#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100314.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_7100314
loop_
_publ_author_name
D.S.Wright
'Fay Dodds'
'Felipe Garcia'
'Richard A. Kowenicki'
'Mary McPartlin'
'Lucia Riera'
'Alexander Steiner'
_publ_section_title
;
The Folded Phosph(III)azane Macrocycle
[{P(mu-NtBu)}2{1,4-(NH)2C6H4}]4
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b510636b
_journal_year                    2005
_chemical_formula_moiety         'C56 H96 N16 P8, 1.5(C5 H12)'
_chemical_formula_sum            'C63.5 H114 N16 P8'
_chemical_formula_weight         1349.47
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.887(7)
_cell_length_b                   22.223(4)
_cell_length_c                   25.007(5)
_cell_measurement_temperature    180(2)
_cell_volume                     15734(5)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.139
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C63.50 H114 N16 P8'
_cod_database_code               7100314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.37358(3) 0.37090(4) 0.86503(5) 0.0435(2) Uani 1 1 d . A .
N1 N 0.38379(9) 0.34995(11) 0.80969(14) 0.0393(6) Uani 1 1 d . A .
C1 C 0.39935(13) 0.38980(16) 0.7807(2) 0.0511(9) Uani 1 1 d . . .
C11 C 0.4494(2) 0.4118(3) 0.8395(3) 0.0831(17) Uiso 0.800(4) 1 d P A 1
H11A H 0.4706 0.3771 0.8632 0.125 Uiso 0.800(4) 1 calc PR A 1
H11B H 0.4496 0.4352 0.8729 0.125 Uiso 0.800(4) 1 calc PR A 1
H11C H 0.4603 0.4372 0.8202 0.125 Uiso 0.800(4) 1 calc PR A 1
C12 C 0.4015(2) 0.3537(3) 0.7309(3) 0.0754(16) Uiso 0.800(4) 1 d P A 1
H12A H 0.4135 0.3793 0.7134 0.113 Uiso 0.800(4) 1 calc PR A 1
H12B H 0.3698 0.3394 0.6917 0.113 Uiso 0.800(4) 1 calc PR A 1
H12C H 0.4226 0.3192 0.7556 0.113 Uiso 0.800(4) 1 calc PR A 1
C13 C 0.3652(2) 0.4410(3) 0.7431(4) 0.0862(18) Uiso 0.800(4) 1 d P A 1
H13A H 0.3647 0.4641 0.7760 0.129 Uiso 0.800(4) 1 calc PR A 1
H13B H 0.3335 0.4251 0.7059 0.129 Uiso 0.800(4) 1 calc PR A 1
H13C H 0.3750 0.4671 0.7228 0.129 Uiso 0.800(4) 1 calc PR A 1
C11' C 0.4008(9) 0.4555(11) 0.8027(14) 0.0831(17) Uiso 0.200(4) 1 d P A 2
H11D H 0.4279 0.4606 0.8522 0.125 Uiso 0.200(4) 1 calc PR A 2
H11E H 0.3716 0.4645 0.7945 0.125 Uiso 0.200(4) 1 calc PR A 2
H11F H 0.4039 0.4831 0.7751 0.125 Uiso 0.200(4) 1 calc PR A 2
C12' C 0.4390(8) 0.3702(11) 0.7883(13) 0.0754(16) Uiso 0.200(4) 1 d P A 2
H12D H 0.4666 0.3677 0.8380 0.113 Uiso 0.200(4) 1 calc PR A 2
H12E H 0.4454 0.3989 0.7655 0.113 Uiso 0.200(4) 1 calc PR A 2
H12F H 0.4325 0.3304 0.7669 0.113 Uiso 0.200(4) 1 calc PR A 2
C13' C 0.3546(9) 0.3979(12) 0.7015(13) 0.0862(18) Uiso 0.200(4) 1 d P A 2
H13D H 0.3567 0.4365 0.6846 0.129 Uiso 0.200(4) 1 calc PR A 2
H13E H 0.3260 0.3971 0.6965 0.129 Uiso 0.200(4) 1 calc PR A 2
H13F H 0.3534 0.3651 0.6742 0.129 Uiso 0.200(4) 1 calc PR A 2
P2 P 0.39662(3) 0.27540(4) 0.83248(4) 0.0369(2) Uani 1 1 d . . .
