# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_nigd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.25 H33 Gd N5 Ni O16.25'
_chemical_formula_weight         954.59

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.286(3)
_cell_length_b                   26.990(8)
_cell_length_c                   12.817(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.722(5)
_cell_angle_gamma                90.00
_cell_volume                     3859.2(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6196
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      26.73

_exptl_crystal_description       'Block Prism'
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1910
_exptl_absorpt_coefficient_mu    2.267
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7419
_exptl_absorpt_correction_T_max  0.8574
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) was used for absorption correction. 
R(int) was 0.3284 before and 0.1528 after correction 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61924
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.73
_reflns_number_total             8178
_reflns_number_gt                7552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 All the non-hydrogen atoms were refined anisotropically except the disordered
nitrate groups. 

 For the disordered methanol solvent molecule hydrogen atoms were not 
added geometrically but to the molecular formula.

 For the disordered group we have used several contrainsts and restraints such
as DFIX, DANG, FLAT, ISOR, SIMU etc. for better convergence of the structure. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0769P)²+27.8216P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8178
_refine_ls_number_parameters     513
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.1948
_refine_ls_wR_factor_gt          0.1829
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.160
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.37811(8) 0.26287(3) 0.25094(7) 0.0208(2) Uani 1 1 d . . .
Gd1 Gd 1.43550(4) 0.391548(14) 0.23589(3) 0.03002(15) Uani 1 1 d . A .
N11 N 1.2784(5) 0.2231(2) 0.3407(4) 0.0207(12) Uani 1 1 d . . .
N31 N 1.4555(5) 0.2087(2) 0.1744(5) 0.0232(12) Uani 1 1 d . . .
N51 N 1.6757(10) 0.3489(4) 0.3010(11) 0.048(4) Uani 0.45(2) 1 d PDU A 1
N51A N 1.6739(11) 0.3588(8) 0.3396(13) 0.068(4) Uani 0.55(2) 1 d PDU A 2
N61 N 1.5929(8) 0.4806(3) 0.2569(6) 0.048(2) Uani 1 1 d . . .
N71 N 1.2173(10) 0.4395(3) 0.1609(7) 0.059(2) Uani 1 1 d . . .
O11 O 1.3420(4) 0.32661(18) 0.3216(4) 0.0229(10) Uani 1 1 d . A .
O12 O 1.3568(6) 0.4131(2) 0.4066(5) 0.0414(15) Uani 1 1 d . A .
O13 O 1.2172(4) 0.25978(19) 0.1439(4) 0.0264(11) Uani 1 1 d . . .
H13A H 1.1799 0.2893 0.1151 0.032 Uiso 1 1 calc R . .
O31 O 1.4441(5) 0.31363(19) 0.1570(4) 0.0267(11) Uani 1 1 d . A .
O32 O 1.4304(5) 0.3903(2) 0.0360(4) 0.0324(12) Uani 1 1 d . A .
O33 O 1.5260(5) 0.2552(2) 0.3732(4) 0.0295(12) Uani 1 1 d . . .
H33 H 1.5303 0.2749 0.4350 0.035 Uiso 1 1 calc R . .
O51 O 1.5917(9) 0.3509(4) 0.3656(9) 0.014(3) Uani 0.45(2) 1 d PDU A 1
O51A O 1.5709(12) 0.3533(8) 0.3803(14) 0.076(5) Uani 0.55(2) 1 d PDU A 2
O52 O 1.7794(11) 0.3247(7) 0.3324(16) 0.071(6) Uani 0.45(2) 1 d PDU A 1
O52A O 1.7801(11) 0.3453(7) 0.3954(13) 0.076(5) Uani 0.55(2) 1 d PDU A 2
O53 O 1.6532(18) 0.3717(8) 0.2048(12) 0.072(5) Uani 0.45(2) 1 d PDU A 1
O53A O 1.6657(12) 0.3753(6) 0.2376(10) 0.048(3) Uani 0.55(2) 1 d PDU A 2
O61 O 1.6580(8) 0.5167(3) 0.2698(6) 0.063(2) Uani 1 1 d . A .
O62 O 1.5543(8) 0.4588(3) 0.3340(5) 0.065(2) Uani 1 1 d . A .
O63 O 1.5604(7) 0.4617(3) 0.1668(5) 0.058(2) Uani 1 1 d . A .
O71 O 1.1034(13) 0.4642(4) 0.1230(11) 0.124(5) Uani 1 1 d . A .
O72 O 1.3106(6) 0.4636(2) 0.1911(5) 0.0446(15) Uani 1 1 d . A .
O73 O 1.2219(6) 0.3923(2) 0.1616(5) 0.0395(14) Uani 1 1 d . A .
C11 C 1.2795(4) 0.28845(13) 0.4765(3) 0.0230(14) Uani 1 1 d G . .
C12 C 1.2544(4) 0.29460(14) 0.5786(3) 0.0248(15) Uani 1 1 d G . .
H12 H 1.2300 0.2670 0.6161 0.030 Uiso 1 1 calc R . .
C13 C 1.2650(4) 0.34110(17) 0.6256(3) 0.0271(15) Uani 1 1 d G . .
H13 H 1.2478 0.3453 0.6954 0.032 Uiso 1 1 calc R . .
C14 C 1.3007(5) 0.38146(13) 0.5706(4) 0.0304(16) Uani 1 1 d G A .
H14 H 1.3080 0.4132 0.6028 0.036 Uiso 1 1 calc R . .
C15 C 1.3259(4) 0.37531(14) 0.4686(3) 0.0284(16) Uani 1 1 d G . .
C16 C 1.3153(4) 0.32881(16) 0.4215(3) 0.0241(14) Uani 1 1 d G A .
C17 C 1.2513(6) 0.2394(3) 0.4291(5) 0.0214(14) Uani 1 1 d . . .
H17A H 1.2086 0.2173 0.4675 0.026 Uiso 1 1 calc R . .
C18 C 1.2341(6) 0.1757(3) 0.3023(6) 0.0243(15) Uani 1 1 d . . .
C19 C 1.1806(6) 0.1718(3) 0.1974(6) 0.0269(15) Uani 1 1 d . . .
C20 C 1.1366(8) 0.1250(3) 0.1621(7) 0.0358(18) Uani 1 1 d . . .
H20A H 1.1004 0.1210 0.0907 0.043 Uiso 1 1 calc R . .
C21 C 1.1454(8) 0.0845(3) 0.2306(7) 0.0371(19) Uani 1 1 d . . .
H21A H 1.1116 0.0536 0.2061 0.045 Uiso 1 1 calc R . .
C22 C 1.2018(7) 0.0886(3) 0.3321(7) 0.0345(18) Uani 1 1 d . . .
H22A H 1.2113 0.0604 0.3768 0.041 Uiso 1 1 calc R . .
C23 C 1.2453(7) 0.1346(3) 0.3695(6) 0.0277(15) Uani 1 1 d . . .
H23A H 1.2826 0.1380 0.4407 0.033 Uiso 1 1 calc R . .
C24 C 1.1643(7) 0.2121(3) 0.1150(6) 0.0282(16) Uani 1 1 d . . .
H24A H 1.1976 0.2000 0.0526 0.034 Uiso 1 1 calc R . .
H24B H 1.0771 0.2170 0.0929 0.034 Uiso 1 1 calc R . .
C25 C 1.3485(15) 0.4628(4) 0.4505(9) 0.082(5) Uani 1 1 d . . .
H25A H 1.3722 0.4874 0.4013 0.122 Uiso 1 1 calc R A .
H25B H 1.4020 0.4652 0.5181 0.122 Uiso 1 1 calc R . .
H25C H 1.2658 0.4692 0.4615 0.122 Uiso 1 1 calc R . .
C31 C 1.4529(6) 0.2563(3) 0.0129(5) 0.0269(16) Uani 1 1 d . . .
C32 C 1.4577(6) 0.2507(3) -0.0972(6) 0.0289(16) Uani 1 1 d . . .
H32A H 1.4669 0.2187 -0.1258 0.035 Uiso 1 1 calc R . .
C33 C 1.4490(7) 0.2916(3) -0.1620(6) 0.0329(18) Uani 1 1 d . . .
H33A H 1.4493 0.2874 -0.2355 0.040 Uiso 1 1 calc R . .
C34 C 1.4398(7) 0.3396(3) -0.1213(6) 0.0300(17) Uani 1 1 d . A .
H34A H 1.4352 0.3677 -0.1665 0.036 Uiso 1 1 calc R . .
C35 C 1.4376(6) 0.3453(3) -0.0141(6) 0.0289(16) Uani 1 1 d . . .
C36 C 1.4443(6) 0.3043(3) 0.0542(5) 0.0267(16) Uani 1 1 d . A .
C37 C 1.4711(6) 0.2119(3) 0.0765(5) 0.0246(15) Uani 1 1 d . . .
H37A H 1.4963 0.1829 0.0441 0.029 Uiso 1 1 calc R . .
C38 C 1.4947(6) 0.1649(3) 0.2314(6) 0.0276(16) Uani 1 1 d . . .
C39 C 1.5701(6) 0.1707(3) 0.3279(6) 0.0290(16) Uani 1 1 d . . .
C40 C 1.6067(8) 0.1282(4) 0.3856(7) 0.042(2) Uani 1 1 d . . .
H40A H 1.6558 0.1311 0.4524 0.051 Uiso 1 1 calc R . .
C41 C 1.5724(9) 0.0818(4) 0.3467(9) 0.051(2) Uani 1 1 d . . .
H41A H 1.5999 0.0531 0.3858 0.061 Uiso 1 1 calc R . .
C42 C 1.4985(9) 0.0771(4) 0.2515(9) 0.050(2) Uani 1 1 d . . .
H42A H 1.4751 0.0450 0.2257 0.061 Uiso 1 1 calc R . .
C43 C 1.4582(7) 0.1182(3) 0.1929(7) 0.0334(17) Uani 1 1 d . . .
H43A H 1.4064 0.1148 0.1275 0.040 Uiso 1 1 calc R . .
C44 C 1.6203(7) 0.2201(3) 0.3631(6) 0.0315(17) Uani 1 1 d . . .
H44A H 1.6728 0.2166 0.4320 0.038 Uiso 1 1 calc R . .
H44B H 1.6698 0.2328 0.3113 0.038 Uiso 1 1 calc R . .
C45 C 1.4164(8) 0.4335(3) -0.0319(7) 0.0360(18) Uani 1 1 d . . .
H45A H 1.4881 0.4376 -0.0656 0.054 Uiso 1 1 calc R A .
H45B H 1.4055 0.4630 0.0103 0.054 Uiso 1 1 calc R . .
H45C H 1.3461 0.4292 -0.0862 0.054 Uiso 1 1 calc R . .
O1S O 1.0611(6) 0.3201(2) 0.2073(5) 0.0441(15) Uiso 1 1 d . . .
H1S H 1.1162 0.3382 0.1914 0.066 Uiso 1 1 calc R . .
C1S C 0.9571(9) 0.3257(4) 0.1303(8) 0.053(2) Uiso 1 1 d . . .
H1S1 H 0.9155 0.3564 0.1440 0.079 Uiso 1 1 calc R . .
H1S2 H 0.9035 0.2975 0.1340 0.079 Uiso 1 1 calc R . .
H1S3 H 0.9806 0.3273 0.0598 0.079 Uiso 1 1 calc R . .
O2S O 1.020(3) 0.4209(12) 0.390(3) 0.066(8) Uiso 0.25 1 d PU . .
C2S C 0.906(6) 0.449(2) 0.401(5) 0.088(14) Uiso 0.25 1 d PU . .


_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
Ni1 O11 2.014(5) . ?
Ni1 N31 2.031(6) . ?
Ni1 N11 2.033(6) . ?
Ni1 O31 2.038(5) . ?
Ni1 O13 2.105(5) . ?
Ni1 O33 2.119(5) . ?
Gd1 O31 2.342(5) . ?
Gd1 O11 2.396(5) . ?
Gd1 O72 2.420(7) . ?
Gd1 O51A 2.443(17) . ?
Gd1 O73 2.453(6) . ?
Gd1 O62 2.483(7) . ?
Gd1 O51 2.487(11) . ?
Gd1 O12 2.551(6) . ?
Gd1 O32 2.554(5) . ?
Gd1 O63 2.596(7) . ?
Gd1 O53 2.603(18) . ?
Gd1 O53A 2.632(13) . ?
N11 C17 1.294(9) . ?
N11 C18 1.432(9) . ?
N31 C37 1.295(9) . ?
N31 C38 1.424(10) . ?
N51 O52 1.347(9) . ?
N51 O51 1.352(9) . ?
N51 O53 1.366(9) . ?
N51A O52A 1.349(8) . ?
N51A O51A 1.352(9) . ?
N51A O53A 1.370(9) . ?
N61 O61 1.217(9) . ?
N61 O63 1.265(10) . ?
N61 O62 1.281(10) . ?
N71 O72 1.250(12) . ?
N71 O73 1.275(10) . ?
N71 O71 1.464(15) . ?
O11 C16 1.361(5) . ?
O12 C15 1.369(6) . ?
O12 C25 1.464(10) . ?
O13 C24 1.443(9) . ?
O31 C36 1.341(8) . ?
O32 C35 1.382(10) . ?
O32 C45 1.448(9) . ?
O33 C44 1.445(9) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C11 C17 1.472(8) . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C18 C19 1.392(10) . ?
C18 C23 1.399(10) . ?
C19 C20 1.406(11) . ?
C19 C24 1.507(11) . ?
C20 C21 1.396(12) . ?
C21 C22 1.363(13) . ?
C22 C23 1.391(11) . ?
C31 C36 1.410(11) . ?
C31 C32 1.428(10) . ?
C31 C37 1.446(11) . ?
C32 C33 1.376(11) . ?
C33 C34 1.406(12) . ?
C34 C35 1.387(10) . ?
C35 C36 1.405(11) . ?
C38 C43 1.393(11) . ?
C38 C39 1.400(10) . ?
C39 C40 1.394(12) . ?
C39 C44 1.493(12) . ?
C40 C41 1.380(15) . ?
C41 C42 1.376(15) . ?
C42 C43 1.378(13) . ?
O1S C1S 1.423(12) . ?
O2S C2S 1.52(7) . ?

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
O11 Ni1 N31 164.4(2) . . ?
O11 Ni1 N11 91.7(2) . . ?
N31 Ni1 N11 102.1(2) . . ?
O11 Ni1 O31 79.0(2) . . ?
N31 Ni1 O31 88.6(2) . . ?
N11 Ni1 O31 166.5(2) . . ?
O11 Ni1 O13 96.5(2) . . ?
N31 Ni1 O13 92.8(2) . . ?
N11 Ni1 O13 81.4(2) . . ?
O31 Ni1 O13 89.9(2) . . ?
O11 Ni1 O33 86.6(2) . . ?
N31 Ni1 O33 86.5(2) . . ?
N11 Ni1 O33 88.4(2) . . ?
O31 Ni1 O33 100.7(2) . . ?
O13 Ni1 O33 169.4(2) . . ?
O31 Gd1 O11 65.86(16) . . ?
O31 Gd1 O72 132.9(2) . . ?
O11 Gd1 O72 114.6(2) . . ?
O31 Gd1 O51A 83.4(5) . . ?
O11 Gd1 O51A 67.2(4) . . ?
O72 Gd1 O51A 142.6(5) . . ?
O31 Gd1 O73 86.69(18) . . ?
O11 Gd1 O73 73.08(19) . . ?
O72 Gd1 O73 53.1(2) . . ?
O51A Gd1 O73 139.7(4) . . ?
O31 Gd1 O62 145.2(3) . . ?
O11 Gd1 O62 122.97(19) . . ?
O72 Gd1 O62 77.4(3) . . ?
O51A Gd1 O62 72.4(6) . . ?
O73 Gd1 O62 127.9(3) . . ?
O31 Gd1 O51 79.7(3) . . ?
O11 Gd1 O51 71.8(3) . . ?
O72 Gd1 O51 147.3(3) . . ?
O51A Gd1 O51 7.6(4) . . ?
O73 Gd1 O51 144.9(3) . . ?
O62 Gd1 O51 73.2(3) . . ?
O31 Gd1 O12 128.14(17) . . ?
O11 Gd1 O12 62.51(17) . . ?
O72 Gd1 O12 75.8(2) . . ?
O51A Gd1 O12 72.9(4) . . ?
O73 Gd1 O12 83.2(2) . . ?
O62 Gd1 O12 68.3(2) . . ?
O51 Gd1 O12 80.3(3) . . ?
O31 Gd1 O32 63.35(17) . . ?
O11 Gd1 O32 120.38(16) . . ?
O72 Gd1 O32 81.3(2) . . ?
O51A Gd1 O32 132.1(4) . . ?
O73 Gd1 O32 74.9(2) . . ?
O62 Gd1 O32 116.47(19) . . ?
O51 Gd1 O32 124.8(3) . . ?
O12 Gd1 O32 154.9(2) . . ?
O31 Gd1 O63 116.6(2) . . ?
O11 Gd1 O63 171.76(19) . . ?
O72 Gd1 O63 70.1(3) . . ?
O51A Gd1 O63 104.9(4) . . ?
O73 Gd1 O63 114.5(2) . . ?
O62 Gd1 O63 50.2(2) . . ?
O51 Gd1 O63 100.6(3) . . ?
O12 Gd1 O63 113.9(2) . . ?
O32 Gd1 O63 66.29(18) . . ?
O31 Gd1 O53 69.4(6) . . ?
O11 Gd1 O53 114.3(4) . . ?
O72 Gd1 O53 131.2(4) . . ?
O51A Gd1 O53 62.1(4) . . ?
O73 Gd1 O53 146.8(5) . . ?
O62 Gd1 O53 77.2(6) . . ?
O51 Gd1 O53 54.7(3) . . ?
O12 Gd1 O53 129.6(4) . . ?
O32 Gd1 O53 73.9(4) . . ?
O63 Gd1 O53 61.6(5) . . ?
O31 Gd1 O53A 75.4(4) . . ?
O11 Gd1 O53A 112.1(3) . . ?
O72 Gd1 O53A 132.4(3) . . ?
O51A Gd1 O53A 54.5(3) . . ?
O73 Gd1 O53A 156.2(3) . . ?
O62 Gd1 O53A 70.2(4) . . ?
O51 Gd1 O53A 47.3(3) . . ?
O12 Gd1 O53A 120.2(3) . . ?
O32 Gd1 O53A 83.0(3) . . ?
O63 Gd1 O53A 62.5(4) . . ?
O53 Gd1 O53A 9.5(5) . . ?
C17 N11 C18 119.1(6) . . ?
C17 N11 Ni1 122.7(5) . . ?
C18 N11 Ni1 118.2(4) . . ?
C37 N31 C38 118.4(6) . . ?
C37 N31 Ni1 123.5(5) . . ?
C38 N31 Ni1 118.1(4) . . ?
O52 N51 O51 119.6(9) . . ?
O52 N51 O53 121.5(9) . . ?
O51 N51 O53 118.9(8) . . ?
O52 N51 Gd1 173.7(7) . . ?
O51 N51 Gd1 57.1(6) . . ?
O53 N51 Gd1 62.0(7) . . ?
O52A N51A O51A 120.8(9) . . ?
O52A N51A O53A 121.3(9) . . ?
O51A N51A O53A 117.7(8) . . ?
O52A N51A Gd1 174.8(11) . . ?
O51A N51A Gd1 55.1(7) . . ?
O53A N51A Gd1 63.1(6) . . ?
O61 N61 O63 122.1(8) . . ?
O61 N61 O62 122.0(8) . . ?
O63 N61 O62 115.8(7) . . ?
O61 N61 Gd1 177.4(6) . . ?
O63 N61 Gd1 60.4(4) . . ?
O62 N61 Gd1 55.4(4) . . ?
O72 N71 O73 119.2(9) . . ?
O72 N71 O71 121.4(9) . . ?
O73 N71 O71 119.4(10) . . ?
O72 N71 Gd1 58.8(5) . . ?
O73 N71 Gd1 60.4(5) . . ?
O71 N71 Gd1 179.4(9) . . ?
C16 O11 Ni1 123.3(4) . . ?
C16 O11 Gd1 125.1(3) . . ?
Ni1 O11 Gd1 106.6(2) . . ?
C15 O12 C25 115.0(6) . . ?
C15 O12 Gd1 118.7(4) . . ?
C25 O12 Gd1 126.1(5) . . ?
C24 O13 Ni1 119.0(4) . . ?
C36 O31 Ni1 120.7(5) . . ?
C36 O31 Gd1 126.7(5) . . ?
Ni1 O31 Gd1 107.8(2) . . ?
C35 O32 C45 115.9(6) . . ?
C35 O32 Gd1 118.9(4) . . ?
C45 O32 Gd1 125.2(5) . . ?
C44 O33 Ni1 120.4(4) . . ?
N51 O51 Gd1 95.7(7) . . ?
N51A O51A Gd1 97.9(8) . . ?
N51 O53 Gd1 90.3(7) . . ?
N51A O53A Gd1 89.2(7) . . ?
N61 O62 Gd1 99.5(5) . . ?
N61 O63 Gd1 94.5(5) . . ?
N71 O72 Gd1 95.0(5) . . ?
N71 O73 Gd1 92.8(6) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C17 115.7(4) . . ?
C16 C11 C17 123.8(4) . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
O12 C15 C14 124.3(4) . . ?
O12 C15 C16 115.7(4) . . ?
C14 C15 C16 120.0 . . ?
O11 C16 C15 115.5(4) . . ?
O11 C16 C11 124.5(4) . . ?
C15 C16 C11 120.0 . . ?
N11 C17 C11 127.0(6) . . ?
C19 C18 C23 121.3(7) . . ?
C19 C18 N11 118.5(6) . . ?
C23 C18 N11 120.2(7) . . ?
C18 C19 C20 117.3(7) . . ?
C18 C19 C24 127.7(7) . . ?
C20 C19 C24 115.0(7) . . ?
C21 C20 C19 120.9(8) . . ?
C22 C21 C20 120.9(8) . . ?
C21 C22 C23 119.4(8) . . ?
C22 C23 C18 120.1(7) . . ?
O13 C24 C19 117.5(6) . . ?
C36 C31 C32 118.8(7) . . ?
C36 C31 C37 124.2(6) . . ?
C32 C31 C37 116.6(7) . . ?
C33 C32 C31 120.2(8) . . ?
C32 C33 C34 121.2(7) . . ?
C35 C34 C33 118.9(7) . . ?
O32 C35 C34 124.7(7) . . ?
O32 C35 C36 113.8(6) . . ?
C34 C35 C36 121.5(8) . . ?
O31 C36 C35 117.2(7) . . ?
O31 C36 C31 123.4(7) . . ?
C35 C36 C31 119.4(7) . . ?
N31 C37 C31 124.9(7) . . ?
C43 C38 C39 121.4(7) . . ?
C43 C38 N31 121.1(7) . . ?
C39 C38 N31 117.5(7) . . ?
C40 C39 C38 118.0(8) . . ?
C40 C39 C44 120.5(7) . . ?
C38 C39 C44 121.2(7) . . ?
C41 C40 C39 120.7(8) . . ?
C42 C41 C40 120.3(9) . . ?
C41 C42 C43 121.0(9) . . ?
C42 C43 C38 118.7(8) . . ?
O33 C44 C39 111.2(6) . . ?

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
O11 Ni1 N11 C17 -20.0(5) . . . . ?
N31 Ni1 N11 C17 152.6(5) . . . . ?
O31 Ni1 N11 C17 -65.9(12) . . . . ?
O13 Ni1 N11 C17 -116.3(5) . . . . ?
O33 Ni1 N11 C17 66.6(5) . . . . ?
O11 Ni1 N11 C18 158.2(5) . . . . ?
N31 Ni1 N11 C18 -29.1(5) . . . . ?
O31 Ni1 N11 C18 112.4(10) . . . . ?
O13 Ni1 N11 C18 61.9(5) . . . . ?
O33 Ni1 N11 C18 -115.2(5) . . . . ?
O11 Ni1 N31 C37 -67.3(10) . . . . ?
N11 Ni1 N31 C37 141.2(6) . . . . ?
O31 Ni1 N31 C37 -30.5(6) . . . . ?
O13 Ni1 N31 C37 59.4(6) . . . . ?
O33 Ni1 N31 C37 -131.3(6) . . . . ?
O11 Ni1 N31 C38 112.7(8) . . . . ?
N11 Ni1 N31 C38 -38.8(5) . . . . ?
O31 Ni1 N31 C38 149.6(5) . . . . ?
O13 Ni1 N31 C38 -120.6(5) . . . . ?
O33 Ni1 N31 C38 48.8(5) . . . . ?
O31 Gd1 N51 O52 -44(7) . . . . ?
O11 Gd1 N51 O52 19(7) . . . . ?
O72 Gd1 N51 O52 170(7) . . . . ?
O51A Gd1 N51 O52 62(7) . . . . ?
O73 Gd1 N51 O52 -29(8) . . . . ?
O62 Gd1 N51 O52 143(7) . . . . ?
O51 Gd1 N51 O52 61(7) . . . . ?
O12 Gd1 N51 O52 81(7) . . . . ?
O32 Gd1 N51 O52 -102(7) . . . . ?
O63 Gd1 N51 O52 -166(7) . . . . ?
O53 Gd1 N51 O52 -126(7) . . . . ?
O53A Gd1 N51 O52 -143(8) . . . . ?
O31 Gd1 N51 O51 -104.8(7) . . . . ?
O11 Gd1 N51 O51 -41.2(7) . . . . ?
O72 Gd1 N51 O51 109.3(8) . . . . ?
O51A Gd1 N51 O51 1.8(14) . . . . ?
O73 Gd1 N51 O51 -89.6(10) . . . . ?
O62 Gd1 N51 O51 82.5(7) . . . . ?
O12 Gd1 N51 O51 20.8(7) . . . . ?
O32 Gd1 N51 O51 -162.4(7) . . . . ?
O63 Gd1 N51 O51 133.4(7) . . . . ?
O53 Gd1 N51 O51 173.7(8) . . . . ?
O53A Gd1 N51 O51 156.6(15) . . . . ?
O31 Gd1 N51 O53 81.5(9) . . . . ?
O11 Gd1 N51 O53 145.1(9) . . . . ?
O72 Gd1 N51 O53 -64.4(10) . . . . ?
O51A Gd1 N51 O53 -171.9(14) . . . . ?
O73 Gd1 N51 O53 96.7(12) . . . . ?
O62 Gd1 N51 O53 -91.2(9) . . . . ?
O51 Gd1 N51 O53 -173.7(8) . . . . ?
O12 Gd1 N51 O53 -152.9(10) . . . . ?
O32 Gd1 N51 O53 23.9(9) . . . . ?
O63 Gd1 N51 O53 -40.3(9) . . . . ?
O53A Gd1 N51 O53 -17.1(18) . . . . ?
O31 Gd1 N51A O52A -134(15) . . . . ?
O11 Gd1 N51A O52A -68(15) . . . . ?
O72 Gd1 N51A O52A 67(15) . . . . ?
O51A Gd1 N51A O52A -39(14) . . . . ?
O73 Gd1 N51A O52A -90(15) . . . . ?
O62 Gd1 N51A O52A 58(15) . . . . ?
O51 Gd1 N51A O52A -47(14) . . . . ?
O12 Gd1 N51A O52A -6(15) . . . . ?
O32 Gd1 N51A O52A 169(14) . . . . ?
O63 Gd1 N51A O52A 108(15) . . . . ?
O53 Gd1 N51A O52A 158(15) . . . . ?
O53A Gd1 N51A O52A 149(15) . . . . ?
O31 Gd1 N51A O51A -94.6(14) . . . . ?
O11 Gd1 N51A O51A -29.2(14) . . . . ?
O72 Gd1 N51A O51A 106.5(14) . . . . ?
O73 Gd1 N51A O51A -51(2) . . . . ?
O62 Gd1 N51A O51A 96.8(14) . . . . ?
O51 Gd1 N51A O51A -8.1(18) . . . . ?
O12 Gd1 N51A O51A 33.2(15) . . . . ?
O32 Gd1 N51A O51A -151.8(14) . . . . ?
O63 Gd1 N51A O51A 146.6(15) . . . . ?
O53 Gd1 N51A O51A -163(2) . . . . ?
O53A Gd1 N51A O51A -172(2) . . . . ?
O31 Gd1 N51A O53A 77.1(10) . . . . ?
O11 Gd1 N51A O53A 142.5(10) . . . . ?
O72 Gd1 N51A O53A -81.8(13) . . . . ?
O51A Gd1 N51A O53A 172(2) . . . . ?
O73 Gd1 N51A O53A 120.3(12) . . . . ?
O62 Gd1 N51A O53A -91.5(10) . . . . ?
O51 Gd1 N51A O53A 164(2) . . . . ?
O12 Gd1 N51A O53A -155.1(10) . . . . ?
O32 Gd1 N51A O53A 19.9(11) . . . . ?
O63 Gd1 N51A O53A -41.7(10) . . . . ?
O53 Gd1 N51A O53A 9.0(14) . . . . ?
O31 Gd1 N61 O61 -115(17) . . . . ?
O11 Gd1 N61 O61 4(17) . . . . ?
O72 Gd1 N61 O61 112(17) . . . . ?
O51A Gd1 N61 O61 -36(17) . . . . ?
O73 Gd1 N61 O61 120(17) . . . . ?
O62 Gd1 N61 O61 13(17) . . . . ?
O51 Gd1 N61 O61 -43(17) . . . . ?
O12 Gd1 N61 O61 37(17) . . . . ?
O32 Gd1 N61 O61 -168(17) . . . . ?
O63 Gd1 N61 O61 -167(17) . . . . ?
O53 Gd1 N61 O61 -96(17) . . . . ?
O53A Gd1 N61 O61 -86(17) . . . . ?
O31 Gd1 N61 O63 51.7(7) . . . . ?
O11 Gd1 N61 O63 170.9(5) . . . . ?
O72 Gd1 N61 O63 -81.4(6) . . . . ?
O51A Gd1 N61 O63 131.1(7) . . . . ?
O73 Gd1 N61 O63 -73.6(7) . . . . ?
O62 Gd1 N61 O63 179.6(11) . . . . ?
O51 Gd1 N61 O63 123.7(7) . . . . ?
O12 Gd1 N61 O63 -156.1(6) . . . . ?
O32 Gd1 N61 O63 -1.0(6) . . . . ?
O53 Gd1 N61 O63 70.9(7) . . . . ?
O53A Gd1 N61 O63 80.5(7) . . . . ?
O31 Gd1 N61 O62 -127.9(7) . . . . ?
O11 Gd1 N61 O62 -8.7(9) . . . . ?
O72 Gd1 N61 O62 99.0(7) . . . . ?
O51A Gd1 N61 O62 -48.5(8) . . . . ?
O73 Gd1 N61 O62 106.8(7) . . . . ?
O51 Gd1 N61 O62 -55.9(7) . . . . ?
O12 Gd1 N61 O62 24.3(7) . . . . ?
O32 Gd1 N61 O62 179.4(7) . . . . ?
O63 Gd1 N61 O62 -179.6(11) . . . . ?
O53 Gd1 N61 O62 -108.7(8) . . . . ?
O53A Gd1 N61 O62 -99.1(7) . . . . ?
O31 Gd1 N71 O72 -151.0(5) . . . . ?
O11 Gd1 N71 O72 143.4(5) . . . . ?
O51A Gd1 N71 O72 94.5(12) . . . . ?
O73 Gd1 N71 O72 -178.2(9) . . . . ?
O62 Gd1 N71 O72 18.4(6) . . . . ?
O51 Gd1 N71 O72 94.2(10) . . . . ?
O12 Gd1 N71 O72 82.6(5) . . . . ?
O32 Gd1 N71 O72 -96.3(5) . . . . ?
O63 Gd1 N71 O72 -31.3(5) . . . . ?
O53 Gd1 N71 O72 -67.1(12) . . . . ?
O53A Gd1 N71 O72 -52.2(10) . . . . ?
O31 Gd1 N71 O73 27.2(6) . . . . ?
O11 Gd1 N71 O73 -38.5(5) . . . . ?
O72 Gd1 N71 O73 178.2(9) . . . . ?
O51A Gd1 N71 O73 -87.3(12) . . . . ?
O62 Gd1 N71 O73 -163.5(5) . . . . ?
O51 Gd1 N71 O73 -87.7(10) . . . . ?
O12 Gd1 N71 O73 -99.2(5) . . . . ?
O32 Gd1 N71 O73 81.8(5) . . . . ?
O63 Gd1 N71 O73 146.9(5) . . . . ?
O53 Gd1 N71 O73 111.1(11) . . . . ?
O53A Gd1 N71 O73 126.0(9) . . . . ?
O31 Gd1 N71 O71 100(76) . . . . ?
O11 Gd1 N71 O71 34(76) . . . . ?
O72 Gd1 N71 O71 -110(76) . . . . ?
O51A Gd1 N71 O71 -15(76) . . . . ?
O73 Gd1 N71 O71 72(76) . . . . ?
O62 Gd1 N71 O71 -91(76) . . . . ?
O51 Gd1 N71 O71 -15(76) . . . . ?
O12 Gd1 N71 O71 -27(76) . . . . ?
O32 Gd1 N71 O71 154(100) . . . . ?
O63 Gd1 N71 O71 -141(76) . . . . ?
O53 Gd1 N71 O71 -177(100) . . . . ?
O53A Gd1 N71 O71 -162(100) . . . . ?
N31 Ni1 O11 C16 -125.5(8) . . . . ?
N11 Ni1 O11 C16 26.7(4) . . . . ?
O31 Ni1 O11 C16 -163.1(5) . . . . ?
O13 Ni1 O11 C16 108.2(4) . . . . ?
O33 Ni1 O11 C16 -61.6(4) . . . . ?
N31 Ni1 O11 Gd1 30.6(9) . . . . ?
N11 Ni1 O11 Gd1 -177.2(2) . . . . ?
O31 Ni1 O11 Gd1 -7.1(2) . . . . ?
O13 Ni1 O11 Gd1 -95.7(2) . . . . ?
O33 Ni1 O11 Gd1 94.5(2) . . . . ?
O31 Gd1 O11 C16 162.1(5) . . . . ?
O72 Gd1 O11 C16 -69.9(5) . . . . ?
O51A Gd1 O11 C16 69.1(7) . . . . ?
O73 Gd1 O11 C16 -103.8(5) . . . . ?
O62 Gd1 O11 C16 20.7(6) . . . . ?
O51 Gd1 O11 C16 75.5(5) . . . . ?
O12 Gd1 O11 C16 -12.8(4) . . . . ?
O32 Gd1 O11 C16 -164.2(4) . . . . ?
O63 Gd1 O11 C16 53.0(17) . . . . ?
O53 Gd1 O11 C16 110.9(7) . . . . ?
O53A Gd1 O11 C16 100.8(5) . . . . ?
O31 Gd1 O11 Ni1 6.61(19) . . . . ?
O72 Gd1 O11 Ni1 134.6(2) . . . . ?
O51A Gd1 O11 Ni1 -86.4(6) . . . . ?
O73 Gd1 O11 Ni1 100.6(2) . . . . ?
O62 Gd1 O11 Ni1 -134.8(3) . . . . ?
O51 Gd1 O11 Ni1 -80.0(3) . . . . ?
O12 Gd1 O11 Ni1 -168.3(3) . . . . ?
O32 Gd1 O11 Ni1 40.3(3) . . . . ?
O63 Gd1 O11 Ni1 -102.5(15) . . . . ?
O53 Gd1 O11 Ni1 -44.7(6) . . . . ?
O53A Gd1 O11 Ni1 -54.7(4) . . . . ?
O31 Gd1 O12 C15 7.4(6) . . . . ?
O11 Gd1 O12 C15 13.3(4) . . . . ?
O72 Gd1 O12 C15 141.3(5) . . . . ?
O51A Gd1 O12 C15 -59.4(7) . . . . ?
O73 Gd1 O12 C15 87.8(5) . . . . ?
O62 Gd1 O12 C15 -136.8(6) . . . . ?
O51 Gd1 O12 C15 -61.1(5) . . . . ?
O32 Gd1 O12 C15 116.8(5) . . . . ?
O63 Gd1 O12 C15 -158.4(5) . . . . ?
O53 Gd1 O12 C15 -86.5(8) . . . . ?
O53A Gd1 O12 C15 -87.5(6) . . . . ?
O31 Gd1 O12 C25 -177.2(9) . . . . ?
O11 Gd1 O12 C25 -171.3(10) . . . . ?
O72 Gd1 O12 C25 -43.3(9) . . . . ?
O51A Gd1 O12 C25 116.0(11) . . . . ?
O73 Gd1 O12 C25 -96.8(10) . . . . ?
O62 Gd1 O12 C25 38.6(10) . . . . ?
O51 Gd1 O12 C25 114.3(10) . . . . ?
O32 Gd1 O12 C25 -67.8(11) . . . . ?
O63 Gd1 O12 C25 17.0(10) . . . . ?
O53 Gd1 O12 C25 88.9(11) . . . . ?
O53A Gd1 O12 C25 87.9(10) . . . . ?
O11 Ni1 O13 C24 -145.7(5) . . . . ?
N31 Ni1 O13 C24 46.8(5) . . . . ?
N11 Ni1 O13 C24 -55.0(5) . . . . ?
O31 Ni1 O13 C24 135.4(5) . . . . ?
O33 Ni1 O13 C24 -38.9(14) . . . . ?
O11 Ni1 O31 C36 -149.7(5) . . . . ?
N31 Ni1 O31 C36 39.7(5) . . . . ?
N11 Ni1 O31 C36 -102.8(10) . . . . ?
O13 Ni1 O31 C36 -53.1(5) . . . . ?
O33 Ni1 O31 C36 125.8(5) . . . . ?
O11 Ni1 O31 Gd1 7.3(2) . . . . ?
N31 Ni1 O31 Gd1 -163.3(2) . . . . ?
N11 Ni1 O31 Gd1 54.2(10) . . . . ?
O13 Ni1 O31 Gd1 103.9(2) . . . . ?
O33 Ni1 O31 Gd1 -77.1(2) . . . . ?
O11 Gd1 O31 C36 148.6(6) . . . . ?
O72 Gd1 O31 C36 46.8(6) . . . . ?
O51A Gd1 O31 C36 -143.4(6) . . . . ?
O73 Gd1 O31 C36 75.7(5) . . . . ?
O62 Gd1 O31 C36 -97.8(6) . . . . ?
O51 Gd1 O31 C36 -136.8(6) . . . . ?
O12 Gd1 O31 C36 154.4(5) . . . . ?
O32 Gd1 O31 C36 1.0(5) . . . . ?
O63 Gd1 O31 C36 -40.1(6) . . . . ?
O53 Gd1 O31 C36 -80.8(6) . . . . ?
O53A Gd1 O31 C36 -88.5(6) . . . . ?
O11 Gd1 O31 Ni1 -6.57(19) . . . . ?
O72 Gd1 O31 Ni1 -108.5(3) . . . . ?
O51A Gd1 O31 Ni1 61.3(3) . . . . ?
O73 Gd1 O31 Ni1 -79.5(2) . . . . ?
O62 Gd1 O31 Ni1 107.0(3) . . . . ?
O51 Gd1 O31 Ni1 68.0(3) . . . . ?
O12 Gd1 O31 Ni1 -0.8(4) . . . . ?
O32 Gd1 O31 Ni1 -154.2(3) . . . . ?
O63 Gd1 O31 Ni1 164.7(2) . . . . ?
O53 Gd1 O31 Ni1 124.0(4) . . . . ?
O53A Gd1 O31 Ni1 116.3(3) . . . . ?
O31 Gd1 O32 C35 -1.3(5) . . . . ?
O11 Gd1 O32 C35 -35.7(5) . . . . ?
O72 Gd1 O32 C35 -149.1(5) . . . . ?
O51A Gd1 O32 C35 50.0(8) . . . . ?
O73 Gd1 O32 C35 -95.2(5) . . . . ?
O62 Gd1 O32 C35 139.6(5) . . . . ?
O51 Gd1 O32 C35 52.4(6) . . . . ?
O12 Gd1 O32 C35 -125.2(5) . . . . ?
O63 Gd1 O32 C35 138.9(6) . . . . ?
O53 Gd1 O32 C35 73.3(7) . . . . ?
O53A Gd1 O32 C35 75.9(6) . . . . ?
O31 Gd1 O32 C45 176.6(6) . . . . ?
O11 Gd1 O32 C45 142.2(5) . . . . ?
O72 Gd1 O32 C45 28.7(6) . . . . ?
O51A Gd1 O32 C45 -132.2(8) . . . . ?
O73 Gd1 O32 C45 82.7(6) . . . . ?
O62 Gd1 O32 C45 -42.5(6) . . . . ?
O51 Gd1 O32 C45 -129.8(6) . . . . ?
O12 Gd1 O32 C45 52.7(7) . . . . ?
O63 Gd1 O32 C45 -43.3(6) . . . . ?
O53 Gd1 O32 C45 -108.8(8) . . . . ?
O53A Gd1 O32 C45 -106.2(6) . . . . ?
O11 Ni1 O33 C44 -164.9(5) . . . . ?
N31 Ni1 O33 C44 1.1(5) . . . . ?
N11 Ni1 O33 C44 103.3(5) . . . . ?
O31 Ni1 O33 C44 -86.8(5) . . . . ?
O13 Ni1 O33 C44 87.4(12) . . . . ?
O52 N51 O51 Gd1 -173.7(8) . . . . ?
O53 N51 O51 Gd1 6.3(8) . . . . ?
O31 Gd1 O51 N51 68.4(6) . . . . ?
O11 Gd1 O51 N51 136.2(7) . . . . ?
O72 Gd1 O51 N51 -116.5(6) . . . . ?
O51A Gd1 O51 N51 -172(6) . . . . ?
O73 Gd1 O51 N51 137.2(6) . . . . ?
O62 Gd1 O51 N51 -89.6(7) . . . . ?
O12 Gd1 O51 N51 -159.7(7) . . . . ?
O32 Gd1 O51 N51 21.4(8) . . . . ?
O63 Gd1 O51 N51 -47.0(7) . . . . ?
O53 Gd1 O51 N51 -3.6(5) . . . . ?
O53A Gd1 O51 N51 -11.3(7) . . . . ?
O52A N51A O51A Gd1 176.2(17) . . . . ?
O53A N51A O51A Gd1 -8(2) . . . . ?
O31 Gd1 O51A N51A 81.5(14) . . . . ?
O11 Gd1 O51A N51A 148.0(15) . . . . ?
O72 Gd1 O51A N51A -110.9(13) . . . . ?
O73 Gd1 O51A N51A 158.4(11) . . . . ?
O62 Gd1 O51A N51A -73.2(14) . . . . ?
O51 Gd1 O51A N51A 22(5) . . . . ?
O12 Gd1 O51A N51A -145.2(15) . . . . ?
O32 Gd1 O51A N51A 36.9(17) . . . . ?
O63 Gd1 O51A N51A -34.4(15) . . . . ?
O53 Gd1 O51A N51A 11.4(13) . . . . ?
O53A Gd1 O51A N51A 4.7(12) . . . . ?
O52 N51 O53 Gd1 174.0(8) . . . . ?
O51 N51 O53 Gd1 -6.0(8) . . . . ?
O31 Gd1 O53 N51 -88.3(8) . . . . ?
O11 Gd1 O53 N51 -38.8(10) . . . . ?
O72 Gd1 O53 N51 142.2(5) . . . . ?
O51A Gd1 O53 N51 5.2(9) . . . . ?
O73 Gd1 O53 N51 -134.8(5) . . . . ?
O62 Gd1 O53 N51 81.8(8) . . . . ?
O51 Gd1 O53 N51 3.5(5) . . . . ?
O12 Gd1 O53 N51 34.7(11) . . . . ?
O32 Gd1 O53 N51 -155.4(9) . . . . ?
O63 Gd1 O53 N51 133.3(10) . . . . ?
O53A Gd1 O53 N51 40(3) . . . . ?
O52A N51A O53A Gd1 -176.9(18) . . . . ?
O51A N51A O53A Gd1 7.7(19) . . . . ?
O31 Gd1 O53A N51A -96.9(11) . . . . ?
O11 Gd1 O53A N51A -41.1(11) . . . . ?
O72 Gd1 O53A N51A 127.5(11) . . . . ?
O51A Gd1 O53A N51A -4.6(12) . . . . ?
O73 Gd1 O53A N51A -139.3(10) . . . . ?
O62 Gd1 O53A N51A 77.5(11) . . . . ?
O51 Gd1 O53A N51A -7.6(10) . . . . ?
O12 Gd1 O53A N51A 29.0(12) . . . . ?
O32 Gd1 O53A N51A -161.1(11) . . . . ?
O63 Gd1 O53A N51A 132.0(11) . . . . ?
O53 Gd1 O53A N51A -146(5) . . . . ?
O61 N61 O62 Gd1 -179.3(9) . . . . ?
O63 N61 O62 Gd1 -0.4(10) . . . . ?
O31 Gd1 O62 N61 80.0(8) . . . . ?
O11 Gd1 O62 N61 174.5(6) . . . . ?
O72 Gd1 O62 N61 -74.2(7) . . . . ?
O51A Gd1 O62 N61 128.2(8) . . . . ?
O73 Gd1 O62 N61 -91.8(7) . . . . ?
O51 Gd1 O62 N61 120.3(7) . . . . ?
O12 Gd1 O62 N61 -153.7(7) . . . . ?
O32 Gd1 O62 N61 -0.7(8) . . . . ?
O63 Gd1 O62 N61 0.2(6) . . . . ?
O53 Gd1 O62 N61 63.7(7) . . . . ?
O53A Gd1 O62 N61 70.4(7) . . . . ?
O61 N61 O63 Gd1 179.3(9) . . . . ?
O62 N61 O63 Gd1 0.4(10) . . . . ?
O31 Gd1 O63 N61 -141.3(6) . . . . ?
O11 Gd1 O63 N61 -35.9(19) . . . . ?
O72 Gd1 O63 N61 89.8(6) . . . . ?
O51A Gd1 O63 N61 -51.2(8) . . . . ?
O73 Gd1 O63 N61 119.7(6) . . . . ?
O62 Gd1 O63 N61 -0.2(6) . . . . ?
O51 Gd1 O63 N61 -57.6(7) . . . . ?
O12 Gd1 O63 N61 26.3(7) . . . . ?
O32 Gd1 O63 N61 178.9(7) . . . . ?
O53 Gd1 O63 N61 -97.3(8) . . . . ?
O53A Gd1 O63 N61 -86.6(7) . . . . ?
O73 N71 O72 Gd1 -1.8(9) . . . . ?
O71 N71 O72 Gd1 179.3(9) . . . . ?
O31 Gd1 O72 N71 38.2(6) . . . . ?
O11 Gd1 O72 N71 -40.9(6) . . . . ?
O51A Gd1 O72 N71 -124.9(7) . . . . ?
O73 Gd1 O72 N71 1.0(5) . . . . ?
O62 Gd1 O72 N71 -161.6(6) . . . . ?
O51 Gd1 O72 N71 -135.2(6) . . . . ?
O12 Gd1 O72 N71 -91.1(5) . . . . ?
O32 Gd1 O72 N71 78.6(5) . . . . ?
O63 Gd1 O72 N71 146.5(6) . . . . ?
O53 Gd1 O72 N71 138.2(8) . . . . ?
O53A Gd1 O72 N71 150.8(6) . . . . ?
O72 N71 O73 Gd1 1.8(9) . . . . ?
O71 N71 O73 Gd1 -179.3(9) . . . . ?
O31 Gd1 O73 N71 -154.7(5) . . . . ?
O11 Gd1 O73 N71 139.6(6) . . . . ?
O72 Gd1 O73 N71 -1.0(5) . . . . ?
O51A Gd1 O73 N71 129.5(9) . . . . ?
O62 Gd1 O73 N71 20.6(6) . . . . ?
O51 Gd1 O73 N71 138.6(6) . . . . ?
O12 Gd1 O73 N71 76.3(5) . . . . ?
O32 Gd1 O73 N71 -91.4(5) . . . . ?
O63 Gd1 O73 N71 -36.9(6) . . . . ?
O53 Gd1 O73 N71 -111.8(9) . . . . ?
O53A Gd1 O73 N71 -113.8(9) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C17 C11 C12 C13 -172.7(5) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
C25 O12 C15 C14 -6.9(10) . . . . ?
Gd1 O12 C15 C14 169.0(3) . . . . ?
C25 O12 C15 C16 170.4(8) . . . . ?
Gd1 O12 C15 C16 -13.7(6) . . . . ?
C13 C14 C15 O12 177.2(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
Ni1 O11 C16 C15 162.6(3) . . . . ?
Gd1 O11 C16 C15 11.0(5) . . . . ?
Ni1 O11 C16 C11 -17.3(6) . . . . ?
Gd1 O11 C16 C11 -168.9(3) . . . . ?
O12 C15 C16 O11 2.7(5) . . . . ?
C14 C15 C16 O11 -179.9(4) . . . . ?
O12 C15 C16 C11 -177.4(5) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 O11 179.9(5) . . . . ?
C17 C11 C16 O11 -8.0(6) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C17 C11 C16 C15 172.1(5) . . . . ?
C18 N11 C17 C11 -174.5(6) . . . . ?
Ni1 N11 C17 C11 3.8(9) . . . . ?
C12 C11 C17 N11 -171.9(6) . . . . ?
C16 C11 C17 N11 15.7(9) . . . . ?
C17 N11 C18 C19 132.0(7) . . . . ?
Ni1 N11 C18 C19 -46.3(8) . . . . ?
C17 N11 C18 C23 -48.3(9) . . . . ?
Ni1 N11 C18 C23 133.4(6) . . . . ?
C23 C18 C19 C20 1.0(10) . . . . ?
N11 C18 C19 C20 -179.3(6) . . . . ?
C23 C18 C19 C24 -178.6(7) . . . . ?
N11 C18 C19 C24 1.1(11) . . . . ?
C18 C19 C20 C21 0.7(12) . . . . ?
C24 C19 C20 C21 -179.6(7) . . . . ?
C19 C20 C21 C22 -3.1(13) . . . . ?
C20 C21 C22 C23 3.6(13) . . . . ?
C21 C22 C23 C18 -1.8(12) . . . . ?
C19 C18 C23 C22 -0.5(11) . . . . ?
N11 C18 C23 C22 179.8(6) . . . . ?
Ni1 O13 C24 C19 32.6(8) . . . . ?
C18 C19 C24 O13 5.0(11) . . . . ?
C20 C19 C24 O13 -174.6(7) . . . . ?
C36 C31 C32 C33 -2.6(11) . . . . ?
C37 C31 C32 C33 -175.8(7) . . . . ?
C31 C32 C33 C34 2.3(11) . . . . ?
C32 C33 C34 C35 -1.0(11) . . . . ?
C45 O32 C35 C34 4.2(10) . . . . ?
Gd1 O32 C35 C34 -177.7(6) . . . . ?
C45 O32 C35 C36 -176.6(6) . . . . ?
Gd1 O32 C35 C36 1.5(8) . . . . ?
C33 C34 C35 O32 179.1(7) . . . . ?
C33 C34 C35 C36 0.0(11) . . . . ?
Ni1 O31 C36 C35 151.7(5) . . . . ?
Gd1 O31 C36 C35 -0.6(9) . . . . ?
Ni1 O31 C36 C31 -29.4(9) . . . . ?
Gd1 O31 C36 C31 178.2(5) . . . . ?
O32 C35 C36 O31 -0.6(9) . . . . ?
C34 C35 C36 O31 178.6(6) . . . . ?
O32 C35 C36 C31 -179.5(6) . . . . ?
C34 C35 C36 C31 -0.3(11) . . . . ?
C32 C31 C36 O31 -177.2(6) . . . . ?
C37 C31 C36 O31 -4.6(11) . . . . ?
C32 C31 C36 C35 1.6(10) . . . . ?
C37 C31 C36 C35 174.2(7) . . . . ?
C38 N31 C37 C31 -170.4(6) . . . . ?
Ni1 N31 C37 C31 9.7(10) . . . . ?
C36 C31 C37 N31 16.0(11) . . . . ?
C32 C31 C37 N31 -171.2(7) . . . . ?
C37 N31 C38 C43 -53.1(9) . . . . ?
Ni1 N31 C38 C43 126.9(6) . . . . ?
C37 N31 C38 C39 127.5(7) . . . . ?
Ni1 N31 C38 C39 -52.5(8) . . . . ?
C43 C38 C39 C40 -0.9(11) . . . . ?
N31 C38 C39 C40 178.5(7) . . . . ?
C43 C38 C39 C44 172.9(7) . . . . ?
N31 C38 C39 C44 -7.7(10) . . . . ?
C38 C39 C40 C41 2.1(12) . . . . ?
C44 C39 C40 C41 -171.8(8) . . . . ?
C39 C40 C41 C42 -1.9(15) . . . . ?
C40 C41 C42 C43 0.5(16) . . . . ?
C41 C42 C43 C38 0.7(14) . . . . ?
C39 C38 C43 C42 -0.5(12) . . . . ?
N31 C38 C43 C42 -179.9(7) . . . . ?
Ni1 O33 C44 C39 -47.9(7) . . . . ?
C40 C39 C44 O33 -125.9(7) . . . . ?
C38 C39 C44 O33 60.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.191
_database_code_depnum_ccdc_archive 'CCDC 1013525'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_prni-152

