#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:02:34 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/53/7045387.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_7045387
loop_
_publ_author_name
'Akhtar, Muhammad Nadeem'
'Lan, Yanhua'
'AlDamen, Murad A.'
'Zheng, Yan-Zhen'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Effect of ligand substitution on the SMM properties of three
 isostructural families of double-cubane Mn₄Ln₂
 coordination clusters.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3485
_journal_page_last               3495
_journal_paper_doi               10.1039/c7dt04304j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C62 H74 Gd2 Mn4 N6 O28, 2(C2 H3 N)'
_chemical_formula_sum            'C66 H80 Gd2 Mn4 N8 O28'
_chemical_formula_weight         1967.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-12 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.040(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9107(12)
_cell_length_b                   15.4585(10)
_cell_length_c                   18.9297(17)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.27
_cell_measurement_theta_min      2.18
_cell_volume                     3731.1(6)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22837
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.179
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0175P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0688
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4225
_reflns_number_total             6556
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04304j2.cif
_cod_data_source_block           14-mn4gd2
_cod_depositor_comments
'Adding full bibliography for 7045382--7045403.cif.'
_cod_database_code               7045387
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.754
_shelx_estimated_absorpt_t_min   0.649
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-H3 = O5-H5
 0.88 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
3.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Gd1 Gd 0.39444(2) 0.65699(2) 0.42461(2) 0.03311(8) Uani 1 1 d .
Mn1 Mn 0.54637(6) 0.47518(5) 0.43565(4) 0.02939(19) Uani 1 1 d .
Mn2 Mn 0.33210(7) 0.38366(5) 0.46284(4) 0.0335(2) Uani 1 1 d .
O1 O 0.4081(3) 0.5155(2) 0.46579(17) 0.0333(8) Uani 1 1 d .
N1 N 0.3018(4) 0.2598(3) 0.3910(2) 0.0437(12) Uani 1 1 d .
C1 C 0.2203(6) 0.2072(4) 0.4174(3) 0.0610(19) Uani 1 1 d .
H1A H 0.222061 0.147903 0.397912 0.073 Uiso 1 1 calc R
H1B H 0.150587 0.232230 0.399224 0.073 Uiso 1 1 calc R
C2 C 0.2339(6) 0.2026(4) 0.4975(3) 0.0570(18) Uani 1 1 d .
H2A H 0.175202 0.168970 0.511663 0.068 Uiso 1 1 calc R
H2B H 0.299792 0.171256 0.515305 0.068 Uiso 1 1 calc R
N2 N 0.2375(4) 0.2891(3) 0.5320(2) 0.0424(12) Uani 1 1 d .
C3 C 0.4052(5) 0.2165(4) 0.3989(3) 0.0497(16) Uani 1 1 d .
H3A H 0.405853 0.175238 0.358997 0.060 Uiso 1 1 calc R
H3B H 0.416597 0.183327 0.444180 0.060 Uiso 1 1 calc R
C4 C 0.4941(5) 0.2817(4) 0.3991(3) 0.0489(16) Uani 1 1 d .
H4A H 0.562020 0.250734 0.406431 0.059 Uiso 1 1 calc R
H4B H 0.486422 0.310882 0.351978 0.059 Uiso 1 1 calc R
O2 O 0.4944(3) 0.3456(2) 0.45411(16) 0.0380(8) Uani 1 1 d .
C5 C 0.2641(5) 0.2849(4) 0.3142(3) 0.0544(17) Uani 1 1 d .
H5A H 0.325208 0.292621 0.289190 0.065 Uiso 1 1 calc R
H5B H 0.220190 0.237735 0.290041 0.065 Uiso 1 1 calc R
C6 C 0.2030(5) 0.3650(4) 0.3095(3) 0.0543(17) Uani 1 1 d .
H6A H 0.181912 0.382256 0.258955 0.065 Uiso 1 1 calc R
H6B H 0.139023 0.357349 0.331661 0.065 Uiso 1 1 calc R
O3 O 0.2698(3) 0.4286(3) 0.3472(2) 0.0476(10) Uani 1 1 d D
H3 H 0.257(5) 0.488(2) 0.348(3) 0.057 Uiso 1 1 d DR
C7 C 0.2986(5) 0.2851(4) 0.6056(3) 0.0453(15) Uani 1 1 d .
