#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008542.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_2008542
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  886
_journal_page_last  889
_publ_section_title
;
Tris(2-pyridylmethyl)triazacyclododecane complexes of Fe^II^ and Cu^II^
;
loop_
_publ_author_name
  'Alcock, Nathaniel W.'
  'Zhang, Delong'
  'Busch, Daryle H.'
_chemical_formula_sum  'C28 H37.50 Cu F12 N6.50 P2'
_chemical_formula_iupac  '[Cu (C27 H36 N6)] (P F6)2, 0.5C~2~H~3~N'
_chemical_formula_weight  818.62
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  24.309(5)
_cell_length_b  13.543(3)
_cell_length_c  41.392(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  13627(5)
_cell_formula_units_Z  16
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.596
_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
  Cu1  .12409(3)  .75983(6)  .061007(19)  .0534(3) Uani d . 1 B . Cu
  N11  .2106(2)  .7829(4)  .05344(14)  .0649(16) Uani d . 1 B . N
  C12  .2287(3)  .8841(7)  .0439(3)  .108(3) Uani d . 1 . . C
  H12A  .2637  .8975  .0542  .130 Uiso calc R 1 A 1 H
  H12B  .2348  .8846  .0207  .130 Uiso calc R 1 A 1 H
  C13A  .1912(5)  .9634(8)  .0518(4)  .093(6) Uani d P  .744(18) B 1 C
  H13A  .2111 1.0250  .0494  .111 Uiso calc PR  .744(18) B 1 H
  H13B  .1817  .9569  .0744  .111 Uiso calc PR  .744(18) B 1 H
  C13B  .1992(12)  .942(2)  .0223(9)  .064(11) Uiso d P  .256(18) B 2 C
  C14  .1400(4)  .9727(6)  .0337(2)  .094(3) Uani d . 1 . . C
  H14A  .1479  .9629  .0110  .113 Uiso calc R 1 B 1 H
  H14B  .1263 1.0395  .0363  .113 Uiso calc R 1 B 1 H
  N15  .0964(3)  .9032(4)  .04335(16)  .0736(18) Uani d . 1 B . N
  C16  .0573(4)  .8949(7)  .0156(2)  .113(3) Uani d . 1 . . C
  H16A  .0461  .9605  .0097  .135 Uiso d R 1 B . H
  H16B  .0254  .8606  .0234  .135 Uiso d R 1 . . H
  C17  .0760(4)  .8382(8)  -.0134(2)  .116(3) Uani d . 1 B . C
  H17A  .1130  .8595  -.0174  .139 Uiso d R 1 . . H
  H17B  .0540  .8571  -.0316  .139 Uiso d R 1 . . H
  C18  .0759(5)  .7363(9)  -.0114(2)  .132(4) Uani d . 1 . . C
  H18A  .0873  .7117  -.0324  .159 Uiso calc R 1 B . H
  H18B  .0379  .7162  -.0085  .159 Uiso calc R 1 . . H
  N19  .1083(3)  .6829(5)  .01281(15)  .0702(17) Uani d . 1 B . N
  C110  .1584(4)  .6399(7)  -.0022(2)  .115(3) Uani d D 1 . . C
  H11A  .1628  .5741  .0067  .137 Uiso calc R 1 B 1 H
  H11B  .1506  .6317  -.0250  .137 Uiso calc R 1 B 1 H
  C11A  .2104(4)  .6874(12)  .0001(3)  .111(6) Uani d PD  .744(18) B 1 C
  H11C  .2071  .7486  -.0120  .133 Uiso calc PR  .744(18) B 1 H
  H11D  .2361  .6464  -.0117  .133 Uiso calc PR  .744(18) B 1 H
