# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1471149'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[Mn2(Gd-H-DOTA-4AmP)(H2O)7].21H2O '
_chemical_name_common            1-op
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H37 Gd Mn2 N8 O44 P4, 21(O)'
_chemical_formula_sum            'C20 H37 Gd Mn2 N8 O44 P4'
_chemical_formula_weight         1484.58

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'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.300(5)
_cell_length_b                   19.750(5)
_cell_length_c                   24.630(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.30(8)
_cell_angle_gamma                90
_cell_volume                     5957.7(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2638
_cell_measurement_theta_min      1
_cell_measurement_theta_max      50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_F_000             2956
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.111
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.88557
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31272
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.650
_diffrn_reflns_theta_max         32.487
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.789
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.789
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.789
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             8782
_reflns_number_gt                8049
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1429P)²+55.6841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8782
_refine_ls_number_parameters     712
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0876
_refine_ls_wR_factor_ref         0.2481
_refine_ls_wR_factor_gt          0.2453
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_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 0.27525(4) 0.79592(2) 0.04508(2) 0.0328(2) Uani 1 1 d . . . . .
Mn2 Mn -0.21123(13) 0.85258(8) 0.27012(6) 0.0413(4) Uani 1 1 d . . . . .
Mn1 Mn 0.78497(14) 0.79682(8) -0.16825(6) 0.0412(4) Uani 1 1 d . . . . .
P1 P 0.5480(3) 0.77469(17) 0.27717(11) 0.0480(7) Uani 1 1 d . . . . .
P2 P 0.7223(2) 0.75137(15) -0.03998(10) 0.0424(7) Uani 1 1 d . . . . .
P3 P 0.0282(2) 0.70614(14) -0.17795(11) 0.0420(7) Uani 1 1 d . . . . .
P4 P -0.1598(2) 0.75849(15) 0.15275(10) 0.0443(7) Uani 1 1 d . . . . .
O1 O 0.3983(6) 0.7810(4) 0.1218(3) 0.0455(18) Uani 1 1 d . . . . .
O2 O 0.4177(6) 0.7512(4) -0.0010(3) 0.0421(16) Uani 1 1 d . . . . .
O3 O 0.1633(5) 0.7395(4) -0.0229(3) 0.0389(15) Uani 1 1 d . . . . .
O4 O 0.1399(6) 0.7712(4) 0.1048(3) 0.0398(16) Uani 1 1 d . . . . .
O5 O 0.4926(7) 0.7250(5) 0.3135(3) 0.059(2) Uani 1 1 d . . . . .
O6 O 0.4956(8) 0.8434(5) 0.2742(4) 0.068(2) Uani 1 1 d . . . . .
O7 O -0.3274(6) 0.7775(4) 0.2912(3) 0.0453(17) Uani 1 1 d . . . . .
O8 O 0.6882(6) 0.8238(4) -0.0327(3) 0.0479(18) Uani 1 1 d . . . . .
O9 O 0.7948(7) 0.7224(4) 0.0079(3) 0.0535(19) Uani 1 1 d . . . . .
O10 O 0.7761(6) 0.7418(4) -0.0927(3) 0.0408(16) Uani 1 1 d . . . . .
O11 O 0.0909(7) 0.7716(4) -0.1776(3) 0.0515(19) Uani 1 1 d . . . . .
O12 O 0.0710(6) 0.6522(4) -0.2138(3) 0.0472(18) Uani 1 1 d . . . . .
O13 O -0.0965(6) 0.7185(4) -0.1915(3) 0.0430(17) Uani 1 1 d . . . . .
O14 O -0.1615(7) 0.7885(4) 0.0947(3) 0.051(2) Uani 1 1 d . . . . .
H14 H -0.1357 0.7602 0.0740 0.077 Uiso 1 1 calc R U . . .
O15 O -0.2251(8) 0.6951(4) 0.1557(3) 0.060(2) Uani 1 1 d . . . . .
O16 O -0.1935(7) 0.8158(4) 0.1880(3) 0.0501(18) Uani 1 1 d . . . . .
N1 N 0.2428(8) 0.8953(4) 0.1130(3) 0.043(2) Uani 1 1 d . . . . .
N2 N 0.4403(7) 0.8854(5) 0.0539(3) 0.0413(19) Uani 1 1 d . . . . .
N3 N 0.2981(7) 0.8550(4) -0.0488(3) 0.0373(18) Uani 1 1 d . . . . .
N4 N 0.0992(7) 0.8650(4) 0.0112(3) 0.0388(19) Uani 1 1 d . . . . .
N5 N 0.0539(8) 0.7912(4) 0.1804(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.0497 0.8181 0.2086 0.053 Uiso 1 1 calc R U . . .
N6 N 0.5633(9) 0.7849(6) 0.1679(4) 0.060(3) Uani 1 1 d . . . . .
H6 H 0.6300 0.8014 0.1702 0.071 Uiso 1 1 calc R U . . .
N7 N 0.5070(8) 0.7360(5) -0.0755(4) 0.048(2) Uani 1 1 d . . . . .
H7 H 0.5062 0.7409 -0.1111 0.058 Uiso 1 1 calc R U . . .
N8 N 0.0001(7) 0.7225(5) -0.0722(3) 0.0395(19) Uani 1 1 d . . . . .
H8 H -0.0703 0.7311 -0.0752 0.047 Uiso 1 1 calc R U . . .
