#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100433.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_2100433
_journal_coeditor_code         DE5025
_journal_date_accepted         2006-01-08
_journal_date_recd_electronic  2005-11-02
_journal_issue                 2
_journal_name_full             'Acta Crystallographica, Section B'
_journal_page_first            321
_journal_page_last             329
_journal_paper_category        FA
_journal_volume                62
_journal_year                  2006
_chemical_formula_moiety       ?
_chemical_formula_sum          'C16 H40 Cl2 N7 P3'
_chemical_formula_weight       494.36
_chemical_melting_point        156\%C
_chemical_name_common          ?
_chemical_name_systematic
;
1,1-bis(tert-butylamino)-3-tert-butylamino,3,5,5-tetrachlorocyclotriphosphazene
;
_symmetry_cell_setting         Monoclinic
_symmetry_space_group_name_H-M P2(1)/n
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary   direct
_atom_sites_solution_secondary difmap
_audit_creation_method         SHELXL-97
_cell_angle_alpha              90.00
_cell_angle_beta               95.9030(10)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 12.5207(2)
_cell_length_b                 16.1282(2)
_cell_length_c                 13.1311(2)
_cell_measurement_reflns_used  16145
_cell_measurement_temperature  120(2)
_cell_measurement_theta_max    27.48
_cell_measurement_theta_min    2.91
_cell_volume                   2637.59(7)
_computing_cell_refinement     'DENZO & COLLECT'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_data_reduction      'DENZO & COLLECT'
_computing_molecular_graphics  ?
_computing_publication_material ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type 'Nonius KappaCCD'
_diffrn_measurement_method     '\f & \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'Nonius FR591 rotating anode'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71073
_diffrn_reflns_av_R_equivalents 0.0566
_diffrn_reflns_av_sigmaI/netI  0.0370
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_k_max     20
_diffrn_reflns_limit_k_min     -20
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_number          29576
_diffrn_reflns_theta_full      27.48
_diffrn_reflns_theta_max       27.48
_diffrn_reflns_theta_min       2.97
_diffrn_standards_decay_%      ?
_exptl_absorpt_coefficient_mu  0.445
_exptl_absorpt_correction_T_max 0.8970
_exptl_absorpt_correction_T_min 0.8422
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'SORTAV (Blessing, 1997)'
_exptl_crystal_colour          Colourless
_exptl_crystal_density_diffrn  1.245
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     Block
_exptl_crystal_F_000           1056
_exptl_crystal_size_max        0.40
_exptl_crystal_size_mid        0.25
_exptl_crystal_size_min        0.25
_refine_diff_density_max       0.270
_refine_diff_density_min       -0.334
_refine_ls_extinction_coef     0.0099(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method   SHELXL
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   270
_refine_ls_number_reflns       5994
_refine_ls_number_restraints   0
_refine_ls_restrained_S_all    1.038
_refine_ls_R_factor_all        0.0477
_refine_ls_R_factor_gt         0.0382
_refine_ls_shift/su_max        0.030
_refine_ls_shift/su_mean       0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+1.1457P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0943
_refine_ls_wR_factor_ref       0.1003
_reflns_number_gt              5106
_reflns_number_total           5994
_reflns_threshold_expression   >2sigma(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
H H1 0.5933(18) -0.0370(13) 0.5905(17) 0.042(6) Uiso d . 1 . .
H H11 0.4996(18) 0.1429(14) 0.6398(17) 0.045(6) Uiso d . 1 . .
H H31 0.5229(18) 0.2541(14) 0.3219(17) 0.042(7) Uiso d . 1 . .
H H21 0.6316(19) 0.0881(16) 0.3033(19) 0.055(7) Uiso d . 1 . .
P P1 0.63377(3) 0.08705(2) 0.58445(3) 0.02532(12) Uani d . 1 . .
P P3 0.63247(3) 0.18505(3) 0.40326(3) 0.02778(12) Uani d . 1 . .
P P2 0.80248(3) 0.19328(3) 0.55589(4) 0.03258(13) Uani d . 1 . .
Cl Cl2 0.84288(5) 0.29406(3) 0.64477(4) 0.05608(16) Uani d . 1 . .
Cl Cl1 0.95356(4) 0.15530(4) 0.53476(5) 0.05977(17) Uani d . 1 . .
N N3 0.58128(11) 0.11988(8) 0.47570(10) 0.0278(3) Uani d . 1 . .
