc R U . . .
H26B H 0.444204 1.031704 0.591384 0.075 Uiso 1 1 calc R U . . .
H26C H 0.551331 0.974151 0.624867 0.075 Uiso 1 1 calc R U . . .
C27 C 0.31650(17) 0.9621(2) 0.69561(19) 0.0450(6) Uani 1 1 d . . . . .
H27A H 0.287423 0.906103 0.65269 0.067 Uiso 1 1 calc R U . . .
H27B H 0.29292 0.958235 0.755263 0.067 Uiso 1 1 calc R U . . .
H27C H 0.290616 1.021686 0.668485 0.067 Uiso 1 1 calc R U . . .
C28 C 0.63017(14) 0.86756(14) 0.79475(14) 0.0237(4) Uani 1 1 d . . . . .
C29 C 0.93697(19) 0.74917(16) 0.80604(16) 0.0365(5) Uani 1 1 d . . . . .
H29A H 1.01433 0.735658 0.812537 0.044 Uiso 1 1 calc R U . . .
H29B H 0.901521 0.724744 0.74207 0.044 Uiso 1 1 calc R U . . .
C30 C 0.8920(3) 0.6948(2) 0.8741(2) 0.0610(8) Uani 1 1 d . . . . .
H30A H 0.903534 0.625541 0.862274 0.092 Uiso 1 1 calc R U . . .
H30B H 0.927897 0.717068 0.93777 0.092 Uiso 1 1 calc R U . . .
H30C H 0.814904 0.706136 0.867187 0.092 Uiso 1 1 calc R U . . .
C31 C 0.98369(16) 0.90420(17) 0.90335(15) 0.0314(5) Uani 1 1 d . . . . .
H31A H 0.976282 0.866629 0.956516 0.038 Uiso 1 1 calc R U . . .
H31B H 0.951675 0.968104 0.913397 0.038 Uiso 1 1 calc R U . . .
C32 C 1.10232(18) 0.9188(2) 0.90191(18) 0.0497(7) Uani 1 1 d . . . . .
H32A H 1.138113 0.952793 0.961117 0.075 Uiso 1 1 calc R U . . .
H32B H 1.13492 0.855693 0.893413 0.075 Uiso 1 1 calc R U . . .
H32C H 1.110305 0.9572 0.85028 0.075 Uiso 1 1 calc R U . . .
C33 C 0.90049(16) 1.00717(15) 0.60394(15) 0.0275(4) Uani 1 1 d . . . . .
H33 H 0.922342 0.991208 0.542367 0.033 Uiso 1 1 calc R U . . .
C34 C 0.80130(17) 1.06901(16) 0.58618(16) 0.0354(5) Uani 1 1 d . . . . .
H34A H 0.819652 1.129579 0.562185 0.053 Uiso 1 1 calc R U . . .
H34B H 0.745044 1.03376 0.540227 0.053 Uiso 1 1 calc R U . . .
H34C H 0.775428 1.08345 0.644714 0.053 Uiso 1 1 calc R U . . .
C35 C 0.99404(17) 1.06365(17) 0.66735(16) 0.0368(5) Uani 1 1 d . . . . .
H35A H 1.006583 1.12437 0.640865 0.055 Uiso 1 1 calc R U . . .
H35B H 0.976809 1.07789 0.72951 0.055 Uiso 1 1 calc R U . . .
H35C H 1.058737 1.024929 0.672327 0.055 Uiso 1 1 calc R U . . .
C36 C 0.88498(16) 0.82523(15) 0.57987(14) 0.0293(4) Uani 1 1 d . . . . .
H36 H 0.860992 0.770616 0.612161 0.035 Uiso 1 1 calc R U . . .
C37 C 0.80867(19) 0.82430(17) 0.48533(15) 0.0367(5) Uani 1 1 d . . . . .
H37A H 0.816433 0.763974 0.447608 0.055 Uiso 1 1 calc R U . . .
H37B H 0.734578 0.828892 0.495201 0.055 Uiso 1 1 calc R U . . .
H37C H 0.826152 0.87944 0.452699 0.055 Uiso 1 1 calc R U . . .
C38 C 1.00055(18) 0.80527(18) 0.56997(18) 0.0387(5) Uani 1 1 d . . . . .
H38A H 1.002279 0.745739 0.529323 0.058 Uiso 1 1 calc R U . . .
H38B H 1.029398 0.859466 0.542609 0.058 Uiso 1 1 calc R U . . .
H38C H 1.044167 0.797798 0.631639 0.058 Uiso 1 1 calc R U . . .
N1 N -0.28348(13) 0.35222(12) 0.82079(12) 0.0271(4) Uani 1 1 d . . . . .
N2 N -0.32108(12) 0.41267(12) 0.64382(12) 0.0259(4) Uani 1 1 d . . . . .
N3 N 0.92438(13) 0.85367(12) 0.81701(12) 0.0271(4) Uani 1 1 d . . . . .
N4 N 0.87756(13) 0.91421(11) 0.64047(12) 0.0250(3) Uani 1 1 d . . . . .
P1 P 0.11944(4) 0.33901(4) 0.74020(4) 0.02512(12) Uani 1 1 d . . . . .
P2 P -0.23724(4) 0.42110(4) 0.74816(4) 0.02293(11) Uani 1 1 d . . . . .
P3 P 0.48587(4) 0.83894(4) 0.74853(4) 0.02406(11) Uani 1 1 d . . . . .
P4 P 0.84513(4) 0.92301(4) 0.74697(3) 0.02189(11) Uani 1 1 d . . . . .
S1 S -0.11229(4) 0.33608(4) 0.69986(3) 0.02393(11) Uani 1 1 d . . . . .
S2 S -0.01345(4) 0.41121(4) 0.89425(4) 0.03042(12) Uani 1 1 d . . . . .
S3 S 0.69734(4) 0.83710(4) 0.70351(3) 0.02403(11) Uani 1 1 d . . . . .
S4 S 0.68861(4) 0.91433(4) 0.89877(3) 0.02955(12) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.523(3) . ?
C1 C2 1.535(3) . ?
C1 C4 1.539(3) . ?
C1 P1 1.908(2) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C6 1.520(4) . ?
C5 C8 1.537(3) . ?
C5 C7 1.549(3) . ?
C5 P1 1.884(2) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 S2 1.636(2) . ?
C9 S1 1.7447(19) . ?
C9 P1 1.859(2) . ?
