#------------------------------------------------------------------------------
#$Date: 2021-11-10 12:25:34 +0200 (Wed, 10 Nov 2021) $
#$Revision: 270569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/51/1565166.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_1565166
loop_
_publ_author_name
'Bai, Chao'
'Fu, Xin-Yu'
'Hu, Huai-Ming'
'He, Shi'
'Wang, Xiaofang'
'Xue, Gang-Lin'
_publ_section_title
;
 Construction of visible luminescent lanthanide coordination compounds
 with different stacking modes based on a carboxylate substituted
 terpyridyl derivative ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119550
_journal_paper_doi               10.1016/j.ica.2020.119550
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         'C132 H92 N18 O19 Sm2'
_chemical_formula_sum            'C132 H92 N18 O19 Sm2'
_chemical_formula_weight         2534.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2950(8)
_cell_length_b                   25.1086(18)
_cell_length_c                   39.682(3)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      2.48
_cell_volume                     11253.9(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            54138
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.920
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_description       block
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         9967
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0315
_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)+(0.0360P)²+7.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7862
_reflns_number_total             9967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Compound2.cif
_cod_data_source_block           nw2175_0m
_cod_original_cell_volume        11254.0(14)
_cod_database_code               1565166
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.42029(2) 0.61563(2) 0.92213(2) 0.03472(6) Uani 1 1 d . . . . .
N1 N 0.6344(2) 0.63586(10) 0.94298(7) 0.0409(6) Uani 1 1 d . . . . .
N2 N 0.5450(2) 0.53612(9) 0.94466(6) 0.0335(5) Uani 1 1 d . . . . .
N3 N 0.3258(2) 0.52215(10) 0.91801(6) 0.0418(6) Uani 1 1 d . . . . .
N4 N 0.4643(3) 0.39373(11) 0.87130(7) 0.0512(7) Uani 1 1 d . . . . .
N5 N 0.7625(2) 0.43104(10) 0.84951(7) 0.0434(6) Uani 1 1 d . . . . .
N6 N 1.0161(3) 0.50651(14) 0.82494(8) 0.0623(8) Uani 1 1 d . . . . .
N7 N 0.0371(2) 0.64920(12) 0.87249(8) 0.0515(7) Uani 1 1 d . . . . .
N8 N 0.0212(2) 0.75847(11) 0.81535(7) 0.0443(6) Uani 1 1 d . . . . .
N9 N 0.0829(3) 0.88151(14) 0.77309(9) 0.0727(11) Uani 1 1 d . . . . .
O1 O 0.6273(2) 0.33038(9) 1.02332(6) 0.0514(6) Uani 1 1 d . . . . .
O2 O 0.6718(2) 0.41522(9) 1.02378(6) 0.0554(6) Uani 1 1 d . . . . .
O3 O 0.54208(18) 0.58547(9) 0.87422(5) 0.0438(5) Uani 1 1 d . . . . .
O4 O 0.35656(19) 0.60521(9) 0.86313(6) 0.0481(6) Uani 1 1 d . . . . .
O5 O 0.44862(19) 0.70262(9) 0.90368(6) 0.0494(6) Uani 1 1 d . . . . .
O6 O 0.3378(2) 0.77450(10) 0.89443(6) 0.0619(7) Uani 1 1 d . . . . .
C1 C 0.6755(3) 0.68601(13) 0.94400(9) 0.0524(9) Uani 1 1 d . . . . .
H1 H 0.6271 0.7130 0.9358 0.063 Uiso 1 1 calc R U . . .
C2 C 0.7843(3) 0.69981(14) 0.95636(10) 0.0569(10) Uani 1 1 d . . . . .
H2 H 0.8085 0.7352 0.9566 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8561(3) 0.66076(14) 0.96826(10) 0.0589(10) Uani 1 1 d . . . . .
H3 H 0.9304 0.6689 0.9770 0.071 Uiso 1 1 calc R U . . .
C4 C 0.8169(3) 0.60871(14) 0.96721(9) 0.0533(9) Uani 1 1 d . . . . .
H4 H 0.8647 0.5814 0.9753 0.064 Uiso 1 1 calc R U . . .
C5 C 0.7062(3) 0.59737(12) 0.95414(8) 0.0369(7) Uani 1 1 d . . . . .
C6 C 0.6616(3) 0.54201(11) 0.95138(7) 0.0355(7) Uani 1 1 d . . . . .
C7 C 0.7353(3) 0.49843(12) 0.95531(8) 0.0409(7) Uani 1 1 d . . . . .
H7 H 0.8158 0.5037 0.9590 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6906(3) 0.44700(11) 0.95388(7) 0.0355(7) Uani 1 1 d . . . . .
C9 C 0.5699(3) 0.44166(12) 0.94894(8) 0.0395(7) Uani 1 1 d . . . . .
H9 H 0.5354 0.4080 0.9489 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5004(3) 0.48650(11) 0.94402(7) 0.0343(7) Uani 1 1 d . . . . .
C11 C 0.3724(3) 0.48206(12) 0.93618(8) 0.0394(7) Uani 1 1 d . . . . .
C12 C 0.3060(3) 0.43911(14) 0.94666(10) 0.0541(9) Uani 1 1 d . . . . .
H12 H 0.3401 0.4120 0.9594 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1876(3) 0.43708(17) 0.93789(12) 0.0713(12) Uani 1 1 d . . . . .
H13 H 0.1403 0.4090 0.9451 0.086 Uiso 1 1 calc R U . . .
C14 C 0.1409(4) 0.47672(18) 0.91857(11) 0.0728(12) Uani 1 1 d . . . . .
