#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025958.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_7025958
loop_
_publ_author_name
'Sun, Ya-Qiu'
'Fan, Lan-Lan'
'Gao, Dong-Zhao'
'Wang, Qing-Lun'
'Du, Miao'
'Liao, Dai-Zheng'
'Zhang, Chen-Xi'
_publ_section_title
;
 Polynuclear complexes of macrocyclic oxamide with 5-sulfosalicylate:
 syntheses, crystal structures and magnetic properties.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9654
_journal_page_last               9661
_journal_paper_doi               10.1039/c0dt00082e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C92 H78 Cu4 Gd2 N16 O28 S2'
_chemical_formula_weight         2488.48
_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                98.0000(10)
_cell_angle_beta                 103.0790(10)
_cell_angle_gamma                110.1200(0)
_cell_formula_units_Z            1
_cell_length_a                   12.6013(3)
_cell_length_b                   12.6027(3)
_cell_length_c                   16.6810(7)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.40
_cell_measurement_theta_min      2.42
_cell_volume                     2353.73(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12141
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.565848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8254
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0335P)²+3.0743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7768
_reflns_number_total             8254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00082e.txt
_cod_data_source_block           090313d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025958
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
Gd1 Gd 0.692746(11) 0.679327(11) 0.659892(8) 0.02100(5) Uani 1 1 d .
Cu1 Cu 0.76008(3) 0.97940(3) 0.97430(2) 0.03021(9) Uani 1 1 d .
Cu2 Cu 1.06398(3) 0.74314(3) 0.50260(3) 0.03369(10) Uani 1 1 d .
S1 S 0.61734(9) 0.08307(8) 0.78712(8) 0.0515(2) Uani 1 1 d .
O1 O 0.81494(17) 0.86335(17) 0.76026(12) 0.0272(4) Uani 1 1 d .
O2 O 0.60800(18) 0.72337(18) 0.76902(13) 0.0315(5) Uani 1 1 d .
O3 O 0.80460(19) 0.78631(19) 0.57743(14) 0.0332(5) Uani 1 1 d .
O4 O 0.87481(18) 0.6488(2) 0.65988(14) 0.0345(5) Uani 1 1 d .
O5 O 0.6416(2) 0.48482(19) 0.69012(15) 0.0396(5) Uani 1 1 d .
O6 O 0.7843(2) 0.62359(18) 0.79240(13) 0.0355(5) Uani 1 1 d .
O7 O 0.9404(3) 0.5756(2) 0.8881(2) 0.0688(9) Uani 1 1 d .
H7 H 0.9118 0.6166 0.8647 0.103 Uiso 1 1 calc R
O8 O 0.6236(3) 0.0494(3) 0.8680(2) 0.0726(10) Uani 1 1 d .
O9 O 0.5008(3) 0.0711(3) 0.7431(3) 0.0878(12) Uani 1 1 d .
O10 O 0.6712(3) 0.0273(2) 0.73497(18) 0.0539(7) Uani 1 1 d .
O11 O 0.65252(17) 0.55403(19) 0.52291(13) 0.0342(5) Uani 1 1 d .
O12 O 0.51420(18) 0.41664(19) 0.41383(13) 0.0325(5) Uani 1 1 d .
O13 O 0.6057(2) 0.8207(2) 0.61665(15) 0.0406(5) Uani 1 1 d .
H13A H 0.6354 0.8869 0.6512 0.061 Uiso 1 1 d R
H13B H 0.5318 0.7836 0.6070 0.061 Uiso 1 1 d R
O14 O 0.3920(5) 0.8141(5) 0.6743(4) 0.0708(18) Uani 0.50 1 d PU
N1 N 0.8434(2) 0.9837(2) 0.88896(15) 0.0260(5) Uani 1 1 d .
N2 N 0.6545(2) 0.8231(2) 0.90812(15) 0.0283(5) Uani 1 1 d .
N3 N 0.6592(3) 0.9874(3) 1.04560(17) 0.0383(6) Uani 1 1 d .
N4 N 0.8995(2) 1.0965(2) 1.06138(16) 0.0351(6) Uani 1 1 d .
N5 N 0.9245(2) 0.7772(2) 0.49218(17) 0.0344(6) Uani 1 1 d .
N6 N 1.0158(2) 0.6602(2) 0.58811(16) 0.0299(5) Uani 1 1 d .
N7 N 1.1751(3) 0.6747(3) 0.48758(19) 0.0390(6) Uani 1 1 d .
N8 N 1.1399(3) 0.8766(3) 0.45759(19) 0.0406(7) Uani 1 1 d .
C1 C 0.7858(2) 0.8912(2) 0.82469(17) 0.0236(6) Uani 1 1 d .
C2 C 0.6714(2) 0.8037(2) 0.83289(18) 0.0256(6) Uani 1 1 d .
C3 C 0.5640(3) 0.7437(3) 0.9312(2) 0.0358(7) Uani 1 1 d .
C4 C 0.5115(4) 0.6251(3) 0.8908(3) 0.0584(11) Uani 1 1 d .
H4 H 0.5342 0.5977 0.8455 0.070 Uiso 1 1 calc R
C5 C 0.4264(5) 0.5485(4) 0.9175(3) 0.0856(18) Uani 1 1 d .
H5 H 0.3926 0.4701 0.8899 0.103 Uiso 1 1 calc R
C6 C 0.3908(5) 0.5858(5) 0.9841(4) 0.0880(18) Uani 1 1 d .
H6 H 0.3326 0.5335 1.0010 0.106 Uiso 1 1 calc R
C7 C 0.4418(4) 0.7002(4) 1.0250(3) 0.0663(13) Uani 1 1 d .
