#------------------------------------------------------------------------------
#$Date: 2022-10-05 17:55:02 +0300 (Wed, 05 Oct 2022) $
#$Revision: 278363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711426.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_7711426
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         'C52 H74 Gd2 Mn2 N8 O20, 4(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C56 H94 Gd2 Mn2 N8 O26'
_chemical_formula_weight         1719.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                111.133(5)
_cell_angle_beta                 105.343(5)
_cell_angle_gamma                98.898(5)
_cell_formula_units_Z            1
_cell_length_a                   11.079(5)
_cell_length_b                   12.456(5)
_cell_length_c                   14.319(5)
_cell_measurement_reflns_used    5018
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.8470
_cell_measurement_theta_min      4.0290
_cell_volume                     1707.4(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.863
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    16.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.809
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6808
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0842P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1411
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5774
_reflns_number_total             6808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01869a2.cif
_cod_data_source_block           Compound8
_cod_database_code               7711426
_shelx_shelxl_version_number     2018/3
_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, -y, -z'
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
Gd1 Gd 0.37804(3) 0.60754(3) 0.00814(2) 0.02043(11) Uani 1 1 d . . . . .
Mn1 Mn 0.62468(8) 0.86375(7) 0.20753(7) 0.02162(18) Uani 1 1 d . . . . .
C1A C 0.3412(6) 0.5434(5) -0.2571(4) 0.0271(12) Uani 1 1 d . . . . .
H4A H 0.322632 0.604651 -0.279727 0.041 Uiso 1 1 calc R U . . .
H4B H 0.262163 0.496298 -0.259554 0.041 Uiso 1 1 calc R U . . .
H4C H 0.377392 0.492688 -0.303770 0.041 Uiso 1 1 calc R U . . .
C1P C 0.2851(5) 0.3524(5) -0.1151(5) 0.0225(11) Uani 1 1 d . . . . .
C1S C 1.0402(15) 0.3455(15) 0.4904(13) 0.100(4) Uani 1 1 d . U . . .
H1S1 H 0.985823 0.397311 0.484276 0.150 Uiso 1 1 calc R U . . .
H1S2 H 1.061806 0.315151 0.426879 0.150 Uiso 1 1 calc R U . . .
H1S3 H 1.118716 0.389569 0.551104 0.150 Uiso 1 1 calc R U . . .
C2A C 0.5358(5) 0.6952(5) -0.1269(4) 0.0214(10) Uani 1 1 d . . . . .
C2S C 0.9062(13) 0.2335(10) 0.7328(12) 0.121(7) Uani 1 1 d D . . . .
H2S1 H 0.945575 0.168822 0.725456 0.182 Uiso 1 1 calc R U . . .
H2S2 H 0.819938 0.203878 0.680618 0.182 Uiso 1 1 calc R U . . .
H2S3 H 0.901587 0.266926 0.803077 0.182 Uiso 1 1 calc R U . . .
C3A C 0.5655(5) 0.7961(5) -0.0312(5) 0.0236(11) Uani 1 1 d . . . . .
C4A C 0.6604(6) 0.8975(5) -0.0124(5) 0.0264(12) Uani 1 1 d . . . . .
C5A C 0.7293(6) 0.8919(6) -0.0808(5) 0.0305(13) Uani 1 1 d . . . . .
H063 H 0.793772 0.959601 -0.065235 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7056(6) 0.7884(6) -0.1722(5) 0.0307(13) Uani 1 1 d . . . . .
C7A C 0.6046(6) 0.6901(5) -0.1970(5) 0.0253(11) Uani 1 1 d . . . . .
H057 H 0.582585 0.621400 -0.259754 0.030 Uiso 1 1 calc R U . . .
C8A C 0.7846(7) 0.7823(7) -0.2444(6) 0.0387(15) Uani 1 1 d . . . . .
H04R H 0.859436 0.756413 -0.220342 0.058 Uiso 1 1 calc R U . . .
H04S H 0.812483 0.860108 -0.242609 0.058 Uiso 1 1 calc R U . . .
H04T H 0.731975 0.726382 -0.316156 0.058 Uiso 1 1 calc R U . . .
C9A C 0.6767(6) 1.0145(5) 0.0774(5) 0.0296(12) Uani 1 1 d . . . . .
H04C H 0.728775 1.078269 0.069175 0.035 Uiso 1 1 calc R U . . .
H04D H 0.591564 1.027899 0.071225 0.035 Uiso 1 1 calc R U . . .
