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#$Date: 2022-10-05 17:55:02 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711423.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_7711423
loop_
_publ_author_name
'Oyarzabal, Itziar'
'Zabala-Lekuona, Andoni'
'Mota, Antonio J.'
'Palacios, María A'
'Rodríguez-Diéguez, Antonio'
'Lorusso, Giulia'
'Evangelisti, Marco'
'Rodríguez-Esteban, Corina'
'Brechin, Euan K.'
'Seco, José M'
'Colacio, Enrique'
_publ_section_title
;
 Magneto-thermal properties and slow magnetic relaxation in Mn(II)Ln(III)
 complexes: influence of magnetic coupling on the magneto-caloric effect.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12954
_journal_page_last               12967
_journal_paper_doi               10.1039/d2dt01869a
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C40 H46 Gd Mn N5 O12, 2 (C2 H3 N)'
_chemical_formula_sum            'C44 H52 Gd Mn N7 O12'
_chemical_formula_weight         1083.11
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.7733(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4699(19)
_cell_length_b                   23.620(3)
_cell_length_c                   14.908(2)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.921
_cell_measurement_theta_min      2.221
_cell_volume                     4625.7(11)
_computing_cell_refinement       'Bruker Apex II'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker Apex II'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24490
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.645
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0495 before and 0.0379 after correction.
The Ratio of minimum to maximum transmission is 0.8705.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²+3.7074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             8122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01869a2.cif
_cod_data_source_block           Compound6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7711423
_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.
;
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.79015(3) 0.01502(2) 0.64516(2) 0.01421(8) Uani 1 1 d . . . . .
Gd1 Gd 0.67608(2) 0.14405(2) 0.67483(2) 0.01413(5) Uani 1 1 d . . . . .
C1A C 0.6312(2) 0.23910(10) 0.48920(18) 0.0298(6) Uani 1 1 d . . . . .
H1AA H 0.690067 0.251606 0.468381 0.045 Uiso 1 1 calc R U . . .
H1AB H 0.624131 0.261137 0.541545 0.045 Uiso 1 1 calc R U . . .
H1AC H 0.571648 0.243790 0.440709 0.045 Uiso 1 1 calc R U . . .
C2A C 0.65513(18) 0.14170(9) 0.44733(16) 0.0158(5) Uani 1 1 d . . . . .
C3A C 0.67091(17) 0.08547(10) 0.47840(16) 0.0161(5) Uani 1 1 d . . . . .
C4A C 0.68183(17) 0.04403(9) 0.41401(16) 0.0159(5) Uani 1 1 d . . . . .
C5A C 0.68179(18) 0.05964(10) 0.32393(16) 0.0185(5) Uani 1 1 d . . . . .
H5A H 0.690120 0.031719 0.282219 0.022 Uiso 1 1 calc R U . . .
C6A C 0.66975(18) 0.11547(10) 0.29422(16) 0.0193(5) Uani 1 1 d . . . . .
C8A C 0.6724(2) 0.13105(11) 0.19648(17) 0.0254(6) Uani 1 1 d . . . . .
H8AA H 0.730339 0.113563 0.180181 0.038 Uiso 1 1 calc R U . . .
H8AB H 0.677418 0.171423 0.191509 0.038 Uiso 1 1 calc R U . . .
H8AC H 0.611280 0.118058 0.155653 0.038 Uiso 1 1 calc R U . . .
C7A C 0.65437(18) 0.15649(10) 0.35709(16) 0.0189(5) Uani 1 1 d . . . . .
H7A H 0.643539 0.193984 0.338414 0.023 Uiso 1 1 calc R U . . .
C9A C 0.68777(18) -0.01706(9) 0.44223(16) 0.0171(5) Uani 1 1 d . . . . .
H9AA H 0.629118 -0.025942 0.467445 0.021 Uiso 1 1 calc R U . . .
H9AB H 0.683755 -0.040254 0.387853 0.021 Uiso 1 1 calc R U . . .
C10A C 0.87097(19) -0.02575(10) 0.46962(17) 0.0222(5) Uani 1 1 d . . . . .
H10A H 0.931626 -0.036160 0.513636 0.033 Uiso 1 1 calc R U . . .
H10B H 0.875876 0.013026 0.451787 0.033 Uiso 1 1 calc R U . . .
