#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012489.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_2012489
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o80
_journal_page_last  o83
_publ_section_title
;
6-Propylamino-2,6-propylepimino-2,4,4,8,8-pentakis(pyrrolidin-1-yl)-
1,3,5,7,2\l^5^,4\l^5^,6\l^5^,8\l^5^-tetraazatetraphosphorocine
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  "I\,s\?iklan, Muhammed"
  "K\?il\?i\,c, Zeynel"
_chemical_formula_moiety  'C26 H55 N11 P4'
_chemical_formula_sum  'C26 H55 N11 P4'
_chemical_formula_weight  645.69
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  11.405(11)
_cell_length_b  21.545(5)
_cell_length_c  28.893(16)
_cell_angle_alpha  90
_cell_angle_beta  97.73(6)
_cell_angle_gamma  90
_cell_volume  7035(8)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.219
_diffrn_ambient_temperature  293(2)
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
  N1  .34480(17)  .69852(9)  .77243(7)  .0460(5) Uani d . 1 . . N
  P2  .46948(6)  .73132(3)  .77090(2)  .04268(17) Uani d . 1 A . P
  N3  .49642(18)  .79747(9)  .79428(7)  .0462(5) Uani d . 1 . . N
  P4  .45722(6)  .85951(3)  .76682(2)  .04607(18) Uani d . 1 B . P
  N5  .38771(19)  .85162(10)  .71588(7)  .0545(6) Uani d . 1 . . N
  P6  .37071(6)  .78798(3)  .68834(2)  .04692(18) Uani d . 1 . . P
  N7  .24979(17)  .74987(10)  .69000(7)  .0492(5) Uani d . 1 . . N
  P8  .22970(6)  .71821(3)  .73847(2)  .04611(18) Uani d . 1 C . P
  N9  .48496(17)  .74131(9)  .71314(7)  .0454(5) Uani d . 1 . . N
  N10  .56986(19)  .68315(10)  .79493(8)  .0541(6) Uani d . 1 . . N
  C1A  .5518(3)  .61740(14)  .80311(13)  .0835(10) Uani d PD  .207(17) A 1 C
  H1AA  .5077  .5975  .7761  .100 Uiso calc PR  .207(17) A 1 H
  H1AB  .5115  .6107  .8302  .100 Uiso calc PR  .207(17) A 1 H
  C2A  .6769(16)  .5951(15)  .8114(16)  .110(3) Uani d PD  .207(17) A 1 C
  H2AA  .7026  .5835  .7819  .132 Uiso calc PR  .207(17) A 1 H
  H2AB  .6822  .5588  .8314  .132 Uiso calc PR  .207(17) A 1 H
  C3A  .756(4)  .6455(11)  .834(2)  .095(2) Uani d PD  .207(17) A 1 C
  H3AA  .7606  .6444  .8680  .114 Uiso calc PR  .207(17) A 1 H
  H3AB  .8352  .6430  .8255  .114 Uiso calc PR  .207(17) A 1 H
  C4A  .6908(3)  .70195(15)  .81377(11)  .0749(9) Uani d PD  .207(17) A 1 C
  H4AA  .6886  .7334  .8377  .090 Uiso calc PR  .207(17) A 1 H
  H4AB  .7307  .7192  .7891  .090 Uiso calc PR  .207(17) A 1 H
  C1B  .5518(3)  .61740(14)  .80311(13)  .0835(10) Uani d P  .793(17) A 2 C
  H1BA  .5476  .5943  .7741  .100 Uiso calc PR  .793(17) A 2 H
  H1BB  .4791  .6109  .8164  .100 Uiso calc PR  .793(17) A 2 H
  C2B  .6551(7)  .5974(3)  .8362(4)  .110(3) Uani d PD  .793(17) A 2 C
  H2BA  .6752  .5544  .8309  .132 Uiso calc PR  .793(17) A 2 H
  H2BB  .6401  .6020  .8683  .132 Uiso calc PR  .793(17) A 2 H
  C3B  .7519(11)  .6406(4)  .8254(5)  .095(2) Uani d PD  .793(17) A 2 C
  H3BA  .7883  .6254  .7992  .114 Uiso calc PR  .793(17) A 2 H
  H3BB  .8124  .6448  .8522  .114 Uiso calc PR  .793(17) A 2 H
  C4B  .6908(3)  .70195(15)  .81377(11)  .0749(9) Uani d P  .793(17) A 2 C
  H4BA  .6912  .7275  .8414  .090 Uiso calc PR  .793(17) A 2 H
  H4BB  .7282  .7246  .7907  .090 Uiso calc PR  .793(17) A 2 H
  N11  .37450(19)  .90347(10)  .79559(8)  .0591(6) Uani d . 1 . . N
  C5A  .2665(3)  .93496(18)  .77607(12)  .0900(11) Uani d PD  .825(17) B 1 C
  H5AA  .2022  .9057  .7681  .108 Uiso calc PR  .825(17) B 1 H
  H5AB  .2780  .9586  .7485  .108 Uiso calc PR  .825(17) B 1 H
  C6A  .2428(10)  .9775(5)  .8160(2)  .142(3) Uani d PD  .825(17) B 1 C
  H6AA  .2724 1.0189  .8113  .170 Uiso calc PR  .825(17) B 1 H
  H6AB  .1585  .9802  .8175  .170 Uiso calc PR  .825(17) B 1 H
  C7A  .3051(7)  .9504(5)  .8604(2)  .104(3) Uani d PD  .825(17) B 1 C
  H7AA  .3267  .9823  .8837  .125 Uiso calc PR  .825(17) B 1 H
  H7AB  .2569  .9193  .8731  .125 Uiso calc PR  .825(17) B 1 H
  C8A  .4122(3)  .92202(16)  .84414(11)  .0783(10) Uani d PD  .825(17) B 1 C