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31.25 H33.50 N5 Ni O16.50 Pr'
_chemical_formula_weight         942.75

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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'
Pr Pr -0.2180 2.8214 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.303(2)
_cell_length_b                   27.142(5)
_cell_length_c                   12.804(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.45(3)
_cell_angle_gamma                90.00
_cell_volume                     3885.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6973
_cell_measurement_theta_min      1.77
_cell_measurement_theta_max      28.34

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1900
_exptl_absorpt_coefficient_mu    1.800
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7997
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 SADABS (Bruker 2010) was used for absorption correction. 
R(int) was 0.2286 before and 0.0534 after correction. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38661
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.77
_diffrn_reflns_theta_max         28.34
_reflns_number_total             9689
_reflns_number_gt                7861
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 
  All non-hydrogen atoms were refined anisotropically except solvent molecules.

 For better convergence of atoms several constraints and/or restraints were
used such as SIMU, DELU etc.

 Hydrogen atoms were added geometrically in repective atoms except the disordered
solvent molecules, but included in the molecular formula.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+19.9066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9689
_refine_ls_number_parameters     506
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1399
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.101
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr 0.55010(3) 0.108672(10) 0.76454(2) 0.02165(10) Uani 1 1 d . . .
Ni2 Ni 0.60823(6) 0.23880(2) 0.74877(5) 0.01578(14) Uani 1 1 d . . .
C11 C 0.7077(4) 0.21548(18) 0.5236(4) 0.0172(9) Uani 1 1 d . . .
C12 C 0.7316(4) 0.20908(19) 0.4196(4) 0.0209(10) Uani 1 1 d . . .
H12A H 0.7568 0.2366 0.3827 0.025 Uiso 1 1 calc R . .
C13 C 0.7195(5) 0.1643(2) 0.3703(4) 0.0228(10) Uani 1 1 d . . .
H13A H 0.7345 0.1612 0.2995 0.027 Uiso 1 1 calc R . .
C14 C 0.6851(5) 0.1232(2) 0.4242(4) 0.0236(11) Uani 1 1 d . . .
H14A H 0.6783 0.0918 0.3911 0.028 Uiso 1 1 calc R . .
C15 C 0.6612(5) 0.12868(19) 0.5263(4) 0.0207(10) Uani 1 1 d . . .
C16 C 0.6712(4) 0.17464(18) 0.5790(4) 0.0187(10) Uani 1 1 d . . .
C17 C 0.7352(4) 0.26344(18) 0.5715(4) 0.0178(9) Uani 1 1 d . . .
H17A H 0.7783 0.2858 0.5342 0.021 Uiso 1 1 calc R . .
C18 C 0.7516(4) 0.32527(17) 0.6985(4) 0.0179(9) Uani 1 1 d . . .
C19 C 0.7409(5) 0.36647(19) 0.6319(4) 0.0217(10) Uani 1 1 d . . .
H19A H 0.7042 0.3632 0.5606 0.026 Uiso 1 1 calc R . .
C20 C 0.7839(5) 0.4121(2) 0.6697(5) 0.0264(11) Uani 1 1 d . . .
H20A H 0.7762 0.4400 0.6245 0.032 Uiso 1 1 calc R . .
C21 C 0.8378(6) 0.4167(2) 0.7730(5) 0.0310(13) Uani 1 1 d . . .
H21A H 0.8682 0.4477 0.7987 0.037 Uiso 1 1 calc R . .
C22 C 0.8476(5) 0.3764(2) 0.8392(5) 0.0283(12) Uani 1 1 d . . .
H22A H 0.8853 0.3803 0.9101 0.034 Uiso 1 1 calc R . .
C23 C 0.8034(4) 0.32987(18) 0.8047(4) 0.0198(10) Uani 1 1 d . . .
C24 C 0.8211(5) 0.28899(19) 0.8854(4) 0.0234(11) Uani 1 1 d . . .
H24A H 0.9082 0.2839 0.9056 0.028 Uiso 1 1 calc R . .
H24B H 0.7893 0.3004 0.9493 0.028 Uiso 1 1 calc R . .
C25 C 0.6314(8) 0.0420(2) 0.5398(5) 0.0475(19) Uani 1 1 d . . .
H25A H 0.6075 0.0173 0.5885 0.071 Uiso 1 1 calc R . .
H25B H 0.7125 0.0348 0.5258 0.071 Uiso 1 1 calc R . .
H25C H 0.5758 0.0411 0.4735 0.071 Uiso 1 1 calc R . .
N11 N 0.7065(4) 0.27841(14) 0.6598(3) 0.0164(8) Uani 1 1 d . . .
O11 O 0.6457(3) 0.17616(12) 0.6767(3) 0.0182(7) Uani 1 1 d . . .
O12 O 0.6289(4) 0.09043(13) 0.5869(3) 0.0277(9) Uani 1 1 d . . .
O13 O 0.7678(3) 0.24233(13) 0.8555(3) 0.0216(8) Uani 1 1 d . . .
H13 H 0.8048 0.2129 0.8839 0.026 Uiso 1 1 calc R . .
C31 C 0.5310(5) 0.24611(19) 0.9876(4) 0.0196(10) Uani 1 1 d . . .
C32 C 0.5249(5) 0.2522(2) 1.0958(4) 0.0225(10) Uani 1 1 d . . .
H32A H 0.5161 0.2843 1.1232 0.027 Uiso 1 1 calc R . .
C33 C 0.5316(5) 0.2123(2) 1.1620(4) 0.0240(11) Uani 1 1 d . . .
H33A H 0.5292 0.2170 1.2352 0.029 Uiso 1 1 calc R . .
C34 C 0.5418(5) 0.1645(2) 1.1226(4) 0.0229(11) Uani 1 1 d . . .
H34A H 0.5456 0.1369 1.1685 0.027 Uiso 1 1 calc R . .
C35 C 0.5463(5) 0.15800(19) 1.0161(4) 0.0207(10) Uani 1 1 d . . .
C36 C 0.5414(4) 0.19849(19) 0.9454(4) 0.0193(10) Uani 1 1 d . . .
C37 C 0.5131(5) 0.28999(19) 0.9212(4) 0.0215(10) Uani 1 1 d . . .
H37A H 0.4884 0.3192 0.9528 0.026 Uiso 1 1 calc R . .
C38 C 0.4889(5) 0.33562(19) 0.7652(4) 0.0227(10) Uani 1 1 d . . .
C39 C 0.5227(5) 0.3822(2) 0.8030(5) 0.0290(12) Uani 1 1 d . . .
H39A H 0.5728 0.3859 0.8689 0.035 Uiso 1 1 calc R . .
C40 C 0.4820(6) 0.4235(2) 0.7430(6) 0.0405(16) Uani 1 1 d . . .
H40A H 0.5051 0.4556 0.7677 0.049 Uiso 1 1 calc R . .
C41 C 0.4084(6) 0.4176(2) 0.6480(6) 0.0400(15) Uani 1 1 d . . .
H41A H 0.3797 0.4458 0.6080 0.048 Uiso 1 1 calc R . .
C42 C 0.3763(6) 0.3711(2) 0.6108(5) 0.0335(13) Uani 1 1 d . . .
H42A H 0.3273 0.3674 0.5444 0.040 Uiso 1 1 calc R . .
C43 C 0.4149(5) 0.3293(2) 0.6697(4) 0.0246(11) Uani 1 1 d . . .
C44 C 0.3658(5) 0.2795(2) 0.6347(4) 0.0239(11) Uani 1 1 d . . .
H44A H 0.3154 0.2671 0.6860 0.029 Uiso 1 1 calc R . .
H44B H 0.3148 0.2827 0.5652 0.029 Uiso 1 1 calc R . .
C45 C 0.5711(5) 0.07028(19) 1.0372(4) 0.0264(11) Uani 1 1 d . . .
H45A H 0.5771 0.0405 0.9950 0.040 Uiso 1 1 calc R . .
H45B H 0.5022 0.0674 1.0752 0.040 Uiso 1 1 calc R . .
H45C H 0.6442 0.0741 1.0881 0.040 Uiso 1 1 calc R . .
N31 N 0.5278(4) 0.29244(15) 0.8236(3) 0.0188(8) Uani 1 1 d . . .
O31 O 0.5429(3) 0.18898(13) 0.8442(3) 0.0213(7) Uani 1 1 d . . .
O32 O 0.5558(4) 0.11307(13) 0.9680(3) 0.0249(8) Uani 1 1 d . . .
O33 O 0.4604(3) 0.24490(13) 0.6266(3) 0.0209(7) Uani 1 1 d . . .
H33 H 0.4566 0.2245 0.5659 0.025 Uiso 1 1 calc R . .
N51 N 0.7756(6) 0.0605(2) 0.8351(5) 0.0448(13) Uani 1 1 d U . .
O51 O 0.8952(8) 0.0359(3) 0.8673(8) 0.112(3) Uani 1 1 d U . .
O52 O 0.7693(4) 0.10732(14) 0.8372(3) 0.0306(9) Uani 1 1 d U . .
O53 O 0.6840(4) 0.03544(15) 0.8061(4) 0.0376(10) Uani 1 1 d U . .
N61 N 0.4000(5) 0.01589(18) 0.7439(4) 0.0343(12) Uani 1 1 d . . .
O61 O 0.3394(5) -0.02170(18) 0.7313(4) 0.0485(13) Uani 1 1 d . . .
O62 O 0.4294(4) 0.03882(16) 0.6649(3) 0.0363(10) Uani 1 1 d . . .
O63 O 0.4332(4) 0.03400(16) 0.8345(3) 0.0380(11) Uani 1 1 d . . .
N71 N 0.3053(7) 0.1434(3) 0.6742(8) 0.077(2) Uani 1 1 d U . .
O71 O 0.2045(8) 0.1526(5) 0.6173(10) 0.167(5) Uani 1 1 d U . .
O72 O 0.3927(4) 0.14906(16) 0.6264(4) 0.0390(11) Uani 1 1 d U . .
O73 O 0.3235(5) 0.1246(2) 0.7683(6) 0.0615(15) Uani 1 1 d U . .
C1S C 1.0296(6) 0.1756(3) 0.8692(6) 0.0454(17) Uani 1 1 d . . .
H1S1 H 1.0812 0.2040 0.8615 0.068 Uiso 1 1 calc R . .
H1S2 H 1.0711 0.1452 0.8548 0.068 Uiso 1 1 calc R . .
H1S3 H 1.0105 0.1746 0.9414 0.068 Uiso 1 1 calc R . .
O1S O 0.9224(4) 0.17996(15) 0.7968(3) 0.0321(9) Uani 1 1 d . . .
H1S H 0.8791 0.1552 0.8020 0.048 Uiso 1 1 calc R . .
O1WS O 0.2050(17) 0.0505(9) 0.9062(13) 0.047(5) Uani 0.25 1 d P . .
O2S O 0.928(2) 0.0310(10) 0.591(2) 0.075(7) Uiso 0.25 1 d PDU . .
C2S C 0.933(3) -0.0001(11) 0.504(2) 0.056(8) Uiso 0.25 1 d PDU . .


_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
Pr1 O31 2.413(4) . ?
Pr1 O11 2.479(3) . ?
Pr1 O53 2.507(4) . ?
Pr1 O52 2.516(4) . ?
Pr1 O72 2.563(4) . ?
Pr1 O62 2.563(4) . ?
Pr1 O32 2.599(4) . ?
Pr1 O73 2.605(6) . ?
Pr1 O12 2.610(4) . ?
Pr1 O63 2.647(4) . ?
Pr1 N51 2.888(6) . ?
Pr1 N71 2.990(8) . ?
Ni2 O11 2.009(3) . ?
Ni2 N11 2.015(4) . ?
Ni2 N31 2.030(4) . ?
Ni2 O31 2.032(4) . ?
Ni2 O13 2.099(3) . ?
Ni2 O33 2.121(4) . ?
C11 C12 1.408(7) . ?
C11 C16 1.411(7) . ?
C11 C17 1.453(7) . ?
C12 C13 1.367(7) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(7) . ?
C14 H14A 0.9500 . ?
C15 O12 1.376(6) . ?
C15 C16 1.415(7) . ?
C16 O11 1.325(6) . ?
C17 N11 1.286(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.400(7) . ?
C18 C23 1.406(7) . ?
C18 N11 1.431(6) . ?
C19 C20 1.391(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.378(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.376(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.406(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.509(7) . ?
C24 O13 1.430(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O12 1.449(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O13 H13 0.9500 . ?
C31 C32 1.407(7) . ?
C31 C36 1.412(7) . ?
C31 C37 1.460(7) . ?
C32 C33 1.372(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.402(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(7) . ?
C34 H34A 0.9500 . ?
C35 O32 1.377(6) . ?
C35 C36 1.419(7) . ?
C36 O31 1.324(6) . ?
C37 N31 1.286(7) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(8) . ?
C38 C43 1.388(8) . ?
C38 N31 1.425(6) . ?
C39 C40 1.398(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.378(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.380(10) . ?
C41 H41A 0.9500 . ?
C42 C43 1.395(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.503(8) . ?
C44 O33 1.439(6) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 O32 1.456(6) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O33 H33 0.9500 . ?
N51 O53 1.250(8) . ?
N51 O52 1.272(7) . ?
N51 O51 1.510(10) . ?
N61 O61 1.226(6) . ?
N61 O63 1.265(6) . ?
N61 O62 1.273(6) . ?
N71 O72 1.246(9) . ?
N71 O71 1.283(11) . ?
N71 O73 1.297(10) . ?
C1S O1S 1.418(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
O1S H1S 0.8400 . ?
O2S C2S 1.4001(11) . ?
C2S C2S 1.55(7) 3_756 ?

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
O31 Pr1 O11 64.41(12) . . ?
O31 Pr1 O53 133.10(13) . . ?
O11 Pr1 O53 113.10(14) . . ?
O31 Pr1 O52 87.09(13) . . ?
O11 Pr1 O52 72.98(12) . . ?
O53 Pr1 O52 51.62(13) . . ?
O31 Pr1 O72 80.92(14) . . ?
O11 Pr1 O72 71.08(12) . . ?
O53 Pr1 O72 145.23(15) . . ?
O52 Pr1 O72 143.86(14) . . ?
O31 Pr1 O62 146.10(15) . . ?
O11 Pr1 O62 123.80(12) . . ?
O53 Pr1 O62 77.26(15) . . ?
O52 Pr1 O62 126.61(14) . . ?
O72 Pr1 O62 73.04(14) . . ?
O31 Pr1 O32 62.12(11) . . ?
O11 Pr1 O32 118.18(11) . . ?
O53 Pr1 O32 84.17(14) . . ?
O52 Pr1 O32 75.62(14) . . ?
O72 Pr1 O32 125.76(15) . . ?
O62 Pr1 O32 117.78(12) . . ?
O31 Pr1 O73 75.42(16) . . ?
O11 Pr1 O73 112.43(15) . . ?
O53 Pr1 O73 133.76(16) . . ?
O52 Pr1 O73 155.94(19) . . ?
O72 Pr1 O73 50.01(18) . . ?
O62 Pr1 O73 71.29(18) . . ?
O32 Pr1 O73 81.57(18) . . ?
O31 Pr1 O12 125.23(12) . . ?
O11 Pr1 O12 61.14(11) . . ?
O53 Pr1 O12 76.23(14) . . ?
O52 Pr1 O12 82.88(14) . . ?
O72 Pr1 O12 76.75(15) . . ?
O62 Pr1 O12 69.54(13) . . ?
O32 Pr1 O12 157.09(13) . . ?
O73 Pr1 O12 120.68(18) . . ?
O31 Pr1 O63 119.95(14) . . ?
O11 Pr1 O63 172.79(12) . . ?
O53 Pr1 O63 68.70(16) . . ?
O52 Pr1 O63 112.15(14) . . ?
O72 Pr1 O63 103.33(14) . . ?
O62 Pr1 O63 49.20(13) . . ?
O32 Pr1 O63 68.65(12) . . ?
O73 Pr1 O63 65.12(17) . . ?
O12 Pr1 O63 113.65(13) . . ?
O31 Pr1 N51 111.06(15) . . ?
O11 Pr1 N51 93.02(15) . . ?
O53 Pr1 N51 25.55(15) . . ?
O52 Pr1 N51 26.08(15) . . ?
O72 Pr1 N51 154.23(17) . . ?
O62 Pr1 N51 101.63(17) . . ?
O32 Pr1 N51 79.41(15) . . ?
O73 Pr1 N51 153.36(18) . . ?
O12 Pr1 N51 77.79(15) . . ?
O63 Pr1 N51 90.52(17) . . ?
O31 Pr1 N71 78.0(2) . . ?
O11 Pr1 N71 91.84(17) . . ?
O53 Pr1 N71 145.8(2) . . ?
O52 Pr1 N71 162.32(18) . . ?
O72 Pr1 N71 24.40(19) . . ?
O62 Pr1 N71 69.3(2) . . ?
O32 Pr1 N71 105.0(2) . . ?
O73 Pr1 N71 25.6(2) . . ?
O12 Pr1 N71 97.9(2) . . ?
O63 Pr1 N71 83.83(19) . . ?
N51 Pr1 N71 170.9(2) . . ?
O11 Ni2 N11 91.19(15) . . ?
O11 Ni2 N31 164.38(16) . . ?
N11 Ni2 N31 101.93(17) . . ?
O11 Ni2 O31 80.37(14) . . ?
N11 Ni2 O31 166.90(16) . . ?
N31 Ni2 O31 88.04(16) . . ?
O11 Ni2 O13 96.80(14) . . ?
N11 Ni2 O13 81.45(15) . . ?
N31 Ni2 O13 93.52(16) . . ?
O31 Ni2 O13 89.57(14) . . ?
O11 Ni2 O33 85.63(14) . . ?
N11 Ni2 O33 88.92(15) . . ?
N31 Ni2 O33 86.19(15) . . ?
O31 Ni2 O33 100.31(14) . . ?
O13 Ni2 O33 170.10(14) . . ?
C12 C11 C16 119.3(4) . . ?
C12 C11 C17 116.8(4) . . ?
C16 C11 C17 123.5(4) . . ?
C13 C12 C11 121.8(5) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 119.8(5) . . ?
C12 C13 H13A 120.1 . . ?
C14 C13 H13A 120.1 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
O12 C15 C14 123.8(5) . . ?
O12 C15 C16 113.9(4) . . ?
C14 C15 C16 122.2(5) . . ?
O11 C16 C11 124.8(4) . . ?
O11 C16 C15 117.7(4) . . ?
C11 C16 C15 117.5(4) . . ?
N11 C17 C11 126.0(5) . . ?
N11 C17 H17A 117.0 . . ?
C11 C17 H17A 117.0 . . ?
C19 C18 C23 120.3(4) . . ?
C19 C18 N11 120.3(4) . . ?
C23 C18 N11 119.4(4) . . ?
C20 C19 C18 120.3(5) . . ?
C20 C19 H19A 119.8 . . ?
C18 C19 H19A 119.8 . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 121.8(5) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C22 C23 C18 117.5(5) . . ?
C22 C23 C24 116.2(5) . . ?
C18 C23 C24 126.3(4) . . ?
O13 C24 C23 117.3(4) . . ?
O13 C24 H24A 108.0 . . ?
C23 C24 H24A 108.0 . . ?
O13 C24 H24B 108.0 . . ?
C23 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C17 N11 C18 117.5(4) . . ?
C17 N11 Ni2 124.0(3) . . ?
C18 N11 Ni2 118.4(3) . . ?
C16 O11 Ni2 123.3(3) . . ?
C16 O11 Pr1 125.1(3) . . ?
Ni2 O11 Pr1 106.36(15) . . ?
C15 O12 C25 115.3(4) . . ?
C15 O12 Pr1 120.0(3) . . ?
C25 O12 Pr1 124.4(4) . . ?
C24 O13 Ni2 120.2(3) . . ?
C24 O13 H13 119.9 . . ?
Ni2 O13 H13 119.9 . . ?
C32 C31 C36 120.2(5) . . ?
C32 C31 C37 117.0(5) . . ?
C36 C31 C37 122.5(4) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 119.4(5) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
O32 C35 C34 124.8(5) . . ?
O32 C35 C36 113.5(4) . . ?
C34 C35 C36 121.7(5) . . ?
O31 C36 C31 124.5(4) . . ?
O31 C36 C35 117.9(5) . . ?
C31 C36 C35 117.6(4) . . ?
N31 C37 C31 125.5(5) . . ?
N31 C37 H37A 117.3 . . ?
C31 C37 H37A 117.3 . . ?
C39 C38 C43 121.3(5) . . ?
C39 C38 N31 121.2(5) . . ?
C43 C38 N31 117.4(5) . . ?
C38 C39 C40 119.2(6) . . ?
C38 C39 H39A 120.4 . . ?
C40 C39 H39A 120.4 . . ?
C41 C40 C39 120.0(6) . . ?
C41 C40 H40A 120.0 . . ?
C39 C40 H40A 120.0 . . ?
C40 C41 C42 120.3(6) . . ?
C40 C41 H41A 119.9 . . ?
C42 C41 H41A 119.9 . . ?
C41 C42 C43 120.8(6) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C38 C43 C42 118.4(5) . . ?
C38 C43 C44 121.5(5) . . ?
C42 C43 C44 119.8(5) . . ?
O33 C44 C43 111.3(4) . . ?
O33 C44 H44A 109.4 . . ?
C43 C44 H44A 109.4 . . ?
O33 C44 H44B 109.4 . . ?
C43 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 N31 C38 118.6(4) . . ?
C37 N31 Ni2 123.5(3) . . ?
C38 N31 Ni2 117.8(3) . . ?
C36 O31 Ni2 121.1(3) . . ?
C36 O31 Pr1 126.6(3) . . ?
Ni2 O31 Pr1 108.01(15) . . ?
C35 O32 C45 116.3(4) . . ?
C35 O32 Pr1 119.8(3) . . ?
C45 O32 Pr1 123.9(3) . . ?
C44 O33 Ni2 120.7(3) . . ?
C44 O33 H33 119.6 . . ?
Ni2 O33 H33 119.6 . . ?
O53 N51 O52 120.3(6) . . ?
O53 N51 O51 120.7(6) . . ?
O52 N51 O51 119.1(6) . . ?
O53 N51 Pr1 59.9(3) . . ?
O52 N51 Pr1 60.4(3) . . ?
O51 N51 Pr1 177.4(6) . . ?
N51 O52 Pr1 93.5(4) . . ?
N51 O53 Pr1 94.5(3) . . ?
O61 N61 O63 122.0(5) . . ?
O61 N61 O62 120.5(5) . . ?
O63 N61 O62 117.5(5) . . ?
N61 O62 Pr1 98.5(3) . . ?
N61 O63 Pr1 94.8(3) . . ?
O72 N71 O71 113.5(9) . . ?
O72 N71 O73 118.4(7) . . ?
O71 N71 O73 127.7(9) . . ?
O72 N71 Pr1 58.2(4) . . ?
O71 N71 Pr1 167.0(10) . . ?
O73 N71 Pr1 60.3(4) . . ?
N71 O72 Pr1 97.4(5) . . ?
N71 O73 Pr1 94.0(5) . . ?
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 . . ?
C1S O1S H1S 109.5 . . ?
O2S C2S C2S 102(3) . 3_756 ?

