#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:36:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179253 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/73/4317346.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_4317346
loop_
_publ_author_name
'Mengyuan Li'
'Yanhua Lan'
'Ayuk M. Ako'
'Wolfgang Wernsdorfer'
'Christopher E. Anson'
'Gernot Buth'
'Annie K. Powell'
'Zheming Wang'
'Song Gao'
_publ_section_title
;
 A Family of 3d-4f Octa-Nuclear [MnIII4LnIII4] Wheels (Ln = Sm, Gd, Tb,
 Dy, Ho, Er, and Y): Synthesis, Structure, and Magnetism
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11587
_journal_page_last               11594
_journal_paper_doi               10.1021/ic101754g
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C68 H140 Gd4 Mn4 N4 O40'
_chemical_formula_weight         2502.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 126.379(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.1279(15)
_cell_length_b                   8.7486(3)
_cell_length_c                   33.6560(12)
_cell_measurement_reflns_used    12314
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      1.82
_cell_volume                     9512.7(6)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1131
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            27714
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.93
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    4.582
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            pinkish-brown
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5008
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         4.288
_refine_diff_density_min         -2.284
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         9496
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0658
_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)+(0.1346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1949
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                7945
_reflns_number_total             9496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101754g_si_001_2.cif
_cod_data_source_block           2Gd-CCDC-752002
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4317346
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.121876(9) 0.08901(5) 0.320759(12) 0.03295(16) Uani 1 1 d . . .
Gd2 Gd 0.016401(10) 0.32219(5) 0.379314(12) 0.03352(16) Uani 1 1 d . . .
Mn1 Mn 0.08871(3) 0.21244(14) 0.20708(4) 0.0321(3) Uani 1 1 d . . .
Mn2 Mn 0.11037(3) 0.19974(14) 0.41388(4) 0.0326(3) Uani 1 1 d . . .
N1 N 0.13999(19) 0.3749(9) 0.2187(2) 0.0396(15) Uani 1 1 d . . .
C1 C 0.1171(2) 0.5039(11) 0.1846(3) 0.0429(19) Uani 1 1 d . . .
H1A H 0.1304 0.5340 0.1687 0.051 Uiso 1 1 calc R . .
H1B H 0.1179 0.5928 0.2034 0.051 Uiso 1 1 calc R . .
C2 C 0.0726(2) 0.4595(12) 0.1454(3) 0.0440(19) Uani 1 1 d . . .
H2A H 0.0562 0.5523 0.1278 0.053 Uiso 1 1 calc R . .
H2B H 0.0712 0.3910 0.1211 0.053 Uiso 1 1 calc R . .
O1 O 0.05537(14) 0.3845(6) 0.16670(18) 0.0316(11) Uani 1 1 d . . .
C3 C 0.1615(2) 0.4193(11) 0.2708(3) 0.042(2) Uani 1 1 d . . .
H3A H 0.1765 0.5167 0.2774 0.050 Uiso 1 1 calc R . .
H3B H 0.1819 0.3398 0.2927 0.050 Uiso 1 1 calc R . .
C4 C 0.1299(2) 0.4379(10) 0.2815(3) 0.0390(18) Uani 1 1 d . . .
H4A H 0.1442 0.4609 0.3170 0.047 Uiso 1 1 calc R . .
H4B H 0.1112 0.5241 0.2621 0.047 Uiso 1 1 calc R . .
O2 O 0.10653(15) 0.3004(6) 0.26899(19) 0.0370(12) Uani 1 1 d . . .
C5 C 0.1664(2) 0.2884(12) 0.2090(3) 0.045(2) Uani 1 1 d . . .
H5A H 0.1493 0.2619 0.1735 0.054 Uiso 1 1 calc R . .
H5B H 0.1746 0.1913 0.2277 0.054 Uiso 1 1 calc R . .
C6 C 0.2055(3) 0.3684(13) 0.2220(4) 0.052(2) Uani 1 1 d . . .
H6A H 0.1980 0.4671 0.2043 0.062 Uiso 1 1 calc R . .
H6B H 0.2239 0.3901 0.2579 0.062 Uiso 1 1 calc R . .
C7 C 0.2284(3) 0.2710(18) 0.2084(5) 0.074(3) Uani 1 1 d . . .
