#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:30:17 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180082 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/28/7052821.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_7052821
loop_
_publ_author_name
'Wu, Xiao'
'Lin, Zhihua'
'He, Cheng'
'Duan, Chunying'
_publ_section_title
;
 Catalytic performance of lanthanide molecular solids containing
 well-modified metal--organic octahedra
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              161
_journal_paper_doi               10.1039/c1nj20736a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C114 H111 Cl15 N54 O76 Sm6'
_chemical_formula_weight         4887.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            6
_cell_length_a                   28.803(4)
_cell_length_b                   28.803(4)
_cell_length_c                   44.831(9)
_cell_measurement_temperature    180(2)
_cell_volume                     32210(9)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            22518
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    1.890
_exptl_absorpt_correction_T_max  0.7647
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14448
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         11317
_refine_ls_number_restraints     138
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1788
_refine_ls_R_factor_gt           0.0791
_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)+(0.1551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2111
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                4968
_reflns_number_total             11317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20736a.txt
_cod_data_source_block           Sm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        32211(9)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7052821
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Sm1 Sm 0.792803(19) 0.21510(2) -0.026849(14) 0.05653(18) Uani 1 1 d . . .
Sm2 Sm 0.910777(19) 0.45693(2) 0.165015(13) 0.05739(18) Uani 1 1 d . . .
C1 C 0.7454(4) 0.2328(4) 0.0714(2) 0.057(3) Uani 1 1 d . . .
C2 C 0.7901(3) 0.2821(4) 0.0809(2) 0.056(3) Uani 1 1 d . . .
H2A H 0.8187 0.3007 0.0680 0.068 Uiso 1 1 calc R . .
C3 C 0.7918(3) 0.3021(4) 0.1081(2) 0.048(3) Uani 1 1 d . . .
C4 C 0.7525(4) 0.2735(4) 0.1273(2) 0.063(3) Uani 1 1 d . . .
H4A H 0.7556 0.2863 0.1467 0.076 Uiso 1 1 calc R . .
C5 C 0.7063(4) 0.2248(4) 0.1197(2) 0.054(3) Uani 1 1 d . . .
C6 C 0.7038(4) 0.2053(4) 0.0920(3) 0.062(3) Uani 1 1 d . . .
H6A H 0.6739 0.1731 0.0864 0.075 Uiso 1 1 calc R . .
C7 C 0.7462(4) 0.2151(3) 0.0400(2) 0.050(3) Uani 1 1 d . . .
C8 C 0.6640(4) 0.1248(4) -0.0133(3) 0.061(3) Uani 1 1 d . . .
H8A H 0.6327 0.1047 -0.0024 0.073 Uiso 1 1 calc R . .
C9 C 0.6645(4) 0.1146(4) -0.0444(3) 0.066(3) Uani 1 1 d . . .
C10 C 0.6206(5) 0.0786(5) -0.0588(3) 0.089(4) Uani 1 1 d . . .
H10A H 0.5884 0.0583 -0.0487 0.107 Uiso 1 1 calc R . .
C11 C 0.6242(5) 0.0718(6) -0.0900(4) 0.125(6) Uani 1 1 d . . .
H11A H 0.5937 0.0487 -0.1007 0.150 Uiso 1 1 calc R . .
C12 C 0.6704(5) 0.0982(6) -0.1034(3) 0.108(5) Uani 1 1 d . . .
H12A H 0.6737 0.0914 -0.1234 0.129 Uiso 1 1 calc R . .
C13 C 0.7161(4) 0.1378(5) -0.0871(3) 0.086(4) Uani 1 1 d . . .
H13A H 0.7488 0.1582 -0.0967 0.103 Uiso 1 1 calc R . .
N3 N 0.7118(3) 0.1453(3) -0.0583(2) 0.074(3) Uani 1 1 d . . .
C14 C 0.8366(4) 0.3545(4) 0.1192(3) 0.058(3) Uani 1 1 d . . .
C15 C 0.9484(3) 0.4687(4) 0.0924(2) 0.057(3) Uani 1 1 d . . .
H15A H 0.9495 0.4593 0.0727 0.068 Uiso 1 1 calc R . .
C16 C 0.9868(4) 0.5224(4) 0.1032(2) 0.057(3) Uani 1 1 d . . .
C17 C 1.0297(4) 0.5568(4) 0.0848(3) 0.086(4) Uani 1 1 d . . .
H17A H 1.0347 0.5481 0.0656 0.103 Uiso 1 1 calc R . .
C18 C 1.0660(4) 0.6081(5) 0.0992(4) 0.102(5) Uani 1 1 d . . .
H18A H 1.0968 0.6328 0.0892 0.123 Uiso 1 1 calc R . .
