#------------------------------------------------------------------------------
#$Date: 2020-07-06 05:11:48 +0200 (lun 06 de jul de 2020) $
#$Revision: 253911 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/43/7704377.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_7704377
loop_
_publ_author_name
'Yadav, Ravi'
'Hossain, Md Elius'
'Peedika Paramban, Ramees'
'Simler, Thomas'
'Schoo, Christoph'
'Wang, Jun'
'Deacon, Glen B.'
'Junk, Peter C.'
'Roesky, Peter W.'
_publ_section_title
;
 3d-4f heterometallic complexes by the reduction of transition metal
 carbonyls with bulky LnII amidinates.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7701
_journal_page_last               7707
_journal_paper_doi               10.1039/d0dt01271h
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C116 H156 Co2 N8 O10 Sm2'
_chemical_formula_sum            'C116 H156 Co2 N8 O10 Sm2'
_chemical_formula_weight         2241.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-03 deposited with the CCDC.	2020-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.942(2)
_cell_length_b                   24.391(5)
_cell_length_c                   18.910(4)
_cell_measurement_reflns_used    50213
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.13
_cell_measurement_theta_min      1.92
_cell_volume                     5469.9(19)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26613
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_exptl_absorpt_coefficient_mu    1.416
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.3675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'STOE XRED, XSHAPE & LANA'
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       plate
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.022
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10715
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0390
_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)+(0.0573P)²+5.3570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8775
_reflns_number_total             10715
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01271h2.cif
_cod_data_source_block           ry261-2ry
_cod_depositor_comments
'Adding full bibliography for 7704376--7704379.cif.'
_cod_original_cell_volume        5470.2(19)
_cod_database_code               7704377
_shelx_shelxl_version_number     2018/3
_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_max   0.956
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C34(H34), C37(H37), C40(H40), C43(H43), C46(H46), C49(H49), C52(H52)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55a,H55b), C56(H56a,H56b), C57(H57a,H57b), C58(H58a,H58b)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22),
 C23(H23), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C33(H33a,H33b,H33c), C35(H35a,H35b,H35c), C36(H36a,H36b,
 H36c), C38(H38a,H38b,H38c), C39(H39a,H39b,H39c), C41(H41a,H41b,H41c), C42(H42a,
 H42b,H42c), C44(H44a,H44b,H44c), C45(H45a,H45b,H45c), C47(H47a,H47b,H47c),
 C48(H48a,H48b,H48c), C50(H50a,H50b,H50c), C51(H51a,H51b,H51c), C53(H53a,H53b,
 H53c), C54(H54a,H54b,H54c)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Sm Sm 0.64408(2) 0.43422(2) 0.71847(2) 0.01751(7) Uani 1 1 d . . . . .
Co Co 0.30851(4) 0.53728(2) 0.55646(3) 0.02354(12) Uani 1 1 d . . . . .
O1 O 0.8032(2) 0.48454(10) 0.68299(14) 0.0286(6) Uani 1 1 d . . . . .
O2 O 0.4985(2) 0.49025(10) 0.64639(13) 0.0272(6) Uani 1 1 d . . . . .
O3 O 0.3475(2) 0.57531(10) 0.41521(13) 0.0270(6) Uani 1 1 d . . . . .
O4 O 0.2145(3) 0.62549(14) 0.63616(17) 0.0518(9) Uani 1 1 d . . . . .
O5 O 0.1305(3) 0.45510(14) 0.52783(17) 0.0459(8) Uani 1 1 d . . . . .
N1 N 0.6683(2) 0.51207(11) 0.79909(15) 0.0215(6) Uani 1 1 d . . . . .
N2 N 0.5523(2) 0.44385(11) 0.82705(15) 0.0204(6) Uani 1 1 d . . . . .
N3 N 0.7658(2) 0.35519(11) 0.72917(15) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.5745(2) 0.33977(11) 0.70802(15) 0.0213(6) Uani 1 1 d . . . . .
C1 C 0.4232(3) 0.50952(14) 0.60897(19) 0.0254(8) Uani 1 1 d . . . . .
C2 C 0.2508(3) 0.59138(18) 0.6046(2) 0.0344(9) Uani 1 1 d . . . . .
C3 C 0.3337(3) 0.56098(14) 0.4726(2) 0.0244(8) Uani 1 1 d . . . . .
C4 C 0.1995(3) 0.48740(17) 0.5405(2) 0.0320(9) Uani 1 1 d . . . . .
