#------------------------------------------------------------------------------
#$Date: 2026-03-04 12:43:24 +0100 (Wed 04 de Mar de 2026) $
#$Revision: 304768 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/05/7720545.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_7720545
loop_
_publ_author_name
'Costa-Villén, Ernesto'
'Puigjaner, Cristina'
'Mayans, Júlia'
'Escuer, Albert'
_publ_section_title
;
 Dodecanuclear MnII-GdIII metallomacrocycles:
 magnetic and refrigerant responses.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1298
_journal_page_last               1305
_journal_paper_doi               10.1039/d5dt02886h
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C144 H132 Gd6 Mn6 N36 O78 [+ solvent]'
_chemical_formula_sum            'C144 H132 Gd6 Mn6 N36 O78'
_chemical_formula_weight         4887.99
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-29 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   34.2922(12)
_cell_length_b                   34.2922(12)
_cell_length_c                   21.5263(13)
_cell_measurement_reflns_used    9740
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      2.34
_cell_volume                     21922.5(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1689
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            389706
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         1.666
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_description       block
_exptl_crystal_F_000             7218
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/ethanol/diethylether'
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.888
_refine_diff_density_min         -2.474
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         10024
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1235
_refine_ls_R_factor_gt           0.0864
_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)+(0.1091P)²+330.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2241
_refine_ls_wR_factor_ref         0.2639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6267
_reflns_number_total             10024
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02886h2.cif
_cod_data_source_block           mo_i06adb006c_0m_a_pl_sq_s
_cod_original_cell_volume        21923(2)
_cod_database_code               7720545
_shelx_shelxl_version_number     2019/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.2635(5) 0.3048(4) 0.1183(10) 0.168(7) Uani 1 1 d . . . . .
H1A H 0.238450 0.309285 0.129943 0.253 Uiso 1 1 calc R U . . .
H1B H 0.266361 0.285133 0.148886 0.253 Uiso 1 1 calc R U . . .
H1C H 0.257818 0.290697 0.077175 0.253 Uiso 1 1 calc R U . . .
C2 C 0.3431(5) 0.3492(4) 0.0939(8) 0.119(4) Uani 1 1 d . . . . .
C3 C 0.3469(6) 0.3111(4) 0.0783(8) 0.133(5) Uani 1 1 d . . . . .
H3 H 0.321653 0.281588 0.081121 0.159 Uiso 1 1 calc R U . . .
C4 C 0.3877(6) 0.3177(4) 0.0591(9) 0.143(6) Uani 1 1 d . . . . .
H4 H 0.390801 0.292335 0.049359 0.172 Uiso 1 1 calc R U . . .
C5 C 0.4240(5) 0.3597(4) 0.0538(7) 0.126(5) Uani 1 1 d . . . . .
H5 H 0.452035 0.363150 0.040781 0.151 Uiso 1 1 calc R U . . .
C6 C 0.4207(4) 0.3982(4) 0.0672(7) 0.106(4) Uani 1 1 d . . . . .
C7 C 0.3793(5) 0.3929(3) 0.0881(7) 0.109(4) Uani 1 1 d . . . . .
C8 C 0.4608(4) 0.4405(4) 0.0651(7) 0.112(4) Uani 1 1 d . . . . .
H8 H 0.487688 0.440867 0.053620 0.134 Uiso 1 1 calc R U . . .
C9 C 0.5095(4) 0.5538(3) 0.1067(7) 0.102(4) Uani 1 1 d . . . . .
C10 C 0.4431(3) 0.5903(3) 0.1745(5) 0.075(3) Uani 1 1 d . . . . .
H10 H 0.415108 0.564071 0.165804 0.091 Uiso 1 1 calc R U . . .
C11 C 0.4416(3) 0.6256(3) 0.2107(5) 0.075(3) Uani 1 1 d . . . . .
C12 C 0.3985(3) 0.6168(3) 0.2259(6) 0.088(3) Uani 1 1 d . . . . .
H12 H 0.373453 0.589328 0.212228 0.106 Uiso 1 1 calc R U . . .
C13 C 0.3910(3) 0.6456(3) 0.2592(6) 0.098(4) Uani 1 1 d . . . . .
