#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000052.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_8000052
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            1034
_publ_section_title
;
 Rhenium Complexes of N-Methyl N-Confused Tetraphenylporphyrin and Its
 Normal Isomer
;
_chemical_formula_sum 'C49 H33 Cl2 N4 O3 Re'
loop_
_publ_author_name
 'Motoki Toganoh'
 'Hiroyuki Furuta'
_cell_measurement_temperature  223(2)
_diffrn_ambient_temperature    223(2)
_cell_length_a       12.3463(8)
_cell_length_b       12.8810(9)
_cell_length_c       14.4269(10)
_cell_angle_alpha    93.135(1)
_cell_angle_beta     107.516(1)
_cell_angle_gamma    108.516(1)
_cell_volume          2045.86
_symmetry_space_group_name_H-M    'P -1'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 1 0.7836(6) 0.5511(5) 0.4208(4) 0.529(9) 0.0407(17) Uani d P A 1
H1 1 0.7702 0.5815 0.3624 0.529(9) 0.049 Uiso calc PR A 1
C2 1 0.8835(7) 0.5993(5) 0.5107(5) 1 0.0373(16) Uani d . . .
C3 1 0.8668(6) 0.5251(5) 0.5768(4) 1 0.0305(14) Uani d . A .
H2 1 0.9200 0.5328 0.6411 1 0.037 Uiso calc R . .
C4 1 0.7581(6) 0.4381(5) 0.5308(4) 1 0.0301(14) Uani d . . .
N1 1 0.7150(5) 0.4582(5) 0.4347(4) 0.529(9) 0.0398(17) Uani d PD A 1
C5 1 0.6942(5) 0.3523(5) 0.5733(4) 1 0.0300(14) Uani d . A .
C6 1 0.7117(5) 0.3664(4) 0.6733(5) 1 0.0296(14) Uani d . . .
C7 1 0.6692(6) 0.2758(5) 0.7229(5) 1 0.0341(15) Uani d . A .
H3 1 0.6278 0.2010 0.6932 1 0.041 Uiso calc R . .
C8 1 0.6983(6) 0.3155(5) 0.8172(5) 1 0.0333(15) Uani d . . .
H4 1 0.6820 0.2741 0.8662 1 0.040 Uiso calc R A .
C9 1 0.7596(5) 0.4342(4) 0.8309(4) 1 0.0280(13) Uani d . A .
N2 1 0.7698(4) 0.4655(4) 0.7438(3) 1 0.0277(11) Uani d . A .
C10 1 0.8040(6) 0.5019(5) 0.9244(5) 1 0.0305(14) Uani d . . .
C11 1 0.8880(6) 0.6079(5) 0.9480(5) 1 0.0372(16) Uani d . A .
C12 1 0.9561(6) 0.6731(5) 1.0442(5) 1 0.0413(17) Uani d . . .
H5 1 0.9456 0.6540 1.1036 1 0.050 Uiso calc R A .
C13 1 1.0377(6) 0.7663(5) 1.0346(5) 1 0.0440(18) Uani d . A .
H6 1 1.0959 0.8232 1.0857 1 0.053 Uiso calc R . .
C14 1 1.0183(6) 0.7616(5) 0.9298(5) 1 0.0396(16) Uani d . . .
N3 1 0.9241(4) 0.6680(4) 0.8785(4) 1 0.0335(12) Uani d . A .
C15 1 1.0882(6) 0.8379(5) 0.8875(5) 1 0.0393(16) Uani d . A .
C16 1 1.0789(6) 0.8224(5) 0.7877(5) 1 0.0374(16) Uani d . . .
C17 1 1.1664(7) 0.8968(5) 0.7525(5) 1 0.0466(19) Uani d . A .
H7 1 1.2351 0.9573 0.7909 1 0.056 Uiso calc R . .
C18 1 1.1326(7) 0.8645(5) 0.6552(5) 1 0.0444(18) Uani d . . .
H8 1 1.1717 0.8990 0.6125 1 0.053 Uiso calc R A .
C19 1 1.0250(6) 0.7666(5) 0.6282(5) 1 0.0377(16) Uani d . A .
N4 1 0.9929(5) 0.7407(4) 0.7119(4) 1 0.0346(13) Uani d . A .
C20 1 0.9665(6) 0.7076(5) 0.5321(5) 1 0.0377(16) Uani d . A .
