#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:31:07 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180105 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100317.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_7100317
loop_
_publ_author_name
'Alexander Steiner'
'Mark A. Benson'
_publ_section_title
;
Connecting cyclophosphazenes via ring N-centres with
covalent linkers
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510898e
_journal_year                    2005
_chemical_formula_sum            'C54 H134 Br2 N18 O2 P6'
_chemical_formula_weight         1413.43
_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                 108.3600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8506(8)
_cell_length_b                   16.7507(10)
_cell_length_c                   19.3666(12)
_cell_measurement_temperature    150(2)
_cell_volume                     3956.6(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.186
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100317
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
Br1 Br 0.48282(6) 0.77252(4) 0.55646(3) 0.0456(3) Uani 1 1 d . . .
P1 P 0.49510(14) 0.83394(9) 0.33585(8) 0.0351(4) Uani 1 1 d U . .
P2 P 0.51811(15) 1.01083(9) 0.31783(8) 0.0375(5) Uani 1 1 d U F .
P3 P 0.48418(14) 0.90105(10) 0.20191(8) 0.0356(5) Uani 1 1 d U . .
N1 N 0.5382(4) 0.9261(3) 0.3675(2) 0.0341(12) Uani 1 1 d U . .
N2 N 0.4993(4) 0.9887(3) 0.2357(2) 0.0376(13) Uani 1 1 d U . .
N3 N 0.4460(4) 0.8387(3) 0.2501(2) 0.0397(13) Uani 1 1 d U . .
C1 C 0.5760(5) 0.9348(4) 0.4491(3) 0.0402(16) Uani 1 1 d U . .
H1A H 0.5980 0.8816 0.4712 0.048 Uiso 1 1 calc R . .
H1B H 0.6417 0.9695 0.4637 0.048 Uiso 1 1 calc R . .
C2 C 0.4928(5) 0.9685(3) 0.4784(3) 0.0354(15) Uani 1 1 d U . .
H2 H 0.4232 0.9431 0.4653 0.043 Uiso 1 1 calc R . .
N4 N 0.5985(4) 0.7759(3) 0.3737(3) 0.0412(13) Uani 1 1 d DU B .
H4 H 0.5874 0.7344 0.3983 0.049 Uiso 1 1 calc R . .
C41 C 0.7072(5) 0.7882(4) 0.3695(3) 0.0536(19) Uani 1 1 d DU . .
H41A H 0.7255 0.8458 0.3752 0.064 Uiso 1 1 calc R A 1
H41B H 0.7097 0.7712 0.3211 0.064 Uiso 1 1 calc R A 1
C42 C 0.7908(8) 0.7417(8) 0.4279(5) 0.063(3) Uiso 0.741(15) 1 d PDU B 1
H42 H 0.7685 0.6842 0.4240 0.076 Uiso 0.741(15) 1 calc PR B 1
C43 C 0.9001(10) 0.7484(10) 0.4163(8) 0.105(5) Uiso 0.741(15) 1 d PDU B 1
H43A H 0.8951 0.7273 0.3681 0.158 Uiso 0.741(15) 1 calc PR B 1
H43B H 0.9545 0.7177 0.4538 0.158 Uiso 0.741(15) 1 calc PR B 1
H43C H 0.9223 0.8046 0.4193 0.158 Uiso 0.741(15) 1 calc PR B 1
C44 C 0.7972(9) 0.7717(7) 0.5031(5) 0.075(4) Uiso 0.741(15) 1 d PDU B 1
H44A H 0.7258 0.7649 0.5106 0.113 Uiso 0.741(15) 1 calc PR B 1
H44B H 0.8170 0.8284 0.5072 0.113 Uiso 0.741(15) 1 calc PR B 1
H44C H 0.8529 0.7413 0.5400 0.113 Uiso 0.741(15) 1 calc PR B 1
C42' C 0.8016(12) 0.7797(16) 0.4384(10) 0.047(8) Uiso 0.259(15) 1 d PDU B 2
H42' H 0.7924 0.8232 0.4715 0.056 Uiso 0.259(15) 1 calc PR B 2
C43' C 0.9111(15) 0.7933(19) 0.4288(15) 0.056(9) Uiso 0.259(15) 1 d PDU B 2
H43D H 0.9069 0.8392 0.3967 0.083 Uiso 0.259(15) 1 calc PR B 2
H43E H 0.9325 0.7457 0.4070 0.083 Uiso 0.259(15) 1 calc PR B 2
H43F H 0.9656 0.8038 0.4762 0.083 Uiso 0.259(15) 1 calc PR B 2
C44' C 0.798(3) 0.7035(19) 0.4770(19) 0.113(15) Uiso 0.259(15) 1 d PDU B 2
H44D H 0.7260 0.6975 0.4836 0.170 Uiso 0.259(15) 1 calc PR B 2
H44E H 0.8550 0.7041 0.5246 0.170 Uiso 0.259(15) 1 calc PR B 2
H44F H 0.8112 0.6588 0.4482 0.170 Uiso 0.259(15) 1 calc PR B 2
N5 N 0.4033(4) 0.7990(3) 0.3691(3) 0.0439(14) Uani 1 1 d DU D .
