#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004760.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_2004760
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    	C52
_journal_page_first    	876
_journal_page_last    	879
_publ_section_title    	
;
Bis(triphenylphosphine)iminium Nitrito(phthalocyaninato)zincate Hydrate
;
_chemical_formula_iupac    	'(C36 H30 N P2)[Zn (N O2) (C32 H16 N8)], H2 O1'
_chemical_formula_sum    	'C68 H48 N10 O3 P2 Zn'
_chemical_formula_structural    	'^b^(PNP)[Zn(ONO)Pc^2-^].H~2~O'
_chemical_formula_weight    	1180.47
_symmetry_cell_setting    	triclinic
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_symmetry_space_group_name_H-M    	'P -1'
_cell_length_a    	12.6439(15)
_cell_length_b    	13.677(2)
_cell_length_c    	17.107(3)
_cell_angle_alpha    	67.357(10)
_cell_angle_beta    	85.069(12)
_cell_angle_gamma    	86.429(10)
_cell_volume    	2718.9(6)
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	1.442
_cell_measurement_temperature    	208(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn 1 0.54228(2) 0.30468(2) 0.93504(2) 0.02546(9)
O1 1 0.53721(15) 0.28829(15) 0.82070(12) 0.0430(5)
O2 1 0.5624(2) 0.3533(2) 0.68999(13) 0.0691(7)
N(L) 1 0.5538(2) 0.3661(2) 0.7578(2) 0.0497(6)
N1 1 0.62214(14) 0.16826(14) 1.00074(12) 0.0258(4)
N2 1 0.68061(14) 0.38059(14) 0.91805(12) 0.0258(4)
N3 1 0.46766(14) 0.44581(14) 0.92043(12) 0.0263(4)
N4 1 0.40965(14) 0.23472(15) 1.00583(12) 0.0261(4)
N5 1 0.47645(14) 0.05426(15) 1.07612(12) 0.0265(4)
N6 1 0.61621(15) 0.56318(14) 0.86942(12) 0.0263(4)
N7 1 0.28765(15) 0.3869(2) 0.96424(12) 0.0278(4)
N8 1 0.80257(14) 0.22834(15) 0.95893(12) 0.0264(4)
C1 1 0.5791(2) 0.0733(2) 1.05149(14) 0.0257(5)
C2 1 0.6639(2) -0.0075(2) 1.07923(14) 0.0261(5)
C3 1 0.6651(2) -0.1161(2) 1.12613(14) 0.0299(6)
HC3 1 0.6026(2) -0.1515(2) 1.14970(14) 0.036
C4 1 0.7626(2) -0.1695(2) 1.1365(2) 0.0339(6)
HC4 1 0.7652(2) -0.2424(2) 1.1669(2) 0.041
C5 1 0.8572(2) -0.1173(2) 1.1027(2) 0.0327(6)
HC5 1 0.9215(2) -0.1556(2) 1.1113(2) 0.039
C6 1 0.8567(2) -0.0093(2) 1.05651(15) 0.0291(5)
HC6 1 0.9196(2) 0.0261(2) 1.03435(15) 0.035
C7 1 0.7589(2) 0.0446(2) 1.04435(14) 0.0259(5)
C8 1 0.7302(2) 0.1550(2) 0.99625(14) 0.0255(5)
C9 1 0.7787(2) 0.3319(2) 0.92511(14) 0.0255(5)
C10 1 0.8594(2) 0.4116(2) 0.89367(14) 0.0260(5)
C11 1 0.9700(2) 0.4043(2) 0.8859(2) 0.0314(6)
HC11 1 1.0059(2) 0.3388(2) 0.9025(2) 0.038
