data_2011495
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1351
_journal_page_last  1353
_publ_section_title
;
Tetrakis(diethylamino)phosphonium bromide hemihydrate
;
loop_
_publ_author_name
  'Liu, Yunqi'
  'Fletcher, Michelle O.'
  'Fronczek, Frank R.'
_chemical_formula_moiety  'C16 H40 N4 P + , Br - , 0.5H2 O'
_chemical_formula_sum  'C16 H41 Br N4 O0.5 P'
_chemical_formula_weight  408.4
_chemical_melting_point  412
_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  14.2475(2)
_cell_length_b  14.9756(3)
_cell_length_c  20.7125(5)
_cell_angle_alpha  92.144(2)
_cell_angle_beta  91.799(2)
_cell_angle_gamma  90.246(2)
_cell_volume  4414.0(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  130
_exptl_crystal_density_diffrn  1.229
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
  Br1  .441885(16)  .960335(17)  .121215(14)  .03876(8) Uani d . 1 . . Br
  Br2  .416410(16)  .552451(16)  .612750(15)  .03875(8) Uani d . 1 . . Br
  Br3  .041737(16)  .931885(17)  .678825(14)  .03768(8) Uani d . 1 . . Br
  Br4  .055817(16)  .562574(16)  .163999(14)  .03490(7) Uani d . 1 . . Br
  P1  .71720(4)  .73037(4)  .74630(3)  .02191(14) Uani d . 1 . . P
  P2  .74148(4)  .75833(4)  .24715(3)  .02454(15) Uani d . 1 . . P
  P3  .21208(4)  .73480(4)  .95525(3)  .02184(14) Uani d . 1 . . P
  P4  .22316(4)  .76662(4)  .46884(3)  .02345(15) Uani d . 1 . . P
  O1W  .64136(14)  .96203(14)  .03319(14)  .0462(5) Uani d D 1 . . O
  H1W1  .6258(18)  .9800(18)  -.0008(10)  .040(10) Uiso d D 1 . . H
  H2W1  .5949(16)  .965(2)  .0513(15)  .073(12) Uiso d D 1 . . H
  O2W  .36975(15)  .44743(15)  .46308(14)  .0485(5) Uani d D 1 . . O
  H1W2  .378(2)  .465(2)  .4982(10)  .059(12) Uiso d D 1 . . H
  H2W2  .4194(14)  .448(2)  .4473(15)  .061(11) Uiso d D 1 . . H
  N1  .75389(12)  .79770(12)  .80588(9)  .0246(5) Uani d . 1 . . N
  N2  .67685(11)  .64224(12)  .78105(10)  .0240(5) Uani d . 1 . . N
  N3  .63572(11)  .77663(12)  .70119(9)  .0237(5) Uani d . 1 . . N
  N4  .80090(11)  .70463(12)  .69685(9)  .0235(4) Uani d . 1 . . N
  N5  .70919(12)  .84118(12)  .29533(10)  .0265(5) Uani d . 1 . . N
  N6  .82603(11)  .78767(11)  .20071(9)  .0227(4) Uani d . 1 . . N
  N7  .65565(12)  .72608(12)  .19724(10)  .0267(5) Uani d . 1 . . N
  N8  .77422(13)  .67922(12)  .29534(10)  .0293(5) Uani d . 1 . . N
  N9  .18732(11)  .79858(11)  .89479(10)  .0236(5) Uani d . 1 . . N
  N10  .15641(11)  .63922(11)  .94707(9)  .0213(4) Uani d . 1 . . N
  N11  .18254(12)  .79277(12) 1.01980(10)  .0254(5) Uani d . 1 . . N
  N12  .32350(11)  .70817(12)  .95775(9)  .0236(5) Uani d . 1 . . N
  N13  .32796(12)  .77972(12)  .43991(10)  .0257(5) Uani d . 1 . . N
  N14  .16977(12)  .86095(12)  .45595(9)  .0233(4) Uani d . 1 . . N
  N15  .22793(12)  .74419(12)  .54517(9)  .0250(5) Uani d . 1 . . N
  N16  .16729(12)  .68243(12)  .43298(10)  .0262(5) Uani d . 1 . . N
  C1  .82807(16)  .86499(15)  .79559(13)  .0322(6) Uani d . 1 . . C
  H1A  .8652  .8444  .7584  .039 Uiso calc R 1 . . H
  H1B  .8709  .8682  .8342  .039 Uiso calc R 1 . . H
  C2  .79219(18)  .95828(16)  .78315(14)  .0471(8) Uani d . 1 . . C
  H2A  .7481  .9559  .7458  .071 Uiso calc R 1 . . H
  H2B  .8452  .9974  .7743  .071 Uiso calc R 1 . . H
  H2C  .7601  .9818  .8213  .071 Uiso calc R 1 . . H
  C3  .69815(15)  .81560(16)  .86430(12)  .0299(6) Uani d . 1 . . C
  H3A  .6443  .7735  .8635  .036 Uiso calc R 1 . . H
  H3B  .6726  .8769  .8629  .036 Uiso calc R 1 . . H
  C4  .75433(17)  .80654(18)  .92747(13)  .0398(7) Uani d . 1 . . C
  H4A  .7738  .7443  .9316  .060 Uiso calc R 1 . . H
