#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:10:57 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/81/7248173.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_7248173
loop_
_publ_author_name
'Gavrikov, Andrey V.'
'Ilyukhin, Andrey B.'
_publ_section_title
;
 Union is strength: π--π stacking interactions are capable of preventing
 solid-state racemization of tris-chelate complexes
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1677
_journal_page_last               1682
_journal_paper_doi               10.1039/D4CE00104D
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H24 Co N6, C12 H8 N7 O15 Sm, 3(C2 H3 N)'
_chemical_formula_sum            'C54 H41 Co N16 O15 Sm'
_chemical_formula_weight         1363.31
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2023-12-09T15:22:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-12-11 deposited with the CCDC.	2024-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4061(10)
_cell_length_b                   20.1133(17)
_cell_length_c                   21.9689(19)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.16
_cell_measurement_theta_min      2.23
_cell_volume                     5481.8(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS D8 VENTURE PHOTON III C14 IuS 3.0'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            108991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.154
_diffrn_reflns_theta_min         2.113
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  0.4926
_exptl_absorpt_correction_T_min  0.3207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       plate
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 6037 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         14750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[σ²(Fo²)+(0.0400P)²+2.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    1
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13987
_reflns_number_total             14750
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00104d2.cif
_cod_data_source_block           CoSmPhen_3MeCN_100K
_cod_depositor_comments
'Adding full bibliography for 7248144--7248174.cif.'
_cod_database_code               7248173
_shelx_estimated_absorpt_t_min   0.654
_shelx_estimated_absorpt_t_max   0.845
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.37970(2) 0.44549(2) 0.48128(2) 0.01290(5) Uani 1 1 d . . . . .
Co1 Co 0.75270(4) 0.51996(3) 0.74737(3) 0.01276(11) Uani 1 1 d . . . . .
O1 O 0.4638(2) 0.46226(15) 0.58816(13) 0.0175(6) Uani 1 1 d . . . . .
O2 O 0.3141(2) 0.40761(16) 0.58892(14) 0.0187(6) Uani 1 1 d . . . . .
O3 O 0.3990(3) 0.42622(16) 0.67434(14) 0.0227(7) Uani 1 1 d . . . . .
O4 O 0.4719(2) 0.34069(14) 0.52101(15) 0.0193(6) Uani 1 1 d . . . . .
O5 O 0.3102(2) 0.32261(15) 0.48808(14) 0.0188(6) Uani 1 1 d . . . . .
O6 O 0.4077(3) 0.23985(14) 0.52104(16) 0.0267(7) Uani 1 1 d . . . . .
O7 O 0.4525(2) 0.36367(16) 0.39576(15) 0.0221(6) Uani 1 1 d . . . . .
O8 O 0.2941(2) 0.40596(16) 0.38145(15) 0.0193(6) Uani 1 1 d . . . . .
O9 O 0.3573(3) 0.33383(17) 0.31671(15) 0.0297(8) Uani 1 1 d . . . . .
O10 O 0.4596(2) 0.50134(15) 0.38017(14) 0.0194(6) Uani 1 1 d . . . . .
O11 O 0.3155(2) 0.54461(16) 0.41925(14) 0.0189(6) Uani 1 1 d . . . . .
O12 O 0.3915(3) 0.59102(17) 0.34009(16) 0.0297(7) Uani 1 1 d . . . . .
O13 O 0.5830(2) 0.44875(15) 0.47985(14) 0.0179(5) Uani 1 1 d . . . . .
O14 O 0.5142(2) 0.54623(15) 0.49440(13) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.6888(2) 0.53330(17) 0.49574(15) 0.0262(7) Uani 1 1 d . . . . .
N7 N 0.2819(3) 0.54282(17) 0.54563(16) 0.0158(7) Uani 1 1 d . . . . .
N8 N 0.1654(2) 0.44757(17) 0.48500(15) 0.0149(6) Uani 1 1 d . . . . .
N9 N 0.3927(3) 0.43177(16) 0.61820(15) 0.0154(7) Uani 1 1 d . . . . .
N10 N 0.3968(3) 0.29984(17) 0.51017(15) 0.0168(7) Uani 1 1 d . . . . .
