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#$Date: 2025-06-03 04:36:57 +0300 (Tue, 03 Jun 2025) $
#$Revision: 299919 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/04/7250495.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_7250495
loop_
_publ_author_name
'Stati, Dumitru'
'van Leusen, Jan'
'Kravtsov, Victor Ch.'
'Chumakov, Yurii'
'Kögerler, Paul'
'Baca, Svetlana G.'
_publ_section_title
;
 Variations of heterometallic cores and magnetic properties in
 Co(iii)--Y/Ln isobutyrate clusters with N-butyldiethanolamine: from
 tetranuclear to octanuclear clusters
;
_journal_issue                   23
_journal_name_full               'RSC Advances'
_journal_page_first              18209
_journal_page_last               18223
_journal_paper_doi               10.1039/D5RA02513C
_journal_volume                  15
_journal_year                    2025
_chemical_formula_sum            'C48 H93 Co3 N8 O26 Sm2'
_chemical_formula_weight         1675.79
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2023-01-31 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.12(3)
_cell_angle_beta                 110.65(3)
_cell_angle_gamma                96.27(3)
_cell_formula_units_Z            2
_cell_length_a                   14.783(3)
_cell_length_b                   15.319(3)
_cell_length_c                   16.857(3)
_cell_measurement_reflns_used    21815
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.05
_cell_measurement_theta_min      1.50
_cell_volume                     3207.8(17)
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54680
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'Genix Mo'
_exptl_absorpt_coefficient_mu    2.646
_exptl_absorpt_correction_T_max  0.0331
_exptl_absorpt_correction_T_min  0.0201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_description       block
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.362
_exptl_crystal_size_min          0.325
_refine_diff_density_max         2.043
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         11279
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+5.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10376
_reflns_number_total             11279
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra02513c2.cif
_cod_data_source_block           sba-5_a
_cod_original_cell_volume        3208.0(14)
_cod_database_code               7250495
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.425
_shelx_estimated_absorpt_t_max   0.480
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.54311(2) 0.60896(2) 0.78711(2) 0.01653(9) Uani 1 1 d . . . . .
Sm2 Sm 0.28025(2) 0.70456(2) 0.72533(2) 0.01694(9) Uani 1 1 d . . . . .
Co1 Co 0.50409(4) 0.80265(4) 0.74228(4) 0.01671(13) Uani 1 1 d . . . . .
Co2 Co 0.22450(4) 0.57258(4) 0.82935(4) 0.01633(13) Uani 1 1 d . . . . .
Co3 Co 0.27927(4) 0.45118(4) 0.69227(4) 0.01609(13) Uani 1 1 d . . . . .
C1 C 0.6985(3) 0.8349(3) 0.8843(3) 0.0209(9) Uani 1 1 d . . . . .
C2 C 0.8026(4) 0.9043(4) 0.9501(3) 0.0324(11) Uani 1 1 d D . . . .
H2 H 0.791099 0.967720 0.983621 0.039 Uiso 0.715(11) 1 calc R U P A 1
H2' H 0.838599 0.885897 0.908807 0.039 Uiso 0.285(11) 1 calc R U P A 2
C3 C 0.8595(4) 0.8743(4) 1.0261(3) 0.0343(12) Uani 1 1 d . . . . .
H3A H 0.866516 0.808824 0.996927 0.051 Uiso 1 1 calc R U . . .
H3B H 0.822487 0.874370 1.064211 0.051 Uiso 1 1 calc R U . . .
H3C H 0.926247 0.920182 1.066090 0.051 Uiso 1 1 calc R U . . .
C4 C 0.8552(5) 0.9229(6) 0.8961(6) 0.0385(19) Uani 0.715(11) 1 d D U P A 1
H4A H 0.811692 0.941641 0.849373 0.058 Uiso 0.715(11) 1 calc R U P A 1
H4B H 0.916947 0.975638 0.938534 0.058 Uiso 0.715(11) 1 calc R U P A 1
H4C H 0.871914 0.863911 0.864143 0.058 Uiso 0.715(11) 1 calc R U P A 1
C4' C 0.8198(14) 1.0073(11) 0.9752(15) 0.044(4) Uani 0.285(11) 1 d D U P A 2
H4D H 0.779154 1.017415 0.920763 0.065 Uiso 0.285(11) 1 calc R U P A 2
H4E H 0.800798 1.038022 1.026723 0.065 Uiso 0.285(11) 1 calc R U P A 2
H4F H 0.891010 1.036388 0.995140 0.065 Uiso 0.285(11) 1 calc R U P A 2
C5 C 0.4043(3) 0.9356(3) 0.8268(3) 0.0190(9) Uani 1 1 d . . . . .
C6 C 0.3953(3) 1.0394(3) 0.8635(3) 0.0201(9) Uani 1 1 d . . . . .
H6 H 0.452445 1.083681 0.866296 0.024 Uiso 1 1 calc R U . . .
C7 C 0.3990(4) 1.0713(3) 0.9612(3) 0.0282(10) Uani 1 1 d . . . . .
H7A H 0.344221 1.027122 0.959210 0.042 Uiso 1 1 calc R U . . .
H7B H 0.391719 1.137546 0.983489 0.042 Uiso 1 1 calc R U . . .
H7C H 0.463503 1.069807 1.003876 0.042 Uiso 1 1 calc R U . . .
C8 C 0.2969(4) 1.0439(4) 0.7961(3) 0.0326(11) Uani 1 1 d . . . . .
H8A H 0.295953 1.023322 0.733581 0.049 Uiso 1 1 calc R U . . .
H8B H 0.291023 1.110605 0.818594 0.049 Uiso 1 1 calc R U . . .
H8C H 0.240525 1.000486 0.792902 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0875(3) 0.6820(3) 0.7938(3) 0.0221(9) Uani 1 1 d D . . . .