H13 H 0.361044 0.638918 0.267347 0.118 Uiso 1 1 calc R U . . .
C14 C 0.4272(3) 0.6850(3) 0.2816(6) 0.093(3) Uani 1 1 d . . . . .
H14 H 0.422532 0.705127 0.306634 0.112 Uiso 1 1 calc R U . . .
C15 C 0.4708(3) 0.6945(3) 0.2667(5) 0.078(3) Uani 1 1 d . . . . .
C16 C 0.4789(3) 0.6659(3) 0.2313(5) 0.072(2) Uani 1 1 d . . . . .
C17 C 0.5036(3) 0.7650(4) 0.3222(6) 0.103(4) Uani 1 1 d . . . . .
H17A H 0.533301 0.789733 0.334344 0.154 Uiso 1 1 calc R U . . .
H17B H 0.485757 0.750714 0.359534 0.154 Uiso 1 1 calc R U . . .
H17C H 0.488157 0.776902 0.296834 0.154 Uiso 1 1 calc R U . . .
Gd1 Gd 0.31518(2) 0.42114(2) 0.16529(3) 0.0929(3) Uani 1 1 d . . . . .
Mn1 Mn 0.40797(6) 0.49721(5) 0.07836(9) 0.0933(5) Uani 1 1 d . . . . .
N1 N 0.4637(3) 0.4787(3) 0.0776(5) 0.104(3) Uani 1 1 d . . . . .
N2 N 0.5045(3) 0.5161(3) 0.0778(6) 0.115(4) Uani 1 1 d . . . . .
H2 H 0.527585 0.516319 0.059563 0.138 Uiso 1 1 calc R U . . .
N3 N 0.4697(3) 0.5519(2) 0.1203(5) 0.088(3) Uani 1 1 d . . . . .
N4 N 0.4790(2) 0.5913(2) 0.1530(4) 0.080(2) Uani 1 1 d . . . . .
N5 N 0.3716(3) 0.4843(3) 0.2633(6) 0.103(3) Uani 1 1 d . . . . .
N6 N 0.3899(6) 0.4804(6) -0.0526(9) 0.138(5) Uani 1 1 d . . . . .
O1 O 0.3044(3) 0.3473(2) 0.1168(5) 0.122(3) Uani 1 1 d . . . . .
O2 O 0.3727(2) 0.4270(2) 0.1039(4) 0.102(2) Uani 1 1 d . . . . .
O3 O 0.5482(3) 0.5849(3) 0.1175(5) 0.115(3) Uani 1 1 d . . . . .
O4 O 0.52155(18) 0.6787(2) 0.2163(3) 0.0812(18) Uani 1 1 d . . . . .
O5 O 0.5088(2) 0.7329(2) 0.2874(4) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.2682(4) 0.4009(3) 0.0725(5) 0.134(3) Uani 1 1 d . . . . .
O8 O 0.3900(2) 0.4755(2) 0.2197(5) 0.102(2) Uani 1 1 d . . . . .
O9 O 0.3298(3) 0.4646(3) 0.2641(4) 0.107(2) Uani 1 1 d . . . . .
O10 O 0.3938(4) 0.5106(3) 0.3058(6) 0.154(4) Uani 1 1 d . . . . .
O11 O 0.4280(4) 0.5035(4) -0.0279(6) 0.142(4) Uani 1 1 d . . . . .
O12 O 0.3855(7) 0.4732(7) -0.1072(8) 0.232(9) Uani 1 1 d . . . . .
O13 O 0.3583(4) 0.4644(4) -0.0156(6) 0.145(4) Uani 1 1 d . . . . .
O7 O 0.3388(3) 0.3818(2) 0.2400(5) 0.136(4) Uani 1 1 d D . . . .
