#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/53/4315321.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_4315321
loop_
_publ_author_name
'Joanne Ledger'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
_publ_section_title
;
 Aqueous Chemistry of Chlorocyclophosphazenes: Phosphates {PO2},
 Phosphamides {P(O)NHR}, and the first Phosphites {PHO} and Pyrophosphates
 {(PO)2O} of These Heterocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3896
_journal_page_last               3904
_journal_paper_doi               10.1021/ic100076t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C39.5 H72.5 Cl6.5 N11 O2 P3'
_chemical_formula_weight         1056.92
_chemical_name_systematic
; 
 ? 
;
_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                90.924(6)
_cell_angle_beta                 101.061(5)
_cell_angle_gamma                101.335(6)
_cell_formula_units_Z            2
_cell_length_a                   10.652(3)
_cell_length_b                   12.295(4)
_cell_length_c                   20.704(7)
_cell_measurement_temperature    100(2)
_cell_volume                     2605.2(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       ω
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9664
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6646
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1312P)²+12.4724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2325
_refine_ls_wR_factor_ref         0.2597
_reflns_number_gt                4230
_reflns_number_total             6646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100076t_si_002_4.cif
_cod_data_source_block           jrl42a
_cod_original_cell_volume        2605.0(15)
_cod_original_formula_sum        'C39.50 H72.50 Cl6.50 N11 O2 P3'
_cod_database_code               4315321
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 0.6803(2) 0.81971(16) 0.32610(10) 0.0207(5) Uani 1 1 d . . .
P2 P 0.5277(2) 0.95036(17) 0.25562(11) 0.0232(6) Uani 1 1 d . . .
P3 P 0.7229(2) 0.87139(16) 0.20282(10) 0.0191(5) Uani 1 1 d . . .
N1 N 0.7521(6) 0.8026(5) 0.2697(3) 0.0219(15) Uani 1 1 d . . .
N2 N 0.5765(6) 0.8936(5) 0.3242(3) 0.0272(17) Uani 1 1 d . . .
N3 N 0.6140(6) 0.9437(5) 0.2020(3) 0.0222(16) Uani 1 1 d . . .
N4 N 0.6106(6) 0.6892(5) 0.3494(3) 0.0233(16) Uani 1 1 d . . .
N5 N 0.7983(6) 0.8541(5) 0.3978(3) 0.0218(16) Uani 1 1 d . . .
N6 N 0.6704(6) 0.7897(5) 0.1358(3) 0.0243(16) Uani 1 1 d . . .
H6 H 0.5974 0.7981 0.1100 0.029 Uiso 1 1 calc R . .
N7 N 0.8647(6) 0.9440(5) 0.1956(3) 0.0205(15) Uani 1 1 d . . .
H7 H 0.9355 0.9311 0.2215 0.025 Uiso 1 1 calc R . .
N8 N 0.3771(6) 0.8987(5) 0.2210(3) 0.0278(17) Uani 1 1 d . . .
H8 H 0.3171 0.9280 0.2346 0.033 Uiso 1 1 calc R . .
N9 N 0.5291(6) 1.0780(5) 0.2813(3) 0.0294(17) Uani 1 1 d . . .
H9 H 0.5721 1.1024 0.3212 0.035 Uiso 1 1 calc R . .
N10 N 0.4778(9) 0.3964(6) 0.4323(4) 0.048(2) Uani 1 1 d . . .
N11 N 1.0566(7) 0.8628(6) 0.5752(3) 0.0325(18) Uani 1 1 d . . .
C41 C 0.6836(8) 0.6092(7) 0.3600(4) 0.029(2) Uani 1 1 d . . .
H41 H 0.7667 0.6219 0.3479 0.034 Uiso 1 1 calc R . .
C42 C 0.6430(9) 0.5135(7) 0.3869(4) 0.038(2) Uani 1 1 d . . .
H42 H 0.6986 0.4614 0.3947 0.045 Uiso 1 1 calc R . .
