#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:30:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179114 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307657.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_4307657
loop_
_publ_author_name
'Eric W. Ainscough'
'Andrew M. Brodie'
'Adrian B. Chaplin'
'Andreas Derwahl'
'John A. Harrison'
'Carl A. Otter'
_publ_contact_author_address
;
 Chemistry-Institute of Fundamental Sciences, Massey University, Private Bag 11222, Palmerston North, New Zealand
;
_publ_contact_author_email       A.M.Brodie@massey.ac.nz
_publ_contact_author_name
;
 Eric w. Ainscough, Andrew M. Brodie, Adrian B. Chaplin,
 Andeas Derwhal, John A. Harrison and Carl A. Otter
;
_publ_section_title
;
Conformational Flexibility in
2,2'-Dioxybiphenyl-chloro-cyclotetraphosphazenes and its Relevance to
Polyphosphazene Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2575
_journal_page_last               2583
_journal_paper_doi               10.1021/ic062141t
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C74 H50 Cl8 N8 O12 P8'
_chemical_formula_weight         1774.58
_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                105.0690(10)
_cell_angle_beta                 97.0330(10)
_cell_angle_gamma                93.2880(10)
_cell_formula_units_Z            2
_cell_length_a                   12.34300(10)
_cell_length_b                   15.49710(10)
_cell_length_c                   20.7351(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3784.53(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            33237
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.8733
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Acta Cryst., 1995, A51, 33'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.261
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         13739
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0379P)²+10.1371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                10341
_reflns_number_total             13739
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062141tsi20061113_035514_4.cif
_cod_data_source_block           3BC
_cod_database_code               4307657
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
Cl6 Cl 0.90777(12) 0.99235(10) 0.94605(10) 0.0646(5) Uani 1 1 d D . .
P6 P 0.47885(8) 0.01575(7) 0.33189(5) 0.0163(2) Uani 1 1 d . . .
P3 P 0.02173(9) 0.28303(7) 0.14285(6) 0.0197(2) Uani 1 1 d . . .
Cl4 Cl 0.43183(10) -0.07592(8) 0.24138(6) 0.0301(3) Uani 1 1 d . . .
P5 P 0.31103(8) 0.01282(7) 0.42359(5) 0.0162(2) Uani 1 1 d . . .
P8 P 0.30588(8) 0.20466(7) 0.44921(5) 0.0158(2) Uani 1 1 d . . .
P7 P 0.45307(9) 0.20564(7) 0.34634(5) 0.0174(2) Uani 1 1 d . . .
P2 P 0.01053(8) 0.47621(7) 0.16495(5) 0.0165(2) Uani 1 1 d . . .
P4 P 0.18759(8) 0.28776(7) 0.05202(5) 0.0160(2) Uani 1 1 d . . .
Cl2 Cl -0.12473(9) 0.53436(8) 0.14234(6) 0.0333(3) Uani 1 1 d . . .
P1 P 0.19157(9) 0.48148(7) 0.08230(5) 0.0172(2) Uani 1 1 d . . .
Cl3 Cl 0.63173(9) -0.01647(8) 0.35461(6) 0.0309(3) Uani 1 1 d . . .
Cl1 Cl 0.05001(11) 0.53929(10) 0.26443(6) 0.0430(3) Uani 1 1 d . . .
O3 O 0.0391(2) 0.25877(19) 0.21325(14) 0.0225(7) Uani 1 1 d . . .
O4 O -0.0726(2) 0.20949(19) 0.09870(14) 0.0189(6) Uani 1 1 d . . .
O1 O 0.3016(2) 0.52303(19) 0.13203(14) 0.0198(6) Uani 1 1 d . . .
O9 O 0.5541(2) 0.27122(18) 0.39127(14) 0.0182(6) Uani 1 1 d . . .
O8 O 0.2052(2) -0.03167(19) 0.37060(14) 0.0190(6) Uani 1 1 d . . .
O10 O 0.4308(2) 0.24127(18) 0.28093(14) 0.0200(6) Uani 1 1 d . . .
O5 O 0.3111(2) 0.26227(18) 0.06205(14) 0.0186(6) Uani 1 1 d . . .
O12 O 0.1833(2) 0.23278(18) 0.44680(14) 0.0196(6) Uani 1 1 d . . .
O6 O 0.1343(2) 0.21605(18) -0.01638(14) 0.0179(6) Uani 1 1 d . . .
O2 O 0.1877(2) 0.53706(18) 0.02768(14) 0.0190(6) Uani 1 1 d . . .
O7 O 0.3122(2) -0.04167(18) 0.47854(14) 0.0181(6) Uani 1 1 d . . .
