#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:17:52 +0100 (jue 28 de nov de 2019) $
#$Revision: 243863 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/24/7702431.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_7702431
loop_
_publ_author_name
'Benelli, Cristiano'
'Murrie, Mark'
'Parsons, Simon'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Synthesis, structural and magnetic characterisation of a new Mn--Gd
 pivalate: preparation from a pre-formed hexanuclear
 cluster †
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4125
_journal_paper_doi               10.1039/a907977g
_journal_year                    1999
_chemical_formula_moiety         '[Gd2Mn2(Htma)2(tma)8O2(MeOH)2]CH2Cl2'
_chemical_formula_sum            'C53 H102 Cl2 Gd2 Mn2 O24'
_chemical_formula_weight         1618.63
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.216(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.761(13)
_cell_length_b                   13.423(7)
_cell_length_c                   24.023(10)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    220
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     6972(6)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.475
_diffrn_measured_fraction_theta_max 0.475
_diffrn_measurement_method       Omega-theta
_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  0.2357
_diffrn_reflns_av_sigmaI/netI    0.2052
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6206
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        +/-5%
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.378
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_type   Difabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.206
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         4559
_refine_ls_number_restraints     664
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0767
_refine_ls_shift/su_max          0.152
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                2425
_reflns_number_total             4559
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907977g.txt
_cod_data_source_block           gdmm84
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_atom_sites_solution_primary' value 'Direct methods' was
changed to 'direct'.

data item '_atom_sites_solution_hydrogens' value 'geometric' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7702431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Gd1 Gd 0.21805(4) 0.30228(7) 0.11562(4) 0.0196(3) Uani 1 d U
Mn1 Mn 0.26670(11) 0.1508(2) 0.23866(11) 0.0186(7) Uani 1 d U
O1 O 0.2048(5) 0.2481(9) 0.2052(4) 0.020(2) Uani 1 d U
O1M O 0.1797(6) 0.3367(10) 0.0129(5) 0.036(3) Uani 1 d U
H1M1 H 0.2152 0.3503 0.0000 0.043 Uiso 0.50 calc PR
H1M2 H 0.1611 0.2757 -0.0064 0.043 Uiso 0.50 calc PR
C1M C 0.1343(13) 0.418(2) -0.0102(10) 0.085(10) Uani 1 d U
H1M3 H 0.1242 0.4211 -0.0520 0.128 Uiso 1 calc R
