#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:33:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179383 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/80/4328067.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_4328067
loop_
_publ_author_name
'George J. Sopasis'
'Maria Orfanoudaki'
'Pavlos Zarmpas'
'Aggelos Philippidis'
'Milosz Siczek'
'Tadeusz Lis'
'James R. O'Brien'
'Constantinos J. Milios'
_publ_section_title
;
 2-Aminoisobutyric Acid in Co(II) and Co(II)/Ln(III) Chemistry:
 Homometallic and Heterometallic Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1170
_journal_page_last               1179
_journal_paper_doi               10.1021/ic2024007
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
;
'C36 H69 Co6 N15 O24 Sm, N5 O15 Sm, 0.4407 (Sm (N O3)3 (Cl O4)0.5/(H2 O)1.5), 
0.5593(Co (N O3)3 (H2 O)),0.4407 (Cl O4), 0.3 (H2 O)'  
;
_chemical_formula_sum            'C36 H72.04 Cl0.44 Co6.56 N23 O51.56 Sm2.44'
_chemical_formula_weight         2421.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.920(6)
_cell_length_b                   14.920(6)
_cell_length_c                   22.250(9)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.73
_cell_volume                     4289(3)
_computing_cell_refinement       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Xcalibur PX with CCD Onyx camera'
_diffrn_measurement_method       φ
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            13994
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5
Analytical numeric absorption correction using a 
multifaceted crystal model based on expressions
 derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'pale red'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       block
_exptl_crystal_F_000             2395
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.075
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3902
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.1014
_reflns_number_gt                1895
_reflns_number_total             3902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024007_si_002_06.cif
_cod_data_source_block           complex_6
_cod_database_code               4328067
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_group
Sm1 Sm 0.3333 0.6667 0.7500 0.0383(2) Uani 1 6 d S .
Co Co 0.57164(4) 0.81518(4) 0.82567(4) 0.0565(3) Uani 1 1 d . .
O1 O 0.5031(3) 0.8254(3) 0.7500 0.0449(13) Uani 1 2 d S .
H1 H 0.4961 0.8887 0.7500 0.054 Uiso 1 2 calc SR .
O12 O 0.4480(2) 0.6620(2) 0.82750(17) 0.0464(9) Uani 1 1 d . .
O22 O 0.3727(2) 0.5143(2) 0.87955(18) 0.0617(11) Uani 1 1 d . .
N12 N 0.6195(3) 0.7489(4) 0.8910(3) 0.104(2) Uani 1 1 d . .
H12A H 0.6737 0.7431 0.8759 0.125 Uiso 1 1 calc R .
H12B H 0.6438 0.7929 0.9234 0.125 Uiso 1 1 calc R .
C12 C 0.4459(4) 0.6039(4) 0.8696(3) 0.0563(17) Uani 1 1 d . .
C22 C 0.5383(4) 0.6458(4) 0.9121(3) 0.0595(17) Uani 1 1 d . .
C32 C 0.5041(6) 0.6594(6) 0.9723(4) 0.115(3) Uani 1 1 d . .
H32A H 0.4930 0.7188 0.9715 0.172 Uiso 1 1 calc R .
H32B H 0.5574 0.6716 1.0021 0.172 Uiso 1 1 calc R .
H32C H 0.4394 0.5969 0.9831 0.172 Uiso 1 1 calc R .
C42 C 0.5797(4) 0.5706(5) 0.9125(4) 0.099(3) Uani 1 1 d . .
H42A H 0.6351 0.5932 0.9423 0.149 Uiso 1 1 calc R .
H42B H 0.6069 0.5693 0.8726 0.149 Uiso 1 1 calc R .
H42C H 0.5236 0.5011 0.9228 0.149 Uiso 1 1 calc R .
N1 N 0.6922(3) 0.9670(3) 0.8314(3) 0.0713(16) Uani 1 1 d . .
C1 C 0.7418(3) 1.0503(4) 0.8430(3) 0.0626(18) Uani 1 1 d . .
C2 C 0.8040(4) 1.1594(3) 0.8589(3) 0.099(3) Uani 1 1 d . .
H2A H 0.8317 1.2007 0.8222 0.149 Uiso 1 1 calc R .
H2B H 0.8614 1.1695 0.8848 0.149 Uiso 1 1 calc R .
H2C H 0.7609 1.1814 0.8802 0.149 Uiso 1 1 calc R .
N13 N 0.7419(6) 0.7942(6) 0.7500 0.096(3) Uani 1 2 d S .
O13 O 0.6494(3) 0.7807(3) 0.7500 0.0687(18) Uani 1 2 d S .
O23 O 0.7832(3) 0.8000(5) 0.7015(3) 0.142(3) Uani 1 1 d . .
Sm2 Sm 0.6667 0.3333 0.7500 0.0405(2) Uani 1 6 d S .
N11 N 0.5711(4) 0.4636(4) 0.7500 0.0539(18) Uani 1 2 d S .
O11 O 0.6667(3) 0.4985(3) 0.7500 0.084(2) Uani 1 2 d S .
O21 O 0.5329(3) 0.5192(3) 0.7500 0.0693(17) Uani 1 2 d S .
