#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316670.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_4316670
loop_
_publ_author_name
'Arpita Jana'
'Samit Majumder'
'Luca Carrella'
'Malabika Nayak'
'Thomas Weyhermueller'
'Supriya Dutta'
'Dieter Schollmeyer'
'Eva Rentschler'
'Rajesh Koner'
'Sasankasekhar Mohanta'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Diphenoxo-Bridged
 CuIILnIII and NiII(Low-Spin)LnIII Compounds Derived from a Compartmental
 Ligand (Ln = Ce-Yb)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9012
_journal_page_last               9025
_journal_paper_doi               10.1021/ic101445n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C51 H62 N10 Ni2 O27 Sm2'
_chemical_formula_weight         1665.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.909(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.469(3)
_cell_length_b                   24.389(4)
_cell_length_c                   16.026(3)
_cell_measurement_temperature    296(2)
_cell_volume                     6089.7(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'π and ω 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  0.1573
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69507
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.6109
_exptl_absorpt_correction_T_min  0.4804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.861
_refine_diff_density_min         -2.990
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0719
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                6101
_reflns_number_total             10768
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101445n_si_001_10.cif
_cod_data_source_block           16
_cod_original_cell_volume        6089.5(18)
_cod_database_code               4316670
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C2 C 0.8572(7) 0.4923(5) -0.0280(7) 0.047(3) Uani 1 1 d . . .
C3 C 0.8128(7) 0.4730(5) -0.1134(7) 0.047(3) Uani 1 1 d . . .
C4 C 0.8244(8) 0.4995(6) -0.1862(8) 0.063(3) Uani 1 1 d . . .
H4 H 0.7928 0.4880 -0.2428 0.075 Uiso 1 1 calc R . .
C5 C 0.8817(8) 0.5423(5) -0.1757(7) 0.058(3) Uani 1 1 d . . .
H5 H 0.8919 0.5581 -0.2242 0.069 Uiso 1 1 calc R . .
C6 C 0.9232(8) 0.5610(5) -0.0918(7) 0.055(3) Uani 1 1 d . . .
H6 H 0.9601 0.5909 -0.0842 0.066 Uiso 1 1 calc R . .
C7 C 0.9116(7) 0.5362(5) -0.0168(7) 0.045(3) Uani 1 1 d . . .
C8 C 0.9546(7) 0.5616(5) 0.0668(7) 0.047(3) Uani 1 1 d . . .
H8 H 0.9934 0.5897 0.0692 0.056 Uiso 1 1 calc R . .
C10 C 0.9901(7) 0.5723(5) 0.2278(7) 0.055(3) Uani 1 1 d . . .
H10 H 1.0345 0.5459 0.2589 0.065 Uiso 1 1 calc R . .
C11 C 1.0349(9) 0.6254(5) 0.2261(7) 0.062(3) Uani 1 1 d . . .
H11A H 0.9941 0.6522 0.1920 0.074 Uiso 1 1 calc R . .
H11B H 1.0788 0.6202 0.1985 0.074 Uiso 1 1 calc R . .
C12 C 1.0757(8) 0.6459(6) 0.3199(8) 0.066(4) Uani 1 1 d . . .
H12A H 1.1216 0.6212 0.3512 0.079 Uiso 1 1 calc R . .
H12B H 1.1006 0.6818 0.3185 0.079 Uiso 1 1 calc R . .
C13 C 1.0117(9) 0.6498(6) 0.3694(9) 0.072(4) Uani 1 1 d . . .
H13A H 0.9694 0.6777 0.3420 0.086 Uiso 1 1 calc R . .
H13B H 1.0414 0.6612 0.4296 0.086 Uiso 1 1 calc R . .
C14 C 0.9649(8) 0.5949(5) 0.3709(7) 0.056(3) Uani 1 1 d . . .
H14A H 1.0051 0.5682 0.4063 0.067 Uiso 1 1 calc R . .
H14B H 0.9199 0.6004 0.3970 0.067 Uiso 1 1 calc R . .
C15 C 0.9257(7) 0.5737(5) 0.2757(7) 0.055(3) Uani 1 1 d . . .
H15 H 0.8805 0.5995 0.2443 0.066 Uiso 1 1 calc R . .
C17 C 0.8705(7) 0.4943(5) 0.3280(7) 0.056(3) Uani 1 1 d . . .
H17 H 0.8849 0.5121 0.3821 0.067 Uiso 1 1 calc R . .
C18 C 0.8311(7) 0.4407(5) 0.3209(7) 0.049(3) Uani 1 1 d . . .
C19 C 0.8257(8) 0.4168(6) 0.3976(8) 0.062(3) Uani 1 1 d . . .
H19 H 0.8458 0.4358 0.4507 0.075 Uiso 1 1 calc R . .
C20 C 0.7910(9) 0.3651(6) 0.3959(9) 0.073(4) Uani 1 1 d . . .