N N5 0.54212(12) 0.10666(9) 0.66307(11) 0.0304(3) Uani d . 1 . .
N N4 0.64835(12) -0.01365(9) 0.59446(11) 0.0301(3) Uani d . 1 . .
N N1 0.75032(11) 0.12700(9) 0.62159(11) 0.0325(3) Uani d . 1 . .
N N2 0.74589(12) 0.22426(9) 0.45138(11) 0.0350(3) Uani d . 1 . .
C C3 0.76775(17) -0.04221(12) 0.45807(16) 0.0447(5) Uani d . 1 . .
H H3A 0.7933 0.0152 0.4587 0.067 Uiso calc R 1 . .
H H3B 0.7042 -0.0477 0.4084 0.067 Uiso calc R 1 . .
H H3C 0.8244 -0.0792 0.4388 0.067 Uiso calc R 1 . .
N N6 0.64041(14) 0.13570(10) 0.29421(11) 0.0364(3) Uani d . 1 . .
N N7 0.55544(14) 0.26399(10) 0.36771(13) 0.0377(4) Uani d . 1 . .
C C1 0.73873(14) -0.06543(11) 0.56431(14) 0.0333(4) Uani d . 1 . .
C C5 0.55491(15) 0.11040(11) 0.77714(13) 0.0363(4) Uani d . 1 . .
C C2 0.83600(16) -0.05749(14) 0.64443(18) 0.0503(5) Uani d . 1 . .
H H2A 0.8152 -0.0727 0.7119 0.076 Uiso calc R 1 . .
H H2B 0.8619 -0.0001 0.6462 0.076 Uiso calc R 1 . .
H H2C 0.8932 -0.0946 0.6265 0.076 Uiso calc R 1 . .
C C4 0.69899(17) -0.15479(11) 0.56321(16) 0.0435(5) Uani d . 1 . .
H H4A 0.6803 -0.1698 0.6315 0.065 Uiso calc R 1 . .
H H4B 0.7557 -0.1918 0.5439 0.065 Uiso calc R 1 . .
H H4C 0.6354 -0.1603 0.5135 0.065 Uiso calc R 1 . .
C C9 0.71139(18) 0.15448(13) 0.21300(14) 0.0462(5) Uani d . 1 . .
C C13 0.53940(17) 0.34388(12) 0.41971(17) 0.0451(5) Uani d . 1 . .
C C14 0.5342(2) 0.33081(15) 0.53378(19) 0.0596(6) Uani d . 1 . .
H H14A 0.6028 0.3083 0.5646 0.089 Uiso calc R 1 . .
H H14B 0.4764 0.2918 0.5442 0.089 Uiso calc R 1 . .
H H14C 0.5202 0.3839 0.5661 0.089 Uiso calc R 1 . .
C C7 0.6104(2) 0.19089(16) 0.81287(18) 0.0641(7) Uani d . 1 . .
H H7A 0.5687 0.2381 0.7835 0.096 Uiso calc R 1 . .
H H7B 0.6826 0.1923 0.7904 0.096 Uiso calc R 1 . .
H H7C 0.6156 0.1940 0.8878 0.096 Uiso calc R 1 . .
C C11 0.7121(2) 0.24687(15) 0.19187(18) 0.0636(7) Uani d . 1 . .
H H11A 0.6387 0.2656 0.1706 0.095 Uiso calc R 1 . .
H H11B 0.7578 0.2583 0.1372 0.095 Uiso calc R 1 . .
H H11C 0.7402 0.2764 0.2542 0.095 Uiso calc R 1 . .
C C6 0.4424(2) 0.10919(19) 0.81066(19) 0.0659(7) Uani d . 1 . .
H H6A 0.4021 0.1574 0.7819 0.099 Uiso calc R 1 . .
H H6B 0.4467 0.1112 0.8856 0.099 Uiso calc R 1 . .
H H6C 0.4056 0.0582 0.7861 0.099 Uiso calc R 1 . .
C C8 0.6176(2) 0.03628(16) 0.82168(16) 0.0665(7) Uani d . 1 . .
H H8A 0.6902 0.0373 0.8000 0.100 Uiso calc R 1 . .
H H8B 0.5812 -0.0149 0.7973 0.100 Uiso calc R 1 . .
H H8C 0.6220 0.0384 0.8966 0.100 Uiso calc R 1 . .