O31 O 0.5184(3) 0.3672(3) 0.7500 0.081(2) Uani 1 2 d S .
N14 N 0.6667 0.3333 0.6181(6) 0.067(3) Uani 1 3 d S .
O14 O 0.704(3) 0.287(4) 0.6491(6) 0.085(6) Uani 0.33 1 d P .
O24 O 0.6667 0.3333 0.5636(5) 0.117(3) Uani 1 3 d S .
O34 O 0.630(3) 0.374(3) 0.6512(7) 0.075(5) Uani 0.33 1 d P .
Sm3 Sm 0.0000 1.0000 1.0000 0.0490(4) Uani 0.441(4) 6 d SP .
Co5 Co 0.0000 1.0000 1.0000 0.0490(4) Uani 0.559(4) 6 d SP .
N15 N 0.0453(14) 0.8415(11) 1.0000(9) 0.141(9) Uani 0.220(2) 1 d PD 1
O15 O 0.045(2) 0.7552(17) 0.992(2) 0.158(19) Uani 0.220(2) 1 d PD 1
O25 O 0.021(3) 0.862(2) 0.9483(10) 0.130(12) Uani 0.220(2) 1 d PD 1
O35 O 0.0717(19) 0.9021(18) 1.0475(10) 0.094(8) Uani 0.220(2) 1 d PD 1
N16 N 0.0453(14) 0.8415(11) 1.0000(9) 0.141(9) Uani 0.280(2) 1 d PD 2
O16 O 0.088(4) 0.784(3) 0.9938(18) 0.29(3) Uani 0.280(2) 1 d PD 2
O26 O 0.1276(13) 0.929(2) 0.9844(14) 0.092(15) Uani 0.280(2) 1 d PD 2
O36 O -0.044(2) 0.827(2) 1.017(2) 0.13(2) Uani 0.280(2) 1 d PD 2
Cl2 Cl 0.0000 1.0000 0.8339(17) 0.127(15) Uani 0.1102(11) 3 d SP .
O1W O -0.004(5) 0.959(3) 0.8849(11) 0.103(9) Uani 0.25 1 d P .
Cl3 Cl 0.0000 1.0000 0.7903(15) 0.163(19) Uani 0.1102(11) 3 d SP .
O2W O 0.0000 1.0000 0.7500 0.024(5) Uiso 0.30 6 d SP .
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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
O1 Sm1 O1 119.999(1) . 2_665
O1 Sm1 O1 119.999(1) . 3_565
O1 Sm1 O1 120.002(1) 2_665 3_565
O1 Sm1 O12 70.06(8) . 2_665
O1 Sm1 O12 68.26(8) 2_665 2_665
O1 Sm1 O12 135.35(8) 3_565 2_665
O1 Sm1 O12 135.35(8) . 3_565
O1 Sm1 O12 70.06(8) 2_665 3_565
O1 Sm1 O12 68.26(8) 3_565 3_565
O12 Sm1 O12 76.09(12) 2_665 3_565
O1 Sm1 O12 70.06(8) . 11_667
O1 Sm1 O12 68.26(8) 2_665 11_667
O1 Sm1 O12 135.35(8) 3_565 11_667
O12 Sm1 O12 89.27(16) 2_665 11_667
O12 Sm1 O12 138.32(6) 3_565 11_667
O1 Sm1 O12 68.26(8) . .
O1 Sm1 O12 135.35(8) 2_665 .
O1 Sm1 O12 70.06(8) 3_565 .
O12 Sm1 O12 76.09(12) 2_665 .
O12 Sm1 O12 76.09(12) 3_565 .
O12 Sm1 O12 138.31(6) 11_667 .
