#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321896.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_4321896
loop_
_publ_author_name
'Georgios A. Spyroulias'
'Catherine P. Raptopoulou'
'Dominique de Montauzon'
'Alain Mari'
'René Poilblanc'
'Aris Terzis'
'Athanassios G. Coutsolelos'
_publ_section_title
;
 Synthesis and Physicochemical Characterization of Protonated and
 Deprotonated Forms in Heteroleptic Lanthanide(III) Porphyrinate
 Double-Deckers. X-ray Structure of GdIIIH(oep)(tpp) at 298 and 21 K
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1683
_journal_page_last               1696
_journal_paper_doi               10.1021/ic970879s
_journal_volume                  38
_journal_year                    1999
_chemical_formula_analytical     '[(tpp)Hoep)Gd].Ch2Cl2'
_chemical_formula_structural     '[(C44 H28 N4)(C36 H45 N4)Gd].2CH2Cl2'
_chemical_formula_sum            'C81 H75 Cl2 Gd N8'
_chemical_formula_weight         1388.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.938(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.779(1)
_cell_length_b                   19.410(1)
_cell_length_c                   26.183(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     6851.2(8)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic package'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic package'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic package'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer diffractometer'
_diffrn_measurement_method       'theta-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            8638
_diffrn_reflns_theta_max         22.00
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        -2.7%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.057
_exptl_absorpt_correction_T_max  1.24
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.33
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.098
_refine_ls_goodness_of_fit_obs   1.122
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     828
_refine_ls_number_reflns         8362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_obs          0.0474
_refine_ls_shift/esd_max         -0.405
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0294P)²+21.3074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1463
_refine_ls_wR_factor_obs         0.1149
_reflns_number_observed          6589
_reflns_number_total             8413
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970879s_1.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+21.3074P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0294P)^2^+21.3074P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6851.5(8)
_cod_database_code               4321896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Gd Gd 0.40242(2) 0.22534(2) 0.099904(12) 0.04769(13) Uani 1 d . .
N1 N 0.2414(4) 0.1611(3) 0.0843(2) 0.0472(13) Uani 1 d . .
N2 N 0.3971(4) 0.1438(3) 0.0235(2) 0.0484(14) Uani 1 d . .
N3 N 0.5468(4) 0.1418(3) 0.1188(2) 0.0500(14) Uani 1 d . .
N4 N 0.3931(4) 0.1568(3) 0.1805(2) 0.0504(14) Uani 1 d . .
C1 C 0.1808(4) 0.1550(4) 0.1196(2) 0.049(2) Uani 1 d . .
C2 C 0.0808(5) 0.1439(4) 0.0924(3) 0.068(2) Uani 1 d . .
H2 H 0.0253(5) 0.1410(4) 0.1073(3) 0.066(7) Uiso 1 calc R .
C3 C 0.0817(5) 0.1385(4) 0.0414(3) 0.065(2) Uani 1 d . .
H3 H 0.0274(5) 0.1297(4) 0.0146(3) 0.066(7) Uiso 1 calc R .
C4 C 0.1830(4) 0.1491(4) 0.0358(3) 0.051(2) Uani 1 d . .
C5 C 0.2147(5) 0.1404(4) -0.0111(3) 0.052(2) Uani 1 d . .
C6 C 0.3144(5) 0.1381(4) -0.0166(2) 0.051(2) Uani 1 d . .
C7 C 0.3453(5) 0.1237(4) -0.0639(3) 0.057(2) Uani 1 d . .
H7 H 0.3041(5) 0.1192(4) -0.0967(3) 0.066(7) Uiso 1 calc R .
C8 C 0.4453(5) 0.1178(4) -0.0529(3) 0.056(2) Uani 1 d . .
H8 H 0.4855(5) 0.1089(4) -0.0766(3) 0.066(7) Uiso 1 calc R .
C9 C 0.4775(4) 0.1280(3) 0.0019(2) 0.048(2) Uani 1 d . .
C10 C 0.5758(5) 0.1184(3) 0.0302(2) 0.050(2) Uani 1 d . .
C11 C 0.6057(5) 0.1230(4) 0.0840(3) 0.053(2) Uani 1 d . .
C12 C 0.7018(5) 0.1038(4) 0.1134(3) 0.070(2) Uani 1 d . .