  H8AA  .4763  .9519  .8459  .094 Uiso calc PR  .825(17) B 1 H
  H8AB  .4387  .8863  .8631  .094 Uiso calc PR  .825(17) B 1 H
  C5B  .2665(3)  .93496(18)  .77607(12)  .0900(11) Uani d P  .175(17) B 2 C
  H5BA  .2109  .9071  .7583  .108 Uiso calc PR  .175(17) B 2 H
  H5BB  .2820  .9702  .7569  .108 Uiso calc PR  .175(17) B 2 H
  C6B  .226(4)  .955(2)  .8212(11)  .142(3) Uani d PD  .175(17) B 2 C
  H6BA  .1658  .9868  .8162  .170 Uiso calc PR  .175(17) B 2 H
  H6BB  .1947  .9197  .8370  .170 Uiso calc PR  .175(17) B 2 H
  C7B  .338(3)  .9786(15)  .8478(15)  .104(3) Uani d PD  .175(17) B 2 C
  H7BA  .3683 1.0144  .8328  .125 Uiso calc PR  .175(17) B 2 H
  H7BB  .3294  .9885  .8799  .125 Uiso calc PR  .175(17) B 2 H
  C8B  .4122(3)  .92202(16)  .84414(11)  .0783(10) Uani d P  .175(17) B 2 C
  H8BA  .4960  .9317  .8495  .094 Uiso calc PR  .175(17) B 2 H
  H8BB  .3949  .8901  .8659  .094 Uiso calc PR  .175(17) B 2 H
  N12  .5785(2)  .90199(10)  .76797(8)  .0614(6) Uani d . 1 . . N
  C9A  .6850(3)  .87427(17)  .75484(13)  .0853(10) Uani d PD  .202(16) B 1 C
  H9AA  .6694  .8330  .7420  .102 Uiso calc PR  .202(16) B 1 H
  H9AB  .7468  .8718  .7814  .102 Uiso calc PR  .202(16) B 1 H
  C10A  .719(4)  .9188(16)  .7180(12)  .144(4) Uani d PD  .202(16) B 1 C
  H10A  .8016  .9156  .7140  .173 Uiso calc PR  .202(16) B 1 H
  H10B  .6694  .9140  .6882  .173 Uiso calc PR  .202(16) B 1 H
  C11A  .692(2)  .978(2)  .743(2)  .190(5) Uani d PD  .202(16) B 1 C
  H11A  .7419  .9821  .7727  .228 Uiso calc PR  .202(16) B 1 H
  H11B  .6990 1.0142  .7240  .228 Uiso calc PR  .202(16) B 1 H
  C12A  .5671(3)  .96528(16)  .74929(14)  .0962(12) Uani d PD  .202(16) B 1 C
  H12A  .5391  .9939  .7713  .115 Uiso calc PR  .202(16) B 1 H
  H12B  .5150  .9669  .7199  .115 Uiso calc PR  .202(16) B 1 H
  C9B  .6850(3)  .87427(17)  .75484(13)  .0853(10) Uani d P  .798(16) B 2 C
  H9BA  .6668  .8484  .7273  .102 Uiso calc PR  .798(16) B 2 H
  H9BB  .7249  .8493  .7801  .102 Uiso calc PR  .798(16) B 2 H
  C10B  .7600(7)  .9292(4)  .7449(5)  .144(4) Uani d PD  .798(16) B 2 C
  H10C  .8137  .9185  .7228  .173 Uiso calc PR  .798(16) B 2 H
  H10D  .8053  .9449  .7733  .173 Uiso calc PR  .798(16) B 2 H
  C11B  .6674(7)  .9762(6)  .7240(5)  .190(5) Uani d PD  .798(16) B 2 C
  H11C  .6967 1.0183  .7289  .228 Uiso calc PR  .798(16) B 2 H
  H11D  .6458  .9692  .6908  .228 Uiso calc PR  .798(16) B 2 H
  C12B  .5671(3)  .96528(16)  .74929(14)  .0962(12) Uani d P  .798(16) B 2 C
  H12C  .4935  .9697  .7284  .115 Uiso calc PR  .798(16) B 2 H
  H12D  .5674  .9950  .7745  .115 Uiso calc PR  .798(16) B 2 H
  N13  .3827(2)  .79886(13)  .63406(8)  .0620(7) Uani d . 1 . . N
  H13  .339(2)  .7788(11)  .6153(9)  .045(8) Uiso d . 1 . . H
  N14  .1404(2)  .65953(11)  .72376(7)  .0608(6) Uani d . 1 . . N
  C13A  .1425(3)  .62096(17)  .68396(12)  .0908(11) Uani d PD  .37(3) C 1 C
  H13A  .2112  .5940  .6880  .109 Uiso calc PR  .37(3) C 1 H
  H13B  .1442  .6458  .6560  .109 Uiso calc PR  .37(3) C 1 H
  C14A  .030(3)  .5835(19)  .6807(13)  .108(5) Uani d PD  .37(3) C 1 C
  H14A  -.0396  .6076  .6685  .130 Uiso calc PR  .37(3) C 1 H
  H14B  .0332  .5459  .6624  .130 Uiso calc PR  .37(3) C 1 H
  C15A  .034(3)  .5703(14)  .7316(12)  .101(4) Uani d PD  .37(3) C 1 C
  H15A  .0816  .5334  .7396  .121 Uiso calc PR  .37(3) C 1 H
  H15B  -.0448  .5628  .7391  .121 Uiso calc PR  .37(3) C 1 H
  C16A  .0879(3)  .62429(17)  .75916(11)  .0870(11) Uani d PD  .37(3) C 1 C
  H16A  .0282  .6484  .7720  .104 Uiso calc PR  .37(3) C 1 H
  H16B  .1476  .6110  .7843  .104 Uiso calc PR  .37(3) C 1 H
  C13B  .1425(3)  .62096(17)  .68396(12)  .0908(11) Uani d P  .63(3) C 2 C
  H13C  .2209  .6038  .6833  .109 Uiso calc PR  .63(3) C 2 H
  H13D  .1199  .6443  .6554  .109 Uiso calc PR  .63(3) C 2 H
  C14B  .0545(13)  .5700(8)  .6888(8)  .108(5) Uani d PD  .63(3) C 2 C
  H14C  -.0096  .5719  .6631  .130 Uiso calc PR  .63(3) C 2 H
