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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/7/70/56/7705686.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_7705686
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            'C82 H70 N2 O2 Sm'
_chemical_formula_weight         1265.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 104.497(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7407(11)
_cell_length_b                   18.7955(17)
_cell_length_c                   24.607(2)
_cell_measurement_reflns_used    9876
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.78
_cell_volume                     6152.7(9)
_computing_data_collection       APEX3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_Laue_measured_fraction_full 0.999
_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       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            75305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.214
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       plate
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.818
_refine_diff_density_min         -1.469
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     788
_refine_ls_number_reflns         14093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0211P)²+17.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0952
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10074
_reflns_number_total             14093
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02963g2.cif
_cod_data_source_block           smbianph1
_cod_depositor_comments
'Adding full bibliography for 7705684--7705686.cif.'
_cod_original_cell_volume        6152.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7705686
_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   0.726
_shelx_estimated_absorpt_t_max   0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Sm1 Sm 0.37930(2) 0.64872(2) 0.72746(2) 0.01150(6) Uani 1 1 d . . . . .
N1 N 0.4964(2) 0.74766(16) 0.75048(12) 0.0118(6) Uani 1 1 d . . . . .
N2 N 0.3214(2) 0.72631(16) 0.79215(12) 0.0110(6) Uani 1 1 d . . . . .
C1 C 0.4883(3) 0.77661(18) 0.80114(15) 0.0103(7) Uani 1 1 d . . . . .
C2 C 0.4032(3) 0.76591(19) 0.82087(15) 0.0113(8) Uani 1 1 d . . . . .
C3 C 0.4165(3) 0.80357(19) 0.87473(15) 0.0133(8) Uani 1 1 d . . . . .
C4 C 0.5096(3) 0.84019(19) 0.88379(15) 0.0125(8) Uani 1 1 d . . . . .
C5 C 0.5562(3) 0.82553(19) 0.83919(15) 0.0120(8) Uani 1 1 d . . . . .
C6 C 0.6461(3) 0.85938(19) 0.84115(16) 0.0152(8) Uani 1 1 d . . . . .
H6A H 0.6794 0.8526 0.8120 0.018 Uiso 1 1 calc R U . . .
C7 C 0.6880(3) 0.9045(2) 0.88740(17) 0.0185(9) Uani 1 1 d . . . . .
H7A H 0.7504 0.9271 0.8887 0.022 Uiso 1 1 calc R U . . .
C8 C 0.6433(3) 0.9168(2) 0.92998(17) 0.0197(9) Uani 1 1 d . . . . .
H8A H 0.6747 0.9471 0.9602 0.024 Uiso 1 1 calc R U . . .
C9 C 0.5492(3) 0.8843(2) 0.92902(16) 0.0159(8) Uani 1 1 d . . . . .
C10 C 0.4909(3) 0.8918(2) 0.96926(16) 0.0202(9) Uani 1 1 d . . . . .
H10A H 0.5135 0.9221 1.0008 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4025(3) 0.8555(2) 0.96221(15) 0.0198(8) Uani 1 1 d . . . . .
H11A H 0.3657 0.8600 0.9900 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3636(3) 0.8111(2) 0.91518(15) 0.0154(8) Uani 1 1 d . . . . .
H12A H 0.3016 0.7869 0.9116 0.018 Uiso 1 1 calc R U . . .
C13 C 0.5914(3) 0.74572(19) 0.73928(15) 0.0116(8) Uani 1 1 d . . . . .
C14 C 0.6002(3) 0.76955(19) 0.68595(15) 0.0118(8) Uani 1 1 d . . . . .
C15 C 0.6952(3) 0.7751(2) 0.67610(15) 0.0142(8) Uani 1 1 d . . . . .
H15A H 0.7013 0.7937 0.6412 0.017 Uiso 1 1 calc R U . . .
C16 C 0.7811(3) 0.7544(2) 0.71556(16) 0.0156(8) Uani 1 1 d . . . . .
C17 C 0.7699(3) 0.72138(19) 0.76433(15) 0.0142(8) Uani 1 1 d . . . . .
H17A H 0.8273 0.7023 0.7900 0.017 Uiso 1 1 calc R U . . .
