#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180107 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/05/7100527.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_7100527
loop_
_publ_author_name
'K. C. Kumara Swamy'
'Manab Chakravarty'
'Praveen Kommana'
_publ_section_title
;
Nonstoichiometry induced by differential oxygen/ lone
pair occupation in chiral bicyclic 1,1'-binaphthoxy cyclodiphosphazanes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509327a
_journal_year                    2005
_chemical_formula_sum            'C56 H60 N4 O4.34 P4'
_chemical_formula_weight         982.40
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.344(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.838(3)
_cell_length_b                   9.590(3)
_cell_length_c                   23.901(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5023(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.297
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100527
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.08079(5) 0.35488(10) 0.35445(4) 0.0504(3) Uani 1 1 d . . .
P2 P 0.04926(4) 0.47141(9) 0.43647(4) 0.0474(3) Uani 1 1 d . . .
O1 O 0.14812(11) 0.2816(2) 0.37801(10) 0.0511(6) Uani 1 1 d . . .
O2 O 0.10052(11) 0.4491(2) 0.49949(10) 0.0470(6) Uani 1 1 d . . .
O3 O 0.0606(8) 0.3272(18) 0.2978(6) 0.076(5) Uani 0.17 1 d P . .
N1 N 0.04344(13) 0.3155(3) 0.40347(12) 0.0462(7) Uani 1 1 d . . .
N2 N 0.08921(13) 0.5097(3) 0.38833(12) 0.0479(7) Uani 1 1 d . . .
C1 C 0.00084(17) 0.1987(4) 0.40207(17) 0.0535(9) Uani 1 1 d . . .
C2 C 0.0384(2) 0.0675(4) 0.4179(2) 0.0753(13) Uani 1 1 d . . .
H2A H 0.0595 0.0496 0.3891 0.113 Uiso 1 1 calc R . .
H2B H 0.0121 -0.0097 0.4193 0.113 Uiso 1 1 calc R . .
H2C H 0.0676 0.0791 0.4554 0.113 Uiso 1 1 calc R . .
C3 C -0.03413(19) 0.2267(4) 0.44545(18) 0.0667(11) Uani 1 1 d . . .
H3A H -0.0061 0.2389 0.4835 0.100 Uiso 1 1 calc R . .
H3B H -0.0606 0.1493 0.4461 0.100 Uiso 1 1 calc R . .
H3C H -0.0581 0.3098 0.4345 0.100 Uiso 1 1 calc R . .
C4 C -0.0427(2) 0.1874(5) 0.34182(18) 0.0807(14) Uani 1 1 d . . .
H4A H -0.0670 0.2705 0.3331 0.121 Uiso 1 1 calc R . .
H4B H -0.0688 0.1081 0.3401 0.121 Uiso 1 1 calc R . .
H4C H -0.0200 0.1765 0.3139 0.121 Uiso 1 1 calc R . .
C5 C 0.09492(18) 0.6512(4) 0.36627(16) 0.0522(9) Uani 1 1 d . . .
C6 C 0.1302(2) 0.7363(4) 0.41679(19) 0.0767(13) Uani 1 1 d . . .
H6A H 0.1097 0.7354 0.4468 0.115 Uiso 1 1 calc R . .
H6B H 0.1333 0.8305 0.4043 0.115 Uiso 1 1 calc R . .
H6C H 0.1704 0.6977 0.4318 0.115 Uiso 1 1 calc R . .
C7 C 0.1284(2) 0.6422(4) 0.32023(18) 0.0719(12) Uani 1 1 d . . .
H7A H 0.1696 0.6128 0.3378 0.108 Uiso 1 1 calc R . .
H7B H 0.1285 0.7321 0.3026 0.108 Uiso 1 1 calc R . .
H7C H 0.1083 0.5760 0.2910 0.108 Uiso 1 1 calc R . .
C8 C 0.0323(2) 0.7118(5) 0.3396(2) 0.0819(14) Uani 1 1 d . . .
H8A H 0.0108 0.6553 0.3072 0.123 Uiso 1 1 calc R . .
H8B H 0.0362 0.8049 0.3264 0.123 Uiso 1 1 calc R . .
H8C H 0.0101 0.7137 0.3683 0.123 Uiso 1 1 calc R . .
C9 C 0.19888(16) 0.3492(3) 0.41304(15) 0.0457(8) Uani 1 1 d . . .
