#------------------------------------------------------------------------------
#$Date: 2018-08-26 05:34:59 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210159 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300906.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_4300906
loop_
_publ_author_name
'Richards, Philip I.'
'Steiner, Alexander'
_publ_section_title
;
 A Spirocyclic System Comprising Both Phosphazane and Phosphazene Rings
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              275
_journal_page_last               281
_journal_paper_doi               10.1021/ic048665f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C54 H110 N12 P6'
_chemical_formula_weight         1113.36
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.6010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4414(6)
_cell_length_b                   24.2507(14)
_cell_length_c                   12.2069(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3210.0(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.152
_cod_duplicate_entry             4308371
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               4300906
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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 0.17818(12) 0.7500 0.31461(11) 0.0365(4) Uani 1 2 d SU . .
P2 P -0.08052(13) 0.7500 0.25745(12) 0.0422(4) Uani 1 2 d SU . .
P3 P 0.02963(13) 0.7500 0.08010(11) 0.0409(4) Uani 1 2 d SU . .
P4 P 0.40560(13) 0.7500 0.42762(12) 0.0493(5) Uani 1 2 d SU . .
P5 P -0.26629(14) 0.7500 0.33107(13) 0.0507(5) Uani 1 2 d SU . .
P6 P -0.01528(14) 0.7500 -0.13894(12) 0.0546(5) Uani 1 2 d SU . .
N1 N 0.0559(4) 0.7500 0.3493(4) 0.0425(12) Uani 1 2 d SU . .
N2 N -0.0863(4) 0.7500 0.1263(4) 0.0535(15) Uani 1 2 d SU . .
N3 N 0.1589(4) 0.7500 0.1789(4) 0.0435(12) Uani 1 2 d SU . .
N4 N 0.2831(3) 0.70369(16) 0.3847(3) 0.0443(8) Uani 1 1 d DU . .
C41 C 0.2886(5) 0.6465(2) 0.3505(4) 0.0620(13) Uani 1 1 d DU . .
H41 H 0.2006 0.6361 0.3112 0.074 Uiso 1 1 calc R A 1
C42 C 0.3306(9) 0.6081(3) 0.4540(7) 0.078(3) Uiso 0.691(7) 1 d PDU B 1
H42A H 0.4152 0.6185 0.5018 0.094 Uiso 0.691(7) 1 calc PR B 1
H42B H 0.2758 0.6130 0.5018 0.094 Uiso 0.691(7) 1 calc PR B 1
C43 C 0.3299(12) 0.5482(4) 0.4203(10) 0.098(3) Uiso 0.691(7) 1 d PDU B 1
H43A H 0.3709 0.5259 0.4899 0.118 Uiso 0.691(7) 1 calc PR B 1
H43B H 0.2437 0.5353 0.3877 0.118 Uiso 0.691(7) 1 calc PR B 1
C44 C 0.3956(13) 0.5402(5) 0.3326(10) 0.114(4) Uiso 0.691(7) 1 d PDU B 1