H1M4 H 0.1520 0.4804 0.0065 0.128 Uiso 1 calc R
H1M5 H 0.0975 0.4053 0.0001 0.128 Uiso 1 calc R
O1A O 0.1066(4) 0.2567(10) 0.0869(5) 0.034(3) Uani 1 d DU
O2A O 0.0920(4) 0.1988(11) 0.1677(4) 0.040(3) Uani 1 d DU
H2A H 0.1274 0.2120 0.1844 0.047 Uiso 1 d R
C1A C 0.0728(5) 0.2217(12) 0.1144(5) 0.031(4) Uani 1 d DU
C2A C 0.0070(5) 0.1895(10) 0.0807(5) 0.039(4) Uani 1 d DU
C3A C 0.0071(9) 0.0798(12) 0.0666(10) 0.091(9) Uani 1 d DU
H3A1 H 0.0330 0.0686 0.0424 0.137 Uiso 1 calc R
H3A2 H -0.0343 0.0585 0.0462 0.137 Uiso 1 calc R
H3A3 H 0.0228 0.0426 0.1023 0.137 Uiso 1 calc R
C4A C -0.0178(8) 0.2472(18) 0.0243(7) 0.100(10) Uani 1 d DU
H4A1 H 0.0081 0.2357 0.0001 0.151 Uiso 1 calc R
H4A2 H -0.0182 0.3170 0.0328 0.151 Uiso 1 calc R
H4A3 H -0.0592 0.2255 0.0039 0.151 Uiso 1 calc R
C5A C -0.0337(6) 0.2067(15) 0.1187(7) 0.055(6) Uani 1 d DU
H5A1 H -0.0177 0.1701 0.1546 0.083 Uiso 1 calc R
H5A2 H -0.0750 0.1845 0.0984 0.083 Uiso 1 calc R
H5A3 H -0.0344 0.2765 0.1273 0.083 Uiso 1 calc R
O1B O 0.1629(5) 0.4352(9) 0.2264(4) 0.032(3) Uani 1 d DU
O2B O 0.1576(5) 0.4369(9) 0.1327(4) 0.031(3) Uani 1 d DU
C1B C 0.1423(6) 0.4689(11) 0.1751(5) 0.028(4) Uani 1 d DU
C2B C 0.0907(5) 0.5468(9) 0.1626(5) 0.035(4) Uani 1 d DU
C3B C 0.0808(10) 0.5944(15) 0.1034(7) 0.082(8) Uani 1 d DU
H3B1 H 0.0687 0.5443 0.0735 0.122 Uiso 1 calc R
H3B2 H 0.1185 0.6253 0.1024 0.122 Uiso 1 calc R
H3B3 H 0.0488 0.6438 0.0967 0.122 Uiso 1 calc R
C4B C 0.0311(6) 0.4987(14) 0.1638(10) 0.071(7) Uani 1 d DU
H4B1 H 0.0371 0.4686 0.2014 0.107 Uiso 1 calc R
H4B2 H 0.0191 0.4485 0.1338 0.107 Uiso 1 calc R
H4B3 H -0.0007 0.5484 0.1568 0.107 Uiso 1 calc R
C5B C 0.1098(9) 0.6257(13) 0.2095(8) 0.076(8) Uani 1 d DU
H5B1 H 0.1159 0.5957 0.2472 0.114 Uiso 1 calc R
H5B2 H 0.0780 0.6754 0.2026 0.114 Uiso 1 calc R
H5B3 H 0.1477 0.6561 0.2087 0.114 Uiso 1 calc R
O1C O 0.2807(5) 0.4551(9) 0.1125(4) 0.032(2) Uani 1 d DU
O2C O 0.2818(5) 0.4080(8) 0.2008(4) 0.028(2) Uani 1 d DU
C1C C 0.2943(7) 0.4689(9) 0.1667(5) 0.030(3) Uani 1 d DU
C2C C 0.3306(5) 0.5619(9) 0.1942(5) 0.034(4) Uani 1 d DU
C3C C 0.3825(7) 0.5328(16) 0.2486(6) 0.068(7) Uani 1 d DU
H3C1 H 0.3657 0.4994 0.2755 0.101 Uiso 1 calc R
H3C2 H 0.4043 0.5914 0.2668 0.101 Uiso 1 calc R
H3C3 H 0.4106 0.4889 0.2379 0.101 Uiso 1 calc R
C4C C 0.3575(9) 0.6145(14) 0.1523(7) 0.070(7) Uani 1 d DU
H4C1 H 0.3855 0.5705 0.1417 0.105 Uiso 1 calc R
H4C2 H 0.3794 0.6729 0.1708 0.105 Uiso 1 calc R
H4C3 H 0.3248 0.6334 0.1178 0.105 Uiso 1 calc R
C5C C 0.2865(8) 0.6307(12) 0.2111(9) 0.060(6) Uani 1 d DU
H5C1 H 0.2695 0.5971 0.2379 0.090 Uiso 1 calc R
H5C2 H 0.2536 0.6495 0.1767 0.090 Uiso 1 calc R
H5C3 H 0.3083 0.6892 0.2296 0.090 Uiso 1 calc R
O1D O 0.3095(5) 0.2507(10) 0.0835(4) 0.031(2) Uani 1 d DU
O2D O 0.3135(4) 0.2126(9) 0.1738(4) 0.024(2) Uani 1 d DU
C1D C 0.3376(5) 0.2167(12) 0.1333(5) 0.028(3) Uani 1 d DU