C10 C 0.23803(17) 0.4114(4) 0.38477(16) 0.0546(10) Uani 1 1 d . . .
H10 H 0.2308 0.3996 0.3448 0.066 Uiso 1 1 calc R . .
C11 C 0.28568(17) 0.4874(4) 0.41426(18) 0.0553(10) Uani 1 1 d . . .
H11 H 0.3110 0.5286 0.3946 0.066 Uiso 1 1 calc R . .
C12 C 0.29766(16) 0.5053(3) 0.47432(17) 0.0496(9) Uani 1 1 d . . .
C13 C 0.34600(17) 0.5888(4) 0.50618(19) 0.0581(10) Uani 1 1 d . . .
H13 H 0.3700 0.6361 0.4867 0.070 Uiso 1 1 calc R . .
C14 C 0.35819(18) 0.6016(4) 0.5642(2) 0.0652(11) Uani 1 1 d . . .
H14 H 0.3900 0.6586 0.5846 0.078 Uiso 1 1 calc R . .
C15 C 0.32318(18) 0.5293(4) 0.59402(18) 0.0608(10) Uani 1 1 d . . .
H15 H 0.3322 0.5367 0.6344 0.073 Uiso 1 1 calc R . .
C16 C 0.27637(17) 0.4491(4) 0.56447(16) 0.0519(9) Uani 1 1 d . . .
H16 H 0.2533 0.4022 0.5849 0.062 Uiso 1 1 calc R . .
C17 C 0.26142(15) 0.4341(3) 0.50415(15) 0.0438(8) Uani 1 1 d . . .
C18 C 0.21096(16) 0.3551(3) 0.47197(15) 0.0428(8) Uani 1 1 d . . .
C19 C 0.17653(16) 0.2727(3) 0.50432(14) 0.0433(8) Uani 1 1 d . . .
C20 C 0.19944(16) 0.1393(3) 0.52511(14) 0.0435(8) Uani 1 1 d . . .
C21 C 0.24894(18) 0.0785(4) 0.51097(16) 0.0577(10) Uani 1 1 d . . .
H21 H 0.2686 0.1277 0.4880 0.069 Uiso 1 1 calc R . .
C22 C 0.2689(2) -0.0505(4) 0.53006(17) 0.0659(11) Uani 1 1 d . . .
H22 H 0.3018 -0.0893 0.5198 0.079 Uiso 1 1 calc R . .
C23 C 0.2408(2) -0.1250(4) 0.56472(18) 0.0652(11) Uani 1 1 d . . .
H23 H 0.2544 -0.2141 0.5773 0.078 Uiso 1 1 calc R . .
C24 C 0.19428(19) -0.0697(4) 0.58022(17) 0.0596(10) Uani 1 1 d . . .
H24 H 0.1762 -0.1205 0.6041 0.071 Uiso 1 1 calc R . .
C25 C 0.17180(16) 0.0640(3) 0.56126(14) 0.0468(8) Uani 1 1 d . . .
C26 C 0.12424(16) 0.1257(4) 0.57818(15) 0.0506(9) Uani 1 1 d . . .
H26 H 0.1076 0.0796 0.6044 0.061 Uiso 1 1 calc R . .
C27 C 0.10211(16) 0.2502(4) 0.55728(15) 0.0475(9) Uani 1 1 d . . .
H27 H 0.0697 0.2888 0.5683 0.057 Uiso 1 1 calc R . .
C28 C 0.12728(16) 0.3225(3) 0.51915(14) 0.0428(8) Uani 1 1 d . . .
P3 P 0.41907(5) 0.64711(10) 0.89976(4) 0.0533(3) Uani 1 1 d . . .
P4 P 0.44970(5) 0.54649(10) 0.81486(5) 0.0534(3) Uani 1 1 d . . .
O4 O 0.35282(11) 0.7248(2) 0.87739(10) 0.0529(6) Uani 1 1 d . . .
O5 O 0.39776(11) 0.5812(2) 0.75383(10) 0.0545(6) Uani 1 1 d . . .
O6 O 0.4378(7) 0.6589(17) 0.9574(6) 0.068(4) Uani 0.17 1 d P . .
N3 N 0.40961(13) 0.4985(3) 0.86163(13) 0.0491(7) Uani 1 1 d . . .
N4 N 0.45712(14) 0.6970(3) 0.85223(13) 0.0527(8) Uani 1 1 d . . .
C29 C 0.40692(19) 0.3548(4) 0.88220(18) 0.0615(10) Uani 1 1 d . . .