  H14D  .0926  .5299  .6881  .130 Uiso calc PR  .63(3) C 2 H
  C15B  .0073(17)  .5782(9)  .7338(7)  .101(4) Uani d PD  .63(3) C 2 C
  H15C  -.0733  .5937  .7288  .121 Uiso calc PR  .63(3) C 2 H
  H15D  .0090  .5394  .7509  .121 Uiso calc PR  .63(3) C 2 H
  C16B  .0879(3)  .62429(17)  .75916(11)  .0870(11) Uani d P  .63(3) C 2 C
  H16C  .0445  .6517  .7773  .104 Uiso calc PR  .63(3) C 2 H
  H16D  .1491  .6036  .7802  .104 Uiso calc PR  .63(3) C 2 H
  N15  .15265(19)  .76191(11)  .76978(7)  .0595(6) Uani d . 1 . . N
  C17A  .0354(3)  .7854(2)  .75284(12)  .0947(12) Uani d PD  .509(12) C 1 C
  H17A  -.0075  .7573  .7304  .114 Uiso calc PR  .509(12) C 1 H
  H17B  .0390  .8261  .7388  .114 Uiso calc PR  .509(12) C 1 H
  C18A  -.0197(12)  .7881(8)  .7980(4)  .098(3) Uani d PD  .509(12) C 1 C
  H18A  -.0854  .8170  .7953  .118 Uiso calc PR  .509(12) C 1 H
  H18B  -.0475  .7475  .8061  .118 Uiso calc PR  .509(12) C 1 H
  C19A  .0802(13)  .8100(12)  .8336(7)  .104(3) Uani d PD  .509(12) C 1 C
  H19A  .0921  .8544  .8315  .125 Uiso calc PR  .509(12) C 1 H
  H19B  .0666  .7995  .8651  .125 Uiso calc PR  .509(12) C 1 H
  C20A  .1821(3)  .77473(15)  .81960(9)  .0643(8) Uani d PD  .509(12) C 1 C
  H20A  .2541  .7991  .8254  .077 Uiso calc PR  .509(12) C 1 H
  H20B  .1936  .7363  .8371  .077 Uiso calc PR  .509(12) C 1 H
  C17B  .0354(3)  .7854(2)  .75284(12)  .0947(12) Uani d P  .491(12) C 2 C
  H17C  -.0192  .7513  .7449  .114 Uiso calc PR  .491(12) C 2 H
  H17D  .0376  .8107  .7252  .114 Uiso calc PR  .491(12) C 2 H
  C18B  -.0026(13)  .8233(7)  .7915(5)  .098(3) Uani d PD  .491(12) C 2 C
  H18C  -.0863  .8178  .7933  .118 Uiso calc PR  .491(12) C 2 H
  H18D  .0129  .8671  .7871  .118 Uiso calc PR  .491(12) C 2 H
  C19B  .0708(14)  .7990(12)  .8345(7)  .104(3) Uani d PD  .491(12) C 2 C
  H19C  .0882  .8318  .8573  .125 Uiso calc PR  .491(12) C 2 H
  H19D  .0291  .7661  .8483  .125 Uiso calc PR  .491(12) C 2 H
  C20B  .1821(3)  .77473(15)  .81960(9)  .0643(8) Uani d P  .491(12) C 2 C
  H20C  .2448  .8053  .8250  .077 Uiso calc PR  .491(12) C 2 H
  H20D  .2074  .7372  .8366  .077 Uiso calc PR  .491(12) C 2 H
  C21  .5032(3)  .68387(14)  .68630(10)  .0651(8) Uani d . 1 . . C
  H21A  .4743  .6487  .7024  .078 Uiso calc R 1 . . H
  H21B  .4559  .6868  .6559  .078 Uiso calc R 1 . . H
  C22  .6262(4)  .6719(3)  .6796(2)  .158(2) Uani d . 1 . . C
  H22A  .6669  .6586  .7097  .190 Uiso calc R 1 . . H
  H22B  .6250  .6364  .6589  .190 Uiso calc R 1 . . H
  C23  .6976(5)  .7164(3)  .6626(2)  .186(3) Uani d . 1 . . C
  H23A  .7745  .6990  .6609  .278 Uiso calc R 1 . . H
  H23B  .7051  .7515  .6832  .278 Uiso calc R 1 . . H
  H23C  .6627  .7292  .6321  .278 Uiso calc R 1 . . H
  C24  .4600(3)  .84573(17)  .61711(11)  .0813(10) Uani d . 1 . . C
  H24A  .5143  .8608  .6435  .098 Uiso calc R 1 . . H
  H24B  .5069  .8259  .5957  .098 Uiso calc R 1 . . H
  C25  .4006(4)  .8977(2)  .59405(17)  .1232(16) Uani d . 1 . . C
  H25A  .3581  .9198  .6159  .148 Uiso calc R 1 . . H
  H25B  .3432  .8831  .5686  .148 Uiso calc R 1 . . H
  C26  .4864(5)  .9422(2)  .57486(19)  .163(2) Uani d . 1 . . C
  H26A  .4432  .9765  .5597  .245 Uiso calc R 1 . . H
  H26B  .5275  .9207  .5527  .245 Uiso calc R 1 . . H
  H26C  .5426  .9573  .6001  .245 Uiso calc R 1 . . H
  N1'  .01902(18)  .73300(9)  .93977(7)  .0473(5) Uani d . 1 . . N
  P2'  .03272(6)  .79705(3)  .96671(2)  .03945(16) Uani d . 1 . . P
  N3'  .15650(17)  .83197(10)  .97359(7)  .0474(5) Uani d . 1 . . N
  P4'  .26129(6)  .81276(3) 1.01283(2)  .04435(17) Uani d . 1 D . P
  N5'  .22810(17)  .76900(10) 1.05396(7)  .0458(5) Uani d . 1 . . N
  P6'  .10374(6)  .73303(3) 1.04896(2)  .04014(16) Uani d . 1 . . P
  N7'  .09068(18)  .67086(9) 1.01919(6)  .0460(5) Uani d . 1 . . N
  P8'  .04384(6)  .66789(3)  .96510(2)  .04333(17) Uani d . 1 E . P
  N9'  -.00204(16)  .78167(9) 1.02180(6)  .0400(5) Uani d . 1 . . N