N11 N 0.3681(3) 0.36673(17) 0.36374(16) 0.0186(7) Uani 1 1 d . . . . .
N12 N 0.3899(3) 0.54638(18) 0.37840(15) 0.0195(7) Uani 1 1 d . . . . .
N13 N 0.5971(3) 0.51008(18) 0.49028(15) 0.0163(7) Uani 1 1 d . . . . .
N1 N 0.7138(3) 0.60044(18) 0.68934(16) 0.0171(7) Uani 1 1 d . . . . .
N2 N 0.7694(3) 0.60255(17) 0.80759(16) 0.0151(7) Uani 1 1 d . . . . .
N3 N 0.5850(3) 0.51249(18) 0.77098(17) 0.0178(7) Uani 1 1 d . . . . .
N4 N 0.7550(3) 0.44520(19) 0.81615(15) 0.0192(7) Uani 1 1 d . . . . .
N5 N 0.9182(3) 0.51352(17) 0.72494(16) 0.0145(6) Uani 1 1 d . . . . .
N6 N 0.7526(3) 0.44500(18) 0.67886(14) 0.0145(6) Uani 1 1 d . . . . .
C1 C 0.6834(3) 0.5975(2) 0.6313(2) 0.0189(8) Uani 1 1 d . . . . .
H1A H 0.691628 0.556766 0.609988 0.023 Uiso 1 1 calc R U . . .
C2 C 0.6394(4) 0.6524(2) 0.6004(2) 0.0253(10) Uani 1 1 d . . . . .
H2A H 0.617786 0.648569 0.55909 0.03 Uiso 1 1 calc R U . . .
C3 C 0.6282(4) 0.7113(2) 0.6307(2) 0.0283(10) Uani 1 1 d . . . . .
H3A H 0.597421 0.748557 0.610565 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6625(4) 0.7169(2) 0.6919(2) 0.0239(9) Uani 1 1 d . . . . .
C5 C 0.6576(4) 0.7773(2) 0.7267(2) 0.0315(11) Uani 1 1 d . . . . .
H5A H 0.629584 0.816466 0.70841 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6921(4) 0.7796(2) 0.7852(2) 0.0283(10) Uani 1 1 d . . . . .
H6A H 0.689513 0.82038 0.807048 0.034 Uiso 1 1 calc R U . . .
C7 C 0.7326(4) 0.7208(2) 0.8145(2) 0.0207(9) Uani 1 1 d . . . . .
C8 C 0.7664(4) 0.7197(2) 0.8758(2) 0.0215(9) Uani 1 1 d . . . . .
H8A H 0.764409 0.759271 0.899443 0.026 Uiso 1 1 calc R U . . .
C9 C 0.8020(4) 0.6615(2) 0.9012(2) 0.0221(9) Uani 1 1 d . . . . .
H9A H 0.826682 0.660287 0.942131 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8012(3) 0.6034(2) 0.86542(19) 0.0181(8) Uani 1 1 d . . . . .
H10A H 0.824497 0.562936 0.883406 0.022 Uiso 1 1 calc R U . . .
C11 C 0.7358(3) 0.6611(2) 0.78244(19) 0.0168(8) Uani 1 1 d . . . . .
C12 C 0.7036(3) 0.6592(2) 0.7193(2) 0.0173(8) Uani 1 1 d . . . . .
C13 C 0.5020(3) 0.5481(2) 0.7505(2) 0.0248(9) Uani 1 1 d . . . . .
H13A H 0.514877 0.579838 0.719277 0.03 Uiso 1 1 calc R U . . .
C14 C 0.3968(4) 0.5412(3) 0.7725(3) 0.0335(12) Uani 1 1 d . . . . .
H14A H 0.340334 0.5681 0.756948 0.04 Uiso 1 1 calc R U . . .
C15 C 0.3765(4) 0.4954(3) 0.8166(2) 0.0349(12) Uani 1 1 d . . . . .
H15A H 0.305516 0.490188 0.832143 0.042 Uiso 1 1 calc R U . . .
C16 C 0.4614(4) 0.4554(3) 0.8391(2) 0.0287(11) Uani 1 1 d . . . . .
