#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:53:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179941 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/36/7023619.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_7023619
loop_
_publ_author_name
'Wang, Hailong'
'Liu, Chenxi'
'Liu, Tao'
'Zeng, Suyuan'
'Cao, Wei'
'Ma, Qi'
'Duan, Chunying'
'Dou, Jianmin'
'Jiang, Jianzhuang'
_publ_section_title
;
 Mixed (phthalocyaninato)(Schiff-base) di-dysprosium sandwich complexes.
 Effect of magnetic coupling on the SMM behavior.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15355
_journal_page_last               15360
_journal_paper_doi               10.1039/c3dt51590g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C86 H52 Gd2 N18 O5, C2 H2 Cl6, C H Cl3'
_chemical_formula_sum            'C89 H55 Cl9 Gd2 N18 O5'
_chemical_formula_weight         2090.06
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.119(6)
_cell_angle_beta                 107.452(6)
_cell_angle_gamma                91.663(5)
_cell_formula_units_Z            1
_cell_length_a                   12.3447(9)
_cell_length_b                   12.6876(4)
_cell_length_c                   14.8992(11)
_cell_measurement_reflns_used    6788
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      2.88
_cell_volume                     1982.3(3)
_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15418
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.89
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.032
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.489
_refine_diff_density_min         -2.872
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         7352
_refine_ls_number_restraints     2595
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1343P)²+3.6195P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1792
_refine_ls_wR_factor_ref         0.1898
_reflns_number_gt                6285
_reflns_number_total             7352
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51590g.txt
_cod_data_source_block           2
_cod_original_cell_volume        1982.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023619
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.15281(3) -0.02143(3) 0.49115(2) 0.02050(15) Uani 1 1 d U . .
Cl1 Cl 0.7241(6) 0.4058(8) 0.8972(5) 0.203(3) Uani 1 1 d DU . .
Cl2 Cl 0.6509(8) 0.2953(5) 1.0033(5) 0.212(4) Uani 1 1 d DU . .
Cl3 Cl 0.5124(6) 0.4378(7) 0.9358(7) 0.204(3) Uani 1 1 d DU . .
Cl4 Cl -0.3587(9) 0.2403(10) 0.1758(9) 0.165(5) Uani 0.50 1 d PDU A 2
Cl5 Cl -0.5893(8) 0.2535(10) 0.0713(9) 0.147(4) Uani 0.50 1 d PDU A 2
Cl6 Cl -0.5215(11) 0.0369(10) 0.0656(11) 0.181(4) Uani 0.50 1 d PDU . 2
N1 N 0.2629(5) 0.1460(5) 0.5036(5) 0.0248(11) Uani 1 1 d U B .
N2 N 0.4491(6) 0.1641(5) 0.6313(5) 0.0299(13) Uani 1 1 d U B .
N3 N 0.3531(5) -0.0421(5) 0.5322(4) 0.0243(12) Uani 1 1 d U B .
N4 N 0.3293(5) -0.2569(5) 0.4576(5) 0.0266(12) Uani 1 1 d U B .
N5 N 0.1694(5) -0.2038(5) 0.3537(5) 0.0241(11) Uani 1 1 d U B .
N6 N 0.0095(5) -0.2248(5) 0.2005(4) 0.0265(12) Uani 1 1 d U B .
N7 N 0.0798(5) -0.0156(5) 0.3238(4) 0.0231(11) Uani 1 1 d U B .
N8 N 0.1213(5) 0.1958(5) 0.3819(5) 0.0246(11) Uani 1 1 d U B .
N9 N -0.2428(11) -0.0935(9) 0.3075(8) 0.026(2) Uiso 0.50 1 d PDU . 1
N10 N -0.1760(9) 0.1345(9) 0.4023(7) 0.0245(19) Uiso 0.50 1 d PDU . 1
O1 O 0.0355(4) 0.1196(4) 0.5538(4) 0.0275(10) Uani 1 1 d DU . .
O2 O 0.2058(9) 0.2562(9) 0.7350(8) 0.034(2) Uani 0.50 1 d PDU . 1
O3 O 0.0810(10) -0.2409(9) 0.5169(10) 0.034(2) Uani 0.50 1 d PDU . 1
O5 O 0.1969(10) 0.0305(11) 0.6743(9) 0.037(2) Uani 0.50 1 d PDU B 2
H5A H 0.2564 0.0193 0.7170 0.056 Uiso 0.50 1 d PRD B 2
H5B H 0.1559 -0.0410 0.6298 0.056 Uiso 0.50 1 d PRD B 2
C1 C 0.2158(6) 0.2222(6) 0.4655(6) 0.0234(13) Uani 1 1 d U . .
C2 C 0.2889(6) 0.3361(6) 0.5233(6) 0.0242(13) Uani 1 1 d U B .