  N10'  -.06239(18)  .84547(9)  .93969(7)  .0476(5) Uani d . 1 . . N
  C27  -.1737(2)  .82553(13)  .91193(10)  .0594(7) Uani d D 1 . . C
  H27A  -.2234  .8037  .9313  .071 Uiso calc R 1 . . H
  H27B  -.1583  .7985  .8866  .071 Uiso calc R 1 . . H
  C28  -.2315(3)  .88441(17)  .89340(13)  .0906(11) Uani d D 1 . . C
  H28A  -.2758  .8781  .8627  .109 Uiso calc R 1 . . H
  H28B  -.2845  .9003  .9142  .109 Uiso calc R 1 . . H
  C29  -.1307(3)  .92750(17)  .89111(13)  .0949(12) Uani d D 1 . . C
  H29A  -.1562  .9704  .8922  .114 Uiso calc R 1 . . H
  H29B  -.0957  .9210  .8627  .114 Uiso calc R 1 . . H
  C30  -.0443(3)  .91176(13)  .93338(11)  .0724(9) Uani d D 1 . . C
  H30A  .0363  .9203  .9280  .087 Uiso calc R 1 . . H
  H30B  -.0611  .9351  .9604  .087 Uiso calc R 1 . . H
  N11'  .36406(18)  .78368(11)  .98481(7)  .0565(6) Uani d . 1 . . N
  C31A  .3589(3)  .77980(17)  .93453(10)  .0800(10) Uani d PD  .427(12) D 1 C
  H31A  .3309  .8184  .9197  .096 Uiso calc PR  .427(12) D 1 H
  H31B  .3073  .7463  .9220  .096 Uiso calc PR  .427(12) D 1 H
  C32A  .4855(13)  .7672(14)  .9274(8)  .123(3) Uani d PD  .427(12) D 1 C
  H32A  .4885  .7407  .9004  .147 Uiso calc PR  .427(12) D 1 H
  H32B  .5266  .8056  .9228  .147 Uiso calc PR  .427(12) D 1 H
  C33A  .5400(14)  .7354(8)  .9711(5)  .098(3) Uani d PD  .427(12) D 1 C
  H33A  .5233  .6912  .9700  .117 Uiso calc PR  .427(12) D 1 H
  H33B  .6250  .7416  .9764  .117 Uiso calc PR  .427(12) D 1 H
  C34A  .4813(3)  .76650(19) 1.00769(12)  .0882(11) Uani d PD  .427(12) D 1 C
  H34A  .4754  .7385 1.0336  .106 Uiso calc PR  .427(12) D 1 H
  H34B  .5254  .8030 1.0194  .106 Uiso calc PR  .427(12) D 1 H
  C31B  .3589(3)  .77980(17)  .93453(10)  .0800(10) Uani d P  .573(12) D 2 C
  H31C  .3470  .8205  .9203  .096 Uiso calc PR  .573(12) D 2 H
  H31D  .2952  .7527  .9213  .096 Uiso calc PR  .573(12) D 2 H
  C32B  .4781(9)  .7534(10)  .9270(6)  .123(3) Uani d PD  .573(12) D 2 C
  H32C  .4750  .7085  .9245  .147 Uiso calc PR  .573(12) D 2 H
  H32D  .5042  .7704  .8990  .147 Uiso calc PR  .573(12) D 2 H
  C33B  .5583(9)  .7733(7)  .9698(4)  .098(3) Uani d PD  .573(12) D 2 C
  H33C  .5837  .8160  .9671  .117 Uiso calc PR  .573(12) D 2 H
  H33D  .6274  .7468  .9754  .117 Uiso calc PR  .573(12) D 2 H
  C34B  .4813(3)  .76650(19) 1.00769(12)  .0882(11) Uani d P  .573(12) D 2 C
  H34C  .4822  .7241 1.0190  .106 Uiso calc PR  .573(12) D 2 H
  H34D  .5070  .7940 1.0337  .106 Uiso calc PR  .573(12) D 2 H
  N12'  .3279(2)  .87301(11) 1.03988(7)  .0607(6) Uani d . 1 . . N
  C35  .3787(3)  .92183(16) 1.01382(12)  .0916(11) Uani d D 1 D . C
  H35A  .3221  .9357  .9878  .110 Uiso calc R 1 . . H
  H35B  .4492  .9071 1.0019  .110 Uiso calc R 1 . . H
  C36  .4085(5)  .97335(19) 1.04831(15)  .1216(15) Uani d D 1 . . C
  H36A  .4913  .9846 1.0498  .146 Uiso calc R 1 D . H
  H36B  .3607 1.0097 1.0391  .146 Uiso calc R 1 . . H
  C37  .3834(3)  .95028(16) 1.09453(13)  .0853(10) Uani d D 1 D . C
  H37A  .3518  .9831 1.1122  .102 Uiso calc R 1 . . H
  H37B  .4545  .9339 1.1126  .102 Uiso calc R 1 . . H
  C38  .2934(3)  .89998(15) 1.08238(10)  .0711(9) Uani d D 1 D . C
  H38A  .2968  .8693 1.1071  .085 Uiso calc R 1 . . H
  H38B  .2140  .9170 1.0767  .085 Uiso calc R 1 . . H
  N13'  .0751(2)  .72003(12) 1.10119(9)  .0528(7) Uani d . 1 . . N
  H13'  .114(2)  .7277(12) 1.1205(9)  .043(9) Uiso d . 1 . . H
  N14'  .1396(2)  .62516(10)  .94170(7)  .0575(6) Uani d . 1 . . N
  C39A  .2613(3)  .61582(16)  .96217(11)  .0769(9) Uani d PD  .674(16) E 1 C
  H39A  .2650  .5964  .9926  .092 Uiso calc PR  .674(16) E 1 H
  H39B  .3032  .6551  .9656  .092 Uiso calc PR  .674(16) E 1 H
  C40A  .3142(10)  .5738(6)  .9286(3)  .109(3) Uani d PD  .674(16) E 1 C
  H40A  .3001  .5305  .9349  .131 Uiso calc PR  .674(16) E 1 H
  H40B  .3986  .5807  .9298  .131 Uiso calc PR  .674(16) E 1 H
  C41A  .2470(9)  .5938(7)  .8812(3)  .110(4) Uani d PD  .674(16) E 1 C