H5 H 0.4265 0.7691 0.4084 0.053 Uiso 1 1 calc R . .
C51 C 0.2863(6) 0.8127(4) 0.3395(4) 0.062(2) Uani 1 1 d DU . .
H51A H 0.2683 0.8317 0.2887 0.075 Uiso 1 1 calc R C 1
H51B H 0.2646 0.8548 0.3682 0.075 Uiso 1 1 calc R C 1
C52 C 0.2240(8) 0.7384(6) 0.3413(7) 0.072(4) Uiso 0.714(13) 1 d PDU D 1
H52 H 0.2470 0.7178 0.3924 0.087 Uiso 0.714(13) 1 calc PR D 1
C53 C 0.2426(10) 0.6744(7) 0.2925(6) 0.083(4) Uiso 0.714(13) 1 d PDU D 1
H53A H 0.1999 0.6270 0.2960 0.125 Uiso 0.714(13) 1 calc PR D 1
H53B H 0.3207 0.6607 0.3075 0.125 Uiso 0.714(13) 1 calc PR D 1
H53C H 0.2194 0.6936 0.2422 0.125 Uiso 0.714(13) 1 calc PR D 1
C54 C 0.1042(10) 0.7596(9) 0.3194(9) 0.111(6) Uiso 0.714(13) 1 d PDU D 1
H54A H 0.0929 0.8017 0.3514 0.167 Uiso 0.714(13) 1 calc PR D 1
H54B H 0.0617 0.7123 0.3235 0.167 Uiso 0.714(13) 1 calc PR D 1
H54C H 0.0800 0.7786 0.2690 0.167 Uiso 0.714(13) 1 calc PR D 1
C52' C 0.2180(18) 0.7432(13) 0.3005(15) 0.096(11) Uiso 0.286(13) 1 d PDU D 2
H52' H 0.2547 0.7202 0.2666 0.115 Uiso 0.286(13) 1 calc PR D 2
C53' C 0.1014(19) 0.7621(19) 0.2570(18) 0.104(13) Uiso 0.286(13) 1 d PDU D 2
H53D H 0.1000 0.8083 0.2257 0.156 Uiso 0.286(13) 1 calc PR D 2
H53E H 0.0595 0.7743 0.2902 0.156 Uiso 0.286(13) 1 calc PR D 2
H53F H 0.0686 0.7160 0.2269 0.156 Uiso 0.286(13) 1 calc PR D 2
C54' C 0.219(3) 0.6807(19) 0.357(2) 0.158(19) Uiso 0.286(13) 1 d PDU D 2
H54D H 0.2951 0.6652 0.3825 0.236 Uiso 0.286(13) 1 calc PR D 2
H54E H 0.1778 0.6338 0.3328 0.236 Uiso 0.286(13) 1 calc PR D 2
H54F H 0.1855 0.7024 0.3917 0.236 Uiso 0.286(13) 1 calc PR D 2
N6 N 0.6229(5) 1.0653(3) 0.3558(3) 0.0525(16) Uani 1 1 d DU F .
H6 H 0.6130 1.1099 0.3770 0.063 Uiso 1 1 calc R . .
C61 C 0.7323(6) 1.0451(6) 0.3572(4) 0.088(3) Uani 1 1 d DU . .