H7A H 0.2112 0.2596 0.1721 0.089 Uiso 1 1 calc R . .
H7B H 0.2328 0.1680 0.2229 0.089 Uiso 1 1 calc R . .
C8 C 0.2703(4) 0.338(2) 0.2263(6) 0.092(5) Uani 1 1 d . . .
H8A H 0.2836 0.2719 0.2161 0.139 Uiso 1 1 calc R . .
H8B H 0.2880 0.3463 0.2624 0.139 Uiso 1 1 calc R . .
H8C H 0.2662 0.4402 0.2119 0.139 Uiso 1 1 calc R . .
N2 N 0.13636(19) 0.0352(9) 0.4815(2) 0.0437(16) Uani 1 1 d . . .
C9 C 0.1569(3) -0.0857(13) 0.4729(4) 0.059(3) Uani 1 1 d . . .
H9A H 0.1849 -0.1019 0.5038 0.071 Uiso 1 1 calc R . .
H9B H 0.1412 -0.1820 0.4654 0.071 Uiso 1 1 calc R . .
C10 C 0.1607(4) -0.0566(17) 0.4338(4) 0.079(4) Uani 1 1 d . . .
H10A H 0.1866 0.0011 0.4474 0.095 Uiso 1 1 calc R . .
H10B H 0.1630 -0.1554 0.4213 0.095 Uiso 1 1 calc R . .
O3 O 0.12708(14) 0.0271(7) 0.39379(18) 0.0355(12) Uani 1 1 d . . .
C11 C 0.0978(3) -0.0182(12) 0.4732(3) 0.048(2) Uani 1 1 d . . .
H11A H 0.0895 0.0544 0.4885 0.058 Uiso 1 1 calc R . .
H11B H 0.1025 -0.1193 0.4890 0.058 Uiso 1 1 calc R . .
C12 C 0.0633(2) -0.0305(11) 0.4179(3) 0.0434(19) Uani 1 1 d . . .
H12A H 0.0700 -0.1124 0.4034 0.052 Uiso 1 1 calc R . .
H12B H 0.0370 -0.0573 0.4125 0.052 Uiso 1 1 calc R . .
O4 O 0.05893(15) 0.1107(7) 0.3945(2) 0.0410(13) Uani 1 1 d . . .
C13 C 0.1645(3) 0.1168(14) 0.5291(3) 0.061(3) Uani 1 1 d . . .
H13A H 0.1498 0.2070 0.5294 0.073 Uiso 1 1 calc R . .
H13B H 0.1886 0.1545 0.5309 0.073 Uiso 1 1 calc R . .
C14 C 0.1800(4) 0.0222(18) 0.5744(4) 0.079(4) Uani 1 1 d . . .
H14A H 0.1926 -0.0729 0.5730 0.095 Uiso 1 1 calc R . .
H14B H 0.1563 -0.0068 0.5747 0.095 Uiso 1 1 calc R . .
C15 C 0.2126(5) 0.110(2) 0.6229(4) 0.096(5) Uani 1 1 d . . .
H15A H 0.2281 0.0363 0.6504 0.115 Uiso 1 1 calc R . .
H15B H 0.2325 0.1616 0.6191 0.115 Uiso 1 1 calc R . .
C16 C 0.1930(7) 0.225(3) 0.6351(6) 0.138(8) Uani 1 1 d . . .
H16A H 0.2144 0.2789 0.6655 0.208 Uiso 1 1 calc R . .
H16B H 0.1739 0.1745 0.6399 0.208 Uiso 1 1 calc R . .
H16C H 0.1777 0.2992 0.6080 0.208 Uiso 1 1 calc R . .
O5 O 0.02894(14) 0.1465(7) 0.18994(18) 0.0360(12) Uani 1 1 d . . .
C17 C 0.0223(2) 0.0733(9) 0.2175(3) 0.0363(17) Uani 1 1 d . . .
H17 H -0.0053 0.0428 0.2036 0.044 Uiso 1 1 calc R . .
O6 O 0.04937(15) 0.0394(7) 0.26121(18) 0.0360(12) Uani 1 1 d . . .