  H41A  .2858  .6289  .8686  .132 Uiso calc PR  .674(16) E 1 H
  H41B  .2428  .5599  .8589  .132 Uiso calc PR  .674(16) E 1 H
  C42A  .1240(3)  .61166(16)  .89130(10)  .0843(11) Uani d PD  .674(16) E 1 C
  H42A  .0951  .6479  .8734  .101 Uiso calc PR  .674(16) E 1 H
  H42B  .0687  .5778  .8839  .101 Uiso calc PR  .674(16) E 1 H
  C39B  .2613(3)  .61582(16)  .96217(11)  .0769(9) Uani d P  .326(16) E 2 C
  H39C  .2685  .5818  .9844  .092 Uiso calc PR  .326(16) E 2 H
  H39D  .2947  .6531  .9774  .092 Uiso calc PR  .326(16) E 2 H
  C40B  .319(2)  .6003(10)  .9193(6)  .109(3) Uani d PD  .326(16) E 2 C
  H40C  .3429  .6377  .9044  .131 Uiso calc PR  .326(16) E 2 H
  H40D  .3879  .5741  .9273  .131 Uiso calc PR  .326(16) E 2 H
  C41B  .2234(17)  .5664(10)  .8879(10)  .110(4) Uani d PD  .326(16) E 2 C
  H41C  .2418  .5625  .8562  .132 Uiso calc PR  .326(16) E 2 H
  H41D  .2071  .5258  .9000  .132 Uiso calc PR  .326(16) E 2 H
  C42B  .1240(3)  .61166(16)  .89130(10)  .0843(11) Uani d P  .326(16) E 2 C
  H42C  .1326  .6488  .8731  .101 Uiso calc PR  .326(16) E 2 H
  H42D  .0475  .5930  .8811  .101 Uiso calc PR  .326(16) E 2 H
  N15'  -.0785(2)  .62664(10)  .95272(8)  .0564(6) Uani d . 1 . . N
  C43A  -.0746(4)  .56145(16)  .96743(14)  .0973(12) Uani d PD  .290(13) E 1 C
  H43A  .0008  .5512  .9855  .117 Uiso calc PR  .290(13) E 1 H
  H43B  -.0889  .5337  .9408  .117 Uiso calc PR  .290(13) E 1 H
  C44A  -.1734(19)  .5588(10)  .9968(10)  .148(4) Uani d PD  .290(13) E 1 C
  H44A  -.1434  .5686 1.0290  .178 Uiso calc PR  .290(13) E 1 H
  H44B  -.2065  .5173  .9959  .178 Uiso calc PR  .290(13) E 1 H
  C45A  -.268(2)  .6047(15)  .978(2)  .154(2) Uani d PD  .290(13) E 1 C
  H45A  -.3121  .6191 1.0027  .184 Uiso calc PR  .290(13) E 1 H
  H45B  -.3215  .5878  .9527  .184 Uiso calc PR  .290(13) E 1 H
  C46A  -.1903(3)  .65497(16)  .96260(11)  .0781(9) Uani d PD  .290(13) E 1 C
  H46A  -.2302  .6748  .9347  .094 Uiso calc PR  .290(13) E 1 H
  H46B  -.1743  .6862  .9868  .094 Uiso calc PR  .290(13) E 1 H
  C43B  -.0746(4)  .56145(16)  .96743(14)  .0973(12) Uani d P  .710(13) E 2 C
  H43C  -.0348  .5574  .9991  .117 Uiso calc PR  .710(13) E 2 H
  H43D  -.0329  .5365  .9469  .117 Uiso calc PR  .710(13) E 2 H
  C44B  -.1993(7)  .5416(4)  .9645(5)  .148(4) Uani d PD  .710(13) E 2 C
  H44C  -.2084  .5081  .9862  .178 Uiso calc PR  .710(13) E 2 H
  H44D  -.2304  .5286  .9331  .178 Uiso calc PR  .710(13) E 2 H
  C45B  -.2584(11)  .6001(6)  .9781(9)  .154(2) Uani d PD  .710(13) E 2 C
  H45C  -.2584  .6013 1.0117  .184 Uiso calc PR  .710(13) E 2 H
  H45D  -.3398  .6014  .9631  .184 Uiso calc PR  .710(13) E 2 H
  C46B  -.1903(3)  .65497(16)  .96260(11)  .0781(9) Uani d P  .710(13) E 2 C
  H46C  -.2324  .6742  .9349  .094 Uiso calc PR  .710(13) E 2 H
  H46D  -.1761  .6858  .9872  .094 Uiso calc PR  .710(13) E 2 H
  C47  -.0327(2)  .83818(12) 1.04840(9)  .0521(7) Uani d . 1 . . C
  H47A  .0009  .8341 1.0809  .063 Uiso calc R 1 . . H
  H47B  .0016  .8747 1.0359  .063 Uiso calc R 1 . . H
  C48  -.1641(3)  .84632(17) 1.04517(12)  .0828(10) Uani d . 1 . . C
  H48A  -.1973  .8109 1.0595  .099 Uiso calc R 1 . . H
  H48B  -.1978  .8472 1.0125  .099 Uiso calc R 1 . . H
  C49  -.1988(4)  .9046(2) 1.06846(15)  .1306(17) Uani d . 1 . . C
  H49A  -.2835  .9074 1.0653  .196 Uiso calc R 1 . . H
  H49B  -.1678  .9399 1.0540  .196 Uiso calc R 1 . . H
  H49C  -.1673  .9036 1.1010  .196 Uiso calc R 1 . . H
  C50  -.0032(3)  .67237(17) 1.11358(10)  .0812(10) Uani d . 1 . . C
  H50A  -.0609  .6630 1.0867  .097 Uiso calc R 1 . . H
  H50B  -.0456  .6878 1.1382  .097 Uiso calc R 1 . . H
  C51  .0622(5)  .6123(2) 1.13033(19)  .150(2) Uani d . 1 . . C
  H51A  .0998  .5961 1.1047  .180 Uiso calc R 1 . . H
  H51B  .1247  .6231 1.1552  .180 Uiso calc R 1 . . H
  C52  -.0063(8)  .5631(3) 1.1470(2)  .248(4) Uani d . 1 . . C
  H52A  .0443  .5285 1.1564  .372 Uiso calc R 1 . . H
