#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301412.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4301412
loop_
_publ_author_name
'Maravanji S. Balakrishna'
'Ramalingam Venkateswaran'
'Joel T. Mague'
_publ_section_title
;
An Acyclic Dimer of Cyclodiphosphazane {tBuHN(tBuNP)2OCH2}2 Containing
Alkoxo and Amido Functionalities: Synthesis, Derivatization, Bi- (PdII,
RhI), and Tetranuclear (PdII, AuI, RhIAuI) Transition Metal Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1398
_journal_page_last               1406
_journal_paper_doi               10.1021/ic801256h
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C26 H60 N6 O2 P4 S4'
_chemical_formula_sum            'C26 H60 N6 O2 P4 S4'
_chemical_formula_weight         740.92
_chemical_name_systematic
; 
 1,2-Bis(1,3-di-tert-butyl-4-tert-butylamino-2,4-
dithio-2λ⁵,4λ⁵[1,3,2,4]diazadiphosphetidin-
2-oxy)ethane  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.334(1)
_cell_angle_beta                 95.145(1)
_cell_angle_gamma                96.329(1)
_cell_formula_units_Z            3
_cell_length_a                   9.8290(7)
_cell_length_b                   17.825(1)
_cell_length_c                   17.946(1)
_cell_measurement_reflns_used    7228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.35
_cell_volume                     2974.8(3)
_computing_cell_refinement       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_collection       'Bruker SMART (Bruker-AXS, 2000)'
_computing_data_reduction        'Bruker SAINT+ (Bruker-AXS, 2004)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_publication_material  'Bruker SHELXTL (Bruker-AXS, 2000a)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26672
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_T_max  0.9329
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1194
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         13701
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+0.2360P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                11442
_reflns_number_total             13701
_reflns_threshold_expression     >2σ(I)
_cod_duplicate_entry             4301403
_cod_data_source_file            ic801256h_si_002_4.cif
_cod_data_source_block           msb275
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2974.8(4)
_cod_database_code               4301412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.19720(5) 0.31017(3) 0.18506(3) 0.01793(11) Uani 1 1 d . . .
S2 S 0.51849(5) 0.41549(3) 0.06007(3) 0.01968(11) Uani 1 1 d . . .
S3 S 0.75391(5) 0.86175(3) 0.27612(3) 0.02275(12) Uani 1 1 d . . .
S4 S 0.44333(5) 0.98472(3) 0.12953(3) 0.01982(11) Uani 1 1 d . . .
P1 P 0.28678(5) 0.41853(3) 0.22794(3) 0.01180(10) Uani 1 1 d . . .
P2 P 0.45862(5) 0.47365(3) 0.15647(3) 0.01269(10) Uani 1 1 d . . .
P3 P 0.60987(5) 0.81432(3) 0.19022(3) 0.01423(11) Uani 1 1 d . . .
P4 P 0.45241(5) 0.87414(3) 0.11319(3) 0.01300(10) Uani 1 1 d . . .
O1 O 0.53014(13) 0.56282(8) 0.18730(8) 0.0166(3) Uani 1 1 d . . .
O2 O 0.59143(13) 0.72023(8) 0.16581(8) 0.0179(3) Uani 1 1 d . . .
N1 N 0.22649(16) 0.45787(9) 0.30913(9) 0.0140(3) Uani 1 1 d . . .
H1N H 0.1743 0.4208 0.3194 0.017 Uiso 1 1 d R . .
N2 N 0.46160(15) 0.43647(9) 0.23252(9) 0.0120(3) Uani 1 1 d . . .
N3 N 0.29112(15) 0.47537(9) 0.16607(9) 0.0131(3) Uani 1 1 d . . .
N4 N 0.34473(16) 0.81505(9) 0.04067(9) 0.0170(3) Uani 1 1 d . . .
H4N H 0.3587 0.7617 0.0265 0.020 Uiso 1 1 d R . .