C18 C 0.6763(3) 0.71586(19) 0.77619(15) 0.0116(8) Uani 1 1 d . . . . .
C19 C 0.5036(3) 0.78691(19) 0.64246(15) 0.0135(8) Uani 1 1 d . . . . .
H19A H 0.4668 0.8230 0.6596 0.016 Uiso 1 1 calc R U . . .
C20 C 0.4359(3) 0.72146(19) 0.62908(15) 0.0123(8) Uani 1 1 d . . . . .
C21 C 0.3321(3) 0.7287(2) 0.61806(15) 0.0156(8) Uani 1 1 d . . . . .
H21A H 0.3038 0.7747 0.6190 0.019 Uiso 1 1 calc R U . . .
C22 C 0.2690(3) 0.6700(2) 0.60567(16) 0.0176(9) Uani 1 1 d . . . . .
H22A H 0.1983 0.6759 0.5984 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3094(3) 0.6027(2) 0.60394(15) 0.0172(9) Uani 1 1 d . . . . .
H23A H 0.2666 0.5624 0.5956 0.021 Uiso 1 1 calc R U . . .
C24 C 0.4127(3) 0.5946(2) 0.61448(15) 0.0148(8) Uani 1 1 d . . . . .
H24A H 0.4408 0.5487 0.6129 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4754(3) 0.6536(2) 0.62733(14) 0.0141(8) Uani 1 1 d . . . . .
H25A H 0.5462 0.6474 0.6350 0.017 Uiso 1 1 calc R U . . .
C26 C 0.5227(3) 0.8204(2) 0.58971(15) 0.0148(8) Uani 1 1 d . . . . .
C27 C 0.5374(3) 0.7808(2) 0.54501(17) 0.0223(9) Uani 1 1 d . . . . .
H27A H 0.5290 0.7306 0.5449 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5643(3) 0.8134(3) 0.50035(18) 0.0298(11) Uani 1 1 d . . . . .
H28A H 0.5740 0.7855 0.4700 0.036 Uiso 1 1 calc R U . . .
C29 C 0.5768(4) 0.8857(3) 0.49992(18) 0.0366(12) Uani 1 1 d . . . . .
H29A H 0.5963 0.9079 0.4696 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5611(4) 0.9260(3) 0.5436(2) 0.0441(14) Uani 1 1 d . . . . .
H30A H 0.5698 0.9761 0.5437 0.053 Uiso 1 1 calc R U . . .
C31 C 0.5326(4) 0.8929(2) 0.58765(18) 0.0311(11) Uani 1 1 d . . . . .
H31A H 0.5197 0.9212 0.6171 0.037 Uiso 1 1 calc R U . . .
C32 C 0.8839(3) 0.7651(2) 0.70529(17) 0.0227(9) Uani 1 1 d . . . . .
H32A H 0.8774 0.7713 0.6650 0.034 Uiso 1 1 calc R U . . .
H32B H 0.9259 0.7235 0.7188 0.034 Uiso 1 1 calc R U . . .
H32C H 0.9151 0.8076 0.7254 0.034 Uiso 1 1 calc R U . . .
C33 C 0.6598(3) 0.67392(19) 0.82638(15) 0.0118(8) Uani 1 1 d . . . . .
H33A H 0.6265 0.7072 0.8478 0.014 Uiso 1 1 calc R U . . .
C34 C 0.5861(3) 0.61283(19) 0.80675(15) 0.0122(8) Uani 1 1 d . . . . .
C35 C 0.5170(3) 0.5955(2) 0.83749(15) 0.0144(8) Uani 1 1 d . . . . .
H35A H 0.5154 0.6226 0.8698 0.017 Uiso 1 1 calc R U . . .
C36 C 0.4508(3) 0.5393(2) 0.82170(16) 0.0163(8) Uani 1 1 d . . . . .
H36A H 0.4039 0.5285 0.8431 0.020 Uiso 1 1 calc R U . . .
C37 C 0.4525(3) 0.4986(2) 0.77465(17) 0.0186(9) Uani 1 1 d . . . . .
H37A H 0.4072 0.4600 0.7639 0.022 Uiso 1 1 calc R U . . .
C38 C 0.5212(3) 0.5151(2) 0.74376(16) 0.0168(8) Uani 1 1 d . . . . .