  H4B  .7153  .8244  .9638  .060 Uiso calc R 1 . . H
  H4C  .8100  .8452  .9276  .060 Uiso calc R 1 . . H
  C5  .60547(15)  .58446(14)  .74692(12)  .0284(6) Uani d . 1 . . C
  H5A  .5673  .6214  .7175  .034 Uiso calc R 1 . . H
  H5B  .5630  .5607  .7791  .034 Uiso calc R 1 . . H
  C6  .64532(18)  .50710(16)  .70814(14)  .0426(7) Uani d . 1 . . C
  H6A  .6887  .5297  .6767  .064 Uiso calc R 1 . . H
  H6B  .5941  .4740  .6853  .064 Uiso calc R 1 . . H
  H6C  .6791  .4673  .7372  .064 Uiso calc R 1 . . H
  C7  .72899(15)  .59970(16)  .83485(12)  .0316(6) Uani d . 1 . . C
  H7A  .7799  .6405  .8513  .038 Uiso calc R 1 . . H
  H7B  .7584  .5441  .8181  .038 Uiso calc R 1 . . H
  C8  .66681(18)  .57754(19)  .89019(14)  .0466(7) Uani d . 1 . . C
  H8A  .6348  .6317  .9055  .070 Uiso calc R 1 . . H
  H8B  .7054  .5539  .9256  .070 Uiso calc R 1 . . H
  H8C  .6200  .5326  .8752  .070 Uiso calc R 1 . . H
  C9  .56698(15)  .83806(15)  .73130(13)  .0311(6) Uani d . 1 . . C
  H9A  .5465  .8819  .6992  .037 Uiso calc R 1 . . H
  H9B  .5986  .8716  .7680  .037 Uiso calc R 1 . . H
  C10  .48023(15)  .79119(17)  .75581(14)  .0418(7) Uani d . 1 . . C
  H10A  .4484  .7577  .7199  .063 Uiso calc R 1 . . H
  H10B  .4373  .8359  .7739  .063 Uiso calc R 1 . . H
  H10C  .4994  .7500  .7894  .063 Uiso calc R 1 . . H
  C11  .60572(16)  .73888(15)  .63643(12)  .0300(6) Uani d . 1 . . C
  H11A  .5428  .7112  .6393  .036 Uiso calc R 1 . . H
  H11B  .6500  .6912  .6234  .036 Uiso calc R 1 . . H
  C12  .60172(18)  .80799(17)  .58492(13)  .0432(7) Uani d . 1 . . C
  H12A  .5506  .8499  .5937  .065 Uiso calc R 1 . . H
  H12B  .5905  .7781  .5425  .065 Uiso calc R 1 . . H
  H12C  .6615  .8407  .5853  .065 Uiso calc R 1 . . H
  C13  .86781(15)  .63232(15)  .71162(13)  .0312(6) Uani d . 1 . . C
  H13A  .8853  .6017  .6706  .037 Uiso calc R 1 . . H
  H13B  .8360  .5880  .7378  .037 Uiso calc R 1 . . H
  C14  .95656(16)  .66442(18)  .74779(14)  .0447(8) Uani d . 1 . . C
  H14A  .9881  .7092  .7226  .067 Uiso calc R 1 . . H
  H14B  .9986  .6137  .7542  .067 Uiso calc R 1 . . H
  H14C  .9404  .6911  .7899  .067 Uiso calc R 1 . . H
  C15  .83246(16)  .76597(15)  .64702(12)  .0302(6) Uani d . 1 . . C
  H15A  .8941  .7921  .6610  .036 Uiso calc R 1 . . H
  H15B  .7870  .8155  .6433  .036 Uiso calc R 1 . . H
  C16  .84128(18)  .71901(18)  .58125(13)  .0424(7) Uani d . 1 . . C
  H16A  .8963  .6800  .5820  .064 Uiso calc R 1 . . H
  H16B  .8485  .7636  .5483  .064 Uiso calc R 1 . . H
  H16C  .7847  .6831  .5711  .064 Uiso calc R 1 . . H
  C17  .64252(16)  .90836(15)  .27030(13)  .0328(6) Uani d . 1 . . C
  H17A  .6106  .9371  .3074  .039 Uiso calc R 1 . . H
  H17B  .5939  .8769  .2427  .039 Uiso calc R 1 . . H
  C18  .68609(16)  .98087(15)  .23148(13)  .0346(6) Uani d . 1 . . C
  H18A  .7308 1.0158  .2592  .052 Uiso calc R 1 . . H
  H18B  .6367 1.0202  .2152  .052 Uiso calc R 1 . . H
  H18C  .7189  .9534  .1950  .052 Uiso calc R 1 . . H
  C19  .76672(17)  .87253(16)  .35283(12)  .0344(6) Uani d . 1 . . C
  H19A  .7941  .9316  .3443  .041 Uiso calc R 1 . . H
  H19B  .8192  .8304  .3595  .041 Uiso calc R 1 . . H
  C20  .71090(19)  .88039(17)  .41479(14)  .0453(7) Uani d . 1 . . C
  H20A  .6593  .9226  .4088  .068 Uiso calc R 1 . . H
  H20B  .7524  .9019  .4507  .068 Uiso calc R 1 . . H
  H20C  .6853  .8217  .4244  .068 Uiso calc R 1 . . H
  C21  .85254(15)  .73387(15)  .14237(12)  .0281(6) Uani d . 1 . . C
  H21A  .8039  .6875  .1326  .034 Uiso calc R 1 . . H
  H21B  .9125  .7031  .1517  .034 Uiso calc R 1 . . H