N5 N 0.60750(15) 0.84137(9) 0.10844(9) 0.0130(3) Uani 1 1 d . . .
N6 N 0.45003(16) 0.83741(9) 0.19092(9) 0.0146(3) Uani 1 1 d . . .
C1 C 0.2432(2) 0.53696(11) 0.36895(11) 0.0152(4) Uani 1 1 d . . .
C2 C 0.3030(2) 0.52916(12) 0.44731(11) 0.0226(4) Uani 1 1 d . . .
H2A H 0.2435 0.4885 0.4610 0.034 Uiso 1 1 calc R . .
H2B H 0.3083 0.5798 0.4879 0.034 Uiso 1 1 calc R . .
H2C H 0.3956 0.5142 0.4434 0.034 Uiso 1 1 calc R . .
C3 C 0.1002(2) 0.56133(12) 0.37670(12) 0.0222(4) Uani 1 1 d . . .
H3A H 0.0606 0.5669 0.3268 0.033 Uiso 1 1 calc R . .
H3B H 0.1073 0.6119 0.4176 0.033 Uiso 1 1 calc R . .
H3C H 0.0406 0.5209 0.3907 0.033 Uiso 1 1 calc R . .
C4 C 0.3373(2) 0.59752(12) 0.34483(12) 0.0242(5) Uani 1 1 d . . .
H4A H 0.4282 0.5804 0.3395 0.036 Uiso 1 1 calc R . .
H4B H 0.3469 0.6488 0.3848 0.036 Uiso 1 1 calc R . .
H4C H 0.2972 0.6022 0.2946 0.036 Uiso 1 1 calc R . .
C5 C 0.5727(2) 0.39735(11) 0.26239(11) 0.0165(4) Uani 1 1 d . . .
C6 C 0.5561(2) 0.40134(14) 0.34681(12) 0.0298(5) Uani 1 1 d . . .
H6A H 0.5662 0.4567 0.3785 0.045 Uiso 1 1 calc R . .
H6B H 0.6270 0.3751 0.3672 0.045 Uiso 1 1 calc R . .
H6C H 0.4645 0.3747 0.3491 0.045 Uiso 1 1 calc R . .
C7 C 0.5653(2) 0.31179(12) 0.21280(13) 0.0234(4) Uani 1 1 d . . .
H7A H 0.4799 0.2811 0.2185 0.035 Uiso 1 1 calc R . .
H7B H 0.6448 0.2895 0.2302 0.035 Uiso 1 1 calc R . .
H7C H 0.5666 0.3097 0.1577 0.035 Uiso 1 1 calc R . .
C8 C 0.7118(2) 0.44347(12) 0.25949(13) 0.0224(4) Uani 1 1 d . . .
H8A H 0.7234 0.4398 0.2050 0.034 Uiso 1 1 calc R . .
H8B H 0.7862 0.4212 0.2821 0.034 Uiso 1 1 calc R . .
H8C H 0.7149 0.4990 0.2895 0.034 Uiso 1 1 calc R . .
C9 C 0.17945(19) 0.48871(12) 0.11069(11) 0.0171(4) Uani 1 1 d . . .
C10 C 0.0520(2) 0.50119(14) 0.15217(13) 0.0268(5) Uani 1 1 d . . .
H10A H 0.0250 0.4556 0.1706 0.040 Uiso 1 1 calc R . .
H10B H -0.0237 0.5071 0.1157 0.040 Uiso 1 1 calc R . .
H10C H 0.0725 0.5490 0.1970 0.040 Uiso 1 1 calc R . .
C11 C 0.2330(2) 0.56253(13) 0.08891(13) 0.0258(5) Uani 1 1 d . . .
H11A H 0.2553 0.6075 0.1364 0.039 Uiso 1 1 calc R . .
H11B H 0.1620 0.5737 0.0532 0.039 Uiso 1 1 calc R . .
H11C H 0.3162 0.5537 0.0632 0.039 Uiso 1 1 calc R . .