H10C H 0.863360 -0.049638 0.416434 0.033 Uiso 1 1 calc R U . . .
C11A C 0.77585(19) -0.09263(9) 0.53876(17) 0.0197(5) Uani 1 1 d . . . . .
H11A H 0.840585 -0.103610 0.577705 0.024 Uiso 1 1 calc R U . . .
H11B H 0.764206 -0.116237 0.484192 0.024 Uiso 1 1 calc R U . . .
C12A C 0.6915(2) -0.10334(10) 0.59015(16) 0.0204(5) Uani 1 1 d . . . . .
H12A H 0.626300 -0.100983 0.546860 0.024 Uiso 1 1 calc R U . . .
H12B H 0.698606 -0.141520 0.614704 0.024 Uiso 1 1 calc R U . . .
C13A C 0.58587(19) -0.04595(11) 0.66698(19) 0.0257(6) Uani 1 1 d . . . . .
H13A H 0.547089 -0.078841 0.675449 0.038 Uiso 1 1 calc R U . . .
H13B H 0.555805 -0.028388 0.609301 0.038 Uiso 1 1 calc R U . . .
H13C H 0.586087 -0.019644 0.716115 0.038 Uiso 1 1 calc R U . . .
C14A C 0.73805(19) -0.08846(10) 0.75773(16) 0.0213(5) Uani 1 1 d . . . . .
H14A H 0.712512 -0.126725 0.759777 0.026 Uiso 1 1 calc R U . . .
H14B H 0.717462 -0.066822 0.805866 0.026 Uiso 1 1 calc R U . . .
C15A C 0.85378(19) -0.09006(10) 0.77632(17) 0.0220(5) Uani 1 1 d . . . . .
H15A H 0.880227 -0.103829 0.838297 0.026 Uiso 1 1 calc R U . . .
H15B H 0.874467 -0.116405 0.733999 0.026 Uiso 1 1 calc R U . . .
C16A C 1.00066(19) -0.04094(11) 0.74587(18) 0.0244(6) Uani 1 1 d . . . . .
H16A H 1.043980 -0.060916 0.795609 0.037 Uiso 1 1 calc R U . . .
H16B H 1.029482 -0.004467 0.738899 0.037 Uiso 1 1 calc R U . . .
H16C H 0.994694 -0.062177 0.690017 0.037 Uiso 1 1 calc R U . . .
C17A C 0.91325(19) -0.00015(10) 0.85325(16) 0.0198(5) Uani 1 1 d . . . . .
H17A H 0.948223 0.034681 0.844813 0.024 Uiso 1 1 calc R U . . .
H17B H 0.957902 -0.021481 0.901464 0.024 Uiso 1 1 calc R U . . .
C18A C 0.81869(19) 0.01501(9) 0.88643(16) 0.0178(5) Uani 1 1 d . . . . .
C19A C 0.74598(18) 0.05007(9) 0.83268(16) 0.0165(5) Uani 1 1 d . . . . .
C20A C 0.66161(19) 0.06701(10) 0.86573(16) 0.0186(5) Uani 1 1 d . . . . .
C25A C 0.5046(2) 0.11996(13) 0.8325(2) 0.0322(7) Uani 1 1 d . . . . .
H25A H 0.464393 0.086926 0.836785 0.048 Uiso 1 1 calc R U . . .
H25B H 0.466730 0.145326 0.787327 0.048 Uiso 1 1 calc R U . . .
H25C H 0.521173 0.138598 0.891168 0.048 Uiso 1 1 calc R U . . .
C21A C 0.6466(2) 0.04850(10) 0.94999(17) 0.0215(5) Uani 1 1 d . . . . .
H21A H 0.589607 0.060140 0.970760 0.026 Uiso 1 1 calc R U . . .
C22A C 0.7179(2) 0.01214(10) 1.00348(16) 0.0223(5) Uani 1 1 d . . . . .
C24A C 0.7011(2) -0.01080(11) 1.09384(17) 0.0300(6) Uani 1 1 d . . . . .
H24A H 0.688212 -0.050765 1.088208 0.045 Uiso 1 1 calc R U . . .
H24B H 0.643645 0.007867 1.109079 0.045 Uiso 1 1 calc R U . . .