C3 C 0.2803(6) 0.4393(6) 0.5114(6) 0.0286(14) Uani 1 1 d U . .
H3 H 0.2155 0.4443 0.4627 0.034 Uiso 1 1 calc R B .
C4 C 0.3718(7) 0.5346(6) 0.5747(7) 0.0330(16) Uani 1 1 d U B .
H4 H 0.3686 0.6042 0.5681 0.040 Uiso 1 1 calc R . .
C5 C 0.4682(7) 0.5262(7) 0.6477(7) 0.0378(18) Uani 1 1 d U . .
H5 H 0.5273 0.5916 0.6902 0.045 Uiso 1 1 calc R B .
C6 C 0.4792(7) 0.4238(7) 0.6593(6) 0.0340(16) Uani 1 1 d U B .
H6 H 0.5446 0.4183 0.7071 0.041 Uiso 1 1 calc R . .
C7 C 0.3856(6) 0.3286(6) 0.5946(6) 0.0274(14) Uani 1 1 d U . .
C8 C 0.3682(6) 0.2055(6) 0.5797(6) 0.0253(13) Uani 1 1 d U B .
C9 C 0.4430(6) 0.0479(6) 0.6054(5) 0.0253(13) Uani 1 1 d U . .
C10 C 0.5363(7) 0.0009(6) 0.6548(6) 0.0268(14) Uani 1 1 d U B .
C11 C 0.6452(6) 0.0551(7) 0.7330(6) 0.0296(15) Uani 1 1 d U . .
H11 H 0.6711 0.1362 0.7631 0.035 Uiso 1 1 calc R B .
C12 C 0.7127(7) -0.0180(7) 0.7633(6) 0.0320(16) Uani 1 1 d U B .
H12 H 0.7846 0.0153 0.8163 0.038 Uiso 1 1 calc R . .
C13 C 0.6750(6) -0.1407(6) 0.7160(6) 0.0270(14) Uani 1 1 d U . .
H13 H 0.7217 -0.1865 0.7395 0.032 Uiso 1 1 calc R B .
C14 C 0.5701(6) -0.1952(7) 0.6352(6) 0.0264(14) Uani 1 1 d U B .
H14 H 0.5470 -0.2769 0.6023 0.032 Uiso 1 1 calc R . .
C15 C 0.4993(6) -0.1226(6) 0.6044(5) 0.0256(14) Uani 1 1 d U . .
C16 C 0.3851(6) -0.1465(6) 0.5258(5) 0.0244(13) Uani 1 1 d U B .
C17 C 0.2338(6) -0.2824(6) 0.3757(5) 0.0240(13) Uani 1 1 d U . .
C18 C 0.1816(7) -0.4033(6) 0.2927(6) 0.0267(14) Uani 1 1 d U B .
C19 C 0.2102(7) -0.5135(6) 0.2780(6) 0.0299(15) Uani 1 1 d U . .
H19 H 0.2729 -0.5203 0.3275 0.036 Uiso 1 1 calc R B .
C20 C 0.1432(7) -0.6115(6) 0.1888(6) 0.0327(16) Uani 1 1 d U B .
H20 H 0.1615 -0.6855 0.1781 0.039 Uiso 1 1 calc R . .
C21 C 0.0487(7) -0.6042(7) 0.1136(6) 0.0366(17) Uani 1 1 d U . .
H21 H 0.0038 -0.6726 0.0547 0.044 Uiso 1 1 calc R B .
C22 C 0.0211(7) -0.4916(6) 0.1271(6) 0.0292(14) Uani 1 1 d U B .
H22 H -0.0405 -0.4845 0.0769 0.035 Uiso 1 1 calc R . .
C23 C 0.0891(6) -0.3934(6) 0.2174(6) 0.0255(13) Uani 1 1 d U . .
C24 C 0.0838(6) -0.2663(6) 0.2566(5) 0.0235(13) Uani 1 1 d U B .
C25 C 0.0128(6) -0.1099(6) 0.2301(5) 0.0243(13) Uani 1 1 d U . .
C26 C -0.0569(6) -0.0642(7) 0.1598(5) 0.0280(14) Uani 1 1 d U B .
C27 C -0.1375(8) -0.1211(7) 0.0586(6) 0.0395(18) Uani 1 1 d U . .
H27 H -0.1583 -0.2032 0.0219 0.047 Uiso 1 1 calc R B .
C28 C -0.1866(9) -0.0466(8) 0.0139(7) 0.047(2) Uani 1 1 d U B .
H28 H -0.2441 -0.0813 -0.0523 0.056 Uiso 1 1 calc R . .
C29 C -0.1544(9) 0.0688(8) 0.0619(6) 0.046(2) Uani 1 1 d U . .
H29 H -0.1885 0.1124 0.0279 0.056 Uiso 1 1 calc R B .
C30 C -0.0677(7) 0.1303(7) 0.1658(6) 0.0354(16) Uani 1 1 d U B .
