#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:31:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180014 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/08/7030834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7030834
loop_
_publ_author_name
'Pasatoiu, Traian D.'
'Ghirri, Alberto'
'Madalan, Augustin M.'
'Affronte, Marco'
'Andruh, Marius'
_publ_section_title
;
 Octanuclear [Ni(II)4Ln(III)4] complexes. Synthesis, crystal structures
 and magnetocaloric properties.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9136
_journal_page_last               9142
_journal_paper_doi               10.1039/c4dt00515e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C78 H130 N32 Ni4 O47 Sm4'
_chemical_formula_weight         3104.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.216(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.1410(4)
_cell_length_b                   23.4741(8)
_cell_length_c                   19.0068(5)
_cell_measurement_reflns_used    33187
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.31
_cell_volume                     5861.8(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_unetI/netI     0.0583
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            52745
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.6197
_exptl_absorpt_correction_T_min  0.3332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3116
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.448
_refine_diff_density_min         -1.883
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     766
_refine_ls_number_reflns         13082
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0868P)²+9.5137P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1490
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                10419
_reflns_number_total             13082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00515e2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7030834--7030835.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7030834
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'
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 . . .
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'
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
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) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