C55 C 0.5397(3) 0.3838(3) 0.3014(2) 0.0195(9) Uani 1 1 d . . .
O11 O 0.3703(2) 0.27800(18) 0.51422(14) 0.0177(6) Uani 1 1 d . . .
N6 N 0.4867(3) 0.1081(2) 0.3160(2) 0.0285(9) Uani 1 1 d . . .
N3 N 0.1281(3) 0.2683(2) 0.10965(18) 0.0207(8) Uani 1 1 d . . .
N7 N 0.3534(3) 0.2190(2) 0.38610(17) 0.0191(8) Uani 1 1 d . . .
N2 N -0.0269(3) 0.3771(3) 0.1576(2) 0.0382(11) Uani 1 1 d . . .
C30 C 0.3201(3) 0.1150(3) -0.0118(2) 0.0174(9) Uani 1 1 d . . .
C4 C 0.2462(4) 0.8149(3) 0.0807(2) 0.0265(10) Uani 1 1 d . . .
H4 H 0.2591 0.8771 0.0918 0.032 Uiso 1 1 calc R . .
C38 C 0.3769(4) -0.1870(3) 0.4673(2) 0.0220(9) Uani 1 1 d . . .
H38 H 0.4475 -0.1593 0.4833 0.026 Uiso 1 1 calc R . .
C31 C 0.2812(3) 0.1466(3) -0.0718(2) 0.0186(9) Uani 1 1 d . . .
C50 C 0.7439(3) 0.2540(3) 0.3823(2) 0.0234(10) Uani 1 1 d . . .
H50 H 0.7444 0.2171 0.4112 0.028 Uiso 1 1 calc R . .
C26 C 0.3600(3) 0.1422(3) 0.1101(2) 0.0228(10) Uani 1 1 d . . .
H26 H 0.3635 0.1811 0.1530 0.027 Uiso 1 1 calc R . .
C20 C -0.2583(3) 0.1269(3) 0.2002(2) 0.0223(10) Uani 1 1 d . . .
H20 H -0.2573 0.0932 0.2313 0.027 Uiso 1 1 calc R . .
C23 C -0.2641(3) 0.2272(3) 0.1060(2) 0.0253(10) Uani 1 1 d . . .
H23 H -0.2657 0.2602 0.0744 0.030 Uiso 1 1 calc R . .
C24 C -0.1678(3) 0.1944(3) 0.1278(2) 0.0197(9) Uani 1 1 d . . .
C28 C 0.3811(3) -0.0024(3) 0.0378(2) 0.0238(10) Uani 1 1 d . . .
H28 H 0.4005 -0.0607 0.0325 0.029 Uiso 1 1 calc R . .
C35 C 0.1498(4) 0.2242(3) -0.1288(2) 0.0235(10) Uani 1 1 d . . .
H35 H 0.0895 0.2576 -0.1278 0.028 Uiso 1 1 calc R . .
C37 C 0.2907(3) -0.1363(3) 0.4584(2) 0.0177(9) Uani 1 1 d . . .
C65 C 0.1973(4) 0.3700(3) 0.6435(2) 0.0298(11) Uani 1 1 d . . .
H65 H 0.1375 0.4037 0.6491 0.036 Uiso 1 1 calc R . .
C6 C 0.3170(3) 0.6688(3) 0.0713(2) 0.0199(9) Uani 1 1 d . . .
C48 C 0.1050(3) -0.0473(3) 0.3944(2) 0.0205(9) Uani 1 1 d . . .
C59 C 0.3410(4) 0.3714(3) 0.2710(2) 0.0260(10) Uani 1 1 d . . .
H59 H 0.2740 0.3368 0.2611 0.031 Uiso 1 1 calc R . .
C36 C 0.1914(3) 0.1973(3) -0.0728(2) 0.0190(9) Uani 1 1 d . . .
C72 C 0.1661(3) 0.3245(3) 0.4572(2) 0.0205(9) Uani 1 1 d . . .
C21 C -0.3552(4) 0.1590(3) 0.1794(2) 0.0265(10) Uani 1 1 d . . .
H21 H -0.4187 0.1469 0.1967 0.032 Uiso 1 1 calc R . .
C25 C 0.3291(3) 0.1708(3) 0.0536(2) 0.0176(9) Uani 1 1 d . . .
C12 C 0.3993(3) 0.5408(3) 0.1071(2) 0.0215(9) Uani 1 1 d . . .
C49 C 0.6485(3) 0.2886(3) 0.3628(2) 0.0178(9) Uani 1 1 d . . .