H12 H 0.7552(5) 0.0893(4) 0.0995(3) 0.066(7) Uiso 1 calc R .
C13 C 0.7014(5) 0.1102(5) 0.1646(3) 0.071(2) Uani 1 d . .
H13 H 0.7547(5) 0.1019(5) 0.1922(3) 0.066(7) Uiso 1 calc R .
C14 C 0.6040(4) 0.1320(4) 0.1689(3) 0.052(2) Uani 1 d . .
C15 C 0.5719(5) 0.1373(4) 0.2158(2) 0.053(2) Uani 1 d . .
C16 C 0.4737(5) 0.1479(4) 0.2214(2) 0.051(2) Uani 1 d . .
C17 C 0.4397(5) 0.1438(4) 0.2690(3) 0.058(2) Uani 1 d . .
H17 H 0.4794(5) 0.1391(4) 0.3021(3) 0.066(7) Uiso 1 calc R .
C18 C 0.3404(5) 0.1478(4) 0.2577(3) 0.058(2) Uani 1 d . .
H18 H 0.2987(5) 0.1461(4) 0.2815(3) 0.066(7) Uiso 1 calc R .
C19 C 0.3106(4) 0.1551(4) 0.2025(2) 0.050(2) Uani 1 d . .
C20 C 0.2121(5) 0.1543(3) 0.1740(2) 0.048(2) Uani 1 d . .
C21 C 0.1375(5) 0.1222(4) -0.0585(2) 0.052(2) Uani 1 d . .
C22 C 0.0823(7) 0.1698(5) -0.0887(4) 0.113(4) Uani 1 d . .
H22 H 0.0931(7) 0.2161(5) -0.0803(4) 0.138(9) Uiso 1 calc R .
C23 C 0.0097(7) 0.1525(5) -0.1319(4) 0.114(4) Uani 1 d . .
H23 H -0.0274(7) 0.1869(5) -0.1516(4) 0.138(9) Uiso 1 calc R .
C24 C -0.0069(6) 0.0859(5) -0.1453(3) 0.079(2) Uani 1 d . .
H24 H -0.0556(6) 0.0736(5) -0.1741(3) 0.138(9) Uiso 1 calc R .
C25 C 0.0480(8) 0.0382(5) -0.1165(4) 0.111(4) Uani 1 d . .
H25 H 0.0387(8) -0.0079(5) -0.1257(4) 0.138(9) Uiso 1 calc R .
C26 C 0.1191(7) 0.0563(5) -0.0726(4) 0.094(3) Uani 1 d . .
H26 H 0.1550(7) 0.0217(5) -0.0525(4) 0.138(9) Uiso 1 calc R .
C27 C 0.6511(5) 0.0966(4) -0.0003(3) 0.055(2) Uani 1 d . .
C28 C 0.7316(5) 0.1380(4) -0.0022(3) 0.071(2) Uani 1 d . .
H28 H 0.7396(5) 0.1794(4) 0.0161(3) 0.138(9) Uiso 1 calc R .
C29 C 0.8010(6) 0.1186(5) -0.0314(4) 0.087(3) Uani 1 d . .
H29 H 0.8553(6) 0.1468(5) -0.0321(4) 0.138(9) Uiso 1 calc R .
C30 C 0.7896(6) 0.0586(6) -0.0589(4) 0.095(3) Uani 1 d . .
H30 H 0.8344(6) 0.0466(6) -0.0795(4) 0.138(9) Uiso 1 calc R .
C31 C 0.7119(7) 0.0164(5) -0.0560(3) 0.086(3) Uani 1 d . .
H31 H 0.7060(7) -0.0258(5) -0.0733(3) 0.138(9) Uiso 1 calc R .
C32 C 0.6415(6) 0.0352(4) -0.0277(3) 0.064(2) Uani 1 d . .
H32 H 0.5877(6) 0.0065(4) -0.0271(3) 0.138(9) Uiso 1 calc R .
C33 C 0.6483(5) 0.1238(4) 0.2652(3) 0.057(2) Uani 1 d . .
C34 C 0.7148(5) 0.1739(5) 0.2873(3) 0.076(2) Uani 1 d . .
H34 H 0.7132(5) 0.2172(5) 0.2720(3) 0.138(9) Uiso 1 calc R .