H20 H 0.7875 0.3491 0.4473 0.088 Uiso 1 1 calc R . .
C21 C 0.7613(8) 0.3376(6) 0.3157(9) 0.067(4) Uani 1 1 d . . .
H21 H 0.7406 0.3020 0.3138 0.080 Uiso 1 1 calc R . .
C22 C 0.7625(7) 0.3624(5) 0.2397(7) 0.050(3) Uani 1 1 d . . .
C23 C 0.8001(7) 0.4143(5) 0.2405(7) 0.042(3) Uani 1 1 d . . .
C26 C 0.6941(8) 0.4174(6) -0.1976(8) 0.076(4) Uani 1 1 d . . .
H26A H 0.6679 0.3824 -0.1929 0.091 Uiso 1 1 calc R . .
H26B H 0.7193 0.4145 -0.2444 0.091 Uiso 1 1 calc R . .
C27 C 0.6249(9) 0.4622(7) -0.2211(10) 0.094(5) Uani 1 1 d . . .
H27A H 0.6057 0.4687 -0.1714 0.140 Uiso 1 1 calc R . .
H27B H 0.5772 0.4504 -0.2705 0.140 Uiso 1 1 calc R . .
H27C H 0.6484 0.4953 -0.2360 0.140 Uiso 1 1 calc R . .
C32 C 0.7900(7) 0.6949(4) 0.3805(7) 0.045(3) Uani 1 1 d . . .
C33 C 0.8381(7) 0.7065(5) 0.4667(7) 0.045(3) Uani 1 1 d . . .
C34 C 0.8920(8) 0.7516(6) 0.4860(8) 0.067(4) Uani 1 1 d . . .
H34 H 0.9265 0.7588 0.5435 0.080 Uiso 1 1 calc R . .
C35 C 0.8934(9) 0.7857(6) 0.4174(9) 0.072(4) Uani 1 1 d . . .
H35 H 0.9281 0.8167 0.4303 0.087 Uiso 1 1 calc R . .
C36 C 0.8480(9) 0.7761(5) 0.3354(9) 0.063(4) Uani 1 1 d . . .
H36 H 0.8506 0.8005 0.2917 0.076 Uiso 1 1 calc R . .
C37 C 0.7952(8) 0.7292(5) 0.3120(8) 0.054(3) Uani 1 1 d . . .
C38 C 0.7516(8) 0.7154(5) 0.2196(8) 0.059(3) Uani 1 1 d . . .
H38 H 0.7468 0.7428 0.1779 0.071 Uiso 1 1 calc R . .
C40 C 0.6813(8) 0.6580(5) 0.0965(7) 0.061(3) Uani 1 1 d . . .
H40 H 0.6192 0.6634 0.0807 0.073 Uiso 1 1 calc R . .
C41 C 0.7121(9) 0.6917(6) 0.0331(7) 0.069(4) Uani 1 1 d . . .
H41A H 0.7741 0.6894 0.0497 0.083 Uiso 1 1 calc R . .
H41B H 0.6967 0.7298 0.0361 0.083 Uiso 1 1 calc R . .
C42 C 0.6711(9) 0.6702(6) -0.0615(8) 0.073(4) Uani 1 1 d . . .
H42A H 0.6096 0.6762 -0.0797 0.088 Uiso 1 1 calc R . .
H42B H 0.6934 0.6909 -0.1010 0.088 Uiso 1 1 calc R . .
C43 C 0.6881(9) 0.6109(6) -0.0698(8) 0.070(4) Uani 1 1 d . . .
H43A H 0.7492 0.6053 -0.0575 0.084 Uiso 1 1 calc R . .
H43B H 0.6589 0.5991 -0.1298 0.084 Uiso 1 1 calc R . .
C44 C 0.6571(8) 0.5757(5) -0.0054(7) 0.060(3) Uani 1 1 d . . .
H44A H 0.5951 0.5776 -0.0220 0.072 Uiso 1 1 calc R . .
H44B H 0.6733 0.5378 -0.0086 0.072 Uiso 1 1 calc R . .
C45 C 0.6973(8) 0.5969(5) 0.0887(7) 0.054(3) Uani 1 1 d . . .
H45 H 0.7595 0.5921 0.1040 0.064 Uiso 1 1 calc R . .
C47 C 0.6334(7) 0.5233(5) 0.1478(7) 0.054(3) Uani 1 1 d . . .
H47 H 0.6203 0.5070 0.0926 0.065 Uiso 1 1 calc R . .
C48 C 0.6098(7) 0.4946(5) 0.2158(7) 0.048(3) Uani 1 1 d . . .
C49 C 0.5613(8) 0.4476(6) 0.1916(8) 0.067(4) Uani 1 1 d . . .
H49 H 0.5470 0.4347 0.1340 0.080 Uiso 1 1 calc R . .