H30 H -0.0435 0.2120 0.1994 0.042 Uiso 1 1 calc R . .
C31 C -0.0232(7) 0.0588(6) 0.2119(6) 0.0278(14) Uani 1 1 d U . .
C32 C 0.0643(6) 0.0870(6) 0.3149(5) 0.0218(12) Uani 1 1 d U B .
C33 C -0.2998(8) -0.0294(7) 0.2524(7) 0.022(2) Uani 0.50 1 d PGDU C 1
C34 C -0.2676(7) 0.0931(8) 0.3022(6) 0.034(2) Uani 0.50 1 d PGDU C 1
C35 C -0.3308(9) 0.1601(6) 0.2597(8) 0.041(3) Uani 0.50 1 d PGU C 1
H35 H -0.3093 0.2421 0.2931 0.050 Uiso 0.50 1 calc PR C 1
C36 C -0.4262(9) 0.1047(9) 0.1674(8) 0.052(3) Uani 0.50 1 d PGU C 1
H36 H -0.4685 0.1495 0.1390 0.062 Uiso 0.50 1 calc PR C 1
C37 C -0.4584(8) -0.0178(9) 0.1176(7) 0.047(3) Uani 0.50 1 d PGU C 1
H37 H -0.5222 -0.0549 0.0558 0.056 Uiso 0.50 1 calc PR C 1
C38 C -0.3952(9) -0.0849(6) 0.1601(7) 0.044(3) Uani 0.50 1 d PGU C 1
H38 H -0.4168 -0.1668 0.1267 0.053 Uiso 0.50 1 calc PR C 1
C39 C -0.1133(13) 0.2478(11) 0.4366(11) 0.031(3) Uani 0.50 1 d PDU D 1
H39 H -0.1322 0.2869 0.3950 0.037 Uiso 0.50 1 calc PR D 1
C40 C -0.0194(8) 0.3023(7) 0.5373(7) 0.023(2) Uani 0.50 1 d PGDU . 1
C41 C 0.0478(9) 0.2479(5) 0.5918(7) 0.025(3) Uani 0.50 1 d PGDU . 1
C42 C 0.1381(9) 0.3156(8) 0.6859(7) 0.029(3) Uani 0.50 1 d PGDU . 1
C43 C 0.1614(9) 0.4378(7) 0.7255(7) 0.036(3) Uani 0.50 1 d PGU . 1
H43 H 0.2219 0.4832 0.7884 0.043 Uiso 0.50 1 calc PR . 1
C44 C 0.0943(10) 0.4923(5) 0.6709(9) 0.037(3) Uani 0.50 1 d PGU . 1
H44 H 0.1098 0.5741 0.6973 0.044 Uiso 0.50 1 calc PR . 1
C45 C 0.0039(9) 0.4246(8) 0.5768(8) 0.030(3) Uani 0.50 1 d PGU . 1
H45 H -0.0410 0.4610 0.5403 0.037 Uiso 0.50 1 calc PR . 1
C46 C 0.282(2) 0.3268(19) 0.8394(13) 0.079(6) Uani 0.50 1 d PDU E 1
H46A H 0.3126 0.2768 0.8707 0.119 Uiso 0.50 1 calc PR E 1
H46B H 0.2418 0.3792 0.8802 0.119 Uiso 0.50 1 calc PR E 1
H46C H 0.3448 0.3725 0.8381 0.119 Uiso 0.50 1 calc PR E 1
C47 C -0.2423(13) -0.2144(10) 0.2480(11) 0.026(2) Uani 0.50 1 d PDU F 1
H47 H -0.2846 -0.2524 0.1760 0.031 Uiso 0.50 1 calc PR F 1
C48 C -0.1766(8) -0.2804(8) 0.2975(8) 0.024(3) Uani 0.50 1 d PGDU . 1
C49 C -0.0801(9) -0.2297(6) 0.3892(8) 0.024(3) Uani 0.50 1 d PGU . 1
C50 C -0.0191(8) -0.3012(8) 0.4273(7) 0.021(2) Uani 0.50 1 d PGU . 1
C51 C -0.0546(9) -0.4234(8) 0.3737(8) 0.032(3) Uani 0.50 1 d PGU . 1
H51 H -0.0137 -0.4712 0.3992 0.039 Uiso 0.50 1 calc PR . 1
C52 C -0.1510(10) -0.4740(6) 0.2820(8) 0.035(3) Uani 0.50 1 d PGU . 1
H52 H -0.1748 -0.5558 0.2462 0.042 Uiso 0.50 1 calc PR . 1
C53 C -0.2121(8) -0.4026(8) 0.2439(7) 0.031(3) Uani 0.50 1 d PGU . 1
H53 H -0.2766 -0.4365 0.1826 0.037 Uiso 0.50 1 calc PR . 1
C54 C 0.1233(17) -0.3069(16) 0.5729(14) 0.049(4) Uani 0.50 1 d PDU G 1
H54A H 0.1885 -0.2586 0.6350 0.074 Uiso 0.50 1 calc PR G 1
H54B H 0.1465 -0.3758 0.5284 0.074 Uiso 0.50 1 calc PR G 1
H54C H 0.0636 -0.3307 0.5930 0.074 Uiso 0.50 1 calc PR G 1
C55 C 0.6038(9) 0.3378(11) 0.9020(10) 0.113(5) Uani 1 1 d DU . .
