#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:26:29 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228122 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/12/7121297.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_7121297
loop_
_publ_author_name
'Huang, Wei'
'Huang, Shuaidan'
'Zhang, Ming'
'Chen, Yancong'
'Zhuang, Gui-Lin'
'Li, Yao'
'Tong, Ming-Liang'
'Yong, Juan'
'Li, Yujie'
'Wu, Dayu'
_publ_section_title
;
 Multifunctional luminescent magnetic cryocooler in a
 Gd₅Mn₂ pyramidal complex.
;
_journal_issue                   33
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4104
_journal_page_last               4107
_journal_paper_doi               10.1039/c8cc00433a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C56 H98 Cl5 Gd5 Mn2 N4 O36'
_chemical_formula_weight         2476.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.092(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.495(4)
_cell_length_b                   13.471(2)
_cell_length_c                   23.632(4)
_cell_measurement_reflns_used    9032
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      2.76
_cell_volume                     8433(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23371
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.696
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.405
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_description       block
_exptl_crystal_F_000             4820
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_refine_diff_density_max         3.114
_refine_diff_density_min         -3.046
_refine_diff_density_rms         0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7425
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0550
_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)+(0.0820P)²+77.9779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7425
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc00433a2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7121297.cif.'
_cod_database_code               7121297
_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_min   0.418
_shelx_estimated_absorpt_t_max   0.444
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.10665(2) 0.77430(3) 0.21817(2) 0.01118(14) Uani 1 1 d . . .
Gd2 Gd 0.0000 0.95455(4) 0.2500 0.01396(15) Uani 1 2 d S T P
Gd3 Gd 0.04233(2) 0.75899(3) 0.36255(2) 0.01353(14) Uani 1 1 d . . .
Mn1 Mn 0.20697(4) 0.90021(9) 0.14736(4) 0.0164(2) Uani 1 1 d . . .
C1 C 0.2021(2) 0.5819(7) 0.2297(3) 0.0239(17) Uani 1 1 d . U .
H1A H 0.2184 0.5516 0.2630 0.036 Uiso 1 1 calc R U .
H1B H 0.2209 0.6414 0.2189 0.036 Uiso 1 1 calc R U .
H1C H 0.2019 0.5344 0.1983 0.036 Uiso 1 1 calc R U .
C2 C 0.1205(3) 0.5369(6) 0.2642(3) 0.0207(15) Uani 1 1 d . . .
C3 C 0.1322(3) 0.4368(7) 0.2677(3) 0.0272(17) Uani 1 1 d . U .
H3 H 0.1644 0.4141 0.2562 0.033 Uiso 1 1 calc R U .
C4 C 0.0970(3) 0.3691(7) 0.2881(4) 0.035(2) Uani 1 1 d . . .
H4 H 0.1048 0.3004 0.2900 0.042 Uiso 1 1 calc R U .
C5 C 0.0504(3) 0.4034(6) 0.3055(4) 0.0313(19) Uani 1 1 d . . .
H5 H 0.0259 0.3573 0.3180 0.038 Uiso 1 1 calc R U .
C6 C 0.0391(3) 0.5044(6) 0.3048(3) 0.0215(15) Uani 1 1 d . . .
C7 C 0.0742(2) 0.5722(6) 0.2846(3) 0.0169(15) Uani 1 1 d . . .
C8 C -0.0117(2) 0.5332(5) 0.3228(3) 0.0167(14) Uani 1 1 d . . .
H8 H -0.0377 0.4846 0.3227 0.020 Uiso 1 1 calc R U .
C9 C -0.3060(3) 0.7829(7) 0.4080(4) 0.0304(19) Uani 1 1 d . U .
H9A H -0.3238 0.7248 0.3927 0.046 Uiso 1 1 calc R U .
H9B H -0.3209 0.8435 0.3918 0.046 Uiso 1 1 calc R U .
H9C H -0.3089 0.7842 0.4492 0.046 Uiso 1 1 calc R U .
C10 C -0.2262(3) 0.6953(6) 0.4120(3) 0.0220(15) Uani 1 1 d . . .