C43 C 0.5185(10) 0.4890(7) 0.4038(4) 0.038(2) Uani 1 1 d . . .
C44 C 0.4400(9) 0.5705(7) 0.3891(4) 0.035(2) Uani 1 1 d . . .
H44 H 0.3529 0.5568 0.3962 0.042 Uiso 1 1 calc R . .
C45 C 0.4910(8) 0.6679(7) 0.3647(4) 0.029(2) Uani 1 1 d . . .
H45 H 0.4399 0.7235 0.3582 0.034 Uiso 1 1 calc R . .
C46 C 0.3442(12) 0.3629(9) 0.4423(5) 0.064(3) Uani 1 1 d . . .
H46A H 0.2965 0.4223 0.4297 0.097 Uiso 1 1 calc R . .
H46B H 0.3453 0.3489 0.4889 0.097 Uiso 1 1 calc R . .
H46C H 0.3008 0.2950 0.4151 0.097 Uiso 1 1 calc R . .
C47 C 0.5651(13) 0.3181(8) 0.4519(5) 0.064(3) Uani 1 1 d . . .
H47A H 0.5711 0.2748 0.4129 0.096 Uiso 1 1 calc R . .
H47B H 0.5300 0.2678 0.4833 0.096 Uiso 1 1 calc R . .
H47C H 0.6522 0.3597 0.4726 0.096 Uiso 1 1 calc R . .
C51 C 0.9233(8) 0.8368(6) 0.4009(4) 0.025(2) Uani 1 1 d . . .
H51 H 0.9497 0.8216 0.3610 0.030 Uiso 1 1 calc R . .
C52 C 1.0085(8) 0.8403(6) 0.4574(4) 0.025(2) Uani 1 1 d . . .
H52 H 1.0935 0.8279 0.4567 0.031 Uiso 1 1 calc R . .
C53 C 0.9749(8) 0.8623(6) 0.5191(4) 0.0241(19) Uani 1 1 d . . .
C54 C 0.8481(8) 0.8866(6) 0.5149(4) 0.0248(19) Uani 1 1 d . . .
H54 H 0.8217 0.9069 0.5539 0.030 Uiso 1 1 calc R . .
C55 C 0.7661(8) 0.8811(6) 0.4570(4) 0.026(2) Uani 1 1 d . . .
H55 H 0.6818 0.8963 0.4562 0.032 Uiso 1 1 calc R . .
C56 C 1.0220(10) 0.8784(8) 0.6392(4) 0.043(2) Uani 1 1 d . . .
H57A H 0.9646 0.9322 0.6363 0.065 Uiso 1 1 calc R . .
H57B H 1.1016 0.9062 0.6723 0.065 Uiso 1 1 calc R . .
H57C H 0.9766 0.8072 0.6521 0.065 Uiso 1 1 calc R . .
C57 C 1.1837(9) 0.8267(9) 0.5772(5) 0.048(3) Uani 1 1 d . . .
H56A H 1.2350 0.8378 0.6223 0.071 Uiso 1 1 calc R . .
H56B H 1.2325 0.8708 0.5476 0.071 Uiso 1 1 calc R . .
H56C H 1.1665 0.7479 0.5629 0.071 Uiso 1 1 calc R . .
C61 C 0.7349(8) 0.7032(6) 0.1150(4) 0.026(2) Uani 1 1 d . . .
H61 H 0.8316 0.7284 0.1297 0.031 Uiso 1 1 calc R . .
C62 C 0.7029(9) 0.6900(7) 0.0401(4) 0.036(2) Uani 1 1 d . . .
H62A H 0.7391 0.7605 0.0218 0.043 Uiso 1 1 calc R . .
H62B H 0.6069 0.6741 0.0248 0.043 Uiso 1 1 calc R . .
C63 C 0.7595(11) 0.5947(8) 0.0139(5) 0.048(3) Uani 1 1 d . . .
H63A H 0.7302 0.5841 -0.0345 0.057 Uiso 1 1 calc R . .