C5 C 0.5958(3) 0.49294(14) 0.84067(18) 0.0207(7) Uani 1 1 d . . . . .
C6 C 0.6793(3) 0.32081(14) 0.71700(18) 0.0220(7) Uani 1 1 d . . . . .
C7 C 0.8773(3) 0.33188(14) 0.73497(19) 0.0227(7) Uani 1 1 d . . . . .
C8 C 0.9369(3) 0.32512(15) 0.8035(2) 0.0267(8) Uani 1 1 d . . . . .
C9 C 1.0437(3) 0.30189(16) 0.8090(2) 0.0311(8) Uani 1 1 d . . . . .
H9 H 1.084402 0.297002 0.854835 0.037 Uiso 1 1 calc R . . . .
C10 C 1.0922(3) 0.28581(15) 0.7501(2) 0.0322(9) Uani 1 1 d . . . . .
H10 H 1.165121 0.269667 0.755363 0.039 Uiso 1 1 calc R . . . .
C11 C 1.0346(3) 0.29322(15) 0.6834(2) 0.0316(9) Uani 1 1 d . . . . .
H11 H 1.068808 0.282180 0.642800 0.038 Uiso 1 1 calc R . . . .
C12 C 0.9275(3) 0.31648(14) 0.6739(2) 0.0270(8) Uani 1 1 d . . . . .
C13 C 0.4855(3) 0.30009(13) 0.69535(19) 0.0216(7) Uani 1 1 d . . . . .
C14 C 0.4627(3) 0.26232(14) 0.74820(19) 0.0245(8) Uani 1 1 d . . . . .
C15 C 0.3806(3) 0.22243(16) 0.7300(2) 0.0319(9) Uani 1 1 d . . . . .
H15 H 0.366374 0.195838 0.764591 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3198(4) 0.22038(17) 0.6639(2) 0.0370(10) Uani 1 1 d . . . . .
H16 H 0.265030 0.192467 0.652917 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3385(3) 0.25892(17) 0.6137(2) 0.0337(9) Uani 1 1 d . . . . .
H17 H 0.294893 0.258008 0.568395 0.040 Uiso 1 1 calc R . . . .
C18 C 0.4206(3) 0.29943(14) 0.6282(2) 0.0253(8) Uani 1 1 d . . . . .
C19 C 0.7193(3) 0.56458(14) 0.81204(18) 0.0221(7) Uani 1 1 d . . . . .
C20 C 0.6612(3) 0.61250(14) 0.78918(19) 0.0258(8) Uani 1 1 d . . . . .
C21 C 0.7162(4) 0.66235(16) 0.8035(2) 0.0355(9) Uani 1 1 d . . . . .
H21 H 0.677352 0.695478 0.790463 0.043 Uiso 1 1 calc R . . . .
C22 C 0.8255(4) 0.66489(16) 0.8360(2) 0.0386(10) Uani 1 1 d . . . . .
H22 H 0.861358 0.699437 0.844353 0.046 Uiso 1 1 calc R . . . .
C23 C 0.8827(4) 0.61750(17) 0.8565(2) 0.0350(9) Uani 1 1 d . . . . .
H23 H 0.958040 0.619485 0.878885 0.042 Uiso 1 1 calc R . . . .
C24 C 0.8311(3) 0.56674(15) 0.8446(2) 0.0279(8) Uani 1 1 d . . . . .
C25 C 0.4696(3) 0.42460(13) 0.87047(19) 0.0206(7) Uani 1 1 d . . . . .
C26 C 0.4997(3) 0.40885(13) 0.94147(18) 0.0218(7) Uani 1 1 d . . . . .
C27 C 0.4142(3) 0.39221(14) 0.98173(19) 0.0256(8) Uani 1 1 d . . . . .
H27 H 0.433564 0.382176 1.030167 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3036(3) 0.39007(15) 0.9529(2) 0.0281(8) Uani 1 1 d . . . . .
H28 H 0.246865 0.378909 0.981108 0.034 Uiso 1 1 calc R . . . .
C29 C 0.2753(3) 0.40434(15) 0.8823(2) 0.0272(8) Uani 1 1 d . . . . .
H29 H 0.198695 0.402208 0.862069 0.033 Uiso 1 1 calc R . . . .
C30 C 0.3566(3) 0.42176(14) 0.84013(19) 0.0227(7) Uani 1 1 d . . . . .
