# 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.
#
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#  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_compound1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H130 N32 Ni4 O47 Sm4'
_chemical_formula_weight         3104.38

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'
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/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                   13.1410(4)
_cell_length_b                   23.4741(8)
_cell_length_c                   19.0068(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.216(2)
_cell_angle_gamma                90.00
_cell_volume                     5861.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    33187
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.34

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3116
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3332
_exptl_absorpt_correction_T_max  0.6197
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            52745
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.34
_reflns_number_total             13082
_reflns_number_gt                10419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The geometrical restrains were used for the refinement of the disordered terminal azido ligand and uncoordinated azido ligand
;

_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)+(0.0868P)²+9.5137P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13082
_refine_ls_number_parameters     766
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1490
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.002
_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
C1 C -0.0610(9) 1.0850(4) 0.8034(5) 0.070(3) Uani 1 1 d . . .
H1A H -0.0659 1.0589 0.8420 0.105 Uiso 1 1 calc R . .
H1B H -0.1273 1.0910 0.7825 0.105 Uiso 1 1 calc R . .
H1C H -0.0341 1.1206 0.8201 0.105 Uiso 1 1 calc R . .
C2 C 0.0202(6) 1.0944(3) 0.6919(4) 0.0379(14) Uani 1 1 d . . .
C3 C -0.0246(7) 1.1463(4) 0.6802(5) 0.058(2) Uani 1 1 d . . .
H3 H -0.0689 1.1611 0.7131 0.069 Uiso 1 1 calc R . .
C4 C -0.0041(9) 1.1772(4) 0.6190(5) 0.064(3) Uani 1 1 d . . .
H4 H -0.0349 1.2123 0.6108 0.077 Uiso 1 1 calc R . .
C5 C 0.0611(8) 1.1552(4) 0.5717(5) 0.057(2) Uani 1 1 d . . .
H5 H 0.0752 1.1758 0.5313 0.068 Uiso 1 1 calc R . .
C6 C 0.1079(6) 1.1021(3) 0.5826(4) 0.0379(14) Uani 1 1 d . . .
C7 C 0.0875(5) 1.0702(3) 0.6441(3) 0.0333(13) Uani 1 1 d . . .
C8 C 0.1765(6) 1.0831(3) 0.5283(4) 0.0422(16) Uani 1 1 d . . .
H8 H 0.1935 1.1101 0.4948 0.051 Uiso 1 1 calc R . .
C9 C 0.2799(7) 1.0260(4) 0.4591(4) 0.052(2) Uani 1 1 d . . .
H9A H 0.3507 1.0238 0.4742 0.062 Uiso 1 1 calc R . .
H9B H 0.2722 1.0588 0.4285 0.062 Uiso 1 1 calc R . .
C10 C 0.2527(7) 0.9729(4) 0.4179(4) 0.055(2) Uani 1 1 d . . .
H10A H 0.1795 0.9718 0.4102 0.066 Uiso 1 1 calc R . .
H10B H 0.2840 0.9749 0.3722 0.066 Uiso 1 1 calc R . .
C11 C 0.2854(7) 0.9192(4) 0.4531(4) 0.055(2) Uani 1 1 d . . .
H11A H 0.2797 0.8882 0.4196 0.066 Uiso 1 1 calc R . .
H11B H 0.3565 0.9227 0.4673 0.066 Uiso 1 1 calc R . .
C12 C 0.1985(6) 0.8527(3) 0.5225(4) 0.0449(16) Uani 1 1 d . . .
H12 H 0.2171 0.8284 0.4864 0.054 Uiso 1 1 calc R . .
C13 C 0.1429(6) 0.8265(3) 0.5790(4) 0.0431(16) Uani 1 1 d . . .
C14 C 0.1130(9) 0.7697(4) 0.5688(5) 0.065(2) Uani 1 1 d . . .
H14 H 0.1296 0.7513 0.5272 0.078 Uiso 1 1 calc R . .
C15 C 0.0609(9) 0.7409(4) 0.6177(6) 0.071(3) Uani 1 1 d . . .
H15 H 0.0421 0.7033 0.6097 0.086 Uiso 1 1 calc R . .
C16 C 0.0352(7) 0.7676(4) 0.6803(5) 0.056(2) Uani 1 1 d . . .
H16 H -0.0010 0.7479 0.7141 0.067 Uiso 1 1 calc R . .
C17 C 0.0638(5) 0.8236(3) 0.6921(4) 0.0373(14) Uani 1 1 d . . .
C18 C 0.1189(5) 0.8547(3) 0.6421(4) 0.0344(13) Uani 1 1 d . . .
C19 C -0.0105(6) 0.8237(3) 0.8065(4) 0.0466(17) Uani 1 1 d . . .
H19A H -0.0198 0.8483 0.8462 0.070 Uiso 1 1 calc R . .
H19B H 0.0278 0.7908 0.8211 0.070 Uiso 1 1 calc R . .
H19C H -0.0757 0.8121 0.7879 0.070 Uiso 1 1 calc R . .
C40 C 0.1513(5) 0.9674(3) 0.8988(3) 0.0347(13) Uani 1 1 d . B .
C21 C 0.3049(8) 0.8303(5) 0.7974(5) 0.066(3) Uani 1 1 d . B .
H21A H 0.3226 0.8695 0.8054 0.099 Uiso 1 1 calc R . .
H21B H 0.2631 0.8274 0.7555 0.099 Uiso 1 1 calc R . .
H21C H 0.3658 0.8083 0.7918 0.099 Uiso 1 1 calc R . .
C22 C 0.2188(6) 0.7522(3) 0.8534(4) 0.0431(16) Uani 1 1 d . B .
C23 C 0.2422(8) 0.7155(4) 0.7988(4) 0.062(2) Uani 1 1 d . . .
H23 H 0.2829 0.7274 0.7622 0.074 Uiso 1 1 calc R . .
C24 C 0.2034(9) 0.6607(4) 0.8002(5) 0.071(3) Uani 1 1 d . . .
H24 H 0.2142 0.6365 0.7623 0.086 Uiso 1 1 calc R . .
C25 C 0.1500(9) 0.6415(4) 0.8555(5) 0.066(3) Uani 1 1 d . . .
H25 H 0.1269 0.6040 0.8561 0.080 Uiso 1 1 calc R . .
C26 C 0.1289(7) 0.6787(4) 0.9129(4) 0.0513(19) Uani 1 1 d . . .
C27 C 0.1639(5) 0.7352(3) 0.9124(4) 0.0380(14) Uani 1 1 d . . .
C28 C 0.0692(7) 0.6542(4) 0.9676(5) 0.055(2) Uani 1 1 d . . .
H28 H 0.0385 0.6193 0.9579 0.066 Uiso 1 1 calc R . .
C29 C -0.0135(9) 0.6431(5) 1.0751(5) 0.073(3) Uani 1 1 d . . .
H29A H -0.0224 0.6050 1.0563 0.088 Uiso 1 1 calc R . .
H29B H -0.0798 0.6612 1.0753 0.088 Uiso 1 1 calc R . .
C30 C 0.0271(8) 0.6389(4) 1.1495(5) 0.066(3) Uani 1 1 d . . .
H30A H -0.0133 0.6111 1.1743 0.079 Uiso 1 1 calc R . .
H30B H 0.0962 0.6244 1.1482 0.079 Uiso 1 1 calc R . .
C31 C 0.0280(7) 0.6933(4) 1.1911(5) 0.059(2) Uani 1 1 d . . .
H31A H -0.0393 0.7101 1.1884 0.071 Uiso 1 1 calc R . .
H31B H 0.0429 0.6844 1.2400 0.071 Uiso 1 1 calc R . .
C32 C 0.1643(6) 0.7563(3) 1.2120(4) 0.0449(18) Uani 1 1 d . . .
H32 H 0.1606 0.7419 1.2574 0.054 Uiso 1 1 calc R . .
C33 C 0.2385(5) 0.7995(3) 1.2006(3) 0.0386(14) Uani 1 1 d . . .
C34 C 0.3062(7) 0.8131(4) 1.2582(4) 0.052(2) Uani 1 1 d . . .
H34 H 0.3045 0.7915 1.2992 0.062 Uiso 1 1 calc R . .
C35 C 0.3730(8) 0.8573(5) 1.2538(5) 0.064(2) Uani 1 1 d . . .
H35 H 0.4177 0.8647 1.2913 0.077 Uiso 1 1 calc R . .