C10 C 0.0182(6) 0.7400(6) 0.8227(6) 0.0338(17) Uani 0.677(8) 1 d D U P B 1
H10 H 0.012577 0.787444 0.794267 0.041 Uiso 0.677(8) 1 calc R U P B 1
C10' C -0.0051(12) 0.7059(15) 0.8075(11) 0.037(2) Uani 0.323(8) 1 d D U P B 2
H10' H -0.009352 0.769759 0.805289 0.044 Uiso 0.323(8) 1 calc R U P B 2
C11 C -0.0836(6) 0.6743(7) 0.7824(7) 0.052(2) Uani 0.677(8) 1 d D U P B 1
H11A H -0.107577 0.639281 0.714278 0.078 Uiso 0.677(8) 1 calc R U P B 1
H11B H -0.081099 0.627611 0.809895 0.078 Uiso 0.677(8) 1 calc R U P B 1
H11C H -0.129510 0.712621 0.796450 0.078 Uiso 0.677(8) 1 calc R U P B 1
C11' C -0.0977(12) 0.6274(14) 0.7277(14) 0.046(3) Uani 0.323(8) 1 d D U P B 2
H11D H -0.097699 0.620470 0.667584 0.069 Uiso 0.323(8) 1 calc R U P B 2
H11E H -0.097048 0.565620 0.732515 0.069 Uiso 0.323(8) 1 calc R U P B 2
H11F H -0.158090 0.645597 0.731510 0.069 Uiso 0.323(8) 1 calc R U P B 2
C12 C 0.0621(7) 0.7971(7) 0.9261(6) 0.049(2) Uani 0.677(8) 1 d D U P B 1
H12A H 0.129082 0.838653 0.947555 0.074 Uiso 0.677(8) 1 calc R U P B 1
H12B H 0.018907 0.837671 0.942798 0.074 Uiso 0.677(8) 1 calc R U P B 1
H12C H 0.067318 0.752661 0.956242 0.074 Uiso 0.677(8) 1 calc R U P B 1
C12' C -0.0172(13) 0.7066(14) 0.8915(12) 0.040(2) Uani 0.323(8) 1 d D U P B 2
H12D H 0.039453 0.755552 0.948307 0.061 Uiso 0.323(8) 1 calc R U P B 2
H12E H -0.080000 0.722386 0.890292 0.061 Uiso 0.323(8) 1 calc R U P B 2
H12F H -0.018958 0.642409 0.891297 0.061 Uiso 0.323(8) 1 calc R U P B 2
C13 C 0.1425(3) 0.3679(3) 0.7464(3) 0.0191(9) Uani 1 1 d . . . . .
C14 C 0.0729(3) 0.2777(3) 0.7327(3) 0.0247(10) Uani 1 1 d . . . . .
H14 H 0.005912 0.267876 0.682660 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0571(4) 0.2918(4) 0.8206(4) 0.0369(12) Uani 1 1 d . . . . .
H15A H 0.006687 0.234979 0.807114 0.055 Uiso 1 1 calc R U . . .
H15B H 0.033786 0.350099 0.840180 0.055 Uiso 1 1 calc R U . . .
H15C H 0.120604 0.299321 0.871006 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1063(4) 0.1876(4) 0.6973(4) 0.0341(12) Uani 1 1 d . . . . .
H16A H 0.106869 0.176662 0.636517 0.051 Uiso 1 1 calc R U . . .
H16B H 0.059760 0.131587 0.690002 0.051 Uiso 1 1 calc R U . . .
H16C H 0.173975 0.195983 0.742335 0.051 Uiso 1 1 calc R U . . .
C17 C 0.4507(3) 0.3755(3) 0.7345(3) 0.0174(8) Uani 1 1 d . . . . .
C18 C 0.4837(3) 0.2823(3) 0.7187(3) 0.0216(9) Uani 1 1 d . . . . .
H18 H 0.557099 0.300170 0.759675 0.026 Uiso 1 1 calc R U . . .
C19 C 0.4281(4) 0.2178(3) 0.7471(4) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.441060 0.253422 0.813081 0.047 Uiso 1 1 calc R U . . .
H19B H 0.451732 0.159192 0.738879 0.047 Uiso 1 1 calc R U . . .
H19C H 0.355890 0.199387 0.707717 0.047 Uiso 1 1 calc R U . . .
C20 C 0.4678(4) 0.2298(4) 0.6169(4) 0.0329(11) Uani 1 1 d . . . . .
H20A H 0.395841 0.208949 0.575637 0.049 Uiso 1 1 calc R U . . .
H20B H 0.494216 0.172793 0.608956 0.049 Uiso 1 1 calc R U . . .
H20C H 0.503021 0.273895 0.600617 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6131(4) 0.7910(3) 0.6388(3) 0.0267(10) Uani 1 1 d . . . . .
H21A H 0.679169 0.825953 0.693053 0.032 Uiso 1 1 calc R U . . .
H21B H 0.619704 0.789474 0.581876 0.032 Uiso 1 1 calc R U . . .
C22 C 0.5819(4) 0.6893(3) 0.6275(3) 0.0266(10) Uani 1 1 d . . . . .
H22A H 0.531600 0.647671 0.562434 0.032 Uiso 1 1 calc R U . . .
H22B H 0.640863 0.662609 0.639305 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4406(4) 0.8031(4) 0.5655(3) 0.0308(11) Uani 1 1 d . . . . .
H23A H 0.437408 0.846925 0.534011 0.037 Uiso 1 1 calc R U . . .
H23B H 0.438566 0.738266 0.521911 0.037 Uiso 1 1 calc R U . . .
C24 C 0.3535(4) 0.7956(4) 0.5905(3) 0.0272(10) Uani 1 1 d . . . . .
H24A H 0.346781 0.861181 0.622497 0.033 Uiso 1 1 calc R U . . .
H24B H 0.290646 0.757821 0.533041 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5760(4) 0.9499(3) 0.6927(3) 0.0263(10) Uani 1 1 d . . . . .
H25A H 0.630178 0.972873 0.756537 0.032 Uiso 1 1 calc R U . . .
H25B H 0.521495 0.979950 0.699327 0.032 Uiso 1 1 calc R U . . .
C26 C 0.6174(4) 0.9877(4) 0.6361(4) 0.0353(12) Uani 1 1 d . . . . .
H26A H 0.664808 0.951429 0.620385 0.042 Uiso 1 1 calc R U . . .
H26B H 0.561583 0.976975 0.576666 0.042 Uiso 1 1 calc R U . . .
C27 C 0.6714(4) 1.0962(4) 0.6926(4) 0.0323(11) Uani 1 1 d . . . . .
H27A H 0.680162 1.123097 0.649638 0.039 Uiso 1 1 calc R U . . .
H27B H 0.628810 1.129844 0.720004 0.039 Uiso 1 1 calc R U . . .
C28 C 0.7721(5) 1.1169(5) 0.7699(5) 0.0578(18) Uani 1 1 d . . . . .
H28A H 0.763222 1.101230 0.818621 0.087 Uiso 1 1 calc R U . . .
H28B H 0.807396 1.185866 0.797074 0.087 Uiso 1 1 calc R U . . .
