#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180484 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/53/7215365.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_7215365
loop_
_publ_author_name
'Reynes, Mathias'
'Dautel, Olivier J.'
'Virieux, David'
'Flot, David'
'Moreau, Joël J. E.'
_publ_section_title
;
 Synthesis and crystal structure of
 tris(2,3-triphenylenedioxy)cyclotriphosphazene: a new clathration system
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6050
_journal_paper_doi               10.1039/c1ce05529a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C66 H35 Cl6 N3 O6 P3'
_chemical_formula_weight         1271.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                94.818(3)
_cell_angle_beta                 99.983(5)
_cell_angle_gamma                98.226(6)
_cell_formula_units_Z            2
_cell_length_a                   8.769(2)
_cell_length_b                   15.024(2)
_cell_length_c                   21.216(2)
_cell_measurement_reflns_used    21428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      1.2
_cell_volume                     2707.4(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       mxCuBE
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'enCIFer, WinGX'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_type            'marMOSAIC 225'
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'ESRF-EMBL MD2M diffractometer'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         'ESRF synchrotron'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.87260
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30257
_diffrn_reflns_theta_full        30.77
_diffrn_reflns_theta_max         30.77
_diffrn_reflns_theta_min         1.20
_diffrn_source_type              'ID23-2 gemini-microfocus'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.468
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.086
_refine_diff_density_min         -1.303
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     791
_refine_ls_number_reflns         7949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0669
_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)+(0.1163P)²+5.3925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                6770
_reflns_number_total             7949
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05529a.txt
_cod_data_source_block           mrm26a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7215365
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
P1 P 0.78469(13) 0.29338(6) 0.33811(5) 0.0250(3) Uani 1 1 d . . .
P2 P 0.96391(13) 0.18179(6) 0.28311(5) 0.0255(3) Uani 1 1 d . . .
P3 P 0.83890(13) 0.31247(6) 0.21451(4) 0.0257(3) Uani 1 1 d . . .
O1 O 0.6145(3) 0.25961(17) 0.35453(12) 0.0280(6) Uani 1 1 d . . .
O2 O 0.8488(3) 0.36658(18) 0.40079(13) 0.0289(6) Uani 1 1 d . . .
O3 O 1.1483(3) 0.17975(17) 0.30932(13) 0.0296(6) Uani 1 1 d . . .
O4 O 0.9104(3) 0.07454(17) 0.26288(14) 0.0295(6) Uani 1 1 d . . .
O5 O 0.9332(3) 0.40109(18) 0.19053(12) 0.0287(6) Uani 1 1 d . . .
O6 O 0.7013(4) 0.28613(18) 0.15084(13) 0.0335(7) Uani 1 1 d . . .
N1 N 0.8852(4) 0.2135(2) 0.34086(15) 0.0300(8) Uani 1 1 d . . .
N2 N 0.9427(4) 0.2346(2) 0.22156(15) 0.0292(8) Uani 1 1 d . . .
N3 N 0.7682(4) 0.3431(2) 0.27498(16) 0.0293(8) Uani 1 1 d . . .
C1 C 0.5994(5) 0.3069(2) 0.41240(17) 0.0226(8) Uani 1 1 d . . .
C2 C 0.4689(5) 0.2992(2) 0.43900(17) 0.0244(8) Uani 1 1 d . . .
H2 H 0.3765 0.2587 0.4191 0.029 Uiso 1 1 calc R . .
C3 C 0.4750(5) 0.3539(2) 0.49790(17) 0.0235(8) Uani 1 1 d . . .
C4 C 0.3371(5) 0.3498(3) 0.52813(18) 0.0274(9) Uani 1 1 d . . .
C5 C 0.1951(5) 0.2920(3) 0.5005(2) 0.0336(10) Uani 1 1 d . . .
H5 H 0.1900 0.2550 0.4614 0.040 Uiso 1 1 calc R . .