H63B H 0.8562 0.6151 0.0239 0.057 Uiso 1 1 calc R . .
C64 C 0.7152(10) 0.4867(7) 0.0456(5) 0.041(2) Uani 1 1 d . . .
H64A H 0.6193 0.4622 0.0316 0.049 Uiso 1 1 calc R . .
H64B H 0.7565 0.4285 0.0302 0.049 Uiso 1 1 calc R . .
C65 C 0.7502(10) 0.5001(8) 0.1193(5) 0.044(3) Uani 1 1 d . . .
H65A H 0.8465 0.5180 0.1336 0.053 Uiso 1 1 calc R . .
H65B H 0.7168 0.4293 0.1382 0.053 Uiso 1 1 calc R . .
C66 C 0.6922(9) 0.5929(7) 0.1451(5) 0.038(2) Uani 1 1 d . . .
H66A H 0.5956 0.5713 0.1346 0.046 Uiso 1 1 calc R . .
H66B H 0.7202 0.6023 0.1936 0.046 Uiso 1 1 calc R . .
C71 C 0.8784(8) 1.0286(6) 0.1484(4) 0.0202(18) Uani 1 1 d . . .
H71 H 0.7963 1.0150 0.1141 0.024 Uiso 1 1 calc R . .
C72 C 0.8959(9) 1.1448(7) 0.1810(4) 0.029(2) Uani 1 1 d . . .
H72A H 0.8192 1.1488 0.2007 0.035 Uiso 1 1 calc R . .
H72B H 0.9743 1.1586 0.2168 0.035 Uiso 1 1 calc R . .
C73 C 0.9105(10) 1.2340(7) 0.1315(4) 0.037(2) Uani 1 1 d . . .
H73A H 0.8284 1.2249 0.0982 0.045 Uiso 1 1 calc R . .
H73B H 0.9262 1.3081 0.1545 0.045 Uiso 1 1 calc R . .
C74 C 1.0214(10) 1.2280(7) 0.0974(4) 0.039(2) Uani 1 1 d . . .
H74A H 1.1048 1.2471 0.1298 0.047 Uiso 1 1 calc R . .
H74B H 1.0235 1.2833 0.0632 0.047 Uiso 1 1 calc R . .
C75 C 1.0086(10) 1.1136(7) 0.0656(4) 0.039(2) Uani 1 1 d . . .
H75A H 1.0877 1.1111 0.0476 0.046 Uiso 1 1 calc R . .
H75B H 0.9325 1.0993 0.0285 0.046 Uiso 1 1 calc R . .
C76 C 0.9914(9) 1.0234(7) 0.1143(4) 0.032(2) Uani 1 1 d . . .
H76A H 1.0729 1.0313 0.1479 0.039 Uiso 1 1 calc R . .
H76B H 0.9757 0.9498 0.0907 0.039 Uiso 1 1 calc R . .
C81 C 0.3300(8) 0.8090(6) 0.1698(4) 0.0231(19) Uani 1 1 d . . .
H81 H 0.3912 0.8193 0.1383 0.028 Uiso 1 1 calc R . .
C82 C 0.1969(8) 0.8184(7) 0.1320(4) 0.031(2) Uani 1 1 d . . .
H82A H 0.2031 0.8914 0.1120 0.037 Uiso 1 1 calc R . .
H82B H 0.1358 0.8146 0.1628 0.037 Uiso 1 1 calc R . .
C83 C 0.1433(9) 0.7270(8) 0.0781(5) 0.042(3) Uani 1 1 d . . .
H83A H 0.0548 0.7344 0.0557 0.051 Uiso 1 1 calc R . .
H83B H 0.1999 0.7349 0.0450 0.051 Uiso 1 1 calc R . .
C84 C 0.1364(9) 0.6138(8) 0.1055(5) 0.041(2) Uani 1 1 d . . .
H84A H 0.1039 0.5558 0.0692 0.049 Uiso 1 1 calc R . .
H84B H 0.0749 0.6033 0.1362 0.049 Uiso 1 1 calc R . .