H28C H 0.811654 1.077135 0.744614 0.087 Uiso 1 1 calc R U . . .
C29 C 0.3078(3) 0.7145(3) 1.0109(3) 0.0217(9) Uani 1 1 d . . . . .
H29A H 0.354938 0.739010 1.077732 0.026 Uiso 1 1 calc R U . . .
H29B H 0.246605 0.736511 1.007757 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3560(3) 0.7530(3) 0.9605(3) 0.0219(9) Uani 1 1 d . . . . .
H30A H 0.356689 0.822047 0.976823 0.026 Uiso 1 1 calc R U . . .
H30B H 0.426195 0.748608 0.979266 0.026 Uiso 1 1 calc R U . . .
C31 C 0.3750(3) 0.5698(3) 0.9847(3) 0.0208(9) Uani 1 1 d . . . . .
H31A H 0.382231 0.544338 1.032216 0.025 Uiso 1 1 calc R U . . .
H31B H 0.434873 0.624520 1.010295 0.025 Uiso 1 1 calc R U . . .
C32 C 0.3678(3) 0.4900(3) 0.8950(3) 0.0202(9) Uani 1 1 d . . . . .
H32A H 0.433670 0.476287 0.903843 0.024 Uiso 1 1 calc R U . . .
H32B H 0.317890 0.429440 0.876246 0.024 Uiso 1 1 calc R U . . .
C33 C 0.2085(3) 0.5614(3) 0.9921(3) 0.0232(9) Uani 1 1 d . . . . .
H33A H 0.197855 0.490040 0.964161 0.028 Uiso 1 1 calc R U . . .
H33B H 0.143305 0.574370 0.964205 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2394(4) 0.5969(4) 1.0970(3) 0.0300(11) Uani 1 1 d . . . . .
H34A H 0.297034 0.573067 1.123892 0.036 Uiso 1 1 calc R U . . .
H34B H 0.261169 0.668871 1.127621 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1534(5) 0.5617(5) 1.1169(4) 0.0478(15) Uani 1 1 d D . . . .
H35A H 0.137185 0.489884 1.091324 0.057 Uiso 0.534(14) 1 calc R U P C 1
H35B H 0.093657 0.578460 1.082408 0.057 Uiso 0.534(14) 1 calc R U P C 1
H35C H 0.177270 0.586777 1.185755 0.057 Uiso 0.466(14) 1 calc R U P C 2
H35D H 0.099002 0.591066 1.094520 0.057 Uiso 0.466(14) 1 calc R U P C 2
C36 C 0.1721(10) 0.6022(9) 1.2198(7) 0.052(4) Uani 0.534(14) 1 d D . P C 1
H36A H 0.112485 0.575102 1.225139 0.078 Uiso 0.534(14) 1 calc R U P C 1
H36B H 0.229767 0.584303 1.254677 0.078 Uiso 0.534(14) 1 calc R U P C 1
H36C H 0.186119 0.673122 1.245736 0.078 Uiso 0.534(14) 1 calc R U P C 1
C36' C 0.1105(10) 0.4566(8) 1.0754(9) 0.048(4) Uani 0.466(14) 1 d D . P C 2
H36D H 0.055969 0.442693 1.093044 0.072 Uiso 0.466(14) 1 calc R U P C 2
H36E H 0.084109 0.430500 1.006962 0.072 Uiso 0.466(14) 1 calc R U P C 2
H36F H 0.162659 0.426195 1.098524 0.072 Uiso 0.466(14) 1 calc R U P C 2
C37 C 0.1188(3) 0.4348(3) 0.5321(3) 0.0187(9) Uani 1 1 d . . . . .
H37A H 0.057640 0.384732 0.480052 0.022 Uiso 1 1 calc R U . . .
H37B H 0.136316 0.484674 0.511520 0.022 Uiso 1 1 calc R U . . .
C38 C 0.0981(3) 0.4817(3) 0.6176(3) 0.0183(9) Uani 1 1 d . . . . .
H38A H 0.055581 0.526021 0.608621 0.022 Uiso 1 1 calc R U . . .
H38B H 0.062720 0.431275 0.628328 0.022 Uiso 1 1 calc R U . . .
C39 C 0.2797(3) 0.4162(3) 0.5217(3) 0.0194(9) Uani 1 1 d . . . . .
H39A H 0.245920 0.403258 0.454830 0.023 Uiso 1 1 calc R U . . .
H39B H 0.328685 0.377090 0.527974 0.023 Uiso 1 1 calc R U . . .
C40 C 0.3331(3) 0.5228(3) 0.5807(3) 0.0198(9) Uani 1 1 d . . . . .
H40A H 0.393669 0.538913 0.570758 0.024 Uiso 1 1 calc R U . . .
H40B H 0.288273 0.562188 0.561990 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1648(3) 0.2806(3) 0.5145(3) 0.0196(9) Uani 1 1 d . . . . .
H41A H 0.113234 0.266416 0.536174 0.023 Uiso 1 1 calc R U . . .
H41B H 0.220653 0.254500 0.540907 0.023 Uiso 1 1 calc R U . . .
C42 C 0.1193(3) 0.2262(3) 0.4083(3) 0.0222(9) Uani 1 1 d . . . . .
H42A H 0.170522 0.236987 0.385082 0.027 Uiso 1 1 calc R U . . .
H42B H 0.062976 0.250878 0.380181 0.027 Uiso 1 1 calc R U . . .
C43 C 0.0813(4) 0.1173(3) 0.3792(3) 0.0323(11) Uani 1 1 d . . . . .
H43A H 0.139076 0.092296 0.403282 0.039 Uiso 1 1 calc R U . . .
H43B H 0.035620 0.107985 0.408323 0.039 Uiso 1 1 calc R U . . .
C44 C 0.0261(5) 0.0593(4) 0.2734(4) 0.0460(15) Uani 1 1 d . . . . .
H44A H -0.030644 0.084405 0.249137 0.069 Uiso 1 1 calc R U . . .
H44B H 0.001276 -0.009236 0.258353 0.069 Uiso 1 1 calc R U . . .
H44C H 0.072109 0.065425 0.244543 0.069 Uiso 1 1 calc R U . . .
C45 C 0.8794(8) 0.4264(8) 0.6709(7) 0.094(3) Uani 1 1 d . . . . .
H45A H 0.950080 0.450406 0.716045 0.141 Uiso 1 1 calc R U . . .
