#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/89/7208947.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_7208947
loop_
_publ_author_name
'Peng, Guo'
'Ma, Li'
'Liang, Li'
'Ma, Yingzhao'
'Yang, Chengfeng'
'Deng, Hong'
_publ_section_title
;
 3d--4f Heterometallic coordination polymers constructed by tetranuclear
 lanthanide-based cluster as secondary building unit
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              922
_journal_paper_doi               10.1039/c2ce26277k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C40 H36 Gd4 Mn N6 O36 S2, 5H2O'
_chemical_formula_sum            'C40 H46 Gd4 Mn N6 O41 S2'
_chemical_formula_weight         2014.89
_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                106.6032(10)
_cell_angle_beta                 97.7810(11)
_cell_angle_gamma                115.5960(10)
_cell_formula_units_Z            1
_cell_length_a                   11.0202(6)
_cell_length_b                   12.5108(6)
_cell_length_c                   12.9049(11)
_cell_measurement_reflns_used    5196
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.73
_cell_volume                     1467.13(17)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7636
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.855
_exptl_absorpt_correction_T_max  0.5852
_exptl_absorpt_correction_T_min  0.5036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             969
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         5196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0252
_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)+(0.0263P)²+1.6274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                4616
_reflns_number_total             5196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26277k.txt
_cod_data_source_block           3
_cod_original_cell_volume        1467.10(16)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7208947
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
C1 C 0.2986(5) 0.1858(5) 0.1553(4) 0.0341(12) Uani 1 1 d . . .
C2 C 0.4288(5) 0.2951(4) 0.2509(4) 0.0262(10) Uani 1 1 d . . .
C3 C 0.4474(5) 0.3106(5) 0.3632(4) 0.0312(11) Uani 1 1 d . . .
H3 H 0.3782 0.2532 0.3841 0.037 Uiso 1 1 calc R . .
C4 C 0.5697(5) 0.4122(5) 0.4439(4) 0.0336(12) Uani 1 1 d . . .
H4 H 0.5845 0.4238 0.5199 0.040 Uiso 1 1 calc R . .
C5 C 0.6694(5) 0.4959(4) 0.4102(4) 0.0293(11) Uani 1 1 d . . .
H5 H 0.7519 0.5662 0.4631 0.035 Uiso 1 1 calc R . .
C6 C 0.6444(4) 0.4734(4) 0.2957(3) 0.0199(9) Uani 1 1 d . . .
C7 C 0.7485(5) 0.5517(4) 0.2467(4) 0.0219(9) Uani 1 1 d . . .
C8 C 0.7418(4) 0.8406(4) 0.1877(3) 0.0220(9) Uani 1 1 d . . .
C9 C 0.8737(4) 0.9395(4) 0.2822(4) 0.0219(9) Uani 1 1 d . . .
C10 C 0.8913(5) 1.0538(4) 0.3530(4) 0.0300(11) Uani 1 1 d . . .
H10 H 0.8194 1.0736 0.3437 0.036 Uiso 1 1 calc R . .
C11 C 1.0165(5) 1.1388(4) 0.4376(4) 0.0298(11) Uani 1 1 d . . .
H11 H 1.0310 1.2174 0.4855 0.036 Uiso 1 1 calc R . .
C12 C 1.1205(5) 1.1057(4) 0.4504(4) 0.0249(10) Uani 1 1 d . . .
H12 H 1.2057 1.1610 0.5076 0.030 Uiso 1 1 calc R . .
C13 C 1.0947(4) 0.9880(4) 0.3759(4) 0.0209(9) Uani 1 1 d . . .
C14 C 1.1957(5) 0.9381(4) 0.3811(4) 0.0231(10) Uani 1 1 d . . .
C15 C 1.4775(6) 1.0171(5) 0.2586(4) 0.0382(13) Uani 1 1 d . . .
H15 H 1.3933 0.9410 0.2384 0.046 Uiso 1 1 calc R . .