  H52B  -.0670  .5504 1.1226  .372 Uiso calc R 1 . . H
  H52C  -.0421  .5776 1.1733  .372 Uiso calc R 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
  N1  .0378(12)  .0547(13)  .0446(12)  -.0050(10)  .0020(10)  .0022(10)
  P2  .0359(4)  .0454(4)  .0456(4)  -.0001(3)  .0015(3)  -.0021(3)
  N3  .0448(12)  .0454(12)  .0456(12)  .0029(10)  -.0039(10)  -.0026(10)
  P4  .0431(4)  .0459(4)  .0472(4)  -.0010(3)  -.0013(3)  -.0031(3)
  N5  .0550(14)  .0540(14)  .0506(13)  .0023(11)  -.0075(11)  .0002(11)
  P6  .0414(4)  .0618(5)  .0371(4)  -.0090(3)  .0033(3)  -.0010(3)
  N7  .0359(12)  .0726(15)  .0375(12)  -.0104(10)  -.0006(9)  -.0002(10)
  P8  .0362(4)  .0649(5)  .0369(4)  -.0087(3)  .0036(3)  -.0028(3)
  N9  .0372(12)  .0547(13)  .0448(12)  -.0048(10)  .0078(9)  -.0057(10)
  N10  .0430(13)  .0491(14)  .0670(15)  .0050(11)  -.0045(11)  .0010(11)
  C1A  .084(3)  .0474(19)  .114(3)  .0087(17)  -.008(2)  .0153(18)
  C2A  .109(4)  .084(3)  .130(7)  .020(3)  -.012(4)  .029(5)
  C3A  .063(2)  .109(3)  .107(6)  .024(3)  -.012(3)  .014(3)
  C4A  .0434(18)  .084(2)  .091(2)  .0079(16)  -.0138(16)  -.0026(18)
  C1B  .084(3)  .0474(19)  .114(3)  .0087(17)  -.008(2)  .0153(18)
  C2B  .109(4)  .084(3)  .130(7)  .020(3)  -.012(4)  .029(5)
  C3B  .063(2)  .109(3)  .107(6)  .024(3)  -.012(3)  .014(3)
  C4B  .0434(18)  .084(2)  .091(2)  .0079(16)  -.0138(16)  -.0026(18)
  N11  .0549(15)  .0599(15)  .0591(15)  .0124(12)  -.0048(12)  -.0119(11)
  C5A  .076(2)  .103(3)  .088(2)  .041(2)  -.002(2)  -.002(2)
  C6A  .153(6)  .124(8)  .147(5)  .086(6)  .010(4)  -.031(4)
  C7A  .099(4)  .117(6)  .093(4)  .039(4)  -.002(3)  -.036(4)
  C8A  .079(2)  .082(2)  .071(2)  .0130(19)  .0004(18)  -.0280(18)
  C5B  .076(2)  .103(3)  .088(2)  .041(2)  -.002(2)  -.002(2)
  C6B  .153(6)  .124(8)  .147(5)  .086(6)  .010(4)  -.031(4)
  C7B  .099(4)  .117(6)  .093(4)  .039(4)  -.002(3)  -.036(4)
  C8B  .079(2)  .082(2)  .071(2)  .0130(19)  .0004(18)  -.0280(18)
  N12  .0508(15)  .0535(15)  .0778(16)  -.0061(12)  .0006(12)  .0043(12)
  C9A  .055(2)  .096(3)  .105(3)  -.0126(19)  .0142(19)  .003(2)
  C10A  .086(6)  .153(6)  .202(10)  -.041(4)  .049(6)  .031(6)
  C11A  .114(5)  .179(6)  .275(13)  -.031(5)  .016(6)  .144(8)
  C12A  .090(3)  .061(2)  .135(3)  -.024(2)  .005(2)  .025(2)
  C9B  .055(2)  .096(3)  .105(3)  -.0126(19)  .0142(19)  .003(2)
  C10B  .086(6)  .153(6)  .202(10)  -.041(4)  .049(6)  .031(6)
  C11B  .114(5)  .179(6)  .275(13)  -.031(5)  .016(6)  .144(8)
  C12B  .090(3)  .061(2)  .135(3)  -.024(2)  .005(2)  .025(2)
  N13  .0595(16)  .0892(19)  .0368(13)  -.0288(14)  .0045(12)  -.0014(13)
  N14  .0599(15)  .0846(17)  .0403(12)  -.0295(13)  .0153(11)  -.0125(12)
  C13A  .111(3)  .094(3)  .071(2)  -.034(2)  .025(2)  -.017(2)
  C14A  .142(7)  .103(8)  .081(8)  -.067(6)  .018(6)  -.022(6)
  C15A  .096(8)  .106(5)  .109(3)  -.054(5)  .043(5)  -.017(4)
  C16A  .090(3)  .114(3)  .0588(19)  -.040(2)  .0198(18)  -.0001(19)
  C13B  .111(3)  .094(3)  .071(2)  -.034(2)  .025(2)  -.017(2)
  C14B  .142(7)  .103(8)  .081(8)  -.067(6)  .018(6)  -.022(6)
  C15B  .096(8)  .106(5)  .109(3)  -.054(5)  .043(5)  -.017(4)
  C16B  .090(3)  .114(3)  .0588(19)  -.040(2)  .0198(18)  -.0001(19)
  N15  .0458(13)  .0895(18)  .0416(13)  .0107(12)  -.0002(10)  -.0063(12)
  C17A  .059(2)  .154(4)  .068(2)  .037(2)  -.0042(18)  -.003(2)
  C18A  .060(5)  .117(9)  .121(5)  .024(7)  .025(3)  -.012(7)
  C19A  .095(4)  .158(7)  .065(3)  .031(4)  .032(3)  .000(4)
  C20A  .064(2)  .086(2)  .0437(16)  .0075(16)  .0126(14)  -.0073(15)
  C17B  .059(2)  .154(4)  .068(2)  .037(2)  -.0042(18)  -.003(2)
  C18B  .060(5)  .117(9)  .121(5)  .024(7)  .025(3)  -.012(7)
  C19B  .095(4)  .158(7)  .065(3)  .031(4)  .032(3)  .000(4)
  C20B  .064(2)  .086(2)  .0437(16)  .0075(16)  .0126(14)  -.0073(15)
  C21  .061(2)  .072(2)  .0642(18)  .0003(16)  .0167(15)  -.0208(15)
  C22  .110(4)  .144(4)  .239(6)  -.015(3)  .091(4)  -.098(4)
