#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:18:08 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179321 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/18/4321897.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_4321897
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].(CH2Cl2)'
_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                 101.734(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.703(1)
_cell_length_b                   19.008(2)
_cell_length_c                   25.807(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    21
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      5.5
_cell_volume                     6581.4(11)
_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      21
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15725
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        -2.8%
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  1.63
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      1.39
_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         3.230
_refine_diff_density_min         -3.572
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.078
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     877
_refine_ls_number_reflns         15084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_restrained_S_obs      1.115
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_obs          0.0775
_refine_ls_shift/esd_max         -0.052
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0889P)²+47.1720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2218
_refine_ls_wR_factor_obs         0.1911
_reflns_number_observed          11454
_reflns_number_total             15118
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970879s_2.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^)+(0.0889P)^2^+47.1720P] 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^)+(0.0889P)^2^+47.1720P] 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        6581.4(12)
_cod_database_code               4321897
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 0.40829(2) 0.22997(2) 0.102997(12) 0.02674(10) Uani 1 d . .
N1 N 0.2466(4) 0.1661(3) 0.0873(2) 0.0234(10) Uani 1 d . .
N2 N 0.4022(4) 0.1458(3) 0.0259(2) 0.0267(11) Uani 1 d . .
N3 N 0.5535(4) 0.1446(3) 0.1230(2) 0.0251(11) Uani 1 d . .
N4 N 0.3993(3) 0.1634(3) 0.1856(2) 0.0238(10) Uani 1 d . .
C1 C 0.1856(4) 0.1613(3) 0.1237(2) 0.0234(12) Uani 1 d . .
C2 C 0.0825(4) 0.1511(4) 0.0954(2) 0.0286(14) Uani 1 d . .
H2 H 0.0264(4) 0.1488(4) 0.1105(2) 0.038(8) Uiso 1 calc R .
C3 C 0.0844(4) 0.1455(4) 0.0437(3) 0.0293(14) Uani 1 d . .
H3 H 0.0299(4) 0.1377(4) 0.0163(3) 0.038(8) Uiso 1 calc R .
C4 C 0.1872(4) 0.1541(3) 0.0387(2) 0.0234(12) Uani 1 d . .
C5 C 0.2193(4) 0.1434(4) -0.0095(2) 0.0266(13) Uani 1 d . .
C6 C 0.3200(4) 0.1403(3) -0.0146(2) 0.0229(12) Uani 1 d . .
C7 C 0.3496(4) 0.1241(3) -0.0638(2) 0.0244(12) Uani 1 d . .
H7 H 0.3078(4) 0.1192(3) -0.0968(2) 0.038(8) Uiso 1 calc R .
C8 C 0.4511(4) 0.1173(3) -0.0523(2) 0.0242(12) Uani 1 d . .
H8 H 0.4916(4) 0.1076(3) -0.0763(2) 0.038(8) Uiso 1 calc R .
C9 C 0.4833(4) 0.1281(4) 0.0037(2) 0.0251(12) Uani 1 d . .
C10 C 0.5817(5) 0.1189(4) 0.0326(2) 0.0277(13) Uani 1 d . .
C11 C 0.6142(4) 0.1252(4) 0.0875(2) 0.0253(12) Uani 1 d . .
C12 C 0.7115(5) 0.1082(4) 0.1167(3) 0.0309(14) Uani 1 d . .
H12 H 0.7655(5) 0.0941(4) 0.1024(3) 0.038(8) Uiso 1 calc R .
C13 C 0.7113(4) 0.1163(4) 0.1687(3) 0.0285(14) Uani 1 d . .
H13 H 0.7653(4) 0.1098(4) 0.1966(3) 0.038(8) Uiso 1 calc R .
C14 C 0.6115(4) 0.1369(4) 0.1728(2) 0.0255(13) Uani 1 d . .
C15 C 0.5791(4) 0.1422(3) 0.2213(2) 0.0236(12) Uani 1 d . .
C16 C 0.4801(4) 0.1520(3) 0.2265(2) 0.0224(12) Uani 1 d . .
C17 C 0.4466(4) 0.1463(3) 0.2756(2) 0.0222(12) Uani 1 d . .
H17 H 0.4866(4) 0.1407(3) 0.3091(2) 0.038(8) Uiso 1 calc R .
C18 C 0.3453(4) 0.1506(3) 0.2640(2) 0.0216(11) Uani 1 d . .
H18 H 0.3031(4) 0.1476(3) 0.2879(2) 0.038(8) Uiso 1 calc R .
