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#$Date: 2023-11-30 20:39:36 +0200 (Thu, 30 Nov 2023) $
#$Revision: 287906 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705684.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_7705684
loop_
_publ_author_name
'Lukina, Daria A.'
'Skatova, Alexandra A.'
'Sokolov, Vladimir G.'
'Baranov, Evgenii V.'
'Demeshko, Serhiy'
'Ketkov, Sergey Yu'
'Fedushkin, Igor L.'
_publ_section_title
;
 Low-coordinate Sm(II) and Yb(II) complexes derived from
 sterically-hindered 1,2-bis(imino)acenaphthene (ArBIG-bian).
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14445
_journal_page_last               14451
_journal_paper_doi               10.1039/d0dt02963g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C85 H68 N2 Sm'
_chemical_formula_weight         1267.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-08-11 deposited with the CCDC.	2020-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.2396(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0258(7)
_cell_length_b                   18.9888(11)
_cell_length_c                   13.8042(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.07
_cell_measurement_theta_min      2.68
_cell_volume                     3137.4(3)
_computing_data_collection       APEX3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.1112
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32264
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.145
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.7051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       stick
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.916
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.397(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         10867
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0439P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0984
_reflns_Friedel_coverage         0.937
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                8567
_reflns_number_total             10867
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02963g2.cif
_cod_data_source_block           smbianph
_cod_depositor_comments
'Adding full bibliography for 7705684--7705686.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7705684
_shelx_shelxl_version_number     2014/7
_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   0.688
_shelx_estimated_absorpt_t_max   0.943
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.54755(3) 0.39538(3) 0.41044(3) 0.01588(12) Uani 1 1 d . . . . .
N1 N 0.4200(6) 0.4756(4) 0.2785(5) 0.0131(16) Uani 1 1 d . . . . .
N2 N 0.5126(6) 0.4932(4) 0.5060(6) 0.0137(18) Uani 1 1 d . U . . .
C1 C 0.3694(7) 0.5135(5) 0.3324(8) 0.012(2) Uani 1 1 d . . . . .
C2 C 0.4128(8) 0.5239(5) 0.4399(8) 0.016(2) Uani 1 1 d . . . . .
C3 C 0.3390(6) 0.5716(4) 0.4672(6) 0.0124(19) Uani 1 1 d . . . . .
C4 C 0.2447(7) 0.5835(5) 0.3704(7) 0.016(2) Uani 1 1 d . . . . .
C5 C 0.2587(7) 0.5492(4) 0.2867(6) 0.0127(19) Uani 1 1 d . . . . .
C6 C 0.1723(7) 0.5537(5) 0.1889(7) 0.021(2) Uani 1 1 d . . . . .
H6A H 0.1775 0.5309 0.1297 0.026 Uiso 1 1 calc R U . . .
C7 C 0.0749(8) 0.5930(5) 0.1774(7) 0.022(2) Uani 1 1 d . . . . .
H7A H 0.0153 0.5956 0.1100 0.027 Uiso 1 1 calc R U . . .
C8 C 0.0645(7) 0.6266(5) 0.2596(7) 0.022(2) Uani 1 1 d . . . . .
H8A H -0.0014 0.6527 0.2487 0.027 Uiso 1 1 calc R U . . .
C9 C 0.1516(7) 0.6233(5) 0.3624(7) 0.018(2) Uani 1 1 d . . . . .
C10 C 0.1544(8) 0.6556(5) 0.4553(7) 0.023(2) Uani 1 1 d . . . . .
H10A H 0.0931 0.6834 0.4536 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2456(8) 0.6470(5) 0.5482(8) 0.022(2) Uani 1 1 d . . . . .
H11A H 0.2463 0.6701 0.6096 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3400(7) 0.6046(4) 0.5566(7) 0.017(2) Uani 1 1 d . . . . .
H12A H 0.4017 0.5994 0.6222 0.021 Uiso 1 1 calc R U . . .
C13 C 0.3920(7) 0.4948(5) 0.1729(7) 0.014(2) Uani 1 1 d . . . . .
C14 C 0.4040(7) 0.5644(5) 0.1442(7) 0.015(2) Uani 1 1 d . . . . .
C15 C 0.3670(7) 0.5819(5) 0.0385(7) 0.015(2) Uani 1 1 d . . . . .
H15A H 0.3750 0.6291 0.0198 0.019 Uiso 1 1 calc R U . . .
C16 C 0.3186(7) 0.5327(5) -0.0413(6) 0.0137(19) Uani 1 1 d . . . . .