C50 C 0.5342(8) 0.4198(6) 0.2519(9) 0.069(4) Uani 1 1 d . . .
H50 H 0.5023 0.3878 0.2355 0.083 Uiso 1 1 calc R . .
C51 C 0.5547(8) 0.4398(5) 0.3393(8) 0.063(3) Uani 1 1 d . . .
H51 H 0.5342 0.4222 0.3800 0.075 Uiso 1 1 calc R . .
C52 C 0.6049(7) 0.4850(4) 0.3623(6) 0.038(3) Uani 1 1 d . . .
C53 C 0.6315(7) 0.5146(5) 0.3039(7) 0.045(3) Uani 1 1 d . . .
C56 C 0.8948(8) 0.6672(6) 0.6133(8) 0.065(4) Uani 1 1 d . . .
H56A H 0.8754 0.6439 0.6522 0.078 Uiso 1 1 calc R . .
H56B H 0.9042 0.7037 0.6387 0.078 Uiso 1 1 calc R . .
C57 C 0.9770(8) 0.6454(7) 0.6073(9) 0.079(4) Uani 1 1 d . . .
H57A H 0.9672 0.6102 0.5791 0.119 Uiso 1 1 calc R . .
H57B H 1.0176 0.6419 0.6655 0.119 Uiso 1 1 calc R . .
H57C H 0.9991 0.6702 0.5734 0.119 Uiso 1 1 calc R . .
C59 C 0.6135(9) 0.4736(5) 0.5179(8) 0.064(4) Uani 1 1 d . . .
H59A H 0.5545 0.4609 0.4971 0.076 Uiso 1 1 calc R . .
H59B H 0.6206 0.4967 0.5690 0.076 Uiso 1 1 calc R . .
C60 C 0.6725(10) 0.4251(6) 0.5444(9) 0.082(4) Uani 1 1 d . . .
H60A H 0.6752 0.4066 0.4925 0.123 Uiso 1 1 calc R . .
H60B H 0.6512 0.4004 0.5791 0.123 Uiso 1 1 calc R . .
H60C H 0.7289 0.4374 0.5785 0.123 Uiso 1 1 calc R . .
C61 C 0.5150(15) 0.7309(10) 0.2096(13) 0.159(10) Uani 1 1 d . . .
H61A H 0.5519 0.7004 0.2092 0.238 Uiso 1 1 calc R . .
H61B H 0.4649 0.7179 0.2217 0.238 Uiso 1 1 calc R . .
H61C H 0.5451 0.7565 0.2544 0.238 Uiso 1 1 calc R . .
C62 C 0.4888(18) 0.7584(9) 0.1221(18) 0.132(8) Uani 1 1 d . . .
C63 C 0.4173(15) 0.7894(8) 0.0905(15) 0.148(9) Uani 1 1 d . . .
H63A H 0.4307 0.8222 0.0644 0.221 Uiso 1 1 calc R . .
H63B H 0.3964 0.7991 0.1380 0.221 Uiso 1 1 calc R . .
H63C H 0.3740 0.7691 0.0468 0.221 Uiso 1 1 calc R . .
N9 N 0.9411(6) 0.5467(4) 0.1402(5) 0.046(2) Uani 1 1 d . . .
N16 N 0.8870(6) 0.5187(4) 0.2644(5) 0.047(2) Uani 1 1 d . . .
N39 N 0.7194(6) 0.6685(4) 0.1914(6) 0.049(2) Uani 1 1 d . . .
N40 N 0.6028(8) 0.3904(5) -0.0314(8) 0.070(3) Uani 1 1 d . . .
N46 N 0.6715(6) 0.5703(4) 0.1599(5) 0.048(2) Uani 1 1 d . . .
N50 N 0.9237(8) 0.3065(6) 0.1543(8) 0.067(3) Uani 1 1 d . . .
N60 N 0.8582(8) 0.3123(5) -0.0810(7) 0.067(3) Uani 1 1 d . . .
N70 N 0.6528(8) 0.6340(5) 0.6356(7) 0.077(3) Uani 1 1 d . . .
N80 N 0.5249(11) 0.6523(9) 0.3932(10) 0.102(5) Uani 1 1 d . . .
N90 N 0.8322(8) 0.5321(5) 0.5679(7) 0.073(3) Uani 1 1 d . . .
Ni1 Ni 0.86922(9) 0.49195(6) 0.15320(9) 0.0453(4) Uani 1 1 d . . .
Ni2 Ni 0.70266(9) 0.61224(6) 0.26083(9) 0.0436(4) Uani 1 1 d . . .
O1 O 0.8458(5) 0.4643(3) 0.0391(4) 0.0481(19) Uani 1 1 d . . .
O24 O 0.8019(5) 0.4339(3) 0.1639(5) 0.0495(19) Uani 1 1 d . . .
O25 O 0.7606(5) 0.4291(3) -0.1157(5) 0.058(2) Uani 1 1 d . . .
