#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:12:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178553 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/61/4066117.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_4066117
loop_
_publ_author_name
'Luo, Yunjie'
'Li, Wenyi'
'Lin, Dan'
'Yao, Yingming'
'Zhang, Yong'
'Shen, Qi'
_publ_section_title
;
 Lanthanide Alkyl Complexes Supported by a Piperazidine-Bridged
 Bis(phenolato) Ligand: Synthesis, Structural Characterization, and
 Catalysis for the Polymerization ofl-Lactide andrac-Lactide
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              3507
_journal_paper_doi               10.1021/om100298z
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C76 H126 Cl2 Gd2 Li2 N4 O4 Si2, 5(C7 H8)'
_chemical_formula_sum            'C111 H166 Cl2 Gd2 Li2 N4 O4 Si2'
_chemical_formula_weight         2075.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                119.65(2)
_cell_angle_beta                 108.29(3)
_cell_angle_gamma                93.98(4)
_cell_formula_units_Z            1
_cell_length_a                   15.144(3)
_cell_length_b                   15.458(3)
_cell_length_c                   15.565(3)
_cell_measurement_reflns_used    8568
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     2893.1(16)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22977
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.250
_exptl_absorpt_correction_T_max  0.606
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.136
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         9976
_refine_ls_number_restraints     124
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0998
_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)+(0.1623P)²+1.1176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2504
_refine_ls_wR_factor_ref         0.2746
_reflns_number_gt                7651
_reflns_number_total             9976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100298z_si_001.cif
_cod_data_source_block           complex5
_cod_original_cell_volume        2893.0(9)
_cod_database_code               4066117
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 0.12106(3) 0.46086(4) 0.10184(4) 0.0529(2) Uani 1 1 d . . .
Cl1 Cl -0.00256(19) 0.3975(2) -0.1124(2) 0.0611(6) Uani 1 1 d . . .
Si1 Si 0.2812(6) 0.5408(6) 0.4031(7) 0.162(2) Uiso 1 1 d D . .
O1 O -0.0220(4) 0.3814(5) 0.0916(5) 0.0539(15) Uani 1 1 d D . .
O2 O 0.2100(4) 0.5940(5) 0.1048(5) 0.0552(15) Uani 1 1 d . . .
N1 N 0.1157(6) 0.2670(7) 0.0153(7) 0.061(2) Uani 1 1 d . . .
N2 N 0.2418(5) 0.3843(6) 0.0214(6) 0.0546(18) Uani 1 1 d . . .
C1 C -0.0217(6) 0.3306(7) 0.1410(8) 0.052(2) Uani 1 1 d . . .
C2 C -0.0567(7) 0.3601(8) 0.2225(8) 0.056(2) Uani 1 1 d . . .
C3 C -0.0474(8) 0.3043(9) 0.2707(9) 0.070(3) Uani 1 1 d . . .
H3 H -0.0710 0.3235 0.3242 0.084 Uiso 1 1 calc R . .
C4 C -0.0068(8) 0.2238(8) 0.2466(9) 0.065(3) Uani 1 1 d . . .
C5 C 0.0245(8) 0.1927(8) 0.1627(8) 0.063(3) Uani 1 1 d . . .
H5 H 0.0513 0.1371 0.1420 0.076 Uiso 1 1 calc R . .
C6 C 0.0156(7) 0.2446(7) 0.1108(8) 0.059(2) Uani 1 1 d . . .
C7 C 0.3070(7) 0.6281(8) 0.1582(8) 0.057(2) Uani 1 1 d . . .
C8 C 0.3560(7) 0.7316(8) 0.2484(9) 0.067(3) Uani 1 1 d . . .
C9 C 0.4561(7) 0.7512(9) 0.3011(9) 0.068(3) Uani 1 1 d . . .
H9 H 0.4899 0.8181 0.3599 0.082 Uiso 1 1 calc R . .
C10 C 0.5088(8) 0.6793(10) 0.2732(11) 0.077(3) Uani 1 1 d . . .
C11 C 0.4579(6) 0.5832(9) 0.1814(9) 0.063(3) Uani 1 1 d . . .
H11 H 0.4908 0.5335 0.1575 0.076 Uiso 1 1 calc R . .
C12 C 0.3623(7) 0.5585(9) 0.1250(9) 0.067(3) Uani 1 1 d . . .
C13 C 0.0349(8) 0.1991(8) 0.0086(9) 0.065(3) Uani 1 1 d . . .
H13A H 0.0496 0.1339 -0.0082 0.078 Uiso 1 1 calc R . .
H13B H -0.0237 0.1844 -0.0507 0.078 Uiso 1 1 calc R . .
C14 C 0.2112(8) 0.2768(10) 0.0871(11) 0.077(3) Uani 1 1 d . . .
H14A H 0.2226 0.2091 0.0615 0.093 Uiso 1 1 calc R . .
H14B H 0.2135 0.3053 0.1593 0.093 Uiso 1 1 calc R . .
C15 C 0.2885(8) 0.3466(9) 0.0901(10) 0.073(3) Uani 1 1 d . . .
H15A H 0.3253 0.4047 0.1637 0.087 Uiso 1 1 calc R . .
H15B H 0.3325 0.3088 0.0638 0.087 Uiso 1 1 calc R . .