C1 C 0.3458(10) 0.9334(6) 0.1290(4) 0.048(3) Uani 1 1 d . . . . .
H1A H 0.3275 0.9770 0.1458 0.058 Uiso 1 1 calc R U . . .
H1B H 0.3915 0.9070 0.1566 0.058 Uiso 1 1 calc R U . . .
C2 C 0.4096(10) 0.9471(6) 0.0815(4) 0.048(3) Uani 1 1 d . . . . .
H2B H 0.3656 0.9761 0.0550 0.058 Uiso 1 1 calc R U . . .
H2A H 0.4766 0.9724 0.0942 0.058 Uiso 1 1 calc R U . . .
C3 C 0.5333(9) 0.8496(6) 0.0849(4) 0.046(3) Uani 1 1 d . . . . .
H3A H 0.5842 0.8832 0.1030 0.055 Uiso 1 1 calc R U . . .
H3B H 0.5738 0.8228 0.0594 0.055 Uiso 1 1 calc R U . . .
C4 C 0.4914(9) 0.8028(6) 0.1275(4) 0.043(3) Uani 1 1 d . . . . .
C5 C 0.5310(11) 0.7372(7) 0.2092(5) 0.057(3) Uani 1 1 d . . . . .
H5B H 0.5761 0.6958 0.2085 0.069 Uiso 1 1 calc R U . . .
H5A H 0.4536 0.7242 0.2004 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4702(9) 0.9023(5) -0.0008(4) 0.041(2) Uani 1 1 d . . . . .
H6B H 0.5141 0.8648 -0.0142 0.049 Uiso 1 1 calc R U . . .
H6A H 0.5165 0.9434 0.0015 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3733(9) 0.9145(6) -0.0412(4) 0.046(2) Uani 1 1 d . . . . .
H7A H 0.3318 0.9537 -0.0288 0.055 Uiso 1 1 calc R U . . .
H7B H 0.3993 0.9264 -0.0768 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3431(9) 0.8036(5) -0.0834(4) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.3765 0.8260 -0.1137 0.050 Uiso 1 1 calc R U . . .
H8B H 0.2835 0.7740 -0.0993 0.050 Uiso 1 1 calc R U . . .
C9 C 0.4285(9) 0.7611(5) -0.0505(4) 0.039(2) Uani 1 1 d . . . . .
C10 C 0.5971(10) 0.6998(6) -0.0457(5) 0.048(3) Uani 1 1 d . . . . .
H10B H 0.6106 0.6570 -0.0649 0.057 Uiso 1 1 calc R U . . .
H10A H 0.5771 0.6883 -0.0088 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1897(8) 0.8788(5) -0.0750(4) 0.040(2) Uani 1 1 d . . . . .
H11A H 0.2020 0.9125 -0.1036 0.048 Uiso 1 1 calc R U . . .
H11B H 0.1503 0.8399 -0.0929 0.048 Uiso 1 1 calc R U . . .
C12 C 0.1208(9) 0.9097(5) -0.0351(4) 0.042(2) Uani 1 1 d . . . . .
H12A H 0.1572 0.9514 -0.0203 0.050 Uiso 1 1 calc R U . . .
H12B H 0.0501 0.9232 -0.0545 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0158(9) 0.8133(6) -0.0054(4) 0.042(2) Uani 1 1 d . . . . .
H13B H -0.0434 0.8342 -0.0298 0.051 Uiso 1 1 calc R U . . .
H13A H -0.0163 0.7959 0.0273 0.051 Uiso 1 1 calc R U . . .
C14 C 0.0647(8) 0.7561(5) -0.0342(4) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.0416(9) 0.6724(6) -0.1085(4) 0.043(2) Uani 1 1 d . . . . .
H15A H -0.0004 0.6298 -0.1071 0.052 Uiso 1 1 calc R U . . .
H15B H 0.1193 0.6625 -0.0970 0.052 Uiso 1 1 calc R U . . .
C16 C 0.0620(9) 0.9072(6) 0.0559(4) 0.044(2) Uani 1 1 d . . . . .
H16B H 0.0250 0.8782 0.0814 0.053 Uiso 1 1 calc R U . . .
H16A H 0.0088 0.9413 0.0405 0.053 Uiso 1 1 calc R U . . .
C17 C 0.1608(10) 0.9437(6) 0.0874(5) 0.050(3) Uani 1 1 d . . . . .
H17B H 0.1963 0.9733 0.0619 0.060 Uiso 1 1 calc R U . . .
H4B H 0.1339 0.9727 0.1161 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2034(9) 0.8630(6) 0.1617(4) 0.047(3) Uani 1 1 d . . . . .
H18A H 0.1643 0.8970 0.1821 0.057 Uiso 1 1 calc R U . . .
H18B H 0.2668 0.8467 0.1859 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1289(9) 0.8050(5) 0.1468(4) 0.041(2) Uani 1 1 d . . . . .
C20 C -0.0211(9) 0.7354(6) 0.1743(4) 0.046(3) Uani 1 1 d . . . . .
H20A H -0.0198 0.7113 0.2095 0.055 Uiso 1 1 calc R U . . .
H20B H 0.0047 0.7034 0.1473 0.055 Uiso 1 1 calc R U . . .
O1W O 0.2837(7) 0.6761(4) 0.0666(3) 0.0506(18) Uani 1 1 d . . . . .
O2W O -0.3419(7) 0.9168(4) 0.2368(4) 0.069(2) Uani 1 1 d . . . . .