H61A H 0.7397 1.0656 0.3110 0.105 Uiso 1 1 calc R E 1
H61B H 0.7340 0.9862 0.3540 0.105 Uiso 1 1 calc R E 1
C62 C 0.8324(11) 1.068(2) 0.4134(8) 0.095(8) Uiso 0.50(4) 1 d PDU F 1
H62 H 0.8334 1.1236 0.3958 0.114 Uiso 0.50(4) 1 calc PR F 1
C63 C 0.9403(13) 1.046(2) 0.4069(12) 0.106(8) Uiso 0.50(4) 1 d PDU F 1
H63A H 0.9986 1.0663 0.4490 0.159 Uiso 0.50(4) 1 calc PR F 1
H63B H 0.9479 1.0687 0.3623 0.159 Uiso 0.50(4) 1 calc PR F 1
H63C H 0.9461 0.9874 0.4052 0.159 Uiso 0.50(4) 1 calc PR F 1
C64 C 0.8224(7) 1.0904(5) 0.4852(4) 0.085(3) Uiso 1 1 d DU . .
H64A H 0.8946 1.1055 0.5182 0.127 Uiso 1 1 calc R F 1
H64B H 0.7939 1.0451 0.5057 0.127 Uiso 1 1 calc R F 1
H64C H 0.7720 1.1357 0.4790 0.127 Uiso 1 1 calc R F 1
C62' C 0.8132(11) 1.1033(12) 0.4064(6) 0.059(6) Uiso 0.50(4) 1 d PDU F 2
H62' H 0.7902 1.1594 0.3918 0.071 Uiso 0.50(4) 1 calc PR F 2
C63' C 0.9240(12) 1.0871(16) 0.3976(9) 0.071(7) Uiso 0.50(4) 1 d PDU F 2
H63D H 0.9200 1.0959 0.3468 0.106 Uiso 0.50(4) 1 calc PR F 2
H63E H 0.9454 1.0318 0.4113 0.106 Uiso 0.50(4) 1 calc PR F 2
H63F H 0.9784 1.1234 0.4291 0.106 Uiso 0.50(4) 1 calc PR F 2
N7 N 0.4181(5) 1.0623(3) 0.3276(3) 0.0570(16) Uani 1 1 d DU . .
H7 H 0.4309 1.1105 0.3463 0.068 Uiso 1 1 calc R G 1
C71 C 0.3053(8) 1.0305(7) 0.3059(7) 0.053(4) Uiso 0.567(10) 1 d PDU H 1
H71A H 0.2892 1.0136 0.3504 0.064 Uiso 0.567(10) 1 calc PR H 1
H71B H 0.3026 0.9822 0.2759 0.064 Uiso 0.567(10) 1 calc PR H 1
C72 C 0.2166(10) 1.0858(8) 0.2644(8) 0.076(5) Uiso 0.567(10) 1 d PDU H 1
H72 H 0.2322 1.1022 0.2190 0.091 Uiso 0.567(10) 1 calc PR H 1
C73 C 0.2105(12) 1.1587(9) 0.3061(8) 0.094(6) Uiso 0.567(10) 1 d PDU H 1
H73A H 0.1529 1.1939 0.2762 0.141 Uiso 0.567(10) 1 calc PR H 1
H73B H 0.2811 1.1866 0.3195 0.141 Uiso 0.567(10) 1 calc PR H 1
H73C H 0.1935 1.1439 0.3503 0.141 Uiso 0.567(10) 1 calc PR H 1
C74 C 0.1082(11) 1.0407(10) 0.2426(9) 0.091(6) Uiso 0.567(10) 1 d PDU H 1
H74A H 0.1143 0.9928 0.2150 0.137 Uiso 0.567(10) 1 calc PR H 1
H74B H 0.0499 1.0751 0.2124 0.137 Uiso 0.567(10) 1 calc PR H 1
H74C H 0.0906 1.0250 0.2864 0.137 Uiso 0.567(10) 1 calc PR H 1
C71' C 0.3291(10) 1.0949(9) 0.2730(7) 0.055(5) Uiso 0.433(10) 1 d PDU H 2
H71C H 0.3375 1.0859 0.2245 0.067 Uiso 0.433(10) 1 calc PR H 2
H71D H 0.3239 1.1530 0.2805 0.067 Uiso 0.433(10) 1 calc PR H 2