H45B H 0.840871 0.467389 0.696526 0.141 Uiso 1 1 calc R U . . .
H45C H 0.873698 0.428483 0.611974 0.141 Uiso 1 1 calc R U . . .
C46 C 0.8397(7) 0.3262(7) 0.6533(6) 0.087(3) Uani 1 1 d . . . . .
C47 C 0.8487(6) 0.0426(5) 0.4805(6) 0.082(3) Uani 1 1 d . . . . .
H47A H 0.861021 -0.018333 0.446345 0.123 Uiso 1 1 calc R U . . .
H47B H 0.895856 0.070592 0.546886 0.123 Uiso 1 1 calc R U . . .
H47C H 0.858256 0.088487 0.454069 0.123 Uiso 1 1 calc R U . . .
C48 C 0.7480(6) 0.0239(4) 0.4721(4) 0.0489(17) Uani 1 1 d . . . . .
O1 O 0.4638(2) 0.7408(2) 0.80998(19) 0.0160(6) Uani 1 1 d . . . . .
H1 H 0.478661 0.786268 0.872036 0.019 Uiso 1 1 d R U . . .
O2 O 0.6812(2) 0.7520(2) 0.8801(2) 0.0228(7) Uani 1 1 d . . . . .
O3 O 0.6383(2) 0.8696(2) 0.8368(2) 0.0209(6) Uani 1 1 d . . . . .
O4 O 0.4735(2) 0.9225(2) 0.7985(2) 0.0190(6) Uani 1 1 d . . . . .
O5 O 0.3433(2) 0.8710(2) 0.8255(2) 0.0199(6) Uani 1 1 d . . . . .
O6 O 0.1187(2) 0.7008(2) 0.7404(2) 0.0232(7) Uani 1 1 d . . . . .
O7 O 0.1137(2) 0.6242(2) 0.8314(2) 0.0211(6) Uani 1 1 d . . . . .
O8 O 0.1414(2) 0.4502(2) 0.8000(2) 0.0201(6) Uani 1 1 d . . . . .
O9 O 0.1952(2) 0.3541(2) 0.7007(2) 0.0202(6) Uani 1 1 d . . . . .
O10 O 0.3582(2) 0.3618(2) 0.6836(2) 0.0213(7) Uani 1 1 d . . . . .
O11 O 0.5113(2) 0.4553(2) 0.7926(2) 0.0191(6) Uani 1 1 d . . . . .
O12 O 0.5403(2) 0.6881(2) 0.69102(19) 0.0190(6) Uani 1 1 d . . . . .
O13 O 0.3709(2) 0.7484(2) 0.6506(2) 0.0200(6) Uani 1 1 d . . . . .
O14 O 0.2997(2) 0.6965(2) 0.8627(2) 0.0186(6) Uani 1 1 d . . . . .
O15 O 0.3371(2) 0.5265(2) 0.8257(2) 0.0186(6) Uani 1 1 d . . . . .
O16 O 0.1941(2) 0.5352(2) 0.69663(19) 0.0168(6) Uani 1 1 d . . . . .
O17 O 0.3614(2) 0.5450(2) 0.6783(2) 0.0189(6) Uani 1 1 d . . . . .
O18 O 0.5286(2) 0.4748(2) 0.6333(2) 0.0226(7) Uani 1 1 d . . . . .
O19 O 0.6782(2) 0.5569(2) 0.7391(2) 0.0259(7) Uani 1 1 d . . . . .
O20 O 0.6562(3) 0.4480(3) 0.6030(2) 0.0373(9) Uani 1 1 d . . . . .
O21 O 0.6776(2) 0.6096(2) 0.9417(2) 0.0255(7) Uani 1 1 d . . . . .
O22 O 0.5554(2) 0.6720(2) 0.9495(2) 0.0236(7) Uani 1 1 d . . . . .
O23 O 0.6857(3) 0.7033(2) 1.0783(2) 0.0310(8) Uani 1 1 d . . . . .
O24 O 0.1435(2) 0.6459(2) 0.5592(2) 0.0223(7) Uani 1 1 d . . . . .
O25 O 0.1811(2) 0.8010(2) 0.6447(2) 0.0223(7) Uani 1 1 d . . . . .
O26 O 0.0669(2) 0.7368(2) 0.5003(2) 0.0289(7) Uani 1 1 d . . . . .
N1 N 0.5362(3) 0.8426(3) 0.6539(3) 0.0207(8) Uani 1 1 d . . . . .
N2 N 0.2812(3) 0.6056(3) 0.9642(2) 0.0187(7) Uani 1 1 d . . . . .
N3 N 0.2040(3) 0.3887(2) 0.5543(2) 0.0179(7) Uani 1 1 d . . . . .
N4 N 0.6219(3) 0.4910(3) 0.6565(3) 0.0232(8) Uani 1 1 d . . . . .
N5 N 0.6415(3) 0.6615(3) 0.9916(3) 0.0211(8) Uani 1 1 d . . . . .
N6 N 0.1292(3) 0.7292(3) 0.5670(3) 0.0200(8) Uani 1 1 d . . . . .
N7 N 0.8079(7) 0.2438(7) 0.6401(7) 0.119(3) Uani 1 1 d . . . . .
N8 N 0.6657(7) 0.0075(5) 0.4608(5) 0.073(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
O12 Sm1 O2 73.84(11) . . ?
O12 Sm1 O11 145.58(10) . . ?
O2 Sm1 O11 132.81(10) . . ?
O12 Sm1 O1 65.16(10) . . ?
O2 Sm1 O1 76.12(10) . . ?
O11 Sm1 O1 133.68(10) . . ?
O12 Sm1 O22 130.57(10) . . ?
O2 Sm1 O22 72.96(11) . . ?
O11 Sm1 O22 82.95(11) . . ?
O1 Sm1 O22 72.02(10) . . ?
O12 Sm1 O17 80.98(10) . . ?
O2 Sm1 O17 144.38(10) . . ?
O11 Sm1 O17 81.13(10) . . ?
O1 Sm1 O17 70.55(10) . . ?
O22 Sm1 O17 107.29(10) . . ?
O12 Sm1 O19 80.09(11) . . ?
O2 Sm1 O19 77.19(11) . . ?
O11 Sm1 O19 85.44(11) . . ?
O1 Sm1 O19 140.76(10) . . ?
O22 Sm1 O19 125.57(10) . . ?
O17 Sm1 O19 123.05(10) . . ?
O12 Sm1 O18 75.54(10) . . ?
O2 Sm1 O18 122.34(11) . . ?