C30 C 0.3757(3) 0.2678(5) 0.8304(2) 0.1023(18) Uani 1 1 d . . .
H30A H 0.3354 0.3036 0.8131 0.153 Uiso 1 1 calc R . .
H30B H 0.3730 0.1732 0.8426 0.153 Uiso 1 1 calc R . .
H30C H 0.3986 0.2708 0.8024 0.153 Uiso 1 1 calc R . .
C31 C 0.3712(2) 0.3525(4) 0.9264(2) 0.0812(14) Uani 1 1 d . . .
H31A H 0.3898 0.4146 0.9579 0.122 Uiso 1 1 calc R . .
H31B H 0.3710 0.2595 0.9413 0.122 Uiso 1 1 calc R . .
H31C H 0.3301 0.3818 0.9083 0.122 Uiso 1 1 calc R . .
C32 C 0.4707(2) 0.3033(5) 0.9109(2) 0.0949(16) Uani 1 1 d . . .
H32A H 0.4933 0.2997 0.8826 0.142 Uiso 1 1 calc R . .
H32B H 0.4689 0.2118 0.9266 0.142 Uiso 1 1 calc R . .
H32C H 0.4906 0.3658 0.9418 0.142 Uiso 1 1 calc R . .
C33 C 0.50788(19) 0.7972(4) 0.8650(2) 0.0646(11) Uani 1 1 d . . .
C34 C 0.4822(3) 0.9339(5) 0.8745(4) 0.171(4) Uani 1 1 d . . .
H34A H 0.4491 0.9574 0.8411 0.256 Uiso 1 1 calc R . .
H34B H 0.5134 1.0040 0.8803 0.256 Uiso 1 1 calc R . .
H34C H 0.4676 0.9289 0.9084 0.256 Uiso 1 1 calc R . .
C35 C 0.5335(2) 0.8056(6) 0.8137(2) 0.1036(18) Uani 1 1 d . . .
H35A H 0.5418 0.7133 0.8024 0.155 Uiso 1 1 calc R . .
H35B H 0.5705 0.8589 0.8241 0.155 Uiso 1 1 calc R . .
H35C H 0.5044 0.8500 0.7817 0.155 Uiso 1 1 calc R . .
C36 C 0.5578(2) 0.7487(6) 0.9162(2) 0.0975(17) Uani 1 1 d . . .
H36A H 0.5421 0.7384 0.9493 0.146 Uiso 1 1 calc R . .
H36B H 0.5902 0.8160 0.9250 0.146 Uiso 1 1 calc R . .
H36C H 0.5730 0.6607 0.9073 0.146 Uiso 1 1 calc R . .
C37 C 0.30130(17) 0.6621(3) 0.84069(15) 0.0462(8) Uani 1 1 d . . .
C38 C 0.26416(18) 0.5919(4) 0.86857(17) 0.0562(10) Uani 1 1 d . . .
H38 H 0.2736 0.5935 0.9090 0.067 Uiso 1 1 calc R . .
C39 C 0.21512(18) 0.5224(4) 0.83771(17) 0.0564(10) Uani 1 1 d . . .
H39 H 0.1911 0.4742 0.8568 0.068 Uiso 1 1 calc R . .
C40 C 0.19958(16) 0.5216(4) 0.77686(17) 0.0509(9) Uani 1 1 d . . .
C41 C 0.14815(19) 0.4509(4) 0.7429(2) 0.0703(12) Uani 1 1 d . . .
H41 H 0.1243 0.3997 0.7612 0.084 Uiso 1 1 calc R . .
C42 C 0.1327(2) 0.4554(5) 0.6851(2) 0.0785(13) Uani 1 1 d . . .
H42 H 0.0980 0.4087 0.6635 0.094 Uiso 1 1 calc R . .
C43 C 0.16803(19) 0.5296(4) 0.65672(19) 0.0668(11) Uani 1 1 d . . .
H43 H 0.1572 0.5314 0.6162 0.080 Uiso 1 1 calc R . .
C44 C 0.21839(18) 0.5996(4) 0.68787(16) 0.0556(10) Uani 1 1 d . . .
H44 H 0.2418 0.6486 0.6684 0.067 Uiso 1 1 calc R . .
C45 C 0.23543(16) 0.5990(3) 0.74852(15) 0.0451(8) Uani 1 1 d . . .