H7A H 0.349753 0.237079 0.608041 0.054 Uiso 1 1 calc R
H7B H 0.250179 0.272332 0.639965 0.054 Uiso 1 1 calc R
C8 C 0.3564(4) 0.3677(3) 0.6275(3) 0.0372(14) Uani 1 1 d .
H8A H 0.305426 0.414093 0.633055 0.045 Uiso 1 1 calc R
H8B H 0.401901 0.359364 0.674234 0.045 Uiso 1 1 calc R
O4 O 0.4190(3) 0.3927(2) 0.57497(17) 0.0350(9) Uani 1 1 d .
C9 C 0.1300(5) 0.3233(4) 0.5305(3) 0.0533(17) Uani 1 1 d .
H9A H 0.103357 0.303558 0.574054 0.064 Uiso 1 1 calc R
H9B H 0.083935 0.298660 0.488659 0.064 Uiso 1 1 calc R
C10 C 0.1230(5) 0.4193(4) 0.5268(4) 0.0628(19) Uani 1 1 d .
H10A H 0.048517 0.437356 0.517300 0.075 Uiso 1 1 calc R
H10B H 0.155652 0.444807 0.572886 0.075 Uiso 1 1 calc R
O5 O 0.1754(3) 0.4486(3) 0.4713(2) 0.0548(11) Uani 1 1 d D
H5 H 0.158(5) 0.501(2) 0.476(3) 0.066 Uiso 1 1 d DR
O6 O 0.4998(3) 0.4690(2) 0.33191(17) 0.0375(9) Uani 1 1 d .
O7 O 0.3944(3) 0.5858(2) 0.31158(18) 0.0384(9) Uani 1 1 d .
C11 C 0.4373(4) 0.5197(3) 0.2921(3) 0.0333(12) Uani 1 1 d .
C12 C 0.4196(5) 0.4959(3) 0.2143(3) 0.0361(13) Uani 1 1 d .
C13 C 0.5008(5) 0.4751(4) 0.1788(3) 0.0505(16) Uani 1 1 d .
H13 H 0.570694 0.475225 0.203567 0.061 Uiso 1 1 calc R
C14 C 0.4810(8) 0.4536(4) 0.1059(4) 0.070(2) Uani 1 1 d .
H14 H 0.537539 0.441504 0.080762 0.084 Uiso 1 1 calc R
C15 C 0.3803(8) 0.4502(4) 0.0715(3) 0.074(2) Uani 1 1 d .
H15 H 0.366953 0.434806 0.022358 0.089 Uiso 1 1 calc R
C16 C 0.2982(7) 0.4686(5) 0.1062(4) 0.073(2) Uani 1 1 d .
H16 H 0.228125 0.464550 0.081920 0.088 Uiso 1 1 calc R
C17 C 0.3181(6) 0.4932(4) 0.1773(3) 0.0536(17) Uani 1 1 d .
H17 H 0.261281 0.508428 0.201162 0.064 Uiso 1 1 calc R
O8 O 0.6881(3) 0.4275(2) 0.4116(2) 0.0463(10) Uani 1 1 d .
O9 O 0.7149(3) 0.3168(2) 0.48836(19) 0.0472(10) Uani 1 1 d .
C18 C 0.7315(4) 0.3567(4) 0.4346(3) 0.0367(13) Uani 1 1 d .
C19 C 0.8103(4) 0.3187(3) 0.3923(3) 0.0357(13) Uani 1 1 d .
C20 C 0.8304(5) 0.3561(4) 0.3289(3) 0.0486(15) Uani 1 1 d .
H20 H 0.796020 0.408390 0.312551 0.058 Uiso 1 1 calc R
C21 C 0.8996(5) 0.3182(4) 0.2895(3) 0.0567(18) Uani 1 1 d .
H21 H 0.913518 0.345013 0.246853 0.068 Uiso 1 1 calc R
C22 C 0.9481(5) 0.2425(5) 0.3118(4) 0.0578(18) Uani 1 1 d .
H22 H 0.995058 0.216196 0.284346 0.069 Uiso 1 1 calc R
C23 C 0.9292(5) 0.2044(4) 0.3734(4) 0.0556(17) Uani 1 1 d .
H23 H 0.963513 0.151819 0.388737 0.067 Uiso 1 1 calc R
C24 C 0.8602(4) 0.2417(4) 0.4140(3) 0.0456(15) Uani 1 1 d .