H7A H 0.4177 0.7255 1.0702 0.080 Uiso 1 1 calc R
C8 C 0.5297(3) 0.7812(3) 1.0009(2) 0.0427(8) Uani 1 1 d .
C9 C 0.5731(3) 0.9010(3) 1.0493(2) 0.0468(9) Uani 1 1 d .
H9 H 0.5330 0.9156 1.0872 0.056 Uiso 1 1 calc R
C10 C 0.6815(4) 1.1045(4) 1.0934(3) 0.0559(10) Uani 1 1 d .
H10A H 0.6213 1.0984 1.1220 0.067 Uiso 1 1 calc R
H10B H 0.6742 1.1529 1.0539 0.067 Uiso 1 1 calc R
C11 C 0.8024(4) 1.1635(4) 1.1587(2) 0.0577(11) Uani 1 1 d .
H11A H 0.8350 1.2445 1.1565 0.069 Uiso 1 1 calc R
H11B H 0.7923 1.1617 1.2145 0.069 Uiso 1 1 calc R
C12 C 0.8916(4) 1.1112(3) 1.1487(2) 0.0478(9) Uani 1 1 d .
H12A H 0.9686 1.1614 1.1875 0.057 Uiso 1 1 calc R
H12B H 0.8687 1.0362 1.1630 0.057 Uiso 1 1 calc R
C13 C 0.9982(3) 1.1515(3) 1.0493(2) 0.0348(7) Uani 1 1 d .
H13 H 1.0613 1.1957 1.0972 0.042 Uiso 1 1 calc R
C14 C 1.0217(3) 1.1521(3) 0.9685(2) 0.0330(7) Uani 1 1 d .
C15 C 1.1263(3) 1.2421(3) 0.9703(3) 0.0475(9) Uani 1 1 d .
H15 H 1.1784 1.2893 1.0222 0.057 Uiso 1 1 calc R
C16 C 1.1532(4) 1.2618(4) 0.8975(3) 0.0662(13) Uani 1 1 d .
H16 H 1.2231 1.3215 0.8997 0.079 Uiso 1 1 calc R
C17 C 1.0750(4) 1.1920(3) 0.8204(3) 0.0635(13) Uani 1 1 d .
H17 H 1.0913 1.2070 0.7705 0.076 Uiso 1 1 calc R
C18 C 0.9733(3) 1.1004(3) 0.8165(2) 0.0439(9) Uani 1 1 d .
H18 H 0.9223 1.0542 0.7640 0.053 Uiso 1 1 calc R
C19 C 0.9458(3) 1.0760(2) 0.8900(2) 0.0294(6) Uani 1 1 d .
C20 C 0.8789(3) 0.7541(3) 0.55471(19) 0.0289(6) Uani 1 1 d .
C21 C 0.9258(3) 0.6809(3) 0.60625(18) 0.0277(6) Uani 1 1 d .
C22 C 1.0683(3) 0.5918(3) 0.6277(2) 0.0305(6) Uani 1 1 d .
C23 C 1.0389(3) 0.5461(3) 0.6947(2) 0.0435(8) Uani 1 1 d .
H23 H 0.9821 0.5619 0.7156 0.052 Uiso 1 1 calc R
C24 C 1.0918(4) 0.4779(4) 0.7311(3) 0.0547(10) Uani 1 1 d .
H24 H 1.0699 0.4486 0.7757 0.066 Uiso 1 1 calc R
C25 C 1.1763(4) 0.4527(4) 0.7022(3) 0.0593(11) Uani 1 1 d .
H25 H 1.2111 0.4060 0.7263 0.071 Uiso 1 1 calc R
C26 C 1.2086(3) 0.4980(4) 0.6370(3) 0.0502(9) Uani 1 1 d .
H26 H 1.2665 0.4821 0.6177 0.060 Uiso 1 1 calc R
C27 C 1.1569(3) 0.5673(3) 0.5988(2) 0.0360(7) Uani 1 1 d .
C28 C 1.2008(3) 0.6063(3) 0.5303(2) 0.0404(8) Uani 1 1 d .
H28 H 1.2545 0.5776 0.5158 0.048 Uiso 1 1 calc R
C29 C 1.2308(4) 0.7032(4) 0.4203(3) 0.0551(10) Uani 1 1 d .
H29A H 1.1694 0.6838 0.3673 0.066 Uiso 1 1 calc R
H29B H 1.2761 0.6558 0.4133 0.066 Uiso 1 1 calc R
C30 C 1.3105(4) 0.8284(4) 0.4386(3) 0.0684(13) Uani 1 1 d .
H30A H 1.3233 0.8458 0.3859 0.082 Uiso 1 1 calc R
H30B H 1.3864 0.8391 0.4760 0.082 Uiso 1 1 calc R
C31 C 1.2696(4) 0.9160(4) 0.4780(3) 0.0567(11) Uani 1 1 d .
H31A H 1.3031 0.9347 0.5390 0.068 Uiso 1 1 calc R
H31B H 1.2998 0.9869 0.4591 0.068 Uiso 1 1 calc R
C32 C 1.0885(3) 0.9373(3) 0.4228(2) 0.0417(8) Uani 1 1 d .
H32 H 1.1360 1.0023 0.4086 0.050 Uiso 1 1 calc R
C33 C 0.9634(3) 0.9146(3) 0.4032(2) 0.0395(8) Uani 1 1 d .
C34 C 0.9207(4) 0.9766(4) 0.3494(2) 0.0510(10) Uani 1 1 d .