C2D C 0.4039(5) 0.1789(10) 0.1469(5) 0.039(4) Uani 1 d DU
C3D C 0.4429(7) 0.2226(16) 0.2046(6) 0.070(8) Uani 1 d DU
H3D1 H 0.4249 0.2059 0.2347 0.105 Uiso 1 calc R
H3D2 H 0.4444 0.2937 0.2012 0.105 Uiso 1 calc R
H3D3 H 0.4840 0.1959 0.2147 0.105 Uiso 1 calc R
C4D C 0.4317(7) 0.2039(16) 0.0992(7) 0.060(6) Uani 1 d DU
H4D1 H 0.4065 0.1761 0.0628 0.090 Uiso 1 calc R
H4D2 H 0.4726 0.1765 0.1091 0.090 Uiso 1 calc R
H4D3 H 0.4337 0.2749 0.0955 0.090 Uiso 1 calc R
C5D C 0.4023(8) 0.0667(10) 0.1532(9) 0.053(6) Uani 1 d DU
H5D1 H 0.3848 0.0501 0.1835 0.080 Uiso 1 calc R
H5D2 H 0.4436 0.0408 0.1632 0.080 Uiso 1 calc R
H5D3 H 0.3775 0.0380 0.1168 0.080 Uiso 1 calc R
O1E O 0.2314(5) 0.0471(8) 0.1809(4) 0.029(3) Uani 1 d DU
O2E O 0.2045(5) 0.1293(7) 0.0972(4) 0.025(2) Uani 1 d DU
C1E C 0.2135(7) 0.0499(8) 0.1257(5) 0.022(3) Uani 1 d DU
C2E C 0.2007(5) -0.0501(8) 0.0936(4) 0.025(3) Uani 1 d DU
C3E C 0.1735(8) -0.0331(12) 0.0283(5) 0.040(5) Uani 1 d DU
H3E1 H 0.2014 0.0065 0.0148 0.060 Uiso 1 calc R
H3E2 H 0.1346 0.0009 0.0203 0.060 Uiso 1 calc R
H3E3 H 0.1671 -0.0961 0.0084 0.060 Uiso 1 calc R
C4E C 0.1563(8) -0.1119(13) 0.1144(7) 0.053(6) Uani 1 d DU
H4E1 H 0.1733 -0.1230 0.1558 0.079 Uiso 1 calc R
H4E2 H 0.1497 -0.1748 0.0943 0.079 Uiso 1 calc R
H4E3 H 0.1176 -0.0773 0.1062 0.079 Uiso 1 calc R
C5E C 0.2616(7) -0.1047(13) 0.1065(8) 0.059(6) Uani 1 d DU
H5E1 H 0.2785 -0.1156 0.1480 0.089 Uiso 1 calc R
H5E2 H 0.2899 -0.0655 0.0933 0.089 Uiso 1 calc R
H5E3 H 0.2549 -0.1676 0.0865 0.089 Uiso 1 calc R
C1S C 0.2500 0.584(4) 0.0000 0.104(12) Uani 1 d SU
H1S1 H 0.2343 0.5425 -0.0344 0.124 Uiso 1 d R
Cl1S Cl 0.1896(5) 0.6710(10) 0.0080(5) 0.155(5) Uani 1 d U
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'
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'
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 O2E 79.8(4) . .
O1 Gd1 O2B 80.4(4) . .
O2E Gd1 O2B 136.7(4) . .
O1 Gd1 O1M 152.1(4) . .
O2E Gd1 O1M 90.7(4) . .
O2B Gd1 O1M 89.2(4) . .
O1 Gd1 O1A 76.6(3) . .
O2E Gd1 O1A 69.2(4) . .
O2B Gd1 O1A 68.9(4) . .
O1M Gd1 O1A 75.5(4) . .
O1 Gd1 O2D 71.4(3) . .
O2E Gd1 O2D 70.8(4) . .
O2B Gd1 O2D 135.9(3) . .
O1M Gd1 O2D 130.1(4) . .
O1A Gd1 O2D 132.1(4) . .
O1 Gd1 O1C 120.7(4) . .
O2E Gd1 O1C 146.9(4) . .
O2B Gd1 O1C 75.5(4) . .
O1M Gd1 O1C 80.8(4) . .
O1A Gd1 O1C 137.0(4) . .
O2D Gd1 O1C 90.4(4) . .
O1 Gd1 O2C 69.1(3) . .
O2E Gd1 O2C 135.0(3) . .
O2B Gd1 O2C 69.7(4) . .
O1M Gd1 O2C 131.0(4) . .
O1A Gd1 O2C 129.5(4) . .
O2D Gd1 O2C 68.9(4) . .
O1C Gd1 O2C 51.8(3) . .
O1 Gd1 O1D 122.7(3) . .
O2E Gd1 O1D 75.3(4) . .
O2B Gd1 O1D 146.5(4) . .
O1M Gd1 O1D 79.0(4) . .
O1A Gd1 O1D 135.4(4) . .
O2D Gd1 O1D 51.9(2) . .
O1C Gd1 O1D 71.7(4) . .
O2C Gd1 O1D 94.7(4) . .
O1 Gd1 C1D 97.3(3) . .
O2E Gd1 C1D 72.3(4) . .
O2B Gd1 C1D 148.5(5) . .
O1M Gd1 C1D 104.7(4) . .
O1A Gd1 C1D 141.5(5) . .
O2D Gd1 C1D 26.1(2) . .
O1C Gd1 C1D 79.0(4) . .
O2C Gd1 C1D 80.1(4) . .