C19 C 0.3157(4) 0.1606(3) 0.2076(2) 0.0220(11) Uani 1 d . .
C20 C 0.2171(4) 0.1600(3) 0.1792(2) 0.0219(11) Uani 1 d . .
C21 C 0.1418(4) 0.1245(4) -0.0568(2) 0.0263(13) Uani 1 d . .
C22 C 0.0867(10) 0.1732(5) -0.0889(5) 0.097(5) Uani 1 d . .
H22 H 0.0999(10) 0.2207(5) -0.0824(5) 0.057(6) Uiso 1 calc R .
C23 C 0.0103(10) 0.1532(5) -0.1316(4) 0.089(5) Uani 1 d . .
H23 H -0.0301(10) 0.1875(5) -0.1508(4) 0.057(6) Uiso 1 calc R .
C24 C -0.0047(4) 0.0858(4) -0.1448(2) 0.0284(13) Uani 1 d . .
H24 H -0.0518(4) 0.0727(4) -0.1746(2) 0.057(6) Uiso 1 calc R .
C25 C 0.0500(7) 0.0373(5) -0.1140(4) 0.065(3) Uani 1 d . .
H25 H 0.0398(7) -0.0101(5) -0.1223(4) 0.057(6) Uiso 1 calc R .
C26 C 0.1220(7) 0.0565(4) -0.0697(4) 0.058(3) Uani 1 d . .
H26 H 0.1570(7) 0.0214(4) -0.0486(4) 0.057(6) Uiso 1 calc R .
C27 C 0.6573(4) 0.0952(4) 0.0009(2) 0.0258(13) Uani 1 d . .
C28 C 0.7399(4) 0.1365(4) -0.0016(2) 0.0299(14) Uani 1 d . .
H28 H 0.7508(4) 0.1782(4) 0.0175(2) 0.057(6) Uiso 1 calc R .
C29 C 0.8068(5) 0.1152(5) -0.0329(3) 0.037(2) Uani 1 d . .
H29 H 0.8614(5) 0.1434(5) -0.0347(3) 0.057(6) Uiso 1 calc R .
C30 C 0.7934(5) 0.0533(4) -0.0612(3) 0.038(2) Uani 1 d . .
H30 H 0.8382(5) 0.0401(4) -0.0820(3) 0.057(6) Uiso 1 calc R .
C31 C 0.7116(5) 0.0104(4) -0.0582(3) 0.036(2) Uani 1 d . .
H31 H 0.7021(5) -0.0320(4) -0.0766(3) 0.057(6) Uiso 1 calc R .
C32 C 0.6445(5) 0.0318(4) -0.0272(2) 0.0301(14) Uani 1 d . .
H32 H 0.5902(5) 0.0034(4) -0.0252(2) 0.057(6) Uiso 1 calc R .
C33 C 0.6543(4) 0.1268(4) 0.2710(2) 0.0256(13) Uani 1 d . .
C34 C 0.7254(5) 0.1775(4) 0.2922(3) 0.0313(14) Uani 1 d . .
H34 H 0.7258(5) 0.2209(4) 0.2756(3) 0.057(6) Uiso 1 calc R .
C35 C 0.7958(5) 0.1630(4) 0.3385(3) 0.0319(14) Uani 1 d . .
H35 H 0.8416(5) 0.1972(4) 0.3533(3) 0.057(6) Uiso 1 calc R .
C36 C 0.7972(5) 0.0968(4) 0.3625(2) 0.0289(14) Uani 1 d . .
H36 H 0.8451(5) 0.0866(4) 0.3926(2) 0.057(6) Uiso 1 calc R .
C37 C 0.7281(5) 0.0471(4) 0.3417(3) 0.0332(15) Uani 1 d . .
H37 H 0.7287(5) 0.0033(4) 0.3578(3) 0.057(6) Uiso 1 calc R .
C38 C 0.6567(5) 0.0622(4) 0.2962(3) 0.0322(14) Uani 1 d . .
H38 H 0.6098(5) 0.0281(4) 0.2825(3) 0.057(6) Uiso 1 calc R .
C39 C 0.1358(4) 0.1457(3) 0.2098(2) 0.0231(12) Uani 1 d . .
C40 C 0.0982(7) 0.1989(5) 0.2375(4) 0.058(3) Uani 1 d . .
H40 H 0.1253(7) 0.2439(5) 0.2390(4) 0.057(6) Uiso 1 calc R .
C41 C 0.0191(7) 0.1843(5) 0.2631(4) 0.067(3) Uani 1 d . .