C21 1 0.5949(9) 0.4133(11) 0.3631(9) 0.529(9) 0.046(4) Uani d PD A 1
H9 1 0.5879 0.4591 0.3120 0.529(9) 0.069 Uiso calc PR A 1
H10 1 0.5358 0.4122 0.3950 0.529(9) 0.069 Uiso calc PR A 1
H11 1 0.5800 0.3383 0.3339 0.529(9) 0.069 Uiso calc PR A 1
C22 1 0.6074(6) 0.2476(5) 0.5085(5) 1 0.0347(15) Uani d . . .
C23 1 0.6400(7) 0.1973(5) 0.4384(5) 1 0.0435(17) Uani d . A .
H12 1 0.7188 0.2281 0.4359 1 0.052 Uiso calc R . .
C24 1 0.5585(8) 0.1028(6) 0.3726(6) 1 0.061(2) Uani d . . .
H13 1 0.5819 0.0702 0.3257 1 0.074 Uiso calc R A .
C25 1 0.4442(8) 0.0574(6) 0.3759(6) 1 0.060(2) Uani d . A .
H14 1 0.3884 -0.0061 0.3306 1 0.071 Uiso calc R . .
C26 1 0.4099(7) 0.1050(6) 0.4465(6) 1 0.058(2) Uani d . . .
H15 1 0.3315 0.0726 0.4496 1 0.070 Uiso calc R A .
C27 1 0.4906(6) 0.1990(5) 0.5114(5) 1 0.0427(17) Uani d . A .
H16 1 0.4668 0.2310 0.5584 1 0.051 Uiso calc R . .
C28 1 0.7623(6) 0.4505(5) 1.0045(5) 1 0.0329(15) Uani d . A .
C29 1 0.6411(6) 0.4214(5) 0.9952(5) 1 0.0378(16) Uani d . . .
H17 1 0.5861 0.4336 0.9395 1 0.045 Uiso calc R A .
C30 1 0.6009(7) 0.3739(6) 1.0688(6) 1 0.0485(19) Uani d . A .
H18 1 0.5186 0.3544 1.0626 1 0.058 Uiso calc R . .
C31 1 0.6797(7) 0.3556(6) 1.1496(5) 1 0.051(2) Uani d . . .
H19 1 0.6516 0.3233 1.1987 1 0.061 Uiso calc R A .
C32 1 0.7989(7) 0.3839(5) 1.1594(5) 1 0.0464(18) Uani d . A .
H20 1 0.8529 0.3714 1.2155 1 0.056 Uiso calc R . .
C33 1 0.8419(6) 0.4315(5) 1.0868(5) 1 0.0387(16) Uani d . . .
H21 1 0.9244 0.4506 1.0938 1 0.046 Uiso calc R A .
C34 1 1.1863(7) 0.9377(5) 0.9560(5) 1 0.0438(18) Uani d . . .
C35 1 1.3009(7) 0.9362(6) 1.0009(6) 1 0.055(2) Uani d . A .
H22 1 1.3197 0.8734 0.9865 1 0.065 Uiso calc R . .
C36 1 1.3902(8) 1.0293(7) 1.0688(7) 1 0.064(2) Uani d . . .
H23 1 1.4690 1.0290 1.0992 1 0.077 Uiso calc R A .
C37 1 1.3613(8) 1.1201(7) 1.0900(6) 1 0.061(2) Uani d . A .
H24 1 1.4200 1.1814 1.1364 1 0.074 Uiso calc R . .
C38 1 1.2479(9) 1.1220(6) 1.0444(7) 1 0.070(3) Uani d . . .
H25 1 1.2293 1.1851 1.0585 1 0.084 Uiso calc R A .
C39 1 1.1595(7) 1.0306(5) 0.9770(6) 1 0.055(2) Uani d . A .
H26 1 1.0816 1.0323 0.9458 1 0.066 Uiso calc R . .
C40 1 0.9982(7) 0.7612(5) 0.4501(5) 1 0.0391(16) Uani d . . .
C41 1 0.9950(8) 0.8675(5) 0.4371(6) 1 0.055(2) Uani d . A .
H27 1 0.9706 0.9057 0.4797 1 0.066 Uiso calc R . .
C42 1 1.0274(8) 0.9161(5) 0.3624(6) 1 0.058(2) Uani d . . .
H28 1 1.0245 0.9872 0.3541 1 0.070 Uiso calc R A .
C43 1 1.0644(7) 0.8619(5) 0.2991(5) 1 0.0451(18) Uani d . A .
H29 1 1.0889 0.8964 0.2495 1 0.054 Uiso calc R . .
C44 1 1.0647(6) 0.7559(5) 0.3100(4) 1 0.0353(15) Uani d . . .