O11 Sm1 O18 71.24(10) . . ?
O1 Sm1 O18 129.56(10) . . ?
O22 Sm1 O18 153.89(10) . . ?
O17 Sm1 O18 73.26(10) . . ?
O19 Sm1 O18 50.08(10) . . ?
O12 Sm1 O21 136.53(10) . . ?
O2 Sm1 O21 65.38(11) . . ?
O11 Sm1 O21 68.06(11) . . ?
O1 Sm1 O21 116.09(10) . . ?
O22 Sm1 O21 49.44(10) . . ?
O17 Sm1 O21 142.26(10) . . ?
O19 Sm1 O21 76.94(10) . . ?
O18 Sm1 O21 114.11(10) . . ?
O12 Sm1 N5 136.03(10) . . ?
O2 Sm1 N5 63.75(11) . . ?
O11 Sm1 N5 77.20(11) . . ?
O1 Sm1 N5 92.86(10) . . ?
O22 Sm1 N5 25.10(10) . . ?
O17 Sm1 N5 129.09(10) . . ?
O19 Sm1 N5 100.52(11) . . ?
O18 Sm1 N5 137.51(10) . . ?
O21 Sm1 N5 24.74(10) . . ?
O12 Sm1 N4 75.83(11) . . ?
O2 Sm1 N4 99.75(11) . . ?
O11 Sm1 N4 77.85(11) . . ?
O1 Sm1 N4 140.46(10) . . ?
O22 Sm1 N4 145.33(10) . . ?
O17 Sm1 N4 98.00(10) . . ?
O19 Sm1 N4 25.14(10) . . ?
O18 Sm1 N4 24.96(10) . . ?
O21 Sm1 N4 96.31(10) . . ?
N5 Sm1 N4 121.04(10) . . ?
O12 Sm1 Co1 32.55(7) . . ?
O2 Sm1 Co1 65.09(8) . . ?
O11 Sm1 Co1 160.92(7) . . ?
O1 Sm1 Co1 33.93(7) . . ?
O22 Sm1 Co1 99.36(8) . . ?
O17 Sm1 Co1 80.11(8) . . ?
O19 Sm1 Co1 107.79(8) . . ?
O18 Sm1 Co1 106.32(7) . . ?
O21 Sm1 Co1 127.45(8) . . ?
N5 Sm1 Co1 112.55(8) . . ?
N4 Sm1 Co1 108.18(8) . . ?
O14 Sm2 O13 142.13(10) . . ?
O14 Sm2 O5 81.25(11) . . ?
O13 Sm2 O5 82.04(11) . . ?
O14 Sm2 O1 76.88(10) . . ?
O13 Sm2 O1 65.65(10) . . ?
O5 Sm2 O1 71.74(11) . . ?
O14 Sm2 O6 70.85(11) . . ?
O13 Sm2 O6 143.24(10) . . ?
O5 Sm2 O6 91.28(11) . . ?
O1 Sm2 O6 145.50(10) . . ?
O14 Sm2 O16 68.57(10) . . ?
O13 Sm2 O16 129.19(10) . . ?
O5 Sm2 O16 147.70(10) . . ?
O1 Sm2 O16 110.52(10) . . ?
O6 Sm2 O16 68.61(10) . . ?
O14 Sm2 O24 138.92(10) . . ?
O13 Sm2 O24 78.48(10) . . ?
O5 Sm2 O24 120.14(10) . . ?
O1 Sm2 O24 140.64(10) . . ?
O6 Sm2 O24 73.86(11) . . ?
O16 Sm2 O24 79.53(10) . . ?
O14 Sm2 O25 129.78(10) . . ?
O13 Sm2 O25 74.41(10) . . ?
O5 Sm2 O25 70.41(10) . . ?
O1 Sm2 O25 127.63(10) . . ?
O6 Sm2 O25 69.33(10) . . ?
O16 Sm2 O25 120.87(10) . . ?
O24 Sm2 O25 49.92(10) . . ?
O14 Sm2 O17 89.92(10) . . ?
O13 Sm2 O17 79.27(10) . . ?
O5 Sm2 O17 136.28(10) . . ?
O1 Sm2 O17 64.56(9) . . ?
O6 Sm2 O17 126.03(10) . . ?
O16 Sm2 O17 57.44(9) . . ?
O24 Sm2 O17 94.24(10) . . ?
O25 Sm2 O17 138.75(9) . . ?
O14 Sm2 N6 140.27(10) . . ?
O13 Sm2 N6 74.90(10) . . ?
O5 Sm2 N6 95.03(11) . . ?
O1 Sm2 N6 139.58(10) . . ?
O6 Sm2 N6 69.71(10) . . ?
O16 Sm2 N6 100.79(10) . . ?
O24 Sm2 N6 25.20(10) . . ?
O25 Sm2 N6 24.72(10) . . ?
O17 Sm2 N6 117.26(10) . . ?
O14 Sm2 Co2 32.66(8) . . ?
O13 Sm2 Co2 152.11(7) . . ?
O5 Sm2 Co2 112.59(8) . . ?
O1 Sm2 Co2 95.49(7) . . ?
O6 Sm2 Co2 62.87(7) . . ?
O16 Sm2 Co2 36.06(7) . . ?
O24 Sm2 Co2 110.61(8) . . ?
O25 Sm2 Co2 132.09(7) . . ?
O17 Sm2 Co2 73.89(6) . . ?
N6 Sm2 Co2 124.52(7) . . ?
O14 Sm2 Co1 109.45(8) . . ?
O13 Sm2 Co1 32.78(7) . . ?
O5 Sm2 Co1 66.89(8) . . ?
O1 Sm2 Co1 34.49(7) . . ?
O6 Sm2 Co1 157.41(7) . . ?
O16 Sm2 Co1 133.41(7) . . ?
O24 Sm2 Co1 111.24(8) . . ?
O25 Sm2 Co1 96.59(7) . . ?
O17 Sm2 Co1 76.28(7) . . ?
N6 Sm2 Co1 105.08(8) . . ?
Co2 Sm2 Co1 129.62(3) . . ?
O13 Co1 O12 92.16(13) . . ?
O13 Co1 O3 174.69(13) . . ?
O12 Co1 O3 92.58(13) . . ?
O13 Co1 O1 86.50(13) . . ?
O12 Co1 O1 84.84(13) . . ?
O3 Co1 O1 96.31(13) . . ?
O13 Co1 O4 90.46(13) . . ?