C19 C 1.0561(5) 0.6211(5) 0.1272(3) 0.097(5) Uani 1 1 d . . .
H19A H 1.0783 0.6546 0.1357 0.116 Uiso 1 1 calc R . .
C20 C 1.0152(5) 0.5851(4) 0.1411(3) 0.079(4) Uani 1 1 d . . .
H20A H 1.0089 0.5945 0.1598 0.095 Uiso 1 1 calc R . .
N6 N 0.9789(3) 0.5336(3) 0.1314(2) 0.070(3) Uani 1 1 d . . .
C21 C 0.6601(4) 0.1903(4) 0.1406(2) 0.055(3) Uani 1 1 d . . .
C22 C 0.6123(4) 0.2026(5) 0.2088(3) 0.087(4) Uani 1 1 d . . .
H22A H 0.6383 0.2370 0.2145 0.104 Uiso 1 1 calc R . .
C23 C 0.5665(6) 0.1681(6) 0.2276(3) 0.109(5) Uani 1 1 d . . .
C24 C 0.5622(7) 0.1894(7) 0.2559(4) 0.139(6) Uani 1 1 d . . .
H24A H 0.5878 0.2240 0.2614 0.167 Uiso 1 1 calc R . .
C25 C 0.5189(9) 0.1573(7) 0.2753(5) 0.198(11) Uani 1 1 d . . .
H25A H 0.5137 0.1685 0.2938 0.237 Uiso 1 1 calc R . .
C26 C 0.4893(9) 0.1130(10) 0.2644(4) 0.204(10) Uani 1 1 d . . .
H26A H 0.4605 0.0901 0.2764 0.245 Uiso 1 1 calc R . .
C27 C 0.4917(7) 0.0891(6) 0.2344(4) 0.150(7) Uani 1 1 d . . .
H27A H 0.4655 0.0552 0.2282 0.181 Uiso 1 1 calc R . .
N9 N 0.5334(4) 0.1203(4) 0.2181(2) 0.093(4) Uani 1 1 d . . .
C28 C 0.6531(4) 0.2815(4) -0.0285(2) 0.055(3) Uani 1 1 d . . .
H28A H 0.6435 0.2455 -0.0287 0.066 Uiso 1 1 calc R . .
C29 C 0.7058(3) 0.3187(3) -0.0283(2) 0.047(3) Uani 1 1 d . . .
C30 C 0.7460(4) 0.3003(4) -0.0285(2) 0.051(3) Uani 1 1 d . . .
C31 C 0.8829(4) 0.3494(4) -0.0179(2) 0.065(3) Uani 1 1 d . . .
H31A H 0.8964 0.3863 -0.0173 0.077 Uiso 1 1 calc R . .
C32 C 0.9184(4) 0.3295(4) -0.0149(3) 0.069(3) Uani 1 1 d . . .
C33 C 0.9710(4) 0.3609(5) -0.0106(4) 0.104(5) Uani 1 1 d . . .
H33A H 0.9852 0.3976 -0.0083 0.125 Uiso 1 1 calc R . .
C34 C 1.0050(6) 0.3400(6) -0.0094(5) 0.168(9) Uani 1 1 d . . .
H34A H 1.0420 0.3626 -0.0089 0.201 Uiso 1 1 calc R . .
C35 C 0.9839(5) 0.2871(6) -0.0091(4) 0.144(6) Uani 1 1 d . . .
H35A H 1.0055 0.2719 -0.0065 0.173 Uiso 1 1 calc R . .
C36 C 0.9265(4) 0.2535(5) -0.0131(3) 0.095(5) Uani 1 1 d . . .
H36A H 0.9114 0.2164 -0.0135 0.114 Uiso 1 1 calc R . .
N12 N 0.8942(3) 0.2750(3) -0.0161(2) 0.073(3) Uani 1 1 d . . .
N1 N 0.7026(3) 0.1738(3) 0.02922(19) 0.053(2) Uani 1 1 d . . .
H1A H 0.6740 0.1560 0.0397 0.063 Uiso 1 1 calc R . .
N2 N 0.7062(3) 0.1612(3) 0.0000(2) 0.055(2) Uani 1 1 d . . .
N4 N 0.8740(3) 0.3867(3) 0.09946(19) 0.057(2) Uani 1 1 d . . .
H4B H 0.8728 0.3774 0.0811 0.068 Uiso 1 1 calc R . .
N5 N 0.9143(3) 0.4355(3) 0.10988(19) 0.056(2) Uani 1 1 d . . .
N7 N 0.6573(3) 0.2130(3) 0.16627(19) 0.060(3) Uani 1 1 d . . .
H7A H 0.6811 0.2449 0.1714 0.073 Uiso 1 1 calc R . .