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
C16 C11 C12 C13 0.5(7) . . . . ?
C17 C11 C12 C13 174.0(5) . . . . ?
C11 C12 C13 C14 -1.4(8) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 O12 -178.8(5) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C12 C11 C16 O11 -179.7(4) . . . . ?
C17 C11 C16 O11 7.3(8) . . . . ?
C12 C11 C16 C15 0.5(7) . . . . ?
C17 C11 C16 C15 -172.6(5) . . . . ?
O12 C15 C16 O11 -1.9(7) . . . . ?
C14 C15 C16 O11 179.7(5) . . . . ?
O12 C15 C16 C11 178.0(4) . . . . ?
C14 C15 C16 C11 -0.5(8) . . . . ?
C12 C11 C17 N11 170.9(5) . . . . ?
C16 C11 C17 N11 -15.9(8) . . . . ?
C23 C18 C19 C20 1.4(8) . . . . ?
N11 C18 C19 C20 179.5(5) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C22 -0.9(9) . . . . ?
C20 C21 C22 C23 -0.3(10) . . . . ?
C21 C22 C23 C18 1.9(9) . . . . ?
C21 C22 C23 C24 179.6(6) . . . . ?
C19 C18 C23 C22 -2.5(8) . . . . ?
N11 C18 C23 C22 179.4(5) . . . . ?
C19 C18 C23 C24 -179.9(5) . . . . ?
N11 C18 C23 C24 2.0(8) . . . . ?
C22 C23 C24 O13 174.6(5) . . . . ?
C18 C23 C24 O13 -8.0(8) . . . . ?
C11 C17 N11 C18 174.2(4) . . . . ?
C11 C17 N11 Ni2 -3.2(7) . . . . ?
C19 C18 N11 C17 48.7(7) . . . . ?
C23 C18 N11 C17 -133.2(5) . . . . ?
C19 C18 N11 Ni2 -133.7(4) . . . . ?
C23 C18 N11 Ni2 44.4(6) . . . . ?
O11 Ni2 N11 C17 19.8(4) . . . . ?
N31 Ni2 N11 C17 -151.7(4) . . . . ?
O31 Ni2 N11 C17 69.4(8) . . . . ?
O13 Ni2 N11 C17 116.5(4) . . . . ?
O33 Ni2 N11 C17 -65.8(4) . . . . ?
O11 Ni2 N11 C18 -157.6(3) . . . . ?
N31 Ni2 N11 C18 30.9(4) . . . . ?
O31 Ni2 N11 C18 -108.1(7) . . . . ?
O13 Ni2 N11 C18 -60.9(3) . . . . ?
O33 Ni2 N11 C18 116.8(3) . . . . ?
C11 C16 O11 Ni2 18.4(7) . . . . ?
C15 C16 O11 Ni2 -161.7(3) . . . . ?
C11 C16 O11 Pr1 169.4(4) . . . . ?
C15 C16 O11 Pr1 -10.8(6) . . . . ?
N11 Ni2 O11 C16 -27.2(4) . . . . ?
N31 Ni2 O11 C16 120.3(6) . . . . ?
O31 Ni2 O11 C16 162.9(4) . . . . ?
O13 Ni2 O11 C16 -108.7(4) . . . . ?
O33 Ni2 O11 C16 61.7(4) . . . . ?
N11 Ni2 O11 Pr1 177.28(15) . . . . ?
N31 Ni2 O11 Pr1 -35.3(6) . . . . ?
O31 Ni2 O11 Pr1 7.35(14) . . . . ?
O13 Ni2 O11 Pr1 95.75(15) . . . . ?
O33 Ni2 O11 Pr1 -93.89(15) . . . . ?
O31 Pr1 O11 C16 -161.8(4) . . . . ?
O53 Pr1 O11 C16 70.0(4) . . . . ?
O52 Pr1 O11 C16 103.2(4) . . . . ?
O72 Pr1 O11 C16 -73.0(4) . . . . ?
O62 Pr1 O11 C16 -19.9(4) . . . . ?
O32 Pr1 O11 C16 165.9(3) . . . . ?
O73 Pr1 O11 C16 -101.7(4) . . . . ?
O12 Pr1 O11 C16 12.0(3) . . . . ?
O63 Pr1 O11 C16 -33.1(13) . . . . ?
N51 Pr1 O11 C16 86.3(4) . . . . ?
N71 Pr1 O11 C16 -86.0(4) . . . . ?
O31 Pr1 O11 Ni2 -6.76(13) . . . . ?
O53 Pr1 O11 Ni2 -135.03(15) . . . . ?
O52 Pr1 O11 Ni2 -101.80(16) . . . . ?
O72 Pr1 O11 Ni2 82.04(18) . . . . ?
O62 Pr1 O11 Ni2 135.13(17) . . . . ?
O32 Pr1 O11 Ni2 -39.11(19) . . . . ?
O73 Pr1 O11 Ni2 53.3(2) . . . . ?
O12 Pr1 O11 Ni2 167.0(2) . . . . ?
O63 Pr1 O11 Ni2 121.9(11) . . . . ?
N51 Pr1 O11 Ni2 -118.71(17) . . . . ?
N71 Pr1 O11 Ni2 69.0(2) . . . . ?
C14 C15 O12 C25 5.3(8) . . . . ?
C16 C15 O12 C25 -173.1(5) . . . . ?
C14 C15 O12 Pr1 -169.1(4) . . . . ?
C16 C15 O12 Pr1 12.5(6) . . . . ?
O31 Pr1 O12 C15 -5.5(4) . . . . ?
O11 Pr1 O12 C15 -12.4(3) . . . . ?
O53 Pr1 O12 C15 -139.0(4) . . . . ?
O52 Pr1 O12 C15 -86.9(4) . . . . ?
O72 Pr1 O12 C15 63.1(4) . . . . ?
O62 Pr1 O12 C15 139.7(4) . . . . ?
O32 Pr1 O12 C15 -107.1(4) . . . . ?
O73 Pr1 O12 C15 87.9(4) . . . . ?
O63 Pr1 O12 C15 162.0(3) . . . . ?
N51 Pr1 O12 C15 -112.8(4) . . . . ?
N71 Pr1 O12 C15 75.3(4) . . . . ?
O31 Pr1 O12 C25 -179.4(5) . . . . ?
O11 Pr1 O12 C25 173.7(5) . . . . ?
O53 Pr1 O12 C25 47.1(5) . . . . ?
O52 Pr1 O12 C25 99.3(5) . . . . ?
O72 Pr1 O12 C25 -110.8(5) . . . . ?
O62 Pr1 O12 C25 -34.2(5) . . . . ?
O32 Pr1 O12 C25 79.1(6) . . . . ?
O73 Pr1 O12 C25 -85.9(5) . . . . ?
O63 Pr1 O12 C25 -11.8(5) . . . . ?
N51 Pr1 O12 C25 73.3(5) . . . . ?
N71 Pr1 O12 C25 -98.5(5) . . . . ?
C23 C24 O13 Ni2 -31.1(6) . . . . ?
O11 Ni2 O13 C24 145.1(4) . . . . ?
N11 Ni2 O13 C24 54.9(4) . . . . ?
N31 Ni2 O13 C24 -46.6(4) . . . . ?
O31 Ni2 O13 C24 -134.6(4) . . . . ?
O33 Ni2 O13 C24 41.4(10) . . . . ?
C36 C31 C32 C33 1.4(8) . . . . ?
C37 C31 C32 C33 175.0(5) . . . . ?
C31 C32 C33 C34 -1.5(8) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 O32 -179.7(5) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C32 C31 C36 O31 177.2(5) . . . . ?
C37 C31 C36 O31 4.0(8) . . . . ?
C32 C31 C36 C35 -0.5(7) . . . . ?
C37 C31 C36 C35 -173.7(5) . . . . ?
O32 C35 C36 O31 1.8(7) . . . . ?
C34 C35 C36 O31 -178.2(5) . . . . ?
O32 C35 C36 C31 179.7(4) . . . . ?
C34 C35 C36 C31 -0.3(8) . . . . ?
C32 C31 C37 N31 172.3(5) . . . . ?
C36 C31 C37 N31 -14.4(8) . . . . ?
C43 C38 C39 C40 -0.6(9) . . . . ?
N31 C38 C39 C40 -179.8(5) . . . . ?
C38 C39 C40 C41 0.6(10) . . . . ?
C39 C40 C41 C42 -1.1(10) . . . . ?
C40 C41 C42 C43 1.7(10) . . . . ?
C39 C38 C43 C42 1.1(8) . . . . ?
N31 C38 C43 C42 -179.6(5) . . . . ?
C39 C38 C43 C44 -172.3(5) . . . . ?
N31 C38 C43 C44 6.9(8) . . . . ?
C41 C42 C43 C38 -1.7(9) . . . . ?
C41 C42 C43 C44 171.9(6) . . . . ?
C38 C43 C44 O33 -59.5(7) . . . . ?
C42 C43 C44 O33 127.1(5) . . . . ?
C31 C37 N31 C38 170.3(5) . . . . ?
C31 C37 N31 Ni2 -11.5(7) . . . . ?
C39 C38 N31 C37 51.1(7) . . . . ?
C43 C38 N31 C37 -128.2(5) . . . . ?
C39 C38 N31 Ni2 -127.2(5) . . . . ?
C43 C38 N31 Ni2 53.5(6) . . . . ?
O11 Ni2 N31 C37 73.5(7) . . . . ?
N11 Ni2 N31 C37 -139.9(4) . . . . ?
O31 Ni2 N31 C37 31.6(4) . . . . ?
O13 Ni2 N31 C37 -57.9(4) . . . . ?
O33 Ni2 N31 C37 132.0(4) . . . . ?
O11 Ni2 N31 C38 -108.4(6) . . . . ?
N11 Ni2 N31 C38 38.3(4) . . . . ?
O31 Ni2 N31 C38 -150.3(4) . . . . ?
O13 Ni2 N31 C38 120.3(4) . . . . ?
O33 Ni2 N31 C38 -49.8(4) . . . . ?
C31 C36 O31 Ni2 29.5(7) . . . . ?
C35 C36 O31 Ni2 -152.8(4) . . . . ?
C31 C36 O31 Pr1 -176.6(4) . . . . ?
C35 C36 O31 Pr1 1.1(6) . . . . ?
O11 Ni2 O31 C36 150.5(4) . . . . ?
N11 Ni2 O31 C36 100.0(7) . . . . ?
N31 Ni2 O31 C36 -40.0(4) . . . . ?
O13 Ni2 O31 C36 53.6(4) . . . . ?
O33 Ni2 O31 C36 -125.8(4) . . . . ?
O11 Ni2 O31 Pr1 -7.62(15) . . . . ?
N11 Ni2 O31 Pr1 -58.1(7) . . . . ?
N31 Ni2 O31 Pr1 161.87(17) . . . . ?
O13 Ni2 O31 Pr1 -104.59(16) . . . . ?
O33 Ni2 O31 Pr1 76.10(17) . . . . ?
O11 Pr1 O31 C36 -149.9(4) . . . . ?
O53 Pr1 O31 C36 -51.4(5) . . . . ?
O52 Pr1 O31 C36 -77.4(4) . . . . ?
O72 Pr1 O31 C36 136.8(4) . . . . ?
O62 Pr1 O31 C36 97.0(4) . . . . ?
O32 Pr1 O31 C36 -2.1(4) . . . . ?
O73 Pr1 O31 C36 85.9(4) . . . . ?
O12 Pr1 O31 C36 -156.6(4) . . . . ?
O63 Pr1 O31 C36 36.6(4) . . . . ?
N51 Pr1 O31 C36 -66.9(4) . . . . ?
N71 Pr1 O31 C36 112.2(4) . . . . ?
O11 Pr1 O31 Ni2 6.74(13) . . . . ?
O53 Pr1 O31 Ni2 105.2(2) . . . . ?
O52 Pr1 O31 Ni2 79.24(17) . . . . ?
O72 Pr1 O31 Ni2 -66.55(17) . . . . ?
O62 Pr1 O31 Ni2 -106.4(2) . . . . ?
O32 Pr1 O31 Ni2 154.5(2) . . . . ?
O73 Pr1 O31 Ni2 -117.4(2) . . . . ?
O12 Pr1 O31 Ni2 0.1(2) . . . . ?
O63 Pr1 O31 Ni2 -166.77(15) . . . . ?
N51 Pr1 O31 Ni2 89.8(2) . . . . ?
N71 Pr1 O31 Ni2 -91.2(2) . . . . ?
C34 C35 O32 C45 -4.8(8) . . . . ?
C36 C35 O32 C45 175.2(4) . . . . ?
C34 C35 O32 Pr1 176.4(4) . . . . ?
C36 C35 O32 Pr1 -3.7(6) . . . . ?
O31 Pr1 O32 C35 3.0(3) . . . . ?
O11 Pr1 O32 C35 36.1(4) . . . . ?
O53 Pr1 O32 C35 149.2(4) . . . . ?
O52 Pr1 O32 C35 97.4(4) . . . . ?
O72 Pr1 O32 C35 -50.0(4) . . . . ?
O62 Pr1 O32 C35 -138.5(4) . . . . ?
O73 Pr1 O32 C35 -74.9(4) . . . . ?
O12 Pr1 O32 C35 118.1(4) . . . . ?
O63 Pr1 O32 C35 -141.4(4) . . . . ?
N51 Pr1 O32 C35 123.8(4) . . . . ?
N71 Pr1 O32 C35 -64.3(4) . . . . ?
O31 Pr1 O32 C45 -175.8(4) . . . . ?
O11 Pr1 O32 C45 -142.7(4) . . . . ?
O53 Pr1 O32 C45 -29.5(4) . . . . ?
O52 Pr1 O32 C45 -81.4(4) . . . . ?
O72 Pr1 O32 C45 131.2(4) . . . . ?
O62 Pr1 O32 C45 42.7(4) . . . . ?
O73 Pr1 O32 C45 106.3(4) . . . . ?
O12 Pr1 O32 C45 -60.6(5) . . . . ?
O63 Pr1 O32 C45 39.8(4) . . . . ?
N51 Pr1 O32 C45 -54.9(4) . . . . ?
N71 Pr1 O32 C45 116.9(4) . . . . ?
C43 C44 O33 Ni2 46.5(5) . . . . ?
O11 Ni2 O33 C44 166.7(4) . . . . ?
N11 Ni2 O33 C44 -102.0(4) . . . . ?
N31 Ni2 O33 C44 0.0(4) . . . . ?
O31 Ni2 O33 C44 87.3(4) . . . . ?
O13 Ni2 O33 C44 -88.7(9) . . . . ?
O31 Pr1 N51 O53 153.1(3) . . . . ?
O11 Pr1 N51 O53 -143.2(4) . . . . ?
O52 Pr1 N51 O53 177.6(6) . . . . ?
O72 Pr1 N51 O53 -92.8(5) . . . . ?
O62 Pr1 N51 O53 -17.7(4) . . . . ?
O32 Pr1 N51 O53 98.7(4) . . . . ?
O73 Pr1 N51 O53 53.6(6) . . . . ?
O12 Pr1 N51 O53 -83.6(4) . . . . ?
O63 Pr1 N51 O53 30.6(4) . . . . ?
N71 Pr1 N51 O53 -20.9(15) . . . . ?
O31 Pr1 N51 O52 -24.5(4) . . . . ?
O11 Pr1 N51 O52 39.2(4) . . . . ?
O53 Pr1 N51 O52 -177.6(6) . . . . ?
O72 Pr1 N51 O52 89.6(5) . . . . ?
O62 Pr1 N51 O52 164.6(3) . . . . ?
O32 Pr1 N51 O52 -78.9(4) . . . . ?
O73 Pr1 N51 O52 -124.0(5) . . . . ?
O12 Pr1 N51 O52 98.8(4) . . . . ?
O63 Pr1 N51 O52 -147.1(4) . . . . ?
N71 Pr1 N51 O52 161.4(12) . . . . ?
O31 Pr1 N51 O51 -103(11) . . . . ?
O11 Pr1 N51 O51 -39(11) . . . . ?
O53 Pr1 N51 O51 104(11) . . . . ?
O52 Pr1 N51 O51 -79(11) . . . . ?
O72 Pr1 N51 O51 11(11) . . . . ?
O62 Pr1 N51 O51 86(11) . . . . ?
O32 Pr1 N51 O51 -158(11) . . . . ?
O73 Pr1 N51 O51 157(11) . . . . ?
O12 Pr1 N51 O51 20(11) . . . . ?
O63 Pr1 N51 O51 134(11) . . . . ?
N71 Pr1 N51 O51 83(11) . . . . ?
O53 N51 O52 Pr1 -2.4(6) . . . . ?
O51 N51 O52 Pr1 177.1(6) . . . . ?
O31 Pr1 O52 N51 157.2(4) . . . . ?
O11 Pr1 O52 N51 -138.7(4) . . . . ?
O53 Pr1 O52 N51 1.3(3) . . . . ?
O72 Pr1 O52 N51 -132.5(4) . . . . ?
O62 Pr1 O52 N51 -18.9(4) . . . . ?
O32 Pr1 O52 N51 95.3(4) . . . . ?
O73 Pr1 O52 N51 114.3(5) . . . . ?
O12 Pr1 O52 N51 -76.7(4) . . . . ?
O63 Pr1 O52 N51 36.0(4) . . . . ?
N71 Pr1 O52 N51 -170.5(7) . . . . ?
O52 N51 O53 Pr1 2.4(6) . . . . ?
O51 N51 O53 Pr1 -177.1(6) . . . . ?
O31 Pr1 O53 N51 -35.3(4) . . . . ?
O11 Pr1 O53 N51 40.6(4) . . . . ?
O52 Pr1 O53 N51 -1.3(3) . . . . ?
O72 Pr1 O53 N51 130.4(4) . . . . ?
O62 Pr1 O53 N51 162.2(4) . . . . ?
O32 Pr1 O53 N51 -77.6(4) . . . . ?
O73 Pr1 O53 N51 -150.0(4) . . . . ?
O12 Pr1 O53 N51 90.5(4) . . . . ?
O63 Pr1 O53 N51 -146.9(4) . . . . ?
N71 Pr1 O53 N51 174.2(4) . . . . ?
O61 N61 O62 Pr1 -179.7(6) . . . . ?
O63 N61 O62 Pr1 1.9(6) . . . . ?
O31 Pr1 O62 N61 -85.2(4) . . . . ?
O11 Pr1 O62 N61 -178.9(3) . . . . ?
O53 Pr1 O62 N61 71.7(4) . . . . ?
O52 Pr1 O62 N61 87.8(4) . . . . ?
O72 Pr1 O62 N61 -126.6(4) . . . . ?
O32 Pr1 O62 N61 -4.6(4) . . . . ?
O73 Pr1 O62 N61 -73.9(4) . . . . ?
O12 Pr1 O62 N61 151.5(4) . . . . ?
O63 Pr1 O62 N61 -1.1(3) . . . . ?
N51 Pr1 O62 N61 79.4(4) . . . . ?
N71 Pr1 O62 N61 -101.1(4) . . . . ?
O61 N61 O63 Pr1 179.8(6) . . . . ?
O62 N61 O63 Pr1 -1.8(6) . . . . ?
O31 Pr1 O63 N61 141.2(4) . . . . ?
O11 Pr1 O63 N61 15.6(13) . . . . ?
O53 Pr1 O63 N61 -90.3(4) . . . . ?
O52 Pr1 O63 N61 -118.9(4) . . . . ?
O72 Pr1 O63 N61 54.1(4) . . . . ?
O62 Pr1 O63 N61 1.1(3) . . . . ?
O32 Pr1 O63 N61 177.7(4) . . . . ?
O73 Pr1 O63 N61 87.2(4) . . . . ?
O12 Pr1 O63 N61 -27.0(4) . . . . ?
N51 Pr1 O63 N61 -103.9(4) . . . . ?
N71 Pr1 O63 N61 68.9(4) . . . . ?
O31 Pr1 N71 O72 94.5(5) . . . . ?
O11 Pr1 N71 O72 31.1(5) . . . . ?
O53 Pr1 N71 O72 -107.1(5) . . . . ?
O52 Pr1 N71 O72 61.4(10) . . . . ?
O62 Pr1 N71 O72 -94.5(5) . . . . ?
O32 Pr1 N71 O72 151.0(5) . . . . ?
O73 Pr1 N71 O72 175.7(9) . . . . ?
O12 Pr1 N71 O72 -30.0(5) . . . . ?
O63 Pr1 N71 O72 -143.1(5) . . . . ?
N51 Pr1 N71 O72 -91.2(13) . . . . ?
O31 Pr1 N71 O71 148(3) . . . . ?
O11 Pr1 N71 O71 84(3) . . . . ?
O53 Pr1 N71 O71 -54(3) . . . . ?
O52 Pr1 N71 O71 114(3) . . . . ?
O72 Pr1 N71 O71 53(3) . . . . ?
O62 Pr1 N71 O71 -41(3) . . . . ?
O32 Pr1 N71 O71 -156(3) . . . . ?
O73 Pr1 N71 O71 -131(3) . . . . ?
O12 Pr1 N71 O71 23(3) . . . . ?
O63 Pr1 N71 O71 -90(3) . . . . ?
N51 Pr1 N71 O71 -38(4) . . . . ?
O31 Pr1 N71 O73 -81.3(5) . . . . ?
O11 Pr1 N71 O73 -144.6(5) . . . . ?
O53 Pr1 N71 O73 77.2(7) . . . . ?
O52 Pr1 N71 O73 -114.4(7) . . . . ?
O72 Pr1 N71 O73 -175.7(9) . . . . ?
O62 Pr1 N71 O73 89.7(5) . . . . ?
O32 Pr1 N71 O73 -24.8(5) . . . . ?
O12 Pr1 N71 O73 154.3(5) . . . . ?
O63 Pr1 N71 O73 41.2(5) . . . . ?
N51 Pr1 N71 O73 93.1(15) . . . . ?
O71 N71 O72 Pr1 -168.7(10) . . . . ?
O73 N71 O72 Pr1 4.2(9) . . . . ?
O31 Pr1 O72 N71 -80.9(5) . . . . ?
O11 Pr1 O72 N71 -146.9(5) . . . . ?
O53 Pr1 O72 N71 109.6(6) . . . . ?
O52 Pr1 O72 N71 -153.1(5) . . . . ?
O62 Pr1 O72 N71 77.1(5) . . . . ?
O32 Pr1 O72 N71 -35.3(5) . . . . ?
O73 Pr1 O72 N71 -2.4(5) . . . . ?
O12 Pr1 O72 N71 149.4(5) . . . . ?
O63 Pr1 O72 N71 37.9(5) . . . . ?
N51 Pr1 O72 N71 158.7(5) . . . . ?
O72 N71 O73 Pr1 -4.1(9) . . . . ?
O71 N71 O73 Pr1 167.7(12) . . . . ?
O31 Pr1 O73 N71 92.6(5) . . . . ?
O11 Pr1 O73 N71 38.8(6) . . . . ?
O53 Pr1 O73 N71 -130.6(5) . . . . ?
O52 Pr1 O73 N71 137.3(5) . . . . ?
O72 Pr1 O73 N71 2.3(5) . . . . ?
O62 Pr1 O73 N71 -80.9(5) . . . . ?
O32 Pr1 O73 N71 155.9(5) . . . . ?
O12 Pr1 O73 N71 -30.0(6) . . . . ?
O63 Pr1 O73 N71 -133.8(6) . . . . ?
N51 Pr1 O73 N71 -159.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 1017181'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ni2la

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H56 La N7 Ni2 O21'
_chemical_formula_weight         1467.45

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.056(5)
_cell_length_b                   14.595(3)
_cell_length_c                   24.624(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.582(3)
_cell_angle_gamma                90.00
_cell_volume                     7035(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16706
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      26.37

_exptl_crystal_description       Needle
_exptl_crystal_colour            Green
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984
_exptl_absorpt_coefficient_mu    1.199
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8501
_exptl_absorpt_correction_T_max  0.9208
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) was used for absorption correction.
R(int) was 0.1483 before and 0.1431 after correction 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76720
_diffrn_reflns_av_R_equivalents  0.1431
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.37
_reflns_number_total             14331
_reflns_number_gt                10726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 All the non-hydrogen atoms (except the disorded atoms and solvent molecule) were
refined anisotropically.The hydrogen atoms were added in its calculated
geometric position. The hydrogen atoms were refined as a riding model.

 For the better convergence of disordered solvents we have employed
several restraints and constraints such as DFIX, DANG, SIMU, FLAT etc.

 The diffused electron density of the solvent molecules is not allowed us to model
these solvent molecules, hence SQUZZEE routine was employed to calculate the
solvent Void volume (1101 A^3) and the total number of electron (282) in this void space.

 This void electrons are tentatively assigned for 15.5 molecules methanol solvent
molecules in one unit cell.

 The loop created in PLATON is appended at the end of cif file.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1714P)²+1.3397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14331
_refine_ls_number_parameters     816
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0793
_refine_ls_wR_factor_ref         0.2696
_refine_ls_wR_factor_gt          0.2433
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.440
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.25058(2) 0.35224(3) 0.012799(18) 0.0138(2) Uani 1 1 d . . .
Ni1 Ni 0.29401(5) 0.37707(7) 0.16529(4) 0.0150(3) Uani 1 1 d . . .
Ni2 Ni 0.20895(5) 0.37458(7) -0.13948(4) 0.0140(3) Uani 1 1 d . . .
O11 O 0.3288(3) 0.4112(4) 0.0969(2) 0.0174(11) Uani 1 1 d . . .
O12 O 0.3269(3) 0.5025(4) 0.0066(2) 0.0204(12) Uani 1 1 d . . .
O13 O 0.3063(3) 0.2316(4) 0.1677(2) 0.0188(11) Uani 1 1 d . . .
H13 H 0.2716 0.1945 0.1458 0.023 Uiso 1 1 calc R . .
O31 O 0.2093(3) 0.3506(3) 0.1043(2) 0.0156(12) Uani 1 1 d . . .
O32 O 0.1317(3) 0.2776(4) 0.0149(2) 0.0214(12) Uani 1 1 d . . .
O33 O 0.2906(3) 0.5195(4) 0.1828(2) 0.0239(13) Uani 1 1 d . . .
H33 H 0.3113 0.5616 0.1621 0.029 Uiso 1 1 calc R . .
O51 O 0.2939(3) 0.3546(3) -0.0787(2) 0.0148(11) Uani 1 1 d . . .
O52 O 0.3749(3) 0.2896(4) 0.0115(2) 0.0184(11) Uani 1 1 d . . .
O53 O 0.2050(3) 0.5216(4) -0.1541(2) 0.0208(12) Uani 1 1 d . . .
H53 H 0.1766 0.5597 -0.1375 0.025 Uiso 1 1 calc R . .
O71 O 0.1700(3) 0.4012(4) -0.0718(2) 0.0161(11) Uani 1 1 d . . .
O72 O 0.1697(3) 0.4981(4) 0.0156(2) 0.0210(12) Uani 1 1 d . . .
O73 O 0.2036(3) 0.2291(4) -0.1412(2) 0.0180(11) Uani 1 1 d . . .
H73 H 0.2406 0.1947 -0.1203 0.022 Uiso 1 1 calc R . .
O91 O 0.2726(3) 0.1902(4) 0.0580(2) 0.0230(12) Uani 1 1 d . . .
O92 O 0.2391(3) 0.1918(4) -0.0329(2) 0.0192(12) Uani 1 1 d . . .
O93 O 0.2780(7) 0.0483(7) 0.0101(4) 0.100(4) Uani 1 1 d . . .
N11 N 0.3940(3) 0.3777(5) 0.2080(3) 0.0198(14) Uani 1 1 d . . .
N31 N 0.2363(3) 0.3662(5) 0.2236(3) 0.0191(15) Uani 1 1 d . . .
N51 N 0.2674(3) 0.3701(5) -0.1974(3) 0.0165(14) Uani 1 1 d . . .
N71 N 0.1111(3) 0.3684(5) -0.1849(3) 0.0181(14) Uani 1 1 d . . .
N91 N 0.2614(4) 0.1499(6) 0.0120(4) 0.034(2) Uani 1 1 d . . .
C11 C 0.4408(4) 0.4655(5) 0.1414(3) 0.0186(16) Uani 1 1 d . . .
C12 C 0.3851(4) 0.4606(5) 0.0962(3) 0.0162(15) Uani 1 1 d . . .
C13 C 0.3870(4) 0.5086(5) 0.0476(3) 0.0182(16) Uani 1 1 d . . .
C14 C 0.4438(4) 0.5567(6) 0.0410(3) 0.0268(19) Uani 1 1 d . . .
H14A H 0.4442 0.5873 0.0070 0.032 Uiso 1 1 calc R . .
C15 C 0.5017(4) 0.5596(6) 0.0858(4) 0.0247(18) Uani 1 1 d . . .
H15A H 0.5417 0.5919 0.0823 0.030 Uiso 1 1 calc R . .
C16 C 0.4991(4) 0.5147(6) 0.1346(3) 0.0232(18) Uani 1 1 d . . .
H16A H 0.5379 0.5169 0.1647 0.028 Uiso 1 1 calc R . .
C17 C 0.4440(4) 0.4194(6) 0.1933(3) 0.0218(17) Uani 1 1 d . . .
H17A H 0.4867 0.4194 0.2191 0.026 Uiso 1 1 calc R . .
C18 C 0.4082(4) 0.3277(6) 0.2600(3) 0.0222(18) Uani 1 1 d . . .
C19 C 0.3895(4) 0.2360(6) 0.2575(4) 0.0243(18) Uani 1 1 d . . .
C20 C 0.4012(4) 0.1870(7) 0.3067(4) 0.029(2) Uani 1 1 d . . .
H20A H 0.3898 0.1237 0.3057 0.035 Uiso 1 1 calc R . .
C21 C 0.4294(4) 0.2279(7) 0.3576(4) 0.035(2) Uani 1 1 d . . .
H21A H 0.4370 0.1932 0.3910 0.042 Uiso 1 1 calc R . .
C22 C 0.4465(4) 0.3223(7) 0.3586(3) 0.028(2) Uani 1 1 d . . .
H22A H 0.4653 0.3519 0.3929 0.033 Uiso 1 1 calc R . .
C23 C 0.4359(5) 0.3705(7) 0.3097(4) 0.0270(19) Uani 1 1 d . . .
H23A H 0.4476 0.4336 0.3100 0.032 Uiso 1 1 calc R . .
C24 C 0.3662(4) 0.1874(6) 0.2018(4) 0.0260(19) Uani 1 1 d . . .
H24A H 0.4038 0.1877 0.1816 0.031 Uiso 1 1 calc R . .
H24B H 0.3552 0.1228 0.2084 0.031 Uiso 1 1 calc R . .
C25 C 0.3227(5) 0.5562(6) -0.0419(3) 0.027(2) Uani 1 1 d . . .
H25A H 0.3554 0.6069 -0.0338 0.041 Uiso 1 1 calc R . .
H25B H 0.2764 0.5807 -0.0539 0.041 Uiso 1 1 calc R . .
H25C H 0.3336 0.5180 -0.0716 0.041 Uiso 1 1 calc R . .
C31 C 0.1413(4) 0.2835(6) 0.1639(3) 0.0211(17) Uani 1 1 d . . .
C32 C 0.1588(4) 0.2979(5) 0.1122(3) 0.0156(15) Uani 1 1 d . . .
C33 C 0.1164(4) 0.2536(5) 0.0654(3) 0.0176(16) Uani 1 1 d . . .
C34 C 0.0625(4) 0.1985(6) 0.0703(4) 0.0269(19) Uani 1 1 d . . .
H34A H 0.0363 0.1688 0.0384 0.032 Uiso 1 1 calc R . .
C35 C 0.0459(5) 0.1859(7) 0.1220(4) 0.035(2) Uani 1 1 d . . .
H35A H 0.0081 0.1488 0.1252 0.041 Uiso 1 1 calc R . .
C36 C 0.0850(4) 0.2280(7) 0.1683(4) 0.033(2) Uani 1 1 d . . .
H36A H 0.0739 0.2196 0.2036 0.039 Uiso 1 1 calc R . .
C37 C 0.1771(4) 0.3243(6) 0.2156(4) 0.0224(17) Uani 1 1 d . . .
H37A H 0.1559 0.3204 0.2465 0.027 Uiso 1 1 calc R . .
C38 C 0.2611(4) 0.4074(6) 0.2778(3) 0.0225(18) Uani 1 1 d . . .
C39 C 0.2753(5) 0.4997(6) 0.2785(4) 0.0281(19) Uani 1 1 d . . .
C40 C 0.3000(5) 0.5404(7) 0.3297(4) 0.041(3) Uani 1 1 d . . .
H40A H 0.3105 0.6039 0.3311 0.049 Uiso 1 1 calc R . .
C41 C 0.3098(5) 0.4910(7) 0.3792(4) 0.040(2) Uani 1 1 d . . .
H41A H 0.3265 0.5200 0.4140 0.048 Uiso 1 1 calc R . .
C42 C 0.2947(5) 0.3996(8) 0.3763(4) 0.036(2) Uani 1 1 d . . .
H42A H 0.3021 0.3653 0.4099 0.043 Uiso 1 1 calc R . .
C43 C 0.2694(5) 0.3549(6) 0.3269(4) 0.028(2) Uani 1 1 d . . .
H43 H 0.2580 0.2917 0.3259 0.033 Uiso 1 1 calc R . .
C44 C 0.2579(6) 0.5540(6) 0.2252(4) 0.037(2) Uani 1 1 d . . .
H44A H 0.2078 0.5529 0.2109 0.044 Uiso 1 1 calc R . .
H44B H 0.2718 0.6185 0.2332 0.044 Uiso 1 1 calc R . .
C45 C 0.0863(4) 0.2397(6) -0.0344(4) 0.0263(19) Uani 1 1 d . . .
H45A H 0.0895 0.1726 -0.0334 0.039 Uiso 1 1 calc R . .
H45B H 0.0998 0.2626 -0.0678 0.039 Uiso 1 1 calc R . .
H45C H 0.0392 0.2582 -0.0350 0.039 Uiso 1 1 calc R . .
C51 C 0.3619(4) 0.2852(5) -0.1381(3) 0.0180(16) Uani 1 1 d . . .
C52 C 0.3466(4) 0.3044(5) -0.0853(3) 0.0136(15) Uani 1 1 d . . .
C53 C 0.3909(4) 0.2655(5) -0.0389(3) 0.0170(16) Uani 1 1 d . . .
C54 C 0.4445(4) 0.2113(6) -0.0429(3) 0.0227(18) Uani 1 1 d . . .
H54A H 0.4728 0.1863 -0.0103 0.027 Uiso 1 1 calc R . .
C55 C 0.4580(4) 0.1924(6) -0.0948(4) 0.0280(19) Uani 1 1 d . . .
H55A H 0.4944 0.1526 -0.0980 0.034 Uiso 1 1 calc R . .
C56 C 0.4177(4) 0.2324(6) -0.1418(3) 0.0227(17) Uani 1 1 d . . .
H56A H 0.4287 0.2232 -0.1770 0.027 Uiso 1 1 calc R . .
C57 C 0.3256(4) 0.3274(5) -0.1895(3) 0.0176(16) Uani 1 1 d . . .
H57A H 0.3465 0.3234 -0.2205 0.021 Uiso 1 1 calc R . .
C58 C 0.2476(4) 0.4183(6) -0.2482(3) 0.0198(17) Uani 1 1 d . . .
C59 C 0.2338(4) 0.5117(6) -0.2458(3) 0.0214(17) Uani 1 1 d . . .
C60 C 0.2117(5) 0.5616(6) -0.2936(4) 0.032(2) Uani 1 1 d . . .
H60A H 0.2036 0.6255 -0.2913 0.038 Uiso 1 1 calc R . .
C61 C 0.2011(5) 0.5182(7) -0.3461(4) 0.037(2) Uani 1 1 d . . .
H61A H 0.1848 0.5522 -0.3792 0.044 Uiso 1 1 calc R . .
C62 C 0.2152(5) 0.4239(8) -0.3486(4) 0.039(2) Uani 1 1 d . . .
H62A H 0.2088 0.3945 -0.3838 0.047 Uiso 1 1 calc R . .
C63 C 0.2382(5) 0.3735(7) -0.3005(4) 0.028(2) Uani 1 1 d . . .
H63A H 0.2475 0.3099 -0.3024 0.033 Uiso 1 1 calc R . .
C64 C 0.2461(4) 0.5594(6) -0.1892(3) 0.0227(18) Uani 1 1 d . . .
H64A H 0.2949 0.5534 -0.1705 0.027 Uiso 1 1 calc R . .
H64B H 0.2357 0.6255 -0.1947 0.027 Uiso 1 1 calc R . .
C65 C 0.4210(4) 0.2555(6) 0.0608(3) 0.0241(18) Uani 1 1 d . . .
H65A H 0.4213 0.1884 0.0600 0.036 Uiso 1 1 calc R . .
H65B H 0.4058 0.2764 0.0939 0.036 Uiso 1 1 calc R . .
H65C H 0.4672 0.2785 0.0619 0.036 Uiso 1 1 calc R . .
C71 C 0.0622(4) 0.4624(5) -0.1217(3) 0.0216(17) Uani 1 1 d . . .
C72 C 0.1152(4) 0.4553(5) -0.0753(3) 0.0205(17) Uani 1 1 d . . .
C73 C 0.1123(4) 0.5077(6) -0.0279(3) 0.0243(18) Uani 1 1 d . . .
C74 C 0.0570(4) 0.5632(6) -0.0271(4) 0.030(2) Uani 1 1 d . . .
H74A H 0.0554 0.5979 0.0052 0.036 Uiso 1 1 calc R . .
C75 C 0.0034(5) 0.5685(7) -0.0738(4) 0.035(2) Uani 1 1 d . . .
H75A H -0.0350 0.6062 -0.0730 0.042 Uiso 1 1 calc R . .
C76 C 0.0061(4) 0.5206(6) -0.1195(4) 0.0263(19) Uani 1 1 d . . .
H76A H -0.0303 0.5256 -0.1513 0.032 Uiso 1 1 calc R . .
C77 C 0.0602(4) 0.4112(5) -0.1732(3) 0.0205(17) Uani 1 1 d . . .
H77A H 0.0181 0.4095 -0.1998 0.025 Uiso 1 1 calc R . .
C78 C 0.1012(4) 0.3155(5) -0.2351(3) 0.0198(17) Uani 1 1 d . . .
C79 C 0.1212(4) 0.2251(6) -0.2307(3) 0.0207(17) Uani 1 1 d . . .
C80 C 0.1149(4) 0.1731(6) -0.2788(4) 0.0283(19) Uani 1 1 d . . .
H80A H 0.1292 0.1109 -0.2764 0.034 Uiso 1 1 calc R . .
C81 C 0.0871(4) 0.2122(7) -0.3313(4) 0.031(2) Uani 1 1 d . . .
H81A H 0.0821 0.1764 -0.3642 0.038 Uiso 1 1 calc R . .
C82 C 0.0675(5) 0.3026(7) -0.3344(4) 0.036(2) Uani 1 1 d . . .
H82A H 0.0495 0.3294 -0.3697 0.043 Uiso 1 1 calc R . .
C83 C 0.0736(4) 0.3555(6) -0.2864(4) 0.026(2) Uani 1 1 d . . .
H83A H 0.0592 0.4177 -0.2886 0.031 Uiso 1 1 calc R . .
C84 C 0.1443(4) 0.1806(5) -0.1740(4) 0.0210(17) Uani 1 1 d . . .
H84A H 0.1065 0.1819 -0.1540 0.025 Uiso 1 1 calc R . .
H84B H 0.1565 0.1157 -0.1786 0.025 Uiso 1 1 calc R . .
C85 C 0.1719(5) 0.5536(6) 0.0635(4) 0.031(2) Uani 1 1 d . . .
H85A H 0.1384 0.6031 0.0544 0.047 Uiso 1 1 calc R . .
H85B H 0.2178 0.5798 0.0757 0.047 Uiso 1 1 calc R . .
H85C H 0.1612 0.5161 0.0935 0.047 Uiso 1 1 calc R . .
O101 O 0.0868(8) 0.5642(6) -0.2189(10) 0.143(13) Uiso 0.49(3) 1 d PDU A 1
O102 O 0.0068(5) 0.6844(10) -0.2491(6) 0.035(4) Uiso 0.49(3) 1 d PDU A 1
O103 O 0.1210(5) 0.7200(7) -0.2024(5) 0.026(4) Uiso 0.49(3) 1 d PDU A 1
N101 N 0.0715(4) 0.6562(6) -0.2235(4) 0.027(4) Uiso 0.49(3) 1 d PDU A 1
N10A N 0.0824(6) 0.6779(7) -0.2160(5) 0.062(6) Uiso 0.51(3) 1 d PDU A 2
O10A O 0.0833(5) 0.5836(7) -0.2164(5) 0.016(3) Uiso 0.51(3) 1 d PDU A 2
O10B O 0.0229(8) 0.7242(11) -0.2384(8) 0.071(6) Uiso 0.51(3) 1 d PDU A 2
O10C O 0.1409(9) 0.7259(10) -0.1933(14) 0.224(17) Uiso 0.51(3) 1 d PDU A 2
O111 O 0.5680(8) 0.0810(10) 0.0316(7) 0.087(6) Uiso 0.557(10) 1 d PDU B 1
N111 N 0.6063(7) 0.1554(10) 0.0225(7) 0.137(11) Uiso 0.557(10) 1 d PDU B 1
O112 O 0.6037(15) 0.2355(12) 0.0515(13) 0.222(15) Uiso 0.557(10) 1 d PDU B 1
O113 O 0.6473(13) 0.1498(18) -0.0156(11) 0.179(13) Uiso 0.557(10) 1 d PDU B 1
O11A O 0.0023(7) 0.0387(10) -0.0291(8) 0.072(6) Uiso 0.443(10) 1 d PDU . 2
O11B O 0.1091(7) -0.0144(14) -0.0444(9) 0.083(7) Uiso 0.443(10) 1 d PDU B 2
O11C O 0.0518(11) -0.0982(13) 0.0150(10) 0.117(9) Uiso 0.443(10) 1 d PDU . 2
N11A N 0.0544(6) -0.0246(9) -0.0195(5) 0.092(7) Uiso 0.443(10) 1 d PDU . 2