O12 Co1 O4 177.36(13) . . ?
O3 Co1 O4 84.79(13) . . ?
O1 Co1 O4 95.65(13) . . ?
O13 Co1 N1 87.63(14) . . ?
O12 Co1 N1 86.93(14) . . ?
O3 Co1 N1 90.23(15) . . ?
O1 Co1 N1 169.70(14) . . ?
O4 Co1 N1 92.86(14) . . ?
O13 Co1 Sm2 42.27(9) . . ?
O12 Co1 Sm2 99.47(10) . . ?
O3 Co1 Sm2 138.86(10) . . ?
O1 Co1 Sm2 46.61(9) . . ?
O4 Co1 Sm2 82.70(10) . . ?
N1 Co1 Sm2 129.34(11) . . ?
O13 Co1 Sm1 99.18(10) . . ?
O12 Co1 Sm1 41.91(9) . . ?
O3 Co1 Sm1 85.96(10) . . ?
O1 Co1 Sm1 44.81(9) . . ?
O4 Co1 Sm1 137.82(9) . . ?
N1 Co1 Sm1 128.26(11) . . ?
Sm2 Co1 Sm1 77.75(3) . . ?
O14 Co2 O15 88.42(13) . . ?
O14 Co2 O7 88.88(13) . . ?
O15 Co2 O7 176.94(13) . . ?
O14 Co2 O8 175.58(13) . . ?
O15 Co2 O8 95.53(13) . . ?
O7 Co2 O8 87.22(13) . . ?
O14 Co2 O16 91.11(13) . . ?
O15 Co2 O16 80.90(12) . . ?
O7 Co2 O16 97.73(13) . . ?
O8 Co2 O16 91.46(13) . . ?
O14 Co2 N2 86.55(14) . . ?
O15 Co2 N2 87.77(14) . . ?
O7 Co2 N2 93.49(14) . . ?
O8 Co2 N2 91.62(15) . . ?
O16 Co2 N2 168.50(14) . . ?
O14 Co2 Co3 102.79(10) . . ?
O15 Co2 Co3 42.39(9) . . ?
O7 Co2 Co3 137.15(10) . . ?
O8 Co2 Co3 81.50(10) . . ?
O16 Co2 Co3 41.94(9) . . ?
N2 Co2 Co3 127.84(11) . . ?
O14 Co2 Sm2 41.27(9) . . ?
O15 Co2 Sm2 86.37(9) . . ?
O7 Co2 Sm2 90.65(10) . . ?
O8 Co2 Sm2 140.80(9) . . ?
O16 Co2 Sm2 50.07(9) . . ?
N2 Co2 Sm2 127.57(11) . . ?
Co3 Co2 Sm2 73.77(2) . . ?
O10 Co3 O16 176.99(13) . . ?
O10 Co3 O9 83.03(13) . . ?
O16 Co3 O9 94.73(13) . . ?
O10 Co3 O17 96.35(14) . . ?
O16 Co3 O17 85.80(13) . . ?
O9 Co3 O17 177.60(12) . . ?
O10 Co3 O15 100.19(13) . . ?
O16 Co3 O15 81.83(13) . . ?
O9 Co3 O15 91.18(13) . . ?
O17 Co3 O15 91.21(13) . . ?
O10 Co3 N3 89.86(14) . . ?
O16 Co3 N3 88.12(14) . . ?
O9 Co3 N3 89.93(14) . . ?
O17 Co3 N3 87.75(14) . . ?
O15 Co3 N3 169.95(14) . . ?
O10 Co3 Co2 137.38(10) . . ?
O16 Co3 Co2 43.73(9) . . ?
O9 Co3 Co2 80.56(10) . . ?
O17 Co3 Co2 101.38(10) . . ?
O15 Co3 Co2 41.60(9) . . ?
N3 Co3 Co2 128.97(11) . . ?
O2 C1 O3 126.8(4) . . ?
O2 C1 C2 118.8(4) . . ?
O3 C1 C2 114.4(4) . . ?
C4' C2 C3 117.1(9) . . ?
C4 C2 C3 116.5(5) . . ?
C4' C2 C1 120.7(8) . . ?
C4 C2 C1 110.3(5) . . ?
C3 C2 C1 112.2(4) . . ?
C4 C2 H2 105.6 . . ?
C3 C2 H2 105.6 . . ?
C1 C2 H2 105.6 . . ?
C4' C2 H2' 100.6 . . ?
C3 C2 H2' 100.6 . . ?
C1 C2 H2' 100.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4' H4D 109.5 . . ?
C2 C4' H4E 109.5 . . ?
H4D C4' H4E 109.5 . . ?
C2 C4' H4F 109.5 . . ?
H4D C4' H4F 109.5 . . ?
H4E C4' H4F 109.5 . . ?
O5 C5 O4 125.9(4) . . ?
O5 C5 C6 117.9(4) . . ?
O4 C5 C6 116.1(4) . . ?
C7 C6 C8 110.6(4) . . ?
C7 C6 C5 110.2(4) . . ?
C8 C6 C5 108.9(4) . . ?
C7 C6 H6 109.0 . . ?
C8 C6 H6 109.0 . . ?
C5 C6 H6 109.0 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O6 C9 O7 126.4(4) . . ?
O6 C9 C10 116.0(5) . . ?
O7 C9 C10 117.4(5) . . ?
O6 C9 C10' 124.7(8) . . ?
O7 C9 C10' 107.6(9) . . ?
C11 C10 C12 114.1(8) . . ?
C11 C10 C9 109.6(6) . . ?
C12 C10 C9 110.8(6) . . ?
C11 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C9 C10 H10 107.3 . . ?
C12' C10' C11' 102.2(16) . . ?
C12' C10' C9 118.8(13) . . ?
C11' C10' C9 108.5(12) . . ?
C12' C10' H10' 108.9 . . ?
C11' C10' H10' 108.9 . . ?
C9 C10' H10' 108.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10' C11' H11D 109.5 . . ?
C10' C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C10' C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10' C12' H12D 109.5 . . ?
C10' C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C10' C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O9 C13 O8 125.2(4) . . ?
O9 C13 C14 116.5(4) . . ?
O8 C13 C14 118.3(4) . . ?
C16 C14 C13 112.3(4) . . ?
C16 C14 C15 112.2(4) . . ?
C13 C14 C15 111.9(4) . . ?
C16 C14 H14 106.7 . . ?
C13 C14 H14 106.7 . . ?
C15 C14 H14 106.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O11 C17 O10 125.7(4) . . ?