C17 C 0.4461(5) 0.4060(3) 0.8844(2) 0.0359(13) Uani 1 1 d . . . . .
H17A H 0.375756 0.397486 0.899611 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5306(5) 0.3712(3) 0.9061(2) 0.0375(14) Uani 1 1 d . . . . .
H18A H 0.518481 0.33839 0.936518 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6387(5) 0.3823(2) 0.8845(2) 0.0307(11) Uani 1 1 d . . . . .
C20 C 0.7300(5) 0.3486(3) 0.9060(2) 0.0382(14) Uani 1 1 d . . . . .
H20A H 0.722646 0.315715 0.936774 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8293(5) 0.3628(2) 0.8829(3) 0.0356(13) Uani 1 1 d . . . . .
H21A H 0.891236 0.33994 0.897343 0.043 Uiso 1 1 calc R U . . .
C22 C 0.8392(4) 0.4120(2) 0.8373(2) 0.0254(10) Uani 1 1 d . . . . .
H22A H 0.908645 0.421475 0.821236 0.03 Uiso 1 1 calc R U . . .
C23 C 0.6559(4) 0.4303(2) 0.8391(2) 0.0206(9) Uani 1 1 d . . . . .
C24 C 0.5650(4) 0.4672(2) 0.8155(2) 0.0210(9) Uani 1 1 d . . . . .
C25 C 0.9991(3) 0.5497(2) 0.74691(19) 0.0171(7) Uani 1 1 d . . . . .
H25A H 0.983207 0.585647 0.773515 0.021 Uiso 1 1 calc R U . . .
C26 C 1.1075(3) 0.5366(2) 0.7321(2) 0.0206(8) Uani 1 1 d . . . . .
H26A H 1.163389 0.563531 0.748437 0.025 Uiso 1 1 calc R U . . .
C27 C 1.1320(3) 0.4846(2) 0.69375(19) 0.0214(8) Uani 1 1 d . . . . .
H27A H 1.204926 0.474667 0.684322 0.026 Uiso 1 1 calc R U . . .
C28 C 1.0482(3) 0.4464(2) 0.66868(18) 0.0167(7) Uani 1 1 d . . . . .
C29 C 1.0651(3) 0.3926(2) 0.6266(2) 0.0190(8) Uani 1 1 d . . . . .
H29A H 1.136481 0.380619 0.615517 0.023 Uiso 1 1 calc R U . . .
C30 C 0.9811(4) 0.3590(2) 0.6026(2) 0.0202(8) Uani 1 1 d . . . . .
H30A H 0.99444 0.323659 0.574857 0.024 Uiso 1 1 calc R U . . .
C31 C 0.8721(4) 0.3755(2) 0.61811(18) 0.0175(7) Uani 1 1 d . . . . .
C32 C 0.7804(3) 0.3444(2) 0.5923(2) 0.0192(8) Uani 1 1 d . . . . .
H32A H 0.788955 0.309764 0.563268 0.023 Uiso 1 1 calc R U . . .
C33 C 0.6800(4) 0.3643(2) 0.6094(2) 0.0209(9) Uani 1 1 d . . . . .
H33A H 0.618048 0.344857 0.591306 0.025 Uiso 1 1 calc R U . . .
C34 C 0.6688(3) 0.4137(2) 0.6542(2) 0.0185(8) Uani 1 1 d . . . . .
H34A H 0.5983 0.425354 0.66733 0.022 Uiso 1 1 calc R U . . .
C35 C 0.8531(3) 0.42682(19) 0.66053(19) 0.0146(8) Uani 1 1 d . . . . .
C36 C 0.9420(3) 0.46346(19) 0.68570(18) 0.0143(8) Uani 1 1 d . . . . .
C37 C 0.3373(3) 0.5879(2) 0.5767(2) 0.0190(8) Uani 1 1 d . . . . .
H37A H 0.413637 0.584234 0.577547 0.023 Uiso 1 1 calc R U . . .
C38 C 0.2890(4) 0.6410(2) 0.6084(2) 0.0219(9) Uani 1 1 d . . . . .
H38A H 0.331959 0.671988 0.630316 0.026 Uiso 1 1 calc R U . . .