O28 O 0.7329(5) 0.3373(3) 0.1569(5) 0.061(2) Uani 1 1 d . . .
O31 O 0.7417(5) 0.6504(3) 0.3663(4) 0.051(2) Uani 1 1 d . . .
O41 O 0.6395(6) 0.3471(4) -0.0432(6) 0.068(2) Uani 1 1 d . . .
O42 O 0.6516(6) 0.4281(4) 0.0107(5) 0.065(2) Uani 1 1 d . . .
O43 O 0.5256(7) 0.3957(5) -0.0579(8) 0.103(4) Uani 1 1 d . . .
O51 O 0.8612(6) 0.2867(4) 0.0981(6) 0.062(2) Uani 1 1 d . . .
O52 O 0.9276(6) 0.3587(5) 0.1557(6) 0.069(2) Uani 1 1 d . . .
O53 O 0.9782(7) 0.2798(5) 0.2091(6) 0.095(3) Uani 1 1 d . . .
O54 O 0.6773(5) 0.5596(3) 0.3322(4) 0.0472(19) Uani 1 1 d . . .
O55 O 0.8281(5) 0.6696(3) 0.5268(5) 0.053(2) Uani 1 1 d . . .
O58 O 0.6304(5) 0.5056(3) 0.4492(5) 0.059(2) Uani 1 1 d . . .
O61 O 0.9013(5) 0.3518(4) -0.0334(5) 0.061(2) Uani 1 1 d . . .
O62 O 0.7795(6) 0.3067(4) -0.0855(6) 0.068(2) Uani 1 1 d . . .
O63 O 0.8909(7) 0.2817(4) -0.1217(8) 0.098(4) Uani 1 1 d . . .
O64 O 0.5410(12) 0.7491(7) 0.0782(12) 0.175(7) Uani 1 1 d . . .
O71 O 0.7086(5) 0.6585(4) 0.6122(5) 0.065(2) Uani 1 1 d . . .
O72 O 0.6092(6) 0.5983(4) 0.5801(6) 0.069(3) Uani 1 1 d . . .
O73 O 0.6362(7) 0.6447(5) 0.7018(7) 0.109(4) Uani 1 1 d . . .
O81 O 0.5373(7) 0.6032(5) 0.3896(8) 0.101(4) Uani 1 1 d . . .
O82 O 0.5940(9) 0.6836(5) 0.4270(8) 0.102(4) Uani 1 1 d . . .
O83 O 0.4518(9) 0.6706(7) 0.3608(10) 0.156(6) Uani 1 1 d . . .
O91 O 0.8231(5) 0.5481(4) 0.4901(5) 0.064(2) Uani 1 1 d . . .
O92 O 0.7795(6) 0.5496(4) 0.6029(6) 0.075(3) Uani 1 1 d . . .
O93 O 0.8902(9) 0.5018(6) 0.6071(7) 0.129(5) Uani 1 1 d . . .
Sm1 Sm 0.78889(4) 0.37527(3) 0.03513(4) 0.0494(2) Uani 1 1 d . . .
Sm2 Sm 0.69135(4) 0.60420(3) 0.47292(4) 0.0487(2) Uani 1 1 d . . .
C29 C 0.6805 0.2870 0.1465 0.050 Uani 1 1 d . . .
H29A H 0.7046 0.2638 0.1977 0.060 Uiso 1 1 calc R . .
H29B H 0.6833 0.2670 0.0951 0.060 Uiso 1 1 calc R . .
C30 C 0.5881 0.2986 0.1362 0.050 Uani 1 1 d . . .
H30A H 0.5831 0.3080 0.1925 0.075 Uiso 1 1 calc R . .
H30B H 0.5542 0.2666 0.1136 0.075 Uiso 1 1 calc R . .
H30C H 0.5680 0.3286 0.0960 0.075 Uiso 1 1 calc R . .
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'
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C7 123.3(9) . . ?
O1 C2 C3 116.6(10) . . ?
C7 C2 C3 120.0(10) . . ?
O25 C3 C4 126.4(10) . . ?
O25 C3 C2 114.4(9) . . ?
C4 C3 C2 119.2(11) . . ?
C5 C4 C3 121.3(11) . . ?
C6 C5 C4 118.3(11) . . ?
C5 C6 C7 122.0(11) . . ?
C2 C7 C6 119.1(10) . . ?
C2 C7 C8 124.2(10) . . ?
C6 C7 C8 116.6(10) . . ?
N9 C8 C7 122.6(10) . . ?
C11 C10 C15 115.2(10) . . ?
C11 C10 N9 117.4(9) . . ?
C15 C10 N9 103.4(8) . . ?
C10 C11 C12 109.3(10) . . ?
C13 C12 C11 112.3(11) . . ?
C12 C13 C14 112.8(11) . . ?
C15 C14 C13 109.0(10) . . ?