H38A H 0.5236 0.4872 0.7119 0.020 Uiso 1 1 calc R U . . .
C39 C 0.5869(3) 0.5726(2) 0.75919(16) 0.0151(8) Uani 1 1 d . . . . .
H39A H 0.6324 0.5843 0.7372 0.018 Uiso 1 1 calc R U . . .
C40 C 0.7551(3) 0.6480(2) 0.86738(14) 0.0135(7) Uani 1 1 d . . . . .
C41 C 0.7907(3) 0.6835(2) 0.91776(16) 0.0171(8) Uani 1 1 d . . . . .
H41A H 0.7546 0.7232 0.9264 0.020 Uiso 1 1 calc R U . . .
C42 C 0.8784(3) 0.6620(2) 0.95578(17) 0.0224(9) Uani 1 1 d . . . . .
H42A H 0.9019 0.6868 0.9902 0.027 Uiso 1 1 calc R U . . .
C43 C 0.9313(3) 0.6045(2) 0.94350(17) 0.0220(9) Uani 1 1 d . . . . .
H43A H 0.9919 0.5900 0.9692 0.026 Uiso 1 1 calc R U . . .
C44 C 0.8960(3) 0.5681(2) 0.89378(17) 0.0202(9) Uani 1 1 d . . . . .
H44A H 0.9319 0.5280 0.8855 0.024 Uiso 1 1 calc R U . . .
C45 C 0.8088(3) 0.5895(2) 0.85605(17) 0.0181(9) Uani 1 1 d . . . . .
H45A H 0.7852 0.5641 0.8219 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2306(3) 0.74307(19) 0.80580(14) 0.0110(8) Uani 1 1 d . . . . .
C47 C 0.1773(3) 0.68947(19) 0.82572(15) 0.0117(8) Uani 1 1 d . . . . .
C48 C 0.0920(3) 0.7066(2) 0.84397(15) 0.0142(8) Uani 1 1 d . . . . .
H48A H 0.0572 0.6699 0.8578 0.017 Uiso 1 1 calc R U . . .
C49 C 0.0570(3) 0.7755(2) 0.84243(15) 0.0142(8) Uani 1 1 d . . . . .
C50 C 0.1058(3) 0.8275(2) 0.81878(15) 0.0138(8) Uani 1 1 d . . . . .
H50A H 0.0805 0.8747 0.8158 0.017 Uiso 1 1 calc R U . . .
C51 C 0.1903(3) 0.81245(19) 0.79945(14) 0.0117(8) Uani 1 1 d . . . . .
C52 C 0.2173(3) 0.6138(2) 0.82769(15) 0.0130(8) Uani 1 1 d . . . . .
H52A H 0.2911 0.6195 0.8316 0.016 Uiso 1 1 calc R U . . .
C53 C 0.1790(3) 0.5743(2) 0.77226(16) 0.0140(8) Uani 1 1 d . . . . .
C54 C 0.1946(3) 0.5012(2) 0.76818(17) 0.0209(9) Uani 1 1 d . . . . .
H54A H 0.2293 0.4755 0.8005 0.025 Uiso 1 1 calc R U . . .
C55 C 0.1602(3) 0.4655(2) 0.71752(19) 0.0272(10) Uani 1 1 d . . . . .
H55A H 0.1709 0.4158 0.7157 0.033 Uiso 1 1 calc R U . . .
C56 C 0.1107(3) 0.5018(3) 0.66994(19) 0.0289(11) Uani 1 1 d . . . . .
H56A H 0.0866 0.4771 0.6355 0.035 Uiso 1 1 calc R U . . .
C57 C 0.0964(3) 0.5739(2) 0.67255(18) 0.0261(10) Uani 1 1 d . . . . .
H57A H 0.0633 0.5993 0.6397 0.031 Uiso 1 1 calc R U . . .
C58 C 0.1306(3) 0.6101(2) 0.72341(16) 0.0201(9) Uani 1 1 d . . . . .
H58A H 0.1207 0.6600 0.7247 0.024 Uiso 1 1 calc R U . . .
C59 C 0.2100(3) 0.57406(19) 0.88029(15) 0.0129(8) Uani 1 1 d . . . . .