C12 C 0.1451(2) 0.41781(13) 0.03724(12) 0.0243(5) Uani 1 1 d . . .
H12A H 0.2274 0.4103 0.0104 0.037 Uiso 1 1 calc R . .
H12B H 0.0711 0.4274 0.0021 0.037 Uiso 1 1 calc R . .
H12C H 0.1149 0.3703 0.0521 0.037 Uiso 1 1 calc R . .
C13 C 0.6484(2) 0.59122(12) 0.15485(13) 0.0231(5) Uani 1 1 d . . .
H13A H 0.6246 0.5824 0.0980 0.028 Uiso 1 1 calc R . .
H13B H 0.7262 0.5622 0.1626 0.028 Uiso 1 1 calc R . .
C14 C 0.6889(2) 0.67747(12) 0.19530(14) 0.0239(5) Uani 1 1 d . . .
H14A H 0.6891 0.6879 0.2525 0.029 Uiso 1 1 calc R . .
H14B H 0.7830 0.6949 0.1853 0.029 Uiso 1 1 calc R . .
C15 C 0.2398(2) 0.82767(13) -0.01909(12) 0.0206(4) Uani 1 1 d . . .
C16 C 0.1637(2) 0.74518(14) -0.06158(14) 0.0317(5) Uani 1 1 d . . .
H16A H 0.2301 0.7106 -0.0838 0.048 Uiso 1 1 calc R . .
H16B H 0.0957 0.7481 -0.1037 0.048 Uiso 1 1 calc R . .
H16C H 0.1166 0.7238 -0.0245 0.048 Uiso 1 1 calc R . .
C17 C 0.1380(2) 0.88032(15) 0.02011(13) 0.0308(5) Uani 1 1 d . . .
H17A H 0.1001 0.8595 0.0601 0.046 Uiso 1 1 calc R . .
H17B H 0.0629 0.8811 -0.0193 0.046 Uiso 1 1 calc R . .
H17C H 0.1860 0.9341 0.0446 0.046 Uiso 1 1 calc R . .
C18 C 0.3084(2) 0.86356(13) -0.07625(12) 0.0236(5) Uani 1 1 d . . .
H18A H 0.3624 0.9148 -0.0475 0.035 Uiso 1 1 calc R . .
H18B H 0.2374 0.8709 -0.1146 0.035 Uiso 1 1 calc R . .
H18C H 0.3695 0.8281 -0.1034 0.035 Uiso 1 1 calc R . .
C19 C 0.72178(19) 0.85374(11) 0.06188(11) 0.0156(4) Uani 1 1 d . . .
C20 C 0.6588(2) 0.85481(13) -0.01844(12) 0.0245(5) Uani 1 1 d . . .
H20A H 0.5983 0.8050 -0.0442 0.037 Uiso 1 1 calc R . .
H20B H 0.7326 0.8613 -0.0503 0.037 Uiso 1 1 calc R . .
H20C H 0.6051 0.8988 -0.0125 0.037 Uiso 1 1 calc R . .
C21 C 0.8138(2) 0.93178(12) 0.10345(12) 0.0224(4) Uani 1 1 d . . .
H21A H 0.7587 0.9752 0.1097 0.034 Uiso 1 1 calc R . .
H21B H 0.8881 0.9397 0.0723 0.034 Uiso 1 1 calc R . .
H21C H 0.8537 0.9306 0.1551 0.034 Uiso 1 1 calc R . .
C22 C 0.8008(2) 0.78357(12) 0.05263(13) 0.0235(5) Uani 1 1 d . . .
H22A H 0.8475 0.7851 0.1037 0.035 Uiso 1 1 calc R . .
H22B H 0.8694 0.7860 0.0167 0.035 Uiso 1 1 calc R . .
H22C H 0.7363 0.7344 0.0315 0.035 Uiso 1 1 calc R . .
C23 C 0.3553(2) 0.84189(12) 0.25180(11) 0.0184(4) Uani 1 1 d . . .