  C22  .86326(16)  .78994(17)  .08349(12)  .0361(6) Uani d . 1 . . C
  H22A  .8090  .8294  .0790  .054 Uiso calc R 1 . . H
  H22B  .8670  .7506  .0448  .054 Uiso calc R 1 . . H
  H22C  .9207  .8260  .0887  .054 Uiso calc R 1 . . H
  C23  .89752(14)  .85493(14)  .22334(12)  .0266(6) Uani d . 1 . . C
  H23A  .8694  .8958  .2560  .032 Uiso calc R 1 . . H
  H23B  .9148  .8910  .1864  .032 Uiso calc R 1 . . H
  C24  .98553(15)  .81531(17)  .25249(14)  .0422(7) Uani d . 1 . . C
  H24A  .9698  .7825  .2908  .063 Uiso calc R 1 . . H
  H24B 1.0302  .8633  .2649  .063 Uiso calc R 1 . . H
  H24C 1.0138  .7744  .2207  .063 Uiso calc R 1 . . H
  C25  .62954(15)  .77433(16)  .13856(12)  .0301(6) Uani d . 1 . . C
  H25A  .6784  .8197  .1313  .036 Uiso calc R 1 . . H
  H25B  .5697  .8061  .1456  .036 Uiso calc R 1 . . H
  C26  .61833(17)  .71331(17)  .07840(13)  .0395(7) Uani d . 1 . . C
  H26A  .6771  .6812  .0713  .059 Uiso calc R 1 . . H
  H26B  .6030  .7492  .0409  .059 Uiso calc R 1 . . H
  H26C  .5676  .6702  .0843  .059 Uiso calc R 1 . . H
  C27  .58354(16)  .66201(17)  .21756(14)  .0397(7) Uani d . 1 . . C
  H27A  .6097  .6283  .2541  .048 Uiso calc R 1 . . H
  H27B  .5694  .6186  .1813  .048 Uiso calc R 1 . . H
  C28  .49270(18)  .7059(2)  .23785(17)  .0658(10) Uani d . 1 . . C
  H28A  .5060  .7494  .2735  .099 Uiso calc R 1 . . H
  H28B  .4493  .6601  .2520  .099 Uiso calc R 1 . . H
  H28C  .4642  .7364  .2011  .099 Uiso calc R 1 . . H
  C29  .84066(17)  .60997(16)  .27267(14)  .0386(7) Uani d . 1 . . C
  H29A  .8800  .5915  .3100  .046 Uiso calc R 1 . . H
  H29B  .8828  .6367  .2415  .046 Uiso calc R 1 . . H
  C30  .7945(2)  .52746(16)  .24082(15)  .0478(8) Uani d . 1 . . C
  H30A  .7555  .4983  .2721  .072 Uiso calc R 1 . . H
  H30B  .8431  .4860  .2261  .072 Uiso calc R 1 . . H
  H30C  .7552  .5448  .2037  .072 Uiso calc R 1 . . H
  C31  .72009(18)  .65512(17)  .35221(13)  .0408(7) Uani d . 1 . . C
  H31A  .6884  .5969  .3428  .049 Uiso calc R 1 . . H
  H31B  .6708  .7005  .3595  .049 Uiso calc R 1 . . H
  C32  .7808(2)  .64880(19)  .41389(14)  .0553(8) Uani d . 1 . . C
  H32A  .8275  .6016  .4080  .083 Uiso calc R 1 . . H
  H32B  .7410  .6348  .4499  .083 Uiso calc R 1 . . H
  H32C  .8129  .7060  .4234  .083 Uiso calc R 1 . . H
  C33  .24661(15)  .80021(16)  .83800(12)  .0289(6) Uani d . 1 . . C
  H33A  .3087  .7750  .8497  .035 Uiso calc R 1 . . H
  H33B  .2566  .8632  .8269  .035 Uiso calc R 1 . . H
  C34  .20733(17)  .74938(19)  .77877(13)  .0458(7) Uani d . 1 . . C
  H34A  .1891  .6890  .7904  .069 Uiso calc R 1 . . H
  H34B  .2552  .7455  .7459  .069 Uiso calc R 1 . . H
  H34C  .1522  .7806  .7616  .069 Uiso calc R 1 . . H
  C35  .09616(15)  .84564(15)  .88796(13)  .0312(6) Uani d . 1 . . C
  H35A  .0623  .8416  .9288  .037 Uiso calc R 1 . . H
  H35B  .0575  .8148  .8533  .037 Uiso calc R 1 . . H
  C36  .10628(17)  .94318(15)  .87225(14)  .0412(7) Uani d . 1 . . C
  H36A  .1526  .9720  .9022  .062 Uiso calc R 1 . . H
  H36B  .0456  .9730  .8765  .062 Uiso calc R 1 . . H
  H36C  .1272  .9476  .8279  .062 Uiso calc R 1 . . H
  C37  .17664(15)  .56269(14)  .98884(12)  .0245(5) Uani d . 1 . . C
  H37A  .1254  .5569 1.0196  .029 Uiso calc R 1 . . H
  H37B  .2356  .5749 1.0143  .029 Uiso calc R 1 . . H
  C38  .18627(16)  .47475(14)  .95001(13)  .0305(6) Uani d . 1 . . C
  H38A  .1274  .4613  .9258  .046 Uiso calc R 1 . . H
  H38B  .2002  .4266  .9795  .046 Uiso calc R 1 . . H
  H38C  .2374  .4799  .9198  .046 Uiso calc R 1 . . H