C18A C 0.3782(7) 0.3806(7) 0.2498(16) 0.132(7) Uani 0.5 1 d D . P A 1
H18A H 0.389333 0.391495 0.292301 0.158 Uiso 0.5 1 calc R U P A 1
H18B H 0.401372 0.401237 0.220059 0.158 Uiso 0.5 1 calc R U P A 1
C19A C 0.3711(10) 0.3332(5) 0.2418(11) 0.294(8) Uani 0.5 1 d DG . P A 1
C20A C 0.4057(8) 0.3237(7) 0.2330(12) 0.294(8) Uani 0.5 1 d G . P A 1
H20A H 0.434156 0.346435 0.218188 0.352 Uiso 0.5 1 calc R U P A 1
C21A C 0.3985(8) 0.2809(8) 0.2459(12) 0.294(8) Uani 0.5 1 d G . P A 1
H21A H 0.422129 0.274370 0.239853 0.352 Uiso 0.5 1 calc R U P A 1
C22A C 0.3568(9) 0.2476(6) 0.2676(11) 0.294(8) Uani 0.5 1 d G . P A 1
H22A H 0.351964 0.218339 0.276356 0.352 Uiso 0.5 1 calc R U P A 1
C23A C 0.3223(7) 0.2571(6) 0.2764(12) 0.294(8) Uani 0.5 1 d G . P A 1
H23A H 0.293824 0.234374 0.291195 0.352 Uiso 0.5 1 calc R U P A 1
C24A C 0.3295(8) 0.2999(8) 0.2635(10) 0.294(8) Uani 0.5 1 d G . P A 1
H24A H 0.305851 0.306439 0.269531 0.352 Uiso 0.5 1 calc R U P A 1
C18B C 0.3166(8) 0.3355(6) 0.2522(17) 0.132(7) Uani 0.5 1 d D . P A 2
H18C H 0.294935 0.322688 0.217384 0.158 Uiso 0.5 1 calc R U P A 2
H18D H 0.298005 0.332522 0.289044 0.158 Uiso 0.5 1 calc R U P A 2
C19B C 0.3295(8) 0.2999(8) 0.2635(10) 0.294(8) Uani 0.5 1 d DG . P A 2
C20B C 0.3711(10) 0.3332(5) 0.2418(11) 0.294(8) Uani 0.5 1 d G . P A 2
H20B H 0.376017 0.362470 0.233027 0.352 Uiso 0.5 1 calc R U P A 2
C21B C 0.4057(8) 0.3237(7) 0.2330(12) 0.294(8) Uani 0.5 1 d G . P A 2
H21B H 0.434156 0.346435 0.218188 0.352 Uiso 0.5 1 calc R U P A 2
C22B C 0.3985(8) 0.2809(8) 0.2459(12) 0.294(8) Uani 0.5 1 d G . P A 2
H22B H 0.422129 0.274370 0.239853 0.352 Uiso 0.5 1 calc R U P A 2
C23B C 0.3568(9) 0.2476(6) 0.2676(11) 0.294(8) Uani 0.5 1 d G . P A 2
H23B H 0.351964 0.218339 0.276356 0.352 Uiso 0.5 1 calc R U P A 2
C24B C 0.3223(7) 0.2571(6) 0.2764(12) 0.294(8) Uani 0.5 1 d G . P A 2
H24B H 0.293824 0.234374 0.291195 0.352 Uiso 0.5 1 calc R U P A 2
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
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C7 113.6(9) . . ?
O1 C2 C3 124.7(12) . . ?
C7 C2 C3 121.7(13) . . ?
C4 C3 C2 118.7(13) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C5 C4 C3 121.4(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 121.1(13) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C7 119.4(12) . . ?
C5 C6 C8 117.6(11) . . ?
C7 C6 C8 122.6(9) . . ?
O2 C7 C2 117.8(11) . . ?
O2 C7 C6 124.5(11) . . ?
C2 C7 C6 117.7(9) . . ?
N1 C8 C6 125.3(11) . . ?
N1 C8 H8 117.4 . . ?
C6 C8 H8 117.4 . . ?
O3 C9 N3 127.9(10) . . ?
O3 C9 N2 118.2(9) . . ?
N3 C9 N2 113.9(10) . . ?
N4 C10 C11 126.4(8) . . ?
N4 C10 H10 116.8 . . ?
C11 C10 H10 116.8 . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 C10 114.7(8) . . ?