C36 C 0.3757(7) 0.8913(4) 1.1945(5) 0.061(2) Uani 1 1 d . . .
H36 H 0.4203 0.9220 1.1924 0.073 Uiso 1 1 calc R . .
C37 C 0.3120(6) 0.8790(3) 1.1393(4) 0.0424(15) Uani 1 1 d . B .
C38 C 0.2439(5) 0.8329(3) 1.1398(3) 0.0347(13) Uani 1 1 d . . .
C39 C 0.3537(9) 0.9663(4) 1.0797(6) 0.070(3) Uani 1 1 d . B .
H39A H 0.3440 0.9851 1.0352 0.105 Uiso 1 1 calc R . .
H39B H 0.4252 0.9615 1.0893 0.105 Uiso 1 1 calc R . .
H39C H 0.3244 0.9889 1.1161 0.105 Uiso 1 1 calc R . .
N1 N 0.2163(4) 1.0338(3) 0.5211(3) 0.0362(12) Uani 1 1 d . . .
N2 N 0.2254(5) 0.9049(3) 0.5156(3) 0.0424(14) Uani 1 1 d . . .
N3 N 0.0540(5) 0.6757(3) 1.0284(4) 0.0514(16) Uani 1 1 d . B .
N4 N 0.1032(5) 0.7357(3) 1.1666(3) 0.0442(14) Uani 1 1 d . B .
N6 N 0.3348(5) 0.9693(3) 0.6293(4) 0.0485(16) Uani 1 1 d . . .
N7 N 0.4104(5) 0.9914(3) 0.6162(4) 0.0528(17) Uani 1 1 d . . .
N8 N 0.4887(7) 1.0128(5) 0.6060(7) 0.096(4) Uani 1 1 d . . .
N9 N 0.0310(5) 0.9658(3) 0.5408(3) 0.0394(13) Uani 1 1 d . . .
N10 N 0.0000 1.0000 0.5000 0.0313(15) Uani 1 2 d S . .
N12 N 0.2696(5) 0.7111(3) 1.0688(3) 0.0414(13) Uani 1 1 d . B .
N13 N 0.2917(4) 0.6798(3) 1.1162(3) 0.0390(13) Uani 1 1 d . . .
N14 N 0.3117(6) 0.6488(3) 1.1617(4) 0.0555(17) Uani 1 1 d . . .
N18 N 0.4044(8) 1.0081(5) 0.8584(6) 0.087(3) Uani 1 1 d DU . .
N19 N 0.3807(13) 1.0496(6) 0.8885(9) 0.152(6) Uani 1 1 d DU . .
N20 N 0.357(3) 1.0927(10) 0.915(2) 0.31(2) Uani 1 1 d D . .
Ni1 Ni 0.18660(6) 0.96716(3) 0.58429(4) 0.03083(17) Uani 1 1 d . . .
Ni2 Ni 0.11704(7) 0.74918(4) 1.06233(5) 0.03642(19) Uani 1 1 d . . .
O1 O 0.0062(4) 1.0614(2) 0.7511(3) 0.0465(12) Uani 1 1 d . . .
O2 O 0.1282(3) 1.02047(19) 0.6594(2) 0.0321(9) Uani 1 1 d . . .
O3 O 0.1444(3) 0.90797(19) 0.6573(2) 0.0325(9) Uani 1 1 d . . .
O4 O 0.0442(4) 0.8539(2) 0.7529(3) 0.0422(11) Uani 1 1 d . . .
O5 O 0.2500(5) 0.8090(3) 0.8564(3) 0.0509(13) Uani 1 1 d . . .
O6 O 0.1455(4) 0.7733(2) 0.9614(2) 0.0377(10) Uani 1 1 d . B .
O7 O 0.1846(4) 0.8250(2) 1.0833(2) 0.0353(10) Uani 1 1 d . B .
O8 O 0.3056(5) 0.9120(2) 1.0773(3) 0.0513(13) Uani 1 1 d . . .
O9 O 0.1459(4) 0.9186(2) 0.8680(2) 0.0376(10) Uani 1 1 d . . .
O10 O 0.1171(5) 1.0108(2) 0.8657(3) 0.0474(13) Uani 1 1 d . . .
O11 O 0.1898(4) 0.9691(2) 0.9607(3) 0.0426(11) Uani 1 1 d . . .
O12 O 0.2656(5) 0.9715(4) 0.7599(3) 0.076(2) Uani 1 1 d . . .
O13 O -0.0786(4) 0.9525(3) 0.8187(3) 0.0517(14) Uani 1 1 d . . .
O14 O -0.0634(4) 0.9500(2) 0.6703(2) 0.0416(11) Uani 1 1 d . . .
O15 O 0.3767(5) 0.9076(3) 0.9268(4) 0.0607(16) Uani 1 1 d . . .
O16 O 0.0453(5) 0.8860(3) 1.0011(4) 0.0673(19) Uani 1 1 d . . .
O17 O 0.3633(4) 0.8015(3) 0.9973(3) 0.0530(14) Uani 1 1 d . . .
O21 O -0.1229(6) 0.9455(4) 0.9574(4) 0.076(2) Uani 1 1 d . . .
O22 O -0.2693(6) 0.9055(4) 0.7827(4) 0.084(2) Uani 1 1 d . . .
O23 O 0.4476(6) 1.1438(5) 1.0284(6) 0.111(4) Uani 1 1 d . . .
O24 O -0.4431(9) 0.9751(5) 0.7575(6) 0.123(4) Uani 1 1 d . . .
O25 O 0.1670(13) 1.1294(7) 0.8806(10) 0.191(8) Uani 1 1 d . . .
O31 O -0.2162(16) 0.7968(9) 0.9179(11) 0.101(5) Uiso 0.50 1 d P A 1
O32 O -0.0368(5) 0.7864(3) 1.0531(4) 0.0622(18) Uani 0.50 1 d P B 1
O31A O -0.2912(15) 0.8184(14) 0.8858(11) 0.156(13) Uani 0.50 1 d P C 2
N15 N -0.0368(5) 0.7864(3) 1.0531(4) 0.0622(18) Uani 0.50 1 d PD B 2
N16 N -0.0896(10) 0.7727(7) 1.0052(7) 0.065(4) Uani 0.50 1 d PD B 2
N17 N -0.1391(10) 0.7605(7) 0.9553(6) 0.073(5) Uani 0.50 1 d PD B 2
Sm1 Sm 0.08127(3) 0.961048(14) 0.754933(16) 0.03018(10) Uani 1 1 d . B .
Sm2 Sm 0.21938(3) 0.865724(15) 0.969645(18) 0.03357(10) Uani 1 1 d . B .
H2W H 0.431(7) 0.881(4) 0.929(5) 0.05(2) Uiso 1 1 d . . .
H1W H 0.389(5) 0.942(3) 0.911(3) 0.016(14) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.452(9) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.369(10) . ?
C2 O1 1.380(8) . ?
C2 C7 1.402(9) . ?
C3 C4 1.403(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.356(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.419(9) . ?
C6 C8 1.453(10) . ?
C7 O2 1.314(8) . ?
C8 N1 1.277(10) . ?
C8 H8 0.9300 . ?
C9 N1 1.471(9) . ?
C9 C10 1.510(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.485(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.478(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.283(11) . ?
C12 C13 1.447(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(12) . ?
C13 C18 1.411(10) . ?
C14 C15 1.347(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(11) . ?
C16 H16 0.9300 . ?
C17 O4 1.386(9) . ?
C17 C18 1.410(10) . ?
C18 O3 1.325(8) . ?
C19 O4 1.445(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C40 O11 1.271(8) . ?
C40 O10 1.274(8) . ?
C40 O9 1.287(8) . ?
C40 Sm1 2.871(7) . ?
C40 Sm2 2.873(7) . ?
C21 O5 1.436(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.389(11) . ?
C22 O5 1.395(10) . ?
C22 C27 1.405(10) . ?
C23 C24 1.384(15) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.428(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(12) . ?
C26 C28 1.437(13) . ?
C27 O6 1.318(8) . ?
C28 N3 1.281(12) . ?
C28 H28 0.9300 . ?
C29 N3 1.480(11) . ?
C29 C30 1.503(14) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.501(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.483(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N4 1.262(11) . ?
C32 C33 1.427(11) . ?
C32 H32 0.9300 . ?
C33 C38 1.399(10) . ?
C33 C34 1.432(11) . ?
C34 C35 1.363(14) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(13) . ?
C35 H35 0.9300 . ?
C36 C37 1.359(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.405(11) . ?