H55 H 0.5638 0.2686 0.8333 0.169 Uiso 1 1 d R . .
C56 C -0.5028(11) 0.1875(12) 0.1397(14) 0.112(6) Uani 0.50 1 d PDU A 2
H56 H -0.5212 0.2124 0.2048 0.168 Uiso 0.50 1 d PR A 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
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
O1 Gd1 O1 69.89(17) 2_556 .
O1 Gd1 O5 92.1(3) 2_556 .
O1 Gd1 O5 73.4(3) . .
O1 Gd1 N1 144.84(18) 2_556 .
O1 Gd1 N1 82.57(18) . .
O5 Gd1 N1 100.7(3) . .
O1 Gd1 N3 143.49(17) 2_556 .
O1 Gd1 N3 139.81(18) . .
O5 Gd1 N3 82.0(3) . .
N1 Gd1 N3 71.26(19) . .
O1 Gd1 N5 84.98(18) 2_556 .
O1 Gd1 N5 148.57(18) . .
O5 Gd1 N5 127.8(3) . .
N1 Gd1 N5 111.1(2) . .
N3 Gd1 N5 71.2(2) . .
O1 Gd1 N7 85.68(18) 2_556 .
O1 Gd1 N7 88.08(18) . .
O5 Gd1 N7 160.9(3) . .
N1 Gd1 N7 71.6(2) . .
N3 Gd1 N7 110.76(19) . .
N5 Gd1 N7 70.98(19) . .
O1 Gd1 N10 74.8(2) 2_556 2_556
O1 Gd1 N10 105.4(3) . 2_556
O5 Gd1 N10 44.8(4) . 2_556
N1 Gd1 N10 135.5(2) . 2_556
N3 Gd1 N10 75.9(3) . 2_556
N5 Gd1 N10 84.9(3) . 2_556
N7 Gd1 N10 150.2(2) . 2_556
O1 Gd1 N9 108.8(3) 2_556 2_556
O1 Gd1 N9 71.5(3) . 2_556
O5 Gd1 N9 19.5(3) . 2_556
N1 Gd1 N9 81.2(3) . 2_556
N3 Gd1 N9 74.7(3) . 2_556
N5 Gd1 N9 136.8(2) . 2_556
N7 Gd1 N9 147.9(3) . 2_556
N10 Gd1 N9 61.5(3) 2_556 2_556
O1 Gd1 Gd1 35.16(12) 2_556 2_556
O1 Gd1 Gd1 34.73(11) . 2_556
O5 Gd1 Gd1 81.2(3) . 2_556
N1 Gd1 Gd1 114.63(14) . 2_556
N3 Gd1 Gd1 162.96(14) . 2_556
N5 Gd1 Gd1 118.05(14) . 2_556
N7 Gd1 Gd1 86.20(14) . 2_556
N10 Gd1 Gd1 90.2(3) 2_556 2_556
N9 Gd1 Gd1 90.1(3) 2_556 2_556
O1 Gd1 H5B 75.5 2_556 .
O1 Gd1 H5B 80.8 . .
O5 Gd1 H5B 21.6 . .
N1 Gd1 H5B 122.2 . .
N3 Gd1 H5B 87.9 . .
N5 Gd1 H5B 111.6 . .
N7 Gd1 H5B 160.5 . .
N10 Gd1 H5B 26.9 2_556 .
N9 Gd1 H5B 41.0 2_556 .
Gd1 Gd1 H5B 75.5 2_556 .
C55 Cl3 Cl3 140.5(8) . 2_667
C56 Cl6 Cl6 122.5(14) . 2_455
C8 N1 C1 107.2(6) . .
C8 N1 Gd1 124.4(4) . .
C1 N1 Gd1 124.2(5) . .
C8 N2 C9 122.7(6) . .
C16 N3 C9 108.3(6) . .
C16 N3 Gd1 121.0(4) . .
C9 N3 Gd1 124.1(5) . .
C17 N4 C16 123.2(6) . .
C24 N5 C17 108.1(5) . .
C24 N5 Gd1 123.6(5) . .
C17 N5 Gd1 122.3(4) . .
C24 N6 C25 122.7(6) . .
C32 N7 C25 108.4(5) . .
C32 N7 Gd1 123.5(4) . .
C25 N7 Gd1 124.6(4) . .