H41 H -0.0068(7) 0.2201(5) 0.2808(4) 0.057(6) Uiso 1 calc R .
C42 C -0.0199(5) 0.1181(4) 0.2622(3) 0.0336(15) Uani 1 d . .
H42 H -0.0715(5) 0.1084(4) 0.2796(3) 0.057(6) Uiso 1 calc R .
C43 C 0.0170(7) 0.0673(5) 0.2358(4) 0.059(3) Uani 1 d . .
H43 H -0.0102(7) 0.0224(5) 0.2342(4) 0.057(6) Uiso 1 calc R .
C44 C 0.0968(7) 0.0811(5) 0.2102(4) 0.055(2) Uani 1 d . .
H44 H 0.1229(7) 0.0446(5) 0.1933(4) 0.057(6) Uiso 1 calc R .
N5 N 0.3079(6) 0.3242(5) 0.1476(3) 0.056 Uani 1 d . .
N6 N 0.3041(5) 0.3095(4) 0.0348(3) 0.049 Uani 1 d . .
N7 N 0.5200(5) 0.2914(4) 0.0544(3) 0.049 Uani 1 d . .
N8 N 0.5228(5) 0.3080(4) 0.1686(3) 0.052 Uani 1 d . .
C45 C 0.3263(5) 0.3363(4) 0.2019(3) 0.0308(14) Uani 1 d . .
C46 C 0.2337(5) 0.3517(3) 0.2176(2) 0.0245(12) Uani 1 d . .
C47 C 0.1604(4) 0.3520(3) 0.1728(2) 0.0227(12) Uani 1 d . .
C48 C 0.2067(4) 0.3358(4) 0.1288(2) 0.0275(13) Uani 1 d . .
C49 C 0.1602(4) 0.3356(4) 0.0755(3) 0.0293(14) Uani 1 d . .
H49 H 0.0914(4) 0.3416(4) 0.0678(3) 0.036(10) Uiso 1 calc R .
C50 C 0.2063(4) 0.3273(4) 0.0321(2) 0.0263(13) Uani 1 d . .
C51 C 0.1553(5) 0.3417(4) -0.0217(2) 0.0284(13) Uani 1 d . .
C52 C 0.2263(5) 0.3328(4) -0.0528(2) 0.0306(14) Uani 1 d . .
C53 C 0.3180(4) 0.3150(4) -0.0164(2) 0.0265(13) Uani 1 d . .
C54 C 0.4101(5) 0.3083(3) -0.0324(2) 0.0264(13) Uani 1 d . .
H54 H 0.4083(5) 0.3089(3) -0.0686(2) 0.036(10) Uiso 1 calc R .
C55 C 0.5033(5) 0.3008(3) 0.0007(3) 0.0262(12) Uani 1 d . .
C56 C 0.5985(5) 0.3092(4) -0.0165(3) 0.0279(13) Uani 1 d . .
C57 C 0.6708(5) 0.3071(4) 0.0278(3) 0.0294(13) Uani 1 d . .
C58 C 0.6208(5) 0.2971(4) 0.0726(3) 0.0312(14) Uani 1 d . .
C59 C 0.6684(5) 0.3035(4) 0.1259(3) 0.0307(14) Uani 1 d . .
H59 H 0.7377(5) 0.3012(4) 0.1333(3) 0.036(10) Uiso 1 calc R .
C60 C 0.6225(5) 0.3129(4) 0.1692(3) 0.0296(13) Uani 1 d . .
C61 C 0.6754(5) 0.3385(4) 0.2203(3) 0.0343(15) Uani 1 d . .
C62 C 0.6070(5) 0.3507(4) 0.2506(3) 0.0309(14) Uani 1 d . .
C63 C 0.5114(5) 0.3304(3) 0.2173(2) 0.0269(13) Uani 1 d . .
C64 C 0.4207(5) 0.3382(3) 0.2342(2) 0.0256(12) Uani 1 d . .
H64 H 0.4242(5) 0.3453(3) 0.2702(2) 0.036(10) Uiso 1 calc R .
C65 C 0.2236(5) 0.3665(4) 0.2737(3) 0.0331(15) Uani 1 d . .
H65A H 0.2694(5) 0.3364(4) 0.2974(3) 0.042(6) Uiso 1 calc R .
H65B H 0.1565(5) 0.3544(4) 0.2773(3) 0.042(6) Uiso 1 calc R .
C66 C 0.2443(6) 0.4429(4) 0.2906(3) 0.042(2) Uani 1 d . .