  C23  .117(4)  .186(6)  .277(8)  -.027(4)  .108(5)  -.080(5)
  C24  .083(2)  .106(3)  .0560(19)  -.036(2)  .0153(17)  .0018(19)
  C25  .106(3)  .117(3)  .140(4)  -.019(3)  -.004(3)  .051(3)
  C26  .146(4)  .150(4)  .196(5)  -.047(4)  .030(4)  .082(4)
  N1'  .0573(14)  .0454(12)  .0396(11)  .0058(10)  .0078(10)  -.0010(10)
  P2'  .0365(4)  .0450(4)  .0373(3)  .0056(3)  .0067(3)  .0023(3)
  N3'  .0363(12)  .0565(14)  .0498(12)  -.0023(10)  .0078(10)  .0072(10)
  P4'  .0347(4)  .0568(4)  .0425(4)  -.0026(3)  .0088(3)  .0002(3)
  N5'  .0322(11)  .0627(14)  .0420(12)  -.0033(10)  .0031(9)  .0064(10)
  P6'  .0360(4)  .0508(4)  .0340(3)  -.0001(3)  .0060(3)  .0014(3)
  N7'  .0530(13)  .0466(13)  .0375(11)  .0039(10)  .0028(10)  .0010(9)
  P8'  .0476(4)  .0443(4)  .0380(4)  .0056(3)  .0053(3)  -.0015(3)
  N9'  .0341(11)  .0493(12)  .0374(11)  .0054(9)  .0083(9)  -.0028(9)
  N10'  .0461(13)  .0466(13)  .0488(12)  .0047(10)  .0017(10)  .0037(10)
  C27  .0450(16)  .075(2)  .0560(17)  .0094(15)  .0004(14)  .0062(15)
  C28  .074(3)  .096(3)  .095(3)  .026(2)  -.012(2)  .014(2)
  C29  .091(3)  .088(3)  .107(3)  .034(2)  .018(2)  .040(2)
  C30  .075(2)  .0499(19)  .089(2)  .0102(16)  .0013(18)  .0085(16)
  N11'  .0365(13)  .0901(17)  .0436(13)  .0116(11)  .0083(10)  .0012(11)
  C31A  .073(2)  .120(3)  .0515(18)  .021(2)  .0248(16)  .0046(18)
  C32A  .104(4)  .182(9)  .095(3)  .046(4)  .063(3)  .019(5)
  C33A  .048(4)  .135(10)  .115(4)  .008(6)  .030(3)  -.025(7)
  C34A  .0425(19)  .144(3)  .078(2)  .022(2)  .0081(17)  .011(2)
  C31B  .073(2)  .120(3)  .0515(18)  .021(2)  .0248(16)  .0046(18)
  C32B  .104(4)  .182(9)  .095(3)  .046(4)  .063(3)  .019(5)
  C33B  .048(4)  .135(10)  .115(4)  .008(6)  .030(3)  -.025(7)
  C34B  .0425(19)  .144(3)  .078(2)  .022(2)  .0081(17)  .011(2)
  N12'  .0648(16)  .0673(15)  .0529(14)  -.0220(12)  .0185(12)  -.0076(12)
  C35  .104(3)  .087(3)  .088(2)  -.042(2)  .030(2)  -.003(2)
  C36  .159(4)  .090(3)  .120(3)  -.057(3)  .034(3)  -.016(3)
  C37  .079(2)  .077(2)  .099(3)  -.0183(19)  .010(2)  -.025(2)
  C38  .074(2)  .076(2)  .065(2)  -.0106(17)  .0166(17)  -.0184(16)
  N13'  .0474(15)  .0761(18)  .0350(14)  -.0119(13)  .0058(12)  .0027(12)
  N14'  .0638(16)  .0638(15)  .0441(13)  .0195(12)  .0041(11)  -.0085(11)
  C39A  .055(2)  .091(2)  .086(2)  .0224(17)  .0127(18)  -.0082(19)
  C40A  .114(4)  .099(8)  .119(5)  .064(6)  .032(4)  .002(5)
  C41A  .134(6)  .136(10)  .068(4)  .056(7)  .041(4)  -.002(5)
  C42A  .113(3)  .090(2)  .0519(19)  .030(2)  .0183(18)  -.0128(17)
  C39B  .055(2)  .091(2)  .086(2)  .0224(17)  .0127(18)  -.0082(19)
  C40B  .114(4)  .099(8)  .119(5)  .064(6)  .032(4)  .002(5)
  C41B  .134(6)  .136(10)  .068(4)  .056(7)  .041(4)  -.002(5)
  C42B  .113(3)  .090(2)  .0519(19)  .030(2)  .0183(18)  -.0128(17)
  N15'  .0551(15)  .0478(14)  .0641(15)  -.0022(11)  .0001(12)  -.0020(11)
  C43A  .098(3)  .057(2)  .133(3)  -.023(2)  .002(2)  .012(2)
  C44A  .118(6)  .085(5)  .231(12)  -.045(4)  -.015(6)  .045(7)
  C45A  .098(4)  .164(5)  .206(6)  -.043(4)  .046(4)  .045(5)
  C46A  .0494(19)  .099(3)  .085(2)  -.0122(18)  .0063(17)  -.0032(19)
  C43B  .098(3)  .057(2)  .133(3)  -.023(2)  .002(2)  .012(2)
  C44B  .118(6)  .085(5)  .231(12)  -.045(4)  -.015(6)  .045(7)
  C45B  .098(4)  .164(5)  .206(6)  -.043(4)  .046(4)  .045(5)
  C46B  .0494(19)  .099(3)  .085(2)  -.0122(18)  .0063(17)  -.0032(19)
  C47  .0516(17)  .0558(17)  .0506(16)  .0092(13)  .0132(13)  -.0101(13)
  C48  .059(2)  .103(3)  .090(2)  .0210(19)  .0228(18)  -.023(2)
  C49  .105(3)  .158(4)  .130(3)  .063(3)  .021(3)  -.052(3)
  C50  .095(3)  .104(3)  .0487(18)  -.037(2)  .0240(17)  -.0046(18)
  C51  .221(6)  .089(3)  .158(4)  -.036(4)  .087(4)  .007(3)
  C52  .423(13)  .142(5)  .209(7)  -.080(7)  .153(7)  .015(5)
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
  N1 P8 . 1.587(2) yes
  N1 P2 . 1.594(2) yes
  P2 N3 . 1.589(2) yes
  P2 N10 . 1.630(2) ?
