#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005577.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_2005577
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2707
_journal_page_last 	2710
_publ_section_title 	
;
Chloro(2,3,7,8,12,13,17,18-octaethylporphinato)gallium(III)
;
_chemical_formula_moiety 	'[Ga (C36 H44 N4) Cl1] , 1.45C H2 Cl2'
_chemical_formula_sum 	'C37.45 H46.9 Cl3.9 Ga N4'
_chemical_formula_weight 	760.36
_symmetry_cell_setting 	triclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
_symmetry_space_group_name_H-M 	'P -1'
_cell_length_a 	10.0660(7)
_cell_length_b 	13.7530(14)
_cell_length_c 	14.729(2)
_cell_angle_alpha 	66.52(2)
_cell_angle_beta 	80.500(12)
_cell_angle_gamma 	75.870(14)
_cell_volume 	1808.4(4)
_cell_formula_units_Z 	2
_exptl_crystal_density_diffrn 	1.396
_cell_measurement_temperature 	127(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
 Ga 1 0.24043(6) 0.12171(4) 0.17811(4) 0.01520(14)
 Cl 1 0.40912(12) 0.21629(10) 0.12336(10) 0.0210(3)
 N(1) 1 0.1958(4) 0.1149(3) 0.0513(3) 0.0140(8)
 N(2) 1 0.0727(4) 0.2424(3) 0.1635(3) 0.0150(8)
 N(3) 1 0.2233(4) 0.0931(3) 0.3260(3) 0.0168(8)
 N(4) 1 0.3510(4) -0.0319(3) 0.2110(3) 0.0148(8)
 C(a1) 1 0.2622(5) 0.0413(4) 0.0081(4) 0.0140(9)
 C(a2) 1 0.1122(5) 0.1937(4) -0.0184(4) 0.0171(10)
 C(a3) 1 0.0053(5) 0.3048(4) 0.0797(4) 0.0178(10)
 C(a4) 1 0.0205(5) 0.2933(4) 0.2303(4) 0.0171(10)
 C(a5) 1 0.1456(5) 0.1606(4) 0.3723(4) 0.0191(10)
 C(a6) 1 0.3021(5) 0.0124(4) 0.3971(4) 0.0194(10)
 C(a7) 1 0.4165(5) -0.0943(4) 0.2968(4) 0.0185(10)
 C(a8) 1 0.3999(5) -0.0849(4) 0.1463(4) 0.0173(10)
 C(m1) 1 0.3594(5) -0.0501(4) 0.0522(4) 0.0170(10)
 H(m1) 1 0.4009 -0.0915 0.0146 0.020
 C(m2) 1 0.0242(5) 0.2825(4) -0.0058(4) 0.0167(9)
 H(m2) 1 -0.0262 0.3311 -0.0590 0.020
 C(m3) 1 0.0549(5) 0.2550(4) 0.3270(4) 0.0212(10)
 H(m3) 1 0.0135 0.2964 0.3646 0.025
 C(m4) 1 0.3955(5) -0.0733(4) 0.3823(4) 0.0198(10)
 H(m4) 1 0.4484 -0.1205 0.4345 0.024
 C(b1) 1 0.2176(5) 0.0736(4) -0.0896(4) 0.0166(10)
 C(b2) 1 0.1251(5) 0.1687(4) -0.1072(4) 0.0159(9)
 C(b3) 1 -0.0902(5) 0.3961(4) 0.0924(4) 0.0198(10)
 C(b4) 1 -0.0796(5) 0.3907(4) 0.1852(4) 0.0200(10)
 C(b5) 1 0.1746(5) 0.1185(4) 0.4751(4) 0.0206(10)
 C(b6) 1 0.2737(5) 0.0265(4) 0.4907(4) 0.0208(10)
 C(b7) 1 0.5079(5) -0.1888(4) 0.2846(4) 0.0176(10)
 C(b8) 1 0.4967(5) -0.1825(4) 0.1913(4) 0.0163(10)
 C(11) 1 0.2638(5) 0.0101(4) -0.1551(4) 0.0208(10)
 H(11a) 1 0.3615 -0.0193 -0.1509 0.025
 H(11b) 1 0.2489 0.0578 -0.2234 0.025