C17 C 0.3113(7) 0.4644(5) -0.0128(7) 0.014(2) Uani 1 1 d . . . . .
H17A H 0.2820 0.4294 -0.0659 0.017 Uiso 1 1 calc R U . . .
C18 C 0.3465(8) 0.4450(5) 0.0941(8) 0.016(2) Uani 1 1 d . . . . .
C19 C 0.4654(7) 0.6198(4) 0.2276(6) 0.015(2) Uani 1 1 d . . . . .
H19A H 0.4457 0.6102 0.2894 0.018 Uiso 1 1 calc R U . . .
C20 C 0.4259(7) 0.6928(5) 0.1916(6) 0.018(2) Uani 1 1 d . . . . .
C21 C 0.4796(8) 0.7377(5) 0.1475(7) 0.027(2) Uani 1 1 d . . . . .
H21A H 0.5472 0.7225 0.1432 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4387(10) 0.8034(7) 0.1096(9) 0.038(4) Uani 1 1 d . . . . .
H22A H 0.4777 0.8330 0.0802 0.045 Uiso 1 1 calc R U . . .
C23 C 0.3390(9) 0.8258(6) 0.1152(9) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.3091 0.8709 0.0894 0.049 Uiso 1 1 calc R U . . .
C24 C 0.2845(9) 0.7816(6) 0.1585(9) 0.038(3) Uani 1 1 d . . . . .
H24A H 0.2167 0.7967 0.1624 0.045 Uiso 1 1 calc R U . . .
C25 C 0.3259(8) 0.7170(5) 0.1958(7) 0.024(2) Uani 1 1 d . . . . .
H25A H 0.2866 0.6876 0.2252 0.028 Uiso 1 1 calc R U . . .
C26 C 0.5919(7) 0.6130(5) 0.2674(7) 0.018(2) Uani 1 1 d . . . . .
C27 C 0.6456(9) 0.5756(6) 0.2158(9) 0.029(3) Uani 1 1 d . . . . .
H27A H 0.6023 0.5511 0.1529 0.035 Uiso 1 1 calc R U . . .
C28 C 0.7637(9) 0.5728(6) 0.2539(8) 0.037(3) Uani 1 1 d . . . . .
H28A H 0.7995 0.5467 0.2174 0.044 Uiso 1 1 calc R U . . .
C29 C 0.8253(8) 0.6088(6) 0.3449(8) 0.035(3) Uani 1 1 d . . . . .
H29A H 0.9045 0.6082 0.3707 0.042 Uiso 1 1 calc R U . . .
C30 C 0.7741(8) 0.6454(6) 0.3988(9) 0.035(3) Uani 1 1 d . . . . .
H30A H 0.8175 0.6697 0.4619 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6579(8) 0.6467(5) 0.3604(7) 0.027(2) Uani 1 1 d . . . . .
H31A H 0.6228 0.6713 0.3990 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3351(8) 0.3705(5) 0.1250(7) 0.015(2) Uani 1 1 d . . . . .
H32A H 0.3232 0.3745 0.1920 0.018 Uiso 1 1 calc R U . . .
C33 C 0.2328(7) 0.3323(4) 0.0493(7) 0.016(2) Uani 1 1 d . . . . .
C34 C 0.1304(8) 0.3497(5) 0.0511(8) 0.028(2) Uani 1 1 d . . . . .
H34A H 0.1266 0.3838 0.0999 0.034 Uiso 1 1 calc R U . . .
C35 C 0.0337(8) 0.3180(5) -0.0175(8) 0.034(3) Uani 1 1 d . . . . .
H35A H -0.0359 0.3303 -0.0148 0.041 Uiso 1 1 calc R U . . .
C36 C 0.0367(10) 0.2688(6) -0.0896(8) 0.032(3) Uani 1 1 d . . . . .
H36A H -0.0302 0.2471 -0.1366 0.039 Uiso 1 1 calc R U . . .
C37 C 0.1380(8) 0.2516(5) -0.0928(8) 0.028(2) Uani 1 1 d . . . . .
H37A H 0.1417 0.2172 -0.1412 0.033 Uiso 1 1 calc R U . . .
C38 C 0.2339(8) 0.2844(5) -0.0253(7) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.3029 0.2737 -0.0304 0.033 Uiso 1 1 calc R U . . .
C39 C 0.4449(8) 0.3282(5) 0.1545(7) 0.019(2) Uani 1 1 d . . . . .
C40 C 0.5443(7) 0.3616(5) 0.1696(7) 0.024(2) Uani 1 1 d . . . . .