C16 C11 C10 126.3(7) . . ?
C13 C12 C11 122.6(9) . . ?
C13 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C12 C13 C14 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 118.6(9) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 O5 115.2(7) . . ?
C16 C15 C14 122.3(9) . . ?
O5 C15 C14 122.5(9) . . ?
O4 C16 C15 118.5(8) . . ?
O4 C16 C11 123.5(8) . . ?
C15 C16 C11 117.9(7) . . ?
O5 C17 H17A 109.5 . . ?
O5 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O5 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 Gd1 O2 142.3(3) 14_455 . ?
O3 Gd1 O4 140.4(2) 14_455 14_455 ?
O2 Gd1 O4 74.2(2) . 14_455 ?
O3 Gd1 O6 86.0(4) 14_455 . ?
O2 Gd1 O6 88.2(3) . . ?
O4 Gd1 O6 79.5(3) 14_455 . ?
O3 Gd1 O7 73.7(3) 14_455 . ?
O2 Gd1 O7 85.5(3) . . ?
O4 Gd1 O7 138.6(2) 14_455 . ?
O6 Gd1 O7 136.5(3) . . ?
O3 Gd1 O9 83.2(3) 14_455 . ?
O2 Gd1 O9 122.0(3) . . ?
O4 Gd1 O9 85.2(3) 14_455 . ?
O6 Gd1 O9 140.7(3) . . ?
O7 Gd1 O9 75.5(3) . . ?
O3 Gd1 N4 65.7(2) 14_455 14_455 ?
O2 Gd1 N4 145.6(3) . 14_455 ?
O4 Gd1 N4 74.7(2) 14_455 14_455 ?
O6 Gd1 N4 71.7(3) . 14_455 ?
O7 Gd1 N4 128.3(3) . 14_455 ?
O9 Gd1 N4 69.4(3) . 14_455 ?
O3 Gd1 O8 124.3(3) 14_455 . ?
O2 Gd1 O8 72.4(3) . . ?
O4 Gd1 O8 71.8(2) 14_455 . ?
O6 Gd1 O8 148.7(3) . . ?
O7 Gd1 O8 67.7(2) . . ?
O9 Gd1 O8 49.7(3) . . ?
N4 Gd1 O8 111.2(2) 14_455 . ?
O3 Gd1 O1 80.0(3) 14_455 . ?
O2 Gd1 O1 63.3(3) . . ?
O4 Gd1 O1 126.6(3) 14_455 . ?
O6 Gd1 O1 68.9(3) . . ?
O7 Gd1 O1 69.9(3) . . ?
O9 Gd1 O1 144.5(3) . . ?
N4 Gd1 O1 128.7(2) 14_455 . ?
O8 Gd1 O1 119.6(3) . . ?
O3 Gd1 N5 104.4(3) 14_455 . ?
O2 Gd1 N5 97.3(3) . . ?
O4 Gd1 N5 76.9(3) 14_455 . ?
O6 Gd1 N5 153.2(2) . . ?
O7 Gd1 N5 70.2(3) . . ?
O9 Gd1 N5 24.7(3) . . ?
N4 Gd1 N5 89.9(3) 14_455 . ?
O8 Gd1 N5 25.0(3) . . ?
O1 Gd1 N5 136.6(3) . . ?
O3 Gd1 Mn1 175.9(2) 14_455 . ?
O2 Gd1 Mn1 37.12(15) . . ?
O4 Gd1 Mn1 38.43(15) 14_455 . ?
O6 Gd1 Mn1 89.9(3) . . ?
O7 Gd1 Mn1 109.3(2) . . ?
O9 Gd1 Mn1 100.09(19) . . ?
N4 Gd1 Mn1 113.13(16) 14_455 . ?
O8 Gd1 Mn1 59.7(2) . . ?
O1 Gd1 Mn1 98.4(2) . . ?
N5 Gd1 Mn1 79.4(2) . . ?
O2 Mn1 N3 127.6(3) . . ?
O2 Mn1 O4 79.3(2) . 14_455 ?
N3 Mn1 O4 113.9(3) . 14_455 ?
O2 Mn1 N1 76.9(3) . . ?