H14 H 0.0620 0.4755 0.9119 0.087 Uiso 1 1 calc R U . . .
C15 C 0.2122(3) 0.51865(15) 0.90909(10) 0.0567(9) Uani 1 1 d . . . . .
H15 H 0.1797 0.5456 0.8959 0.068 Uiso 1 1 calc R U . . .
C16 C 0.7713(3) 0.40076(11) 0.95607(8) 0.0363(7) Uani 1 1 d . . . . .
C17 C 0.8556(3) 0.39421(13) 0.93067(8) 0.0452(8) Uani 1 1 d . . . . .
H17 H 0.8594 0.4187 0.9131 0.054 Uiso 1 1 calc R U . . .
C18 C 0.9329(3) 0.35201(14) 0.93131(9) 0.0491(9) Uani 1 1 d . . . . .
H18 H 0.9884 0.3481 0.9142 0.059 Uiso 1 1 calc R U . . .
C19 C 0.9288(3) 0.31581(14) 0.95681(10) 0.0505(9) Uani 1 1 d . . . . .
H19 H 0.9828 0.2878 0.9574 0.061 Uiso 1 1 calc R U . . .
C20 C 0.8439(3) 0.32074(12) 0.98200(9) 0.0471(8) Uani 1 1 d . . . . .
H20 H 0.8402 0.2955 0.9991 0.056 Uiso 1 1 calc R U . . .
C21 C 0.7644(3) 0.36306(12) 0.98191(8) 0.0373(7) Uani 1 1 d . . . . .
C22 C 0.6807(3) 0.36985(13) 1.01111(8) 0.0405(7) Uani 1 1 d . . . . .
C23 C 0.4085(3) 0.35197(16) 0.88484(10) 0.0603(10) Uani 1 1 d . . . . .
H23 H 0.3268 0.3543 0.8875 0.072 Uiso 1 1 calc R U . . .
C24 C 0.4625(4) 0.30641(16) 0.89501(10) 0.0654(11) Uani 1 1 d . . . . .
H24 H 0.4191 0.2787 0.9044 0.079 Uiso 1 1 calc R U . . .
C25 C 0.5824(4) 0.30236(16) 0.89114(10) 0.0650(11) Uani 1 1 d . . . . .
H25 H 0.6222 0.2718 0.8980 0.078 Uiso 1 1 calc R U . . .
C26 C 0.6433(3) 0.34424(13) 0.87696(9) 0.0516(9) Uani 1 1 d . . . . .
H26 H 0.7247 0.3421 0.8737 0.062 Uiso 1 1 calc R U . . .
C27 C 0.5821(3) 0.38951(12) 0.86766(8) 0.0427(8) Uani 1 1 d . . . . .
C28 C 0.6441(3) 0.43505(12) 0.85152(8) 0.0399(7) Uani 1 1 d . . . . .
C29 C 0.5826(3) 0.47772(12) 0.83806(8) 0.0412(7) Uani 1 1 d . . . . .
H29 H 0.5010 0.4800 0.8408 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6430(3) 0.51706(12) 0.82048(8) 0.0415(7) Uani 1 1 d . . . . .
C31 C 0.7659(3) 0.51222(13) 0.81792(8) 0.0447(8) Uani 1 1 d . . . . .
H31 H 0.8097 0.5373 0.8060 0.054 Uiso 1 1 calc R U . . .
C32 C 0.8214(3) 0.46954(13) 0.83333(8) 0.0426(8) Uani 1 1 d . . . . .
C33 C 0.9532(3) 0.46324(15) 0.83262(8) 0.0497(9) Uani 1 1 d . . . . .
C34 C 1.0055(3) 0.41475(17) 0.84024(10) 0.0641(10) Uani 1 1 d . . . . .
H34 H 0.9587 0.3854 0.8454 0.077 Uiso 1 1 calc R U . . .
C35 C 1.1257(4) 0.4101(2) 0.84012(12) 0.0825(14) Uani 1 1 d . . . . .
H35 H 1.1619 0.3779 0.8454 0.099 Uiso 1 1 calc R U . . .
C36 C 1.1918(4) 0.4539(2) 0.83211(12) 0.0853(15) Uani 1 1 d . . . . .
H36 H 1.2740 0.4519 0.8316 0.102 Uiso 1 1 calc R U . . .
C37 C 1.1354(4) 0.5006(2) 0.82491(11) 0.0788(13) Uani 1 1 d . . . . .
H37 H 1.1815 0.5301 0.8197 0.095 Uiso 1 1 calc R U . . .
C38 C 0.5766(3) 0.55955(13) 0.80216(8) 0.0439(8) Uani 1 1 d . . . . .
C39 C 0.6010(4) 0.56610(16) 0.76807(9) 0.0667(11) Uani 1 1 d . . . . .
H39 H 0.6639 0.5475 0.7586 0.080 Uiso 1 1 calc R U . . .
C40 C 0.5344(5) 0.59946(19) 0.74795(11) 0.0928(16) Uani 1 1 d . . . . .
H40 H 0.5536 0.6038 0.7253 0.111 Uiso 1 1 calc R U . . .
C41 C 0.4400(5) 0.6261(2) 0.76146(11) 0.0942(17) Uani 1 1 d . . . . .
H41 H 0.3924 0.6473 0.7479 0.113 Uiso 1 1 calc R U . . .
C42 C 0.4160(4) 0.62129(16) 0.79541(10) 0.0658(11) Uani 1 1 d . . . . .
H42 H 0.3527 0.6401 0.8046 0.079 Uiso 1 1 calc R U . . .