H44A H 0.4842 0.5486 0.3692 0.136 Uiso 0.691(7) 1 calc PR B 1
H44B H 0.3887 0.5010 0.3087 0.136 Uiso 0.691(7) 1 calc PR B 1
C45 C 0.3466(12) 0.5749(4) 0.2291(10) 0.117(4) Uiso 0.691(7) 1 d PDU B 1
H45A H 0.2607 0.5640 0.1868 0.140 Uiso 0.691(7) 1 calc PR B 1
H45B H 0.3966 0.5695 0.1770 0.140 Uiso 0.691(7) 1 calc PR B 1
C46 C 0.3500(10) 0.6356(4) 0.2637(8) 0.088(3) Uiso 0.691(7) 1 d PDU B 1
H46A H 0.4370 0.6477 0.2948 0.106 Uiso 0.691(7) 1 calc PR B 1
H46B H 0.3096 0.6579 0.1939 0.106 Uiso 0.691(7) 1 calc PR B 1
C42' C 0.4271(12) 0.6285(6) 0.3976(17) 0.074(5) Uiso 0.309(7) 1 d PDU B 2
H42C H 0.4768 0.6537 0.3666 0.089 Uiso 0.309(7) 1 calc PR B 2
H42D H 0.4564 0.6320 0.4828 0.089 Uiso 0.309(7) 1 calc PR B 2
C43' C 0.4475(18) 0.5704(7) 0.366(2) 0.101(7) Uiso 0.309(7) 1 d PDU B 2
H43C H 0.4401 0.5689 0.2826 0.122 Uiso 0.309(7) 1 calc PR B 2
H43D H 0.5322 0.5587 0.4106 0.122 Uiso 0.309(7) 1 calc PR B 2
C44' C 0.3583(14) 0.5319(7) 0.3880(18) 0.065(5) Uiso 0.309(7) 1 d PDU B 2
H44C H 0.3670 0.4956 0.3545 0.078 Uiso 0.309(7) 1 calc PR B 2
H44D H 0.3792 0.5270 0.4726 0.078 Uiso 0.309(7) 1 calc PR B 2
C45' C 0.2289(16) 0.5496(7) 0.341(2) 0.107(8) Uiso 0.309(7) 1 d PDU B 2
H45C H 0.1763 0.5234 0.3664 0.129 Uiso 0.309(7) 1 calc PR B 2
H45D H 0.2032 0.5485 0.2555 0.129 Uiso 0.309(7) 1 calc PR B 2
C46' C 0.2089(18) 0.6070(6) 0.379(2) 0.101(7) Uiso 0.309(7) 1 d PDU B 2
H46C H 0.1219 0.6179 0.3417 0.122 Uiso 0.309(7) 1 calc PR B 2
H46D H 0.2249 0.6072 0.4640 0.122 Uiso 0.309(7) 1 calc PR B 2
N5 N -0.1725(3) 0.70346(18) 0.2883(3) 0.0523(10) Uani 1 1 d DU . .
C51 C -0.1311(10) 0.6523(3) 0.3466(9) 0.072(3) Uiso 0.612(8) 1 d PDU C 1
H51 H -0.0528 0.6615 0.4092 0.086 Uiso 0.612(8) 1 calc PR C 1
C52 C -0.2154(11) 0.6285(4) 0.4086(10) 0.095(4) Uiso 0.612(8) 1 d PDU C 1
H52A H -0.2195 0.6543 0.4700 0.114 Uiso 0.612(8) 1 calc PR C 1
H52B H -0.2996 0.6247 0.3530 0.114 Uiso 0.612(8) 1 calc PR C 1
C53 C -0.1729(16) 0.5743(6) 0.4606(13) 0.122(5) Uiso 0.612(8) 1 d PDU C 1
H53A H -0.2376 0.5579 0.4884 0.147 Uiso 0.612(8) 1 calc PR C 1
H53B H -0.0982 0.5795 0.5283 0.147 Uiso 0.612(8) 1 calc PR C 1
C54 C -0.1442(17) 0.5353(6) 0.3784(16) 0.146(7) Uiso 0.612(8) 1 d PDU C 1
H54A H -0.1094 0.5011 0.4203 0.175 Uiso 0.612(8) 1 calc PR C 1
H54B H -0.2219 0.5255 0.3173 0.175 Uiso 0.612(8) 1 calc PR C 1
C55 C -0.0567(14) 0.5575(5) 0.3233(13) 0.126(5) Uiso 0.612(8) 1 d PDU C 1
H55A H -0.0502 0.5314 0.2633 0.151 Uiso 0.612(8) 1 calc PR C 1
H55B H 0.0258 0.5606 0.3821 0.151 Uiso 0.612(8) 1 calc PR C 1