C16 C 0.1164(8) 0.2207(8) -0.0919(9) 0.068(3) Uani 1 1 d . . .
H16A H 0.0528 0.2074 -0.1437 0.081 Uiso 1 1 calc R . .
H16B H 0.1323 0.1553 -0.1137 0.081 Uiso 1 1 calc R . .
C17 C 0.1915(8) 0.2946(8) -0.0902(8) 0.066(3) Uani 1 1 d . . .
H17A H 0.2374 0.2597 -0.1154 0.079 Uiso 1 1 calc R . .
H17B H 0.1596 0.3169 -0.1374 0.079 Uiso 1 1 calc R . .
C18 C 0.3119(8) 0.4544(8) 0.0204(9) 0.065(3) Uani 1 1 d . . .
H18A H 0.2785 0.4656 -0.0361 0.078 Uiso 1 1 calc R . .
H18B H 0.3606 0.4204 0.0018 0.078 Uiso 1 1 calc R . .
C19 C -0.1034(10) 0.4492(10) 0.2585(10) 0.078(3) Uani 1 1 d . . .
C20 C -0.1522(13) 0.4526(13) 0.3293(14) 0.109(5) Uani 1 1 d . . .
H20A H -0.2015 0.3890 0.2915 0.163 Uiso 1 1 calc R . .
H20B H -0.1808 0.5094 0.3486 0.163 Uiso 1 1 calc R . .
H20C H -0.1056 0.4617 0.3935 0.163 Uiso 1 1 calc R . .
C21 C -0.1833(12) 0.4392(17) 0.1585(15) 0.129(6) Uani 1 1 d . . .
H21A H -0.1541 0.4707 0.1306 0.194 Uiso 1 1 calc R . .
H21B H -0.2301 0.4733 0.1802 0.194 Uiso 1 1 calc R . .
H21C H -0.2146 0.3674 0.1035 0.194 Uiso 1 1 calc R . .
C22 C -0.0249(12) 0.5520(10) 0.3193(12) 0.102(4) Uani 1 1 d . . .
H22A H 0.0122 0.5703 0.3913 0.152 Uiso 1 1 calc R . .
H22B H -0.0550 0.6055 0.3223 0.152 Uiso 1 1 calc R . .
H22C H 0.0169 0.5443 0.2822 0.152 Uiso 1 1 calc R . .
C23 C 0.0016(8) 0.1687(9) 0.3065(9) 0.076(3) Uani 1 1 d D . .
C24 C 0.041(2) 0.243(2) 0.4257(16) 0.108(4) Uiso 0.50 1 d PD . .
C24' C 0.0882(16) 0.241(2) 0.4173(18) 0.108(4) Uiso 0.50 1 d PD . .
C25 C 0.069(2) 0.096(2) 0.284(3) 0.108(4) Uiso 0.50 1 d PD . .
C25' C 0.019(2) 0.0640(15) 0.251(2) 0.108(4) Uiso 0.50 1 d PD . .
C26 C -0.0914(17) 0.090(2) 0.262(3) 0.108(4) Uiso 0.50 1 d PD . .
C26' C -0.0887(15) 0.160(2) 0.331(2) 0.108(4) Uiso 0.50 1 d PD . .
C27 C 0.3064(7) 0.8170(9) 0.2840(10) 0.087(4) Uani 1 1 d D . .
C28 C 0.375(2) 0.9166(18) 0.385(2) 0.102(4) Uiso 0.50 1 d PD . .
C28' C 0.378(2) 0.9230(17) 0.342(3) 0.102(4) Uiso 0.50 1 d PD . .
C29' C 0.266(2) 0.811(3) 0.360(2) 0.102(4) Uiso 0.50 1 d PD . .
C29 C 0.2289(19) 0.790(3) 0.317(3) 0.102(4) Uiso 0.50 1 d PD . .
C30' C 0.2186(18) 0.812(3) 0.198(2) 0.102(4) Uiso 0.50 1 d PD . .
C30 C 0.248(2) 0.814(3) 0.181(2) 0.102(4) Uiso 0.50 1 d PD . .
C31 C 0.6178(9) 0.7054(13) 0.3414(12) 0.098(4) Uani 1 1 d . . .
C32 C 0.655(2) 0.809(3) 0.444(3) 0.102(4) Uiso 0.50 1 d P . .
C32' C 0.664(2) 0.830(3) 0.416(3) 0.102(4) Uiso 0.50 1 d P . .
C33 C 0.677(3) 0.695(3) 0.263(3) 0.102(4) Uiso 0.50 1 d P . .
C33' C 0.674(3) 0.660(3) 0.273(3) 0.102(4) Uiso 0.50 1 d P . .
C34 C 0.638(2) 0.616(3) 0.357(3) 0.102(4) Uiso 0.50 1 d P . .
C34' C 0.629(3) 0.648(3) 0.405(3) 0.102(4) Uiso 0.50 1 d P . .
C35 C 0.2045(9) 0.5109(11) 0.2648(10) 0.079(3) Uani 1 1 d . . .
C36 C 0.265(4) 0.647(3) 0.528(3) 0.177(8) Uiso 0.50 1 d PD . .
C36' C 0.252(3) 0.669(2) 0.481(4) 0.177(8) Uiso 0.50 1 d PD . .