C43 C 0.4838(3) 0.58910(13) 0.81621(8) 0.0439(8) Uani 1 1 d . . . . .
C44 C 0.4595(3) 0.59227(12) 0.85333(8) 0.0397(7) Uani 1 1 d . . . . .
C45 C -0.0378(3) 0.61409(15) 0.88620(10) 0.0591(10) Uani 1 1 d . . . . .
H45 H -0.0114 0.5939 0.9044 0.071 Uiso 1 1 calc R U . . .
C46 C -0.1517(3) 0.60607(16) 0.87500(11) 0.0637(11) Uani 1 1 d . . . . .
H46 H -0.2014 0.5818 0.8857 0.076 Uiso 1 1 calc R U . . .
C47 C -0.1898(3) 0.63457(16) 0.84792(11) 0.0642(11) Uani 1 1 d . . . . .
H47 H -0.2662 0.6300 0.8397 0.077 Uiso 1 1 calc R U . . .
C48 C -0.1145(3) 0.67011(15) 0.83296(10) 0.0584(10) Uani 1 1 d . . . . .
H48 H -0.1386 0.6893 0.8141 0.070 Uiso 1 1 calc R U . . .
C49 C -0.0015(3) 0.67728(13) 0.84611(9) 0.0453(8) Uani 1 1 d . . . . .
C50 C 0.0778(3) 0.71911(13) 0.83176(8) 0.0412(7) Uani 1 1 d . . . . .
C51 C 0.2002(3) 0.71797(13) 0.83545(8) 0.0409(7) Uani 1 1 d . . . . .
H51 H 0.2365 0.6903 0.8471 0.049 Uiso 1 1 calc R U . . .
C52 C 0.2673(3) 0.75855(12) 0.82154(8) 0.0404(7) Uani 1 1 d . . . . .
C53 C 0.2083(3) 0.79949(13) 0.80501(8) 0.0432(8) Uani 1 1 d . . . . .
H53 H 0.2506 0.8274 0.7954 0.052 Uiso 1 1 calc R U . . .
C54 C 0.0852(3) 0.79833(13) 0.80292(8) 0.0422(8) Uani 1 1 d . . . . .
C55 C 0.0197(3) 0.84263(14) 0.78635(8) 0.0464(8) Uani 1 1 d . . . . .
C56 C -0.1024(3) 0.84243(16) 0.78544(10) 0.0601(10) Uani 1 1 d . . . . .
H56 H -0.1449 0.8153 0.7958 0.072 Uiso 1 1 calc R U . . .
C57 C -0.1604(4) 0.88304(19) 0.76896(12) 0.0764(14) Uani 1 1 d . . . . .
H57 H -0.2426 0.8834 0.7677 0.092 Uiso 1 1 calc R U . . .
C58 C -0.0960(5) 0.9225(2) 0.75464(11) 0.0850(16) Uani 1 1 d . . . . .
H58 H -0.1329 0.9501 0.7431 0.102 Uiso 1 1 calc R U . . .
C59 C 0.0244(5) 0.9209(2) 0.75755(12) 0.0920(16) Uani 1 1 d . . . . .
H59 H 0.0681 0.9486 0.7482 0.110 Uiso 1 1 calc R U . . .
C60 C 0.3998(3) 0.75832(13) 0.82228(9) 0.0471(9) Uani 1 1 d . . . . .
C61 C 0.4590(3) 0.76903(18) 0.79252(11) 0.0733(13) Uani 1 1 d . . . . .
H61 H 0.4162 0.7763 0.7730 0.088 Uiso 1 1 calc R U . . .
C62 C 0.5824(4) 0.7691(2) 0.79163(14) 0.103(2) Uani 1 1 d . . . . .
H62 H 0.6218 0.7774 0.7717 0.124 Uiso 1 1 calc R U . . .
C63 C 0.6459(4) 0.7568(2) 0.82012(13) 0.102(2) Uani 1 1 d . . . . .
H63 H 0.7282 0.7565 0.8195 0.122 Uiso 1 1 calc R U . . .
C64 C 0.5878(3) 0.74513(17) 0.84939(12) 0.0716(13) Uani 1 1 d . . . . .
H64 H 0.6313 0.7362 0.8685 0.086 Uiso 1 1 calc R U . . .
C65 C 0.4651(3) 0.74638(13) 0.85122(9) 0.0454(8) Uani 1 1 d . . . . .
C66 C 0.4111(3) 0.74073(13) 0.88540(9) 0.0432(8) Uani 1 1 d . . . . .
O7 O 0.2160(2) 0.65230(10) 0.91966(6) 0.0522(6) Uani 1 1 d D . . . .
H7A H 0.168(3) 0.6519(14) 0.9030(7) 0.063 Uiso 1 1 d D U . . .
H7B H 0.202(3) 0.6811(10) 0.9297(9) 0.063 Uiso 1 1 d D U . . .
O8 O 0.7544(4) 0.24063(17) 0.04531(11) 0.1110(13) Uani 1 1 d D . . . .
H8B H 0.714(5) 0.231(2) 0.0629(10) 0.133 Uiso 1 1 d D U . . .
H8A H 0.734(6) 0.2086(13) 0.0381(16) 0.133 Uiso 1 1 d D U . . .
O9 O 0.4308(6) 0.3276(3) 0.97644(16) 0.118(2) Uani 0.6 1 d . . P . .
O9' O 0.4914(7) 0.2752(4) 0.9764(2) 0.099(3) Uani 0.4 1 d . . P . .
O10 O 0.0601(6) 0.5416(4) 0.9834(2) 0.131(3) Uani 0.5 1 d . . P . .