N2 N 0.37704(9) 0.29395(12) 0.87717(13) 0.0417(6) Uani 1 1 d . A .
C2 C 0.39219(12) 0.26451(19) 0.94185(18) 0.0554(10) Uani 1 1 d . . .
C21 C 0.35710(17) 0.2833(2) 0.9519(2) 0.0822(14) Uani 1 1 d . A .
H21A H 0.3597 0.3267 0.9606 0.123 Uiso 1 1 calc R . .
H21B H 0.3642 0.2617 0.9918 0.123 Uiso 1 1 calc R . .
H21C H 0.3250 0.2735 0.9099 0.123 Uiso 1 1 calc R . .
C22 C 0.44232(14) 0.2836(2) 1.00435(19) 0.0760(13) Uani 1 1 d . A .
H22A H 0.4641 0.2728 0.9960 0.114 Uiso 1 1 calc R . .
H22B H 0.4518 0.2631 1.0463 0.114 Uiso 1 1 calc R . .
H22C H 0.4432 0.3273 1.0108 0.114 Uiso 1 1 calc R . .
C23 C 0.39041(15) 0.19640(19) 0.9321(2) 0.0688(12) Uani 1 1 d . A .
H23A H 0.3587 0.1846 0.8905 0.103 Uiso 1 1 calc R . .
H23B H 0.3980 0.1762 0.9730 0.103 Uiso 1 1 calc R . .
H23C H 0.4134 0.1847 0.9265 0.103 Uiso 1 1 calc R . .
N9 N 0.35189(9) 0.23690(13) 0.76214(14) 0.0403(7) Uani 1 1 d . A .
H9N H 0.3583(12) 0.2117(16) 0.7482(17) 0.041(11) Uiso 1 1 d . . .
C14 C 0.30318(10) 0.25411(13) 0.71400(15) 0.0347(7) Uani 1 1 d . . .
C15 C 0.28291(11) 0.27456(16) 0.64816(17) 0.0476(8) Uani 1 1 d . A .
H15 H 0.3014 0.2758 0.6339 0.057 Uiso 1 1 calc R . .
C16 C 0.23650(11) 0.29324(18) 0.60243(18) 0.0515(9) Uani 1 1 d . . .
H16 H 0.2234 0.3066 0.5572 0.062 Uiso 1 1 calc R A .
C17 C 0.20844(10) 0.29277(14) 0.62188(15) 0.0368(7) Uani 1 1 d . A .
C18 C 0.27522(10) 0.25088(14) 0.73228(16) 0.0385(7) Uani 1 1 d . A .
H18 H 0.2881 0.2351 0.7766 0.046 Uiso 1 1 calc R . .
C19 C 0.22848(10) 0.27020(14) 0.68736(16) 0.0384(7) Uani 1 1 d . . .
H19 H 0.2101 0.2679 0.7016 0.046 Uiso 1 1 calc R A .
N10 N 0.16170(9) 0.31341(14) 0.57793(14) 0.0448(7) Uani 1 1 d . . .
H10N H 0.1471(13) 0.3049(16) 0.5928(18) 0.049(11) Uiso 1 1 d . . .
P3 P 0.13244(3) 0.34587(4) 0.49853(4) 0.0426(2) Uani 1 1 d . A .
N3 N 0.09016(9) 0.38864(12) 0.49062(13) 0.0412(7) Uani 1 1 d . . .
C3 C 0.09325(12) 0.45521(16) 0.49845(18) 0.0505(9) Uani 1 1 d . A .
C31 C 0.09383(17) 0.48484(19) 0.4441(2) 0.0718(12) Uani 1 1 d . . .
H31A H 0.1211 0.4703 0.4496 0.108 Uiso 1 1 calc R A .
H31B H 0.0960 0.5286 0.4504 0.108 Uiso 1 1 calc R . .
H31C H 0.0647 0.4747 0.3974 0.108 Uiso 1 1 calc R . .
C32 C 0.13875(14) 0.46922(19) 0.5720(2) 0.0690(12) Uani 1 1 d . . .
H32A H 0.1384 0.4481 0.6061 0.103 Uiso 1 1 calc R A .
H32B H 0.1409 0.5127 0.5803 0.103 Uiso 1 1 calc R . .