C37 C 0.402(2) 0.588(4) 0.406(5) 0.177(8) Uiso 0.50 1 d PD . .
C37' C 0.409(2) 0.548(4) 0.417(5) 0.177(8) Uiso 0.50 1 d PD . .
C38 C 0.250(4) 0.408(2) 0.381(5) 0.177(8) Uiso 0.50 1 d PD . .
C38' C 0.218(4) 0.435(3) 0.411(5) 0.177(8) Uiso 0.50 1 d PD . .
C39 C -0.005(4) 0.064(3) 0.542(3) 0.165(7) Uiso 0.50 1 d PD . .
C40 C 0.087(4) 0.053(4) 0.566(4) 0.165(7) Uiso 0.50 1 d PD . .
C41 C 0.109(3) -0.036(3) 0.505(4) 0.165(7) Uiso 0.50 1 d PD . .
C42 C 0.032(3) -0.113(4) 0.413(4) 0.165(7) Uiso 0.50 1 d PD . .
C43 C -0.062(4) -0.108(4) 0.389(4) 0.165(7) Uiso 0.50 1 d PD . .
C44 C -0.083(4) -0.019(3) 0.457(4) 0.165(7) Uiso 0.50 1 d PD . .
C45 C -0.016(3) 0.167(3) 0.616(4) 0.165(7) Uiso 0.50 1 d PD . .
C46 C 0.591(3) 0.868(3) 0.067(4) 0.180(5) Uiso 0.50 1 d PD A 1
C46' C 0.584(3) 0.855(3) 0.101(4) 0.180(5) Uiso 0.50 1 d PD B 2
C47 C 0.569(3) 0.832(4) 0.127(3) 0.180(5) Uiso 0.50 1 d PD A 1
C47' C 0.579(3) 0.858(3) 0.012(4) 0.180(5) Uiso 0.50 1 d PD B 2
C48 C 0.494(5) 0.742(5) 0.051(4) 0.180(5) Uiso 0.50 1 d PD A 1
C48' C 0.510(5) 0.778(5) -0.087(4) 0.180(5) Uiso 0.50 1 d PD B 2
C49 C 0.452(5) 0.685(4) -0.061(4) 0.180(5) Uiso 0.50 1 d PD A 1
C49' C 0.448(4) 0.688(4) -0.117(4) 0.180(5) Uiso 0.50 1 d PD B 2
C50 C 0.480(5) 0.735(5) -0.107(4) 0.180(5) Uiso 0.50 1 d PD A 1
C50' C 0.461(5) 0.693(4) -0.021(5) 0.180(5) Uiso 0.50 1 d PD B 2
C51 C 0.552(4) 0.829(4) -0.042(4) 0.180(5) Uiso 0.50 1 d PD A 1
C51' C 0.522(5) 0.772(5) 0.084(4) 0.180(5) Uiso 0.50 1 d PD B 2
C52 C 0.669(4) 0.966(4) 0.135(4) 0.180(5) Uiso 0.50 1 d PD A 1
C52' C 0.662(4) 0.933(4) 0.208(4) 0.180(5) Uiso 0.50 1 d PD B 2
C53 C 0.641(3) 0.913(3) 0.792(3) 0.183(5) Uiso 0.50 1 d PD C 1
C53' C 0.700(3) 1.036(3) 0.934(3) 0.183(5) Uiso 0.50 1 d PD D 2
C54 C 0.611(3) 0.992(3) 0.860(4) 0.183(5) Uiso 0.50 1 d PD C 1
C54' C 0.759(3) 0.975(3) 0.894(4) 0.183(5) Uiso 0.50 1 d PD D 2
C55 C 0.666(4) 1.080(3) 0.963(4) 0.183(5) Uiso 0.50 1 d PD C 1
C55' C 0.726(3) 0.882(3) 0.792(4) 0.183(5) Uiso 0.50 1 d PD D 2
C56 C 0.764(3) 1.083(3) 1.002(3) 0.183(5) Uiso 0.50 1 d PD C 1
C56' C 0.629(4) 0.856(3) 0.729(3) 0.183(5) Uiso 0.50 1 d PD D 2
C57 C 0.800(3) 1.007(4) 0.936(4) 0.183(5) Uiso 0.50 1 d PD C 1
C57' C 0.565(3) 0.914(3) 0.767(3) 0.183(5) Uiso 0.50 1 d PD D 2
C58 C 0.738(3) 0.919(3) 0.833(3) 0.183(5) Uiso 0.50 1 d PD C 1
C58' C 0.600(3) 1.005(3) 0.873(4) 0.183(5) Uiso 0.50 1 d PD D 2
C59 C 0.556(3) 0.840(4) 0.687(3) 0.183(5) Uiso 0.50 1 d PD C 1
C59' C 0.734(4) 1.131(3) 1.044(3) 0.183(5) Uiso 0.50 1 d PD D 2
Li1 Li -0.1462(14) 0.356(2) 0.012(2) 0.053(5) Uiso 0.50 1 d PD . .
Li1' Li -0.1187(19) 0.369(2) -0.027(2) 0.053(5) Uiso 0.50 1 d PD . .
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Li Li -0.0003 0.0001 '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
C35 Gd1 O1 95.5(4) . .