O11 C17 C18 120.5(4) . . ?
O10 C17 C18 113.8(4) . . ?
C17 C18 C19 110.2(4) . . ?
C17 C18 C20 110.4(4) . . ?
C19 C18 C20 111.7(4) . . ?
C17 C18 H18 108.1 . . ?
C19 C18 H18 108.1 . . ?
C20 C18 H18 108.1 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 C22 109.5(4) . . ?
N1 C21 H21A 109.8 . . ?
C22 C21 H21A 109.8 . . ?
N1 C21 H21B 109.8 . . ?
C22 C21 H21B 109.8 . . ?
H21A C21 H21B 108.2 . . ?
O12 C22 C21 110.3(4) . . ?
O12 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
O12 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C24 C23 N1 108.8(4) . . ?
C24 C23 H23A 109.9 . . ?
N1 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
N1 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
O13 C24 C23 108.0(4) . . ?
O13 C24 H24A 110.1 . . ?
C23 C24 H24A 110.1 . . ?
O13 C24 H24B 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
N1 C25 C26 116.6(4) . . ?
N1 C25 H25A 108.1 . . ?
C26 C25 H25A 108.1 . . ?
N1 C25 H25B 108.1 . . ?
C26 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C27 C26 C25 110.3(4) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C28 C27 C26 113.2(5) . . ?
C28 C27 H27A 108.9 . . ?
C26 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
C26 C27 H27B 108.9 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 C30 108.1(3) . . ?
N2 C29 H29A 110.1 . . ?
C30 C29 H29A 110.1 . . ?
N2 C29 H29B 110.1 . . ?
C30 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
O14 C30 C29 108.2(3) . . ?
O14 C30 H30A 110.1 . . ?
C29 C30 H30A 110.1 . . ?
O14 C30 H30B 110.1 . . ?
C29 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
N2 C31 C32 109.8(3) . . ?
N2 C31 H31A 109.7 . . ?
C32 C31 H31A 109.7 . . ?
N2 C31 H31B 109.7 . . ?
C32 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O15 C32 C31 105.5(3) . . ?
O15 C32 H32A 110.6 . . ?
C31 C32 H32A 110.6 . . ?
O15 C32 H32B 110.6 . . ?
C31 C32 H32B 110.6 . . ?
H32A C32 H32B 108.8 . . ?
N2 C33 C34 116.0(4) . . ?
N2 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N2 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C35 C34 C33 111.3(4) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C36' C35 C34 116.9(7) . . ?
C34 C35 C36 115.8(7) . . ?
C34 C35 H35A 108.3 . . ?
C36 C35 H35A 108.3 . . ?
C34 C35 H35B 108.3 . . ?
C36 C35 H35B 108.3 . . ?
H35A C35 H35B 107.4 . . ?
C36' C35 H35C 108.1 . . ?
C34 C35 H35C 108.1 . . ?
C36' C35 H35D 108.1 . . ?
C34 C35 H35D 108.1 . . ?
H35C C35 H35D 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
N3 C37 C38 110.5(3) . . ?
N3 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
O16 C38 C37 107.0(3) . . ?
O16 C38 H38A 110.3 . . ?
C37 C38 H38A 110.3 . . ?
O16 C38 H38B 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.6 . . ?
N3 C39 C40 108.6(3) . . ?
N3 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
N3 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O17 C40 C39 109.5(3) . . ?
O17 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O17 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
N3 C41 C42 116.1(4) . . ?
N3 C41 H41A 108.3 . . ?
C42 C41 H41A 108.3 . . ?
N3 C41 H41B 108.3 . . ?
C42 C41 H41B 108.3 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 C43 109.5(4) . . ?
C41 C42 H42A 109.8 . . ?
C43 C42 H42A 109.8 . . ?
C41 C42 H42B 109.8 . . ?
C43 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C43 C42 112.4(4) . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43B 109.1 . . ?
C42 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N7 C46 C45 179.1(12) . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N8 C48 C47 176.7(7) . . ?
Co1 O1 Sm1 101.25(12) . . ?
Co1 O1 Sm2 98.90(11) . . ?
Sm1 O1 Sm2 119.36(12) . . ?
Co1 O1 H1 111.6 . . ?
Sm1 O1 H1 119.5 . . ?
Sm2 O1 H1 104.3 . . ?
C1 O2 Sm1 135.3(3) . . ?
C1 O3 Co1 126.8(3) . . ?
C5 O4 Co1 128.5(3) . . ?
C5 O5 Sm2 129.8(3) . . ?
C9 O6 Sm2 133.0(3) . . ?
C9 O7 Co2 122.6(3) . . ?
C13 O8 Co2 125.3(3) . . ?
C13 O9 Co3 126.8(3) . . ?
C17 O10 Co3 128.8(3) . . ?
C17 O11 Sm1 132.2(3) . . ?
C22 O12 Co1 113.4(3) . . ?
C22 O12 Sm1 138.1(3) . . ?
Co1 O12 Sm1 105.54(13) . . ?
C24 O13 Co1 108.9(3) . . ?
C24 O13 Sm2 133.4(3) . . ?
Co1 O13 Sm2 104.95(13) . . ?
C30 O14 Co2 114.7(3) . . ?
C30 O14 Sm2 139.0(3) . . ?
Co2 O14 Sm2 106.07(13) . . ?
C32 O15 Co2 107.8(3) . . ?
C32 O15 Co3 126.3(3) . . ?
Co2 O15 Co3 96.01(13) . . ?
C38 O16 Co3 107.1(2) . . ?
C38 O16 Co2 126.7(3) . . ?
Co3 O16 Co2 94.33(13) . . ?
C38 O16 Sm2 119.8(2) . . ?
Co3 O16 Sm2 112.28(12) . . ?
Co2 O16 Sm2 93.87(11) . . ?
C40 O17 Co3 111.1(2) . . ?
C40 O17 Sm1 118.2(2) . . ?
Co3 O17 Sm1 118.31(14) . . ?
C40 O17 Sm2 98.5(2) . . ?
Co3 O17 Sm2 101.69(12) . . ?
Sm1 O17 Sm2 105.14(11) . . ?
N4 O18 Sm1 95.4(2) . . ?
N4 O19 Sm1 98.3(2) . . ?
N5 O21 Sm1 92.0(2) . . ?
N5 O22 Sm1 99.5(2) . . ?
N6 O24 Sm2 96.8(2) . . ?
N6 O25 Sm2 96.0(2) . . ?