H32C H 0.1660 0.4559 0.5767 0.103 Uiso 1 1 calc R . .
C33 C 0.05109(14) 0.47749(18) 0.4905(2) 0.0627(11) Uani 1 1 d . . .
H33A H 0.0219 0.4660 0.4445 0.094 Uiso 1 1 calc R A .
H33B H 0.0526 0.5214 0.4951 0.094 Uiso 1 1 calc R . .
H33C H 0.0516 0.4594 0.5267 0.094 Uiso 1 1 calc R . .
P4 P 0.04124(3) 0.34899(4) 0.42346(4) 0.0421(2) Uani 1 1 d . A .
N4 N 0.08427(9) 0.30069(13) 0.44140(13) 0.0429(7) Uani 1 1 d . . .
C4 C 0.08040(13) 0.25940(17) 0.39148(18) 0.0531(9) Uani 1 1 d . A .
C41 C 0.07978(17) 0.2949(2) 0.3382(2) 0.0759(13) Uani 1 1 d . . .
H41A H 0.0526 0.3221 0.3122 0.114 Uiso 1 1 calc R A .
H41B H 0.0774 0.2668 0.3058 0.114 Uiso 1 1 calc R . .
H41C H 0.1090 0.3183 0.3626 0.114 Uiso 1 1 calc R . .
C42 C 0.12292(16) 0.2171(2) 0.4331(2) 0.0787(13) Uani 1 1 d . . .
H42A H 0.1521 0.2407 0.4574 0.118 Uiso 1 1 calc R A .
H42B H 0.1208 0.1886 0.4014 0.118 Uiso 1 1 calc R . .
H42C H 0.1231 0.1951 0.4673 0.118 Uiso 1 1 calc R . .
C43 C 0.03467(14) 0.22371(19) 0.3535(2) 0.0674(12) Uani 1 1 d . . .
H43A H 0.0350 0.2010 0.3874 0.101 Uiso 1 1 calc R A .
H43B H 0.0318 0.1958 0.3206 0.101 Uiso 1 1 calc R . .
H43C H 0.0078 0.2514 0.3280 0.101 Uiso 1 1 calc R . .
N11 N 0.02091(10) 0.31971(14) 0.46219(15) 0.0475(8) Uani 1 1 d . . .
H11N H -0.0031(14) 0.3028(17) 0.438(2) 0.056(12) Uiso 1 1 d . . .
C24 C 0.05158(11) 0.29256(16) 0.53026(17) 0.0430(8) Uani 1 1 d . A .
C25 C 0.06994(12) 0.32667(16) 0.58865(18) 0.0476(9) Uani 1 1 d . . .
H25 H 0.0603 0.3674 0.5833 0.057 Uiso 1 1 calc R A .
C26 C 0.10217(12) 0.30287(16) 0.65515(18) 0.0470(8) Uani 1 1 d . A .
H26 H 0.1141 0.3274 0.6945 0.056 Uiso 1 1 calc R . .
C27 C 0.11714(11) 0.24374(15) 0.66489(16) 0.0396(8) Uani 1 1 d . . .
C28 C 0.09903(12) 0.20922(16) 0.60640(17) 0.0486(9) Uani 1 1 d . A .
H28 H 0.1091 0.1687 0.6119 0.058 Uiso 1 1 calc R . .
C29 C 0.06643(12) 0.23311(16) 0.53990(17) 0.0489(9) Uani 1 1 d . . .
H29 H 0.0541 0.2085 0.5005 0.059 Uiso 1 1 calc R A .
N12 N 0.15049(10) 0.21952(14) 0.73230(15) 0.0439(7) Uani 1 1 d . A .
H12N H 0.1588(12) 0.2431(15) 0.7623(17) 0.038(10) Uiso 1 1 d . . .
P5 P 0.14699(3) 0.14751(4) 0.75242(4) 0.0394(2) Uani 1 1 d . . .
N5 N 0.12895(9) 0.15470(12) 0.80047(14) 0.0436(7) Uani 1 1 d . A .
C5 C 0.07982(12) 0.14991(17) 0.7734(2) 0.0543(10) Uani 1 1 d . . .
C51 C 0.06185(17) 0.0860(2) 0.7500(3) 0.0975(18) Uani 1 1 d . A .
H51A H 0.0635 0.0743 0.7138 0.146 Uiso 1 1 calc R . .