C10A C 0.8777(6) 1.0270(7) 0.2035(6) 0.0397(16) Uani 1 1 d . . . . .
H2A H 0.919065 1.092822 0.192527 0.060 Uiso 1 1 calc R U . . .
H2B H 0.883231 0.953372 0.153742 0.060 Uiso 1 1 calc R U . . .
H2C H 0.920796 1.037292 0.275075 0.060 Uiso 1 1 calc R U . . .
C11A C 0.7292(7) 1.1370(5) 0.2624(5) 0.0335(14) Uani 1 1 d . . . . .
H5A H 0.750230 1.199780 0.239666 0.040 Uiso 1 1 calc R U . . .
H5B H 0.791854 1.159912 0.332898 0.040 Uiso 1 1 calc R U . . .
C12A C 0.5940(7) 1.1241(6) 0.2679(5) 0.0337(13) Uani 1 1 d . . . . .
H07D H 0.590393 1.199341 0.318484 0.040 Uiso 1 1 calc R U . . .
H07E H 0.532015 1.105916 0.198428 0.040 Uiso 1 1 calc R U . . .
C13A C 0.4150(7) 0.9882(7) 0.2734(6) 0.0391(15) Uani 1 1 d . . . . .
H28A H 0.393360 0.923622 0.293021 0.059 Uiso 1 1 calc R U . . .
H28B H 0.372997 0.961352 0.197925 0.059 Uiso 1 1 calc R U . . .
H28C H 0.385856 1.053918 0.311160 0.059 Uiso 1 1 calc R U . . .
C14A C 0.6242(7) 1.0719(5) 0.4179(5) 0.0314(13) Uani 1 1 d . . . . .
H04A H 0.575412 1.117958 0.455647 0.038 Uiso 1 1 calc R U . . .
H04B H 0.710431 1.124183 0.439023 0.038 Uiso 1 1 calc R U . . .
C15A C 0.6358(7) 0.9675(6) 0.4481(5) 0.0318(13) Uani 1 1 d . . . . .
H6A H 0.683878 0.998203 0.523933 0.038 Uiso 1 1 calc R U . . .
H6B H 0.549454 0.919779 0.433589 0.038 Uiso 1 1 calc R U . . .
C16A C 0.8443(6) 0.9487(7) 0.4308(6) 0.0370(15) Uani 1 1 d . . . . .
H07A H 0.860898 1.026837 0.431151 0.056 Uiso 1 1 calc R U . . .
H07B H 0.884858 0.900218 0.386839 0.056 Uiso 1 1 calc R U . . .
H07C H 0.879404 0.955847 0.502317 0.056 Uiso 1 1 calc R U . . .
C17A C 0.6827(6) 0.7757(5) 0.3959(5) 0.0274(12) Uani 1 1 d . . . . .
H06D H 0.728910 0.790128 0.468912 0.033 Uiso 1 1 calc R U . . .
H06E H 0.721944 0.725238 0.350780 0.033 Uiso 1 1 calc R U . . .
C18A C 0.5430(6) 0.7079(5) 0.3650(5) 0.0264(12) Uani 1 1 d . . . . .
C19A C 0.4558(6) 0.6723(5) 0.2611(4) 0.0223(11) Uani 1 1 d . . . . .
C20A C 0.3331(6) 0.5907(5) 0.2303(5) 0.0253(11) Uani 1 1 d . . . . .
C21A C 0.2931(6) 0.5564(6) 0.3009(5) 0.0301(12) Uani 1 1 d . . . . .
H051 H 0.210425 0.505412 0.278900 0.036 Uiso 1 1 calc R U . . .
C22A C 0.3776(7) 0.5985(6) 0.4058(5) 0.0332(14) Uani 1 1 d . . . . .
C23A C 0.5014(7) 0.6703(5) 0.4349(5) 0.0299(13) Uani 1 1 d . . . . .
H055 H 0.559435 0.694461 0.503655 0.036 Uiso 1 1 calc R U . . .
C24A C 0.3330(9) 0.5631(7) 0.4847(6) 0.0456(18) Uani 1 1 d . . . . .
H06A H 0.406811 0.561653 0.537085 0.068 Uiso 1 1 calc R U . . .
H06B H 0.271671 0.485064 0.447438 0.068 Uiso 1 1 calc R U . . .
H06C H 0.292261 0.620291 0.519533 0.068 Uiso 1 1 calc R U . . .