  C39  .06536(13)  .63277(15)  .91056(12)  .0263(6) Uani d . 1 . . C
  H39A  .0595  .5726  .8894  .032 Uiso calc R 1 . . H
  H39B  .0648  .6770  .8762  .032 Uiso calc R 1 . . H
  C40  -.01919(15)  .64909(18)  .95276(14)  .0426(7) Uani d . 1 . . C
  H40A  -.0165  .6088  .9890  .064 Uiso calc R 1 . . H
  H40B  -.0771  .6378  .9269  .064 Uiso calc R 1 . . H
  H40C  -.0183  .7112  .9695  .064 Uiso calc R 1 . . H
  C41  .20365(15)  .88949(15) 1.02915(13)  .0342(6) Uani d . 1 . . C
  H41A  .2276  .9123  .9885  .041 Uiso calc R 1 . . H
  H41B  .2537  .8980 1.0631  .041 Uiso calc R 1 . . H
  C42  .11735(17)  .94371(17) 1.04860(15)  .0483(8) Uani d . 1 . . C
  H42A  .0654  .9308 1.0174  .072 Uiso calc R 1 . . H
  H42B  .1326 1.0076 1.0490  .072 Uiso calc R 1 . . H
  H42C  .0988  .9274 1.0918  .072 Uiso calc R 1 . . H
  C43  .16194(16)  .74718(16) 1.08003(12)  .0318(6) Uani d . 1 . . C
  H43A  .1319  .6888 1.0684  .038 Uiso calc R 1 . . H
  H43B  .1161  .7835 1.1044  .038 Uiso calc R 1 . . H
  C44  .24732(18)  .73134(19) 1.12402(14)  .0510(8) Uani d . 1 . . C
  H44A  .2912  .6916 1.1016  .076 Uiso calc R 1 . . H
  H44B  .2273  .7037 1.1635  .076 Uiso calc R 1 . . H
  H44C  .2785  .7885 1.1353  .076 Uiso calc R 1 . . H
  C45  .36211(15)  .63720(15)  .91508(13)  .0294(6) Uani d . 1 . . C
  H45A  .4012  .6651  .8826  .035 Uiso calc R 1 . . H
  H45B  .3095  .6054  .8917  .035 Uiso calc R 1 . . H
  C46  .42124(16)  .56969(16)  .95124(14)  .0411(7) Uani d . 1 . . C
  H46A  .4770  .5996  .9709  .062 Uiso calc R 1 . . H
  H46B  .4406  .5219  .9210  .062 Uiso calc R 1 . . H
  H46C  .3841  .5442  .9851  .062 Uiso calc R 1 . . H
  C47  .39405(14)  .76687(15)  .99242(12)  .0284(6) Uani d . 1 . . C
  H47A  .4335  .7299 1.0211  .034 Uiso calc R 1 . . H
  H47B  .3607  .8108 1.0202  .034 Uiso calc R 1 . . H
  C48  .45732(16)  .81688(17)  .94913(14)  .0402(7) Uani d . 1 . . C
  H48A  .4939  .7741  .9234  .060 Uiso calc R 1 . . H
  H48B  .5000  .8556  .9756  .060 Uiso calc R 1 . . H
  H48C  .4191  .8534  .9202  .060 Uiso calc R 1 . . H
  C49  .37856(15)  .70406(16)  .40904(13)  .0322(6) Uani d . 1 . . C
  H49A  .3939  .7200  .3646  .039 Uiso calc R 1 . . H
  H49B  .3360  .6515  .4056  .039 Uiso calc R 1 . . H
  C50  .46832(15)  .67780(16)  .44442(14)  .0379(7) Uani d . 1 . . C
  H50A  .5137  .7272  .4442  .057 Uiso calc R 1 . . H
  H50B  .4947  .6247  .4228  .057 Uiso calc R 1 . . H
  H50C  .4546  .6645  .4891  .057 Uiso calc R 1 . . H
  C51  .38350(15)  .86171(16)  .45209(13)  .0347(7) Uani d . 1 . . C
  H51A  .4349  .8496  .4838  .042 Uiso calc R 1 . . H
  H51B  .3429  .9081  .4717  .042 Uiso calc R 1 . . H
  C52  .42580(18)  .89807(18)  .39158(16)  .0527(8) Uani d . 1 . . C
  H52A  .4721  .8557  .3748  .079 Uiso calc R 1 . . H
  H52B  .4566  .9556  .4024  .079 Uiso calc R 1 . . H
  H52C  .3759  .9063  .3587  .079 Uiso calc R 1 . . H
  C53  .09380(15)  .89241(15)  .49813(13)  .0342(6) Uani d . 1 . . C
  H53A  .0970  .9584  .5027  .041 Uiso calc R 1 . . H
  H53B  .1045  .8684  .5416  .041 Uiso calc R 1 . . H
  C54  -.00418(16)  .86509(18)  .47309(15)  .0484(8) Uani d . 1 . . C
  H54A  -.0173  .8922  .4315  .073 Uiso calc R 1 . . H
  H54B  -.0506  .8856  .5042  .073 Uiso calc R 1 . . H
  H54C  -.0077  .7999  .4675  .073 Uiso calc R 1 . . H
  C55  .17315(16)  .90638(15)  .39383(12)  .0312(6) Uani d . 1 . . C
  H55A  .1109  .9011  .3714  .037 Uiso calc R 1 . . H
  H55B  .2195  .8759  .3661  .037 Uiso calc R 1 . . H
  C56  .19963(18) 1.00469(15)  .40243(14)  .0399(7) Uani d . 1 . . C
  H56A  .1496 1.0369  .4247  .060 Uiso calc R 1 . . H