N8 N 0.6137(3) 0.1812(3) 0.18346(19) 0.057(2) Uani 1 1 d . . .
N10 N 0.7975(3) 0.3371(3) -0.02253(18) 0.053(2) Uani 1 1 d . . .
H10B H 0.8079 0.3704 -0.0196 0.064 Uiso 1 1 calc R . .
N11 N 0.8313(3) 0.3174(3) -0.02154(19) 0.057(2) Uani 1 1 d . . .
O1 O 0.7868(2) 0.2387(3) 0.02505(15) 0.067(2) Uani 1 1 d . . .
O2 O 0.8400(2) 0.3682(2) 0.14575(17) 0.062(2) Uani 1 1 d . . .
O3 O 0.6271(2) 0.1446(2) 0.13423(15) 0.060(2) Uani 1 1 d . . .
O4 O 0.7322(2) 0.2521(2) -0.03347(15) 0.058(2) Uani 1 1 d . . .
N13 N 0.8523(4) 0.2402(4) -0.0814(3) 0.096(4) Uani 1 1 d . . .
O5 O 0.8234(3) 0.2596(3) -0.0761(2) 0.095(3) Uani 1 1 d . . .
O6 O 0.8442(3) 0.1993(3) -0.0649(2) 0.097(3) Uani 1 1 d . . .
O7 O 0.8783(5) 0.2538(4) -0.1043(3) 0.200(6) Uani 1 1 d . . .
N14 N 0.8000(5) 0.1254(5) 0.0020(4) 0.132(3) Uani 1 1 d U . .
O9 O 0.7787(4) 0.1216(4) -0.0197(3) 0.129(3) Uani 1 1 d U . .
O8 O 0.8254(4) 0.1739(4) 0.0107(3) 0.140(3) Uani 1 1 d U . .
O10 O 0.8059(5) 0.0912(5) 0.0167(4) 0.220(7) Uani 1 1 d . . .
N15 N 0.9850(4) 0.4165(5) 0.1627(3) 0.104(4) Uani 1 1 d . . .
O11 O 0.9389(4) 0.3868(4) 0.1726(2) 0.118(4) Uani 1 1 d . . .
O12 O 0.9999(3) 0.4623(4) 0.1554(2) 0.107(3) Uani 1 1 d . . .
O13 O 1.0147(4) 0.3918(4) 0.1633(3) 0.142(4) Uani 1 1 d . . .
N16 N 0.9546(5) 0.5419(5) 0.2075(3) 0.125(5) Uani 1 1 d U . .
O14 O 0.9149(3) 0.5342(3) 0.1912(2) 0.092(3) Uani 1 1 d . . .
O15 O 0.9796(3) 0.5151(4) 0.2014(2) 0.101(3) Uani 1 1 d . . .
O16 O 0.9699(4) 0.5780(5) 0.2298(3) 0.151(5) Uani 1 1 d . . .
N17 N 0.5765(3) 0.1504(3) 0.0320(2) 0.060(3) Uani 1 1 d . . .
O17 O 0.5322(3) 0.1442(3) 0.03754(17) 0.075(2) Uani 1 1 d . . .
O18 O 0.5993(3) 0.1703(3) 0.00880(19) 0.079(2) Uani 1 1 d . . .
O19 O 0.5982(2) 0.1355(3) 0.05282(17) 0.073(2) Uani 1 1 d . . .
N18 N 0.6667 0.3333 0.1658(8) 0.182(15) Uani 1 3 d S . .
O20 O 0.7046(3) 0.3252(3) 0.1746(2) 0.096(3) Uani 1 1 d . . .
N19 N 0.6667 0.3333 0.2493(11) 0.202(15) Uani 1 3 d SU . .
O21 O 0.6783(7) 0.3039(7) 0.2527(6) 0.292(11) Uani 1 1 d U . .
C37 C 0.9351(10) 0.2828(11) 0.0913(7) 0.105(8) Uani 0.50 1 d PU . .
Cl1 Cl 0.9475(4) 0.3377(4) 0.0643(2) 0.163(4) Uani 0.50 1 d P . .
Cl2 Cl 0.9210(3) 0.2963(3) 0.12381(15) 0.157(2) Uani 0.50 1 d P . .
Cl3 Cl 0.8861(3) 0.2277(3) 0.0740(2) 0.127(3) Uani 0.50 1 d P . .
C38 C 0.6667 0.3333 0.0673(7) 0.122(10) Uani 1 3 d SU . .
Cl4 Cl 0.6667 0.3333 0.1061(4) 0.221(7) Uani 0.75 3 d SP . .
Cl5 Cl 0.6357(3) 0.2711(2) 0.05493(19) 0.174(3) Uani 0.75 1 d PU . .