H40A H 0.5451 0.4114 0.1622 0.029 Uiso 1 1 calc R U . . .
C41 C 0.6428(9) 0.3242(6) 0.1951(8) 0.036(3) Uani 1 1 d . . . . .
H41A H 0.7103 0.3485 0.2060 0.043 Uiso 1 1 calc R U . . .
C42 C 0.6433(10) 0.2525(7) 0.2048(9) 0.036(3) Uani 1 1 d . . . . .
H42A H 0.7101 0.2267 0.2187 0.043 Uiso 1 1 calc R U . . .
C43 C 0.5464(10) 0.2179(6) 0.1943(8) 0.038(3) Uani 1 1 d . . . . .
H43A H 0.5469 0.1684 0.2039 0.046 Uiso 1 1 calc R U . . .
C44 C 0.4474(9) 0.2559(6) 0.1695(8) 0.027(3) Uani 1 1 d . . . . .
H44A H 0.3809 0.2320 0.1628 0.032 Uiso 1 1 calc R U . . .
C45 C 0.5315(8) 0.4883(5) 0.6140(7) 0.014(2) Uani 1 1 d . . . . .
C46 C 0.6369(7) 0.5088(4) 0.6886(7) 0.0136(19) Uani 1 1 d . . . . .
C47 C 0.6540(8) 0.5127(5) 0.7933(7) 0.018(2) Uani 1 1 d . . . . .
H47A H 0.7244 0.5288 0.8423 0.022 Uiso 1 1 calc R U . . .
C48 C 0.5727(8) 0.4942(5) 0.8311(8) 0.021(2) Uani 1 1 d . . . . .
C49 C 0.4741(7) 0.4649(4) 0.7562(7) 0.015(2) Uani 1 1 d . . . . .
H49A H 0.4195 0.4472 0.7794 0.017 Uiso 1 1 calc R U . . .
C50 C 0.4536(7) 0.4608(5) 0.6512(7) 0.014(2) Uani 1 1 d . . . . .
C51 C 0.7281(7) 0.5252(5) 0.6474(6) 0.018(2) Uani 1 1 d . . . . .
H51A H 0.6971 0.5630 0.5932 0.021 Uiso 1 1 calc R U . . .
C52 C 0.7504(9) 0.4617(6) 0.5898(9) 0.016(3) Uani 1 1 d . . . . .
C53 C 0.7706(8) 0.4716(6) 0.4995(8) 0.020(3) Uani 1 1 d . . . . .
H53A H 0.7691 0.5179 0.4728 0.024 Uiso 1 1 calc R U . . .
C54 C 0.7928(8) 0.4154(5) 0.4477(8) 0.023(3) Uani 1 1 d . . . . .
H54A H 0.8070 0.4228 0.3861 0.028 Uiso 1 1 calc R U . . .
C55 C 0.7943(8) 0.3477(6) 0.4867(9) 0.020(3) Uani 1 1 d . U . . .
H55A H 0.8099 0.3088 0.4513 0.025 Uiso 1 1 calc R U . . .
C56 C 0.7735(9) 0.3363(7) 0.5756(10) 0.023(3) Uani 1 1 d . . . . .
H56A H 0.7746 0.2899 0.6020 0.027 Uiso 1 1 calc R U . . .
C57 C 0.7506(5) 0.3945(9) 0.6268(5) 0.0190(16) Uani 1 1 d . . . . .
H57A H 0.7350 0.3873 0.6877 0.023 Uiso 1 1 calc R U . . .
C58 C 0.8317(7) 0.5554(5) 0.7320(7) 0.016(2) Uani 1 1 d . . . . .
C59 C 0.9234(7) 0.5139(5) 0.7904(7) 0.028(2) Uani 1 1 d . . . . .
H59A H 0.9236 0.4654 0.7737 0.033 Uiso 1 1 calc R U . . .
C60 C 1.0146(9) 0.5425(7) 0.8729(9) 0.032(3) Uani 1 1 d . . . . .
H60A H 1.0760 0.5134 0.9132 0.038 Uiso 1 1 calc R U . . .
C61 C 1.0152(8) 0.6127(7) 0.8956(7) 0.035(3) Uani 1 1 d . . . . .
H61A H 1.0782 0.6325 0.9509 0.042 Uiso 1 1 calc R U . . .
C62 C 0.9258(9) 0.6547(6) 0.8392(8) 0.037(3) Uani 1 1 d . . . . .
H62A H 0.9258 0.7032 0.8560 0.044 Uiso 1 1 calc R U . . .