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'
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
O5 Sm1 O4 80.84(8) . .
O5 Sm1 O3 88.22(8) . .
O4 Sm1 O3 52.95(7) . .
O5 Sm1 O7 76.56(8) . .
O4 Sm1 O7 74.38(8) . .
O3 Sm1 O7 126.94(8) . .
O5 Sm1 O2 128.06(8) . 5_667
O4 Sm1 O2 131.26(8) . 5_667
O3 Sm1 O2 142.80(7) . 5_667
O7 Sm1 O2 76.30(8) . 5_667
O5 Sm1 N3 152.89(8) . .
O4 Sm1 N3 73.90(8) . .
O3 Sm1 N3 84.41(8) . .
O7 Sm1 N3 87.17(8) . .
O2 Sm1 N3 66.56(8) 5_667 .
O5 Sm1 N2 138.96(8) . .
O4 Sm1 N2 113.78(7) . .
O3 Sm1 N2 74.17(7) . .
O7 Sm1 N2 143.15(8) . .
O2 Sm1 N2 72.16(7) 5_667 .
N3 Sm1 N2 63.14(8) . .
O5 Sm1 N1 77.83(8) . .
O4 Sm1 N1 126.42(8) . .
O3 Sm1 N1 77.70(8) . .
O7 Sm1 N1 143.29(8) . .
O2 Sm1 N1 99.98(8) 5_667 .
N3 Sm1 N1 125.48(8) . .
N2 Sm1 N1 62.48(8) . .
O5 Sm1 O1 78.56(8) . 5_667
O4 Sm1 O1 141.55(7) . 5_667
O3 Sm1 O1 156.05(7) . 5_667
O7 Sm1 O1 69.46(8) . 5_667
O2 Sm1 O1 50.59(7) 5_667 5_667
N3 Sm1 O1 116.05(8) . 5_667
N2 Sm1 O1 103.01(7) . 5_667
N1 Sm1 O1 80.02(8) . 5_667
O5 Sm1 C22 102.89(9) . 5_667
O4 Sm1 C22 139.88(8) . 5_667
O3 Sm1 C22 163.73(8) . 5_667
O7 Sm1 C22 68.00(8) . 5_667
O2 Sm1 C22 25.32(8) 5_667 5_667
N3 Sm1 C22 90.54(9) . 5_667
N2 Sm1 C22 89.75(8) . 5_667
N1 Sm1 C22 92.89(9) . 5_667
O1 Sm1 C22 25.62(8) 5_667 5_667
C5 N1 C1 117.2(3) . .
C5 N1 Sm1 121.8(2) . .
C1 N1 Sm1 120.9(2) . .
C10 N2 C6 118.1(2) . .
C10 N2 Sm1 120.11(18) . .
C6 N2 Sm1 120.75(18) . .
C15 N3 C11 118.0(3) . .
C15 N3 Sm1 118.3(2) . .
C11 N3 Sm1 119.0(2) . .
C23 N4 C27 116.6(3) . .
C32 N5 C28 118.0(3) . .
C33 N6 C37 116.1(4) . .
C49 N7 C45 117.4(3) . .
C54 N8 C50 118.3(3) . .
C55 N9 C59 117.6(4) . .
C22 O1 Sm1 90.53(19) . 5_667
C22 O2 Sm1 95.5(2) . 5_667
C44 O3 Sm1 93.01(18) . .
C44 O4 Sm1 92.92(18) . .
C66 O5 Sm1 147.1(2) . .
N1 C1 C2 124.0(3) . .
N1 C1 H1 118.0 . .
C2 C1 H1 118.0 . .
C3 C2 C1 118.6(3) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 119.8(3) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 121.6(3) . .
N1 C5 C6 116.5(3) . .
C4 C5 C6 121.9(3) . .
N2 C6 C7 121.5(3) . .
N2 C6 C5 116.6(3) . .
C7 C6 C5 121.9(3) . .
C6 C7 C8 120.8(3) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 117.0(3) . .
C9 C8 C16 122.7(3) . .
C7 C8 C16 120.2(3) . .
C8 C9 C10 119.9(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N2 C10 C9 122.6(3) . .
N2 C10 C11 116.1(3) . .
C9 C10 C11 121.3(3) . .
N3 C11 C12 122.3(3) . .
N3 C11 C10 115.9(3) . .
C12 C11 C10 121.8(3) . .
C11 C12 C13 118.7(4) . .
C11 C12 H12 120.7 . .
C13 C12 H12 120.7 . .
C14 C13 C12 119.3(4) . .
C14 C13 H13 120.4 . .
C12 C13 H13 120.4 . .
C13 C14 C15 119.1(4) . .
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
N3 C15 C14 122.7(4) . .
N3 C15 H15 118.7 . .
C14 C15 H15 118.7 . .
C17 C16 C21 119.2(3) . .
C17 C16 C8 118.1(3) . .
C21 C16 C8 122.7(3) . .
C18 C17 C16 120.7(3) . .
C18 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
C19 C18 C17 120.5(3) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.9(3) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C21 C20 C19 120.7(3) . .
C21 C20 H20 119.6 . .
C19 C20 H20 119.6 . .
C20 C21 C16 118.9(3) . .
C20 C21 C22 119.3(3) . .
C16 C21 C22 121.6(3) . .
O2 C22 O1 121.7(3) . .
O2 C22 C21 117.6(3) . .
O1 C22 C21 120.6(3) . .