C85 C 0.2722(9) 0.6034(7) 0.1417(5) 0.040(2) Uani 1 1 d . . .
H85A H 0.2670 0.5297 0.1608 0.048 Uiso 1 1 calc R . .
H85B H 0.3315 0.6084 0.1100 0.048 Uiso 1 1 calc R . .
C86 C 0.3278(9) 0.6937(6) 0.1964(4) 0.031(2) Uani 1 1 d . . .
H86A H 0.4178 0.6873 0.2170 0.037 Uiso 1 1 calc R . .
H86B H 0.2741 0.6836 0.2307 0.037 Uiso 1 1 calc R . .
C91 C 0.4611(10) 1.1519(7) 0.2399(5) 0.042(3) Uani 1 1 d . . .
C92 C 0.4592(13) 1.2563(9) 0.2770(6) 0.075(4) Uani 1 1 d . . .
H92A H 0.5503 1.2957 0.2940 0.090 Uiso 1 1 calc R . .
H92B H 0.4181 1.2367 0.3154 0.090 Uiso 1 1 calc R . .
C93 C 0.3855(13) 1.3351(9) 0.2359(6) 0.064(3) Uani 1 1 d . . .
H93A H 0.2922 1.2995 0.2216 0.077 Uiso 1 1 calc R . .
H93B H 0.3913 1.4042 0.2626 0.077 Uiso 1 1 calc R . .
C94 C 0.4441(17) 1.3606(12) 0.1794(9) 0.104(5) Uani 1 1 d . . .
H94A H 0.5352 1.4014 0.1948 0.125 Uiso 1 1 calc R . .
H94B H 0.3961 1.4105 0.1521 0.125 Uiso 1 1 calc R . .
C95 C 0.4452(17) 1.2599(12) 0.1365(7) 0.103(5) Uani 1 1 d . . .
H95A H 0.4881 1.2830 0.0991 0.123 Uiso 1 1 calc R . .
H95B H 0.3548 1.2195 0.1187 0.123 Uiso 1 1 calc R . .
C96 C 0.5227(14) 1.1843(10) 0.1809(7) 0.080(4) Uani 1 1 d . . .
H96A H 0.5237 1.1164 0.1548 0.095 Uiso 1 1 calc R . .
H96B H 0.6141 1.2242 0.1964 0.095 Uiso 1 1 calc R . .
Cl1 Cl 0.8600(2) 0.0809(2) 0.70112(12) 0.0502(7) Uani 1 1 d . . .
Cl2 Cl 0.5147(7) 0.0355(5) 0.4874(5) 0.075(3) Uani 0.50 1 d P . .
Cl2' Cl 0.9279(10) 0.5108(9) 0.5130(5) 0.070(3) Uiso 0.30 1 d P . .
Cl2" Cl 0.8306(18) 0.4272(14) 0.5487(9) 0.082(5) Uiso 0.20 1 d P . .
C10 C 0.0060(8) 0.4845(7) 0.3150(6) 0.059(3) Uani 1 1 d D . .
H10 H 0.0314 0.4852 0.3641 0.071 Uiso 1 1 calc R . .
Cl11 Cl 0.0090(3) 0.6217(2) 0.29161(17) 0.0715(10) Uani 1 1 d D . .
Cl12 Cl -0.1513(3) 0.4025(2) 0.28967(15) 0.0644(9) Uani 1 1 d D . .
Cl13 Cl 0.1185(3) 0.4281(2) 0.27999(18) 0.0730(10) Uani 1 1 d D . .
C20 C 0.5070(19) 1.0311(14) -0.0399(15) 0.159(6) Uiso 0.50 1 d PDU A -1
H20 H 0.4636 1.0360 -0.0868 0.191 Uiso 0.50 1 calc PR A -1
Cl21 Cl 0.6432(11) 0.9691(9) -0.0299(5) 0.141(3) Uiso 0.50 1 d PDU A -1
Cl22 Cl 0.5722(9) 1.1594(7) 0.0033(4) 0.111(3) Uiso 0.50 1 d PDU A -1
Cl23 Cl 0.4099(15) 0.9501(14) 0.0069(8) 0.206(6) Uiso 0.50 1 d PDU A -1
O1 O 0.2886(7) 0.8010(6) 0.4149(3) 0.0577(19) Uiso 1 1 d . . .