H51B H 0.0290 0.0837 0.7312 0.146 Uiso 1 1 calc R . .
H51C H 0.0814 0.0586 0.7898 0.146 Uiso 1 1 calc R . .
C52 C 0.04995(16) 0.1936(3) 0.7130(3) 0.114(2) Uani 1 1 d . A .
H52A H 0.0611 0.2347 0.7297 0.171 Uiso 1 1 calc R . .
H52B H 0.0169 0.1903 0.6929 0.171 Uiso 1 1 calc R . .
H52C H 0.0526 0.1839 0.6773 0.171 Uiso 1 1 calc R . .
C53 C 0.07902(17) 0.1666(3) 0.8310(3) 0.0970(17) Uani 1 1 d . A .
H53A H 0.1003 0.1400 0.8710 0.146 Uiso 1 1 calc R . .
H53B H 0.0468 0.1623 0.8145 0.146 Uiso 1 1 calc R . .
H53C H 0.0894 0.2084 0.8451 0.146 Uiso 1 1 calc R . .
P6 P 0.18005(3) 0.13128(4) 0.87957(4) 0.0373(2) Uani 1 1 d . A .
N6 N 0.20044(9) 0.13840(11) 0.83415(12) 0.0336(6) Uani 1 1 d . A .
C6 C 0.24134(11) 0.10498(14) 0.85007(16) 0.0378(7) Uani 1 1 d . . .
C61 C 0.25429(13) 0.13530(16) 0.80930(19) 0.0501(9) Uani 1 1 d . A .
H61A H 0.2278 0.1318 0.7592 0.075 Uiso 1 1 calc R . .
H61B H 0.2822 0.1156 0.8204 0.075 Uiso 1 1 calc R . .
H61C H 0.2612 0.1779 0.8222 0.075 Uiso 1 1 calc R . .
C62 C 0.28254(12) 0.10973(16) 0.92790(17) 0.0487(9) Uani 1 1 d . A .
H62A H 0.2908 0.1522 0.9408 0.073 Uiso 1 1 calc R . .
H62B H 0.3098 0.0880 0.9392 0.073 Uiso 1 1 calc R . .
H62C H 0.2735 0.0921 0.9538 0.073 Uiso 1 1 calc R . .
C63 C 0.22891(13) 0.03911(15) 0.82921(19) 0.0513(9) Uani 1 1 d . A .
H63A H 0.2201 0.0205 0.8550 0.077 Uiso 1 1 calc R . .
H63B H 0.2563 0.0181 0.8401 0.077 Uiso 1 1 calc R . .
H63C H 0.2024 0.0363 0.7791 0.077 Uiso 1 1 calc R . .
N13 N 0.20095(11) 0.19171(12) 0.93111(15) 0.0409(7) Uani 1 1 d . . .
H13N H 0.2098(12) 0.1852(15) 0.9687(19) 0.045(11) Uiso 1 1 d . . .
C34 C 0.20049(11) 0.25334(13) 0.91331(15) 0.0358(7) Uani 1 1 d . A .
C35 C 0.17199(12) 0.29547(14) 0.91068(17) 0.0408(8) Uani 1 1 d . . .
H35 H 0.1521 0.2834 0.9205 0.049 Uiso 1 1 calc R A .
C36 C 0.17169(12) 0.35484(14) 0.89411(18) 0.0439(8) Uani 1 1 d . A .
H36 H 0.1520 0.3830 0.8933 0.053 Uiso 1 1 calc R . .
C37 C 0.20007(11) 0.37390(13) 0.87850(15) 0.0341(7) Uani 1 1 d . . .
C38 C 0.22863(11) 0.33170(13) 0.88074(16) 0.0368(7) Uani 1 1 d . A .
H38 H 0.2483 0.3436 0.8704 0.044 Uiso 1 1 calc R . .
C39 C 0.22894(11) 0.27216(13) 0.89791(16) 0.0373(7) Uani 1 1 d . . .
H39 H 0.2488 0.2439 0.8992 0.045 Uiso 1 1 calc R A .
N14 N 0.20085(11) 0.43396(12) 0.86254(17) 0.0474(8) Uani 1 1 d . A .
H14N H 0.2163(12) 0.4380(15) 0.8523(17) 0.036(10) Uiso 1 1 d . . .