H24 H 0.847299 0.214320 0.456661 0.055 Uiso 1 1 calc R
O10 O 0.2350(3) 0.7247(2) 0.3572(2) 0.0444(10) Uani 1 1 d .
O11 O 0.2130(3) 0.5885(2) 0.3854(2) 0.0480(10) Uani 1 1 d .
C25 C 0.1775(4) 0.6607(4) 0.3566(2) 0.0376(12) Uani 1 1 d .
C26 C 0.0651(4) 0.6645(4) 0.3208(3) 0.0382(13) Uani 1 1 d .
C27 C 0.0209(5) 0.7446(4) 0.3008(3) 0.0398(14) Uani 1 1 d .
H27 H 0.061019 0.795847 0.311033 0.048 Uiso 1 1 calc R
C28 C -0.0814(5) 0.7498(4) 0.2660(3) 0.0539(17) Uani 1 1 d .
H28 H -0.111425 0.804579 0.252370 0.065 Uiso 1 1 calc R
C29 C -0.1401(5) 0.6754(5) 0.2510(3) 0.0588(18) Uani 1 1 d .
H29 H -0.209975 0.678967 0.226226 0.071 Uiso 1 1 calc R
C30 C -0.0970(6) 0.5956(5) 0.2721(4) 0.067(2) Uani 1 1 d .
H30 H -0.138036 0.544554 0.263367 0.080 Uiso 1 1 calc R
C31 C 0.0057(5) 0.5905(4) 0.3058(3) 0.0550(17) Uani 1 1 d .
H31 H 0.035832 0.535566 0.318826 0.066 Uiso 1 1 calc R
N3 N 0.4489(4) 0.8330(3) 0.3853(3) 0.0481(12) Uani 1 1 d .
O12 O 0.4525(3) 0.7702(2) 0.3431(2) 0.0496(10) Uani 1 1 d .
O13 O 0.4319(4) 0.8150(2) 0.4475(2) 0.0551(12) Uani 1 1 d .
O14 O 0.4567(4) 0.9081(3) 0.3653(3) 0.0845(16) Uani 1 1 d .
N41 N 0.2522(7) 0.0431(6) 0.6340(5) 0.121(3) Uani 1 1 d .
C41 C 0.3066(7) -0.0026(5) 0.6084(5) 0.085(3) Uani 1 1 d .
C42 C 0.3790(7) -0.0543(5) 0.5781(5) 0.098(3) Uani 1 1 d .
H42A H 0.427194 -0.016801 0.556967 0.147 Uiso 1 1 calc GR
H42B H 0.340962 -0.091561 0.540924 0.147 Uiso 1 1 calc GR
H42C H 0.419012 -0.090161 0.615485 0.147 Uiso 1 1 calc GR
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'
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 O2 71.05(12) . 3_666
O1 Gd1 O4 71.92(11) . 3_666
O1 Gd1 O7 81.76(11) . .
O1 Gd1 O9 87.13(12) . 3_666
O1 Gd1 O10 125.80(13) . .
O1 Gd1 O11 74.13(12) . .
O1 Gd1 O12 147.68(12) . .
O1 Gd1 O13 148.85(12) . .
O2 Gd1 O4 65.45(10) 3_666 3_666
O2 Gd1 O11 128.44(11) 3_666 .
O2 Gd1 O12 112.84(13) 3_666 .
O2 Gd1 O13 77.93(12) 3_666 .
O4 Gd1 O11 134.44(11) 3_666 .
O7 Gd1 O2 136.60(11) . 3_666
O7 Gd1 O4 74.38(11) . 3_666
O7 Gd1 O10 81.45(12) . .
O7 Gd1 O11 71.46(12) . .
O7 Gd1 O12 74.47(12) . .
O7 Gd1 O13 124.80(12) . .
O9 Gd1 O2 71.56(12) 3_666 3_666
O9 Gd1 O4 136.24(12) 3_666 3_666
O9 Gd1 O7 141.31(13) 3_666 .
O9 Gd1 O10 75.39(12) 3_666 .
O9 Gd1 O11 69.85(13) 3_666 .
O9 Gd1 O12 125.02(12) 3_666 .
O9 Gd1 O13 80.41(13) 3_666 .