C6 C 0.0638(6) 0.2876(3) 0.5284(2) 0.0403(11) Uani 1 1 d . . .
H6 H -0.0302 0.2484 0.5086 0.048 Uiso 1 1 calc R . .
C7 C 0.0710(6) 0.3420(3) 0.5866(2) 0.0423(12) Uani 1 1 d . . .
H7 H -0.0178 0.3386 0.6069 0.051 Uiso 1 1 calc R . .
C8 C 0.2061(6) 0.3998(3) 0.6140(2) 0.0379(11) Uani 1 1 d . . .
H8 H 0.2083 0.4368 0.6528 0.045 Uiso 1 1 calc R . .
C9 C 0.3429(5) 0.4062(3) 0.58637(18) 0.0294(9) Uani 1 1 d . . .
C10 C 0.4859(5) 0.4679(3) 0.61511(18) 0.0303(10) Uani 1 1 d . . .
C11 C 0.4950(6) 0.5281(3) 0.67175(19) 0.0377(11) Uani 1 1 d . . .
H11 H 0.4059 0.5273 0.6917 0.045 Uiso 1 1 calc R . .
C12 C 0.6306(7) 0.5874(3) 0.69835(19) 0.0406(12) Uani 1 1 d . . .
H12 H 0.6330 0.6280 0.7355 0.049 Uiso 1 1 calc R . .
C13 C 0.7627(6) 0.5880(3) 0.6712(2) 0.0392(12) Uani 1 1 d . . .
H13 H 0.8566 0.6278 0.6902 0.047 Uiso 1 1 calc R . .
C14 C 0.7584(6) 0.5305(3) 0.61616(18) 0.0322(10) Uani 1 1 d . . .
H14 H 0.8500 0.5312 0.5979 0.039 Uiso 1 1 calc R . .
C15 C 0.6211(5) 0.4714(2) 0.58686(17) 0.0262(9) Uani 1 1 d . . .
C16 C 0.6147(5) 0.4139(2) 0.52651(17) 0.0243(9) Uani 1 1 d . . .
C17 C 0.7468(5) 0.4204(2) 0.49560(17) 0.0250(8) Uani 1 1 d . . .
H17 H 0.8408 0.4607 0.5138 0.030 Uiso 1 1 calc R . .
C18 C 0.7346(5) 0.3670(2) 0.43901(17) 0.0243(8) Uani 1 1 d . . .
C19 C 1.1758(5) 0.0903(2) 0.30374(18) 0.0258(9) Uani 1 1 d . . .
C20 C 1.3163(5) 0.0628(3) 0.32035(17) 0.0259(9) Uani 1 1 d . . .
H20 H 1.4084 0.1051 0.3378 0.031 Uiso 1 1 calc R . .
C21 C 1.3214(5) -0.0322(3) 0.31067(17) 0.0250(9) Uani 1 1 d . . .
C22 C 1.4719(5) -0.0652(3) 0.32602(17) 0.0271(9) Uani 1 1 d . . .
C23 C 1.6123(5) -0.0055(3) 0.34978(19) 0.0324(10) Uani 1 1 d . . .
H23 H 1.6104 0.0577 0.3546 0.039 Uiso 1 1 calc R . .
C24 C 1.7533(5) -0.0363(3) 0.3664(2) 0.0367(10) Uani 1 1 d . . .
H24 H 1.8470 0.0052 0.3828 0.044 Uiso 1 1 calc R . .
C25 C 1.7568(6) -0.1286(3) 0.3588(2) 0.0420(11) Uani 1 1 d . . .
H25 H 1.8531 -0.1503 0.3709 0.050 Uiso 1 1 calc R . .
C26 C 1.6241(6) -0.1880(3) 0.3342(2) 0.0392(11) Uani 1 1 d . . .
H26 H 1.6297 -0.2508 0.3286 0.047 Uiso 1 1 calc R . .