P7 P 0.17336(3) 0.49383(4) 0.86403(4) 0.0374(2) Uani 1 1 d . . .
N7 N 0.15052(8) 0.53185(11) 0.78830(13) 0.0355(6) Uani 1 1 d . A .
C7 C 0.09985(11) 0.53187(15) 0.72521(17) 0.0423(8) Uani 1 1 d . . .
C71 C 0.06951(13) 0.5568(2) 0.7421(2) 0.0687(12) Uani 1 1 d . A .
H71A H 0.0746 0.5327 0.7792 0.103 Uiso 1 1 calc R . .
H71B H 0.0361 0.5549 0.7003 0.103 Uiso 1 1 calc R . .
H71C H 0.0783 0.5987 0.7574 0.103 Uiso 1 1 calc R . .
C72 C 0.09374(13) 0.56993(17) 0.66935(18) 0.0542(10) Uani 1 1 d . A .
H72A H 0.1029 0.6116 0.6857 0.081 Uiso 1 1 calc R . .
H72B H 0.0606 0.5689 0.6267 0.081 Uiso 1 1 calc R . .
H72C H 0.1137 0.5539 0.6596 0.081 Uiso 1 1 calc R . .
C73 C 0.08608(13) 0.46681(17) 0.7006(2) 0.0619(11) Uani 1 1 d . A .
H73A H 0.1060 0.4510 0.6905 0.093 Uiso 1 1 calc R . .
H73B H 0.0529 0.4652 0.6582 0.093 Uiso 1 1 calc R . .
H73C H 0.0906 0.4424 0.7371 0.093 Uiso 1 1 calc R . .
P8 P 0.18632(3) 0.59434(3) 0.82513(4) 0.03381(19) Uani 1 1 d . A .
N8 N 0.21400(9) 0.55049(11) 0.89818(13) 0.0393(6) Uani 1 1 d . A .
C8 C 0.25071(12) 0.56673(16) 0.97228(17) 0.0446(8) Uani 1 1 d . . .
C81 C 0.28974(18) 0.5201(3) 1.0061(2) 0.131(3) Uani 1 1 d . A .
H81A H 0.3037 0.5207 0.9834 0.197 Uiso 1 1 calc R . .
H81B H 0.2766 0.4802 1.0009 0.197 Uiso 1 1 calc R . .
H81C H 0.3141 0.5295 1.0557 0.197 Uiso 1 1 calc R . .
C82 C 0.2682(3) 0.6282(3) 0.9781(2) 0.157(4) Uani 1 1 d . A .
H82A H 0.2822 0.6297 0.9556 0.235 Uiso 1 1 calc R . .
H82B H 0.2920 0.6390 1.0273 0.235 Uiso 1 1 calc R . .
H82C H 0.2418 0.6567 0.9551 0.235 Uiso 1 1 calc R . .
C83 C 0.23138(17) 0.5627(2) 1.0102(2) 0.0869(15) Uani 1 1 d . A .
H83A H 0.2568 0.5707 1.0599 0.130 Uiso 1 1 calc R . .
H83B H 0.2186 0.5223 1.0043 0.130 Uiso 1 1 calc R . .
H83C H 0.2062 0.5925 0.9910 0.130 Uiso 1 1 calc R . .
N15 N 0.21911(10) 0.59043(13) 0.79988(15) 0.0382(7) Uani 1 1 d . . .
H15N H 0.2289(13) 0.6196(17) 0.8004(19) 0.050(12) Uiso 1 1 d . . .
C44 C 0.24427(11) 0.53899(13) 0.80378(16) 0.0347(7) Uani 1 1 d . A .
C45 C 0.29295(12) 0.53534(15) 0.85108(18) 0.0469(8) Uani 1 1 d . . .
H45 H 0.3105 0.5680 0.8819 0.056 Uiso 1 1 calc R A .
C46 C 0.31682(11) 0.48547(16) 0.85478(18) 0.0502(9) Uani 1 1 d . A .
H46 H 0.3504 0.4846 0.8875 0.060 Uiso 1 1 calc R . .
C47 C 0.29203(11) 0.43623(14) 0.81080(16) 0.0372(7) Uani 1 1 d . . .
C48 C 0.24323(10) 0.44008(14) 0.76293(16) 0.0368(7) Uani 1 1 d . A .
