#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012441.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_2012441
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o51
_journal_page_last  o54
_publ_section_title
;
Conformational polymorphism in a chiral spiro-cis-ansa-bridged
cyclotriphosphazene derivative
;
loop_
_publ_author_name
  'Coles, Simon J.'
  'Davies, David B.'
  'Hursthouse, Michael B.'
  '\.Ib\.i\,so\(glu, Han\.ife'
  'Kili\,c, Adem'
  'Shaw, Robert A.'
_chemical_formula_moiety  'C19 H26 Cl N6 P3'
_chemical_formula_sum  'C19 H26 Cl N6 P3'
_chemical_formula_iupac  'C19 H26 Cl N6 P3'
_chemical_formula_weight  466.82
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  10.083(2)
_cell_length_b  12.770(3)
_cell_length_c  25.816(5)
_cell_angle_alpha  95.64(3)
_cell_angle_beta  96.98(3)
_cell_angle_gamma  92.07(3)
_cell_volume  3279.5(11)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 1.3424(3)  .6147(2)  .90941(11)  .0396(8) Uani d . 1 . . C
  C2 1.3999(3)  .6441(3)  .86725(12)  .0548(10) Uani d . 1 . . C
  H2 1.3681  .7020  .8497  .066 Uiso calc R 1 . . H
  C3 1.5081(3)  .5865(3)  .85005(14)  .0761(13) Uani d . 1 . . C
  H3 1.5495  .6062  .8211  .091 Uiso calc R 1 . . H
  C4 1.5520(3)  .5023(3)  .87571(16)  .0748(13) Uani d . 1 . . C
  H4 1.6236  .4640  .8639  .090 Uiso calc R 1 . . H
  C5 1.4949(3)  .4723(3)  .91780(17)  .0723(13) Uani d . 1 . . C
  H5 1.5265  .4143  .9353  .087 Uiso calc R 1 . . H
  C6 1.3909(3)  .5282(2)  .93407(15)  .0564(10) Uani d . 1 . . C
  H6 1.3504  .5074  .9631  .068 Uiso calc R 1 . . H
  C7 1.2830(3)  .76093(19)  .99355(10)  .0296(7) Uani d . 1 . . C
  C8 1.3830(3)  .8367(2)  .99093(11)  .0437(8) Uani d . 1 . . C
  H8 1.4108  .8483  .9580  .052 Uiso calc R 1 . . H
  C9 1.4429(3)  .8959(2) 1.03636(12)  .0506(9) Uani d . 1 . . C
  H9 1.5112  .9480 1.0344  .061 Uiso calc R 1 . . H
  C10 1.4031(3)  .8791(2) 1.08420(12)  .0460(9) Uani d . 1 . . C
  H10 1.4447  .9190 1.1153  .055 Uiso calc R 1 . . H
  C11 1.3041(3)  .8054(2) 1.08693(12)  .0496(9) Uani d . 1 . . C
  H11 1.2767  .7940 1.1199  .059 Uiso calc R 1 . . H
  C12 1.2431(3)  .7467(2) 1.04169(11)  .0439(8) Uani d . 1 . . C
  H12 1.1731  .6961 1.0439  .053 Uiso calc R 1 . . H
  C13  .8806(3)  .7606(2)  .76703(11)  .0388(8) Uani d . 1 . . C
  H13A  .8123  .7040  .7692  .047 Uiso calc R 1 . . H
  H13B  .8975  .7594  .7300  .047 Uiso calc R 1 . . H
  C14  .8289(3)  .8662(2)  .78491(12)  .0455(9) Uani d . 1 . . C
  H14A  .7503  .8811  .7603  .055 Uiso calc R 1 . . H
  H14B  .8991  .9222  .7845  .055 Uiso calc R 1 . . H
  C15  .7896(3)  .8672(2)  .83981(12)  .0462(9) Uani d . 1 . . C
  H15A  .7619  .9385  .8512  .055 Uiso calc R 1 . . H
  H15B  .7117  .8173  .8390  .055 Uiso calc R 1 . . H
  C16  .86495(8)  .85055(14)  .93217(6)  .0599(10) Uani d D 1 . . C
  H16A  .8902  .9259  .9430  .072 Uiso calc R 1 A 1 H
  H16B  .9363  .8120  .9508  .072 Uiso calc R 1 A 1 H