C39 C 0.1788(4) 0.6472(2) 0.6072(2) 0.0227(9) Uani 1 1 d . . . . .
H39A H 0.144293 0.682974 0.62765 0.027 Uiso 1 1 calc R U . . .
C40 C 0.1175(4) 0.5995(2) 0.57510(18) 0.0186(8) Uani 1 1 d . . . . .
C41 C 0.0023(4) 0.6025(2) 0.5740(2) 0.0226(9) Uani 1 1 d . . . . .
H41A H -0.033997 0.637126 0.595041 0.027 Uiso 1 1 calc R U . . .
C42 C -0.0556(3) 0.5562(3) 0.5430(2) 0.0210(8) Uani 1 1 d . . . . .
H42A H -0.132051 0.558876 0.542389 0.025 Uiso 1 1 calc R U . . .
C43 C -0.0024(3) 0.5036(2) 0.51135(19) 0.0174(8) Uani 1 1 d . . . . .
C44 C -0.0615(3) 0.4549(2) 0.4786(2) 0.0198(8) Uani 1 1 d . . . . .
H44A H -0.13774 0.457776 0.4752 0.024 Uiso 1 1 calc R U . . .
C45 C -0.0061(3) 0.4036(2) 0.4519(2) 0.0189(8) Uani 1 1 d . . . . .
H45A H -0.043625 0.369945 0.430172 0.023 Uiso 1 1 calc R U . . .
C46 C 0.1066(3) 0.4013(2) 0.45699(19) 0.0177(8) Uani 1 1 d . . . . .
H46A H 0.14317 0.364554 0.439389 0.021 Uiso 1 1 calc R U . . .
C47 C 0.1109(3) 0.49854(19) 0.51228(18) 0.0156(7) Uani 1 1 d . . . . .
C48 C 0.1721(3) 0.5481(2) 0.54482(18) 0.0149(7) Uani 1 1 d . . . . .
N14 N 0.5218(5) 0.7378(3) 0.4904(2) 0.0484(14) Uani 1 1 d . . . . .
N15 N 0.5741(4) 0.2828(3) 0.1746(2) 0.0436(12) Uani 1 1 d . . . . .
N16 N 0.6523(8) 0.2639(4) 0.7759(3) 0.104(3) Uani 1 1 d . . . . .
C49 C 0.4375(6) 0.7229(3) 0.4736(3) 0.0420(15) Uani 1 1 d . . . . .
C50 C 0.3313(5) 0.7042(3) 0.4525(3) 0.0446(15) Uani 1 1 d . . . . .
H50A H 0.319093 0.722886 0.411923 0.067 Uiso 1 1 calc R U . . .
H50B H 0.276888 0.721409 0.480746 0.067 Uiso 1 1 calc R U . . .
H50C H 0.326054 0.655616 0.450625 0.067 Uiso 1 1 calc R U . . .
C51 C 0.5287(4) 0.2521(2) 0.2102(2) 0.0298(11) Uani 1 1 d . . . . .
C52 C 0.4721(6) 0.2125(3) 0.2546(3) 0.0524(18) Uani 1 1 d . . . . .
H52A H 0.499817 0.166859 0.253719 0.079 Uiso 1 1 calc R U . . .
H52B H 0.394962 0.212231 0.245069 0.079 Uiso 1 1 calc R U . . .
H52C H 0.483127 0.2314 0.295265 0.079 Uiso 1 1 calc R U . . .
C53 C 0.6226(7) 0.2418(3) 0.7320(3) 0.0505(15) Uani 1 1 d . . . . .
C54 C 0.5856(5) 0.2124(3) 0.6757(3) 0.0446(15) Uani 1 1 d . . . . .
H54A H 0.521801 0.185034 0.683627 0.067 Uiso 1 1 calc R U . . .
H54B H 0.642882 0.184534 0.658508 0.067 Uiso 1 1 calc R U . . .
H54C H 0.567191 0.247664 0.646728 0.067 Uiso 1 1 calc R U . . .
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 0 '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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.006 '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
O13 Sm1 O11 106.61(10) . . ?
O13 Sm1 O4 65.03(9) . . ?