O10 Gd1 O2 141.94(11) . 3_666
O10 Gd1 O4 147.65(11) . 3_666
O10 Gd1 O11 51.66(12) . .
O10 Gd1 O12 72.24(13) . .
O10 Gd1 O13 78.46(14) . .
O12 Gd1 O4 80.69(12) . 3_666
O12 Gd1 O11 116.99(13) . .
O13 Gd1 O4 97.91(13) . 3_666
O13 Gd1 O11 126.27(13) . .
O13 Gd1 O12 50.51(12) . .
O1 Mn1 O1 81.37(16) 3_666 .
O1 Mn1 O2 86.03(13) . .
O1 Mn1 O2 88.12(13) 3_666 .
O1 Mn1 O4 86.50(13) . 3_666
O1 Mn1 O4 88.98(14) 3_666 3_666
O1 Mn1 O6 178.29(15) 3_666 .
O1 Mn1 O8 95.53(15) 3_666 .
O1 Mn1 O8 175.59(14) . .
O4 Mn1 O2 172.32(12) 3_666 .
O6 Mn1 O1 98.62(14) . .
O6 Mn1 O2 93.59(13) . .
O6 Mn1 O4 89.31(14) . 3_666
O6 Mn1 O8 84.58(15) . .
O8 Mn1 O2 90.75(13) . .
O8 Mn1 O4 96.60(14) . 3_666
O1 Mn2 N1 141.55(14) . .
O1 Mn2 N2 141.86(14) . .
O1 Mn2 O3 80.67(13) . .
O1 Mn2 O5 89.33(14) . .
N1 Mn2 N2 76.59(15) . .
O2 Mn2 O1 80.13(13) . .
O2 Mn2 N1 79.20(15) . .
O2 Mn2 N2 116.46(15) . .
O2 Mn2 O3 101.64(13) . .
O2 Mn2 O4 75.40(12) . .
O2 Mn2 O5 169.43(15) . .
O3 Mn2 N1 72.27(15) . .
O3 Mn2 N2 124.27(15) . .
O4 Mn2 O1 76.67(12) . .
O4 Mn2 N1 127.76(15) . .
O4 Mn2 N2 75.27(14) . .
O4 Mn2 O3 157.32(13) . .
O4 Mn2 O5 102.88(14) . .
O5 Mn2 N1 109.27(17) . .
O5 Mn2 N2 72.51(15) . .
O5 Mn2 O3 75.82(15) . .
Mn1 O1 Gd1 104.93(14) 3_666 .
Mn1 O1 Gd1 102.49(13) . .
Mn1 O1 Mn1 98.63(16) 3_666 .
Mn1 O1 Mn2 99.29(14) 3_666 .
Mn1 O1 Mn2 96.48(13) . .
Mn2 O1 Gd1 146.36(17) . .
C1 N1 Mn2 108.5(3) . .
C1 N1 C3 113.4(5) . .
C1 N1 C5 109.1(5) . .
C3 N1 Mn2 104.2(3) . .
C3 N1 C5 111.3(4) . .
C5 N1 Mn2 110.4(3) . .
N1 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
N1 C1 C2 113.0(5) . .
H1A C1 H1B 107.8 . .
C2 C1 H1A 109.0 . .
C2 C1 H1B 109.0 . .
C1 C2 H2A 109.0 . .
C1 C2 H2B 109.0 . .
H2A C2 H2B 107.8 . .
N2 C2 C1 113.0(5) . .
N2 C2 H2A 109.0 . .
N2 C2 H2B 109.0 . .
C2 N2 Mn2 106.8(3) . .
C2 N2 C7 110.4(4) . .
C7 N2 Mn2 107.0(3) . .
C9 N2 Mn2 109.0(3) . .
C9 N2 C2 110.4(5) . .
C9 N2 C7 112.9(4) . .
N1 C3 H3A 109.3 . .
N1 C3 H3B 109.3 . .
N1 C3 C4 111.6(5) . .
H3A C3 H3B 108.0 . .
C4 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C3 C4 H4A 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
O2 C4 C3 111.9(4) . .
O2 C4 H4A 109.2 . .
O2 C4 H4B 109.2 . .
Mn1 O2 Gd1 90.87(12) . 3_666
Mn1 O2 Mn2 95.01(14) . .
Mn2 O2 Gd1 110.41(12) . 3_666
C4 O2 Gd1 126.1(3) . 3_666
C4 O2 Mn1 119.1(3) . .