C37 O8 1.411(9) . ?
C38 O7 1.327(8) . ?
C39 O8 1.423(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N1 Ni1 2.016(5) . ?
N2 Ni1 2.032(6) . ?
N3 Ni2 2.014(7) . ?
N4 Ni2 2.020(6) . ?
N6 N7 1.152(9) . ?
N6 Ni1 2.111(6) . ?
N7 N8 1.165(11) . ?
N9 N10 1.183(6) . ?
N9 Ni1 2.190(6) . ?
N10 N9 1.183(6) 3_576 ?
N12 N13 1.194(9) . ?
N12 Ni2 2.196(6) . ?
N13 N14 1.157(9) . ?
N18 N19 1.175(5) . ?
N19 N20 1.172(5) . ?
Ni1 O3 2.049(4) . ?
Ni1 O2 2.059(4) . ?
Ni2 O7 2.025(5) . ?
Ni2 O6 2.042(5) . ?
Ni2 O32 2.206(7) . ?
Ni2 Sm2 3.5352(9) . ?
O1 Sm1 2.556(5) . ?
O2 Sm1 2.382(4) . ?
O3 Sm1 2.398(4) . ?
O4 Sm1 2.562(5) . ?
O5 Sm2 2.570(5) . ?
O6 Sm2 2.381(5) . ?
O7 Sm2 2.414(4) . ?
O8 Sm2 2.560(6) . ?
O9 Sm2 2.476(5) . ?
O9 Sm1 2.500(5) . ?
O10 Sm1 2.445(5) . ?
O11 Sm2 2.462(5) . ?
O12 Sm1 2.435(6) . ?
O13 Sm1 2.455(5) . ?
O14 Sm1 2.477(5) . ?
O15 Sm2 2.445(6) . ?
O15 H2W 0.94(10) . ?
O15 H1W 0.88(7) . ?
O16 Sm2 2.424(6) . ?
O17 Sm2 2.467(6) . ?
N16 N17 1.175(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 O1 124.5(7) . . ?
C3 C2 C7 122.0(7) . . ?
O1 C2 C7 113.5(6) . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 119.2(8) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.5(8) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 119.9(7) . . ?
C5 C6 C8 116.4(7) . . ?
C7 C6 C8 123.6(6) . . ?
O2 C7 C2 118.4(6) . . ?
O2 C7 C6 124.6(6) . . ?
C2 C7 C6 117.0(6) . . ?
N1 C8 C6 128.0(6) . . ?
N1 C8 H8 116.0 . . ?
C6 C8 H8 116.0 . . ?
N1 C9 C10 112.8(6) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C9 113.8(8) . . ?
C11 C10 H10A 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N2 C11 C10 113.7(6) . . ?
N2 C11 H11A 108.8 . . ?
C10 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N2 C12 C13 128.7(7) . . ?
N2 C12 H12 115.7 . . ?
C13 C12 H12 115.7 . . ?
C14 C13 C18 119.7(8) . . ?
C14 C13 C12 116.4(7) . . ?
C18 C13 C12 123.9(7) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 O4 124.6(7) . . ?
C16 C17 C18 121.6(7) . . ?
O4 C17 C18 113.8(6) . . ?
O3 C18 C17 118.2(6) . . ?
O3 C18 C13 124.6(6) . . ?
C17 C18 C13 117.2(6) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C40 O10 124.1(6) . . ?
O11 C40 O9 117.8(6) . . ?
O10 C40 O9 118.1(6) . . ?
O11 C40 Sm1 175.1(5) . . ?
O10 C40 Sm1 57.9(3) . . ?
O9 C40 Sm1 60.4(3) . . ?
O11 C40 Sm2 58.6(3) . . ?
O10 C40 Sm2 176.8(5) . . ?
O9 C40 Sm2 59.2(3) . . ?
Sm1 C40 Sm2 119.6(2) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 O5 123.7(8) . . ?
C23 C22 C27 123.0(8) . . ?
O5 C22 C27 113.3(6) . . ?
C24 C23 C22 118.4(9) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C25 C24 C23 121.5(9) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.1(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 C28 124.5(8) . . ?
C25 C26 C28 115.2(9) . . ?
O6 C27 C26 124.9(7) . . ?
O6 C27 C22 118.4(7) . . ?
C26 C27 C22 116.6(7) . . ?
N3 C28 C26 126.5(8) . . ?
N3 C28 H28 116.8 . . ?
C26 C28 H28 116.8 . . ?
N3 C29 C30 113.1(8) . . ?
N3 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 116.0(9) . . ?
C31 C30 H30A 108.3 . . ?
C29 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C29 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
N4 C31 C30 113.8(7) . . ?
N4 C31 H31A 108.8 . . ?
C30 C31 H31A 108.8 . . ?
N4 C31 H31B 108.8 . . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
N4 C32 C33 126.6(7) . . ?
N4 C32 H32 116.7 . . ?
C33 C32 H32 116.7 . . ?
C38 C33 C32 124.8(7) . . ?
C38 C33 C34 117.8(7) . . ?
C32 C33 C34 117.2(7) . . ?
C35 C34 C33 120.8(8) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C36 121.2(8) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C37 C36 C35 118.8(9) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 122.7(8) . . ?
C36 C37 O8 123.6(8) . . ?
C38 C37 O8 113.6(6) . . ?
O7 C38 C33 123.5(7) . . ?
O7 C38 C37 117.8(6) . . ?
C33 C38 C37 118.7(6) . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 N1 C9 116.2(6) . . ?
C8 N1 Ni1 123.6(5) . . ?
C9 N1 Ni1 120.0(5) . . ?
C12 N2 C11 116.9(7) . . ?
C12 N2 Ni1 123.2(5) . . ?
C11 N2 Ni1 119.8(5) . . ?
C28 N3 C29 116.4(8) . . ?
C28 N3 Ni2 123.7(6) . . ?
C29 N3 Ni2 119.9(6) . . ?
C32 N4 C31 117.5(7) . . ?
C32 N4 Ni2 122.7(5) . . ?
C31 N4 Ni2 119.1(6) . . ?
N7 N6 Ni1 135.6(6) . . ?
N6 N7 N8 176.7(11) . . ?
N10 N9 Ni1 122.9(4) . . ?
N9 N10 N9 180.0(6) 3_576 . ?
N13 N12 Ni2 120.0(5) . . ?
N14 N13 N12 178.7(8) . . ?
N20 N19 N18 176(3) . . ?
N1 Ni1 N2 97.0(3) . . ?
N1 Ni1 O3 171.4(2) . . ?
N2 Ni1 O3 91.3(2) . . ?
N1 Ni1 O2 91.2(2) . . ?
N2 Ni1 O2 170.0(2) . . ?
O3 Ni1 O2 80.34(18) . . ?
N1 Ni1 N6 92.0(3) . . ?
N2 Ni1 N6 92.0(3) . . ?
O3 Ni1 N6 90.1(2) . . ?
O2 Ni1 N6 93.4(2) . . ?
N1 Ni1 N9 88.7(2) . . ?
N2 Ni1 N9 89.6(3) . . ?
O3 Ni1 N9 88.9(2) . . ?
O2 Ni1 N9 84.9(2) . . ?
N6 Ni1 N9 178.2(3) . . ?
N3 Ni2 N4 97.7(3) . . ?
N3 Ni2 O7 172.6(2) . . ?
N4 Ni2 O7 89.6(2) . . ?
N3 Ni2 O6 91.1(3) . . ?
N4 Ni2 O6 171.0(3) . . ?
O7 Ni2 O6 81.52(19) . . ?
N3 Ni2 N12 92.2(3) . . ?
N4 Ni2 N12 89.0(2) . . ?
O7 Ni2 N12 87.2(2) . . ?
O6 Ni2 N12 88.9(2) . . ?
N3 Ni2 O32 86.8(3) . . ?
N4 Ni2 O32 92.2(3) . . ?
O7 Ni2 O32 93.7(2) . . ?
O6 Ni2 O32 90.1(2) . . ?
N12 Ni2 O32 178.5(3) . . ?
N3 Ni2 Sm2 131.4(2) . . ?
N4 Ni2 Sm2 130.8(2) . . ?
O7 Ni2 Sm2 41.21(12) . . ?
O6 Ni2 Sm2 40.37(14) . . ?
N12 Ni2 Sm2 89.21(17) . . ?
O32 Ni2 Sm2 90.64(19) . . ?
C2 O1 C1 116.0(6) . . ?