H30 1 1.0876 0.7175 0.2663 1 0.042 Uiso calc R A .
C45 1 1.0322(5) 0.7067(5) 0.3838(4) 1 0.0296(14) Uani d . A .
H31 1 1.0328 0.6346 0.3900 1 0.036 Uiso calc R . .
C46 1 0.8165(6) 0.8073(5) 0.7460(5) 1 0.0414(17) Uani d . A .
O1 1 0.8190(5) 0.8969(3) 0.7530(4) 1 0.0484(13) Uani d . . .
C47 1 0.6944(6) 0.6339(5) 0.6009(5) 1 0.0375(16) Uani d . A .
O2 1 0.6300(5) 0.6221(4) 0.5215(4) 1 0.0490(12) Uani d . . .
C48 1 0.6678(7) 0.6248(4) 0.7713(5) 1 0.0424(18) Uani d . A .
O3 1 0.5817(6) 0.6128(4) 0.7971(5) 1 0.076(2) Uani d . . .
Re1 1 0.80265(3) 0.65495(2) 0.733784(19) 1 0.03168(10) Uani d . . .
C49 1 0.7134(11) -0.1977(9) 0.1783(11) 1 0.150(7) Uani d . . .
H32 1 0.6755 -0.1569 0.1313 0.535(15) 0.180 Uiso calc PR B 3
H33 1 0.8006 -0.1548 0.2029 0.535(15) 0.180 Uiso calc PR B 3
H34 1 0.7961 -0.1501 0.2183 0.465(15) 0.180 Uiso calc PR B 4
H35 1 0.6938 -0.1752 0.1133 0.465(15) 0.180 Uiso calc PR B 4
C50 1 0.7150(5) 0.4582(5) 0.4347(4) 0.47 0.0398(17) Uani d P A 2
H36 1 0.6443 0.4098 0.3858 0.471(9) 0.048 Uiso calc PR A 2
N5 1 0.7836(6) 0.5511(5) 0.4208(4) 0.47 0.0407(17) Uani d PD A 2
C51 1 0.7360(11) 0.5948(9) 0.3333(8) 0.471(9) 0.030(3) Uani d PD A 2
H37 1 0.6555 0.5439 0.2947 0.471(9) 0.045 Uiso calc PR A 2
H38 1 0.7890 0.6034 0.2942 0.471(9) 0.045 Uiso calc PR A 2
H39 1 0.7316 0.6664 0.3523 0.471(9) 0.045 Uiso calc PR A 2
Cl1 1 0.6586(14) -0.1903(9) 0.2858(14) 0.535(15) 0.156(6) Uani d P B 3
Cl2 1 0.6167(7) -0.1865(7) 0.2320(6) 0.465(15) 0.063(2) Uani d P B 4
Cl3 1 0.7011(5) -0.3524(6) 0.1652(8) 0.465(15) 0.068(3) Uani d P B 4
Cl4 1 0.6967(4) -0.3142(5) 0.1138(5) 0.535(15) 0.056(2) Uani d P B 3
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.079(5) 0.029(3) 0.024(3) 0.007(3) 0.024(3) 0.025(3)
C2 0.074(5) 0.026(3) 0.031(4) 0.009(3) 0.034(4) 0.026(3)
C3 0.046(4) 0.025(3) 0.026(3) 0.004(3) 0.017(3) 0.015(3)
C4 0.046(4) 0.027(3) 0.025(3) 0.002(3) 0.016(3) 0.019(3)
N1 0.054(4) 0.043(4) 0.027(3) 0.006(3) 0.013(3) 0.025(3)
C5 0.032(3) 0.027(3) 0.031(3) 0.003(3) 0.007(3) 0.014(3)
C6 0.032(3) 0.019(3) 0.038(4) 0.003(3) 0.015(3) 0.008(3)
C7 0.036(4) 0.026(3) 0.038(4) 0.003(3) 0.014(3) 0.008(3)
C8 0.043(4) 0.023(3) 0.037(4) 0.005(3) 0.023(3) 0.008(3)
C9 0.033(3) 0.021(3) 0.030(3) 0.007(3) 0.015(3) 0.006(3)
N2 0.038(3) 0.018(2) 0.024(3) 0.002(2) 0.012(2) 0.005(2)
C10 0.037(3) 0.023(3) 0.032(3) 0.003(3) 0.016(3) 0.008(3)
C11 0.051(4) 0.036(4) 0.027(3) 0.004(3) 0.024(3) 0.009(3)