C60 C 0.2763(3) 0.5940(2) 0.93049(16) 0.0204(9) Uani 1 1 d . . . . .
H60A H 0.3233 0.6310 0.9303 0.024 Uiso 1 1 calc R U . . .
C61 C 0.2752(3) 0.5613(2) 0.98066(17) 0.0258(10) Uani 1 1 d . . . . .
H61A H 0.3211 0.5760 1.0145 0.031 Uiso 1 1 calc R U . . .
C62 C 0.2074(3) 0.5073(2) 0.98154(18) 0.0244(10) Uani 1 1 d . . . . .
H62A H 0.2071 0.4840 1.0158 0.029 Uiso 1 1 calc R U . . .
C63 C 0.1406(3) 0.4875(2) 0.93251(17) 0.0200(9) Uani 1 1 d . . . . .
H63A H 0.0935 0.4507 0.9329 0.024 Uiso 1 1 calc R U . . .
C64 C 0.1412(3) 0.5210(2) 0.88221(17) 0.0184(9) Uani 1 1 d . . . . .
H64A H 0.0938 0.5072 0.8487 0.022 Uiso 1 1 calc R U . . .
C65 C -0.0316(3) 0.7955(2) 0.86538(17) 0.0203(9) Uani 1 1 d . . . . .
H65A H -0.0469 0.7561 0.8880 0.030 Uiso 1 1 calc R U . . .
H65B H -0.0901 0.8051 0.8342 0.030 Uiso 1 1 calc R U . . .
H65C H -0.0151 0.8381 0.8888 0.030 Uiso 1 1 calc R U . . .
C66 C 0.2371(3) 0.86926(19) 0.76951(15) 0.0136(8) Uani 1 1 d . . . . .
H66A H 0.3111 0.8597 0.7794 0.016 Uiso 1 1 calc R U . . .
C67 C 0.2018(3) 0.86392(19) 0.70592(15) 0.0144(8) Uani 1 1 d . . . . .
C68 C 0.2524(3) 0.9033(2) 0.67375(17) 0.0210(9) Uani 1 1 d . . . . .
H68A H 0.3090 0.9310 0.6920 0.025 Uiso 1 1 calc R U . . .
C69 C 0.2223(3) 0.9031(2) 0.61609(18) 0.0269(10) Uani 1 1 d . . . . .
H69A H 0.2572 0.9313 0.5950 0.032 Uiso 1 1 calc R U . . .
C70 C 0.1420(3) 0.8621(2) 0.58882(17) 0.0288(11) Uani 1 1 d . . . . .
H70A H 0.1212 0.8619 0.5490 0.035 Uiso 1 1 calc R U . . .
C71 C 0.0917(3) 0.8214(2) 0.61957(18) 0.0277(10) Uani 1 1 d . . . . .
H71A H 0.0369 0.7923 0.6009 0.033 Uiso 1 1 calc R U . . .
C72 C 0.1211(3) 0.8226(2) 0.67811(17) 0.0222(9) Uani 1 1 d . . . . .
H72A H 0.0855 0.7950 0.6991 0.027 Uiso 1 1 calc R U . . .
C73 C 0.2242(3) 0.9442(2) 0.79004(16) 0.0151(8) Uani 1 1 d . . . . .
C74 C 0.2932(3) 0.9705(2) 0.83713(17) 0.0207(9) Uani 1 1 d . . . . .
H74A H 0.3479 0.9414 0.8558 0.025 Uiso 1 1 calc R U . . .
C75 C 0.2835(3) 1.0382(2) 0.85721(18) 0.0277(10) Uani 1 1 d . . . . .
H75A H 0.3310 1.0551 0.8896 0.033 Uiso 1 1 calc R U . . .
C76 C 0.2044(4) 1.0812(2) 0.82999(19) 0.0325(12) Uani 1 1 d . . . . .
H76A H 0.1981 1.1280 0.8433 0.039 Uiso 1 1 calc R U . . .
C77 C 0.1354(3) 1.0560(2) 0.78379(19) 0.0296(11) Uani 1 1 d . . . . .
H77A H 0.0807 1.0852 0.7653 0.035 Uiso 1 1 calc R U . . .