C54 C 0.6427(3) 0.3442(3) 0.3193(2) 0.0197(9) Uani 1 1 d . . .
N1 N 0.0997(3) 0.5075(2) 0.1280(2) 0.0301(9) Uani 1 1 d . . .
C1 C 0.2089(3) 0.6310(3) 0.0482(2) 0.0198(9) Uani 1 1 d . . .
C19 C -0.1613(3) 0.1447(3) 0.1747(2) 0.0196(9) Uani 1 1 d . . .
C32 C 0.3302(4) 0.1242(3) -0.1311(2) 0.0220(9) Uani 1 1 d . . .
H32 H 0.3906 0.0908 -0.1324 0.026 Uiso 1 1 calc R . .
C29 C 0.3479(3) 0.0267(3) -0.0188(2) 0.0207(9) Uani 1 1 d . . .
H29 H 0.3439 -0.0125 -0.0616 0.025 Uiso 1 1 calc R . .
C7 C 0.4099(3) 0.6137(3) 0.0798(2) 0.0210(9) Uani 1 1 d . . .
C67 C 0.1868(3) 0.3808(3) 0.5234(2) 0.0215(9) Uani 1 1 d . . .
N8 N 0.3007(3) 0.1109(2) 0.46481(18) 0.0218(8) Uani 1 1 d . . .
N5 N 0.4113(3) -0.0078(2) 0.38373(18) 0.0226(8) Uani 1 1 d . . .
C61 C 0.3247(3) 0.2966(3) 0.5750(2) 0.0204(9) Uani 1 1 d . . .
C60 C 0.4372(4) 0.3342(3) 0.2861(2) 0.0198(9) Uani 1 1 d . . .
C17 C -0.0506(4) 0.0231(3) 0.2006(2) 0.0264(10) Uani 1 1 d . . .
H17 H -0.1145 -0.0157 0.1903 0.032 Uiso 1 1 calc R . .
C56 C 0.5422(4) 0.4740(3) 0.3005(2) 0.0261(10) Uani 1 1 d . . .
H56 H 0.6091 0.5087 0.3099 0.031 Uiso 1 1 calc R . .
C51 C 0.8396(4) 0.2751(3) 0.3578(2) 0.0273(10) Uani 1 1 d . . .
H51 H 0.9048 0.2529 0.3707 0.033 Uiso 1 1 calc R . .
C40 C 0.2506(4) -0.3200(3) 0.4288(2) 0.0268(10) Uani 1 1 d . . .
H40 H 0.2369 -0.3820 0.4188 0.032 Uiso 1 1 calc R . .
N4 N 0.1942(3) 0.3833(2) 0.03906(18) 0.0215(8) Uani 1 1 d . . .
C2 C 0.1216(4) 0.6819(3) 0.0418(2) 0.0249(10) Uani 1 1 d . . .
H2 H 0.0510 0.6540 0.0265 0.030 Uiso 1 1 calc R . .
C14 C 0.1410(4) 0.1381(3) 0.2328(2) 0.0282(11) Uani 1 1 d . . .
H14 H 0.2048 0.1769 0.2438 0.034 Uiso 1 1 calc R . .
C53 C 0.7402(3) 0.3638(3) 0.2948(2) 0.0229(10) Uani 1 1 d . . .
H53 H 0.7398 0.4002 0.2655 0.027 Uiso 1 1 calc R . .
C39 C 0.3571(4) -0.2797(3) 0.4521(2) 0.0267(10) Uani 1 1 d . . .
H39 H 0.4145 -0.3147 0.4576 0.032 Uiso 1 1 calc R . .
C3 C 0.1401(4) 0.7747(3) 0.0583(2) 0.0278(10) Uani 1 1 d . . .
H3 H 0.0821 0.8095 0.0543 0.033 Uiso 1 1 calc R . .
C18 C -0.0561(3) 0.1116(3) 0.1969(2) 0.0205(9) Uani 1 1 d . . .
C27 C 0.3858(3) 0.0544(3) 0.1019(2) 0.0243(10) Uani 1 1 d . . .
H27 H 0.4061 0.0337 0.1395 0.029 Uiso 1 1 calc R . .
C13 C 0.0424(3) 0.1674(3) 0.2134(2) 0.0208(9) Uani 1 1 d . . .
C70 C 0.1017(4) 0.4436(3) 0.4142(3) 0.0323(11) Uani 1 1 d . . .
H70 H 0.0738 0.4649 0.3781 0.039 Uiso 1 1 calc R . .
C5 C 0.3339(4) 0.7631(3) 0.0867(2) 0.0239(10) Uani 1 1 d . . .