C25A C 0.1379(6) 0.4575(7) 0.0835(6) 0.0385(16) Uani 1 1 d . . . . .
H05A H 0.152299 0.386582 0.091036 0.058 Uiso 1 1 calc R U . . .
H05B H 0.093494 0.437902 0.009587 0.058 Uiso 1 1 calc R U . . .
H05C H 0.085562 0.489515 0.124449 0.058 Uiso 1 1 calc R U . . .
N1A N 0.7389(5) 1.0232(5) 0.1868(4) 0.0285(10) Uani 1 1 d . . . . .
N1C N 0.1689(5) 0.7257(5) -0.0364(5) 0.0369(13) Uani 1 1 d . . . . .
N2A N 0.5575(5) 1.0276(4) 0.3013(4) 0.0298(11) Uani 1 1 d . . . . .
N3A N 0.7025(5) 0.8921(5) 0.3877(4) 0.0283(10) Uani 1 1 d . . . . .
O1A O 0.4334(4) 0.5981(4) -0.1494(3) 0.0255(8) Uani 1 1 d . . . . .
O1C O 0.2235(5) 0.7272(6) 0.0546(5) 0.0479(13) Uani 1 1 d . . . . .
O1P O 0.7518(4) 0.7552(3) 0.1740(3) 0.0261(8) Uani 1 1 d . . . . .
O1S O 0.9713(10) 0.2462(9) 0.5038(8) 0.094(3) Uani 1 1 d . U . . .
H1S H 0.970431 0.290209 0.569854 0.141 Uiso 1 1 d . U . . .
O1W O -0.0060(13) 0.5580(19) -0.3118(12) 0.190(9) Uani 1 1 d . . . . .
H1W1 H 0.080622 0.603336 -0.259303 0.284 Uiso 1 1 d . U . . .
H2W1 H -0.024142 0.499816 -0.300967 0.284 Uiso 1 1 d . U . . .
O2A O 0.5022(4) 0.7964(3) 0.0374(3) 0.0226(8) Uani 1 1 d . . . . .
O2C O 0.2096(5) 0.6683(4) -0.1101(4) 0.0376(10) Uani 1 1 d . . . . .
O2P O 0.4007(4) 0.4079(3) -0.0398(3) 0.0233(8) Uani 1 1 d . . . . .
O2S O 0.9840(6) 0.3253(8) 0.7163(6) 0.084(3) Uani 1 1 d D . . . .
H2S H 1.067708 0.364754 0.751923 0.125 Uiso 1 1 d . U . . .
O3A O 0.4833(4) 0.7090(3) 0.1897(3) 0.0250(8) Uani 1 1 d . . . . .
O3C O 0.0842(5) 0.7747(5) -0.0520(6) 0.0518(14) Uani 1 1 d . . . . .
O3P O 0.2137(4) 0.4259(4) -0.1231(3) 0.0248(8) Uani 1 1 d . . . . .
O4A O 0.2617(4) 0.5457(4) 0.1216(3) 0.0276(9) 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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'
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 Gd1 O2A 73.95(14) . . ?
O3A Gd1 O2P 106.34(14) . . ?
O2A Gd1 O2P 137.32(14) . . ?
O3A Gd1 O3P 140.77(14) . . ?
O2A Gd1 O3P 144.67(14) . . ?
O2P Gd1 O3P 54.11(13) . . ?
O3A Gd1 O2P 74.41(15) . 2_665 ?
O2A Gd1 O2P 75.18(14) . 2_665 ?
O2P Gd1 O2P 64.48(15) . 2_665 ?
O3P Gd1 O2P 114.24(14) . 2_665 ?
O3A Gd1 O1A 134.84(14) . . ?
O2A Gd1 O1A 68.74(14) . . ?
O2P Gd1 O1A 85.66(14) . . ?
O3P Gd1 O1A 81.57(14) . . ?
O2P Gd1 O1A 72.24(14) 2_665 . ?
O3A Gd1 O1C 80.45(17) . . ?
O2A Gd1 O1C 81.31(18) . . ?
O2P Gd1 O1C 141.36(17) . . ?
O3P Gd1 O1C 96.30(18) . . ?
O2P Gd1 O1C 149.36(17) 2_665 . ?
O1A Gd1 O1C 116.93(16) . . ?
O3A Gd1 O4A 64.91(14) . . ?
O2A Gd1 O4A 130.99(13) . . ?
O2P Gd1 O4A 81.30(14) . . ?
O3P Gd1 O4A 77.74(14) . . ?