O11 Sm1 O4 166.21(10) . . ?
O13 Sm1 O8 114.31(10) . . ?
O11 Sm1 O8 69.81(10) . . ?
O4 Sm1 O8 102.84(10) . . ?
O13 Sm1 O1 66.75(9) . . ?
O11 Sm1 O1 120.64(9) . . ?
O4 Sm1 O1 67.49(10) . . ?
O8 Sm1 O1 169.25(9) . . ?
O13 Sm1 O2 109.27(10) . . ?
O11 Sm1 O2 128.01(10) . . ?
O4 Sm1 O2 65.76(10) . . ?
O8 Sm1 O2 123.67(9) . . ?
O1 Sm1 O2 48.99(9) . . ?
O13 Sm1 O5 110.73(9) . . ?
O11 Sm1 O5 131.81(9) . . ?
O4 Sm1 O5 49.41(9) . . ?
O8 Sm1 O5 67.67(10) . . ?
O1 Sm1 O5 101.75(9) . . ?
O2 Sm1 O5 64.62(10) . . ?
O13 Sm1 O14 49.43(9) . . ?
O11 Sm1 O14 69.81(9) . . ?
O4 Sm1 O14 108.25(9) . . ?
O8 Sm1 O14 126.39(10) . . ?
O1 Sm1 O14 63.05(9) . . ?
O2 Sm1 O14 108.76(9) . . ?
O5 Sm1 O14 157.65(9) . . ?
O13 Sm1 O7 70.58(9) . . ?
O11 Sm1 O7 102.30(10) . . ?
O4 Sm1 O7 65.03(10) . . ?
O8 Sm1 O7 48.96(9) . . ?
O1 Sm1 O7 125.78(10) . . ?
O2 Sm1 O7 124.41(10) . . ?
O5 Sm1 O7 64.40(10) . . ?
O14 Sm1 O7 109.74(9) . . ?
O13 Sm1 N8 177.40(10) . . ?
O11 Sm1 N8 72.02(10) . . ?
O4 Sm1 N8 116.76(10) . . ?
O8 Sm1 N8 67.47(10) . . ?
O1 Sm1 N8 111.88(10) . . ?
O2 Sm1 N8 70.47(10) . . ?
O5 Sm1 N8 71.60(10) . . ?
O14 Sm1 N8 128.04(10) . . ?
O7 Sm1 N8 111.78(10) . . ?
O13 Sm1 O10 66.98(10) . . ?
O11 Sm1 O10 48.91(9) . . ?
O4 Sm1 O10 117.65(10) . . ?
O8 Sm1 O10 64.79(10) . . ?
O1 Sm1 O10 123.20(9) . . ?
O2 Sm1 O10 170.85(9) . . ?
O5 Sm1 O10 124.34(10) . . ?
O14 Sm1 O10 62.29(9) . . ?
O7 Sm1 O10 63.10(10) . . ?
N8 Sm1 O10 112.87(10) . . ?
O13 Sm1 N7 115.89(10) . . ?
O11 Sm1 N7 64.65(10) . . ?
O4 Sm1 N7 128.36(11) . . ?
O8 Sm1 N7 119.08(10) . . ?
O1 Sm1 N7 67.21(10) . . ?
O2 Sm1 N7 66.31(10) . . ?
O5 Sm1 N7 120.35(10) . . ?
O14 Sm1 N7 70.79(9) . . ?
O7 Sm1 N7 166.31(10) . . ?
N8 Sm1 N7 61.56(10) . . ?
O10 Sm1 N7 107.23(10) . . ?
N5 Co1 N1 97.35(14) . . ?
N5 Co1 N6 78.05(13) . . ?
N1 Co1 N6 96.64(14) . . ?
N5 Co1 N4 96.25(14) . . ?
N1 Co1 N4 165.82(14) . . ?
N6 Co1 N4 90.09(13) . . ?
N5 Co1 N2 95.62(13) . . ?
N1 Co1 N2 78.46(14) . . ?
N6 Co1 N2 171.55(13) . . ?
N4 Co1 N2 96.22(14) . . ?
N5 Co1 N3 172.47(14) . . ?
N1 Co1 N3 88.74(14) . . ?