C10 N1 1.462(3) . ?
C10 C11 1.509(4) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 N1 1.467(3) . ?
C12 C13 1.518(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
C14 N2 1.476(2) . ?
C14 C15 1.529(3) . ?
C14 C16 1.533(3) . ?
C14 H14 1 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 N2 1.479(3) . ?
C17 C19 1.524(3) . ?
C17 C18 1.526(3) . ?
C17 H17 1 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 C21 1.530(3) . ?
C20 C23 1.531(4) . ?
C20 C22 1.547(3) . ?
C20 P3 1.886(2) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C25 1.522(3) . ?
C24 C27 1.540(3) . ?
C24 C26 1.546(4) . ?
C24 P3 1.900(2) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 S4 1.641(2) . ?
C28 S3 1.741(2) . ?
C28 P3 1.8571(19) . ?
C29 N3 1.459(3) . ?
C29 C30 1.490(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 N3 1.463(2) . ?
C31 C32 1.522(3) . ?
C31 H31A 0.99 . ?
C31 H31B 0.99 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 N4 1.484(2) . ?
C33 C34 1.524(3) . ?
C33 C35 1.528(3) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 N4 1.474(2) . ?
C36 C38 1.527(3) . ?
C36 C37 1.532(3) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
N1 P2 1.6678(18) . ?
N2 P2 1.6839(16) . ?
N3 P4 1.6678(17) . ?
N4 P4 1.6806(17) . ?
P2 S1 2.1736(7) . ?
P4 S3 2.1757(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C2 110.03(19) . . ?
C3 C1 C4 108.8(2) . . ?
C2 C1 C4 107.3(2) . . ?
C3 C1 P1 116.09(18) . . ?
C2 C1 P1 108.46(17) . . ?
C4 C1 P1 105.79(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 110.6(2) . . ?
C6 C5 C7 107.5(2) . . ?
C8 C5 C7 109.07(19) . . ?
C6 C5 P1 105.19(15) . . ?
C8 C5 P1 117.98(17) . . ?
C7 C5 P1 105.96(17) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 C9 S1 123.79(12) . . ?
S2 C9 P1 129.67(11) . . ?
S1 C9 P1 106.53(10) . . ?
N1 C10 C11 114.37(19) . . ?
N1 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 112.74(18) . . ?
N1 C12 H12A 109 . . ?
C13 C12 H12A 109 . . ?
N1 C12 H12B 109 . . ?
C13 C12 H12B 109 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 112.54(18) . . ?
N2 C14 C16 111.45(18) . . ?
C15 C14 C16 112.25(18) . . ?
N2 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 C19 112.09(19) . . ?
N2 C17 C18 111.85(17) . . ?
C19 C17 C18 111.14(19) . . ?
N2 C17 H17 107.1 . . ?
C19 C17 H17 107.1 . . ?
C18 C17 H17 107.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 110.0(2) . . ?
C21 C20 C22 109.29(19) . . ?
C23 C20 C22 106.9(2) . . ?
C21 C20 P3 119.27(17) . . ?
C23 C20 P3 105.45(16) . . ?
C22 C20 P3 105.24(16) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C27 109.5(2) . . ?
C25 C24 C26 108.8(2) . . ?
C27 C24 C26 107.40(19) . . ?
C25 C24 P3 116.33(17) . . ?
C27 C24 P3 108.13(17) . . ?
C26 C24 P3 106.25(16) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S4 C28 S3 124.29(11) . . ?
S4 C28 P3 129.27(11) . . ?
S3 C28 P3 106.43(10) . . ?
N3 C29 C30 114.4(2) . . ?
N3 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
N3 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 112.82(18) . . ?
N3 C31 H31A 109 . . ?
C32 C31 H31A 109 . . ?
N3 C31 H31B 109 . . ?
C32 C31 H31B 109 . . ?
H31A C31 H31B 107.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 C34 111.93(17) . . ?
N4 C33 C35 112.01(17) . . ?
C34 C33 C35 111.04(18) . . ?
N4 C33 H33 107.2 . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 107.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C38 111.83(17) . . ?
N4 C36 C37 112.44(18) . . ?
C38 C36 C37 112.55(18) . . ?
N4 C36 H36 106.5 . . ?
C38 C36 H36 106.5 . . ?
C37 C36 H36 106.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C10 N1 C12 115.42(18) . . ?
C10 N1 P2 129.06(15) . . ?
C12 N1 P2 115.13(14) . . ?
C14 N2 C17 117.41(16) . . ?
C14 N2 P2 126.74(14) . . ?
C17 N2 P2 115.80(13) . . ?
C29 N3 C31 116.26(17) . . ?
C29 N3 P4 128.52(14) . . ?
C31 N3 P4 115.10(14) . . ?
C36 N4 C33 116.95(16) . . ?
C36 N4 P4 127.39(14) . . ?
C33 N4 P4 115.66(13) . . ?
C9 P1 C5 105.12(10) . . ?
C9 P1 C1 99.45(9) . . ?
C5 P1 C1 111.57(11) . . ?
N1 P2 N2 110.04(8) . . ?
N1 P2 S1 104.30(7) . . ?
N2 P2 S1 95.06(6) . . ?
C28 P3 C20 105.34(9) . . ?
C28 P3 C24 99.74(9) . . ?
C20 P3 C24 111.50(11) . . ?
N3 P4 N4 110.03(9) . . ?
N3 P4 S3 103.80(7) . . ?
N4 P4 S3 94.63(6) . . ?
C9 S1 P2 101.26(7) . . ?
C28 S3 P4 101.71(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C10 N1 C12 -70.9(3) . . . . ?
C11 C10 N1 P2 101.6(2) . . . . ?
C13 C12 N1 C10 -83.4(2) . . . . ?
C13 C12 N1 P2 103.1(2) . . . . ?
C15 C14 N2 C17 58.2(2) . . . . ?
C16 C14 N2 C17 -68.9(2) . . . . ?
C15 C14 N2 P2 -119.21(19) . . . . ?
C16 C14 N2 P2 113.67(19) . . . . ?
C19 C17 N2 C14 121.4(2) . . . . ?
C18 C17 N2 C14 -113.0(2) . . . . ?
C19 C17 N2 P2 -60.9(2) . . . . ?
C18 C17 N2 P2 64.7(2) . . . . ?
C30 C29 N3 C31 66.0(3) . . . . ?