O2P Gd1 O4A 115.51(14) 2_665 . ?
O1A Gd1 O4A 159.28(13) . . ?
O1C Gd1 O4A 67.06(16) . . ?
O3A Gd1 O2C 126.59(16) . . ?
O2A Gd1 O2C 78.92(15) . . ?
O2P Gd1 O2C 124.43(14) . . ?
O3P Gd1 O2C 72.98(15) . . ?
O2P Gd1 O2C 139.67(15) 2_665 . ?
O1A Gd1 O2C 69.77(16) . . ?
O1C Gd1 O2C 50.25(17) . . ?
O4A Gd1 O2C 104.81(16) . . ?
O3A Gd1 C1P 127.22(15) . . ?
O2A Gd1 C1P 149.45(15) . . ?
O2P Gd1 C1P 27.11(14) . . ?
O3P Gd1 C1P 27.04(15) . . ?
O2P Gd1 C1P 88.96(14) 2_665 . ?
O1A Gd1 C1P 81.70(15) . . ?
O1C Gd1 C1P 120.56(18) . . ?
O4A Gd1 C1P 79.35(15) . . ?
O2C Gd1 C1P 98.43(16) . . ?
O3A Gd1 N1C 103.58(17) . . ?
O2A Gd1 N1C 78.98(14) . . ?
O2P Gd1 N1C 138.19(15) . . ?
O3P Gd1 N1C 84.36(15) . . ?
O2P Gd1 N1C 153.60(14) 2_665 . ?
O1A Gd1 N1C 93.48(16) . . ?
O1C Gd1 N1C 24.99(19) . . ?
O4A Gd1 N1C 85.71(16) . . ?
O2C Gd1 N1C 25.27(18) . . ?
C1P Gd1 N1C 111.36(16) . . ?
O3A Gd1 Mn1 36.85(10) . . ?
O2A Gd1 Mn1 38.18(10) . . ?
O2P Gd1 Mn1 123.14(9) . . ?
O3P Gd1 Mn1 176.84(10) . . ?
O2P Gd1 Mn1 63.96(10) 2_665 . ?
O1A Gd1 Mn1 100.05(9) . . ?
O1C Gd1 Mn1 85.42(15) . . ?
O4A Gd1 Mn1 100.56(9) . . ?
O2C Gd1 Mn1 110.11(11) . . ?
C1P Gd1 Mn1 150.25(11) . . ?
N1C Gd1 Mn1 98.22(12) . . ?
O1P Mn1 O3A 89.36(16) . . ?
O1P Mn1 O2A 93.71(16) . . ?
O3A Mn1 O2A 79.43(15) . . ?
O1P Mn1 N1A 95.25(18) . . ?
O3A Mn1 N1A 165.80(17) . . ?
O2A Mn1 N1A 86.86(16) . . ?
O1P Mn1 N2A 157.93(18) . . ?
O3A Mn1 N2A 103.68(18) . . ?
O2A Mn1 N2A 106.02(17) . . ?
N1A Mn1 N2A 76.4(2) . . ?
O1P Mn1 N3A 89.23(18) . . ?
O3A Mn1 N3A 83.23(16) . . ?
O2A Mn1 N3A 162.37(16) . . ?
N1A Mn1 N3A 110.20(18) . . ?
N2A Mn1 N3A 75.00(19) . . ?
O1P Mn1 Gd1 84.38(11) . . ?
O3A Mn1 Gd1 39.35(11) . . ?
O2A Mn1 Gd1 41.28(10) . . ?
N1A Mn1 Gd1 127.70(13) . . ?
N2A Mn1 Gd1 116.99(14) . . ?
N3A Mn1 Gd1 122.08(13) . . ?
O1A C1A H4A 109.5 . . ?
O1A C1A H4B 109.5 . . ?
H4A C1A H4B 109.5 . . ?
O1A C1A H4C 109.5 . . ?
H4A C1A H4C 109.5 . . ?
H4B C1A H4C 109.5 . . ?
O1P C1P O3P 123.0(5) 2_665 . ?
O1P C1P O2P 124.4(5) 2_665 . ?
O3P C1P O2P 112.5(5) . . ?
O1P C1P Gd1 175.0(4) 2_665 . ?
O3P C1P Gd1 56.5(3) . . ?
O2P C1P Gd1 56.1(3) . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3A C2A O1A 116.4(5) . . ?
C3A C2A C7A 122.4(5) . . ?