C2 O1 Sm1 118.8(4) . . ?
C1 O1 Sm1 124.8(5) . . ?
C7 O2 Ni1 122.9(4) . . ?
C7 O2 Sm1 125.3(4) . . ?
Ni1 O2 Sm1 106.20(19) . . ?
C18 O3 Ni1 124.3(4) . . ?
C18 O3 Sm1 124.7(4) . . ?
Ni1 O3 Sm1 105.95(19) . . ?
C17 O4 C19 116.2(6) . . ?
C17 O4 Sm1 118.6(4) . . ?
C19 O4 Sm1 124.6(4) . . ?
C22 O5 C21 116.9(7) . . ?
C22 O5 Sm2 118.5(4) . . ?
C21 O5 Sm2 124.3(6) . . ?
C27 O6 Ni2 121.0(4) . . ?
C27 O6 Sm2 125.8(4) . . ?
Ni2 O6 Sm2 105.9(2) . . ?
C38 O7 Ni2 121.9(4) . . ?
C38 O7 Sm2 123.4(4) . . ?
Ni2 O7 Sm2 105.23(19) . . ?
C37 O8 C39 116.5(6) . . ?
C37 O8 Sm2 116.9(4) . . ?
C39 O8 Sm2 126.4(5) . . ?
C40 O9 Sm2 94.2(4) . . ?
C40 O9 Sm1 93.0(4) . . ?
Sm2 O9 Sm1 172.0(2) . . ?
C40 O10 Sm1 95.9(4) . . ?
C40 O11 Sm2 95.3(4) . . ?
Sm2 O15 H2W 111(6) . . ?
Sm2 O15 H1W 130(4) . . ?
H2W O15 H1W 118(7) . . ?
O2 Sm1 O3 67.34(15) . . ?
O2 Sm1 O12 72.4(2) . . ?
O3 Sm1 O12 73.9(2) . . ?
O2 Sm1 O10 109.20(17) . . ?
O3 Sm1 O10 148.35(18) . . ?
O12 Sm1 O10 75.2(2) . . ?
O2 Sm1 O13 131.49(18) . . ?
O3 Sm1 O13 130.76(18) . . ?
O12 Sm1 O13 148.2(2) . . ?
O10 Sm1 O13 76.4(2) . . ?
O2 Sm1 O14 76.91(16) . . ?
O3 Sm1 O14 73.52(16) . . ?
O12 Sm1 O14 141.70(19) . . ?
O10 Sm1 O14 137.76(18) . . ?
O13 Sm1 O14 70.08(17) . . ?
O2 Sm1 O9 143.12(16) . . ?
O3 Sm1 O9 109.95(15) . . ?
O12 Sm1 O9 71.8(2) . . ?
O10 Sm1 O9 52.73(16) . . ?
O13 Sm1 O9 79.73(18) . . ?
O14 Sm1 O9 139.30(17) . . ?
O2 Sm1 O1 62.88(15) . . ?
O3 Sm1 O1 126.65(15) . . ?
O12 Sm1 O1 107.0(3) . . ?
O10 Sm1 O1 69.59(17) . . ?
O13 Sm1 O1 75.87(19) . . ?
O14 Sm1 O1 77.73(19) . . ?
O9 Sm1 O1 121.05(16) . . ?
O2 Sm1 O4 127.99(16) . . ?
O3 Sm1 O4 63.05(15) . . ?
O12 Sm1 O4 106.8(3) . . ?
O10 Sm1 O4 121.01(17) . . ?
O13 Sm1 O4 76.26(19) . . ?
O14 Sm1 O4 75.18(18) . . ?
O9 Sm1 O4 71.53(16) . . ?
O1 Sm1 O4 146.27(19) . . ?
O2 Sm1 C40 127.83(18) . . ?
O3 Sm1 C40 130.92(18) . . ?
O12 Sm1 C40 70.1(2) . . ?
O10 Sm1 C40 26.21(18) . . ?
O13 Sm1 C40 78.12(19) . . ?
O14 Sm1 C40 148.20(18) . . ?
O9 Sm1 C40 26.60(18) . . ?
O1 Sm1 C40 95.46(18) . . ?
O4 Sm1 C40 97.03(18) . . ?
O6 Sm2 O7 67.26(16) . . ?
O6 Sm2 O16 79.0(2) . . ?
O7 Sm2 O16 70.07(19) . . ?
O6 Sm2 O15 133.7(2) . . ?
O7 Sm2 O15 129.4(2) . . ?
O16 Sm2 O15 144.4(2) . . ?
O6 Sm2 O11 146.07(18) . . ?
O7 Sm2 O11 114.76(16) . . ?
O16 Sm2 O11 71.1(2) . . ?
O15 Sm2 O11 73.4(2) . . ?
O6 Sm2 O17 76.49(19) . . ?
O7 Sm2 O17 74.10(17) . . ?
O16 Sm2 O17 142.22(19) . . ?
O15 Sm2 O17 70.6(2) . . ?
O11 Sm2 O17 137.4(2) . . ?
O6 Sm2 O9 104.72(16) . . ?
O7 Sm2 O9 144.95(16) . . ?
O16 Sm2 O9 74.92(19) . . ?
O15 Sm2 O9 81.8(2) . . ?
O11 Sm2 O9 52.66(16) . . ?
O17 Sm2 O9 139.26(17) . . ?
O6 Sm2 O8 127.75(17) . . ?
O7 Sm2 O8 62.73(17) . . ?
O16 Sm2 O8 97.1(2) . . ?
O15 Sm2 O8 74.5(2) . . ?
O11 Sm2 O8 72.76(17) . . ?
O17 Sm2 O8 76.4(2) . . ?
O9 Sm2 O8 124.73(17) . . ?
O6 Sm2 O5 62.86(17) . . ?
O7 Sm2 O5 125.49(17) . . ?
O16 Sm2 O5 118.2(2) . . ?
O15 Sm2 O5 77.3(2) . . ?
O11 Sm2 O5 118.67(17) . . ?
O17 Sm2 O5 74.3(2) . . ?
O9 Sm2 O5 70.80(17) . . ?
O8 Sm2 O5 144.6(2) . . ?
O6 Sm2 C40 127.12(18) . . ?
O7 Sm2 C40 133.21(17) . . ?
O16 Sm2 C40 70.53(19) . . ?
O15 Sm2 C40 76.5(2) . . ?
O11 Sm2 C40 26.14(18) . . ?
O17 Sm2 C40 146.87(19) . . ?
O9 Sm2 C40 26.53(18) . . ?
O8 Sm2 C40 98.64(19) . . ?
O5 Sm2 C40 95.18(18) . . ?
O6 Sm2 Ni2 33.75(11) . . ?
O7 Sm2 Ni2 33.56(12) . . ?
O16 Sm2 Ni2 69.98(15) . . ?
O15 Sm2 Ni2 144.16(16) . . ?
O11 Sm2 Ni2 137.36(13) . . ?
O17 Sm2 Ni2 73.64(13) . . ?
O9 Sm2 Ni2 129.13(12) . . ?
O8 Sm2 Ni2 95.54(13) . . ?
O5 Sm2 Ni2 94.85(13) . . ?
C40 Sm2 Ni2 139.31(14) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.34
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.166
_database_code_depnum_ccdc_archive 'CCDC 986980'
#######################################################################
#
#                 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_compound2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H129 Gd4 N33 Ni4 O45'
_chemical_formula_weight         3136.83

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'
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'
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   P21/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                   13.1507(7)
_cell_length_b                   23.5171(14)
_cell_length_c                   18.9619(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.06
_cell_angle_gamma                90.00
_cell_volume                     5863.3(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16115
_cell_measurement_theta_min      1.73
_cell_measurement_theta_max      25.45

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3092
_exptl_absorpt_coefficient_mu    2.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_T_max  0.5772
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'STOE IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26953
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1423
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.45
_reflns_number_total             9218
_reflns_number_gt                5120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-Area
_computing_cell_refinement       X-Area
_computing_data_reduction        X-Area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
The geometrical restrains were used for the refinement of the disordered terminal azido ligand, disordered acetonitrile molecule and uncoordinated azido ligand
;

_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)+(0.0374P)²+0.0000P] 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         9218
_refine_ls_number_parameters     757
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_restrained_S_all      0.853
_refine_ls_shift/su_max          0.002
_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
C1 C -0.0655(10) 1.0822(5) 0.8051(7) 0.076(4) Uani 1 1 d . . .
H1A H -0.0697 1.0557 0.8435 0.114 Uiso 1 1 calc R . .