C32 N8 C1 124.1(6) . .
C47 N9 C33 118.4(10) . .
C47 N9 Gd1 124.6(7) . 2_556
C33 N9 Gd1 117.0(7) . 2_556
C39 N10 C34 112.9(10) . .
C39 N10 O3 28.5(6) . 2_556
C34 N10 O3 141.3(9) . 2_556
C39 N10 Gd1 125.7(8) . 2_556
C34 N10 Gd1 121.1(6) . 2_556
O3 N10 Gd1 97.3(6) 2_556 2_556
C49 O1 C41 21.1(15) 2_556 .
C49 O1 Gd1 129(2) 2_556 2_556
C41 O1 Gd1 114.9(5) . 2_556
C49 O1 Gd1 120.2(19) 2_556 .
C41 O1 Gd1 133.5(5) . .
Gd1 O1 Gd1 110.11(17) 2_556 .
C48 O2 C47 159(2) 2_556 2_556
C48 O2 C42 11.5(13) 2_556 .
C47 O2 C42 169.6(17) 2_556 .
C48 O2 C46 122.6(18) 2_556 .
C47 O2 C46 73.1(15) 2_556 .
C42 O2 C46 116.3(13) . .
C48 O2 C53 49.2(11) 2_556 2_556
C47 O2 C53 142(2) 2_556 2_556
C42 O2 C53 44.8(13) . 2_556
C46 O2 C53 73.5(18) . 2_556
C48 O2 C49 33.8(12) 2_556 2_556
C47 O2 C49 133.2(15) 2_556 2_556
C42 O2 C49 37.8(6) . 2_556
C46 O2 C49 153.5(14) . 2_556
C53 O2 C49 82.2(16) 2_556 2_556
C40 O3 C50 19.3(7) 2_556 .
C40 O3 C54 95.0(12) 2_556 .
C50 O3 C54 114.2(12) . .
C40 O3 N10 174.0(12) 2_556 2_556
C50 O3 N10 154.7(10) . 2_556
C54 O3 N10 91.0(11) . 2_556
C40 O3 C41 46.2(7) 2_556 2_556
C50 O3 C41 27.0(5) . 2_556
C54 O3 C41 140.1(13) . 2_556
N10 O3 C41 127.9(8) 2_556 2_556
Gd1 O5 H5A 128.8 . .
Gd1 O5 H5B 64.8 . .
H5A O5 H5B 105.1 . .
N8 C1 N1 127.0(6) . .
N8 C1 C2 122.6(6) . .
N1 C1 C2 110.3(6) . .
C7 C2 C3 120.9(6) . .
C7 C2 C1 107.5(6) . .
C3 C2 C1 131.4(7) . .
C4 C3 C2 118.0(7) . .
C4 C3 H3 121.0 . .
C2 C3 H3 121.0 . .
C5 C4 C3 120.4(7) . .
C5 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C6 C5 C4 122.4(7) . .
C6 C5 H5 118.8 . .
C4 C5 H5 118.8 . .
C5 C6 C7 116.2(7) . .
C5 C6 H6 121.9 . .
C7 C6 H6 121.9 . .
C2 C7 C6 122.1(7) . .
C2 C7 C8 105.8(6) . .
C6 C7 C8 132.1(7) . .
N2 C8 N1 128.5(6) . .
N2 C8 C7 122.2(6) . .
N1 C8 C7 109.2(6) . .
N2 C9 N3 127.2(6) . .
N2 C9 C10 122.9(6) . .
N3 C9 C10 109.9(6) . .
C11 C10 C15 121.9(7) . .
C11 C10 C9 132.3(7) . .
C15 C10 C9 105.8(6) . .
C12 C11 C10 116.9(7) . .
C12 C11 H11 121.6 . .
C10 C11 H11 121.6 . .
C11 C12 C13 121.6(7) . .
C11 C12 H12 119.2 . .
C13 C12 H12 119.2 . .
C14 C13 C12 121.7(7) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 117.7(7) . .
C13 C14 H14 121.1 . .
C15 C14 H14 121.1 . .
C10 C15 C14 120.2(7) . .
C10 C15 C16 106.3(6) . .
C14 C15 C16 133.5(7) . .
N4 C16 N3 128.8(6) . .
N4 C16 C15 121.6(6) . .
N3 C16 C15 109.5(6) . .
N4 C17 N5 127.2(6) . .
N4 C17 C18 123.3(6) . .
N5 C17 C18 109.5(6) . .
C23 C18 C19 120.7(7) . .
C23 C18 C17 106.5(6) . .
C19 C18 C17 132.8(7) . .
C20 C19 C18 118.0(7) . .
C20 C19 H19 121.0 . .
C18 C19 H19 121.0 . .
C19 C20 C21 122.3(7) . .
C19 C20 H20 118.8 . .
C21 C20 H20 118.8 . .