H34 H 0.9736 1.0317 0.3304 0.061 Uiso 1 1 calc R
C35 C 0.8039(4) 0.9582(4) 0.3243(3) 0.0622(12) Uani 1 1 d .
H35 H 0.7778 1.0009 0.2891 0.075 Uiso 1 1 calc R
C36 C 0.7245(4) 0.8756(4) 0.3513(3) 0.0611(11) Uani 1 1 d .
H36 H 0.6442 0.8602 0.3321 0.073 Uiso 1 1 calc R
C37 C 0.7635(3) 0.8156(4) 0.4069(2) 0.0491(9) Uani 1 1 d .
H37 H 0.7095 0.7614 0.4258 0.059 Uiso 1 1 calc R
C38 C 0.8828(3) 0.8360(3) 0.4346(2) 0.0373(7) Uani 1 1 d .
C39 C 0.7230(3) 0.5157(3) 0.75764(19) 0.0309(7) Uani 1 1 d .
C40 C 0.7540(3) 0.4289(3) 0.79928(19) 0.0323(7) Uani 1 1 d .
C41 C 0.6783(3) 0.3115(3) 0.7745(2) 0.0337(7) Uani 1 1 d .
H41 H 0.6080 0.2868 0.7309 0.040 Uiso 1 1 calc R
C42 C 0.7071(3) 0.2320(3) 0.8143(2) 0.0400(8) Uani 1 1 d .
C43 C 0.8126(4) 0.2700(4) 0.8786(3) 0.0558(11) Uani 1 1 d .
H43 H 0.8313 0.2167 0.9062 0.067 Uiso 1 1 calc R
C44 C 0.8897(4) 0.3832(4) 0.9024(3) 0.0636(12) Uani 1 1 d .
H44 H 0.9608 0.4062 0.9449 0.076 Uiso 1 1 calc R
C45 C 0.8617(3) 0.4644(3) 0.8631(2) 0.0462(9) Uani 1 1 d .
C46 C 0.5482(2) 0.4914(2) 0.48176(17) 0.0243(6) Uani 1 1 d .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
O12 Gd1 O2 78.91(7) 2_666 .
O12 Gd1 O3 112.87(8) 2_666 .
O2 Gd1 O3 136.40(7) . .
O12 Gd1 O1 134.52(7) 2_666 .
O2 Gd1 O1 66.65(7) . .
O3 Gd1 O1 77.78(7) . .
O12 Gd1 O11 67.03(7) 2_666 .
O2 Gd1 O11 144.47(7) . .
O3 Gd1 O11 69.99(8) . .
O1 Gd1 O11 147.19(7) . .
O12 Gd1 O4 137.52(7) 2_666 .
O2 Gd1 O4 133.97(7) . .
O3 Gd1 O4 65.17(7) . .
O1 Gd1 O4 87.74(7) . .
O11 Gd1 O4 73.53(7) . .
O12 Gd1 O5 76.88(8) 2_666 .
O2 Gd1 O5 85.77(8) . .
O3 Gd1 O5 137.10(8) . .
O1 Gd1 O5 126.45(7) . .
O11 Gd1 O5 77.22(8) . .
O4 Gd1 O5 79.72(8) . .
O12 Gd1 O13 68.55(8) 2_666 .
O2 Gd1 O13 74.60(8) . .
O3 Gd1 O13 71.99(7) . .
O1 Gd1 O13 74.15(7) . .
O11 Gd1 O13 100.80(8) . .
O4 Gd1 O13 136.12(8) . .
O5 Gd1 O13 142.75(8) . .
O12 Gd1 O6 120.92(8) 2_666 .
O2 Gd1 O6 71.10(7) . .
O3 Gd1 O6 124.13(7) . .
O1 Gd1 O6 75.56(7) . .
O11 Gd1 O6 117.94(7) . .
O4 Gd1 O6 65.60(7) . .
O5 Gd1 O6 51.77(7) . .
O13 Gd1 O6 140.96(7) . .
O12 Gd1 C39 100.10(9) 2_666 .
O2 Gd1 C39 79.82(8) . .
O3 Gd1 C39 133.61(8) . .
O1 Gd1 C39 101.93(8) . .
O11 Gd1 C39 96.00(8) . .
O4 Gd1 C39 68.47(8) . .
O5 Gd1 C39 25.56(8) . .
O13 Gd1 C39 153.52(8) . .
O6 Gd1 C39 26.45(8) . .
N3 Cu1 N1 169.03(11) . .
N3 Cu1 N2 93.83(11) . .
N1 Cu1 N2 86.14(10) . .
N3 Cu1 N4 91.40(12) . .
N1 Cu1 N4 93.09(11) . .
N2 Cu1 N4 155.77(11) . .
N7 Cu2 N5 164.51(13) . .
N7 Cu2 N6 95.07(11) . .
N5 Cu2 N6 86.05(11) . .
N7 Cu2 N8 92.86(12) . .
N5 Cu2 N8 91.94(12) . .
N6 Cu2 N8 157.21(12) . .
O9 S1 O10 113.6(2) . .
O9 S1 O8 112.6(2) . .
O10 S1 O8 112.45(17) . .
O9 S1 C42 106.92(18) . .
O10 S1 C42 105.49(16) . .
O8 S1 C42 104.9(2) . .
C1 O1 Gd1 119.40(17) . .
C2 O2 Gd1 119.10(18) . .
C20 O3 Gd1 119.07(19) . .
C21 O4 Gd1 119.35(19) . .
C39 O5 Gd1 95.77(19) . .