C11 C -0.2436(3) 0.6256(7) 0.4492(3) 0.0312(19) Uani 1 1 d . . .
H11 H -0.2764 0.6321 0.4642 0.037 Uiso 1 1 calc R U .
C12 C -0.2139(3) 0.5470(8) 0.4646(4) 0.042(2) Uani 1 1 d . . .
H12 H -0.2268 0.4973 0.4889 0.051 Uiso 1 1 calc R U .
C13 C -0.1654(3) 0.5393(7) 0.4451(4) 0.034(2) Uani 1 1 d . . .
H13 H -0.1443 0.4863 0.4577 0.041 Uiso 1 1 calc R U .
C14 C -0.1466(3) 0.6106(6) 0.4062(3) 0.0167(14) Uani 1 1 d . . .
C15 C -0.1773(2) 0.6900(6) 0.3898(3) 0.0158(14) Uani 1 1 d . . .
C16 C -0.0950(2) 0.5951(6) 0.3885(3) 0.0183(15) Uani 1 1 d . . .
H16 H -0.0757 0.5457 0.4077 0.022 Uiso 1 1 calc R U .
C17 C 0.1084(3) 0.5483(8) 0.4205(4) 0.039(2) Uani 1 1 d . . .
H17A H 0.1255 0.5520 0.3842 0.059 Uiso 1 1 calc R U .
H17B H 0.0957 0.4808 0.4262 0.059 Uiso 1 1 calc R U .
H17C H 0.1324 0.5651 0.4512 0.059 Uiso 1 1 calc R U .
C18 C 0.1641(4) 0.7699(11) 0.4260(5) 0.060(3) Uani 1 1 d . . .
H18A H 0.1787 0.8368 0.4270 0.091 Uiso 1 1 calc R U .
H18B H 0.1913 0.7206 0.4264 0.091 Uiso 1 1 calc R U .
H18C H 0.1430 0.7602 0.4591 0.091 Uiso 1 1 calc R U .
C19 C 0.0414(3) 0.9602(8) 0.4571(4) 0.039(2) Uani 1 1 d . . .
H19A H 0.0086 0.9799 0.4406 0.058 Uiso 1 1 calc R U .
H19B H 0.0615 1.0196 0.4656 0.058 Uiso 1 1 calc R U .
H19C H 0.0361 0.9227 0.4920 0.058 Uiso 1 1 calc R U .
C21 C -0.0516(3) 0.7964(6) 0.4534(3) 0.0195(15) Uani 1 1 d . . .
C23 C 0.1508(3) 1.1140(6) 0.2014(4) 0.036(2) Uani 1 1 d . . .
H23A H 0.1313 1.1725 0.1897 0.055 Uiso 1 1 calc R U .
H23B H 0.1783 1.1031 0.1749 0.055 Uiso 1 1 calc R U .
H23C H 0.1650 1.1247 0.2395 0.055 Uiso 1 1 calc R U .
C24 C 0.1169(3) 1.0247(6) 0.2016(3) 0.0220(16) Uani 1 1 d . . .
C25 C 0.1612(3) 1.0129(7) 0.0338(4) 0.037(2) Uani 1 1 d . . .
H25A H 0.1337 1.0542 0.0479 0.055 Uiso 1 1 calc R U .
H25B H 0.1543 0.9955 -0.0058 0.055 Uiso 1 1 calc R U .
H25C H 0.1931 1.0498 0.0367 0.055 Uiso 1 1 calc R U .
C26 C 0.2229(3) 0.8336(6) 0.2741(3) 0.0198(15) Uani 1 1 d . . .
C27 C 0.2549(3) 0.8299(8) 0.3269(4) 0.033(2) Uani 1 1 d . . .
H27A H 0.2906 0.8313 0.3170 0.050 Uiso 1 1 calc R U .
H27B H 0.2477 0.7687 0.3477 0.050 Uiso 1 1 calc R U .
H27C H 0.2473 0.8873 0.3507 0.050 Uiso 1 1 calc R U .
N1 N -0.0220(2) 0.6226(5) 0.3387(2) 0.0163(12) Uani 1 1 d . . .