C40 C 0.9791(6) 0.1413(9) 0.0453(4) 0.023(8) Uani 0.17 1 d PDU . .
Cl9 Cl 1.0199(5) 0.1585(10) 0.0191(3) 0.144(12) Uani 0.17 1 d PD . .
Cl10 Cl 0.9988(5) 0.1864(6) 0.0690(3) 0.090(5) Uani 0.17 1 d PDU . .
Cl11 Cl 0.9230(4) 0.1278(6) 0.0324(3) 0.066(4) Uani 0.17 1 d PDU . .
C41 C 0.7154(6) 0.0814(7) 0.1007(4) 0.111(12) Uani 0.33 1 d PDU . .
Cl12 Cl 0.7693(3) 0.1110(6) 0.0812(4) 0.293(9) Uani 0.33 1 d PD . .
Cl13 Cl 0.7133(4) 0.0325(4) 0.1180(3) 0.169(6) Uani 0.33 1 d PD . .
Cl14 Cl 0.6651(3) 0.0627(3) 0.0789(2) 0.071(3) Uani 0.33 1 d PD . .
N20 N 1.0000 0.5000 0.0000 0.042(4) Uani 0.67 2 d SPD . .
O27 O 1.0443(4) 0.5188(7) 0.0112(3) 0.057(6) Uani 0.33 1 d PD . .
O28 O 0.9600(6) 0.4820(13) 0.0154(4) 0.133(10) Uani 0.33 1 d PDU . .
O29 O 0.9958(9) 0.5068(15) -0.0267(3) 0.183(13) Uani 0.33 1 d PDU . .
C39 C 0.6068(6) 0.2072(8) -0.1215(4) 0.126(7) Uani 0.33 1 d PDU A 1
Cl8 Cl 0.5589(3) 0.2092(4) -0.1054(2) 0.100(4) Uani 0.33 1 d PDU A 1
Cl7 Cl 0.6558(3) 0.2277(4) -0.0996(2) 0.144(4) Uani 0.33 1 d PDU A 1
Cl6 Cl 0.6272(5) 0.2532(6) -0.1464(2) 0.214(8) Uani 0.33 1 d PDU A 1
O1W O 0.5967(6) 0.1657(6) -0.0772(5) 0.209(8) Uani 0.75 1 d P B 2
O2W O 0.6667 0.3333 0.3333 0.141(8) Uani 0.50 6 d SPU C 2
O3W O 0.7309(5) 0.5564(7) 0.1921(3) 0.149(6) Uani 0.67 1 d P . .
O5W O 0.8399(3) 0.5773(3) 0.1885(3) 0.135(4) Uani 1 1 d . . .
O4W O 0.7363(7) 0.4962(8) 0.2184(5) 0.153(9) Uani 0.50 1 d P . .
C43 C 0.5622(13) 0.1154(13) -0.1800(9) 0.077(10) Uani 0.33 1 d PU . .
O23 O 0.5810(9) 0.1188(9) -0.1535(5) 0.091(7) Uani 0.33 1 d PU . .
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'
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
O6 Sm1 O1 147.7(3) . .
O6 Sm1 O4 128.3(3) . .
O1 Sm1 O4 80.3(2) . .
O6 Sm1 O5 52.0(3) . .
O1 Sm1 O5 139.1(3) . .
O4 Sm1 O5 79.4(3) . .
O6 Sm1 N2 137.0(3) . .
O1 Sm1 N2 61.8(2) . .
O4 Sm1 N2 68.0(2) . .
O5 Sm1 N2 137.6(3) . .
O6 Sm1 O8 88.6(4) . .
O1 Sm1 O8 65.7(3) . .
O4 Sm1 O8 143.0(3) . .
O5 Sm1 O8 136.4(3) . .
N2 Sm1 O8 82.8(3) . .
O6 Sm1 O9 71.3(3) . .
O1 Sm1 O9 100.3(3) . .
O4 Sm1 O9 134.4(3) . .
O5 Sm1 O9 119.2(3) . .
N2 Sm1 O9 72.5(3) . .
O8 Sm1 O9 46.3(3) . .
O6 Sm1 N11 108.7(3) . .
O1 Sm1 N11 69.3(3) . .
O4 Sm1 N11 60.9(2) . .
O5 Sm1 N11 69.8(3) . .
N2 Sm1 N11 113.0(3) . .
O8 Sm1 N11 115.4(3) . .
O9 Sm1 N11 161.3(3) . .
O6 Sm1 N12 70.5(3) . .
O1 Sm1 N12 81.5(3) . .
O4 Sm1 N12 122.6(2) . .
O5 Sm1 N12 80.2(3) . .
N2 Sm1 N12 140.3(3) . .
O8 Sm1 N12 67.9(3) . .
O9 Sm1 N12 102.2(3) . .