H5 H 0.4045 0.7912 0.1012 0.029 Uiso 1 1 calc R . .
C69 C 0.1201(4) 0.5005(3) 0.4786(3) 0.0304(11) Uani 1 1 d . . .
H69 H 0.1040 0.5599 0.4857 0.036 Uiso 1 1 calc R . .
C42 C 0.1825(3) -0.1743(3) 0.4344(2) 0.0197(9) Uani 1 1 d . . .
C22 C -0.3578(4) 0.2093(3) 0.1327(2) 0.0272(10) Uani 1 1 d . . .
H22 H -0.4230 0.2312 0.1193 0.033 Uiso 1 1 calc R . .
C52 C 0.8368(4) 0.3295(3) 0.3139(2) 0.0277(11) Uani 1 1 d . . .
H52 H 0.9003 0.3431 0.2972 0.033 Uiso 1 1 calc R . .
C68 C 0.1623(4) 0.4701(3) 0.5326(3) 0.0275(10) Uani 1 1 d . . .
H68 H 0.1746 0.5094 0.5757 0.033 Uiso 1 1 calc R . .
C33 C 0.2903(4) 0.1508(3) -0.1874(2) 0.0278(11) Uani 1 1 d . . .
H33 H 0.3240 0.1354 -0.2260 0.033 Uiso 1 1 calc R . .
C34 C 0.2001(4) 0.2003(3) -0.1865(2) 0.0277(10) Uani 1 1 d . . .
H34 H 0.1732 0.2176 -0.2246 0.033 Uiso 1 1 calc R . .
C47 C 0.0226(4) 0.0068(3) 0.3844(2) 0.0271(10) Uani 1 1 d . . .
H47 H 0.0351 0.0548 0.3663 0.033 Uiso 1 1 calc R . .
C71 C 0.1249(3) 0.3544(3) 0.4029(3) 0.0285(11) Uani 1 1 d . . .
H71 H 0.1127 0.3158 0.3596 0.034 Uiso 1 1 calc R . .
C63 C 0.3367(5) 0.2918(3) 0.6903(2) 0.0351(12) Uani 1 1 d . . .
H63 H 0.3700 0.2738 0.7267 0.042 Uiso 1 1 calc R . .
C64 C 0.2472(5) 0.3426(3) 0.6972(2) 0.0377(13) Uani 1 1 d . . .
H64 H 0.2207 0.3581 0.7383 0.045 Uiso 1 1 calc R . .
C41 C 0.1651(4) -0.2677(3) 0.4204(2) 0.0252(10) Uani 1 1 d . . .
H41 H 0.0944 -0.2955 0.4050 0.030 Uiso 1 1 calc R . .
C10 C 0.5847(4) 0.5097(3) 0.0967(3) 0.0350(12) Uani 1 1 d . . .
H10 H 0.6427 0.4752 0.1019 0.042 Uiso 1 1 calc R . .
C66 C 0.2359(4) 0.3476(3) 0.5803(2) 0.0225(10) Uani 1 1 d . . .
C43 C 0.0914(3) -0.1181(3) 0.4233(2) 0.0218(9) Uani 1 1 d . . .
C9 C 0.5986(4) 0.5821(3) 0.0697(3) 0.0354(12) Uani 1 1 d . . .
H9 H 0.6659 0.5962 0.0573 0.042 Uiso 1 1 calc R . .
C62 C 0.3762(4) 0.2681(3) 0.6282(2) 0.0270(10) Uani 1 1 d . . .
H62 H 0.4357 0.2340 0.6227 0.032 Uiso 1 1 calc R . .
C8 C 0.5122(3) 0.6335(3) 0.0613(2) 0.0273(10) Uani 1 1 d . . .
H8 H 0.5223 0.6819 0.0432 0.033 Uiso 1 1 calc R . .
C15 C 0.1444(4) 0.0502(4) 0.2358(3) 0.0367(12) Uani 1 1 d . . .
H15 H 0.2108 0.0296 0.2487 0.044 Uiso 1 1 calc R . .
C44 C -0.0129(4) -0.1359(3) 0.4401(2) 0.0288(11) Uani 1 1 d . . .
H44 H -0.0255 -0.1835 0.4586 0.035 Uiso 1 1 calc R . .
C46 C -0.0795(4) -0.0123(3) 0.4022(2) 0.0334(12) Uani 1 1 d . . .
H46 H -0.1361 0.0232 0.3959 0.040 Uiso 1 1 calc R . .
C58 C 0.3463(4) 0.4612(3) 0.2709(2) 0.0322(11) Uani 1 1 d . . .