C63 C 0.8353(8) 0.6253(5) 0.7573(7) 0.027(2) Uani 1 1 d . . . . .
H63A H 0.7739 0.6546 0.7177 0.032 Uiso 1 1 calc R U . . .
C64 C 0.3526(7) 0.4222(4) 0.5728(7) 0.018(2) Uani 1 1 d . . . . .
H64A H 0.3137 0.4566 0.5150 0.022 Uiso 1 1 calc R U . . .
C65 C 0.3873(8) 0.3608(5) 0.5212(7) 0.019(2) Uani 1 1 d . . . . .
C66 C 0.3237(7) 0.3449(5) 0.4168(7) 0.017(2) Uani 1 1 d . . . . .
H66A H 0.2608 0.3733 0.3783 0.020 Uiso 1 1 calc R U . . .
C67 C 0.3494(8) 0.2884(6) 0.3667(9) 0.019(3) Uani 1 1 d . . . . .
H67A H 0.3038 0.2776 0.2954 0.023 Uiso 1 1 calc R U . . .
C68 C 0.4448(9) 0.2469(5) 0.4234(8) 0.024(3) Uani 1 1 d . . . . .
H68A H 0.4650 0.2085 0.3904 0.029 Uiso 1 1 calc R U . . .
C69 C 0.5076(8) 0.2634(5) 0.5274(7) 0.019(2) Uani 1 1 d . . . . .
H69A H 0.5707 0.2352 0.5664 0.022 Uiso 1 1 calc R U . . .
C70 C 0.4811(8) 0.3190(5) 0.5754(8) 0.020(2) Uani 1 1 d . . . . .
H70A H 0.5269 0.3297 0.6467 0.024 Uiso 1 1 calc R U . . .
C71 C 0.2654(6) 0.3982(9) 0.6148(5) 0.0200(18) Uani 1 1 d . . . . .
C72 C 0.2649(8) 0.3358(5) 0.6580(8) 0.028(2) Uani 1 1 d . . . . .
H72A H 0.3228 0.3030 0.6657 0.033 Uiso 1 1 calc R U . . .
C73 C 0.1820(10) 0.3176(6) 0.6918(9) 0.041(3) Uani 1 1 d . . . . .
H73A H 0.1829 0.2724 0.7215 0.050 Uiso 1 1 calc R U . . .
C74 C 0.0982(11) 0.3641(8) 0.6830(10) 0.039(4) Uani 1 1 d . . . . .
H74A H 0.0416 0.3510 0.7067 0.046 Uiso 1 1 calc R U . . .
C75 C 0.0959(9) 0.4286(7) 0.6408(9) 0.029(3) Uani 1 1 d . . . . .
H75A H 0.0379 0.4608 0.6348 0.035 Uiso 1 1 calc R U . . .
C76 C 0.1808(8) 0.4480(5) 0.6054(7) 0.021(2) Uani 1 1 d . . . . .
H76A H 0.1809 0.4933 0.5761 0.025 Uiso 1 1 calc R U . . .
C77 C 0.2774(7) 0.5548(5) -0.1556(7) 0.020(2) Uani 1 1 d . . . . .
H77A H 0.2441 0.5142 -0.2010 0.030 Uiso 1 1 calc R U . . .
H77B H 0.3403 0.5727 -0.1705 0.030 Uiso 1 1 calc R U . . .
H77C H 0.2212 0.5920 -0.1694 0.030 Uiso 1 1 calc R U . . .
C78 C 0.5928(8) 0.5013(6) 0.9438(8) 0.024(2) Uani 1 1 d . . . . .
H78A H 0.6686 0.4854 0.9872 0.036 Uiso 1 1 calc R U . . .
H78B H 0.5386 0.4724 0.9591 0.036 Uiso 1 1 calc R U . . .
H78C H 0.5843 0.5507 0.9596 0.036 Uiso 1 1 calc R U . . .
C1S C 0.9710(8) 0.2987(6) 0.3033(9) 0.038(3) Uani 1 1 d . . . . .
C2S C 1.0203(12) 0.3557(11) 0.3608(14) 0.067(5) Uani 1 1 d . . . . .
H2SA H 1.0640 0.3498 0.4339 0.080 Uiso 1 1 calc R U . . .
C3S C 1.0105(14) 0.4203(11) 0.3194(17) 0.078(7) Uani 1 1 d . . . . .
H3SA H 1.0419 0.4598 0.3635 0.093 Uiso 1 1 calc R U . . .