  C11B  .2060(10)  .6314(16)  .0179(7)  .057(10) Uiso d PD  .256(18) B 2 C
  C112  .2367(4)  .7121(7)  .0298(2)  .098(3) Uani d D 1 . . C
  H11E  .2726  .7386  .0244  .117 Uiso calc R 1 B 1 H
  H11F  .2429  .6507  .0413  .117 Uiso calc R 1 B 1 H
  C113  .2339(3)  .7598(6)  .08564(18)  .071(2) Uani d . 1 . . C
  H11Y  .2265  .8139  .1000  .085 Uiso d R 1 B . H
  H11Z  .2731  .7528  .0839  .085 Uiso d R 1 . . H
  C114  .2105(3)  .6691(5)  .09945(18)  .063(2) Uani d . 1 B . C
  N115  .1582(3)  .6499(4)  .09106(14)  .0625(16) Uani d . 1 . . N
  C116  .1340(3)  .5700(6)  .1043(2)  .079(2) Uani d . 1 B . C
  H11G  .0961  .5576  .0992  .095 Uiso d R 1 . . H
  C117  .1607(4)  .5075(6)  .1259(2)  .092(3) Uani d . 1 . . C
  H11H  .1435  .4495  .1346  .110 Uiso d R 1 B . H
  C118  .2137(4)  .5299(7)  .1341(2)  .098(3) Uani d . 1 B . C
  H11I  .2335  .4891  .1491  .118 Uiso d R 1 . . H
  C119  .2389(4)  .6101(7)  .1204(2)  .089(3) Uani d . 1 . . C
  H11J  .2764  .6253  .1259  .106 Uiso d R 1 B . H
  C120  .0659(3)  .9505(6)  .0709(2)  .086(3) Uani d . 1 . . C
  H12C  .0590 1.0191  .0657  .103 Uiso calc R 1 B . H
  H12D  .0306  .9180  .0734  .103 Uiso calc R 1 . . H
  C121  .0955(3)  .9458(7)  .1018(2)  .066(2) Uani d . 1 B . C
  N122  .1156(2)  .8571(5)  .10979(19)  .0766(19) Uani d . 1 . . N
  C123  .1387(3)  .8487(7)  .1392(3)  .087(3) Uani d . 1 B . C
  H12Y  .1514  .7848  .1459  .104 Uiso d R 1 . . H
  C124  .1437(3)  .9265(11)  .1592(2)  .098(3) Uani d . 1 . . C
  H12Z  .1602  .9167  .1800  .117 Uiso d R 1 B . H
  C125  .1248(4) 1.0169(8)  .1501(3)  .102(3) Uani d . 1 B . C
  H12E  .1314 1.0721  .1641  .123 Uiso d R 1 . . H
  C126  .1003(3) 1.0298(6)  .1208(2)  .087(3) Uani d . 1 . . C
  H12F  .0635 1.0284  .1292  .104 Uiso d R 1 B . H
  C127  .0734(4)  .6021(7)  .0228(3)  .124(4) Uani d . 1 . . C
  H12G  .0960  .5539  .0334  .149 Uiso d R 1 B . H
  H12H  .0563  .5712  .0045  .149 Uiso d R 1 . . H
  C128  .0301(4)  .6341(6)  .0466(2)  .081(2) Uani d . 1 B . C
  N129  .0454(2)  .7005(4)  .06782(15)  .0608(16) Uani d . 1 . . N
  C130  .0098(4)  .7260(6)  .0907(2)  .080(2) Uani d . 1 B . C
  H13Z  .0205  .7749  .1063  .096 Uiso d R 1 . . H
  C131  -.0412(3)  .6859(7)  .0928(2)  .087(3) Uani d . 1 . . C
  H13C  -.0651  .7047  .1103  .104 Uiso d R 1 B . H
  C132  -.0581(4)  .6215(8)  .0709(3)  .095(3) Uani d . 1 B . C
  H13D  -.0949  .5957  .0714  .114 Uiso d R 1 . . H
  C133  -.0220(5)  .5930(7)  .0481(3)  .111(3) Uani d . 1 . . C
  H13E  -.0326  .5428  .0330  .133 Uiso d R 1 B . H
  Cu2  .10749(4)  .76937(7)  .31458(2)  .0758(4) Uani d . 1 C . Cu
  N21  .0848(5)  .6391(7)  .3367(2)  .119(3) Uani d . 1 . . N