N3 Mn1 N1 70.1(3) . . ?
O4 Mn1 N1 151.1(3) 14_455 . ?
O2 Mn1 O5 144.7(3) . 14_455 ?
N3 Mn1 O5 82.0(3) . 14_455 ?
O4 Mn1 O5 70.1(2) 14_455 14_455 ?
N1 Mn1 O5 137.1(3) . 14_455 ?
O2 Mn1 O11 108.9(3) . . ?
N3 Mn1 O11 102.0(4) . . ?
O4 Mn1 O11 126.7(3) 14_455 . ?
N1 Mn1 O11 77.0(4) . . ?
O5 Mn1 O11 77.7(3) 14_455 . ?
O2 Mn1 O13 80.2(4) . . ?
N3 Mn1 O13 149.1(4) . . ?
O4 Mn1 O13 81.4(4) 14_455 . ?
N1 Mn1 O13 110.0(4) . . ?
O5 Mn1 O13 78.4(3) 14_455 . ?
O11 Mn1 O13 50.6(4) . . ?
O2 Mn1 Gd1 40.0(2) . . ?
N3 Mn1 Gd1 123.2(2) . . ?
O4 Mn1 Gd1 40.67(15) 14_455 . ?
N1 Mn1 Gd1 111.8(2) . . ?
O5 Mn1 Gd1 110.66(17) 14_455 . ?
O11 Mn1 Gd1 134.6(3) . . ?
O13 Mn1 Gd1 86.3(3) . . ?
C8 N1 N2 119.0(9) . . ?
C8 N1 Mn1 129.0(9) . . ?
N2 N1 Mn1 110.4(5) . . ?
N1 N2 C9 118.8(8) . . ?
N1 N2 H2 120.6 . . ?
C9 N2 H2 120.6 . . ?
C9 N3 N4 108.7(8) . . ?
C9 N3 Mn1 117.6(7) . . ?
N4 N3 Mn1 133.0(5) . . ?
C10 N4 N3 113.2(7) . . ?
C10 N4 Gd1 130.3(6) . 15 ?
N3 N4 Gd1 116.2(5) . 15 ?
O10 N5 O9 120.2(13) . . ?
O10 N5 O8 122.0(11) . . ?
O9 N5 O8 117.8(11) . . ?
O10 N5 Gd1 177.3(10) . . ?
O9 N5 Gd1 57.1(6) . . ?
O8 N5 Gd1 60.7(6) . . ?
O12 N6 O13 124(2) . . ?
O12 N6 O11 122(2) . . ?
O13 N6 O11 114.4(17) . . ?
C2 O1 C1 118.8(10) . . ?
C2 O1 Gd1 115.6(6) . . ?
C1 O1 Gd1 125.2(9) . . ?
C7 O2 Mn1 131.6(8) . . ?
C7 O2 Gd1 125.5(7) . . ?
Mn1 O2 Gd1 102.8(2) . . ?
C9 O3 Gd1 121.4(6) . 15 ?
C16 O4 Mn1 120.2(6) . 15 ?
C16 O4 Gd1 138.2(6) . 15 ?
Mn1 O4 Gd1 100.9(2) 15 15 ?
C15 O5 C17 119.0(7) . . ?
C15 O5 Mn1 115.8(5) . 15 ?
C17 O5 Mn1 125.0(6) . 15 ?
N5 O8 Gd1 94.3(6) . . ?
N5 O9 Gd1 98.2(8) . . ?
N6 O11 Mn1 100.9(11) . . ?
N6 O13 Mn1 94.2(12) . . ?
C18A O7 Gd1 134.6(14) . . ?
C18B O7 Gd1 126.6(13) . . ?
O7 C18A C19A 112.1(18) . . ?
O7 C18A H18A 109.2 . . ?
C19A C18A H18A 109.2 . . ?
O7 C18A H18B 109.2 . . ?
C19A C18A H18B 109.2 . . ?
H18A C18A H18B 107.9 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C18A 124.4(19) . . ?
C24A C19A C18A 113(2) . . ?
C21A C20A C19A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
O7 C18B C19B 137(2) . . ?