C4 O2 Mn2 110.1(3) . .
N1 C5 H5A 109.3 . .
N1 C5 H5B 109.3 . .
H5A C5 H5B 108.0 . .
C6 C5 N1 111.4(5) . .
C6 C5 H5A 109.3 . .
C6 C5 H5B 109.3 . .
C5 C6 H6A 110.5 . .
C5 C6 H6B 110.5 . .
H6A C6 H6B 108.7 . .
O3 C6 C5 106.0(5) . .
O3 C6 H6A 110.5 . .
O3 C6 H6B 110.5 . .
Mn2 O3 H3 108(4) . .
C6 O3 Mn2 111.0(3) . .
C6 O3 H3 127(4) . .
N2 C7 H7A 109.0 . .
N2 C7 H7B 109.0 . .
N2 C7 C8 112.9(4) . .
H7A C7 H7B 107.8 . .
C8 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C7 C8 H8A 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
O4 C8 C7 110.4(4) . .
O4 C8 H8A 109.6 . .
O4 C8 H8B 109.6 . .
Mn1 O4 Gd1 94.53(13) 3_666 3_666
Mn1 O4 Mn2 93.00(13) 3_666 .
Mn2 O4 Gd1 108.59(12) . 3_666
C8 O4 Gd1 123.9(3) . 3_666
C8 O4 Mn1 118.7(3) . 3_666
C8 O4 Mn2 112.8(3) . .
N2 C9 H9A 108.7 . .
N2 C9 H9B 108.7 . .
N2 C9 C10 114.1(5) . .
H9A C9 H9B 107.6 . .
C10 C9 H9A 108.7 . .
C10 C9 H9B 108.7 . .
C9 C10 H10A 109.9 . .
C9 C10 H10B 109.9 . .
H10A C10 H10B 108.3 . .
O5 C10 C9 108.8(5) . .
O5 C10 H10A 109.9 . .
O5 C10 H10B 109.9 . .
Mn2 O5 H5 132(5) . .
C10 O5 Mn2 116.4(3) . .
C10 O5 H5 94(4) . .
C11 O6 Mn1 128.6(3) . .
C11 O7 Gd1 134.5(3) . .
O6 C11 C12 114.3(5) . .
O7 C11 O6 126.6(5) . .
O7 C11 C12 119.1(5) . .
C13 C12 C11 122.0(6) . .
C13 C12 C17 118.7(5) . .
C17 C12 C11 119.3(5) . .
C12 C13 H13 119.9 . .
C12 C13 C14 120.3(7) . .
C14 C13 H13 119.9 . .
C13 C14 H14 120.3 . .
C15 C14 C13 119.4(7) . .
C15 C14 H14 120.3 . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.3(6) . .
C16 C15 H15 119.3 . .
C15 C16 H16 120.4 . .
C15 C16 C17 119.1(8) . .
C17 C16 H16 120.4 . .
C12 C17 H17 119.4 . .
C16 C17 C12 121.1(7) . .
C16 C17 H17 119.4 . .
C18 O8 Mn1 125.6(3) . .
C18 O9 Gd1 133.3(3) . 3_666
O8 C18 C19 116.8(4) . .
O9 C18 O8 125.8(5) . .
O9 C18 C19 117.4(5) . .
C20 C19 C18 121.8(5) . .
C24 C19 C18 119.9(5) . .
C24 C19 C20 118.1(5) . .
C19 C20 H20 119.6 . .
C21 C20 C19 120.8(6) . .
C21 C20 H20 119.6 . .
C20 C21 H21 119.9 . .
C22 C21 C20 120.1(6) . .
C22 C21 H21 119.9 . .
C21 C22 H22 120.0 . .
C23 C22 C21 120.0(6) . .
C23 C22 H22 120.0 . .
C22 C23 H23 119.6 . .
C22 C23 C24 120.7(6) . .
C24 C23 H23 119.6 . .
C19 C24 C23 120.1(6) . .
C19 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
C25 O10 Gd1 96.6(3) . .
C25 O11 Gd1 90.7(3) . .
O10 C25 Gd1 58.3(3) . .
O10 C25 O11 121.0(5) . .
O10 C25 C26 120.5(5) . .
O11 C25 Gd1 62.7(3) . .
O11 C25 C26 118.5(5) . .