C35 Gd1 O2 96.1(4) . .
O1 Gd1 O2 149.7(2) . .
C35 Gd1 N2 98.1(4) . .
O1 Gd1 N2 131.2(2) . .
O2 Gd1 N2 74.4(2) . .
C35 Gd1 N1 97.2(4) . .
O1 Gd1 N1 74.3(2) . .
O2 Gd1 N1 131.5(2) . .
N2 Gd1 N1 57.7(3) . .
C35 Gd1 Cl1 175.8(3) . .
O1 Gd1 Cl1 81.23(16) . .
O2 Gd1 Cl1 85.56(17) . .
N2 Gd1 Cl1 86.08(18) . .
N1 Gd1 Cl1 84.49(19) . .
C35 Gd1 Cl1 106.0(4) . 2_565
O1 Gd1 Cl1 75.97(16) . 2_565
O2 Gd1 Cl1 73.93(16) . 2_565
N2 Gd1 Cl1 141.81(18) . 2_565
N1 Gd1 Cl1 143.66(19) . 2_565
Cl1 Gd1 Cl1 70.73(8) . 2_565
C35 Gd1 Li1' 126.5(6) . .
O1 Gd1 Li1' 33.0(5) . .
O2 Gd1 Li1' 123.0(5) . .
N2 Gd1 Li1' 124.9(6) . .
N1 Gd1 Li1' 83.5(6) . .
Cl1 Gd1 Li1' 49.7(5) . .
Cl1 Gd1 Li1' 60.3(5) 2_565 .
C35 Gd1 Li1' 119.8(6) . 2_565
O1 Gd1 Li1' 119.5(5) . 2_565
O2 Gd1 Li1' 32.2(5) . 2_565
N2 Gd1 Li1' 93.1(6) . 2_565
N1 Gd1 Li1' 136.7(5) . 2_565
Cl1 Gd1 Li1' 60.3(4) . 2_565
Cl1 Gd1 Li1' 49.2(5) 2_565 2_565
Li1' Gd1 Li1' 90.8(8) . 2_565
C35 Gd1 Li1 113.6(6) . .
O1 Gd1 Li1 20.5(5) . .
O2 Gd1 Li1 132.5(5) . .
N2 Gd1 Li1 131.9(5) . .
N1 Gd1 Li1 82.3(5) . .
Cl1 Gd1 Li1 62.8(5) . .
Cl1 Gd1 Li1 63.0(5) 2_565 .
Li1' Gd1 Li1 13.1(5) . .
Li1' Gd1 Li1 100.6(7) 2_565 .
Li1' Cl1 Gd1 74.5(4) . .
Li1' Cl1 Gd1 74.4(6) . 2_565
Gd1 Cl1 Gd1 109.27(8) . 2_565
C37' Si1 C35 108.7(19) . .
C37' Si1 C37 22(2) . .
C35 Si1 C37 96.4(19) . .
C37' Si1 C38 97(2) . .
C35 Si1 C38 100.5(19) . .
C37 Si1 C38 118.6(18) . .
C37' Si1 C38' 117.1(17) . .
C35 Si1 C38' 103.9(19) . .
C37 Si1 C38' 139(2) . .
C38 Si1 C38' 23.4(19) . .
C37' Si1 C36' 117.2(18) . .
C35 Si1 C36' 95.2(18) . .
C37 Si1 C36' 101(2) . .
C38 Si1 C36' 135(2) . .
C38' Si1 C36' 111.4(17) . .
C37' Si1 C36 115(3) . .
C35 Si1 C36 119.7(18) . .
C37 Si1 C36 109.0(17) . .
C38 Si1 C36 112.0(17) . .
C38' Si1 C36 91(2) . .
C36' Si1 C36 28.1(19) . .
C1 O1 Li1 105.5(12) . .
C1 O1 Li1' 130.9(11) . .
Li1 O1 Li1' 29.1(11) . .
C1 O1 Gd1 121.6(5) . .
Li1 O1 Gd1 132.3(11) . .
Li1' O1 Gd1 104.2(10) . .
C7 O2 Li1' 134.2(12) . 2_565
C7 O2 Li1 115.4(8) . 2_565
Li1' O2 Li1 22.9(10) 2_565 2_565
C7 O2 Gd1 120.5(6) . .
Li1' O2 Gd1 105.2(10) 2_565 .
Li1 O2 Gd1 122.4(7) 2_565 .
C16 N1 C14 106.6(9) . .
C16 N1 C13 108.4(8) . .
C14 N1 C13 113.1(9) . .
C16 N1 Gd1 111.8(6) . .
C14 N1 Gd1 99.5(6) . .
C13 N1 Gd1 116.8(6) . .
C17 N2 C18 106.9(8) . .
C17 N2 C15 108.2(8) . .
C18 N2 C15 112.6(8) . .
C17 N2 Gd1 111.1(6) . .
C18 N2 Gd1 117.0(6) . .
C15 N2 Gd1 100.7(6) . .
O1 C1 C6 118.8(9) . .
O1 C1 C2 123.1(9) . .
C6 C1 C2 118.1(9) . .
O1 C1 Li1 43.4(8) . .
C6 C1 Li1 124.6(10) . .
C2 C1 Li1 101.0(10) . .