O7 O 0.08416(14) 0.2666(7) 0.33797(18) 0.0345(11) Uani 1 1 d . . .
C18 C 0.0505(2) 0.3396(9) 0.3079(3) 0.0318(15) Uani 1 1 d . . .
H18 H 0.0445 0.3679 0.2770 0.038 Uiso 1 1 calc R . .
O8 O 0.02517(15) 0.3764(7) 0.31589(19) 0.0358(12) Uani 1 1 d . . .
O9 O 0.11996(15) 0.0431(7) 0.2495(2) 0.0374(12) Uani 1 1 d . . .
C19 C 0.1231(3) -0.0982(10) 0.2327(3) 0.0430(19) Uani 1 1 d . . .
H19A H 0.0957 -0.1460 0.2119 0.064 Uiso 1 1 calc R . .
H19B H 0.1420 -0.1645 0.2609 0.064 Uiso 1 1 calc R . .
H19C H 0.1339 -0.0833 0.2133 0.064 Uiso 1 1 calc R . .
O10 O 0.08950(15) 0.3700(7) 0.42854(19) 0.0367(12) Uani 1 1 d . . .
C20 C 0.1099(2) 0.5099(11) 0.4461(3) 0.046(2) Uani 1 1 d . . .
H20A H 0.1333 0.4998 0.4810 0.068 Uiso 1 1 calc R . .
H20B H 0.0907 0.5873 0.4426 0.068 Uiso 1 1 calc R . .
H20C H 0.1201 0.5409 0.4271 0.068 Uiso 1 1 calc R . .
O11 O 0.17120(15) 0.2654(7) 0.3812(2) 0.0424(13) Uani 1 1 d . . .
O12 O 0.16281(15) 0.3057(7) 0.4404(2) 0.0407(13) Uani 1 1 d . . .
C21 C 0.1818(2) 0.3228(10) 0.4207(3) 0.0400(19) Uani 1 1 d . . .
C22 C 0.2199(3) 0.4254(14) 0.4479(4) 0.062(3) Uani 1 1 d . . .
H22A H 0.2448 0.3595 0.4663 0.075 Uiso 1 1 calc R . .
H22B H 0.2207 0.4826 0.4231 0.075 Uiso 1 1 calc R . .
C23 C 0.2227(3) 0.5351(16) 0.4823(6) 0.086(5) Uani 1 1 d . . .
H23A H 0.2485 0.5931 0.4983 0.129 Uiso 1 1 calc R . .
H23B H 0.2223 0.4805 0.5075 0.129 Uiso 1 1 calc R . .
H23C H 0.1991 0.6054 0.4644 0.129 Uiso 1 1 calc R . .
O13 O -0.00993(16) 0.1423(8) 0.4071(2) 0.0440(14) Uani 1 1 d . . .
O14 O -0.07836(16) 0.1036(7) 0.3504(2) 0.0408(13) Uani 1 1 d . . .
C24 C -0.0436(2) 0.0856(11) 0.3933(3) 0.0426(19) Uani 1 1 d . . .
C25 C -0.0446(3) -0.0136(15) 0.4294(3) 0.060(3) Uani 1 1 d . . .
H25A H -0.0236 -0.0951 0.4410 0.072 Uiso 1 1 calc R . .
H25B H -0.0360 0.0498 0.4584 0.072 Uiso 1 1 calc R . .
C26 C -0.0838(5) -0.085(2) 0.4115(5) 0.108(6) Uani 1 1 d . . .
H26A H -0.0806 -0.1459 0.4381 0.162 Uiso 1 1 calc R . .
H26B H -0.0923 -0.1525 0.3836 0.162 Uiso 1 1 calc R . .
H26C H -0.1048 -0.0065 0.4008 0.162 Uiso 1 1 calc R . .
O15 O 0.18687(16) -0.0239(8) 0.3568(2) 0.0484(15) Uani 1 1 d . . .
O16 O 0.1864(2) -0.2789(10) 0.3599(3) 0.071(2) Uani 1 1 d . . .
C27 C 0.2043(3) -0.1527(14) 0.3687(3) 0.054(3) Uani 1 1 d . . .
C28 C 0.2491(4) -0.163(2) 0.3967(6) 0.094(5) Uani 1 1 d . . .