_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
La1 O71 2.449(5) . ?
La1 O11 2.464(5) . ?
La1 O31 2.564(6) . ?
La1 O51 2.586(6) . ?
La1 O92 2.586(6) . ?
La1 O91 2.610(6) . ?
La1 O32 2.632(5) . ?
La1 O52 2.662(5) . ?
La1 O72 2.686(5) . ?
La1 O12 2.697(5) . ?
La1 N91 2.962(8) . ?
Ni1 O11 2.022(5) . ?
Ni1 N31 2.037(7) . ?
Ni1 O31 2.044(5) . ?
Ni1 N11 2.053(7) . ?
Ni1 O33 2.128(6) . ?
Ni1 O13 2.137(6) . ?
Ni2 O71 2.025(5) . ?
Ni2 O51 2.029(5) . ?
Ni2 N51 2.035(7) . ?
Ni2 N71 2.037(7) . ?
Ni2 O73 2.126(5) . ?
Ni2 O53 2.173(5) . ?
O11 C12 1.342(9) . ?
O12 C13 1.397(9) . ?
O12 C25 1.416(9) . ?
O13 C24 1.457(10) . ?
O31 C32 1.320(9) . ?
O32 C33 1.389(9) . ?
O32 C45 1.458(10) . ?
O33 C44 1.438(11) . ?
O51 C52 1.325(9) . ?
O52 C53 1.392(9) . ?
O52 C65 1.445(9) . ?
O53 C64 1.429(10) . ?
O71 C72 1.342(9) . ?
O72 C73 1.398(9) . ?
O72 C85 1.423(10) . ?
O73 C84 1.465(9) . ?
O91 N91 1.253(10) . ?
O92 N91 1.258(10) . ?
O93 N91 1.523(12) . ?
N11 C17 1.290(10) . ?
N11 C18 1.446(10) . ?
N31 C37 1.311(10) . ?
N31 C38 1.449(11) . ?
N51 C57 1.300(10) . ?
N51 C58 1.414(10) . ?
N71 C77 1.282(10) . ?
N71 C78 1.435(10) . ?
C11 C12 1.395(11) . ?
C11 C16 1.413(11) . ?
C11 C17 1.433(11) . ?
C12 C13 1.394(11) . ?
C13 C14 1.379(11) . ?
C14 C15 1.419(12) . ?
C15 C16 1.380(12) . ?
C18 C23 1.379(12) . ?
C18 C19 1.388(12) . ?
C19 C20 1.382(12) . ?
C19 C24 1.524(12) . ?
C20 C21 1.392(14) . ?
C21 C22 1.420(14) . ?
C22 C23 1.371(12) . ?
C31 C32 1.407(11) . ?
C31 C36 1.414(11) . ?
C31 C37 1.447(12) . ?
C32 C33 1.431(11) . ?
C33 C34 1.373(11) . ?
C34 C35 1.396(12) . ?
C35 C36 1.379(13) . ?
C38 C39 1.376(12) . ?
C38 C43 1.410(13) . ?
C39 C40 1.384(13) . ?
C39 C44 1.507(13) . ?
C40 C41 1.394(15) . ?
C41 C42 1.366(15) . ?
C42 C43 1.378(13) . ?
C51 C56 1.377(11) . ?
C51 C52 1.428(10) . ?
C51 C57 1.451(11) . ?
C52 C53 1.406(10) . ?
C53 C54 1.355(11) . ?
C54 C55 1.389(12) . ?
C55 C56 1.388(12) . ?
C58 C59 1.396(12) . ?
C58 C63 1.419(12) . ?
C59 C60 1.372(12) . ?
C59 C64 1.530(11) . ?
C60 C61 1.415(14) . ?
C61 C62 1.409(15) . ?
C62 C63 1.386(14) . ?
C71 C72 1.384(11) . ?
C71 C76 1.420(11) . ?
C71 C77 1.464(12) . ?
C72 C73 1.407(12) . ?
C73 C74 1.377(12) . ?
C74 C75 1.394(12) . ?
C75 C76 1.338(13) . ?
C78 C79 1.378(11) . ?
C78 C83 1.391(12) . ?
C79 C80 1.389(12) . ?
C79 C84 1.519(11) . ?
C80 C81 1.412(13) . ?
C81 C82 1.374(14) . ?
C82 C83 1.396(13) . ?
O101 N101 1.3767(12) . ?
O102 N101 1.3764(12) . ?
O103 N101 1.3767(12) . ?
N10A O10B 1.3766(12) . ?
N10A O10A 1.3767(12) . ?
N10A O10C 1.3766(12) . ?
O111 N111 1.3767(12) . ?
N111 O113 1.3767(12) . ?
N111 O112 1.3768(12) . ?
O11A N11A 1.3768(12) . ?
O11A O11C 1.49(3) 3 ?
O11A N11A 1.83(3) 3 ?
O11B N11A 1.3764(12) . ?
O11C N11A 1.3768(12) . ?
O11C O11A 1.49(3) 3 ?
N11A O11A 1.83(3) 3 ?

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
O71 La1 O11 142.59(19) . . ?
O71 La1 O31 118.11(17) . . ?
O11 La1 O31 62.20(17) . . ?
O71 La1 O51 62.56(17) . . ?
O11 La1 O51 116.99(17) . . ?
O31 La1 O51 179.18(14) . . ?
O71 La1 O92 85.07(17) . . ?
O11 La1 O92 131.44(17) . . ?
O31 La1 O92 111.02(16) . . ?
O51 La1 O92 69.40(16) . . ?
O71 La1 O91 130.28(17) . . ?
O11 La1 O91 86.58(17) . . ?
O31 La1 O91 70.96(17) . . ?
O51 La1 O91 109.03(16) . . ?
O92 La1 O91 49.93(18) . . ?
O71 La1 O32 72.84(17) . . ?
O11 La1 O32 122.81(17) . . ?
O31 La1 O32 60.77(16) . . ?
O51 La1 O32 120.04(16) . . ?
O92 La1 O32 68.81(17) . . ?
O91 La1 O32 71.74(18) . . ?
O71 La1 O52 122.40(16) . . ?
O11 La1 O52 72.75(17) . . ?
O31 La1 O52 119.34(16) . . ?
O51 La1 O52 60.04(16) . . ?
O92 La1 O52 71.27(16) . . ?
O91 La1 O52 67.80(17) . . ?
O32 La1 O52 135.47(18) . . ?
O71 La1 O72 60.06(16) . . ?
O11 La1 O72 88.80(17) . . ?
O31 La1 O72 70.85(16) . . ?
O51 La1 O72 109.37(16) . . ?
O92 La1 O72 137.02(16) . . ?
O91 La1 O72 138.92(18) . . ?
O32 La1 O72 76.85(17) . . ?
O52 La1 O72 147.65(16) . . ?
O71 La1 O12 89.55(17) . . ?
O11 La1 O12 59.87(16) . . ?
O31 La1 O12 110.65(16) . . ?
O51 La1 O12 68.75(16) . . ?
O92 La1 O12 135.20(17) . . ?
O91 La1 O12 135.65(17) . . ?
O32 La1 O12 149.89(17) . . ?
O52 La1 O12 74.58(17) . . ?
O72 La1 O12 73.17(19) . . ?
O71 La1 N91 108.7(2) . . ?
O11 La1 N91 108.7(2) . . ?
O31 La1 N91 92.0(2) . . ?
O51 La1 N91 88.21(19) . . ?
O92 La1 N91 25.0(2) . . ?
O91 La1 N91 25.0(2) . . ?
O32 La1 N91 69.8(2) . . ?
O52 La1 N91 65.65(19) . . ?
O72 La1 N91 146.68(19) . . ?
O12 La1 N91 140.11(19) . . ?
O11 Ni1 N31 163.5(2) . . ?
O11 Ni1 O31 79.5(2) . . ?
N31 Ni1 O31 89.6(3) . . ?
O11 Ni1 N11 87.1(2) . . ?
N31 Ni1 N11 106.3(3) . . ?
O31 Ni1 N11 160.2(3) . . ?
O11 Ni1 O33 87.7(2) . . ?
N31 Ni1 O33 83.4(2) . . ?
O31 Ni1 O33 106.0(2) . . ?
N11 Ni1 O33 87.8(3) . . ?
O11 Ni1 O13 102.1(2) . . ?
N31 Ni1 O13 89.0(2) . . ?
O31 Ni1 O13 84.6(2) . . ?
N11 Ni1 O13 84.1(2) . . ?
O33 Ni1 O13 166.9(2) . . ?
O71 Ni2 O51 80.4(2) . . ?
O71 Ni2 N51 165.2(2) . . ?
O51 Ni2 N51 89.6(3) . . ?
O71 Ni2 N71 87.8(2) . . ?
O51 Ni2 N71 162.1(2) . . ?
N51 Ni2 N71 104.3(3) . . ?
O71 Ni2 O73 100.5(2) . . ?
O51 Ni2 O73 84.4(2) . . ?
N51 Ni2 O73 89.3(2) . . ?
N71 Ni2 O73 84.6(2) . . ?
O71 Ni2 O53 86.5(2) . . ?
O51 Ni2 O53 105.0(2) . . ?
N51 Ni2 O53 85.5(2) . . ?
N71 Ni2 O53 87.5(2) . . ?
O73 Ni2 O53 169.2(2) . . ?
C12 O11 Ni1 125.9(5) . . ?
C12 O11 La1 124.2(4) . . ?
Ni1 O11 La1 110.0(2) . . ?
C13 O12 C25 117.2(6) . . ?
C13 O12 La1 115.0(4) . . ?
C25 O12 La1 124.6(4) . . ?
C24 O13 Ni1 122.1(5) . . ?
C32 O31 Ni1 122.9(5) . . ?
C32 O31 La1 122.7(5) . . ?
Ni1 O31 La1 105.5(2) . . ?
C33 O32 C45 115.4(6) . . ?
C33 O32 La1 120.0(4) . . ?
C45 O32 La1 123.0(5) . . ?
C44 O33 Ni1 121.9(5) . . ?
C52 O51 Ni2 123.6(5) . . ?
C52 O51 La1 121.9(4) . . ?
Ni2 O51 La1 104.9(2) . . ?
C53 O52 C65 115.6(6) . . ?
C53 O52 La1 119.7(4) . . ?
C65 O52 La1 122.5(5) . . ?
C64 O53 Ni2 118.4(5) . . ?
C72 O71 Ni2 121.2(5) . . ?
C72 O71 La1 127.3(5) . . ?
Ni2 O71 La1 110.1(2) . . ?
C73 O72 C85 116.8(6) . . ?
C73 O72 La1 117.4(5) . . ?
C85 O72 La1 124.2(5) . . ?
C84 O73 Ni2 121.7(4) . . ?
N91 O91 La1 93.4(5) . . ?
N91 O92 La1 94.5(5) . . ?
C17 N11 C18 118.2(7) . . ?
C17 N11 Ni1 126.2(6) . . ?
C18 N11 Ni1 115.7(5) . . ?
C37 N31 C38 116.7(7) . . ?
C37 N31 Ni1 124.5(6) . . ?
C38 N31 Ni1 118.8(5) . . ?
C57 N51 C58 116.2(7) . . ?
C57 N51 Ni2 123.0(6) . . ?
C58 N51 Ni2 120.7(5) . . ?
C77 N71 C78 119.2(7) . . ?
C77 N71 Ni2 125.1(6) . . ?
C78 N71 Ni2 115.7(5) . . ?
O91 N91 O92 121.7(8) . . ?
O91 N91 O93 119.2(8) . . ?
O92 N91 O93 119.0(8) . . ?
O91 N91 La1 61.6(4) . . ?
O92 N91 La1 60.5(4) . . ?
O93 N91 La1 171.1(7) . . ?
C12 C11 C16 118.1(7) . . ?
C12 C11 C17 124.0(7) . . ?
C16 C11 C17 117.8(7) . . ?
O11 C12 C13 117.3(7) . . ?
O11 C12 C11 123.2(7) . . ?
C13 C12 C11 119.5(7) . . ?
C14 C13 C12 122.4(7) . . ?
C14 C13 O12 123.5(7) . . ?
C12 C13 O12 114.1(7) . . ?
C13 C14 C15 118.7(8) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 C11 122.2(7) . . ?
N11 C17 C11 125.9(7) . . ?
C23 C18 C19 121.9(8) . . ?
C23 C18 N11 121.4(8) . . ?
C19 C18 N11 116.7(8) . . ?
C20 C19 C18 117.9(9) . . ?
C20 C19 C24 120.5(8) . . ?
C18 C19 C24 121.0(8) . . ?
C19 C20 C21 121.7(9) . . ?
C20 C21 C22 118.8(8) . . ?
C23 C22 C21 119.4(9) . . ?
C22 C23 C18 120.3(9) . . ?
O13 C24 C19 111.4(7) . . ?
C32 C31 C36 121.1(7) . . ?
C32 C31 C37 124.1(7) . . ?
C36 C31 C37 114.8(8) . . ?
O31 C32 C31 124.9(7) . . ?
O31 C32 C33 119.0(7) . . ?
C31 C32 C33 116.1(7) . . ?
C34 C33 O32 124.0(7) . . ?
C34 C33 C32 122.4(8) . . ?
O32 C33 C32 113.5(6) . . ?
C33 C34 C35 120.4(8) . . ?
C36 C35 C34 119.3(8) . . ?
C35 C36 C31 120.7(8) . . ?
N31 C37 C31 125.6(8) . . ?
C39 C38 C43 122.4(8) . . ?
C39 C38 N31 116.5(8) . . ?
C43 C38 N31 121.1(8) . . ?
C38 C39 C40 117.6(9) . . ?
C38 C39 C44 119.7(8) . . ?
C40 C39 C44 122.4(9) . . ?
C39 C40 C41 122.0(10) . . ?
C42 C41 C40 118.2(9) . . ?
C41 C42 C43 122.9(10) . . ?
C42 C43 C38 117.0(9) . . ?
O33 C44 C39 113.1(7) . . ?
C56 C51 C52 120.6(7) . . ?
C56 C51 C57 116.2(7) . . ?
C52 C51 C57 122.9(7) . . ?
O51 C52 C53 120.2(7) . . ?
O51 C52 C51 123.8(7) . . ?
C53 C52 C51 116.0(7) . . ?
C54 C53 O52 123.6(7) . . ?
C54 C53 C52 123.1(7) . . ?
O52 C53 C52 113.3(6) . . ?
C53 C54 C55 120.0(7) . . ?
C56 C55 C54 119.3(8) . . ?
C51 C56 C55 120.9(8) . . ?
N51 C57 C51 126.8(7) . . ?
C59 C58 N51 118.0(7) . . ?
C59 C58 C63 120.0(8) . . ?
N51 C58 C63 122.0(8) . . ?
C60 C59 C58 120.8(8) . . ?
C60 C59 C64 119.9(8) . . ?
C58 C59 C64 119.2(7) . . ?
C59 C60 C61 120.2(9) . . ?
C62 C61 C60 119.1(8) . . ?
C63 C62 C61 120.8(9) . . ?
C62 C63 C58 119.1(9) . . ?
O53 C64 C59 112.1(6) . . ?
C72 C71 C76 119.0(8) . . ?
C72 C71 C77 123.2(7) . . ?
C76 C71 C77 117.7(7) . . ?
O71 C72 C71 124.6(7) . . ?
O71 C72 C73 116.6(7) . . ?
C71 C72 C73 118.8(7) . . ?
C74 C73 O72 125.4(8) . . ?
C74 C73 C72 120.6(7) . . ?
O72 C73 C72 114.0(7) . . ?
C73 C74 C75 120.1(8) . . ?
C76 C75 C74 119.9(8) . . ?
C75 C76 C71 121.5(8) . . ?
N71 C77 C71 124.7(7) . . ?
C79 C78 C83 121.7(8) . . ?
C79 C78 N71 117.6(7) . . ?
C83 C78 N71 120.6(7) . . ?
C78 C79 C80 119.0(8) . . ?
C78 C79 C84 120.5(7) . . ?
C80 C79 C84 120.3(8) . . ?
C79 C80 C81 120.3(8) . . ?
C82 C81 C80 119.3(9) . . ?
C81 C82 C83 120.9(9) . . ?
C78 C83 C82 118.7(8) . . ?
O73 C84 C79 110.3(6) . . ?
O102 N101 O101 120.01(12) . . ?
O102 N101 O103 120.00(12) . . ?
O101 N101 O103 119.99(12) . . ?
O10B N10A O10A 119.97(12) . . ?
O10B N10A O10C 120.02(13) . . ?
O10A N10A O10C 120.01(12) . . ?
O111 N111 O113 120.04(12) . . ?
O111 N111 O112 119.99(12) . . ?
O113 N111 O112 119.97(12) . . ?
N11A O11A O11C 156.4(14) . 3 ?
N11A O11A N11A 111.6(10) . 3 ?
O11C O11A N11A 47.6(7) 3 3 ?
N11A O11C O11A 79.4(13) . 3 ?
O11B N11A O11C 120.00(12) . . ?
O11B N11A O11A 120.02(12) . . ?
O11C N11A O11A 119.98(12) . . ?
O11B N11A O11A 166.1(12) . 3 ?
O11C N11A O11A 53.0(10) . 3 ?
O11A N11A O11A 68.4(10) . 3 ?

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
N31 Ni1 O11 C12 114.9(9) . . . . ?
O31 Ni1 O11 C12 164.2(6) . . . . ?
N11 Ni1 O11 C12 -30.4(6) . . . . ?
O33 Ni1 O11 C12 57.5(6) . . . . ?
O13 Ni1 O11 C12 -113.7(6) . . . . ?
N31 Ni1 O11 La1 -63.5(9) . . . . ?
O31 Ni1 O11 La1 -14.2(2) . . . . ?
N11 Ni1 O11 La1 151.1(3) . . . . ?
O33 Ni1 O11 La1 -120.9(2) . . . . ?
O13 Ni1 O11 La1 67.8(2) . . . . ?
O71 La1 O11 C12 -65.1(6) . . . . ?
O31 La1 O11 C12 -165.9(6) . . . . ?
O51 La1 O11 C12 14.2(6) . . . . ?
O92 La1 O11 C12 99.8(6) . . . . ?
O91 La1 O11 C12 123.8(6) . . . . ?
O32 La1 O11 C12 -170.5(5) . . . . ?
O52 La1 O11 C12 56.0(5) . . . . ?
O72 La1 O11 C12 -97.0(5) . . . . ?
O12 La1 O11 C12 -25.8(5) . . . . ?
N91 La1 O11 C12 112.0(6) . . . . ?
O71 La1 O11 Ni1 113.4(3) . . . . ?
O31 La1 O11 Ni1 12.56(19) . . . . ?
O51 La1 O11 Ni1 -167.34(19) . . . . ?
O92 La1 O11 Ni1 -81.8(3) . . . . ?
O91 La1 O11 Ni1 -57.7(2) . . . . ?
O32 La1 O11 Ni1 8.0(3) . . . . ?
O52 La1 O11 Ni1 -125.5(3) . . . . ?
O72 La1 O11 Ni1 81.5(2) . . . . ?
O12 La1 O11 Ni1 152.6(3) . . . . ?
N91 La1 O11 Ni1 -69.6(3) . . . . ?
O71 La1 O12 C13 -177.4(5) . . . . ?
O11 La1 O12 C13 25.2(5) . . . . ?
O31 La1 O12 C13 62.6(5) . . . . ?
O51 La1 O12 C13 -116.8(5) . . . . ?
O92 La1 O12 C13 -94.8(5) . . . . ?
O91 La1 O12 C13 -20.9(6) . . . . ?
O32 La1 O12 C13 129.6(5) . . . . ?
O52 La1 O12 C13 -53.5(5) . . . . ?
O72 La1 O12 C13 123.9(5) . . . . ?
N91 La1 O12 C13 -58.0(6) . . . . ?
O71 La1 O12 C25 -18.3(6) . . . . ?
O11 La1 O12 C25 -175.7(7) . . . . ?
O31 La1 O12 C25 -138.3(6) . . . . ?
O51 La1 O12 C25 42.3(6) . . . . ?
O92 La1 O12 C25 64.2(7) . . . . ?
O91 La1 O12 C25 138.2(6) . . . . ?
O32 La1 O12 C25 -71.3(7) . . . . ?
O52 La1 O12 C25 105.6(6) . . . . ?
O72 La1 O12 C25 -77.0(6) . . . . ?
N91 La1 O12 C25 101.1(7) . . . . ?
O11 Ni1 O13 C24 96.0(6) . . . . ?
N31 Ni1 O13 C24 -96.2(6) . . . . ?
O31 Ni1 O13 C24 174.0(6) . . . . ?
N11 Ni1 O13 C24 10.3(6) . . . . ?
O33 Ni1 O13 C24 -41.7(12) . . . . ?
O11 Ni1 O31 C32 161.3(6) . . . . ?
N31 Ni1 O31 C32 -31.1(6) . . . . ?
N11 Ni1 O31 C32 113.1(9) . . . . ?
O33 Ni1 O31 C32 -114.2(5) . . . . ?
O13 Ni1 O31 C32 57.9(5) . . . . ?
O11 Ni1 O31 La1 13.3(2) . . . . ?
N31 Ni1 O31 La1 -179.1(2) . . . . ?
N11 Ni1 O31 La1 -34.9(8) . . . . ?
O33 Ni1 O31 La1 97.8(2) . . . . ?
O13 Ni1 O31 La1 -90.1(2) . . . . ?
O71 La1 O31 C32 62.4(5) . . . . ?
O11 La1 O31 C32 -160.2(6) . . . . ?
O51 La1 O31 C32 -154(12) . . . . ?
O92 La1 O31 C32 -33.4(5) . . . . ?
O91 La1 O31 C32 -63.8(5) . . . . ?
O32 La1 O31 C32 15.4(5) . . . . ?
O52 La1 O31 C32 -113.1(5) . . . . ?
O72 La1 O31 C32 100.7(5) . . . . ?
O12 La1 O31 C32 163.5(5) . . . . ?
N91 La1 O31 C32 -50.1(5) . . . . ?
O71 La1 O31 Ni1 -149.53(19) . . . . ?
O11 La1 O31 Ni1 -12.11(19) . . . . ?
O51 La1 O31 Ni1 -6(12) . . . . ?
O92 La1 O31 Ni1 114.7(2) . . . . ?
O91 La1 O31 Ni1 84.2(2) . . . . ?
O32 La1 O31 Ni1 163.5(3) . . . . ?
O52 La1 O31 Ni1 35.0(3) . . . . ?
O72 La1 O31 Ni1 -111.2(2) . . . . ?
O12 La1 O31 Ni1 -48.5(2) . . . . ?
N91 La1 O31 Ni1 98.0(2) . . . . ?
O71 La1 O32 C33 -154.9(5) . . . . ?
O11 La1 O32 C33 -12.7(6) . . . . ?
O31 La1 O32 C33 -17.4(5) . . . . ?
O51 La1 O32 C33 162.5(5) . . . . ?
O92 La1 O32 C33 113.8(5) . . . . ?
O91 La1 O32 C33 60.6(5) . . . . ?
O52 La1 O32 C33 86.0(5) . . . . ?
O72 La1 O32 C33 -92.6(5) . . . . ?
O12 La1 O32 C33 -98.2(6) . . . . ?
N91 La1 O32 C33 87.0(5) . . . . ?
O71 La1 O32 C45 40.1(5) . . . . ?
O11 La1 O32 C45 -177.7(5) . . . . ?
O31 La1 O32 C45 177.6(6) . . . . ?
O51 La1 O32 C45 -2.5(6) . . . . ?
O92 La1 O32 C45 -51.2(5) . . . . ?
O91 La1 O32 C45 -104.4(6) . . . . ?
O52 La1 O32 C45 -79.0(6) . . . . ?
O72 La1 O32 C45 102.4(6) . . . . ?
O12 La1 O32 C45 96.8(6) . . . . ?
N91 La1 O32 C45 -78.0(6) . . . . ?
O11 Ni1 O33 C44 169.5(6) . . . . ?
N31 Ni1 O33 C44 3.4(6) . . . . ?
O31 Ni1 O33 C44 91.1(6) . . . . ?
N11 Ni1 O33 C44 -103.3(6) . . . . ?
O13 Ni1 O33 C44 -51.6(12) . . . . ?
O71 Ni2 O51 C52 157.7(6) . . . . ?
N51 Ni2 O51 C52 -33.2(6) . . . . ?
N71 Ni2 O51 C52 108.3(9) . . . . ?
O73 Ni2 O51 C52 56.1(5) . . . . ?
O53 Ni2 O51 C52 -118.5(5) . . . . ?
O71 Ni2 O51 La1 11.4(2) . . . . ?
N51 Ni2 O51 La1 -179.6(2) . . . . ?
N71 Ni2 O51 La1 -38.0(9) . . . . ?
O73 Ni2 O51 La1 -90.3(2) . . . . ?
O53 Ni2 O51 La1 95.1(2) . . . . ?
O71 La1 O51 C52 -157.5(5) . . . . ?
O11 La1 O51 C52 64.8(5) . . . . ?
O31 La1 O51 C52 58(12) . . . . ?
O92 La1 O51 C52 -62.2(5) . . . . ?
O91 La1 O51 C52 -31.2(5) . . . . ?
O32 La1 O51 C52 -110.7(5) . . . . ?
O52 La1 O51 C52 17.5(5) . . . . ?
O72 La1 O51 C52 163.7(5) . . . . ?
O12 La1 O51 C52 101.4(5) . . . . ?
N91 La1 O51 C52 -45.3(5) . . . . ?
O71 La1 O51 Ni2 -10.42(18) . . . . ?
O11 La1 O51 Ni2 -148.15(19) . . . . ?
O31 La1 O51 Ni2 -155(12) . . . . ?
O92 La1 O51 Ni2 84.8(2) . . . . ?
O91 La1 O51 Ni2 115.8(2) . . . . ?
O32 La1 O51 Ni2 36.4(3) . . . . ?
O52 La1 O51 Ni2 164.5(3) . . . . ?
O72 La1 O51 Ni2 -49.3(2) . . . . ?
O12 La1 O51 Ni2 -111.5(2) . . . . ?
N91 La1 O51 Ni2 101.8(2) . . . . ?
O71 La1 O52 C53 -13.6(6) . . . . ?
O11 La1 O52 C53 -155.6(5) . . . . ?
O31 La1 O52 C53 161.7(5) . . . . ?
O51 La1 O52 C53 -18.9(5) . . . . ?
O92 La1 O52 C53 57.6(5) . . . . ?
O91 La1 O52 C53 111.0(5) . . . . ?
O32 La1 O52 C53 84.8(5) . . . . ?
O72 La1 O52 C53 -97.7(5) . . . . ?
O12 La1 O52 C53 -93.0(5) . . . . ?
N91 La1 O52 C53 83.8(5) . . . . ?
O71 La1 O52 C65 -176.2(5) . . . . ?
O11 La1 O52 C65 41.8(5) . . . . ?
O31 La1 O52 C65 -0.9(6) . . . . ?
O51 La1 O52 C65 178.5(6) . . . . ?
O92 La1 O52 C65 -105.0(5) . . . . ?
O91 La1 O52 C65 -51.6(5) . . . . ?
O32 La1 O52 C65 -77.7(6) . . . . ?
O72 La1 O52 C65 99.7(6) . . . . ?
O12 La1 O52 C65 104.5(5) . . . . ?
N91 La1 O52 C65 -78.7(5) . . . . ?
O71 Ni2 O53 C64 160.7(5) . . . . ?
O51 Ni2 O53 C64 81.6(5) . . . . ?
N51 Ni2 O53 C64 -6.8(5) . . . . ?
N71 Ni2 O53 C64 -111.3(5) . . . . ?
O73 Ni2 O53 C64 -68.3(13) . . . . ?
O51 Ni2 O71 C72 154.8(6) . . . . ?
N51 Ni2 O71 C72 106.7(10) . . . . ?
N71 Ni2 O71 C72 -38.7(6) . . . . ?
O73 Ni2 O71 C72 -122.8(5) . . . . ?
O53 Ni2 O71 C72 49.0(5) . . . . ?
O51 Ni2 O71 La1 -12.4(2) . . . . ?
N51 Ni2 O71 La1 -60.5(10) . . . . ?
N71 Ni2 O71 La1 154.2(3) . . . . ?
O73 Ni2 O71 La1 70.1(2) . . . . ?
O53 Ni2 O71 La1 -118.2(2) . . . . ?
O11 La1 O71 C72 -56.1(7) . . . . ?
O31 La1 O71 C72 24.0(6) . . . . ?
O51 La1 O71 C72 -155.4(6) . . . . ?
O92 La1 O71 C72 135.3(6) . . . . ?
O91 La1 O71 C72 112.2(6) . . . . ?
O32 La1 O71 C72 65.9(6) . . . . ?
O52 La1 O71 C72 -160.6(5) . . . . ?
O72 La1 O71 C72 -18.5(5) . . . . ?
O12 La1 O71 C72 -89.3(6) . . . . ?
N91 La1 O71 C72 126.9(6) . . . . ?
O11 La1 O71 Ni2 110.1(3) . . . . ?
O31 La1 O71 Ni2 -169.79(19) . . . . ?
O51 La1 O71 Ni2 10.75(19) . . . . ?
O92 La1 O71 Ni2 -58.6(2) . . . . ?
O91 La1 O71 Ni2 -81.6(3) . . . . ?
O32 La1 O71 Ni2 -127.9(3) . . . . ?
O52 La1 O71 Ni2 5.6(3) . . . . ?
O72 La1 O71 Ni2 147.7(3) . . . . ?
O12 La1 O71 Ni2 76.9(2) . . . . ?
N91 La1 O71 Ni2 -66.9(3) . . . . ?
O71 La1 O72 C73 17.9(5) . . . . ?
O11 La1 O72 C73 176.2(5) . . . . ?
O31 La1 O72 C73 -122.9(6) . . . . ?
O51 La1 O72 C73 57.9(6) . . . . ?
O92 La1 O72 C73 -22.3(6) . . . . ?
O91 La1 O72 C73 -100.4(6) . . . . ?
O32 La1 O72 C73 -59.7(5) . . . . ?
O52 La1 O72 C73 122.2(5) . . . . ?
O12 La1 O72 C73 117.4(6) . . . . ?
N91 La1 O72 C73 -60.4(7) . . . . ?
O71 La1 O72 C85 -177.1(7) . . . . ?
O11 La1 O72 C85 -18.9(6) . . . . ?
O31 La1 O72 C85 42.0(6) . . . . ?
O51 La1 O72 C85 -137.1(6) . . . . ?
O92 La1 O72 C85 142.6(6) . . . . ?
O91 La1 O72 C85 64.5(7) . . . . ?
O32 La1 O72 C85 105.3(6) . . . . ?
O52 La1 O72 C85 -72.9(7) . . . . ?
O12 La1 O72 C85 -77.7(6) . . . . ?
N91 La1 O72 C85 104.5(7) . . . . ?
O71 Ni2 O73 C84 92.6(6) . . . . ?
O51 Ni2 O73 C84 171.7(6) . . . . ?
N51 Ni2 O73 C84 -98.6(6) . . . . ?
N71 Ni2 O73 C84 5.8(6) . . . . ?
O53 Ni2 O73 C84 -37.4(14) . . . . ?
O71 La1 O91 N91 34.7(6) . . . . ?
O11 La1 O91 N91 -152.5(5) . . . . ?
O31 La1 O91 N91 145.8(5) . . . . ?
O51 La1 O91 N91 -35.1(5) . . . . ?
O92 La1 O91 N91 4.0(4) . . . . ?
O32 La1 O91 N91 81.3(5) . . . . ?
O52 La1 O91 N91 -79.7(5) . . . . ?
O72 La1 O91 N91 123.3(5) . . . . ?
O12 La1 O91 N91 -113.8(5) . . . . ?
O71 La1 O92 N91 -161.0(5) . . . . ?
O11 La1 O92 N91 28.2(6) . . . . ?
O31 La1 O92 N91 -42.7(5) . . . . ?
O51 La1 O92 N91 136.5(5) . . . . ?
O91 La1 O92 N91 -4.0(4) . . . . ?
O32 La1 O92 N91 -87.5(5) . . . . ?
O52 La1 O92 N91 72.4(5) . . . . ?
O72 La1 O92 N91 -126.8(5) . . . . ?
O12 La1 O92 N91 114.7(5) . . . . ?
O11 Ni1 N11 C17 21.2(7) . . . . ?
N31 Ni1 N11 C17 -149.2(7) . . . . ?
O31 Ni1 N11 C17 68.3(11) . . . . ?
O33 Ni1 N11 C17 -66.7(7) . . . . ?
O13 Ni1 N11 C17 123.6(7) . . . . ?
O11 Ni1 N11 C18 -160.0(6) . . . . ?
N31 Ni1 N11 C18 29.6(7) . . . . ?
O31 Ni1 N11 C18 -112.9(8) . . . . ?
O33 Ni1 N11 C18 112.1(6) . . . . ?
O13 Ni1 N11 C18 -57.6(6) . . . . ?
O11 Ni1 N31 C37 68.2(12) . . . . ?
O31 Ni1 N31 C37 20.0(7) . . . . ?
N11 Ni1 N31 C37 -148.1(7) . . . . ?
O33 Ni1 N31 C37 126.1(7) . . . . ?
O13 Ni1 N31 C37 -64.6(7) . . . . ?
O11 Ni1 N31 C38 -111.5(10) . . . . ?
O31 Ni1 N31 C38 -159.7(6) . . . . ?
N11 Ni1 N31 C38 32.2(7) . . . . ?
O33 Ni1 N31 C38 -53.6(6) . . . . ?
O13 Ni1 N31 C38 115.7(6) . . . . ?
O71 Ni2 N51 C57 72.4(12) . . . . ?
O51 Ni2 N51 C57 25.2(6) . . . . ?
N71 Ni2 N51 C57 -143.5(6) . . . . ?
O73 Ni2 N51 C57 -59.2(6) . . . . ?
O53 Ni2 N51 C57 130.2(6) . . . . ?
O71 Ni2 N51 C58 -104.3(10) . . . . ?
O51 Ni2 N51 C58 -151.5(6) . . . . ?
N71 Ni2 N51 C58 39.9(6) . . . . ?
O73 Ni2 N51 C58 124.1(6) . . . . ?
O53 Ni2 N51 C58 -46.4(6) . . . . ?
O71 Ni2 N71 C77 27.6(7) . . . . ?
O51 Ni2 N71 C77 76.1(11) . . . . ?
N51 Ni2 N71 C77 -143.8(7) . . . . ?
O73 Ni2 N71 C77 128.3(7) . . . . ?
O53 Ni2 N71 C77 -59.0(7) . . . . ?
O71 Ni2 N71 C78 -156.0(6) . . . . ?
O51 Ni2 N71 C78 -107.5(9) . . . . ?
N51 Ni2 N71 C78 32.6(6) . . . . ?
O73 Ni2 N71 C78 -55.3(6) . . . . ?
O53 Ni2 N71 C78 117.4(6) . . . . ?
La1 O91 N91 O92 -7.4(8) . . . . ?
La1 O91 N91 O93 169.9(8) . . . . ?
La1 O92 N91 O91 7.5(8) . . . . ?
La1 O92 N91 O93 -169.8(8) . . . . ?
O71 La1 N91 O91 -152.7(4) . . . . ?
O11 La1 N91 O91 29.2(5) . . . . ?
O31 La1 N91 O91 -32.1(5) . . . . ?
O51 La1 N91 O91 147.1(5) . . . . ?
O92 La1 N91 O91 -172.8(8) . . . . ?
O32 La1 N91 O91 -89.9(5) . . . . ?
O52 La1 N91 O91 89.4(5) . . . . ?
O72 La1 N91 O91 -89.1(6) . . . . ?
O12 La1 N91 O91 94.2(5) . . . . ?
O71 La1 N91 O92 20.1(5) . . . . ?
O11 La1 N91 O92 -158.1(4) . . . . ?
O31 La1 N91 O92 140.7(5) . . . . ?
O51 La1 N91 O92 -40.1(5) . . . . ?
O91 La1 N91 O92 172.8(8) . . . . ?
O32 La1 N91 O92 82.9(5) . . . . ?
O52 La1 N91 O92 -97.8(5) . . . . ?
O72 La1 N91 O92 83.7(6) . . . . ?
O12 La1 N91 O92 -93.0(5) . . . . ?
O71 La1 N91 O93 110(4) . . . . ?
O11 La1 N91 O93 -69(4) . . . . ?
O31 La1 N91 O93 -130(4) . . . . ?
O51 La1 N91 O93 49(4) . . . . ?
O92 La1 N91 O93 90(4) . . . . ?
O91 La1 N91 O93 -98(4) . . . . ?
O32 La1 N91 O93 172(4) . . . . ?
O52 La1 N91 O93 -8(4) . . . . ?
O72 La1 N91 O93 173(4) . . . . ?
O12 La1 N91 O93 -3(4) . . . . ?
Ni1 O11 C12 C13 -154.3(6) . . . . ?
La1 O11 C12 C13 23.9(9) . . . . ?
Ni1 O11 C12 C11 25.8(10) . . . . ?
La1 O11 C12 C11 -156.0(6) . . . . ?
C16 C11 C12 O11 175.8(7) . . . . ?
C17 C11 C12 O11 -0.5(12) . . . . ?
C16 C11 C12 C13 -4.0(11) . . . . ?
C17 C11 C12 C13 179.7(8) . . . . ?
O11 C12 C13 C14 -175.7(7) . . . . ?
C11 C12 C13 C14 4.1(12) . . . . ?
O11 C12 C13 O12 3.6(10) . . . . ?
C11 C12 C13 O12 -176.6(7) . . . . ?
C25 O12 C13 C14 -6.3(12) . . . . ?
La1 O12 C13 C14 154.4(7) . . . . ?
C25 O12 C13 C12 174.4(7) . . . . ?
La1 O12 C13 C12 -24.9(8) . . . . ?
C12 C13 C14 C15 -1.9(13) . . . . ?
O12 C13 C14 C15 178.9(8) . . . . ?
C13 C14 C15 C16 -0.3(13) . . . . ?
C14 C15 C16 C11 0.3(13) . . . . ?
C12 C11 C16 C15 1.9(12) . . . . ?
C17 C11 C16 C15 178.5(8) . . . . ?
C18 N11 C17 C11 174.4(8) . . . . ?
Ni1 N11 C17 C11 -6.8(12) . . . . ?
C12 C11 C17 N11 -9.5(14) . . . . ?
C16 C11 C17 N11 174.2(8) . . . . ?
C17 N11 C18 C23 58.3(11) . . . . ?
Ni1 N11 C18 C23 -120.6(8) . . . . ?
C17 N11 C18 C19 -124.8(9) . . . . ?
Ni1 N11 C18 C19 56.3(9) . . . . ?
C23 C18 C19 C20 -1.9(13) . . . . ?
N11 C18 C19 C20 -178.8(7) . . . . ?
C23 C18 C19 C24 -173.3(8) . . . . ?
N11 C18 C19 C24 9.8(12) . . . . ?
C18 C19 C20 C21 1.6(13) . . . . ?
C24 C19 C20 C21 173.1(8) . . . . ?
C19 C20 C21 C22 -0.2(14) . . . . ?
C20 C21 C22 C23 -0.8(14) . . . . ?
C21 C22 C23 C18 0.5(14) . . . . ?
C19 C18 C23 C22 0.9(14) . . . . ?
N11 C18 C23 C22 177.6(8) . . . . ?
Ni1 O13 C24 C19 38.1(9) . . . . ?
C20 C19 C24 O13 129.6(8) . . . . ?
C18 C19 C24 O13 -59.2(10) . . . . ?
Ni1 O31 C32 C31 26.8(10) . . . . ?
La1 O31 C32 C31 169.4(6) . . . . ?
Ni1 O31 C32 C33 -155.4(5) . . . . ?
La1 O31 C32 C33 -12.8(9) . . . . ?
C36 C31 C32 O31 178.0(8) . . . . ?
C37 C31 C32 O31 -0.6(13) . . . . ?
C36 C31 C32 C33 0.1(12) . . . . ?
C37 C31 C32 C33 -178.4(7) . . . . ?
C45 O32 C33 C34 -0.4(11) . . . . ?
La1 O32 C33 C34 -166.5(6) . . . . ?
C45 O32 C33 C32 -175.4(6) . . . . ?
La1 O32 C33 C32 18.5(8) . . . . ?
O31 C32 C33 C34 -179.3(7) . . . . ?
C31 C32 C33 C34 -1.3(11) . . . . ?
O31 C32 C33 O32 -4.1(10) . . . . ?
C31 C32 C33 O32 173.9(6) . . . . ?
O32 C33 C34 C35 -172.8(8) . . . . ?
C32 C33 C34 C35 1.9(13) . . . . ?
C33 C34 C35 C36 -1.2(14) . . . . ?
C34 C35 C36 C31 0.0(15) . . . . ?
C32 C31 C36 C35 0.5(14) . . . . ?
C37 C31 C36 C35 179.2(9) . . . . ?
C38 N31 C37 C31 176.2(8) . . . . ?
Ni1 N31 C37 C31 -3.5(12) . . . . ?
C32 C31 C37 N31 -12.5(14) . . . . ?
C36 C31 C37 N31 168.9(8) . . . . ?
C37 N31 C38 C39 -123.0(9) . . . . ?
Ni1 N31 C38 C39 56.7(9) . . . . ?
C37 N31 C38 C43 56.4(11) . . . . ?
Ni1 N31 C38 C43 -123.9(7) . . . . ?
C43 C38 C39 C40 1.4(13) . . . . ?
N31 C38 C39 C40 -179.2(8) . . . . ?
C43 C38 C39 C44 -173.1(8) . . . . ?
N31 C38 C39 C44 6.3(12) . . . . ?
C38 C39 C40 C41 -0.5(15) . . . . ?
C44 C39 C40 C41 173.9(9) . . . . ?
C39 C40 C41 C42 0.3(16) . . . . ?
C40 C41 C42 C43 -1.0(15) . . . . ?
C41 C42 C43 C38 1.8(14) . . . . ?
C39 C38 C43 C42 -2.0(13) . . . . ?
N31 C38 C43 C42 178.6(8) . . . . ?
Ni1 O33 C44 C39 44.6(10) . . . . ?
C38 C39 C44 O33 -58.3(12) . . . . ?
C40 C39 C44 O33 127.4(9) . . . . ?
Ni2 O51 C52 C53 -156.4(5) . . . . ?
La1 O51 C52 C53 -15.5(9) . . . . ?
Ni2 O51 C52 C51 22.7(10) . . . . ?
La1 O51 C52 C51 163.6(5) . . . . ?
C56 C51 C52 O51 180.0(7) . . . . ?
C57 C51 C52 O51 7.2(12) . . . . ?
C56 C51 C52 C53 -0.8(11) . . . . ?
C57 C51 C52 C53 -173.6(7) . . . . ?
C65 O52 C53 C54 2.0(11) . . . . ?
La1 O52 C53 C54 -161.7(6) . . . . ?
C65 O52 C53 C52 -176.8(6) . . . . ?
La1 O52 C53 C52 19.5(8) . . . . ?
O51 C52 C53 C54 178.0(7) . . . . ?
C51 C52 C53 C54 -1.2(11) . . . . ?
O51 C52 C53 O52 -3.1(10) . . . . ?
C51 C52 C53 O52 177.6(6) . . . . ?
O52 C53 C54 C55 -178.3(8) . . . . ?
C52 C53 C54 C55 0.4(13) . . . . ?
C53 C54 C55 C56 2.4(13) . . . . ?
C52 C51 C56 C55 3.7(13) . . . . ?
C57 C51 C56 C55 176.9(8) . . . . ?
C54 C55 C56 C51 -4.5(13) . . . . ?
C58 N51 C57 C51 170.0(7) . . . . ?
Ni2 N51 C57 C51 -6.9(11) . . . . ?
C56 C51 C57 N51 170.8(8) . . . . ?
C52 C51 C57 N51 -16.1(13) . . . . ?
C57 N51 C58 C59 -123.3(8) . . . . ?
Ni2 N51 C58 C59 53.6(9) . . . . ?
C57 N51 C58 C63 60.1(10) . . . . ?
Ni2 N51 C58 C63 -123.0(8) . . . . ?
N51 C58 C59 C60 -177.3(7) . . . . ?
C63 C58 C59 C60 -0.7(13) . . . . ?
N51 C58 C59 C64 5.0(11) . . . . ?
C63 C58 C59 C64 -178.4(8) . . . . ?
C58 C59 C60 C61 1.5(14) . . . . ?
C64 C59 C60 C61 179.2(8) . . . . ?
C59 C60 C61 C62 -1.6(15) . . . . ?
C60 C61 C62 C63 0.9(15) . . . . ?
C61 C62 C63 C58 -0.1(15) . . . . ?
C59 C58 C63 C62 0.0(13) . . . . ?
N51 C58 C63 C62 176.5(8) . . . . ?
Ni2 O53 C64 C59 53.6(8) . . . . ?
C60 C59 C64 O53 121.1(8) . . . . ?
C58 C59 C64 O53 -61.2(10) . . . . ?
Ni2 O71 C72 C71 32.4(10) . . . . ?
La1 O71 C72 C71 -162.8(6) . . . . ?
Ni2 O71 C72 C73 -147.9(6) . . . . ?
La1 O71 C72 C73 16.9(10) . . . . ?
C76 C71 C72 O71 178.4(8) . . . . ?
C77 C71 C72 O71 -0.4(13) . . . . ?
C76 C71 C72 C73 -1.3(12) . . . . ?
C77 C71 C72 C73 179.9(8) . . . . ?
C85 O72 C73 C74 -2.9(13) . . . . ?
La1 O72 C73 C74 163.2(8) . . . . ?
C85 O72 C73 C72 176.2(8) . . . . ?
La1 O72 C73 C72 -17.7(9) . . . . ?
O71 C72 C73 C74 -178.2(8) . . . . ?
C71 C72 C73 C74 1.6(13) . . . . ?
O71 C72 C73 O72 2.7(11) . . . . ?
C71 C72 C73 O72 -177.5(7) . . . . ?
O72 C73 C74 C75 178.5(9) . . . . ?
C72 C73 C74 C75 -0.5(15) . . . . ?
C73 C74 C75 C76 -0.9(16) . . . . ?
C74 C75 C76 C71 1.1(16) . . . . ?
C72 C71 C76 C75 0.0(14) . . . . ?
C77 C71 C76 C75 178.8(9) . . . . ?
C78 N71 C77 C71 175.8(7) . . . . ?
Ni2 N71 C77 C71 -8.0(12) . . . . ?
C72 C71 C77 N71 -13.4(13) . . . . ?
C76 C71 C77 N71 167.8(8) . . . . ?
C77 N71 C78 C79 -126.1(9) . . . . ?
Ni2 N71 C78 C79 57.3(9) . . . . ?
C77 N71 C78 C83 55.3(11) . . . . ?
Ni2 N71 C78 C83 -121.3(8) . . . . ?
C83 C78 C79 C80 1.2(13) . . . . ?
N71 C78 C79 C80 -177.4(7) . . . . ?
C83 C78 C79 C84 -173.7(8) . . . . ?
N71 C78 C79 C84 7.7(11) . . . . ?
C78 C79 C80 C81 -1.1(13) . . . . ?
C84 C79 C80 C81 173.8(8) . . . . ?
C79 C80 C81 C82 1.0(14) . . . . ?
C80 C81 C82 C83 -1.0(14) . . . . ?
C79 C78 C83 C82 -1.2(13) . . . . ?
N71 C78 C83 C82 177.3(8) . . . . ?
C81 C82 C83 C78 1.1(14) . . . . ?
Ni2 O73 C84 C79 42.6(8) . . . . ?
C78 C79 C84 O73 -59.6(10) . . . . ?
C80 C79 C84 O73 125.5(8) . . . . ?
O11A O11C N11A O11B 165.6(16) 3 . . . ?
O11A O11C N11A O11A -14.4(16) 3 . . . ?
O11C O11A N11A O11B -142(4) 3 . . . ?
N11A O11A N11A O11B -167.7(14) 3 . . . ?
O11C O11A N11A O11C 38(4) 3 . . . ?
N11A O11A N11A O11C 12.3(14) 3 . . . ?
O11C O11A N11A O11A 25(2) 3 . . 3 ?
N11A O11A N11A O11A 0.001(2) 3 . . 3 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.983
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.257
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.276 -0.159 1.024 278 68 ' '
2 0.724 0.159 0.976 277 74 ' '
3 0.223 0.343 0.475 273 73 ' '
4 0.777 0.657 0.525 273 67 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 1017182'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zn2gd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H60 Gd N7 O22 Zn2'
_chemical_formula_weight         1531.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.714(3)
_cell_length_b                   13.200(3)
_cell_length_c                   21.782(6)
_cell_angle_alpha                85.876(12)
_cell_angle_beta                 87.692(12)
_cell_angle_gamma                61.678(5)
_cell_volume                     3209.6(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10104
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Needle
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1550
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7567
_exptl_absorpt_correction_T_max  0.8515
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) was used for absorption correction. 
R(int) was 0.2093 before and 0.0637 after correction 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35802
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11271
_reflns_number_gt                9728
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 All the non-hydrogen atoms (except the disorded and solvent molecule) were
refined anisotropically and the hydrogen atoms were added in its calculated
geometric position. The hydrogen atoms were refined as a riding model.