C78 C 0.1450(3) 0.9878(2) 0.76380(17) 0.0207(9) Uani 1 1 d . . . . .
H78A H 0.0966 0.9708 0.7318 0.025 Uiso 1 1 calc R U . . .
O1S O -0.0409(2) 0.44016(17) 0.54656(12) 0.0312(7) Uani 1 1 d . . . . .
O2S O 0.0677(3) 0.33335(18) 0.45597(13) 0.0453(9) Uani 1 1 d . . . . .
C1S C -0.1365(3) 0.4455(3) 0.5583(2) 0.0409(13) Uani 1 1 d . . . . .
H1SA H -0.1320 0.4771 0.5905 0.061 Uiso 1 1 calc R U . . .
H1SB H -0.1586 0.3982 0.5670 0.061 Uiso 1 1 calc R U . . .
H1SC H -0.1851 0.4649 0.5255 0.061 Uiso 1 1 calc R U . . .
C2S C -0.0410(3) 0.3936(3) 0.50127(19) 0.0359(12) Uani 1 1 d . . . . .
H2SA H -0.0778 0.4154 0.4654 0.043 Uiso 1 1 calc R U . . .
H2SB H -0.0744 0.3482 0.5062 0.043 Uiso 1 1 calc R U . . .
C3S C 0.0663(3) 0.3804(2) 0.50084(18) 0.0315(11) Uani 1 1 d . . . . .
H3SA H 0.0994 0.4258 0.4957 0.038 Uiso 1 1 calc R U . . .
H3SB H 0.1031 0.3591 0.5369 0.038 Uiso 1 1 calc R U . . .
C4S C 0.1676(4) 0.3180(3) 0.4534(2) 0.0485(14) Uani 1 1 d . . . . .
H4SA H 0.1664 0.2823 0.4243 0.073 Uiso 1 1 calc R U . . .
H4SB H 0.2057 0.2995 0.4898 0.073 Uiso 1 1 calc R U . . .
H4SC H 0.1996 0.3615 0.4445 0.073 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'
O O 0.0106 0.0060 '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 72.25(10) . . ?
N2 Sm1 C21 104.66(10) . . ?
N1 Sm1 C21 78.92(10) . . ?
N2 Sm1 C22 113.82(10) . . ?
N1 Sm1 C22 105.53(10) . . ?
C21 Sm1 C22 26.63(10) . . ?
N2 Sm1 C20 116.17(10) . . ?
N1 Sm1 C20 63.65(10) . . ?
C21 Sm1 C20 26.52(10) . . ?
C22 Sm1 C20 46.99(10) . . ?
N2 Sm1 C35 81.27(10) . . ?
N1 Sm1 C35 79.47(10) . . ?
C21 Sm1 C35 154.52(10) . . ?
C22 Sm1 C35 164.86(10) . . ?
C20 Sm1 C35 128.78(10) . . ?
C1 N1 C13 118.4(3) . . ?
C1 N1 Sm1 108.1(2) . . ?
C13 N1 Sm1 122.0(2) . . ?
C2 N2 C46 114.4(3) . . ?
C2 N2 Sm1 107.4(2) . . ?
C46 N2 Sm1 138.1(2) . . ?
N1 C1 C2 121.4(3) . . ?
N1 C1 C5 129.5(3) . . ?
C2 C1 C5 108.9(3) . . ?
N2 C2 C1 123.1(3) . . ?
N2 C2 C3 128.3(3) . . ?
C1 C2 C3 108.6(3) . . ?
C12 C3 C4 117.0(3) . . ?
C12 C3 C2 136.8(3) . . ?
C4 C3 C2 106.2(3) . . ?
C9 C4 C5 124.9(3) . . ?
C9 C4 C3 125.0(3) . . ?
C5 C4 C3 110.2(3) . . ?
C6 C5 C4 117.0(3) . . ?
C6 C5 C1 137.0(3) . . ?
C4 C5 C1 106.0(3) . . ?
C5 C6 C7 118.9(3) . . ?
C5 C6 H6A 120.5 . . ?
C7 C6 H6A 120.5 . . ?
C8 C7 C6 123.2(4) . . ?
C8 C7 H7A 118.4 . . ?