  C17  .74701(15)  .83228(7)  .96402(8)  .0220(8) Uani d PDU  .237(5) B 1 C
  H17A  .6647  .8562  .9446  .026 Uiso calc PR  .237(5) B 1 H
  H17B  .7646  .8771  .9979  .026 Uiso calc PR  .237(5) B 1 H
  C17'  .73092(13)  .78585(11)  .92995(5)  .112(2) Uani d PD  .763(5) B 2 C
  H17C  .6575  .8353  .9294  .134 Uiso calc PR  .763(5) B 2 H
  H17D  .7167  .7394  .8965  .134 Uiso calc PR  .763(5) B 2 H
  C18  .7202(3)  .71702(9)  .97548(7)  .115(2) Uani d D 1 . . C
  H18A  .6588  .7193 1.0027  .138 Uiso calc R 1 B 1 H
  H18B  .6702  .6796  .9432  .138 Uiso calc R 1 B 1 H
  C19  .8269(3)  .6520(2)  .99208(12)  .0455(8) Uani d . 1 B . C
  H19A  .8121  .6310 1.0269  .055 Uiso calc R 1 . . H
  H19B  .9111  .6962  .9971  .055 Uiso calc R 1 . . H
  N1 1.1418(2)  .76046(16)  .89453(8)  .0317(6) Uani d . 1 B . N
  N2  .9215(2)  .62939(15)  .87237(8)  .0283(5) Uani d . 1 B . N
  N3 1.1067(2)  .59708(16)  .95304(8)  .0330(6) Uani d . 1 . . N
  N4 1.0061(2)  .74142(16)  .80033(8)  .0306(6) Uani d . 1 B . N
  N5  .8988(2)  .83828(16)  .87846(9)  .0348(6) Uani d . 1 B . N
  N6  .8481(2)  .55598(16)  .95856(8)  .0312(6) Uani d . 1 . . N
  P1 1.20643(7)  .68303(5)  .93471(3)  .02953(18) Uani d . 1 . . P
  P2  .99490(7)  .73846(5)  .86324(3)  .02848(17) Uani d . 1 . . P
  P3  .96450(7)  .56492(5)  .91961(3)  .02814(17) Uani d . 1 B . P
  Cl1  .96498(7)  .41079(5)  .88954(3)  .03920(19) Uani d . 1 . . Cl
  C20  .3384(2)  .63716(17)  .35175(9)  .0214(6) Uani d . 1 . . C
  C21  .2720(2)  .54289(18)  .35884(10)  .0275(7) Uani d . 1 . . C
  H21  .2895  .5129  .3911  .033 Uiso calc R 1 . . H
  C22  .1800(3)  .49276(19)  .31860(11)  .0313(7) Uani d . 1 . . C
  H22  .1344  .4291  .3239  .038 Uiso calc R 1 . . H
  C23  .1541(3)  .5337(2)  .27148(11)  .0357(8) Uani d . 1 . . C
  H23  .0929  .4980  .2440  .043 Uiso calc R 1 . . H
  C24  .2192(3)  .6287(2)  .26451(11)  .0383(8) Uani d . 1 . . C
  H24  .2015  .6584  .2322  .046 Uiso calc R 1 . . H
  C25  .3094(3)  .6799(2)  .30451(10)  .0321(7) Uani d . 1 . . C
  H25  .3521  .7451  .2996  .039 Uiso calc R 1 . . H
  C26  .4031(2)  .82634(17)  .42496(9)  .0186(6) Uani d . 1 . . C
  C27  .3411(2)  .83565(19)  .47068(9)  .0249(6) Uani d . 1 . . C
  H27  .3232  .7747  .4875  .030 Uiso calc R 1 . . H
  C28  .3056(2)  .93363(19)  .49158(10)  .0291(7) Uani d . 1 . . C
  H28  .2630  .9393  .5225  .035 Uiso calc R 1 . . H
  C29  .3319(2) 1.02262(19)  .46767(10)  .0294(7) Uani d . 1 . . C
  H29  .3090 1.0896  .4824  .035 Uiso calc R 1 . . H
  C30  .3918(3) 1.01403(19)  .42211(11)  .0313(7) Uani d . 1 . . C
  H30  .4083 1.0751  .4052  .038 Uiso calc R 1 . . H
  C31  .4277(2)  .91697(18)  .40117(10)  .0270(6) Uani d . 1 . . C
  H31  .4698  .9121  .3701  .032 Uiso calc R 1 . . H
  C32  .9282(2)  .8979(2)  .42656(10)  .0322(7) Uani d . 1 . . C
  H32A  .9584  .8772  .4619  .039 Uiso calc R 1 . . H
  H32B  .9450  .9750  .4275  .039 Uiso calc R 1 . . H