C12 0.050(4) 0.036(4) 0.034(4) 0.000(3) 0.026(3) 0.000(3)
C13 0.052(4) 0.038(4) 0.033(4) -0.010(3) 0.025(3) -0.005(3)
C14 0.053(4) 0.027(3) 0.039(4) -0.006(3) 0.028(4) 0.004(3)
N3 0.035(3) 0.031(3) 0.029(3) -0.006(2) 0.017(2) 0.000(3)
C15 0.049(4) 0.025(3) 0.041(4) -0.005(3) 0.027(3) 0.000(3)
C16 0.058(4) 0.021(3) 0.042(4) 0.000(3) 0.034(4) 0.010(3)
C17 0.070(5) 0.024(3) 0.052(5) 0.001(3) 0.043(4) 0.005(3)
C18 0.068(5) 0.026(3) 0.053(5) 0.005(3) 0.045(4) 0.011(4)
C19 0.065(5) 0.022(3) 0.041(4) 0.009(3) 0.033(4) 0.021(3)
N4 0.058(3) 0.024(3) 0.034(3) 0.004(2) 0.031(3) 0.015(3)
C20 0.070(5) 0.018(3) 0.038(4) 0.006(3) 0.033(4) 0.018(3)
C21 0.044(8) 0.054(9) 0.034(7) 0.007(6) 0.012(6) 0.010(7)
C22 0.044(4) 0.020(3) 0.035(4) 0.001(3) 0.007(3) 0.012(3)
C23 0.063(5) 0.033(4) 0.036(4) -0.001(3) 0.014(4) 0.023(4)
C24 0.088(7) 0.039(4) 0.050(5) -0.011(4) 0.007(5) 0.031(5)
C25 0.066(6) 0.029(4) 0.057(5) -0.006(4) -0.010(4) 0.014(4)
C26 0.047(5) 0.039(4) 0.068(6) 0.006(4) -0.003(4) 0.009(4)
C27 0.042(4) 0.035(4) 0.043(4) 0.005(3) 0.000(3) 0.016(3)
C28 0.041(4) 0.028(3) 0.031(4) 0.003(3) 0.019(3) 0.006(3)
C29 0.040(4) 0.034(4) 0.033(4) 0.006(3) 0.013(3) 0.004(3)
C30 0.052(4) 0.044(4) 0.048(5) 0.007(3) 0.032(4) 0.001(4)
C31 0.075(6) 0.042(4) 0.037(4) 0.015(3) 0.032(4) 0.008(4)
C32 0.066(5) 0.038(4) 0.029(4) 0.010(3) 0.012(4) 0.013(4)
C33 0.042(4) 0.037(4) 0.036(4) 0.003(3) 0.013(3) 0.013(3)
C34 0.052(5) 0.036(4) 0.038(4) -0.001(3) 0.029(4) -0.004(3)
C35 0.063(5) 0.042(4) 0.055(5) 0.001(4) 0.028(4) 0.007(4)
C36 0.051(5) 0.062(5) 0.066(6) 0.000(4) 0.026(4) -0.003(4)
C37 0.059(5) 0.050(5) 0.051(5) -0.013(4) 0.024(4) -0.013(4)
C38 0.090(7) 0.041(5) 0.069(6) -0.014(4) 0.043(6) 0.000(5)
C39 0.058(5) 0.034(4) 0.069(5) -0.015(4) 0.032(4) 0.004(4)
C40 0.068(5) 0.028(3) 0.036(4) 0.009(3) 0.033(4) 0.022(3)
C41 0.113(7) 0.031(4) 0.053(5) 0.017(3) 0.058(5) 0.037(4)
C42 0.119(7) 0.026(4) 0.054(5) 0.019(3) 0.059(5) 0.029(4)
C43 0.065(5) 0.038(4) 0.040(4) 0.016(3) 0.033(4) 0.013(4)
C44 0.041(4) 0.040(4) 0.027(3) 0.000(3) 0.015(3) 0.014(3)
C45 0.042(4) 0.031(3) 0.023(3) 0.003(3) 0.014(3) 0.020(3)
C46 0.060(5) 0.032(4) 0.039(4) 0.010(3) 0.028(4) 0.013(4)
O1 0.072(3) 0.024(2) 0.057(3) 0.007(2) 0.030(3) 0.018(2)
C47 0.045(4) 0.031(4) 0.043(4) -0.001(3) 0.022(4) 0.015(3)
O2 0.068(3) 0.046(3) 0.042(3) 0.001(2) 0.016(3) 0.035(3)
C48 0.074(5) 0.006(3) 0.053(4) 0.001(3) 0.028(4) 0.015(3)