N2 N -0.0735(2) 0.6439(5) 0.3482(2) 0.0154(12) Uani 1 1 d . . .
Cl1 Cl 0.26390(7) 1.03249(15) 0.12511(8) 0.0249(4) Uani 1 1 d . . .
Cl2 Cl 0.13791(8) 1.03391(19) 0.35681(9) 0.0374(5) Uani 1 1 d . . .
O1 O 0.06595(17) 0.6700(4) 0.28250(19) 0.0164(10) Uani 1 1 d . . .
O2 O 0.15062(17) 0.6091(4) 0.2429(2) 0.0185(10) Uani 1 1 d . . .
O3 O -0.16277(17) 0.7609(4) 0.35361(19) 0.0125(10) Uani 1 1 d . . .
O4 O -0.25291(18) 0.7775(4) 0.3933(2) 0.0210(11) Uani 1 1 d . U .
O5 O 0.17746(17) 0.8038(4) 0.27686(19) 0.0193(11) Uani 1 1 d . . .
O6 O 0.24133(18) 0.8666(4) 0.2282(2) 0.0226(11) Uani 1 1 d . . .
O7 O 0.07184(19) 1.0367(4) 0.2139(2) 0.0251(12) Uani 1 1 d . . .
O8 O 0.13585(18) 0.9397(4) 0.1906(2) 0.0200(11) Uani 1 1 d . . .
O9 O -0.07150(18) 0.8641(4) 0.4247(2) 0.0236(12) Uani 1 1 d . . .
O11 O 0.0670(2) 0.9007(5) 0.4184(2) 0.0324(14) Uani 1 1 d . . .
H11A H 0.0778 0.9417 0.3942 0.039 Uiso 1 1 d R U .
O12 O 0.13342(18) 0.7582(5) 0.3744(2) 0.0258(12) Uani 1 1 d . U .
H12A H 0.1437 0.8033 0.3523 0.031 Uiso 1 1 d R U .
O13 O 0.06608(18) 0.6187(5) 0.4206(2) 0.0261(13) Uani 1 1 d . . .
O14 O 0.0279(2) 1.0668(5) 0.3235(3) 0.0383(15) Uani 1 1 d . . .
H14A H 0.0566 1.0860 0.3123 0.046 Uiso 1 1 d R U .
O15 O 0.16504(19) 0.9244(5) 0.0669(2) 0.0257(12) Uani 1 1 d . . .
H15A H 0.1348 0.9085 0.0743 0.031 Uiso 1 1 d R U .
O17 O -0.02907(16) 0.8386(4) 0.32020(17) 0.0140(10) Uani 1 1 d . . .
H17H H -0.0408 0.8833 0.3511 0.017 Uiso 1 1 d R U .
O18 O 0.07083(16) 0.8702(4) 0.29171(18) 0.0170(11) Uani 1 1 d . . .
H18H H 0.0959 0.9184 0.3078 0.020 Uiso 1 1 d R U .
O10 O -0.01018(18) 0.7548(4) 0.4400(2) 0.0191(11) Uani 1 1 d . . .
H13B H 0.0446 0.5962 0.3906 0.023 Uiso 1 1 d R U .
Cl3 Cl 0.0000 0.5000 0.5000 0.0364(7) Uani 1 2 d S . P
C20 C -0.0762(3) 0.7593(7) 0.5068(4) 0.0300(19) Uani 1 1 d . . .
H20A H -0.0555 0.7064 0.5237 0.045 Uiso 1 1 calc R U .
H20B H -0.0792 0.8141 0.5337 0.045 Uiso 1 1 calc R U .
H20C H -0.1099 0.7332 0.4974 0.045 Uiso 1 1 calc R U .
O2W O -0.0399(3) 0.3461(7) 0.4076(3) 0.062(2) Uani 1 1 d . . .
C1W C -0.0763(5) 0.2849(10) 0.4340(5) 0.059(3) Uani 1 1 d . . .
H1WA H -0.1054 0.3253 0.4447 0.088 Uiso 1 1 calc R U .