  H56B  .2079 1.0298  .3600  .060 Uiso calc R 1 . . H
  H56C  .2584 1.0107  .4281  .060 Uiso calc R 1 . . H
  C57  .30818(15)  .77441(15)  .58728(12)  .0303(6) Uani d . 1 . . C
  H57A  .3657  .7730  .5617  .036 Uiso calc R 1 . . H
  H57B  .3169  .7319  .6224  .036 Uiso calc R 1 . . H
  C58  .29668(17)  .86813(16)  .61713(13)  .0399(7) Uani d . 1 . . C
  H58A  .2913  .9112  .5827  .060 Uiso calc R 1 . . H
  H58B  .3515  .8833  .6453  .060 Uiso calc R 1 . . H
  H58C  .2399  .8702  .6426  .060 Uiso calc R 1 . . H
  C59  .14419(15)  .71520(15)  .57984(13)  .0318(6) Uani d . 1 . . C
  H59A  .0913  .7055  .5482  .038 Uiso calc R 1 . . H
  H59B  .1262  .7637  .6107  .038 Uiso calc R 1 . . H
  C60  .15956(18)  .62981(16)  .61662(14)  .0417(7) Uani d . 1 . . C
  H60A  .1785  .5816  .5866  .063 Uiso calc R 1 . . H
  H60B  .1011  .6130  .6368  .063 Uiso calc R 1 . . H
  H60C  .2089  .6400  .6501  .063 Uiso calc R 1 . . H
  C61  .11546(16)  .69341(16)  .37080(13)  .0366(7) Uani d . 1 . . C
  H61A  .0906  .7550  .3700  .044 Uiso calc R 1 . . H
  H61B  .0611  .6519  .3685  .044 Uiso calc R 1 . . H
  C62  .1733(2)  .6766(2)  .31164(15)  .0655(10) Uani d . 1 . . C
  H62A  .2212  .7235  .3096  .098 Uiso calc R 1 . . H
  H62B  .1324  .6770  .2728  .098 Uiso calc R 1 . . H
  H62C  .2040  .6183  .3142  .098 Uiso calc R 1 . . H
  C63  .18881(16)  .58791(15)  .44878(14)  .0343(6) Uani d . 1 . . C
  H63A  .2317  .5876  .4873  .041 Uiso calc R 1 . . H
  H63B  .2214  .5586  .4122  .041 Uiso calc R 1 . . H
  C64  .10029(18)  .53465(17)  .46200(15)  .0487(8) Uani d . 1 . . C
  H64A  .0640  .5670  .4947  .073 Uiso calc R 1 . . H
  H64B  .1179  .4760  .4778  .073 Uiso calc R 1 . . H
  H64C  .0621  .5267  .4220  .073 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
  Br1  .03329(14)  .03597(15)  .0469(2)  .00376(11)  .00133(13)  -.00100(13)
  Br2  .03246(13)  .02973(14)  .0539(2)  -.00266(11)  .00206(13)  -.00097(13)
  Br3  .03336(13)  .03692(15)  .04231(19)  -.00509(11)  .00429(12)
  -.00632(13)
  Br4  .03144(13)  .02819(14)  .04470(19)  -.00239(11)  -.00227(12)
  -.00003(12)
  P1  .0211(3)  .0226(3)  .0220(4)  .0002(2)  -.0005(3)  .0022(3)
  P2  .0300(3)  .0210(3)  .0227(4)  -.0024(3)  .0018(3)  .0013(3)
  P3  .0196(3)  .0215(3)  .0245(4)  -.0015(2)  .0006(3)  .0018(3)
  P4  .0230(3)  .0230(3)  .0242(4)  .0014(3)  -.0001(3)  -.0001(3)
  O1W  .0343(12)  .0511(13)  .0536(18)  .0018(10)  .0046(12)  .0058(13)
  O2W  .0363(12)  .0594(14)  .0491(17)  -.0009(10)  -.0015(12)  -.0065(13)
  N1  .0261(10)  .0276(11)  .0200(12)  .0003(8)  .0005(9)  -.0020(9)
  N2  .0213(9)  .0245(10)  .0265(13)  .0007(8)  .0002(9)  .0052(9)
  N3  .0243(10)  .0248(10)  .0218(12)  .0006(8)  -.0048(9)  .0019(9)
  N4  .0240(9)  .0241(10)  .0225(12)  -.0002(8)  -.0002(9)  .0026(9)
  N5  .0329(10)  .0232(10)  .0234(13)  -.0045(9)  .0062(9)  -.0020(9)
  N6  .0250(9)  .0200(10)  .0230(13)  -.0013(8)  .0013(9)  .0004(9)
  N7  .0292(10)  .0258(11)  .0252(13)  -.0062(9)  .0009(9)  .0025(9)
  N8  .0424(11)  .0224(11)  .0233(13)  -.0016(9)  .0004(10)  .0047(9)
  N9  .0222(9)  .0225(10)  .0265(13)  .0023(8)  .0026(9)  .0070(9)
  N10  .0190(9)  .0193(10)  .0257(13)  -.0004(8)  -.0003(8)  .0025(9)
  N11  .0256(10)  .0215(10)  .0288(13)  -.0053(8)  .0034(9)  -.0027(9)
  N12  .0194(9)  .0245(10)  .0268(13)  -.0017(8)  .0007(9)  -.0005(9)
  N13  .0246(10)  .0257(11)  .0268(13)  .0011(8)  .0018(9)  .0006(9)
  N14  .0258(10)  .0236(10)  .0208(12)  .0026(8)  .0048(9)  .0008(9)
  N15  .0280(10)  .0271(11)  .0201(12)  .0002(8)  .0028(9)  .0037(9)