C24 C 0.3910(2) 0.92090(13) 0.31591(13) 0.0295(5) Uani 1 1 d . . .
H24A H 0.4858 0.9257 0.3408 0.044 Uiso 1 1 calc R . .
H24B H 0.3272 0.9235 0.3552 0.044 Uiso 1 1 calc R . .
H24C H 0.3831 0.9642 0.2928 0.044 Uiso 1 1 calc R . .
C25 C 0.2076(2) 0.83297(14) 0.21322(13) 0.0265(5) Uani 1 1 d . . .
H25A H 0.1971 0.8769 0.1914 0.040 Uiso 1 1 calc R . .
H25B H 0.1439 0.8334 0.2523 0.040 Uiso 1 1 calc R . .
H25C H 0.1867 0.7829 0.1712 0.040 Uiso 1 1 calc R . .
C26 C 0.3734(2) 0.77394(13) 0.28649(13) 0.0268(5) Uani 1 1 d . . .
H26A H 0.3502 0.7236 0.2450 0.040 Uiso 1 1 calc R . .
H26B H 0.3122 0.7753 0.3269 0.040 Uiso 1 1 calc R . .
H26C H 0.4694 0.7794 0.3097 0.040 Uiso 1 1 calc R . .
S5 S -0.01869(5) 0.34574(3) 0.39024(3) 0.01668(11) Uani 1 1 d . . .
S6 S -0.07651(6) 0.21522(3) 0.59314(3) 0.02257(12) Uani 1 1 d . . .
P5 P 0.02278(5) 0.24089(3) 0.38768(3) 0.01143(10) Uani 1 1 d . . .
P6 P -0.00752(5) 0.17827(3) 0.49451(3) 0.01303(10) Uani 1 1 d . . .
O3 O 0.03763(14) 0.09335(8) 0.48128(8) 0.0186(3) Uani 1 1 d . . .
N7 N 0.07826(16) 0.20091(9) 0.30494(9) 0.0147(3) Uani 1 1 d . . .
H7N H 0.0985 0.2410 0.2837 0.018 Uiso 1 1 d R . .
N8 N -0.09731(15) 0.17865(9) 0.41067(9) 0.0133(3) Uani 1 1 d . . .
N9 N 0.11928(15) 0.23122(9) 0.46697(9) 0.0119(3) Uani 1 1 d . . .
C27 C 0.1301(2) 0.12481(11) 0.26791(11) 0.0176(4) Uani 1 1 d . . .
C28 C 0.2877(2) 0.13725(13) 0.28220(14) 0.0304(5) Uani 1 1 d . . .
H28A H 0.3237 0.1834 0.2668 0.046 Uiso 1 1 calc R . .
H28B H 0.3224 0.0904 0.2511 0.046 Uiso 1 1 calc R . .
H28C H 0.3180 0.1459 0.3379 0.046 Uiso 1 1 calc R . .
C29 C 0.0827(2) 0.10391(12) 0.18043(12) 0.0246(5) Uani 1 1 d . . .
H29A H -0.0183 0.0975 0.1715 0.037 Uiso 1 1 calc R . .
H29B H 0.1146 0.0544 0.1533 0.037 Uiso 1 1 calc R . .
H29C H 0.1212 0.1463 0.1603 0.037 Uiso 1 1 calc R . .
C30 C 0.0733(2) 0.05815(12) 0.29884(12) 0.0258(5) Uani 1 1 d . . .
H30A H 0.1082 0.0702 0.3544 0.039 Uiso 1 1 calc R . .
H30B H 0.1028 0.0087 0.2695 0.039 Uiso 1 1 calc R . .
H30C H -0.0277 0.0525 0.2926 0.039 Uiso 1 1 calc R . .
C31 C -0.24864(19) 0.15790(12) 0.38390(13) 0.0204(4) Uani 1 1 d . . .
C32 C -0.2721(2) 0.14700(14) 0.29626(13) 0.0302(5) Uani 1 1 d . . .