H1WB H -0.0613 0.2541 0.4678 0.088 Uiso 1 1 calc R U .
H1WC H -0.0875 0.2330 0.4075 0.088 Uiso 1 1 calc R U .
C22 C 0.0089(6) 1.1521(10) 0.3466(7) 0.078(4) Uani 1 1 d . U .
H22A H 0.0320 1.1762 0.3764 0.117 Uiso 1 1 calc R U .
H22B H 0.0052 1.2028 0.3171 0.117 Uiso 1 1 calc R U .
H22C H -0.0241 1.1382 0.3629 0.117 Uiso 1 1 calc R U .
H2WA H -0.0185 0.3856 0.4339 0.117 Uiso 1 1 d R U .
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'
Cl Cl 0.1484 0.1585 '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
O3 Gd1 O5 85.87(16) 2 .
O3 Gd1 O1 138.36(18) 2 .
O5 Gd1 O1 95.19(17) . .
O3 Gd1 O18 149.37(18) 2 .
O5 Gd1 O18 78.56(16) . .
O1 Gd1 O18 69.93(19) . .
O3 Gd1 O17 108.29(15) 2 2
O5 Gd1 O17 146.54(19) . 2
O1 Gd1 O17 93.45(16) . 2
O18 Gd1 O17 74.24(15) . 2
O3 Gd1 O8 70.21(17) 2 .
O5 Gd1 O8 75.52(18) . .
O1 Gd1 O8 150.15(17) . .
O18 Gd1 O8 80.37(17) . .
O17 Gd1 O8 80.99(17) 2 .
O3 Gd1 N2 72.83(18) 2 2
O5 Gd1 N2 139.16(19) . 2
O1 Gd1 N2 79.96(18) . 2
O18 Gd1 N2 134.35(17) . 2
O17 Gd1 N2 74.22(18) 2 2
O8 Gd1 N2 125.49(18) . 2
O3 Gd1 O2 78.58(16) 2 .
O5 Gd1 O2 70.06(18) . .
O1 Gd1 O2 63.07(15) . .
O18 Gd1 O2 119.28(16) . .
O17 Gd1 O2 141.33(17) 2 .
O8 Gd1 O2 134.64(16) . .
N2 Gd1 O2 71.77(17) 2 .
O3 Gd1 Mn1 36.27(12) 2 .
O5 Gd1 Mn1 66.73(12) . .
O1 Gd1 Mn1 159.57(11) . .
O18 Gd1 Mn1 113.15(13) . .
O17 Gd1 Mn1 106.88(11) 2 .
O8 Gd1 Mn1 37.54(11) . .
N2 Gd1 Mn1 107.07(13) 2 .
O2 Gd1 Mn1 100.27(10) . .
O3 Gd1 Gd2 133.83(12) 2 .
O5 Gd1 Gd2 111.28(13) . .
O1 Gd1 Gd2 84.37(12) . .
O18 Gd1 Gd2 37.05(11) . .
O17 Gd1 Gd2 37.76(11) 2 .
O8 Gd1 Gd2 73.27(11) . .
N2 Gd1 Gd2 108.55(13) 2 .
O2 Gd1 Gd2 147.15(10) . .
Mn1 Gd1 Gd2 110.42(2) . .
O3 Gd1 Gd3 163.69(12) 2 .
O5 Gd1 Gd3 81.23(11) . .
O1 Gd1 Gd3 34.62(13) . .
O18 Gd1 Gd3 36.03(13) . .
O17 Gd1 Gd3 87.91(10) 2 .
O8 Gd1 Gd3 115.56(11) . .
N2 Gd1 Gd3 111.21(13) 2 .
O2 Gd1 Gd3 87.63(10) . .
Mn1 Gd1 Gd3 141.46(2) . .
Gd2 Gd1 Gd3 61.096(9) . .
O7 Gd2 O7 124.4(3) . 2
O7 Gd2 O18 134.58(17) . 2
O7 Gd2 O18 75.02(18) 2 2
O7 Gd2 O18 75.02(18) . .
O7 Gd2 O18 134.58(17) 2 .