O1 Sm1 O12 135.35(8) . 12_567
O1 Sm1 O12 70.06(8) 2_665 12_567
O1 Sm1 O12 68.26(8) 3_565 12_567
O12 Sm1 O12 138.32(6) 2_665 12_567
O12 Sm1 O12 89.27(16) 3_565 12_567
O12 Sm1 O12 76.09(12) 11_667 12_567
O12 Sm1 O12 138.31(6) . 12_567
O1 Sm1 O12 68.26(8) . 10_557
O1 Sm1 O12 135.35(8) 2_665 10_557
O1 Sm1 O12 70.06(8) 3_565 10_557
O12 Sm1 O12 138.31(6) 2_665 10_557
O12 Sm1 O12 138.31(6) 3_565 10_557
O12 Sm1 O12 76.09(12) 11_667 10_557
O12 Sm1 O12 89.27(16) . 10_557
O12 Sm1 O12 76.09(12) 12_567 10_557
O1 Sm1 Co 131.25(6) . 3_565
O1 Sm1 Co 100.03(7) 2_665 3_565
O1 Sm1 Co 33.53(4) 3_565 3_565
O12 Sm1 Co 104.70(8) 2_665 3_565
O12 Sm1 Co 35.57(6) 3_565 3_565
O12 Sm1 Co 157.33(7) 11_667 3_565
O12 Sm1 Co 63.65(7) . 3_565
O12 Sm1 Co 81.69(8) 12_567 3_565
O12 Sm1 Co 103.01(7) 10_557 3_565
O1 Sm1 Co 100.03(7) . 2_665
O1 Sm1 Co 33.53(4) 2_665 2_665
O1 Sm1 Co 131.25(6) 3_565 2_665
O12 Sm1 Co 35.57(6) 2_665 2_665
O12 Sm1 Co 63.65(6) 3_565 2_665
O12 Sm1 Co 81.70(8) 11_667 2_665
O12 Sm1 Co 104.70(8) . 2_665
O12 Sm1 Co 103.01(7) 12_567 2_665
O12 Sm1 Co 157.34(7) 10_557 2_665
Co Sm1 Co 99.21(2) 3_565 2_665
O1 Sm1 Co 33.53(4) . 10_557
O1 Sm1 Co 131.25(6) 2_665 10_557
O1 Sm1 Co 100.03(7) 3_565 10_557
O12 Sm1 Co 103.01(7) 2_665 10_557
O12 Sm1 Co 157.34(7) 3_565 10_557
O12 Sm1 Co 63.65(6) 11_667 10_557
O12 Sm1 Co 81.70(8) . 10_557
O12 Sm1 Co 104.70(8) 12_567 10_557
O12 Sm1 Co 35.57(6) 10_557 10_557
Co Sm1 Co 127.831(10) 3_565 10_557
Co Sm1 Co 127.830(10) 2_665 10_557
O1 Co N12 158.41(19) . .
O1 Co N1 99.50(18) . .
N12 Co N1 99.20(18) . .
O1 Co O22 92.47(14) . 2_665
N12 Co O22 99.0(2) . 2_665
N1 Co O22 87.62(16) . 2_665
O1 Co O12 83.99(15) . .
N12 Co O12 78.00(16) . .
N1 Co O12 175.3(2) . .
O22 Co O12 89.09(13) 2_665 .
O1 Co O13 74.37(12) . .
N12 Co O13 94.4(2) . .
N1 Co O13 91.78(18) . .
O22 Co O13 166.55(13) 2_665 .
O12 Co O13 92.20(14) . .
O1 Co Sm1 42.28(10) . .
N12 Co Sm1 120.83(13) . .
N1 Co Sm1 139.85(13) . .
O22 Co Sm1 83.46(9) 2_665 .
O12 Co Sm1 42.83(9) . .
O13 Co Sm1 88.39(10) . .
Co O1 Co 113.35(17) 10_557 .
Co O1 Sm1 104.19(12) 10_557 .
Co O1 Sm1 104.19(12) . .
Co O1 H1 111.5 10_557 .
Co O1 H1 111.5 . .
Sm1 O1 H1 111.5 . .
C12 O12 Co 117.9(3) . .
C12 O12 Sm1 139.5(3) . .
Co O12 Sm1 101.60(13) . .
C12 O22 Co 126.9(4) . 3_565
C22 N12 Co 114.8(3) . .
C22 N12 H12A 108.6 . .
Co N12 H12A 108.6 . .
C22 N12 H12B 108.6 . .
Co N12 H12B 108.6 . .
H12A N12 H12B 107.5 . .
O22 C12 O12 124.9(5) . .
O22 C12 C22 117.0(5) . .
O12 C12 C22 118.0(4) . .
N12 C22 C32 107.6(5) . .
N12 C22 C12 109.4(5) . .
C32 C22 C12 108.3(5) . .
N12 C22 C42 110.2(5) . .
C32 C22 C42 112.9(6) . .
C12 C22 C42 108.5(5) . .
C22 C32 H32A 109.5 . .
C22 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C22 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C22 C42 H42A 109.5 . .
C22 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C22 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C1 N1 Co 164.2(5) . .
N1 C1 C2 178.3(6) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O23 N13 O23 123.6(9) 10_557 .
O23 N13 O13 118.2(4) 10_557 .
O23 N13 O13 118.2(4) . .
N13 O13 Co 126.76(17) . .
N13 O13 Co 126.76(17) . 10_557
Co O13 Co 97.16(15) . 10_557
O34 Sm2 O34 42.2(6) 3_665 2_655
O34 Sm2 O34 42.2(6) 3_665 .
O34 Sm2 O34 42.2(6) 2_655 .
O34 Sm2 O34 130.9(7) 3_665 12_667
O34 Sm2 O34 156.0(3) 2_655 12_667
O34 Sm2 O34 156.0(3) . 12_667
O34 Sm2 O34 156.0(3) 3_665 11_657
O34 Sm2 O34 130.9(7) 2_655 11_657
O34 Sm2 O34 156.0(3) . 11_657
O34 Sm2 O34 42.2(6) 12_667 11_657
O34 Sm2 O34 156.0(3) 3_665 10_557
O34 Sm2 O34 156.0(3) 2_655 10_557
O34 Sm2 O34 130.9(7) . 10_557
O34 Sm2 O34 42.2(6) 12_667 10_557
O34 Sm2 O34 42.2(6) 11_657 10_557
O34 Sm2 O11 110.8(7) 3_665 2_655
O34 Sm2 O11 68.6(6) 2_655 2_655
O34 Sm2 O11 90.6(11) . 2_655
O34 Sm2 O11 110.8(7) 12_667 2_655
O34 Sm2 O11 68.6(6) 11_657 2_655
O34 Sm2 O11 90.6(11) 10_557 2_655
O34 Sm2 O11 90.6(11) 3_665 .