C39 O6 Gd1 90.62(18) . .
C45 O7 H7 109.5 . .
C46 O11 Gd1 119.07(17) . .
C46 O12 Gd1 119.76(18) . 2_666
Gd1 O13 H13A 114.8 . .
Gd1 O13 H13B 103.6 . .
H13A O13 H13B 115.7 . .
C1 N1 C19 123.0(2) . .
C1 N1 Cu1 111.18(19) . .
C19 N1 Cu1 125.61(19) . .
C2 N2 C3 122.9(3) . .
C2 N2 Cu1 110.65(19) . .
C3 N2 Cu1 126.2(2) . .
C9 N3 C10 119.0(3) . .
C9 N3 Cu1 124.5(2) . .
C10 N3 Cu1 116.4(2) . .
C13 N4 C12 118.5(3) . .
C13 N4 Cu1 125.1(2) . .
C12 N4 Cu1 116.1(2) . .
C20 N5 C38 121.3(3) . .
C20 N5 Cu2 111.6(2) . .
C38 N5 Cu2 126.4(2) . .
C21 N6 C22 123.5(3) . .
C21 N6 Cu2 109.9(2) . .
C22 N6 Cu2 126.6(2) . .
C28 N7 C29 119.2(3) . .
C28 N7 Cu2 124.4(2) . .
C29 N7 Cu2 116.4(2) . .
C32 N8 C31 119.4(3) . .
C32 N8 Cu2 125.4(3) . .
C31 N8 Cu2 114.6(2) . .
O1 C1 N1 128.7(3) . .
O1 C1 C2 116.1(2) . .
N1 C1 C2 115.2(2) . .
O2 C2 N2 128.7(3) . .
O2 C2 C1 116.4(2) . .
N2 C2 C1 114.9(2) . .
C4 C3 N2 122.1(3) . .
C4 C3 C8 118.0(3) . .
N2 C3 C8 119.7(3) . .
C5 C4 C3 120.6(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 121.3(4) . .
C6 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C7 C6 C5 119.1(4) . .
C7 C6 H6 120.4 . .
C5 C6 H6 120.4 . .
C6 C7 C8 121.7(4) . .
C6 C7 H7A 119.1 . .
C8 C7 H7A 119.1 . .
C7 C8 C3 119.2(3) . .
C7 C8 C9 115.2(3) . .
C3 C8 C9 125.5(3) . .
N3 C9 C8 127.4(3) . .
N3 C9 H9 116.3 . .
C8 C9 H9 116.3 . .
N3 C10 C11 113.6(3) . .
N3 C10 H10A 108.8 . .
C11 C10 H10A 108.8 . .
N3 C10 H10B 108.8 . .
C11 C10 H10B 108.8 . .
H10A C10 H10B 107.7 . .
C12 C11 C10 115.7(3) . .
C12 C11 H11A 108.4 . .
C10 C11 H11A 108.4 . .
C12 C11 H11B 108.4 . .
C10 C11 H11B 108.4 . .
H11A C11 H11B 107.4 . .
N4 C12 C11 111.3(3) . .
N4 C12 H12A 109.4 . .
C11 C12 H12A 109.4 . .
N4 C12 H12B 109.4 . .
C11 C12 H12B 109.4 . .
H12A C12 H12B 108.0 . .
N4 C13 C14 126.5(3) . .
N4 C13 H13 116.8 . .
C14 C13 H13 116.8 . .
C15 C14 C19 119.3(3) . .
C15 C14 C13 114.8(3) . .
C19 C14 C13 125.7(3) . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C17 119.1(4) . .
C15 C16 H16 120.4 . .
C17 C16 H16 120.4 . .
C18 C17 C16 120.9(4) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 121.0(3) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C18 C19 N1 123.0(3) . .
C18 C19 C14 117.9(3) . .
N1 C19 C14 119.0(3) . .
O3 C20 N5 128.5(3) . .
O3 C20 C21 116.6(3) . .
N5 C20 C21 114.8(3) . .
O4 C21 N6 129.2(3) . .
O4 C21 C20 115.2(3) . .
N6 C21 C20 115.6(3) . .
C23 C22 N6 123.8(3) . .
C23 C22 C27 117.3(3) . .
N6 C22 C27 118.9(3) . .
C24 C23 C22 121.9(3) . .
C24 C23 H23 119.1 . .
C22 C23 H23 119.1 . .
C25 C24 C23 120.8(4) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C26 C25 C24 118.8(4) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C25 C26 C27 121.9(3) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C26 C27 C22 119.4(3) . .
C26 C27 C28 114.3(3) . .
C22 C27 C28 126.3(3) . .
N7 C28 C27 128.1(3) . .
N7 C28 H28 115.9 . .
C27 C28 H28 115.9 . .
N7 C29 C30 113.0(3) . .
N7 C29 H29A 109.0 . .
C30 C29 H29A 109.0 . .
N7 C29 H29B 109.0 . .
C30 C29 H29B 109.0 . .
H29A C29 H29B 107.8 . .
C29 C30 C31 117.0(3) . .
C29 C30 H30A 108.0 . .
C31 C30 H30A 108.0 . .
C29 C30 H30B 108.0 . .
C31 C30 H30B 108.0 . .
H30A C30 H30B 107.3 . .
N8 C31 C30 114.0(4) . .
N8 C31 H31A 108.7 . .
C30 C31 H31A 108.7 . .
N8 C31 H31B 108.7 . .
C30 C31 H31B 108.7 . .
H31A C31 H31B 107.6 . .
N8 C32 C33 126.3(3) . .