C12 1 1.0243(2) 0.4973(2) 0.8527(2) 0.0380(6)
HC12 1 1.0980(2) 0.4946(2) 0.8459(2) 0.046
C13 1 0.9705(2) 0.5954(2) 0.8293(2) 0.0410(7)
HC13 1 1.0092(2) 0.6569(2) 0.8077(2) 0.049
C14 1 0.8608(2) 0.6031(2) 0.8374(2) 0.0348(6)
HC14 1 0.8253(2) 0.6687(2) 0.8219(2) 0.042
C15 1 0.8057(2) 0.5098(2) 0.86933(14) 0.0275(5)
C16 1 0.6925(2) 0.4876(2) 0.88513(14) 0.0255(5)
C17 1 0.5132(2) 0.5424(2) 0.88691(14) 0.0253(5)
C18 1 0.4302(2) 0.6253(2) 0.87168(14) 0.0263(5)
C19 1 0.4331(2) 0.7349(2) 0.84162(15) 0.0310(6)
HC19 1 0.4974(2) 0.7692(2) 0.82721(15) 0.037
C20 1 0.3371(2) 0.7915(2) 0.8337(2) 0.0344(6)
HC20 1 0.3369(2) 0.8652(2) 0.8119(2) 0.041
C21 1 0.2412(2) 0.7403(2) 0.8578(2) 0.0360(6)
HC21 1 0.1780(2) 0.7803(2) 0.8512(2) 0.043
C22 1 0.2379(2) 0.6309(2) 0.8914(2) 0.0326(6)
HC22 1 0.1738(2) 0.5966(2) 0.9096(2) 0.039
C23 1 0.3337(2) 0.5740(2) 0.89702(14) 0.0268(5)
C24 1 0.3603(2) 0.4606(2) 0.92937(14) 0.0260(5)
C25 1 0.3117(2) 0.2842(2) 1.00212(14) 0.0265(5)
C26 1 0.2329(2) 0.2060(2) 1.04879(14) 0.0267(5)
C27 1 0.1231(2) 0.2148(2) 1.06319(15) 0.0308(6)
HC27 1 0.0870(2) 0.2801(2) 1.04300(15) 0.037
C28 1 0.0701(2) 0.1224(2) 1.1087(2) 0.0333(6)
HC28 1 -0.0033(2) 0.1256(2) 1.1186(2) 0.040
C29 1 0.1240(2) 0.0250(2) 1.1399(2) 0.0358(6)
HC29 1 0.0859(2) -0.0358(2) 1.1696(2) 0.043
C30 1 0.2333(2) 0.0163(2) 1.12780(15) 0.0320(6)
HC30 1 0.2693(2) -0.0489(2) 1.15011(15) 0.038
C31 1 0.2874(2) 0.1081(2) 1.08132(14) 0.0268(5)
C32 1 0.3995(2) 0.1295(2) 1.05404(14) 0.0254(5)
P1 1 0.75357(5) 0.13819(5) 0.47463(4) 0.02516(15)
C1A 1 0.6380(2) 0.2242(2) 0.45126(14) 0.0267(5)
C2A 1 0.5892(2) 0.2532(2) 0.5153(2) 0.0349(6)
HC2A 1 0.6054(2) 0.2157(2) 0.5713(2) 0.042
C3A 1 0.5165(2) 0.3373(2) 0.4962(2) 0.0416(7)
HC3A 1 0.4849(2) 0.3577(2) 0.5390(2) 0.050
C4A 1 0.4910(2) 0.3911(2) 0.4133(2) 0.0430(7)
HC4A 1 0.4433(2) 0.4488(2) 0.4002(2) 0.052
C5A 1 0.5354(2) 0.3603(2) 0.3500(2) 0.0403(7)
HC5A 1 0.5153(2) 0.3952(2) 0.2948(2) 0.048
C6A 1 0.6101(2) 0.2776(2) 0.3681(2) 0.0325(6)
HC6A 1 0.6415(2) 0.2578(2) 0.3250(2) 0.039
C1B 1 0.7260(2) 0.0347(2) 0.57665(15) 0.0281(5)
C2B 1 0.6261(2) -0.0078(2) 0.5992(2) 0.0389(6)
HC2B 1 0.5710(2) 0.0222(2) 0.5639(2) 0.047
C3B 1 0.6076(2) -0.0943(2) 0.6736(2) 0.0438(7)
HC3B 1 0.5402(2) -0.1223(2) 0.6884(2) 0.053
C4B 1 0.6889(2) -0.1394(2) 0.7261(2) 0.0411(7)
HC4B 1 0.6769(2) -0.1984(2) 0.7759(2) 0.049