C C16 0.6307(3) 0.40328(15) 0.4028(3) 0.0764(8) Uani d . 1 . .
H H16A 0.6335 0.4117 0.3292 0.115 Uiso calc R 1 . .
H H16B 0.6989 0.3797 0.4329 0.115 Uiso calc R 1 . .
H H16C 0.6184 0.4566 0.4355 0.115 Uiso calc R 1 . .
C C15 0.4322(2) 0.37871(17) 0.3725(3) 0.0849(10) Uani d . 1 . .
H H15A 0.4350 0.3874 0.2990 0.127 Uiso calc R 1 . .
H H15B 0.4180 0.4316 0.4052 0.127 Uiso calc R 1 . .
H H15C 0.3746 0.3394 0.3830 0.127 Uiso calc R 1 . .
C C10 0.8250(2) 0.1240(2) 0.2457(2) 0.0788(9) Uani d . 1 . .
H H10A 0.8236 0.0642 0.2588 0.118 Uiso calc R 1 . .
H H10B 0.8537 0.1529 0.3082 0.118 Uiso calc R 1 . .
H H10C 0.8708 0.1352 0.1911 0.118 Uiso calc R 1 . .
C C12 0.6643(3) 0.1099(2) 0.11594(18) 0.0873(10) Uani d . 1 . .
H H12A 0.6638 0.0500 0.1284 0.131 Uiso calc R 1 . .
H H12B 0.7083 0.1219 0.0601 0.131 Uiso calc R 1 . .
H H12C 0.5908 0.1292 0.0971 0.131 Uiso calc R 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 0.0261(2) 0.0272(2) 0.0223(2) 0.00094(15) 0.00046(15) -0.00082(15)
P3 0.0311(2) 0.0283(2) 0.0236(2) -0.00109(16) 0.00111(16) 0.00031(16)
P2 0.0271(2) 0.0378(3) 0.0321(2) -0.00539(17) -0.00020(18) -0.00413(18)
Cl2 0.0661(4) 0.0490(3) 0.0506(3) -0.0197(2) -0.0065(3) -0.0131(2)
Cl1 0.0278(2) 0.0839(4) 0.0679(4) 0.0016(2) 0.0064(2) -0.0007(3)
N3 0.0272(7) 0.0316(7) 0.0239(7) -0.0024(5) -0.0019(5) 0.0015(5)
N5 0.0323(7) 0.0341(7) 0.0250(7) 0.0063(6) 0.0037(6) 0.0000(6)
N4 0.0301(7) 0.0276(7) 0.0326(7) 0.0019(6) 0.0033(6) 0.0001(6)
N1 0.0290(7) 0.0383(8) 0.0286(7) -0.0027(6) -0.0047(6) -0.0004(6)
N2 0.0340(8) 0.0384(8) 0.0321(8) -0.0085(6) 0.0014(6) 0.0027(6)
C3 0.0504(11) 0.0439(11) 0.0419(11) 0.0110(9) 0.0143(9) -0.0009(8)
N6 0.0513(9) 0.0328(8) 0.0255(7) -0.0035(7) 0.0064(7) 0.0005(6)
N7 0.0455(9) 0.0316(8) 0.0337(9) 0.0034(7) -0.0059(7) 0.0000(7)
C1 0.0341(9) 0.0323(9) 0.0332(9) 0.0085(7) 0.0015(7) -0.0014(7)
C5 0.0450(10) 0.0392(9) 0.0254(8) -0.0006(8) 0.0074(7) -0.0039(7)
C2 0.0401(10) 0.0528(12) 0.0551(13) 0.0142(9) -0.0099(10) -0.0050(10)
C4 0.0521(11) 0.0316(9) 0.0459(11) 0.0090(8) 0.0010(9) 0.0004(8)
C9 0.0626(13) 0.0510(12) 0.0271(9) -0.0049(10) 0.0139(9) 0.0026(8)
C13 0.0525(12) 0.0300(9) 0.0525(12) 0.0056(8) 0.0040(10) -0.0013(8)
C14 0.0730(16) 0.0506(13) 0.0573(14) 0.0064(11) 0.0169(12) -0.0156(11)
C7 0.0888(19) 0.0628(15) 0.0413(12) -0.0232(13) 0.0095(12) -0.0190(11)
C11 0.0826(18) 0.0592(14) 0.0522(14) -0.0116(12) 0.0224(12) 0.0149(11)
C6 0.0584(14) 0.0952(19) 0.0476(13) -0.0038(13) 0.0223(11) -0.0077(13)
C8 0.103(2) 0.0694(16) 0.0267(10) 0.0293(14) 0.0026(11) 0.0066(10)
C16 0.097(2) 0.0361(12) 0.101(2) -0.0156(12) 0.0297(18) -0.0048(13)
C15 0.091(2) 0.0548(15) 0.102(2) 0.0380(14) -0.0250(18) -0.0109(15)
C10 0.0745(18) 0.112(2) 0.0562(15) 0.0246(16) 0.0362(14) 0.0176(15)
C12 0.134(3) 0.099(2) 0.0318(12) -0.043(2) 0.0274(15) -0.0190(13)
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 P1 N1 . . 114.26(7) ?