N8 C32 H32 116.8 . .
C33 C32 H32 116.8 . .
C34 C33 C38 118.2(4) . .
C34 C33 C32 117.1(3) . .
C38 C33 C32 124.7(3) . .
C35 C34 C33 121.7(4) . .
C35 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
C34 C35 C36 119.6(4) . .
C34 C35 H35 120.2 . .
C36 C35 H35 120.2 . .
C35 C36 C37 120.5(4) . .
C35 C36 H36 119.7 . .
C37 C36 H36 119.7 . .
C36 C37 C38 120.3(4) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C37 C38 C33 119.6(3) . .
C37 C38 N5 121.2(3) . .
C33 C38 N5 119.3(3) . .
O5 C39 O6 120.7(3) . .
O5 C39 C40 121.3(3) . .
O6 C39 C40 117.9(3) . .
O5 C39 Gd1 58.67(16) . .
O6 C39 Gd1 62.93(16) . .
C40 C39 Gd1 169.4(2) . .
C41 C40 C45 119.3(3) . .
C41 C40 C39 120.8(3) . .
C45 C40 C39 119.9(3) . .
C42 C41 C40 120.4(3) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C41 C42 C43 119.1(3) . .
C41 C42 S1 123.4(3) . .
C43 C42 S1 117.5(3) . .
C44 C43 C42 121.8(3) . .
C44 C43 H43 119.1 . .
C42 C43 H43 119.1 . .
C43 C44 C45 119.7(4) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
O7 C45 C44 117.9(4) . .
O7 C45 C40 122.3(3) . .
C44 C45 C40 119.7(4) . .
O11 C46 O12 126.4(3) . .
O11 C46 C46 116.6(3) . 2_666
O12 C46 C46 117.0(3) . 2_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O12 2.396(2) 2_666
Gd1 O2 2.402(2) .
Gd1 O3 2.405(2) .
Gd1 O1 2.4183(19) .
Gd1 O11 2.428(2) .
Gd1 O4 2.454(2) .
Gd1 O5 2.466(2) .
Gd1 O13 2.498(2) .
Gd1 O6 2.558(2) .
Gd1 C39 2.873(3) .
Cu1 N3 1.945(3) .
Cu1 N1 1.947(2) .
Cu1 N2 1.948(2) .
Cu1 N4 1.960(3) .
Cu2 N7 1.923(3) .
Cu2 N5 1.924(3) .
Cu2 N6 1.966(3) .
Cu2 N8 1.969(3) .
S1 O9 1.431(3) .
S1 O10 1.461(3) .
S1 O8 1.463(3) .
S1 C42 1.754(4) .
O1 C1 1.255(3) .
O2 C2 1.248(3) .
O3 C20 1.250(4) .
O4 C21 1.249(4) .
O5 C39 1.246(4) .
O6 C39 1.280(4) .
O7 C45 1.347(5) .
O7 H7 0.8200 .
O11 C46 1.245(3) .
O12 C46 1.250(3) .
O12 Gd1 2.396(2) 2_666
O13 H13A 0.8500 .
O13 H13B 0.8497 .
N1 C1 1.324(4) .
N1 C19 1.403(4) .
N2 C2 1.323(4) .
N2 C3 1.404(4) .
N3 C9 1.266(5) .
N3 C10 1.476(4) .
N4 C13 1.276(4) .
N4 C12 1.473(4) .
N5 C20 1.321(4) .
N5 C38 1.409(4) .
N6 C21 1.335(4) .
N6 C22 1.403(4) .
N7 C28 1.270(5) .
N7 C29 1.476(4) .
N8 C32 1.279(5) .
N8 C31 1.475(5) .
C1 C2 1.533(4) .
C3 C4 1.401(5) .
C3 C8 1.406(5) .
C4 C5 1.380(6) .
C4 H4 0.9300 .
C5 C6 1.371(7) .
C5 H5 0.9300 .
C6 C7 1.360(7) .
C6 H6 0.9300 .
C7 C8 1.404(5) .
C7 H7A 0.9300 .
C8 C9 1.457(5) .
C9 H9 0.9300 .
C10 C11 1.519(6) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.512(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.443(5) .
C13 H13 0.9300 .
C14 C15 1.403(5) .
C14 C19 1.415(4) .
C15 C16 1.365(6) .
C15 H15 0.9300 .
C16 C17 1.383(6) .
C16 H16 0.9300 .
C17 C18 1.379(5) .
C17 H17 0.9300 .
C18 C19 1.393(5) .
C18 H18 0.9300 .
C20 C21 1.519(4) .
C22 C23 1.392(5) .
C22 C27 1.419(4) .
C23 C24 1.382(5) .
C23 H23 0.9300 .
C24 C25 1.375(6) .
C24 H24 0.9300 .
C25 C26 1.373(6) .
C25 H25 0.9300 .
C26 C27 1.397(5) .
C26 H26 0.9300 .
C27 C28 1.453(5) .
C28 H28 0.9300 .
C29 C30 1.492(6) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 C31 1.504(6) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.451(5) .
C32 H32 0.9300 .
C33 C34 1.404(5) .
C33 C38 1.407(5) .
C34 C35 1.362(6) .
C34 H34 0.9300 .
C35 C36 1.381(7) .
C35 H35 0.9300 .
C36 C37 1.385(5) .
C36 H36 0.9300 .
C37 C38 1.388(5) .
C37 H37 0.9300 .
C39 C40 1.488(4) .
C40 C41 1.396(5) .
C40 C45 1.404(5) .
C41 C42 1.380(5) .
C41 H41 0.9300 .