O2 C22 Sm1 59.15(16) . 5_667
O1 C22 Sm1 63.85(17) . 5_667
C21 C22 Sm1 164.2(2) . 5_667
N4 C23 C24 124.7(4) . .
N4 C23 H23 117.7 . .
C24 C23 H23 117.7 . .
C23 C24 C25 118.3(4) . .
C23 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
C24 C25 C26 118.9(4) . .
C24 C25 H25 120.5 . .
C26 C25 H25 120.5 . .
C25 C26 C27 119.2(4) . .
C25 C26 H26 120.4 . .
C27 C26 H26 120.4 . .
N4 C27 C26 122.2(3) . .
N4 C27 C28 116.9(3) . .
C26 C27 C28 120.9(3) . .
N5 C28 C29 122.3(3) . .
N5 C28 C27 115.9(3) . .
C29 C28 C27 121.7(3) . .
C28 C29 C30 119.9(3) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C29 C30 C31 117.6(3) . .
C29 C30 C38 120.4(3) . .
C31 C30 C38 121.7(3) . .
C32 C31 C30 119.0(3) . .
C32 C31 H31 120.5 . .
C30 C31 H31 120.5 . .
N5 C32 C31 123.1(3) . .
N5 C32 C33 115.3(3) . .
C31 C32 C33 121.6(3) . .
N6 C33 C34 122.6(3) . .
N6 C33 C32 116.6(3) . .
C34 C33 C32 120.8(3) . .
C35 C34 C33 119.9(4) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C34 C35 C36 118.5(5) . .
C34 C35 H35 120.8 . .
C36 C35 H35 120.8 . .
C37 C36 C35 119.0(4) . .
C37 C36 H36 120.5 . .
C35 C36 H36 120.5 . .
N6 C37 C36 123.9(4) . .
N6 C37 H37 118.0 . .
C36 C37 H37 118.0 . .
C39 C38 C43 118.2(3) . .
C39 C38 C30 117.3(3) . .
C43 C38 C30 124.1(3) . .
C40 C39 C38 121.8(4) . .
C40 C39 H39 119.1 . .
C38 C39 H39 119.1 . .
C41 C40 C39 119.6(4) . .
C41 C40 H40 120.2 . .
C39 C40 H40 120.2 . .
C40 C41 C42 119.6(4) . .
C40 C41 H41 120.2 . .
C42 C41 H41 120.2 . .
C41 C42 C43 121.6(4) . .
C41 C42 H42 119.2 . .
C43 C42 H42 119.2 . .
C42 C43 C38 119.0(3) . .
C42 C43 C44 116.9(3) . .
C38 C43 C44 123.8(3) . .
O3 C44 O4 120.8(3) . .
O3 C44 C43 120.2(3) . .
O4 C44 C43 118.9(3) . .
N7 C45 C46 123.9(4) . .
N7 C45 H45 118.1 . .
C46 C45 H45 118.1 . .
C47 C46 C45 118.2(4) . .
C47 C46 H46 120.9 . .
C45 C46 H46 120.9 . .
C46 C47 C48 119.3(4) . .
C46 C47 H47 120.4 . .
C48 C47 H47 120.4 . .
C47 C48 C49 119.5(4) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
N7 C49 C48 121.7(3) . .
N7 C49 C50 118.3(3) . .
C48 C49 C50 119.9(3) . .
N8 C50 C51 122.6(3) . .
N8 C50 C49 114.6(3) . .
C51 C50 C49 122.8(3) . .
C52 C51 C50 119.2(3) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C51 C52 C53 118.0(3) . .
C51 C52 C60 122.5(3) . .
C53 C52 C60 119.4(3) . .
C52 C53 C54 119.4(3) . .
C52 C53 H53 120.3 . .
C54 C53 H53 120.3 . .
N8 C54 C53 122.4(3) . .
N8 C54 C55 117.1(3) . .
C53 C54 C55 120.4(3) . .
N9 C55 C56 122.2(3) . .
N9 C55 C54 117.4(3) . .
C56 C55 C54 120.4(4) . .
C57 C56 C55 119.0(4) . .
C57 C56 H56 120.5 . .
C55 C56 H56 120.5 . .
C58 C57 C56 119.0(4) . .
C58 C57 H57 120.5 . .
C56 C57 H57 120.5 . .
C57 C58 C59 118.6(4) . .
C57 C58 H58 120.7 . .
C59 C58 H58 120.7 . .
N9 C59 C58 123.5(5) . .
N9 C59 H59 118.2 . .
C58 C59 H59 118.2 . .
C61 C60 C65 119.2(3) . .
C61 C60 C52 117.7(3) . .
C65 C60 C52 123.0(3) . .
C60 C61 C62 120.3(4) . .
C60 C61 H61 119.9 . .
C62 C61 H61 119.9 . .
C63 C62 C61 120.1(4) . .
C63 C62 H62 120.0 . .
C61 C62 H62 120.0 . .
C64 C63 C62 119.8(4) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
C63 C64 C65 121.3(4) . .
C63 C64 H64 119.4 . .
C65 C64 H64 119.4 . .
C64 C65 C60 119.3(3) . .
C64 C65 C66 116.9(3) . .
C60 C65 C66 123.4(3) . .
O6 C66 O5 124.9(3) . .
O6 C66 C65 118.1(3) . .
O5 C66 C65 116.9(3) . .
Sm1 O7 H7A 128(3) . .
Sm1 O7 H7B 118(3) . .
H7A O7 H7B 105(4) . .
H8B O8 H8A 82(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O5 2.326(2) .
Sm1 O4 2.464(2) .
Sm1 O3 2.466(2) .
Sm1 O7 2.487(2) .