O2 O 0.3632(11) 1.0909(9) 0.3863(6) 0.118(4) Uiso 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'
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'
O O 0.0106 0.0060 '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 N2 125.4(4) . . ?
N1 P1 N5 107.2(3) . . ?
N2 P1 N5 109.3(3) . . ?
N1 P1 N4 108.3(3) . . ?
N2 P1 N4 106.8(3) . . ?
N5 P1 N4 95.8(3) . . ?
N3 P2 N8 107.4(4) . . ?
N3 P2 N2 114.1(3) . . ?
N8 P2 N2 113.3(4) . . ?
N3 P2 N9 113.8(4) . . ?
N8 P2 N9 105.6(3) . . ?
N2 P2 N9 102.4(3) . . ?
N3 P3 N7 113.7(3) . . ?
N3 P3 N6 104.3(3) . . ?
N7 P3 N6 106.0(3) . . ?
N3 P3 N1 114.7(3) . . ?
N7 P3 N1 105.3(3) . . ?
N6 P3 N1 112.8(3) . . ?
P1 N1 P3 118.3(4) . . ?
P1 N2 P2 118.9(4) . . ?
P2 N3 P3 127.4(4) . . ?
C45 N4 C41 117.8(7) . . ?
C45 N4 P1 122.1(5) . . ?
C41 N4 P1 119.7(6) . . ?
C51 N5 C55 116.5(7) . . ?
C51 N5 P1 120.9(5) . . ?
C55 N5 P1 121.6(5) . . ?
C61 N6 P3 125.6(5) . . ?
C71 N7 P3 122.4(5) . . ?
C81 N8 P2 127.3(5) . . ?
C91 N9 P2 121.9(6) . . ?
C43 N10 C46 122.6(9) . . ?
C43 N10 C47 120.9(9) . . ?
C46 N10 C47 116.5(8) . . ?
C53 N11 C56 123.0(7) . . ?
C53 N11 C57 120.6(7) . . ?
C56 N11 C57 115.5(7) . . ?
C42 C41 N4 122.7(8) . . ?
C41 C42 C43 120.8(8) . . ?
N10 C43 C42 121.9(9) . . ?
N10 C43 C44 122.1(9) . . ?
C42 C43 C44 116.0(8) . . ?
C45 C44 C43 119.4(8) . . ?
N4 C45 C44 123.1(8) . . ?
C52 C51 N5 122.9(8) . . ?
C51 C52 C53 121.3(7) . . ?
N11 C53 C52 121.9(7) . . ?
N11 C53 C54 122.9(7) . . ?
C52 C53 C54 115.2(7) . . ?
C55 C54 C53 120.8(7) . . ?
C54 C55 N5 123.0(7) . . ?
N6 C61 C62 108.3(6) . . ?
N6 C61 C66 111.6(7) . . ?
C62 C61 C66 110.8(7) . . ?
C61 C62 C63 111.8(7) . . ?
C64 C63 C62 110.8(8) . . ?
C65 C64 C63 111.6(8) . . ?
C64 C65 C66 110.9(8) . . ?
C61 C66 C65 111.9(8) . . ?
N7 C71 C76 111.7(6) . . ?
N7 C71 C72 111.3(6) . . ?
C76 C71 C72 109.9(7) . . ?
C73 C72 C71 111.4(7) . . ?
C74 C73 C72 111.6(7) . . ?
C73 C74 C75 111.9(8) . . ?
C74 C75 C76 111.9(7) . . ?
C75 C76 C71 112.2(7) . . ?
N8 C81 C82 109.7(6) . . ?