H1B H -0.1319 1.0878 0.7844 0.114 Uiso 1 1 calc R . .
H1C H -0.0398 1.1179 0.8225 0.114 Uiso 1 1 calc R . .
C2 C 0.0200(9) 1.0924(4) 0.6917(6) 0.040(3) Uani 1 1 d . . .
C3 C -0.0295(10) 1.1447(4) 0.6826(7) 0.060(4) Uani 1 1 d . . .
H3 H -0.0753 1.1586 0.7151 0.072 Uiso 1 1 calc R . .
C4 C -0.0054(11) 1.1752(5) 0.6205(7) 0.069(4) Uani 1 1 d . . .
H4 H -0.0362 1.2102 0.6120 0.083 Uiso 1 1 calc R . .
C5 C 0.0586(11) 1.1554(4) 0.5754(7) 0.063(4) Uani 1 1 d . . .
H5 H 0.0728 1.1771 0.5358 0.075 Uiso 1 1 calc R . .
C6 C 0.1088(8) 1.1010(4) 0.5840(6) 0.036(3) Uani 1 1 d . . .
C7 C 0.0873(7) 1.0702(4) 0.6438(6) 0.031(2) Uani 1 1 d . . .
C8 C 0.1759(8) 1.0835(4) 0.5299(6) 0.042(3) Uani 1 1 d . . .
H8 H 0.1930 1.1111 0.4970 0.050 Uiso 1 1 calc R . .
C9 C 0.2805(9) 1.0263(4) 0.4598(6) 0.056(3) Uani 1 1 d . . .
H9A H 0.3508 1.0231 0.4757 0.067 Uiso 1 1 calc R . .
H9B H 0.2749 1.0597 0.4298 0.067 Uiso 1 1 calc R . .
C10 C 0.2521(11) 0.9745(5) 0.4175(6) 0.067(4) Uani 1 1 d . . .
H10A H 0.2830 0.9769 0.3716 0.080 Uiso 1 1 calc R . .
H10B H 0.1789 0.9737 0.4104 0.080 Uiso 1 1 calc R . .
C11 C 0.2863(10) 0.9192(5) 0.4538(6) 0.055(3) Uani 1 1 d . . .
H11A H 0.2817 0.8882 0.4201 0.065 Uiso 1 1 calc R . .
H11B H 0.3569 0.9229 0.4688 0.065 Uiso 1 1 calc R . .
C12 C 0.1960(9) 0.8531(4) 0.5226(6) 0.051(3) Uani 1 1 d . . .
H12 H 0.2141 0.8286 0.4863 0.061 Uiso 1 1 calc R . .
C13 C 0.1414(9) 0.8277(4) 0.5780(6) 0.044(3) Uani 1 1 d . . .
C14 C 0.1105(11) 0.7700(5) 0.5682(7) 0.068(4) Uani 1 1 d . . .
H14 H 0.1272 0.7509 0.5270 0.081 Uiso 1 1 calc R . .
C15 C 0.0566(11) 0.7425(5) 0.6187(7) 0.073(4) Uani 1 1 d . . .
H15 H 0.0359 0.7052 0.6109 0.087 Uiso 1 1 calc R . .
C16 C 0.0330(9) 0.7684(4) 0.6795(7) 0.057(3) Uani 1 1 d . . .
H16 H -0.0033 0.7489 0.7135 0.068 Uiso 1 1 calc R . .
C17 C 0.0628(8) 0.8240(4) 0.6914(6) 0.037(3) Uani 1 1 d . . .
C18 C 0.1174(8) 0.8551(4) 0.6423(5) 0.036(3) Uani 1 1 d . . .
C19 C -0.0113(9) 0.8231(4) 0.8058(6) 0.049(3) Uani 1 1 d . . .
H19A H -0.0211 0.8473 0.8459 0.074 Uiso 1 1 calc R . .
H19B H 0.0279 0.7905 0.8199 0.074 Uiso 1 1 calc R . .
H19C H -0.0763 0.8110 0.7874 0.074 Uiso 1 1 calc R . .
C40 C 0.1495(8) 0.9660(4) 0.8989(5) 0.034(2) Uani 1 1 d . A .
C21 C 0.3031(10) 0.8305(5) 0.7963(6) 0.065(4) Uani 1 1 d . A .
H21A H 0.3206 0.8696 0.8047 0.098 Uiso 1 1 calc R . .
H21B H 0.2615 0.8277 0.7544 0.098 Uiso 1 1 calc R . .
H21C H 0.3641 0.8087 0.7905 0.098 Uiso 1 1 calc R . .
C22 C 0.2174(8) 0.7515(4) 0.8521(6) 0.040(3) Uani 1 1 d . A .
C23 C 0.2421(10) 0.7158(5) 0.7986(6) 0.060(4) Uani 1 1 d . . .
H23 H 0.2830 0.7275 0.7619 0.072 Uiso 1 1 calc R . .
C24 C 0.2017(11) 0.6587(5) 0.8017(8) 0.076(5) Uani 1 1 d . . .
H24 H 0.2133 0.6335 0.7649 0.091 Uiso 1 1 calc R . .
C25 C 0.1495(10) 0.6423(5) 0.8551(7) 0.055(3) Uani 1 1 d . . .
H25 H 0.1253 0.6051 0.8556 0.066 Uiso 1 1 calc R . .
C26 C 0.1273(9) 0.6781(4) 0.9127(7) 0.048(3) Uani 1 1 d . . .
C27 C 0.1632(8) 0.7359(4) 0.9104(6) 0.043(3) Uani 1 1 d . . .
C28 C 0.0686(9) 0.6552(4) 0.9658(7) 0.050(3) Uani 1 1 d . . .
H28 H 0.0373 0.6206 0.9555 0.060 Uiso 1 1 calc R . .
C29 C -0.0174(10) 0.6465(5) 1.0750(7) 0.067(4) Uani 1 1 d . . .
H29A H -0.0315 0.6088 1.0563 0.080 Uiso 1 1 calc R . .
H29B H -0.0812 0.6671 1.0762 0.080 Uiso 1 1 calc R . .
C30 C 0.0254(11) 0.6408(5) 1.1497(7) 0.070(4) Uani 1 1 d . . .
H30A H -0.0150 0.6132 1.1749 0.083 Uiso 1 1 calc R . .
H30B H 0.0942 0.6262 1.1476 0.083 Uiso 1 1 calc R . .
C31 C 0.0272(10) 0.6955(5) 1.1910(7) 0.069(4) Uani 1 1 d . . .
H31A H -0.0398 0.7127 1.1886 0.083 Uiso 1 1 calc R . .
H31B H 0.0426 0.6870 1.2401 0.083 Uiso 1 1 calc R . .
C32 C 0.1652(9) 0.7572(4) 1.2115(6) 0.045(3) Uani 1 1 d . . .
H32 H 0.1613 0.7426 1.2569 0.054 Uiso 1 1 calc R . .
C33 C 0.2409(8) 0.8004(4) 1.1999(5) 0.034(3) Uani 1 1 d . . .
C34 C 0.3061(9) 0.8151(5) 1.2563(6) 0.048(3) Uani 1 1 d . . .
H34 H 0.3025 0.7941 1.2978 0.058 Uiso 1 1 calc R . .
C35 C 0.3736(10) 0.8580(5) 1.2534(7) 0.061(4) Uani 1 1 d . . .
H35 H 0.4173 0.8660 1.2912 0.074 Uiso 1 1 calc R . .
C36 C 0.3755(10) 0.8898(4) 1.1922(6) 0.058(3) Uani 1 1 d . . .
H36 H 0.4228 0.9190 1.1886 0.070 Uiso 1 1 calc R . .
C37 C 0.3110(9) 0.8798(4) 1.1375(6) 0.047(3) Uani 1 1 d . A .
C38 C 0.2436(9) 0.8328(4) 1.1370(6) 0.039(3) Uani 1 1 d . . .
C39 C 0.3552(10) 0.9656(4) 1.0755(7) 0.070(4) Uani 1 1 d . A .
H39A H 0.3448 0.9838 1.0307 0.104 Uiso 1 1 calc R . .
H39B H 0.4267 0.9605 1.0844 0.104 Uiso 1 1 calc R . .
H39C H 0.3271 0.9887 1.1120 0.104 Uiso 1 1 calc R . .
N1 N 0.2158(6) 1.0340(3) 0.5210(4) 0.039(2) Uani 1 1 d . . .