  C33 1.0076(3)  .8416(2)  .38679(11)  .0366(8) Uani d . 1 . . C
  H33A  .9774  .8627  .3515  .044 Uiso calc R 1 . . H
  H33B 1.1035  .8636  .3957  .044 Uiso calc R 1 . . H
  C34  .9914(3)  .7229(2)  .38533(11)  .0362(7) Uani d . 1 . . C
  H34A 1.0397  .6898  .3573  .043 Uiso calc R 1 . . H
  H34B 1.0324  .7011  .4192  .043 Uiso calc R 1 . . H
  C35  .83072(18)  .57042(18)  .35966(6)  .0413(7) Uiso d D 1 . . C
  H35A  .8536  .5598  .3233  .050 Uiso calc R 1 C 1 H
  H35B  .7334  .5538  .3573  .050 Uiso calc R 1 C 1 H
  C36  .8965(3)  .4874(3)  .38765(13)  .0336(9) Uiso d P  .766(4) D 1 C
  H36A  .8686  .4183  .3676  .040 Uiso calc PR  .766(4) D 1 H
  H36B  .9944  .4976  .3879  .040 Uiso calc PR  .766(4) D 1 H
  C36'  .9129(4)  .5507(5)  .41458(10)  .035(3) Uiso d PD  .234(4) D 2 C
  H36C 1.0031  .5298  .4075  .042 Uiso calc PR  .234(4) D 2 H
  H36D  .9249  .6193  .4365  .042 Uiso calc PR  .234(4) D 2 H
  C37  .8680(3)  .4834(3)  .44247(13)  .0536(8) Uiso d . 1 . . C
  H37A  .8951  .5527  .4623  .064 Uiso calc R 1 D 1 H
  H37B  .9247  .4304  .4585  .064 Uiso calc R 1 D 1 H
  C38  .7215(2)  .45638(19)  .44933(10)  .0298(7) Uani d . 1 D . C
  H38A  .6621  .4699  .4175  .036 Uiso calc R 1 . . H
  H38B  .7103  .3808  .4543  .036 Uiso calc R 1 . . H
  N7  .59369(18)  .72563(14)  .37250(7)  .0194(5) Uani d . 1 D . N
  N8  .73921(19)  .71003(14)  .46598(7)  .0203(5) Uani d . 1 D . N
  N9  .48550(19)  .62735(14)  .44824(7)  .0202(5) Uani d . 1 . . N
  N10  .78406(17)  .87171(10)  .41318(5)  .0237(5) Uani d D 1 D . N
  N11  .84986(19)  .68468(15)  .37572(8)  .0252(5) Uani d . 1 D . N
  N12  .6847(2)  .52100(15)  .49506(8)  .0261(5) Uani d . 1 . . N
  P4  .46370(6)  .70183(4)  .40109(2)  .01903(15) Uani d . 1 . . P
  P5  .73643(6)  .74502(5)  .40754(2)  .02041(15) Uani d . 1 . . P
  P6  .62769(6)  .63663(5)  .48377(2)  .02108(15) Uani d . 1 D . P
  Cl2  .59698(6)  .69072(5)  .55835(2)  .02968(16) Uani d . 1 . . Cl
  C39  .1471(2)  -.12569(18)  .66002(10)  .0260(6) Uani d . 1 . . C
  C40  .0129(3)  -.1088(2)  .66526(11)  .0394(8) Uani d . 1 . . C
  H40  -.0115  -.0757  .6971  .047 Uiso calc R 1 . . H
  C41  -.0842(3)  -.1412(3)  .62327(12)  .0507(9) Uani d . 1 . . C
  H41  -.1756  -.1312  .6270  .061 Uiso calc R 1 . . H
  C42  -.0510(3)  -.1877(2)  .57633(11)  .0438(8) Uani d . 1 . . C
  H42  -.1187  -.2103  .5482  .053 Uiso calc R 1 . . H
  C43  .0821(3)  -.2009(2)  .57088(11)  .0384(8) Uani d . 1 . . C
  H43  .1061  -.2317  .5385  .046 Uiso calc R 1 . . H
  C44  .1801(3)  -.1699(2)  .61193(10)  .0317(7) Uani d . 1 . . C
  H44  .2714  -.1786  .6075  .038 Uiso calc R 1 . . H
  C45  .3659(2)  -.21159(19)  .71504(10)  .0266(7) Uani d . 1 . . C
  C46  .3083(3)  -.3023(2)  .73031(11)  .0381(8) Uani d . 1 . . C
  H46  .2234  -.3004  .7426  .046 Uiso calc R 1 . . H
  C47  .3746(3)  -.3957(2)  .72758(13)  .0509(9) Uani d . 1 . . C
  H47  .3362  -.4575  .7385  .061 Uiso calc R 1 . . H