C3 C2 C1 117.2(10) . .
C3 C2 C19 119.9(9) . .
C1 C2 C19 123.0(9) . .
C4 C3 C2 125.7(10) . .
C4 C3 H3 117.1 . .
C2 C3 H3 117.1 . .
C3 C4 C5 116.6(10) . .
C3 C4 C23 121.5(10) . .
C5 C4 C23 121.9(10) . .
C6 C5 C4 120.0(10) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 122.2(10) . .
C5 C6 C13 118.9(9) . .
C1 C6 C13 118.5(9) . .
O2 C7 C12 118.7(9) . .
O2 C7 C8 122.9(9) . .
C12 C7 C8 118.4(9) . .
C9 C8 C7 115.4(10) . .
C9 C8 C27 121.1(9) . .
C7 C8 C27 123.5(9) . .
C10 C9 C8 125.6(10) . .
C10 C9 H9 117.2 . .
C8 C9 H9 117.2 . .
C11 C10 C9 115.6(10) . .
C11 C10 C31 122.2(11) . .
C9 C10 C31 122.2(11) . .
C12 C11 C10 122.5(10) . .
C12 C11 H11 118.7 . .
C10 C11 H11 118.7 . .
C11 C12 C7 122.1(11) . .
C11 C12 C18 119.9(10) . .
C7 C12 C18 118.0(9) . .
N1 C13 C6 114.7(8) . .
N1 C13 H13A 108.6 . .
C6 C13 H13A 108.6 . .
N1 C13 H13B 108.6 . .
C6 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
N1 C14 C15 109.9(9) . .
N1 C14 H14A 109.7 . .
C15 C14 H14A 109.7 . .
N1 C14 H14B 109.7 . .
C15 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
N2 C15 C14 108.8(8) . .
N2 C15 H15A 109.9 . .
C14 C15 H15A 109.9 . .
N2 C15 H15B 109.9 . .
C14 C15 H15B 109.9 . .
H15A C15 H15B 108.3 . .
N1 C16 C17 109.6(8) . .
N1 C16 H16A 109.8 . .
C17 C16 H16A 109.8 . .
N1 C16 H16B 109.8 . .
C17 C16 H16B 109.8 . .
H16A C16 H16B 108.2 . .
N2 C17 C16 108.0(8) . .
N2 C17 H17A 110.1 . .
C16 C17 H17A 110.1 . .
N2 C17 H17B 110.1 . .
C16 C17 H17B 110.1 . .
H17A C17 H17B 108.4 . .
N2 C18 C12 115.4(8) . .
N2 C18 H18A 108.4 . .
C12 C18 H18A 108.4 . .
N2 C18 H18B 108.4 . .
C12 C18 H18B 108.4 . .
H18A C18 H18B 107.5 . .
C20 C19 C2 113.1(10) . .
C20 C19 C22 109.2(12) . .
C2 C19 C22 108.9(10) . .
C20 C19 C21 106.1(12) . .
C2 C19 C21 110.8(10) . .
C22 C19 C21 108.7(12) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C25' 125(2) . .
C24 C23 C26 114(2) . .
C25' C23 C26 72.9(17) . .
C24 C23 C4 112.3(16) . .
C25' C23 C4 115.0(15) . .
C26 C23 C4 111.4(15) . .
C24 C23 C26' 78.0(17) . .
C25' C23 C26' 109.7(13) . .
C26 C23 C26' 41.1(15) . .
C4 C23 C26' 110.1(14) . .
C24 C23 C25 107(2) . .
C25' C23 C25 27.8(15) . .
C26 C23 C25 99.5(19) . .
C4 C23 C25 112.4(15) . .
C26' C23 C25 130.9(18) . .
C24 C23 C24' 29.1(15) . .
C25' C23 C24' 109.1(13) . .
C26 C23 C24' 137.3(19) . .
C4 C23 C24' 106.0(15) . .
C26' C23 C24' 106.6(13) . .
C25 C23 C24' 84.2(17) . .
C28 C27 C8 111.9(15) . .
C28 C27 C29 104(2) . .
C8 C27 C29 110.7(16) . .
C28 C27 C29' 84(2) . .
C8 C27 C29' 107.3(16) . .
C29 C27 C29' 23.7(16) . .
C28 C27 C30' 124(2) . .
C8 C27 C30' 118.0(16) . .
C29 C27 C30' 81.8(18) . .
C29' C27 C30' 103.7(18) . .
C28 C27 C28' 28.3(15) . .
C8 C27 C28' 110.5(15) . .
C29 C27 C28' 127(2) . .
C29' C27 C28' 111(2) . .
C30' C27 C28' 106(2) . .
C28 C27 C30 121(2) . .
C8 C27 C30 105.8(16) . .
C29 C27 C30 103.5(18) . .
C29' C27 C30 126(2) . .
C30' C27 C30 22.0(16) . .
C28' C27 C30 96(2) . .
C27 C30' Li1' 117.2(19) . 2_565
C27 C30' Li1 120.1(19) . 2_565
Li1' C30' Li1 19.6(8) 2_565 2_565
C27 C30 Li1 125(2) . 2_565
C27 C30 Li1' 112.3(18) . 2_565
Li1 C30 Li1' 19.9(8) 2_565 2_565
C32 C31 C33' 124(2) . .