N16 C15 C10 105.5(9) . . ?
N16 C15 C14 117.0(9) . . ?
C10 C15 C14 112.1(9) . . ?
N16 C17 C18 124.2(10) . . ?
C23 C18 C19 121.3(11) . . ?
C23 C18 C17 120.9(10) . . ?
C19 C18 C17 117.7(10) . . ?
C20 C19 C18 120.7(12) . . ?
C19 C20 C21 118.5(12) . . ?
C22 C21 C20 120.6(13) . . ?
C21 C22 O28 123.4(11) . . ?
C21 C22 C23 121.6(11) . . ?
O28 C22 C23 114.8(8) . . ?
O24 C23 C18 125.7(10) . . ?
O24 C23 C22 117.2(9) . . ?
C18 C23 C22 117.1(10) . . ?
O25 C26 C27 111.5(11) . . ?
O31 C32 C33 117.4(9) . . ?
O31 C32 C37 122.6(10) . . ?
C33 C32 C37 120.0(10) . . ?
O55 C33 C32 114.1(9) . . ?
O55 C33 C34 125.5(10) . . ?
C32 C33 C34 120.3(11) . . ?
C33 C34 C35 118.3(12) . . ?
C36 C35 C34 122.7(13) . . ?
C35 C36 C37 121.0(12) . . ?
C32 C37 C36 117.6(11) . . ?
C32 C37 C38 121.4(11) . . ?
C36 C37 C38 121.0(11) . . ?
N39 C38 C37 125.1(10) . . ?
N39 C40 C41 118.5(10) . . ?
N39 C40 C45 103.1(8) . . ?
C41 C40 C45 111.7(10) . . ?
C40 C41 C42 109.9(11) . . ?
C43 C42 C41 112.5(11) . . ?
C42 C43 C44 111.5(11) . . ?
C45 C44 C43 109.8(10) . . ?
N46 C45 C40 105.3(8) . . ?
N46 C45 C44 118.0(9) . . ?
C40 C45 C44 112.3(9) . . ?
N46 C47 C48 123.5(9) . . ?
C49 C48 C53 119.9(8) . . ?
C49 C48 C47 117.5(9) . . ?
C53 C48 C47 122.5(9) . . ?
C50 C49 C48 120.3(11) . . ?
C49 C50 C51 120.1(13) . . ?
C52 C51 C50 118.5(11) . . ?
C51 C52 C53 123.2(10) . . ?
C51 C52 O58 121.2(10) . . ?
C53 C52 O58 115.5(10) . . ?
O54 C53 C52 118.6(10) . . ?
O54 C53 C48 123.6(8) . . ?
C52 C53 C48 117.8(9) . . ?
O55 C56 C57 111.9(10) . . ?
O58 C59 C60 111.9(10) . . ?
O64 C62 C63 123(3) . . ?
O64 C62 C61 113(3) . . ?
C63 C62 C61 124(2) . . ?
C8 N9 C10 121.4(7) . . ?
C8 N9 Ni1 127.1(6) . . ?
C10 N9 Ni1 111.4(5) . . ?
C17 N16 C15 121.4(7) . . ?
C17 N16 Ni1 126.9(6) . . ?
C15 N16 Ni1 111.7(5) . . ?
C38 N39 C40 120.7(7) . . ?
C38 N39 Ni2 125.3(6) . . ?
C40 N39 Ni2 113.5(5) . . ?
O43 N40 O41 122.5(13) . . ?
O43 N40 O42 121.6(13) . . ?
O41 N40 O42 115.9(11) . . ?
O43 N40 Sm1 178.6(11) . . ?
O41 N40 Sm1 56.8(6) . . ?
O42 N40 Sm1 59.2(6) . . ?
C47 N46 C45 121.2(7) . . ?
C47 N46 Ni2 127.5(6) . . ?
C45 N46 Ni2 111.3(5) . . ?
O53 N50 O51 124.4(14) . . ?
O53 N50 O52 119.9(13) . . ?
O51 N50 O52 115.6(12) . . ?
O63 N60 O62 121.1(12) . . ?
O63 N60 O61 121.1(12) . . ?
O62 N60 O61 117.7(11) . . ?
O73 N70 O71 123.9(13) . . ?
O73 N70 O72 121.3(12) . . ?
O71 N70 O72 114.6(10) . . ?
O81 N80 O83 119(2) . . ?
O81 N80 O82 116.7(14) . . ?
O83 N80 O82 123.7(19) . . ?
O93 N90 O92 121.4(12) . . ?
O93 N90 O91 121.4(12) . . ?
O92 N90 O91 117.2(11) . . ?
N16 Ni1 O24 95.4(4) . . ?
N16 Ni1 N9 86.9(4) . . ?
O24 Ni1 N9 176.1(4) . . ?
N16 Ni1 O1 177.4(4) . . ?