  C22  .1123(10)  .6107(16)  .3721(6)  .135(10) Uiso d P  .56(2) C 1 C
  C23  .1155(12)  .7003(19)  .3903(5)  .099(7) Uiso d P  .56(2) C 1 C
  C24  .1162(8)  .8286(18)  .3892(5)  .110(8) Uiso d P  .56(2) C 1 C
  C22A  .0676(11)  .6498(17)  .3723(7)  .109(11) Uiso d P  .44(2) C 2 C
  C23A  .0907(16)  .682(2)  .3924(8)  .114(11) Uiso d P  .44(2) C 2 C
  C24A  .1332(9)  .761(2)  .3909(5)  .079(8) Uiso d P  .44(2) C 2 C
  N25  .1236(3)  .8572(6)  .3583(2)  .113(3) Uani d . 1 . . N
  C26  .0869(5)  .9652(9)  .3550(3)  .083(5) Uiso d P  .663(19) C 1 C
  C27  .0305(6)  .9634(12)  .3570(4)  .092(5) Uiso d P  .663(19) C 1 C
  C28  .0010(6)  .9138(14)  .3341(4)  .095(5) Uiso d P  .663(19) C 1 C
  C26A  .0849(10)  .9094(18)  .3743(7)  .075(10) Uiso d P  .337(19) C 2 C
  C27A  .0272(10)  .910(2)  .3667(7)  .078(9) Uiso d P  .337(19) C 2 C
  C28A  -.0069(8)  .8720(17)  .3443(6)  .047(7) Uiso d P  .337(19) C 2 C
  N29  .0183(3)  .8319(5)  .31272(18)  .083(2) Uani d . 1 . . N
  C210  -.0234(8)  .736(2)  .3172(7)  .087(7) Uiso d P  .51(2) C 1 C
  C211  -.0252(9)  .6776(17)  .3275(6)  .102(8) Uiso d P  .51(2) C 1 C
  C212  .0355(11)  .6012(17)  .3381(7)  .101(8) Uiso d P  .51(2) C 1 C
  C21A  -.0248(7)  .7666(14)  .3008(6)  .077(6) Uiso d P  .49(2) C 2 C
  C21B  .0022(8)  .6359(14)  .3123(5)  .076(7) Uiso d P  .49(2) C 2 C
  C21C  .0215(14)  .603(2)  .3234(10)  .114(11) Uiso d P  .49(2) C 2 C
  C213  .1207(6)  .5654(10)  .3226(4)  .159(6) Uani d . 1 C . C
  H21D  .1070  .5001  .3266  .191 Uiso d R 1 . . H
  H21E  .1568  .5711  .3318  .191 Uiso d R 1 . . H
  C214  .1246(4)  .5795(8)  .2879(3)  .105(4) Uani d . 1 . . C
  N215  .1186(2)  .6711(5)  .27722(19)  .0725(18) Uani d . 1 C . N
  C216  .1220(3)  .6912(6)  .2455(3)  .083(3) Uani d . 1 . . C
  H21F  .1180  .7589  .2391  .100 Uiso d R 1 C . H
  C217  .1313(4)  .6214(10)  .2219(3)  .126(4) Uani d . 1 C . C
  H21G  .1326  .6377  .1993  .151 Uiso d R 1 . . H
  C218  .1372(6)  .5288(12)  .2324(5)  .180(8) Uani d . 1 . . C
  H21H  .1469  .4804  .2164  .216 Uiso d R 1 C . H
  C219  .1336(6)  .5052(10)  .2645(5)  .165(6) Uani d . 1 C . C
  H21I  .1357  .4363  .2698  .198 Uiso d R 1 . . H
  C220  .1796(3)  .8987(6)  .3546(2)  .090(3) Uani d . 1 C . C
  H22B  .1916  .9331  .3736  .108 Uiso d R 1 . . H
  H22C  .1766  .9456  .3373  .108 Uiso d R 1 . . H
  C221  .2226(3)  .8272(6)  .3443(2)  .076(2) Uani d . 1 . . C
  N222  .2079(3)  .7579(5)  .32340(18)  .088(2) Uani d . 1 C . N
  C223  .2479(4)  .6991(6)  .3113(2)  .103(3) Uani d . 1 . . C
  H22D  .2375  .6492  .2960  .124 Uiso d R 1 C . H
  C224  .3024(4)  .7087(9)  .3209(3)  .121(4) Uani d . 1 C . C