C31 C 0.3218(3) 0.44093(16) 0.7643(2) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.389638 0.437821 0.738276 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2288(4) 0.40680(19) 0.7236(2) 0.0417(10) Uani 1 1 d . . . . .
H32A H 0.249847 0.367966 0.726474 0.063 Uiso 1 1 calc GR . . . .
H32B H 0.218423 0.418329 0.673611 0.063 Uiso 1 1 calc GR . . . .
H32C H 0.158265 0.412150 0.744480 0.063 Uiso 1 1 calc GR . . . .
C33 C 0.2911(4) 0.50086(17) 0.7657(2) 0.0365(9) Uani 1 1 d . . . . .
H33A H 0.224562 0.505549 0.790846 0.055 Uiso 1 1 calc GR . . . .
H33B H 0.274502 0.514386 0.716762 0.055 Uiso 1 1 calc GR . . . .
H33C H 0.354383 0.521605 0.790256 0.055 Uiso 1 1 calc GR . . . .
C34 C 0.6204(3) 0.40840(15) 0.97658(19) 0.0261(8) Uani 1 1 d . . . . .
H34 H 0.670665 0.416355 0.939083 0.031 Uiso 1 1 calc R . . . .
C35 C 0.6412(3) 0.45234(15) 1.0339(2) 0.0278(8) Uani 1 1 d . . . . .
H35A H 0.623217 0.488455 1.012873 0.042 Uiso 1 1 calc GR . . . .
H35B H 0.720572 0.451523 1.054225 0.042 Uiso 1 1 calc GR . . . .
H35C H 0.593206 0.445309 1.071560 0.042 Uiso 1 1 calc GR . . . .
C36 C 0.6536(4) 0.35220(16) 1.0088(2) 0.0357(9) Uani 1 1 d . . . . .
H36A H 0.608920 0.344499 1.047961 0.054 Uiso 1 1 calc GR . . . .
H36B H 0.733936 0.352320 1.027019 0.054 Uiso 1 1 calc GR . . . .
H36C H 0.639248 0.323857 0.972165 0.054 Uiso 1 1 calc GR . . . .
C37 C 0.4430(3) 0.33958(16) 0.5702(2) 0.0291(8) Uani 1 1 d . . . . .
H37 H 0.474156 0.373859 0.594005 0.035 Uiso 1 1 calc R . . . .
C38 C 0.5335(4) 0.31602(17) 0.5273(2) 0.0344(9) Uani 1 1 d . . . . .
H38A H 0.602992 0.309436 0.559180 0.052 Uiso 1 1 calc GR . . . .
H38B H 0.548552 0.342198 0.490254 0.052 Uiso 1 1 calc GR . . . .
H38C H 0.506633 0.281407 0.505097 0.052 Uiso 1 1 calc GR . . . .
C39 C 0.3377(4) 0.35538(18) 0.5201(2) 0.0406(10) Uani 1 1 d . . . . .
H39A H 0.311388 0.323592 0.491073 0.061 Uiso 1 1 calc GR . . . .
H39B H 0.356115 0.385350 0.488950 0.061 Uiso 1 1 calc GR . . . .
H39C H 0.278204 0.367282 0.548219 0.061 Uiso 1 1 calc GR . . . .
C40 C 0.5182(3) 0.26325(15) 0.8240(2) 0.0284(8) Uani 1 1 d . . . . .
H40 H 0.573458 0.294194 0.829508 0.034 Uiso 1 1 calc R . . . .
C41 C 0.5807(4) 0.20980(17) 0.8444(3) 0.0434(11) Uani 1 1 d . . . . .
H41A H 0.526880 0.179304 0.840851 0.065 Uiso 1 1 calc GR . . . .
H41B H 0.617570 0.212468 0.893374 0.065 Uiso 1 1 calc GR . . . .
H41C H 0.637642 0.203363 0.812006 0.065 Uiso 1 1 calc GR . . . .
C42 C 0.4291(4) 0.27254(17) 0.8751(2) 0.0372(10) Uani 1 1 d . . . . .
H42A H 0.387989 0.306547 0.862254 0.056 Uiso 1 1 calc GR . . . .
H42B H 0.466327 0.275349 0.924001 0.056 Uiso 1 1 calc GR . . . .
H42C H 0.376265 0.241672 0.871662 0.056 Uiso 1 1 calc GR . . . .