Sm1 O2 2.508(2) 5_667
Sm1 N3 2.583(3) .
Sm1 N2 2.602(2) .
Sm1 N1 2.606(3) .
Sm1 O1 2.610(2) 5_667
Sm1 C22 2.907(3) 5_667
N1 C5 1.337(4) .
N1 C1 1.343(4) .
N2 C10 1.344(4) .
N2 C6 1.351(4) .
N3 C15 1.335(4) .
N3 C11 1.345(4) .
N4 C23 1.336(5) .
N4 C27 1.343(4) .
N5 C32 1.338(4) .
N5 C28 1.344(4) .
N6 C33 1.333(5) .
N6 C37 1.355(5) .
N7 C49 1.335(4) .
N7 C45 1.338(4) .
N8 C54 1.329(4) .
N8 C50 1.345(4) .
N9 C55 1.319(5) .
N9 C59 1.340(5) .
O1 C22 1.257(4) .
O1 Sm1 2.610(2) 5_667
O2 C22 1.249(4) .
O2 Sm1 2.508(2) 5_667
O3 C44 1.260(4) .
O4 C44 1.268(4) .
O5 C66 1.273(4) .
O6 C66 1.238(4) .
C1 C2 1.367(5) .
C1 H1 0.9300 .
C2 C3 1.358(5) .
C2 H2 0.9300 .
C3 C4 1.380(5) .
C3 H3 0.9300 .
C4 C5 1.383(4) .
C4 H4 0.9300 .
C5 C6 1.483(4) .
C6 C7 1.384(4) .
C7 C8 1.388(4) .
C7 H7 0.9300 .
C8 C9 1.384(4) .
C8 C16 1.479(4) .
C9 C10 1.386(4) .
C9 H9 0.9300 .
C10 C11 1.483(4) .
C11 C12 1.378(4) .
C12 C13 1.383(5) .
C12 H12 0.9300 .
C13 C14 1.362(6) .
C13 H13 0.9300 .
C14 C15 1.378(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 C17 1.396(4) .
C16 C21 1.398(4) .
C17 C18 1.373(5) .
C17 H17 0.9300 .
C18 C19 1.361(5) .
C18 H18 0.9300 .
C19 C20 1.391(5) .
C19 H19 0.9300 .
C20 C21 1.391(4) .
C20 H20 0.9300 .
C21 C22 1.505(4) .
C22 Sm1 2.907(3) 5_667
C23 C24 1.358(5) .
C23 H23 0.9300 .
C24 C25 1.366(5) .
C24 H24 0.9300 .
C25 C26 1.377(5) .
C25 H25 0.9300 .
C26 C27 1.381(4) .
C26 H26 0.9300 .
C27 C28 1.486(4) .
C28 C29 1.384(4) .
C29 C30 1.388(4) .
C29 H29 0.9300 .
C30 C31 1.397(5) .
C30 C38 1.493(4) .
C31 C32 1.384(4) .
C31 H31 0.9300 .
C32 C33 1.498(5) .
C33 C34 1.387(5) .
C34 C35 1.362(6) .
C34 H34 0.9300 .
C35 C36 1.367(7) .
C35 H35 0.9300 .
C36 C37 1.364(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 C39 1.390(5) .
C38 C43 1.400(4) .
C39 C40 1.380(6) .
C39 H39 0.9300 .
C40 C41 1.368(6) .
C40 H40 0.9300 .
C41 C42 1.379(6) .
C41 H41 0.9300 .
C42 C43 1.386(5) .
C42 H42 0.9300 .
C43 C44 1.500(4) .
C45 C46 1.376(5) .
C45 H45 0.9300 .
C46 C47 1.361(6) .
C46 H46 0.9300 .
C47 C48 1.369(5) .
C47 H47 0.9300 .
C48 C49 1.390(5) .
C48 H48 0.9300 .
C49 C50 1.493(5) .
C50 C51 1.390(4) .
C51 C52 1.385(4) .
C51 H51 0.9300 .
C52 C53 1.390(4) .
C52 C60 1.497(4) .
C53 C54 1.393(4) .
C53 H53 0.9300 .
C54 C55 1.489(4) .
C55 C56 1.379(5) .
C56 C57 1.377(5) .
C56 H56 0.9300 .
C57 C58 1.354(7) .
C57 H57 0.9300 .
C58 C59 1.365(7) .
C58 H58 0.9300 .
C59 H59 0.9300 .
C60 C61 1.383(5) .
C60 C65 1.397(5) .
C61 C62 1.395(5) .
C61 H61 0.9300 .
C62 C63 1.373(6) .
C62 H62 0.9300 .
C63 C64 1.366(6) .
C63 H63 0.9300 .
C64 C65 1.387(4) .
C64 H64 0.9300 .
C65 C66 1.494(5) .
O7 H7A 0.855(18) .
O7 H7B 0.842(18) .
O8 H8B 0.87(2) .
O8 H8A 0.88(2) .
O9 O9' 1.482(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O6 0.87(2) 1.80(3) 2.636(5) 161(6) 5_666
O7 H7B O8 0.842(18) 2.25(2) 3.045(5) 157(3) 5_666
O7 H7A N7 0.855(18) 1.91(2) 2.755(4) 168(4) .
C51 H51 O4 0.93 2.61 3.513(4) 164.1 .
C12 H12 O9 0.93 2.45 3.351(8) 162.8 .
C9 H9 O9 0.93 2.58 3.445(6) 154.3 .
C4 H4 O10 0.93 2.44 3.286(8) 150.7 1_655
C2 H2 O9' 0.93 2.59 3.260(9) 129.0 8_765
C1 H1 O5 0.93 2.40 3.050(4) 126.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 -1.5(5) . . . .