C30 C29 N3 P4 -109.8(2) . . . . ?
C32 C31 N3 C29 77.5(3) . . . . ?
C32 C31 N3 P4 -106.1(2) . . . . ?
C38 C36 N4 C33 69.0(2) . . . . ?
C37 C36 N4 C33 -58.8(2) . . . . ?
C38 C36 N4 P4 -111.41(19) . . . . ?
C37 C36 N4 P4 120.83(18) . . . . ?
C34 C33 N4 C36 113.8(2) . . . . ?
C35 C33 N4 C36 -120.7(2) . . . . ?
C34 C33 N4 P4 -65.8(2) . . . . ?
C35 C33 N4 P4 59.7(2) . . . . ?
S2 C9 P1 C5 31.87(18) . . . . ?
S1 C9 P1 C5 -149.28(11) . . . . ?
S2 C9 P1 C1 -83.67(16) . . . . ?
S1 C9 P1 C1 95.19(11) . . . . ?
C6 C5 P1 C9 56.07(17) . . . . ?
C8 C5 P1 C9 -67.8(2) . . . . ?
C7 C5 P1 C9 169.71(18) . . . . ?
C6 C5 P1 C1 162.91(15) . . . . ?
C8 C5 P1 C1 39.0(2) . . . . ?
C7 C5 P1 C1 -83.45(19) . . . . ?
C10 N1 P2 N2 63.5(2) . . . . ?
C12 N1 P2 N2 -124.04(14) . . . . ?
C10 N1 P2 S1 -37.5(2) . . . . ?
C12 N1 P2 S1 135.02(13) . . . . ?
C14 N2 P2 N1 -55.62(19) . . . . ?
C17 N2 P2 N1 126.96(15) . . . . ?
C14 N2 P2 S1 51.61(17) . . . . ?
C17 N2 P2 S1 -125.82(14) . . . . ?
S4 C28 P3 C20 -31.50(17) . . . . ?
S3 C28 P3 C20 149.73(11) . . . . ?
S4 C28 P3 C24 84.14(16) . . . . ?
S3 C28 P3 C24 -94.62(12) . . . . ?
C21 C20 P3 C28 71.0(2) . . . . ?
C23 C20 P3 C28 -53.11(18) . . . . ?
C22 C20 P3 C28 -165.96(17) . . . . ?
C21 C20 P3 C24 -36.3(2) . . . . ?
C23 C20 P3 C24 -160.36(16) . . . . ?
C22 C20 P3 C24 86.78(19) . . . . ?
C25 C24 P3 C28 -41.4(2) . . . . ?
C27 C24 P3 C28 -165.05(16) . . . . ?
C26 C24 P3 C28 79.91(16) . . . . ?
C25 C24 P3 C20 69.5(2) . . . . ?
C27 C24 P3 C20 -54.18(19) . . . . ?
C26 C24 P3 C20 -169.22(14) . . . . ?
C29 N3 P4 N4 -60.4(2) . . . . ?
C31 N3 P4 N4 123.77(14) . . . . ?
C29 N3 P4 S3 39.89(19) . . . . ?
C31 N3 P4 S3 -135.98(13) . . . . ?
C36 N4 P4 N3 53.92(18) . . . . ?
C33 N4 P4 N3 -126.47(14) . . . . ?
C36 N4 P4 S3 -52.59(17) . . . . ?
C33 N4 P4 S3 127.02(13) . . . . ?
S2 C9 S1 P2 20.17(14) . . . . ?
P1 C9 S1 P2 -158.77(7) . . . . ?
S4 C28 S3 P4 -20.01(14) . . . . ?
P3 C28 S3 P4 158.83(7) . . . . ?



# start Validation Reply Form
_vrf_PLAT230_I                   
;
PROBLEM: Hirshfeld Test Diff for   S4       --C28       .        7.9 s.u.  
RESPONSE: new class of compounds and the distance between C28-S4 is not typical.
;
# end Validation Reply Form 
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1857360'
_audit_update_record             
;
2018-09-12 deposited with the CCDC.
2019-02-11 downloaded from the CCDC.
;

_audit_creation_date             2018-09-05T12:54:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C23 H52 N2 O2 P2 Pt1'
_chemical_formula_sum            'C23 H52 N2 O2 P2 Pt'
_chemical_formula_weight         645.69

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.1821(10)
_cell_length_b                   17.6525(7)
_cell_length_c                   17.7026(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.794(4)
_cell_angle_gamma                90
_cell_volume                     5629.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17666
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      29.58
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in
F. R. Ahmed (Editor), "Crystallographic Computing",
Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.2473
_exptl_absorpt_correction_T_max  0.3938
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 1 0 0.1040
2 1 0 0.1790
1 -2 0 0.1740
-1 -1 0 0.2160
-2 -2 -3 0.1200
1 1 -2 0.1700
0 1 4 0.0780


#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 142 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_number            29595
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             13536
_reflns_number_gt                11095
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0989P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13536
_refine_ls_number_parameters     537
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         3.234
_refine_diff_density_min         -4.021
_refine_diff_density_rms         0.246

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9079(3) 0.9132(3) 0.6382(3) 0.0212(11) Uani 1 1 d . . . . .
C2 C 0.9374(4) 0.8553(4) 0.7007(4) 0.0346(15) Uani 1 1 d . . . . .
H2A H 0.966348 0.881826 0.743447 0.052 Uiso 1 1 calc R U . . .
H2B H 0.968995 0.818068 0.679605 0.052 Uiso 1 1 calc R U . . .
H2C H 0.895423 0.82929 0.718774 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9750(4) 0.9509(4) 0.6095(4) 0.0395(17) Uani 1 1 d . . . . .
H3A H 0.957902 0.982606 0.565119 0.059 Uiso 1 1 calc R U . . .
H3B H 1.00864 0.911788 0.594984 0.059 Uiso 1 1 calc R U . . .
H3C H 1.001221 0.982452 0.650077 0.059 Uiso 1 1 calc R U . . .
C4 C 0.8609(4) 0.9744(4) 0.6707(3) 0.0300(14) Uani 1 1 d . . . . .
H4A H 0.814284 0.951971 0.682046 0.045 Uiso 1 1 calc R U . . .
H4B H 0.849906 1.01508 0.633173 0.045 Uiso 1 1 calc R U . . .
H4C H 0.888361 0.995164 0.717565 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7906(3) 0.9118(3) 0.4901(3) 0.0233(12) Uani 1 1 d . . . . .