  H22E  .3292  .6648  .3118  .145 Uiso d R 1 . . H
  C225  .3155(5)  .7799(10)  .3426(3)  .140(4) Uani d . 1 . . C
  H22F  .3534  .7891  .3484  .168 Uiso d R 1 C . H
  C226  .2754(4)  .8382(8)  .3548(2)  .105(3) Uani d . 1 C . C
  H22G  .2836  .8863  .3712  .126 Uiso d R 1 . . H
  C227  .0196(5)  .8818(12)  .2843(3)  .184(6) Uani d . 1 C . C
  H22H  -.0093  .9301  .2846  .220 Uiso d R 1 . . H
  H22I  .0118  .8359  .2672  .220 Uiso d R 1 . . H
  C228  .0717(5)  .9316(8)  .2746(2)  .093(3) Uani d . 1 . . C
  N229  .1175(3)  .8873(4)  .28411(15)  .0682(17) Uani d . 1 C . N
  C230  .1656(4)  .9201(7)  .2742(2)  .098(3) Uani d . 1 . . C
  H23B  .1981  .8854  .2809  .118 Uiso d R 1 C . H
  C231  .1726(5) 1.0028(10)  .2548(3)  .123(4) Uani d . 1 C . C
  H23C  .2082 1.0234  .2473  .147 Uiso d R 1 . . H
  C232  .1272(7) 1.0519(8)  .2465(3)  .130(4) Uani d . 1 . . C
  H23D  .1297 1.1107  .2336  .156 Uiso d R 1 C . H
  C233  .0758(6) 1.0179(10)  .2556(3)  .131(4) Uani d . 1 C . C
  H23E  .0427 1.0522  .2499  .157 Uiso d R 1 . . H
  N001  .6071(5)  .3943(8)  .0566(3)  .166(5) Uani d . 1 . . N
  C002  .6505(4)  .3285(8)  .0429(4)  .158(5) Uani d . 1 . . C
  C003  .5743(5)  .4448(9)  .0655(4)  .156(6) Uani d . 1 . . C
  H00A  .5833  .4670  .0869  .234 Uiso calc R 1 . . H
  H00B  .5398  .4103  .0660  .234 Uiso calc R 1 . . H
  H00C  .5715  .5007  .0514  .234 Uiso calc R 1 . . H
  P1  .26013(9)  .92401(17)  -.06706(6)  .0778(7) Uani d D 1 . . P
  F11  .3094(3)  .8994(6)  -.08917(16)  .182(3) Uani d D 1 . . F
  F12  .2110(3)  .9490(6)  -.0456(2)  .260(5) Uani d D 1 . . F
  F13  .2276(2)  .9489(4)  -.09878(15)  .169(3) Uani d D 1 . . F
  F14  .2943(2)  .8959(5)  -.03679(14)  .151(2) Uani d D 1 . . F
  F15  .2807(4) 1.0310(5)  -.06700(15)  .201(4) Uani d D 1 . . F
  F16  .2400(3)  .8171(4)  -.06801(18)  .192(3) Uani d D 1 . . F
  P2  .07893(10)  .29530(18)  .06015(7)  .0882(8) Uani d D 1 . . P
  F21  .1259(2)  .3715(5)  .0544(2)  .184(3) Uani d D 1 D . F
  F22  .0343(3)  .2234(5)  .0705(2)  .188(3) Uani d D 1 D . F
  F23  .0392(7)  .3810(9)  .0715(5)  .199(8) Uani d PD  .50 D 1 F
  F24  .1241(4)  .2156(7)  .0535(4)  .126(5) Uani d PD  .50 D 1 F
  F25  .0653(6)  .3133(14)  .0247(3)  .171(6) Uani d PD  .50 D 1 F
  F26  .0948(6)  .2866(12)  .0984(2)  .156(5) Uani d PD  .50 D 1 F
  F23B  .0349(6)  .3662(9)  .0469(4)  .133(5) Uiso d PD  .50 D 2 F
  F24B  .1211(7)  .2233(13)  .0744(5)  .172(8) Uiso d PD  .50 D 2 F
  F25B  .0683(7)  .2240(12)  .0322(4)  .182(6) Uiso d PD  .50 D 2 F
  F26B  .0771(7)  .3541(13)  .0918(4)  .148(5) Uiso d PD  .50 D 2 F
  P3  .21586(10)  .27360(19)  .19910(7)  .0905(8) Uani d D 1 . . P