O1D Gd1 C1D 25.9(2) . .
O1 Gd1 C1C 94.8(4) . .
O2E Gd1 C1C 150.8(4) . .
O2B Gd1 C1C 68.8(5) . .
O1M Gd1 C1C 105.5(4) . .
O1A Gd1 C1C 137.7(5) . .
O2D Gd1 C1C 80.3(4) . .
O1C Gd1 C1C 25.9(2) . .
O2C Gd1 C1C 26.0(2) . .
O1D Gd1 C1C 84.1(4) . .
C1D Gd1 C1C 80.1(5) . .
O1 Gd1 Mn1 31.0(3) . 7
O2E Gd1 Mn1 109.5(3) . 7
O2B Gd1 Mn1 64.5(2) . 7
O1M Gd1 Mn1 153.7(3) . 7
O1A Gd1 Mn1 95.5(3) . 7
O2D Gd1 Mn1 74.2(2) . 7
O1C Gd1 Mn1 90.2(2) . 7
O2C Gd1 Mn1 39.9(2) . 7
O1D Gd1 Mn1 121.7(2) . 7
C1D Gd1 Mn1 97.6(3) . 7
C1C Gd1 Mn1 64.5(2) . 7
O1 Mn1 O1 81.4(5) 7 .
O1 Mn1 O1B 93.8(5) 7 7
O1 Mn1 O1B 172.9(5) . 7
O1 Mn1 O1E 176.0(5) 7 .
O1 Mn1 O1E 95.9(5) . .
O1B Mn1 O1E 89.1(5) 7 .
O1 Mn1 O2C 85.3(4) 7 7
O1 Mn1 O2C 93.8(4) . 7
O1B Mn1 O2C 91.0(5) 7 7
O1E Mn1 O2C 91.9(4) . 7
O1 Mn1 O2D 95.5(5) 7 .
O1 Mn1 O2D 84.5(4) . .
O1B Mn1 O2D 90.7(4) 7 .
O1E Mn1 O2D 87.2(4) . .
O2C Mn1 O2D 178.0(4) 7 .
O1 Mn1 Mn1 41.0(3) 7 7
O1 Mn1 Mn1 40.4(3) . 7
O1B Mn1 Mn1 134.6(4) 7 7
O1E Mn1 Mn1 136.2(4) . 7
O2C Mn1 Mn1 89.4(3) 7 7
O2D Mn1 Mn1 90.0(3) . 7
O1 Mn1 Gd1 40.6(3) 7 7
O1 Mn1 Gd1 97.4(3) . 7
O1B Mn1 Gd1 82.1(3) 7 7
O1E Mn1 Gd1 137.4(3) . 7
O2C Mn1 Gd1 47.0(3) 7 7
O2D Mn1 Gd1 134.2(3) . 7
Mn1 Mn1 Gd1 65.68(9) 7 7
O1 Mn1 Gd1 97.7(4) 7 .
O1 Mn1 Gd1 40.7(3) . .
O1B Mn1 Gd1 135.8(3) 7 .
O1E Mn1 Gd1 82.0(3) . .
O2C Mn1 Gd1 132.2(3) 7 .
O2D Mn1 Gd1 45.9(2) . .
Mn1 Mn1 Gd1 65.47(10) 7 .
Gd1 Mn1 Gd1 131.14(8) 7 .
Mn1 O1 Mn1 98.6(5) 7 .
Mn1 O1 Gd1 108.4(5) 7 .
Mn1 O1 Gd1 107.8(5) . .
C1M O1M Gd1 120.9(12) . .
C1A O1A Gd1 133.5(8) . .
O1A C1A O2A 123.7(10) . .
O1A C1A C2A 119.4(9) . .
O2A C1A C2A 116.2(9) . .
C5A C2A C4A 109.7(9) . .
C5A C2A C3A 109.3(9) . .
C4A C2A C3A 108.9(9) . .
C5A C2A C1A 108.9(9) . .
C4A C2A C1A 111.1(9) . .
C3A C2A C1A 108.9(10) . .
C1B O1B Mn1 129.9(9) . 7
C1B O2B Gd1 136.3(8) . .
O2B C1B O1B 124.1(10) . .
O2B C1B C2B 117.8(9) . .
O1B C1B C2B 117.8(9) . .
C3B C2B C5B 109.3(9) . .
C3B C2B C4B 109.1(9) . .
C5B C2B C4B 109.7(9) . .
C3B C2B C1B 110.8(9) . .