H58 H 0.2825 0.4872 0.2609 0.039 Uiso 1 1 calc R . .
C11 C 0.4843(4) 0.4882(3) 0.1159(2) 0.0284(10) Uani 1 1 d . . .
H11 H 0.4746 0.4399 0.1341 0.034 Uiso 1 1 calc R . .
C16 C 0.0484(4) -0.0079(3) 0.2195(3) 0.0357(12) Uani 1 1 d . . .
H16 H 0.0508 -0.0671 0.2213 0.043 Uiso 1 1 calc R . .
C45 C -0.0973(4) -0.0837(3) 0.4293(2) 0.0322(11) Uani 1 1 d . . .
H45 H -0.1660 -0.0968 0.4404 0.039 Uiso 1 1 calc R . .
C57 C 0.4470(4) 0.5121(3) 0.2859(2) 0.0320(11) Uani 1 1 d . . .
H57 H 0.4503 0.5723 0.2861 0.038 Uiso 1 1 calc R . .
Cl20 Cl 0.08269(12) 0.76385(10) 0.25538(7) 0.0466(3) Uani 1 1 d . . .
Cl21 Cl 0.31116(13) 0.72193(11) 0.27916(9) 0.0564(4) Uani 1 1 d . . .
C90 C 0.2016(5) 0.7380(6) 0.2239(3) 0.075(2) Uani 1 1 d . . .
H90A H 0.2251 0.7858 0.2049 0.090 Uiso 1 1 calc R . .
H90B H 0.1855 0.6838 0.1870 0.090 Uiso 1 1 calc R . .
Cl5 Cl 0.40118(11) 0.48069(10) 0.44988(9) 0.0550(4) Uani 1 1 d D . .
C91 C 0.4562(7) 0.5046(7) 0.5272(4) 0.031(2) Uani 0.50 1 d PD . .
C92 C 0.9577(7) 0.9938(7) 1.0212(4) 0.028(2) Uani 0.50 1 d PD . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C92 Cl6 C92 53.3(5) . 2_777 ?
N5 P6 N6 124.9(2) . . ?
N5 P6 Cl3 106.60(15) . . ?
N6 P6 Cl3 108.43(16) . . ?
N5 P6 Cl4 108.48(15) . . ?
N6 P6 Cl4 105.45(16) . . ?
Cl3 P6 Cl4 100.36(6) . . ?
N3 P3 N2 121.1(2) . . ?
N3 P3 O3 108.92(18) . . ?
N2 P3 O3 105.8(2) . . ?
N3 P3 O4 108.28(17) . . ?
N2 P3 O4 107.8(2) . . ?
O3 P3 O4 103.52(15) . . ?
N8 P5 N5 119.42(19) . . ?
N8 P5 O7 103.23(17) . . ?
N5 P5 O7 109.98(18) . . ?
N8 P5 O8 113.84(18) . . ?
N5 P5 O8 105.47(18) . . ?
O7 P5 O8 103.85(15) . . ?
N7 P8 N8 121.61(19) . . ?
N7 P8 O12 108.94(18) . . ?
N8 P8 O12 105.59(17) . . ?
N7 P8 O11 107.51(16) . . ?
N8 P8 O11 108.60(18) . . ?
O12 P8 O11 103.08(15) . . ?
N7 P7 N6 120.12(19) . . ?
N7 P7 O9 107.66(17) . . ?
N6 P7 O9 111.94(19) . . ?
N7 P7 O10 109.92(18) . . ?
N6 P7 O10 102.09(19) . . ?
O9 P7 O10 103.83(15) . . ?
N2 P2 N1 124.3(2) . . ?
N2 P2 Cl2 106.43(17) . . ?
N1 P2 Cl2 107.06(16) . . ?
N2 P2 Cl1 108.37(19) . . ?
N1 P2 Cl1 107.60(17) . . ?
Cl2 P2 Cl1 100.58(7) . . ?
N3 P4 N4 121.50(19) . . ?
N3 P4 O6 107.09(17) . . ?
N4 P4 O6 108.50(18) . . ?
N3 P4 O5 108.89(18) . . ?
N4 P4 O5 106.24(17) . . ?
O6 P4 O5 103.16(15) . . ?
N4 P1 N1 121.05(19) . . ?
N4 P1 O2 102.86(17) . . ?
N1 P1 O2 110.13(19) . . ?
N4 P1 O1 114.82(18) . . ?
N1 P1 O1 103.26(19) . . ?
O2 P1 O1 103.50(15) . . ?
C13 O3 P3 118.9(2) . . ?
C24 O4 P3 118.2(2) . . ?