C6 C 0.8349(4) 0.9682(4) 0.4472(4) 0.0377(16) Uani 1 1 d . . . . .
H6A H 0.803189 0.986871 0.401779 0.057 Uiso 1 1 calc R U . . .
H6B H 0.878304 0.942612 0.431784 0.057 Uiso 1 1 calc R U . . .
H6C H 0.851162 1.010882 0.480682 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7299(4) 0.9554(5) 0.5241(4) 0.0410(18) Uani 1 1 d . . . . .
H7A H 0.692525 0.973232 0.482826 0.062 Uiso 1 1 calc R U . . .
H7B H 0.752083 0.998847 0.553144 0.062 Uiso 1 1 calc R U . . .
H7C H 0.706448 0.921867 0.557897 0.062 Uiso 1 1 calc R U . . .
C8 C 0.7536(4) 0.8541(4) 0.4322(3) 0.0307(14) Uani 1 1 d . . . . .
H8A H 0.726408 0.816727 0.458525 0.046 Uiso 1 1 calc R U . . .
H8B H 0.791775 0.828385 0.407525 0.046 Uiso 1 1 calc R U . . .
H8C H 0.719114 0.880405 0.393593 0.046 Uiso 1 1 calc R U . . .
C9 C 0.7887(3) 0.8013(3) 0.6096(4) 0.0226(12) Uani 1 1 d . . . . .
C10 C 0.7925(4) 0.6414(4) 0.4027(3) 0.0309(14) Uani 1 1 d D . . . .
H10 H 0.82465 0.686856 0.399391 0.037 Uiso 1 1 calc R U . . .
C11 C 0.8300(5) 0.5764(5) 0.3643(5) 0.056(3) Uani 1 1 d . . . . .
H11A H 0.871908 0.556887 0.399557 0.084 Uiso 1 1 calc R U . . .
H11B H 0.848044 0.595347 0.318055 0.084 Uiso 1 1 calc R U . . .
H11C H 0.794036 0.535683 0.350686 0.084 Uiso 1 1 calc R U . . .
C12 C 0.7183(4) 0.6608(4) 0.3575(4) 0.048(2) Uani 1 1 d D . . . .
H12A H 0.688429 0.614628 0.348468 0.073 Uiso 1 1 calc R U . . .
H12B H 0.726101 0.683114 0.30856 0.073 Uiso 1 1 calc R U . . .
H12C H 0.692278 0.697134 0.386264 0.073 Uiso 1 1 calc R U . . .
C13 C 0.7374(4) 0.5736(4) 0.5124(3) 0.0281(14) Uani 1 1 d . . . . .
H13 H 0.754879 0.566507 0.56799 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7391(4) 0.4950(4) 0.4777(4) 0.0364(16) Uani 1 1 d . . . . .
H14A H 0.712479 0.495722 0.42571 0.055 Uiso 1 1 calc R U . . .
H14B H 0.715129 0.458878 0.508634 0.055 Uiso 1 1 calc R U . . .
H14C H 0.79069 0.47969 0.476386 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6587(4) 0.6038(5) 0.5084(4) 0.0435(19) Uani 1 1 d . . . . .
H15A H 0.660115 0.656281 0.526686 0.065 Uiso 1 1 calc R U . . .
H15B H 0.630789 0.572593 0.540426 0.065 Uiso 1 1 calc R U . . .
H15C H 0.634375 0.602095 0.455523 0.065 Uiso 1 1 calc R U . . .
C16 C 0.9288(3) 0.5636(3) 0.5996(4) 0.0363(16) Uani 1 1 d D . . . .
H16 H 0.920557 0.560748 0.542622 0.044 Uiso 1 1 calc R U . . .
C17 C 1.0093(4) 0.5854(5) 0.6206(5) 0.0576(12) Uani 1 1 d D . . . .
H17A H 1.016087 0.638551 0.606919 0.086 Uiso 1 1 calc R U . . .
H17B H 1.040395 0.553128 0.59285 0.086 Uiso 1 1 calc R U . . .
H17C H 1.023713 0.578821 0.675543 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9136(5) 0.4849(4) 0.6271(5) 0.0576(12) Uani 1 1 d D . . . .
H18A H 0.917946 0.484761 0.682848 0.086 Uiso 1 1 calc R U . . .
H18B H 0.949684 0.44935 0.610571 0.086 Uiso 1 1 calc R U . . .
H18C H 0.863327 0.469412 0.605606 0.086 Uiso 1 1 calc R U . . .
C19 C 0.8614(5) 0.6318(6) 0.7005(4) 0.057(2) Uani 1 1 d D . . . .
H19 H 0.836354 0.682376 0.697458 0.069 Uiso 1 1 calc R U . . .
C20 C 0.9295(4) 0.6477(5) 0.7571(5) 0.0576(12) Uani 1 1 d D . . . .
H20A H 0.953498 0.599733 0.773922 0.086 Uiso 1 1 calc R U . . .
H20B H 0.914952 0.674567 0.801192 0.086 Uiso 1 1 calc R U . . .
H20C H 0.964178 0.67901 0.732926 0.086 Uiso 1 1 calc R U . . .
C21 C 0.8027(5) 0.5826(5) 0.7249(5) 0.0576(12) Uani 1 1 d . . . . .
H21A H 0.757869 0.585866 0.687474 0.086 Uiso 1 1 calc R U . . .
H21B H 0.791256 0.599461 0.774794 0.086 Uiso 1 1 calc R U . . .
H21C H 0.820184 0.530069 0.728646 0.086 Uiso 1 1 calc R U . . .
C22 C 0.9992(3) 0.8391(3) 0.4614(4) 0.0257(6) Uani 1 1 d . . . . .
H22A H 1.048697 0.831378 0.489877 0.039 Uiso 1 1 calc R U . . .
H22B H 0.983549 0.891569 0.467575 0.039 Uiso 1 1 calc R U . . .
H22C H 1.000627 0.828677 0.407206 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9838(3) 0.6832(3) 0.4501(4) 0.0257(6) Uani 1 1 d . . . . .
H23A H 0.979146 0.693889 0.395312 0.039 Uiso 1 1 calc R U . . .
H23B H 0.964542 0.632405 0.458029 0.039 Uiso 1 1 calc R U . . .
H23C H 1.036186 0.685852 0.472097 0.039 Uiso 1 1 calc R U . . .