O34 Sm2 O11 110.8(7) 2_655 .
O34 Sm2 O11 68.6(6) . .
O34 Sm2 O11 90.6(11) 12_667 .
O34 Sm2 O11 110.8(7) 11_657 .
O34 Sm2 O11 68.6(6) 10_557 .
O11 Sm2 O11 119.999(1) 2_655 .
O34 Sm2 O11 68.6(6) 3_665 3_665
O34 Sm2 O11 90.6(11) 2_655 3_665
O34 Sm2 O11 110.8(7) . 3_665
O34 Sm2 O11 68.6(6) 12_667 3_665
O34 Sm2 O11 90.6(11) 11_657 3_665
O34 Sm2 O11 110.8(7) 10_557 3_665
O11 Sm2 O11 120.000(1) 2_655 3_665
O11 Sm2 O11 120.001(2) . 3_665
O34 Sm2 O14 23.8(3) 3_665 2_655
O34 Sm2 O14 50.2(4) 2_655 2_655
O34 Sm2 O14 25.3(3) . 2_655
O34 Sm2 O14 136.4(4) 12_667 2_655
O34 Sm2 O14 178.6(6) 11_657 2_655
O34 Sm2 O14 137.3(3) 10_557 2_655
O11 Sm2 O14 112.8(8) 2_655 2_655
O11 Sm2 O14 68.8(6) . 2_655
O11 Sm2 O14 88.5(12) 3_665 2_655
O34 Sm2 O14 50.2(4) 3_665 3_665
O34 Sm2 O14 25.3(3) 2_655 3_665
O34 Sm2 O14 23.8(3) . 3_665
O34 Sm2 O14 178.6(6) 12_667 3_665
O34 Sm2 O14 137.3(3) 11_657 3_665
O34 Sm2 O14 136.4(4) 10_557 3_665
O11 Sm2 O14 68.8(6) 2_655 3_665
O11 Sm2 O14 88.5(11) . 3_665
O11 Sm2 O14 112.8(8) 3_665 3_665
O14 Sm2 O14 44.0(6) 2_655 3_665
O34 Sm2 O14 25.3(3) 3_665 .
O34 Sm2 O14 23.8(3) 2_655 .
O34 Sm2 O14 50.2(4) . .
O34 Sm2 O14 137.3(3) 12_667 .
O34 Sm2 O14 136.4(3) 11_657 .
O34 Sm2 O14 178.6(6) 10_557 .
O11 Sm2 O14 88.5(12) 2_655 .
O11 Sm2 O14 112.8(7) . .
O11 Sm2 O14 68.8(6) 3_665 .
O14 Sm2 O14 44.0(6) 2_655 .
O14 Sm2 O14 44.0(6) 3_665 .
O21 N11 O31 123.1(5) . .
O21 N11 O11 122.8(5) . .
O31 N11 O11 114.2(5) . .
O21 N11 Sm2 178.9(4) . .
O31 N11 Sm2 58.0(3) . .
O11 N11 Sm2 56.2(3) . .
N11 O11 Sm2 98.9(3) . .
N11 O31 Sm2 97.0(3) . .
O24 N14 O34 126.2(9) . 3_665
O24 N14 O34 126.2(9) . 2_655
O34 N14 O34 88.7(13) 3_665 2_655
O24 N14 O34 126.2(9) . .
O34 N14 O34 88.7(13) 3_665 .
O34 N14 O34 88.7(13) 2_655 .
O24 N14 O14 122.6(8) . .
O34 N14 O14 50.4(7) 3_665 .
O34 N14 O14 47.3(6) 2_655 .
O34 N14 O14 111.2(12) . .
O24 N14 O14 122.6(8) . 2_655
O34 N14 O14 47.3(6) 3_665 2_655
O34 N14 O14 111.2(13) 2_655 2_655
O34 N14 O14 50.4(7) . 2_655
O14 N14 O14 93.7(11) . 2_655
O24 N14 O14 122.6(8) . 3_665
O34 N14 O14 111.2(12) 3_665 3_665
O34 N14 O14 50.4(7) 2_655 3_665
O34 N14 O14 47.3(6) . 3_665
O14 N14 O14 93.7(11) . 3_665
O14 N14 O14 93.7(11) 2_655 3_665
O24 N14 Sm2 180.000(2) . .
O34 N14 Sm2 53.8(9) 3_665 .
O34 N14 Sm2 53.8(9) 2_655 .
O34 N14 Sm2 53.8(9) . .
O14 N14 Sm2 57.4(8) . .
O14 N14 Sm2 57.4(8) 2_655 .
O14 N14 Sm2 57.4(8) 3_665 .
O34 O14 O34 113(2) 2_655 3_665
O34 O14 N14 64.6(14) 2_655 .