O24 Ni1 O1 82.7(3) . . ?
N9 Ni1 O1 95.0(3) . . ?
N16 Ni1 Sm1 138.0(3) . . ?
O24 Ni1 Sm1 43.8(2) . . ?
N9 Ni1 Sm1 133.3(3) . . ?
O1 Ni1 Sm1 40.7(2) . . ?
N46 Ni2 N39 86.4(4) . . ?
N46 Ni2 O31 175.1(4) . . ?
N39 Ni2 O31 95.8(4) . . ?
N46 Ni2 O54 95.9(4) . . ?
N39 Ni2 O54 174.5(4) . . ?
O31 Ni2 O54 82.3(3) . . ?
N46 Ni2 Sm2 137.8(3) . . ?
N39 Ni2 Sm2 134.4(3) . . ?
O31 Ni2 Sm2 41.2(2) . . ?
O54 Ni2 Sm2 42.5(2) . . ?
C2 O1 Ni1 124.4(5) . . ?
C2 O1 Sm1 127.3(5) . . ?
Ni1 O1 Sm1 108.3(3) . . ?
C23 O24 Ni1 123.9(5) . . ?
C23 O24 Sm1 123.0(5) . . ?
Ni1 O24 Sm1 105.1(3) . . ?
C3 O25 C26 117.8(8) . . ?
C3 O25 Sm1 116.1(5) . . ?
C26 O25 Sm1 126.1(6) . . ?
C22 O28 C29 118.8(5) . . ?
C22 O28 Sm1 117.4(5) . . ?
C29 O28 Sm1 123.4(4) . . ?
C32 O31 Ni2 125.6(5) . . ?
C32 O31 Sm2 126.0(5) . . ?
Ni2 O31 Sm2 108.3(3) . . ?
N40 O41 Sm1 97.9(7) . . ?
N40 O42 Sm1 95.4(8) . . ?
N50 O51 Sm1 97.6(8) . . ?
N50 O52 Sm1 96.9(7) . . ?
C53 O54 Ni2 125.4(6) . . ?
C53 O54 Sm2 123.8(6) . . ?
Ni2 O54 Sm2 106.8(3) . . ?
C33 O55 C56 117.9(8) . . ?
C33 O55 Sm2 116.6(4) . . ?
C56 O55 Sm2 125.4(7) . . ?
C52 O58 C59 119.3(9) . . ?
C52 O58 Sm2 117.0(6) . . ?
C59 O58 Sm2 123.4(7) . . ?
N60 O61 Sm1 95.0(7) . . ?
N60 O62 Sm1 94.4(7) . . ?
N70 O71 Sm2 97.5(7) . . ?
N70 O72 Sm2 97.5(7) . . ?
N80 O81 Sm2 97.1(11) . . ?
N80 O82 Sm2 93.3(9) . . ?
N90 O91 Sm2 95.7(7) . . ?
N90 O92 Sm2 96.2(7) . . ?
O1 Sm1 O24 61.1(2) . . ?
O1 Sm1 O41 126.3(3) . . ?
O24 Sm1 O41 112.9(3) . . ?
O1 Sm1 O52 82.7(3) . . ?
O24 Sm1 O52 68.7(3) . . ?
O41 Sm1 O52 149.1(3) . . ?
O1 Sm1 O61 83.0(3) . . ?
O24 Sm1 O61 128.6(3) . . ?
O41 Sm1 O61 118.0(3) . . ?
O52 Sm1 O61 71.5(3) . . ?
O1 Sm1 O51 130.4(3) . . ?
O24 Sm1 O51 105.1(3) . . ?
O41 Sm1 O51 103.3(3) . . ?
O52 Sm1 O51 49.9(3) . . ?
O61 Sm1 O51 70.1(3) . . ?
O1 Sm1 O42 82.1(3) . . ?
O24 Sm1 O42 70.3(3) . . ?
O41 Sm1 O42 50.8(3) . . ?
O52 Sm1 O42 138.7(3) . . ?
O61 Sm1 O42 143.3(3) . . ?
O51 Sm1 O42 141.8(3) . . ?
O1 Sm1 O62 123.8(3) . . ?
O24 Sm1 O62 173.9(3) . . ?
O41 Sm1 O62 67.8(3) . . ?
O52 Sm1 O62 107.4(3) . . ?
O61 Sm1 O62 51.9(3) . . ?
O51 Sm1 O62 69.0(3) . . ?
O42 Sm1 O62 113.0(3) . . ?
O1 Sm1 O28 123.0(2) . . ?
O24 Sm1 O28 62.0(2) . . ?
O41 Sm1 O28 75.2(3) . . ?
O52 Sm1 O28 79.6(3) . . ?
O61 Sm1 O28 138.1(3) . . ?
O51 Sm1 O28 68.1(3) . . ?
O42 Sm1 O28 77.2(3) . . ?