  N16  .0263(10)  .0203(10)  .0315(14)  .0038(8)  -.0029(9)  -.0015(9)
  C1  .0328(13)  .0367(15)  .0263(16)  -.0087(11)  .0005(12)  -.0058(12)
  C2  .0619(18)  .0351(16)  .045(2)  -.0085(14)  .0139(15)  .0022(14)
  C3  .0341(13)  .0321(14)  .0232(16)  .0034(11)  .0018(12)  -.0026(12)
  C4  .0445(15)  .0502(17)  .0241(17)  .0035(13)  -.0011(13)  -.0039(13)
  C5  .0298(12)  .0239(13)  .0318(17)  -.0027(10)  -.0008(12)  .0064(12)
  C6  .0491(16)  .0292(15)  .049(2)  .0034(12)  -.0038(14)  -.0036(14)
  C7  .0286(12)  .0358(15)  .0308(17)  .0044(11)  -.0015(12)  .0100(12)
  C8  .0473(16)  .0576(19)  .0364(19)  -.0004(14)  -.0005(14)  .0206(15)
  C9  .0326(13)  .0275(13)  .0333(17)  .0106(11)  -.0014(12)  .0040(12)
  C10  .0286(13)  .0477(17)  .050(2)  .0105(12)  .0069(13)  .0048(15)
  C11  .0274(12)  .0321(14)  .0303(17)  -.0055(11)  -.0052(11)  .0029(12)
  C12  .0513(16)  .0486(17)  .0293(18)  -.0121(14)  -.0125(14)  .0097(14)
  C13  .0296(12)  .0301(14)  .0346(17)  .0040(11)  .0071(12)  .0022(12)
  C14  .0268(13)  .0512(18)  .057(2)  .0041(12)  -.0046(13)  .0112(15)
  C15  .0305(13)  .0307(14)  .0300(17)  -.0049(11)  .0033(12)  .0072(12)
  C16  .0498(16)  .0486(17)  .0288(18)  -.0107(13)  .0090(14)  -.0032(14)
  C17  .0335(13)  .0270(14)  .0383(18)  .0019(11)  .0096(12)  -.0004(12)
  C18  .0384(14)  .0251(14)  .0405(19)  .0024(11)  .0053(13)  .0033(12)
  C19  .0462(15)  .0283(14)  .0285(17)  -.0061(12)  .0036(13)  -.0041(12)
  C20  .0646(18)  .0372(16)  .0341(19)  -.0102(14)  .0117(15)  -.0074(14)
  C21  .0273(12)  .0302(14)  .0264(16)  .0021(10)  .0007(11)  -.0051(12)
  C22  .0380(14)  .0485(17)  .0217(16)  .0030(12)  .0038(12)  -.0023(13)
  C23  .0275(12)  .0237(13)  .0286(16)  -.0049(10)  .0002(11)  .0017(11)
  C24  .0348(14)  .0422(16)  .048(2)  .0008(13)  -.0126(14)  -.0022(14)
  C25  .0222(12)  .0338(14)  .0343(17)  .0037(11)  -.0002(11)  .0022(12)
  C26  .0365(14)  .0470(17)  .0342(18)  .0058(12)  -.0101(13)  .0001(14)
  C27  .0430(15)  .0396(16)  .0362(19)  -.0174(13)  .0005(13)  -.0011(13)
  C28  .0441(17)  .073(2)  .082(3)  -.0202(16)  .0277(18)  .006(2)
  C29  .0491(15)  .0294(14)  .0373(19)  .0063(12)  -.0066(14)  .0063(13)
  C30  .075(2)  .0236(14)  .044(2)  .0042(14)  .0037(16)  -.0016(13)
  C31  .0632(17)  .0305(15)  .0293(18)  -.0106(13)  .0057(15)  .0039(13)
  C32  .087(2)  .0486(18)  .030(2)  -.0087(16)  -.0014(17)  .0072(15)
  C33  .0262(12)  .0324(14)  .0289(16)  .0017(11)  .0042(11)  .0095(12)
  C34  .0389(15)  .067(2)  .0310(19)  -.0047(14)  .0035(13)  -.0017(15)
  C35  .0262(12)  .0286(14)  .0393(18)  .0062(10)  .0035(12)  .0070(12)
  C36  .0439(15)  .0322(15)  .049(2)  .0113(12)  .0073(14)  .0140(14)
  C37  .0254(12)  .0248(13)  .0235(15)  -.0006(10)  -.0006(11)  .0048(11)
  C38  .0334(13)  .0241(13)  .0340(17)  -.0006(11)  .0008(12)  .0024(12)
  C39  .0220(11)  .0264(13)  .0300(16)  -.0042(10)  -.0063(11)  .0025(11)
  C40  .0222(12)  .0523(17)  .054(2)  -.0027(12)  .0041(13)  .0083(15)
  C41  .0337(13)  .0280(14)  .0404(19)  -.0061(11)  -.0009(12)  -.0048(12)
  C42  .0493(16)  .0326(15)  .062(2)  .0080(13)  .0057(15)  -.0108(15)
  C43  .0338(13)  .0353(15)  .0263(16)  -.0044(11)  .0062(12)  -.0039(12)
  C44  .0530(17)  .065(2)  .035(2)  -.0175(15)  -.0082(15)  .0101(16)
  C45  .0245(12)  .0299(14)  .0340(17)  -.0036(10)  .0050(11)  -.0002(12)
  C46  .0291(13)  .0373(15)  .058(2)  .0079(12)  .0066(13)  .0071(14)
  C47  .0202(11)  .0321(14)  .0324(17)  -.0037(10)  -.0040(11)  .0001(12)
  C48  .0345(14)  .0382(16)  .047(2)  -.0129(12)  .0012(13)  -.0049(14)