H66A H 0.2392(38) 0.4482(7) 0.3269(7) 0.047(5) Uiso 1 calc R .
H66B H 0.1966(25) 0.4730(5) 0.2688(14) 0.047(5) Uiso 1 calc R .
H66C H 0.3103(15) 0.4556(9) 0.2867(20) 0.047(5) Uiso 1 calc R .
C67 C 0.0518(4) 0.3704(3) 0.1672(2) 0.0251(12) Uani 1 d . .
H67A H 0.0322(4) 0.3631(3) 0.2009(2) 0.042(6) Uiso 1 calc R .
H67B H 0.0121(4) 0.3393(3) 0.1414(2) 0.042(6) Uiso 1 calc R .
C68 C 0.0306(5) 0.4469(4) 0.1497(3) 0.0323(14) Uani 1 d . .
H68A H -0.0397(6) 0.4557(9) 0.1442(20) 0.047(5) Uiso 1 calc R .
H68B H 0.0530(35) 0.4549(8) 0.1173(11) 0.047(5) Uiso 1 calc R .
H68C H 0.0653(31) 0.4779(4) 0.1766(9) 0.047(5) Uiso 1 calc R .
C69 C 0.0490(5) 0.3652(4) -0.0396(3) 0.0339(15) Uani 1 d . .
C70A C 0.0367(8) 0.4399(7) -0.0243(5) 0.028(3) Uani 0.50 d P .
C70B C -0.0188(12) 0.3072(10) -0.0374(6) 0.044(4) Uani 0.50 d P .
C71 C 0.2125(6) 0.3449(5) -0.1111(3) 0.041(2) Uani 1 d . .
H71A H 0.1468(6) 0.3285(5) -0.1282(3) 0.042(6) Uiso 1 calc R .
H71B H 0.2612(6) 0.3172(5) -0.1246(3) 0.042(6) Uiso 1 calc R .
C72 C 0.2234(8) 0.4221(5) -0.1255(3) 0.064(3) Uani 1 d . .
H72A H 0.2128(39) 0.4268(7) -0.1632(4) 0.047(5) Uiso 1 calc R .
H72B H 0.2892(15) 0.4382(9) -0.1098(17) 0.047(5) Uiso 1 calc R .
H72C H 0.1751(27) 0.4499(7) -0.1124(18) 0.047(5) Uiso 1 calc R .
C73 C 0.6080(5) 0.3203(4) -0.0730(3) 0.0328(14) Uani 1 d . .
H73A H 0.6746(5) 0.3373(4) -0.0734(3) 0.042(6) Uiso 1 calc R .
H73B H 0.5611(5) 0.3563(4) -0.0888(3) 0.042(6) Uiso 1 calc R .
C74 C 0.5887(5) 0.2528(4) -0.1070(3) 0.0337(15) Uani 1 d . .
H74A H 0.5926(39) 0.2636(7) -0.1428(5) 0.047(5) Uiso 1 calc R .
H74B H 0.5235(16) 0.2349(16) -0.1061(17) 0.047(5) Uiso 1 calc R .
H74C H 0.6379(24) 0.2180(11) -0.0931(13) 0.047(5) Uiso 1 calc R .
C75 C 0.7819(5) 0.3172(4) 0.0329(3) 0.038(2) Uani 1 d . .
H75A H 0.8013(5) 0.2993(4) 0.0013(3) 0.042(6) Uiso 1 calc R .
H75B H 0.8167(5) 0.2897(4) 0.0627(3) 0.042(6) Uiso 1 calc R .
C76 C 0.8144(5) 0.3933(4) 0.0408(3) 0.043(2) Uani 1 d . .
H76A H 0.8858(6) 0.3958(5) 0.0477(21) 0.047(5) Uiso 1 calc R .
H76B H 0.7904(34) 0.4126(9) 0.0702(13) 0.047(5) Uiso 1 calc R .
H76C H 0.7875(33) 0.4196(7) 0.0094(8) 0.047(5) Uiso 1 calc R .
C77 C 0.7866(5) 0.3531(5) 0.2353(3) 0.044(2) Uani 1 d . .
H77A H 0.8082(5) 0.3511(5) 0.2734(3) 0.042(6) Uiso 1 calc R .
H77B H 0.8224(5) 0.3171(5) 0.2200(3) 0.042(6) Uiso 1 calc R .
C78 C 0.8110(6) 0.4250(5) 0.2155(4) 0.054(2) Uani 1 d . .