C16 C 1.5151(6) 1.0627(5) 0.1750(4) 0.0374(12) Uani 1 1 d . . .
H16 H 1.4552 1.0201 0.1011 0.045 Uiso 1 1 calc R . .
C17 C 1.6431(5) 1.1726(5) 0.2040(4) 0.0309(11) Uani 1 1 d . A .
C18 C 1.7265(6) 1.2355(5) 0.3147(5) 0.0361(12) Uani 1 1 d . . .
H18 H 1.8135 1.3092 0.3359 0.043 Uiso 1 1 calc R . .
C19 C 1.6792(5) 1.1874(5) 0.3942(4) 0.0312(11) Uani 1 1 d . . .
H19 H 1.7341 1.2329 0.4697 0.037 Uiso 1 1 calc R . .
C20 C 1.6904(7) 1.2229(6) 0.1154(5) 0.0453(15) Uani 1 1 d . . .
Gd1 Gd 0.48988(2) 0.331618(18) 0.009785(16) 0.01808(7) Uani 1 1 d . . .
Gd2 Gd 0.94200(2) 0.703983(18) 0.148313(16) 0.01711(7) Uani 1 1 d . . .
Mn1 Mn 1.5000 1.0000 0.5000 0.0219(2) Uani 1 2 d S . .
N1 N 0.5254(4) 0.3743(3) 0.2173(3) 0.0209(8) Uani 1 1 d . . .
N2 N 0.9727(4) 0.9061(3) 0.2931(3) 0.0205(8) Uani 1 1 d . . .
N3 N 1.5580(4) 1.0786(4) 0.3677(3) 0.0278(9) Uani 1 1 d . . .
O1 O 0.2087(4) 0.1033(4) 0.1784(3) 0.0593(12) Uani 1 1 d . . .
O2 O 0.2955(4) 0.1905(3) 0.0578(3) 0.0431(10) Uani 1 1 d . . .
O3 O 0.7184(3) 0.5092(3) 0.1384(2) 0.0211(6) Uani 1 1 d . . .
O4 O 0.8601(3) 0.6513(3) 0.3082(2) 0.0313(8) Uani 1 1 d . . .
O5 O 0.5703(3) 0.5016(3) -0.0769(2) 0.0231(7) Uani 1 1 d . . .
O6 O 0.6556(3) 0.3572(3) -0.1102(3) 0.0302(7) Uani 1 1 d . . .
O7 O 0.6585(4) 0.4655(3) -0.2391(3) 0.0352(8) Uani 1 1 d . . .
O8 O 0.8201(3) 0.5820(3) -0.0504(3) 0.0308(8) Uani 1 1 d . . .
O9 O 0.6421(3) 0.8611(3) 0.1666(3) 0.0336(8) Uani 1 1 d . . .
O10 O 0.7367(3) 0.7366(3) 0.1309(2) 0.0212(6) Uani 1 1 d . . .
O11 O 1.1592(3) 0.8318(3) 0.3044(3) 0.0290(7) Uani 1 1 d . . .
O12 O 1.3079(3) 1.0054(3) 0.4611(3) 0.0320(8) Uani 1 1 d . . .
O13 O 1.5984(4) 1.2176(3) 0.0417(3) 0.0339(8) Uani 1 1 d . . .
O14 O 1.831(2) 1.295(4) 0.141(3) 0.046(6) Uani 0.51(11) 1 d P A 1
O14' O 1.793(7) 1.230(10) 0.098(6) 0.078(17) Uani 0.49(11) 1 d P A 2
O1W O 0.0488(6) 0.5313(7) 0.4091(6) 0.142(3) Uani 1 1 d . . .
H1A H 0.0324 0.5632 0.3626 0.212 Uiso 1 1 d R . .
H1B H 0.1360 0.5543 0.4254 0.212 Uiso 1 1 d R . .