O34 O14 N14 63.2(14) 3_665 .
O34 O14 Sm2 74.1(13) 2_655 .
O34 O14 Sm2 73.6(13) 3_665 .
N14 O14 Sm2 96.9(9) . .
O14 O34 O14 127(3) 3_665 2_655
O14 O34 N14 68.1(15) 3_665 .
O14 O34 N14 66.5(14) 2_655 .
O14 O34 Sm2 82.1(14) 3_665 .
O14 O34 Sm2 81.2(13) 2_655 .
N14 O34 Sm2 101.6(10) . .
O34 O34 Sm2 68.9(3) 3_665 .
O34 O34 Sm2 68.9(3) 2_655 .
O36 Sm3 O36 117.6(6) 3_465 2_675
O36 Sm3 O36 117.6(6) 3_465 .
O36 Sm3 O36 117.6(6) 2_675 .
O36 Sm3 O36 62.4(6) 3_465 8_457
O36 Sm3 O36 179.998(3) 2_675 8_457
O36 Sm3 O36 62.4(6) . 8_457
O36 Sm3 O36 179.999(15) 3_465 9_667
O36 Sm3 O36 62.4(6) 2_675 9_667
O36 Sm3 O36 62.4(6) . 9_667
O36 Sm3 O36 117.6(6) 8_457 9_667
O36 Sm3 O36 62.4(6) 3_465 7_577
O36 Sm3 O36 62.4(6) 2_675 7_577
O36 Sm3 O36 180.0(12) . 7_577
O36 Sm3 O36 117.6(6) 8_457 7_577
O36 Sm3 O36 117.6(6) 9_667 7_577
O36 Sm3 O35 40.2(12) 3_465 7_577
O36 Sm3 O35 102.1(9) 2_675 7_577
O36 Sm3 O35 139.3(9) . 7_577
O36 Sm3 O35 77.9(9) 8_457 7_577
O36 Sm3 O35 139.8(12) 9_667 7_577
O36 Sm3 O35 40.7(9) 7_577 7_577
O36 Sm3 O35 139.8(12) 3_465 .
O36 Sm3 O35 77.9(9) 2_675 .
O36 Sm3 O35 40.7(9) . .
O36 Sm3 O35 102.1(9) 8_457 .
O36 Sm3 O35 40.2(12) 9_667 .
O36 Sm3 O35 139.3(9) 7_577 .
O35 Sm3 O35 180.0(7) 7_577 .
O36 Sm3 O35 77.9(9) 3_465 2_675
O36 Sm3 O35 40.7(9) 2_675 2_675
O36 Sm3 O35 139.8(12) . 2_675
O36 Sm3 O35 139.3(9) 8_457 2_675
O36 Sm3 O35 102.1(9) 9_667 2_675
O36 Sm3 O35 40.2(12) 7_577 2_675
O35 Sm3 O35 77.4(6) 7_577 2_675
O35 Sm3 O35 102.6(6) . 2_675
O36 Sm3 O35 40.7(9) 3_465 3_465
O36 Sm3 O35 139.8(12) 2_675 3_465
O36 Sm3 O35 77.9(9) . 3_465
O36 Sm3 O35 40.2(12) 8_457 3_465
O36 Sm3 O35 139.3(9) 9_667 3_465
O36 Sm3 O35 102.1(9) 7_577 3_465
O35 Sm3 O35 77.4(6) 7_577 3_465
O35 Sm3 O35 102.6(6) . 3_465
O35 Sm3 O35 102.6(6) 2_675 3_465
O36 Sm3 O35 139.3(9) 3_465 9_667
O36 Sm3 O35 40.2(12) 2_675 9_667
O36 Sm3 O35 102.1(9) . 9_667
O36 Sm3 O35 139.8(12) 8_457 9_667
O36 Sm3 O35 40.7(9) 9_667 9_667
O36 Sm3 O35 77.9(9) 7_577 9_667
O35 Sm3 O35 102.6(6) 7_577 9_667
O35 Sm3 O35 77.4(6) . 9_667
O35 Sm3 O35 77.4(6) 2_675 9_667
O35 Sm3 O35 179.998(5) 3_465 9_667
O36 Sm3 O35 102.1(9) 3_465 8_457
O36 Sm3 O35 139.3(9) 2_675 8_457
O36 Sm3 O35 40.2(12) . 8_457
O36 Sm3 O35 40.7(9) 8_457 8_457
O36 Sm3 O35 77.9(9) 9_667 8_457
O36 Sm3 O35 139.8(12) 7_577 8_457
O35 Sm3 O35 102.6(6) 7_577 8_457
O35 Sm3 O35 77.4(6) . 8_457
O35 Sm3 O35 179.999(4) 2_675 8_457
O35 Sm3 O35 77.4(6) 3_465 8_457
O35 Sm3 O35 102.6(6) 9_667 8_457
O25 N15 O15 105(3) . .
O25 N15 O35 124.9(15) . .
O15 N15 O35 130(3) . .
O25 N15 Sm3 64.8(9) . .
O15 N15 Sm3 165(3) . .
O35 N15 Sm3 61.9(9) . .