H32A H -0.2361 0.1960 0.2857 0.045 Uiso 1 1 calc R . .
H32B H -0.3712 0.1340 0.2779 0.045 Uiso 1 1 calc R . .
H32C H -0.2243 0.1040 0.2688 0.045 Uiso 1 1 calc R . .
C33 C -0.2984(2) 0.08102(13) 0.40087(15) 0.0291(5) Uani 1 1 d . . .
H33A H -0.2481 0.0393 0.3733 0.044 Uiso 1 1 calc R . .
H33B H -0.3974 0.0659 0.3829 0.044 Uiso 1 1 calc R . .
H33C H -0.2817 0.0884 0.4573 0.044 Uiso 1 1 calc R . .
C34 C -0.3249(2) 0.22378(13) 0.42767(15) 0.0305(5) Uani 1 1 d . . .
H34A H -0.3102 0.2297 0.4839 0.046 Uiso 1 1 calc R . .
H34B H -0.4238 0.2104 0.4089 0.046 Uiso 1 1 calc R . .
H34C H -0.2895 0.2735 0.4183 0.046 Uiso 1 1 calc R . .
C35 C 0.25043(19) 0.27822(11) 0.51329(11) 0.0169(4) Uani 1 1 d . . .
C36 C 0.33458(19) 0.31049(11) 0.45909(11) 0.0181(4) Uani 1 1 d . . .
H36A H 0.3550 0.2665 0.4167 0.027 Uiso 1 1 calc R . .
H36B H 0.4212 0.3413 0.4887 0.027 Uiso 1 1 calc R . .
H36C H 0.2818 0.3444 0.4369 0.027 Uiso 1 1 calc R . .
C37 C 0.2200(2) 0.34722(13) 0.57905(13) 0.0295(5) Uani 1 1 d . . .
H37A H 0.1668 0.3809 0.5568 0.044 Uiso 1 1 calc R . .
H37B H 0.3070 0.3781 0.6080 0.044 Uiso 1 1 calc R . .
H37C H 0.1666 0.3270 0.6146 0.044 Uiso 1 1 calc R . .
C38 C 0.3289(2) 0.22266(14) 0.54582(13) 0.0281(5) Uani 1 1 d . . .
H38A H 0.2742 0.2026 0.5810 0.042 Uiso 1 1 calc R . .
H38B H 0.4174 0.2514 0.5748 0.042 Uiso 1 1 calc R . .
H38C H 0.3455 0.1783 0.5025 0.042 Uiso 1 1 calc R . .
C39 C 0.0043(2) 0.04075(11) 0.52697(12) 0.0242(5) Uani 1 1 d . . .
H39A H -0.0849 0.0491 0.5473 0.029 Uiso 1 1 calc R . .
H39B H 0.0769 0.0498 0.5718 0.029 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 P1 N3 114.16(8) . . ?
N1 P1 N2 114.65(8) . . ?
N3 P1 N2 82.86(7) . . ?
N1 P1 S1 108.40(6) . . ?
N3 P1 S1 117.06(6) . . ?
N2 P1 S1 118.13(6) . . ?
O1 P2 N3 106.14(8) . . ?
O1 P2 N2 108.10(8) . . ?
N3 P2 N2 84.52(7) . . ?
O1 P2 S2 113.08(6) . . ?
N3 P2 S2 121.53(6) . . ?
N2 P2 S2 119.71(6) . . ?
O2 P3 N6 105.22(8) . . ?
O2 P3 N5 107.82(8) . . ?
N6 P3 N5 84.58(8) . . ?
O2 P3 S3 112.19(6) . . ?
N6 P3 S3 122.83(6) . . ?
N5 P3 S3 120.53(6) . . ?
N4 P4 N5 107.89(8) . . ?
N4 P4 N6 108.43(8) . . ?
N5 P4 N6 82.83(7) . . ?
N4 P4 S4 114.86(6) . . ?
N5 P4 S4 119.35(6) . . ?
N6 P4 S4 119.06(6) . . ?