O2W O 0.8702(7) 0.6383(7) 0.6917(5) 0.147(3) Uani 1 1 d . . .
H2A H 0.8807 0.7097 0.7526 0.220 Uiso 1 1 d R . .
H2B H 0.8316 0.5721 0.7077 0.220 Uiso 1 1 d R . .
O4W O 1.0023(4) 0.5441(3) 0.1686(4) 0.0564(12) Uani 1 1 d . . .
H4A H 0.9261 0.4781 0.1599 0.085 Uiso 1 1 d R . .
H4B H 1.0647 0.5219 0.1627 0.085 Uiso 1 1 d R . .
O5W O 1.1301(4) 0.7103(5) 0.0672(3) 0.0573(12) Uani 1 1 d . . .
H5A H 1.1853 0.6806 0.0763 0.086 Uiso 1 1 d R . .
H5B H 1.1729 0.7755 0.0510 0.086 Uiso 1 1 d R . .
O6W O 0.9954(4) 0.8613(3) 0.0648(3) 0.0369(8) Uani 1 1 d . . .
H6A H 1.0515 0.9406 0.0817 0.055 Uiso 1 1 d R . .
H6B H 0.9157 0.8425 0.0247 0.055 Uiso 1 1 d R . .
O7W O 1.3866(4) 0.8002(3) 0.3712(3) 0.0383(8) Uani 1 1 d . . .
H7A H 1.3026 0.7801 0.3400 0.057 Uiso 1 1 d R . .
H7B H 1.4005 0.7401 0.3354 0.057 Uiso 1 1 d R . .
S1 S 0.67853(11) 0.47778(10) -0.12210(8) 0.0205(2) Uani 1 1 d . . .
O3W O 0.0627(13) 0.8944(12) 0.8728(10) 0.102(4) Uani 0.50 1 d P . .
H3A H 0.0698 0.8361 0.8898 0.153 Uiso 0.50 1 d PR . .
H3B H 0.1370 0.9654 0.9131 0.153 Uiso 0.50 1 d PR . .
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'
Mn Mn 0.3368 0.7283 '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'
S S 0.1246 0.1234 '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 C1 O2 126.8(5) . .
O1 C1 C2 118.3(4) . .
O2 C1 C2 114.9(4) . .
N1 C2 C3 122.3(4) . .
N1 C2 C1 114.3(4) . .
C3 C2 C1 123.4(4) . .
C4 C3 C2 119.2(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 118.7(4) . .
C4 C5 H5 120.7 . .
C6 C5 H5 120.7 . .
N1 C6 C5 122.3(4) . .
N1 C6 C7 113.6(4) . .
C5 C6 C7 124.1(4) . .
O4 C7 O3 121.5(4) . .
O4 C7 C6 121.6(4) . .
O3 C7 C6 116.9(4) . .
O9 C8 O10 122.2(4) . .
O9 C8 C9 120.5(4) . .
O10 C8 C9 117.3(4) . .
O9 C8 Gd1 60.2(2) . 2_665
O10 C8 Gd1 62.6(2) . 2_665
C9 C8 Gd1 172.5(3) . 2_665
N2 C9 C10 122.6(4) . .
N2 C9 C8 114.0(4) . .
C10 C9 C8 123.5(4) . .
C9 C10 C11 119.3(4) . .
C9 C10 H10 120.4 . .
C11 C10 H10 120.4 . .
C10 C11 C12 119.0(4) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C11 C12 C13 118.5(4) . .
C11 C12 H12 120.8 . .
C13 C12 H12 120.8 . .
N2 C13 C12 122.1(4) . .
N2 C13 C14 113.5(4) . .
C12 C13 C14 124.4(4) . .
O12 C14 O11 126.2(4) . .
O12 C14 C13 117.0(4) . .
O11 C14 C13 116.7(4) . .
N3 C15 C16 122.7(5) . .
N3 C15 H15 118.6 . .