O18 Gd2 O18 123.2(3) 2 .
O7 Gd2 O14 74.3(2) . .
O7 Gd2 O14 71.7(2) 2 .
O18 Gd2 O14 145.46(18) 2 .
O18 Gd2 O14 76.9(2) . .
O7 Gd2 O14 71.7(2) . 2
O7 Gd2 O14 74.3(2) 2 2
O18 Gd2 O14 76.9(2) 2 2
O18 Gd2 O14 145.46(18) . 2
O14 Gd2 O14 102.2(4) . 2
O7 Gd2 O17 77.67(18) . 2
O7 Gd2 O17 144.74(17) 2 2
O18 Gd2 O17 70.57(15) 2 2
O18 Gd2 O17 73.59(15) . 2
O14 Gd2 O17 143.48(17) . 2
O14 Gd2 O17 90.5(2) 2 2
O7 Gd2 O17 144.74(17) . .
O7 Gd2 O17 77.67(18) 2 .
O18 Gd2 O17 73.59(15) 2 .
O18 Gd2 O17 70.57(15) . .
O14 Gd2 O17 90.5(2) . .
O14 Gd2 O17 143.48(17) 2 .
O17 Gd2 O17 99.4(2) 2 .
O7 Gd2 Gd1 67.90(14) . .
O7 Gd2 Gd1 166.00(14) 2 .
O18 Gd2 Gd1 101.23(12) 2 .
O18 Gd2 Gd1 36.81(11) . .
O14 Gd2 Gd1 108.88(15) . .
O14 Gd2 Gd1 118.43(15) 2 .
O17 Gd2 Gd1 37.35(10) 2 .
O17 Gd2 Gd1 88.33(11) . .
O7 Gd2 Gd1 166.00(14) . 2
O7 Gd2 Gd1 67.90(14) 2 2
O18 Gd2 Gd1 36.81(11) 2 2
O18 Gd2 Gd1 101.23(12) . 2
O14 Gd2 Gd1 118.43(15) . 2
O14 Gd2 Gd1 108.88(15) 2 2
O17 Gd2 Gd1 88.33(11) 2 2
O17 Gd2 Gd1 37.35(10) . 2
Gd1 Gd2 Gd1 100.849(19) . 2
O7 Gd2 Gd3 107.00(13) . 2
O7 Gd2 Gd3 109.78(13) 2 2
O18 Gd2 Gd3 35.21(11) 2 2
O18 Gd2 Gd3 99.99(12) . 2
O14 Gd2 Gd3 176.29(18) . 2
O14 Gd2 Gd3 81.46(18) 2 2
O17 Gd2 Gd3 35.38(10) 2 2
O17 Gd2 Gd3 86.57(11) . 2
Gd1 Gd2 Gd3 68.841(13) . 2
Gd1 Gd2 Gd3 59.921(11) 2 2
O7 Gd2 Gd3 109.78(13) . .
O7 Gd2 Gd3 107.00(13) 2 .
O18 Gd2 Gd3 99.99(12) 2 .
O18 Gd2 Gd3 35.21(11) . .
O14 Gd2 Gd3 81.46(18) . .
O14 Gd2 Gd3 176.29(18) 2 .
O17 Gd2 Gd3 86.57(11) 2 .
O17 Gd2 Gd3 35.38(10) . .
Gd1 Gd2 Gd3 59.920(11) . .
Gd1 Gd2 Gd3 68.841(13) 2 .
Gd3 Gd2 Gd3 94.837(19) 2 .
O10 Gd3 O1 143.17(19) . .
O10 Gd3 O17 81.89(16) . .
O1 Gd3 O17 96.54(16) . .
O10 Gd3 O18 140.64(18) . .
O1 Gd3 O18 70.09(18) . .
O17 Gd3 O18 71.38(15) . .
O10 Gd3 O11 75.34(19) . .
O1 Gd3 O11 141.09(17) . .
O17 Gd3 O11 94.51(19) . .
O18 Gd3 O11 78.47(19) . .
O10 Gd3 O13 71.70(18) . .
O1 Gd3 O13 89.30(18) . .