C27 C 1.4762(5) -0.1587(3) 0.31654(19) 0.0308(9) Uani 1 1 d . . .
C28 C 1.3322(5) -0.2225(3) 0.29035(19) 0.0318(10) Uani 1 1 d . . .
C29 C 1.3334(6) -0.3163(3) 0.2778(2) 0.0415(11) Uani 1 1 d . . .
H29 H 1.4305 -0.3382 0.2856 0.050 Uiso 1 1 calc R . .
C30 C 1.1969(7) -0.3771(3) 0.2543(2) 0.0466(13) Uani 1 1 d . . .
H30 H 1.2012 -0.4397 0.2458 0.056 Uiso 1 1 calc R . .
C31 C 1.0553(6) -0.3464(3) 0.2435(2) 0.0395(11) Uani 1 1 d . . .
H31 H 0.9612 -0.3881 0.2284 0.047 Uiso 1 1 calc R . .
C32 C 1.0495(6) -0.2554(3) 0.2545(2) 0.0345(10) Uani 1 1 d . . .
H32 H 0.9508 -0.2352 0.2468 0.041 Uiso 1 1 calc R . .
C33 C 1.1877(5) -0.1909(3) 0.27708(18) 0.0281(9) Uani 1 1 d . . .
C34 C 1.1814(5) -0.0936(2) 0.28618(17) 0.0246(8) Uani 1 1 d . . .
C35 C 1.0384(5) -0.0610(3) 0.26969(18) 0.0255(8) Uani 1 1 d . . .
H35 H 0.9437 -0.1015 0.2530 0.031 Uiso 1 1 calc R . .
C36 C 1.0392(5) 0.0295(3) 0.27829(18) 0.0252(8) Uani 1 1 d . . .
C37 C 0.8520(5) 0.4156(3) 0.13041(18) 0.0296(9) Uani 1 1 d . . .
C38 C 0.8921(5) 0.4851(3) 0.09598(19) 0.0294(9) Uani 1 1 d . . .
H38 H 0.9819 0.5298 0.1119 0.035 Uiso 1 1 calc R . .
C39 C 0.7947(5) 0.4886(3) 0.03521(19) 0.0312(10) Uani 1 1 d . . .
C40 C 0.8298(6) 0.5627(3) -0.0032(2) 0.0349(10) Uani 1 1 d . . .
C41 C 0.9510(6) 0.6360(3) 0.0205(2) 0.0404(11) Uani 1 1 d . . .
H41 H 1.0108 0.6377 0.0625 0.049 Uiso 1 1 calc R . .
C42 C 0.9852(7) 0.7061(3) -0.0162(2) 0.0462(12) Uani 1 1 d . . .
H42 H 1.0689 0.7543 0.0004 0.055 Uiso 1 1 calc R . .
C43 C 0.8969(7) 0.7052(3) -0.0769(2) 0.0515(14) Uani 1 1 d . . .
H43 H 0.9204 0.7529 -0.1021 0.062 Uiso 1 1 calc R . .
C44 C 0.7759(7) 0.6361(3) -0.1011(2) 0.0466(13) Uani 1 1 d . . .
H44 H 0.7157 0.6373 -0.1427 0.056 Uiso 1 1 calc R . .
C45 C 0.7381(6) 0.5625(3) -0.0654(2) 0.0391(11) Uani 1 1 d . . .
C46 C 0.6094(6) 0.4896(3) -0.0909(2) 0.0387(11) Uani 1 1 d . . .
C47 C 0.5181(7) 0.4840(4) -0.1536(2) 0.0468(13) Uani 1 1 d . . .
H47 H 0.5452 0.5287 -0.1807 0.056 Uiso 1 1 calc R . .
C48 C 0.3946(7) 0.4182(4) -0.1765(2) 0.0530(14) Uani 1 1 d . . .
H48 H 0.3385 0.4164 -0.2192 0.064 Uiso 1 1 calc R . .