H78A H 0.8819(7) 0.4322(12) 0.2238(19) 0.047(5) Uiso 1 calc R .
H78B H 0.7789(32) 0.4608(6) 0.2322(16) 0.047(5) Uiso 1 calc R .
H78C H 0.7878(36) 0.4275(11) 0.1778(5) 0.047(5) Uiso 1 calc R .
C79 C 0.6205(5) 0.3860(4) 0.3035(3) 0.0350(15) Uani 1 d . .
H79A H 0.6892(5) 0.3805(4) 0.3219(3) 0.042(6) Uiso 1 calc R .
H79B H 0.5785(5) 0.3630(4) 0.3243(3) 0.042(6) Uiso 1 calc R .
C80 C 0.5950(6) 0.4647(4) 0.2994(3) 0.043(2) Uani 1 d . .
H80A H 0.6040(38) 0.4845(7) 0.3343(3) 0.047(5) Uiso 1 calc R .
H80B H 0.5269(13) 0.4706(4) 0.2814(19) 0.047(5) Uiso 1 calc R .
H80C H 0.6381(26) 0.4882(6) 0.2799(18) 0.047(5) Uiso 1 calc R .
C81 C 0.4996(14) 0.0416(10) 0.5700(8) 0.052(4) Uani 0.50 d P .
C81A C 0.4433(17) 0.0587(12) 0.5870(10) 0.069(6) Uani 0.50 d P .
Cl1 Cl 0.5283(4) 0.0050(3) 0.6338(2) 0.0283(14) Uani 0.50 d P .
Cl2 Cl 0.3660(4) 0.0090(2) 0.5406(2) 0.0506(14) Uani 0.50 d P .
Cl1A Cl 0.5220(8) 0.0080(6) 0.6349(5) 0.091(4) Uani 0.50 d P .
Cl2A Cl 0.4000(5) -0.0028(3) 0.5256(3) 0.082(2) Uani 0.50 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 140.8(2) . . ?
N7 Gd N4 144.8(2) . . ?
N1 Gd N4 72.3(2) . . ?
N7 Gd N6 71.5(2) . . ?
N1 Gd N6 79.7(2) . . ?
N4 Gd N6 140.9(2) . . ?
N7 Gd N3 82.2(2) . . ?
N1 Gd N3 110.9(2) . . ?
N4 Gd N3 71.1(2) . . ?
N6 Gd N3 146.3(2) . . ?
N7 Gd N8 72.4(2) . . ?
N1 Gd N8 143.4(2) . . ?
N4 Gd N8 81.8(2) . . ?
N6 Gd N8 107.4(3) . . ?
N3 Gd N8 83.4(2) . . ?
N7 Gd N2 79.9(2) . . ?
N1 Gd N2 71.3(2) . . ?
N4 Gd N2 110.4(2) . . ?
N6 Gd N2 84.7(2) . . ?
N3 Gd N2 69.9(2) . . ?
N8 Gd N2 143.8(2) . . ?
N7 Gd N5 109.3(3) . . ?
N1 Gd N5 82.9(2) . . ?
N4 Gd N5 81.5(2) . . ?
N6 Gd N5 68.3(2) . . ?
N3 Gd N5 142.8(2) . . ?
N8 Gd N5 67.8(2) . . ?
N2 Gd N5 145.7(2) . . ?
C4 N1 C1 106.4(5) . . ?
C4 N1 Gd 125.0(4) . . ?
C1 N1 Gd 124.4(4) . . ?
C6 N2 C9 105.5(5) . . ?
C6 N2 Gd 122.2(4) . . ?
C9 N2 Gd 125.0(4) . . ?
C14 N3 C11 105.9(5) . . ?
C14 N3 Gd 122.6(4) . . ?
C11 N3 Gd 125.4(4) . . ?
C19 N4 C16 106.4(5) . . ?
C19 N4 Gd 124.0(4) . . ?
C16 N4 Gd 124.0(4) . . ?
N1 C1 C20 126.0(5) . . ?
N1 C1 C2 109.1(5) . . ?
C20 C1 C2 124.6(5) . . ?
C3 C2 C1 107.1(5) . . ?
C2 C3 C4 107.1(5) . . ?
N1 C4 C5 126.6(5) . . ?
N1 C4 C3 110.1(5) . . ?
C5 C4 C3 122.9(5) . . ?
C6 C5 C4 124.9(6) . . ?
C6 C5 C21 117.3(5) . . ?
C4 C5 C21 117.2(5) . . ?
N2 C6 C5 126.1(5) . . ?