O17 Gd3 O13 142.13(17) . .
O18 Gd3 O13 144.14(16) . .
O11 Gd3 O13 104.1(2) . .
O10 Gd3 O12 121.27(18) . .
O1 Gd3 O12 79.04(18) . .
O17 Gd3 O12 146.37(18) . .
O18 Gd3 O12 75.86(17) . .
O11 Gd3 O12 71.4(2) . .
O13 Gd3 O12 71.48(18) . .
O10 Gd3 N1 75.49(18) . .
O1 Gd3 N1 68.98(18) . .
O17 Gd3 N1 73.16(19) . .
O18 Gd3 N1 121.02(17) . .
O11 Gd3 N1 149.63(18) . .
O13 Gd3 N1 74.25(19) . .
O12 Gd3 N1 132.8(2) . .
O10 Gd3 Gd1 169.35(12) . .
O1 Gd3 Gd1 34.82(13) . .
O17 Gd3 Gd1 87.98(10) . .
O18 Gd3 Gd1 35.98(12) . .
O11 Gd3 Gd1 108.91(13) . .
O13 Gd3 Gd1 115.55(12) . .
O12 Gd3 Gd1 69.28(12) . .
N1 Gd3 Gd1 98.49(13) . .
O10 Gd3 Gd2 112.71(13) . .
O1 Gd3 Gd2 82.65(12) . .
O17 Gd3 Gd2 36.01(11) . .
O18 Gd3 Gd2 35.39(11) . .
O11 Gd3 Gd2 84.81(16) . .
O13 Gd3 Gd2 170.92(14) . .
O12 Gd3 Gd2 110.81(13) . .
N1 Gd3 Gd2 98.82(13) . .
Gd1 Gd3 Gd2 58.984(11) . .
O10 Gd3 H13B 76.2 . .
O1 Gd3 H13B 74.8 . .
O17 Gd3 H13B 124.7 . .
O18 Gd3 H13B 143.0 . .
O11 Gd3 H13B 126.6 . .
O13 Gd3 H13B 23.2 . .
O12 Gd3 H13B 86.7 . .
N1 Gd3 H13B 52.5 . .
Gd1 Gd3 H13B 107.3 . .
Gd2 Gd3 H13B 148.3 . .
O6 Mn1 O15 173.9(2) . .
O6 Mn1 O3 92.64(19) . 2
O15 Mn1 O3 81.86(19) . 2
O6 Mn1 O8 89.42(19) . .
O15 Mn1 O8 86.78(19) . .
O3 Mn1 O8 75.80(18) 2 .
O6 Mn1 O4 90.1(2) . 2
O15 Mn1 O4 90.4(2) . 2
O3 Mn1 O4 70.53(18) 2 2
O8 Mn1 O4 146.27(19) . 2
O6 Mn1 Cl1 95.38(15) . .
O15 Mn1 Cl1 90.57(15) . .
O3 Mn1 Cl1 164.30(14) 2 .
O8 Mn1 Cl1 117.68(15) . .
O4 Mn1 Cl1 95.93(14) 2 .
O6 Mn1 Gd1 77.95(13) . .
O15 Mn1 Gd1 96.09(13) . .
O3 Mn1 Gd1 37.64(12) 2 .
O8 Mn1 Gd1 42.14(14) . .
O4 Mn1 Gd1 105.07(14) 2 .
Cl1 Mn1 Gd1 157.87(6) . .
O2 C1 H1A 109.5 . .
O2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O2 C2 C3 125.8(6) . .
O2 C2 C7 113.9(7) . .
C3 C2 C7 120.3(7) . .
C2 C3 C4 120.3(7) . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 119.3(8) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.9(8) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C7 C6 C5 120.0(7) . .
C7 C6 C8 123.1(7) . .
C5 C6 C8 116.9(7) . .
O1 C7 C6 123.4(6) . .
O1 C7 C2 117.5(6) . .
C6 C7 C2 119.1(7) . .
N1 C8 C6 121.9(7) . .
N1 C8 H8 119.0 . .
C6 C8 H8 119.0 . .
O4 C9 H9A 109.5 . .