C32 C31 C34 114(2) . .
C33' C31 C34 78(2) . .
C32 C31 C10 112.7(17) . .
C33' C31 C10 112.7(17) . .
C34 C31 C10 109.8(16) . .
C32 C31 C34' 92(2) . .
C33' C31 C34' 103(2) . .
C34 C31 C34' 27.0(15) . .
C10 C31 C34' 108.0(16) . .
C32 C31 C32' 25.4(15) . .
C33' C31 C32' 107(2) . .
C34 C31 C32' 134(2) . .
C10 C31 C32' 109.8(16) . .
C34' C31 C32' 116(2) . .
C32 C31 C33 112(2) . .
C33' C31 C33 21.9(16) . .
C34 C31 C33 100(2) . .
C10 C31 C33 107.4(16) . .
C34' C31 C33 124(2) . .
C32' C31 C33 90.2(19) . .
Si1 C35 Gd1 173.7(8) . .
C42 C39 C43 85(4) 2_556 2_556
C42 C39 C40 130(4) 2_556 .
C43 C39 C40 46(3) 2_556 .
C42 C39 C44 106(5) 2_556 .
C43 C39 C44 161(4) 2_556 .
C40 C39 C44 120(4) . .
C42 C39 C41 67(4) 2_556 2_556
C43 C39 C41 150(5) 2_556 2_556
C40 C39 C41 160(3) . 2_556
C44 C39 C41 40(2) . 2_556
C42 C39 C45 22(4) 2_556 .
C43 C39 C45 72(3) 2_556 .
C40 C39 C45 116(3) . .
C44 C39 C45 123(4) . .
C41 C39 C45 83(4) 2_556 .
C42 C39 C44 144(7) 2_556 2_556
C43 C39 C44 61(4) 2_556 2_556
C40 C39 C44 16(4) . 2_556
C44 C39 C44 104(4) . 2_556
C41 C39 C44 143(5) 2_556 2_556
C45 C39 C44 132(5) . 2_556
C42 C39 C40 115(6) 2_556 2_556
C43 C39 C40 151(5) 2_556 2_556
C40 C39 C40 110(4) . 2_556
C44 C39 C40 10(3) . 2_556
C41 C39 C40 50(3) 2_556 2_556
C45 C39 C40 133(5) . 2_556
C44 C39 C40 94(3) 2_556 2_556
C42 C39 C39 155(6) 2_556 2_556
C43 C39 C39 108(5) 2_556 2_556
C40 C39 C39 64(4) . 2_556
C44 C39 C39 56(4) . 2_556
C41 C39 C39 96(4) 2_556 2_556
C45 C39 C39 176(4) . 2_556
C44 C39 C39 48.1(19) 2_556 2_556
C40 C39 C39 45.7(18) 2_556 2_556
C44 C40 C43 148(10) 2_556 2_556
C44 C40 C41 22(10) 2_556 .
C43 C40 C41 168(5) 2_556 .
C44 C40 C39 104(10) 2_556 .
C43 C40 C39 51(4) 2_556 .
C41 C40 C39 123(5) . .
C44 C40 C39 34(10) 2_556 2_556
C43 C40 C39 119(6) 2_556 2_556
C41 C40 C39 54(3) . 2_556
C39 C40 C39 70(4) . 2_556
C44 C41 C40 10(5) 2_556 .
C44 C41 C42 107(6) 2_556 .
C40 C41 C42 115(5) . .
C44 C41 C39 67(4) 2_556 2_556
C40 C41 C39 76(4) . 2_556
C42 C41 C39 40(3) . 2_556
C44 C41 C45 117(5) 2_556 2_556
C40 C41 C45 126(4) . 2_556
C42 C41 C45 14(3) . 2_556
C39 C41 C45 50(2) 2_556 2_556
C45 C42 C39 126(8) 2_556 2_556
C45 C42 C41 137(8) 2_556 .
C39 C42 C41 73(5) 2_556 .
C45 C42 C43 90(6) 2_556 .
C39 C42 C43 51(4) 2_556 .
C41 C42 C43 123(5) . .
C45 C42 C44 151(8) 2_556 2_556
C39 C42 C44 44(3) 2_556 2_556
C41 C42 C44 29(3) . 2_556
C43 C42 C44 94(3) . 2_556
C40 C43 C39 83(5) 2_556 2_556
C40 C43 C42 127(6) 2_556 .
C39 C43 C42 44(3) 2_556 .
C40 C43 C44 10(5) 2_556 .
C39 C43 C44 76(5) 2_556 .
C42 C43 C44 119(5) . .
C40 C43 C45 147(6) 2_556 2_556
C39 C43 C45 67(3) 2_556 2_556
C42 C43 C45 27(3) . 2_556
C44 C43 C45 142(5) . 2_556
C40 C44 C41 149(10) 2_556 2_556
C40 C44 C39 135(10) 2_556 .
C41 C44 C39 73(5) 2_556 .
C40 C44 C43 22(10) 2_556 .
C41 C44 C43 169(7) 2_556 .
C39 C44 C43 118(5) . .