H24C H 0.760597 -0.004034 1.141498 0.045 Uiso 1 1 calc R U . . .
C23A C 0.8034(2) -0.00363(10) 0.97141(16) 0.0207(5) Uani 1 1 d . . . . .
H23A H 0.851671 -0.027159 1.007414 0.025 Uiso 1 1 calc R U . . .
N1A N 0.78169(15) -0.03264(8) 0.51120(13) 0.0160(4) Uani 1 1 d . . . . .
N2A N 0.69171(15) -0.06287(8) 0.66712(13) 0.0182(4) Uani 1 1 d . . . . .
N3A N 0.89848(15) -0.03364(8) 0.76605(13) 0.0178(4) Uani 1 1 d . . . . .
O1A O 0.64275(13) 0.18015(7) 0.51471(11) 0.0186(4) Uani 1 1 d . . . . .
O2A O 0.67437(12) 0.07304(6) 0.56700(10) 0.0153(3) Uani 1 1 d . . . . .
O3A O 0.75396(12) 0.06711(6) 0.74841(10) 0.0166(3) Uani 1 1 d . . . . .
O4A O 0.59713(12) 0.10347(7) 0.80595(11) 0.0203(4) Uani 1 1 d . . . . .
N1C N 0.78489(16) 0.23235(9) 0.79175(15) 0.0235(5) Uani 1 1 d . . . . .
O1C O 0.76892(15) 0.18388(7) 0.82243(12) 0.0279(4) Uani 1 1 d . . . . .
O2C O 0.73544(13) 0.24426(7) 0.71149(12) 0.0233(4) Uani 1 1 d . . . . .
O3C O 0.84517(16) 0.26541(8) 0.83762(13) 0.0350(5) Uani 1 1 d . . . . .
N1D N 0.46429(16) 0.17598(9) 0.61129(14) 0.0204(4) Uani 1 1 d . . . . .
O1D O 0.52966(13) 0.20929(7) 0.66050(11) 0.0212(4) Uani 1 1 d . . . . .
O2D O 0.49165(13) 0.12470(7) 0.60767(11) 0.0210(4) Uani 1 1 d . . . . .
O3D O 0.38133(14) 0.19316(8) 0.57061(13) 0.0307(4) Uani 1 1 d . . . . .
C1P C 1.08578(18) 0.16533(9) 0.68076(17) 0.0178(5) Uani 1 1 d . . . . .
C2P C 1.0926(2) 0.14489(9) 0.77219(17) 0.0207(5) Uani 1 1 d . . . . .
H2P H 1.038792 0.124372 0.785598 0.025 Uiso 1 1 calc R U . . .
C3P C 1.1766(2) 0.15497(11) 0.83992(18) 0.0251(6) Uani 1 1 d . . . . .
H3P H 1.180168 0.140836 0.898767 0.030 Uiso 1 1 calc R U . . .
C4P C 1.2590(2) 0.18701(11) 0.82110(19) 0.0263(6) Uani 1 1 d . . . . .
H4P H 1.316484 0.193173 0.867682 0.032 Uiso 1 1 calc R U . . .
C5P C 1.25501(19) 0.20859(10) 0.73661(18) 0.0242(6) Uani 1 1 d . . . . .
H5P H 1.309072 0.230131 0.726026 0.029 Uiso 1 1 calc R U . . .
C6P C 1.16855(18) 0.19873(10) 0.66304(17) 0.0196(5) Uani 1 1 d . . . . .
C7P C 1.16271(18) 0.22050(10) 0.57498(17) 0.0207(5) Uani 1 1 d . . . . .
H7P H 1.214408 0.244040 0.564694 0.025 Uiso 1 1 calc R U . . .
C8P C 1.08172(18) 0.20792(9) 0.50233(17) 0.0189(5) Uani 1 1 d . . . . .
C9P C 1.0787(2) 0.22679(10) 0.41035(18) 0.0249(6) Uani 1 1 d . . . . .
H9P H 1.130626 0.249849 0.399172 0.030 Uiso 1 1 calc R U . . .
C10P C 1.0022(2) 0.21177(11) 0.33981(18) 0.0268(6) Uani 1 1 d . . . . .
H10P H 1.002219 0.224146 0.280596 0.032 Uiso 1 1 calc R U . . .