C12 O1 P1 121.2(3) . . ?
C49 O9 P7 120.4(2) . . ?
C48 O8 P5 119.3(2) . . ?
C60 O10 P7 121.0(2) . . ?
C25 O5 P4 118.4(2) . . ?
C72 O12 P8 118.9(2) . . ?
C36 O6 P4 120.2(2) . . ?
C1 O2 P1 120.1(3) . . ?
C37 O7 P5 120.2(2) . . ?
C60 C55 C56 117.1(4) . . ?
C60 C55 C54 122.3(4) . . ?
C56 C55 C54 120.6(4) . . ?
C61 O11 P8 119.0(2) . . ?
P6 N6 P7 137.7(3) . . ?
P3 N3 P4 143.1(3) . . ?
P7 N7 P8 144.6(3) . . ?
P2 N2 P3 139.0(3) . . ?
C25 C30 C29 117.1(4) . . ?
C25 C30 C31 121.8(4) . . ?
C29 C30 C31 121.2(4) . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C37 C38 C39 119.2(4) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C36 C31 C32 116.8(4) . . ?
C36 C31 C30 121.3(4) . . ?
C32 C31 C30 121.9(4) . . ?
C49 C50 C51 119.0(4) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C25 C26 C27 118.9(4) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C23 C24 118.2(4) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C19 C24 C23 123.1(4) . . ?
C19 C24 O4 118.4(4) . . ?
C23 C24 O4 118.5(4) . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C36 C35 C34 118.6(4) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C38 C37 C42 123.0(4) . . ?
C38 C37 O7 117.9(4) . . ?
C42 C37 O7 119.0(4) . . ?
C64 C65 C66 121.0(5) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C1 C6 C5 116.2(4) . . ?
C1 C6 C7 122.7(4) . . ?
C5 C6 C7 121.1(4) . . ?
C47 C48 C43 123.0(4) . . ?
C47 C48 O8 117.6(4) . . ?
C43 C48 O8 119.4(4) . . ?
C60 C59 C58 118.9(4) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
C35 C36 C31 122.9(4) . . ?
C35 C36 O6 117.9(4) . . ?
C31 C36 O6 119.0(4) . . ?
C71 C72 C67 122.5(4) . . ?
C71 C72 O12 119.1(4) . . ?
C67 C72 O12 118.4(4) . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C26 C25 C30 123.0(4) . . ?
C26 C25 O5 118.6(4) . . ?
C30 C25 O5 118.3(4) . . ?
C11 C12 C7 122.9(4) . . ?
C11 C12 O1 117.5(4) . . ?
C7 C12 O1 119.4(4) . . ?
C50 C49 C54 123.0(4) . . ?
C50 C49 O9 118.3(4) . . ?
C54 C49 O9 118.6(4) . . ?
C49 C54 C53 116.9(4) . . ?
C49 C54 C55 121.9(4) . . ?
C53 C54 C55 121.2(4) . . ?
P2 N1 P1 147.8(3) . . ?
C2 C1 C6 123.1(4) . . ?
C2 C1 O2 117.9(4) . . ?
C6 C1 O2 119.0(4) . . ?
C24 C19 C20 117.2(4) . . ?
C24 C19 C18 121.2(4) . . ?
C20 C19 C18 121.7(4) . . ?
C33 C32 C31 121.2(4) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C28 C29 C30 120.4(4) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C12 C7 C8 117.2(4) . . ?
C12 C7 C6 121.4(4) . . ?
C8 C7 C6 121.3(4) . . ?
C68 C67 C72 117.0(4) . . ?
C68 C67 C66 121.8(4) . . ?
C72 C67 C66 121.2(4) . . ?
P5 N8 P8 134.8(2) . . ?
P6 N5 P5 146.9(3) . . ?
C66 C61 C62 123.3(4) . . ?
C66 C61 O11 118.6(4) . . ?
C62 C61 O11 117.9(4) . . ?
C59 C60 C55 122.5(4) . . ?
C59 C60 O10 117.9(4) . . ?
C55 C60 O10 119.5(4) . . ?
C16 C17 C18 121.1(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C52 C51 C50 119.6(4) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
P1 N4 P4 135.9(2) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
C38 C39 C40 119.7(4) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C2 C3 C4 119.3(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C17 C18 C13 117.2(4) . . ?
C17 C18 C19 121.5(4) . . ?
C13 C18 C19 121.3(4) . . ?
C28 C27 C26 119.9(4) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C14 C13 C18 122.5(4) . . ?
C14 C13 O3 118.8(4) . . ?
C18 C13 O3 118.7(4) . . ?