Sm1 N1 C1 C2 176.3(3) . . . .
N1 C1 C2 C3 0.3(6) . . . .
C1 C2 C3 C4 0.4(6) . . . .
C2 C3 C4 C5 0.1(6) . . . .
C1 N1 C5 C4 2.0(5) . . . .
Sm1 N1 C5 C4 -175.7(2) . . . .
C1 N1 C5 C6 -177.3(3) . . . .
Sm1 N1 C5 C6 5.0(4) . . . .
C3 C4 C5 N1 -1.4(5) . . . .
C3 C4 C5 C6 177.9(3) . . . .
C10 N2 C6 C7 4.2(4) . . . .
Sm1 N2 C6 C7 -163.9(2) . . . .
C10 N2 C6 C5 -176.1(3) . . . .
Sm1 N2 C6 C5 15.8(3) . . . .
N1 C5 C6 N2 -13.5(4) . . . .
C4 C5 C6 N2 167.2(3) . . . .
N1 C5 C6 C7 166.3(3) . . . .
C4 C5 C6 C7 -13.1(5) . . . .
N2 C6 C7 C8 -2.8(5) . . . .
C5 C6 C7 C8 177.5(3) . . . .
C6 C7 C8 C9 -1.0(4) . . . .
C6 C7 C8 C16 176.3(3) . . . .
C7 C8 C9 C10 3.1(4) . . . .
C16 C8 C9 C10 -174.1(3) . . . .
C6 N2 C10 C9 -2.0(4) . . . .
Sm1 N2 C10 C9 166.2(2) . . . .
C6 N2 C10 C11 -179.4(3) . . . .
Sm1 N2 C10 C11 -11.1(3) . . . .
C8 C9 C10 N2 -1.7(5) . . . .
C8 C9 C10 C11 175.5(3) . . . .
C15 N3 C11 C12 -2.3(5) . . . .
Sm1 N3 C11 C12 152.8(3) . . . .
C15 N3 C11 C10 177.1(3) . . . .
Sm1 N3 C11 C10 -27.8(3) . . . .
N2 C10 C11 N3 25.6(4) . . . .
C9 C10 C11 N3 -151.8(3) . . . .
N2 C10 C11 C12 -155.1(3) . . . .
C9 C10 C11 C12 27.5(5) . . . .
N3 C11 C12 C13 0.6(5) . . . .
C10 C11 C12 C13 -178.8(3) . . . .
C11 C12 C13 C14 1.5(6) . . . .
C12 C13 C14 C15 -1.9(7) . . . .
C11 N3 C15 C14 2.0(5) . . . .
Sm1 N3 C15 C14 -153.4(3) . . . .
C13 C14 C15 N3 0.1(7) . . . .
C9 C8 C16 C17 114.1(3) . . . .
C7 C8 C16 C17 -63.0(4) . . . .
C9 C8 C16 C21 -64.2(4) . . . .
C7 C8 C16 C21 118.7(3) . . . .
C21 C16 C17 C18 -1.5(5) . . . .
C8 C16 C17 C18 -179.9(3) . . . .
C16 C17 C18 C19 -0.1(5) . . . .
C17 C18 C19 C20 1.6(5) . . . .
C18 C19 C20 C21 -1.5(5) . . . .
C19 C20 C21 C16 -0.1(5) . . . .
C19 C20 C21 C22 -174.7(3) . . . .
C17 C16 C21 C20 1.6(4) . . . .
C8 C16 C21 C20 179.9(3) . . . .
C17 C16 C21 C22 176.1(3) . . . .
C8 C16 C21 C22 -5.6(4) . . . .
Sm1 O2 C22 O1 13.7(3) 5_667 . . .
Sm1 O2 C22 C21 -162.2(2) 5_667 . . .
Sm1 O1 C22 O2 -13.1(3) 5_667 . . .
Sm1 O1 C22 C21 162.7(3) 5_667 . . .
C20 C21 C22 O2 132.3(3) . . . .
C16 C21 C22 O2 -42.1(4) . . . .
C20 C21 C22 O1 -43.7(4) . . . .
C16 C21 C22 O1 141.9(3) . . . .
C20 C21 C22 Sm1 58.3(9) . . . 5_667
C16 C21 C22 Sm1 -116.1(8) . . . 5_667
C27 N4 C23 C24 0.1(6) . . . .
N4 C23 C24 C25 -0.3(6) . . . .
C23 C24 C25 C26 -0.4(6) . . . .
C24 C25 C26 C27 1.2(6) . . . .
C23 N4 C27 C26 0.7(5) . . . .
C23 N4 C27 C28 177.9(3) . . . .
C25 C26 C27 N4 -1.4(5) . . . .
C25 C26 C27 C28 -178.5(3) . . . .
C32 N5 C28 C29 -1.2(4) . . . .
C32 N5 C28 C27 175.9(3) . . . .
N4 C27 C28 N5 177.1(3) . . . .
C26 C27 C28 N5 -5.7(4) . . . .
N4 C27 C28 C29 -5.8(5) . . . .
C26 C27 C28 C29 171.4(3) . . . .
N5 C28 C29 C30 2.9(5) . . . .
C27 C28 C29 C30 -174.1(3) . . . .
C28 C29 C30 C31 -1.6(5) . . . .
C28 C29 C30 C38 172.3(3) . . . .
C29 C30 C31 C32 -1.1(5) . . . .
C38 C30 C31 C32 -174.9(3) . . . .