N11 Sm1 N12 61.7(3) . .
O6 Sm1 N3 82.6(3) . .
O1 Sm1 N3 124.6(3) . .
O4 Sm1 N3 73.4(2) . .
O5 Sm1 N3 82.3(3) . .
N2 Sm1 N3 63.2(3) . .
O8 Sm1 N3 113.8(3) . .
O9 Sm1 N3 69.1(3) . .
N11 Sm1 N3 129.6(3) . .
N12 Sm1 N3 153.1(3) . .
O6 Sm1 N13 27.1(3) . .
O1 Sm1 N13 148.8(2) . .
O4 Sm1 N13 104.5(3) . .
O5 Sm1 N13 25.5(3) . .
N2 Sm1 N13 148.9(3) . .
O8 Sm1 N13 112.0(4) . .
O9 Sm1 N13 97.7(3) . .
N11 Sm1 N13 86.0(3) . .
N12 Sm1 N13 69.9(3) . .
N3 Sm1 N13 85.7(3) . .
O6 Sm1 N14 80.2(4) . .
O1 Sm1 N14 82.8(4) . .
O4 Sm1 N14 142.4(3) . .
O5 Sm1 N14 132.2(4) . .
N2 Sm1 N14 74.5(3) . .
O8 Sm1 N14 24.8(3) . .
O9 Sm1 N14 21.6(3) . .
N11 Sm1 N14 140.3(3) . .
N12 Sm1 N14 87.3(3) . .
N3 Sm1 N14 89.4(3) . .
N13 Sm1 N14 107.2(4) . .
O14 Sm2 O15 54.0(3) . .
O14 Sm2 O3 75.2(3) . 2_655
O15 Sm2 O3 125.8(3) . 2_655
O14 Sm2 O2 137.3(2) . .
O15 Sm2 O2 153.2(3) . .
O3 Sm2 O2 78.1(2) 2_655 .
O14 Sm2 N8 70.4(3) . 2_655
O15 Sm2 N8 110.4(3) . 2_655
O3 Sm2 N8 61.5(2) 2_655 2_655
O2 Sm2 N8 67.7(3) . 2_655
O14 Sm2 O12 115.9(3) . .
O15 Sm2 O12 68.0(3) . .
O3 Sm2 O12 132.0(3) 2_655 .
O2 Sm2 O12 106.7(3) . .
N8 Sm2 O12 165.3(3) 2_655 .
O14 Sm2 O11 139.6(3) . .
O15 Sm2 O11 89.1(3) . .
O3 Sm2 O11 144.6(3) 2_655 .
O2 Sm2 O11 69.8(3) . .
N8 Sm2 O11 116.3(3) 2_655 .
O12 Sm2 O11 49.9(3) . .
O14 Sm2 N5 133.4(3) . .
O15 Sm2 N5 133.4(3) . .
O3 Sm2 N5 69.1(2) 2_655 .
O2 Sm2 N5 61.9(2) . .
N8 Sm2 N5 114.4(3) 2_655 .
O12 Sm2 N5 71.9(3) . .
O11 Sm2 N5 82.6(3) . .
O14 Sm2 N6 80.4(3) . .
O15 Sm2 N6 78.2(3) . .
O3 Sm2 N6 75.4(3) 2_655 .
O2 Sm2 N6 123.8(3) . .
N8 Sm2 N6 132.4(3) 2_655 .
O12 Sm2 N6 62.2(3) . .
O11 Sm2 N6 110.4(3) . .
N5 Sm2 N6 62.5(3) . .
O14 Sm2 N9 81.6(3) . 2_655
O15 Sm2 N9 72.0(3) . 2_655
O3 Sm2 N9 122.0(3) 2_655 2_655
O2 Sm2 N9 85.1(3) . 2_655
N8 Sm2 N9 60.7(3) 2_655 2_655
O12 Sm2 N9 105.9(3) . 2_655
O11 Sm2 N9 70.5(3) . 2_655
N5 Sm2 N9 143.3(3) . 2_655
N6 Sm2 N9 150.3(3) . 2_655
O14 Sm2 N16 26.7(3) . .
O15 Sm2 N16 27.6(3) . .
O3 Sm2 N16 101.1(4) 2_655 .
O2 Sm2 N16 153.5(3) . .
N8 Sm2 N16 88.4(3) 2_655 .
O12 Sm2 N16 93.5(4) . .
O11 Sm2 N16 114.3(4) . .
N5 Sm2 N16 143.0(3) . .
N6 Sm2 N16 80.5(3) . .
N9 Sm2 N16 72.8(4) 2_655 .
O14 Sm2 N15 131.8(3) . .
O15 Sm2 N15 78.1(3) . .
O3 Sm2 N15 144.1(3) 2_655 .