C56 C -0.0942(10) 0.6124(4) 0.2697(9) 0.085(3) Uiso 0.612(8) 1 d PDU C 1
H56A H -0.1643 0.6075 0.1977 0.102 Uiso 0.612(8) 1 calc PR C 1
H56B H -0.0248 0.6283 0.2483 0.102 Uiso 0.612(8) 1 calc PR C 1
C51' C -0.1711(13) 0.6435(5) 0.2846(15) 0.079(4) Uiso 0.388(8) 1 d PDU C 2
H51' H -0.1565 0.6332 0.2107 0.095 Uiso 0.388(8) 1 calc PR C 2
C52' C -0.2801(14) 0.6128(6) 0.2878(18) 0.100(6) Uiso 0.388(8) 1 d PDU C 2
H52C H -0.3493 0.6206 0.2165 0.120 Uiso 0.388(8) 1 calc PR C 2
H52D H -0.3044 0.6255 0.3545 0.120 Uiso 0.388(8) 1 calc PR C 2
C53' C -0.257(3) 0.5523(8) 0.298(2) 0.177(12) Uiso 0.388(8) 1 d PDU C 2
H53C H -0.3363 0.5326 0.2841 0.212 Uiso 0.388(8) 1 calc PR C 2
H53D H -0.2209 0.5403 0.2379 0.212 Uiso 0.388(8) 1 calc PR C 2
C54' C -0.173(2) 0.5385(10) 0.413(2) 0.134(9) Uiso 0.388(8) 1 d PDU C 2
H54C H -0.2218 0.5356 0.4662 0.161 Uiso 0.388(8) 1 calc PR C 2
H54D H -0.1372 0.5017 0.4084 0.161 Uiso 0.388(8) 1 calc PR C 2
C55' C -0.073(2) 0.5767(9) 0.4618(17) 0.117(7) Uiso 0.388(8) 1 d PDU C 2
H55C H 0.0054 0.5555 0.4873 0.140 Uiso 0.388(8) 1 calc PR C 2
H55D H -0.0843 0.5936 0.5314 0.140 Uiso 0.388(8) 1 calc PR C 2
C56' C -0.059(2) 0.6219(12) 0.384(3) 0.231(14) Uiso 0.388(8) 1 d PDU C 2
H56C H 0.0031 0.6095 0.3481 0.277 Uiso 0.388(8) 1 calc PR C 2
H56D H -0.0229 0.6539 0.4333 0.277 Uiso 0.388(8) 1 calc PR C 2
N6 N 0.0190(3) 0.70435(18) -0.0234(3) 0.0523(10) Uani 1 1 d DU . .
C61 C -0.0012(6) 0.6457(3) -0.0241(5) 0.0774(17) Uani 1 1 d DU . .
H61 H 0.0315 0.6321 0.0574 0.093 Uiso 1 1 calc R . .
C62 C -0.1351(7) 0.6311(3) -0.0704(9) 0.134(3) Uani 1 1 d DU . .
H62A H -0.1712 0.6482 -0.1475 0.161 Uiso 1 1 calc R . .
H62B H -0.1781 0.6466 -0.0186 0.161 Uiso 1 1 calc R . .
C63 C -0.1564(11) 0.5699(4) -0.0806(12) 0.176(5) Uani 1 1 d DU . .
H63A H -0.1323 0.5530 -0.0028 0.211 Uiso 1 1 calc R . .
H63B H -0.2449 0.5621 -0.1198 0.211 Uiso 1 1 calc R . .
C64 C -0.0805(12) 0.5461(5) -0.1491(11) 0.189(6) Uani 1 1 d DU . .
H64A H -0.0938 0.5057 -0.1550 0.227 Uiso 1 1 calc R . .
H64B H -0.1105 0.5613 -0.2284 0.227 Uiso 1 1 calc R . .
C65 C 0.0540(12) 0.5569(4) -0.1001(14) 0.199(6) Uani 1 1 d DU . .
H65A H 0.0871 0.5405 -0.0220 0.239 Uiso 1 1 calc R . .
H65B H 0.0980 0.5405 -0.1500 0.239 Uiso 1 1 calc R . .
C66 C 0.0705(10) 0.6171(4) -0.0941(9) 0.145(4) Uani 1 1 d DU . .
H66A H 0.0435 0.6322 -0.1736 0.174 Uiso 1 1 calc R . .
H66B H 0.1593 0.6255 -0.0590 0.174 Uiso 1 1 calc R . .
N7 N 0.4499(5) 0.7500 0.5698(4) 0.071(2) Uani 1 2 d SU . .
H7 H 0.3943 0.7570 0.6039 0.085 Uiso 0.50 1 calc PR D .