C43 C 0.8697(3) 0.32366(16) 0.5983(2) 0.0303(8) Uani 1 1 d . . . . .
H43 H 0.800990 0.346805 0.600160 0.036 Uiso 1 1 calc R . . . .
C44 C 0.9471(4) 0.3526(2) 0.5503(2) 0.0449(11) Uani 1 1 d . . . . .
H44A H 0.975171 0.386896 0.572905 0.067 Uiso 1 1 calc GR . . . .
H44B H 0.904411 0.360693 0.504015 0.067 Uiso 1 1 calc GR . . . .
H44C H 1.010864 0.328691 0.543549 0.067 Uiso 1 1 calc GR . . . .
C45 C 0.8330(4) 0.26874(18) 0.5647(2) 0.0414(10) Uani 1 1 d . . . . .
H45A H 0.898540 0.244484 0.565547 0.062 Uiso 1 1 calc GR . . . .
H45B H 0.800068 0.274547 0.515296 0.062 Uiso 1 1 calc GR . . . .
H45C H 0.776707 0.251886 0.591619 0.062 Uiso 1 1 calc GR . . . .
C46 C 0.8827(3) 0.33533(15) 0.8706(2) 0.0287(8) Uani 1 1 d . . . . .
H46 H 0.819886 0.362195 0.859255 0.034 Uiso 1 1 calc R . . . .
C47 C 0.8324(4) 0.28174(18) 0.8932(2) 0.0438(11) Uani 1 1 d . . . . .
H47A H 0.775048 0.268972 0.855530 0.066 Uiso 1 1 calc GR . . . .
H47B H 0.797761 0.287584 0.937105 0.066 Uiso 1 1 calc GR . . . .
H47C H 0.892107 0.254120 0.901703 0.066 Uiso 1 1 calc GR . . . .
C48 C 0.9624(4) 0.3580(2) 0.9322(2) 0.0466(11) Uani 1 1 d . . . . .
H48A H 1.019376 0.330276 0.947980 0.070 Uiso 1 1 calc GR . . . .
H48B H 0.919607 0.367277 0.971710 0.070 Uiso 1 1 calc GR . . . .
H48C H 0.999579 0.390914 0.916677 0.070 Uiso 1 1 calc GR . . . .
C49 C 0.5436(3) 0.61204(15) 0.74927(19) 0.0269(8) Uani 1 1 d . . . . .
H49 H 0.523435 0.573124 0.736986 0.032 Uiso 1 1 calc R . . . .
C50 C 0.4562(3) 0.63435(16) 0.7952(2) 0.0334(9) Uani 1 1 d . . . . .
H50A H 0.455858 0.611503 0.837834 0.050 Uiso 1 1 calc GR . . . .
H50B H 0.381346 0.633660 0.767798 0.050 Uiso 1 1 calc GR . . . .
H50C H 0.475709 0.672122 0.809419 0.050 Uiso 1 1 calc GR . . . .
C51 C 0.5382(4) 0.64455(17) 0.6796(2) 0.0352(9) Uani 1 1 d . . . . .
H51A H 0.546576 0.683741 0.690417 0.053 Uiso 1 1 calc GR . . . .
H51B H 0.465326 0.638096 0.651237 0.053 Uiso 1 1 calc GR . . . .
H51C H 0.599126 0.632621 0.652746 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.8921(3) 0.51549(16) 0.8715(2) 0.0304(8) Uani 1 1 d . . . . .
H52 H 0.861206 0.484303 0.840854 0.037 Uiso 1 1 calc R . . . .
C53 C 1.0194(4) 0.5182(2) 0.8675(3) 0.0451(11) Uani 1 1 d . . . . .
H53A H 1.033246 0.529731 0.819682 0.068 Uiso 1 1 calc GR . . . .
H53B H 1.052735 0.481945 0.877813 0.068 Uiso 1 1 calc GR . . . .
H53C H 1.053669 0.544694 0.902592 0.068 Uiso 1 1 calc GR . . . .
C54 C 0.8659(3) 0.50426(18) 0.9474(2) 0.0364(9) Uani 1 1 d . . . . .
H54A H 0.893634 0.534734 0.978383 0.055 Uiso 1 1 calc GR . . . .
H54B H 0.903009 0.470220 0.964837 0.055 Uiso 1 1 calc GR . . . .
H54C H 0.784188 0.500621 0.947580 0.055 Uiso 1 1 calc GR . . . .