C35 C 0.7847(6) 0.1592(6) 0.3330(3) 0.093(3) Uani 1 d . .
H35 H 0.8294(6) 0.1932(6) 0.3476(3) 0.138(9) Uiso 1 calc R .
C36 C 0.7888(6) 0.0984(6) 0.3559(3) 0.090(3) Uani 1 d . .
H36 H 0.8355(6) 0.0901(6) 0.3864(3) 0.138(9) Uiso 1 calc R .
C37 C 0.7250(7) 0.0484(6) 0.3349(4) 0.111(4) Uani 1 d . .
H37 H 0.7288(7) 0.0051(6) 0.3504(4) 0.138(9) Uiso 1 calc R .
C38 C 0.6529(7) 0.0614(5) 0.2896(3) 0.094(3) Uani 1 d . .
H38 H 0.6076(7) 0.0272(5) 0.2761(3) 0.138(9) Uiso 1 calc R .
C39 C 0.1320(5) 0.1419(4) 0.2044(2) 0.052(2) Uani 1 d . .
C40 C 0.0771(10) 0.1929(5) 0.2199(6) 0.165(7) Uani 1 d . .
H40 H 0.0914(10) 0.2384(5) 0.2133(6) 0.138(9) Uiso 1 calc R .
C41 C -0.0003(10) 0.1791(6) 0.2455(6) 0.174(7) Uani 1 d . .
H41 H -0.0386(10) 0.2152(6) 0.2540(6) 0.138(9) Uiso 1 calc R .
C42 C -0.0194(6) 0.1155(5) 0.2578(3) 0.083(3) Uani 1 d . .
H42 H -0.0703(6) 0.1060(5) 0.2752(3) 0.138(9) Uiso 1 calc R .
C43 C 0.0341(8) 0.0666(5) 0.2451(5) 0.123(4) Uani 1 d . .
H43 H 0.0216(8) 0.0214(5) 0.2536(5) 0.138(9) Uiso 1 calc R .
C44 C 0.1103(7) 0.0798(5) 0.2188(4) 0.097(3) Uani 1 d . .
H44 H 0.1477(7) 0.0429(5) 0.2110(4) 0.138(9) Uiso 1 calc R .
N5 N 0.3017(4) 0.3157(3) 0.1438(2) 0.056 Uani 1 d . .
N6 N 0.2973(4) 0.3040(3) 0.0325(2) 0.049 Uani 1 d . .
N7 N 0.5128(4) 0.2888(3) 0.0526(2) 0.049 Uani 1 d . .
N8 N 0.5167(4) 0.3013(3) 0.1647(2) 0.052 Uani 1 d . .
C45 C 0.3201(5) 0.3285(4) 0.1968(3) 0.055(2) Uani 1 d . .
C46 C 0.2299(5) 0.3462(4) 0.2124(3) 0.059(2) Uani 1 d . .
C47 C 0.1570(5) 0.3467(4) 0.1685(3) 0.054(2) Uani 1 d . .
C48 C 0.2014(5) 0.3285(4) 0.1252(3) 0.054(2) Uani 1 d . .
C49 C 0.1561(5) 0.3283(4) 0.0734(3) 0.057(2) Uani 1 d . .
H49 H 0.0876(5) 0.3341(4) 0.0660(3) 0.043(8) Uiso 1 calc R .
C50 C 0.1998(5) 0.3207(4) 0.0306(2) 0.053(2) Uani 1 d . .
C51 C 0.1497(5) 0.3356(4) -0.0234(3) 0.057(2) Uani 1 d . .
C52 C 0.2201(5) 0.3295(4) -0.0531(3) 0.060(2) Uani 1 d . .
C53 C 0.3120(5) 0.3103(4) -0.0181(3) 0.053(2) Uani 1 d . .
C54 C 0.4028(5) 0.3056(4) -0.0325(3) 0.055(2) Uani 1 d . .
H54 H 0.4012(5) 0.3070(4) -0.0681(3) 0.043(8) Uiso 1 calc R .
C55 C 0.4959(5) 0.2990(3) -0.0005(3) 0.051(2) Uani 1 d . .
C56 C 0.5896(5) 0.3093(4) -0.0173(3) 0.059(2) Uani 1 d . .