C4S C 0.9539(12) 0.4290(8) 0.2111(15) 0.065(5) Uani 1 1 d . . . . .
H4SA H 0.9515 0.4735 0.1787 0.079 Uiso 1 1 calc R U . . .
C5S C 0.9023(11) 0.3720(8) 0.1534(11) 0.050(4) Uani 1 1 d . . . . .
H5SA H 0.8591 0.3775 0.0801 0.060 Uiso 1 1 calc R U . . .
C6S C 0.9110(9) 0.3064(7) 0.1983(8) 0.041(3) Uani 1 1 d . . . . .
H6SA H 0.8753 0.2669 0.1562 0.049 Uiso 1 1 calc R U . . .
C7S C 0.9819(10) 0.2290(8) 0.3560(11) 0.076(5) Uani 1 1 d . . . . .
H7SA H 0.9133 0.2018 0.3206 0.115 Uiso 1 1 calc R U . . .
H7SB H 0.9941 0.2361 0.4301 0.115 Uiso 1 1 calc R U . . .
H7SC H 1.0453 0.2034 0.3519 0.115 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 0.0000 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'
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
N2 Sm1 N1 73.2(2) . . ?
N2 Sm1 C53 76.7(3) . . ?
N1 Sm1 C53 105.3(3) . . ?
N2 Sm1 C54 102.8(2) . . ?
N1 Sm1 C54 113.9(2) . . ?
C53 Sm1 C54 26.1(3) . . ?
C1 N1 C13 116.2(7) . . ?
C1 N1 Sm1 104.6(5) . . ?
C13 N1 Sm1 139.1(6) . . ?
C2 N2 C45 116.7(8) . . ?
C2 N2 Sm1 107.0(6) . . ?
C45 N2 Sm1 122.1(6) . . ?
N1 C1 C2 125.2(8) . . ?
N1 C1 C5 126.8(8) . . ?
C2 C1 C5 108.0(8) . . ?
N2 C2 C1 121.9(9) . . ?
N2 C2 C3 128.8(9) . . ?
C1 C2 C3 109.3(8) . . ?
C12 C3 C4 117.7(7) . . ?
C12 C3 C2 137.0(8) . . ?
C4 C3 C2 105.3(7) . . ?
C9 C4 C5 125.4(8) . . ?
C9 C4 C3 123.9(8) . . ?
C5 C4 C3 110.7(7) . . ?
C6 C5 C4 117.2(8) . . ?
C6 C5 C1 136.4(8) . . ?
C4 C5 C1 106.3(7) . . ?
C5 C6 C7 119.2(8) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 122.2(8) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 120.7(8) . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 H8A 119.7 . . ?
C4 C9 C10 117.0(8) . . ?
C4 C9 C8 115.3(8) . . ?
C10 C9 C8 127.7(8) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 122.7(9) . . ?
C10 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C3 C12 C11 118.5(8) . . ?
C3 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 118.8(8) . . ?
C18 C13 N1 119.5(8) . . ?
C14 C13 N1 121.7(8) . . ?
C15 C14 C13 119.4(8) . . ?
C15 C14 C19 119.3(8) . . ?
C13 C14 C19 121.1(8) . . ?
C14 C15 C16 122.3(8) . . ?
C14 C15 H15A 118.8 . . ?
C16 C15 H15A 118.8 . . ?
C17 C16 C15 118.0(8) . . ?
C17 C16 C77 121.8(8) . . ?
C15 C16 C77 120.2(8) . . ?
C16 C17 C18 121.2(8) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C13 C18 C17 120.3(8) . . ?
C13 C18 C32 118.7(8) . . ?
C17 C18 C32 121.0(9) . . ?
C20 C19 C26 112.4(7) . . ?
C20 C19 C14 112.1(7) . . ?
C26 C19 C14 112.5(7) . . ?
C20 C19 H19A 106.4 . . ?
C26 C19 H19A 106.4 . . ?
C14 C19 H19A 106.4 . . ?
C21 C20 C25 117.0(9) . . ?
C21 C20 C19 123.4(8) . . ?
C25 C20 C19 119.5(8) . . ?
C20 C21 C22 122.6(10) . . ?
C20 C21 H21A 118.7 . . ?
C22 C21 H21A 118.7 . . ?
C23 C22 C21 119.0(11) . . ?
C23 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C24 C23 C22 119.1(10) . . ?
C24 C23 H23A 120.4 . . ?
C22 C23 H23A 120.4 . . ?
C25 C24 C23 121.3(11) . . ?
C25 C24 H24A 119.4 . . ?