C11P C 0.9210(2) 0.17694(11) 0.35550(18) 0.0249(6) Uani 1 1 d . . . . .
H11P H 0.868704 0.166635 0.306334 0.030 Uiso 1 1 calc R U . . .
C12P C 0.91964(19) 0.15871(10) 0.44174(17) 0.0206(5) Uani 1 1 d . . . . .
H12P H 0.865658 0.136598 0.450994 0.025 Uiso 1 1 calc R U . . .
C13P C 0.99992(18) 0.17304(9) 0.51836(16) 0.0173(5) Uani 1 1 d . . . . .
C14P C 1.00198(18) 0.15378(9) 0.60816(16) 0.0164(5) Uani 1 1 d . . . . .
C15P C 0.91094(18) 0.12252(10) 0.62734(15) 0.0163(5) Uani 1 1 d . . . . .
O1P O 0.91244(12) 0.06917(6) 0.62557(11) 0.0178(3) Uani 1 1 d . . . . .
O2P O 0.83970(13) 0.15305(7) 0.64279(11) 0.0182(4) Uani 1 1 d . . . . .
C1E C -0.0485(2) 0.13835(10) 0.99735(18) 0.0248(6) Uani 1 1 d . . . . .
C2E C -0.1344(2) 0.16126(13) 1.03313(19) 0.0351(7) Uani 1 1 d . . . . .
H2EA H -0.194475 0.139311 1.009530 0.053 Uiso 1 1 calc R U . . .
H2EB H -0.146284 0.199943 1.013988 0.053 Uiso 1 1 calc R U . . .
H2EC H -0.118154 0.159399 1.099086 0.053 Uiso 1 1 calc R U . . .
N1E N 0.0171(2) 0.11944(11) 0.97344(17) 0.0365(6) Uani 1 1 d . . . . .
C1F C 0.9167(2) 0.33632(15) 0.5808(2) 0.0416(8) Uani 1 1 d . . . . .
C2F C 0.9366(2) 0.29273(12) 0.6507(2) 0.0416(8) Uani 1 1 d . . . . .
H2FA H 1.000548 0.274886 0.650426 0.062 Uiso 1 1 calc R U . . .
H2FB H 0.883216 0.264989 0.638062 0.062 Uiso 1 1 calc R U . . .
H2FC H 0.939169 0.309394 0.709882 0.062 Uiso 1 1 calc R U . . .
N1F N 0.9042(3) 0.37063(17) 0.5262(2) 0.0758(11) 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'
Gd Gd -0.1653 3.9035 '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'
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'
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
O3A Mn1 O1P 93.42(6) . . ?
O3A Mn1 O2A 76.86(6) . . ?
O1P Mn1 O2A 91.84(6) . . ?
O3A Mn1 N1A 162.71(7) . . ?
O1P Mn1 N1A 93.79(6) . . ?
O2A Mn1 N1A 87.21(6) . . ?
O3A Mn1 N2A 97.31(7) . . ?
O1P Mn1 N2A 164.15(7) . . ?
O2A Mn1 N2A 101.93(7) . . ?
N1A Mn1 N2A 79.23(7) . . ?
O3A Mn1 N3A 86.00(7) . . ?
O1P Mn1 N3A 91.75(7) . . ?
O2A Mn1 N3A 162.67(6) . . ?
N1A Mn1 N3A 109.46(7) . . ?
N2A Mn1 N3A 77.45(7) . . ?
O3A Mn1 Gd1 38.56(4) . . ?
O1P Mn1 Gd1 82.53(4) . . ?
O2A Mn1 Gd1 40.85(4) . . ?
N1A Mn1 Gd1 127.35(5) . . ?
N2A Mn1 Gd1 113.05(5) . . ?
N3A Mn1 Gd1 123.10(5) . . ?
O3A Gd1 O2A 71.77(5) . . ?
O3A Gd1 O2P 79.45(6) . . ?
O2A Gd1 O2P 77.99(5) . . ?
O3A Gd1 O1C 77.52(6) . . ?
O2A Gd1 O1C 145.09(6) . . ?
O2P Gd1 O1C 80.48(6) . . ?
O3A Gd1 O1D 144.98(6) . . ?
O2A Gd1 O1D 120.31(5) . . ?
O2P Gd1 O1D 133.39(5) . . ?