C57 C 0.6626(5) 0.3071(4) 0.0265(3) 0.061(2) Uani 1 d . .
C58 C 0.6137(5) 0.2959(4) 0.0701(3) 0.053(2) Uani 1 d . .
C59 C 0.6602(5) 0.3001(4) 0.1226(3) 0.060(2) Uani 1 d . .
H59 H 0.7291(5) 0.2975(4) 0.1298(3) 0.043(8) Uiso 1 calc R .
C60 C 0.6163(5) 0.3077(4) 0.1655(3) 0.057(2) Uani 1 d . .
C61 C 0.6683(5) 0.3314(4) 0.2158(3) 0.064(2) Uani 1 d . .
C62 C 0.6008(5) 0.3418(4) 0.2462(3) 0.061(2) Uani 1 d . .
C63 C 0.5052(5) 0.3228(4) 0.2132(2) 0.052(2) Uani 1 d . .
C64 C 0.4155(5) 0.3302(4) 0.2283(2) 0.058(2) Uani 1 d . .
H64 H 0.4189(5) 0.3371(4) 0.2638(2) 0.043(8) Uiso 1 calc R .
C65 C 0.2195(6) 0.3607(5) 0.2686(3) 0.079(2) Uani 1 d . .
C66 C 0.2378(11) 0.4341(6) 0.2850(4) 0.111(4) Uani 0.85 d P .
C66A C 0.2344(39) 0.3125(28) 0.3007(21) 0.072(15) Uiso 0.15 d P .
C67 C 0.0497(5) 0.3669(4) 0.1635(3) 0.071(2) Uani 1 d . .
H67A H 0.0303(5) 0.3596(4) 0.1967(3) 0.109(9) Uiso 1 calc R .
H67B H 0.0085(5) 0.3377(4) 0.1377(3) 0.109(9) Uiso 1 calc R .
C68 C 0.0316(6) 0.4418(5) 0.1474(4) 0.094(3) Uani 1 d . .
H68A H -0.0373(6) 0.4527(5) 0.1446(4) 0.171(12) Uiso 1 calc R .
H68B H 0.0497(6) 0.4491(5) 0.1144(4) 0.171(12) Uiso 1 calc R .
H68C H 0.0711(6) 0.4710(5) 0.1733(4) 0.171(12) Uiso 1 calc R .
C69 C 0.0424(6) 0.3572(5) -0.0404(3) 0.081(3) Uani 1 d . .
C70 C 0.0288(9) 0.4300(6) -0.0292(5) 0.098(4) Uani 0.80 d P .
C70A C -0.0227(28) 0.3111(20) -0.0377(14) 0.063(9) Uiso 0.20 d P .
C71 C 0.2090(6) 0.3442(5) -0.1104(3) 0.078(2) Uani 1 d . .
H71A H 0.1422(6) 0.3326(5) -0.1282(3) 0.109(9) Uiso 1 calc R .
H71B H 0.2546(6) 0.3152(5) -0.1244(3) 0.109(9) Uiso 1 calc R .
C72 C 0.2297(10) 0.4197(6) -0.1209(4) 0.132(4) Uani 1 d . .
H72A H 0.2217(10) 0.4268(6) -0.1579(4) 0.171(12) Uiso 1 calc R .
H72B H 0.2963(10) 0.4311(6) -0.1039(4) 0.171(12) Uiso 1 calc R .
H72C H 0.1840(10) 0.4486(6) -0.1077(4) 0.171(12) Uiso 1 calc R .
C73 C 0.5985(6) 0.3224(4) -0.0730(3) 0.076(2) Uani 1 d . .
H73A H 0.6633(6) 0.3420(4) -0.0730(3) 0.109(9) Uiso 1 calc R .
H73B H 0.5489(6) 0.3560(4) -0.0885(3) 0.109(9) Uiso 1 calc R .
C74 C 0.5853(7) 0.2581(5) -0.1060(3) 0.094(3) Uani 1 d . .
H74A H 0.5919(7) 0.2693(5) -0.1408(3) 0.171(12) Uiso 1 calc R .
H74B H 0.5207(7) 0.2391(5) -0.1069(3) 0.171(12) Uiso 1 calc R .
H74C H 0.6351(7) 0.2250(5) -0.0913(3) 0.171(12) Uiso 1 calc R .