C49 C 0.3489(6) 0.3528(4) -0.1375(2) 0.0487(13) Uani 1 1 d . . .
H49 H 0.2586 0.3082 -0.1526 0.058 Uiso 1 1 calc R . .
C50 C 0.4370(6) 0.3538(3) -0.0765(2) 0.0421(11) Uani 1 1 d . . .
H50 H 0.4080 0.3079 -0.0506 0.051 Uiso 1 1 calc R . .
C51 C 0.5679(6) 0.4206(3) -0.0519(2) 0.0350(10) Uani 1 1 d . . .
C52 C 0.6635(5) 0.4206(3) 0.01206(19) 0.0324(10) Uani 1 1 d . . .
C53 C 0.6258(5) 0.3504(3) 0.0507(2) 0.0319(9) Uani 1 1 d . . .
H53 H 0.5364 0.3050 0.0365 0.038 Uiso 1 1 calc R . .
C54 C 0.7208(5) 0.3503(3) 0.10792(19) 0.0293(9) Uani 1 1 d . . .
Cl3 Cl -0.6498(2) 0.11104(13) -0.16222(8) 0.0792(5) Uani 1 1 d . A .
C55 C -0.5020(7) -0.0317(4) -0.1758(2) 0.0519(13) Uani 1 1 d . A .
H55 H -0.6032 -0.0660 -0.1916 0.08(2) Uiso 1 1 calc R . .
C56 C -0.3705(6) -0.0725(4) -0.1700(2) 0.0496(13) Uani 1 1 d . . .
H56 H -0.3813 -0.1356 -0.1824 0.060 Uiso 0.219(3) 1 calc PR A 2
C57 C -0.2243(7) -0.0240(4) -0.1468(2) 0.0504(13) Uani 1 1 d . A .
H57 H -0.1353 -0.0539 -0.1427 0.060 Uiso 0.781(3) 1 calc PR A 1
C58 C -0.2053(7) 0.0675(4) -0.1295(2) 0.0530(14) Uani 1 1 d . . .
H58 H -0.1034 0.1009 -0.1135 0.064 Uiso 0.781(3) 1 calc PR A 1
C59 C -0.3364(7) 0.1115(4) -0.1353(2) 0.0563(14) Uani 1 1 d . A .
H59 H -0.3253 0.1750 -0.1239 0.068 Uiso 0.219(3) 1 calc PR A 2
C60 C -0.4838(7) 0.0597(4) -0.1582(2) 0.0535(14) Uani 1 1 d . . .
Cl1 Cl -0.3922(2) -0.18851(10) -0.19508(8) 0.0496(5) Uani 0.781(3) 1 d P A 1
Cl2 Cl -0.3110(3) 0.22384(12) -0.11424(9) 0.0614(6) Uani 0.781(3) 1 d P A 1
Cl4 Cl -0.0231(10) 0.1305(5) -0.1116(3) 0.072(2) Uani 0.219(3) 1 d P A 2
Cl5 Cl -0.0555(9) -0.0577(5) -0.1286(3) 0.063(2) Uani 0.219(3) 1 d P A 2
Cl6 Cl 0.2811(2) 0.14318(10) 0.00835(8) 0.0526(6) Uani 0.840(5) 1 d P A .
Cl7 Cl 0.1441(3) -0.05600(15) -0.04467(12) 0.0670(9) Uani 0.660(5) 1 d P . .
C61 C 0.3401(7) -0.0258(3) -0.0208(2) 0.0478(12) Uani 1 1 d . . .
C62 C 0.5632(7) 0.0888(3) 0.0245(2) 0.0480(13) Uani 1 1 d . . .
H62 H 0.6056 0.1496 0.0413 0.058 Uiso 1 1 calc R . .
C63 C 0.4046(7) 0.0639(3) 0.0037(2) 0.0444(12) Uani 1 1 d . . .