N2 N 0.2246(7) 0.9055(3) 0.5151(5) 0.044(2) Uani 1 1 d . . .
N3 N 0.0519(7) 0.6759(3) 1.0279(5) 0.049(3) Uani 1 1 d . A .
N4 N 0.1029(7) 0.7370(3) 1.1651(5) 0.044(2) Uani 1 1 d . A .
N6 N 0.3315(7) 0.9684(4) 0.6312(6) 0.056(3) Uani 1 1 d . . .
N7 N 0.4091(11) 0.9905(4) 0.6183(6) 0.062(3) Uani 1 1 d . . .
N8 N 0.4886(10) 1.0133(5) 0.6078(9) 0.118(6) Uani 1 1 d . . .
N9 N 0.0292(7) 0.9652(3) 0.5403(5) 0.043(2) Uani 1 1 d . . .
N10 N 0.0000 1.0000 0.5000 0.037(3) Uani 1 2 d S . .
N12 N 0.2692(7) 0.7102(3) 1.0664(5) 0.046(2) Uani 1 1 d . A .
N13 N 0.2910(7) 0.6799(3) 1.1139(5) 0.039(2) Uani 1 1 d . . .
N14 N 0.3109(8) 0.6495(4) 1.1605(5) 0.056(3) Uani 1 1 d . . .
N18 N 0.4025(10) 1.0073(4) 0.8589(7) 0.099(5) Uani 1 1 d DU . .
N19 N 0.3831(13) 1.0502(6) 0.8870(10) 0.175(7) Uani 1 1 d DU . .
N20 N 0.361(2) 1.0941(8) 0.9124(16) 0.288(16) Uani 1 1 d D . .
Ni1 Ni 0.18611(10) 0.96683(5) 0.58448(7) 0.0350(3) Uani 1 1 d . . .
Ni2 Ni 0.11589(11) 0.74975(5) 1.06113(7) 0.0388(4) Uani 1 1 d . . .
O1 O 0.0039(6) 1.0595(3) 0.7512(4) 0.046(2) Uani 1 1 d . . .
O2 O 0.1276(5) 1.0190(2) 0.6597(3) 0.0348(17) Uani 1 1 d . . .
O3 O 0.1450(5) 0.9072(2) 0.6575(3) 0.0330(17) Uani 1 1 d . . .
O4 O 0.0411(5) 0.8536(2) 0.7529(4) 0.0403(18) Uani 1 1 d . . .
O5 O 0.2486(6) 0.8091(3) 0.8548(4) 0.051(2) Uani 1 1 d . . .
O6 O 0.1439(5) 0.7738(2) 0.9604(3) 0.0374(18) Uani 1 1 d . A .
O7 O 0.1844(5) 0.8256(2) 1.0818(4) 0.0339(17) Uani 1 1 d . A .
O8 O 0.3059(6) 0.9112(3) 1.0747(4) 0.051(2) Uani 1 1 d . . .
O9 O 0.1459(6) 0.9174(2) 0.8661(3) 0.0427(19) Uani 1 1 d . . .
O10 O 0.1166(6) 1.0092(2) 0.8639(4) 0.049(2) Uani 1 1 d . . .
O11 O 0.1877(5) 0.9682(2) 0.9600(4) 0.0420(18) Uani 1 1 d . . .
O12 O 0.2646(6) 0.9711(4) 0.7598(4) 0.069(2) Uani 1 1 d . . .
O13 O -0.0806(6) 0.9501(3) 0.8184(4) 0.061(2) Uani 1 1 d . . .
O14 O -0.0630(5) 0.9490(3) 0.6701(3) 0.0429(18) Uani 1 1 d . . .
O15 O 0.3755(6) 0.9051(3) 0.9245(4) 0.059(2) Uani 1 1 d . . .
O16 O 0.0434(6) 0.8849(3) 0.9993(5) 0.070(3) Uani 1 1 d . . .
O17 O 0.3611(6) 0.8008(3) 0.9959(4) 0.053(2) Uani 1 1 d . . .
O21 O -0.1205(7) 0.9480(4) 0.9587(4) 0.088(3) Uani 1 1 d . . .
O22 O -0.2697(7) 0.9040(3) 0.7825(5) 0.077(3) Uani 1 1 d . . .
O23 O 0.4495(7) 1.1460(4) 1.0328(6) 0.104(4) Uani 1 1 d . . .
O24 O -0.4439(10) 0.9751(4) 0.7593(6) 0.131(4) Uani 1 1 d . . .
O25 O 0.1671(10) 1.1265(5) 0.8801(7) 0.152(5) Uani 1 1 d . . .
O32 O -0.0361(7) 0.7877(4) 1.0539(5) 0.060(3) Uani 0.50 1 d P A 1
C2S C -0.1447(19) 0.7540(10) 0.9344(14) 0.037(7) Uiso 0.50 1 d PD B 1
C1S C -0.2311(16) 0.7935(8) 0.9103(12) 0.063(7) Uiso 0.50 1 d PD B 1
N1S N -0.3006(14) 0.8100(7) 0.8809(10) 0.068(6) Uiso 0.50 1 d PD B 1
N15 N -0.0361(7) 0.7877(4) 1.0539(5) 0.060(3) Uani 0.50 1 d PD A 2
N16 N -0.0878(15) 0.7739(8) 1.0065(9) 0.074(8) Uani 0.50 1 d PD A 2
N17 N -0.1468(18) 0.7636(13) 0.9619(13) 0.136(19) Uani 0.50 1 d PD A 2
Gd1 Gd 0.08017(4) 0.960107(18) 0.75444(3) 0.03318(15) Uani 1 1 d . A .
Gd2 Gd 0.21858(4) 0.865344(18) 0.96814(3) 0.03580(15) Uani 1 1 d . A .


_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
C1 O1 1.483(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C7 1.382(13) . ?
C2 O1 1.386(11) . ?
C2 C3 1.401(13) . ?
C3 C4 1.419(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.297(16) . ?
C4 H4 0.9300 . ?
C5 C6 1.448(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(13) . ?
C6 C8 1.426(14) . ?
C7 O2 1.348(10) . ?
C8 N1 1.290(11) . ?
C8 H8 0.9300 . ?
C9 N1 1.464(13) . ?
C9 C10 1.502(15) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.534(15) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N2 1.467(13) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.297(12) . ?
C12 C13 1.416(14) . ?
C12 H12 0.9300 . ?
C13 C18 1.421(14) . ?
C13 C14 1.428(14) . ?
C14 C15 1.363(16) . ?
C14 H14 0.9300 . ?
C15 C16 1.347(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.382(13) . ?
C16 H16 0.9300 . ?
C17 O4 1.391(11) . ?
C17 C18 1.394(13) . ?
C18 O3 1.309(10) . ?
C19 O4 1.422(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C40 O11 1.254(10) . ?
C40 O10 1.285(11) . ?
C40 O9 1.302(10) . ?
C40 Gd2 2.847(9) . ?
C40 Gd1 2.875(10) . ?
C21 O5 1.424(12) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.360(13) . ?
C22 C27 1.376(14) . ?
C22 O5 1.415(12) . ?
C23 C24 1.445(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.293(16) . ?
C24 H24 0.9300 . ?
C25 C26 1.414(14) . ?
C25 H25 0.9300 . ?
C26 C28 1.389(15) . ?
C26 C27 1.441(14) . ?
C27 O6 1.329(11) . ?
C28 N3 1.298(13) . ?
C28 H28 0.9300 . ?
C29 N3 1.462(13) . ?
C29 C30 1.521(16) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.505(15) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 N4 1.483(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N4 1.283(13) . ?
C32 C33 1.443(14) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(14) . ?
C33 C38 1.416(14) . ?
C34 C35 1.346(15) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.349(15) . ?
C36 H36 0.9300 . ?
C37 O8 1.402(12) . ?
C37 C38 1.416(14) . ?
C38 O7 1.304(12) . ?
C39 O8 1.434(11) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N1 Ni1 2.028(7) . ?
N2 Ni1 2.023(8) . ?
N3 Ni2 2.025(9) . ?
N4 Ni2 2.004(9) . ?
N6 N7 1.175(13) . ?
N6 Ni1 2.093(10) . ?
N7 N8 1.195(15) . ?
N9 N10 1.180(8) . ?
N9 Ni1 2.213(9) . ?
N10 N9 1.180(8) 3_576 ?
N12 N13 1.180(11) . ?
N12 Ni2 2.221(9) . ?
N13 N14 1.163(11) . ?