O1A C2A C7A 121.1(5) . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2A C3A C2A 121.2(5) . . ?
O2A C3A C4A 121.9(5) . . ?
C2A C3A C4A 116.8(5) . . ?
C5A C4A C3A 120.5(6) . . ?
C5A C4A C9A 120.7(5) . . ?
C3A C4A C9A 118.6(6) . . ?
C4A C5A C6A 122.3(6) . . ?
C4A C5A H063 118.8 . . ?
C6A C5A H063 118.8 . . ?
C7A C6A C5A 118.0(6) . . ?
C7A C6A C8A 120.2(6) . . ?
C5A C6A C8A 121.7(6) . . ?
C6A C7A C2A 119.6(6) . . ?
C6A C7A H057 120.2 . . ?
C2A C7A H057 120.2 . . ?
C6A C8A H04R 109.5 . . ?
C6A C8A H04S 109.5 . . ?
H04R C8A H04S 109.5 . . ?
C6A C8A H04T 109.5 . . ?
H04R C8A H04T 109.5 . . ?
H04S C8A H04T 109.5 . . ?
N1A C9A C4A 115.3(5) . . ?
N1A C9A H04C 108.5 . . ?
C4A C9A H04C 108.5 . . ?
N1A C9A H04D 108.5 . . ?
C4A C9A H04D 108.5 . . ?
H04C C9A H04D 107.5 . . ?
N1A C10A H2A 109.5 . . ?
N1A C10A H2B 109.5 . . ?
H2A C10A H2B 109.5 . . ?
N1A C10A H2C 109.5 . . ?
H2A C10A H2C 109.5 . . ?
H2B C10A H2C 109.5 . . ?
N1A C11A C12A 111.0(5) . . ?
N1A C11A H5A 109.4 . . ?
C12A C11A H5A 109.4 . . ?
N1A C11A H5B 109.4 . . ?
C12A C11A H5B 109.4 . . ?
H5A C11A H5B 108.0 . . ?
N2A C12A C11A 111.1(5) . . ?
N2A C12A H07D 109.4 . . ?
C11A C12A H07D 109.4 . . ?
N2A C12A H07E 109.4 . . ?
C11A C12A H07E 109.4 . . ?
H07D C12A H07E 108.0 . . ?
N2A C13A H28A 109.5 . . ?
N2A C13A H28B 109.5 . . ?
H28A C13A H28B 109.5 . . ?
N2A C13A H28C 109.5 . . ?
H28A C13A H28C 109.5 . . ?
H28B C13A H28C 109.5 . . ?
N2A C14A C15A 110.6(5) . . ?
N2A C14A H04A 109.5 . . ?
C15A C14A H04A 109.5 . . ?
N2A C14A H04B 109.5 . . ?
C15A C14A H04B 109.5 . . ?
H04A C14A H04B 108.1 . . ?
N3A C15A C14A 110.9(5) . . ?
N3A C15A H6A 109.5 . . ?
C14A C15A H6A 109.5 . . ?
N3A C15A H6B 109.5 . . ?
C14A C15A H6B 109.5 . . ?
H6A C15A H6B 108.1 . . ?
N3A C16A H07A 109.5 . . ?
N3A C16A H07B 109.5 . . ?
H07A C16A H07B 109.5 . . ?
N3A C16A H07C 109.5 . . ?
H07A C16A H07C 109.5 . . ?
H07B C16A H07C 109.5 . . ?
N3A C17A C18A 115.5(5) . . ?
N3A C17A H06D 108.4 . . ?
C18A C17A H06D 108.4 . . ?
N3A C17A H06E 108.4 . . ?
C18A C17A H06E 108.4 . . ?
H06D C17A H06E 107.5 . . ?
C23A C18A C19A 119.2(6) . . ?
C23A C18A C17A 120.9(5) . . ?
C19A C18A C17A 119.7(5) . . ?
O3A C19A C18A 123.9(5) . . ?
O3A C19A C20A 118.8(5) . . ?
C18A C19A C20A 117.2(5) . . ?
C21A C20A O4A 124.3(5) . . ?
C21A C20A C19A 122.5(6) . . ?
O4A C20A C19A 113.2(5) . . ?
C20A C21A C22A 119.5(6) . . ?
C20A C21A H051 120.3 . . ?
C22A C21A H051 120.3 . . ?
C23A C22A C21A 118.8(6) . . ?
C23A C22A C24A 121.5(6) . . ?
C21A C22A C24A 119.7(6) . . ?
C22A C23A C18A 122.5(6) . . ?