Cl8 Cl 0.2983(3) 0.82353(15) 0.44962(10) 0.0592(8) Uani 0.630(5) 1 d P . .
Cl9 Cl 0.1421(2) 0.98976(18) 0.45788(8) 0.0805(8) Uani 0.870(5) 1 d P . .
C64 C 0.5673(7) 0.9224(5) 0.4968(2) 0.0560(15) Uani 1 1 d . . .
H64 H 0.6133 0.8690 0.4945 0.067 Uiso 1 1 calc R . .
C65 C 0.3411(6) 0.9966(5) 0.4807(2) 0.0556(15) Uani 1 1 d . . .
C66 C 0.4063(7) 0.9176(5) 0.4773(2) 0.0587(16) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N3 P1 N1 117.35(18) .
N3 P1 O1 110.60(17) .
N1 P1 O1 110.10(17) .
N3 P1 O2 109.97(16) .
N1 P1 O2 109.83(17) .
O1 P1 O2 97.13(14) .
N1 P2 N2 117.39(17) .
N1 P2 O4 109.87(17) .
N2 P2 O4 110.40(16) .
N1 P2 O3 109.58(17) .
N2 P2 O3 110.35(17) .
O4 P2 O3 97.42(14) .
N3 P3 N2 117.12(17) .
N3 P3 O6 110.61(18) .
N2 P3 O6 109.77(17) .
N3 P3 O5 109.26(16) .
N2 P3 O5 110.95(18) .
O6 P3 O5 97.34(14) .
C1 O1 P1 109.7(2) .
C18 O2 P1 109.6(2) .
C19 O3 P2 109.3(2) .
C36 O4 P2 109.8(2) .
C37 O5 P3 108.7(2) .
C54 O6 P3 109.2(3) .
P2 N1 P1 122.50(19) .
P2 N2 P3 122.7(2) .
P3 N3 P1 122.6(2) .
C2 C1 C18 122.8(4) .
C2 C1 O1 125.7(3) .
C18 C1 O1 111.4(4) .
C1 C2 C3 117.7(4) .
C1 C2 H2 121.1 .
C3 C2 H2 121.1 .
C16 C3 C2 119.8(4) .
C16 C3 C4 119.9(3) .
C2 C3 C4 120.2(4) .
C5 C4 C9 118.5(4) .
C5 C4 C3 121.6(4) .
C9 C4 C3 120.0(4) .
C6 C5 C4 122.2(4) .
C6 C5 H5 118.9 .
C4 C5 H5 118.9 .
C5 C6 C7 119.1(5) .
C5 C6 H6 120.4 .
C7 C6 H6 120.4 .
C8 C7 C6 120.0(5) .
C8 C7 H7 120.0 .
C6 C7 H7 120.0 .
C7 C8 C9 122.2(4) .
C7 C8 H8 118.9 .
C9 C8 H8 118.9 .
C8 C9 C4 117.9(4) .
C8 C9 C10 122.3(4) .
C4 C9 C10 119.8(4) .
C15 C10 C11 117.5(4) .
C15 C10 C9 120.8(4) .
C11 C10 C9 121.7(4) .
C12 C11 C10 121.4(5) .
C12 C11 H11 119.3 .
C10 C11 H11 119.3 .
C13 C12 C11 120.2(4) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C12 C13 C14 120.0(5) .
C12 C13 H13 120.0 .
C14 C13 H13 120.0 .
C13 C14 C15 121.2(5) .
C13 C14 H14 119.4 .
C15 C14 H14 119.4 .
C14 C15 C10 119.6(4) .
C14 C15 C16 121.0(4) .
C10 C15 C16 119.4(4) .
C3 C16 C17 119.8(3) .
C3 C16 C15 120.1(4) .
C17 C16 C15 120.0(4) .
C18 C17 C16 118.1(4) .
C18 C17 H17 121.0 .
C16 C17 H17 121.0 .