C6 C7 H7A 118.4 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C4 C9 C8 116.2(3) . . ?
C4 C9 C10 116.2(3) . . ?
C8 C9 C10 127.5(4) . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 122.7(3) . . ?
C10 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C3 C12 C11 119.3(4) . . ?
C3 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C14 C13 C18 118.4(3) . . ?
C14 C13 N1 118.2(3) . . ?
C18 C13 N1 123.2(3) . . ?
C13 C14 C15 119.0(3) . . ?
C13 C14 C19 117.3(3) . . ?
C15 C14 C19 123.7(3) . . ?
C16 C15 C14 122.0(3) . . ?
C16 C15 H15A 119.0 . . ?
C14 C15 H15A 119.0 . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 C32 121.0(3) . . ?
C17 C16 C32 120.9(4) . . ?
C16 C17 C18 121.4(4) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C13 C18 C17 119.7(3) . . ?
C13 C18 C33 117.5(3) . . ?
C17 C18 C33 122.6(3) . . ?
C14 C19 C20 110.9(3) . . ?
C14 C19 C26 112.5(3) . . ?
C20 C19 C26 112.0(3) . . ?
C14 C19 H19A 107.0 . . ?
C20 C19 H19A 107.0 . . ?
C26 C19 H19A 107.0 . . ?
C25 C20 C21 118.3(3) . . ?
C25 C20 C19 121.6(3) . . ?
C21 C20 C19 120.2(3) . . ?
C25 C20 Sm1 78.0(2) . . ?
C21 C20 Sm1 75.3(2) . . ?
C19 C20 Sm1 116.9(2) . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 Sm1 78.2(2) . . ?
C22 C21 Sm1 77.4(2) . . ?
C20 C21 H21A 119.4 . . ?
C22 C21 H21A 119.4 . . ?
Sm1 C21 H21A 115.5 . . ?
C23 C22 C21 119.9(4) . . ?
C23 C22 Sm1 78.8(2) . . ?
C21 C22 Sm1 76.0(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
Sm1 C22 H22A 115.9 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C20 C25 C24 120.9(3) . . ?
C20 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
C31 C26 C27 117.9(4) . . ?
C31 C26 C19 118.8(4) . . ?
C27 C26 C19 123.1(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 H27A 119.5 . . ?
C26 C27 H27A 119.5 . . ?
C29 C28 C27 120.2(4) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29A 120.2 . . ?
C30 C29 H29A 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C26 C31 C30 121.6(4) . . ?
C26 C31 H31A 119.2 . . ?
C30 C31 H31A 119.2 . . ?
C16 C32 H32A 109.5 . . ?
C16 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C16 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C33 C34 110.7(3) . . ?
C18 C33 C40 115.1(3) . . ?
C34 C33 C40 111.2(3) . . ?
C18 C33 H33A 106.4 . . ?
C34 C33 H33A 106.4 . . ?
C40 C33 H33A 106.4 . . ?
C39 C34 C35 118.5(3) . . ?
C39 C34 C33 121.9(3) . . ?
C35 C34 C33 119.5(3) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 Sm1 78.3(2) . . ?
C36 C35 Sm1 77.5(2) . . ?
C34 C35 H35A 119.5 . . ?
C36 C35 H35A 119.5 . . ?
Sm1 C35 H35A 115.3 . . ?
C37 C36 C35 120.4(3) . . ?
C37 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
C38 C37 C36 119.2(4) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 120.4(4) . . ?
C37 C38 H38A 119.8 . . ?
C39 C38 H38A 119.8 . . ?
C34 C39 C38 120.4(3) . . ?
C34 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C45 118.3(3) . . ?
C41 C40 C33 119.5(3) . . ?
C45 C40 C33 122.2(3) . . ?
C40 C41 C42 121.1(4) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C43 C42 C41 119.8(4) . . ?
C43 C42 H42A 120.1 . . ?
C41 C42 H42A 120.1 . . ?
C44 C43 C42 119.7(4) . . ?
C44 C43 H43A 120.1 . . ?
C42 C43 H43A 120.1 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 120.8(4) . . ?
C44 C45 H45A 119.6 . . ?
C40 C45 H45A 119.6 . . ?
C47 C46 C51 118.5(3) . . ?