  C48  .4979(3)  -.3978(2)  .70865(12)  .0487(9) Uani d . 1 . . C
  H48  .5432  -.4617  .7065  .058 Uiso calc R 1 . . H
  C49  .5541(3)  -.3103(2)  .69337(11)  .0386(8) Uani d . 1 . . C
  H49  .6384  -.3129  .6805  .046 Uiso calc R 1 . . H
  C50  .4887(3)  -.2168(2)  .69652(10)  .0333(7) Uani d . 1 . . C
  H50  .5288  -.1554  .6858  .040 Uiso calc R 1 . . H
  C51  .2031(3)  .0428(2)  .91327(11)  .0425(8) Uani d . 1 . . C
  H51A  .2675  .1042  .9215  .051 Uiso calc R 1 . . H
  H51B  .2069  .0034  .9446  .051 Uiso calc R 1 . . H
  C52  .0639(3)  .0804(2)  .90072(11)  .0458(9) Uani d . 1 . . C
  H52A  .0001  .0188  .8913  .055 Uiso calc R 1 . . H
  H52B  .0378  .1212  .9322  .055 Uiso calc R 1 . . H
  C53  .0556(3)  .1480(2)  .85625(11)  .0428(8) Uani d . 1 . . C
  H53A  -.0396  .1602  .8453  .051 Uiso calc R 1 . . H
  H53B  .1014  .2173  .8690  .051 Uiso calc R 1 . . H
  C54  .0937(3)  .16376(19)  .76459(10)  .0315(7) Uani d . 1 . . C
  H54A  -.0030  .1587  .7514  .038 Uiso calc R 1 . . H
  H54B  .1413  .1296  .7366  .038 Uiso calc R 1 . . H
  C55  .1397(3)  .2811(2)  .77375(11)  .0361(7) Uani d . 1 . . C
  H55A  .1332  .3093  .7392  .043 Uiso calc R 1 . . H
  H55B  .0757  .3186  .7942  .043 Uiso calc R 1 . . H
  C56  .2800(3)  .3086(2)  .80177(11)  .0353(7) Uani d . 1 . . C
  H56A  .2818  .3811  .8195  .042 Uiso calc R 1 . . H
  H56B  .2985  .2605  .8293  .042 Uiso calc R 1 . . H
  C57  .3922(3)  .30256(19)  .76739(11)  .0338(7) Uani d . 1 . . C
  H57A  .3883  .3632  .7462  .041 Uiso calc R 1 . . H
  H57B  .4790  .3091  .7903  .041 Uiso calc R 1 . . H
  N13  .1992(2)  -.07999(15)  .76704(8)  .0267(5) Uani d . 1 . . N
  N14  .3746(2)  .07920(14)  .80620(8)  .0257(5) Uani d . 1 . . N
  N15  .3685(2)  .00306(15)  .70382(8)  .0285(6) Uani d . 1 . . N
  N16  .2407(2)  -.02515(16)  .86913(8)  .0332(6) Uani d . 1 . . N
  N17  .1146(2)  .10323(16)  .81053(8)  .0296(6) Uani d . 1 . . N
  N18  .3875(2)  .20524(15)  .73198(8)  .0256(5) Uani d . 1 . . N
  P7  .27298(6)  -.09339(5)  .71551(2)  .02276(16) Uani d . 1 . . P
  P8  .23538(7)  .01850(5)  .81155(3)  .02572(17) Uani d . 1 . . P
  P9  .41908(7)  .09054(5)  .75073(3)  .02404(16) Uani d . 1 . . P
  Cl3  .62644(6)  .08788(5)  .76304(3)  .03483(17) Uani d . 1 . . Cl
  H4N 1.067(2)  .7835(19)  .7946(10)  .036(8) Uiso d . 1 . . H
  H6N  .849(3)  .499(2)  .9769(11)  .053(9) Uiso d . 1 . . H
  H10N  .7485(5)  .9093(3)  .38460(12)  .018 Uiso d D 1 . . H
  H12N  .645(3)  .498(2)  .5130(11)  .042(9) Uiso d . 1 . . H
  H16N  .209(2)  -.0844(18)  .8667(9)  .024(7) Uiso d . 1 . . H
  H18N  .404(2)  .2118(18)  .7047(9)  .023(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1  .0267(14)  .0500(17)  .0363(17)  .0033(13)  -.0038(13)  -.0143(14)
  C2  .0345(16)  .088(2)  .0379(18)  .0005(17)  .0046(15)  -.0098(17)
  C3  .0407(19)  .130(3)  .049(2)  -.002(2)  .0063(17)  -.030(2)