H28A H 0.2558 -0.2366 0.3802 0.113 Uiso 1 1 calc R . .
H28B H 0.2605 -0.2033 0.4299 0.113 Uiso 1 1 calc R . .
C29 C 0.2696(5) -0.016(3) 0.4022(9) 0.156(10) Uani 1 1 d . . .
H29A H 0.2996 -0.0320 0.4215 0.234 Uiso 1 1 calc R . .
H29B H 0.2637 0.0575 0.4193 0.234 Uiso 1 1 calc R . .
H29C H 0.2592 0.0238 0.3696 0.234 Uiso 1 1 calc R . .
O17 O 0.02793(19) 0.4323(8) 0.4495(2) 0.0484(15) Uani 1 1 d . . .
O18 O 0.0237(2) 0.6852(9) 0.4483(3) 0.0633(19) Uani 1 1 d . . .
C30 C 0.0335(3) 0.5599(14) 0.4697(4) 0.053(2) Uani 1 1 d . . .
C31 C 0.0542(4) 0.5574(17) 0.5245(4) 0.069(3) Uani 1 1 d . . .
H31A H 0.0430 0.6412 0.5331 0.083 Uiso 1 1 calc R . .
H31B H 0.0480 0.4594 0.5335 0.083 Uiso 1 1 calc R . .
C32 C 0.0994(5) 0.575(4) 0.5527(5) 0.200(18) Uani 1 1 d . . .
H32A H 0.1120 0.5747 0.5881 0.300 Uiso 1 1 calc R . .
H32B H 0.1056 0.6720 0.5438 0.300 Uiso 1 1 calc R . .
H32C H 0.1106 0.4903 0.5449 0.300 Uiso 1 1 calc R . .
O19 O 0.11112(19) -0.1854(7) 0.3150(2) 0.0451(14) Uani 1 1 d D . .
H19 H 0.1383(16) -0.218(12) 0.331(4) 0.054 Uiso 1 1 d D . .
C33 C 0.0832(3) -0.2733(12) 0.3190(4) 0.054(2) Uani 1 1 d . . .
H33A H 0.0864 -0.3820 0.3149 0.082 Uiso 1 1 calc R . .
H33B H 0.0547 -0.2414 0.2933 0.082 Uiso 1 1 calc R . .
H33C H 0.0894 -0.2570 0.3516 0.082 Uiso 1 1 calc R . .
O20 O 0.01389(17) 0.5980(7) 0.3685(2) 0.0420(13) Uani 1 1 d D . .
H20 H 0.015(3) 0.634(12) 0.395(3) 0.050 Uiso 1 1 d D . .
C34 C -0.0117(3) 0.6838(12) 0.3239(4) 0.053(2) Uani 1 1 d . . .
H34A H -0.0056 0.7929 0.3312 0.079 Uiso 1 1 calc R . .
H34B H -0.0409 0.6652 0.3096 0.079 Uiso 1 1 calc R . .
H34C H -0.0062 0.6520 0.3004 0.079 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3566 0.9084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1078 4.7884 '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
_geom_angle_publ_flag
O15 Gd1 O2 115.8(2) . . ?
O15 Gd1 O11 74.0(2) . . ?
O2 Gd1 O11 81.00(19) . . ?
O15 Gd1 O9 79.1(2) . . ?
O2 Gd1 O9 63.3(2) . . ?
O11 Gd1 O9 118.9(2) . . ?
O15 Gd1 O6 141.4(2) . . ?
O2 Gd1 O6 82.46(19) . . ?
O11 Gd1 O6 144.4(2) . . ?
O9 Gd1 O6 80.21(17) . . ?
O15 Gd1 O3 88.91(19) . . ?
O2 Gd1 O3 139.4(2) . . ?
O11 Gd1 O3 75.39(19) . . ?
O9 Gd1 O3 157.1(2) . . ?
O6 Gd1 O3 98.06(17) . . ?
O15 Gd1 O19 73.5(2) . . ?
O2 Gd1 O19 139.6(2) . . ?
O11 Gd1 O19 136.7(2) . . ?
O9 Gd1 O19 81.7(2) . . ?
O6 Gd1 O19 71.6(2) . . ?