C24 C 0.2157(4) 0.8032(4) 0.6660(4) 0.0290(14) Uani 1 1 d . . . . .
C25 C 0.2739(4) 0.8399(4) 0.6224(4) 0.0364(16) Uani 1 1 d . . . . .
H25A H 0.308667 0.801164 0.609436 0.055 Uiso 1 1 calc R U . . .
H25B H 0.301056 0.878798 0.654411 0.055 Uiso 1 1 calc R U . . .
H25C H 0.249038 0.863271 0.575537 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1684(4) 0.8667(4) 0.6943(5) 0.0433(18) Uani 1 1 d . . . . .
H26A H 0.150292 0.900242 0.651674 0.065 Uiso 1 1 calc R U . . .
H26B H 0.198652 0.895907 0.734119 0.065 Uiso 1 1 calc R U . . .
H26C H 0.126018 0.844469 0.715144 0.065 Uiso 1 1 calc R U . . .
C27 C 0.1681(6) 0.7505(5) 0.6127(5) 0.059(3) Uani 1 1 d . . . . .
H27A H 0.1398 0.780012 0.571725 0.089 Uiso 1 1 calc R U . . .
H27B H 0.133653 0.723267 0.641093 0.089 Uiso 1 1 calc R U . . .
H27C H 0.199825 0.714031 0.590699 0.089 Uiso 1 1 calc R U . . .
C28 C 0.2097(3) 0.7270(3) 0.8253(4) 0.0247(12) Uani 1 1 d . . . . .
C29 C 0.2000(5) 0.7968(4) 0.8759(5) 0.0402(18) Uani 1 1 d . . . . .
H29A H 0.170623 0.782508 0.916198 0.06 Uiso 1 1 calc R U . . .
H29B H 0.174248 0.837016 0.844562 0.06 Uiso 1 1 calc R U . . .
H29C H 0.248807 0.814989 0.898919 0.06 Uiso 1 1 calc R U . . .
C30 C 0.1337(4) 0.6949(4) 0.7930(5) 0.0353(16) Uani 1 1 d . . . . .
H30A H 0.140221 0.652785 0.758439 0.053 Uiso 1 1 calc R U . . .
H30B H 0.103849 0.734674 0.764971 0.053 Uiso 1 1 calc R U . . .
H30C H 0.108239 0.676649 0.834897 0.053 Uiso 1 1 calc R U . . .
C31 C 0.2534(4) 0.6675(4) 0.8753(4) 0.0366(16) Uani 1 1 d . . . . .
H31A H 0.227894 0.656578 0.919417 0.055 Uiso 1 1 calc R U . . .
H31B H 0.30334 0.686698 0.892831 0.055 Uiso 1 1 calc R U . . .
H31C H 0.256906 0.621038 0.845709 0.055 Uiso 1 1 calc R U . . .
C32 C 0.2856(3) 0.6560(3) 0.7115(3) 0.0182(11) Uani 1 1 d . . . . .
C33 C 0.4724(4) 0.5468(3) 0.8051(4) 0.0256(13) Uani 1 1 d . . . . .
H33 H 0.476899 0.548442 0.749472 0.031 Uiso 1 1 calc R U . . .
C34 C 0.4067(4) 0.4933(4) 0.8128(4) 0.0377(16) Uani 1 1 d . . . . .
H34A H 0.409758 0.475767 0.865676 0.057 Uiso 1 1 calc R U . . .
H34B H 0.40867 0.449706 0.778946 0.057 Uiso 1 1 calc R U . . .
H34C H 0.359856 0.520594 0.798761 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5459(4) 0.5124(4) 0.8444(4) 0.0341(15) Uani 1 1 d . . . . .
H35A H 0.586266 0.548874 0.842754 0.051 Uiso 1 1 calc R U . . .
H35B H 0.556908 0.465911 0.817787 0.051 Uiso 1 1 calc R U . . .
H35C H 0.541169 0.500486 0.897614 0.051 Uiso 1 1 calc R U . . .
C36 C 0.4686(4) 0.6535(4) 0.9075(3) 0.0254(13) Uani 1 1 d . . . . .
H36 H 0.441529 0.702812 0.907607 0.03 Uiso 1 1 calc R U . . .
C37 C 0.4341(4) 0.5998(4) 0.9610(4) 0.0393(18) Uani 1 1 d . . . . .
H37A H 0.381697 0.59134 0.941317 0.059 Uiso 1 1 calc R U . . .
H37B H 0.43787 0.622302 1.012004 0.059 Uiso 1 1 calc R U . . .
H37C H 0.460558 0.551268 0.963958 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5503(4) 0.6692(5) 0.9388(4) 0.0424(18) Uani 1 1 d . . . . .
H38A H 0.575404 0.621361 0.953865 0.064 Uiso 1 1 calc R U . . .
H38B H 0.552713 0.702705 0.983259 0.064 Uiso 1 1 calc R U . . .
H38C H 0.574873 0.693671 0.899267 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4701(3) 0.6528(3) 0.6111(3) 0.0216(11) Uani 1 1 d . . . . .
H39 H 0.515792 0.667046 0.588617 0.026 Uiso 1 1 calc R U . . .
C40 C 0.4646(4) 0.5676(3) 0.6029(4) 0.0282(13) Uani 1 1 d . . . . .
H40A H 0.510338 0.544227 0.627962 0.042 Uiso 1 1 calc R U . . .
H40B H 0.457422 0.554141 0.548653 0.042 Uiso 1 1 calc R U . . .
H40C H 0.422292 0.549257 0.62665 0.042 Uiso 1 1 calc R U . . .
C41 C 0.4064(4) 0.6942(4) 0.5620(3) 0.0285(14) Uani 1 1 d . . . . .
H41A H 0.35877 0.674338 0.573367 0.043 Uiso 1 1 calc R U . . .
H41B H 0.410374 0.686096 0.507909 0.043 Uiso 1 1 calc R U . . .
H41C H 0.409332 0.748538 0.573295 0.043 Uiso 1 1 calc R U . . .
C42 C 0.5565(3) 0.7187(3) 0.7148(3) 0.0192(11) Uani 1 1 d . . . . .
H42 H 0.557289 0.734345 0.769197 0.023 Uiso 1 1 calc R U . . .
C43 C 0.6228(3) 0.6661(4) 0.7119(4) 0.0277(13) Uani 1 1 d . . . . .