 For the better convergence of disordered nitrate ions we have employed
several restraints and constraints such as DFIX, DANG, SIMU etc.

 Due to the diffused electron density some of the solvent molecules are
heavily disorded which is not allowed us to model them, hence SQUZZEE routine
was used to calculated remaining electrons in the void.

 The calculated solvent void volume is 281 A^3 with 45 electrons in total, which
would account for ~2.5 molecules of methanol for one unit cell.

 The loop generated from PLATON is appended at the end of the cif file 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0318P)²+7.7505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11271
_refine_ls_number_parameters     829
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1047
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.885768(19) 0.387954(18) 0.261267(10) 0.01423(8) Uani 1 1 d . . .
Zn2 Zn 1.06882(5) 0.52367(4) 0.21245(2) 0.01528(13) Uani 1 1 d . . .
Zn3 Zn 0.74850(5) 0.20800(4) 0.31032(2) 0.01600(13) Uani 1 1 d . . .
O33 O 0.5717(3) 0.3652(3) 0.30407(14) 0.0197(7) Uani 1 1 d . . .
H33 H 0.5436 0.4043 0.2651 0.024 Uiso 1 1 calc R . .
O11 O 0.7786(3) 0.2860(3) 0.23074(13) 0.0168(7) Uani 1 1 d . . .
O73 O 0.9025(3) 0.6979(3) 0.22154(14) 0.0194(7) Uani 1 1 d . . .
H73 H 0.8671 0.7183 0.2610 0.023 Uiso 1 1 calc R . .
O52 O 0.8543(3) 0.4667(3) 0.37238(14) 0.0180(7) Uani 1 1 d . . .
O31 O 0.8678(3) 0.2576(3) 0.33470(13) 0.0167(7) Uani 1 1 d . . .
O94 O 0.7639(3) 0.5988(3) 0.24775(15) 0.0196(7) Uani 1 1 d . . .
O51 O 1.0046(3) 0.4813(3) 0.29266(13) 0.0173(7) Uani 1 1 d . . .
O13 O 0.8995(3) 0.0193(3) 0.32998(15) 0.0221(8) Uani 1 1 d . . .
H13 H 0.9689 0.0061 0.3514 0.027 Uiso 1 1 calc R . .
O12 O 0.7831(3) 0.4414(3) 0.15351(14) 0.0180(7) Uani 1 1 d . . .
O32 O 1.0759(3) 0.2378(3) 0.32216(14) 0.0185(7) Uani 1 1 d . . .
O113 O 1.3740(3) 0.2602(3) 0.09182(16) 0.0270(8) Uani 1 1 d . . .
O53 O 1.2571(3) 0.3831(3) 0.19153(14) 0.0186(7) Uani 1 1 d . . .
H53 H 1.2697 0.3166 0.1715 0.022 Uiso 1 1 calc R . .
O71 O 1.0109(3) 0.4137(3) 0.18700(13) 0.0158(7) Uani 1 1 d . . .
O92 O 0.5501(5) 0.7118(4) 0.2645(3) 0.0803(17) Uani 1 1 d . . .
O112 O 1.3230(3) 0.4280(3) 0.04534(16) 0.0288(8) Uani 1 1 d . . .
O72 O 1.0179(3) 0.2165(2) 0.19038(14) 0.0173(7) Uani 1 1 d . . .
N101 N 1.2045(5) -0.1072(5) 0.3536(3) 0.0237(16) Uiso 0.758(9) 1 d PDU A 1
O101 O 1.3051(4) -0.1156(5) 0.3634(3) 0.0465(17) Uiso 0.758(9) 1 d PDU A 1
O102 O 1.1720(5) -0.1758(4) 0.3812(2) 0.0352(15) Uiso 0.758(9) 1 d PDU A 1
O103 O 1.1341(4) -0.0310(4) 0.3161(2) 0.0313(15) Uiso 0.758(9) 1 d PDU A 1
N10A N 1.231(2) -0.116(3) 0.3531(14) 0.098(10) Uiso 0.242(9) 1 d PDU A 2
O10A O 1.2345(18) -0.0486(17) 0.3106(8) 0.067(7) Uiso 0.242(9) 1 d PDU A 2
O10B O 1.1354(14) -0.1218(17) 0.3631(8) 0.049(5) Uiso 0.242(9) 1 d PDU A 2
O10C O 1.3128(16) -0.1604(19) 0.3927(9) 0.078(7) Uiso 0.242(9) 1 d PDU A 2
O111 O 1.4268(4) 0.2735(3) -0.00347(16) 0.0382(10) Uani 1 1 d . . .
O93 O 0.6686(3) 0.5046(3) 0.28286(15) 0.0202(7) Uani 1 1 d . . .
N51 N 1.1597(3) 0.5840(3) 0.26127(17) 0.0148(8) Uani 1 1 d . . .
N71 N 1.0538(3) 0.5836(3) 0.12064(16) 0.0150(8) Uani 1 1 d . . .
N111 N 1.3754(4) 0.3211(4) 0.04405(19) 0.0248(10) Uani 1 1 d . . .
N11 N 0.6887(3) 0.1225(3) 0.25950(17) 0.0169(8) Uani 1 1 d . . .
N31 N 0.7054(3) 0.2065(3) 0.40396(17) 0.0169(8) Uani 1 1 d . . .
N91 N 0.6664(4) 0.5998(4) 0.2653(2) 0.0383(12) Uani 1 1 d . . .
C51 C 1.0551(4) 0.5933(4) 0.3586(2) 0.0180(10) Uani 1 1 d . . .
C54 C 0.8938(4) 0.5771(4) 0.4452(2) 0.0181(10) Uani 1 1 d . . .
H54A H 0.8373 0.5736 0.4740 0.022 Uiso 1 1 calc R . .
C35 C 1.0539(4) 0.1962(4) 0.3782(2) 0.0164(10) Uani 1 1 d . . .
C65 C 0.7625(4) 0.4690(4) 0.4147(2) 0.0238(11) Uani 1 1 d . . .
H65A H 0.7981 0.4340 0.4549 0.036 Uiso 1 1 calc R . .
H65B H 0.7260 0.4255 0.3986 0.036 Uiso 1 1 calc R . .
H65C H 0.7011 0.5490 0.4192 0.036 Uiso 1 1 calc R . .
C11 C 0.6824(4) 0.2245(4) 0.1597(2) 0.0159(10) Uani 1 1 d . . .
C45 C 1.1971(4) 0.2130(5) 0.3077(3) 0.0326(13) Uani 1 1 d . . .
H45A H 1.2514 0.1536 0.3375 0.049 Uiso 1 1 calc R . .
H45B H 1.2045 0.2833 0.3097 0.049 Uiso 1 1 calc R . .
H45C H 1.2178 0.1852 0.2662 0.049 Uiso 1 1 calc R . .
C73 C 1.1291(4) 0.2272(4) 0.0312(2) 0.0214(11) Uani 1 1 d . . .
H73A H 1.1560 0.1834 -0.0042 0.026 Uiso 1 1 calc R . .
C24 C 0.8892(4) -0.0775(4) 0.3102(2) 0.0219(11) Uani 1 1 d . . .
H24A H 0.9458 -0.1488 0.3336 0.026 Uiso 1 1 calc R . .
H24B H 0.9100 -0.0869 0.2660 0.026 Uiso 1 1 calc R . .
C20 C 0.5304(4) -0.0277(4) 0.3361(2) 0.0237(11) Uani 1 1 d . . .
H20A H 0.4514 -0.0173 0.3413 0.028 Uiso 1 1 calc R . .
C55 C 0.9120(4) 0.5264(4) 0.3897(2) 0.0173(10) Uani 1 1 d . . .
C75 C 1.0853(4) 0.4009(4) 0.0827(2) 0.0162(10) Uani 1 1 d . . .
C19 C 0.5510(4) 0.0527(4) 0.3014(2) 0.0233(11) Uani 1 1 d . . .
H19A H 0.4857 0.1190 0.2830 0.028 Uiso 1 1 calc R . .
C13 C 0.6428(4) 0.3185(4) 0.0569(2) 0.0209(11) Uani 1 1 d . . .
H13A H 0.6136 0.3260 0.0165 0.025 Uiso 1 1 calc R . .
C71 C 1.0556(4) 0.2484(4) 0.1357(2) 0.0156(10) Uani 1 1 d . . .
C63 C 1.3352(4) 0.5214(4) 0.1961(2) 0.0211(11) Uani 1 1 d . . .
C21 C 0.6268(5) -0.1249(4) 0.3634(2) 0.0249(11) Uani 1 1 d . . .
H21A H 0.6133 -0.1805 0.3877 0.030 Uiso 1 1 calc R . .
C60 C 1.2980(5) 0.7476(4) 0.1776(2) 0.0274(12) Uani 1 1 d . . .
H60A H 1.2861 0.8243 0.1714 0.033 Uiso 1 1 calc R . .
C56 C 0.9930(4) 0.5325(3) 0.34486(19) 0.0144(10) Uani 1 1 d . . .
C52 C 1.0375(4) 0.6407(4) 0.4166(2) 0.0187(10) Uani 1 1 d . . .
H52A H 1.0819 0.6784 0.4264 0.022 Uiso 1 1 calc R . .
C74 C 1.1244(4) 0.3330(4) 0.0308(2) 0.0197(11) Uani 1 1 d . . .
H74A H 1.1480 0.3617 -0.0054 0.024 Uiso 1 1 calc R . .
C78 C 1.0411(4) 0.6965(4) 0.1050(2) 0.0158(10) Uani 1 1 d . . .
C23 C 0.7640(4) -0.0589(4) 0.3206(2) 0.0194(11) Uani 1 1 d . . .
C32 C 0.9815(4) 0.1273(4) 0.4883(2) 0.0202(11) Uani 1 1 d . . .
H32A H 0.9563 0.1075 0.5269 0.024 Uiso 1 1 calc R . .
C57 C 1.1363(4) 0.6121(4) 0.3174(2) 0.0165(10) Uani 1 1 d . . .
H57A H 1.1768 0.6492 0.3333 0.020 Uiso 1 1 calc R . .
C16 C 0.7329(4) 0.2936(4) 0.1765(2) 0.0177(10) Uani 1 1 d . . .
C84 C 0.8501(4) 0.7771(4) 0.1698(2) 0.0199(11) Uani 1 1 d . . .
H84A H 0.7910 0.8529 0.1844 0.024 Uiso 1 1 calc R . .
H84B H 0.8072 0.7489 0.1447 0.024 Uiso 1 1 calc R . .
C59 C 1.2233(4) 0.7234(4) 0.2172(2) 0.0214(11) Uani 1 1 d . . .
H59A H 1.1603 0.7835 0.2384 0.026 Uiso 1 1 calc R . .
C82 C 0.9294(4) 0.9012(4) 0.1137(2) 0.0198(11) Uani 1 1 d . . .
H82A H 0.8645 0.9664 0.1305 0.024 Uiso 1 1 calc R . .
C34 C 1.1341(4) 0.1449(4) 0.4260(2) 0.0209(11) Uani 1 1 d . . .
H34A H 1.2141 0.1317 0.4211 0.025 Uiso 1 1 calc R . .
C40 C 0.4644(5) 0.1519(5) 0.4762(2) 0.0309(13) Uani 1 1 d . . .
H40A H 0.4560 0.0964 0.5032 0.037 Uiso 1 1 calc R . .
C77 C 1.0761(4) 0.5153(4) 0.0759(2) 0.0160(10) Uani 1 1 d . . .
H77A H 1.0873 0.5424 0.0359 0.019 Uiso 1 1 calc R . .
C39 C 0.5781(5) 0.1363(5) 0.4598(2) 0.0276(12) Uani 1 1 d . . .
H39A H 0.6470 0.0701 0.4755 0.033 Uiso 1 1 calc R . .
C33 C 1.0962(4) 0.1123(4) 0.4817(2) 0.0224(11) Uani 1 1 d . . .
H33A H 1.1500 0.0797 0.5153 0.027 Uiso 1 1 calc R . .
C72 C 1.0941(4) 0.1837(4) 0.0843(2) 0.0195(11) Uani 1 1 d . . .
H72A H 1.0968 0.1105 0.0850 0.023 Uiso 1 1 calc R . .
C41 C 0.3640(5) 0.2478(4) 0.4533(2) 0.0302(13) Uani 1 1 d . . .
H41A H 0.2867 0.2584 0.4648 0.036 Uiso 1 1 calc R . .
C81 C 1.0077(5) 0.9171(4) 0.0738(2) 0.0231(11) Uani 1 1 d . . .
H81A H 0.9945 0.9929 0.0620 0.028 Uiso 1 1 calc R . .
C64 C 1.3562(4) 0.3982(4) 0.2097(2) 0.0238(11) Uani 1 1 d . . .
H64A H 1.4290 0.3449 0.1875 0.029 Uiso 1 1 calc R . .
H64B H 1.3700 0.3779 0.2543 0.029 Uiso 1 1 calc R . .
C76 C 1.0509(4) 0.3580(4) 0.1352(2) 0.0155(10) Uani 1 1 d . . .
C18 C 0.6658(4) 0.0380(4) 0.2931(2) 0.0163(10) Uani 1 1 d . . .
C79 C 1.1226(4) 0.7118(4) 0.0671(2) 0.0197(10) Uani 1 1 d . . .
H79A H 1.1903 0.6466 0.0521 0.024 Uiso 1 1 calc R . .
C42 C 0.3763(5) 0.3279(4) 0.4138(2) 0.0264(12) Uani 1 1 d . . .
H42A H 0.3068 0.3932 0.3978 0.032 Uiso 1 1 calc R . .
C43 C 0.4889(4) 0.3152(4) 0.3966(2) 0.0204(11) Uani 1 1 d . . .
C31 C 0.9013(4) 0.1717(4) 0.4386(2) 0.0200(11) Uani 1 1 d . . .
C85 C 1.0240(5) 0.1042(4) 0.1948(2) 0.0250(11) Uani 1 1 d . . .
H85A H 1.0792 0.0566 0.1634 0.037 Uiso 1 1 calc R . .
H85B H 0.9443 0.1125 0.1883 0.037 Uiso 1 1 calc R . .
H85C H 1.0524 0.0672 0.2358 0.037 Uiso 1 1 calc R . .
C14 C 0.6894(4) 0.3901(4) 0.0733(2) 0.0200(11) Uani 1 1 d . . .
H14A H 0.6902 0.4475 0.0446 0.024 Uiso 1 1 calc R . .
C44 C 0.4990(4) 0.4090(4) 0.3580(2) 0.0235(11) Uani 1 1 d . . .
H44A H 0.4183 0.4693 0.3453 0.028 Uiso 1 1 calc R . .
H44B H 0.5345 0.4450 0.3828 0.028 Uiso 1 1 calc R . .
C58 C 1.2408(4) 0.6118(4) 0.2257(2) 0.0186(10) Uani 1 1 d . . .
C62 C 1.4094(4) 0.5455(4) 0.1567(2) 0.0256(12) Uani 1 1 d . . .
H62A H 1.4733 0.4852 0.1362 0.031 Uiso 1 1 calc R . .
C15 C 0.7341(4) 0.3756(4) 0.1319(2) 0.0163(10) Uani 1 1 d . . .
C12 C 0.6393(4) 0.2379(4) 0.0989(2) 0.0192(10) Uani 1 1 d . . .
H12A H 0.6074 0.1901 0.0872 0.023 Uiso 1 1 calc R . .
C36 C 0.9375(4) 0.2089(4) 0.3837(2) 0.0169(10) Uani 1 1 d . . .
C80 C 1.1063(4) 0.8222(4) 0.0505(2) 0.0230(11) Uani 1 1 d . . .
H80A H 1.1617 0.8328 0.0237 0.028 Uiso 1 1 calc R . .
C37 C 0.7822(4) 0.1835(4) 0.4466(2) 0.0201(11) Uani 1 1 d . . .
H37A H 0.7584 0.1732 0.4875 0.024 Uiso 1 1 calc R . .
C22 C 0.7418(4) -0.1399(4) 0.3552(2) 0.0206(11) Uani 1 1 d . . .
H22A H 0.8069 -0.2066 0.3734 0.025 Uiso 1 1 calc R . .
C61 C 1.3903(5) 0.6590(5) 0.1472(2) 0.0289(12) Uani 1 1 d . . .
H61A H 1.4408 0.6755 0.1196 0.035 Uiso 1 1 calc R . .
C53 C 0.9587(4) 0.6339(4) 0.4590(2) 0.0195(11) Uani 1 1 d . . .
H53A H 0.9479 0.6673 0.4975 0.023 Uiso 1 1 calc R . .
C25 C 0.7741(5) 0.5359(4) 0.1119(2) 0.0247(11) Uani 1 1 d . . .
H25A H 0.8147 0.5058 0.0731 0.037 Uiso 1 1 calc R . .
H25B H 0.8118 0.5759 0.1306 0.037 Uiso 1 1 calc R . .
H25C H 0.6897 0.5900 0.1040 0.037 Uiso 1 1 calc R . .
C38 C 0.5904(4) 0.2176(4) 0.4207(2) 0.0187(10) Uani 1 1 d . . .
C83 C 0.9430(4) 0.7917(4) 0.1302(2) 0.0163(10) Uani 1 1 d . . .
C17 C 0.6652(4) 0.1428(4) 0.2012(2) 0.0188(11) Uani 1 1 d . . .
H17A H 0.6332 0.0994 0.1838 0.023 Uiso 1 1 calc R . .
O1S O 0.6557(5) 0.3660(5) 0.5523(3) 0.0738(15) Uiso 1 1 d . . .
H1S H 0.7062 0.3178 0.5773 0.111 Uiso 1 1 calc R . .
C1S C 0.5456(7) 0.3587(6) 0.5585(3) 0.062(2) Uiso 1 1 d . . .
H1S1 H 0.5221 0.3613 0.6020 0.093 Uiso 1 1 calc R . .
H1S2 H 0.5577 0.2861 0.5428 0.093 Uiso 1 1 calc R . .
H1S3 H 0.4826 0.4237 0.5348 0.093 Uiso 1 1 calc R . .


