# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1588802'
_audit_update_record             
;
2018-01-18 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H98 Cl5 Gd5 Mn2 N4 O36'
_chemical_formula_weight         2476.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+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'

_cell_length_a                   26.495(4)
_cell_length_b                   13.471(2)
_cell_length_c                   23.632(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.092(3)
_cell_angle_gamma                90
_cell_volume                     8433(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9032
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.06

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_F_000             4820
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    4.405
_shelx_estimated_absorpt_T_min   0.418
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6709
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23371
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.696
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             7425
_reflns_number_gt                6814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+77.9779P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7425
_refine_ls_number_parameters     499
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1554
_refine_ls_wR_factor_gt          0.1493
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.10665(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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 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 . ?

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
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 . . ?

_refine_diff_density_max         3.114
_refine_diff_density_min         -3.046
_refine_diff_density_rms         0.332

_shelxl_version_number           2014/6