H43A H 0.617012 0.620795 0.742534 0.042 Uiso 1 1 calc R U . . .
H43B H 0.668596 0.692517 0.732341 0.042 Uiso 1 1 calc R U . . .
H43C H 0.625257 0.651271 0.658957 0.042 Uiso 1 1 calc R U . . .
C44 C 0.5633(4) 0.7905(4) 0.6690(4) 0.0323(14) Uani 1 1 d . . . . .
H44A H 0.570629 0.777101 0.616848 0.048 Uiso 1 1 calc R U . . .
H44B H 0.605827 0.820131 0.692803 0.048 Uiso 1 1 calc R U . . .
H44C H 0.517862 0.820542 0.667917 0.048 Uiso 1 1 calc R U . . .
C45 C 0.3463(3) 0.9079(3) 0.8256(4) 0.0257(6) Uani 1 1 d . . . . .
H45A H 0.357938 0.915224 0.880847 0.039 Uiso 1 1 calc R U . . .
H45B H 0.292427 0.910929 0.810813 0.039 Uiso 1 1 calc R U . . .
H45C H 0.370634 0.947488 0.799127 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4899(3) 0.8472(3) 0.8414(4) 0.0257(6) Uani 1 1 d . . . . .
H46A H 0.499753 0.892086 0.811849 0.039 Uiso 1 1 calc R U . . .
H46B H 0.52912 0.809639 0.83875 0.039 Uiso 1 1 calc R U . . .
H46C H 0.488686 0.86162 0.894703 0.039 Uiso 1 1 calc R U . . .
N1 N 0.7907(3) 0.6280(3) 0.4855(3) 0.0182(9) Uani 1 1 d . . . . .
N2 N 0.8759(3) 0.6214(3) 0.6202(3) 0.0246(11) Uani 1 1 d . . . . .
N3 N 0.4591(3) 0.6257(3) 0.8272(3) 0.0191(9) Uani 1 1 d . . . . .
N4 N 0.4842(3) 0.6789(3) 0.6915(2) 0.0158(9) Uani 1 1 d . . . . .
O1 O 0.7827(3) 0.7264(2) 0.5935(3) 0.0279(10) Uani 1 1 d . . . . .
O2 O 0.7509(3) 0.8292(3) 0.6529(3) 0.0387(12) Uani 1 1 d . . . . .
O3 O 0.3577(2) 0.6380(2) 0.7096(2) 0.0171(7) Uani 1 1 d . . . . .
O4 O 0.2375(2) 0.6118(3) 0.6889(3) 0.0329(11) Uani 1 1 d . . . . .
P1 P 0.85761(8) 0.85465(8) 0.55816(8) 0.0153(3) Uani 1 1 d . . . . .
P2 P 0.84514(8) 0.68001(8) 0.54829(8) 0.0177(3) Uani 1 1 d . . . . .
P3 P 0.27038(8) 0.75388(8) 0.75139(8) 0.0167(3) Uani 1 1 d . . . . .
P4 P 0.42756(7) 0.68673(7) 0.75817(7) 0.0129(3) Uani 1 1 d . . . . .
Pt1 Pt 0.92237(2) 0.76420(2) 0.50364(2) 0.01768(7) Uani 1 1 d . . . . .
Pt2 Pt 0.38500(2) 0.79958(2) 0.79550(2) 0.01471(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C3 1.534(9) . ?
C1 C4 1.538(8) . ?
C1 C2 1.548(8) . ?
C1 P1 1.887(6) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C7 1.533(9) . ?
C5 C8 1.533(8) . ?
C5 C6 1.544(9) . ?
C5 P1 1.885(6) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 O2 1.203(7) . ?
C9 O1 1.353(7) . ?
C9 P1 1.895(6) . ?
C10 N1 1.490(7) . ?
C10 C12 1.511(5) . ?
C10 C11 1.539(10) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N1 1.488(7) . ?
C13 C15 1.520(10) . ?
C13 C14 1.520(9) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 N2 1.482(8) . ?
C16 C17 1.510(5) . ?
C16 C18 1.511(5) . ?
C16 H16 1 . ?
C17 H17A 0.98 . ?
C17 H17B 0.98 . ?
C17 H17C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 C21 1.486(13) . ?
C19 N2 1.492(9) . ?
C19 C20 1.509(5) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 Pt1 2.131(6) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 Pt1 2.116(6) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 C27 1.511(10) . ?
C24 C25 1.535(10) . ?
C24 C26 1.539(9) . ?
C24 P3 1.904(6) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C31 1.524(9) . ?
C28 C30 1.532(9) . ?
C28 C29 1.547(9) . ?
C28 P3 1.883(6) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 O4 1.199(7) . ?
C32 O3 1.354(6) . ?
C32 P3 1.901(6) . ?
C33 N3 1.475(7) . ?
C33 C34 1.543(9) . ?
C33 C35 1.546(9) . ?
C33 H33 1 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 N3 1.492(7) . ?
C36 C37 1.534(9) . ?
C36 C38 1.538(9) . ?
C36 H36 1 . ?
C37 H37A 0.98 . ?
C37 H37B 0.98 . ?
C37 H37C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 N4 1.485(7) . ?
C39 C40 1.514(8) . ?
C39 C41 1.536(8) . ?
C39 H39 1 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 N4 1.499(7) . ?
C42 C44 1.518(8) . ?
C42 C43 1.528(8) . ?
C42 H42 1 . ?
C43 H43A 0.98 . ?
C43 H43B 0.98 . ?
C43 H43C 0.98 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 Pt2 2.131(6) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 Pt2 2.140(6) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
N1 P2 1.661(5) . ?
N2 P2 1.677(5) . ?
N3 P4 1.672(5) . ?
N4 P4 1.674(5) . ?
O1 P2 1.688(5) . ?
O3 P4 1.672(4) . ?
P1 Pt1 2.2751(14) . ?
P2 Pt1 2.2598(14) . ?
P3 Pt2 2.2722(14) . ?
P4 Pt2 2.2677(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 C4 109.1(5) . . ?
C3 C1 C2 108.1(6) . . ?
C4 C1 C2 110.6(5) . . ?
C3 C1 P1 108.4(4) . . ?
C4 C1 P1 115.3(4) . . ?
C2 C1 P1 105.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C8 108.8(6) . . ?
C7 C5 C6 108.7(6) . . ?
C8 C5 C6 108.0(5) . . ?