O62 Sm1 O28 113.1(3) . . ?
O1 Sm1 O25 61.3(2) . . ?
O24 Sm1 O25 114.7(3) . . ?
O41 Sm1 O25 79.8(3) . . ?
O52 Sm1 O25 129.1(3) . . ?
O61 Sm1 O25 69.6(3) . . ?
O51 Sm1 O25 135.3(3) . . ?
O42 Sm1 O25 73.9(3) . . ?
O62 Sm1 O25 71.4(3) . . ?
O28 Sm1 O25 149.7(3) . . ?
O1 Sm1 N40 104.7(3) . . ?
O24 Sm1 N40 91.7(3) . . ?
O41 Sm1 N40 25.3(3) . . ?
O52 Sm1 N40 152.8(3) . . ?
O61 Sm1 N40 134.8(3) . . ?
O51 Sm1 N40 124.0(3) . . ?
O42 Sm1 N40 25.5(3) . . ?
O62 Sm1 N40 90.4(3) . . ?
O28 Sm1 N40 74.5(3) . . ?
O25 Sm1 N40 75.6(3) . . ?
O1 Sm1 Ni1 31.08(15) . . ?
O24 Sm1 Ni1 31.13(17) . . ?
O41 Sm1 Ni1 130.7(2) . . ?
O52 Sm1 Ni1 67.4(3) . . ?
O61 Sm1 Ni1 102.9(2) . . ?
O51 Sm1 Ni1 116.3(2) . . ?
O42 Sm1 Ni1 80.1(2) . . ?
O62 Sm1 Ni1 152.6(2) . . ?
O28 Sm1 Ni1 92.80(17) . . ?
O25 Sm1 Ni1 90.82(17) . . ?
N40 Sm1 Ni1 105.5(3) . . ?
O31 Sm2 O54 60.3(2) . . ?
O31 Sm2 O81 98.7(4) . . ?
O54 Sm2 O81 73.8(3) . . ?
O31 Sm2 O82 76.2(3) . . ?
O54 Sm2 O82 102.4(3) . . ?
O81 Sm2 O82 52.3(4) . . ?
O31 Sm2 O92 126.9(3) . . ?
O54 Sm2 O92 112.7(3) . . ?
O81 Sm2 O92 131.8(4) . . ?
O82 Sm2 O92 144.2(3) . . ?
O31 Sm2 O91 81.3(3) . . ?
O54 Sm2 O91 71.2(2) . . ?
O81 Sm2 O91 139.5(4) . . ?
O82 Sm2 O91 156.5(4) . . ?
O92 Sm2 O91 50.9(3) . . ?
O31 Sm2 O72 153.9(3) . . ?
O54 Sm2 O72 134.0(3) . . ?
O81 Sm2 O72 71.4(4) . . ?
O82 Sm2 O72 78.9(3) . . ?
O92 Sm2 O72 72.3(3) . . ?
O91 Sm2 O72 122.2(3) . . ?
O31 Sm2 O71 114.5(3) . . ?
O54 Sm2 O71 174.7(3) . . ?
O81 Sm2 O71 106.6(4) . . ?
O82 Sm2 O71 74.3(4) . . ?
O92 Sm2 O71 71.0(3) . . ?
O91 Sm2 O71 110.1(3) . . ?
O72 Sm2 O71 50.1(3) . . ?
O31 Sm2 O58 122.5(2) . . ?
O54 Sm2 O58 62.3(2) . . ?
O81 Sm2 O58 68.1(4) . . ?
O82 Sm2 O58 120.1(4) . . ?
O92 Sm2 O58 73.7(3) . . ?
O91 Sm2 O58 77.8(3) . . ?
O72 Sm2 O58 77.2(3) . . ?
O71 Sm2 O58 122.9(3) . . ?
O31 Sm2 O55 60.0(2) . . ?
O54 Sm2 O55 112.5(2) . . ?
O81 Sm2 O55 143.0(4) . . ?
O82 Sm2 O55 91.5(4) . . ?
O92 Sm2 O55 81.2(3) . . ?
O91 Sm2 O55 71.4(3) . . ?
O72 Sm2 O55 113.5(3) . . ?
O71 Sm2 O55 63.9(2) . . ?
O58 Sm2 O55 148.3(3) . . ?
O31 Sm2 Ni2 30.46(17) . . ?
O54 Sm2 Ni2 30.78(17) . . ?
O81 Sm2 Ni2 80.9(3) . . ?
O82 Sm2 Ni2 84.2(3) . . ?
O92 Sm2 Ni2 130.1(2) . . ?
O91 Sm2 Ni2 79.58(18) . . ?
O72 Sm2 Ni2 152.3(2) . . ?
O71 Sm2 Ni2 143.9(2) . . ?
O58 Sm2 Ni2 92.86(16) . . ?
O55 Sm2 Ni2 88.62(15) . . ?
O28 C29 C30 112.9(3) . . ?