_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 O71 2.343(3) . ?
Gd1 O31 2.349(3) . ?
Gd1 O11 2.459(3) . ?
Gd1 O94 2.461(3) . ?
Gd1 O93 2.486(3) . ?
Gd1 O51 2.498(3) . ?
Gd1 O12 2.617(3) . ?
Gd1 O32 2.620(3) . ?
Gd1 O52 2.643(3) . ?
Gd1 O72 2.648(3) . ?
Gd1 N91 2.867(5) . ?
Zn2 O71 2.029(3) . ?
Zn2 N51 2.048(4) . ?
Zn2 O51 2.052(3) . ?
Zn2 N71 2.079(4) . ?
Zn2 O53 2.280(3) . ?
Zn2 O73 2.284(3) . ?
Zn3 O31 2.017(3) . ?
Zn3 N11 2.035(4) . ?
Zn3 O11 2.068(3) . ?
Zn3 N31 2.092(4) . ?
Zn3 O33 2.222(3) . ?
Zn3 O13 2.334(3) . ?
O33 C44 1.439(5) . ?
O33 H33 0.9500 . ?
O11 C16 1.315(5) . ?
O73 C84 1.428(5) . ?
O73 H73 0.9500 . ?
O52 C55 1.383(6) . ?
O52 C65 1.448(5) . ?
O31 C36 1.331(5) . ?
O94 N91 1.277(6) . ?
O51 C56 1.332(5) . ?
O13 C24 1.441(5) . ?
O13 H13 0.9500 . ?
O12 C15 1.399(5) . ?
O12 C25 1.450(5) . ?
O32 C35 1.376(5) . ?
O32 C45 1.441(6) . ?
O113 N111 1.273(5) . ?
O53 C64 1.440(6) . ?
O53 H53 0.9500 . ?
O71 C76 1.339(5) . ?
O92 N91 1.515(6) . ?
O112 N111 1.244(5) . ?
O72 C71 1.379(5) . ?
O72 C85 1.444(5) . ?
N101 O103 1.251(6) . ?
N101 O101 1.255(6) . ?
N101 O102 1.269(6) . ?
N10A O10A 1.254(9) . ?
N10A O10B 1.259(9) . ?
N10A O10C 1.263(9) . ?
O111 N111 1.242(5) . ?
O93 N91 1.274(6) . ?
N51 C57 1.285(5) . ?
N51 C58 1.432(6) . ?
N71 C77 1.305(5) . ?
N71 C78 1.437(6) . ?
N11 C17 1.295(6) . ?
N11 C18 1.427(6) . ?
N31 C37 1.288(6) . ?
N31 C38 1.432(6) . ?
C51 C52 1.413(6) . ?
C51 C56 1.418(7) . ?
C51 C57 1.440(7) . ?
C54 C55 1.383(6) . ?
C54 C53 1.405(7) . ?
C54 H54A 0.9500 . ?
C35 C34 1.382(6) . ?
C35 C36 1.409(7) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C11 C16 1.414(6) . ?
C11 C12 1.420(6) . ?
C11 C17 1.448(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C73 C74 1.368(7) . ?
C73 C72 1.403(7) . ?
C73 H73A 0.9500 . ?
C24 C23 1.502(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C20 C19 1.378(7) . ?
C20 C21 1.400(7) . ?
C20 H20A 0.9500 . ?
C55 C56 1.417(6) . ?
C75 C76 1.386(6) . ?
C75 C74 1.417(6) . ?
C75 C77 1.456(6) . ?
C19 C18 1.384(7) . ?
C19 H19A 0.9500 . ?
C13 C12 1.368(7) . ?
C13 C14 1.403(7) . ?
C13 H13A 0.9500 . ?
C71 C72 1.385(6) . ?
C71 C76 1.418(6) . ?
C63 C62 1.381(7) . ?
C63 C58 1.404(6) . ?
C63 C64 1.526(7) . ?
C21 C22 1.387(7) . ?
C21 H21A 0.9500 . ?
C60 C59 1.389(7) . ?
C60 C61 1.391(7) . ?
C60 H60A 0.9500 . ?
C52 C53 1.365(7) . ?
C52 H52A 0.9500 . ?
C74 H74A 0.9500 . ?
C78 C79 1.380(7) . ?
C78 C83 1.412(6) . ?
C23 C22 1.393(7) . ?
C23 C18 1.410(6) . ?
C32 C33 1.377(7) . ?
C32 C31 1.410(6) . ?
C32 H32A 0.9500 . ?
C57 H57A 0.9500 . ?
C16 C15 1.406(7) . ?
C84 C83 1.512(7) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C59 C58 1.381(7) . ?
C59 H59A 0.9500 . ?
C82 C81 1.377(7) . ?
C82 C83 1.393(6) . ?
C82 H82A 0.9500 . ?
C34 C33 1.402(7) . ?
C34 H34A 0.9500 . ?
C40 C41 1.381(8) . ?
C40 C39 1.395(7) . ?
C40 H40A 0.9500 . ?
C77 H77A 0.9500 . ?
C39 C38 1.386(7) . ?
C39 H39A 0.9500 . ?
C33 H33A 0.9500 . ?
C72 H72A 0.9500 . ?
C41 C42 1.378(8) . ?
C41 H41A 0.9500 . ?
C81 C80 1.396(7) . ?
C81 H81A 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C79 C80 1.394(7) . ?
C79 H79A 0.9500 . ?
C42 C43 1.399(7) . ?
C42 H42A 0.9500 . ?
C43 C38 1.407(7) . ?
C43 C44 1.501(7) . ?
C31 C36 1.405(7) . ?
C31 C37 1.451(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C14 C15 1.382(6) . ?
C14 H14A 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C62 C61 1.399(7) . ?
C62 H62A 0.9500 . ?
C12 H12A 0.9500 . ?
C80 H80A 0.9500 . ?
C37 H37A 0.9500 . ?
C22 H22A 0.9500 . ?
C61 H61A 0.9500 . ?
C53 H53A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C17 H17A 0.9500 . ?
O1S C1S 1.449(9) . ?
O1S H1S 0.8400 . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 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
O71 Gd1 O31 145.10(10) . . ?
O71 Gd1 O11 116.80(10) . . ?
O31 Gd1 O11 62.52(10) . . ?
O71 Gd1 O94 84.44(10) . . ?
O31 Gd1 O94 129.56(10) . . ?
O11 Gd1 O94 112.27(10) . . ?
O71 Gd1 O93 131.64(11) . . ?
O31 Gd1 O93 82.55(11) . . ?
O11 Gd1 O93 70.18(10) . . ?
O94 Gd1 O93 52.66(11) . . ?
O71 Gd1 O51 62.43(10) . . ?
O31 Gd1 O51 116.19(10) . . ?
O11 Gd1 O51 176.92(9) . . ?
O94 Gd1 O51 70.76(10) . . ?
O93 Gd1 O51 112.67(10) . . ?
O71 Gd1 O12 70.21(10) . . ?
O31 Gd1 O12 123.26(10) . . ?
O11 Gd1 O12 60.94(10) . . ?
O94 Gd1 O12 70.86(10) . . ?
O93 Gd1 O12 74.76(10) . . ?
O51 Gd1 O12 120.52(10) . . ?
O71 Gd1 O32 88.95(10) . . ?
O31 Gd1 O32 61.13(10) . . ?
O11 Gd1 O32 107.54(10) . . ?
O94 Gd1 O32 138.18(10) . . ?
O93 Gd1 O32 136.98(10) . . ?
O51 Gd1 O32 69.63(10) . . ?
O12 Gd1 O32 143.73(9) . . ?
O71 Gd1 O52 122.85(10) . . ?
O31 Gd1 O52 69.63(10) . . ?
O11 Gd1 O52 120.34(10) . . ?
O94 Gd1 O52 73.72(10) . . ?
O93 Gd1 O52 70.29(10) . . ?
O51 Gd1 O52 60.58(10) . . ?
O12 Gd1 O52 140.60(9) . . ?
O32 Gd1 O52 75.63(9) . . ?
O71 Gd1 O72 61.30(10) . . ?
O31 Gd1 O72 90.30(10) . . ?
O11 Gd1 O72 67.70(10) . . ?
O94 Gd1 O72 136.76(10) . . ?
O93 Gd1 O72 135.56(10) . . ?
O51 Gd1 O72 109.82(10) . . ?
O12 Gd1 O72 73.01(9) . . ?
O32 Gd1 O72 70.94(9) . . ?
O52 Gd1 O72 146.31(10) . . ?
O71 Gd1 N91 108.26(13) . . ?
O31 Gd1 N91 106.64(13) . . ?
O11 Gd1 N91 90.97(12) . . ?
O94 Gd1 N91 26.35(12) . . ?
O93 Gd1 N91 26.32(12) . . ?
O51 Gd1 N91 92.10(12) . . ?
O12 Gd1 N91 70.26(11) . . ?
O32 Gd1 N91 145.95(11) . . ?
O52 Gd1 N91 70.35(11) . . ?
O72 Gd1 N91 143.08(11) . . ?
O71 Zn2 N51 158.62(14) . . ?
O71 Zn2 O51 75.98(12) . . ?
N51 Zn2 O51 90.59(14) . . ?
O71 Zn2 N71 87.33(14) . . ?
N51 Zn2 N71 110.77(15) . . ?
O51 Zn2 N71 153.10(14) . . ?
O71 Zn2 O53 86.71(12) . . ?
N51 Zn2 O53 82.56(13) . . ?
O51 Zn2 O53 110.79(12) . . ?
N71 Zn2 O53 88.75(13) . . ?
O71 Zn2 O73 106.41(12) . . ?
N51 Zn2 O73 87.96(13) . . ?
O51 Zn2 O73 82.87(12) . . ?
N71 Zn2 O73 81.82(12) . . ?
O53 Zn2 O73 163.34(12) . . ?
O31 Zn3 N11 154.62(14) . . ?
O31 Zn3 O11 75.34(12) . . ?
N11 Zn3 O11 90.24(14) . . ?
O31 Zn3 N31 86.44(14) . . ?
N11 Zn3 N31 113.83(15) . . ?
O11 Zn3 N31 151.86(13) . . ?
O31 Zn3 O33 107.00(12) . . ?
N11 Zn3 O33 90.99(13) . . ?
O11 Zn3 O33 81.51(12) . . ?
N31 Zn3 O33 83.61(13) . . ?
O31 Zn3 O13 86.29(12) . . ?
N11 Zn3 O13 80.15(13) . . ?
O11 Zn3 O13 112.82(12) . . ?
N31 Zn3 O13 86.68(13) . . ?
O33 Zn3 O13 162.95(12) . . ?
C44 O33 Zn3 121.3(3) . . ?
C44 O33 H33 119.4 . . ?
Zn3 O33 H33 119.4 . . ?
C16 O11 Zn3 125.7(3) . . ?
C16 O11 Gd1 126.9(3) . . ?
Zn3 O11 Gd1 106.71(12) . . ?
C84 O73 Zn2 122.1(2) . . ?
C84 O73 H73 118.9 . . ?
Zn2 O73 H73 118.9 . . ?
C55 O52 C65 115.1(3) . . ?
C55 O52 Gd1 120.9(3) . . ?
C65 O52 Gd1 123.1(3) . . ?
C36 O31 Zn3 121.7(3) . . ?
C36 O31 Gd1 125.1(3) . . ?
Zn3 O31 Gd1 112.72(13) . . ?
N91 O94 Gd1 94.9(3) . . ?
C56 O51 Zn2 123.2(3) . . ?
C56 O51 Gd1 126.6(3) . . ?
Zn2 O51 Gd1 105.80(12) . . ?
C24 O13 Zn3 121.2(3) . . ?
C24 O13 H13 119.4 . . ?
Zn3 O13 H13 119.4 . . ?
C15 O12 C25 115.4(3) . . ?
C15 O12 Gd1 120.2(3) . . ?
C25 O12 Gd1 124.4(3) . . ?
C35 O32 C45 118.0(4) . . ?
C35 O32 Gd1 115.3(3) . . ?
C45 O32 Gd1 125.6(3) . . ?
C64 O53 Zn2 117.9(2) . . ?
C64 O53 H53 121.0 . . ?
Zn2 O53 H53 121.0 . . ?
C76 O71 Zn2 120.9(3) . . ?
C76 O71 Gd1 126.5(3) . . ?
Zn2 O71 Gd1 112.43(12) . . ?
C71 O72 C85 116.8(3) . . ?
C71 O72 Gd1 115.1(2) . . ?
C85 O72 Gd1 125.5(3) . . ?
O103 N101 O101 120.6(5) . . ?
O103 N101 O102 118.5(5) . . ?
O101 N101 O102 120.9(5) . . ?
O10A N10A O10B 119.4(11) . . ?
O10A N10A O10C 119.7(11) . . ?
O10B N10A O10C 119.4(11) . . ?
N91 O93 Gd1 93.8(3) . . ?
C57 N51 C58 119.8(4) . . ?
C57 N51 Zn2 124.3(3) . . ?
C58 N51 Zn2 115.1(3) . . ?
C77 N71 C78 117.6(4) . . ?
C77 N71 Zn2 121.7(3) . . ?
C78 N71 Zn2 119.6(3) . . ?
O111 N111 O112 120.9(4) . . ?
O111 N111 O113 119.9(4) . . ?
O112 N111 O113 119.3(4) . . ?
C17 N11 C18 119.1(4) . . ?
C17 N11 Zn3 125.4(3) . . ?
C18 N11 Zn3 115.5(3) . . ?
C37 N31 C38 118.9(4) . . ?
C37 N31 Zn3 122.5(3) . . ?
C38 N31 Zn3 118.1(3) . . ?
O93 N91 O94 118.7(4) . . ?
O93 N91 O92 120.7(5) . . ?
O94 N91 O92 120.6(5) . . ?
O93 N91 Gd1 59.9(2) . . ?
O94 N91 Gd1 58.8(2) . . ?
O92 N91 Gd1 177.6(3) . . ?
C52 C51 C56 119.2(4) . . ?
C52 C51 C57 115.8(4) . . ?
C56 C51 C57 125.0(4) . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
O32 C35 C34 126.1(4) . . ?
O32 C35 C36 113.3(4) . . ?
C34 C35 C36 120.7(4) . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C16 C11 C12 119.3(4) . . ?
C16 C11 C17 124.7(4) . . ?
C12 C11 C17 116.0(4) . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C74 C73 C72 119.7(4) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
O13 C24 C23 110.2(4) . . ?
O13 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
O13 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C19 C20 C21 119.5(5) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C54 C55 O52 124.4(4) . . ?
C54 C55 C56 121.6(4) . . ?
O52 C55 C56 114.1(4) . . ?
C76 C75 C74 118.4(4) . . ?
C76 C75 C77 124.0(4) . . ?
C74 C75 C77 117.5(4) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
O72 C71 C72 125.4(4) . . ?
O72 C71 C76 113.8(4) . . ?
C72 C71 C76 120.8(4) . . ?
C62 C63 C58 119.2(5) . . ?
C62 C63 C64 121.4(4) . . ?
C58 C63 C64 119.4(4) . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C59 C60 C61 119.6(5) . . ?
C59 C60 H60A 120.2 . . ?
C61 C60 H60A 120.2 . . ?
O51 C56 C55 117.4(4) . . ?
O51 C56 C51 124.8(4) . . ?
C55 C56 C51 117.8(4) . . ?
C53 C52 C51 122.0(5) . . ?
C53 C52 H52A 119.0 . . ?
C51 C52 H52A 119.0 . . ?
C73 C74 C75 122.0(5) . . ?
C73 C74 H74A 119.0 . . ?
C75 C74 H74A 119.0 . . ?
C79 C78 C83 120.8(4) . . ?
C79 C78 N71 121.3(4) . . ?
C83 C78 N71 117.9(4) . . ?
C22 C23 C18 117.9(4) . . ?
C22 C23 C24 120.9(4) . . ?
C18 C23 C24 121.1(4) . . ?
C33 C32 C31 120.9(5) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
N51 C57 C51 126.7(4) . . ?
N51 C57 H57A 116.6 . . ?
C51 C57 H57A 116.6 . . ?
O11 C16 C15 118.1(4) . . ?
O11 C16 C11 124.4(4) . . ?
C15 C16 C11 117.5(4) . . ?
O73 C84 C83 111.8(4) . . ?
O73 C84 H84A 109.3 . . ?
C83 C84 H84A 109.3 . . ?
O73 C84 H84B 109.3 . . ?
C83 C84 H84B 109.3 . . ?
H84A C84 H84B 107.9 . . ?
C58 C59 C60 119.8(4) . . ?
C58 C59 H59A 120.1 . . ?
C60 C59 H59A 120.1 . . ?
C81 C82 C83 121.6(4) . . ?
C81 C82 H82A 119.2 . . ?
C83 C82 H82A 119.2 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
N71 C77 C75 125.1(4) . . ?
N71 C77 H77A 117.5 . . ?
C75 C77 H77A 117.5 . . ?
C38 C39 C40 119.9(5) . . ?
C38 C39 H39A 120.1 . . ?
C40 C39 H39A 120.1 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C71 C72 C73 119.5(4) . . ?
C71 C72 H72A 120.3 . . ?
C73 C72 H72A 120.3 . . ?
C42 C41 C40 119.8(5) . . ?
C42 C41 H41A 120.1 . . ?
C40 C41 H41A 120.1 . . ?
C82 C81 C80 120.2(4) . . ?
C82 C81 H81A 119.9 . . ?
C80 C81 H81A 119.9 . . ?
O53 C64 C63 112.5(4) . . ?
O53 C64 H64A 109.1 . . ?
C63 C64 H64A 109.1 . . ?
O53 C64 H64B 109.1 . . ?
C63 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
O71 C76 C75 124.5(4) . . ?
O71 C76 C71 115.8(4) . . ?
C75 C76 C71 119.7(4) . . ?
C19 C18 C23 120.7(4) . . ?
C19 C18 N11 121.6(4) . . ?
C23 C18 N11 117.6(4) . . ?
C78 C79 C80 120.5(4) . . ?
C78 C79 H79A 119.8 . . ?
C80 C79 H79A 119.8 . . ?
C41 C42 C43 121.4(5) . . ?
C41 C42 H42A 119.3 . . ?
C43 C42 H42A 119.3 . . ?
C42 C43 C38 118.2(5) . . ?
C42 C43 C44 120.0(4) . . ?
C38 C43 C44 121.6(4) . . ?
C36 C31 C32 118.5(5) . . ?
C36 C31 C37 121.9(4) . . ?
C32 C31 C37 119.5(4) . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
O33 C44 C43 111.5(4) . . ?
O33 C44 H44A 109.3 . . ?
C43 C44 H44A 109.3 . . ?
O33 C44 H44B 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C59 C58 C63 120.9(5) . . ?
C59 C58 N51 122.0(4) . . ?
C63 C58 N51 116.9(4) . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 H62A 120.1 . . ?
C61 C62 H62A 120.1 . . ?
C14 C15 O12 124.0(4) . . ?
C14 C15 C16 122.9(4) . . ?
O12 C15 C16 113.1(4) . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
O31 C36 C31 124.1(4) . . ?
O31 C36 C35 116.0(4) . . ?
C31 C36 C35 119.9(4) . . ?
C79 C80 C81 119.1(5) . . ?
C79 C80 H80A 120.4 . . ?
C81 C80 H80A 120.4 . . ?
N31 C37 C31 126.7(4) . . ?
N31 C37 H37A 116.6 . . ?
C31 C37 H37A 116.6 . . ?
C21 C22 C23 121.3(5) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C60 C61 C62 120.5(5) . . ?
C60 C61 H61A 119.7 . . ?
C62 C61 H61A 119.7 . . ?
C52 C53 C54 119.4(4) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C39 C38 C43 120.4(5) . . ?
C39 C38 N31 121.7(4) . . ?
C43 C38 N31 117.8(4) . . ?
C82 C83 C78 117.8(4) . . ?
C82 C83 C84 120.6(4) . . ?
C78 C83 C84 121.5(4) . . ?
N11 C17 C11 127.1(4) . . ?
N11 C17 H17A 116.4 . . ?
C11 C17 H17A 116.4 . . ?
C1S O1S H1S 109.5 . . ?
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 . . ?

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
O31 Zn3 O33 C44 -82.8(3) . . . . ?
N11 Zn3 O33 C44 115.4(3) . . . . ?
O11 Zn3 O33 C44 -154.5(3) . . . . ?
N31 Zn3 O33 C44 1.5(3) . . . . ?
O13 Zn3 O33 C44 57.2(5) . . . . ?
O31 Zn3 O11 C16 176.6(3) . . . . ?
N11 Zn3 O11 C16 17.7(3) . . . . ?
N31 Zn3 O11 C16 -132.1(4) . . . . ?
O33 Zn3 O11 C16 -73.2(3) . . . . ?
O13 Zn3 O11 C16 97.1(3) . . . . ?
O31 Zn3 O11 Gd1 -12.76(11) . . . . ?
N11 Zn3 O11 Gd1 -171.64(14) . . . . ?
N31 Zn3 O11 Gd1 38.6(3) . . . . ?
O33 Zn3 O11 Gd1 97.39(13) . . . . ?
O13 Zn3 O11 Gd1 -92.24(13) . . . . ?
O71 Gd1 O11 C16 -37.0(3) . . . . ?
O31 Gd1 O11 C16 -177.6(4) . . . . ?
O94 Gd1 O11 C16 58.2(3) . . . . ?
O93 Gd1 O11 C16 90.6(3) . . . . ?
O51 Gd1 O11 C16 -111.7(18) . . . . ?
O12 Gd1 O11 C16 7.4(3) . . . . ?
O32 Gd1 O11 C16 -134.9(3) . . . . ?
O52 Gd1 O11 C16 141.8(3) . . . . ?
O72 Gd1 O11 C16 -74.9(3) . . . . ?
N91 Gd1 O11 C16 74.1(3) . . . . ?
O71 Gd1 O11 Zn3 152.56(11) . . . . ?
O31 Gd1 O11 Zn3 11.94(11) . . . . ?
O94 Gd1 O11 Zn3 -112.30(13) . . . . ?
O93 Gd1 O11 Zn3 -79.90(13) . . . . ?
O51 Gd1 O11 Zn3 77.9(18) . . . . ?
O12 Gd1 O11 Zn3 -163.04(16) . . . . ?
O32 Gd1 O11 Zn3 54.62(14) . . . . ?
O52 Gd1 O11 Zn3 -28.69(16) . . . . ?
O72 Gd1 O11 Zn3 114.63(14) . . . . ?
N91 Gd1 O11 Zn3 -96.36(15) . . . . ?
O71 Zn2 O73 C84 -83.9(3) . . . . ?
N51 Zn2 O73 C84 112.2(3) . . . . ?
O51 Zn2 O73 C84 -156.9(3) . . . . ?
N71 Zn2 O73 C84 0.9(3) . . . . ?
O53 Zn2 O73 C84 57.0(6) . . . . ?
O71 Gd1 O52 C55 0.1(3) . . . . ?
O31 Gd1 O52 C55 143.4(3) . . . . ?
O11 Gd1 O52 C55 -178.6(3) . . . . ?
O94 Gd1 O52 C55 -71.9(3) . . . . ?
O93 Gd1 O52 C55 -127.4(3) . . . . ?
O51 Gd1 O52 C55 4.8(3) . . . . ?
O12 Gd1 O52 C55 -98.6(3) . . . . ?
O32 Gd1 O52 C55 79.3(3) . . . . ?
O72 Gd1 O52 C55 86.5(3) . . . . ?
N91 Gd1 O52 C55 -99.4(3) . . . . ?
O71 Gd1 O52 C65 169.0(3) . . . . ?
O31 Gd1 O52 C65 -47.7(3) . . . . ?
O11 Gd1 O52 C65 -9.7(3) . . . . ?
O94 Gd1 O52 C65 97.0(3) . . . . ?
O93 Gd1 O52 C65 41.5(3) . . . . ?
O51 Gd1 O52 C65 173.7(3) . . . . ?
O12 Gd1 O52 C65 70.3(3) . . . . ?
O32 Gd1 O52 C65 -111.8(3) . . . . ?
O72 Gd1 O52 C65 -104.6(3) . . . . ?
N91 Gd1 O52 C65 69.5(3) . . . . ?
N11 Zn3 O31 C36 -101.2(4) . . . . ?
O11 Zn3 O31 C36 -158.4(3) . . . . ?
N31 Zn3 O31 C36 43.2(3) . . . . ?
O33 Zn3 O31 C36 125.4(3) . . . . ?
O13 Zn3 O31 C36 -43.7(3) . . . . ?
N11 Zn3 O31 Gd1 71.1(3) . . . . ?
O11 Zn3 O31 Gd1 13.90(12) . . . . ?
N31 Zn3 O31 Gd1 -144.46(15) . . . . ?
O33 Zn3 O31 Gd1 -62.25(15) . . . . ?
O13 Zn3 O31 Gd1 128.64(14) . . . . ?
O71 Gd1 O31 C36 61.1(4) . . . . ?
O11 Gd1 O31 C36 159.3(3) . . . . ?
O94 Gd1 O31 C36 -103.6(3) . . . . ?
O93 Gd1 O31 C36 -129.2(3) . . . . ?
O51 Gd1 O31 C36 -17.6(3) . . . . ?
O12 Gd1 O31 C36 164.5(3) . . . . ?
O32 Gd1 O31 C36 26.9(3) . . . . ?
O52 Gd1 O31 C36 -57.5(3) . . . . ?
O72 Gd1 O31 C36 94.8(3) . . . . ?
N91 Gd1 O31 C36 -118.5(3) . . . . ?
O71 Gd1 O31 Zn3 -110.92(18) . . . . ?
O11 Gd1 O31 Zn3 -12.72(11) . . . . ?
O94 Gd1 O31 Zn3 84.43(17) . . . . ?
O93 Gd1 O31 Zn3 58.77(14) . . . . ?
O51 Gd1 O31 Zn3 170.41(11) . . . . ?
O12 Gd1 O31 Zn3 -7.48(18) . . . . ?
O32 Gd1 O31 Zn3 -145.15(17) . . . . ?
O52 Gd1 O31 Zn3 130.45(16) . . . . ?
O72 Gd1 O31 Zn3 -77.23(14) . . . . ?
N91 Gd1 O31 Zn3 69.49(16) . . . . ?
O71 Gd1 O94 N91 154.9(3) . . . . ?
O31 Gd1 O94 N91 -33.8(3) . . . . ?
O11 Gd1 O94 N91 38.2(3) . . . . ?
O93 Gd1 O94 N91 -1.1(2) . . . . ?
O51 Gd1 O94 N91 -142.4(3) . . . . ?
O12 Gd1 O94 N91 84.0(3) . . . . ?
O32 Gd1 O94 N91 -122.9(3) . . . . ?
O52 Gd1 O94 N91 -78.5(3) . . . . ?
O72 Gd1 O94 N91 118.8(3) . . . . ?
O71 Zn2 O51 C56 -172.0(3) . . . . ?
N51 Zn2 O51 C56 24.9(3) . . . . ?
N71 Zn2 O51 C56 -118.7(4) . . . . ?
O53 Zn2 O51 C56 107.1(3) . . . . ?
O73 Zn2 O51 C56 -63.0(3) . . . . ?
O71 Zn2 O51 Gd1 -14.06(11) . . . . ?
N51 Zn2 O51 Gd1 -177.24(13) . . . . ?
N71 Zn2 O51 Gd1 39.2(3) . . . . ?
O53 Zn2 O51 Gd1 -94.97(13) . . . . ?
O73 Zn2 O51 Gd1 94.89(13) . . . . ?
O71 Gd1 O51 C56 170.2(3) . . . . ?
O31 Gd1 O51 C56 -49.0(3) . . . . ?
O11 Gd1 O51 C56 -113.6(17) . . . . ?
O94 Gd1 O51 C56 76.4(3) . . . . ?
O93 Gd1 O51 C56 43.8(3) . . . . ?
O12 Gd1 O51 C56 128.9(3) . . . . ?
O32 Gd1 O51 C56 -89.9(3) . . . . ?
O52 Gd1 O51 C56 -5.3(3) . . . . ?
O72 Gd1 O51 C56 -149.6(3) . . . . ?
N91 Gd1 O51 C56 60.7(3) . . . . ?
O71 Gd1 O51 Zn2 13.31(11) . . . . ?
O31 Gd1 O51 Zn2 154.05(11) . . . . ?
O11 Gd1 O51 Zn2 89.5(18) . . . . ?
O94 Gd1 O51 Zn2 -80.49(13) . . . . ?
O93 Gd1 O51 Zn2 -113.15(13) . . . . ?
O12 Gd1 O51 Zn2 -28.00(16) . . . . ?
O32 Gd1 O51 Zn2 113.21(14) . . . . ?
O52 Gd1 O51 Zn2 -162.22(16) . . . . ?
O72 Gd1 O51 Zn2 53.48(14) . . . . ?
N91 Gd1 O51 Zn2 -96.23(15) . . . . ?
O31 Zn3 O13 C24 -167.0(3) . . . . ?
N11 Zn3 O13 C24 -8.5(3) . . . . ?
O11 Zn3 O13 C24 -94.6(3) . . . . ?
N31 Zn3 O13 C24 106.4(3) . . . . ?
O33 Zn3 O13 C24 51.0(6) . . . . ?
O71 Gd1 O12 C15 130.7(3) . . . . ?
O31 Gd1 O12 C15 -13.1(3) . . . . ?
O11 Gd1 O12 C15 -7.8(3) . . . . ?
O94 Gd1 O12 C15 -138.4(3) . . . . ?
O93 Gd1 O12 C15 -83.2(3) . . . . ?
O51 Gd1 O12 C15 169.1(3) . . . . ?
O32 Gd1 O12 C15 72.2(3) . . . . ?
O52 Gd1 O12 C15 -111.3(3) . . . . ?
O72 Gd1 O12 C15 65.7(3) . . . . ?
N91 Gd1 O12 C15 -110.5(3) . . . . ?
O71 Gd1 O12 C25 -48.0(3) . . . . ?
O31 Gd1 O12 C25 168.2(3) . . . . ?
O11 Gd1 O12 C25 173.6(3) . . . . ?
O94 Gd1 O12 C25 42.9(3) . . . . ?
O93 Gd1 O12 C25 98.1(3) . . . . ?
O51 Gd1 O12 C25 -9.6(3) . . . . ?
O32 Gd1 O12 C25 -106.5(3) . . . . ?
O52 Gd1 O12 C25 70.0(4) . . . . ?
O72 Gd1 O12 C25 -113.0(3) . . . . ?
N91 Gd1 O12 C25 70.9(3) . . . . ?
O71 Gd1 O32 C35 174.8(3) . . . . ?
O31 Gd1 O32 C35 -23.9(3) . . . . ?
O11 Gd1 O32 C35 -67.3(3) . . . . ?
O94 Gd1 O32 C35 94.4(3) . . . . ?
O93 Gd1 O32 C35 12.2(3) . . . . ?
O51 Gd1 O32 C35 114.0(3) . . . . ?
O12 Gd1 O32 C35 -131.8(3) . . . . ?
O52 Gd1 O32 C35 50.5(3) . . . . ?
O72 Gd1 O32 C35 -125.3(3) . . . . ?
N91 Gd1 O32 C35 52.7(4) . . . . ?
O71 Gd1 O32 C45 7.2(4) . . . . ?
O31 Gd1 O32 C45 168.4(4) . . . . ?
O11 Gd1 O32 C45 125.0(3) . . . . ?
O94 Gd1 O32 C45 -73.3(4) . . . . ?
O93 Gd1 O32 C45 -155.5(3) . . . . ?
O51 Gd1 O32 C45 -53.7(3) . . . . ?
O12 Gd1 O32 C45 60.5(4) . . . . ?
O52 Gd1 O32 C45 -117.2(4) . . . . ?
O72 Gd1 O32 C45 67.0(3) . . . . ?
N91 Gd1 O32 C45 -115.0(4) . . . . ?
O71 Zn2 O53 C64 -170.4(3) . . . . ?
N51 Zn2 O53 C64 -8.9(3) . . . . ?
O51 Zn2 O53 C64 -96.7(3) . . . . ?
N71 Zn2 O53 C64 102.2(3) . . . . ?
O73 Zn2 O53 C64 46.9(5) . . . . ?
N51 Zn2 O71 C76 -106.9(4) . . . . ?
O51 Zn2 O71 C76 -159.5(3) . . . . ?
N71 Zn2 O71 C76 41.8(3) . . . . ?
O53 Zn2 O71 C76 -47.1(3) . . . . ?
O73 Zn2 O71 C76 122.5(3) . . . . ?
N51 Zn2 O71 Gd1 68.2(4) . . . . ?
O51 Zn2 O71 Gd1 15.64(13) . . . . ?
N71 Zn2 O71 Gd1 -143.09(15) . . . . ?
O53 Zn2 O71 Gd1 128.02(14) . . . . ?
O73 Zn2 O71 Gd1 -62.42(15) . . . . ?
O31 Gd1 O71 C76 63.8(4) . . . . ?
O11 Gd1 O71 C76 -15.9(3) . . . . ?
O94 Gd1 O71 C76 -128.1(3) . . . . ?
O93 Gd1 O71 C76 -102.5(3) . . . . ?
O51 Gd1 O71 C76 160.7(3) . . . . ?
O12 Gd1 O71 C76 -56.4(3) . . . . ?
O32 Gd1 O71 C76 93.3(3) . . . . ?
O52 Gd1 O71 C76 165.4(3) . . . . ?
O72 Gd1 O71 C76 24.5(3) . . . . ?
N91 Gd1 O71 C76 -116.7(3) . . . . ?
O31 Gd1 O71 Zn2 -111.01(18) . . . . ?
O11 Gd1 O71 Zn2 169.33(12) . . . . ?
O94 Gd1 O71 Zn2 57.15(14) . . . . ?
O93 Gd1 O71 Zn2 82.72(18) . . . . ?
O51 Gd1 O71 Zn2 -14.03(12) . . . . ?
O12 Gd1 O71 Zn2 128.79(16) . . . . ?
O32 Gd1 O71 Zn2 -81.50(14) . . . . ?
O52 Gd1 O71 Zn2 -9.39(19) . . . . ?
O72 Gd1 O71 Zn2 -150.25(18) . . . . ?
N91 Gd1 O71 Zn2 68.57(17) . . . . ?
O71 Gd1 O72 C71 -21.6(3) . . . . ?
O31 Gd1 O72 C71 179.6(3) . . . . ?
O11 Gd1 O72 C71 119.6(3) . . . . ?
O94 Gd1 O72 C71 20.3(3) . . . . ?
O93 Gd1 O72 C71 99.9(3) . . . . ?
O51 Gd1 O72 C71 -62.3(3) . . . . ?
O12 Gd1 O72 C71 54.7(3) . . . . ?
O32 Gd1 O72 C71 -121.3(3) . . . . ?
O52 Gd1 O72 C71 -128.7(3) . . . . ?
N91 Gd1 O72 C71 60.7(4) . . . . ?
O71 Gd1 O72 C85 177.3(4) . . . . ?
O31 Gd1 O72 C85 18.5(3) . . . . ?
O11 Gd1 O72 C85 -41.4(3) . . . . ?
O94 Gd1 O72 C85 -140.7(3) . . . . ?
O93 Gd1 O72 C85 -61.1(4) . . . . ?
O51 Gd1 O72 C85 136.6(3) . . . . ?
O12 Gd1 O72 C85 -106.4(3) . . . . ?
O32 Gd1 O72 C85 77.7(3) . . . . ?
O52 Gd1 O72 C85 70.2(4) . . . . ?
N91 Gd1 O72 C85 -100.4(4) . . . . ?
O71 Gd1 O93 N91 -31.6(3) . . . . ?
O31 Gd1 O93 N91 156.3(3) . . . . ?
O11 Gd1 O93 N91 -140.3(3) . . . . ?
O94 Gd1 O93 N91 1.1(2) . . . . ?
O51 Gd1 O93 N91 41.0(3) . . . . ?
O12 Gd1 O93 N91 -76.2(3) . . . . ?
O32 Gd1 O93 N91 124.9(3) . . . . ?
O52 Gd1 O93 N91 85.3(3) . . . . ?
O72 Gd1 O93 N91 -120.9(3) . . . . ?
O71 Zn2 N51 C57 -69.4(5) . . . . ?
O51 Zn2 N51 C57 -19.1(4) . . . . ?
N71 Zn2 N51 C57 144.2(3) . . . . ?
O53 Zn2 N51 C57 -130.0(4) . . . . ?
O73 Zn2 N51 C57 63.8(4) . . . . ?
O71 Zn2 N51 C58 120.5(4) . . . . ?
O51 Zn2 N51 C58 170.9(3) . . . . ?
N71 Zn2 N51 C58 -25.8(3) . . . . ?
O53 Zn2 N51 C58 60.0(3) . . . . ?
O73 Zn2 N51 C58 -106.3(3) . . . . ?
O71 Zn2 N71 C77 -34.5(3) . . . . ?
N51 Zn2 N71 C77 133.8(3) . . . . ?
O51 Zn2 N71 C77 -85.6(4) . . . . ?
O53 Zn2 N71 C77 52.2(3) . . . . ?
O73 Zn2 N71 C77 -141.5(4) . . . . ?
O71 Zn2 N71 C78 157.7(3) . . . . ?
N51 Zn2 N71 C78 -34.0(4) . . . . ?
O51 Zn2 N71 C78 106.6(4) . . . . ?
O53 Zn2 N71 C78 -115.6(3) . . . . ?
O73 Zn2 N71 C78 50.6(3) . . . . ?
O31 Zn3 N11 C17 -65.2(5) . . . . ?
O11 Zn3 N11 C17 -10.8(4) . . . . ?
N31 Zn3 N11 C17 154.2(3) . . . . ?
O33 Zn3 N11 C17 70.7(4) . . . . ?
O13 Zn3 N11 C17 -123.9(4) . . . . ?
O31 Zn3 N11 C18 118.3(4) . . . . ?
O11 Zn3 N11 C18 172.7(3) . . . . ?
N31 Zn3 N11 C18 -22.3(3) . . . . ?
O33 Zn3 N11 C18 -105.8(3) . . . . ?
O13 Zn3 N11 C18 59.6(3) . . . . ?
O31 Zn3 N31 C37 -30.5(4) . . . . ?
N11 Zn3 N31 C37 133.6(3) . . . . ?
O11 Zn3 N31 C37 -79.7(5) . . . . ?
O33 Zn3 N31 C37 -138.1(4) . . . . ?
O13 Zn3 N31 C37 55.9(4) . . . . ?
O31 Zn3 N31 C38 157.2(3) . . . . ?
N11 Zn3 N31 C38 -38.6(4) . . . . ?
O11 Zn3 N31 C38 108.1(4) . . . . ?
O33 Zn3 N31 C38 49.7(3) . . . . ?
O13 Zn3 N31 C38 -116.3(3) . . . . ?
Gd1 O93 N91 O94 -2.0(4) . . . . ?
Gd1 O93 N91 O92 177.3(4) . . . . ?
Gd1 O94 N91 O93 2.0(4) . . . . ?
Gd1 O94 N91 O92 -177.3(4) . . . . ?
O71 Gd1 N91 O93 155.7(2) . . . . ?
O31 Gd1 N91 O93 -24.6(3) . . . . ?
O11 Gd1 N91 O93 37.0(3) . . . . ?
O94 Gd1 N91 O93 -178.0(4) . . . . ?
O51 Gd1 N91 O93 -142.7(3) . . . . ?
O12 Gd1 N91 O93 95.5(3) . . . . ?
O32 Gd1 N91 O93 -87.3(3) . . . . ?
O52 Gd1 N91 O93 -85.1(3) . . . . ?
O72 Gd1 N91 O93 89.4(3) . . . . ?
O71 Gd1 N91 O94 -26.4(3) . . . . ?
O31 Gd1 N91 O94 153.4(2) . . . . ?
O11 Gd1 N91 O94 -145.1(3) . . . . ?
O93 Gd1 N91 O94 178.0(4) . . . . ?
O51 Gd1 N91 O94 35.2(3) . . . . ?
O12 Gd1 N91 O94 -86.5(3) . . . . ?
O32 Gd1 N91 O94 90.6(3) . . . . ?
O52 Gd1 N91 O94 92.9(3) . . . . ?
O72 Gd1 N91 O94 -92.6(3) . . . . ?
O71 Gd1 N91 O92 50(9) . . . . ?
O31 Gd1 N91 O92 -130(9) . . . . ?
O11 Gd1 N91 O92 -69(9) . . . . ?
O94 Gd1 N91 O92 77(9) . . . . ?
O93 Gd1 N91 O92 -106(9) . . . . ?
O51 Gd1 N91 O92 112(9) . . . . ?
O12 Gd1 N91 O92 -10(9) . . . . ?
O32 Gd1 N91 O92 167(9) . . . . ?
O52 Gd1 N91 O92 169(9) . . . . ?
O72 Gd1 N91 O92 -16(9) . . . . ?
C45 O32 C35 C34 8.8(6) . . . . ?
Gd1 O32 C35 C34 -159.8(3) . . . . ?
C45 O32 C35 C36 -170.2(4) . . . . ?
Gd1 O32 C35 C36 21.1(4) . . . . ?
Zn3 O13 C24 C23 -40.7(5) . . . . ?
C53 C54 C55 O52 178.7(4) . . . . ?
C53 C54 C55 C56 -1.7(7) . . . . ?
C65 O52 C55 C54 5.5(6) . . . . ?
Gd1 O52 C55 C54 175.3(3) . . . . ?
C65 O52 C55 C56 -174.1(4) . . . . ?
Gd1 O52 C55 C56 -4.4(5) . . . . ?
C21 C20 C19 C18 0.4(7) . . . . ?
C85 O72 C71 C72 2.7(6) . . . . ?
Gd1 O72 C71 C72 -160.1(4) . . . . ?
C85 O72 C71 C76 -178.0(4) . . . . ?
Gd1 O72 C71 C76 19.2(5) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
Zn2 O51 C56 C55 158.5(3) . . . . ?
Gd1 O51 C56 C55 5.3(5) . . . . ?
Zn2 O51 C56 C51 -21.0(6) . . . . ?
Gd1 O51 C56 C51 -174.2(3) . . . . ?
C54 C55 C56 O51 -179.9(4) . . . . ?
O52 C55 C56 O51 -0.2(5) . . . . ?
C54 C55 C56 C51 -0.3(6) . . . . ?
O52 C55 C56 C51 179.3(4) . . . . ?
C52 C51 C56 O51 -178.0(4) . . . . ?
C57 C51 C56 O51 2.4(7) . . . . ?
C52 C51 C56 C55 2.5(6) . . . . ?
C57 C51 C56 C55 -177.1(4) . . . . ?
C56 C51 C52 C53 -2.8(6) . . . . ?
C57 C51 C52 C53 176.9(4) . . . . ?
C72 C73 C74 C75 0.2(7) . . . . ?
C76 C75 C74 C73 -0.1(7) . . . . ?
C77 C75 C74 C73 -176.0(4) . . . . ?
C77 N71 C78 C79 -47.3(6) . . . . ?
Zn2 N71 C78 C79 121.0(4) . . . . ?
C77 N71 C78 C83 133.2(4) . . . . ?
Zn2 N71 C78 C83 -58.5(5) . . . . ?
O13 C24 C23 C22 -124.9(4) . . . . ?
O13 C24 C23 C18 58.4(6) . . . . ?
C58 N51 C57 C51 178.3(4) . . . . ?
Zn2 N51 C57 C51 8.7(6) . . . . ?
C52 C51 C57 N51 -175.0(4) . . . . ?
C56 C51 C57 N51 4.6(7) . . . . ?
Zn3 O11 C16 C15 162.4(3) . . . . ?
Gd1 O11 C16 C15 -6.4(5) . . . . ?
Zn3 O11 C16 C11 -17.7(6) . . . . ?
Gd1 O11 C16 C11 173.6(3) . . . . ?
C12 C11 C16 O11 -177.9(4) . . . . ?
C17 C11 C16 O11 5.3(7) . . . . ?
C12 C11 C16 C15 2.1(6) . . . . ?
C17 C11 C16 C15 -174.8(4) . . . . ?
Zn2 O73 C84 C83 -46.6(5) . . . . ?
C61 C60 C59 C58 -0.4(7) . . . . ?
O32 C35 C34 C33 176.6(4) . . . . ?
C36 C35 C34 C33 -4.4(6) . . . . ?
C78 N71 C77 C75 -176.5(4) . . . . ?
Zn2 N71 C77 C75 15.4(6) . . . . ?
C76 C75 C77 N71 11.8(7) . . . . ?
C74 C75 C77 N71 -172.5(4) . . . . ?
C41 C40 C39 C38 0.3(7) . . . . ?
C31 C32 C33 C34 2.3(7) . . . . ?
C35 C34 C33 C32 2.4(7) . . . . ?
O72 C71 C72 C73 179.4(4) . . . . ?
C76 C71 C72 C73 0.2(7) . . . . ?
C74 C73 C72 C71 -0.3(7) . . . . ?
C39 C40 C41 C42 0.5(7) . . . . ?
C83 C82 C81 C80 -2.5(7) . . . . ?
Zn2 O53 C64 C63 -42.2(5) . . . . ?
C62 C63 C64 O53 -119.2(5) . . . . ?
C58 C63 C64 O53 62.9(6) . . . . ?
Zn2 O71 C76 C75 -30.9(6) . . . . ?
Gd1 O71 C76 C75 154.8(3) . . . . ?
Zn2 O71 C76 C71 150.0(3) . . . . ?
Gd1 O71 C76 C71 -24.4(5) . . . . ?
C74 C75 C76 O71 -179.1(4) . . . . ?
C77 C75 C76 O71 -3.5(7) . . . . ?
C74 C75 C76 C71 0.0(6) . . . . ?
C77 C75 C76 C71 175.6(4) . . . . ?
O72 C71 C76 O71 -0.2(6) . . . . ?
C72 C71 C76 O71 179.2(4) . . . . ?
O72 C71 C76 C75 -179.4(4) . . . . ?
C72 C71 C76 C75 0.0(7) . . . . ?
C20 C19 C18 C23 -0.8(7) . . . . ?
C20 C19 C18 N11 -177.3(4) . . . . ?
C22 C23 C18 C19 1.2(6) . . . . ?
C24 C23 C18 C19 178.1(4) . . . . ?
C22 C23 C18 N11 177.9(4) . . . . ?
C24 C23 C18 N11 -5.3(6) . . . . ?
C17 N11 C18 C19 -65.2(6) . . . . ?
Zn3 N11 C18 C19 111.6(4) . . . . ?
C17 N11 C18 C23 118.2(5) . . . . ?
Zn3 N11 C18 C23 -65.1(4) . . . . ?
C83 C78 C79 C80 -3.1(7) . . . . ?
N71 C78 C79 C80 177.5(4) . . . . ?
C40 C41 C42 C43 -0.7(7) . . . . ?
C41 C42 C43 C38 0.2(7) . . . . ?
C41 C42 C43 C44 -174.6(4) . . . . ?
C33 C32 C31 C36 -5.0(6) . . . . ?
C33 C32 C31 C37 178.3(4) . . . . ?
C12 C13 C14 C15 1.6(7) . . . . ?
Zn3 O33 C44 C43 -47.9(5) . . . . ?
C42 C43 C44 O33 -126.9(4) . . . . ?
C38 C43 C44 O33 58.5(6) . . . . ?
C60 C59 C58 C63 1.6(7) . . . . ?
C60 C59 C58 N51 -173.8(4) . . . . ?
C62 C63 C58 C59 -1.6(7) . . . . ?
C64 C63 C58 C59 176.4(4) . . . . ?
C62 C63 C58 N51 174.1(4) . . . . ?
C64 C63 C58 N51 -8.0(6) . . . . ?
C57 N51 C58 C59 -56.4(6) . . . . ?
Zn2 N51 C58 C59 114.2(4) . . . . ?
C57 N51 C58 C63 128.0(5) . . . . ?
Zn2 N51 C58 C63 -61.4(5) . . . . ?
C58 C63 C62 C61 0.4(7) . . . . ?
C64 C63 C62 C61 -177.6(4) . . . . ?
C13 C14 C15 O12 179.9(4) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C25 O12 C15 C14 5.7(6) . . . . ?
Gd1 O12 C15 C14 -173.1(3) . . . . ?
C25 O12 C15 C16 -173.2(4) . . . . ?
Gd1 O12 C15 C16 8.0(5) . . . . ?
O11 C16 C15 C14 179.4(4) . . . . ?
C11 C16 C15 C14 -0.5(6) . . . . ?
O11 C16 C15 O12 -1.6(6) . . . . ?
C11 C16 C15 O12 178.4(4) . . . . ?
C14 C13 C12 C11 0.0(7) . . . . ?
C16 C11 C12 C13 -1.8(6) . . . . ?
C17 C11 C12 C13 175.3(4) . . . . ?
Zn3 O31 C36 C31 -36.0(5) . . . . ?
Gd1 O31 C36 C31 152.7(3) . . . . ?
Zn3 O31 C36 C35 144.5(3) . . . . ?
Gd1 O31 C36 C35 -26.8(5) . . . . ?
C32 C31 C36 O31 -176.4(4) . . . . ?
C37 C31 C36 O31 0.1(7) . . . . ?
C32 C31 C36 C35 3.0(6) . . . . ?
C37 C31 C36 C35 179.6(4) . . . . ?
O32 C35 C36 O31 0.3(5) . . . . ?
C34 C35 C36 O31 -178.9(4) . . . . ?
O32 C35 C36 C31 -179.2(4) . . . . ?
C34 C35 C36 C31 1.6(6) . . . . ?
C78 C79 C80 C81 1.2(7) . . . . ?
C82 C81 C80 C79 1.6(7) . . . . ?
C38 N31 C37 C31 -178.5(4) . . . . ?
Zn3 N31 C37 C31 9.3(6) . . . . ?
C36 C31 C37 N31 14.1(7) . . . . ?
C32 C31 C37 N31 -169.3(4) . . . . ?
C20 C21 C22 C23 0.9(7) . . . . ?
C18 C23 C22 C21 -1.3(7) . . . . ?
C24 C23 C22 C21 -178.1(4) . . . . ?
C59 C60 C61 C62 -0.9(8) . . . . ?
C63 C62 C61 C60 0.8(7) . . . . ?
C51 C52 C53 C54 0.7(7) . . . . ?
C55 C54 C53 C52 1.5(7) . . . . ?
C40 C39 C38 C43 -0.9(7) . . . . ?
C40 C39 C38 N31 178.4(4) . . . . ?
C42 C43 C38 C39 0.6(7) . . . . ?
C44 C43 C38 C39 175.3(4) . . . . ?
C42 C43 C38 N31 -178.7(4) . . . . ?
C44 C43 C38 N31 -4.0(6) . . . . ?
C37 N31 C38 C39 -48.4(6) . . . . ?
Zn3 N31 C38 C39 124.1(4) . . . . ?
C37 N31 C38 C43 130.9(4) . . . . ?
Zn3 N31 C38 C43 -56.6(5) . . . . ?
C81 C82 C83 C78 0.7(7) . . . . ?
C81 C82 C83 C84 -174.7(4) . . . . ?
C79 C78 C83 C82 2.1(7) . . . . ?
N71 C78 C83 C82 -178.5(4) . . . . ?
C79 C78 C83 C84 177.5(4) . . . . ?
N71 C78 C83 C84 -3.1(6) . . . . ?
O73 C84 C83 C82 -128.3(4) . . . . ?
O73 C84 C83 C78 56.4(5) . . . . ?
C18 N11 C17 C11 -179.9(4) . . . . ?
Zn3 N11 C17 C11 3.7(6) . . . . ?
C16 C11 C17 N11 2.5(7) . . . . ?
C12 C11 C17 N11 -174.5(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.117
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 1.000 1.000 294 45 ' '
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 1017183'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_zn2pr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61.25 H61 N7 O22.25 Pr Zn2'
_chemical_formula_weight         1522.82