O2 Sm2 N15 88.0(3) . .
N8 Sm2 N15 141.6(3) 2_655 .
O12 Sm2 N15 24.5(3) . .
O11 Sm2 N15 25.4(3) . .
N5 Sm2 N15 75.1(3) . .
N6 Sm2 N15 85.7(3) . .
N9 Sm2 N15 89.0(3) 2_655 .
N16 Sm2 N15 105.6(4) . .
C6 C1 C2 117.3(10) . .
C6 C1 C7 125.4(8) . .
C2 C1 C7 117.3(9) . .
C3 C2 C1 121.6(9) . .
C4 C3 C2 119.0(9) . .
C4 C3 C14 116.5(9) . .
C2 C3 C14 124.5(9) . .
C3 C4 C5 123.2(10) . .
C6 C5 C4 117.6(9) . .
C6 C5 C21 116.6(8) . .
C4 C5 C21 125.8(9) . .
C5 C6 C1 121.1(9) . .
O1 C7 N1 121.3(9) . .
O1 C7 C1 120.0(8) . .
N1 C7 C1 118.7(8) . .
N2 C8 C9 121.2(9) . .
C10 C9 N3 122.6(11) . .
C10 C9 C8 122.0(9) . .
N3 C9 C8 115.3(9) . .
C9 C10 C11 118.5(11) . .
C12 C11 C10 119.9(13) . .
C11 C12 C13 119.2(13) . .
N3 C13 C12 120.2(10) . .
C13 N3 C9 119.3(9) . .
C13 N3 Sm1 122.2(7) . .
C9 N3 Sm1 118.5(7) . .
O2 C14 N4 120.3(8) . .
O2 C14 C3 122.0(9) . .
N4 C14 C3 117.7(9) . .
N5 C15 C16 119.7(10) . .
N6 C16 C17 125.0(9) . .
N6 C16 C15 115.5(9) . .
C17 C16 C15 119.3(10) . .
C16 C17 C18 112.8(12) . .
C19 C18 C17 122.3(11) . .
C20 C19 C18 117.1(12) . .
C19 C20 N6 127.8(12) . .
C16 N6 C20 114.8(9) . .
C16 N6 Sm2 119.3(6) . .
C20 N6 Sm2 125.2(7) . .
O3 C21 N7 121.5(9) . .
O3 C21 C5 121.5(10) . .
N7 C21 C5 117.1(8) . .
N8 C22 C23 114.5(11) . .
N9 C23 C24 124.8(14) . .
N9 C23 C22 117.8(13) . .
C24 C23 C22 117.4(13) . .
C25 C24 C23 119.8(15) . .
C26 C25 C24 111(2) . .
C25 C26 C27 131(2) . .
N9 C27 C26 114.6(15) . .
C23 N9 C27 118.7(13) . .
C23 N9 Sm2 120.5(9) . 3_665
C27 N9 Sm2 120.6(10) . 3_665
C29 C28 C29 123.4(11) . 3_665
C28 C29 C28 116.6(11) . 2_655
C28 C29 C30 118.7(9) . .
C28 C29 C30 124.7(8) 2_655 .
O4 C30 N10 121.2(9) . .
O4 C30 C29 121.3(8) . .
N10 C30 C29 117.4(8) . .
N11 C31 C32 121.6(10) . .
C33 C32 N12 122.5(11) . .
C33 C32 C31 123.3(11) . .
N12 C32 C31 114.2(8) . .
C32 C33 C34 121.5(12) . .
C35 C34 C33 118.7(13) . .
C34 C35 C36 118.7(14) . .
N12 C36 C35 121.3(11) . .
C36 N12 C32 116.7(9) . .
C36 N12 Sm1 121.1(7) . .
C32 N12 Sm1 122.0(7) . .
C7 N1 N2 115.0(8) . .
C8 N2 N1 119.3(8) . .
C8 N2 Sm1 121.8(7) . .
N1 N2 Sm1 118.7(5) . .
C14 N4 N5 117.1(8) . .
C15 N5 N4 120.5(9) . .
C15 N5 Sm2 122.1(7) . .
N4 N5 Sm2 117.2(6) . .
C21 N7 N8 114.6(8) . .
C22 N8 N7 114.3(8) . .
C22 N8 Sm2 126.4(7) . 3_665
N7 N8 Sm2 119.3(6) . 3_665
C30 N10 N11 114.5(8) . .
C31 N11 N10 120.6(8) . .
C31 N11 Sm1 120.2(7) . .
N10 N11 Sm1 119.1(5) . .
C7 O1 Sm1 123.2(6) . .
C14 O2 Sm2 123.4(6) . .
C21 O3 Sm2 122.9(7) . 3_665
C30 O4 Sm1 123.5(6) . .