C72' C 0.2278(12) 1.0526(14) 0.2787(9) 0.086(7) Uiso 0.433(10) 1 d PDU H 2
H72' H 0.2374 0.9936 0.2753 0.103 Uiso 0.433(10) 1 calc PR H 2
C73' C 0.2131(18) 1.0723(16) 0.3509(10) 0.120(9) Uiso 0.433(10) 1 d PDU H 2
H73D H 0.1472 1.0456 0.3547 0.180 Uiso 0.433(10) 1 calc PR H 2
H73E H 0.2051 1.1302 0.3547 0.180 Uiso 0.433(10) 1 calc PR H 2
H73F H 0.2773 1.0540 0.3903 0.180 Uiso 0.433(10) 1 calc PR H 2
C74' C 0.1290(14) 1.0791(14) 0.2176(10) 0.088(7) Uiso 0.433(10) 1 d PDU H 2
H74D H 0.1383 1.0643 0.1709 0.132 Uiso 0.433(10) 1 calc PR H 2
H74E H 0.1210 1.1371 0.2196 0.132 Uiso 0.433(10) 1 calc PR H 2
H74F H 0.0633 1.0530 0.2223 0.132 Uiso 0.433(10) 1 calc PR H 2
N8 N 0.5978(4) 0.8703(3) 0.1901(3) 0.0420(13) Uani 1 1 d DU . .
H8 H 0.6248 0.8236 0.2076 0.050 Uiso 1 1 calc R . .
C81 C 0.6547(6) 0.9178(4) 0.1517(4) 0.057(2) Uani 1 1 d DU . .
H81A H 0.6588 0.9734 0.1698 0.068 Uiso 1 1 calc R . .
H81B H 0.6110 0.9185 0.0995 0.068 Uiso 1 1 calc R . .
C82 C 0.7687(7) 0.8902(5) 0.1586(5) 0.083(3) Uani 1 1 d DU . .
H82 H 0.7663 0.8320 0.1464 0.100 Uiso 1 1 calc R . .
C83 C 0.8421(8) 0.9018(7) 0.2322(6) 0.124(4) Uani 1 1 d DU . .
H83A H 0.9154 0.8823 0.2356 0.185 Uiso 1 1 calc R . .
H83B H 0.8144 0.8721 0.2664 0.185 Uiso 1 1 calc R . .
H83C H 0.8459 0.9587 0.2444 0.185 Uiso 1 1 calc R . .
C84 C 0.8132(9) 0.9365(7) 0.1056(7) 0.148(5) Uani 1 1 d DU . .
H84A H 0.7637 0.9295 0.0559 0.222 Uiso 1 1 calc R . .
H84B H 0.8862 0.9163 0.1089 0.222 Uiso 1 1 calc R . .
H84C H 0.8183 0.9933 0.1183 0.222 Uiso 1 1 calc R . .
N9 N 0.3950(4) 0.9077(3) 0.1206(3) 0.0451(14) Uani 1 1 d DU J .
H9 H 0.4151 0.8938 0.0828 0.054 Uiso 1 1 calc R . .
C91 C 0.2844(6) 0.9355(5) 0.1084(4) 0.078(3) Uani 1 1 d DU . .
H91A H 0.2883 0.9939 0.1165 0.094 Uiso 1 1 calc R I 1
H91B H 0.2584 0.9118 0.1468 0.094 Uiso 1 1 calc R I 1
C92 C 0.1992(13) 0.9210(12) 0.0385(10) 0.140(9) Uiso 0.469(15) 1 d PDU J 1
H92 H 0.2174 0.9489 -0.0019 0.168 Uiso 0.469(15) 1 calc PR J 1
C93 C 0.0906(14) 0.9495(13) 0.0437(12) 0.115(9) Uiso 0.469(15) 1 d PDU J 1
H93A H 0.0333 0.9405 -0.0030 0.172 Uiso 0.469(15) 1 calc PR J 1
H93B H 0.0952 1.0066 0.0552 0.172 Uiso 0.469(15) 1 calc PR J 1
H93C H 0.0727 0.9198 0.0820 0.172 Uiso 0.469(15) 1 calc PR J 1
C94 C 0.1882(12) 0.8324(10) 0.0247(8) 0.211(7) Uiso 1 1 d DU . .