C5B C2B C1B 108.0(9) . .
C4B C2B C1B 110.1(9) . .
C1C O1C Gd1 92.8(7) . .
C1C O2C Mn1 156.9(11) . 7
C1C O2C Gd1 91.5(7) . .
Mn1 O2C Gd1 93.1(3) 7 .
O1C C1C O2C 123.4(11) . .
O1C C1C C2C 119.7(9) . .
O2C C1C C2C 116.8(9) . .
O1C C1C Gd1 61.3(7) . .
O2C C1C Gd1 62.5(6) . .
C2C C1C Gd1 175.6(10) . .
C4C C2C C5C 109.7(9) . .
C4C C2C C3C 109.0(9) . .
C5C C2C C3C 109.4(9) . .
C4C C2C C1C 111.7(9) . .
C5C C2C C1C 107.6(9) . .
C3C C2C C1C 109.4(9) . .
C1D O1D Gd1 91.8(7) . .
C1D O2D Mn1 161.0(12) . .
C1D O2D Gd1 93.4(7) . .
Mn1 O2D Gd1 92.7(3) . .
O1D C1D O2D 122.6(10) . .
O1D C1D C2D 120.1(9) . .
O2D C1D C2D 117.4(9) . .
O1D C1D Gd1 62.2(6) . .
O2D C1D Gd1 60.5(6) . .
C2D C1D Gd1 174.5(9) . .
C4D C2D C3D 110.2(9) . .
C4D C2D C5D 108.9(9) . .
C3D C2D C5D 108.7(9) . .
C4D C2D C1D 112.6(9) . .
C3D C2D C1D 109.0(9) . .
C5D C2D C1D 107.4(9) . .
C1E O1E Mn1 130.7(9) . .
C1E O2E Gd1 138.3(8) . .
O2E C1E O1E 123.0(10) . .
O2E C1E C2E 120.0(9) . .
O1E C1E C2E 116.9(9) . .
C3E C2E C4E 109.0(8) . .
C3E C2E C5E 109.8(8) . .
C4E C2E C5E 109.3(9) . .
C3E C2E C1E 110.1(9) . .
C4E C2E C1E 111.0(9) . .
C5E C2E C1E 107.7(9) . .
Cl1S C1S Cl1S 102(3) 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.379(11) .
Gd1 O2E 2.365(10) .
Gd1 O2B 2.382(11) .
Gd1 O1M 2.392(11) .
Gd1 O1A 2.489(9) .
Gd1 O2D 2.494(10) .
Gd1 O1C 2.513(11) .
Gd1 O2C 2.540(10) .
Gd1 O1D 2.532(11) .
Gd1 C1D 2.860(11) .
Gd1 C1C 2.862(11) .
Gd1 Mn1 3.466(3) 7
Mn1 O1 1.880(11) 7
Mn1 O1 1.905(11) .
Mn1 O1B 1.940(10) 7
Mn1 O1E 1.951(10) .
Mn1 O2C 2.226(10) 7
Mn1 O2D 2.301(10) .
Mn1 Mn1 2.869(5) 7
Mn1 Gd1 3.466(3) 7
O1 Mn1 1.880(11) 7
O1M C1M 1.49(3) .
O1A C1A 1.250(10) .
O2A C1A 1.256(10) .
C1A C2A 1.526(12) .
C2A C5A 1.507(8) .
C2A C4A 1.510(8) .
C2A C3A 1.512(8) .
O1B C1B 1.257(10) .
O1B Mn1 1.940(10) 7
O2B C1B 1.252(10) .
C1B C2B 1.530(12) .
C2B C3B 1.510(8) .
C2B C5B 1.509(8) .
C2B C4B 1.511(8) .
O1C C1C 1.253(10) .
O2C C1C 1.254(10) .
O2C Mn1 2.226(10) 7
C1C C2C 1.528(12) .
C2C C4C 1.508(8) .
C2C C5C 1.510(8) .
C2C C3C 1.513(8) .
O1D C1D 1.252(10) .
O2D C1D 1.258(10) .
C1D C2D 1.527(12) .
C2D C4D 1.509(8) .
C2D C3D 1.511(8) .
C2D C5D 1.516(8) .
O1E C1E 1.262(10) .
O2E C1E 1.249(10) .
C1E C2E 1.529(12) .
C2E C3E 1.512(8) .
C2E C4E 1.509(8) .
C2E C5E 1.511(8) .
C1S Cl1S 1.86(3) 2
C1S Cl1S 1.86(3) .