H48 H 0.2255 0.4074 0.7321 0.044 Uiso 1 1 calc R . .
C49 C 0.21987(11) 0.49069(14) 0.75926(16) 0.0374(7) Uani 1 1 d . . .
H49 H 0.1864 0.4923 0.7255 0.045 Uiso 1 1 calc R A .
N16 N 0.31492(10) 0.38476(14) 0.81288(16) 0.0489(8) Uani 1 1 d . A .
H16N H 0.2977(11) 0.3629(14) 0.7826(17) 0.033(9) Uiso 1 1 d . . .
C1P C 0.0465(4) -0.0596(4) 1.0351(5) 0.241(6) Uani 1 1 d . . .
H1P1 H 0.0268 -0.0241 1.0227 0.362 Uiso 1 1 calc R . .
H1P2 H 0.0729 -0.0597 1.0854 0.362 Uiso 1 1 calc R . .
H1P3 H 0.0276 -0.0960 1.0222 0.362 Uiso 1 1 calc R . .
C2P C 0.0687(4) -0.0576(6) 0.9902(7) 0.221(5) Uiso 1 1 d . . .
H2P1 H 0.1034 -0.0629 1.0213 0.265 Uiso 1 1 calc R . .
H2P2 H 0.0528 -0.0866 0.9511 0.265 Uiso 1 1 calc R . .
C3P C 0.0549(4) 0.0006(5) 0.9684(6) 0.201(4) Uiso 1 1 d . . .
H3P1 H 0.0684 0.0290 1.0076 0.241 Uiso 1 1 calc R . .
H3P2 H 0.0201 0.0051 0.9341 0.241 Uiso 1 1 calc R . .
C4P C 0.0797(5) 0.0062(6) 0.9328(7) 0.258(6) Uiso 1 1 d . . .
H4P1 H 0.0707 0.0462 0.9100 0.310 Uiso 1 1 calc R . .
H4P2 H 0.1142 0.0076 0.9716 0.310 Uiso 1 1 calc R . .
C5P C 0.0724(5) -0.0341(6) 0.8857(7) 0.271(6) Uiso 1 1 d . . .
H5P1 H 0.0825 -0.0741 0.9069 0.407 Uiso 1 1 calc R . .
H5P2 H 0.0908 -0.0220 0.8716 0.407 Uiso 1 1 calc R . .
H5P3 H 0.0388 -0.0350 0.8447 0.407 Uiso 1 1 calc R . .
C1T C 0.0169(7) 0.3556(7) 0.8599(9) 0.130(5) Uani 0.50 1 d P . .
H1T1 H -0.0131 0.3349 0.8382 0.195 Uiso 0.50 1 calc PR . .
H1T2 H 0.0223 0.3857 0.8930 0.195 Uiso 0.50 1 calc PR . .
H1T3 H 0.0427 0.3262 0.8846 0.195 Uiso 0.50 1 calc PR . .
C2T C 0.0155(9) 0.3805(10) 0.8151(13) 0.190(9) Uiso 0.50 1 d P . .
H2T1 H 0.0477 0.3960 0.8387 0.228 Uiso 0.50 1 calc PR . .
H2T2 H -0.0051 0.4161 0.8002 0.228 Uiso 0.50 1 calc PR . .
C3T C 0.0000 0.3508(12) 0.7500 0.312(13) Uiso 1 2 d S . .
H3T1 H 0.0234 0.3582 0.7434 0.375 Uiso 0.50 1 calc PR . .
H3T2 H -0.0027 0.3068 0.7529 0.375 Uiso 0.50 1 calc PR . .
C4T C -0.0363(9) 0.3707(12) 0.7038(13) 0.212(10) Uiso 0.50 1 d P . .
H4T1 H -0.0345 0.4151 0.7038 0.255 Uiso 0.50 1 calc PR . .
H4T2 H -0.0605 0.3594 0.7076 0.255 Uiso 0.50 1 calc PR . .
C5T C -0.0490(6) 0.3450(6) 0.6371(8) 0.115(5) Uani 0.50 1 d P . .
H5T1 H -0.0283 0.3626 0.6294 0.173 Uiso 0.50 1 calc PR . .
H5T2 H -0.0820 0.3547 0.5976 0.173 Uiso 0.50 1 calc PR . .