N3 P1 N4 . . 115.59(8) ?
N1 P1 N4 . . 106.27(8) ?
N3 P1 N5 . . 104.28(7) ?
N1 P1 N5 . . 113.40(8) ?
N4 P1 N5 . . 102.63(8) ?
N3 P3 N2 . . 114.45(7) ?
N3 P3 N7 . . 114.94(8) ?
N2 P3 N7 . . 105.93(8) ?
N3 P3 N6 . . 105.27(8) ?
N2 P3 N6 . . 113.43(8) ?
N7 P3 N6 . . 102.36(9) ?
N1 P2 N2 . . 121.88(8) ?
N1 P2 Cl2 . . 108.91(6) ?
N2 P2 Cl2 . . 108.20(6) ?
N1 P2 Cl1 . . 108.50(6) ?
N2 P2 Cl1 . . 108.72(6) ?
Cl2 P2 Cl1 . . 97.99(3) ?
P3 N3 P1 . . 126.65(9) ?
C5 N5 P1 . . 128.76(12) ?
C5 N5 H11 . . 109.9(16) ?
P1 N5 H11 . . 111.5(16) ?
C1 N4 P1 . . 127.94(13) ?
C1 N4 H1 . . 113.6(16) ?
P1 N4 H1 . . 112.4(16) ?
P2 N1 P1 . . 121.38(9) ?
P2 N2 P3 . . 121.19(9) ?
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 ?
C9 N6 P3 . . 128.14(14) ?
C9 N6 H21 . . 114.3(18) ?
P3 N6 H21 . . 108.4(18) ?
C13 N7 P3 . . 130.48(14) ?
C13 N7 H31 . . 119.5(19) ?
P3 N7 H31 . . 109.7(19) ?
N4 C1 C3 . . 111.34(14) ?
N4 C1 C4 . . 106.02(15) ?
C3 C1 C4 . . 109.39(16) ?
N4 C1 C2 . . 110.01(15) ?
C3 C1 C2 . . 111.16(17) ?
C4 C1 C2 . . 108.75(16) ?
N5 C5 C8 . . 110.72(15) ?
N5 C5 C6 . . 106.48(16) ?
C8 C5 C6 . . 109.7(2) ?
N5 C5 C7 . . 110.01(16) ?
C8 C5 C7 . . 110.6(2) ?
C6 C5 C7 . . 109.21(19) ?
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 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 ?
N6 C9 C11 . . 110.26(17) ?
N6 C9 C10 . . 109.96(17) ?
C11 C9 C10 . . 110.2(2) ?
N6 C9 C12 . . 107.14(18) ?
C11 C9 C12 . . 108.6(2) ?
C10 C9 C12 . . 110.6(2) ?
N7 C13 C14 . . 110.79(16) ?
N7 C13 C15 . . 106.74(18) ?
C14 C13 C15 . . 109.0(2) ?
N7 C13 C16 . . 109.87(18) ?
C14 C13 C16 . . 109.8(2) ?
C15 C13 C16 . . 110.5(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 ?
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 ?
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 ?
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 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 ?
C13 C16 H16A . . 109.5 ?
C13 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C13 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 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 ?
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 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 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 N3 . 1.5995(13) ?
P1 N1 . 1.6236(14) ?
P1 N4 . 1.6380(15) ?
P1 N5 . 1.6512(14) ?
P3 N3 . 1.5956(14) ?
P3 N2 . 1.6221(15) ?
P3 N7 . 1.6361(16) ?
P3 N6 . 1.6502(16) ?
P2 N1 . 1.5586(15) ?
P2 N2 . 1.5604(15) ?