C47 C46 N2 119.6(3) . . ?
C51 C46 N2 121.9(3) . . ?
C46 C47 C48 120.1(3) . . ?
C46 C47 C52 117.8(3) . . ?
C48 C47 C52 122.1(3) . . ?
C49 C48 C47 121.6(3) . . ?
C49 C48 H48A 119.2 . . ?
C47 C48 H48A 119.2 . . ?
C48 C49 C50 118.0(3) . . ?
C48 C49 C65 122.1(3) . . ?
C50 C49 C65 119.9(3) . . ?
C51 C50 C49 122.1(3) . . ?
C51 C50 H50A 119.0 . . ?
C49 C50 H50A 119.0 . . ?
C50 C51 C46 119.3(3) . . ?
C50 C51 C66 120.8(3) . . ?
C46 C51 C66 119.9(3) . . ?
C53 C52 C59 116.1(3) . . ?
C53 C52 C47 112.7(3) . . ?
C59 C52 C47 112.8(3) . . ?
C53 C52 H52A 104.6 . . ?
C59 C52 H52A 104.6 . . ?
C47 C52 H52A 104.6 . . ?
C58 C53 C54 117.5(4) . . ?
C58 C53 C52 121.3(3) . . ?
C54 C53 C52 121.2(3) . . ?
C53 C54 C55 120.9(4) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.6(4) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C58 C57 C56 120.1(4) . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C53 C58 C57 121.3(4) . . ?
C53 C58 H58A 119.4 . . ?
C57 C58 H58A 119.4 . . ?
C60 C59 C64 117.7(3) . . ?
C60 C59 C52 117.1(3) . . ?
C64 C59 C52 125.1(3) . . ?
C59 C60 C61 121.5(4) . . ?
C59 C60 H60A 119.2 . . ?
C61 C60 H60A 119.2 . . ?
C60 C61 C62 119.9(4) . . ?
C60 C61 H61A 120.1 . . ?
C62 C61 H61A 120.1 . . ?
C63 C62 C61 119.4(4) . . ?
C63 C62 H62A 120.3 . . ?
C61 C62 H62A 120.3 . . ?
C62 C63 C64 120.6(4) . . ?
C62 C63 H63A 119.7 . . ?
C64 C63 H63A 119.7 . . ?
C59 C64 C63 120.9(4) . . ?
C59 C64 H64A 119.6 . . ?
C63 C64 H64A 119.6 . . ?
C49 C65 H65A 109.5 . . ?
C49 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C49 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C73 111.6(3) . . ?
C67 C66 C51 112.7(3) . . ?
C73 C66 C51 112.9(3) . . ?
C67 C66 H66A 106.4 . . ?
C73 C66 H66A 106.4 . . ?
C51 C66 H66A 106.4 . . ?
C72 C67 C68 118.0(4) . . ?
C72 C67 C66 123.7(3) . . ?
C68 C67 C66 118.3(3) . . ?
C69 C68 C67 121.5(4) . . ?
C69 C68 H68A 119.3 . . ?
C67 C68 H68A 119.3 . . ?
C68 C69 C70 120.2(4) . . ?
C68 C69 H69A 119.9 . . ?
C70 C69 H69A 119.9 . . ?
C71 C70 C69 119.7(4) . . ?
C71 C70 H70A 120.2 . . ?
C69 C70 H70A 120.2 . . ?
C70 C71 C72 120.1(4) . . ?
C70 C71 H71A 119.9 . . ?
C72 C71 H71A 119.9 . . ?
C67 C72 C71 120.6(4) . . ?
C67 C72 H72A 119.7 . . ?
C71 C72 H72A 119.7 . . ?
C74 C73 C78 118.1(4) . . ?
C74 C73 C66 119.5(3) . . ?
C78 C73 C66 122.4(4) . . ?
C73 C74 C75 121.2(4) . . ?
C73 C74 H74A 119.4 . . ?
C75 C74 H74A 119.4 . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C77 C76 C75 119.7(4) . . ?
C77 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C76 C77 C78 120.4(4) . . ?
C76 C77 H77A 119.8 . . ?
C78 C77 H77A 119.8 . . ?
C73 C78 C77 120.8(4) . . ?