  C4  .0378(19)  .092(3)  .080(3)  .0161(19)  -.0093(19)  -.048(2)
  C5  .043(2)  .071(2)  .094(3)  .0173(18)  -.008(2)  -.024(2)
  C6  .0367(17)  .0513(19)  .075(2)  .0089(16)  -.0022(17)  -.0131(18)
  C7  .0313(14)  .0284(13)  .0291(14)  .0037(12)  .0017(12)  .0046(11)
  C8  .0457(17)  .0519(17)  .0310(16)  -.0099(15)  -.0010(14)  .0036(14)
  C9  .0503(18)  .0532(18)  .0428(19)  -.0163(16)  -.0036(16)  -.0039(15)
  C10  .0484(18)  .0512(18)  .0333(17)  .0017(15)  -.0048(15)  -.0090(14)
  C11  .0580(19)  .0622(19)  .0279(16)  -.0028(17)  .0062(15)  .0027(15)
  C12  .0507(18)  .0473(17)  .0318(16)  -.0062(15)  .0041(14)  -.0011(14)
  C13  .0464(17)  .0337(14)  .0330(16)  .0046(13)  -.0111(14)  .0053(12)
  C14  .0484(18)  .0389(15)  .0448(18)  .0160(14)  -.0135(15)  .0014(14)
  C15  .0395(17)  .0330(14)  .065(2)  .0150(13)  -.0010(16)  .0054(15)
  C16  .077(2)  .0565(19)  .055(2)  .0282(18)  .0288(18)  .0170(16)
  C17  .0226(10)  .0220(10)  .0214(11)  .0013(7)  .0030(7)  .0020(7)
  C17'  .039(2)  .244(7)  .073(3)  .060(3)  .034(2)  .069(4)
  C18  .036(2)  .051(2)  .253(7)  .0062(18)  .006(3)  .002(3)
  C19  .0503(17)  .0328(15)  .0554(19)  -.0014(14)  .0250(15)  -.0064(14)
  N1  .0310(12)  .0356(11)  .0282(12)  -.0046(10)  .0012(10)  .0072(10)
  N2  .0280(11)  .0281(11)  .0289(12)  .0017(9)  .0026(10)  .0038(9)
  N3  .0346(12)  .0316(11)  .0327(12)  .0045(10)  -.0008(10)  .0086(10)
  N4  .0335(12)  .0304(11)  .0283(12)  .0043(10)  .0023(10)  .0052(10)
  N5  .0404(13)  .0294(11)  .0349(13)  .0086(10)  .0060(11)  .0003(10)
  N6  .0359(12)  .0290(11)  .0294(12)  .0009(10)  .0074(10)  .0029(10)
  P1  .0281(4)  .0337(4)  .0263(4)  .0029(3)  .0009(3)  .0032(3)
  P2  .0283(4)  .0287(3)  .0281(4)  .0032(3)  .0013(3)  .0036(3)
  P3  .0296(4)  .0277(3)  .0272(4)  .0042(3)  .0033(3)  .0026(3)
  Cl1  .0555(4)  .0263(3)  .0369(4)  .0042(3)  .0117(3)  .0005(3)
  C20  .0177(11)  .0229(12)  .0221(13)  .0068(10)  .0005(10)  -.0042(10)
  C21  .0296(13)  .0248(12)  .0274(14)  .0044(11)  .0030(11)  -.0006(11)
  C22  .0315(14)  .0202(12)  .0395(16)  .0023(11)  .0006(13)  -.0065(12)
  C23  .0271(14)  .0397(15)  .0355(16)  .0066(12)  -.0051(13)  -.0108(13)
  C24  .0330(15)  .0512(16)  .0304(15)  .0044(14)  -.0023(13)  .0097(13)
  C25  .0284(14)  .0353(14)  .0313(15)  -.0050(12)  -.0004(12)  .0040(12)
  C26  .0161(11)  .0194(11)  .0194(12)  .0037(10)  -.0002(10)  -.0012(10)
  C27  .0252(13)  .0258(12)  .0242(13)  .0015(11)  .0048(11)  .0030(10)
  C28  .0300(14)  .0355(14)  .0217(13)  .0080(12)  .0052(11)  -.0026(11)
  C29  .0273(13)  .0243(12)  .0344(15)  .0071(11)  .0015(12)  -.0075(11)
  C30  .0336(14)  .0216(12)  .0395(16)  .0043(12)  .0061(13)  .0045(11)
  C31  .0292(13)  .0258(12)  .0274(14)  .0077(11)  .0070(11)  .0023(11)
  C32  .0273(13)  .0382(14)  .0290(15)  -.0093(12)  -.0024(12)  .0035(12)
  C33  .0195(13)  .0610(18)  .0278(15)  -.0037(13)  .0010(12)  .0024(13)
  C34  .0240(13)  .0514(17)  .0332(16)  .0121(13)  .0033(12)  .0011(13)