O7 C18B C20B 92.0(14) . . ?
C19B C18B C20B 45.8(9) . . ?
O7 C18B H18C 102.9 . . ?
C19B C18B H18C 102.9 . . ?
C20B C18B H18C 115.0 . . ?
O7 C18B H18D 102.9 . . ?
C19B C18B H18D 102.9 . . ?
C20B C18B H18D 132.7 . . ?
H18C C18B H18D 105.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B C18B 83.0(19) . . ?
C24B C19B C18B 156.5(19) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B C18B 51.1(11) . . ?
C21B C20B C18B 170.1(12) . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C18B C20B H20B 69.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
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
C1 O1 1.432(15) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 O1 1.384(15) . ?
C2 C7 1.394(17) . ?
C2 C3 1.419(15) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(17) . ?
C6 C8 1.415(17) . ?
C7 O2 1.341(11) . ?
C8 N1 1.289(12) . ?
C8 H8 0.9500 . ?
C9 O3 1.242(13) . ?
C9 N3 1.365(12) . ?
C9 N2 1.366(13) . ?
C10 N4 1.299(10) . ?
C10 C11 1.462(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(11) . ?
C11 C16 1.405(12) . ?
C12 C13 1.346(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(13) . ?
C15 O5 1.383(11) . ?
C16 O4 1.341(9) . ?
C17 O5 1.416(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Gd1 O3 2.279(8) 14_455 ?
Gd1 O2 2.298(8) . ?
Gd1 O4 2.312(6) 14_455 ?
Gd1 O6 2.439(10) . ?
Gd1 O7 2.482(8) . ?
Gd1 O9 2.500(9) . ?
Gd1 N4 2.512(7) 14_455 ?
Gd1 O8 2.579(8) . ?
Gd1 O1 2.589(7) . ?
Gd1 N5 2.948(12) . ?
Gd1 Mn1 3.4830(18) . ?
Mn1 O2 2.156(6) . ?
Mn1 N3 2.201(9) . ?
Mn1 O4 2.205(6) 14_455 ?
Mn1 N1 2.296(8) . ?
Mn1 O5 2.331(6) 14_455 ?
Mn1 O11 2.368(13) . ?
Mn1 O13 2.518(11) . ?
N1 N2 1.345(13) . ?
N2 H2 0.8800 . ?
N3 N4 1.410(10) . ?
N5 O10 1.244(13) . ?
N5 O9 1.244(11) . ?
N5 O8 1.248(13) . ?
N6 O12 1.195(18) . ?
N6 O13 1.232(17) . ?
N6 O11 1.257(18) . ?
O7 C18A 1.385(16) . ?
O7 C18B 1.402(16) . ?
C18A C19A 1.530(16) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C18B C19B 1.508(16) . ?
C18B C20B 1.92(4) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C2 C3 C4 -176.8(16) . . . . ?
C7 C2 C3 C4 2(3) . . . . ?
C2 C3 C4 C5 -1(3) . . . . ?
C3 C4 C5 C6 -1(3) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C5 C6 C8 175.2(16) . . . . ?
O1 C2 C7 O2 -1(2) . . . . ?
C3 C2 C7 O2 -180.0(13) . . . . ?
O1 C2 C7 C6 177.8(13) . . . . ?
C3 C2 C7 C6 -1(2) . . . . ?
C5 C6 C7 O2 177.9(13) . . . . ?
C8 C6 C7 O2 5(2) . . . . ?
C5 C6 C7 C2 -1(2) . . . . ?
C8 C6 C7 C2 -173.8(14) . . . . ?
C5 C6 C8 N1 -178.2(14) . . . . ?
C7 C6 C8 N1 -5(2) . . . . ?
N4 C10 C11 C12 177.5(10) . . . . ?
N4 C10 C11 C16 -3.3(17) . . . . ?
C16 C11 C12 C13 0.5(18) . . . . ?
C10 C11 C12 C13 179.8(11) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 2.5(19) . . . . ?
C13 C14 C15 C16 -0.8(18) . . . . ?
C13 C14 C15 O5 -179.5(11) . . . . ?