C73 C78 H78A 119.6 . . ?
C77 C78 H78A 119.6 . . ?
C2S O1S C1S 112.7(4) . . ?
C3S O2S C4S 111.3(4) . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1S C2S C3S 107.5(4) . . ?
O1S C2S H2SA 110.2 . . ?
C3S C2S H2SA 110.2 . . ?
O1S C2S H2SB 110.2 . . ?
C3S C2S H2SB 110.2 . . ?
H2SA C2S H2SB 108.5 . . ?
O2S C3S C2S 108.3(4) . . ?
O2S C3S H3SA 110.0 . . ?
C2S C3S H3SA 110.0 . . ?
O2S C3S H3SB 110.0 . . ?
C2S C3S H3SB 110.0 . . ?
H3SA C3S H3SB 108.4 . . ?
O2S C4S H4SA 109.5 . . ?
O2S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
O2S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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 2.434(3) . ?
Sm1 N1 2.431(3) . ?
Sm1 C21 3.009(4) . ?
Sm1 C22 3.027(4) . ?
Sm1 C20 3.046(4) . ?
Sm1 C35 3.058(4) . ?
N1 C1 1.390(4) . ?
N1 C13 1.401(4) . ?
N2 C2 1.385(5) . ?
N2 C46 1.407(4) . ?
C1 C2 1.388(5) . ?
C1 C5 1.468(5) . ?
C2 C3 1.473(5) . ?
C3 C12 1.379(5) . ?
C3 C4 1.420(5) . ?
C4 C9 1.385(5) . ?
C4 C5 1.429(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.421(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.361(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.426(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.428(5) . ?
C10 C11 1.366(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.418(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.420(5) . ?
C13 C18 1.403(5) . ?
C14 C15 1.390(5) . ?
C14 C19 1.517(5) . ?
C15 C16 1.384(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(5) . ?
C16 C32 1.509(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9500 . ?
C18 C33 1.529(5) . ?
C19 C20 1.528(5) . ?
C19 C26 1.523(5) . ?
C19 H19A 1.0000 . ?
C20 C25 1.392(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.390(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.385(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C31 1.372(5) . ?
C26 C27 1.384(5) . ?
C27 C28 1.386(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.371(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.375(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(6) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.527(5) . ?
C33 C40 1.519(5) . ?
C33 H33A 1.0000 . ?
C34 C39 1.396(5) . ?
C34 C35 1.392(5) . ?
C35 C36 1.384(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.393(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.398(5) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.385(5) . ?
C40 C45 1.390(5) . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.377(6) . ?
C42 H42A 0.9500 . ?
C43 C44 1.380(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.380(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.404(5) . ?
C46 C51 1.410(5) . ?
C47 C48 1.393(5) . ?
C47 C52 1.521(5) . ?
C48 C49 1.379(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.392(5) . ?
C49 C65 1.512(5) . ?
C50 C51 1.389(5) . ?
C50 H50A 0.9500 . ?
C51 C66 1.528(5) . ?
C52 C53 1.527(5) . ?
C52 C59 1.519(5) . ?
C52 H52A 1.0000 . ?
C53 C58 1.392(5) . ?
C53 C54 1.398(5) . ?
C54 C55 1.389(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.378(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.374(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.398(5) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.390(5) . ?
C59 C64 1.383(5) . ?
C60 C61 1.382(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(6) . ?
C61 H61A 0.9500 . ?
C62 C63 1.372(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.390(5) . ?
C63 H63A 0.9500 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.521(5) . ?
C66 C73 1.522(5) . ?
C66 H66A 1.0000 . ?
C67 C72 1.386(5) . ?
C67 C68 1.391(5) . ?
C68 C69 1.375(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.376(6) . ?
C69 H69A 0.9500 . ?
C70 C71 1.378(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.396(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.391(6) . ?
C73 C78 1.385(5) . ?
C74 C75 1.383(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.385(6) . ?
C75 H75A 0.9500 . ?
C76 C77 1.370(6) . ?
C76 H76A 0.9500 . ?
C77 C78 1.391(6) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
O1S C2S 1.417(5) . ?
O1S C1S 1.416(5) . ?
O2S C3S 1.419(5) . ?
O2S C4S 1.419(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.498(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