  C38  .0329(14)  .0238(12)  .0355(15)  .0042(11)  .0098(12)  .0098(11)
  N7  .0180(9)  .0202(9)  .0203(10)  .0052(8)  .0035(8)  .0003(8)
  N8  .0219(10)  .0198(9)  .0179(10)  .0009(8)  -.0005(8)  -.0007(8)
  N9  .0210(10)  .0182(9)  .0214(10)  .0014(8)  .0022(8)  .0028(8)
  N10  .0231(10)  .0221(10)  .0260(11)  .0008(9)  .0033(9)  .0033(9)
  N11  .0210(10)  .0285(11)  .0264(11)  .0074(9)  .0043(9)  .0010(9)
  N12  .0290(11)  .0227(10)  .0265(11)  -.0005(9)  .0004(10)  .0061(9)
  P4  .0189(3)  .0178(3)  .0203(3)  .0031(3)  .0025(3)  .0007(2)
  P5  .0198(3)  .0222(3)  .0192(3)  .0035(3)  .0024(3)  .0013(3)
  P6  .0250(3)  .0179(3)  .0196(3)  .0005(3)  .0003(3)  .0015(2)
  Cl2  .0392(3)  .0290(3)  .0205(3)  -.0045(3)  .0055(3)  .0011(3)
  C39  .0275(13)  .0255(12)  .0243(13)  .0025(11)  -.0015(11)  .0036(11)
  C40  .0329(15)  .0549(17)  .0317(15)  .0071(14)  .0037(13)  .0097(13)
  C41  .0287(15)  .086(2)  .0382(17)  -.0025(16)  -.0023(14)  .0210(16)
  C42  .0412(17)  .0600(18)  .0265(15)  -.0114(15)  -.0106(13)  .0088(14)
  C43  .0459(17)  .0446(16)  .0220(14)  .0013(14)  -.0024(13)  -.0019(12)
  C44  .0302(14)  .0362(14)  .0279(15)  .0062(12)  .0023(12)  -.0014(12)
  C45  .0294(13)  .0280(13)  .0209(13)  .0071(11)  -.0009(11)  -.0025(11)
  C46  .0450(16)  .0283(14)  .0427(17)  .0100(13)  .0113(14)  .0017(12)
  C47  .072(2)  .0278(14)  .058(2)  .0134(15)  .0222(17)  .0096(14)
  C48  .0621(19)  .0434(16)  .0424(18)  .0300(15)  .0098(16)  .0001(14)
  C49  .0407(16)  .0453(16)  .0304(15)  .0169(14)  .0039(13)  .0019(13)
  C50  .0332(15)  .0395(15)  .0258(14)  .0026(13)  -.0014(12)  .0023(12)
  C51  .067(2)  .0334(15)  .0276(15)  -.0011(15)  .0143(14)  -.0026(12)
  C52  .0596(19)  .0429(16)  .0355(17)  .0012(15)  .0199(15)  -.0102(14)
  C53  .0496(17)  .0421(16)  .0402(17)  .0157(14)  .0195(14)  .0006(13)
  C54  .0334(14)  .0327(14)  .0281(15)  .0142(12)  .0023(12)  -.0012(12)
  C55  .0418(16)  .0306(14)  .0385(16)  .0126(13)  .0098(13)  .0064(12)
  C56  .0465(16)  .0224(13)  .0355(16)  .0048(13)  .0032(14)  -.0040(12)
  C57  .0418(15)  .0230(13)  .0363(16)  .0012(12)  .0073(13)  -.0012(12)
  N13  .0297(11)  .0241(10)  .0259(11)  -.0021(9)  .0034(9)  .0015(9)
  N14  .0340(11)  .0200(10)  .0228(11)  .0006(9)  .0018(9)  .0035(8)
  N15  .0368(12)  .0236(10)  .0247(11)  -.0036(10)  .0073(10)  -.0014(9)
  N16  .0526(14)  .0227(11)  .0252(12)  -.0026(11)  .0092(11)  .0021(9)
  N17  .0353(12)  .0297(11)  .0239(11)  .0085(10)  .0055(10)  -.0011(9)
  N18  .0331(12)  .0225(10)  .0221(11)  .0041(9)  .0042(10)  .0043(9)
  P7  .0271(3)  .0197(3)  .0205(3)  .0019(3)  .0015(3)  -.0013(3)
  P8  .0321(4)  .0235(3)  .0210(3)  .0010(3)  .0039(3)  -.0005(3)
  P9  .0268(3)  .0222(3)  .0224(3)  .0027(3)  .0001(3)  .0015(3)
  Cl3  .0284(3)  .0375(3)  .0393(4)  .0055(3)  .0007(3)  .0109(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.371(4) ?