  C49  .0311(13)  .0353(15)  .0301(17)  .0038(11)  .0061(12)  -.0047(12)
  C50  .0319(13)  .0352(15)  .046(2)  .0085(11)  .0010(13)  -.0013(13)
  C51  .0283(13)  .0306(14)  .046(2)  -.0039(11)  .0043(12)  .0055(13)
  C52  .0429(16)  .0435(17)  .074(3)  -.0045(13)  .0157(16)  .0164(17)
  C53  .0410(14)  .0247(13)  .0373(18)  .0068(11)  .0112(13)  .0000(12)
  C54  .0304(14)  .0490(18)  .067(2)  .0113(13)  .0110(14)  .0060(16)
  C55  .0350(13)  .0304(14)  .0283(17)  .0042(11)  .0004(12)  .0044(12)
  C56  .0522(16)  .0290(14)  .0391(19)  .0022(12)  .0032(14)  .0094(13)
  C57  .0355(13)  .0310(14)  .0242(16)  .0018(11)  -.0031(12)  .0014(12)
  C58  .0464(15)  .0363(15)  .0357(19)  -.0010(12)  -.0050(14)  -.0083(13)
  C59  .0339(13)  .0304(14)  .0317(17)  .0007(11)  .0060(12)  .0051(12)
  C60  .0489(16)  .0401(16)  .0373(19)  -.0015(13)  .0093(14)  .0114(14)
  C61  .0343(13)  .0313(14)  .0427(19)  .0068(11)  -.0119(13)  -.0087(13)
  C62  .072(2)  .089(2)  .034(2)  .0421(19)  -.0157(17)  -.0183(18)
  C63  .0383(14)  .0229(13)  .0416(19)  .0043(11)  .0016(13)  -.0007(12)
  C64  .0542(17)  .0279(15)  .064(2)  -.0098(13)  .0041(16)  -.0022(15)
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
  P1 N4 . 1.6343(19) yes
  P1 N1 . 1.6355(19) yes
  P1 N2 . 1.6371(19) yes
  P1 N3 . 1.6395(18) yes
  P2 N6 . 1.6339(19) yes
  P2 N7 . 1.6357(19) yes
  P2 N8 . 1.637(2) yes
  P2 N5 . 1.6397(19) yes
  P3 N10 . 1.6338(18) yes
  P3 N9 . 1.6340(19) yes
  P3 N11 . 1.6342(19) yes
  P3 N12 . 1.6382(17) yes
  P4 N15 . 1.628(2) yes
  P4 N16 . 1.6305(18) yes
  P4 N14 . 1.6343(18) yes
  P4 N13 . 1.6400(18) yes
  O1W H1W1 .  .789(16) ?
  O1W H2W1 .  .773(17) ?
  O2W H1W2 .  .766(17) ?
  O2W H2W2 .  .790(16) ?
  N1 C1 . 1.483(3) ?
  N1 C3 . 1.485(3) ?
  N2 C5 . 1.478(3) ?
  N2 C7 . 1.485(3) ?
  N3 C9 . 1.483(3) ?
  N3 C11 . 1.485(3) ?
  N4 C13 . 1.480(3) ?
  N4 C15 . 1.486(3) ?
  N5 C17 . 1.483(3) ?
  N5 C19 . 1.485(3) ?
  N6 C23 . 1.483(3) ?
  N6 C21 . 1.486(3) ?
  N7 C25 . 1.476(3) ?
  N7 C27 . 1.484(3) ?
  N8 C29 . 1.480(3) ?
  N8 C31 . 1.483(3) ?
  N9 C33 . 1.470(3) ?
  N9 C35 . 1.486(3) ?
  N10 C39 . 1.482(3) ?
  N10 C37 . 1.485(3) ?
  N11 C43 . 1.481(3) ?
  N11 C41 . 1.483(3) ?
  N12 C45 . 1.476(3) ?
  N12 C47 . 1.483(3) ?
  N13 C51 . 1.468(3) ?
  N13 C49 . 1.481(3) ?
  N14 C53 . 1.480(3) ?
  N14 C55 . 1.480(3) ?
  N15 C57 . 1.475(3) ?
  N15 C59 . 1.483(3) ?
  N16 C61 . 1.479(3) ?
  N16 C63 . 1.496(3) ?
  C1 C2 . 1.518(3) ?
  C1 H1A .  .9900 ?
  C1 H1B .  .9900 ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C2 H2C .  .9800 ?
  C3 C4 . 1.523(3) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C4 H4C .  .9800 ?
  C5 C6 . 1.508(3) ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?
  C6 H6C .  .9800 ?
  C7 C8 . 1.516(3) ?
  C7 H7A .  .9900 ?
  C7 H7B .  .9900 ?
  C8 H8A .  .9800 ?
  C8 H8B .  .9800 ?
  C8 H8C .  .9800 ?
  C9 C10 . 1.528(3) ?
  C9 H9A .  .9900 ?
  C9 H9B .  .9900 ?
  C10 H10A .  .9800 ?
  C10 H10B .  .9800 ?
  C10 H10C .  .9800 ?
  C11 C12 . 1.514(3) ?
  C11 H11A .  .9900 ?
  C11 H11B .  .9900 ?
  C12 H12A .  .9800 ?
  C12 H12B .  .9800 ?
  C12 H12C .  .9800 ?
  C13 C14 . 1.517(3) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 H14A .  .9800 ?
  C14 H14B .  .9800 ?
  C14 H14C .  .9800 ?
  C15 C16 . 1.518(3) ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C16 H16A .  .9800 ?
  C16 H16B .  .9800 ?
  C16 H16C .  .9800 ?
  C17 C18 . 1.517(3) ?
  C17 H17A .  .9900 ?
  C17 H17B .  .9900 ?
  C18 H18A .  .9800 ?
  C18 H18B .  .9800 ?
  C18 H18C .  .9800 ?