O3W O -0.2311(7) 0.8883(4) 0.3577(3) 0.058(2) Uani 1 1 d . . . . .
O4W O -0.0959(7) 0.9344(4) 0.2661(3) 0.056(2) Uani 1 1 d . . . . .
O5W O 0.9347(6) 0.8536(4) -0.1424(3) 0.0526(19) Uani 1 1 d . . . . .
O6W O 0.6990(7) 0.8797(4) -0.1315(3) 0.056(2) Uani 1 1 d . . . . .
O7W O 0.7632(7) 0.8550(4) -0.2427(3) 0.055(2) Uani 1 1 d . . . . .
O10W O 0.2709(10) 0.6344(5) 0.1746(4) 0.082(3) Uani 1 1 d . . . . .
O11W O 0.5053(9) 0.5906(5) 0.3075(5) 0.083(3) Uani 1 1 d . . . . .
O12W O 0.4715(13) 0.5647(7) 0.1894(7) 0.123(5) Uani 1 1 d . . . . .
O13W O 0.9164(14) 0.6099(7) 0.0160(6) 0.129(5) Uani 1 1 d . . . . .
O14W O -0.1219(19) 0.5709(9) 0.1263(9) 0.170(8) Uani 1 1 d . . . . .
O15W O 0.1373(18) 0.5858(8) 0.0146(11) 0.212(13) Uani 1 1 d . . . . .
O16W O 0.454(2) 0.5912(11) 0.0419(13) 0.225(12) Uani 1 1 d . . . . .
O17W O 0.248(4) 0.5343(18) -0.0880(19) 0.40(3) Uani 1 1 d . . . . .
O18W O 0.856(4) 0.5233(15) -0.0629(10) 0.36(3) Uani 1 1 d . . . . .
O19W O 0.623(3) 0.6142(17) 0.1096(13) 0.32(2) Uani 1 1 d . . . . .
O20W O 0.542(4) 0.468(3) 0.0572(18) 0.47(4) Uani 1 1 d . . . . .
O21W O 0.2867(10) 0.6062(6) -0.1971(5) 0.092(3) Uani 1 1 d . . . . .
O22W O 0.2721(10) 0.7755(9) -0.2375(5) 0.118(5) Uani 1 1 d . . . . .
O23W O 0.7663(8) 0.9387(4) 0.0181(4) 0.066(2) Uani 1 1 d . . . . .
O24W O 0.9872(11) 0.9818(6) -0.1792(6) 0.102(4) Uani 1 1 d . . . . .
O25W O 0.5579(11) 0.9370(7) 0.3559(6) 0.111(4) Uani 1 1 d . . . . .
O26W O -0.1706(10) 0.9446(5) 0.1333(4) 0.083(3) Uani 1 1 d . . . . .
O27W O -0.0899(15) 1.0478(9) 0.3268(11) 0.198(12) Uani 1 1 d . . . . .
O28W O -0.3055(11) 1.0355(6) 0.1880(5) 0.095(4) Uani 1 1 d . . . . .
O29W O -0.126(2) 1.1053(16) 0.2300(12) 0.246(14) Uani 1 1 d . . . . .
O30W O 0.807(2) 0.9925(11) -0.2569(13) 0.229(14) Uani 1 1 d . . . . .


_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 O1 2.328(7) . ?
Gd1 O2 2.347(7) . ?
Gd1 O3 2.348(6) . ?
Gd1 O4 2.372(7) . ?
Gd1 O1W 2.425(8) . ?
Gd1 N4 2.629(8) . ?
Gd1 N3 2.629(8) . ?
Gd1 N1 2.633(8) . ?
Gd1 N2 2.685(9) . ?
Mn2 O13 2.146(7) 4_576 ?
Mn2 O2W 2.150(9) . ?
Mn2 O7 2.155(8) . ?
Mn2 O4W 2.159(8) . ?
Mn2 O16 2.179(8) . ?
Mn2 O3W 2.305(8) . ?
Mn1 O7W 2.160(8) . ?
Mn1 O10 2.166(7) . ?
Mn1 O6W 2.189(8) . ?
Mn1 O7 2.192(8) 4_675 ?
Mn1 O5W 2.200(8) . ?
Mn1 O13 2.236(8) 1_655 ?
P1 O6 1.501(10) . ?
P1 O5 1.529(9) . ?
P1 O7 1.541(8) 1_655 ?
P1 C5 1.825(12) . ?
P2 O8 1.506(9) . ?
P2 O9 1.522(8) . ?
P2 O10 1.523(7) . ?
P2 C10 1.841(12) . ?
P3 O11 1.504(9) . ?
P3 O12 1.509(8) . ?
P3 O13 1.559(8) . ?
P3 C15 1.828(10) . ?
P4 O15 1.492(9) . ?
P4 O16 1.508(9) . ?
P4 O14 1.546(8) . ?
P4 C20 1.797(12) . ?
O1 C4 1.220(13) . ?
O2 C9 1.253(12) . ?
O3 C14 1.262(12) . ?
O4 C19 1.248(13) . ?
O7 P1 1.541(8) 1_455 ?
O7 Mn1 2.192(8) 4_476 ?
O13 Mn2 2.146(7) 4_575 ?
O13 Mn1 2.236(8) 1_455 ?
N1 C18 1.478(13) . ?
N1 C17 1.487(15) . ?
N1 C1 1.495(14) . ?
N2 C2 1.461(14) . ?