N6 Co1 N3 96.91(13) . . ?
N4 Co1 N3 78.03(14) . . ?
N2 Co1 N3 89.91(13) . . ?
N9 O1 Sm1 97.4(2) . . ?
N9 O2 Sm1 96.2(2) . . ?
N10 O4 Sm1 98.2(2) . . ?
N10 O5 Sm1 94.8(2) . . ?
N11 O7 Sm1 94.7(2) . . ?
N11 O8 Sm1 98.9(2) . . ?
N12 O10 Sm1 94.2(2) . . ?
N12 O11 Sm1 99.9(2) . . ?
N13 O13 Sm1 99.3(2) . . ?
N13 O14 Sm1 93.7(2) . . ?
C37 N7 C48 118.1(4) . . ?
C37 N7 Sm1 122.1(3) . . ?
C48 N7 Sm1 119.8(3) . . ?
C46 N8 C47 117.1(3) . . ?
C46 N8 Sm1 121.5(3) . . ?
C47 N8 Sm1 121.3(2) . . ?
O3 N9 O1 121.3(3) . . ?
O3 N9 O2 121.3(3) . . ?
O1 N9 O2 117.4(3) . . ?
O6 N10 O4 121.2(3) . . ?
O6 N10 O5 121.3(3) . . ?
O4 N10 O5 117.5(3) . . ?
O9 N11 O7 122.0(4) . . ?
O9 N11 O8 120.7(4) . . ?
O7 N11 O8 117.3(3) . . ?
O12 N12 O10 122.5(4) . . ?
O12 N12 O11 120.6(4) . . ?
O10 N12 O11 116.9(3) . . ?
O15 N13 O14 121.7(3) . . ?
O15 N13 O13 120.9(3) . . ?
O14 N13 O13 117.5(3) . . ?
C1 N1 C12 118.4(4) . . ?
C1 N1 Co1 127.4(3) . . ?
C12 N1 Co1 113.3(3) . . ?
C10 N2 C11 117.7(4) . . ?
C10 N2 Co1 129.1(3) . . ?
C11 N2 Co1 113.0(3) . . ?
C13 N3 C24 117.5(4) . . ?
C13 N3 Co1 129.0(3) . . ?
C24 N3 Co1 113.4(3) . . ?
C22 N4 C23 118.1(4) . . ?
C22 N4 Co1 128.0(3) . . ?
C23 N4 Co1 113.9(3) . . ?
C25 N5 C36 118.1(3) . . ?
C25 N5 Co1 127.9(3) . . ?
C36 N5 Co1 113.9(3) . . ?
C34 N6 C35 117.9(4) . . ?
C34 N6 Co1 128.6(3) . . ?
C35 N6 Co1 113.5(3) . . ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C12 C4 C3 116.8(4) . . ?
C12 C4 C5 119.0(4) . . ?
C3 C4 C5 124.2(4) . . ?
C6 C5 C4 121.4(4) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C7 120.4(4) . . ?
C5 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
C11 C7 C8 117.5(4) . . ?
C11 C7 C6 119.5(4) . . ?
C8 C7 C6 122.9(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.7 . . ?
N2 C10 C9 123.1(4) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N2 C11 C7 123.2(4) . . ?
N2 C11 C12 116.7(4) . . ?
C7 C11 C12 120.1(4) . . ?
N1 C12 C4 123.1(4) . . ?
N1 C12 C11 117.5(4) . . ?
C4 C12 C11 119.4(4) . . ?
N3 C13 C14 123.3(5) . . ?
N3 C13 H13A 118.3 . . ?
C14 C13 H13A 118.3 . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 119.7(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C24 C16 C15 117.1(5) . . ?
C24 C16 C17 120.0(5) . . ?
C15 C16 C17 122.9(5) . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17A 119.7 . . ?
C16 C17 H17A 119.7 . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18A 119.1 . . ?
C19 C18 H18A 119.1 . . ?
C20 C19 C23 116.7(5) . . ?
C20 C19 C18 124.4(5) . . ?
C23 C19 C18 118.9(5) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 119.3(5) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
N4 C22 C21 122.2(5) . . ?