C17 C18 C1 121.7(4) .
C17 C18 O2 126.2(4) .
C1 C18 O2 112.1(3) .
C20 C19 C36 122.1(4) .
C20 C19 O3 125.9(4) .
C36 C19 O3 112.1(3) .
C19 C20 C21 117.7(4) .
C19 C20 H20 121.1 .
C21 C20 H20 121.1 .
C34 C21 C20 119.7(4) .
C34 C21 C22 120.4(3) .
C20 C21 C22 119.9(4) .
C23 C22 C27 119.0(4) .
C23 C22 C21 121.4(4) .
C27 C22 C21 119.6(4) .
C24 C23 C22 121.7(4) .
C24 C23 H23 119.2 .
C22 C23 H23 119.2 .
C23 C24 C25 119.3(4) .
C23 C24 H24 120.3 .
C25 C24 H24 120.3 .
C26 C25 C24 120.6(4) .
C26 C25 H25 119.7 .
C24 C25 H25 119.7 .
C25 C26 C27 121.7(4) .
C25 C26 H26 119.2 .
C27 C26 H26 119.2 .
C22 C27 C26 117.7(4) .
C22 C27 C28 120.3(4) .
C26 C27 C28 122.0(4) .
C33 C28 C29 118.3(4) .
C33 C28 C27 119.9(4) .
C29 C28 C27 121.7(4) .
C30 C29 C28 121.9(4) .
C30 C29 H29 119.1 .
C28 C29 H29 119.1 .
C31 C30 C29 119.7(4) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
C30 C31 C32 120.1(5) .
C30 C31 H31 119.9 .
C32 C31 H31 119.9 .
C31 C32 C33 121.6(4) .
C31 C32 H32 119.2 .
C33 C32 H32 119.2 .
C28 C33 C32 118.3(4) .
C28 C33 C34 120.4(4) .
C32 C33 C34 121.3(4) .
C35 C34 C21 120.0(3) .
C35 C34 C33 120.7(4) .
C21 C34 C33 119.3(4) .
C36 C35 C34 118.4(4) .
C36 C35 H35 120.8 .
C34 C35 H35 120.8 .
C35 C36 C19 122.0(4) .
C35 C36 O4 126.7(4) .
C19 C36 O4 111.3(3) .
C38 C37 C54 121.7(4) .
C38 C37 O5 125.8(4) .
C54 C37 O5 112.5(3) .
C37 C38 C39 117.8(4) .
C37 C38 H38 121.1 .
C39 C38 H38 121.1 .
C52 C39 C38 120.0(4) .
C52 C39 C40 119.7(4) .
C38 C39 C40 120.3(4) .
C41 C40 C45 118.6(4) .
C41 C40 C39 121.6(4) .
C45 C40 C39 119.8(4) .
C42 C41 C40 121.6(4) .
C42 C41 H41 119.2 .
C40 C41 H41 119.2 .
C43 C42 C41 119.6(5) .
C43 C42 H42 120.2 .
C41 C42 H42 120.2 .
C44 C43 C42 120.6(4) .
C44 C43 H43 119.7 .
C42 C43 H43 119.7 .
C43 C44 C45 121.6(5) .
C43 C44 H44 119.2 .
C45 C44 H44 119.2 .
C40 C45 C44 118.0(5) .
C40 C45 C46 120.4(4) .
C44 C45 C46 121.7(4) .
C47 C46 C51 117.2(5) .
C47 C46 C45 122.8(4) .
C51 C46 C45 120.0(4) .
C48 C47 C46 122.9(5) .
C48 C47 H47 118.6 .
C46 C47 H47 118.6 .
C47 C48 C49 120.2(4) .
C47 C48 H48 119.9 .
C49 C48 H48 119.9 .
C50 C49 C48 119.1(5) .
C50 C49 H49 120.5 .
C48 C49 H49 120.5 .