N18 N19 1.172(5) . ?
N19 N20 1.175(5) . ?
Ni1 O2 2.043(6) . ?
Ni1 O3 2.051(6) . ?
Ni1 Gd1 3.5383(14) . ?
Ni2 O6 2.032(7) . ?
Ni2 O7 2.032(6) . ?
Ni2 O32 2.191(9) . ?
Ni2 Gd2 3.5228(13) . ?
O1 Gd1 2.545(6) . ?
O2 Gd1 2.360(6) . ?
O3 Gd1 2.389(6) . ?
O4 Gd1 2.557(6) . ?
O5 Gd2 2.561(7) . ?
O6 Gd2 2.370(6) . ?
O7 Gd2 2.399(6) . ?
O8 Gd2 2.545(7) . ?
O9 Gd2 2.466(6) . ?
O9 Gd1 2.485(7) . ?
O10 Gd1 2.414(7) . ?
O11 Gd2 2.456(6) . ?
O12 Gd1 2.440(8) . ?
O13 Gd1 2.469(8) . ?
O14 Gd1 2.461(7) . ?
O15 Gd2 2.425(7) . ?
O16 Gd2 2.432(8) . ?
O17 Gd2 2.461(7) . ?
C2S C1S 1.531(5) . ?
C1S N1S 1.132(5) . ?
N16 N17 1.164(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C7 C2 O1 115.7(8) . . ?
C7 C2 C3 123.4(10) . . ?
O1 C2 C3 120.9(10) . . ?
C2 C3 C4 115.9(11) . . ?
C2 C3 H3 122.0 . . ?
C4 C3 H3 122.0 . . ?
C5 C4 C3 121.5(11) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 122.9(12) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C8 125.4(8) . . ?
C7 C6 C5 117.1(10) . . ?
C8 C6 C5 117.5(10) . . ?
O2 C7 C6 124.6(9) . . ?
O2 C7 C2 116.4(9) . . ?
C6 C7 C2 119.1(8) . . ?
N1 C8 C6 127.8(9) . . ?
N1 C8 H8 116.1 . . ?
C6 C8 H8 116.1 . . ?
N1 C9 C10 112.4(9) . . ?
N1 C9 H9A 109.1 . . ?
C10 C9 H9A 109.1 . . ?
N1 C9 H9B 109.1 . . ?
C10 C9 H9B 109.1 . . ?
H9A C9 H9B 107.9 . . ?
C9 C10 C11 112.4(10) . . ?
C9 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C9 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.9 . . ?
N2 C11 C10 112.4(10) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N2 C12 C13 129.3(10) . . ?
N2 C12 H12 115.3 . . ?
C13 C12 H12 115.3 . . ?
C12 C13 C18 124.7(9) . . ?
C12 C13 C14 116.9(11) . . ?
C18 C13 C14 118.4(10) . . ?
C15 C14 C13 120.7(11) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 121.3(10) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.9(11) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 O4 123.2(10) . . ?
C16 C17 C18 122.3(10) . . ?
O4 C17 C18 114.4(8) . . ?
O3 C18 C17 119.2(9) . . ?
O3 C18 C13 123.3(9) . . ?
C17 C18 C13 117.5(8) . . ?
O4 C19 H19A 109.5 . . ?
O4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O11 C40 O10 124.8(8) . . ?
O11 C40 O9 119.1(8) . . ?
O10 C40 O9 116.0(9) . . ?
O11 C40 Gd2 59.3(5) . . ?
O10 C40 Gd2 175.9(7) . . ?
O9 C40 Gd2 59.9(5) . . ?
O11 C40 Gd1 174.9(8) . . ?
O10 C40 Gd1 56.4(5) . . ?
O9 C40 Gd1 59.6(5) . . ?
Gd2 C40 Gd1 119.5(3) . . ?
O5 C21 H21A 109.5 . . ?
O5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 124.7(11) . . ?
C23 C22 O5 123.0(11) . . ?
C27 C22 O5 112.3(9) . . ?
C22 C23 C24 116.8(12) . . ?
C22 C23 H23 121.6 . . ?
C24 C23 H23 121.6 . . ?
C25 C24 C23 120.6(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 123.2(12) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
C28 C26 C25 117.0(11) . . ?
C28 C26 C27 125.1(11) . . ?
C25 C26 C27 117.8(12) . . ?
O6 C27 C22 120.3(9) . . ?
O6 C27 C26 122.9(11) . . ?
C22 C27 C26 116.8(11) . . ?
N3 C28 C26 128.2(10) . . ?
N3 C28 H28 115.9 . . ?
C26 C28 H28 115.9 . . ?
N3 C29 C30 112.7(10) . . ?
N3 C29 H29A 109.0 . . ?
C30 C29 H29A 109.0 . . ?
N3 C29 H29B 109.0 . . ?
C30 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C31 C30 C29 114.4(10) . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30B 108.7 . . ?
C29 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
N4 C31 C30 113.2(10) . . ?
N4 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
N4 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.8 . . ?
N4 C32 C33 126.2(10) . . ?
N4 C32 H32 116.9 . . ?
C33 C32 H32 116.9 . . ?
C34 C33 C38 119.1(10) . . ?
C34 C33 C32 118.1(10) . . ?
C38 C33 C32 122.4(10) . . ?
C35 C34 C33 123.2(11) . . ?
C35 C34 H34 118.4 . . ?
C33 C34 H34 118.4 . . ?
C34 C35 C36 117.6(12) . . ?
C34 C35 H35 121.2 . . ?
C36 C35 H35 121.2 . . ?
C37 C36 C35 122.0(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 O8 125.5(10) . . ?
C36 C37 C38 121.8(11) . . ?
O8 C37 C38 112.6(10) . . ?
O7 C38 C33 125.6(10) . . ?
O7 C38 C37 118.1(10) . . ?
C33 C38 C37 116.0(11) . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C8 N1 C9 117.2(8) . . ?
C8 N1 Ni1 122.9(7) . . ?
C9 N1 Ni1 119.8(6) . . ?
C12 N2 C11 117.5(9) . . ?
C12 N2 Ni1 122.1(8) . . ?
C11 N2 Ni1 120.4(6) . . ?
C28 N3 C29 119.6(10) . . ?
C28 N3 Ni2 121.9(7) . . ?
C29 N3 Ni2 118.5(8) . . ?
C32 N4 C31 116.1(10) . . ?
C32 N4 Ni2 123.6(8) . . ?
C31 N4 Ni2 119.7(8) . . ?
N7 N6 Ni1 135.2(9) . . ?
N6 N7 N8 177.5(15) . . ?
N10 N9 Ni1 121.5(6) . . ?
N9 N10 N9 180.0(9) 3_576 . ?
N13 N12 Ni2 119.6(8) . . ?
N14 N13 N12 178.8(12) . . ?
N18 N19 N20 177(3) . . ?
N2 Ni1 N1 96.7(3) . . ?
N2 Ni1 O2 169.8(3) . . ?
N1 Ni1 O2 91.5(3) . . ?
N2 Ni1 O3 91.4(3) . . ?
N1 Ni1 O3 171.7(3) . . ?
O2 Ni1 O3 80.3(2) . . ?
N2 Ni1 N6 92.9(4) . . ?
N1 Ni1 N6 93.1(4) . . ?
O2 Ni1 N6 92.7(3) . . ?
O3 Ni1 N6 88.6(3) . . ?
N2 Ni1 N9 89.1(3) . . ?
N1 Ni1 N9 88.7(3) . . ?
O2 Ni1 N9 85.1(3) . . ?
O3 Ni1 N9 89.3(3) . . ?
N6 Ni1 N9 177.2(4) . . ?
N2 Ni1 Gd1 131.9(3) . . ?
N1 Ni1 Gd1 131.2(2) . . ?
O2 Ni1 Gd1 39.70(16) . . ?
O3 Ni1 Gd1 40.62(16) . . ?
N6 Ni1 Gd1 89.3(3) . . ?
N9 Ni1 Gd1 87.9(2) . . ?
N4 Ni2 N3 97.7(4) . . ?
N4 Ni2 O6 170.5(3) . . ?
N3 Ni2 O6 91.6(3) . . ?
N4 Ni2 O7 89.3(3) . . ?
N3 Ni2 O7 172.9(3) . . ?
O6 Ni2 O7 81.3(3) . . ?
N4 Ni2 O32 91.6(4) . . ?
N3 Ni2 O32 87.5(4) . . ?
O6 Ni2 O32 90.5(3) . . ?