H94A H 0.1311 0.8224 -0.0217 0.316 Uiso 1 1 calc R J 1
H94B H 0.1682 0.8064 0.0641 0.316 Uiso 1 1 calc R J 1
H94C H 0.2582 0.8109 0.0229 0.316 Uiso 1 1 calc R J 1
C92' C 0.2025(12) 0.8684(10) 0.0973(9) 0.099(7) Uiso 0.531(15) 1 d PDU J 2
H92' H 0.2396 0.8264 0.1334 0.119 Uiso 0.531(15) 1 calc PR J 2
C93' C 0.1009(18) 0.8869(19) 0.1126(16) 0.222(16) Uiso 0.531(15) 1 d PDU J 2
H93D H 0.1182 0.9071 0.1624 0.333 Uiso 0.531(15) 1 calc PR J 2
H93E H 0.0563 0.8385 0.1072 0.333 Uiso 0.531(15) 1 calc PR J 2
H93F H 0.0601 0.9276 0.0783 0.333 Uiso 0.531(15) 1 calc PR J 2
O1 O 0.5501(5) 0.6101(3) 0.3746(2) 0.0695(16) Uani 1 1 d U . .
H1 H 0.5323 0.5729 0.3440 0.104 Uiso 1 1 calc R . .
C11 C 0.5172(7) 0.5905(4) 0.4360(4) 0.067(2) Uani 1 1 d U . .
H11A H 0.5569 0.5429 0.4598 0.101 Uiso 1 1 calc R . .
H11B H 0.4382 0.5798 0.4203 0.101 Uiso 1 1 calc R . .
H11C H 0.5338 0.6352 0.4704 0.101 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 N3 1.581(5) . ?
P1 N5 1.620(5) . ?
P1 N4 1.623(5) . ?
P1 N1 1.689(5) . ?
P2 N2 1.577(5) . ?
P2 N6 1.601(5) . ?
P2 N7 1.607(6) . ?
P2 N1 1.688(5) . ?
P3 N3 1.579(5) . ?
P3 N2 1.594(5) . ?
P3 N8 1.631(5) . ?
P3 N9 1.634(5) . ?
N1 C1 1.507(7) . ?
C1 C2 1.473(8) . ?
C2 C2 1.322(11) 3_676 ?
N4 C41 1.440(7) . ?
C41 C42' 1.501(14) . ?
C41 C42 1.509(10) . ?
C42 C43 1.495(11) . ?
C42 C44 1.518(11) . ?
C42' C44' 1.487(15) . ?
C42' C43' 1.494(14) . ?
N5 C51 1.449(8) . ?
C51 C52 1.486(10) . ?
C51 C52' 1.510(15) . ?
C52 C53 1.498(11) . ?
C52 C54 1.505(12) . ?
C52' C53' 1.503(15) . ?
C52' C54' 1.508(15) . ?
N6 C61 1.439(8) . ?
C61 C62 1.449(12) . ?
C61 C62' 1.522(12) . ?
C62 C63 1.477(13) . ?
C62 C64 1.487(12) . ?
C64 C62' 1.509(12) . ?
C62' C63' 1.510(13) . ?
N7 C71' 1.400(11) . ?
N7 C71 1.475(10) . ?
C71 C72 1.492(13) . ?
C72 C73 1.481(12) . ?
C72 C74 1.523(12) . ?
C71' C72' 1.516(14) . ?
C72' C74' 1.505(14) . ?
C72' C73' 1.506(14) . ?
N8 C81 1.436(7) . ?
C81 C82 1.501(9) . ?
C82 C83 1.454(10) . ?
C82 C84 1.534(9) . ?
N9 C91 1.442(8) . ?
C91 C92 1.468(14) . ?
C91 C92' 1.509(12) . ?
C92 C94 1.506(14) . ?
C92 C93 1.507(14) . ?
C94 C92' 1.486(13) . ?
C92' C93' 1.460(14) . ?
O1 C11 1.422(7) . ?