C49 C50 C51 121.9(5) .
C49 C50 H50 119.1 .
C51 C50 H50 119.1 .
C50 C51 C46 118.6(4) .
C50 C51 C52 122.0(4) .
C46 C51 C52 119.4(4) .
C39 C52 C53 119.6(4) .
C39 C52 C51 120.5(4) .
C53 C52 C51 119.8(4) .
C54 C53 C52 118.1(4) .
C54 C53 H53 120.9 .
C52 C53 H53 120.9 .
C53 C54 C37 122.6(4) .
C53 C54 O6 125.2(4) .
C37 C54 O6 112.2(3) .
C60 C55 C56 118.4(5) .
C60 C55 H55 120.8 .
C56 C55 H55 120.8 .
C57 C56 C55 121.4(6) .
C57 C56 Cl1 119.9(4) .
C55 C56 Cl1 118.7(4) .
C57 C56 H56 119.3 .
C55 C56 H56 119.3 .
Cl1 C56 H56 1.5 .
C56 C57 C58 120.5(5) .
C56 C57 Cl5 130.5(6) .
C58 C57 Cl5 108.8(5) .
C56 C57 H57 119.8 .
C58 C57 H57 119.8 .
Cl5 C57 H57 11.9 .
C57 C58 C59 119.8(5) .
C57 C58 Cl4 120.5(5) .
C59 C58 Cl4 119.1(5) .
C57 C58 H58 120.1 .
C59 C58 H58 120.1 .
Cl4 C58 H58 7.9 .
C60 C59 C58 118.1(6) .
C60 C59 Cl2 122.6(5) .
C58 C59 Cl2 119.2(5) .
C60 C59 H59 120.9 .
C58 C59 H59 120.9 .
Cl2 C59 H59 1.7 .
C55 C60 C59 121.8(6) .
C55 C60 Cl3 118.8(5) .
C59 C60 Cl3 119.4(5) .
C57 Cl5 Cl7 141.6(4) .
C61 Cl7 Cl5 142.8(3) .
C62 C61 C63 119.5(5) 2_655
C62 C61 Cl7 120.2(4) 2_655
C63 C61 Cl7 120.4(4) .
C61 C62 C63 119.6(5) 2_655
C61 C62 H62 120.2 2_655
C63 C62 H62 120.2 .
C62 C63 C61 120.9(5) .
C62 C63 Cl6 120.0(4) .
C61 C63 Cl6 119.1(4) .
C65 C64 C66 120.1(6) 2_676
C65 C64 H64 120.0 2_676
C66 C64 H64 120.0 .
C64 C65 C66 120.8(5) 2_676
C64 C65 Cl9 120.3(5) 2_676
C66 C65 Cl9 118.9(5) .
C64 C66 C65 119.2(6) .
C64 C66 Cl8 120.6(6) .
C65 C66 Cl8 120.2(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 N3 1.583(3) .
P1 N1 1.587(3) .
P1 O1 1.612(3) .
P1 O2 1.616(3) .
P2 N1 1.579(4) .
P2 N2 1.582(3) .
P2 O4 1.612(3) .
P2 O3 1.622(3) .
P3 N3 1.581(3) .
P3 N2 1.583(3) .
P3 O6 1.627(3) .
P3 O5 1.631(3) .
O1 C1 1.403(5) .
O2 C18 1.393(5) .
O3 C19 1.398(4) .
O4 C36 1.403(5) .
O5 C37 1.399(5) .
O6 C54 1.394(5) .
C1 C2 1.356(6) .
C1 C18 1.384(6) .
C2 C3 1.425(5) .
C2 H2 0.9500 .
C3 C16 1.420(6) .
C3 C4 1.459(6) .
C4 C5 1.414(6) .
C4 C9 1.428(6) .
C5 C6 1.379(7) .
C5 H5 0.9500 .
C6 C7 1.409(7) .
C6 H6 0.9500 .