O7 N13 O5 117.4(14) . .
O7 N13 O6 124.8(13) . .
O5 N13 O6 116.4(10) . .
O7 N13 Sm1 176.3(9) . .
O5 N13 Sm1 59.8(6) . .
O6 N13 Sm1 58.5(6) . .
N13 O5 Sm1 94.7(7) . .
N13 O6 Sm1 94.4(7) . .
O9 N14 O10 130.8(15) . .
O9 N14 O8 111.0(14) . .
O10 N14 O8 117.9(15) . .
O9 N14 Sm1 55.9(8) . .
O10 N14 Sm1 173.3(12) . .
O8 N14 Sm1 55.5(8) . .
N14 O9 Sm1 102.5(10) . .
N14 O8 Sm1 99.6(10) . .
O12 N15 O11 121.3(13) . .
O12 N15 O13 127.0(10) . .
O11 N15 O13 111.5(12) . .
O12 N15 Sm2 60.3(7) . .
O11 N15 Sm2 61.1(7) . .
O13 N15 Sm2 172.6(9) . .
N15 O11 Sm2 93.5(9) . .
N15 O12 Sm2 95.2(7) . .
O14 N16 O15 118.7(12) . .
O14 N16 O16 118.5(14) . .
O15 N16 O16 122.8(13) . .
O14 N16 Sm2 59.7(6) . .
O15 N16 Sm2 59.8(6) . .
O16 N16 Sm2 172.8(9) . .
N16 O14 Sm2 93.7(8) . .
N16 O15 Sm2 92.6(7) . .
O18 N17 O17 121.7(10) . .
O18 N17 O19 122.2(8) . .
O17 N17 O19 116.1(8) . .
O20 N18 O20 111.1(16) . 3_665
O20 N18 O20 111.1(16) . 2_655
O20 N18 O20 111.1(16) 3_665 2_655
O21 N19 O21 118.0(16) . 2_655
O21 N19 O21 118.0(16) . 3_665
O21 N19 O21 118.0(16) 2_655 3_665
Cl2 C37 Cl3 116.5(16) . .
Cl2 C37 Cl1 110.2(16) . .
Cl3 C37 Cl1 102.3(15) . .
Cl5 C38 Cl5 109.3(11) . 2_655
Cl5 C38 Cl5 109.3(11) . 3_665
Cl5 C38 Cl5 109.3(11) 2_655 3_665
Cl5 C38 Cl4 109.6(11) . .
Cl5 C38 Cl4 109.6(11) 2_655 .
Cl5 C38 Cl4 109.6(11) 3_665 .
Cl10 C40 Cl9 110.5(13) . .
Cl10 C40 Cl11 111.0(14) . .
Cl9 C40 Cl11 108.6(13) . .
Cl13 C41 Cl14 112.0(11) . .
Cl13 C41 Cl12 109.6(12) . .
Cl14 C41 Cl12 108.6(12) . .
O28 N20 O28 180.0(15) . 10_765
O28 N20 O27 58.9(10) . 10_765
O28 N20 O27 121.1(10) 10_765 10_765
O28 N20 O27 121.1(10) . .
O28 N20 O27 58.9(10) 10_765 .
O27 N20 O27 180(2) 10_765 .
O28 N20 O29 61.8(11) . 10_765
O28 N20 O29 118.2(11) 10_765 10_765
O27 N20 O29 119.7(10) 10_765 10_765
O27 N20 O29 60.3(10) . 10_765
O28 N20 O29 118.2(11) . .
O28 N20 O29 61.8(11) 10_765 .
O27 N20 O29 60.3(10) 10_765 .
O27 N20 O29 119.7(10) . .
O29 N20 O29 180(4) 10_765 .
O28 O27 N20 60.4(8) 10_765 .
O28 O27 O29 119.7(16) 10_765 10_765
N20 O27 O29 60.3(9) . 10_765
O27 O28 N20 60.7(9) 10_765 .
O27 O28 O29 119.3(17) 10_765 10_765
N20 O28 O29 59.7(9) . 10_765
N20 O29 O27 59.4(9) . 10_765
N20 O29 O28 58.6(9) . 10_765
O27 O29 O28 117.0(18) 10_765 10_765
Cl7 C39 Cl8 109.8(11) . .
Cl7 C39 Cl6 103.6(10) . .
Cl8 C39 Cl6 104.7(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O6 2.448(8) .
Sm1 O1 2.454(7) .
Sm1 O4 2.475(7) .
Sm1 O5 2.483(9) .
Sm1 N2 2.491(7) .
Sm1 O8 2.499(12) .
Sm1 O9 2.535(10) .
Sm1 N11 2.588(8) .
Sm1 N12 2.589(8) .