N15 O25 O35 106(2) . 8_457
N15 O25 Sm3 87.4(10) . .
O35 O25 Sm3 69.1(9) 8_457 .
N15 O35 O25 128(2) . 9_667
N15 O35 Sm3 89.6(10) . .
O26 O36 Sm3 131(7) 8_457 .
N16 O36 Sm3 87.4(13) 8_457 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O1 2.454(4) .
Sm1 O1 2.454(4) 2_665
Sm1 O1 2.454(4) 3_565
Sm1 O12 2.454(3) 2_665
Sm1 O12 2.454(3) 3_565
Sm1 O12 2.454(3) 11_667
Sm1 O12 2.455(3) .
Sm1 O12 2.455(3) 12_567
Sm1 O12 2.455(3) 10_557
Sm1 Co 3.5367(13) 3_565
Sm1 Co 3.5367(13) 2_665
Sm1 Co 3.5367(13) 10_557
Co O1 2.015(2) .
Co N12 2.074(5) .
Co N1 2.076(4) .
Co O22 2.080(4) 2_665
Co O12 2.100(3) .
Co O13 2.245(3) .
O1 Co 2.015(2) 10_557
O1 H1 1.0000 .
O12 C12 1.265(6) .
O22 C12 1.253(5) .
O22 Co 2.080(4) 3_565
N12 C22 1.480(6) .
N12 H12A 0.9200 .
N12 H12B 0.9200 .
C12 C22 1.525(7) .
C22 C32 1.483(9) .
C22 C42 1.527(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
N1 C1 1.114(6) .
C1 C2 1.458(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
N13 O23 1.224(6) 10_557
N13 O23 1.224(6) .
N13 O13 1.291(8) .
O13 Co 2.245(3) 10_557
Sm2 O34 2.417(16) 3_665
Sm2 O34 2.417(16) 2_655
Sm2 O34 2.417(16) .
Sm2 O34 2.417(16) 12_667
Sm2 O34 2.417(16) 11_657
Sm2 O34 2.417(16) 10_557
Sm2 O11 2.464(4) 2_655
Sm2 O11 2.464(4) .
Sm2 O11 2.464(4) 3_665
Sm2 O14 2.490(14) 2_655
Sm2 O14 2.490(13) 3_665
Sm2 O14 2.490(13) .
N11 O21 1.218(6) .
N11 O31 1.248(6) .
N11 O11 1.251(6) .
N14 O24 1.213(12) .
N14 O34 1.245(16) 3_665
N14 O34 1.245(16) 2_655
N14 O34 1.245(16) .
N14 O14 1.280(17) .
N14 O14 1.280(17) 2_655
N14 O14 1.280(17) 3_665
O14 O34 1.014(12) 2_655
O14 O34 1.075(14) 3_665
O34 O14 1.014(12) 3_665
O34 O14 1.075(14) 2_655
O34 O34 1.74(3) 3_665
O34 O34 1.74(3) 2_655
Sm3 O36 2.35(3) 3_465
Sm3 O36 2.35(3) 2_675
Sm3 O36 2.35(3) .
Sm3 O36 2.35(3) 8_457
Sm3 O36 2.35(3) 9_667
Sm3 O36 2.35(3) 7_577
Sm3 O35 2.441(17) 7_577
Sm3 O35 2.441(17) .
Sm3 O35 2.441(17) 2_675
Sm3 O35 2.441(17) 3_465
Sm3 O35 2.441(17) 9_667
Sm3 O35 2.441(17) 8_457
N15 O25 1.293(17) .
N15 O15 1.295(19) .
N15 O35 1.317(16) .
O25 O35 1.59(4) 8_457
O35 O25 1.59(4) 9_667
O26 O36 0.40(4) 9_667
O26 N16 1.57(2) 9_667
O36 O26 0.40(5) 8_457
O36 N16 1.57(3) 8_457
Cl2 Cl3 0.97(4) .
Cl2 O1W 1.28(3) .
Cl2 O1W 1.28(3) 3_465
Cl2 O1W 1.28(3) 2_675
Cl2 O2W 1.87(4) .
O1W O1W 1.01(3) 3_465
O1W O1W 1.01(3) 2_675
Cl3 O2W 0.90(3) .
Cl3 Cl3 1.79(7) 10_557
O2W Cl3 0.90(3) 10_557
O2W Cl2 1.87(4) 10_557
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 Sm1 Co O1 -83.13(7) 2_665 .
O1 Sm1 Co O1 130.71(9) 3_565 .
O12 Sm1 Co O1 -93.35(16) 2_665 .
O12 Sm1 Co O1 -159.31(14) 3_565 .
O12 Sm1 Co O1 -10.77(15) 11_667 .
O12 Sm1 Co O1 163.27(18) . .
O12 Sm1 Co O1 74.2(2) 12_567 .
O12 Sm1 Co O1 62.79(15) 10_557 .
Co Sm1 Co O1 164.72(13) 3_565 .
Co Sm1 Co O1 -94.29(13) 2_665 .
Co Sm1 Co O1 35.21(13) 10_557 .
O1 Sm1 Co N12 -162.4(2) . .