O3 0.097(4) 0.041(3) 0.125(6) 0.008(3) 0.091(5) 0.019(3)
Re1 0.04897(17) 0.02025(14) 0.03160(15) 0.00263(10) 0.02343(12) 0.01070(11)
C49 0.111(9) 0.102(9) 0.219(17) -0.081(9) 0.112(11) -0.022(7)
C50 0.054(4) 0.043(4) 0.027(3) 0.006(3) 0.013(3) 0.025(3)
N5 0.079(5) 0.029(3) 0.024(3) 0.007(3) 0.024(3) 0.025(3)
C51 0.032(7) 0.022(7) 0.024(7) 0.009(5) 0.002(6) 0.000(6)
Cl1 0.160(11) 0.122(6) 0.205(14) -0.019(8) 0.148(11) -0.001(6)
Cl2 0.067(4) 0.058(3) 0.084(5) 0.023(3) 0.046(4) 0.029(3)
Cl3 0.076(3) 0.051(3) 0.069(5) 0.010(3) 0.011(3) 0.021(3)
Cl4 0.062(2) 0.056(3) 0.052(3) 0.013(3) 0.016(2) 0.024(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 N1 1.294(8)
C1 C2 1.431(9)
C1 H1 0.9400
C2 C20 1.394(8)
C2 C3 1.400(8)
C3 C4 1.387(9)
C3 H2 0.9400
C4 N1 1.398(8)
C4 C5 1.425(8)
N1 C21 1.438(10)
C5 C6 1.386(8)
C5 C22 1.478(8)
C6 N2 1.420(7)
C6 C7 1.441(8)
C7 C8 1.325(9)
C7 H3 0.9400
C8 C9 1.446(8)
C8 H4 0.9400
C9 N2 1.370(7)
C9 C10 1.415(8)
N2 Re1 2.363(4)
C10 C11 1.376(8)
C10 C28 1.505(8)
C11 N3 1.392(8)
C11 C12 1.435(9)
C12 C13 1.344(8)
C12 H5 0.9400
C13 C14 1.453(9)
C13 H6 0.9400
C14 N3 1.360(8)
C14 C15 1.388(8)
N3 Re1 2.133(5)
C15 C16 1.407(9)
C15 C34 1.499(9)
C16 N4 1.378(8)
C16 C17 1.439(8)
C17 C18 1.338(10)
C17 H7 0.9400
C18 C19 1.441(9)
C18 H8 0.9400
C19 C20 1.399(9)
C19 N4 1.404(8)
N4 Re1 2.382(5)
C20 C40 1.492(8)
C21 H9 0.9700
C21 H10 0.9700
C21 H11 0.9700
C22 C27 1.392(9)
C22 C23 1.394(9)
C23 C24 1.384(10)
C23 H12 0.9400
C24 C25 1.361(11)
C24 H13 0.9400
C25 C26 1.396(12)
C25 H14 0.9400
C26 C27 1.373(10)
C26 H15 0.9400
C27 H16 0.9400
C28 C29 1.384(9)
C28 C33 1.385(9)
C29 C30 1.394(9)
C29 H17 0.9400
C30 C31 1.362(10)
C30 H18 0.9400
C31 C32 1.358(10)
C31 H19 0.9400
C32 C33 1.398(9)
C32 H20 0.9400
C33 H21 0.9400
C34 C35 1.374(10)
C34 C39 1.380(9)
C35 C36 1.412(11)
C35 H22 0.9400
C36 C37 1.371(11)
C36 H23 0.9400
C37 C38 1.365(12)
C37 H24 0.9400
C38 C39 1.393(11)
C38 H25 0.9400
C39 H26 0.9400
C40 C45 1.392(8)
C40 C41 1.403(8)
C41 C42 1.374(9)
C41 H27 0.9400
C42 C43 1.383(9)
C42 H28 0.9400
C43 C44 1.383(8)
C43 H29 0.9400
C44 C45 1.366(8)
C44 H30 0.9400
C45 H31 0.9400
C46 O1 1.143(7)
C46 Re1 1.909(7)
C47 O2 1.150(8)
C47 Re1 1.925(8)
C48 O3 1.197(8)
C48 Re1 1.836(7)
C49 Cl4 1.642(10)
C49 Cl2 1.643(13)
C49 Cl1 1.879(16)
C49 Cl3 1.943(14)
C49 H32 0.9800
C49 H33 0.9800
C49 H34 0.9800
C49 H35 0.9800
C51 H37 0.9700
C51 H38 0.9700
C51 H39 0.9700