C55 C 0.7842(4) 0.53761(15) 0.6482(2) 0.0378(10) Uani 1 1 d . . . . .
H55A H 0.733190 0.560666 0.673267 0.045 Uiso 1 1 calc R . . . .
H55B H 0.751374 0.533172 0.597921 0.045 Uiso 1 1 calc R . . . .
C56 C 0.9007(5) 0.5623(2) 0.6530(3) 0.0580(16) Uani 1 1 d . . . . .
H56A H 0.906749 0.588464 0.613605 0.070 Uiso 1 1 calc R . . . .
H56B H 0.920124 0.581398 0.698955 0.070 Uiso 1 1 calc R . . . .
C57 C 0.9759(4) 0.5132(2) 0.6470(3) 0.0560(14) Uani 1 1 d . . . . .
H57A H 0.980935 0.503931 0.596538 0.067 Uiso 1 1 calc R . . . .
H57B H 1.052789 0.520204 0.671094 0.067 Uiso 1 1 calc R . . . .
C58 C 0.9196(4) 0.4684(2) 0.6834(3) 0.0487(12) Uani 1 1 d . . . . .
H58A H 0.924776 0.433343 0.657672 0.058 Uiso 1 1 calc R . . . .
H58B H 0.955728 0.463780 0.732866 0.058 Uiso 1 1 calc R . . . .
H5 H 0.576(3) 0.5128(13) 0.8775(18) 0.005(7) Uiso 1 1 d . . . . .
H6 H 0.693(3) 0.2811(16) 0.7172(19) 0.020(9) Uiso 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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sm O2 95.18(9) . . ?
O1 Sm O3 69.41(9) . 3_666 ?
O1 Sm N1 74.83(9) . . ?
O1 Sm N2 128.78(9) . . ?
O1 Sm N4 136.39(9) . . ?
O1 Sm C5 102.19(10) . . ?
O1 Sm C6 112.00(10) . . ?
O2 Sm O3 67.27(8) . 3_666 ?
O2 Sm C5 88.46(9) . . ?
O2 Sm C6 129.31(9) . . ?
O3 Sm C5 152.72(9) 3_666 . ?
O3 Sm C6 82.92(9) 3_666 . ?
N1 Sm O2 86.48(9) . . ?
N1 Sm O3 132.58(9) . 3_666 ?
N1 Sm N2 55.35(9) . . ?
N1 Sm N4 143.10(10) . . ?
N1 Sm C5 27.73(10) . . ?
N1 Sm C6 140.47(10) . . ?
N2 Sm O2 93.10(9) . . ?
N2 Sm O3 155.85(9) . 3_666 ?
N2 Sm C5 27.68(10) . . ?
N2 Sm C6 100.69(10) . . ?
N3 Sm O1 86.75(9) . . ?
N3 Sm O2 149.49(9) . . ?
N3 Sm O3 85.22(9) . 3_666 ?
N3 Sm N1 123.11(10) . . ?
N3 Sm N2 109.35(10) . . ?
N3 Sm N4 56.61(9) . . ?
N3 Sm C5 120.96(10) . . ?
N3 Sm C6 28.35(10) . . ?
N4 Sm O2 105.30(9) . . ?
N4 Sm O3 83.50(9) . 3_666 ?
N4 Sm N2 88.68(9) . . ?
N4 Sm C5 116.20(10) . . ?
N4 Sm C6 28.28(10) . . ?
C6 Sm C5 123.55(10) . . ?
C1 Co C2 108.8(2) . . ?
C1 Co C3 116.1(2) . . ?
C1 Co C4 110.1(2) . . ?
C3 Co C2 109.6(2) . . ?
C3 Co C4 105.8(2) . . ?
C4 Co C2 105.8(2) . . ?
C55 O1 Sm 119.3(2) . . ?
C58 O1 Sm 130.3(2) . . ?
C58 O1 C55 110.1(3) . . ?
C1 O2 Sm 170.3(3) . . ?
C3 O3 Sm 156.6(2) . 3_666 ?
C5 N1 Sm 93.4(2) . . ?
C5 N1 C19 120.7(3) . . ?
C19 N1 Sm 145.7(2) . . ?
C5 N2 Sm 92.7(2) . . ?
C5 N2 C25 117.8(3) . . ?
C25 N2 Sm 148.6(2) . . ?
C6 N3 Sm 92.3(2) . . ?
C6 N3 C7 117.2(3) . . ?