O1 Sm1 Co N12 114.5(2) 2_665 .
O1 Sm1 Co N12 -31.7(2) 3_565 .
O12 Sm1 Co N12 104.2(2) 2_665 .
O12 Sm1 Co N12 38.3(2) 3_565 .
O12 Sm1 Co N12 -173.2(2) 11_667 .
O12 Sm1 Co N12 0.9(2) . .
O12 Sm1 Co N12 -88.2(3) 12_567 .
O12 Sm1 Co N12 -99.6(2) 10_557 .
Co Sm1 Co N12 2.3(2) 3_565 .
Co Sm1 Co N12 103.3(2) 2_665 .
Co Sm1 Co N12 -127.2(2) 10_557 .
O1 Sm1 Co N1 22.6(3) . .
O1 Sm1 Co N1 -60.6(2) 2_665 .
O1 Sm1 Co N1 153.3(2) 3_565 .
O12 Sm1 Co N1 -70.8(2) 2_665 .
O12 Sm1 Co N1 -136.8(2) 3_565 .
O12 Sm1 Co N1 11.8(2) 11_667 .
O12 Sm1 Co N1 -174.2(3) . .
O12 Sm1 Co N1 96.8(3) 12_567 .
O12 Sm1 Co N1 85.3(2) 10_557 .
Co Sm1 Co N1 -172.7(2) 3_565 .
Co Sm1 Co N1 -71.7(2) 2_665 .
Co Sm1 Co N1 57.8(2) 10_557 .
O1 Sm1 Co O22 100.98(17) . 2_665
O1 Sm1 Co O22 17.85(13) 2_665 2_665
O1 Sm1 Co O22 -128.30(11) 3_565 2_665
O12 Sm1 Co O22 7.63(13) 2_665 2_665
O12 Sm1 Co O22 -58.33(12) 3_565 2_665
O12 Sm1 Co O22 90.22(13) 11_667 2_665
O12 Sm1 Co O22 -95.74(17) . 2_665
O12 Sm1 Co O22 175.2(2) 12_567 2_665
O12 Sm1 Co O22 163.77(12) 10_557 2_665
Co Sm1 Co O22 -94.29(10) 3_565 2_665
Co Sm1 Co O22 6.69(10) 2_665 2_665
Co Sm1 Co O22 136.20(10) 10_557 2_665
O1 Sm1 Co O12 -163.27(18) . .
O1 Sm1 Co O12 113.60(15) 2_665 .
O1 Sm1 Co O12 -32.56(14) 3_565 .
O12 Sm1 Co O12 103.4(2) 2_665 .
O12 Sm1 Co O12 37.41(14) 3_565 .
O12 Sm1 Co O12 -174.04(8) 11_667 .
O12 Sm1 Co O12 -89.0(3) 12_567 .
O12 Sm1 Co O12 -100.48(19) 10_557 .
Co Sm1 Co O12 1.45(13) 3_565 .
Co Sm1 Co O12 102.43(13) 2_665 .
Co Sm1 Co O12 -128.06(13) 10_557 .
O1 Sm1 Co O13 -68.30(16) . .
O1 Sm1 Co O13 -151.43(11) 2_665 .
O1 Sm1 Co O13 62.41(10) 3_565 .
O12 Sm1 Co O13 -161.65(12) 2_665 .
O12 Sm1 Co O13 132.39(11) 3_565 .
O12 Sm1 Co O13 -79.07(12) 11_667 .
O12 Sm1 Co O13 94.97(16) . .
O12 Sm1 Co O13 5.9(2) 12_567 .
O12 Sm1 Co O13 -5.51(11) 10_557 .
Co Sm1 Co O13 96.42(10) 3_565 .
Co Sm1 Co O13 -162.59(9) 2_665 .
Co Sm1 Co O13 -33.09(9) 10_557 .
N12 Co O1 Co -67.8(5) . 10_557
N1 Co O1 Co 81.9(2) . 10_557
O22 Co O1 Co 169.90(17) 2_665 10_557
O12 Co O1 Co -101.28(18) . 10_557
O13 Co O1 Co -7.29(18) . 10_557
Sm1 Co O1 Co -112.6(2) . 10_557
N12 Co O1 Sm1 44.8(5) . .
N1 Co O1 Sm1 -165.48(16) . .
O22 Co O1 Sm1 -77.47(13) 2_665 .
O12 Co O1 Sm1 11.35(12) . .
O13 Co O1 Sm1 105.33(15) . .
O1 Sm1 O1 Co -120.47(11) 2_665 10_557
O1 Sm1 O1 Co 59.53(11) 3_565 10_557
O12 Sm1 O1 Co -168.83(15) 2_665 10_557
O12 Sm1 O1 Co 148.15(9) 3_565 10_557
O12 Sm1 O1 Co -72.10(12) 11_667 10_557
O12 Sm1 O1 Co 108.68(16) . 10_557
O12 Sm1 O1 Co -29.1(2) 12_567 10_557
O12 Sm1 O1 Co 10.39(11) 10_557 10_557
Co Sm1 O1 Co 98.82(7) 3_565 10_557
Co Sm1 O1 Co -149.38(10) 2_665 10_557
O1 Sm1 O1 Co 120.47(11) 2_665 .