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
C2 O1 1.337(11) . ?
C2 C7 1.372(15) . ?
C2 C3 1.407(14) . ?
C3 O25 1.366(11) . ?
C3 C4 1.401(16) . ?
C4 C5 1.380(17) . ?
C5 C6 1.374(15) . ?
C6 C7 1.412(14) . ?
C7 C8 1.436(14) . ?
C8 N9 1.317(10) . ?
C10 C11 1.495(16) . ?
C10 C15 1.499(15) . ?
C10 N9 1.509(10) . ?
C11 C12 1.519(16) . ?
C12 C13 1.514(17) . ?
C13 C14 1.550(17) . ?
C14 C15 1.541(15) . ?
C15 N16 1.471(12) . ?
C17 N16 1.282(11) . ?
C17 C18 1.448(16) . ?
C18 C23 1.382(14) . ?
C18 C19 1.389(15) . ?
C19 C20 1.380(17) . ?
C20 C21 1.391(18) . ?
C21 C22 1.366(15) . ?
C22 O28 1.399(11) . ?
C22 C23 1.407(15) . ?
C23 O24 1.326(10) . ?
C26 O25 1.439(12) . ?
C26 C27 1.535(19) . ?
C32 O31 1.321(11) . ?
C32 C33 1.380(14) . ?
C32 C37 1.405(15) . ?
C33 O55 1.368(11) . ?
C33 C34 1.384(16) . ?
C34 C35 1.384(17) . ?
C35 C36 1.305(16) . ?
C36 C37 1.412(16) . ?
C37 C38 1.461(16) . ?
C38 N39 1.280(13) . ?
C40 N39 1.468(12) . ?
C40 C41 1.515(15) . ?
C40 C45 1.526(17) . ?
C41 C42 1.539(17) . ?
C42 C43 1.487(17) . ?
C43 C44 1.550(17) . ?
C44 C45 1.526(15) . ?
C45 N46 1.489(11) . ?
C47 N46 1.290(12) . ?
C47 C48 1.450(15) . ?
C48 C49 1.379(13) . ?
C48 C53 1.426(11) . ?
C49 C50 1.368(17) . ?
C50 C51 1.417(17) . ?
C51 C52 1.355(16) . ?
C52 C53 1.361(14) . ?
C52 O58 1.410(11) . ?
C53 O54 1.328(13) . ?
C56 O55 1.464(13) . ?
C56 C57 1.485(16) . ?
C59 O58 1.447(13) . ?
C59 C60 1.502(18) . ?
C61 C62 1.49(3) . ?
C62 O64 1.29(2) . ?
C62 C63 1.35(3) . ?
N9 Ni1 1.840(9) . ?
N16 Ni1 1.830(8) . ?
N39 Ni2 1.842(9) . ?
N40 O43 1.211(14) . ?
N40 O41 1.260(14) . ?
N40 O42 1.263(13) . ?
N40 Sm1 2.923(12) . ?
N46 Ni2 1.841(8) . ?
N50 O53 1.220(13) . ?
N50 O51 1.226(13) . ?
N50 O52 1.275(14) . ?
N60 O63 1.225(13) . ?
N60 O62 1.282(13) . ?
N60 O61 1.290(13) . ?
N70 O73 1.207(13) . ?
N70 O71 1.251(13) . ?
N70 O72 1.285(13) . ?
N80 O81 1.220(18) . ?
N80 O83 1.231(17) . ?
N80 O82 1.330(19) . ?
N90 O93 1.210(13) . ?
N90 O92 1.251(13) . ?
N90 O91 1.268(12) . ?
Ni1 O24 1.840(7) . ?
Ni1 O1 1.868(7) . ?
Ni1 Sm1 3.4361(17) . ?
Ni2 O31 1.852(7) . ?
Ni2 O54 1.854(7) . ?
Ni2 Sm2 3.4692(15) . ?
O1 Sm1 2.358(7) . ?
O24 Sm1 2.462(7) . ?
O25 Sm1 2.656(8) . ?
O28 C29 1.478(8) . ?
O28 Sm1 2.585(7) . ?
O31 Sm2 2.408(7) . ?
O41 Sm1 2.469(9) . ?
O42 Sm1 2.521(9) . ?
O51 Sm1 2.515(8) . ?
O52 Sm1 2.501(9) . ?
O54 Sm2 2.446(7) . ?
O55 Sm2 2.664(8) . ?
O58 Sm2 2.587(8) . ?
O61 Sm1 2.505(8) . ?
O62 Sm1 2.523(8) . ?
O71 Sm2 2.531(8) . ?
O72 Sm2 2.512(8) . ?
O81 Sm2 2.454(11) . ?
O82 Sm2 2.469(11) . ?
O91 Sm2 2.503(8) . ?
O92 Sm2 2.502(9) . ?
C29 C30 1.5033 . ?