C42 C43 1.387(6) .
C43 C44 1.360(6) .
C43 H43 0.9300 .
C44 C45 1.391(5) .
C44 H44 0.9300 .
C46 C46 1.539(5) 2_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O12 Gd1 O1 C1 50.7(2) 2_666 .
O2 Gd1 O1 C1 6.6(2) . .
O3 Gd1 O1 C1 160.9(2) . .
O11 Gd1 O1 C1 171.73(19) . .
O4 Gd1 O1 C1 -134.1(2) . .
O5 Gd1 O1 C1 -58.6(2) . .
O13 Gd1 O1 C1 86.4(2) . .
O6 Gd1 O1 C1 -68.7(2) . .
C39 Gd1 O1 C1 -66.6(2) . .
O12 Gd1 O2 C2 -163.2(2) 2_666 .
O3 Gd1 O2 C2 -51.6(3) . .
O1 Gd1 O2 C2 -13.5(2) . .
O11 Gd1 O2 C2 -179.6(2) . .
O4 Gd1 O2 C2 48.0(3) . .
O5 Gd1 O2 C2 119.4(2) . .
O13 Gd1 O2 C2 -92.6(2) . .
O6 Gd1 O2 C2 68.5(2) . .
C39 Gd1 O2 C2 94.3(2) . .
O12 Gd1 O3 C20 -114.2(2) 2_666 .
O2 Gd1 O3 C20 147.7(2) . .
O1 Gd1 O3 C20 112.4(2) . .
O11 Gd1 O3 C20 -61.4(2) . .
O4 Gd1 O3 C20 19.2(2) . .
O5 Gd1 O3 C20 -18.9(3) . .
O13 Gd1 O3 C20 -170.5(2) . .
O6 Gd1 O3 C20 49.4(2) . .
C39 Gd1 O3 C20 17.5(3) . .
O12 Gd1 O4 C21 82.9(2) 2_666 .
O2 Gd1 O4 C21 -145.9(2) . .
O3 Gd1 O4 C21 -14.4(2) . .
O1 Gd1 O4 C21 -92.0(2) . .
O11 Gd1 O4 C21 60.7(2) . .
O5 Gd1 O4 C21 140.3(2) . .
O13 Gd1 O4 C21 -27.8(3) . .
O6 Gd1 O4 C21 -167.2(2) . .
C39 Gd1 O4 C21 164.2(2) . .
O12 Gd1 O5 C39 -154.7(2) 2_666 .
O2 Gd1 O5 C39 -75.16(19) . .
O3 Gd1 O5 C39 95.7(2) . .
O1 Gd1 O5 C39 -18.4(2) . .
O11 Gd1 O5 C39 136.2(2) . .
O4 Gd1 O5 C39 60.97(19) . .
O13 Gd1 O5 C39 -132.67(19) . .
O6 Gd1 O5 C39 -5.97(17) . .
O12 Gd1 O6 C39 41.84(19) 2_666 .
O2 Gd1 O6 C39 105.60(18) . .
O3 Gd1 O6 C39 -120.56(18) . .
O1 Gd1 O6 C39 175.45(18) . .
O11 Gd1 O6 C39 -36.79(19) . .
O4 Gd1 O6 C39 -90.41(18) . .
O5 Gd1 O6 C39 5.78(17) . .
O13 Gd1 O6 C39 135.39(18) . .
O12 Gd1 O11 C46 -6.3(2) 2_666 .
O2 Gd1 O11 C46 11.2(3) . .
O3 Gd1 O11 C46 -133.5(2) . .
O1 Gd1 O11 C46 -144.8(2) . .
O4 Gd1 O11 C46 157.5(2) . .
O5 Gd1 O11 C46 74.7(2) . .
O13 Gd1 O11 C46 -67.3(2) . .
O6 Gd1 O11 C46 107.7(2) . .
C39 Gd1 O11 C46 92.1(2) . .
N3 Cu1 N1 C1 -83.0(6) . .
N2 Cu1 N1 C1 7.2(2) . .
N4 Cu1 N1 C1 163.0(2) . .
N3 Cu1 N1 C19 91.8(6) . .
N2 Cu1 N1 C19 -177.9(3) . .
N4 Cu1 N1 C19 -22.2(3) . .
N3 Cu1 N2 C2 156.4(2) . .
N1 Cu1 N2 C2 -12.6(2) . .
N4 Cu1 N2 C2 -101.5(3) . .
N3 Cu1 N2 C3 -17.7(3) . .
N1 Cu1 N2 C3 173.3(3) . .
N4 Cu1 N2 C3 84.4(4) . .
N1 Cu1 N3 C9 102.4(6) . .
N2 Cu1 N3 C9 12.9(3) . .
N4 Cu1 N3 C9 -143.4(3) . .
N1 Cu1 N3 C10 -73.2(7) . .
N2 Cu1 N3 C10 -162.7(3) . .
N4 Cu1 N3 C10 41.0(3) . .
N3 Cu1 N4 C13 -165.2(3) . .
N1 Cu1 N4 C13 4.8(3) . .
N2 Cu1 N4 C13 92.3(4) . .
N3 Cu1 N4 C12 21.8(3) . .
N1 Cu1 N4 C12 -168.3(2) . .
N2 Cu1 N4 C12 -80.8(4) . .
N7 Cu2 N5 C20 107.8(4) . .
N6 Cu2 N5 C20 13.0(2) . .
N8 Cu2 N5 C20 -144.2(2) . .
N7 Cu2 N5 C38 -81.7(5) . .
N6 Cu2 N5 C38 -176.4(3) . .