C22A C23A H055 118.7 . . ?
C18A C23A H055 118.7 . . ?
C22A C24A H06A 109.5 . . ?
C22A C24A H06B 109.5 . . ?
H06A C24A H06B 109.5 . . ?
C22A C24A H06C 109.5 . . ?
H06A C24A H06C 109.5 . . ?
H06B C24A H06C 109.5 . . ?
O4A C25A H05A 109.5 . . ?
O4A C25A H05B 109.5 . . ?
H05A C25A H05B 109.5 . . ?
O4A C25A H05C 109.5 . . ?
H05A C25A H05C 109.5 . . ?
H05B C25A H05C 109.5 . . ?
C11A N1A C10A 110.0(5) . . ?
C11A N1A C9A 106.6(5) . . ?
C10A N1A C9A 108.2(5) . . ?
C11A N1A Mn1 108.8(4) . . ?
C10A N1A Mn1 113.1(4) . . ?
C9A N1A Mn1 109.9(3) . . ?
O3C N1C O1C 122.4(7) . . ?
O3C N1C O2C 122.4(7) . . ?
O1C N1C O2C 115.2(5) . . ?
O3C N1C Gd1 178.5(6) . . ?
O1C N1C Gd1 56.1(3) . . ?
O2C N1C Gd1 59.1(3) . . ?
C13A N2A C14A 110.4(5) . . ?
C13A N2A C12A 110.9(5) . . ?
C14A N2A C12A 109.2(5) . . ?
C13A N2A Mn1 108.3(4) . . ?
C14A N2A Mn1 110.4(4) . . ?
C12A N2A Mn1 107.6(4) . . ?
C15A N3A C16A 111.2(5) . . ?
C15A N3A C17A 110.1(5) . . ?
C16A N3A C17A 107.0(5) . . ?
C15A N3A Mn1 109.6(4) . . ?
C16A N3A Mn1 107.8(4) . . ?
C17A N3A Mn1 111.1(4) . . ?
C2A O1A C1A 115.5(4) . . ?
C2A O1A Gd1 113.2(3) . . ?
C1A O1A Gd1 124.4(3) . . ?
N1C O1C Gd1 98.9(4) . . ?
C1P O1P Mn1 124.2(4) 2_665 . ?
C1S O1S H1S 96.5 . . ?
H1W1 O1W H2W1 104.5 . . ?
C3A O2A Mn1 116.5(3) . . ?
C3A O2A Gd1 116.1(3) . . ?
Mn1 O2A Gd1 100.54(15) . . ?
N1C O2C Gd1 95.6(4) . . ?
C1P O2P Gd1 96.8(3) . . ?
C1P O2P Gd1 138.2(4) . 2_665 ?
Gd1 O2P Gd1 115.52(15) . 2_665 ?
C2S O2S H2S 127.5 . . ?
C19A O3A Mn1 132.3(3) . . ?
C19A O3A Gd1 123.9(3) . . ?
Mn1 O3A Gd1 103.80(17) . . ?
C1P O3P Gd1 96.4(3) . . ?
C20A O4A C25A 116.3(5) . . ?
C20A O4A Gd1 116.1(3) . . ?
C25A O4A Gd1 127.1(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
Gd1 O3A 2.300(4) . ?
Gd1 O2A 2.364(4) . ?
Gd1 O2P 2.402(4) . ?
Gd1 O3P 2.412(4) . ?
Gd1 O2P 2.423(4) 2_665 ?
Gd1 O1A 2.458(4) . ?
Gd1 O1C 2.505(6) . ?
Gd1 O4A 2.569(4) . ?
Gd1 O2C 2.571(5) . ?
Gd1 C1P 2.873(6) . ?
Gd1 N1C 2.982(6) . ?
Gd1 Mn1 3.5222(13) . ?
Mn1 O1P 2.126(4) . ?
Mn1 O3A 2.175(4) . ?
Mn1 O2A 2.215(4) . ?
Mn1 N1A 2.340(5) . ?
Mn1 N2A 2.354(5) . ?
Mn1 N3A 2.365(5) . ?
C1A O1A 1.442(7) . ?
C1A H4A 0.9600 . ?
C1A H4B 0.9600 . ?
C1A H4C 0.9600 . ?
C1P O1P 1.228(7) 2_665 ?
C1P O3P 1.315(7) . ?
C1P O2P 1.319(7) . ?
C1S O1S 1.451(18) . ?