C16 C15 H15 118.6 . .
C17 C16 C15 118.6(5) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C18 C17 C16 119.2(4) . .
C18 C17 C20 120.3(5) . .
C16 C17 C20 120.5(5) . .
C17 C18 C19 118.9(5) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
N3 C19 C18 123.1(5) . .
N3 C19 H19 118.4 . .
C18 C19 H19 118.4 . .
O14' C20 O13 120(2) . .
O13 C20 O14 126.7(8) . .
O14' C20 C17 118.9(10) . .
O13 C20 C17 117.3(5) . .
O14 C20 C17 114.1(10) . .
O13 Gd1 O2 87.10(13) 1_445 .
O13 Gd1 O5 151.34(11) 1_445 2_665
O2 Gd1 O5 89.29(12) . 2_665
O13 Gd1 O3 80.43(11) 1_445 .
O2 Gd1 O3 127.71(10) . .
O5 Gd1 O3 79.41(10) 2_665 .
O13 Gd1 O9 80.66(11) 1_445 2_665
O2 Gd1 O9 76.70(12) . 2_665
O5 Gd1 O9 125.99(10) 2_665 2_665
O3 Gd1 O9 147.94(10) . 2_665
O13 Gd1 O10 131.33(10) 1_445 2_665
O2 Gd1 O10 71.15(11) . 2_665
O5 Gd1 O10 73.43(9) 2_665 2_665
O3 Gd1 O10 146.88(9) . 2_665
O9 Gd1 O10 52.61(10) 2_665 2_665
O13 Gd1 N1 76.57(11) 1_445 .
O2 Gd1 N1 63.87(11) . .
O5 Gd1 N1 76.33(10) 2_665 .
O3 Gd1 N1 63.85(10) . .
O9 Gd1 N1 134.92(11) 2_665 .
O10 Gd1 N1 125.22(11) 2_665 .
O13 Gd1 O6 74.74(11) 1_445 .
O2 Gd1 O6 148.46(11) . .
O5 Gd1 O6 118.82(10) 2_665 .
O3 Gd1 O6 75.09(10) . .
O9 Gd1 O6 75.08(11) 2_665 .
O10 Gd1 O6 101.74(10) 2_665 .
N1 Gd1 O6 132.90(11) . .
O13 Gd1 O5 127.11(11) 1_445 .
O2 Gd1 O5 144.76(12) . .
O5 Gd1 O5 64.90(11) 2_665 .
O3 Gd1 O5 73.07(9) . .
O9 Gd1 O5 98.66(11) 2_665 .
O10 Gd1 O5 78.38(9) 2_665 .
N1 Gd1 O5 126.08(10) . .
O6 Gd1 O5 54.73(10) . .
O13 Gd1 C8 105.28(12) 1_445 2_665
O2 Gd1 C8 70.06(12) . 2_665
O5 Gd1 C8 100.12(11) 2_665 2_665
O3 Gd1 C8 162.05(11) . 2_665
O9 Gd1 C8 26.05(11) 2_665 2_665
O10 Gd1 C8 26.70(11) 2_665 2_665
N1 Gd1 C8 133.78(12) . 2_665
O6 Gd1 C8 89.83(11) . 2_665
O5 Gd1 C8 90.36(11) . 2_665
O8 Gd2 O6W 75.13(11) . .
O8 Gd2 O11 150.38(11) . .
O6W Gd2 O11 95.03(11) . .
O8 Gd2 O5W 76.88(12) . .
O6W Gd2 O5W 72.85(13) . .
O11 Gd2 O5W 73.52(13) . .
O8 Gd2 O4W 93.02(14) . .
O6W Gd2 O4W 141.56(13) . .
O11 Gd2 O4W 77.31(12) . .
O5W Gd2 O4W 68.84(14) . .
O8 Gd2 O10 79.15(10) . .
O6W Gd2 O10 75.53(11) . .
O11 Gd2 O10 126.11(10) . .