C71 C 0.5821(7) 0.7385(3) 0.6459(6) 0.048(2) Uiso 0.50 1 d PDU D -1
C72 C 0.5817(8) 0.7367(4) 0.7685(7) 0.060(3) Uiso 0.50 1 d PDU D -1
H72A H 0.5408 0.7697 0.7849 0.090 Uiso 0.50 1 calc PR D -1
H72B H 0.6668 0.7353 0.8208 0.090 Uiso 0.50 1 calc PR D -1
H72C H 0.5372 0.7038 0.7799 0.090 Uiso 0.50 1 calc PR D -1
C73 C 0.6453(10) 0.6882(4) 0.6166(9) 0.052(2) Uiso 0.50 1 d PDU D -1
H73A H 0.6450 0.6908 0.5364 0.078 Uiso 0.50 1 calc PR D -1
H73B H 0.6013 0.6548 0.6262 0.078 Uiso 0.50 1 calc PR D -1
H73C H 0.7307 0.6865 0.6684 0.078 Uiso 0.50 1 calc PR D -1
C74 C 0.6500(10) 0.7902(4) 0.6265(9) 0.054(3) Uiso 0.50 1 d PDU D -1
H74A H 0.6098 0.8231 0.6446 0.080 Uiso 0.50 1 calc PR D -1
H74B H 0.6475 0.7917 0.5455 0.080 Uiso 0.50 1 calc PR D -1
H74C H 0.7359 0.7889 0.6768 0.080 Uiso 0.50 1 calc PR D -1
N8 N -0.4035(5) 0.7500 0.2329(5) 0.073(2) Uani 1 2 d SU . .
H8 H -0.4605 0.7610 0.2622 0.088 Uiso 0.50 1 calc PR C .
C81 C -0.4586(7) 0.7362(3) 0.1056(8) 0.053(2) Uiso 0.50 1 d PDU C -1
C82 C -0.5904(11) 0.7161(6) 0.0780(15) 0.111(5) Uiso 0.50 1 d PDU C -1
H82A H -0.6376 0.7426 0.1076 0.167 Uiso 0.50 1 calc PR C -1
H82B H -0.5909 0.6801 0.1145 0.167 Uiso 0.50 1 calc PR C -1
H82C H -0.6279 0.7126 -0.0059 0.167 Uiso 0.50 1 calc PR C -1
C83 C -0.3907(10) 0.6947(4) 0.0572(9) 0.058(2) Uiso 0.50 1 d PDU C -1
H83A H -0.3894 0.6591 0.0956 0.088 Uiso 0.50 1 calc PR C -1
H83B H -0.3060 0.7074 0.0705 0.088 Uiso 0.50 1 calc PR C -1
H83C H -0.4325 0.6906 -0.0260 0.088 Uiso 0.50 1 calc PR C -1
C84 C -0.4625(18) 0.7921(6) 0.0565(17) 0.123(6) Uiso 0.50 1 d PDU C -1
H84A H -0.5087 0.8167 0.0914 0.185 Uiso 0.50 1 calc PR C -1
H84B H -0.5033 0.7906 -0.0273 0.185 Uiso 0.50 1 calc PR C -1
H84C H -0.3783 0.8060 0.0727 0.185 Uiso 0.50 1 calc PR C -1
N9 N 0.1083(5) 0.7500 -0.1804(4) 0.072(2) Uani 1 2 d SU . .
H9 H 0.1787 0.7573 -0.1266 0.086 Uiso 0.50 1 calc PR E .
C91 C 0.1150(6) 0.7389(3) -0.2995(6) 0.0384(19) Uiso 0.50 1 d PDU E -1
C92 C -0.0137(7) 0.7358(3) -0.3860(7) 0.048(2) Uiso 0.50 1 d PDU E -1
H92A H -0.0607 0.7685 -0.3782 0.072 Uiso 0.50 1 calc PR E -1
H92B H -0.0553 0.7026 -0.3712 0.072 Uiso 0.50 1 calc PR E -1
H92C H -0.0084 0.7343 -0.4645 0.072 Uiso 0.50 1 calc PR E -1
C93 C 0.1834(12) 0.6888(5) -0.3172(12) 0.073(3) Uiso 0.50 1 d PDU E -1
H93A H 0.2673 0.6893 -0.2624 0.109 Uiso 0.50 1 calc PR E -1
H93B H 0.1869 0.6886 -0.3964 0.109 Uiso 0.50 1 calc PR E -1
H93C H 0.1406 0.6556 -0.3045 0.109 Uiso 0.50 1 calc PR E -1
C94 C 0.1869(11) 0.7895(5) -0.3155(11) 0.064(3) Uiso 0.50 1 d PDU E -1
H94A H 0.1447 0.8229 -0.3033 0.096 Uiso 0.50 1 calc PR E -1
H94B H 0.1922 0.7897 -0.3941 0.096 Uiso 0.50 1 calc PR E -1
H94C H 0.2702 0.7884 -0.2595 0.096 Uiso 0.50 1 calc PR E -1
C11 C 0.507(2) 0.4853(6) 0.0492(14) 0.224(7) Uani 1 1 d U . .