C23 C24 H24A 119.4 . . ?
C24 C25 C20 121.1(10) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
C27 C26 C31 117.5(9) . . ?
C27 C26 C19 123.8(8) . . ?
C31 C26 C19 118.8(8) . . ?
C26 C27 C28 121.8(10) . . ?
C26 C27 H27A 119.1 . . ?
C28 C27 H27A 119.1 . . ?
C27 C28 C29 118.4(10) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
C30 C29 C28 121.0(10) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C31 C30 C29 119.5(10) . . ?
C31 C30 H30A 120.3 . . ?
C29 C30 H30A 120.3 . . ?
C30 C31 C26 121.8(10) . . ?
C30 C31 H31A 119.1 . . ?
C26 C31 H31A 119.1 . . ?
C18 C32 C33 114.4(8) . . ?
C18 C32 C39 112.3(9) . . ?
C33 C32 C39 113.8(8) . . ?
C18 C32 H32A 105.1 . . ?
C33 C32 H32A 105.1 . . ?
C39 C32 H32A 105.1 . . ?
C34 C33 C38 117.7(8) . . ?
C34 C33 C32 117.7(8) . . ?
C38 C33 C32 124.5(8) . . ?
C33 C34 C35 120.6(9) . . ?
C33 C34 H34A 119.7 . . ?
C35 C34 H34A 119.7 . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35A 119.6 . . ?
C34 C35 H35A 119.6 . . ?
C37 C36 C35 119.0(10) . . ?
C37 C36 H36A 120.5 . . ?
C35 C36 H36A 120.5 . . ?
C36 C37 C38 119.7(10) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.1 . . ?
C33 C38 C37 122.0(9) . . ?
C33 C38 H38A 119.0 . . ?
C37 C38 H38A 119.0 . . ?
C44 C39 C40 117.8(9) . . ?
C44 C39 C32 121.2(9) . . ?
C40 C39 C32 121.0(9) . . ?
C41 C40 C39 121.4(10) . . ?
C41 C40 H40A 119.3 . . ?
C39 C40 H40A 119.3 . . ?
C42 C41 C40 120.3(11) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 119.6(11) . . ?
C43 C42 H42A 120.2 . . ?
C41 C42 H42A 120.2 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C39 C44 C43 120.9(10) . . ?
C39 C44 H44A 119.6 . . ?
C43 C44 H44A 119.6 . . ?
N2 C45 C50 124.0(8) . . ?
N2 C45 C46 117.8(8) . . ?
C50 C45 C46 118.1(8) . . ?
C47 C46 C45 119.4(8) . . ?
C47 C46 C51 123.4(8) . . ?
C45 C46 C51 117.3(7) . . ?
C48 C47 C46 123.1(9) . . ?
C48 C47 H47A 118.4 . . ?
C46 C47 H47A 118.4 . . ?
C47 C48 C49 115.5(9) . . ?
C47 C48 C78 121.6(8) . . ?
C49 C48 C78 122.7(9) . . ?
C50 C49 C48 122.8(8) . . ?
C50 C49 H49A 118.6 . . ?
C48 C49 H49A 118.6 . . ?
C49 C50 C45 119.9(8) . . ?
C49 C50 C64 122.2(8) . . ?
C45 C50 C64 117.7(8) . . ?
C58 C51 C52 114.0(7) . . ?
C58 C51 C46 112.1(7) . . ?
C52 C51 C46 111.4(8) . . ?
C58 C51 H51A 106.2 . . ?
C52 C51 H51A 106.2 . . ?
C46 C51 H51A 106.2 . . ?
C53 C52 C57 119.1(10) . . ?
C53 C52 C51 120.2(10) . . ?
C57 C52 C51 120.7(10) . . ?
C52 C53 C54 121.1(11) . . ?
C52 C53 Sm1 79.0(6) . . ?
C54 C53 Sm1 77.6(6) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
Sm1 C53 H53A 114.4 . . ?
C53 C54 C55 119.3(10) . . ?
C53 C54 Sm1 76.3(6) . . ?
C55 C54 Sm1 78.7(6) . . ?
C53 C54 H54A 120.4 . . ?
C55 C54 H54A 120.4 . . ?
Sm1 C54 H54A 115.4 . . ?
C56 C55 C54 120.9(11) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 118.7(11) . . ?
C55 C56 H56A 120.7 . . ?
C57 C56 H56A 120.7 . . ?
C52 C57 C56 120.9(8) . . ?
C52 C57 H57A 119.5 . . ?