  F31  .2308(3)  .3836(4)  .2043(2)  .188(3) Uani d D 1 E . F
  F32  .2042(4)  .1664(4)  .19303(17)  .213(4) Uani d D 1 E . F
  F33  .1962(8)  .2898(12)  .1639(3)  .230(10) Uani d PD  .50 E 3 F
  F34  .2366(5)  .2415(10)  .2337(2)  .148(5) Uani d PD  .50 E 3 F
  F35  .2754(4)  .2520(7)  .1849(3)  .123(4) Uani d PD  .50 E 3 F
  F36  .1561(3)  .2828(8)  .2115(5)  .151(6) Uani d PD  .50 E 3 F
  F33B  .1676(6)  .3441(12)  .1848(4)  .178(6) Uiso d PD  .50 E 4 F
  F34B  .2721(7)  .2760(19)  .2118(6)  .253(10) Uiso d PD  .50 E 4 F
  F35B  .2362(6)  .2858(9)  .1634(3)  .115(4) Uiso d PD  .50 E 4 F
  F36B  .1836(7)  .2770(10)  .2300(3)  .138(5) Uiso d PD  .50 E 4 F
  P4  .01625(11)  .2677(2)  .31101(7)  .0964(8) Uani d D 1 . . P
  F41  .0627(3)  .3149(6)  .29161(18)  .197(3) Uani d D 1 . . F
  F42  -.0296(2)  .2175(5)  .33201(15)  .161(2) Uani d D 1 . . F
  F43  .0573(2)  .1871(4)  .32399(15)  .139(2) Uani d D 1 . . F
  F44  -.0263(3)  .3447(5)  .29898(17)  .197(3) Uani d D 1 . . F
  F45  .0006(2)  .2005(4)  .28186(14)  .143(2) Uani d D 1 . . F
  F46  .0313(3)  .3337(4)  .34052(14)  .177(3) Uani d D 1 . . F
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
  Cu1  .0453(5)  .0644(6)  .0506(5)  -.0001(4)  -.0014(4)  .0049(4)
  N11  .059(4)  .067(4)  .068(5)  .001(3)  .002(3)  .007(3)
  C12  .076(6)  .098(8)  .150(10)  -.011(6)  .009(6)  .046(7)
  C13A  .077(9)  .067(9)  .135(15)  -.031(7)  .024(8)  .006(8)
  C14  .124(9)  .078(7)  .082(7)  .025(6)  .016(6)  .010(5)
  N15  .065(4)  .085(5)  .071(5)  .014(4)  -.017(4)  -.010(4)
  C16  .110(7)  .124(8)  .105(9)  .046(6)  -.043(7)  -.016(6)
  C17  .168(10)  .122(9)  .058(7)  .019(8)  -.044(7)  -.002(6)
  C18  .168(10)  .165(11)  .063(7)  .059(9)  -.024(7)  -.001(7)
  N19  .071(4)  .082(5)  .057(4)  .004(4)  .001(4)  -.008(3)
  C110  .110(8)  .157(9)  .077(7)  .047(7)  .014(6)  -.023(6)
  C11A  .065(9)  .133(14)  .134(14)  -.019(8)  .048(9)  -.055(11)
  C112  .088(7)  .127(8)  .078(7)  .029(6)  .007(6)  -.012(6)
  C113  .056(5)  .086(6)  .071(6)  -.007(4)  -.006(4)  .001(5)
  C114  .064(5)  .065(6)  .062(6)  .002(4)  -.013(4)  -.004(4)
  N115  .064(4)  .064(4)  .059(4)  .000(3)  -.009(4)  .003(3)
  C116  .082(6)  .083(6)  .071(6)  -.012(5)  -.013(5)  .002(5)
  C117  .117(8)  .078(6)  .079(7)  .010(6)  -.018(6)  .021(5)
  C118  .108(8)  .105(8)  .081(7)  .031(6)  -.034(6)  .009(6)
  C119  .088(6)  .098(7)  .080(7)  .014(6)  -.032(5)  .009(5)
  C120  .074(6)  .080(6)  .104(8)  .024(4)  .006(6)  -.020(5)
  C121  .053(5)  .077(6)  .067(6)  .003(4)  -.009(4)  -.007(5)
  N122  .058(4)  .075(5)  .096(6)  -.003(4)  -.011(4)  -.009(4)
  C123  .061(6)  .101(8)  .097(8)  -.002(5)  -.007(6)  .021(7)