O3 Gd1 O19 76.2(2) . . ?
O15 Gd1 O7 142.52(19) . . ?
O2 Gd1 O7 75.62(19) . . ?
O11 Gd1 O7 72.87(18) . . ?
O9 Gd1 O7 133.10(18) . . ?
O6 Gd1 O7 72.60(17) . . ?
O3 Gd1 O7 66.10(18) . . ?
O19 Gd1 O7 122.5(2) . . ?
O17 Gd2 O4 115.0(2) . . ?
O17 Gd2 O13 75.0(2) . . ?
O4 Gd2 O13 80.2(2) . . ?
O17 Gd2 O1 90.05(19) . 2 ?
O4 Gd2 O1 139.40(18) . 2 ?
O13 Gd2 O1 76.09(19) . 2 ?
O17 Gd2 O10 78.6(2) . . ?
O4 Gd2 O10 63.64(19) . . ?
O13 Gd2 O10 119.39(18) . . ?
O1 Gd2 O10 156.7(2) 2 . ?
O17 Gd2 O8 140.6(2) . . ?
O4 Gd2 O8 83.0(2) . . ?
O13 Gd2 O8 144.4(2) . . ?
O1 Gd2 O8 97.72(17) 2 . ?
O10 Gd2 O8 79.41(17) . . ?
O17 Gd2 O20 73.0(2) . . ?
O4 Gd2 O20 140.4(2) . . ?
O13 Gd2 O20 136.7(2) . . ?
O1 Gd2 O20 75.48(19) 2 . ?
O10 Gd2 O20 81.7(2) . . ?
O8 Gd2 O20 71.8(2) . . ?
O17 Gd2 O5 143.9(2) . 2 ?
O4 Gd2 O5 75.45(18) . 2 ?
O13 Gd2 O5 73.00(19) . 2 ?
O1 Gd2 O5 66.38(17) 2 2 ?
O10 Gd2 O5 132.53(19) . 2 ?
O8 Gd2 O5 72.46(19) . 2 ?
O20 Gd2 O5 122.36(19) . 2 ?
O2 Mn1 O9 81.0(2) . . ?
O2 Mn1 O1 96.2(2) . . ?
O9 Mn1 O1 176.0(2) . . ?
O2 Mn1 O14 171.1(2) . 2 ?
O9 Mn1 O14 91.2(2) . 2 ?
O1 Mn1 O14 91.8(2) . 2 ?
O2 Mn1 O5 92.1(2) . . ?
O9 Mn1 O5 97.1(2) . . ?
O1 Mn1 O5 80.0(2) . . ?
O14 Mn1 O5 93.1(2) 2 . ?
O2 Mn1 N1 81.4(2) . . ?
O9 Mn1 N1 102.9(2) . . ?
O1 Mn1 N1 79.5(2) . . ?
O14 Mn1 N1 96.3(2) 2 . ?
O5 Mn1 N1 157.7(2) . . ?
O10 Mn2 O4 81.8(2) . . ?
O10 Mn2 O3 175.3(2) . . ?
O4 Mn2 O3 95.2(2) . . ?
O10 Mn2 O12 91.7(2) . . ?
O4 Mn2 O12 172.3(3) . . ?
O3 Mn2 O12 91.6(2) . . ?
O10 Mn2 O7 96.4(2) . . ?
O4 Mn2 O7 92.0(2) . . ?
O3 Mn2 O7 80.0(2) . . ?
O12 Mn2 O7 92.8(2) . . ?
O10 Mn2 N2 103.8(3) . . ?
O4 Mn2 N2 81.4(2) . . ?
O3 Mn2 N2 79.2(3) . . ?
O12 Mn2 N2 96.2(2) . . ?
O7 Mn2 N2 157.6(3) . . ?
C3 N1 C1 112.2(7) . . ?
C3 N1 C5 113.9(6) . . ?
C1 N1 C5 114.5(7) . . ?
C3 N1 Mn1 101.2(5) . . ?
C1 N1 Mn1 104.7(4) . . ?
C5 N1 Mn1 109.0(6) . . ?
N1 C1 C2 110.5(7) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
O1 C2 C1 110.9(7) . . ?
O1 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
O1 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 O1 Mn1 112.0(4) . . ?