C75 C 0.7712(6) 0.3192(5) 0.0311(4) 0.088(3) Uani 1 d . .
H75A H 0.7903(6) 0.3048(5) -0.0009(4) 0.109(9) Uiso 1 calc R .
H75B H 0.8080(6) 0.2915(5) 0.0595(4) 0.109(9) Uiso 1 calc R .
C76 C 0.7979(7) 0.3949(5) 0.0413(5) 0.120(4) Uani 1 d . .
H76A H 0.8679(7) 0.4010(5) 0.0441(5) 0.171(12) Uiso 1 calc R .
H76B H 0.7801(7) 0.4091(5) 0.0733(5) 0.171(12) Uiso 1 calc R .
H76C H 0.7624(7) 0.4223(5) 0.0130(5) 0.171(12) Uiso 1 calc R .
C77 C 0.7784(6) 0.3458(5) 0.2306(4) 0.096(3) Uani 1 d . .
H77A H 0.7999(6) 0.3434(5) 0.2682(4) 0.109(9) Uiso 1 calc R .
H77B H 0.8138(6) 0.3105(5) 0.2155(4) 0.109(9) Uiso 1 calc R .
C78 C 0.8039(8) 0.4147(6) 0.2121(5) 0.140(5) Uani 1 d . .
H78A H 0.8742(8) 0.4218(6) 0.2222(5) 0.171(12) Uiso 1 calc R .
H78B H 0.7700(8) 0.4497(6) 0.2275(5) 0.171(12) Uiso 1 calc R .
H78C H 0.7838(8) 0.4169(6) 0.1748(5) 0.171(12) Uiso 1 calc R .
C79 C 0.6145(6) 0.3747(5) 0.2992(3) 0.081(3) Uani 1 d . .
H79A H 0.6817(6) 0.3663(5) 0.3181(3) 0.109(9) Uiso 1 calc R .
H79B H 0.5696(6) 0.3532(5) 0.3185(3) 0.109(9) Uiso 1 calc R .
C80 C 0.5952(9) 0.4525(5) 0.2963(4) 0.122(4) Uani 1 d . .
H80A H 0.6049(9) 0.4710(5) 0.3310(4) 0.171(12) Uiso 1 calc R .
H80B H 0.5283(9) 0.4611(5) 0.2782(4) 0.171(12) Uiso 1 calc R .
H80C H 0.6405(9) 0.4742(5) 0.2779(4) 0.171(12) Uiso 1 calc R .
C81 C 0.4869(18) 0.0456(12) 0.5788(9) 0.215(9) Uiso 0.847(8) d P .
Cl1 Cl 0.5297(4) 0.0110(3) 0.6330(2) 0.167(2) Uiso 0.847(8) d P .
Cl2 Cl 0.3719(5) 0.0177(3) 0.5435(2) 0.209(3) Uiso 0.847(8) d P .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.5640 3.9040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Gd N1 141.3(2) . . ?
N7 Gd N4 145.4(2) . . ?
N1 Gd N4 71.1(2) . . ?
N7 Gd N3 83.0(2) . . ?
N1 Gd N3 110.3(2) . . ?
N4 Gd N3 70.9(2) . . ?
N7 Gd N8 71.7(2) . . ?
N1 Gd N8 143.6(2) . . ?
N4 Gd N8 83.0(2) . . ?
N3 Gd N8 83.5(2) . . ?
N7 Gd N2 80.6(2) . . ?
N1 Gd N2 71.4(2) . . ?
N4 Gd N2 109.4(2) . . ?
N3 Gd N2 69.4(2) . . ?
N8 Gd N2 143.3(2) . . ?
N7 Gd N6 71.1(2) . . ?
N1 Gd N6 80.1(2) . . ?
N4 Gd N6 141.0(2) . . ?
N3 Gd N6 146.1(2) . . ?
N8 Gd N6 107.5(2) . . ?
N2 Gd N6 84.7(2) . . ?
N7 Gd N5 108.6(2) . . ?
N1 Gd N5 82.8(2) . . ?
N4 Gd N5 82.1(2) . . ?
N3 Gd N5 143.2(2) . . ?
N8 Gd N5 68.4(2) . . ?
N2 Gd N5 145.5(2) . . ?
N6 Gd N5 68.3(2) . . ?
C1 N1 C4 106.5(5) . . ?