C7 N3 Sm 150.0(2) . . ?
C6 N4 Sm 90.7(2) . . ?
C6 N4 C13 117.1(3) . . ?
C13 N4 Sm 152.2(2) . . ?
O2 C1 Co 177.6(3) . . ?
O4 C2 Co 179.1(4) . . ?
O3 C3 Co 177.3(3) . . ?
O5 C4 Co 177.6(4) . . ?
Sm1 C5 H5 176(2) . . ?
N1 C5 Sm 58.9(2) . . ?
N1 C5 H5 121(2) . . ?
N2 C5 Sm 59.7(2) . . ?
N2 C5 N1 118.4(3) . . ?
N2 C5 H5 120(2) . . ?
Sm1 C6 H6 179(2) . . ?
N3 C6 Sm 59.3(2) . . ?
N3 C6 H6 120(2) . . ?
N4 C6 Sm 61.1(2) . . ?
N4 C6 N3 120.3(3) . . ?
N4 C6 H6 120(2) . . ?
C8 C7 N3 118.5(3) . . ?
C12 C7 N3 121.3(3) . . ?
C12 C7 C8 120.1(3) . . ?
C7 C8 C46 122.1(3) . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C46 119.0(3) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.9(4) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C12 121.6(4) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 C43 123.2(3) . . ?
C11 C12 C7 118.4(3) . . ?
C11 C12 C43 118.4(3) . . ?
C14 C13 N4 121.5(3) . . ?
C18 C13 N4 118.4(3) . . ?
C18 C13 C14 120.0(3) . . ?
C13 C14 C40 124.4(3) . . ?
C15 C14 C13 118.0(3) . . ?
C15 C14 C40 117.5(3) . . ?
C14 C15 H15 118.9 . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C37 121.3(3) . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 C37 119.6(3) . . ?
C20 C19 N1 120.7(3) . . ?
C20 C19 C24 121.0(3) . . ?
C24 C19 N1 118.2(3) . . ?
C19 C20 C49 123.0(3) . . ?
C21 C20 C19 117.5(4) . . ?
C21 C20 C49 119.5(3) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.1(4) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C52 121.0(3) . . ?
C23 C24 C19 119.0(4) . . ?
C23 C24 C52 119.9(4) . . ?
C26 C25 N2 121.4(3) . . ?
C26 C25 C30 120.2(3) . . ?
C30 C25 N2 118.4(3) . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 C34 123.1(3) . . ?
C27 C26 C34 118.4(3) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 C26 121.6(3) . . ?
C28 C27 H27 119.2 . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.3(3) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.4(4) . . ?
C30 C29 H29 119.3 . . ?
C25 C30 C31 120.9(3) . . ?
C29 C30 C25 118.8(3) . . ?
C29 C30 C31 120.1(3) . . ?
C30 C31 H31 107.1 . . ?
C30 C31 C32 114.3(3) . . ?
C32 C31 H31 107.1 . . ?
C33 C31 C30 108.9(3) . . ?
C33 C31 H31 107.1 . . ?
C33 C31 C32 112.0(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C26 C34 H34 107.9 . . ?
C26 C34 C35 111.9(3) . . ?
C26 C34 C36 111.7(3) . . ?
C35 C34 H34 107.9 . . ?
C35 C34 C36 109.4(3) . . ?
C36 C34 H34 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C18 C37 H37 107.6 . . ?
C18 C37 C38 109.6(3) . . ?
C18 C37 C39 114.1(3) . . ?
C38 C37 H37 107.6 . . ?
C39 C37 H37 107.6 . . ?
C39 C37 C38 110.1(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C14 C40 H40 108.7 . . ?
C14 C40 C41 112.0(3) . . ?
C14 C40 C42 109.9(3) . . ?
C41 C40 H40 108.7 . . ?
C41 C40 C42 108.7(3) . . ?
C42 C40 H40 108.7 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C12 C43 H43 108.3 . . ?
C12 C43 C44 111.6(3) . . ?
C12 C43 C45 111.5(3) . . ?
C44 C43 H43 108.3 . . ?
C45 C43 H43 108.3 . . ?
C45 C43 C44 108.7(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C8 C46 H46 108.2 . . ?
C8 C46 C47 108.5(3) . . ?
C8 C46 C48 114.4(3) . . ?
C47 C46 H46 108.2 . . ?
C48 C46 H46 108.2 . . ?