C20 C21 C22 119.8(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 117.5(7) . .
C23 C22 H22 121.3 . .
C21 C22 H22 121.3 . .
C22 C23 C18 121.7(7) . .
C22 C23 C24 131.6(7) . .
C18 C23 C24 106.7(6) . .
N6 C24 N5 128.4(6) . .
N6 C24 C23 122.5(6) . .
N5 C24 C23 109.0(6) . .
N6 C25 N7 128.7(6) . .
N6 C25 C26 122.4(6) . .
N7 C25 C26 108.8(6) . .
C27 C26 C31 121.1(7) . .
C27 C26 C25 131.9(7) . .
C31 C26 C25 106.9(6) . .
C26 C27 C28 116.0(8) . .
C26 C27 H27 122.0 . .
C28 C27 H27 122.0 . .
C29 C28 C27 123.0(8) . .
C29 C28 H28 118.5 . .
C27 C28 H28 118.5 . .
C28 C29 C30 122.2(7) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
C31 C30 C29 115.1(7) . .
C31 C30 H30 122.4 . .
C29 C30 H30 122.4 . .
C30 C31 C26 122.3(7) . .
C30 C31 C32 131.6(7) . .
C26 C31 C32 106.1(6) . .
N8 C32 N7 128.1(6) . .
N8 C32 C31 122.2(6) . .
N7 C32 C31 109.6(6) . .
C34 C33 C38 120.0 . .
C34 C33 N9 117.8(7) . .
C38 C33 N9 121.5(8) . .
C33 C34 C35 120.0 . .
C33 C34 N10 111.6(7) . .
C35 C34 N10 127.9(7) . .
C36 C35 C34 120.0 . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C33 120.0 . .
C37 C38 H38 120.0 . .
C33 C38 H38 120.0 . .
N10 C39 C40 119.3(12) . .
N10 C39 H39 120.3 . .
C40 C39 H39 120.3 . .
C41 C40 C45 120.0 . .
C41 C40 C39 128.5(8) . .
C45 C40 C39 111.5(8) . .
C41 C40 C54 155.2(8) . 2_556
C45 C40 C54 84.3(8) . 2_556
C39 C40 C54 27.3(7) . 2_556
C41 C40 C49 3.1(15) . 2_556
C45 C40 C49 118.8(4) . 2_556
C39 C40 C49 129.5(9) . 2_556
C54 C40 C49 155.6(10) 2_556 2_556
C49 C41 C50 156(5) 2_556 2_556
C49 C41 C40 169(5) 2_556 .
C50 C41 C40 16.8(18) 2_556 .
C49 C41 C42 56.2(15) 2_556 .
C50 C41 C42 103.2(18) 2_556 .
C40 C41 C42 120.0 . .
C49 C41 O1 59.9(12) 2_556 .
C50 C41 O1 141.1(19) 2_556 .
C40 C41 O1 124.4(6) . .
C42 C41 O1 115.5(6) . .
C49 C41 C48 34.5(12) 2_556 2_556
C50 C41 C48 124(2) 2_556 2_556
C40 C41 C48 140.9(4) . 2_556
C42 C41 C48 21.8(4) . 2_556
O1 C41 C48 94.1(5) . 2_556
C49 C41 O3 154.6(19) 2_556 2_556
C50 C41 O3 46.2(18) 2_556 2_556
C40 C41 O3 29.5(5) . 2_556
C42 C41 O3 149.0(5) . 2_556
O1 C41 O3 95.4(6) . 2_556
C48 C41 O3 170.4(6) 2_556 2_556
C43 C42 C41 120.0 . .
C43 C42 O2 122.3(7) . .
C41 C42 O2 117.7(7) . .
C43 C42 C50 91.6(3) . 2_556
C41 C42 C50 28.4(3) . 2_556
O2 C42 C50 146.0(8) . 2_556
C43 C42 C52 9.3(15) . 2_556
C41 C42 C52 110.7(14) . 2_556
O2 C42 C52 131.5(15) . 2_556
C50 C42 C52 82.3(15) 2_556 2_556
C44 C43 C42 120.0 . .
C44 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44 120.0 . .
C43 C44 H44 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45 120.0 . .
C40 C45 H45 120.0 . .
O2 C46 H46A 109.5 . .
O2 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
O2 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N9 C47 C48 120.9(11) . .
N9 C47 H47 119.6 . .
C48 C47 H47 119.6 . .
O2 C48 C42 157(5) 2_556 2_556
O2 C48 C49 129.9(13) 2_556 .
C42 C48 C49 58.1(16) 2_556 .
O2 C48 C53 108.5(13) 2_556 .
C42 C48 C53 62.7(16) 2_556 .
C49 C48 C53 120.0 . .
O2 C48 C47 11.3(13) 2_556 .
C42 C48 C47 168(5) 2_556 .
C49 C48 C47 124.3(8) . .