N2 C6 1.470(13) . ?
N2 C3 1.494(13) . ?
N3 C8 1.466(13) . ?
N3 C7 1.496(13) . ?
N3 C11 1.501(13) . ?
N4 C13 1.477(14) . ?
N4 C12 1.486(13) . ?
N4 C16 1.488(13) . ?
N5 C19 1.325(14) . ?
N5 C20 1.435(14) . ?
N6 C4 1.317(15) . ?
N6 C5 1.466(16) . ?
N7 C9 1.291(14) . ?
N7 C10 1.459(15) . ?
N8 C14 1.345(13) . ?
N8 C15 1.458(13) . ?
C1 C2 1.492(15) . ?
C3 C4 1.523(15) . ?
C6 C7 1.499(15) . ?
C8 C9 1.519(16) . ?
C11 C12 1.488(15) . ?
C13 C14 1.490(15) . ?
C16 C17 1.556(15) . ?
C18 C19 1.491(16) . ?

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 Gd1 O2 83.5(3) . . ?
O1 Gd1 O3 144.4(2) . . ?
O2 Gd1 O3 83.8(2) . . ?
O1 Gd1 O4 84.9(3) . . ?
O2 Gd1 O4 145.2(2) . . ?
O3 Gd1 O4 86.9(2) . . ?
O1 Gd1 O1W 71.8(3) . . ?
O2 Gd1 O1W 73.7(3) . . ?
O3 Gd1 O1W 72.8(2) . . ?
O4 Gd1 O1W 71.5(3) . . ?
O1 Gd1 N4 141.1(3) . . ?
O2 Gd1 N4 132.2(2) . . ?
O3 Gd1 N4 66.9(2) . . ?
O4 Gd1 N4 72.5(3) . . ?
O1W Gd1 N4 126.4(3) . . ?
O1 Gd1 N3 131.0(3) . . ?
O2 Gd1 N3 66.2(2) . . ?
O3 Gd1 N3 71.7(2) . . ?
O4 Gd1 N3 140.8(3) . . ?
O1W Gd1 N3 128.3(2) . . ?
N4 Gd1 N3 69.0(3) . . ?
O1 Gd1 N1 72.8(3) . . ?
O2 Gd1 N1 138.7(3) . . ?
O3 Gd1 N1 133.9(3) . . ?
O4 Gd1 N1 66.6(3) . . ?
O1W Gd1 N1 126.5(3) . . ?
N4 Gd1 N1 69.3(3) . . ?
N3 Gd1 N1 105.2(3) . . ?
O1 Gd1 N2 65.6(3) . . ?
O2 Gd1 N2 72.2(3) . . ?
O3 Gd1 N2 139.4(2) . . ?
O4 Gd1 N2 130.8(2) . . ?
O1W Gd1 N2 127.4(3) . . ?
N4 Gd1 N2 106.2(3) . . ?
N3 Gd1 N2 68.8(3) . . ?
N1 Gd1 N2 67.4(3) . . ?
O13 Mn2 O2W 172.6(3) 4_576 . ?
O13 Mn2 O7 82.4(3) 4_576 . ?
O2W Mn2 O7 90.5(3) . . ?
O13 Mn2 O4W 95.9(3) 4_576 . ?
O2W Mn2 O4W 90.7(3) . . ?
O7 Mn2 O4W 168.2(3) . . ?
O13 Mn2 O16 94.2(3) 4_576 . ?
O2W Mn2 O16 88.7(4) . . ?
O7 Mn2 O16 96.9(3) . . ?
O4W Mn2 O16 94.8(3) . . ?
O13 Mn2 O3W 84.9(3) 4_576 . ?
O2W Mn2 O3W 92.1(4) . . ?
O7 Mn2 O3W 81.7(3) . . ?
O4W Mn2 O3W 86.6(3) . . ?
O16 Mn2 O3W 178.3(3) . . ?
O7W Mn1 O10 169.8(3) . . ?
O7W Mn1 O6W 85.8(3) . . ?
O10 Mn1 O6W 87.5(3) . . ?
O7W Mn1 O7 86.9(3) . 4_675 ?
O10 Mn1 O7 88.6(3) . 4_675 ?
O6W Mn1 O7 112.4(3) . 4_675 ?
O7W Mn1 O5W 90.6(3) . . ?
O10 Mn1 O5W 96.6(3) . . ?
O6W Mn1 O5W 85.6(3) . . ?
O7 Mn1 O5W 161.6(3) 4_675 . ?
O7W Mn1 O13 100.5(3) . 1_655 ?
O10 Mn1 O13 87.6(3) . 1_655 ?
O6W Mn1 O13 167.0(3) . 1_655 ?
O7 Mn1 O13 79.5(3) 4_675 1_655 ?
O5W Mn1 O13 83.0(3) . 1_655 ?
O6 P1 O5 113.3(6) . . ?
O6 P1 O7 113.1(5) . 1_655 ?
O5 P1 O7 112.3(5) . 1_655 ?
O6 P1 C5 108.0(6) . . ?
O5 P1 C5 104.9(5) . . ?
O7 P1 C5 104.4(5) 1_655 . ?
O8 P2 O9 114.5(4) . . ?
O8 P2 O10 111.5(4) . . ?
O9 P2 O10 110.1(4) . . ?
O8 P2 C10 107.1(5) . . ?
O9 P2 C10 106.1(5) . . ?
O10 P2 C10 107.0(5) . . ?