O5W Gd2 O10 144.18(11) . .
O4W Gd2 O10 138.95(11) . .
O8 Gd2 O4 126.41(10) . .
O6W Gd2 O4 142.59(11) . .
O11 Gd2 O4 78.01(10) . .
O5W Gd2 O4 136.52(12) . .
O4W Gd2 O4 73.35(13) . .
O10 Gd2 O4 79.30(10) . .
O8 Gd2 N2 134.95(11) . .
O6W Gd2 N2 72.13(11) . .
O11 Gd2 N2 63.26(11) . .
O5W Gd2 N2 120.27(14) . .
O4W Gd2 N2 131.59(13) . .
O10 Gd2 N2 63.38(10) . .
O4 Gd2 N2 71.99(11) . .
O8 Gd2 O3 74.95(9) . .
O6W Gd2 O3 135.89(11) . .
O11 Gd2 O3 125.97(10) . .
O5W Gd2 O3 129.27(13) . .
O4W Gd2 O3 71.48(11) . .
O10 Gd2 O3 67.55(9) . .
O4 Gd2 O3 51.48(9) . .
N2 Gd2 O3 109.51(10) . .
O12 Mn1 O12 180.000(1) 2_876 .
O12 Mn1 O7W 92.09(13) 2_876 .
O12 Mn1 O7W 87.91(13) . .
O12 Mn1 O7W 87.91(13) 2_876 2_876
O12 Mn1 O7W 92.09(13) . 2_876
O7W Mn1 O7W 180.00(15) . 2_876
O12 Mn1 N3 87.85(14) 2_876 2_876
O12 Mn1 N3 92.15(14) . 2_876
O7W Mn1 N3 88.93(13) . 2_876
O7W Mn1 N3 91.07(13) 2_876 2_876
O12 Mn1 N3 92.15(14) 2_876 .
O12 Mn1 N3 87.85(14) . .
O7W Mn1 N3 91.07(13) . .
O7W Mn1 N3 88.93(13) 2_876 .
N3 Mn1 N3 180.000(1) 2_876 .
C2 N1 C6 118.6(4) . .
C2 N1 Gd1 120.3(3) . .
C6 N1 Gd1 121.1(3) . .
C9 N2 C13 118.6(4) . .
C9 N2 Gd2 120.7(3) . .
C13 N2 Gd2 120.4(3) . .
C19 N3 C15 117.4(4) . .
C19 N3 Mn1 120.3(3) . .
C15 N3 Mn1 122.2(3) . .
C1 O2 Gd1 125.7(3) . .
C7 O3 Gd1 124.0(3) . .
C7 O3 Gd2 91.5(2) . .
Gd1 O3 Gd2 142.74(12) . .
C7 O4 Gd2 95.4(3) . .
S1 O5 Gd1 141.70(17) . 2_665
S1 O5 Gd1 99.04(15) . .
Gd1 O5 Gd1 115.10(11) 2_665 .
S1 O6 Gd1 101.29(16) . .
S1 O8 Gd2 137.67(19) . .
C8 O9 Gd1 93.8(2) . 2_665
C8 O10 Gd2 123.5(3) . .
C8 O10 Gd1 90.7(2) . 2_665
Gd2 O10 Gd1 141.62(12) . 2_665
C14 O11 Gd2 125.6(3) . .
C14 O12 Mn1 134.1(3) . .
C20 O13 Gd1 141.5(3) . 1_665
H1A O1W H1B 107.7 . .
H2A O2W H2B 107.6 . .
Gd2 O4W H4A 107.3 . .
Gd2 O4W H4B 141.9 . .
H4A O4W H4B 107.7 . .
Gd2 O5W H5A 131.2 . .
Gd2 O5W H5B 115.5 . .
H5A O5W H5B 107.7 . .
Gd2 O6W H6A 139.7 . .
Gd2 O6W H6B 104.7 . .