O1C Gd1 O1D 94.41(6) . . ?
O3A Gd1 O1A 135.24(5) . . ?
O2A Gd1 O1A 67.02(5) . . ?
O2P Gd1 O1A 75.72(6) . . ?
O1C Gd1 O1A 132.55(6) . . ?
O1D Gd1 O1A 74.43(5) . . ?
O3A Gd1 O2D 111.12(6) . . ?
O2A Gd1 O2D 74.59(5) . . ?
O2P Gd1 O2D 145.19(6) . . ?
O1C Gd1 O2D 133.53(6) . . ?
O1D Gd1 O2D 51.57(5) . . ?
O1A Gd1 O2D 74.08(6) . . ?
O3A Gd1 O2C 124.04(6) . . ?
O2A Gd1 O2C 141.59(5) . . ?
O2P Gd1 O2C 72.20(6) . . ?
O1C Gd1 O2C 51.22(6) . . ?
O1D Gd1 O2C 69.05(5) . . ?
O1A Gd1 O2C 82.36(5) . . ?
O2D Gd1 O2C 119.80(5) . . ?
O3A Gd1 O4A 64.04(5) . . ?
O2A Gd1 O4A 108.10(5) . . ?
O2P Gd1 O4A 137.52(5) . . ?
O1C Gd1 O4A 71.42(6) . . ?
O1D Gd1 O4A 81.03(5) . . ?
O1A Gd1 O4A 146.23(5) . . ?
O2D Gd1 O4A 72.53(5) . . ?
O2C Gd1 O4A 110.21(5) . . ?
O3A Gd1 N1C 99.67(6) . . ?
O2A Gd1 N1C 149.65(6) . . ?
O2P Gd1 N1C 71.77(6) . . ?
O1C Gd1 N1C 25.76(6) . . ?
O1D Gd1 N1C 83.76(6) . . ?
O1A Gd1 N1C 106.93(6) . . ?
O2D Gd1 N1C 134.10(6) . . ?
O2C Gd1 N1C 25.82(6) . . ?
O4A Gd1 N1C 92.84(6) . . ?
O3A Gd1 N1D 133.30(6) . . ?
O2A Gd1 N1D 95.93(5) . . ?
O2P Gd1 N1D 143.50(6) . . ?
O1C Gd1 N1D 117.44(6) . . ?
O1D Gd1 N1D 26.12(5) . . ?
O1A Gd1 N1D 68.94(6) . . ?
O2D Gd1 N1D 25.90(5) . . ?
O2C Gd1 N1D 93.94(6) . . ?
O4A Gd1 N1D 78.79(5) . . ?
N1C Gd1 N1D 109.84(6) . . ?
O3A Gd1 Mn1 35.63(4) . . ?
O2A Gd1 Mn1 38.45(4) . . ?
O2P Gd1 Mn1 66.19(4) . . ?
O1C Gd1 Mn1 107.23(4) . . ?
O1D Gd1 Mn1 154.02(4) . . ?
O1A Gd1 Mn1 99.76(4) . . ?
O2D Gd1 Mn1 102.45(4) . . ?
O2C Gd1 Mn1 136.17(4) . . ?
O4A Gd1 Mn1 92.18(4) . . ?
N1C Gd1 Mn1 121.79(4) . . ?
N1D Gd1 Mn1 127.98(4) . . ?
C7A C2A O1A 124.0(2) . . ?
C7A C2A C3A 121.7(2) . . ?
O1A C2A C3A 114.3(2) . . ?
O2A C3A C4A 122.3(2) . . ?
O2A C3A C2A 120.0(2) . . ?
C4A C3A C2A 117.7(2) . . ?
C5A C4A C3A 119.9(2) . . ?
C5A C4A C9A 120.9(2) . . ?
C3A C4A C9A 119.1(2) . . ?
C6A C5A C4A 122.3(2) . . ?
C5A C6A C7A 118.0(2) . . ?
C5A C6A C8A 120.8(2) . . ?
C7A C6A C8A 121.2(2) . . ?
C2A C7A C6A 120.4(2) . . ?
N1A C9A C4A 114.58(19) . . ?
N1A C11A C12A 112.89(19) . . ?
N2A C12A C11A 113.90(19) . . ?
N2A C14A C15A 112.5(2) . . ?