  P2 N9 . 1.715(2) yes
  N3 P4 . 1.588(2) yes
  P4 N5 . 1.584(2) yes
  P4 N11 . 1.640(2) ?
  P4 N12 . 1.655(3) ?
  N5 P6 . 1.584(2) yes
  P6 N13 . 1.610(2) ?
  P6 N7 . 1.611(2) yes
  P6 N9 . 1.724(2) yes
  N7 P8 . 1.602(2) yes
  P8 N15 . 1.640(2) ?
  P8 N14 . 1.643(2) ?
  N9 C21 . 1.490(3) ?
  N10 C1A . 1.455(4) ?
  N10 C4A . 1.470(4) ?
  C1A C2A . 1.494(14) ?
  C2A C3A . 1.505(15) ?
  C3A C4A . 1.505(14) ?
  C2B C3B . 1.509(11) ?
  N11 C5A . 1.452(4) ?
  N11 C8A . 1.466(3) ?
  C5A C6A . 1.526(6) ?
  C6A C7A . 1.497(9) ?
  C7A C8A . 1.497(6) ?
  C6B C7B . 1.496(15) ?
  N12 C9A . 1.448(4) ?
  N12 C12A . 1.466(4) ?
  C9A C10A . 1.520(14) ?
  C10A C11A . 1.511(15) ?
  C11A C12A . 1.480(14) ?
  C10B C11B . 1.527(10) ?
  N13 C24 . 1.468(4) ?
  N14 C13A . 1.421(4) ?
  N14 C16A . 1.465(4) ?
  C13A C14A . 1.512(13) ?
  C14A C15A . 1.493(14) ?
  C15A C16A . 1.493(13) ?
  C14B C15B . 1.484(11) ?
  N15 C17A . 1.451(4) ?
  N15 C20A . 1.460(3) ?
  C17A C18A . 1.524(10) ?
  C18A C19A . 1.505(14) ?
  C19A C20A . 1.489(11) ?
  C18B C19B . 1.496(14) ?
  C21 C22 . 1.464(5) ?
  C22 C23 . 1.390(7) ?
  C24 C25 . 1.427(5) ?
  C25 C26 . 1.526(5) ?
  N1' P2' . 1.582(2) yes
  N1' P8' . 1.590(2) yes
  P2' N3' . 1.588(2) yes
  P2' N10' . 1.627(2) ?
  P2' N9' . 1.724(2) yes
  N3' P4' . 1.588(2) yes
  P4' N5' . 1.602(2) yes
  P4' N11' . 1.636(2) ?
  P4' N12' . 1.647(2) ?
  N5' P6' . 1.606(2) yes
  P6' N7' . 1.588(2) yes
  P6' N13' . 1.611(3) ?
  P6' N9' . 1.707(2) yes
  N7' P8' . 1.583(2) yes
  P8' N14' . 1.642(2) ?
  P8' N15' . 1.652(3) ?
  N9' C47 . 1.506(3) ?
  N10' C30 . 1.458(3) ?
  N10' C27 . 1.472(3) ?
  C27 C28 . 1.495(4) ?
  C28 C29 . 1.486(5) ?
  C29 C30 . 1.501(4) ?
  N11' C31A . 1.448(3) ?
  N11' C34A . 1.458(4) ?
  C31A C32A . 1.511(12) ?
  C32A C33A . 1.498(14) ?
  C33A C34A . 1.485(10) ?
  C32B C33B . 1.498(13) ?
  N12' C35 . 1.458(4) ?
  N12' C38 . 1.460(4) ?
  C35 C36 . 1.500(4) ?
  C36 C37 . 1.488(5) ?
  C37 C38 . 1.502(4) ?
  N13' C50 . 1.437(4) ?
  N14' C39A . 1.448(4) ?
  N14' C42A . 1.472(3) ?
  C39A C40A . 1.511(7) ?
  C40A C41A . 1.538(10) ?
  C41A C42A . 1.521(8) ?
  C40B C41B . 1.510(14) ?
  N15' C43A . 1.466(4) ?
  N15' C46A . 1.477(4) ?
  C43A C44A . 1.501(13) ?
  C44A C45A . 1.504(15) ?
  C45A C46A . 1.505(14) ?
  C44B C45B . 1.506(14) ?
  C47 C48 . 1.500(4) ?
  C48 C49 . 1.502(5) ?
  C50 C51 . 1.539(6) ?
  C51 C52 . 1.438(7) ?