 C(12) 1 0.1868(7) -0.0826(5) -0.1261(5) 0.0360(15)
 H(12a) 1 0.2180 -0.1198 -0.1682 0.054
 H(12b) 1 0.0938 -0.0548 -0.1311 0.054
 H(12c) 1 0.2023 -0.1292 -0.0615 0.054
 C(21) 1 0.0449(5) 0.2337(4) -0.1960(4) 0.0207(10)
 H(21a) 1 0.0944 0.2189 -0.2529 0.025
 H(21b) 1 0.0370 0.3100 -0.2101 0.025
 C(22) 1 -0.0984(6) 0.2092(5) -0.1819(4) 0.0297(13)
 H(22a) 1 -0.1493 0.2571 -0.2424 0.045
 H(22b) 1 -0.1496 0.2231 -0.1223 0.045
 H(22c) 1 -0.0908 0.1314 -0.1716 0.045
 C(31) 1 -0.1878(5) 0.4760(4) 0.0186(4) 0.0242(11)
 H(31a) 1 -0.1416 0.4934 -0.0475 0.029
 H(31b) 1 -0.2154 0.5420 0.0320 0.029
 C(32) 1 -0.3155(5) 0.4331(5) 0.0220(5) 0.0328(14)
 H(32a) 1 -0.3798 0.4891 -0.0192 0.049
 H(32b) 1 -0.3551 0.4084 0.0880 0.049
 H(32c) 1 -0.2907 0.3753 -0.0007 0.049
 C(41) 1 -0.1538(5) 0.4681(4) 0.2334(4) 0.0232(11)
 H(41a) 1 -0.1830 0.5381 0.1820 0.028
 H(41b) 1 -0.0904 0.4766 0.2713 0.028
 C(42) 1 -0.2782(6) 0.4338(5) 0.3015(5) 0.0353(15)
 H(42a) 1 -0.3225 0.4895 0.3298 0.053
 H(42b) 1 -0.2491 0.3636 0.3561 0.053
 H(42c) 1 -0.3446 0.4259 0.2632 0.053
 C(51) 1 0.1007(6) 0.1647(5) 0.5500(4) 0.0315(13)
 H(51a) 1 0.0890 0.2429 0.5207 0.038
 H(51b) 1 0.1560 0.1388 0.6061 0.038
 C(52) 1 -0.0397(8) 0.1339(7) 0.5864(6) 0.051(2)
 H(52a) 1 -0.0943 0.1586 0.5312 0.076
 H(52b) 1 -0.0846 0.1667 0.6326 0.076
 H(52c) 1 -0.0284 0.0570 0.6183 0.076
 C(61) 1 0.3363(6) -0.0497(4) 0.5857(4) 0.0261(12)
 H(61a) 1 0.3302 -0.0110 0.6292 0.031
 H(61b) 1 0.4328 -0.0760 0.5712 0.031
 C(62) 1 0.2654(8) -0.1453(5) 0.6385(5) 0.038(2)
 H(62a) 1 0.3053 -0.1893 0.6973 0.057
 H(62b) 1 0.2744 -0.1842 0.5984 0.057
 H(62c) 1 0.1732 -0.1206 0.6521 0.057
 C(71) 1 0.5903(6) -0.2765(4) 0.3642(4) 0.0258(12)
 H(71a) 1 0.6245 -0.2448 0.4017 0.031
 H(71b) 1 0.6689 -0.3128 0.3340 0.031
 C(72) 1 0.5062(7) -0.3593(5) 0.4348(5) 0.0367(15)
 H(72a) 1 0.5631 -0.4159 0.4798 0.055
 H(72b) 1 0.4679 -0.3863 0.3984 0.055
 H(72c) 1 0.4361 -0.3262 0.4692 0.055
 C(81) 1 0.5684(5) -0.2605(4) 0.1433(4) 0.0194(10)
 H(81a) 1 0.6502 -0.3034 0.1773 0.023
 H(81b) 1 0.5973 -0.2202 0.0750 0.023
 C(82) 1 0.4793(6) -0.3360(4) 0.1444(5) 0.0287(13)
 H(82a) 1 0.5301 -0.3835 0.1134 0.043
 H(82b) 1 0.4005 -0.2949 0.1098 0.043
 H(82c) 1 0.4521 -0.3766 0.2108 0.043
 C(s1) 1 0.3337(7) 0.3939(5) 0.2528(5) 0.0376(15)
 Cl(s1) 1 0.2006(2) 0.50380(14) 0.2520(2) 0.0496(5)
 Cl(s2) 1 0.3870(2) 0.3160(2) 0.3712(2) 0.0617(6)
 C(s2) 0.449(5) 0.079(2) -0.5400(16) 0.515(2) 0.068(8)
 Cl(s3) 0.449(5) 0.1405(6) -0.4248(5) 0.4843(4) 0.065(2)
 Cl(s4) 0.449(5) -0.0877(6) -0.5104(7) 0.4720(5) 0.076(2)