C13 O1 P2 121.94(12) . . ?
C14 O2 P3 122.56(12) . . ?
C1 N1 P1 137.22(13) . . ?
C1 N1 H1N 115.3 . . ?
P1 N1 H1N 107.4 . . ?
C5 N2 P2 127.90(12) . . ?
C5 N2 P1 130.88(12) . . ?
P2 N2 P1 94.88(8) . . ?
C9 N3 P2 128.40(12) . . ?
C9 N3 P1 130.99(12) . . ?
P2 N3 P1 95.06(8) . . ?
C15 N4 P4 133.96(14) . . ?
C15 N4 H4N 109.6 . . ?
P4 N4 H4N 115.5 . . ?
C19 N5 P3 129.96(12) . . ?
C19 N5 P4 131.73(12) . . ?
P3 N5 P4 96.18(8) . . ?
C23 N6 P3 129.93(13) . . ?
C23 N6 P4 132.65(13) . . ?
P3 N6 P4 95.88(8) . . ?
N1 C1 C3 107.63(15) . . ?
N1 C1 C4 110.79(15) . . ?
C3 C1 C4 110.79(17) . . ?
N1 C1 C2 108.65(15) . . ?
C3 C1 C2 108.53(16) . . ?
C4 C1 C2 110.36(17) . . ?
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 . . ?
N2 C5 C6 108.17(15) . . ?
N2 C5 C7 111.38(16) . . ?
C6 C5 C7 110.38(17) . . ?
N2 C5 C8 107.89(15) . . ?
C6 C5 C8 109.46(17) . . ?
C7 C5 C8 109.50(16) . . ?
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 . . ?
N3 C9 C10 108.49(15) . . ?
N3 C9 C11 107.05(15) . . ?
C10 C9 C11 110.67(17) . . ?
N3 C9 C12 110.73(16) . . ?
C10 C9 C12 109.74(17) . . ?
C11 C9 C12 110.12(17) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 C14 108.64(16) . . ?
O1 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
O1 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
O2 C14 C13 108.65(17) . . ?
O2 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
O2 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
N4 C15 C18 111.36(16) . . ?
N4 C15 C16 104.45(17) . . ?
C18 C15 C16 110.44(17) . . ?
N4 C15 C17 111.13(16) . . ?
C18 C15 C17 109.72(18) . . ?
C16 C15 C17 109.63(18) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C22 106.96(15) . . ?
N5 C19 C20 108.45(15) . . ?
C22 C19 C20 109.33(17) . . ?
N5 C19 C21 109.99(15) . . ?
C22 C19 C21 111.93(16) . . ?
C20 C19 C21 110.07(16) . . ?
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 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C25 108.73(16) . . ?
N6 C23 C24 110.23(16) . . ?
C25 C23 C24 110.13(18) . . ?
N6 C23 C26 107.50(16) . . ?
C25 C23 C26 110.18(17) . . ?
C24 C23 C26 110.02(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N7 P5 N8 112.47(8) . . ?
N7 P5 N9 113.87(8) . . ?
N8 P5 N9 83.35(7) . . ?
N7 P5 S5 109.07(6) . . ?
N8 P5 S5 118.41(6) . . ?
N9 P5 S5 117.86(6) . . ?
O3 P6 N9 105.26(7) . . ?
O3 P6 N8 107.33(8) . . ?
N9 P6 N8 84.48(8) . . ?
O3 P6 S6 112.23(5) . . ?
N9 P6 S6 122.46(6) . . ?
N8 P6 S6 121.29(6) . . ?
C39 O3 P6 125.31(12) . . ?
C27 N7 P5 135.98(13) . . ?
C27 N7 H7N 116.4 . . ?
P5 N7 H7N 105.8 . . ?
C31 N8 P6 129.82(13) . . ?
C31 N8 P5 130.42(13) . . ?
P6 N8 P5 95.88(8) . . ?
C35 N9 P6 129.70(12) . . ?