C46 C 0.28800(15) 0.6697(3) 0.78246(14) 0.0415(8) Uani 1 1 d . . .
C47 C 0.32302(16) 0.7575(3) 0.75205(14) 0.0434(8) Uani 1 1 d . . .
C48 C 0.30021(16) 0.8936(3) 0.73380(14) 0.0457(8) Uani 1 1 d . . .
C49 C 0.24857(18) 0.9493(4) 0.74502(16) 0.0557(10) Uani 1 1 d . . .
H49 H 0.2272 0.8959 0.7652 0.067 Uiso 1 1 calc R . .
C50 C 0.2284(2) 1.0791(4) 0.72736(17) 0.0652(11) Uani 1 1 d . . .
H50 H 0.1940 1.1140 0.7361 0.078 Uiso 1 1 calc R . .
C51 C 0.2584(2) 1.1599(4) 0.69659(18) 0.0682(12) Uani 1 1 d . . .
H51 H 0.2442 1.2490 0.6846 0.082 Uiso 1 1 calc R . .
C52 C 0.3074(2) 1.1107(4) 0.68391(18) 0.0680(12) Uani 1 1 d . . .
H52 H 0.3275 1.1664 0.6633 0.082 Uiso 1 1 calc R . .
C53 C 0.32981(17) 0.9762(4) 0.70103(16) 0.0530(9) Uani 1 1 d . . .
C54 C 0.38019(18) 0.9208(5) 0.68686(18) 0.0654(11) Uani 1 1 d . . .
H54 H 0.3999 0.9740 0.6651 0.078 Uiso 1 1 calc R . .
C55 C 0.40090(17) 0.7916(4) 0.70401(16) 0.0578(10) Uani 1 1 d . . .
H55 H 0.4340 0.7558 0.6932 0.069 Uiso 1 1 calc R . .
C56 C 0.37303(16) 0.7118(4) 0.73781(15) 0.0473(8) Uani 1 1 d . . .
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 O3 1.327(13) . ?
P1 O1 1.640(3) . ?
P1 N1 1.675(3) . ?
P1 N2 1.676(3) . ?
P2 O2 1.641(3) . ?
P2 N1 1.678(3) . ?
P2 N2 1.698(3) . ?
O1 C9 1.386(4) . ?
O2 C28 1.380(4) . ?
N1 C1 1.478(4) . ?
N2 C5 1.475(4) . ?
C1 C3 1.501(5) . ?
C1 C4 1.506(5) . ?
C1 C2 1.510(5) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.492(5) . ?
C5 C8 1.508(5) . ?
C5 C7 1.509(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C18 1.358(4) . ?
C9 C10 1.397(5) . ?
C10 C11 1.334(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.403(5) . ?
C12 C17 1.411(4) . ?
C13 C14 1.341(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.396(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.345(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.392(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.412(5) . ?
C18 C19 1.477(4) . ?
C19 C28 1.358(4) . ?
C19 C20 1.418(4) . ?
C20 C21 1.396(5) . ?
C20 C25 1.405(4) . ?
C21 C22 1.353(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.329(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.393(5) . ?
C26 C27 1.338(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9300 . ?
P3 O6 1.328(14) . ?
P3 O4 1.636(3) . ?
P3 N3 1.672(3) . ?
P3 N4 1.683(3) . ?
P4 O5 1.635(3) . ?
P4 N4 1.681(3) . ?
P4 N3 1.696(3) . ?
O4 C37 1.391(4) . ?
O5 C56 1.383(4) . ?
N3 C29 1.470(4) . ?
N4 C33 1.470(5) . ?
C29 C30 1.496(6) . ?
C29 C31 1.506(5) . ?
C29 C32 1.509(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.479(6) . ?
C33 C36 1.493(6) . ?
C33 C35 1.501(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C46 1.340(4) . ?
C37 C38 1.391(5) . ?
C38 C39 1.333(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.397(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.401(5) . ?
C40 C45 1.411(5) . ?
C41 C42 1.326(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.388(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.391(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.418(5) . ?
C46 C47 1.485(4) . ?
C47 C56 1.353(5) . ?
C47 C48 1.427(5) . ?
C48 C49 1.388(5) . ?
C48 C53 1.413(5) . ?
C49 C50 1.353(5) . ?
C49 H49 0.9300 . ?
C50 C51 1.376(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.328(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.405(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(5) . ?
C54 C55 1.348(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(5) . ?
C55 H55 0.9300 . ?