C53 C48 C47 115.6(8) . .
O2 C48 C41 141.1(16) 2_556 2_556
C42 C48 C41 45.5(17) 2_556 2_556
C49 C48 C41 12.6(4) . 2_556
C53 C48 C41 107.6(4) . 2_556
C47 C48 C41 136.5(9) . 2_556
O2 C48 C46 39.3(13) 2_556 2_556
C42 C48 C46 126(3) 2_556 2_556
C49 C48 C46 163.7(11) . 2_556
C53 C48 C46 69.3(9) . 2_556
C47 C48 C46 47.6(9) . 2_556
C41 C48 C46 164(2) 2_556 2_556
O2 C48 C43 133.5(19) 2_556 2_556
C42 C48 C43 36.4(7) 2_556 2_556
C49 C48 C43 93.6(13) . 2_556
C53 C48 C43 26.5(13) . 2_556
C47 C48 C43 141.7(14) . 2_556
C41 C48 C43 81.1(15) 2_556 2_556
C46 C48 C43 94.4(15) 2_556 2_556
C41 C49 C42 101.7(15) 2_556 2_556
C41 C49 O1 99.0(19) 2_556 2_556
C42 C49 O1 157(2) 2_556 2_556
C41 C49 C48 132.9(19) 2_556 .
C42 C49 C48 31.3(18) 2_556 .
O1 C49 C48 127.5(7) 2_556 .
C41 C49 C50 15(3) 2_556 .
C42 C49 C50 89.1(17) 2_556 .
O1 C49 C50 112.5(7) 2_556 .
C48 C49 C50 120.0 . .
C41 C49 O2 147(3) 2_556 2_556
C42 C49 O2 46.3(17) 2_556 2_556
O1 C49 O2 111.7(6) 2_556 2_556
C48 C49 O2 16.2(4) . 2_556
C50 C49 O2 135.5(4) . 2_556
C41 C49 C40 8(5) 2_556 2_556
C42 C49 C40 99.3(19) 2_556 2_556
O1 C49 C40 102.4(6) 2_556 2_556
C48 C49 C40 130.1(4) . 2_556
C50 C49 C40 10.2(4) . 2_556
O2 C49 C40 145.6(5) 2_556 2_556
C51 C50 C49 120.0 . .
C51 C50 O3 124.9(8) . .
C49 C50 O3 115.0(8) . .
C51 C50 C45 31.5(17) . 2_556
C49 C50 C45 151.3(18) . 2_556
O3 C50 C45 93.7(17) . 2_556
C51 C50 C42 79.5(4) . 2_556
C49 C50 C42 40.7(4) . 2_556
O3 C50 C42 154.7(10) . 2_556
C45 C50 C42 111.0(15) 2_556 2_556
C51 C50 C39 112.8(7) . 2_556
C49 C50 C39 127.0(7) . 2_556
O3 C50 C39 14.4(5) . 2_556
C45 C50 C39 81.3(17) 2_556 2_556
C42 C50 C39 167.7(8) 2_556 2_556
C50 C51 C52 120.0 . .
C50 C51 H51 120.0 . .
C52 C51 H51 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52 120.0 . .
C51 C52 H52 120.0 . .
C52 C53 C48 120.0 . .
C52 C53 H53 120.0 . .
C48 C53 H53 120.0 . .
O3 C54 H54A 109.5 . .
O3 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O3 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
Cl1 C55 Cl3 110.2(8) . .
Cl1 C55 Cl2 107.8(7) . .
Cl3 C55 Cl2 107.0(7) . .
Cl1 C55 H55 109.7 . .
Cl3 C55 H55 111.1 . .
Cl2 C55 H55 110.9 . .
Cl6 C56 Cl4 105.8(9) . .
Cl6 C56 Cl5 112.5(10) . .
Cl4 C56 Cl5 111.5(9) . .
Cl6 C56 H56 114.7 . .
Cl4 C56 H56 107.6 . .
Cl5 C56 H56 104.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.365(5) 2_556
Gd1 O1 2.390(5) .
Gd1 O5 2.396(12) .
Gd1 N1 2.396(6) .
Gd1 N3 2.413(6) .
Gd1 N5 2.418(6) .
Gd1 N7 2.418(6) .
Gd1 N10 2.518(10) 2_556
Gd1 N9 2.560(11) 2_556
Gd1 Gd1 3.8978(7) 2_556
Gd1 H5B 2.1719 .
Cl1 C55 1.732(9) .
Cl2 C55 1.758(9) .
Cl3 C55 1.736(8) .
Cl3 Cl3 2.016(16) 2_667
Cl4 C56 1.720(9) .
Cl5 C56 1.733(9) .
Cl6 C56 1.718(9) .
Cl6 Cl6 2.02(3) 2_455
N1 C8 1.369(9) .
N1 C1 1.378(9) .