C7 C5 P1 117.1(4) . . ?
C8 C5 P1 105.0(4) . . ?
C6 C5 P1 109.0(4) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 O1 119.8(6) . . ?
O2 C9 P1 125.1(5) . . ?
O1 C9 P1 115.1(4) . . ?
N1 C10 C12 114.8(5) . . ?
N1 C10 C11 112.8(6) . . ?
C12 C10 C11 110.7(6) . . ?
N1 C10 H10 105.9 . . ?
C12 C10 H10 105.9 . . ?
C11 C10 H10 105.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 114.1(6) . . ?
N1 C13 C14 114.2(5) . . ?
C15 C13 C14 111.8(6) . . ?
N1 C13 H13 105.2 . . ?
C15 C13 H13 105.2 . . ?
C14 C13 H13 105.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 C17 113.8(6) . . ?
N2 C16 C18 113.6(6) . . ?
C17 C16 C18 111.7(7) . . ?
N2 C16 H16 105.6 . . ?
C17 C16 H16 105.6 . . ?
C18 C16 H16 105.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 N2 115.6(7) . . ?
C21 C19 C20 118.2(8) . . ?
N2 C19 C20 114.9(8) . . ?
C21 C19 H19 101.4 . . ?
N2 C19 H19 101.4 . . ?
C20 C19 H19 101.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Pt1 C22 H22A 109.5 . . ?
Pt1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Pt1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Pt1 C23 H23A 109.5 . . ?
Pt1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Pt1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C27 C24 C25 108.8(7) . . ?
C27 C24 C26 110.7(7) . . ?
C25 C24 C26 108.0(6) . . ?
C27 C24 P3 114.1(5) . . ?
C25 C24 P3 105.7(4) . . ?
C26 C24 P3 109.2(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C31 C28 C30 109.5(5) . . ?
C31 C28 C29 107.7(6) . . ?
C30 C28 C29 110.0(6) . . ?
C31 C28 P3 105.6(4) . . ?
C30 C28 P3 114.7(5) . . ?
C29 C28 P3 109.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O4 C32 O3 120.2(5) . . ?
O4 C32 P3 125.5(4) . . ?
O3 C32 P3 114.3(4) . . ?
N3 C33 C34 113.4(5) . . ?
N3 C33 C35 114.5(5) . . ?
C34 C33 C35 110.6(5) . . ?
N3 C33 H33 105.8 . . ?
C34 C33 H33 105.8 . . ?
C35 C33 H33 105.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 C37 112.3(6) . . ?
N3 C36 C38 112.6(5) . . ?
C37 C36 C38 110.2(6) . . ?
N3 C36 H36 107.1 . . ?
C37 C36 H36 107.1 . . ?
C38 C36 H36 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 113.6(5) . . ?
N4 C39 C41 114.4(5) . . ?
C40 C39 C41 112.5(5) . . ?
N4 C39 H39 105 . . ?
C40 C39 H39 105 . . ?
C41 C39 H39 105 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 C44 112.1(5) . . ?
N4 C42 C43 111.9(5) . . ?
C44 C42 C43 111.6(5) . . ?
N4 C42 H42 107 . . ?
C44 C42 H42 107 . . ?
C43 C42 H42 107 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Pt2 C45 H45A 109.5 . . ?
Pt2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
Pt2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Pt2 C46 H46A 109.5 . . ?
Pt2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
Pt2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C13 N1 C10 121.3(5) . . ?
C13 N1 P2 119.8(4) . . ?
C10 N1 P2 118.8(4) . . ?
C16 N2 C19 121.7(6) . . ?
C16 N2 P2 113.5(4) . . ?
C19 N2 P2 124.3(6) . . ?
C33 N3 C36 124.2(5) . . ?
C33 N3 P4 117.8(4) . . ?
C36 N3 P4 117.9(4) . . ?
C39 N4 C42 116.1(4) . . ?
C39 N4 P4 131.3(4) . . ?
C42 N4 P4 111.6(3) . . ?
C9 O1 P2 122.2(4) . . ?
C32 O3 P4 122.5(3) . . ?
C5 P1 C1 113.1(3) . . ?
C5 P1 C9 99.3(3) . . ?
C1 P1 C9 101.3(3) . . ?
C5 P1 Pt1 115.53(19) . . ?
C1 P1 Pt1 118.5(2) . . ?
C9 P1 Pt1 105.59(18) . . ?
N1 P2 N2 105.9(2) . . ?
N1 P2 O1 102.0(2) . . ?
N2 P2 O1 96.7(3) . . ?
N1 P2 Pt1 118.12(18) . . ?
N2 P2 Pt1 120.83(19) . . ?
O1 P2 Pt1 109.67(15) . . ?
C28 P3 C32 99.0(3) . . ?
C28 P3 C24 112.0(3) . . ?
C32 P3 C24 102.0(3) . . ?
C28 P3 Pt2 116.6(2) . . ?
C32 P3 Pt2 106.12(18) . . ?
C24 P3 Pt2 117.8(2) . . ?
N3 P4 O3 101.9(2) . . ?
N3 P4 N4 106.3(2) . . ?
O3 P4 N4 95.3(2) . . ?
N3 P4 Pt2 116.75(17) . . ?
O3 P4 Pt2 109.63(14) . . ?
N4 P4 Pt2 122.99(17) . . ?
C23 Pt1 C22 81.4(2) . . ?
C23 Pt1 P2 95.93(17) . . ?
C22 Pt1 P2 177.09(16) . . ?
C23 Pt1 P1 177.84(18) . . ?
C22 Pt1 P1 96.62(16) . . ?
P2 Pt1 P1 86.06(5) . . ?
C45 Pt2 C46 82.0(2) . . ?
C45 Pt2 P4 177.26(18) . . ?
C46 Pt2 P4 97.70(16) . . ?
C45 Pt2 P3 94.92(17) . . ?
C46 Pt2 P3 176.51(16) . . ?
P4 Pt2 P3 85.49(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 C13 N1 C10 -77.6(7) . . . . ?
C14 C13 N1 C10 52.8(8) . . . . ?
C15 C13 N1 P2 97.7(5) . . . . ?
C14 C13 N1 P2 -131.9(5) . . . . ?
C12 C10 N1 C13 52.2(8) . . . . ?
C11 C10 N1 C13 -75.8(7) . . . . ?
C12 C10 N1 P2 -123.1(5) . . . . ?