H11A H 0.5270 0.5153 0.1074 0.269 Uiso 1 1 calc R . .
H11B H 0.4199 0.4761 0.0394 0.269 Uiso 1 1 calc R . .
C12 C 0.559(2) 0.4469(8) 0.1079(18) 0.239(8) Uani 1 1 d U . .
H12A H 0.6450 0.4546 0.1115 0.287 Uiso 1 1 calc R . .
H12B H 0.5328 0.4166 0.0509 0.287 Uiso 1 1 calc R . .
C13 C 0.578(2) 0.4198(8) 0.2013(19) 0.278(11) Uani 1 1 d U . .
H13A H 0.6393 0.3910 0.2058 0.416 Uiso 1 1 calc R . .
H13B H 0.5007 0.4029 0.2026 0.416 Uiso 1 1 calc R . .
H13C H 0.6086 0.4448 0.2674 0.416 Uiso 1 1 calc R . .
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 1.586(4) . ?
P1 N3 1.600(4) . ?
P1 N4 1.667(4) 4_575 ?
P1 N4 1.667(4) . ?
P1 P4 2.527(2) . ?
P2 N2 1.581(5) . ?
P2 N1 1.605(5) . ?
P2 N5 1.666(4) 4_575 ?
P2 N5 1.666(4) . ?
P2 P5 2.558(2) . ?
P3 N3 1.582(5) . ?
P3 N2 1.598(5) . ?
P3 N6 1.655(4) . ?
P3 N6 1.655(4) 4_575 ?
P3 P6 2.5567(19) . ?
P4 N7 1.646(5) . ?
P4 N4 1.741(4) 4_575 ?
P4 N4 1.741(4) . ?
P5 N8 1.643(6) . ?
P5 N5 1.748(4) 4_575 ?
P5 N5 1.748(4) . ?
P6 N9 1.647(5) . ?
P6 N6 1.736(4) 4_575 ?
P6 N6 1.737(4) . ?
N4 C41 1.456(6) . ?
C41 C46' 1.441(13) . ?
C41 C46 1.470(9) . ?
C41 C42 1.517(8) . ?
C41 C42' 1.565(12) . ?
C42 C43 1.509(11) . ?
C43 C44 1.504(12) . ?
C44 C45 1.472(12) . ?
C45 C46 1.529(11) . ?
C42' C43' 1.501(15) . ?
C43' C44' 1.471(14) . ?
C44' C45' 1.471(14) . ?
C45' C46' 1.511(15) . ?
N5 C51 1.433(9) . ?
N5 C51' 1.455(12) . ?
C51 C56 1.500(11) . ?
C51 C52 1.518(11) . ?
C52 C53 1.473(12) . ?
C53 C54 1.489(13) . ?
C54 C55 1.474(13) . ?
C55 C56 1.484(12) . ?
C51' C52' 1.463(13) . ?
C51' C56' 1.546(14) . ?
C52' C53' 1.489(15) . ?
C53' C54' 1.467(15) . ?
C54' C55' 1.448(14) . ?
C55' C56' 1.492(15) . ?
N6 C61 1.441(7) . ?
C61 C62 1.497(8) . ?
C61 C66 1.527(8) . ?
C62 C63 1.503(10) . ?
C63 C64 1.500(11) . ?
C64 C65 1.486(12) . ?
C65 C66 1.471(11) . ?
N7 C71 1.527(9) 4_575 ?
N7 C71 1.527(9) . ?
C71 C72 1.498(9) . ?
C71 C73 1.519(10) . ?
C71 C74 1.533(10) . ?
N8 C81 1.516(10) . ?
N8 C81 1.516(10) 4_575 ?
C81 C84 1.477(12) . ?
C81 C83 1.501(10) . ?
C81 C82 1.517(12) . ?
N9 C91 1.503(8) . ?
N9 C91 1.503(8) 4_575 ?
C91 C93 1.498(11) . ?
C91 C92 1.516(8) . ?
C91 C94 1.524(11) . ?
C11 C12 1.210(19) . ?
C11 C11 1.36(3) 3_665 ?
C12 C13 1.27(2) . ?