C7 C8 1.370(7) .
C7 H7 0.9500 .
C8 C9 1.418(6) .
C8 H8 0.9500 .
C9 C10 1.453(6) .
C10 C15 1.415(6) .
C10 C11 1.425(6) .
C11 C12 1.381(7) .
C11 H11 0.9500 .
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.384(6) .
C13 H13 0.9500 .
C14 C15 1.402(6) .
C14 H14 0.9500 .
C15 C16 1.471(5) .
C16 C17 1.423(6) .
C17 C18 1.366(5) .
C17 H17 0.9500 .
C19 C20 1.353(6) .
C19 C36 1.394(6) .
C20 C21 1.433(5) .
C20 H20 0.9500 .
C21 C34 1.415(6) .
C21 C22 1.470(6) .
C22 C23 1.403(6) .
C22 C27 1.408(6) .
C23 C24 1.381(6) .
C23 H23 0.9500 .
C24 C25 1.387(7) .
C24 H24 0.9500 .
C25 C26 1.356(7) .
C25 H25 0.9500 .
C26 C27 1.429(6) .
C26 H26 0.9500 .
C27 C28 1.464(6) .
C28 C33 1.407(6) .
C28 C29 1.413(6) .
C29 C30 1.385(7) .
C29 H29 0.9500 .
C30 C31 1.375(7) .
C30 H30 0.9500 .
C31 C32 1.378(6) .
C31 H31 0.9500 .
C32 C33 1.422(6) .
C32 H32 0.9500 .
C33 C34 1.470(5) .
C34 C35 1.409(6) .
C35 C36 1.355(5) .
C35 H35 0.9500 .
C37 C38 1.365(6) .
C37 C54 1.386(6) .
C38 C39 1.427(6) .
C38 H38 0.9500 .
C39 C52 1.411(7) .
C39 C40 1.463(6) .
C40 C41 1.408(7) .
C40 C45 1.421(6) .
C41 C42 1.390(6) .
C41 H41 0.9500 .
C42 C43 1.380(8) .
C42 H42 0.9500 .
C43 C44 1.369(8) .
C43 H43 0.9500 .
C44 C45 1.424(6) .
C44 H44 0.9500 .
C45 C46 1.450(7) .
C46 C47 1.418(6) .
C46 C51 1.426(6) .
C47 C48 1.348(8) .
C47 H47 0.9500 .
C48 C49 1.396(8) .
C48 H48 0.9500 .
C49 C50 1.384(6) .
C49 H49 0.9500 .
C50 C51 1.405(7) .
C50 H50 0.9500 .
C51 C52 1.466(6) .
C52 C53 1.426(6) .
C53 C54 1.349(6) .
C53 H53 0.9500 .
Cl3 C60 1.735(6) .
C55 C60 1.372(8) .
C55 C56 1.373(8) .
C55 H55 0.9500 .
C56 C57 1.367(8) .
C56 Cl1 1.753(6) .
C56 H56 0.9500 .
C57 C58 1.372(8) .
C57 Cl5 1.627(8) .
C57 H57 0.9500 .
C58 C59 1.398(8) .
C58 Cl4 1.700(10) .
C58 H58 0.9500 .
C59 C60 1.395(8) .
C59 Cl2 1.682(6) .
C59 H59 0.9500 .
Cl5 Cl7 2.265(7) .
Cl6 C63 1.729(5) .
Cl7 C61 1.689(6) .
C61 C62 1.364(7) 2_655
C61 C63 1.403(7) .
C62 C61 1.364(7) 2_655
C62 C63 1.371(8) .
C62 H62 0.9500 .
Cl8 C66 1.588(7) .
Cl9 C65 1.714(6) .
C64 C65 1.358(9) 2_676
C64 C66 1.390(8) .
C64 H64 0.9500 .
C65 C64 1.358(9) 2_676
C65 C66 1.391(9) .