N3A C15A C14A 112.43(19) . . ?
N3A C17A C18A 116.78(19) . . ?
C19A C18A C23A 118.9(2) . . ?
C19A C18A C17A 119.3(2) . . ?
C23A C18A C17A 121.7(2) . . ?
O3A C19A C18A 121.6(2) . . ?
O3A C19A C20A 118.9(2) . . ?
C18A C19A C20A 119.5(2) . . ?
C21A C20A C19A 121.6(2) . . ?
C21A C20A O4A 125.3(2) . . ?
C19A C20A O4A 113.1(2) . . ?
C20A C21A C22A 119.3(2) . . ?
C23A C22A C21A 119.0(2) . . ?
C23A C22A C24A 120.5(2) . . ?
C21A C22A C24A 120.4(2) . . ?
C22A C23A C18A 121.7(2) . . ?
C10A N1A C11A 108.63(18) . . ?
C10A N1A C9A 109.19(18) . . ?
C11A N1A C9A 109.79(18) . . ?
C10A N1A Mn1 115.23(15) . . ?
C11A N1A Mn1 103.02(13) . . ?
C9A N1A Mn1 110.73(13) . . ?
C13A N2A C14A 108.78(19) . . ?
C13A N2A C12A 109.51(19) . . ?
C14A N2A C12A 111.55(19) . . ?
C13A N2A Mn1 111.35(15) . . ?
C14A N2A Mn1 108.11(14) . . ?
C12A N2A Mn1 107.54(14) . . ?
C16A N3A C15A 109.43(19) . . ?
C16A N3A C17A 106.66(18) . . ?
C15A N3A C17A 111.34(18) . . ?
C16A N3A Mn1 110.35(14) . . ?
C15A N3A Mn1 108.70(14) . . ?
C17A N3A Mn1 110.36(13) . . ?
C2A O1A C1A 117.57(18) . . ?
C2A O1A Gd1 116.45(13) . . ?
C1A O1A Gd1 124.85(14) . . ?
C3A O2A Mn1 121.45(13) . . ?
C3A O2A Gd1 121.07(13) . . ?
Mn1 O2A Gd1 100.70(6) . . ?
C19A O3A Mn1 125.84(14) . . ?
C19A O3A Gd1 124.73(14) . . ?
Mn1 O3A Gd1 105.80(6) . . ?
C20A O4A C25A 116.40(18) . . ?
C20A O4A Gd1 113.98(13) . . ?
C25A O4A Gd1 128.86(14) . . ?
O3C N1C O2C 122.2(2) . . ?
O3C N1C O1C 121.3(2) . . ?
O2C N1C O1C 116.5(2) . . ?
O3C N1C Gd1 169.05(17) . . ?
O2C N1C Gd1 60.07(11) . . ?
O1C N1C Gd1 57.60(11) . . ?
N1C O1C Gd1 96.63(13) . . ?
N1C O2C Gd1 94.11(13) . . ?
O3D N1D O2D 122.7(2) . . ?
O3D N1D O1D 121.2(2) . . ?
O2D N1D O1D 116.09(19) . . ?
O3D N1D Gd1 167.94(16) . . ?
O2D N1D Gd1 59.49(11) . . ?
O1D N1D Gd1 58.10(11) . . ?
N1D O1D Gd1 95.78(13) . . ?
N1D O2D Gd1 94.61(13) . . ?
C14P C1P C2P 122.7(2) . . ?
C14P C1P C6P 119.2(2) . . ?
C2P C1P C6P 118.1(2) . . ?
C3P C2P C1P 121.1(2) . . ?
C2P C3P C4P 120.3(2) . . ?
C5P C4P C3P 120.9(2) . . ?
C4P C5P C6P 120.8(2) . . ?
C7P C6P C5P 121.9(2) . . ?
C7P C6P C1P 119.4(2) . . ?
C5P C6P C1P 118.8(2) . . ?
C8P C7P C6P 121.7(2) . . ?
C7P C8P C9P 122.0(2) . . ?
C7P C8P C13P 119.4(2) . . ?
C9P C8P C13P 118.5(2) . . ?
C10P C9P C8P 121.3(2) . . ?
C9P C10P C11P 120.3(2) . . ?
C12P C11P C10P 120.5(2) . . ?
C11P C12P C13P 121.0(2) . . ?