N8 C81 C86 113.3(7) . . ?
C82 C81 C86 111.1(7) . . ?
C81 C82 C83 111.9(6) . . ?
C84 C83 C82 111.4(8) . . ?
C83 C84 C85 109.4(8) . . ?
C86 C85 C84 111.5(7) . . ?
C85 C86 C81 111.2(7) . . ?
N9 C91 C92 112.1(8) . . ?
N9 C91 C96 112.1(8) . . ?
C92 C91 C96 107.7(10) . . ?
C91 C92 C93 113.9(10) . . ?
C94 C93 C92 108.1(10) . . ?
C93 C94 C95 114.4(13) . . ?
C94 C95 C96 107.0(12) . . ?
C91 C96 C95 110.9(10) . . ?
Cl2" Cl2' Cl2' 128.7(11) . 2_766 ?
Cl12 C10 Cl13 109.8(5) . . ?
Cl12 C10 Cl11 110.6(5) . . ?
Cl13 C10 Cl11 109.7(6) . . ?
Cl23 C20 Cl21 101.9(14) . . ?
Cl23 C20 Cl22 107.8(15) . . ?
Cl21 C20 Cl22 101.9(12) . . ?
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
P1 N1 1.546(6) . ?
P1 N2 1.558(6) . ?
P1 N5 1.737(7) . ?
P1 N4 1.747(7) . ?
P2 N3 1.581(7) . ?
P2 N8 1.623(7) . ?
P2 N2 1.632(7) . ?
P2 N9 1.645(6) . ?
P3 N3 1.592(6) . ?
P3 N7 1.632(7) . ?
P3 N6 1.639(7) . ?
P3 N1 1.645(7) . ?
N4 C45 1.348(10) . ?
N4 C41 1.365(10) . ?
N5 C51 1.379(10) . ?
N5 C55 1.385(10) . ?
N6 C61 1.475(9) . ?
N7 C71 1.444(10) . ?
N8 C81 1.460(10) . ?
N9 C91 1.460(11) . ?
N10 C43 1.326(12) . ?
N10 C46 1.457(14) . ?
N10 C47 1.475(13) . ?
N11 C53 1.310(10) . ?
N11 C56 1.463(11) . ?
N11 C57 1.498(11) . ?
C41 C42 1.340(12) . ?
C42 C43 1.413(13) . ?
C43 C44 1.427(13) . ?
C44 C45 1.362(12) . ?
C51 C52 1.331(11) . ?
C52 C53 1.426(11) . ?
C53 C54 1.427(11) . ?
C54 C55 1.334(11) . ?
C61 C62 1.521(12) . ?
C61 C66 1.526(12) . ?
C62 C63 1.553(12) . ?
C63 C64 1.521(14) . ?
C64 C65 1.498(13) . ?
C65 C66 1.535(11) . ?
C71 C76 1.519(11) . ?
C71 C72 1.532(11) . ?
C72 C73 1.519(12) . ?
C73 C74 1.500(13) . ?
C74 C75 1.513(12) . ?
C75 C76 1.519(12) . ?
C81 C82 1.509(11) . ?
C81 C86 1.526(11) . ?
C82 C83 1.515(12) . ?
C83 C84 1.504(13) . ?
C84 C85 1.527(12) . ?
C85 C86 1.520(12) . ?
C91 C92 1.490(13) . ?
C91 C96 1.517(16) . ?
C92 C93 1.533(14) . ?
C93 C94 1.440(18) . ?
C94 C95 1.514(19) . ?
C95 C96 1.559(16) . ?
Cl2 Cl2 1.049(14) 2_656 ?
Cl2' Cl2" 1.61(2) . ?
Cl2' Cl2' 1.79(2) 2_766 ?
C10 Cl12 1.756(9) . ?
C10 Cl13 1.757(9) . ?
C10 Cl11 1.758(9) . ?
C20 Cl23 1.735(16) . ?
C20 Cl21 1.747(16) . ?
C20 Cl22 1.749(16) . ?