C1 N1 Gd 125.2(4) . . ?
C4 N1 Gd 124.4(4) . . ?
C9 N2 C6 105.9(5) . . ?
C9 N2 Gd 124.6(4) . . ?
C6 N2 Gd 122.2(4) . . ?
C11 N3 C14 106.7(5) . . ?
C11 N3 Gd 125.6(4) . . ?
C14 N3 Gd 122.5(4) . . ?
C19 N4 C16 105.9(5) . . ?
C19 N4 Gd 123.5(4) . . ?
C16 N4 Gd 122.8(4) . . ?
N1 C1 C20 125.7(6) . . ?
N1 C1 C2 109.6(6) . . ?
C20 C1 C2 124.6(6) . . ?
C3 C2 C1 107.6(6) . . ?
C2 C3 C4 107.2(6) . . ?
N1 C4 C5 127.0(6) . . ?
N1 C4 C3 108.9(6) . . ?
C5 C4 C3 123.7(6) . . ?
C4 C5 C6 125.6(6) . . ?
C4 C5 C21 117.3(6) . . ?
C6 C5 C21 116.5(6) . . ?
N2 C6 C5 125.8(6) . . ?
N2 C6 C7 109.3(6) . . ?
C5 C6 C7 124.7(6) . . ?
C8 C7 C6 107.9(6) . . ?
C7 C8 C9 107.1(6) . . ?
N2 C9 C10 125.2(6) . . ?
N2 C9 C8 109.6(5) . . ?
C10 C9 C8 125.0(6) . . ?
C11 C10 C9 125.1(6) . . ?
C11 C10 C27 117.8(6) . . ?
C9 C10 C27 116.9(6) . . ?
C10 C11 N3 126.3(6) . . ?
C10 C11 C12 125.1(6) . . ?
N3 C11 C12 108.4(6) . . ?
C13 C12 C11 108.5(6) . . ?
C12 C13 C14 107.5(6) . . ?
C15 C14 N3 126.8(6) . . ?
C15 C14 C13 124.3(6) . . ?
N3 C14 C13 108.8(6) . . ?
C14 C15 C16 126.2(6) . . ?
C14 C15 C33 116.7(6) . . ?
C16 C15 C33 116.9(6) . . ?
N4 C16 C15 125.0(6) . . ?
N4 C16 C17 109.1(5) . . ?
C15 C16 C17 125.6(6) . . ?
C18 C17 C16 108.1(6) . . ?
C17 C18 C19 107.2(6) . . ?
N4 C19 C20 124.7(6) . . ?
N4 C19 C18 109.7(5) . . ?
C20 C19 C18 125.4(6) . . ?
C1 C20 C19 126.7(6) . . ?
C1 C20 C39 115.7(6) . . ?
C19 C20 C39 117.0(6) . . ?
C26 C21 C22 116.3(7) . . ?
C26 C21 C5 120.9(7) . . ?
C22 C21 C5 122.9(7) . . ?
C21 C22 C23 122.5(9) . . ?
C24 C23 C22 120.0(9) . . ?
C25 C24 C23 118.3(8) . . ?
C24 C25 C26 121.0(9) . . ?
C21 C26 C25 121.9(9) . . ?
C28 C27 C32 118.3(7) . . ?
C28 C27 C10 120.5(7) . . ?
C32 C27 C10 121.2(6) . . ?
C27 C28 C29 120.8(8) . . ?
C30 C29 C28 120.3(9) . . ?
C29 C30 C31 119.5(8) . . ?
C30 C31 C32 121.0(9) . . ?
C27 C32 C31 120.2(8) . . ?
C38 C33 C34 117.8(7) . . ?
C38 C33 C15 120.7(7) . . ?
C34 C33 C15 121.5(7) . . ?
C33 C34 C35 119.7(9) . . ?
C36 C35 C34 121.8(10) . . ?
C35 C36 C37 119.7(9) . . ?
C36 C37 C38 120.2(10) . . ?
C33 C38 C37 120.8(10) . . ?
C44 C39 C40 114.2(7) . . ?
C44 C39 C20 122.1(7) . . ?
C40 C39 C20 123.7(7) . . ?
C39 C40 C41 122.1(10) . . ?
C42 C41 C40 120.5(10) . . ?