N4 C22 H22A 118.9 . . ?
C21 C22 H22A 118.9 . . ?
N4 C23 C19 123.5(5) . . ?
N4 C23 C24 117.3(4) . . ?
C19 C23 C24 119.3(4) . . ?
N3 C24 C16 123.1(5) . . ?
N3 C24 C23 117.3(4) . . ?
C16 C24 C23 119.6(4) . . ?
N5 C25 C26 122.3(4) . . ?
N5 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
C27 C26 C25 119.6(4) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C36 117.0(4) . . ?
C27 C28 C29 123.8(4) . . ?
C36 C28 C29 119.3(4) . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.2(4) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C35 C31 C32 117.0(4) . . ?
C35 C31 C30 119.1(4) . . ?
C32 C31 C30 124.0(4) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32A 120.2 . . ?
C31 C32 H32A 120.2 . . ?
C32 C33 C34 119.5(4) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
N6 C34 C33 122.8(4) . . ?
N6 C34 H34A 118.6 . . ?
C33 C34 H34A 118.6 . . ?
N6 C35 C31 123.1(4) . . ?
N6 C35 C36 116.9(4) . . ?
C31 C35 C36 120.0(4) . . ?
N5 C36 C28 123.5(4) . . ?
N5 C36 C35 117.2(3) . . ?
C28 C36 C35 119.3(4) . . ?
N7 C37 C38 123.5(4) . . ?
N7 C37 H37A 118.2 . . ?
C38 C37 H37A 118.2 . . ?
C39 C38 C37 118.8(4) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C38 C39 C40 118.9(4) . . ?
C38 C39 H39A 120.5 . . ?
C40 C39 H39A 120.5 . . ?
C48 C40 C39 118.5(4) . . ?
C48 C40 C41 120.3(4) . . ?
C39 C40 C41 121.2(4) . . ?
C42 C41 C40 120.6(4) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C41 C42 C43 120.5(4) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C47 C43 C44 118.2(4) . . ?
C47 C43 C42 120.5(4) . . ?
C44 C43 C42 121.3(4) . . ?
C45 C44 C43 118.5(4) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 C46 119.3(4) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
N8 C46 C45 124.0(4) . . ?
N8 C46 H46A 118 . . ?
C45 C46 H46A 118 . . ?
N8 C47 C43 122.7(4) . . ?
N8 C47 C48 118.4(3) . . ?
C43 C47 C48 118.9(4) . . ?
N7 C48 C40 122.1(4) . . ?
N7 C48 C47 118.6(4) . . ?
C40 C48 C47 119.4(4) . . ?
N14 C49 C50 179.9(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N15 C51 C52 179.1(6) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C54 179.0(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
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
Sm1 O13 2.523(3) . ?
Sm1 O11 2.543(3) . ?
Sm1 O4 2.552(3) . ?
Sm1 O8 2.564(3) . ?
Sm1 O1 2.592(3) . ?
Sm1 O2 2.614(3) . ?
Sm1 O5 2.622(3) . ?
Sm1 O14 2.641(3) . ?
Sm1 O7 2.656(3) . ?
Sm1 N8 2.660(3) . ?
Sm1 O10 2.679(3) . ?
Sm1 N7 2.702(4) . ?
Co1 N5 2.115(3) . ?
Co1 N1 2.116(4) . ?
Co1 N6 2.130(3) . ?
Co1 N4 2.132(4) . ?
Co1 N2 2.134(3) . ?
Co1 N3 2.149(3) . ?
O1 N9 1.262(4) . ?
O2 N9 1.265(4) . ?
O3 N9 1.241(4) . ?
O4 N10 1.264(4) . ?
O5 N10 1.265(4) . ?
O6 N10 1.237(4) . ?
O7 N11 1.263(5) . ?
O8 N11 1.272(5) . ?
O9 N11 1.234(5) . ?
O10 N12 1.253(5) . ?
O11 N12 1.288(4) . ?
O12 N12 1.231(5) . ?
O13 N13 1.267(4) . ?
O14 N13 1.263(4) . ?
O15 N13 1.235(4) . ?
N7 C37 1.327(5) . ?
N7 C48 1.366(5) . ?