O11 P3 O12 113.8(5) . . ?
O11 P3 O13 111.1(4) . . ?
O12 P3 O13 112.0(4) . . ?
O11 P3 C15 107.8(5) . . ?
O12 P3 C15 106.5(5) . . ?
O13 P3 C15 105.0(5) . . ?
O15 P4 O16 115.1(5) . . ?
O15 P4 O14 113.8(5) . . ?
O16 P4 O14 105.3(4) . . ?
O15 P4 C20 105.9(5) . . ?
O16 P4 C20 109.0(5) . . ?
O14 P4 C20 107.5(5) . . ?
C4 O1 Gd1 125.6(7) . . ?
C9 O2 Gd1 124.3(7) . . ?
C14 O3 Gd1 121.5(6) . . ?
C19 O4 Gd1 122.6(7) . . ?
P1 O7 Mn2 129.7(4) 1_455 . ?
P1 O7 Mn1 130.6(4) 1_455 4_476 ?
Mn2 O7 Mn1 99.6(3) . 4_476 ?
P2 O10 Mn1 136.9(4) . . ?
P3 O13 Mn2 125.9(4) . 4_575 ?
P3 O13 Mn1 134.8(4) . 1_455 ?
Mn2 O13 Mn1 98.5(3) 4_575 1_455 ?
P4 O16 Mn2 147.2(5) . . ?
C18 N1 C17 111.2(9) . . ?
C18 N1 C1 109.7(8) . . ?
C17 N1 C1 108.2(8) . . ?
C18 N1 Gd1 105.9(6) . . ?
C17 N1 Gd1 110.3(6) . . ?
C1 N1 Gd1 111.6(6) . . ?
C2 N2 C6 109.5(8) . . ?
C2 N2 C3 112.1(8) . . ?
C6 N2 C3 109.3(8) . . ?
C2 N2 Gd1 111.2(7) . . ?
C6 N2 Gd1 109.1(6) . . ?
C3 N2 Gd1 105.5(6) . . ?
C8 N3 C7 110.8(8) . . ?
C8 N3 C11 109.6(8) . . ?
C7 N3 C11 108.8(8) . . ?
C8 N3 Gd1 106.3(6) . . ?
C7 N3 Gd1 110.7(6) . . ?
C11 N3 Gd1 110.7(5) . . ?
C13 N4 C12 111.6(8) . . ?
C13 N4 C16 109.8(8) . . ?
C12 N4 C16 108.8(8) . . ?
C13 N4 Gd1 105.1(6) . . ?
C12 N4 Gd1 110.6(6) . . ?
C16 N4 Gd1 110.9(6) . . ?
C19 N5 C20 124.8(9) . . ?
C4 N6 C5 119.3(10) . . ?
C9 N7 C10 121.0(9) . . ?
C14 N8 C15 123.0(9) . . ?
C2 C1 N1 112.3(9) . . ?
N2 C2 C1 112.9(9) . . ?
N2 C3 C4 110.3(9) . . ?
O1 C4 N6 123.4(10) . . ?
O1 C4 C3 120.5(9) . . ?
N6 C4 C3 115.9(10) . . ?
N6 C5 P1 111.1(9) . . ?
N2 C6 C7 113.1(9) . . ?
N3 C7 C6 113.7(9) . . ?
N3 C8 C9 110.7(8) . . ?
O2 C9 N7 123.7(10) . . ?
O2 C9 C8 118.3(9) . . ?
N7 C9 C8 118.0(9) . . ?
N7 C10 P2 111.0(8) . . ?
C12 C11 N3 112.5(8) . . ?
N4 C12 C11 114.6(8) . . ?
N4 C13 C14 110.8(9) . . ?
O3 C14 N8 121.3(9) . . ?
O3 C14 C13 120.9(9) . . ?
N8 C14 C13 117.8(9) . . ?
N8 C15 P3 108.7(7) . . ?
N4 C16 C17 110.4(9) . . ?
N1 C17 C16 112.5(9) . . ?
N1 C18 C19 111.9(9) . . ?
O4 C19 N5 122.9(10) . . ?
O4 C19 C18 120.2(10) . . ?
N5 C19 C18 116.9(9) . . ?
N5 C20 P4 114.8(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H14 O9 0.84 1.92 2.521(11) 127.7 1_455
N5 H5 O12 0.88 1.99 2.825(11) 157.2 4_576
N6 H6 O16 0.88 2.19 3.048(13) 163.9 1_655
N7 H7 O5 0.88 1.97 2.830(13) 165.5 4_575
N8 H8 O10 0.88 1.91 2.781(11) 170.6 1_455
C6 H6B O8 0.99 2.37 3.256(13) 148.0 .
C7 H7A O23W 0.99 2.47 3.444(15) 167.5 3_675
C8 H8A O5 0.99 2.60 3.319(13) 129.9 4_575
C11 H11B O11 0.99 2.54 3.432(13) 150.6 .
C12 H12A O23W 0.99 2.36 3.311(14) 159.5 3_675
C13 H13A O14 0.99 2.55 3.474(13) 154.8 .
C17 H4B O24W 0.99 2.42 3.368(17) 159.7 3_675

_refine_diff_density_max         4.682
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.253

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1471150'
_audit_update_record             
;
2016-03-29 deposited with the CCDC.