C56 C57 H57A 119.5 . . ?
C63 C58 C59 117.8(8) . . ?
C63 C58 C51 119.8(8) . . ?
C59 C58 C51 122.3(8) . . ?
C60 C59 C58 120.9(10) . . ?
C60 C59 H59A 119.5 . . ?
C58 C59 H59A 119.5 . . ?
C61 C60 C59 119.6(10) . . ?
C61 C60 H60A 120.2 . . ?
C59 C60 H60A 120.2 . . ?
C60 C61 C62 120.6(10) . . ?
C60 C61 H61A 119.7 . . ?
C62 C61 H61A 119.7 . . ?
C63 C62 C61 119.2(10) . . ?
C63 C62 H62A 120.4 . . ?
C61 C62 H62A 120.4 . . ?
C58 C63 C62 122.0(9) . . ?
C58 C63 H63A 119.0 . . ?
C62 C63 H63A 119.0 . . ?
C65 C64 C50 111.6(7) . . ?
C65 C64 C71 110.5(8) . . ?
C50 C64 C71 115.8(8) . . ?
C65 C64 H64A 106.1 . . ?
C50 C64 H64A 106.1 . . ?
C71 C64 H64A 106.1 . . ?
C70 C65 C66 118.0(9) . . ?
C70 C65 C64 122.7(8) . . ?
C66 C65 C64 119.3(8) . . ?
C67 C66 C65 121.7(9) . . ?
C67 C66 H66A 119.1 . . ?
C65 C66 H66A 119.1 . . ?
C66 C67 C68 119.1(10) . . ?
C66 C67 H67A 120.5 . . ?
C68 C67 H67A 120.5 . . ?
C69 C68 C67 118.7(10) . . ?
C69 C68 H68A 120.7 . . ?
C67 C68 H68A 120.7 . . ?
C70 C69 C68 121.5(10) . . ?
C70 C69 H69A 119.3 . . ?
C68 C69 H69A 119.3 . . ?
C69 C70 C65 121.0(9) . . ?
C69 C70 H70A 119.5 . . ?
C65 C70 H70A 119.5 . . ?
C72 C71 C76 119.7(8) . . ?
C72 C71 C64 124.7(10) . . ?
C76 C71 C64 115.6(12) . . ?
C71 C72 C73 121.2(10) . . ?
C71 C72 H72A 119.4 . . ?
C73 C72 H72A 119.4 . . ?
C72 C73 C74 120.8(12) . . ?
C72 C73 H73A 119.6 . . ?
C74 C73 H73A 119.6 . . ?
C75 C74 C73 120.2(13) . . ?
C75 C74 H74A 119.9 . . ?
C73 C74 H74A 119.9 . . ?
C74 C75 C76 119.7(12) . . ?
C74 C75 H75A 120.2 . . ?
C76 C75 H75A 120.2 . . ?
C71 C76 C75 118.5(10) . . ?
C71 C76 H76A 120.8 . . ?
C75 C76 H76A 120.8 . . ?
C16 C77 H77A 109.5 . . ?
C16 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C16 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C48 C78 H78A 109.5 . . ?
C48 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C48 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C6S C1S C2S 118.9(14) . . ?
C6S C1S C7S 121.4(12) . . ?
C2S C1S C7S 119.7(14) . . ?
C3S C2S C1S 122.9(17) . . ?
C3S C2S H2SA 118.5 . . ?
C1S C2S H2SA 118.5 . . ?
C2S C3S C4S 119.2(16) . . ?
C2S C3S H3SA 120.4 . . ?
C4S C3S H3SA 120.4 . . ?
C5S C4S C3S 117.8(15) . . ?
C5S C4S H4SA 121.1 . . ?
C3S C4S H4SA 121.1 . . ?
C4S C5S C6S 121.7(13) . . ?
C4S C5S H5SA 119.2 . . ?
C6S C5S H5SA 119.2 . . ?
C1S C6S C5S 119.2(12) . . ?
C1S C6S H6SA 120.4 . . ?
C5S C6S H6SA 120.4 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 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 N2 2.424(8) . ?
Sm1 N1 2.451(7) . ?
Sm1 C53 3.038(10) . ?
Sm1 C54 3.053(10) . ?
N1 C1 1.376(11) . ?
N1 C13 1.405(10) . ?
N2 C2 1.388(12) . ?
N2 C45 1.414(11) . ?
C1 C2 1.378(13) . ?
C1 C5 1.489(12) . ?
C2 C3 1.474(12) . ?
C3 C12 1.380(11) . ?