N8 Cu2 N5 C38 26.3(3) . .
N7 Cu2 N6 C21 -173.4(2) . .
N5 Cu2 N6 C21 -8.9(2) . .
N8 Cu2 N6 C21 76.7(4) . .
N7 Cu2 N6 C22 8.5(3) . .
N5 Cu2 N6 C22 173.0(3) . .
N8 Cu2 N6 C22 -101.4(4) . .
N5 Cu2 N7 C28 -97.5(5) . .
N6 Cu2 N7 C28 -4.0(3) . .
N8 Cu2 N7 C28 154.6(3) . .
N5 Cu2 N7 C29 81.2(5) . .
N6 Cu2 N7 C29 174.7(3) . .
N8 Cu2 N7 C29 -26.7(3) . .
N7 Cu2 N8 C32 154.4(3) . .
N5 Cu2 N8 C32 -10.9(3) . .
N6 Cu2 N8 C32 -95.3(4) . .
N7 Cu2 N8 C31 -34.5(3) . .
N5 Cu2 N8 C31 160.2(3) . .
N6 Cu2 N8 C31 75.8(4) . .
Gd1 O1 C1 N1 175.7(2) . .
Gd1 O1 C1 C2 -0.7(3) . .
C19 N1 C1 O1 7.5(5) . .
Cu1 N1 C1 O1 -177.5(2) . .
C19 N1 C1 C2 -176.0(3) . .
Cu1 N1 C1 C2 -1.0(3) . .
Gd1 O2 C2 N2 -160.5(2) . .
Gd1 O2 C2 C1 18.2(3) . .
C3 N2 C2 O2 8.0(5) . .
Cu1 N2 C2 O2 -166.4(3) . .
C3 N2 C2 C1 -170.8(3) . .
Cu1 N2 C2 C1 14.9(3) . .
O1 C1 C2 O2 -11.6(4) . .
N1 C1 C2 O2 171.5(3) . .
O1 C1 C2 N2 167.3(3) . .
N1 C1 C2 N2 -9.7(4) . .
C2 N2 C3 C4 22.3(5) . .
Cu1 N2 C3 C4 -164.3(3) . .
C2 N2 C3 C8 -162.3(3) . .
Cu1 N2 C3 C8 11.1(5) . .
N2 C3 C4 C5 177.1(5) . .
C8 C3 C4 C5 1.7(7) . .
C3 C4 C5 C6 0.0(9) . .
C4 C5 C6 C7 -0.9(10) . .
C5 C6 C7 C8 0.1(10) . .
C6 C7 C8 C3 1.6(8) . .
C6 C7 C8 C9 178.3(5) . .
C4 C3 C8 C7 -2.4(6) . .
N2 C3 C8 C7 -178.0(4) . .
C4 C3 C8 C9 -178.7(4) . .
N2 C3 C8 C9 5.7(6) . .
C10 N3 C9 C8 173.6(4) . .
Cu1 N3 C9 C8 -1.9(6) . .
C7 C8 C9 N3 172.6(4) . .
C3 C8 C9 N3 -11.0(7) . .
C9 N3 C10 C11 119.9(4) . .
Cu1 N3 C10 C11 -64.2(4) . .
N3 C10 C11 C12 16.3(5) . .
C13 N4 C12 C11 118.3(4) . .
Cu1 N4 C12 C11 -68.1(4) . .
C10 C11 C12 N4 50.4(5) . .
C12 N4 C13 C14 -177.2(3) . .
Cu1 N4 C13 C14 9.9(5) . .
N4 C13 C14 C15 163.6(3) . .
N4 C13 C14 C19 -12.0(5) . .
C19 C14 C15 C16 3.6(6) . .
C13 C14 C15 C16 -172.3(4) . .
C14 C15 C16 C17 0.5(7) . .
C15 C16 C17 C18 -2.6(8) . .
C16 C17 C18 C19 0.5(7) . .
C17 C18 C19 N1 -179.9(4) . .
C17 C18 C19 C14 3.6(6) . .
C1 N1 C19 C18 23.0(5) . .
Cu1 N1 C19 C18 -151.3(3) . .
C1 N1 C19 C14 -160.5(3) . .
Cu1 N1 C19 C14 25.2(4) . .
C15 C14 C19 C18 -5.5(5) . .
C13 C14 C19 C18 169.9(3) . .
C15 C14 C19 N1 177.8(3) . .
C13 C14 C19 N1 -6.8(5) . .
Gd1 O3 C20 N5 159.4(3) . .
Gd1 O3 C20 C21 -22.2(3) . .
C38 N5 C20 O3 -6.7(5) . .
Cu2 N5 C20 O3 164.4(3) . .
C38 N5 C20 C21 174.8(3) . .
Cu2 N5 C20 C21 -14.1(3) . .
Gd1 O4 C21 N6 -170.8(2) . .
Gd1 O4 C21 C20 9.5(3) . .
C22 N6 C21 O4 2.0(5) . .
Cu2 N6 C21 O4 -176.2(3) . .
C22 N6 C21 C20 -178.3(3) . .
Cu2 N6 C21 C20 3.6(3) . .
O3 C20 C21 O4 8.2(4) . .
N5 C20 C21 O4 -173.1(3) . .
O3 C20 C21 N6 -171.6(3) . .
N5 C20 C21 N6 7.1(4) . .
C21 N6 C22 C23 -5.4(5) . .
Cu2 N6 C22 C23 172.4(3) . .
C21 N6 C22 C27 174.8(3) . .
Cu2 N6 C22 C27 -7.4(4) . .