2016-05-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H37 Gd Mn2 N8 O21 P4, 5(O)'
_chemical_formula_sum            'C20 H37 Gd Mn2 N8 O28 P4'
_chemical_formula_weight         1228.59

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'
P P 0.1023 0.0942 '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                   26.090(5)
_cell_length_b                   14.510(5)
_cell_length_c                   12.200(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 110.190(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     4335(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1589
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20

_exptl_crystal_description       octahedron
_exptl_crystal_colour            white
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_F_000             2448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    3.482
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.82653
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_source                   'synchrotron radiation'
_diffrn_measurement_device_type  'PILATUS DECTRIS 6M'
_diffrn_measurement_method       'Phi scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24777
_diffrn_reflns_av_unetI/netI     0.3079
_diffrn_reflns_av_R_equivalents  0.4237
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.549
_diffrn_reflns_theta_max         31.096
_diffrn_reflns_theta_full        29.730
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4318
_reflns_number_gt                1874
_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       'M2DM bruker'
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_structure_solution    'SIR2011 (POlidori 2011)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?


_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)+(0.0865P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4318
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1811
_refine_ls_R_factor_gt           0.1361
_refine_ls_wR_factor_ref         0.3221
_refine_ls_wR_factor_gt          0.2858
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_restrained_S_all      0.904
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 0.0000 0.28407(9) 0.2500 0.0536(5) Uani 1 2 d S T P . .
Mn1 Mn -0.23042(11) 0.3504(3) -0.4336(3) 0.0963(12) Uani 1 1 d . . . . .
P1 P 0.2463(2) 0.3293(6) 0.2208(6) 0.102(2) Uani 1 1 d . . . . .
P2 P -0.09447(18) 0.3561(4) -0.2947(5) 0.0821(16) Uani 1 1 d . . . . .
O1 O 0.0798(4) 0.3298(8) 0.2101(10) 0.065(3) Uani 1 1 d . . . . .
O2 O -0.0515(4) 0.3308(8) 0.0578(9) 0.059(3) Uani 1 1 d . . . . .
O3 O 0.2840(5) 0.4148(15) 0.2591(15) 0.135(7) Uani 1 1 d . . . . .
H3O H 0.3167 0.3984 0.2769 0.203 Uiso 0.5 1 calc R U P . .
O4 O 0.2549(9) 0.2579(16) 0.3108(18) 0.144(7) Uani 1 1 d . . . . .
O5 O -0.2542(5) 0.2164(11) -0.3978(13) 0.097(5) Uani 1 1 d . . . . .
O6 O -0.0473(5) 0.2916(11) -0.2518(17) 0.111(6) Uani 1 1 d . . . . .
O7 O -0.0838(5) 0.4413(12) -0.3560(14) 0.109(5) Uani 1 1 d . . . . .
O8 O -0.1457(5) 0.3066(10) -0.3661(12) 0.086(4) Uani 1 1 d . . . . .
N1 N 0.0252(5) 0.1720(11) 0.1041(12) 0.064(4) Uani 1 1 d . . . . .
N2 N -0.0819(6) 0.1717(11) 0.1369(14) 0.073(4) Uani 1 1 d . . . . .
N3 N -0.1266(6) 0.3301(13) -0.1042(13) 0.081(5) Uani 1 1 d . . . . .
H3 H -0.1599 0.3088 -0.1383 0.097 Uiso 1 1 calc R U . . .
N4 N 0.1370(5) 0.3193(11) 0.1088(13) 0.073(4) Uani 1 1 d . . . . .
H4 H 0.1422 0.2955 0.0471 0.087 Uiso 1 1 calc R U . . .
C1 C -0.0251(7) 0.1280(14) 0.0176(17) 0.077(5) Uani 1 1 d . . . . .
H1A H -0.0439 0.1731 -0.0441 0.093 Uiso 1 1 calc R U . . .
H1B H -0.0142 0.0747 -0.0200 0.093 Uiso 1 1 calc R U . . .
C2 C -0.0630(7) 0.0967(14) 0.0774(16) 0.073(5) Uani 1 1 d . . . . .
H2B H -0.0444 0.0492 0.1357 0.088 Uiso 1 1 calc R U . . .
H2A H -0.0953 0.0676 0.0190 0.088 Uiso 1 1 calc R U . . .
C3 C -0.1238(6) 0.2298(13) 0.0511(16) 0.068(5) Uani 1 1 d . . . . .
H3A H -0.1462 0.2615 0.0907 0.082 Uiso 1 1 calc R U . . .
H3B H -0.1482 0.1902 -0.0111 0.082 Uiso 1 1 calc R U . . .
C4 C -0.0974(7) 0.2995(13) -0.0017(19) 0.072(5) Uani 1 1 d . . . . .
C5 C -0.1052(7) 0.3994(17) -0.1640(17) 0.091(7) Uani 1 1 d . . . . .
H5A H -0.0701 0.4228 -0.1091 0.110 Uiso 1 1 calc R U . . .
H5B H -0.1310 0.4518 -0.1860 0.110 Uiso 1 1 calc R U . . .
C6 C 0.0533(8) 0.2318(16) 0.0462(18) 0.086(6) Uani 1 1 d . . . . .
H6B H 0.0257 0.2663 -0.0169 0.103 Uiso 1 1 calc R U . . .
H6A H 0.0740 0.1927 0.0095 0.103 Uiso 1 1 calc R U . . .
C7 C 0.0917(6) 0.2990(15) 0.1261(17) 0.076(6) Uani 1 1 d . . . . .