C3 C4 1.432(11) . ?
C4 C9 1.396(12) . ?
C4 C5 1.400(12) . ?
C5 C6 1.378(11) . ?
C6 C7 1.426(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.354(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(12) . ?
C8 H8A 0.9500 . ?
C9 C10 1.409(12) . ?
C10 C11 1.371(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.435(12) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.386(13) . ?
C13 C14 1.406(13) . ?
C14 C15 1.384(12) . ?
C14 C19 1.531(12) . ?
C15 C16 1.392(11) . ?
C15 H15A 0.9500 . ?
C16 C17 1.370(12) . ?
C16 C77 1.512(11) . ?
C17 C18 1.410(12) . ?
C17 H17A 0.9500 . ?
C18 C32 1.501(13) . ?
C19 C20 1.494(12) . ?
C19 C26 1.523(11) . ?
C19 H19A 1.0000 . ?
C20 C21 1.386(13) . ?
C20 C25 1.404(13) . ?
C21 C22 1.375(15) . ?
C21 H21A 0.9500 . ?
C22 C23 1.397(17) . ?
C22 H22A 0.9500 . ?
C23 C24 1.379(15) . ?
C23 H23A 0.9500 . ?
C24 C25 1.358(14) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.375(14) . ?
C26 C31 1.388(12) . ?
C27 C28 1.417(14) . ?
C27 H27A 0.9500 . ?
C28 C29 1.376(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.367(15) . ?
C29 H29A 0.9500 . ?
C30 C31 1.394(13) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.515(12) . ?
C32 C39 1.548(12) . ?
C32 H32A 1.0000 . ?
C33 C34 1.384(13) . ?
C33 C38 1.379(12) . ?
C34 C35 1.380(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.377(15) . ?
C35 H35A 0.9500 . ?
C36 C37 1.377(14) . ?
C36 H36A 0.9500 . ?
C37 C38 1.378(12) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.386(14) . ?
C39 C40 1.383(13) . ?
C40 C41 1.384(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.369(15) . ?
C41 H41A 0.9500 . ?
C42 C43 1.379(16) . ?
C42 H42A 0.9500 . ?
C43 C44 1.397(14) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.406(13) . ?
C45 C46 1.408(12) . ?
C46 C47 1.375(12) . ?
C46 C51 1.537(12) . ?
C47 C48 1.398(14) . ?
C47 H47A 0.9500 . ?
C48 C49 1.407(12) . ?
C48 C78 1.478(13) . ?
C49 C50 1.367(12) . ?
C49 H49A 0.9500 . ?
C50 C64 1.522(12) . ?
C51 C58 1.507(11) . ?
C51 C52 1.533(14) . ?
C51 H51A 1.0000 . ?
C52 C53 1.385(15) . ?
C52 C57 1.374(18) . ?
C53 C54 1.377(13) . ?
C53 H53A 0.9500 . ?
C54 C55 1.391(15) . ?
C54 H54A 0.9500 . ?
C55 C56 1.375(17) . ?
C55 H55A 0.9500 . ?
C56 C57 1.406(18) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 C63 1.368(12) . ?
C58 C59 1.392(12) . ?
C59 C60 1.391(14) . ?
C59 H59A 0.9500 . ?
C60 C61 1.370(16) . ?
C60 H60A 0.9500 . ?
C61 C62 1.372(15) . ?
C61 H61A 0.9500 . ?
C62 C63 1.389(13) . ?
C62 H62A 0.9500 . ?
C63 H63A 0.9500 . ?
C64 C65 1.524(11) . ?
C64 C71 1.534(12) . ?
C64 H64A 1.0000 . ?
C65 C70 1.400(13) . ?
C65 C66 1.383(12) . ?
C66 C67 1.387(13) . ?
C66 H66A 0.9500 . ?
C67 C68 1.417(14) . ?
C67 H67A 0.9500 . ?
C68 C69 1.378(14) . ?
C68 H68A 0.9500 . ?
C69 C70 1.363(13) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.328(18) . ?
C71 C76 1.418(15) . ?
C72 C73 1.379(14) . ?
C72 H72A 0.9500 . ?
C73 C74 1.372(17) . ?
C73 H73A 0.9500 . ?
C74 C75 1.351(14) . ?
C74 H74A 0.9500 . ?
C75 C76 1.423(15) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C1S C6S 1.356(14) . ?
C1S C2S 1.35(2) . ?
C1S C7S 1.489(16) . ?
C2S C3S 1.34(2) . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.39(2) . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.354(17) . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.377(17) . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