C35 N9 P5 131.07(12) . . ?
P6 N9 P5 95.60(8) . . ?
N7 C27 C30 112.51(16) . . ?
N7 C27 C29 106.21(15) . . ?
C30 C27 C29 109.52(17) . . ?
N7 C27 C28 109.30(16) . . ?
C30 C27 C28 109.68(18) . . ?
C29 C27 C28 109.54(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N8 C31 C32 108.46(16) . . ?
N8 C31 C33 108.16(16) . . ?
C32 C31 C33 110.09(18) . . ?
N8 C31 C34 109.91(16) . . ?
C32 C31 C34 110.19(18) . . ?
C33 C31 C34 109.99(18) . . ?
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 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N9 C35 C36 108.65(15) . . ?
N9 C35 C37 110.53(16) . . ?
C36 C35 C37 108.84(17) . . ?
N9 C35 C38 107.57(16) . . ?
C36 C35 C38 110.13(16) . . ?
C37 C35 C38 111.08(18) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O3 C39 C39 106.0(2) . 2_556 ?
O3 C39 H39A 110.5 . . ?
C39 C39 H39A 110.5 2_556 . ?
O3 C39 H39B 110.5 . . ?
C39 C39 H39B 110.5 2_556 . ?
H39A C39 H39B 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 P1 1.9405(7) . ?
S2 P2 1.9293(7) . ?
S3 P3 1.9253(7) . ?
S4 P4 1.9230(7) . ?
P1 N1 1.6239(15) . ?
P1 N3 1.7008(15) . ?
P1 N2 1.7031(15) . ?
P2 O1 1.5863(13) . ?
P2 N3 1.6734(16) . ?
P2 N2 1.6758(15) . ?
P3 O2 1.5947(14) . ?
P3 N6 1.6677(16) . ?
P3 N5 1.6678(16) . ?
P4 N4 1.6308(16) . ?
P4 N5 1.6923(16) . ?
P4 N6 1.7004(16) . ?
O1 C13 1.450(2) . ?
O2 C14 1.441(2) . ?
N1 C1 1.494(2) . ?
N1 H1N 0.8629 . ?
N2 C5 1.496(2) . ?
N3 C9 1.498(2) . ?
N4 C15 1.501(2) . ?
N4 H4N 0.9417 . ?
N5 C19 1.492(2) . ?
N6 C23 1.489(2) . ?
C1 C3 1.523(3) . ?
C1 C4 1.524(3) . ?
C1 C2 1.524(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.521(3) . ?
C5 C7 1.524(3) . ?
C5 C8 1.529(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(3) . ?
C9 C11 1.528(3) . ?
C9 C12 1.529(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.495(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C18 1.521(3) . ?
C15 C16 1.525(3) . ?
C15 C17 1.529(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C22 1.522(3) . ?
C19 C20 1.523(3) . ?
C19 C21 1.526(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.523(3) . ?
C23 C24 1.529(3) . ?
C23 C26 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S5 P5 1.9454(7) . ?
S6 P6 1.9196(7) . ?
P5 N7 1.6266(15) . ?
P5 N8 1.6884(15) . ?
P5 N9 1.6988(16) . ?
P6 O3 1.5842(13) . ?
P6 N9 1.6737(15) . ?
P6 N8 1.6767(16) . ?
O3 C39 1.439(2) . ?
N7 C27 1.499(2) . ?
N7 H7N 0.9109 . ?
N8 C31 1.494(2) . ?
N9 C35 1.494(2) . ?
C27 C30 1.521(3) . ?
C27 C29 1.524(3) . ?
C27 C28 1.528(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.522(3) . ?
C31 C33 1.524(3) . ?
C31 C34 1.529(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.522(3) . ?
C35 C37 1.524(3) . ?
C35 C38 1.526(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C39 1.490(4) 2_556 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7N S1 0.91 2.62 3.4776(16) 156.9 .
N1 H1N S5 0.86 2.80 3.6229(16) 160.3 .