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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.809(7)
_cell_length_b                   13.227(7)
_cell_length_c                   21.704(10)
_cell_angle_alpha                92.342(4)
_cell_angle_beta                 91.904(6)
_cell_angle_gamma                118.684(7)
_cell_volume                     3217(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6825
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      25.0

_exptl_crystal_description       Needle
_exptl_crystal_colour            'Pale Yellow'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1549
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.8718
_exptl_absorpt_correction_T_max  0.8982
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012) was used for absorption correction.
R(int) was 0.1509 before and 0.1088 after correction. 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43900
_diffrn_reflns_av_R_equivalents  0.1088
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11297
_reflns_number_gt                9576
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b24 (Rigaku, 2012)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 All the non-hydrogen atoms (except the disorded atoms and solvent molecule) were
refined anisotropically.The hydrogen atoms were added in its calculated
geometric position. The hydrogen atoms were refined as a riding model.

  For the better convergence of disordered solvents we have employed
several restraints and constraints such as DFIX, DANG, SIMU etc.

 Hydrogen atoms were not added on the disordered solvent molecules, but the
corresponding number of hydrogens were inlcuded in the sum formula. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1131P)²+23.8412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11297
_refine_ls_number_parameters     848
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2291
_refine_ls_wR_factor_gt          0.2086
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pr1 Pr -0.72468(4) 0.38767(4) 0.738409(19) 0.01555(16) Uani 1 1 d . . .
Zn1 Zn -0.40630(8) 0.52244(8) 0.78726(4) 0.0159(2) Uani 1 1 d . . .
Zn2 Zn -1.04128(8) 0.20907(8) 0.68820(4) 0.0167(2) Uani 1 1 d . . .
N11 N -0.3625(6) 0.5825(6) 0.8796(3) 0.0151(14) Uani 1 1 d . . .
N31 N -0.2568(6) 0.5834(6) 0.7372(3) 0.0193(15) Uani 1 1 d . . .
N51 N -1.1860(6) 0.1249(6) 0.7394(3) 0.0170(14) Uani 1 1 d . . .
N71 N -1.0840(6) 0.2093(6) 0.5940(3) 0.0174(14) Uani 1 1 d . . .
N91 N -0.7342(8) 0.6036(8) 0.7340(4) 0.036(2) Uani 1 1 d . . .
N101 N 0.1017(9) -0.1111(8) 0.6456(4) 0.046(2) Uani 1 1 d . . .
N111 N 0.6979(7) 0.3235(7) 0.9544(3) 0.0261(17) Uani 1 1 d . . .
O11 O -0.5723(5) 0.4137(5) 0.8144(2) 0.0161(11) Uani 1 1 d . . .
O12 O -0.7619(5) 0.2161(5) 0.8117(2) 0.0192(12) Uani 1 1 d . . .
O13 O -0.4009(5) 0.6965(5) 0.7791(2) 0.0192(12) Uani 1 1 d . . .
H13 H -0.4172 0.7168 0.7398 0.023 Uiso 1 1 calc R . .
O31 O -0.5115(5) 0.4827(5) 0.7063(2) 0.0156(11) Uani 1 1 d . . .
O32 O -0.6743(5) 0.4697(5) 0.6263(2) 0.0180(12) Uani 1 1 d . . .
O33 O -0.3600(5) 0.3813(5) 0.8063(3) 0.0196(12) Uani 1 1 d . . .
H33 H -0.4134 0.3144 0.8260 0.023 Uiso 1 1 calc R . .
O51 O -0.9356(5) 0.2843(5) 0.7689(2) 0.0168(12) Uani 1 1 d . . .
O52 O -0.7792(5) 0.4383(5) 0.8483(2) 0.0194(12) Uani 1 1 d . . .
O53 O -1.0809(5) 0.0182(5) 0.6686(3) 0.0230(13) Uani 1 1 d . . .
H53 H -1.0262 0.0033 0.6468 0.028 Uiso 1 1 calc R . .
O71 O -0.8748(5) 0.2546(5) 0.6631(2) 0.0155(11) Uani 1 1 d . . .
O72 O -0.6882(5) 0.2327(5) 0.6740(2) 0.0193(12) Uani 1 1 d . . .
O73 O -1.0581(5) 0.3695(5) 0.6948(3) 0.0220(13) Uani 1 1 d . . .
H73 H -1.0460 0.4093 0.7340 0.026 Uiso 1 1 calc R . .
O91 O -0.8246(5) 0.5101(5) 0.7180(3) 0.0225(13) Uani 1 1 d . . .
O92 O -0.6360(5) 0.6055(5) 0.7518(3) 0.0234(13) Uani 1 1 d . . .
O93 O -0.7363(10) 0.7181(9) 0.7319(5) 0.082(3) Uani 1 1 d . . .
O101 O 0.1926(10) -0.1173(12) 0.6336(7) 0.107(4) Uani 1 1 d . . .
O102 O 0.1023(10) -0.0354(9) 0.6824(5) 0.077(3) Uani 1 1 d . . .
O103 O 0.0034(8) -0.1730(13) 0.6216(5) 0.111(5) Uani 1 1 d . . .
O111 O 0.7017(6) 0.2736(6) 1.0013(3) 0.0357(16) Uani 1 1 d . . .
O112 O 0.6381(6) 0.2637(6) 0.9059(3) 0.0294(14) Uani 1 1 d . . .
O113 O 0.7526(6) 0.4304(5) 0.9529(3) 0.0306(15) Uani 1 1 d . . .
C11 C -0.5111(7) 0.4007(8) 0.9183(4) 0.0184(17) Uani 1 1 d . . .
C12 C -0.5879(7) 0.3578(7) 0.8657(3) 0.0144(16) Uani 1 1 d . . .
C13 C -0.6899(7) 0.2509(7) 0.8665(4) 0.0178(17) Uani 1 1 d . . .
C14 C -0.7163(7) 0.1842(7) 0.9177(4) 0.0210(18) Uani 1 1 d . . .
H14A H -0.7859 0.1109 0.9169 0.025 Uiso 1 1 calc R . .
C15 C -0.6380(8) 0.2278(8) 0.9702(4) 0.0224(18) Uani 1 1 d . . .
H15A H -0.6543 0.1841 1.0057 0.027 Uiso 1 1 calc R . .
C16 C -0.5382(7) 0.3329(7) 0.9706(4) 0.0178(17) Uani 1 1 d . . .
H16A H -0.4857 0.3614 1.0066 0.021 Uiso 1 1 calc R . .
C17 C -0.4067(7) 0.5148(7) 0.9240(4) 0.0164(16) Uani 1 1 d . . .
H17A H -0.3675 0.5420 0.9638 0.020 Uiso 1 1 calc R . .
C18 C -0.2621(7) 0.6959(7) 0.8950(3) 0.0160(16) Uani 1 1 d . . .
C19 C -0.1667(7) 0.7096(8) 0.9323(4) 0.0213(18) Uani 1 1 d . . .
H19A H -0.1640 0.6442 0.9471 0.026 Uiso 1 1 calc R . .
C20 C -0.0739(8) 0.8209(8) 0.9483(4) 0.0235(19) Uani 1 1 d . . .
H20A H -0.0083 0.8315 0.9747 0.028 Uiso 1 1 calc R . .
C21 C -0.0772(8) 0.9167(7) 0.9254(4) 0.0248(19) Uani 1 1 d . . .
H21A H -0.0151 0.9925 0.9370 0.030 Uiso 1 1 calc R . .
C22 C -0.1715(7) 0.9004(7) 0.8858(4) 0.0222(18) Uani 1 1 d . . .
H22A H -0.1715 0.9655 0.8689 0.027 Uiso 1 1 calc R . .
C23 C -0.2665(7) 0.7908(8) 0.8701(4) 0.0205(18) Uani 1 1 d . . .
C24 C -0.3734(7) 0.7762(7) 0.8320(4) 0.0208(18) Uani 1 1 d . . .
H24A H -0.4429 0.7477 0.8579 0.025 Uiso 1 1 calc R . .
H24B H -0.3580 0.8521 0.8179 0.025 Uiso 1 1 calc R . .
C25 C -0.8660(8) 0.1054(7) 0.8076(4) 0.0254(19) Uani 1 1 d . . .
H25A H -0.8434 0.0460 0.8159 0.038 Uiso 1 1 calc R . .
H25B H -0.9049 0.0900 0.7661 0.038 Uiso 1 1 calc R . .
H25C H -0.9212 0.1043 0.8382 0.038 Uiso 1 1 calc R . .
C31 C -0.3511(7) 0.5934(7) 0.6405(4) 0.0183(17) Uani 1 1 d . . .
C32 C -0.4726(7) 0.5337(7) 0.6548(3) 0.0156(16) Uani 1 1 d . . .
C33 C -0.5564(7) 0.5305(7) 0.6097(4) 0.0179(17) Uani 1 1 d . . .
C34 C -0.5251(8) 0.5799(8) 0.5547(4) 0.0235(19) Uani 1 1 d . . .
H34A H -0.5848 0.5760 0.5260 0.028 Uiso 1 1 calc R . .
C35 C -0.4050(8) 0.6367(7) 0.5404(4) 0.0232(19) Uani 1 1 d . . .
H35A H -0.3837 0.6708 0.5020 0.028 Uiso 1 1 calc R . .
C36 C -0.3187(8) 0.6432(7) 0.5816(4) 0.0220(18) Uani 1 1 d . . .
H36A H -0.2376 0.6803 0.5715 0.026 Uiso 1 1 calc R . .
C37 C -0.2508(7) 0.6119(7) 0.6815(4) 0.0195(17) Uani 1 1 d . . .
H37A H -0.1740 0.6485 0.6654 0.023 Uiso 1 1 calc R . .
C38 C -0.1500(7) 0.6083(7) 0.7725(3) 0.0180(17) Uani 1 1 d . . .
C39 C -0.1457(7) 0.5174(7) 0.8020(4) 0.0198(18) Uani 1 1 d . . .
C40 C -0.0490(8) 0.5410(8) 0.8406(4) 0.028(2) Uani 1 1 d . . .
H40A H -0.0458 0.4798 0.8605 0.034 Uiso 1 1 calc R . .
C41 C 0.0450(9) 0.6531(10) 0.8511(4) 0.036(2) Uani 1 1 d . . .
H41A H 0.1107 0.6688 0.8789 0.044 Uiso 1 1 calc R . .
C42 C 0.0414(8) 0.7426(8) 0.8202(4) 0.029(2) Uani 1 1 d . . .
H42A H 0.1068 0.8187 0.8258 0.034 Uiso 1 1 calc R . .
C43 C -0.0556(7) 0.7218(8) 0.7818(4) 0.0226(18) Uani 1 1 d . . .
H43A H -0.0586 0.7831 0.7619 0.027 Uiso 1 1 calc R . .
C44 C -0.2454(8) 0.3962(8) 0.7874(4) 0.0248(19) Uani 1 1 d . . .
H44A H -0.2514 0.3772 0.7424 0.030 Uiso 1 1 calc R . .
H44B H -0.2266 0.3417 0.8087 0.030 Uiso 1 1 calc R . .
C45 C -0.7628(8) 0.4719(8) 0.5841(4) 0.0244(19) Uani 1 1 d . . .
H45A H -0.7416 0.5522 0.5774 0.037 Uiso 1 1 calc R . .
H45B H -0.8411 0.4333 0.6017 0.037 Uiso 1 1 calc R . .
H45C H -0.7658 0.4318 0.5446 0.037 Uiso 1 1 calc R . .
C51 C -1.0935(7) 0.2251(7) 0.8399(4) 0.0168(17) Uani 1 1 d . . .
C52 C -1.1233(8) 0.2378(8) 0.9009(4) 0.0225(18) Uani 1 1 d . . .
H52A H -1.2022 0.1900 0.9126 0.027 Uiso 1 1 calc R . .
C53 C -1.0390(8) 0.3190(8) 0.9439(4) 0.0235(19) Uani 1 1 d . . .
H53A H -1.0606 0.3276 0.9844 0.028 Uiso 1 1 calc R . .
C54 C -0.9242(7) 0.3869(8) 0.9275(4) 0.0210(18) Uani 1 1 d . . .
H54A H -0.8667 0.4424 0.9570 0.025 Uiso 1 1 calc R . .
C55 C -0.8912(7) 0.3757(7) 0.8691(4) 0.0176(17) Uani 1 1 d . . .
C56 C -0.9748(7) 0.2930(7) 0.8237(3) 0.0162(16) Uani 1 1 d . . .
C57 C -1.1897(7) 0.1449(7) 0.7975(4) 0.0177(17) Uani 1 1 d . . .
H57A H -1.2649 0.1018 0.8145 0.021 Uiso 1 1 calc R . .
C58 C -1.2926(7) 0.0402(7) 0.7059(3) 0.0166(16) Uani 1 1 d . . .
C59 C -1.2908(7) -0.0566(7) 0.6788(4) 0.0189(17) Uani 1 1 d . . .
C60 C -1.3935(8) -0.1388(7) 0.6444(4) 0.0220(18) Uani 1 1 d . . .
H60A H -1.3949 -0.2058 0.6259 0.026 Uiso 1 1 calc R . .
C61 C -1.4931(8) -0.1239(8) 0.6368(4) 0.026(2) Uani 1 1 d . . .
H61A H -1.5619 -0.1801 0.6131 0.031 Uiso 1 1 calc R . .
C62 C -1.4918(8) -0.0247(8) 0.6644(4) 0.027(2) Uani 1 1 d . . .
H62A H -1.5602 -0.0146 0.6598 0.033 Uiso 1 1 calc R . .
C63 C -1.3920(8) 0.0569(8) 0.6978(4) 0.026(2) Uani 1 1 d . . .
H63A H -1.3902 0.1246 0.7155 0.031 Uiso 1 1 calc R . .
C64 C -1.1856(7) -0.0759(7) 0.6888(4) 0.0208(18) Uani 1 1 d . . .
H64A H -1.1740 -0.0842 0.7333 0.025 Uiso 1 1 calc R . .
H64B H -1.2008 -0.1482 0.6657 0.025 Uiso 1 1 calc R . .
C65 C -0.6948(7) 0.5318(8) 0.8897(4) 0.0245(19) Uani 1 1 d . . .
H65A H -0.7258 0.5851 0.8994 0.037 Uiso 1 1 calc R . .
H65B H -0.6190 0.5730 0.8700 0.037 Uiso 1 1 calc R . .
H65C H -0.6821 0.5009 0.9278 0.037 Uiso 1 1 calc R . .
C71 C -0.9257(7) 0.1715(7) 0.5580(4) 0.0190(17) Uani 1 1 d . . .
C72 C -0.8928(8) 0.1262(8) 0.5078(4) 0.0260(19) Uani 1 1 d . . .
H72A H -0.9382 0.1068 0.4695 0.031 Uiso 1 1 calc R . .
C73 C -0.7952(8) 0.1094(7) 0.5132(4) 0.0239(19) Uani 1 1 d . . .
H73A H -0.7751 0.0766 0.4789 0.029 Uiso 1 1 calc R . .
C74 C -0.7246(7) 0.1399(7) 0.5690(4) 0.0210(18) Uani 1 1 d . . .
H74A H -0.6585 0.1261 0.5728 0.025 Uiso 1 1 calc R . .
C75 C -0.7525(7) 0.1900(7) 0.6178(4) 0.0183(17) Uani 1 1 d . . .
C76 C -0.8530(7) 0.2066(7) 0.6135(4) 0.0186(17) Uani 1 1 d . . .
C77 C -1.0328(7) 0.1842(7) 0.5505(4) 0.0207(18) Uani 1 1 d . . .
H77A H -1.0677 0.1728 0.5098 0.025 Uiso 1 1 calc R . .
C78 C -1.1873(7) 0.2207(8) 0.5774(4) 0.0212(18) Uani 1 1 d . . .
C79 C -1.1902(8) 0.3186(8) 0.6037(4) 0.0232(19) Uani 1 1 d . . .
C80 C -1.2902(8) 0.3313(8) 0.5874(4) 0.027(2) Uani 1 1 d . . .
H80A H -1.2945 0.3966 0.6042 0.032 Uiso 1 1 calc R . .
C81 C -1.3821(8) 0.2521(9) 0.5480(5) 0.033(2) Uani 1 1 d . . .
H81A H -1.4487 0.2627 0.5378 0.040 Uiso 1 1 calc R . .
C82 C -1.3766(8) 0.1563(9) 0.5233(4) 0.033(2) Uani 1 1 d . . .
H82A H -1.4394 0.1015 0.4958 0.040 Uiso 1 1 calc R . .
C83 C -1.2791(9) 0.1402(9) 0.5388(4) 0.033(2) Uani 1 1 d . . .
H83A H -1.2765 0.0737 0.5227 0.039 Uiso 1 1 calc R . .
C84 C -1.0866(8) 0.4138(8) 0.6418(4) 0.026(2) Uani 1 1 d . . .
H84A H -1.0164 0.4493 0.6164 0.031 Uiso 1 1 calc R . .
H84B H -1.1070 0.4744 0.6550 0.031 Uiso 1 1 calc R . .
C85 C -0.5936(9) 0.2066(10) 0.6862(5) 0.037(2) Uani 1 1 d . . .
H85A H -0.6250 0.1228 0.6819 0.055 Uiso 1 1 calc R . .
H85B H -0.5591 0.2354 0.7284 0.055 Uiso 1 1 calc R . .
H85C H -0.5320 0.2438 0.6568 0.055 Uiso 1 1 calc R . .
O1S O 0.0110(14) 0.3670(19) 0.4464(10) 0.082(6) Uiso 0.50 1 d PDU . .
C1S C -0.1030(15) 0.342(2) 0.4368(11) 0.049(5) Uiso 0.50 1 d PDU . .
O2S O 0.5954(17) 0.982(2) 0.1703(10) 0.092(6) Uiso 0.50 1 d PDU A 1
C2S C 0.6919(18) 1.033(2) 0.1372(10) 0.053(6) Uiso 0.50 1 d PDU A 1
O2A O 0.510(2) 1.009(2) 0.1533(11) 0.034(6) Uiso 0.25 1 d PDU B 2
C2A C 0.431(4) 1.016(5) 0.114(2) 0.058(11) Uiso 0.25 1 d PDU B 2


_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
Pr1 O11 2.397(5) . ?
Pr1 O71 2.403(5) . ?
Pr1 O51 2.501(6) . ?
Pr1 O31 2.535(6) . ?
Pr1 O92 2.538(6) . ?
Pr1 O91 2.544(6) . ?
Pr1 O52 2.656(5) . ?
Pr1 O72 2.665(6) . ?
Pr1 O32 2.675(5) . ?
Pr1 O12 2.686(5) . ?
Pr1 N91 2.922(9) . ?
Zn1 O11 2.038(5) . ?
Zn1 N31 2.056(7) . ?
Zn1 O31 2.066(5) . ?
Zn1 N11 2.080(6) . ?
Zn1 O33 2.263(5) . ?
Zn1 O13 2.284(6) . ?
Zn2 O71 2.019(5) . ?
Zn2 N51 2.041(7) . ?
Zn2 O51 2.072(5) . ?
Zn2 N71 2.100(6) . ?
Zn2 O73 2.233(6) . ?
Zn2 O53 2.341(6) . ?
N11 C17 1.292(10) . ?
N11 C18 1.447(10) . ?
N31 C37 1.275(10) . ?
N31 C38 1.430(10) . ?
N51 C57 1.285(10) . ?
N51 C58 1.431(10) . ?
N71 C77 1.287(11) . ?
N71 C78 1.437(10) . ?
N91 O91 1.247(10) . ?
N91 O92 1.292(10) . ?
N91 O93 1.530(12) . ?
N101 O103 1.207(13) . ?
N101 O101 1.242(13) . ?
N101 O102 1.251(13) . ?
N111 O113 1.243(10) . ?
N111 O111 1.246(9) . ?
N111 O112 1.273(9) . ?
O11 C12 1.329(9) . ?
O12 C13 1.397(9) . ?
O12 C25 1.428(10) . ?
O13 C24 1.440(10) . ?
O13 H13 0.9500 . ?
O31 C32 1.314(9) . ?
O32 C33 1.397(10) . ?
O32 C45 1.447(9) . ?
O33 C44 1.459(10) . ?
O33 H33 0.9500 . ?
O51 C56 1.328(9) . ?
O52 C55 1.372(10) . ?
O52 C65 1.437(10) . ?
O53 C64 1.422(10) . ?
O53 H53 0.9500 . ?
O71 C76 1.332(9) . ?
O72 C75 1.385(10) . ?
O72 C85 1.430(10) . ?
O73 C84 1.427(10) . ?
O73 H73 0.9500 . ?
C11 C12 1.389(11) . ?
C11 C16 1.424(11) . ?
C11 C17 1.456(12) . ?
C12 C13 1.392(11) . ?
C13 C14 1.395(11) . ?
C14 C15 1.397(12) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(12) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.376(11) . ?
C18 C23 1.411(11) . ?
C19 C20 1.397(12) . ?
C19 H19A 0.9500 . ?
C20 C21 1.399(12) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.501(11) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 C32 1.420(11) . ?
C31 C36 1.442(11) . ?
C31 C37 1.451(11) . ?
C32 C33 1.414(11) . ?
C33 C34 1.361(12) . ?
C34 C35 1.403(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(12) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C43 1.404(12) . ?
C38 C39 1.408(11) . ?
C39 C40 1.368(12) . ?
C39 C44 1.506(12) . ?
C40 C41 1.393(14) . ?
C40 H40A 0.9500 . ?
C41 C42 1.403(14) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(12) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C51 C56 1.413(11) . ?
C51 C52 1.415(11) . ?
C51 C57 1.443(12) . ?
C52 C53 1.389(12) . ?
C52 H52A 0.9500 . ?
C53 C54 1.375(12) . ?
C53 H53A 0.9500 . ?
C54 C55 1.373(11) . ?
C54 H54A 0.9500 . ?
C55 C56 1.425(11) . ?
C57 H57A 0.9500 . ?
C58 C59 1.396(11) . ?
C58 C63 1.400(12) . ?
C59 C60 1.403(12) . ?
C59 C64 1.498(11) . ?
C60 C61 1.387(12) . ?
C60 H60A 0.9500 . ?
C61 C62 1.413(13) . ?
C61 H61A 0.9500 . ?
C62 C63 1.369(13) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C71 C72 1.394(12) . ?
C71 C76 1.415(11) . ?
C71 C77 1.463(11) . ?
C72 C73 1.373(12) . ?
C72 H72A 0.9500 . ?
C73 C74 1.408(12) . ?
C73 H73A 0.9500 . ?
C74 C75 1.372(11) . ?
C74 H74A 0.9500 . ?
C75 C76 1.407(11) . ?
C77 H77A 0.9500 . ?
C78 C83 1.371(12) . ?
C78 C79 1.411(12) . ?
C79 C80 1.406(12) . ?
C79 C84 1.506(13) . ?
C80 C81 1.375(13) . ?
C80 H80A 0.9500 . ?
C81 C82 1.389(14) . ?
C81 H81A 0.9500 . ?
C82 C83 1.397(13) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O1S C1S 1.3403(13) . ?
O2S C2S 1.3401(12) . ?
O2A C2A 1.3399(12) . ?

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
O11 Pr1 O71 145.33(18) . . ?
O11 Pr1 O51 117.21(18) . . ?
O71 Pr1 O51 61.91(18) . . ?
O11 Pr1 O31 62.49(17) . . ?
O71 Pr1 O31 116.53(17) . . ?
O51 Pr1 O31 177.15(17) . . ?
O11 Pr1 O92 85.06(18) . . ?
O71 Pr1 O92 128.76(18) . . ?
O51 Pr1 O92 112.15(18) . . ?
O31 Pr1 O92 70.69(18) . . ?
O11 Pr1 O91 130.80(18) . . ?
O71 Pr1 O91 83.15(18) . . ?
O51 Pr1 O91 70.41(19) . . ?
O31 Pr1 O91 112.05(18) . . ?
O92 Pr1 O91 51.36(18) . . ?
O11 Pr1 O52 70.82(17) . . ?
O71 Pr1 O52 121.91(18) . . ?
O51 Pr1 O52 60.16(17) . . ?
O31 Pr1 O52 121.53(17) . . ?
O92 Pr1 O52 72.20(18) . . ?
O91 Pr1 O52 74.35(18) . . ?
O11 Pr1 O72 90.28(17) . . ?
O71 Pr1 O72 60.09(17) . . ?
O51 Pr1 O72 106.52(18) . . ?
O31 Pr1 O72 70.75(17) . . ?
O92 Pr1 O72 138.59(18) . . ?
O91 Pr1 O72 136.52(17) . . ?
O52 Pr1 O72 143.66(18) . . ?
O11 Pr1 O32 122.20(17) . . ?
O71 Pr1 O32 70.48(17) . . ?
O51 Pr1 O32 120.57(16) . . ?
O31 Pr1 O32 59.89(16) . . ?
O92 Pr1 O32 72.65(18) . . ?
O91 Pr1 O32 70.59(18) . . ?
O52 Pr1 O32 140.90(18) . . ?
O72 Pr1 O32 75.43(17) . . ?
O11 Pr1 O12 60.50(17) . . ?
O71 Pr1 O12 91.32(18) . . ?
O51 Pr1 O12 68.25(17) . . ?
O31 Pr1 O12 109.77(16) . . ?
O92 Pr1 O12 136.37(18) . . ?
O91 Pr1 O12 135.59(18) . . ?
O52 Pr1 O12 71.62(18) . . ?
O72 Pr1 O12 72.07(17) . . ?
O32 Pr1 O12 147.44(17) . . ?
O11 Pr1 N91 108.7(2) . . ?
O71 Pr1 N91 106.0(2) . . ?
O51 Pr1 N91 90.8(2) . . ?
O31 Pr1 N91 92.0(2) . . ?
O92 Pr1 N91 26.2(2) . . ?
O91 Pr1 N91 25.2(2) . . ?
O52 Pr1 N91 71.2(2) . . ?
O72 Pr1 N91 145.1(2) . . ?
O32 Pr1 N91 69.7(2) . . ?
O12 Pr1 N91 142.7(2) . . ?
O11 Zn1 N31 159.5(3) . . ?
O11 Zn1 O31 77.2(2) . . ?
N31 Zn1 O31 89.9(2) . . ?
O11 Zn1 N11 86.3(2) . . ?
N31 Zn1 N11 111.2(3) . . ?
O31 Zn1 N11 152.6(2) . . ?
O11 Zn1 O33 86.8(2) . . ?
N31 Zn1 O33 83.0(2) . . ?
O31 Zn1 O33 111.0(2) . . ?
N11 Zn1 O33 89.4(2) . . ?
O11 Zn1 O13 105.5(2) . . ?
N31 Zn1 O13 88.0(2) . . ?
O31 Zn1 O13 81.8(2) . . ?
N11 Zn1 O13 81.8(2) . . ?
O33 Zn1 O13 164.2(2) . . ?
O71 Zn2 N51 154.4(2) . . ?
O71 Zn2 O51 76.2(2) . . ?
N51 Zn2 O51 89.6(2) . . ?
O71 Zn2 N71 86.1(2) . . ?
N51 Zn2 N71 114.1(3) . . ?
O51 Zn2 N71 152.3(3) . . ?
O71 Zn2 O73 107.3(2) . . ?
N51 Zn2 O73 91.3(2) . . ?
O51 Zn2 O73 82.0(2) . . ?
N71 Zn2 O73 83.2(2) . . ?
O71 Zn2 O53 86.0(2) . . ?
N51 Zn2 O53 79.8(2) . . ?
O51 Zn2 O53 112.0(2) . . ?
N71 Zn2 O53 87.4(2) . . ?
O73 Zn2 O53 163.1(2) . . ?
C17 N11 C18 117.7(6) . . ?
C17 N11 Zn1 121.9(5) . . ?
C18 N11 Zn1 119.1(5) . . ?
C37 N31 C38 119.6(7) . . ?
C37 N31 Zn1 125.6(6) . . ?
C38 N31 Zn1 114.3(5) . . ?
C57 N51 C58 118.6(7) . . ?
C57 N51 Zn2 125.7(6) . . ?
C58 N51 Zn2 115.7(5) . . ?
C77 N71 C78 118.1(7) . . ?
C77 N71 Zn2 123.2(5) . . ?
C78 N71 Zn2 118.0(5) . . ?
O91 N91 O92 120.3(8) . . ?
O91 N91 O93 121.0(8) . . ?
O92 N91 O93 118.7(8) . . ?
O91 N91 Pr1 60.2(4) . . ?
O92 N91 Pr1 60.1(4) . . ?
O93 N91 Pr1 178.8(7) . . ?
O103 N101 O101 124.8(13) . . ?
O103 N101 O102 111.6(12) . . ?
O101 N101 O102 123.5(12) . . ?
O113 N111 O111 122.3(8) . . ?
O113 N111 O112 118.3(7) . . ?
O111 N111 O112 119.4(8) . . ?
C12 O11 Zn1 121.6(5) . . ?
C12 O11 Pr1 126.4(5) . . ?
Zn1 O11 Pr1 111.7(2) . . ?
C13 O12 C25 118.0(6) . . ?
C13 O12 Pr1 114.7(5) . . ?
C25 O12 Pr1 124.8(4) . . ?
C24 O13 Zn1 121.6(4) . . ?
C24 O13 H13 119.2 . . ?
Zn1 O13 H13 119.2 . . ?
C32 O31 Zn1 123.6(5) . . ?
C32 O31 Pr1 126.7(5) . . ?
Zn1 O31 Pr1 105.6(2) . . ?
C33 O32 C45 115.7(6) . . ?
C33 O32 Pr1 120.9(4) . . ?
C45 O32 Pr1 122.6(5) . . ?
C44 O33 Zn1 117.9(5) . . ?
C44 O33 H33 121.1 . . ?
Zn1 O33 H33 121.1 . . ?
C56 O51 Zn2 125.6(5) . . ?
C56 O51 Pr1 126.7(5) . . ?
Zn2 O51 Pr1 106.6(2) . . ?
C55 O52 C65 115.7(6) . . ?
C55 O52 Pr1 121.5(5) . . ?
C65 O52 Pr1 122.9(5) . . ?
C64 O53 Zn2 121.1(5) . . ?
C64 O53 H53 119.5 . . ?
Zn2 O53 H53 119.5 . . ?
C76 O71 Zn2 123.0(5) . . ?
C76 O71 Pr1 124.5(5) . . ?
Zn2 O71 Pr1 112.2(2) . . ?
C75 O72 C85 116.7(6) . . ?
C75 O72 Pr1 116.4(4) . . ?
C85 O72 Pr1 125.8(5) . . ?
C84 O73 Zn2 121.8(5) . . ?
C84 O73 H73 119.1 . . ?
Zn2 O73 H73 119.1 . . ?
N91 O91 Pr1 94.6(5) . . ?
N91 O92 Pr1 93.7(5) . . ?
C12 C11 C16 118.9(8) . . ?
C12 C11 C17 123.2(7) . . ?
C16 C11 C17 117.8(7) . . ?
O11 C12 C11 124.2(7) . . ?
O11 C12 C13 117.0(7) . . ?
C11 C12 C13 118.7(7) . . ?
C12 C13 C14 122.4(7) . . ?
C12 C13 O12 114.3(7) . . ?
C14 C13 O12 123.3(7) . . ?
C13 C14 C15 118.3(8) . . ?
C13 C14 H14A 120.8 . . ?
C15 C14 H14A 120.8 . . ?
C16 C15 C14 120.3(8) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C11 121.3(8) . . ?
C15 C16 H16A 119.3 . . ?
C11 C16 H16A 119.3 . . ?
N11 C17 C11 125.8(7) . . ?
N11 C17 H17A 117.1 . . ?
C11 C17 H17A 117.1 . . ?
C19 C18 C23 121.9(8) . . ?
C19 C18 N11 120.9(7) . . ?
C23 C18 N11 117.2(7) . . ?
C18 C19 C20 119.1(8) . . ?
C18 C19 H19A 120.4 . . ?
C20 C19 H19A 120.4 . . ?
C19 C20 C21 120.2(8) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.6(8) . . ?
C22 C21 H21A 120.2 . . ?
C20 C21 H21A 120.2 . . ?
C21 C22 C23 121.6(8) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 117.6(7) . . ?
C22 C23 C24 120.5(8) . . ?
C18 C23 C24 121.7(8) . . ?
O13 C24 C23 111.8(7) . . ?
O13 C24 H24A 109.2 . . ?
C23 C24 H24A 109.2 . . ?
O13 C24 H24B 109.2 . . ?
C23 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C31 C36 120.4(7) . . ?
C32 C31 C37 125.2(7) . . ?
C36 C31 C37 114.5(7) . . ?
O31 C32 C33 118.6(7) . . ?
O31 C32 C31 125.1(7) . . ?
C33 C32 C31 116.3(7) . . ?
C34 C33 O32 123.4(7) . . ?
C34 C33 C32 123.1(8) . . ?
O32 C33 C32 113.5(7) . . ?
C33 C34 C35 120.2(8) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 120.3(8) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C31 119.8(8) . . ?
C35 C36 H36A 120.1 . . ?
C31 C36 H36A 120.1 . . ?
N31 C37 C31 125.7(8) . . ?
N31 C37 H37A 117.2 . . ?
C31 C37 H37A 117.2 . . ?
C43 C38 C39 120.6(7) . . ?
C43 C38 N31 121.1(8) . . ?
C39 C38 N31 118.1(7) . . ?
C40 C39 C38 119.2(8) . . ?
C40 C39 C44 122.1(8) . . ?
C38 C39 C44 118.6(7) . . ?
C39 C40 C41 121.2(9) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C40 C41 C42 119.1(9) . . ?
C40 C41 H41A 120.4 . . ?
C42 C41 H41A 120.4 . . ?
C43 C42 C41 121.0(9) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C38 118.8(8) . . ?
C42 C43 H43A 120.6 . . ?
C38 C43 H43A 120.6 . . ?
O33 C44 C39 112.4(7) . . ?
O33 C44 H44A 109.1 . . ?
C39 C44 H44A 109.1 . . ?
O33 C44 H44B 109.1 . . ?
C39 C44 H44B 109.1 . . ?
H44A C44 H44B 107.9 . . ?
O32 C45 H45A 109.5 . . ?
O32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C56 C51 C52 119.1(7) . . ?
C56 C51 C57 124.2(7) . . ?
C52 C51 C57 116.7(7) . . ?
C53 C52 C51 121.0(8) . . ?
C53 C52 H52A 119.5 . . ?
C51 C52 H52A 119.5 . . ?
C54 C53 C52 119.7(8) . . ?
C54 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C55 C54 C53 121.0(8) . . ?
C55 C54 H54A 119.5 . . ?
C53 C54 H54A 119.5 . . ?
O52 C55 C54 125.6(8) . . ?
O52 C55 C56 113.3(7) . . ?
C54 C55 C56 121.1(8) . . ?
O51 C56 C51 124.2(7) . . ?
O51 C56 C55 117.8(7) . . ?
C51 C56 C55 118.0(7) . . ?
N51 C57 C51 127.8(8) . . ?
N51 C57 H57A 116.1 . . ?
C51 C57 H57A 116.1 . . ?
C59 C58 C63 121.5(8) . . ?
C59 C58 N51 117.2(7) . . ?
C63 C58 N51 121.2(7) . . ?
C58 C59 C60 117.8(7) . . ?
C58 C59 C64 121.5(7) . . ?
C60 C59 C64 120.6(7) . . ?
C61 C60 C59 121.1(8) . . ?
C61 C60 H60A 119.4 . . ?
C59 C60 H60A 119.4 . . ?
C60 C61 C62 119.7(8) . . ?
C60 C61 H61A 120.2 . . ?
C62 C61 H61A 120.2 . . ?
C63 C62 C61 120.0(8) . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C58 119.8(8) . . ?
C62 C63 H63A 120.1 . . ?
C58 C63 H63A 120.1 . . ?
O53 C64 C59 110.6(7) . . ?
O53 C64 H64A 109.5 . . ?
C59 C64 H64A 109.5 . . ?
O53 C64 H64B 109.5 . . ?
C59 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
O52 C65 H65A 109.5 . . ?
O52 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
O52 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C72 C71 C76 119.0(7) . . ?
C72 C71 C77 118.6(7) . . ?
C76 C71 C77 122.4(7) . . ?
C73 C72 C71 120.6(8) . . ?
C73 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C72 C73 C74 120.9(8) . . ?
C72 C73 H73A 119.6 . . ?
C74 C73 H73A 119.6 . . ?
C75 C74 C73 119.1(7) . . ?
C75 C74 H74A 120.4 . . ?
C73 C74 H74A 120.4 . . ?
C74 C75 O72 126.7(7) . . ?
C74 C75 C76 120.9(7) . . ?
O72 C75 C76 112.4(7) . . ?
O71 C76 C75 117.3(7) . . ?
O71 C76 C71 123.4(7) . . ?
C75 C76 C71 119.3(7) . . ?
N71 C77 C71 126.1(7) . . ?
N71 C77 H77A 117.0 . . ?
C71 C77 H77A 117.0 . . ?
C83 C78 C79 121.5(8) . . ?
C83 C78 N71 122.0(8) . . ?
C79 C78 N71 116.5(7) . . ?
C80 C79 C78 117.0(8) . . ?
C80 C79 C84 119.7(8) . . ?
C78 C79 C84 122.9(7) . . ?
C81 C80 C79 122.0(9) . . ?
C81 C80 H80A 119.0 . . ?
C79 C80 H80A 119.0 . . ?
C80 C81 C82 119.4(8) . . ?
C80 C81 H81A 120.3 . . ?
C82 C81 H81A 120.3 . . ?
C81 C82 C83 120.2(9) . . ?
C81 C82 H82A 119.9 . . ?
C83 C82 H82A 119.9 . . ?
C78 C83 C82 119.8(9) . . ?
C78 C83 H83A 120.1 . . ?
C82 C83 H83A 120.1 . . ?
O73 C84 C79 110.4(7) . . ?
O73 C84 H84A 109.6 . . ?
C79 C84 H84A 109.6 . . ?
O73 C84 H84B 109.6 . . ?
C79 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
O72 C85 H85A 109.5 . . ?
O72 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O72 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?