N2 C6 C7 110.6(5) . . ?
C5 C6 C7 123.1(5) . . ?
C8 C7 C6 106.6(5) . . ?
C7 C8 C9 107.1(5) . . ?
N2 C9 C10 124.7(5) . . ?
N2 C9 C8 110.0(5) . . ?
C10 C9 C8 125.3(5) . . ?
C11 C10 C9 126.5(5) . . ?
C11 C10 C27 117.4(5) . . ?
C9 C10 C27 115.9(5) . . ?
C10 C11 N3 124.9(5) . . ?
C10 C11 C12 125.6(6) . . ?
N3 C11 C12 109.3(5) . . ?
C13 C12 C11 107.9(5) . . ?
C12 C13 C14 107.3(5) . . ?
N3 C14 C15 126.4(5) . . ?
N3 C14 C13 109.5(5) . . ?
C15 C14 C13 123.9(5) . . ?
C16 C15 C14 125.3(6) . . ?
C16 C15 C33 117.1(5) . . ?
C14 C15 C33 117.1(5) . . ?
N4 C16 C15 126.0(5) . . ?
N4 C16 C17 109.6(5) . . ?
C15 C16 C17 124.2(5) . . ?
C18 C17 C16 107.1(5) . . ?
C17 C18 C19 107.2(5) . . ?
N4 C19 C20 125.3(5) . . ?
N4 C19 C18 109.5(5) . . ?
C20 C19 C18 124.8(5) . . ?
C19 C20 C1 126.6(5) . . ?
C19 C20 C39 117.5(5) . . ?
C1 C20 C39 115.2(5) . . ?
C26 C21 C22 116.2(7) . . ?
C26 C21 C5 120.5(6) . . ?
C22 C21 C5 123.3(7) . . ?
C21 C22 C23 121.6(9) . . ?
C24 C23 C22 120.7(8) . . ?
C23 C24 C25 118.1(7) . . ?
C24 C25 C26 121.5(8) . . ?
C21 C26 C25 121.6(7) . . ?
C28 C27 C32 118.6(6) . . ?
C28 C27 C10 120.7(6) . . ?
C32 C27 C10 120.6(6) . . ?
C27 C28 C29 119.9(7) . . ?
C30 C29 C28 121.4(7) . . ?
C29 C30 C31 119.4(6) . . ?
C32 C31 C30 119.3(7) . . ?
C31 C32 C27 121.4(7) . . ?
C38 C33 C34 118.5(6) . . ?
C38 C33 C15 121.3(6) . . ?
C34 C33 C15 120.1(6) . . ?
C33 C34 C35 120.1(7) . . ?
C36 C35 C34 119.9(6) . . ?
C37 C36 C35 120.0(6) . . ?
C36 C37 C38 120.0(7) . . ?
C33 C38 C37 121.4(7) . . ?
C44 C39 C40 118.1(6) . . ?
C44 C39 C20 120.3(6) . . ?
C40 C39 C20 121.6(6) . . ?
C39 C40 C41 119.8(8) . . ?
C42 C41 C40 120.8(8) . . ?
C43 C42 C41 119.0(7) . . ?
C42 C43 C44 120.8(8) . . ?
C39 C44 C43 121.5(7) . . ?
C45 N5 C48 106.7(6) . . ?
C45 N5 Gd 122.9(5) . . ?
C48 N5 Gd 121.6(5) . . ?
C50 N6 C53 104.9(6) . . ?
C50 N6 Gd 126.2(5) . . ?
C53 N6 Gd 123.0(5) . . ?
C58 N7 C55 106.5(6) . . ?
C58 N7 Gd 123.5(5) . . ?
C55 N7 Gd 125.7(5) . . ?
C63 N8 C60 105.6(6) . . ?
C63 N8 Gd 128.7(5) . . ?
C60 N8 Gd 121.9(5) . . ?
C64 C45 N5 124.3(6) . . ?
C64 C45 C46 126.4(6) . . ?
N5 C45 C46 109.1(6) . . ?
C47 C46 C45 107.6(5) . . ?
C47 C46 C65 127.9(6) . . ?
C45 C46 C65 124.5(6) . . ?
C46 C47 C48 107.4(5) . . ?
C46 C47 C67 128.5(5) . . ?
C48 C47 C67 124.0(5) . . ?
N5 C48 C49 124.4(6) . . ?
N5 C48 C47 109.2(6) . . ?
C49 C48 C47 126.3(6) . . ?
C48 C49 C50 126.9(6) . . ?