C43 C42 C41 118.3(8) . . ?
C42 C43 C44 121.6(10) . . ?
C39 C44 C43 123.3(9) . . ?
C45 N5 C48 106.4(5) . . ?
C45 N5 Gd 123.6(4) . . ?
C48 N5 Gd 122.7(4) . . ?
C50 N6 C53 106.3(5) . . ?
C50 N6 Gd 125.3(4) . . ?
C53 N6 Gd 122.8(4) . . ?
C55 N7 C58 105.7(5) . . ?
C55 N7 Gd 125.7(4) . . ?
C58 N7 Gd 124.3(4) . . ?
C60 N8 C63 105.3(5) . . ?
C60 N8 Gd 122.9(4) . . ?
C63 N8 Gd 128.3(4) . . ?
N5 C45 C64 123.5(6) . . ?
N5 C45 C46 110.0(6) . . ?
C64 C45 C46 126.3(6) . . ?
C47 C46 C45 107.1(6) . . ?
C47 C46 C65 127.6(6) . . ?
C45 C46 C65 125.4(7) . . ?
C46 C47 C48 107.6(6) . . ?
C46 C47 C67 127.9(7) . . ?
C48 C47 C67 124.3(6) . . ?
C49 C48 N5 124.2(6) . . ?
C49 C48 C47 126.8(6) . . ?
N5 C48 C47 108.8(6) . . ?
C48 C49 C50 128.0(6) . . ?
N6 C50 C49 125.7(6) . . ?
N6 C50 C51 109.9(5) . . ?
C49 C50 C51 124.2(6) . . ?
C52 C51 C50 106.4(6) . . ?
C52 C51 C69 128.5(7) . . ?
C50 C51 C69 125.0(6) . . ?
C51 C52 C53 107.1(6) . . ?
C51 C52 C71 127.8(7) . . ?
C53 C52 C71 125.0(7) . . ?
C54 C53 N6 125.0(6) . . ?
C54 C53 C52 124.6(6) . . ?
N6 C53 C52 110.2(6) . . ?
C53 C54 C55 128.3(6) . . ?
N7 C55 C54 124.5(6) . . ?
N7 C55 C56 110.5(6) . . ?
C54 C55 C56 124.7(6) . . ?
C57 C56 C55 106.6(6) . . ?
C57 C56 C73 128.7(7) . . ?
C55 C56 C73 124.6(7) . . ?
C56 C57 C58 106.5(6) . . ?
C56 C57 C75 128.0(7) . . ?
C58 C57 C75 125.3(7) . . ?
N7 C58 C59 124.1(6) . . ?
N7 C58 C57 110.6(6) . . ?
C59 C58 C57 124.8(6) . . ?
C58 C59 C60 127.9(6) . . ?
N8 C60 C59 125.4(6) . . ?
N8 C60 C61 110.5(6) . . ?
C59 C60 C61 123.8(6) . . ?
C62 C61 C60 108.2(6) . . ?
C62 C61 C77 126.6(7) . . ?
C60 C61 C77 125.1(7) . . ?
C61 C62 C63 104.9(6) . . ?
C61 C62 C79 129.3(7) . . ?
C63 C62 C79 125.3(7) . . ?
N8 C63 C64 125.2(6) . . ?
N8 C63 C62 111.1(6) . . ?
C64 C63 C62 123.6(6) . . ?
C63 C64 C45 128.0(6) . . ?
C66A C65 C66 122.0(27) . . ?
C66A C65 C46 118.2(26) . . ?
C66 C65 C46 114.0(8) . . ?
C47 C67 C68 112.0(7) . . ?
C70A C69 C70 122.9(19) . . ?
C70A C69 C51 116.4(18) . . ?
C70 C69 C51 111.5(8) . . ?
C52 C71 C72 112.2(7) . . ?
C56 C73 C74 112.9(7) . . ?
C57 C75 C76 111.5(8) . . ?
C78 C77 C61 112.0(9) . . ?
C62 C79 C80 112.7(7) . . ?
Cl1 C81 Cl2 118.4(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd N7 2.479(5) . ?
Gd N1 2.503(5) . ?
Gd N4 2.521(5) . ?
Gd N3 2.535(5) . ?
Gd N8 2.535(5) . ?
Gd N2 2.539(5) . ?