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
O11 Zn1 N11 C17 35.2(6) . . . . ?
N31 Zn1 N11 C17 -133.8(6) . . . . ?
O31 Zn1 N11 C17 87.9(8) . . . . ?
O33 Zn1 N11 C17 -51.6(6) . . . . ?
O13 Zn1 N11 C17 141.5(6) . . . . ?
O11 Zn1 N11 C18 -158.1(5) . . . . ?
N31 Zn1 N11 C18 32.8(6) . . . . ?
O31 Zn1 N11 C18 -105.4(7) . . . . ?
O33 Zn1 N11 C18 115.1(5) . . . . ?
O13 Zn1 N11 C18 -51.8(5) . . . . ?
O11 Zn1 N31 C37 68.7(10) . . . . ?
O31 Zn1 N31 C37 18.2(7) . . . . ?
N11 Zn1 N31 C37 -144.0(7) . . . . ?
O33 Zn1 N31 C37 129.4(7) . . . . ?
O13 Zn1 N31 C37 -63.6(7) . . . . ?
O11 Zn1 N31 C38 -119.8(7) . . . . ?
O31 Zn1 N31 C38 -170.3(6) . . . . ?
N11 Zn1 N31 C38 27.5(6) . . . . ?
O33 Zn1 N31 C38 -59.1(6) . . . . ?
O13 Zn1 N31 C38 107.9(6) . . . . ?
O71 Zn2 N51 C57 66.5(9) . . . . ?
O51 Zn2 N51 C57 11.1(7) . . . . ?
N71 Zn2 N51 C57 -154.0(6) . . . . ?
O73 Zn2 N51 C57 -70.8(7) . . . . ?
O53 Zn2 N51 C57 123.6(7) . . . . ?
O71 Zn2 N51 C58 -116.3(6) . . . . ?
O51 Zn2 N51 C58 -171.7(5) . . . . ?
N71 Zn2 N51 C58 23.2(6) . . . . ?
O73 Zn2 N51 C58 106.4(5) . . . . ?
O53 Zn2 N51 C58 -59.2(5) . . . . ?
O71 Zn2 N71 C77 30.9(7) . . . . ?
N51 Zn2 N71 C77 -132.8(7) . . . . ?
O51 Zn2 N71 C77 80.7(9) . . . . ?
O73 Zn2 N71 C77 138.8(7) . . . . ?
O53 Zn2 N71 C77 -55.2(7) . . . . ?
O71 Zn2 N71 C78 -158.9(6) . . . . ?
N51 Zn2 N71 C78 37.4(7) . . . . ?
O51 Zn2 N71 C78 -109.1(7) . . . . ?
O73 Zn2 N71 C78 -51.0(6) . . . . ?
O53 Zn2 N71 C78 115.0(6) . . . . ?
O11 Pr1 N91 O91 -154.3(4) . . . . ?
O71 Pr1 N91 O91 25.8(5) . . . . ?
O51 Pr1 N91 O91 -35.1(5) . . . . ?
O31 Pr1 N91 O91 144.1(5) . . . . ?
O92 Pr1 N91 O91 179.2(8) . . . . ?
O52 Pr1 N91 O91 -93.1(5) . . . . ?
O72 Pr1 N91 O91 86.0(6) . . . . ?
O32 Pr1 N91 O91 87.4(5) . . . . ?
O12 Pr1 N91 O91 -88.7(6) . . . . ?
O11 Pr1 N91 O92 26.5(5) . . . . ?
O71 Pr1 N91 O92 -153.4(4) . . . . ?
O51 Pr1 N91 O92 145.7(5) . . . . ?
O31 Pr1 N91 O92 -35.0(5) . . . . ?
O91 Pr1 N91 O92 -179.2(8) . . . . ?
O52 Pr1 N91 O92 87.7(5) . . . . ?
O72 Pr1 N91 O92 -93.2(5) . . . . ?
O32 Pr1 N91 O92 -91.8(5) . . . . ?
O12 Pr1 N91 O92 92.1(5) . . . . ?
O11 Pr1 N91 O93 35(30) . . . . ?
O71 Pr1 N91 O93 -145(30) . . . . ?
O51 Pr1 N91 O93 155(30) . . . . ?
O31 Pr1 N91 O93 -26(30) . . . . ?
O92 Pr1 N91 O93 9(30) . . . . ?
O91 Pr1 N91 O93 -170(100) . . . . ?
O52 Pr1 N91 O93 97(30) . . . . ?
O72 Pr1 N91 O93 -84(30) . . . . ?
O32 Pr1 N91 O93 -83(30) . . . . ?
O12 Pr1 N91 O93 101(30) . . . . ?
N31 Zn1 O11 C12 107.2(8) . . . . ?
O31 Zn1 O11 C12 159.4(6) . . . . ?
N11 Zn1 O11 C12 -42.6(6) . . . . ?
O33 Zn1 O11 C12 47.0(6) . . . . ?
O13 Zn1 O11 C12 -123.0(5) . . . . ?
N31 Zn1 O11 Pr1 -66.8(7) . . . . ?
O31 Zn1 O11 Pr1 -14.6(2) . . . . ?
N11 Zn1 O11 Pr1 143.4(3) . . . . ?
O33 Zn1 O11 Pr1 -127.0(2) . . . . ?
O13 Zn1 O11 Pr1 63.0(3) . . . . ?
O71 Pr1 O11 C12 -63.0(7) . . . . ?
O51 Pr1 O11 C12 16.2(6) . . . . ?
O31 Pr1 O11 C12 -160.6(6) . . . . ?
O92 Pr1 O11 C12 128.6(6) . . . . ?
O91 Pr1 O11 C12 103.1(6) . . . . ?
O52 Pr1 O11 C12 55.8(6) . . . . ?
O72 Pr1 O11 C12 -92.6(6) . . . . ?
O32 Pr1 O11 C12 -165.5(5) . . . . ?
O12 Pr1 O11 C12 -23.5(5) . . . . ?
N91 Pr1 O11 C12 117.2(6) . . . . ?
O71 Pr1 O11 Zn1 110.6(3) . . . . ?
O51 Pr1 O11 Zn1 -170.2(2) . . . . ?
O31 Pr1 O11 Zn1 13.0(2) . . . . ?
O92 Pr1 O11 Zn1 -57.8(3) . . . . ?
O91 Pr1 O11 Zn1 -83.3(3) . . . . ?
O52 Pr1 O11 Zn1 -130.6(3) . . . . ?
O72 Pr1 O11 Zn1 81.0(3) . . . . ?
O32 Pr1 O11 Zn1 8.1(3) . . . . ?
O12 Pr1 O11 Zn1 150.1(3) . . . . ?
N91 Pr1 O11 Zn1 -69.2(3) . . . . ?
O11 Pr1 O12 C13 21.0(4) . . . . ?
O71 Pr1 O12 C13 179.7(5) . . . . ?
O51 Pr1 O12 C13 -121.3(5) . . . . ?
O31 Pr1 O12 C13 60.9(5) . . . . ?
O92 Pr1 O12 C13 -21.5(6) . . . . ?
O91 Pr1 O12 C13 -98.7(5) . . . . ?
O52 Pr1 O12 C13 -56.9(5) . . . . ?
O72 Pr1 O12 C13 121.9(5) . . . . ?
O32 Pr1 O12 C13 125.5(5) . . . . ?
N91 Pr1 O12 C13 -61.3(6) . . . . ?
O11 Pr1 O12 C25 -177.3(7) . . . . ?
O71 Pr1 O12 C25 -18.5(6) . . . . ?
O51 Pr1 O12 C25 40.4(6) . . . . ?
O31 Pr1 O12 C25 -137.4(6) . . . . ?
O92 Pr1 O12 C25 140.2(6) . . . . ?
O91 Pr1 O12 C25 63.0(7) . . . . ?
O52 Pr1 O12 C25 104.8(6) . . . . ?
O72 Pr1 O12 C25 -76.4(6) . . . . ?
O32 Pr1 O12 C25 -72.7(7) . . . . ?
N91 Pr1 O12 C25 100.4(7) . . . . ?
O11 Zn1 O13 C24 83.9(5) . . . . ?
N31 Zn1 O13 C24 -111.8(6) . . . . ?
O31 Zn1 O13 C24 158.1(6) . . . . ?
N11 Zn1 O13 C24 0.0(5) . . . . ?
O33 Zn1 O13 C24 -56.5(10) . . . . ?
O11 Zn1 O31 C32 171.9(6) . . . . ?
N31 Zn1 O31 C32 -24.2(6) . . . . ?
N11 Zn1 O31 C32 117.4(7) . . . . ?
O33 Zn1 O31 C32 -106.7(6) . . . . ?
O13 Zn1 O31 C32 63.8(6) . . . . ?
O11 Zn1 O31 Pr1 13.2(2) . . . . ?
N31 Zn1 O31 Pr1 177.2(2) . . . . ?
N11 Zn1 O31 Pr1 -41.3(6) . . . . ?
O33 Zn1 O31 Pr1 94.7(2) . . . . ?
O13 Zn1 O31 Pr1 -94.8(2) . . . . ?
O11 Pr1 O31 C32 -170.1(6) . . . . ?
O71 Pr1 O31 C32 48.9(6) . . . . ?
O51 Pr1 O31 C32 105(3) . . . . ?
O92 Pr1 O31 C32 -75.6(6) . . . . ?
O91 Pr1 O31 C32 -44.4(6) . . . . ?
O52 Pr1 O31 C32 -129.1(6) . . . . ?
O72 Pr1 O31 C32 89.1(6) . . . . ?
O32 Pr1 O31 C32 5.1(5) . . . . ?
O12 Pr1 O31 C32 150.9(6) . . . . ?
N91 Pr1 O31 C32 -60.0(6) . . . . ?
O11 Pr1 O31 Zn1 -12.37(19) . . . . ?
O71 Pr1 O31 Zn1 -153.3(2) . . . . ?
O51 Pr1 O31 Zn1 -97(3) . . . . ?
O92 Pr1 O31 Zn1 82.2(2) . . . . ?
O91 Pr1 O31 Zn1 113.4(2) . . . . ?
O52 Pr1 O31 Zn1 28.7(3) . . . . ?
O72 Pr1 O31 Zn1 -113.2(2) . . . . ?
O32 Pr1 O31 Zn1 162.9(3) . . . . ?
O12 Pr1 O31 Zn1 -51.4(3) . . . . ?
N91 Pr1 O31 Zn1 97.8(2) . . . . ?
O11 Pr1 O32 C33 -0.2(6) . . . . ?
O71 Pr1 O32 C33 -144.0(6) . . . . ?
O51 Pr1 O32 C33 178.1(5) . . . . ?
O31 Pr1 O32 C33 -5.2(5) . . . . ?
O92 Pr1 O32 C33 72.2(5) . . . . ?
O91 Pr1 O32 C33 126.5(5) . . . . ?
O52 Pr1 O32 C33 99.0(5) . . . . ?
O72 Pr1 O32 C33 -81.1(5) . . . . ?
O12 Pr1 O32 C33 -84.7(6) . . . . ?
N91 Pr1 O32 C33 99.7(6) . . . . ?
O11 Pr1 O32 C45 -169.2(5) . . . . ?
O71 Pr1 O32 C45 46.9(5) . . . . ?
O51 Pr1 O32 C45 9.0(6) . . . . ?
O31 Pr1 O32 C45 -174.2(6) . . . . ?
O92 Pr1 O32 C45 -96.9(6) . . . . ?
O91 Pr1 O32 C45 -42.6(5) . . . . ?
O52 Pr1 O32 C45 -70.0(6) . . . . ?
O72 Pr1 O32 C45 109.8(6) . . . . ?
O12 Pr1 O32 C45 106.2(6) . . . . ?
N91 Pr1 O32 C45 -69.4(6) . . . . ?
O11 Zn1 O33 C44 171.6(6) . . . . ?
N31 Zn1 O33 C44 9.4(6) . . . . ?
O31 Zn1 O33 C44 96.6(6) . . . . ?
N11 Zn1 O33 C44 -102.1(6) . . . . ?
O13 Zn1 O33 C44 -46.5(10) . . . . ?
O71 Zn2 O51 C56 -177.2(6) . . . . ?
N51 Zn2 O51 C56 -18.7(6) . . . . ?
N71 Zn2 O51 C56 131.1(6) . . . . ?
O73 Zn2 O51 C56 72.7(6) . . . . ?
O53 Zn2 O51 C56 -97.5(6) . . . . ?
O71 Zn2 O51 Pr1 13.8(2) . . . . ?
N51 Zn2 O51 Pr1 172.4(3) . . . . ?
N71 Zn2 O51 Pr1 -37.9(6) . . . . ?
O73 Zn2 O51 Pr1 -96.3(2) . . . . ?
O53 Zn2 O51 Pr1 93.6(2) . . . . ?
O11 Pr1 O51 C56 37.8(6) . . . . ?
O71 Pr1 O51 C56 178.5(6) . . . . ?
O31 Pr1 O51 C56 121(3) . . . . ?
O92 Pr1 O51 C56 -58.2(6) . . . . ?
O91 Pr1 O51 C56 -88.9(6) . . . . ?
O52 Pr1 O51 C56 -6.1(5) . . . . ?
O72 Pr1 O51 C56 136.9(6) . . . . ?
O32 Pr1 O51 C56 -140.6(5) . . . . ?
O12 Pr1 O51 C56 74.5(6) . . . . ?
N91 Pr1 O51 C56 -73.8(6) . . . . ?
O11 Pr1 O51 Zn2 -153.5(2) . . . . ?
O71 Pr1 O51 Zn2 -12.8(2) . . . . ?
O31 Pr1 O51 Zn2 -70(3) . . . . ?
O92 Pr1 O51 Zn2 110.5(2) . . . . ?
O91 Pr1 O51 Zn2 79.9(2) . . . . ?
O52 Pr1 O51 Zn2 162.7(3) . . . . ?
O72 Pr1 O51 Zn2 -54.4(3) . . . . ?
O32 Pr1 O51 Zn2 28.2(3) . . . . ?
O12 Pr1 O51 Zn2 -116.7(3) . . . . ?
N91 Pr1 O51 Zn2 95.0(3) . . . . ?
O11 Pr1 O52 C55 -132.6(5) . . . . ?
O71 Pr1 O52 C55 11.4(6) . . . . ?
O51 Pr1 O52 C55 6.7(5) . . . . ?
O31 Pr1 O52 C55 -170.7(5) . . . . ?
O92 Pr1 O52 C55 136.5(5) . . . . ?
O91 Pr1 O52 C55 82.7(5) . . . . ?
O72 Pr1 O52 C55 -70.2(6) . . . . ?
O32 Pr1 O52 C55 109.6(5) . . . . ?
O12 Pr1 O52 C55 -68.3(5) . . . . ?
N91 Pr1 O52 C55 108.9(5) . . . . ?
O11 Pr1 O52 C65 47.3(6) . . . . ?
O71 Pr1 O52 C65 -168.7(5) . . . . ?
O51 Pr1 O52 C65 -173.5(6) . . . . ?
O31 Pr1 O52 C65 9.2(6) . . . . ?
O92 Pr1 O52 C65 -43.6(6) . . . . ?
O91 Pr1 O52 C65 -97.4(6) . . . . ?
O72 Pr1 O52 C65 109.6(6) . . . . ?
O32 Pr1 O52 C65 -70.5(6) . . . . ?
O12 Pr1 O52 C65 111.6(6) . . . . ?
N91 Pr1 O52 C65 -71.2(6) . . . . ?
O71 Zn2 O53 C64 166.7(6) . . . . ?
N51 Zn2 O53 C64 8.0(6) . . . . ?
O51 Zn2 O53 C64 93.3(6) . . . . ?
N71 Zn2 O53 C64 -107.1(6) . . . . ?
O73 Zn2 O53 C64 -51.0(10) . . . . ?
N51 Zn2 O71 C76 100.9(7) . . . . ?
O51 Zn2 O71 C76 158.8(6) . . . . ?
N71 Zn2 O71 C76 -42.7(6) . . . . ?
O73 Zn2 O71 C76 -124.3(6) . . . . ?
O53 Zn2 O71 C76 45.0(6) . . . . ?
N51 Zn2 O71 Pr1 -72.8(6) . . . . ?
O51 Zn2 O71 Pr1 -14.9(2) . . . . ?
N71 Zn2 O71 Pr1 143.6(3) . . . . ?
O73 Zn2 O71 Pr1 62.0(3) . . . . ?
O53 Zn2 O71 Pr1 -128.7(2) . . . . ?
O11 Pr1 O71 C76 -62.0(7) . . . . ?
O51 Pr1 O71 C76 -160.0(6) . . . . ?
O31 Pr1 O71 C76 17.3(6) . . . . ?
O92 Pr1 O71 C76 103.1(6) . . . . ?
O91 Pr1 O71 C76 128.5(6) . . . . ?
O52 Pr1 O71 C76 -164.7(5) . . . . ?
O72 Pr1 O71 C76 -27.3(5) . . . . ?
O32 Pr1 O71 C76 56.8(6) . . . . ?
O12 Pr1 O71 C76 -95.6(6) . . . . ?
N91 Pr1 O71 C76 117.8(6) . . . . ?
O11 Pr1 O71 Zn2 111.6(3) . . . . ?
O51 Pr1 O71 Zn2 13.6(2) . . . . ?
O31 Pr1 O71 Zn2 -169.1(2) . . . . ?
O92 Pr1 O71 Zn2 -83.3(3) . . . . ?
O91 Pr1 O71 Zn2 -57.9(2) . . . . ?
O52 Pr1 O71 Zn2 8.9(3) . . . . ?
O72 Pr1 O71 Zn2 146.3(3) . . . . ?
O32 Pr1 O71 Zn2 -129.6(3) . . . . ?
O12 Pr1 O71 Zn2 78.0(2) . . . . ?
N91 Pr1 O71 Zn2 -68.6(3) . . . . ?
O11 Pr1 O72 C75 -175.4(5) . . . . ?
O71 Pr1 O72 C75 23.5(5) . . . . ?
O51 Pr1 O72 C75 66.0(5) . . . . ?
O31 Pr1 O72 C75 -114.8(5) . . . . ?
O92 Pr1 O72 C75 -92.6(5) . . . . ?
O91 Pr1 O72 C75 -12.7(6) . . . . ?
O52 Pr1 O72 C75 127.8(5) . . . . ?
O32 Pr1 O72 C75 -52.1(5) . . . . ?
O12 Pr1 O72 C75 125.9(5) . . . . ?
N91 Pr1 O72 C75 -50.8(7) . . . . ?
O11 Pr1 O72 C85 -8.2(7) . . . . ?
O71 Pr1 O72 C85 -169.3(8) . . . . ?
O51 Pr1 O72 C85 -126.8(7) . . . . ?
O31 Pr1 O72 C85 52.4(7) . . . . ?
O92 Pr1 O72 C85 74.6(8) . . . . ?
O91 Pr1 O72 C85 154.5(7) . . . . ?
O52 Pr1 O72 C85 -65.0(8) . . . . ?
O32 Pr1 O72 C85 115.1(7) . . . . ?
O12 Pr1 O72 C85 -66.9(7) . . . . ?
N91 Pr1 O72 C85 116.4(7) . . . . ?
O71 Zn2 O73 C84 83.2(6) . . . . ?
N51 Zn2 O73 C84 -114.6(6) . . . . ?
O51 Zn2 O73 C84 156.0(6) . . . . ?
N71 Zn2 O73 C84 -0.5(6) . . . . ?
O53 Zn2 O73 C84 -57.1(10) . . . . ?
O92 N91 O91 Pr1 0.8(8) . . . . ?
O93 N91 O91 Pr1 179.8(7) . . . . ?
O11 Pr1 O91 N91 32.9(6) . . . . ?
O71 Pr1 O91 N91 -155.1(5) . . . . ?
O51 Pr1 O91 N91 142.4(5) . . . . ?
O31 Pr1 O91 N91 -39.2(5) . . . . ?
O92 Pr1 O91 N91 -0.5(4) . . . . ?
O52 Pr1 O91 N91 79.0(5) . . . . ?
O72 Pr1 O91 N91 -124.0(5) . . . . ?
O32 Pr1 O91 N91 -83.4(5) . . . . ?
O12 Pr1 O91 N91 120.1(5) . . . . ?
O91 N91 O92 Pr1 -0.8(8) . . . . ?
O93 N91 O92 Pr1 -179.8(7) . . . . ?
O11 Pr1 O92 N91 -154.9(5) . . . . ?
O71 Pr1 O92 N91 33.6(5) . . . . ?
O51 Pr1 O92 N91 -37.5(5) . . . . ?
O31 Pr1 O92 N91 142.6(5) . . . . ?
O91 Pr1 O92 N91 0.4(4) . . . . ?
O52 Pr1 O92 N91 -83.5(5) . . . . ?
O72 Pr1 O92 N91 120.3(5) . . . . ?
O32 Pr1 O92 N91 79.1(5) . . . . ?
O12 Pr1 O92 N91 -118.7(5) . . . . ?
Zn1 O11 C12 C11 31.8(10) . . . . ?
Pr1 O11 C12 C11 -155.1(6) . . . . ?
Zn1 O11 C12 C13 -150.0(5) . . . . ?
Pr1 O11 C12 C13 23.0(9) . . . . ?
C16 C11 C12 O11 179.4(7) . . . . ?
C17 C11 C12 O11 2.6(12) . . . . ?
C16 C11 C12 C13 1.3(11) . . . . ?
C17 C11 C12 C13 -175.5(7) . . . . ?
O11 C12 C13 C14 -179.8(7) . . . . ?
C11 C12 C13 C14 -1.6(12) . . . . ?
O11 C12 C13 O12 1.0(10) . . . . ?
C11 C12 C13 O12 179.2(6) . . . . ?
C25 O12 C13 C12 177.6(7) . . . . ?
Pr1 O12 C13 C12 -19.4(8) . . . . ?
C25 O12 C13 C14 -1.6(11) . . . . ?
Pr1 O12 C13 C14 161.4(6) . . . . ?
C12 C13 C14 C15 1.1(12) . . . . ?
O12 C13 C14 C15 -179.8(7) . . . . ?
C13 C14 C15 C16 -0.3(12) . . . . ?
C14 C15 C16 C11 0.1(12) . . . . ?
C12 C11 C16 C15 -0.6(12) . . . . ?
C17 C11 C16 C15 176.4(7) . . . . ?
C18 N11 C17 C11 176.4(7) . . . . ?
Zn1 N11 C17 C11 -16.8(11) . . . . ?
C12 C11 C17 N11 -10.7(12) . . . . ?
C16 C11 C17 N11 172.5(7) . . . . ?
C17 N11 C18 C19 46.8(10) . . . . ?
Zn1 N11 C18 C19 -120.4(7) . . . . ?
C17 N11 C18 C23 -133.3(8) . . . . ?
Zn1 N11 C18 C23 59.4(8) . . . . ?
C23 C18 C19 C20 2.8(12) . . . . ?
N11 C18 C19 C20 -177.3(7) . . . . ?
C18 C19 C20 C21 -1.3(12) . . . . ?
C19 C20 C21 C22 -1.6(13) . . . . ?
C20 C21 C22 C23 3.0(13) . . . . ?
C21 C22 C23 C18 -1.5(12) . . . . ?
C21 C22 C23 C24 174.0(8) . . . . ?
C19 C18 C23 C22 -1.5(12) . . . . ?
N11 C18 C23 C22 178.7(7) . . . . ?
C19 C18 C23 C24 -176.9(7) . . . . ?
N11 C18 C23 C24 3.3(11) . . . . ?
Zn1 O13 C24 C23 46.5(8) . . . . ?
C22 C23 C24 O13 127.5(8) . . . . ?
C18 C23 C24 O13 -57.2(10) . . . . ?
Zn1 O31 C32 C33 -158.7(5) . . . . ?
Pr1 O31 C32 C33 -4.6(10) . . . . ?
Zn1 O31 C32 C31 21.1(10) . . . . ?
Pr1 O31 C32 C31 175.1(6) . . . . ?
C36 C31 C32 O31 178.0(7) . . . . ?
C37 C31 C32 O31 -3.0(13) . . . . ?
C36 C31 C32 C33 -2.2(11) . . . . ?
C37 C31 C32 C33 176.7(8) . . . . ?
C45 O32 C33 C34 -6.2(11) . . . . ?
Pr1 O32 C33 C34 -176.0(6) . . . . ?
C45 O32 C33 C32 175.0(7) . . . . ?
Pr1 O32 C33 C32 5.2(9) . . . . ?
O31 C32 C33 C34 -179.5(7) . . . . ?
C31 C32 C33 C34 0.7(12) . . . . ?
O31 C32 C33 O32 -0.7(10) . . . . ?
C31 C32 C33 O32 179.5(6) . . . . ?
O32 C33 C34 C35 -178.1(7) . . . . ?
C32 C33 C34 C35 0.6(13) . . . . ?
C33 C34 C35 C36 -0.3(13) . . . . ?
C34 C35 C36 C31 -1.3(12) . . . . ?
C32 C31 C36 C35 2.6(12) . . . . ?
C37 C31 C36 C35 -176.5(8) . . . . ?
C38 N31 C37 C31 -179.3(8) . . . . ?
Zn1 N31 C37 C31 -8.2(12) . . . . ?
C32 C31 C37 N31 -4.4(14) . . . . ?
C36 C31 C37 N31 174.7(8) . . . . ?
C37 N31 C38 C43 57.5(11) . . . . ?
Zn1 N31 C38 C43 -114.5(7) . . . . ?
C37 N31 C38 C39 -127.7(8) . . . . ?
Zn1 N31 C38 C39 60.3(8) . . . . ?
C43 C38 C39 C40 0.7(12) . . . . ?
N31 C38 C39 C40 -174.2(7) . . . . ?
C43 C38 C39 C44 -176.2(7) . . . . ?
N31 C38 C39 C44 9.0(11) . . . . ?
C38 C39 C40 C41 0.2(13) . . . . ?
C44 C39 C40 C41 176.9(8) . . . . ?
C39 C40 C41 C42 -1.8(14) . . . . ?
C40 C41 C42 C43 2.7(14) . . . . ?
C41 C42 C43 C38 -1.9(13) . . . . ?
C39 C38 C43 C42 0.2(12) . . . . ?
N31 C38 C43 C42 174.9(7) . . . . ?
Zn1 O33 C44 C39 42.6(8) . . . . ?
C40 C39 C44 O33 119.5(9) . . . . ?
C38 C39 C44 O33 -63.7(10) . . . . ?
C56 C51 C52 C53 2.7(12) . . . . ?
C57 C51 C52 C53 -175.1(7) . . . . ?
C51 C52 C53 C54 -1.2(12) . . . . ?
C52 C53 C54 C55 0.0(12) . . . . ?
C65 O52 C55 C54 -7.6(11) . . . . ?
Pr1 O52 C55 C54 172.3(6) . . . . ?
C65 O52 C55 C56 173.2(7) . . . . ?
Pr1 O52 C55 C56 -6.9(8) . . . . ?
C53 C54 C55 O52 -179.5(7) . . . . ?
C53 C54 C55 C56 -0.3(12) . . . . ?
Zn2 O51 C56 C51 19.0(10) . . . . ?
Pr1 O51 C56 C51 -174.3(5) . . . . ?
Zn2 O51 C56 C55 -161.5(5) . . . . ?
Pr1 O51 C56 C55 5.3(9) . . . . ?
C52 C51 C56 O51 176.6(7) . . . . ?
C57 C51 C56 O51 -5.8(12) . . . . ?
C52 C51 C56 C55 -2.9(11) . . . . ?
C57 C51 C56 C55 174.7(7) . . . . ?
O52 C55 C56 O51 1.5(10) . . . . ?
C54 C55 C56 O51 -177.8(7) . . . . ?
O52 C55 C56 C51 -178.9(7) . . . . ?
C54 C55 C56 C51 1.8(11) . . . . ?
C58 N51 C57 C51 179.3(7) . . . . ?
Zn2 N51 C57 C51 -3.6(11) . . . . ?
C56 C51 C57 N51 -2.7(13) . . . . ?
C52 C51 C57 N51 174.9(8) . . . . ?
C57 N51 C58 C59 -117.6(8) . . . . ?
Zn2 N51 C58 C59 65.0(8) . . . . ?
C57 N51 C58 C63 65.7(10) . . . . ?
Zn2 N51 C58 C63 -111.7(7) . . . . ?
C63 C58 C59 C60 -1.6(12) . . . . ?
N51 C58 C59 C60 -178.3(7) . . . . ?
C63 C58 C59 C64 -178.4(8) . . . . ?
N51 C58 C59 C64 5.0(11) . . . . ?
C58 C59 C60 C61 0.7(12) . . . . ?
C64 C59 C60 C61 177.5(8) . . . . ?
C59 C60 C61 C62 -0.3(13) . . . . ?
C60 C61 C62 C63 0.8(14) . . . . ?
C61 C62 C63 C58 -1.7(14) . . . . ?
C59 C58 C63 C62 2.1(13) . . . . ?
N51 C58 C63 C62 178.6(8) . . . . ?
Zn2 O53 C64 C59 41.2(8) . . . . ?
C58 C59 C64 O53 -58.7(10) . . . . ?
C60 C59 C64 O53 124.7(8) . . . . ?
C76 C71 C72 C73 3.9(13) . . . . ?
C77 C71 C72 C73 -177.9(8) . . . . ?
C71 C72 C73 C74 -1.5(13) . . . . ?
C72 C73 C74 C75 -1.7(13) . . . . ?
C73 C74 C75 O72 -175.1(8) . . . . ?
C73 C74 C75 C76 2.6(12) . . . . ?
C85 O72 C75 C74 -10.2(12) . . . . ?
Pr1 O72 C75 C74 158.3(7) . . . . ?
C85 O72 C75 C76 172.0(8) . . . . ?
Pr1 O72 C75 C76 -19.6(8) . . . . ?
Zn2 O71 C76 C75 -144.1(6) . . . . ?
Pr1 O71 C76 C75 28.9(9) . . . . ?
Zn2 O71 C76 C71 35.4(10) . . . . ?
Pr1 O71 C76 C71 -151.7(6) . . . . ?
C74 C75 C76 O71 179.2(7) . . . . ?
O72 C75 C76 O71 -2.8(10) . . . . ?
C74 C75 C76 C71 -0.3(12) . . . . ?
O72 C75 C76 C71 177.7(7) . . . . ?
C72 C71 C76 O71 177.5(8) . . . . ?
C77 C71 C76 O71 -0.6(13) . . . . ?
C72 C71 C76 C75 -3.0(12) . . . . ?
C77 C71 C76 C75 178.9(8) . . . . ?
C78 N71 C77 C71 178.6(8) . . . . ?
Zn2 N71 C77 C71 -11.2(12) . . . . ?
C72 C71 C77 N71 169.9(8) . . . . ?
C76 C71 C77 N71 -12.0(14) . . . . ?
C77 N71 C78 C83 47.6(12) . . . . ?
Zn2 N71 C78 C83 -123.1(8) . . . . ?
C77 N71 C78 C79 -133.1(8) . . . . ?
Zn2 N71 C78 C79 56.1(9) . . . . ?
C83 C78 C79 C80 -1.4(13) . . . . ?
N71 C78 C79 C80 179.4(7) . . . . ?
C83 C78 C79 C84 -174.6(8) . . . . ?
N71 C78 C79 C84 6.2(12) . . . . ?
C78 C79 C80 C81 0.4(13) . . . . ?
C84 C79 C80 C81 173.8(8) . . . . ?
C79 C80 C81 C82 0.0(14) . . . . ?
C80 C81 C82 C83 0.6(15) . . . . ?
C79 C78 C83 C82 2.0(14) . . . . ?
N71 C78 C83 C82 -178.9(8) . . . . ?
C81 C82 C83 C78 -1.6(15) . . . . ?
Zn2 O73 C84 C79 47.1(8) . . . . ?
C80 C79 C84 O73 126.8(8) . . . . ?
C78 C79 C84 O73 -60.2(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.915
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.228
_database_code_depnum_ccdc_archive 'CCDC 1017184'