N2 C8 1.334(9) .
N2 C9 1.350(9) .
N3 C16 1.366(9) .
N3 C9 1.367(9) .
N4 C17 1.328(9) .
N4 C16 1.336(9) .
N5 C24 1.378(9) .
N5 C17 1.379(9) .
N6 C24 1.326(9) .
N6 C25 1.327(9) .
N7 C32 1.376(9) .
N7 C25 1.377(9) .
N8 C32 1.323(9) .
N8 C1 1.333(9) .
N9 C47 1.410(9) .
N9 C33 1.444(8) .
N9 Gd1 2.560(11) 2_556
N10 C39 1.414(9) .
N10 C34 1.438(8) .
N10 O3 1.526(15) 2_556
N10 Gd1 2.518(10) 2_556
O1 C49 1.282(8) 2_556
O1 C41 1.464(6) .
O1 Gd1 2.365(5) 2_556
O2 C48 0.698(9) 2_556
O2 C47 0.780(12) 2_556
O2 C42 1.392(8) .
O2 C46 1.415(9) .
O2 C53 1.74(3) 2_556
O2 C49 1.91(3) 2_556
O3 C40 0.949(13) 2_556
O3 C50 1.408(14) .
O3 C54 1.424(7) .
O3 N10 1.526(15) 2_556
O3 C41 1.87(4) 2_556
O5 H5A 0.8754 .
O5 H5B 0.8833 .
C1 C2 1.430(10) .
C2 C7 1.377(10) .
C2 C3 1.396(10) .
C3 C4 1.393(10) .
C3 H3 0.9300 .
C4 C5 1.392(11) .
C4 H4 0.9300 .
C5 C6 1.387(11) .
C5 H5 0.9300 .
C6 C7 1.409(10) .
C6 H6 0.9300 .
C7 C8 1.480(10) .
C9 C10 1.460(10) .
C10 C11 1.401(10) .
C10 C15 1.407(10) .
C11 C12 1.391(11) .
C11 H11 0.9300 .
C12 C13 1.402(11) .
C12 H12 0.9300 .
C13 C14 1.381(10) .
C13 H13 0.9300 .
C14 C15 1.410(10) .
C14 H14 0.9300 .
C15 C16 1.461(10) .
C17 C18 1.467(10) .
C18 C23 1.392(10) .
C18 C19 1.395(10) .
C19 C20 1.369(10) .
C19 H19 0.9300 .
C20 C21 1.391(11) .
C20 H20 0.9300 .
C21 C22 1.422(11) .
C21 H21 0.9300 .
C22 C23 1.381(10) .
C22 H22 0.9300 .
C23 C24 1.476(9) .
C25 C26 1.475(9) .
C26 C27 1.385(10) .
C26 C31 1.397(10) .
C27 C28 1.425(11) .
C27 H27 0.9300 .
C28 C29 1.311(13) .
C28 H28 0.9300 .
C29 C30 1.442(11) .
C29 H29 0.9300 .
C30 C31 1.390(10) .
C30 H30 0.9300 .
C31 C32 1.472(10) .
C33 C34 1.3900 .
C33 C38 1.3900 .
C34 C35 1.3900 .
C35 C36 1.3900 .
C35 H35 0.9300 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.450(14) .
C39 H39 0.9300 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C40 C54 1.779(16) 2_556
C40 C49 1.92(3) 2_556
C41 C49 0.53(3) 2_556
C41 C50 0.88(3) 2_556
C41 C42 1.3900 .
C41 C48 1.797(11) 2_556
C41 O3 1.867(14) 2_556
C42 C43 1.3900 .
C42 C50 1.81(4) 2_556
C42 C52 1.85(2) 2_556
C43 C44 1.3900 .
C43 H43 0.9300 .
C44 C45 1.3900 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C47 C48 1.452(12) .
C47 H47 0.9300 .
C48 O2 0.698(9) 2_556
C48 C42 0.72(4) 2_556
C48 C49 1.3900 .
C48 C53 1.3900 .
C48 C41 1.80(4) 2_556
C48 C46 1.885(16) 2_556
C48 C43 1.90(2) 2_556
C49 C41 0.53(3) 2_556
C49 C42 1.18(2) 2_556
C49 O1 1.282(8) 2_556
C49 C50 1.3900 .
C49 O2 1.914(12) 2_556
C49 C40 1.916(11) 2_556
C50 C51 1.3900 .
C50 C45 1.560(16) 2_556
C50 C42 1.81(4) 2_556
C50 C39 2.006(16) 2_556
C51 C52 1.3900 .
C51 H51 0.9300 .
C52 C53 1.3900 .
C52 H52 0.9300 .
C53 H53 0.9300 .
C54 H54A 0.9600 .
C54 H54B 0.9600 .
C54 H54C 0.9600 .
C55 H55 0.9852 .
C56 H56 0.9842 .