C25 N1 C21 111.7(4) . . ?
C25 N1 C23 112.3(4) . . ?
C21 N1 C23 111.0(4) . . ?
C25 N1 Co1 112.4(3) . . ?
C21 N1 Co1 103.1(3) . . ?
C23 N1 Co1 105.9(3) . . ?
C29 N2 C33 111.2(3) . . ?
C29 N2 C31 110.9(3) . . ?
C33 N2 C31 111.6(3) . . ?
C29 N2 Co2 104.3(3) . . ?
C33 N2 Co2 112.6(3) . . ?
C31 N2 Co2 105.9(3) . . ?
C39 N3 C41 111.5(3) . . ?
C39 N3 C37 111.7(3) . . ?
C41 N3 C37 110.7(3) . . ?
C39 N3 Co3 103.0(2) . . ?
C41 N3 Co3 113.3(3) . . ?
C37 N3 Co3 106.2(2) . . ?
O20 N4 O18 122.0(4) . . ?
O20 N4 O19 121.9(4) . . ?
O18 N4 O19 116.1(3) . . ?
O20 N4 Sm1 176.1(3) . . ?
O18 N4 Sm1 59.6(2) . . ?
O19 N4 Sm1 56.5(2) . . ?
O23 N5 O21 122.9(4) . . ?
O23 N5 O22 119.9(4) . . ?
O21 N5 O22 117.2(3) . . ?
O23 N5 Sm1 166.4(3) . . ?
O21 N5 Sm1 63.3(2) . . ?
O22 N5 Sm1 55.4(2) . . ?
O26 N6 O25 122.4(4) . . ?
O26 N6 O24 120.4(4) . . ?
O25 N6 O24 117.3(3) . . ?
O26 N6 Sm2 178.3(3) . . ?
O25 N6 Sm2 59.3(2) . . ?
O24 N6 Sm2 57.99(19) . . ?
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 O12 2.340(3) . ?
Sm1 O2 2.391(3) . ?
Sm1 O11 2.391(3) . ?
Sm1 O1 2.425(3) . ?
Sm1 O22 2.484(3) . ?
Sm1 O17 2.489(3) . ?
Sm1 O19 2.511(3) . ?
Sm1 O18 2.582(3) . ?
Sm1 O21 2.659(3) . ?
Sm1 N5 2.975(4) . ?
Sm1 N4 2.979(4) . ?
Sm1 Co1 3.3747(9) . ?
Sm2 O14 2.282(3) . ?
Sm2 O13 2.333(3) . ?
Sm2 O5 2.344(3) . ?
Sm2 O1 2.465(3) . ?
Sm2 O6 2.485(3) . ?
Sm2 O16 2.555(3) . ?
Sm2 O24 2.556(3) . ?
Sm2 O25 2.587(3) . ?
Sm2 O17 2.820(3) . ?
Sm2 N6 2.993(4) . ?
Sm2 Co2 3.3244(10) . ?
Sm2 Co1 3.3508(12) . ?
Co1 O13 1.878(3) . ?
Co1 O12 1.885(3) . ?
Co1 O3 1.917(3) . ?
Co1 O1 1.921(3) . ?
Co1 O4 1.925(3) . ?
Co1 N1 1.979(4) . ?
Co2 O14 1.867(3) . ?
Co2 O15 1.889(3) . ?
Co2 O7 1.900(3) . ?
Co2 O8 1.916(3) . ?
Co2 O16 1.961(3) . ?
Co2 N2 1.965(4) . ?
Co2 Co3 2.8295(12) . ?
Co3 O10 1.892(3) . ?
Co3 O16 1.897(3) . ?
Co3 O9 1.910(3) . ?
Co3 O17 1.913(3) . ?
Co3 O15 1.918(3) . ?
Co3 N3 1.975(4) . ?
C1 O2 1.238(6) . ?
C1 O3 1.275(6) . ?
C1 C2 1.522(6) . ?
C2 C4' 1.446(15) . ?
C2 C4 1.467(9) . ?
C2 C3 1.520(7) . ?
C2 H2 1.0000 . ?
C2 H2' 1.0000 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4' H4D 0.9800 . ?
C4' H4E 0.9800 . ?
C4' H4F 0.9800 . ?
C5 O5 1.252(5) . ?
C5 O4 1.278(5) . ?
C5 C6 1.525(6) . ?
C6 C7 1.518(6) . ?
C6 C8 1.523(6) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 O6 1.248(6) . ?
C9 O7 1.282(6) . ?
C9 C10 1.522(8) . ?
C9 C10' 1.528(14) . ?
C10 C11 1.481(10) . ?
C10 C12 1.485(10) . ?
C10 H10 1.0000 . ?
C10' C12' 1.485(15) . ?
C10' C11' 1.518(15) . ?
C10' H10' 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 O9 1.260(5) . ?
C13 O8 1.264(5) . ?
C13 C14 1.522(6) . ?
C14 C16 1.506(7) . ?
C14 C15 1.524(7) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 O11 1.239(5) . ?
C17 O10 1.278(5) . ?
C17 C18 1.521(6) . ?
C18 C19 1.523(7) . ?
C18 C20 1.526(7) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N1 1.496(6) . ?
C21 C22 1.498(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 O12 1.413(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.495(7) . ?
C23 N1 1.504(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 O13 1.414(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N1 1.490(6) . ?
C25 C26 1.535(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.499(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 N2 1.501(5) . ?
C29 C30 1.508(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 O14 1.415(5) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N2 1.518(5) . ?
C31 C32 1.523(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O15 1.427(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N2 1.503(6) . ?
C33 C34 1.521(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.517(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36' 1.461(11) . ?
C35 C36 1.523(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 H35C 0.9900 . ?
C35 H35D 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37 N3 1.510(5) . ?
C37 C38 1.518(6) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O16 1.444(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 N3 1.493(6) . ?
C39 C40 1.508(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 O17 1.441(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 N3 1.498(5) . ?
C41 C42 1.519(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.533(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.520(7) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.463(13) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 N7 1.207(12) . ?
C47 C48 1.431(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N8 1.146(10) . ?
O1 H1 0.9521 . ?
O18 N4 1.262(5) . ?
O19 N4 1.279(5) . ?
O20 N4 1.214(5) . ?
O21 N5 1.246(5) . ?
O22 N5 1.280(5) . ?
O23 N5 1.240(5) . ?
O24 N6 1.283(5) . ?
O25 N6 1.259(5) . ?
O26 N6 1.231(5) . ?