C8 C 0.1787(7) 0.3772(15) 0.1826(19) 0.084(6) Uani 1 1 d . . . . .
H8A H 0.1709 0.3893 0.2552 0.101 Uiso 1 1 calc R U . . .
H8B H 0.1777 0.4370 0.1429 0.101 Uiso 1 1 calc R U . . .
C9 C -0.1063(7) 0.1282(13) 0.2215(17) 0.071(5) Uani 1 1 d . . . . .
H9B H -0.1309 0.1730 0.2393 0.086 Uiso 1 1 calc R U . . .
H9A H -0.1283 0.0738 0.1841 0.086 Uiso 1 1 calc R U . . .
C10 C 0.0626(8) 0.0988(14) 0.166(2) 0.088(6) Uani 1 1 d . . . . .
H10A H 0.0805 0.0733 0.1131 0.105 Uiso 1 1 calc R U . . .
H10B H 0.0409 0.0486 0.1837 0.105 Uiso 1 1 calc R U . . .
O1W O 0.0000 0.4491(13) 0.2500 0.076(5) Uani 1 2 d S T P . .
O2W O -0.1922(7) 0.4788(14) -0.4608(18) 0.129(6) Uani 1 1 d . . . . .
O3W O -0.2392(7) 0.4094(16) -0.2743(17) 0.143(7) Uani 1 1 d . . . . .
O4W O -0.3139(11) 0.422(3) -0.510(3) 0.31(2) Uani 1 1 d . . . . .
O10W O 0.0000 -0.0998(16) 0.2500 0.119(8) Uani 1 2 d S T P . .
O11W O 0.3779(8) 0.3855(15) 0.219(3) 0.174(10) Uani 1 1 d . . . . .
O12A O -0.275(7) 0.599(12) -0.545(14) 0.60(14) Uani 0.52 1 d . . P . .
O12B O -0.2497(9) 0.641(2) -0.505(2) 0.071(8) Uani 0.48 1 d . . P . .


_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 O2 2.364(10) . ?
Gd1 O2 2.364(10) 2 ?
Gd1 O1 2.391(8) 2 ?
Gd1 O1 2.391(8) . ?
Gd1 O1W 2.394(19) . ?
Gd1 N1 2.655(14) 2 ?
Gd1 N1 2.655(14) . ?
Gd1 N2 2.663(15) 2 ?
Gd1 N2 2.663(15) . ?
Mn1 O5 2.131(15) . ?
Mn1 O8 2.170(13) . ?
Mn1 O5 2.182(15) 7_454 ?
Mn1 O2W 2.19(2) . ?
Mn1 O3W 2.207(17) . ?
Mn1 O4W 2.30(2) . ?
P1 O4 1.47(2) . ?
P1 O3 1.550(19) . ?
P1 O5 1.588(16) 8_556 ?
P1 C8 1.803(19) . ?
P2 O6 1.489(14) . ?
P2 O8 1.503(13) . ?
P2 O7 1.520(17) . ?
P2 C5 1.82(2) . ?
O1 C7 1.25(2) . ?
O2 C4 1.25(2) . ?
O5 P1 1.588(16) 8_455 ?
O5 Mn1 2.182(15) 7_454 ?
N1 C10 1.46(2) . ?
N1 C6 1.47(2) . ?
N1 C1 1.51(2) . ?
N2 C2 1.48(2) . ?
N2 C3 1.49(2) . ?
N2 C9 1.52(2) . ?
N3 C4 1.30(2) . ?
N3 C5 1.46(3) . ?
N4 C7 1.30(2) . ?
N4 C8 1.42(2) . ?
C1 C2 1.49(3) . ?
C3 C4 1.49(2) . ?
C6 C7 1.49(3) . ?
C9 C10 1.51(3) 2 ?
C10 C9 1.51(3) 2 ?
O12A O12B 0.9(2) . ?

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
O2 Gd1 O2 146.7(6) . 2 ?
O2 Gd1 O1 83.4(4) . 2 ?
O2 Gd1 O1 87.5(4) 2 2 ?
O2 Gd1 O1 87.5(4) . . ?
O2 Gd1 O1 83.4(4) 2 . ?
O1 Gd1 O1 147.8(6) 2 . ?
O2 Gd1 O1W 73.3(3) . . ?
O2 Gd1 O1W 73.3(3) 2 . ?
O1 Gd1 O1W 73.9(3) 2 . ?
O1 Gd1 O1W 73.9(3) . . ?
O2 Gd1 N1 130.8(4) . 2 ?
O2 Gd1 N1 72.5(4) 2 2 ?
O1 Gd1 N1 66.4(4) 2 2 ?
O1 Gd1 N1 137.8(4) . 2 ?
O1W Gd1 N1 127.8(3) . 2 ?
O2 Gd1 N1 72.5(4) . . ?
O2 Gd1 N1 130.8(4) 2 . ?
O1 Gd1 N1 137.8(4) 2 . ?
O1 Gd1 N1 66.4(4) . . ?
O1W Gd1 N1 127.8(3) . . ?
N1 Gd1 N1 104.5(7) 2 . ?
O2 Gd1 N2 140.3(4) . 2 ?
O2 Gd1 N2 65.3(4) 2 2 ?
O1 Gd1 N2 131.6(4) 2 2 ?
O1 Gd1 N2 71.1(4) . 2 ?
O1W Gd1 N2 127.7(4) . 2 ?
N1 Gd1 N2 67.5(4) 2 2 ?