O1 Sm1 O1 Co -59.53(11) 3_565 .
O12 Sm1 O1 Co 72.11(12) 2_665 .
O12 Sm1 O1 Co 29.1(2) 3_565 .
O12 Sm1 O1 Co 168.84(15) 11_667 .
O12 Sm1 O1 Co -10.38(11) . .
O12 Sm1 O1 Co -148.15(9) 12_567 .
O12 Sm1 O1 Co -108.67(16) 10_557 .
Co Sm1 O1 Co -20.24(15) 3_565 .
Co Sm1 O1 Co 91.56(12) 2_665 .
Co Sm1 O1 Co -119.1(2) 10_557 .
O1 Co O12 C12 178.3(4) . .
N12 Co O12 C12 10.3(4) . .
O22 Co O12 C12 -89.1(4) 2_665 .
O13 Co O12 C12 104.3(4) . .
Sm1 Co O12 C12 -170.4(4) . .
O1 Co O12 Sm1 -11.23(12) . .
N12 Co O12 Sm1 -179.2(2) . .
O22 Co O12 Sm1 81.35(15) 2_665 .
O13 Co O12 Sm1 -85.26(13) . .
O1 Sm1 O12 C12 176.8(5) . .
O1 Sm1 O12 C12 65.5(5) 2_665 .
O1 Sm1 O12 C12 -47.4(5) 3_565 .
O12 Sm1 O12 C12 103.0(5) 2_665 .
O12 Sm1 O12 C12 24.2(5) 3_565 .
O12 Sm1 O12 C12 175.7(5) 11_667 .
O12 Sm1 O12 C12 -48.5(5) 12_567 .
O12 Sm1 O12 C12 -116.4(5) 10_557 .
Co Sm1 O12 C12 -11.5(5) 3_565 .
Co Sm1 O12 C12 81.7(5) 2_665 .
Co Sm1 O12 C12 -151.3(5) 10_557 .
O1 Sm1 O12 Co 9.86(10) . .
O1 Sm1 O12 Co -101.39(16) 2_665 .
O1 Sm1 O12 Co 145.68(15) 3_565 .
O12 Sm1 O12 Co -63.91(17) 2_665 .
O12 Sm1 O12 Co -142.74(11) 3_565 .
O12 Sm1 O12 Co 8.75(11) 11_667 .
O12 Sm1 O12 Co 144.59(16) 12_567 .
O12 Sm1 O12 Co 76.67(13) 10_557 .
Co Sm1 O12 Co -178.40(15) 3_565 .
Co Sm1 O12 Co -85.27(11) 2_665 .
Co Sm1 O12 Co 41.78(10) 10_557 .
O1 Co N12 C22 -46.6(8) . .
N1 Co N12 C22 163.7(5) . .
O22 Co N12 C22 74.7(5) 2_665 .
O12 Co N12 C22 -12.4(4) . .
O13 Co N12 C22 -103.8(5) . .
Sm1 Co N12 C22 -13.0(5) . .
Co O22 C12 O12 7.9(8) 3_565 .
Co O22 C12 C22 -172.9(4) 3_565 .
Co O12 C12 O22 173.2(4) . .
Sm1 O12 C12 O22 7.8(9) . .
Co O12 C12 C22 -5.9(6) . .
Sm1 O12 C12 C22 -171.4(3) . .
Co N12 C22 C32 -104.5(6) . .
Co N12 C22 C12 12.9(6) . .
Co N12 C22 C42 132.1(5) . .
O22 C12 C22 N12 176.1(5) . .
O12 C12 C22 N12 -4.6(7) . .
O22 C12 C22 C32 -66.9(6) . .
O12 C12 C22 C32 112.4(6) . .
O22 C12 C22 C42 56.0(7) . .
O12 C12 C22 C42 -124.8(6) . .
O1 Co N1 C1 96.3(18) . .
N12 Co N1 C1 -94.6(18) . .
O22 Co N1 C1 4.2(18) 2_665 .
O13 Co N1 C1 170.7(18) . .
Sm1 Co N1 C1 81.1(19) . .
O23 N13 O13 Co 20.8(10) 10_557 .
O23 N13 O13 Co -159.6(6) . .
O23 N13 O13 Co 159.6(6) 10_557 10_557
O23 N13 O13 Co -20.8(10) . 10_557
O1 Co O13 N13 153.9(5) . .
N12 Co O13 N13 -44.8(5) . .
N1 Co O13 N13 54.5(5) . .
O22 Co O13 N13 141.8(6) 2_665 .
O12 Co O13 N13 -123.0(5) . .
Sm1 Co O13 N13 -165.6(5) . .
O1 Co O13 Co 6.05(15) . 10_557
N12 Co O13 Co 167.32(16) . 10_557
N1 Co O13 Co -93.32(18) . 10_557
O22 Co O13 Co -6.1(7) 2_665 10_557
O12 Co O13 Co 89.19(15) . 10_557
Sm1 Co O13 Co 46.52(12) . 10_557