Gd N6 2.547(5) . ?
Gd N5 2.643(5) . ?
N1 C1 1.373(8) . ?
N1 C4 1.376(8) . ?
N2 C9 1.380(8) . ?
N2 C6 1.386(8) . ?
N3 C11 1.389(8) . ?
N3 C14 1.396(8) . ?
N4 C19 1.376(8) . ?
N4 C16 1.385(8) . ?
C1 C20 1.401(9) . ?
C1 C2 1.430(9) . ?
C2 C3 1.342(10) . ?
C3 C4 1.447(9) . ?
C4 C5 1.397(9) . ?
C5 C6 1.411(9) . ?
C5 C21 1.501(9) . ?
C6 C7 1.418(9) . ?
C7 C8 1.354(9) . ?
C8 C9 1.425(9) . ?
C9 C10 1.415(9) . ?
C10 C11 1.387(9) . ?
C10 C27 1.493(9) . ?
C11 C12 1.437(9) . ?
C12 C13 1.347(10) . ?
C13 C14 1.435(9) . ?
C14 C15 1.393(9) . ?
C15 C16 1.406(9) . ?
C15 C33 1.511(9) . ?
C16 C17 1.421(9) . ?
C17 C18 1.342(9) . ?
C18 C19 1.427(9) . ?
C19 C20 1.407(9) . ?
C20 C39 1.508(9) . ?
C21 C26 1.341(11) . ?
C21 C22 1.344(11) . ?
C22 C23 1.387(11) . ?
C23 C24 1.348(13) . ?
C24 C25 1.327(12) . ?
C25 C26 1.392(12) . ?
C27 C28 1.379(10) . ?
C27 C32 1.384(10) . ?
C28 C29 1.393(11) . ?
C29 C30 1.362(14) . ?
C30 C31 1.362(13) . ?
C31 C32 1.387(10) . ?
C33 C38 1.366(11) . ?
C33 C34 1.378(11) . ?
C34 C35 1.401(11) . ?
C35 C36 1.319(13) . ?
C36 C37 1.348(14) . ?
C37 C38 1.403(12) . ?
C39 C44 1.315(10) . ?
C39 C40 1.358(11) . ?
C40 C41 1.398(13) . ?
C41 C42 1.317(13) . ?
C42 C43 1.286(12) . ?
C43 C44 1.393(12) . ?
N5 C45 1.379(8) . ?
N5 C48 1.390(8) . ?
N6 C50 1.374(8) . ?
N6 C53 1.386(8) . ?
N7 C55 1.375(8) . ?
N7 C58 1.378(8) . ?
N8 C60 1.373(8) . ?
N8 C63 1.376(8) . ?
C45 C64 1.401(9) . ?
C45 C46 1.429(9) . ?
C46 C47 1.361(10) . ?
C46 C65 1.534(10) . ?
C47 C48 1.439(9) . ?
C47 C67 1.509(9) . ?
C48 C49 1.372(9) . ?
C49 C50 1.383(9) . ?
C50 C51 1.469(9) . ?
C51 C52 1.367(9) . ?
C51 C69 1.513(10) . ?
C52 C53 1.449(9) . ?
C52 C71 1.503(10) . ?
C53 C54 1.381(9) . ?
C54 C55 1.386(9) . ?
C55 C56 1.461(9) . ?
C56 C57 1.362(10) . ?
C56 C73 1.510(10) . ?
C57 C58 1.457(9) . ?
C57 C75 1.495(10) . ?
C58 C59 1.394(9) . ?
C59 C60 1.390(9) . ?
C60 C61 1.439(9) . ?
C61 C62 1.358(10) . ?
C61 C77 1.513(10) . ?
C62 C63 1.465(9) . ?
C62 C79 1.503(10) . ?
C63 C64 1.381(9) . ?
C65 C66A 1.25(6) . ?
C65 C66 1.494(14) . ?
C67 C68 1.520(11) . ?
C69 C70A 1.28(4) . ?
C69 C70 1.464(14) . ?
C71 C72 1.529(13) . ?
C73 C74 1.507(11) . ?
C75 C76 1.525(13) . ?
C77 C78 1.488(14) . ?
C79 C80 1.533(13) . ?
C81 Cl1 1.57(2) . ?
C81 Cl2 1.75(2) . ?