C1S H1S1 0.9600 . ?
C1S H1S2 0.9600 . ?
C1S H1S3 0.9600 . ?
C2A C3A 1.398(8) . ?
C2A O1A 1.399(7) . ?
C2A C7A 1.402(8) . ?
C2S O2S 1.4507(11) . ?
C2S H2S1 0.9600 . ?
C2S H2S2 0.9600 . ?
C2S H2S3 0.9600 . ?
C3A O2A 1.349(7) . ?
C3A C4A 1.402(8) . ?
C4A C5A 1.383(9) . ?
C4A C9A 1.501(9) . ?
C5A C6A 1.394(10) . ?
C5A H063 0.9300 . ?
C6A C7A 1.389(9) . ?
C6A C8A 1.511(9) . ?
C7A H057 0.9300 . ?
C8A H04R 0.9600 . ?
C8A H04S 0.9600 . ?
C8A H04T 0.9600 . ?
C9A N1A 1.491(8) . ?
C9A H04C 0.9700 . ?
C9A H04D 0.9700 . ?
C10A N1A 1.483(9) . ?
C10A H2A 0.9600 . ?
C10A H2B 0.9600 . ?
C10A H2C 0.9600 . ?
C11A N1A 1.482(9) . ?
C11A C12A 1.508(10) . ?
C11A H5A 0.9700 . ?
C11A H5B 0.9700 . ?
C12A N2A 1.484(8) . ?
C12A H07D 0.9700 . ?
C12A H07E 0.9700 . ?
C13A N2A 1.477(9) . ?
C13A H28A 0.9600 . ?
C13A H28B 0.9600 . ?
C13A H28C 0.9600 . ?
C14A N2A 1.482(8) . ?
C14A C15A 1.523(9) . ?
C14A H04A 0.9700 . ?
C14A H04B 0.9700 . ?
C15A N3A 1.465(9) . ?
C15A H6A 0.9700 . ?
C15A H6B 0.9700 . ?
C16A N3A 1.475(8) . ?
C16A H07A 0.9600 . ?
C16A H07B 0.9600 . ?
C16A H07C 0.9600 . ?
C17A N3A 1.484(8) . ?
C17A C18A 1.506(8) . ?
C17A H06D 0.9700 . ?
C17A H06E 0.9700 . ?
C18A C23A 1.396(9) . ?
C18A C19A 1.405(8) . ?
C19A O3A 1.343(7) . ?
C19A C20A 1.417(8) . ?
C20A C21A 1.376(9) . ?
C20A O4A 1.394(7) . ?
C21A C22A 1.394(10) . ?
C21A H051 0.9300 . ?
C22A C23A 1.380(10) . ?
C22A C24A 1.517(9) . ?
C23A H055 0.9300 . ?
C24A H06A 0.9600 . ?
C24A H06B 0.9600 . ?
C24A H06C 0.9600 . ?
C25A O4A 1.446(7) . ?
C25A H05A 0.9600 . ?
C25A H05B 0.9600 . ?
C25A H05C 0.9600 . ?
N1C O3C 1.212(8) . ?
N1C O1C 1.275(9) . ?
N1C O2C 1.279(8) . ?
O1S H1S 0.9100 . ?
O1W H1W1 0.9747 . ?
O1W H2W1 0.8007 . ?
O2S H2S 0.8883 . ?
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
O1A C2A C3A O2A 3.2(8) . . . . ?
C7A C2A C3A O2A -176.6(5) . . . . ?
O1A C2A C3A C4A -174.7(5) . . . . ?
C7A C2A C3A C4A 5.6(8) . . . . ?
O2A C3A C4A C5A 175.8(5) . . . . ?
C2A C3A C4A C5A -6.4(9) . . . . ?
O2A C3A C4A C9A -9.7(8) . . . . ?
C2A C3A C4A C9A 168.1(5) . . . . ?
C3A C4A C5A C6A 2.1(10) . . . . ?
C9A C4A C5A C6A -172.2(6) . . . . ?
C4A C5A C6A C7A 3.2(10) . . . . ?
C4A C5A C6A C8A -178.0(6) . . . . ?
C5A C6A C7A C2A -4.0(9) . . . . ?
C8A C6A C7A C2A 177.2(6) . . . . ?
C3A C2A C7A C6A -0.4(9) . . . . ?
O1A C2A C7A C6A 179.9(5) . . . . ?
C5A C4A C9A N1A -113.2(6) . . . . ?
C3A C4A C9A N1A 72.4(7) . . . . ?