O5 C15 C16 O4 -4.8(14) . . . . ?
C14 C15 C16 O4 176.5(10) . . . . ?
O5 C15 C16 C11 177.7(9) . . . . ?
C14 C15 C16 C11 -1.0(16) . . . . ?
C12 C11 C16 O4 -176.2(9) . . . . ?
C10 C11 C16 O4 4.6(16) . . . . ?
C12 C11 C16 C15 1.2(15) . . . . ?
C10 C11 C16 C15 -178.0(10) . . . . ?
C6 C8 N1 N2 175.7(14) . . . . ?
C6 C8 N1 Mn1 -20(2) . . . . ?
C8 N1 N2 C9 -162.5(13) . . . . ?
Mn1 N1 N2 C9 30.7(14) . . . . ?
O3 C9 N2 N1 165.8(12) . . . . ?
N3 C9 N2 N1 -13.9(17) . . . . ?
O3 C9 N3 N4 -3.0(18) . . . . ?
N2 C9 N3 N4 176.7(10) . . . . ?
O3 C9 N3 Mn1 168.5(11) . . . . ?
N2 C9 N3 Mn1 -11.8(14) . . . . ?
C11 C10 N4 N3 179.2(9) . . . . ?
C11 C10 N4 Gd1 5.0(15) . . . 15 ?
C9 N3 N4 C10 -172.3(9) . . . . ?
Mn1 N3 N4 C10 18.0(13) . . . . ?
C9 N3 N4 Gd1 2.8(11) . . . 15 ?
Mn1 N3 N4 Gd1 -166.8(5) . . . 15 ?
C7 C2 O1 C1 173.0(15) . . . . ?
C3 C2 O1 C1 -8(2) . . . . ?
C7 C2 O1 Gd1 -13.8(16) . . . . ?
C3 C2 O1 Gd1 165.4(12) . . . . ?
C2 C7 O2 Mn1 -158.3(10) . . . . ?
C6 C7 O2 Mn1 23(2) . . . . ?
C2 C7 O2 Gd1 18.7(18) . . . . ?
C6 C7 O2 Gd1 -159.7(10) . . . . ?
N3 C9 O3 Gd1 1.5(19) . . . 15 ?
N2 C9 O3 Gd1 -178.2(9) . . . 15 ?
C15 C16 O4 Mn1 5.5(12) . . . 15 ?
C11 C16 O4 Mn1 -177.1(7) . . . 15 ?
C15 C16 O4 Gd1 173.6(7) . . . 15 ?
C11 C16 O4 Gd1 -9.0(15) . . . 15 ?
C16 C15 O5 C17 177.6(10) . . . . ?
C14 C15 O5 C17 -3.7(16) . . . . ?
C16 C15 O5 Mn1 2.0(12) . . . 15 ?
C14 C15 O5 Mn1 -179.3(9) . . . 15 ?
O10 N5 O8 Gd1 180.0(10) . . . . ?
O9 N5 O8 Gd1 2.2(9) . . . . ?
O10 N5 O9 Gd1 179.9(9) . . . . ?
O8 N5 O9 Gd1 -2.3(10) . . . . ?
O12 N6 O11 Mn1 -176.0(13) . . . . ?
O13 N6 O11 Mn1 0.6(13) . . . . ?
O12 N6 O13 Mn1 176.0(14) . . . . ?
O11 N6 O13 Mn1 -0.5(12) . . . . ?
Gd1 O7 C18A C19A -119.0(18) . . . . ?
O7 C18A C19A C20A 162.7(17) . . . . ?
O7 C18A C19A C24A -37(3) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C21A 159(2) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C18A C19A C24A C23A -162(2) . . . . ?
Gd1 O7 C18B C19B 139(3) . . . . ?
Gd1 O7 C18B C20B 129.9(11) . . . . ?
O7 C18B C19B C20B -13(4) . . . . ?
O7 C18B C19B C24B 178(3) . . . . ?
C20B C18B C19B C24B -169(4) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C18B C19B C20B C21B -175(2) . . . . ?
C24B C19B C20B C18B 175(2) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C18B C19B C24B C23B 167(5) . . . . ?