  C1 C6 . 1.402(4) ?
  C1 P1 . 1.806(3) ?
  C2 C3 . 1.428(5) ?
  C2 H2 .  .9500 ?
  C3 C4 . 1.376(6) ?
  C3 H3 .  .9500 ?
  C4 C5 . 1.369(6) ?
  C4 H4 .  .9500 ?
  C5 C6 . 1.373(5) ?
  C5 H5 .  .9500 ?
  C6 H6 .  .9500 ?
  C7 C12 . 1.379(4) ?
  C7 C8 . 1.384(4) ?
  C7 P1 . 1.804(3) ?
  C8 C9 . 1.390(4) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.378(4) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.360(4) ?
  C10 H10 .  .9500 ?
  C11 C12 . 1.387(4) ?
  C11 H11 .  .9500 ?
  C12 H12 .  .9500 ?
  C13 N4 . 1.483(3) ?
  C13 C14 . 1.513(4) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 C15 . 1.516(4) ?
  C14 H14A .  .9900 ?
  C14 H14B .  .9900 ?
  C15 N5 . 1.476(4) ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C16 N5 . 1.463(3) ?
  C16 C17 . 1.5492(10) ?
  C16 C17' . 1.5503(10) ?
  C16 H16A .  .9900 ?
  C16 H16B .  .9900 ?
  C17 C18 . 1.5501(10) ?
  C17 H17A .  .9900 ?
  C17 H17B .  .9900 ?
  C17' C18 . 1.5467(10) ?
  C17' H17C .  .9900 ?
  C17' H17D .  .9900 ?
  C18 C19 . 1.433(4) ?
  C18 H18A .  .9900 ?
  C18 H18B .  .9900 ?
  C19 N6 . 1.467(3) ?
  C19 H19A .  .9900 ?
  C19 H19B .  .9900 ?
  N1 P2 . 1.600(2) ?
  N1 P1 . 1.601(2) ?
  N2 P3 . 1.565(2) ?
  N2 P2 . 1.605(2) ?
  N3 P3 . 1.599(2) ?
  N3 P1 . 1.606(2) ?
  N4 P2 . 1.646(2) ?
  N4 H4N .  .84(2) ?
  N5 P2 . 1.674(2) ?
  N6 P3 . 1.644(2) ?
  N6 H6N .  .91(3) ?
  P3 Cl1 . 2.0439(11) ?
  C20 C25 . 1.388(4) ?
  C20 C21 . 1.395(3) ?
  C20 P4 . 1.797(2) ?
  C21 C22 . 1.393(3) ?
  C21 H21 .  .9500 ?
  C22 C23 . 1.371(4) ?
  C22 H22 .  .9500 ?
  C23 C24 . 1.396(4) ?
  C23 H23 .  .9500 ?
  C24 C25 . 1.385(4) ?
  C24 H24 .  .9500 ?
  C25 H25 .  .9500 ?
  C26 C31 . 1.391(3) ?
  C26 C27 . 1.398(3) ?
  C26 P4 . 1.803(2) ?
  C27 C28 . 1.390(3) ?
  C27 H27 .  .9500 ?
  C28 C29 . 1.378(4) ?
  C28 H28 .  .9500 ?