N6 C50 C49 125.6(6) . . ?
N6 C50 C51 111.8(6) . . ?
C49 C50 C51 122.5(5) . . ?
C52 C51 C50 105.8(5) . . ?
C52 C51 C69 127.3(6) . . ?
C50 C51 C69 126.8(5) . . ?
C51 C52 C53 105.7(5) . . ?
C51 C52 C71 127.0(6) . . ?
C53 C52 C71 127.1(6) . . ?
N6 C53 C54 125.5(6) . . ?
N6 C53 C52 111.6(5) . . ?
C54 C53 C52 122.8(6) . . ?
C55 C54 C53 126.5(6) . . ?
N7 C55 C54 125.2(6) . . ?
N7 C55 C56 110.1(6) . . ?
C54 C55 C56 124.4(6) . . ?
C57 C56 C55 106.5(5) . . ?
C57 C56 C73 129.0(6) . . ?
C55 C56 C73 124.4(6) . . ?
C56 C57 C58 106.8(5) . . ?
C56 C57 C75 128.4(6) . . ?
C58 C57 C75 124.6(6) . . ?
N7 C58 C59 125.3(6) . . ?
N7 C58 C57 109.9(6) . . ?
C59 C58 C57 124.2(6) . . ?
C60 C59 C58 126.8(6) . . ?
N8 C60 C59 126.3(6) . . ?
N8 C60 C61 110.2(6) . . ?
C59 C60 C61 123.1(6) . . ?
C62 C61 C60 107.8(6) . . ?
C62 C61 C77 126.7(7) . . ?
C60 C61 C77 125.4(6) . . ?
C61 C62 C63 104.9(6) . . ?
C61 C62 C79 129.0(6) . . ?
C63 C62 C79 125.6(6) . . ?
N8 C63 C64 126.3(6) . . ?
N8 C63 C62 111.5(6) . . ?
C64 C63 C62 122.1(6) . . ?
C45 C64 C63 125.8(6) . . ?
C46 C65 C66 113.8(6) . . ?
C47 C67 C68 111.8(5) . . ?
C70B C69 C70A 127.2(9) . . ?
C70B C69 C51 110.5(8) . . ?
C70A C69 C51 110.8(7) . . ?
C52 C71 C72 113.1(7) . . ?
C56 C73 C74 113.2(6) . . ?
C57 C75 C76 113.3(6) . . ?
C78 C77 C61 110.9(7) . . ?
C62 C79 C80 113.0(6) . . ?
C81A C81 Cl1 76.5(17) . . ?
C81A C81 Cl1A 72.9(17) . . ?
Cl1 C81 Cl1A 3.7(7) . . ?
C81A C81 Cl2A 83.2(19) . . ?
Cl1 C81 Cl2A 114.0(9) . . ?
Cl1A C81 Cl2A 113.5(10) . . ?
C81A C81 Cl2 62.0(17) . . ?
Cl1 C81 Cl2 104.7(8) . . ?
Cl1A C81 Cl2 103.0(9) . . ?
Cl2A C81 Cl2 21.2(4) . . ?
C81 C81A Cl2 86.4(21) . . ?
C81 C81A Cl1A 73.5(18) . . ?
Cl2 C81A Cl1A 113.2(14) . . ?
C81 C81A Cl1 70.4(17) . . ?
Cl2 C81A Cl1 112.2(13) . . ?
Cl1A C81A Cl1 3.1(7) . . ?
C81 C81A Cl2A 65.9(19) . . ?
Cl2 C81A Cl2A 20.6(4) . . ?
Cl1A C81A Cl2A 106.5(13) . . ?
Cl1 C81A Cl2A 104.5(12) . . ?
C81 Cl1 C81A 33.0(10) . . ?
Cl2A Cl2 C81A 100.2(14) . . ?
Cl2A Cl2 C81 68.7(11) . . ?
C81A Cl2 C81 31.6(10) . . ?
C81A Cl1A C81 33.6(10) . . ?
Cl2 Cl2A C81 90.1(13) . . ?
Cl2 Cl2A C81A 59.2(13) . . ?
C81 Cl2A C81A 30.9(9) . . ?
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 2.461(7) . ?
Gd N1 2.486(5) . ?
Gd N4 2.503(5) . ?
Gd N6 2.531(7) . ?
Gd N3 2.537(5) . ?
Gd N8 2.539(8) . ?
Gd N2 2.542(5) . ?
Gd N5 2.658(8) . ?
N1 C4 1.370(8) . ?