C2 O1 Gd2 122.7(4) . 2 ?
Mn1 O1 Gd2 110.1(2) . 2 ?
N1 C3 C4 109.3(6) . . ?
N1 C3 H3A 109.8 . . ?
C4 C3 H3A 109.8 . . ?
N1 C3 H3B 109.8 . . ?
C4 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
O2 C4 C3 109.5(7) . . ?
O2 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
O2 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
C4 O2 Mn1 114.6(5) . . ?
C4 O2 Gd1 127.2(4) . . ?
Mn1 O2 Gd1 104.7(2) . . ?
N1 C5 C6 116.7(8) . . ?
N1 C5 H5A 108.1 . . ?
C6 C5 H5A 108.1 . . ?
N1 C5 H5B 108.1 . . ?
C6 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
C7 C6 C5 111.2(9) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C6 C7 C8 112.8(11) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 N2 C11 112.5(8) . . ?
C9 N2 C13 113.7(8) . . ?
C11 N2 C13 113.4(8) . . ?
C9 N2 Mn2 103.2(5) . . ?
C11 N2 Mn2 101.4(5) . . ?
C13 N2 Mn2 111.5(6) . . ?
C10 C9 N2 115.5(8) . . ?
C10 C9 H9A 108.4 . . ?
N2 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
N2 C9 H9B 108.4 . . ?
H9A C9 H9B 107.5 . . ?
O3 C10 C9 113.7(9) . . ?
O3 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
O3 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C10 O3 Mn2 113.8(6) . . ?
C10 O3 Gd1 122.9(6) . . ?
Mn2 O3 Gd1 110.1(2) . . ?
N2 C11 C12 110.1(7) . . ?
N2 C11 H11A 109.6 . . ?
C12 C11 H11A 109.6 . . ?
N2 C11 H11B 109.6 . . ?
C12 C11 H11B 109.6 . . ?
H11A C11 H11B 108.2 . . ?
O4 C12 C11 109.8(7) . . ?
O4 C12 H12A 109.7 . . ?
C11 C12 H12A 109.7 . . ?
O4 C12 H12B 109.7 . . ?
C11 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
C12 O4 Mn2 114.2(4) . . ?
C12 O4 Gd2 129.7(5) . . ?
Mn2 O4 Gd2 104.4(3) . . ?
N2 C13 C14 114.9(10) . . ?
N2 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 112.0(12) . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 111.9(14) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O5 Mn1 127.5(4) . . ?
C17 O5 Gd2 130.1(4) . 2 ?
Mn1 O5 Gd2 99.4(2) . 2 ?
O6 C17 O5 124.6(7) . . ?
O6 C17 H17 117.7 . . ?
O5 C17 H17 117.7 . . ?
C17 O6 Gd1 136.3(5) . . ?
C18 O7 Mn2 127.6(5) . . ?
C18 O7 Gd1 129.4(5) . . ?
Mn2 O7 Gd1 99.7(2) . . ?
O8 C18 O7 125.0(7) . . ?
O8 C18 H18 117.5 . . ?
O7 C18 H18 117.5 . . ?
C18 O8 Gd2 135.4(5) . . ?
C19 O9 Mn1 124.0(5) . . ?
C19 O9 Gd1 126.8(5) . . ?
Mn1 O9 Gd1 103.6(2) . . ?
O9 C19 H19A 109.5 . . ?
O9 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O9 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 O10 Mn2 123.8(5) . . ?
C20 O10 Gd2 128.0(5) . . ?
Mn2 O10 Gd2 103.3(2) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C21 O11 Gd1 139.8(5) . . ?
C21 O12 Mn2 128.6(5) . . ?
O11 C21 O12 125.4(7) . . ?
O11 C21 C22 117.8(8) . . ?
O12 C21 C22 116.8(8) . . ?
C23 C22 C21 116.1(9) . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 O13 Gd2 139.2(5) . . ?
C24 O14 Mn1 128.1(5) . 2 ?
O13 C24 O14 125.7(8) . . ?
O13 C24 C25 118.1(7) . . ?
O14 C24 C25 116.2(7) . . ?
C26 C25 C24 117.0(8) . . ?
C26 C25 H25A 108.0 . . ?