Sm1 N3 2.604(8) .
Sm1 N13 2.863(11) .
Sm1 N14 2.987(14) .
Sm2 O14 2.465(8) .
Sm2 O15 2.466(8) .
Sm2 O3 2.482(6) 2_655
Sm2 O2 2.495(6) .
Sm2 N8 2.516(8) 2_655
Sm2 O12 2.532(9) .
Sm2 O11 2.546(10) .
Sm2 N5 2.562(8) .
Sm2 N6 2.581(8) .
Sm2 N9 2.632(11) 2_655
Sm2 N16 2.851(13) .
Sm2 N15 2.902(13) .
C1 C6 1.401(13) .
C1 C2 1.423(12) .
C1 C7 1.503(14) .
C2 C3 1.337(13) .
C3 C4 1.331(13) .
C3 C14 1.499(12) .
C4 C5 1.409(12) .
C5 C6 1.352(14) .
C5 C21 1.520(13) .
C7 O1 1.218(10) .
C7 N1 1.316(10) .
C8 N2 1.288(11) .
C8 C9 1.427(15) .
C9 C10 1.334(14) .
C9 N3 1.351(12) .
C10 C11 1.421(18) .
C11 C12 1.304(17) .
C12 C13 1.439(15) .
C13 N3 1.323(14) .
C14 O2 1.241(12) .
C14 N4 1.343(12) .
C15 N5 1.246(11) .
C15 C16 1.461(12) .
C16 N6 1.354(13) .
C16 C17 1.400(14) .
C17 C18 1.466(16) .
C18 C19 1.379(18) .
C19 C20 1.274(15) .
C20 N6 1.390(12) .
C21 O3 1.211(10) .
C21 N7 1.347(13) .
C22 N8 1.305(15) .
C22 C23 1.458(17) .
C23 N9 1.294(16) .
C23 C24 1.44(2) .
C24 C25 1.42(2) .
C25 C26 1.23(3) .
C26 C27 1.53(3) .
C27 N9 1.305(17) .
N9 Sm2 2.632(11) 3_665
C28 C29 1.351(11) .
C28 C29 1.378(13) 3_665
C29 C28 1.378(13) 2_655
C29 C30 1.495(14) .
C30 O4 1.258(10) .
C30 N10 1.350(11) .
C31 N11 1.310(11) .
C31 C32 1.406(15) .
C32 C33 1.335(14) .
C32 N12 1.365(13) .
C33 C34 1.38(2) .
C34 C35 1.33(2) .
C35 C36 1.450(16) .
C36 N12 1.355(15) .
N1 N2 1.376(11) .
N4 N5 1.382(10) .
N7 N8 1.363(10) .
N8 Sm2 2.516(8) 3_665
N10 N11 1.353(11) .
O3 Sm2 2.482(6) 3_665
N13 O7 1.215(14) .
N13 O5 1.236(13) .
N13 O6 1.309(13) .
N14 O9 1.126(16) .
N14 O10 1.267(16) .
N14 O8 1.272(15) .
N15 O12 1.209(14) .
N15 O11 1.247(12) .
N15 O13 1.359(16) .
N16 O14 1.282(15) .
N16 O15 1.321(16) .
N16 O16 1.349(16) .
N17 O18 1.208(10) .
N17 O17 1.221(10) .
N17 O19 1.311(11) .
N18 O20 1.287(14) .
N18 O20 1.287(14) 3_665
N18 O20 1.287(14) 2_655
N19 O21 1.07(2) .
N19 O21 1.07(2) 2_655
N19 O21 1.07(2) 3_665
C37 Cl2 1.61(3) .
C37 Cl3 1.69(3) .
C37 Cl1 1.88(3) .
C38 Cl5 1.647(12) .
C38 Cl5 1.647(12) 2_655
C38 Cl5 1.647(12) 3_665
C38 Cl4 1.74(3) .
C40 Cl10 1.549(17) .
C40 Cl9 1.557(16) .
C40 Cl11 1.571(16) .
C41 Cl13 1.582(16) .
C41 Cl14 1.601(15) .
C41 Cl12 1.604(16) .
N20 O28 1.215(14) .
N20 O28 1.215(14) 10_765
N20 O27 1.217(11) 10_765
N20 O27 1.217(11) .
N20 O29 1.229(14) 10_765
N20 O29 1.229(14) .
O27 O28 1.20(2) 10_765
O27 O29 1.23(2) 10_765
O28 O27 1.20(2) 10_765
O28 O29 1.25(3) 10_765
O29 O27 1.23(2) 10_765
O29 O28 1.25(3) 10_765
C39 Cl7 1.571(15) .
C39 Cl8 1.583(17) .
C39 Cl6 1.603(17) .
C43 O23 1.29(4) .