O4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 O4 125.2(7) . .
C11 C10 C15 121.8(7) . .
O4 C10 C15 113.1(6) . .
C12 C11 C10 120.3(7) . .
C12 C11 H11 119.9 . .
C10 C11 H11 119.9 . .
C11 C12 C13 120.3(8) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C14 120.3(8) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C15 C14 C13 119.1(6) . .
C15 C14 C16 125.3(6) . .
C13 C14 C16 115.6(7) . .
O3 C15 C14 123.3(6) . .
O3 C15 C10 118.5(6) . .
C14 C15 C10 118.2(6) . .
N2 C16 C14 124.6(7) . .
N2 C16 H16 117.7 . .
C14 C16 H16 117.7 . .
O13 C17 H17A 109.5 . .
O13 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
O13 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O12 C18 H18A 109.5 . .
O12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
O12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O11 C19 H19A 109.5 . .
O11 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O11 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O9 C21 O10 122.7(6) . .
O9 C21 C20 120.7(7) . .
O10 C21 C20 116.6(7) . .
C24 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C24 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
O7 C24 O8 123.0(7) . .
O7 C24 C23 118.2(7) . .
O8 C24 C23 118.8(7) . .
O15 C25 H25A 109.5 . .
O15 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
O15 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O5 C26 O6 122.0(6) . .
O5 C26 C27 117.9(6) . .
O6 C26 C27 120.1(6) . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C8 N1 N2 116.4(6) . .
C8 N1 Gd3 126.1(4) . .
N2 N1 Gd3 117.3(4) . .
C16 N2 N1 116.9(6) . .
C16 N2 Gd1 131.4(5) . 2
N1 N2 Gd1 111.8(4) . 2
C7 O1 Gd3 121.4(4) . .
C7 O1 Gd1 122.5(4) . .
Gd3 O1 Gd1 110.6(2) . .
C2 O2 C1 117.4(6) . .
C2 O2 Gd1 115.8(4) . .
C1 O2 Gd1 126.3(4) . .
C15 O3 Mn1 116.8(4) . 2
C15 O3 Gd1 136.7(4) . 2
Mn1 O3 Gd1 106.1(2) 2 2
C10 O4 C9 117.1(6) . .
C10 O4 Mn1 116.2(4) . 2
C9 O4 Mn1 126.2(5) . 2
C26 O5 Gd1 140.4(4) . .
C26 O6 Mn1 131.8(4) . .
C24 O7 Gd2 143.4(5) . .
C24 O8 Mn1 130.2(5) . .
C24 O8 Gd1 129.3(4) . .
Mn1 O8 Gd1 100.3(2) . .
C19 O11 Gd3 133.1(5) . .
C19 O11 H11A 104.0 . .
Gd3 O11 H11A 103.8 . .
C18 O12 Gd3 129.3(5) . .
C18 O12 H12A 104.8 . .
Gd3 O12 H12A 104.8 . .
C17 O13 Gd3 134.1(5) . .
C17 O13 H13B 103.9 . .
Gd3 O13 H13B 71.3 . .
C22 O14 Gd2 134.6(7) . .
C22 O14 H14A 101.9 . .
Gd2 O14 H14A 103.3 . .
C25 O15 Mn1 128.6(5) . .
C25 O15 H15A 105.4 . .
Mn1 O15 H15A 104.3 . .
Gd3 O17 Gd1 131.8(2) . 2
Gd3 O17 Gd2 108.61(16) . .
Gd1 O17 Gd2 104.88(16) 2 .
Gd3 O17 H17H 102.7 . .
Gd1 O17 H17H 102.7 2 .
Gd2 O17 H17H 102.6 . .
Gd1 O18 Gd3 108.0(2) . .
Gd1 O18 Gd2 106.14(17) . .
Gd3 O18 Gd2 109.40(17) . .
Gd1 O18 H18H 111.0 . .
Gd3 O18 H18H 111.1 . .
Gd2 O18 H18H 111.0 . .
C21 O10 Gd3 135.7(5) . .
C21 C20 H20A 109.5 . .