C48 C46 C47 109.2(4) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C20 C49 H49 107.9 . . ?
C20 C49 C50 111.6(3) . . ?
C20 C49 C51 111.6(3) . . ?
C50 C49 H49 107.9 . . ?
C51 C49 H49 107.9 . . ?
C51 C49 C50 109.9(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C24 C52 H52 107.8 . . ?
C24 C52 C53 113.0(3) . . ?
C24 C52 C54 108.7(3) . . ?
C53 C52 H52 107.8 . . ?
C54 C52 H52 107.8 . . ?
C54 C52 C53 111.5(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 C55 H55A 111.1 . . ?
O1 C55 H55B 111.1 . . ?
O1 C55 C56 103.5(4) . . ?
H55A C55 H55B 109.0 . . ?
C56 C55 H55A 111.1 . . ?
C56 C55 H55B 111.1 . . ?
C55 C56 H56A 111.1 . . ?
C55 C56 H56B 111.1 . . ?
H56A C56 H56B 109.0 . . ?
C57 C56 C55 103.5(3) . . ?
C57 C56 H56A 111.1 . . ?
C57 C56 H56B 111.1 . . ?
C56 C57 H57A 111.0 . . ?
C56 C57 H57B 111.0 . . ?
H57A C57 H57B 109.0 . . ?
C58 C57 C56 104.0(4) . . ?
C58 C57 H57A 111.0 . . ?
C58 C57 H57B 111.0 . . ?
O1 C58 C57 106.5(4) . . ?
O1 C58 H58A 110.4 . . ?
O1 C58 H58B 110.4 . . ?
C57 C58 H58A 110.4 . . ?
C57 C58 H58B 110.4 . . ?
H58A C58 H58B 108.6 . . ?
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
Sm O1 2.422(2) . ?
Sm O2 2.488(3) . ?
Sm O3 2.552(3) 3_666 ?
Sm N1 2.431(3) . ?
Sm N2 2.449(3) . ?
Sm N3 2.409(3) . ?
Sm N4 2.449(3) . ?
Sm C5 2.835(4) . ?
Sm C6 2.799(4) . ?
Co C1 1.733(4) . ?
Co C2 1.787(4) . ?
Co C3 1.747(4) . ?
Co C4 1.782(4) . ?
O1 C55 1.458(4) . ?
O1 C58 1.443(5) . ?
O2 C1 1.175(4) . ?
O3 C3 1.170(4) . ?
O4 C2 1.138(5) . ?
O5 C4 1.145(5) . ?
N1 C5 1.322(4) . ?
N1 C19 1.427(4) . ?
N2 C5 1.318(4) . ?
N2 C25 1.436(4) . ?
N3 C6 1.330(5) . ?
N3 C7 1.440(4) . ?
N4 C6 1.326(5) . ?
N4 C13 1.437(4) . ?
C5 H5 0.90(3) . ?
C6 H6 0.98(4) . ?
C7 C8 1.413(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.389(5) . ?
C8 C46 1.511(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.371(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.392(5) . ?
C12 C43 1.524(5) . ?
C13 C14 1.409(5) . ?
C13 C18 1.407(5) . ?
C14 C15 1.395(5) . ?
C14 C40 1.508(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.396(5) . ?
C18 C37 1.517(5) . ?
C19 C20 1.401(5) . ?
C19 C24 1.405(5) . ?
C20 C21 1.394(5) . ?
C20 C49 1.514(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 C52 1.505(5) . ?
C25 C26 1.402(5) . ?
C25 C30 1.405(5) . ?
C26 C27 1.403(5) . ?
C26 C34 1.515(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.370(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 C31 1.518(5) . ?
C31 H31 1.0000 . ?
C31 C32 1.523(6) . ?
C31 C33 1.508(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34 1.0000 . ?
C34 C35 1.524(5) . ?
C34 C36 1.534(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37 1.0000 . ?
C37 C38 1.537(6) . ?
C37 C39 1.533(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 1.0000 . ?
C40 C41 1.529(5) . ?
C40 C42 1.535(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 1.0000 . ?
C43 C44 1.540(6) . ?
C43 C45 1.525(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.521(6) . ?
C46 C48 1.519(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 1.0000 . ?
C49 C50 1.534(5) . ?
C49 C51 1.532(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52 1.0000 . ?
C52 C53 1.532(6) . ?
C52 C54 1.529(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.510(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.508(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.493(6) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