N6 C22 C23 C24 179.1(4) . .
C27 C22 C23 C24 -1.1(6) . .
C22 C23 C24 C25 0.1(7) . .
C23 C24 C25 C26 0.8(7) . .
C24 C25 C26 C27 -0.8(7) . .
C25 C26 C27 C22 -0.1(6) . .
C25 C26 C27 C28 -179.3(4) . .
C23 C22 C27 C26 1.1(5) . .
N6 C22 C27 C26 -179.1(3) . .
C23 C22 C27 C28 -179.9(3) . .
N6 C22 C27 C28 -0.1(5) . .
C29 N7 C28 C27 179.8(4) . .
Cu2 N7 C28 C27 -1.6(6) . .
C26 C27 C28 N7 -175.8(4) . .
C22 C27 C28 N7 5.1(6) . .
C28 N7 C29 C30 -114.7(4) . .
Cu2 N7 C29 C30 66.6(4) . .
N7 C29 C30 C31 -39.9(6) . .
C32 N8 C31 C30 -123.4(4) . .
Cu2 N8 C31 C30 64.9(4) . .
C29 C30 C31 N8 -27.3(6) . .
C31 N8 C32 C33 -176.2(3) . .
Cu2 N8 C32 C33 -5.5(5) . .
N8 C32 C33 C34 -166.9(3) . .
N8 C32 C33 C38 13.5(6) . .
C38 C33 C34 C35 -3.2(5) . .
C32 C33 C34 C35 177.2(4) . .
C33 C34 C35 C36 -0.7(6) . .
C34 C35 C36 C37 3.1(7) . .
C35 C36 C37 C38 -1.4(6) . .
C36 C37 C38 C33 -2.6(6) . .
C36 C37 C38 N5 179.0(4) . .
C34 C33 C38 C37 4.8(5) . .
C32 C33 C38 C37 -175.6(3) . .
C34 C33 C38 N5 -176.8(3) . .
C32 C33 C38 N5 2.8(5) . .
C20 N5 C38 C37 -37.5(5) . .
Cu2 N5 C38 C37 152.8(3) . .
C20 N5 C38 C33 144.1(3) . .
Cu2 N5 C38 C33 -25.6(4) . .
Gd1 O5 C39 O6 11.0(3) . .
Gd1 O5 C39 C40 -167.6(3) . .
Gd1 O6 C39 O5 -10.5(3) . .
Gd1 O6 C39 C40 168.1(2) . .
O12 Gd1 C39 O5 25.0(2) 2_666 .
O2 Gd1 C39 O5 101.64(19) . .
O3 Gd1 C39 O5 -110.7(2) . .
O1 Gd1 C39 O5 164.93(18) . .
O11 Gd1 C39 O5 -42.71(19) . .
O4 Gd1 C39 O5 -112.3(2) . .
O13 Gd1 C39 O5 86.6(3) . .
O6 Gd1 C39 O5 169.4(3) . .
O12 Gd1 C39 O6 -144.46(17) 2_666 .
O2 Gd1 C39 O6 -67.79(17) . .
O3 Gd1 C39 O6 79.9(2) . .
O1 Gd1 C39 O6 -4.50(18) . .
O11 Gd1 C39 O6 147.86(17) . .
O4 Gd1 C39 O6 78.23(18) . .
O5 Gd1 C39 O6 -169.4(3) . .
O13 Gd1 C39 O6 -82.8(3) . .
O12 Gd1 C39 C40 118.2(12) 2_666 .
O2 Gd1 C39 C40 -165.1(12) . .
O3 Gd1 C39 C40 -17.4(13) . .
O1 Gd1 C39 C40 -101.8(12) . .
O11 Gd1 C39 C40 50.5(12) . .
O4 Gd1 C39 C40 -19.1(12) . .
O5 Gd1 C39 C40 93.2(12) . .
O13 Gd1 C39 C40 179.8(11) . .
O6 Gd1 C39 C40 -97.3(13) . .
O5 C39 C40 C41 -13.6(5) . .
O6 C39 C40 C41 167.8(3) . .
Gd1 C39 C40 C41 -100.4(12) . .
O5 C39 C40 C45 165.0(3) . .
O6 C39 C40 C45 -13.6(4) . .
Gd1 C39 C40 C45 78.2(13) . .
C45 C40 C41 C42 2.2(5) . .
C39 C40 C41 C42 -179.2(3) . .
C40 C41 C42 C43 -0.5(5) . .
C40 C41 C42 S1 -179.9(2) . .
O9 S1 C42 C41 -20.2(4) . .
O10 S1 C42 C41 101.1(3) . .
O8 S1 C42 C41 -140.0(3) . .
O9 S1 C42 C43 160.4(3) . .
O10 S1 C42 C43 -78.3(3) . .
O8 S1 C42 C43 40.6(3) . .
C41 C42 C43 C44 -1.4(6) . .
S1 C42 C43 C44 178.1(4) . .
C42 C43 C44 C45 1.5(7) . .
C43 C44 C45 O7 -179.7(4) . .
C43 C44 C45 C40 0.2(7) . .
C41 C40 C45 O7 177.8(3) . .
C39 C40 C45 O7 -0.8(5) . .
C41 C40 C45 C44 -2.0(5) . .
C39 C40 C45 C44 179.3(4) . .
Gd1 O11 C46 O12 -174.3(2) . .
Gd1 O11 C46 C46 6.0(4) . 2_666
Gd1 O12 C46 O11 -174.0(2) 2_666 .
Gd1 O12 C46 C46 5.7(4) 2_666 2_666