N1A C11A C12A N2A 58.4(7) . . . . ?
N2A C14A C15A N3A 55.9(7) . . . . ?
N3A C17A C18A C23A -125.7(6) . . . . ?
N3A C17A C18A C19A 60.3(8) . . . . ?
C23A C18A C19A O3A 176.0(6) . . . . ?
C17A C18A C19A O3A -9.9(9) . . . . ?
C23A C18A C19A C20A -5.4(9) . . . . ?
C17A C18A C19A C20A 168.8(5) . . . . ?
O3A C19A C20A C21A -174.5(6) . . . . ?
C18A C19A C20A C21A 6.8(9) . . . . ?
O3A C19A C20A O4A 8.4(8) . . . . ?
C18A C19A C20A O4A -170.3(5) . . . . ?
O4A C20A C21A C22A 173.9(6) . . . . ?
C19A C20A C21A C22A -2.9(10) . . . . ?
C20A C21A C22A C23A -2.5(10) . . . . ?
C20A C21A C22A C24A 178.7(6) . . . . ?
C21A C22A C23A C18A 3.8(10) . . . . ?
C24A C22A C23A C18A -177.4(6) . . . . ?
C19A C18A C23A C22A 0.3(9) . . . . ?
C17A C18A C23A C22A -173.8(6) . . . . ?
C12A C11A N1A C10A -165.0(6) . . . . ?
C12A C11A N1A C9A 77.9(6) . . . . ?
C12A C11A N1A Mn1 -40.6(6) . . . . ?
C4A C9A N1A C11A -172.4(5) . . . . ?
C4A C9A N1A C10A 69.4(7) . . . . ?
C4A C9A N1A Mn1 -54.6(6) . . . . ?
C15A C14A N2A C13A 80.8(7) . . . . ?
C15A C14A N2A C12A -157.0(6) . . . . ?
C15A C14A N2A Mn1 -38.9(6) . . . . ?
C11A C12A N2A C13A -161.5(6) . . . . ?
C11A C12A N2A C14A 76.7(7) . . . . ?
C11A C12A N2A Mn1 -43.2(6) . . . . ?
C14A C15A N3A C16A 76.5(7) . . . . ?
C14A C15A N3A C17A -165.2(5) . . . . ?
C14A C15A N3A Mn1 -42.6(6) . . . . ?
C18A C17A N3A C15A 53.7(7) . . . . ?
C18A C17A N3A C16A 174.7(5) . . . . ?
C18A C17A N3A Mn1 -67.9(6) . . . . ?
C3A C2A O1A C1A 134.6(5) . . . . ?
C7A C2A O1A C1A -45.6(7) . . . . ?
C3A C2A O1A Gd1 -17.6(6) . . . . ?
C7A C2A O1A Gd1 162.2(4) . . . . ?
O3C N1C O1C Gd1 -180.0(5) . . . . ?
O2C N1C O1C Gd1 0.4(6) . . . . ?
C2A C3A O2A Mn1 132.2(5) . . . . ?
C4A C3A O2A Mn1 -50.1(7) . . . . ?
C2A C3A O2A Gd1 14.0(7) . . . . ?
C4A C3A O2A Gd1 -168.3(4) . . . . ?
O3C N1C O2C Gd1 180.0(5) . . . . ?
O1C N1C O2C Gd1 -0.4(6) . . . . ?
O1P C1P O2P Gd1 174.0(5) 2_665 . . . ?
O3P C1P O2P Gd1 -4.0(5) . . . . ?
O1P C1P O2P Gd1 32.4(9) 2_665 . . 2_665 ?
O3P C1P O2P Gd1 -145.5(4) . . . 2_665 ?
Gd1 C1P O2P Gd1 -141.6(5) . . . 2_665 ?
C18A C19A O3A Mn1 -21.6(9) . . . . ?
C20A C19A O3A Mn1 159.8(4) . . . . ?
C18A C19A O3A Gd1 158.0(4) . . . . ?
C20A C19A O3A Gd1 -20.6(7) . . . . ?
O1P C1P O3P Gd1 -174.0(5) 2_665 . . . ?
O2P C1P O3P Gd1 4.0(5) . . . . ?
C21A C20A O4A C25A 0.2(9) . . . . ?
C19A C20A O4A C25A 177.2(5) . . . . ?
C21A C20A O4A Gd1 -172.0(5) . . . . ?
C19A C20A O4A Gd1 5.0(6) . . . . ?