C11 C10 N1 P2 108.8(6) . . . . ?
C17 C16 N2 C19 -76.0(8) . . . . ?
C18 C16 N2 C19 53.2(9) . . . . ?
C17 C16 N2 P2 95.5(6) . . . . ?
C18 C16 N2 P2 -135.2(6) . . . . ?
C21 C19 N2 C16 -87.0(9) . . . . ?
C20 C19 N2 C16 56.1(10) . . . . ?
C21 C19 N2 P2 102.4(9) . . . . ?
C20 C19 N2 P2 -114.6(8) . . . . ?
C34 C33 N3 C36 81.3(7) . . . . ?
C35 C33 N3 C36 -47.0(8) . . . . ?
C34 C33 N3 P4 -95.7(6) . . . . ?
C35 C33 N3 P4 136.0(5) . . . . ?
C37 C36 N3 C33 -45.3(8) . . . . ?
C38 C36 N3 C33 79.9(7) . . . . ?
C37 C36 N3 P4 131.7(5) . . . . ?
C38 C36 N3 P4 -103.2(6) . . . . ?
C40 C39 N4 C42 116.0(6) . . . . ?
C41 C39 N4 C42 -112.9(6) . . . . ?
C40 C39 N4 P4 -77.0(7) . . . . ?
C41 C39 N4 P4 54.1(7) . . . . ?
C44 C42 N4 C39 61.1(6) . . . . ?
C43 C42 N4 C39 -65.1(6) . . . . ?
C44 C42 N4 P4 -108.4(5) . . . . ?
C43 C42 N4 P4 125.4(4) . . . . ?
O2 C9 O1 P2 -167.2(5) . . . . ?
P1 C9 O1 P2 13.9(7) . . . . ?
O4 C32 O3 P4 -165.1(4) . . . . ?
P3 C32 O3 P4 15.2(5) . . . . ?
C7 C5 P1 C1 -57.0(6) . . . . ?
C8 C5 P1 C1 -177.7(4) . . . . ?
C6 C5 P1 C1 66.7(5) . . . . ?
C7 C5 P1 C9 49.6(6) . . . . ?
C8 C5 P1 C9 -71.1(5) . . . . ?
C6 C5 P1 C9 173.3(4) . . . . ?
C7 C5 P1 Pt1 161.9(5) . . . . ?
C8 C5 P1 Pt1 41.2(5) . . . . ?
C6 C5 P1 Pt1 -74.3(5) . . . . ?
C3 C1 P1 C5 -83.8(5) . . . . ?
C4 C1 P1 C5 38.7(5) . . . . ?
C2 C1 P1 C5 160.8(4) . . . . ?
C3 C1 P1 C9 170.9(5) . . . . ?
C4 C1 P1 C9 -66.6(5) . . . . ?
C2 C1 P1 C9 55.5(5) . . . . ?
C3 C1 P1 Pt1 56.0(5) . . . . ?
C4 C1 P1 Pt1 178.6(4) . . . . ?
C2 C1 P1 Pt1 -59.3(5) . . . . ?
O2 C9 P1 C5 -69.7(7) . . . . ?
O1 C9 P1 C5 109.1(5) . . . . ?
O2 C9 P1 C1 46.3(7) . . . . ?
O1 C9 P1 C1 -134.9(5) . . . . ?
O2 C9 P1 Pt1 170.4(6) . . . . ?
O1 C9 P1 Pt1 -10.8(5) . . . . ?
C13 N1 P2 N2 42.7(5) . . . . ?
C10 N1 P2 N2 -141.9(4) . . . . ?
C13 N1 P2 O1 -57.9(5) . . . . ?
C10 N1 P2 O1 117.5(4) . . . . ?
C13 N1 P2 Pt1 -178.1(4) . . . . ?
C10 N1 P2 Pt1 -2.7(5) . . . . ?
C16 N2 P2 N1 69.7(4) . . . . ?
C19 N2 P2 N1 -119.0(5) . . . . ?
C16 N2 P2 O1 174.2(4) . . . . ?
C19 N2 P2 O1 -14.5(6) . . . . ?
C16 N2 P2 Pt1 -68.1(4) . . . . ?
C19 N2 P2 Pt1 103.2(5) . . . . ?
C9 O1 P2 N1 -135.8(5) . . . . ?
C9 O1 P2 N2 116.3(5) . . . . ?
C9 O1 P2 Pt1 -9.8(5) . . . . ?
C31 C28 P3 C32 55.2(5) . . . . ?
C30 C28 P3 C32 -65.6(5) . . . . ?
C29 C28 P3 C32 170.6(5) . . . . ?
C31 C28 P3 C24 162.1(4) . . . . ?
C30 C28 P3 C24 41.3(5) . . . . ?
C29 C28 P3 C24 -82.5(5) . . . . ?
C31 C28 P3 Pt2 -58.0(5) . . . . ?
C30 C28 P3 Pt2 -178.7(4) . . . . ?
C29 C28 P3 Pt2 57.5(5) . . . . ?
C33 N3 P4 O3 48.1(5) . . . . ?
C36 N3 P4 O3 -129.0(4) . . . . ?
C33 N3 P4 N4 -51.0(5) . . . . ?
C36 N3 P4 N4 131.8(4) . . . . ?
C33 N3 P4 Pt2 167.5(4) . . . . ?
C36 N3 P4 Pt2 -9.7(5) . . . . ?
C32 O3 P4 N3 108.3(4) . . . . ?
C32 O3 P4 N4 -143.8(4) . . . . ?
C32 O3 P4 Pt2 -16.0(4) . . . . ?
C39 N4 P4 N3 115.8(5) . . . . ?
C42 N4 P4 N3 -76.8(4) . . . . ?
C39 N4 P4 O3 11.7(5) . . . . ?
C42 N4 P4 O3 179.2(4) . . . . ?
C39 N4 P4 Pt2 -105.8(5) . . . . ?
C42 N4 P4 Pt2 61.6(4) . . . . ?


_vrf_PLAT971_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.83A   From Pt2             3.53 eA-3  
RESPONSE: Those electron density maxima on Pt1 and Pt2 
are accompanied with deep holes and most likely are artifacts.
;
_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Pt2            -3.91 eA-3  
RESPONSE: Those electron density maxima on Pt1 and Pt2 
are accompanied with deep holes and most likely are artifacts.
;
# end Validation Reply Form 
# END of CIF
_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