C26 C25 Gd1 178.8(4) . .
C27 C26 C25 119.0(5) . .
C31 C26 C25 121.6(5) . .
C31 C26 C27 119.4(6) . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.1(6) . .
C28 C27 H27 119.9 . .
C27 C28 H28 119.9 . .
C29 C28 C27 120.1(6) . .
C29 C28 H28 119.9 . .
C28 C29 H29 120.0 . .
C28 C29 C30 119.9(7) . .
C30 C29 H29 120.0 . .
C29 C30 H30 120.1 . .
C31 C30 C29 119.8(7) . .
C31 C30 H30 120.1 . .
C26 C31 H31 119.7 . .
C30 C31 C26 120.6(6) . .
C30 C31 H31 119.7 . .
O12 N3 Gd1 58.8(3) . .
O12 N3 O13 116.8(4) . .
O13 N3 Gd1 58.4(3) . .
O14 N3 Gd1 170.9(4) . .
O14 N3 O12 121.1(5) . .
O14 N3 O13 122.0(5) . .
N3 O12 Gd1 95.8(3) . .
N3 O13 Gd1 96.3(3) . .
N41 C41 C42 176.0(10) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O1 2.320(3) .
Gd1 O2 2.509(3) 3_666
Gd1 O4 2.527(3) 3_666
Gd1 O7 2.406(3) .
Gd1 O9 2.367(3) 3_666
Gd1 O10 2.477(4) .
Gd1 O11 2.572(4) .
Gd1 O12 2.524(4) .
Gd1 O13 2.514(4) .
Mn1 O1 2.054(3) .
Mn1 O1 1.872(3) 3_666
Mn1 O2 2.159(4) .
Mn1 O4 2.106(3) 3_666
Mn1 O6 1.964(3) .
Mn1 O8 2.089(4) .
Mn2 O1 2.259(3) .
Mn2 N1 2.345(4) .
Mn2 N2 2.418(4) .
Mn2 O2 2.208(3) .
Mn2 O3 2.317(4) .
Mn2 O4 2.244(4) .
Mn2 O5 2.286(4) .
N1 C1 1.477(7) .
N1 C3 1.480(7) .
N1 C5 1.509(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.502(8) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 N2 1.487(7) .
N2 C7 1.491(7) .
N2 C9 1.480(7) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.527(8) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 O2 1.434(6) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.463(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 O3 1.423(7) .
O3 H3 0.94(3) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.503(7) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 O4 1.431(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.487(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C10 O5 1.410(7) .
O5 H5 0.85(3) .
O6 C11 1.282(6) .
O7 C11 1.245(6) .
C11 C12 1.500(7) .
C12 C13 1.369(8) .
C12 C17 1.386(8) .
C13 H13 0.9500 .
C13 C14 1.403(8) .
C14 H14 0.9500 .
C14 C15 1.361(11) .
C15 H15 0.9500 .
C15 C16 1.362(10) .
C16 H16 0.9500 .
C16 C17 1.383(9) .
C17 H17 0.9500 .
O8 C18 1.274(6) .
O9 C18 1.238(6) .
C18 C19 1.509(7) .
C19 C20 1.392(7) .
C19 C24 1.385(7) .
C20 H20 0.9500 .
C20 C21 1.381(8) .
C21 H21 0.9500 .
C21 C22 1.363(9) .
C22 H22 0.9500 .
C22 C23 1.361(9) .
C23 H23 0.9500 .
C23 C24 1.389(8) .
C24 H24 0.9500 .
O10 C25 1.236(6) .
O11 C25 1.294(6) .
C25 C26 1.504(7) .
C26 C27 1.390(7) .
C26 C31 1.382(8) .
C27 H27 0.9500 .
C27 C28 1.382(8) .
C28 H28 0.9500 .
C28 C29 1.382(9) .
C29 H29 0.9500 .
C29 C30 1.386(9) .
C30 H30 0.9500 .
C30 C31 1.381(9) .
C31 H31 0.9500 .
N3 O12 1.262(6) .
N3 O13 1.262(5) .
N3 O14 1.230(6) .
N41 C41 1.156(10) .
C41 C42 1.417(11) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O3 H3 O11 0.94(3) 1.83(4) 2.709(5) 154(5) yes
O5 H5 O11 0.85(3) 2.37(6) 2.794(5) 111(5) yes