  C124  .067(6)  .176(12)  .050(6)  -.010(7)  .006(5)  -.031(7)
  C125  .081(7)  .101(8)  .124(11)  .010(6)  .017(6)  -.049(7)
  C126  .066(5)  .121(8)  .072(7)  -.020(5)  .014(5)  -.049(6)
  C127  .138(9)  .098(8)  .136(10)  -.029(7)  .028(8)  -.055(7)
  C128  .080(6)  .075(6)  .087(7)  -.009(5)  .003(5)  -.018(5)
  N129  .062(4)  .065(4)  .056(5)  -.003(3)  -.011(4)  .002(3)
  C130  .080(6)  .093(6)  .067(6)  -.008(5)  .012(5)  -.007(5)
  C131  .054(6)  .104(7)  .102(8)  -.008(5)  .013(5)  .018(6)
  C132  .064(6)  .122(8)  .099(9)  -.030(6)  -.005(6)  .022(6)
  C133  .107(8)  .111(8)  .114(9)  -.055(6)  .005(7)  -.025(6)
  Cu2  .0938(7)  .0737(7)  .0598(7)  -.0255(5)  .0206(5)  -.0120(5)
  N21  .149(8)  .126(7)  .082(7)  -.047(6)  .011(6)  .001(5)
  N25  .063(5)  .169(8)  .107(7)  -.017(5)  .019(5)  -.062(6)
  N29  .075(5)  .109(5)  .064(5)  -.018(4)  .007(4)  -.007(4)
  C213  .188(14)  .125(11)  .165(14)  -.009(9)  -.006(11)  .086(10)
  C214  .108(7)  .038(6)  .171(12)  .006(5)  .018(7)  -.001(7)
  N215  .067(4)  .075(6)  .075(6)  -.014(3)  .007(4)  -.011(4)
  C216  .071(6)  .080(6)  .099(8)  -.010(4)  .017(5)  -.032(6)
  C217  .101(8)  .140(10)  .135(11)  -.015(7)  .020(7)  -.055(10)
  C218  .171(12)  .091(11)  .28(2)  -.009(9)  .100(15)  -.053(13)
  C219  .174(12)  .068(9)  .25(2)  -.004(7)  .062(13)  -.009(12)
  C220  .072(6)  .102(6)  .095(7)  .000(5)  -.010(5)  -.047(5)
  C221  .067(6)  .095(7)  .068(6)  .007(5)  -.005(5)  -.023(5)
  N222  .070(4)  .100(6)  .093(5)  .012(4)  -.002(4)  -.028(4)
  C223  .107(8)  .095(7)  .107(8)  .024(6)  .010(7)  -.032(5)
  C224  .060(7)  .145(10)  .158(12)  .033(6)  .017(7)  .006(8)
  C225  .088(8)  .173(12)  .158(12)  .000(8)  -.027(8)  -.044(9)
  C226  .066(6)  .153(9)  .097(8)  .017(6)  -.008(6)  -.038(6)
  C227  .094(9)  .325(19)  .132(12)  -.051(10)  -.016(8)  .037(13)
  C228  .124(9)  .107(8)  .047(6)  .014(7)  .000(6)  .012(5)
  N229  .078(5)  .065(4)  .061(5)  -.008(4)  .019(4)  -.007(3)
  C230  .110(8)  .083(7)  .101(8)  .003(6)  .038(6)  .017(6)
  C231  .122(10)  .133(11)  .113(10)  -.036(8)  .036(8)  .005(8)
  C232  .180(14)  .090(8)  .119(11)  -.019(9)  .015(11)  -.001(7)
  C233  .148(11)  .157(12)  .088(9)  .055(9)  -.003(8)  .008(8)
  N001  .130(10)  .118(9)  .250(14)  -.048(7)  .012(10)  .033(9)
  C002  .093(8)  .122(9)  .259(16)  .022(7)  .059(9)  -.011(9)
  C003  .076(8)  .116(10)  .277(18)  .008(7)  .034(10)  -.021(10)
  P1  .0665(15)  .083(2)  .0839(19)  -.0085(12)  .0014(14)  .0198(12)
  F11  .157(6)  .259(8)  .130(6)  .051(5)  .050(5)  .016(5)
  F12  .229(8)  .253(9)  .297(11)  .142(7)  .181(8)  .140(8)