N8 C46 1.333(5) . ?
N8 C47 1.366(5) . ?
N1 C1 1.330(5) . ?
N1 C12 1.359(5) . ?
N2 C10 1.331(5) . ?
N2 C11 1.367(5) . ?
N3 C13 1.333(6) . ?
N3 C24 1.359(6) . ?
N4 C22 1.324(6) . ?
N4 C23 1.363(6) . ?
N5 C25 1.331(5) . ?
N5 C36 1.358(5) . ?
N6 C34 1.330(5) . ?
N6 C35 1.361(5) . ?
C1 C2 1.406(6) . ?
C1 H1A 0.95 . ?
C2 C3 1.365(7) . ?
C2 H2A 0.95 . ?
C3 C4 1.415(6) . ?
C3 H3A 0.95 . ?
C4 C12 1.403(6) . ?
C4 C5 1.438(7) . ?
C5 C6 1.355(7) . ?
C5 H5A 0.95 . ?
C6 C7 1.438(6) . ?
C6 H6A 0.95 . ?
C7 C11 1.392(6) . ?
C7 C8 1.410(6) . ?
C8 C9 1.371(6) . ?
C8 H8A 0.95 . ?
C9 C10 1.408(6) . ?
C9 H9A 0.95 . ?
C10 H10A 0.95 . ?
C11 C12 1.445(6) . ?
C13 C14 1.399(6) . ?
C13 H13A 0.95 . ?
C14 C15 1.360(8) . ?
C14 H14A 0.95 . ?
C15 C16 1.414(8) . ?
C15 H15A 0.95 . ?
C16 C24 1.405(6) . ?
C16 C17 1.420(8) . ?
C17 C18 1.348(9) . ?
C17 H17A 0.95 . ?
C18 C19 1.441(8) . ?
C18 H18A 0.95 . ?
C19 C20 1.403(8) . ?
C19 C23 1.404(6) . ?
C20 C21 1.362(9) . ?
C20 H20A 0.95 . ?
C21 C22 1.413(7) . ?
C21 H21A 0.95 . ?
C22 H22A 0.95 . ?
C23 C24 1.447(7) . ?
C25 C26 1.408(6) . ?
C25 H25A 0.95 . ?
C26 C27 1.377(6) . ?
C26 H26A 0.95 . ?
C27 C28 1.405(6) . ?
C27 H27A 0.95 . ?
C28 C36 1.412(5) . ?
C28 C29 1.438(6) . ?
C29 C30 1.350(6) . ?
C29 H29A 0.95 . ?
C30 C31 1.433(6) . ?
C30 H30A 0.95 . ?
C31 C35 1.410(5) . ?
C31 C32 1.418(6) . ?
C32 C33 1.361(6) . ?
C32 H32A 0.95 . ?
C33 C34 1.405(6) . ?
C33 H33A 0.95 . ?
C34 H34A 0.95 . ?
C35 C36 1.437(5) . ?
C37 C38 1.409(6) . ?
C37 H37A 0.95 . ?
C38 C39 1.373(6) . ?
C38 H38A 0.95 . ?
C39 C40 1.413(6) . ?
C39 H39A 0.95 . ?
C40 C48 1.404(5) . ?
C40 C41 1.431(6) . ?
C41 C42 1.359(7) . ?
C41 H41A 0.95 . ?
C42 C43 1.428(6) . ?
C42 H42A 0.95 . ?
C43 C47 1.410(5) . ?
C43 C44 1.420(6) . ?
C44 C45 1.371(6) . ?
C44 H44A 0.95 . ?
C45 C46 1.403(6) . ?
C45 H45A 0.95 . ?
C46 H46A 0.95 . ?
C47 C48 1.442(5) . ?
N14 C49 1.148(9) . ?
N15 C51 1.145(7) . ?
N16 C53 1.125(9) . ?
C49 C50 1.446(9) . ?
C50 H50A 0.98 . ?
C50 H50B 0.98 . ?
C50 H50C 0.98 . ?
C51 C52 1.442(8) . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.446(8) . ?
C54 H54A 0.98 . ?
C54 H54B 0.98 . ?
C54 H54C 0.98 . ?