C69 C70 C71 120.2(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C70 C69 C68 120.6(4) . . ?
C70 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C41 C42 C37 116.4(4) . . ?
C41 C42 C43 121.8(4) . . ?
C37 C42 C43 121.8(4) . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C53 C52 C51 120.8(4) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C69 C68 C67 120.9(4) . . ?
C69 C68 H68 119.5 . . ?
C67 C68 H68 119.5 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C48 C47 C46 118.4(4) . . ?
C48 C47 H47 120.8 . . ?
C46 C47 H47 120.8 . . ?
C72 C71 C70 118.8(5) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
C64 C63 C62 119.6(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C65 C64 C63 120.8(4) . . ?
C65 C64 H64 119.6 . . ?
C63 C64 H64 119.6 . . ?
C40 C41 C42 121.6(4) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C61 C66 C65 116.9(4) . . ?
C61 C66 C67 121.6(4) . . ?
C65 C66 C67 121.5(4) . . ?
C48 C43 C44 117.0(4) . . ?
C48 C43 C42 121.6(4) . . ?
C44 C43 C42 121.3(4) . . ?
C8 C9 C10 120.1(4) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C61 C62 C63 118.6(5) . . ?
C61 C62 H62 120.7 . . ?
C63 C62 H62 120.7 . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C14 C15 C16 120.2(5) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C45 C46 C47 120.4(4) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C57 C58 C59 119.9(4) . . ?
C57 C58 H58 120.1 . . ?
C59 C58 H58 120.1 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C56 C57 C58 120.5(4) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
Cl20 C90 Cl21 117.5(4) . . ?
Cl20 C90 H90A 107.9 . . ?
Cl21 C90 H90A 107.9 . . ?
Cl20 C90 H90B 107.9 . . ?
Cl21 C90 H90B 107.9 . . ?
H90A C90 H90B 107.2 . . ?
C91 Cl5 C91 58.4(5) . 2_666 ?
Cl5 C91 C91 65.4(5) . 2_666 ?
Cl5 C91 Cl5 121.6(5) . 2_666 ?
C91 C91 Cl5 56.2(5) 2_666 2_666 ?
C92 C92 Cl6 66.7(6) 2_777 . ?
C92 C92 Cl6 60.0(6) 2_777 2_777 ?
Cl6 C92 Cl6 126.7(5) . 2_777 ?
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
Cl6 C92 1.598(9) . ?
Cl6 C92 1.694(9) 2_777 ?
P6 N5 1.540(3) . ?
P6 N6 1.550(4) . ?
P6 Cl3 2.0111(15) . ?
P6 Cl4 2.0321(15) . ?
P3 N3 1.557(3) . ?
P3 N2 1.579(4) . ?
P3 O3 1.593(3) . ?
P3 O4 1.593(3) . ?
P5 N8 1.559(4) . ?
P5 N5 1.574(3) . ?
P5 O7 1.584(3) . ?
P5 O8 1.594(3) . ?
P8 N7 1.559(3) . ?
P8 N8 1.568(4) . ?
P8 O12 1.597(3) . ?
P8 O11 1.606(3) . ?
P7 N7 1.557(3) . ?
P7 N6 1.580(4) . ?
P7 O9 1.592(3) . ?
P7 O10 1.592(3) . ?
P2 N2 1.541(4) . ?
P2 N1 1.541(4) . ?
P2 Cl2 2.0050(15) . ?
P2 Cl1 2.0245(16) . ?
P4 N3 1.560(3) . ?
P4 N4 1.571(4) . ?
P4 O6 1.596(3) . ?
P4 O5 1.600(3) . ?
P1 N4 1.557(4) . ?
P1 N1 1.569(4) . ?
P1 O2 1.589(3) . ?
P1 O1 1.591(3) . ?
O3 C13 1.419(5) . ?
O4 C24 1.419(5) . ?
O1 C12 1.410(5) . ?
O9 C49 1.412(5) . ?
O8 C48 1.417(5) . ?
O10 C60 1.414(5) . ?
O5 C25 1.416(5) . ?
O12 C72 1.414(5) . ?
O6 C36 1.414(5) . ?
O2 C1 1.406(5) . ?
O7 C37 1.417(5) . ?
C55 C60 1.398(6) . ?
C55 C56 1.401(6) . ?
C55 C54 1.491(6) . ?
O11 C61 1.412(5) . ?
C30 C25 1.393(6) . ?
C30 C29 1.405(6) . ?
C30 C31 1.490(6) . ?
C4 C3 1.388(6) . ?
C4 C5 1.397(6) . ?