  F13  .153(5)  .193(6)  .163(6)  -.049(4)  -.080(5)  .093(5)
  F14  .149(5)  .195(6)  .108(5)  .004(4)  -.040(4)  .032(4)
  F15  .352(10)  .132(5)  .120(5)  -.121(6)  -.013(6)  .008(4)
  F16  .238(8)  .129(5)  .209(8)  -.082(5)  -.073(6)  .059(5)
  P2  .0718(16)  .0799(17)  .113(2)  .0060(13)  -.0087(15)  -.0039(15)
  F21  .119(5)  .144(5)  .290(10)  -.030(4)  .006(5)  .029(6)
  F22  .117(5)  .165(6)  .280(10)  -.066(4)  .018(5)  .034(6)
  F23  .239(17)  .203(15)  .155(15)  .164(13)  .101(13)  .048(11)
  F24  .075(7)  .103(8)  .202(16)  .032(5)  .010(9)  -.058(9)
  F25  .193(13)  .259(17)  .062(9)  -.086(13)  -.033(9)  .058(10)
  F26  .227(15)  .161(12)  .081(9)  .031(11)  -.031(9)  .016(8)
  P3  .093(2)  .080(2)  .099(2)  -.0119(14)  .0112(16)  -.0011(14)
  F31  .192(7)  .111(5)  .262(9)  -.046(4)  .078(6)  -.051(5)
  F32  .363(11)  .106(5)  .169(7)  -.090(6)  .126(7)  -.041(4)
  F33  .254(19)  .30(2)  .136(14)  .185(17)  -.097(13)  -.030(13)
  F34  .105(8)  .276(15)  .063(7)  -.018(9)  -.028(6)  .067(8)
  F35  .087(7)  .133(9)  .149(12)  .026(6)  .065(7)  -.009(8)
  F36  .017(5)  .117(9)  .318(19)  -.001(5)  .008(8)  .005(11)
  P4  .0968(19)  .117(2)  .0751(18)  -.0030(17)  -.0017(16)  .0071(18)
  F41  .166(6)  .262(8)  .162(7)  -.082(6)  .030(5)  .063(6)
  F42  .118(4)  .235(6)  .130(5)  -.040(4)  .023(4)  .001(5)
  F43  .121(4)  .148(5)  .149(5)  .026(4)  -.025(4)  .014(4)
  F44  .230(8)  .211(7)  .150(6)  .108(6)  -.033(6)  .011(5)
  F45  .131(5)  .191(5)  .107(5)  .012(4)  -.014(4)  -.045(4)
  F46  .308(9)  .127(5)  .095(5)  -.047(5)  -.054(5)  -.005(4)
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
  Cu1 N129 . 2.094(6) Y
  Cu1 N115 . 2.109(6) Y
  Cu1 N11 . 2.149(6) Y
  Cu1 N15 . 2.181(6) Y
  Cu1 N19 . 2.283(6) Y
  Cu1 N122 . 2.420(7) Y
  N11 C113 . 1.481(9) ?
  N11 C12 . 1.493(9) ?
  N11 C112 . 1.509(9) ?
  C12 C13B . 1.38(3) ?
  C12 C13A . 1.447(14) ?
  C13A C14 . 1.456(14) ?
  C13B C14 . 1.57(3) ?
  C14 N15 . 1.473(10) ?
  N15 C16 . 1.496(10) ?
  N15 C120 . 1.504(9) ?
  C16 C17 . 1.494(11) ?
  C17 C18 . 1.383(12) ?
  C18 N19 . 1.466(10) ?
  N19 C127 . 1.446(10) ?
  N19 C110 . 1.486(9) ?
  C110 C11A . 1.421(11) ?
  C110 C11B . 1.431(15) ?
  C11A C112 . 1.426(12) ?
  C11B C112 . 1.411(15) ?
  C113 C114 . 1.470(9) ?
  C114 N115 . 1.343(8) ?
  C114 C119 . 1.368(10) ?
  N115 C116 . 1.347(8) ?
  C116 C117 . 1.392(10) ?
  C117 C118 . 1.366(11) ?
  C118 C119 . 1.370(11) ?
  C120 C121 . 1.466(10) ?
  C121 N122 . 1.339(9) ?
  C121 C126 . 1.389(10) ?
  N122 C123 . 1.347(11) ?
  C123 C124 . 1.344(11) ?
  C124 C125 . 1.359(12) ?
  C125 C126 . 1.361(12) ?
  C127 C128 . 1.505(11) ?