N1 C1 1.380(7) . ?
N2 C6 1.377(7) . ?
N2 C9 1.391(7) . ?
N3 C14 1.377(8) . ?
N3 C11 1.404(7) . ?
N4 C19 1.380(7) . ?
N4 C16 1.383(7) . ?
C1 C20 1.411(8) . ?
C1 C2 1.464(8) . ?
C2 C3 1.345(9) . ?
C3 C4 1.450(8) . ?
C4 C5 1.414(8) . ?
C5 C6 1.414(8) . ?
C5 C21 1.490(9) . ?
C6 C7 1.442(8) . ?
C7 C8 1.368(8) . ?
C8 C9 1.438(8) . ?
C9 C10 1.413(8) . ?
C10 C11 1.403(9) . ?
C10 C27 1.513(8) . ?
C11 C12 1.429(8) . ?
C12 C13 1.351(9) . ?
C13 C14 1.447(8) . ?
C14 C15 1.414(8) . ?
C15 C16 1.401(7) . ?
C15 C33 1.501(8) . ?
C16 C17 1.438(8) . ?
C17 C18 1.361(8) . ?
C18 C19 1.441(8) . ?
C19 C20 1.400(8) . ?
C20 C39 1.516(7) . ?
C21 C26 1.350(11) . ?
C21 C22 1.363(11) . ?
C22 C23 1.411(12) . ?
C23 C24 1.331(12) . ?
C24 C25 1.343(11) . ?
C25 C26 1.397(12) . ?
C27 C28 1.390(9) . ?
C27 C32 1.398(10) . ?
C28 C29 1.399(9) . ?
C29 C30 1.376(12) . ?
C30 C31 1.401(11) . ?
C31 C32 1.395(9) . ?
C33 C38 1.387(10) . ?
C33 C34 1.400(9) . ?
C34 C35 1.403(9) . ?
C35 C36 1.401(10) . ?
C36 C37 1.368(10) . ?
C37 C38 1.396(9) . ?
C39 C44 1.340(10) . ?
C39 C40 1.395(10) . ?
C40 C41 1.407(10) . ?
C41 C42 1.365(13) . ?
C42 C43 1.339(11) . ?
C43 C44 1.412(10) . ?
N5 C45 1.393(10) . ?
N5 C48 1.391(9) . ?
N6 C50 1.370(9) . ?
N6 C53 1.377(9) . ?
N7 C58 1.370(9) . ?
N7 C55 1.371(9) . ?
N8 C63 1.366(10) . ?
N8 C60 1.367(9) . ?
C45 C64 1.389(9) . ?
C45 C46 1.438(8) . ?
C46 C47 1.369(9) . ?
C46 C65 1.508(8) . ?
C47 C48 1.440(8) . ?
C47 C67 1.506(8) . ?
C48 C49 1.395(9) . ?
C49 C50 1.402(8) . ?
C50 C51 1.448(9) . ?
C51 C52 1.391(8) . ?
C51 C69 1.504(9) . ?
C52 C53 1.448(9) . ?
C52 C71 1.494(9) . ?
C53 C54 1.410(8) . ?
C54 C55 1.392(9) . ?
C55 C56 1.469(8) . ?
C56 C57 1.352(9) . ?
C56 C73 1.506(9) . ?
C57 C58 1.471(9) . ?
C57 C75 1.514(9) . ?
C58 C59 1.403(10) . ?
C59 C60 1.400(9) . ?
C60 C61 1.454(9) . ?
C61 C62 1.356(10) . ?
C61 C77 1.520(9) . ?
C62 C63 1.465(9) . ?
C62 C79 1.498(10) . ?
C63 C64 1.407(9) . ?
C65 C66 1.527(11) . ?
C67 C68 1.533(9) . ?
C69 C70B 1.45(2) . ?
C69 C70A 1.49(2) . ?
C71 C72 1.529(13) . ?
C73 C74 1.546(10) . ?
C75 C76 1.514(11) . ?
C77 C78 1.521(13) . ?
C79 C80 1.534(11) . ?
C81 C81A 1.02(3) . ?
C81 Cl1 1.76(2) . ?
C81 Cl1A 1.76(2) . ?
C81 Cl2A 1.80(2) . ?
C81 Cl2 1.94(2) . ?
C81A Cl2 1.71(3) . ?
C81A Cl1A 1.76(2) . ?
C81A Cl1 1.81(2) . ?
C81A Cl2A 1.96(3) . ?
Cl2 Cl2A 0.701(9) . ?