H5T3 H -0.0450 0.3012 0.6414 0.173 Uiso 0.50 1 calc PR . .
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 N16 1.691(3) . ?
P1 N1 1.715(3) . ?
P1 N2 1.727(3) . ?
P1 P2 2.6030(12) . ?
N1 C1 1.475(4) . ?
N1 P2 1.717(3) . ?
C1 C12' 1.42(2) . ?
C1 C13 1.499(7) . ?
C1 C12 1.525(7) . ?
C1 C11 1.527(7) . ?
C1 C11' 1.55(2) . ?
C1 C13' 1.58(2) . ?
P2 N9 1.682(3) . ?
P2 N2 1.725(3) . ?
N2 C2 1.483(4) . ?
C2 C21 1.527(5) . ?
C2 C23 1.528(6) . ?
C2 C22 1.529(5) . ?
N9 C14 1.432(4) . ?
C14 C18 1.372(4) . ?
C14 C15 1.378(5) . ?
C15 C16 1.379(5) . ?
C16 C17 1.397(5) . ?
C17 C19 1.388(4) . ?
C17 N10 1.401(4) . ?
C18 C19 1.391(4) . ?
N10 P3 1.697(3) . ?
P3 N4 1.718(3) . ?
P3 N3 1.726(3) . ?
P3 P4 2.5980(16) . ?
N3 C3 1.487(4) . ?
N3 P4 1.723(3) . ?
C3 C33 1.518(5) . ?
C3 C31 1.522(5) . ?
C3 C32 1.530(5) . ?
P4 N11 1.690(3) . ?
P4 N4 1.720(3) . ?
N4 C4 1.481(5) . ?
C4 C43 1.524(5) . ?
C4 C42 1.527(5) . ?
C4 C41 1.536(5) . ?
N11 C24 1.440(4) . ?
C24 C25 1.377(5) . ?
C24 C29 1.391(5) . ?
C25 C26 1.387(5) . ?
C26 C27 1.385(5) . ?
C27 C28 1.386(5) . ?
C27 N12 1.409(4) . ?
C28 C29 1.389(5) . ?
N12 P5 1.707(3) . ?
P5 N5 1.714(3) . ?
P5 N6 1.715(3) . ?
P5 P6 2.5994(14) . ?
N5 C5 1.477(4) . ?
N5 P6 1.720(3) . ?
C5 C53 1.507(6) . ?
C5 C51 1.518(6) . ?
C5 C52 1.518(6) . ?
P6 N13 1.669(3) . ?
P6 N6 1.725(3) . ?
N6 C6 1.489(4) . ?
C6 C63 1.523(4) . ?
C6 C62 1.522(4) . ?
C6 C61 1.532(5) . ?
N13 C34 1.437(4) . ?
C34 C35 1.378(4) . ?
C34 C39 1.393(4) . ?
C35 C36 1.381(4) . ?
C36 C37 1.397(4) . ?
C37 C38 1.384(4) . ?
C37 N14 1.399(4) . ?
C38 C39 1.389(4) . ?
N14 P7 1.688(3) . ?
P7 N8 1.709(3) . ?
P7 N7 1.722(3) . ?
P7 P8 2.6000(12) . ?
N7 C7 1.484(4) . ?
N7 P8 1.721(3) . ?
C7 C72 1.521(5) . ?
C7 C73 1.525(5) . ?
C7 C71 1.530(5) . ?
P8 N15 1.688(3) . ?
P8 N8 1.714(3) . ?
N8 C8 1.477(4) . ?
C8 C82 1.477(6) . ?
C8 C83 1.511(5) . ?
C8 C81 1.516(6) . ?
N15 C44 1.436(4) . ?
C44 C45 1.381(4) . ?
C44 C49 1.385(4) . ?
C45 C46 1.381(5) . ?
C46 C47 1.398(4) . ?
C47 C48 1.385(4) . ?
C47 N16 1.403(4) . ?
C48 C49 1.384(4) . ?
C1P C2P 1.764(15) . ?
C2P C3P 1.368(12) . ?
C3P C4P 1.640(14) . ?
C4P C5P 1.362(15) . ?
C1T C2T 1.22(2) . ?
C2T C3T 1.49(2) . ?
C3T C4T 1.16(2) . ?
C4T C5T 1.52(3) . ?