H6A O6W H6B 107.7 . .
Mn1 O7W H7A 109.7 . .
Mn1 O7W H7B 141.9 . .
H7A O7W H7B 107.7 . .
O7 S1 O8 111.09(19) . .
O7 S1 O6 111.9(2) . .
O8 S1 O6 109.40(19) . .
O7 S1 O5 111.21(19) . .
O8 S1 O5 109.42(18) . .
O6 S1 O5 103.59(18) . .
H3A O3W H3B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.227(6) .
C1 O2 1.273(6) .
C1 C2 1.521(7) .
C2 N1 1.328(6) .
C2 C3 1.379(6) .
C3 C4 1.378(7) .
C3 H3 0.9300 .
C4 C5 1.374(7) .
C4 H4 0.9300 .
C5 C6 1.387(6) .
C5 H5 0.9300 .
C6 N1 1.341(5) .
C6 C7 1.501(6) .
C7 O4 1.241(5) .
C7 O3 1.283(5) .
C8 O9 1.245(5) .
C8 O10 1.271(5) .
C8 C9 1.495(6) .
C9 N2 1.331(5) .
C9 C10 1.372(6) .
C10 C11 1.373(6) .
C10 H10 0.9300 .
C11 C12 1.382(6) .
C11 H11 0.9300 .
C12 C13 1.389(6) .
C12 H12 0.9300 .
C13 N2 1.339(5) .
C13 C14 1.496(6) .
C14 O12 1.249(5) .
C14 O11 1.260(5) .
C15 N3 1.346(6) .
C15 C16 1.389(7) .
C15 H15 0.9300 .
C16 C17 1.381(7) .
C16 H16 0.9300 .
C17 C18 1.371(7) .
C17 C20 1.505(7) .
C18 C19 1.383(7) .
C18 H18 0.9300 .
C19 N3 1.339(6) .
C19 H19 0.9300 .
C20 O14' 1.160(18) .
C20 O13 1.257(6) .
C20 O14 1.35(2) .
Gd1 O13 2.305(3) 1_445
Gd1 O2 2.409(3) .
Gd1 O5 2.421(3) 2_665
Gd1 O3 2.441(3) .
Gd1 O9 2.459(3) 2_665
Gd1 O10 2.511(3) 2_665
Gd1 N1 2.515(3) .
Gd1 O6 2.525(3) .
Gd1 O5 2.561(3) .
Gd1 C8 2.829(4) 2_665
Gd2 O8 2.401(3) .
Gd2 O6W 2.402(3) .
Gd2 O11 2.427(3) .
Gd2 O5W 2.428(4) .
Gd2 O4W 2.432(3) .
Gd2 O10 2.459(3) .
Gd2 O4 2.504(3) .
Gd2 N2 2.528(3) .
Gd2 O3 2.564(3) .
Mn1 O12 2.143(3) 2_876
Mn1 O12 2.143(3) .
Mn1 O7W 2.222(3) .
Mn1 O7W 2.222(3) 2_876
Mn1 N3 2.236(4) 2_876
Mn1 N3 2.236(4) .
O5 S1 1.500(3) .
O5 Gd1 2.421(3) 2_665
O6 S1 1.476(3) .
O7 S1 1.449(3) .
O8 S1 1.467(3) .
O9 Gd1 2.459(3) 2_665
O10 Gd1 2.511(3) 2_665
O13 Gd1 2.305(3) 1_665
O1W H1A 0.8500 .
O1W H1B 0.8500 .
O2W H2A 0.9561 .
O2W H2B 0.8526 .
O4W H4A 0.8501 .
O4W H4B 0.8501 .
O5W H5A 0.8501 .
O5W H5B 0.8501 .
O6W H6A 0.8500 .
O6W H6B 0.8500 .
O7W H7A 0.8500 .
O7W H7B 0.8500 .
O3W H3A 0.8501 .
O3W H3B 0.8500 .