C14P C13P C12P 122.4(2) . . ?
C14P C13P C8P 119.2(2) . . ?
C12P C13P C8P 118.4(2) . . ?
C1P C14P C13P 120.8(2) . . ?
C1P C14P C15P 119.7(2) . . ?
C13P C14P C15P 119.4(2) . . ?
O1P C15P O2P 126.3(2) . . ?
O1P C15P C14P 117.8(2) . . ?
O2P C15P C14P 115.9(2) . . ?
C15P O1P Mn1 125.03(15) . . ?
C15P O2P Gd1 139.97(15) . . ?
N1E C1E C2E 177.0(3) . . ?
N1F C1F C2F 177.9(4) . . ?
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
Mn1 O3A 2.1102(16) . ?
Mn1 O1P 2.1557(16) . ?
Mn1 O2A 2.2055(16) . ?
Mn1 N1A 2.2734(19) . ?
Mn1 N2A 2.333(2) . ?
Mn1 N3A 2.3529(19) . ?
Mn1 Gd1 3.4850(5) . ?
Gd1 O3A 2.2578(16) . ?
Gd1 O2A 2.3199(15) . ?
Gd1 O2P 2.3656(17) . ?
Gd1 O1C 2.4645(17) . ?
Gd1 O1D 2.4745(17) . ?
Gd1 O1A 2.4806(16) . ?
Gd1 O2D 2.5066(17) . ?
Gd1 O2C 2.5192(17) . ?
Gd1 O4A 2.6058(16) . ?
Gd1 N1C 2.899(2) . ?
Gd1 N1D 2.900(2) . ?
C1A O1A 1.443(3) . ?
C2A C7A 1.388(3) . ?
C2A O1A 1.391(3) . ?
C2A C3A 1.407(3) . ?
C3A O2A 1.344(3) . ?
C3A C4A 1.401(3) . ?
C4A C5A 1.392(3) . ?
C4A C9A 1.500(3) . ?
C5A C6A 1.389(3) . ?
C6A C7A 1.395(3) . ?
C6A C8A 1.511(3) . ?
C9A N1A 1.489(3) . ?
C10A N1A 1.479(3) . ?
C11A N1A 1.482(3) . ?
C11A C12A 1.525(3) . ?
C12A N2A 1.493(3) . ?
C13A N2A 1.480(3) . ?
C14A N2A 1.486(3) . ?
C14A C15A 1.522(4) . ?
C15A N3A 1.484(3) . ?
C16A N3A 1.482(3) . ?
C17A N3A 1.497(3) . ?
C17A C18A 1.508(3) . ?
C18A C19A 1.393(3) . ?
C18A C23A 1.399(3) . ?
C19A O3A 1.346(3) . ?
C19A C20A 1.394(3) . ?
C20A C21A 1.387(3) . ?
C20A O4A 1.396(3) . ?
C25A O4A 1.442(3) . ?
C21A C22A 1.400(4) . ?
C22A C23A 1.392(4) . ?
C22A C24A 1.515(3) . ?
N1C O3C 1.221(3) . ?
N1C O2C 1.266(3) . ?
N1C O1C 1.269(3) . ?
N1D O3D 1.217(3) . ?
N1D O2D 1.271(3) . ?
N1D O1D 1.283(3) . ?
C1P C14P 1.407(3) . ?
C1P C2P 1.430(3) . ?
C1P C6P 1.437(3) . ?
C2P C3P 1.361(4) . ?
C3P C4P 1.421(4) . ?
C4P C5P 1.349(4) . ?
C5P C6P 1.431(3) . ?
C6P C7P 1.396(3) . ?
C7P C8P 1.389(3) . ?
C8P C9P 1.434(3) . ?
C8P C13P 1.438(3) . ?
C9P C10P 1.347(4) . ?
C10P C11P 1.428(4) . ?
C11P C12P 1.360(3) . ?
C12P C13P 1.429(3) . ?
C13P C14P 1.408(3) . ?
C14P C15P 1.512(3) . ?
C15P O1P 1.261(3) . ?
C15P O2P 1.262(3) . ?
C1E N1E 1.117(4) . ?
C1E C2E 1.479(4) . ?
C1F N1F 1.134(5) . ?
C1F C2F 1.447(5) . ?