C40 C44 C39 60(10) 2_556 2_556
C41 C44 C39 147(7) 2_556 2_556
C39 C44 C39 76(4) . 2_556
C43 C44 C39 43(3) . 2_556
C40 C44 C42 158(10) 2_556 2_556
C41 C44 C42 44(4) 2_556 2_556
C39 C44 C42 29(2) . 2_556
C43 C44 C42 146(5) . 2_556
C39 C44 C42 104(5) 2_556 2_556
C42 C45 C39 31(5) 2_556 .
C42 C45 C43 63(4) 2_556 2_556
C39 C45 C43 41(3) . 2_556
C42 C45 C41 29(5) 2_556 2_556
C39 C45 C41 47(3) . 2_556
C43 C45 C41 87(3) 2_556 2_556
C51 C46 C47 132(3) . .
C51 C46 C52 116(3) . .
C47 C46 C52 113(4) . .
C51' C46' C47' 118(4) . .
C51' C46' C52' 123(5) . .
C47' C46' C52' 118(3) . .
C48 C47 C46 105(3) . .
C48' C47' C46' 116(4) . .
C47 C48 C49 133(4) . .
C47' C48' C49' 132(4) . .
C48 C49 C50 114(3) . .
C48' C49' C50' 107(3) . .
C51 C50 C49 121(3) . .
C51' C50' C49' 128(4) . .
C46 C51 C50 116(3) . .
C46' C51' C50' 120(4) . .
C58 C53 C54 116(3) . .
C58 C53 C59 135(5) . .
C54 C53 C59 109(4) . .
C54' C53' C58' 120(3) . .
C54' C53' C59' 125(5) . .
C58' C53' C59' 115(5) . .
C53 C54 C55 128(4) . .
C53' C54' C55' 125(3) . .
C56 C55 C54 114(3) . .
C56' C55' C54' 114(3) . .
C55 C56 C57 120(3) . .
C55' C56' C57' 123(3) . .
C56 C57 C58 121.9(19) . .
C58' C57' C56' 120.8(19) . .
C53 C58 C57 119(3) . .
C53' C58' C57' 117(2) . .
Li1' Li1 O1 80.9(17) . .
Li1' Li1 O2 51.6(19) . 2_565
O1 Li1 O2 128.3(16) . 2_565
Li1' Li1 C1 108.9(18) . .
O1 Li1 C1 31.1(5) . .
O2 Li1 C1 159.2(13) 2_565 .
Li1' Li1 C30 81(3) . 2_565
O1 Li1 C30 124.7(16) . 2_565
O2 Li1 C30 72.5(9) 2_565 2_565
C1 Li1 C30 115.1(13) . 2_565
Li1' Li1 C30' 70(3) . 2_565
O1 Li1 C30' 116.3(15) . 2_565
O2 Li1 C30' 69.9(10) 2_565 2_565
C1 Li1 C30' 113.2(12) . 2_565
C30 Li1 C30' 12.3(9) 2_565 2_565
Li1' Li1 Gd1 55.1(16) . .
O1 Li1 Gd1 27.2(7) . .
O2 Li1 Gd1 101.2(10) 2_565 .
C1 Li1 Gd1 58.1(4) . .
C30 Li1 Gd1 120.4(12) 2_565 .
C30' Li1 Gd1 108.6(11) 2_565 .
Li1 Li1' O2 105(2) . 2_565
Li1 Li1' O1 70.0(15) . .
O2 Li1' O1 158.7(19) 2_565 .
Li1 Li1' C30' 90(3) . 2_565
O2 Li1' C30' 79.9(10) 2_565 2_565
O1 Li1' C30' 120.3(14) . 2_565
Li1 Li1' Cl1 166(2) . .
O2 Li1' Cl1 88.6(11) 2_565 .
O1 Li1' Cl1 96.4(12) . .
C30' Li1' Cl1 93.4(12) 2_565 .
Li1 Li1' C30 79(3) . 2_565
O2 Li1' C30 78.4(10) 2_565 2_565
O1 Li1' C30 119.5(14) . 2_565
C30' Li1' C30 12.6(10) 2_565 2_565
Cl1 Li1' C30 105.8(12) . 2_565
Li1 Li1' Gd1 111.8(17) . .
O2 Li1' Gd1 131.7(14) 2_565 .
O1 Li1' Gd1 42.7(7) . .
C30' Li1' Gd1 128.0(13) 2_565 .
Cl1 Li1' Gd1 55.8(5) . .
C30 Li1' Gd1 137.4(13) 2_565 .
Li1 Li1' Gd1 135(3) . 2_565
O2 Li1' Gd1 42.5(7) 2_565 2_565
O1 Li1' Gd1 126.1(13) . 2_565
C30' Li1' Gd1 108.0(9) 2_565 2_565
Cl1 Li1' Gd1 56.4(6) . 2_565
C30 Li1' Gd1 112.8(8) 2_565 2_565
Gd1 Li1' Gd1 89.2(8) . 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 C35 2.131(11) .
Gd1 O1 2.334(6) .
Gd1 O2 2.353(6) .
Gd1 N2 2.565(8) .
Gd1 N1 2.589(9) .
Gd1 Cl1 2.860(3) .
Gd1 Cl1 2.902(3) 2_565
Gd1 Li1' 3.33(3) .
Gd1 Li1' 3.36(3) 2_565
Gd1 Li1 3.77(2) .