C4 H4 0.9300 . ?
C38 C37 1.381(6) . ?
C38 C39 1.388(6) . ?
C38 H38 0.9300 . ?
C31 C36 1.396(6) . ?
C31 C32 1.407(6) . ?
C50 C49 1.381(6) . ?
C50 C51 1.396(6) . ?
C50 H50 0.9300 . ?
C26 C25 1.376(6) . ?
C26 C27 1.387(6) . ?
C26 H26 0.9300 . ?
C20 C21 1.385(6) . ?
C20 C19 1.407(6) . ?
C20 H20 0.9300 . ?
C23 C22 1.385(6) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9300 . ?
C24 C19 1.387(6) . ?
C28 C27 1.384(6) . ?
C28 C29 1.388(6) . ?
C28 H28 0.9300 . ?
C35 C36 1.384(6) . ?
C35 C34 1.390(6) . ?
C35 H35 0.9300 . ?
C37 C42 1.404(6) . ?
C65 C64 1.380(7) . ?
C65 C66 1.415(6) . ?
C65 H65 0.9300 . ?
C6 C1 1.400(6) . ?
C6 C5 1.410(6) . ?
C6 C7 1.489(6) . ?
C48 C47 1.385(6) . ?
C48 C43 1.392(6) . ?
C59 C60 1.386(6) . ?
C59 C58 1.390(7) . ?
C59 H59 0.9300 . ?
C72 C71 1.378(6) . ?
C72 C67 1.406(6) . ?
C21 C22 1.390(7) . ?
C21 H21 0.9300 . ?
C12 C11 1.387(6) . ?
C12 C7 1.396(6) . ?
C49 C54 1.399(6) . ?
C54 C53 1.408(6) . ?
C1 C2 1.384(6) . ?
C19 C18 1.488(6) . ?
C32 C33 1.381(6) . ?
C32 H32 0.9300 . ?
C29 H29 0.9300 . ?
C7 C8 1.404(6) . ?
C67 C68 1.403(6) . ?
C67 C66 1.483(6) . ?
C61 C66 1.386(6) . ?
C61 C62 1.391(6) . ?
C17 C16 1.388(7) . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C56 C57 1.382(7) . ?
C56 H56 0.9300 . ?
C51 C52 1.390(7) . ?
C51 H51 0.9300 . ?
C40 C41 1.388(6) . ?
C40 C39 1.395(6) . ?
C40 H40 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C14 C13 1.375(6) . ?
C14 C15 1.383(7) . ?
C14 H14 0.9300 . ?
C53 C52 1.388(6) . ?
C53 H53 0.9300 . ?
C39 H39 0.9300 . ?
C3 H3 0.9300 . ?
C18 C13 1.402(6) . ?
C27 H27 0.9300 . ?
C70 C69 1.380(7) . ?
C70 C71 1.393(7) . ?
C70 H70 0.9300 . ?
C5 H5 0.9300 . ?
C69 C68 1.381(7) . ?
C69 H69 0.9300 . ?
C42 C41 1.399(6) . ?
C42 C43 1.493(6) . ?
C22 H22 0.9300 . ?
C52 H52 0.9300 . ?
C68 H68 0.9300 . ?
C33 C34 1.387(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C47 C46 1.393(6) . ?
C47 H47 0.9300 . ?
C71 H71 0.9300 . ?
C63 C64 1.393(8) . ?
C63 C62 1.399(6) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C41 H41 0.9300 . ?
C10 C9 1.389(7) . ?
C10 C11 1.395(7) . ?
C10 H10 0.9300 . ?
C43 C44 1.404(6) . ?
C9 C8 1.388(7) . ?
C9 H9 0.9300 . ?
C62 H62 0.9300 . ?
C8 H8 0.9300 . ?
C15 C16 1.396(7) . ?
C15 H15 0.9300 . ?
C44 C45 1.387(7) . ?
C44 H44 0.9300 . ?
C46 C45 1.384(7) . ?
C46 H46 0.9300 . ?
C58 C57 1.389(7) . ?
C58 H58 0.9300 . ?
C11 H11 0.9300 . ?
C16 H16 0.9300 . ?
C45 H45 0.9300 . ?
C57 H57 0.9300 . ?
Cl20 C90 1.706(7) . ?
Cl21 C90 1.736(7) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
Cl5 C91 1.601(9) . ?
Cl5 C91 1.752(9) 2_666 ?
C91 C91 1.641(18) 2_666 ?
C91 Cl5 1.752(9) 2_666 ?
C92 C92 1.479(17) 2_777 ?
C92 Cl6 1.694(9) 2_777 ?