C21 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C21 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C1W O2W H2WA 115.0 . .
O2W C1W H1WA 109.5 . .
O2W C1W H1WB 109.5 . .
H1WA C1W H1WB 109.5 . .
O2W C1W H1WC 109.5 . .
H1WA C1W H1WC 109.5 . .
H1WB C1W H1WC 109.5 . .
O14 C22 H22A 109.5 . .
O14 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O14 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O3 2.284(4) 2
Gd1 O5 2.346(5) .
Gd1 O1 2.347(5) .
Gd1 O18 2.377(5) .
Gd1 O17 2.393(4) 2
Gd1 O8 2.451(5) .
Gd1 N2 2.503(6) 2
Gd1 O2 2.574(5) .
Gd1 Mn1 3.5933(11) .
Gd1 Gd2 3.8116(6) .
Gd1 Gd3 3.8485(6) .
Gd2 O7 2.374(5) .
Gd2 O7 2.374(5) 2
Gd2 O18 2.391(5) 2
Gd2 O18 2.391(5) .
Gd2 O14 2.409(6) .
Gd2 O14 2.409(6) 2
Gd2 O17 2.415(5) 2
Gd2 O17 2.415(5) .
Gd2 Gd1 3.8117(6) 2
Gd2 Gd3 3.8934(6) 2
Gd2 Gd3 3.8935(6) .
Gd3 O10 2.321(5) .
Gd3 O1 2.335(5) .
Gd3 O17 2.379(4) .
Gd3 O18 2.380(5) .
Gd3 O11 2.404(6) .
Gd3 O13 2.413(5) .
Gd3 O12 2.425(5) .
Gd3 N1 2.563(6) .
Gd3 H13B 2.2914 .
Mn1 O6 2.149(5) .
Mn1 O15 2.208(5) .
Mn1 O3 2.212(5) 2
Mn1 O8 2.225(5) .
Mn1 O4 2.277(5) 2
Mn1 Cl1 2.399(2) .
C1 O2 1.453(8) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 O2 1.361(9) .
C2 C3 1.385(12) .
C2 C7 1.410(10) .
C3 C4 1.398(12) .
C3 H3 0.9500 .
C4 C5 1.386(11) .
C4 H4 0.9500 .
C5 C6 1.394(12) .
C5 H5 0.9500 .
C6 C7 1.393(11) .
C6 C8 1.472(9) .
C7 O1 1.336(10) .
C8 N1 1.292(10) .
C8 H8 0.9500 .
C9 O4 1.456(8) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.372(11) .
C10 O4 1.382(10) .
C10 C15 1.407(10) .
C11 C12 1.364(13) .
C11 H11 0.9500 .
C12 C13 1.379(12) .
C12 H12 0.9500 .
C13 C14 1.426(11) .
C13 H13 0.9500 .
C14 C15 1.394(10) .
C14 C16 1.451(9) .
C15 O3 1.344(9) .
C16 N2 1.298(9) .
C16 H16 0.9500 .
C17 O13 1.469(9) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 O12 1.460(13) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 O11 1.400(10) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C21 O9 1.249(10) .
C21 O10 1.278(9) .
C21 C20 1.515(10) .
C23 C24 1.501(11) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 O7 1.246(9) .
C24 O8 1.278(10) .
C25 O15 1.429(11) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 O5 1.273(8) .
C26 O6 1.277(9) .
C26 C27 1.496(10) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
N1 N2 1.415(8) .
N2 Gd1 2.503(6) 2
O3 Mn1 2.212(5) 2
O3 Gd1 2.284(4) 2
O4 Mn1 2.277(5) 2
O11 H11A 0.8501 .
O12 H12A 0.8500 .
O13 H13B 0.9519 .
O14 C22 1.372(13) .
O14 H14A 0.8502 .
O15 H15A 0.8498 .
O17 Gd1 2.393(4) 2
O17 H17H 1.0001 .
O18 H18H 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
O2W C1W 1.422(14) .
O2W H2WA 0.9892 .
C1W H1WA 0.9800 .
C1W H1WB 0.9800 .
C1W H1WC 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