P2 Cl2 . 2.0343(7) ?
P2 Cl1 . 2.0343(7) ?
N5 C5 . 1.491(2) ?
N5 H11 . 0.83(2) ?
N4 C1 . 1.492(2) ?
N4 H1 . 0.78(2) ?
C3 C1 . 1.524(3) ?
C3 H3A . 0.9800 ?
C3 H3B . 0.9800 ?
C3 H3C . 0.9800 ?
N6 C9 . 1.488(2) ?
N6 H21 . 0.79(2) ?
N7 C13 . 1.482(2) ?
N7 H31 . 0.71(2) ?
C1 C4 . 1.524(3) ?
C1 C2 . 1.531(3) ?
C5 C8 . 1.514(3) ?
C5 C6 . 1.519(3) ?
C5 C7 . 1.524(3) ?
C2 H2A . 0.9800 ?
C2 H2B . 0.9800 ?
C2 H2C . 0.9800 ?
C4 H4A . 0.9800 ?
C4 H4B . 0.9800 ?
C4 H4C . 0.9800 ?
C9 C11 . 1.516(3) ?
C9 C10 . 1.525(4) ?
C9 C12 . 1.528(3) ?
C13 C14 . 1.521(3) ?
C13 C15 . 1.527(3) ?
C13 C16 . 1.525(3) ?
C14 H14A . 0.9800 ?
C14 H14B . 0.9800 ?
C14 H14C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C11 H11A . 0.9800 ?
C11 H11B . 0.9800 ?
C11 H11C . 0.9800 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C16 H16A . 0.9800 ?
C16 H16B . 0.9800 ?
C16 H16C . 0.9800 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 P3 N3 P1 . . . . -3.94(14) ?
N7 P3 N3 P1 . . . . -126.90(11) ?
N6 P3 N3 P1 . . . . 121.29(11) ?
N1 P1 N3 P3 . . . . 0.75(14) ?
N4 P1 N3 P3 . . . . -123.07(11) ?
N5 P1 N3 P3 . . . . 125.09(11) ?
N3 P1 N5 C5 . . . . -162.53(15) ?
N1 P1 N5 C5 . . . . -37.63(17) ?
N4 P1 N5 C5 . . . . 76.55(16) ?
N3 P1 N4 C1 . . . . 84.84(16) ?
N1 P1 N4 C1 . . . . -43.07(16) ?
N5 P1 N4 C1 . . . . -162.36(14) ?
N2 P2 N1 P1 . . . . -0.23(15) ?
Cl2 P2 N1 P1 . . . . 126.77(9) ?
Cl1 P2 N1 P1 . . . . -127.59(9) ?
N3 P1 N1 P2 . . . . 1.51(14) ?
N4 P1 N1 P2 . . . . 130.20(10) ?
N5 P1 N1 P2 . . . . -117.82(11) ?
N1 P2 N2 P3 . . . . -3.33(16) ?
Cl2 P2 N2 P3 . . . . -130.64(9) ?
Cl1 P2 N2 P3 . . . . 123.93(10) ?
N3 P3 N2 P2 . . . . 5.12(14) ?
N7 P3 N2 P2 . . . . 132.81(11) ?
N6 P3 N2 P2 . . . . -115.70(12) ?
N3 P3 N6 C9 . . . . -158.29(17) ?
N2 P3 N6 C9 . . . . -32.4(2) ?
N7 P3 N6 C9 . . . . 81.23(19) ?
N3 P3 N7 C13 . . . . 85.23(19) ?
N2 P3 N7 C13 . . . . -42.2(2) ?
N6 P3 N7 C13 . . . . -161.24(18) ?
P1 N4 C1 C3 . . . . -46.5(2) ?
P1 N4 C1 C4 . . . . -165.37(13) ?
P1 N4 C1 C2 . . . . 77.2(2) ?
P1 N5 C5 C8 . . . . -47.0(2) ?
P1 N5 C5 C6 . . . . -166.22(16) ?
P1 N5 C5 C7 . . . . 75.6(2) ?
P3 N6 C9 C11 . . . . -44.4(3) ?
P3 N6 C9 C10 . . . . 77.4(2) ?
P3 N6 C9 C12 . . . . -162.41(19) ?
P3 N7 C13 C14 . . . . -41.1(3) ?
P3 N7 C13 C15 . . . . -159.7(2) ?
P3 N7 C13 C16 . . . . 80.4(2) ?