  C19 C20 . 1.532(3) ?
  C19 H19A .  .9900 ?
  C19 H19B .  .9900 ?
  C20 H20A .  .9800 ?
  C20 H20B .  .9800 ?
  C20 H20C .  .9800 ?
  C21 C22 . 1.517(3) ?
  C21 H21A .  .9900 ?
  C21 H21B .  .9900 ?
  C22 H22A .  .9800 ?
  C22 H22B .  .9800 ?
  C22 H22C .  .9800 ?
  C23 C24 . 1.508(3) ?
  C23 H23A .  .9900 ?
  C23 H23B .  .9900 ?
  C24 H24A .  .9800 ?
  C24 H24B .  .9800 ?
  C24 H24C .  .9800 ?
  C25 C26 . 1.521(3) ?
  C25 H25A .  .9900 ?
  C25 H25B .  .9900 ?
  C26 H26A .  .9800 ?
  C26 H26B .  .9800 ?
  C26 H26C .  .9800 ?
  C27 C28 . 1.518(3) ?
  C27 H27A .  .9900 ?
  C27 H27B .  .9900 ?
  C28 H28A .  .9800 ?
  C28 H28B .  .9800 ?
  C28 H28C .  .9800 ?
  C29 C30 . 1.516(3) ?
  C29 H29A .  .9900 ?
  C29 H29B .  .9900 ?
  C30 H30A .  .9800 ?
  C30 H30B .  .9800 ?
  C30 H30C .  .9800 ?
  C31 C32 . 1.526(4) ?
  C31 H31A .  .9900 ?
  C31 H31B .  .9900 ?
  C32 H32A .  .9800 ?
  C32 H32B .  .9800 ?
  C32 H32C .  .9800 ?
  C33 C34 . 1.510(3) ?
  C33 H33A .  .9900 ?
  C33 H33B .  .9900 ?
  C34 H34A .  .9800 ?
  C34 H34B .  .9800 ?
  C34 H34C .  .9800 ?
  C35 C36 . 1.515(3) ?
  C35 H35A .  .9900 ?
  C35 H35B .  .9900 ?
  C36 H36A .  .9800 ?
  C36 H36B .  .9800 ?
  C36 H36C .  .9800 ?
  C37 C38 . 1.527(3) ?
  C37 H37A .  .9900 ?
  C37 H37B .  .9900 ?
  C38 H38A .  .9800 ?
  C38 H38B .  .9800 ?
  C38 H38C .  .9800 ?
  C39 C40 . 1.526(3) ?
  C39 H39A .  .9900 ?
  C39 H39B .  .9900 ?
  C40 H40A .  .9800 ?
  C40 H40B .  .9800 ?
  C40 H40C .  .9800 ?
  C41 C42 . 1.532(3) ?
  C41 H41A .  .9900 ?
  C41 H41B .  .9900 ?
  C42 H42A .  .9800 ?
  C42 H42B .  .9800 ?
  C42 H42C .  .9800 ?
  C43 C44 . 1.522(3) ?
  C43 H43A .  .9900 ?
  C43 H43B .  .9900 ?
  C44 H44A .  .9800 ?
  C44 H44B .  .9800 ?
  C44 H44C .  .9800 ?
  C45 C46 . 1.522(3) ?
  C45 H45A .  .9900 ?
  C45 H45B .  .9900 ?
  C46 H46A .  .9800 ?
  C46 H46B .  .9800 ?
  C46 H46C .  .9800 ?
  C47 C48 . 1.508(3) ?
  C47 H47A .  .9900 ?
  C47 H47B .  .9900 ?
  C48 H48A .  .9800 ?
  C48 H48B .  .9800 ?
  C48 H48C .  .9800 ?
  C49 C50 . 1.515(3) ?
  C49 H49A .  .9900 ?
  C49 H49B .  .9900 ?
  C50 H50A .  .9800 ?
  C50 H50B .  .9800 ?
  C50 H50C .  .9800 ?
  C51 C52 . 1.525(4) ?
  C51 H51A .  .9900 ?
  C51 H51B .  .9900 ?
  C52 H52A .  .9800 ?
  C52 H52B .  .9800 ?
  C52 H52C .  .9800 ?
  C53 C54 . 1.523(3) ?
  C53 H53A .  .9900 ?
  C53 H53B .  .9900 ?
  C54 H54A .  .9800 ?
  C54 H54B .  .9800 ?
  C54 H54C .  .9800 ?
  C55 C56 . 1.520(3) ?
  C55 H55A .  .9900 ?
  C55 H55B .  .9900 ?
  C56 H56A .  .9800 ?
  C56 H56B .  .9800 ?
  C56 H56C .  .9800 ?
  C57 C58 . 1.524(3) ?
  C57 H57A .  .9900 ?
  C57 H57B .  .9900 ?
  C58 H58A .  .9800 ?
  C58 H58B .  .9800 ?
  C58 H58C .  .9800 ?
  C59 C60 . 1.526(3) ?
  C59 H59A .  .9900 ?
  C59 H59B .  .9900 ?
  C60 H60A .  .9800 ?
  C60 H60B .  .9800 ?
  C60 H60C .  .9800 ?
  C61 C62 . 1.512(4) ?
  C61 H61A .  .9900 ?
  C61 H61B .  .9900 ?
  C62 H62A .  .9800 ?
  C62 H62B .  .9800 ?
  C62 H62C .  .9800 ?
  C63 C64 . 1.527(3) ?
  C63 H63A .  .9900 ?
  C63 H63B .  .9900 ?
  C64 H64A .  .9800 ?
  C64 H64B .  .9800 ?
  C64 H64C .  .9800 ?