  C29 C30 . 1.383(4) ?
  C29 H29 .  .9500 ?
  C30 C31 . 1.381(3) ?
  C30 H30 .  .9500 ?
  C31 H31 .  .9500 ?
  C32 N10 . 1.471(3) ?
  C32 C33 . 1.519(4) ?
  C32 H32A .  .9900 ?
  C32 H32B .  .9900 ?
  C33 C34 . 1.514(4) ?
  C33 H33A .  .9900 ?
  C33 H33B .  .9900 ?
  C34 N11 . 1.475(3) ?
  C34 H34A .  .9900 ?
  C34 H34B .  .9900 ?
  C35 N11 . 1.476(3) ?
  C35 C36 . 1.474(4) ?
  C35 C36' . 1.6000(11) ?
  C35 H35A .  .9900 ?
  C35 H35B .  .9900 ?
  C36 C37 . 1.483(5) ?
  C36 H36A .  .9900 ?
  C36 H36B .  .9900 ?
  C36' C37 . 1.279(6) ?
  C36' H36C .  .9900 ?
  C36' H36D .  .9900 ?
  C37 C38 . 1.540(4) ?
  C37 H37A .  .9900 ?
  C37 H37B .  .9900 ?
  C38 N12 . 1.466(3) ?
  C38 H38A .  .9900 ?
  C38 H38B .  .9900 ?
  N7 P5 . 1.601(2) ?
  N7 P4 . 1.614(2) ?
  N8 P6 . 1.577(2) ?
  N8 P5 . 1.612(2) ?
  N9 P6 . 1.599(2) ?
  N9 P4 . 1.616(2) ?
  N10 P5 . 1.6582(15) ?
  N10 H10N .  .9597(10) ?
  N11 P5 . 1.657(2) ?
  N12 P6 . 1.643(2) ?
  N12 H12N .  .73(3) ?
  P6 Cl2 . 2.0440(10) ?
  C39 C44 . 1.395(4) ?
  C39 C40 . 1.399(4) ?
  C39 P7 . 1.799(2) ?
  C40 C41 . 1.389(4) ?
  C40 H40 .  .9500 ?
  C41 C42 . 1.380(4) ?
  C41 H41 .  .9500 ?
  C42 C43 . 1.380(4) ?
  C42 H42 .  .9500 ?
  C43 C44 . 1.376(4) ?
  C43 H43 .  .9500 ?
  C44 H44 .  .9500 ?
  C45 C50 . 1.382(4) ?
  C45 C46 . 1.390(4) ?
  C45 P7 . 1.805(3) ?
  C46 C47 . 1.388(4) ?
  C46 H46 .  .9500 ?
  C47 C48 . 1.390(4) ?
  C47 H47 .  .9500 ?
  C48 C49 . 1.349(4) ?
  C48 H48 .  .9500 ?
  C49 C50 . 1.385(4) ?
  C49 H49 .  .9500 ?
  C50 H50 .  .9500 ?
  C51 N16 . 1.459(3) ?
  C51 C52 . 1.509(4) ?
  C51 H51A .  .9900 ?
  C51 H51B .  .9900 ?
  C52 C53 . 1.499(4) ?
  C52 H52A .  .9900 ?
  C52 H52B .  .9900 ?
  C53 N17 . 1.462(3) ?
  C53 H53A .  .9900 ?
  C53 H53B .  .9900 ?
  C54 N17 . 1.476(3) ?
  C54 C55 . 1.540(3) ?
  C54 H54A .  .9900 ?
  C54 H54B .  .9900 ?
  C55 C56 . 1.521(4) ?
  C55 H55A .  .9900 ?
  C55 H55B .  .9900 ?
  C56 C57 . 1.521(4) ?
  C56 H56A .  .9900 ?
  C56 H56B .  .9900 ?
  C57 N18 . 1.464(3) ?
  C57 H57A .  .9900 ?
  C57 H57B .  .9900 ?
  N13 P7 . 1.599(2) ?
  N13 P8 . 1.617(2) ?
  N14 P9 . 1.570(2) ?
  N14 P8 . 1.606(2) ?
  N15 P9 . 1.587(2) ?
  N15 P7 . 1.611(2) ?
  N16 P8 . 1.634(2) ?
  N16 H16N .  .80(2) ?
  N17 P8 . 1.657(2) ?
  N18 P9 . 1.618(2) ?
  N18 H18N .  .76(2) ?
  P9 Cl3 . 2.0783(10) ?