C5B 1 0.7881(2) -0.0969(2) 0.7046(2) 0.0391(6)
HC5B 1 0.8426(2) -0.1269(2) 0.7405(2) 0.047
C6B 1 0.8074(2) -0.0100(2) 0.6302(2) 0.0336(6)
HC6B 1 0.8746(2) 0.0184(2) 0.6162(2) 0.040
C1C 1 0.7721(2) 0.0715(2) 0.40172(15) 0.0294(5)
C2C 1 0.6903(2) 0.0161(2) 0.3906(2) 0.0395(6)
HC2C 1 0.6237(2) 0.0180(2) 0.4178(2) 0.047
C3C 1 0.7061(3) -0.0415(2) 0.3400(2) 0.0510(8)
HC3C 1 0.6502(3) -0.0776(2) 0.3326(2) 0.061
C4C 1 0.8043(3) -0.0458(2) 0.3003(2) 0.0542(8)
HC4C 1 0.8153(3) -0.0852(2) 0.2664(2) 0.065
C5C 1 0.8867(3) 0.0084(2) 0.3110(2) 0.0529(8)
HC5C 1 0.9533(3) 0.0052(2) 0.2843(2) 0.063
C6C 1 0.8710(2) 0.0677(2) 0.3611(2) 0.0391(6)
HC6C 1 0.9266(2) 0.1048(2) 0.3675(2) 0.047
P2 1 0.89980(5) 0.29772(5) 0.47986(4) 0.02624(15)
C1D 1 0.9066(2) 0.2824(2) 0.58861(15) 0.0283(5)
C2D 1 0.8146(2) 0.2627(2) 0.6425(2) 0.0380(6)
HC2D 1 0.7506(2) 0.2555(2) 0.6225(2) 0.046
C3D 1 0.8177(2) 0.2536(2) 0.7254(2) 0.0380(6)
HC3D 1 0.7559(2) 0.2412(2) 0.7609(2) 0.046
C4D 1 0.9122(2) 0.2631(2) 0.7555(2) 0.0377(6)
HC4D 1 0.9145(2) 0.2559(2) 0.8117(2) 0.045
C5D 1 1.0036(2) 0.2831(2) 0.7026(2) 0.0398(6)
HC5D 1 1.0674(2) 0.2899(2) 0.7231(2) 0.048
C6D 1 1.0011(2) 0.2930(2) 0.6198(2) 0.0335(6)
HC6D 1 1.0630(2) 0.3068(2) 0.5844(2) 0.040
C1E 1 1.0325(2) 0.3197(2) 0.43179(15) 0.0276(5)
C2E 1 1.1040(2) 0.2337(2) 0.4494(2) 0.0378(6)
HC2E 1 1.0822(2) 0.1660(2) 0.4839(2) 0.045
C3E 1 1.2073(2) 0.2492(2) 0.4158(2) 0.0451(7)
HC3E 1 1.2556(2) 0.1920(2) 0.4283(2) 0.054
C4E 1 1.2394(2) 0.3489(2) 0.3637(2) 0.0454(7)
HC4E 1 1.3089(2) 0.3585(2) 0.3401(2) 0.054
C5E 1 1.1694(2) 0.4346(2) 0.3463(2) 0.0429(7)
HC5E 1 1.1919(2) 0.5020(2) 0.3115(2) 0.051
C6E 1 1.0658(2) 0.4205(2) 0.3805(2) 0.0344(6)
HC6E 1 1.0185(2) 0.4784(2) 0.3691(2) 0.041
C1F 1 0.8226(2) 0.4176(2) 0.42880(15) 0.0289(5)
C2F 1 0.7940(2) 0.4878(2) 0.4686(2) 0.0370(6)
HC2F 1 0.8129(2) 0.4721(2) 0.5236(2) 0.044
C3F 1 0.7378(2) 0.5809(2) 0.4268(2) 0.0446(7)
HC3F 1 0.7195(2) 0.6280(2) 0.4534(2) 0.054
C4F 1 0.7088(2) 0.6035(2) 0.3457(2) 0.0474(7)
HC4F 1 0.6695(2) 0.6653(2) 0.3180(2) 0.057
C5F 1 0.7376(2) 0.5354(2) 0.3055(2) 0.0470(7)
HC5F 1 0.7185(2) 0.5515(2) 0.2505(2) 0.056
C6F 1 0.7951(2) 0.4427(2) 0.3466(2) 0.0373(6)
HC6F 1 0.8154(2) 0.3971(2) 0.3188(2) 0.045
N(K) 1 0.85914(15) 0.1963(2) 0.46996(13) 0.0308(5)
O(S) 1 0.5500(2) 0.1213(2) 0.7309(2) 0.0785(8)
H1S 1 0.5443(35) 0.0765(36) 0.7798(29) 0.105(17)
H2S 1 0.5448(38) 0.1891(41) 0.7399(30) 0.134(18)