  C128 N129 . 1.310(9) ?
  C128 C133 . 1.385(11) ?
  N129 C130 . 1.327(9) ?
  C130 C131 . 1.358(10) ?
  C131 C132 . 1.325(11) ?
  C132 C133 . 1.343(12) ?
  Cu2 N229 . 2.049(6) Y
  Cu2 N215 . 2.058(7) Y
  Cu2 N21 . 2.063(8) Y
  Cu2 N25 . 2.200(7) Y
  Cu2 N29 . 2.329(7) Y
  Cu2 N222 . 2.473(7) Y
  N21 C212 . 1.31(3) ?
  N21 C213 . 1.448(14) ?
  N21 C22A . 1.54(3) ?
  N21 C22 . 1.66(2) ?
  N21 C21C . 1.70(4) ?
  C22 C23 . 1.43(3) ?
  C23 C24 . 1.74(3) ?
  C24 N25 . 1.35(2) ?
  C22A C23A . 1.10(3) ?
  C23A C24A . 1.49(4) ?
  C24A N25 . 1.88(3) ?
  N25 C26A . 1.35(2) ?
  N25 C220 . 1.481(9) ?
  N25 C26 . 1.719(15) ?
  C26 C27 . 1.374(16) ?
  C27 C28 . 1.365(18) ?
  C28 N29 . 1.479(16) ?
  C26A C27A . 1.44(3) ?
  C27A C28A . 1.35(3) ?
  C28A N29 . 1.54(2) ?
  N29 C227 . 1.357(13) ?
  N29 C21A . 1.457(17) ?
  N29 C210 . 1.66(3) ?
  C210 C211 .  .89(3) ?
  C211 C212 . 1.85(3) ?
  C21A C21B . 1.95(3) ?
  C21A C227 . 2.02(3) ?
  C21B C21C .  .79(4) ?
  C213 C214 . 1.450(16) ?
  C214 N215 . 1.325(10) ?
  C214 C219 . 1.414(17) ?
  N215 C216 . 1.345(10) ?
  C216 C217 . 1.376(12) ?
  C217 C218 . 1.335(16) ?
  C218 C219 . 1.37(2) ?
  C220 C221 . 1.487(10) ?
  C221 N222 . 1.327(9) ?
  C221 C226 . 1.364(10) ?
  N222 C223 . 1.353(10) ?
  C223 C224 . 1.387(13) ?
  C224 C225 . 1.357(13) ?
  C225 C226 . 1.351(12) ?
  C227 C228 . 1.490(13) ?
  C228 N229 . 1.324(10) ?
  C228 C233 . 1.413(13) ?
  N229 C230 . 1.318(10) ?
  C230 C231 . 1.390(12) ?
  C231 C232 . 1.333(14) ?
  C232 C233 . 1.383(14) ?
  N001 C003 . 1.114(12) ?
  N001 C002 . 1.493(15) ?
  P1 F12 . 1.527(6) ?
  P1 F16 . 1.530(6) ?
  P1 F15 . 1.533(6) ?
  P1 F11 . 1.545(6) ?
  P1 F14 . 1.551(5) ?
  P1 F13 . 1.570(5) ?
  P2 F22 . 1.520(6) ?
  P2 F25 . 1.524(9) ?
  P2 F25B . 1.528(13) ?
  P2 F26B . 1.533(12) ?
  P2 F24B . 1.533(14) ?
  P2 F23B . 1.538(12) ?
  P2 F21 . 1.558(6) ?
  P2 F24 . 1.564(8) ?
  P2 F23 . 1.581(9) ?
  P2 F26 . 1.634(10) ?
  P3 F34B . 1.466(15) ?
  P3 F36B . 1.502(12) ?
  P3 F32 . 1.500(6) ?
  P3 F33 . 1.549(11) ?
  P3 F36 . 1.545(8) ?
  P3 F31 . 1.548(6) ?
  P3 F35B . 1.566(11) ?
  P3 F34 . 1.580(8) ?
  P3 F35 . 1.589(8) ?
  P3 F33B . 1.625(13) ?
  P4 F41 . 1.526(6) ?
  P4 F44 . 1.552(6) ?
  P4 F46 . 1.558(6) ?
  P4 F45 . 1.559(6) ?
  P4 F42 . 1.568(6) ?
  P4 F43 . 1.573(6) ?