O7 Ni2 O32 93.2(3) . . ?
N4 Ni2 N12 89.3(3) . . ?
N3 Ni2 N12 91.5(3) . . ?
O6 Ni2 N12 88.8(3) . . ?
O7 Ni2 N12 87.7(3) . . ?
O32 Ni2 N12 178.8(4) . . ?
N4 Ni2 Gd2 130.4(3) . . ?
N3 Ni2 Gd2 131.8(3) . . ?
O6 Ni2 Gd2 40.27(17) . . ?
O7 Ni2 Gd2 41.14(19) . . ?
O32 Ni2 Gd2 90.7(2) . . ?
N12 Ni2 Gd2 89.4(2) . . ?
C2 O1 C1 117.7(8) . . ?
C2 O1 Gd1 117.8(6) . . ?
C1 O1 Gd1 124.1(6) . . ?
C7 O2 Ni1 122.1(6) . . ?
C7 O2 Gd1 125.9(6) . . ?
Ni1 O2 Gd1 106.7(2) . . ?
C18 O3 Ni1 124.5(6) . . ?
C18 O3 Gd1 123.8(6) . . ?
Ni1 O3 Gd1 105.4(2) . . ?
C17 O4 C19 116.6(7) . . ?
C17 O4 Gd1 117.1(5) . . ?
C19 O4 Gd1 125.8(6) . . ?
C22 O5 C21 117.4(8) . . ?
C22 O5 Gd2 118.4(6) . . ?
C21 O5 Gd2 123.9(6) . . ?
C27 O6 Ni2 121.6(6) . . ?
C27 O6 Gd2 124.6(6) . . ?
Ni2 O6 Gd2 106.1(3) . . ?
C38 O7 Ni2 121.7(6) . . ?
C38 O7 Gd2 123.4(6) . . ?
Ni2 O7 Gd2 105.0(3) . . ?
C37 O8 C39 116.5(8) . . ?
C37 O8 Gd2 117.7(6) . . ?
C39 O8 Gd2 125.7(6) . . ?
C40 O9 Gd2 92.9(6) . . ?
C40 O9 Gd1 93.5(5) . . ?
Gd2 O9 Gd1 173.0(3) . . ?
C40 O10 Gd1 97.2(5) . . ?
C40 O11 Gd2 94.7(5) . . ?
N1S C1S C2S 160.7(18) . . ?
O2 Gd1 O3 67.49(18) . . ?
O2 Gd1 O10 108.8(2) . . ?
O3 Gd1 O10 147.4(3) . . ?
O2 Gd1 O12 72.1(2) . . ?
O3 Gd1 O12 73.6(3) . . ?
O10 Gd1 O12 74.5(3) . . ?
O2 Gd1 O14 77.1(2) . . ?
O3 Gd1 O14 74.0(2) . . ?
O10 Gd1 O14 138.2(2) . . ?
O12 Gd1 O14 141.8(2) . . ?
O2 Gd1 O13 132.1(2) . . ?
O3 Gd1 O13 130.5(2) . . ?
O10 Gd1 O13 77.4(3) . . ?
O12 Gd1 O13 148.2(3) . . ?
O14 Gd1 O13 70.0(2) . . ?
O2 Gd1 O9 142.5(2) . . ?
O3 Gd1 O9 108.8(2) . . ?
O10 Gd1 O9 53.2(2) . . ?
O12 Gd1 O9 71.2(2) . . ?
O14 Gd1 O9 139.5(2) . . ?
O13 Gd1 O9 80.2(2) . . ?
O2 Gd1 O1 63.4(2) . . ?
O3 Gd1 O1 127.3(2) . . ?
O10 Gd1 O1 69.7(2) . . ?
O12 Gd1 O1 107.2(3) . . ?
O14 Gd1 O1 77.6(2) . . ?
O13 Gd1 O1 76.0(2) . . ?
O9 Gd1 O1 121.5(2) . . ?
O2 Gd1 O4 128.4(2) . . ?
O3 Gd1 O4 63.6(2) . . ?
O10 Gd1 O4 121.0(2) . . ?
O12 Gd1 O4 107.7(3) . . ?
O14 Gd1 O4 74.8(2) . . ?
O13 Gd1 O4 74.8(2) . . ?
O9 Gd1 O4 71.4(2) . . ?
O1 Gd1 O4 145.2(2) . . ?
O2 Gd1 C40 127.8(2) . . ?
O3 Gd1 C40 130.3(2) . . ?
O10 Gd1 C40 26.3(2) . . ?
O12 Gd1 C40 70.0(3) . . ?
O14 Gd1 C40 148.2(3) . . ?
O13 Gd1 C40 78.2(3) . . ?
O9 Gd1 C40 26.9(2) . . ?
O1 Gd1 C40 95.6(2) . . ?
O4 Gd1 C40 96.8(2) . . ?
O2 Gd1 Ni1 33.56(14) . . ?
O3 Gd1 Ni1 33.98(13) . . ?
O10 Gd1 Ni1 133.32(18) . . ?
O12 Gd1 Ni1 67.97(18) . . ?
O14 Gd1 Ni1 73.88(16) . . ?
O13 Gd1 Ni1 143.83(18) . . ?
O9 Gd1 Ni1 131.14(17) . . ?
O1 Gd1 Ni1 95.65(16) . . ?
O4 Gd1 Ni1 96.65(16) . . ?
C40 Gd1 Ni1 138.0(2) . . ?
O6 Gd2 O7 67.5(2) . . ?
O6 Gd2 O15 133.1(2) . . ?
O7 Gd2 O15 129.2(3) . . ?
O6 Gd2 O16 78.1(2) . . ?
O7 Gd2 O16 70.2(2) . . ?
O15 Gd2 O16 145.7(2) . . ?
O6 Gd2 O11 145.3(2) . . ?
O7 Gd2 O11 114.0(2) . . ?
O15 Gd2 O11 74.9(2) . . ?
O16 Gd2 O11 70.9(2) . . ?
O6 Gd2 O17 76.5(2) . . ?
O7 Gd2 O17 73.9(2) . . ?
O15 Gd2 O17 70.2(2) . . ?
O16 Gd2 O17 141.8(2) . . ?
O11 Gd2 O17 138.2(2) . . ?
O6 Gd2 O9 104.4(2) . . ?
O7 Gd2 O9 145.2(2) . . ?
O15 Gd2 O9 82.0(2) . . ?
O16 Gd2 O9 75.0(3) . . ?
O11 Gd2 O9 53.2(2) . . ?
O17 Gd2 O9 139.1(2) . . ?
O6 Gd2 O8 127.9(2) . . ?
O7 Gd2 O8 62.7(2) . . ?
O15 Gd2 O8 74.6(3) . . ?
O16 Gd2 O8 98.2(3) . . ?
O11 Gd2 O8 72.8(2) . . ?
O17 Gd2 O8 76.2(2) . . ?
O9 Gd2 O8 125.1(2) . . ?
O6 Gd2 O5 63.2(2) . . ?
O7 Gd2 O5 125.9(2) . . ?
O15 Gd2 O5 76.5(3) . . ?
O16 Gd2 O5 117.6(3) . . ?
O11 Gd2 O5 118.9(2) . . ?
O17 Gd2 O5 74.4(2) . . ?
O9 Gd2 O5 70.2(2) . . ?
O8 Gd2 O5 144.2(3) . . ?
O6 Gd2 C40 126.8(3) . . ?
O7 Gd2 C40 132.4(2) . . ?
O15 Gd2 C40 77.8(3) . . ?
O16 Gd2 C40 70.1(3) . . ?
O11 Gd2 C40 26.0(2) . . ?
O17 Gd2 C40 147.8(3) . . ?
O9 Gd2 C40 27.2(2) . . ?
O8 Gd2 C40 98.6(2) . . ?
O5 Gd2 C40 95.5(2) . . ?
O6 Gd2 Ni2 33.66(16) . . ?
O7 Gd2 Ni2 33.86(15) . . ?
O15 Gd2 Ni2 143.60(17) . . ?
O16 Gd2 Ni2 69.54(16) . . ?
O11 Gd2 Ni2 136.61(16) . . ?
O17 Gd2 Ni2 73.42(17) . . ?
O9 Gd2 Ni2 128.95(16) . . ?
O8 Gd2 Ni2 95.79(16) . . ?
O5 Gd2 Ni2 95.04(16) . . ?
C40 Gd2 Ni2 138.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.849
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_full 0.849
_refine_diff_density_max         1.482
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 986981'