N1 Gd1 N2 68.4(4) . 2 ?
O2 Gd1 N2 65.3(4) . . ?
O2 Gd1 N2 140.3(4) 2 . ?
O1 Gd1 N2 71.1(4) 2 . ?
O1 Gd1 N2 131.6(4) . . ?
O1W Gd1 N2 127.7(4) . . ?
N1 Gd1 N2 68.4(4) 2 . ?
N1 Gd1 N2 67.5(4) . . ?
N2 Gd1 N2 104.5(7) 2 . ?
O5 Mn1 O8 89.2(6) . . ?
O5 Mn1 O5 79.4(6) . 7_454 ?
O8 Mn1 O5 93.4(6) . 7_454 ?
O5 Mn1 O2W 170.5(6) . . ?
O8 Mn1 O2W 81.3(6) . . ?
O5 Mn1 O2W 100.4(7) 7_454 . ?
O5 Mn1 O3W 92.7(7) . . ?
O8 Mn1 O3W 100.4(6) . . ?
O5 Mn1 O3W 164.0(6) 7_454 . ?
O2W Mn1 O3W 89.7(8) . . ?
O5 Mn1 O4W 101.0(13) . . ?
O8 Mn1 O4W 169.8(13) . . ?
O5 Mn1 O4W 88.7(11) 7_454 . ?
O2W Mn1 O4W 88.5(13) . . ?
O3W Mn1 O4W 79.1(12) . . ?
O4 P1 O3 115.0(13) . . ?
O4 P1 O5 109.7(12) . 8_556 ?
O3 P1 O5 114.5(10) . 8_556 ?
O4 P1 C8 110.4(12) . . ?
O3 P1 C8 103.4(10) . . ?
O5 P1 C8 103.0(8) 8_556 . ?
O6 P2 O8 111.4(9) . . ?
O6 P2 O7 114.4(9) . . ?
O8 P2 O7 112.4(8) . . ?
O6 P2 C5 105.5(10) . . ?
O8 P2 C5 107.3(8) . . ?
O7 P2 C5 105.1(11) . . ?
C7 O1 Gd1 123.2(10) . . ?
C4 O2 Gd1 125.0(12) . . ?
P1 O5 Mn1 131.0(9) 8_455 . ?
P1 O5 Mn1 127.9(9) 8_455 7_454 ?
Mn1 O5 Mn1 100.6(6) . 7_454 ?
P2 O8 Mn1 131.7(9) . . ?
C10 N1 C6 108.8(13) . . ?
C10 N1 C1 108.4(15) . . ?
C6 N1 C1 111.8(15) . . ?
C10 N1 Gd1 112.0(11) . . ?
C6 N1 Gd1 104.0(11) . . ?
C1 N1 Gd1 111.8(9) . . ?
C2 N2 C3 111.0(15) . . ?
C2 N2 C9 108.3(15) . . ?
C3 N2 C9 109.6(13) . . ?
C2 N2 Gd1 111.1(10) . . ?
C3 N2 Gd1 106.3(10) . . ?
C9 N2 Gd1 110.6(11) . . ?
C4 N3 C5 121.3(14) . . ?
C7 N4 C8 124.6(16) . . ?
C2 C1 N1 110.4(15) . . ?
C1 C2 N2 113.9(15) . . ?
N2 C3 C4 110.7(13) . . ?
O2 C4 N3 124.0(17) . . ?
O2 C4 C3 119.2(18) . . ?
N3 C4 C3 116.4(16) . . ?
N3 C5 P2 113.6(16) . . ?
N1 C6 C7 114.0(16) . . ?
O1 C7 N4 123.1(18) . . ?
O1 C7 C6 117.9(13) . . ?
N4 C7 C6 118.9(17) . . ?
N4 C8 P1 113.7(13) . . ?
C10 C9 N2 111.8(13) 2 . ?
N1 C10 C9 115.0(15) . 2 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O3 H3O O11W 0.84 1.97 2.70(3) 144.4 .
N3 H3 O4 0.88 2.30 3.17(2) 168.1 8_455
N3 H3 O3W 0.88 2.61 3.17(2) 122.8 .
N4 H4 O8 0.88 2.25 3.052(19) 152.0 2_554
C2 H2B O10W 0.99 2.62 3.59(3) 167.5 .
C6 H6B O2 0.99 2.65 3.14(2) 110.4 .
C8 H8B O2W 0.99 2.45 3.21(3) 132.3 2_554
C9 H9A O12A 0.99 2.54 3.14(15) 118.6 4_444
C10 H10B O10W 0.99 2.65 3.63(3) 169.8 .
O3 H3O O11W 0.84 1.97 2.70(3) 144.4 .
N3 H3 O4 0.88 2.30 3.17(2) 168.1 8_455
N3 H3 O3W 0.88 2.61 3.17(2) 122.8 .
N4 H4 O8 0.88 2.25 3.052(19) 152.0 2_554
C2 H2B O10W 0.99 2.62 3.59(3) 167.5 .
C6 H6B O2 0.99 2.65 3.14(2) 110.4 .
C8 H8B O2W 0.99 2.45 3.21(3) 132.3 2_554
C9 H9A O12A 0.99 2.54 3.14(15) 118.6 4_444
C10 H10B O10W 0.99 2.65 3.63(3) 169.8 .

_refine_diff_density_max         3.058
_refine_diff_density_min         -3.059
_refine_diff_density_rms         0.247

_shelxl_version_number           2013-2