C24 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C24 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 O15 Gd1 141.1(7) . . ?
O16 C27 O15 125.5(8) . . ?
O16 C27 C28 114.5(11) . . ?
O15 C27 C28 120.0(12) . . ?
C27 C28 C29 114.4(15) . . ?
C27 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 O17 Gd2 141.4(7) . . ?
O18 C30 O17 125.2(9) . . ?
O18 C30 C31 118.7(10) . . ?
O17 C30 C31 116.2(10) . . ?
C32 C31 C30 111.2(10) . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33 O19 Gd1 129.7(6) . . ?
C33 O19 H19 120(7) . . ?
Gd1 O19 H19 100(7) . . ?
O19 C33 H33A 109.5 . . ?
O19 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O19 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 O20 Gd2 128.2(5) . . ?
C34 O20 H20 116(7) . . ?
Gd2 O20 H20 103(7) . . ?
O20 C34 H34A 109.5 . . ?
O20 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O20 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Gd1 O15 2.344(5) . ?
Gd1 O2 2.359(6) . ?
Gd1 O11 2.379(6) . ?
Gd1 O9 2.389(5) . ?
Gd1 O6 2.399(5) . ?
Gd1 O3 2.402(5) . ?
Gd1 O19 2.426(6) . ?
Gd1 O7 2.466(5) . ?
Gd1 Mn1 3.3963(12) . ?
Gd1 Mn2 3.5621(12) . ?
Gd2 O17 2.330(6) . ?
Gd2 O4 2.358(6) . ?
Gd2 O13 2.375(6) . ?
Gd2 O1 2.388(5) 2 ?
Gd2 O10 2.400(5) . ?
Gd2 O8 2.408(5) . ?
Gd2 O20 2.433(6) . ?
Gd2 O5 2.465(5) 2 ?
Gd2 Mn2 3.3937(11) . ?
Gd2 Mn1 3.5522(11) 2 ?
Mn1 O2 1.918(6) . ?
Mn1 O9 1.919(6) . ?
Mn1 O1 1.936(5) . ?
Mn1 O14 1.967(6) 2 ?
Mn1 O5 2.186(5) . ?
Mn1 N1 2.335(7) . ?
Mn1 Gd2 3.5522(10) 2 ?
Mn2 O10 1.912(6) . ?
Mn2 O4 1.922(5) . ?
Mn2 O3 1.930(6) . ?
Mn2 O12 1.964(5) . ?
Mn2 O7 2.188(5) . ?
Mn2 N2 2.351(7) . ?
N1 C3 1.477(10) . ?
N1 C1 1.478(11) . ?
N1 C5 1.486(11) . ?
C1 C2 1.511(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 O1 1.416(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
O1 Gd2 2.387(5) 2 ?
C3 C4 1.516(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 O2 1.427(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(12) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.510(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.527(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N2 C9 1.472(13) . ?
N2 C11 1.474(11) . ?
N2 C13 1.484(11) . ?
C9 C10 1.434(15) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 O3 1.420(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.530(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O4 1.419(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.507(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.560(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.48(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O5 C17 1.279(10) . ?
O5 Gd2 2.465(5) 2 ?
C17 O6 1.239(9) . ?
C17 H17 0.9500 . ?
O7 C18 1.278(9) . ?
C18 O8 1.240(9) . ?
C18 H18 0.9500 . ?
O9 C19 1.396(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
O10 C20 1.394(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O11 C21 1.237(11) . ?
O12 C21 1.281(11) . ?
C21 C22 1.525(11) . ?
C22 C23 1.457(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O13 C24 1.242(10) . ?
O14 C24 1.291(10) . ?
O14 Mn1 1.968(6) 2 ?
C24 C25 1.512(13) . ?
C25 C26 1.451(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O15 C27 1.259(13) . ?
O16 C27 1.253(15) . ?
C27 C28 1.454(15) . ?
C28 C29 1.48(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O17 C30 1.257(13) . ?
O18 C30 1.241(13) . ?
C30 C31 1.506(14) . ?
C31 C32 1.475(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O19 C33 1.428(11) . ?
O19 H19 0.93(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O20 C34 1.429(11) . ?
O20 H20 0.91(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