Cl1 Li1' 2.64(3) .
Cl1 Gd1 2.902(3) 2_565
Si1 C37' 1.870(18) .
Si1 C35 1.889(14) .
Si1 C37 1.894(18) .
Si1 C38 1.899(18) .
Si1 C38' 1.913(18) .
Si1 C36' 1.916(18) .
Si1 C36 1.930(18) .
O1 C1 1.341(11) .
O1 Li1 1.785(17) .
O1 Li1' 1.875(17) .
O2 C7 1.348(11) .
O2 Li1' 1.85(2) 2_565
O2 Li1 2.28(3) 2_565
N1 C16 1.459(13) .
N1 C14 1.466(14) .
N1 C13 1.499(13) .
N2 C17 1.470(13) .
N2 C18 1.473(13) .
N2 C15 1.477(13) .
C1 C6 1.400(14) .
C1 C2 1.408(14) .
C1 Li1 2.50(2) .
C2 C3 1.385(15) .
C2 C19 1.526(15) .
C3 C4 1.363(16) .
C3 H3 0.9300 .
C4 C5 1.401(15) .
C4 C23 1.528(14) .
C5 C6 1.380(14) .
C5 H5 0.9300 .
C6 C13 1.524(15) .
C7 C12 1.405(15) .
C7 C8 1.429(14) .
C8 C9 1.404(15) .
C8 C27 1.513(16) .
C9 C10 1.388(16) .
C9 H9 0.9300 .
C10 C11 1.375(16) .
C10 C31 1.548(17) .
C11 C12 1.344(14) .
C11 H11 0.9300 .
C12 C18 1.509(16) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.510(17) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.540(15) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.492(16) .
C19 C22 1.542(19) .
C19 C21 1.57(2) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 C24 1.488(18) .
C23 C25' 1.499(16) .
C23 C26 1.501(18) .
C23 C26' 1.540(16) .
C23 C25 1.547(18) .
C23 C24' 1.553(16) .
C27 C28 1.509(18) .
C27 C29 1.522(18) .
C27 C29' 1.524(18) .
C27 C30' 1.528(18) .
C27 C28' 1.536(18) .
C27 C30 1.540(18) .
C30' Li1' 2.59(4) 2_565
C30' Li1 2.76(4) 2_565
C30 Li1 2.66(4) 2_565
C30 Li1' 2.68(4) 2_565
C31 C32 1.49(4) .
C31 C33' 1.50(4) .
C31 C34 1.54(4) .
C31 C34' 1.61(4) .
C31 C32' 1.62(4) .
C31 C33 1.68(4) .
C39 C42 0.97(6) 2_556
C39 C43 1.08(7) 2_556
C39 C40 1.371(19) .
C39 C44 1.38(2) .
C39 C41 1.43(7) 2_556
C39 C45 1.497(19) .
C39 C44 1.54(8) 2_556
C39 C40 1.73(9) 2_556
C39 C39 1.80(7) 2_556
C40 C44 0.45(6) 2_556
C40 C43 0.99(5) 2_556
C40 C41 1.37(2) .
C40 C39 1.73(9) 2_556
C41 C44 0.97(5) 2_556
C41 C42 1.38(2) .
C41 C39 1.43(7) 2_556
C41 C45 1.95(7) 2_556
C42 C45 0.70(6) 2_556
C42 C39 0.97(6) 2_556
C42 C43 1.38(2) .
C42 C44 1.89(7) 2_556
C43 C40 0.99(5) 2_556
C43 C39 1.08(7) 2_556
C43 C44 1.39(2) .
C43 C45 1.55(6) 2_556
C44 C40 0.45(6) 2_556
C44 C41 0.97(5) 2_556
C44 C39 1.54(8) 2_556
C44 C42 1.89(7) 2_556
C45 C42 0.70(6) 2_556
C45 C43 1.55(6) 2_556
C45 C41 1.95(7) 2_556
C46 C51 1.380(19) .
C46 C47 1.403(19) .
C46 C52 1.481(19) .
C46' C51' 1.39(2) .
C46' C47' 1.39(2) .
C46' C52' 1.48(2) .
C47 C48 1.388(19) .
C47' C48' 1.389(19) .
C48 C49 1.389(19) .
C48' C49' 1.393(19) .
C49 C50 1.40(2) .
C49' C50' 1.399(19) .
C50 C51 1.40(2) .
C50' C51' 1.40(2) .
C53 C58 1.38(2) .
C53 C54 1.39(2) .
C53 C59 1.50(2) .
C53' C54' 1.39(2) .
C53' C58' 1.41(2) .
C53' C59' 1.48(2) .
C54 C55 1.40(2) .
C54' C55' 1.407(19) .
C55 C56 1.398(19) .
C55' C56' 1.382(19) .
C56 C57 1.406(18) .
C56' C57' 1.427(18) .
C57 C58 1.420(18) .
C57' C58' 1.420(18) .
Li1 Li1' 0.92(4) .
Li1 O2 2.28(3) 2_565
Li1 C30 2.66(4) 2_565
Li1 C30' 2.76(4) 2_565
Li1' O2 1.85(2) 2_565
Li1' C30' 2.59(4) 2_565
Li1' C30 2.68(4) 2_565
Li1' Gd1 3.36(3) 2_565