C28 N5 C32 C31 -1.8(5) . . . .
C28 N5 C32 C33 178.8(3) . . . .
C30 C31 C32 N5 2.9(5) . . . .
C30 C31 C32 C33 -177.6(3) . . . .
C37 N6 C33 C34 0.1(5) . . . .
C37 N6 C33 C32 179.0(3) . . . .
N5 C32 C33 N6 -162.8(3) . . . .
C31 C32 C33 N6 17.8(5) . . . .
N5 C32 C33 C34 16.1(5) . . . .
C31 C32 C33 C34 -163.4(3) . . . .
N6 C33 C34 C35 0.1(6) . . . .
C32 C33 C34 C35 -178.6(4) . . . .
C33 C34 C35 C36 -0.6(6) . . . .
C34 C35 C36 C37 0.7(7) . . . .
C33 N6 C37 C36 0.1(6) . . . .
C35 C36 C37 N6 -0.5(7) . . . .
C29 C30 C38 C39 -124.9(4) . . . .
C31 C30 C38 C39 48.7(5) . . . .
C29 C30 C38 C43 48.3(5) . . . .
C31 C30 C38 C43 -138.1(3) . . . .
C43 C38 C39 C40 -1.9(6) . . . .
C30 C38 C39 C40 171.7(4) . . . .
C38 C39 C40 C41 -1.5(8) . . . .
C39 C40 C41 C42 3.1(8) . . . .
C40 C41 C42 C43 -1.4(8) . . . .
C41 C42 C43 C38 -2.0(6) . . . .
C41 C42 C43 C44 172.4(4) . . . .
C39 C38 C43 C42 3.5(5) . . . .
C30 C38 C43 C42 -169.6(3) . . . .
C39 C38 C43 C44 -170.5(3) . . . .
C30 C38 C43 C44 16.4(5) . . . .
Sm1 O3 C44 O4 -5.8(3) . . . .
Sm1 O3 C44 C43 169.6(3) . . . .
Sm1 O4 C44 O3 5.8(3) . . . .
Sm1 O4 C44 C43 -169.7(3) . . . .
C42 C43 C44 O3 -147.9(3) . . . .
C38 C43 C44 O3 26.3(5) . . . .
C42 C43 C44 O4 27.7(5) . . . .
C38 C43 C44 O4 -158.2(3) . . . .
C49 N7 C45 C46 -1.0(5) . . . .
N7 C45 C46 C47 1.6(6) . . . .
C45 C46 C47 C48 -0.3(6) . . . .
C46 C47 C48 C49 -1.4(6) . . . .
C45 N7 C49 C48 -0.8(5) . . . .
C45 N7 C49 C50 176.2(3) . . . .
C47 C48 C49 N7 2.0(5) . . . .
C47 C48 C49 C50 -175.0(3) . . . .
C54 N8 C50 C51 -1.6(5) . . . .
C54 N8 C50 C49 177.5(3) . . . .
N7 C49 C50 N8 -155.0(3) . . . .
C48 C49 C50 N8 22.1(4) . . . .
N7 C49 C50 C51 24.1(5) . . . .
C48 C49 C50 C51 -158.8(3) . . . .
N8 C50 C51 C52 -0.6(5) . . . .
C49 C50 C51 C52 -179.6(3) . . . .
C50 C51 C52 C53 1.4(5) . . . .
C50 C51 C52 C60 -175.6(3) . . . .
C51 C52 C53 C54 -0.2(5) . . . .
C60 C52 C53 C54 176.9(3) . . . .
C50 N8 C54 C53 2.9(5) . . . .
C50 N8 C54 C55 -177.1(3) . . . .
C52 C53 C54 N8 -2.0(5) . . . .
C52 C53 C54 C55 178.0(3) . . . .
C59 N9 C55 C56 -1.9(6) . . . .
C59 N9 C55 C54 178.6(4) . . . .
N8 C54 C55 N9 -178.0(3) . . . .
C53 C54 C55 N9 2.0(5) . . . .
N8 C54 C55 C56 2.5(5) . . . .
C53 C54 C55 C56 -177.5(3) . . . .
N9 C55 C56 C57 2.7(6) . . . .
C54 C55 C56 C57 -177.9(3) . . . .
C55 C56 C57 C58 -1.2(6) . . . .
C56 C57 C58 C59 -1.0(7) . . . .
C55 N9 C59 C58 -0.4(7) . . . .
C57 C58 C59 N9 1.9(8) . . . .
C51 C52 C60 C61 131.8(4) . . . .
C53 C52 C60 C61 -45.1(5) . . . .
C51 C52 C60 C65 -46.3(5) . . . .
C53 C52 C60 C65 136.8(3) . . . .
C65 C60 C61 C62 -1.4(7) . . . .
C52 C60 C61 C62 -179.6(4) . . . .
C60 C61 C62 C63 2.0(9) . . . .
C61 C62 C63 C64 -0.6(9) . . . .
C62 C63 C64 C65 -1.3(8) . . . .
C63 C64 C65 C60 1.9(7) . . . .
C63 C64 C65 C66 -171.4(4) . . . .
C61 C60 C65 C64 -0.5(6) . . . .
C52 C60 C65 C64 177.6(4) . . . .
C61 C60 C65 C66 172.3(4) . . . .
C52 C60 C65 C66 -9.6(5) . . . .
Sm1 O5 C66 O6 87.4(5) . . . .
Sm1 O5 C66 C65 -96.0(4) . . . .
C64 C65 C66 O6 128.1(4) . . . .
C60 C65 C66 O6 -44.9(5) . . . .
C64 C65 C66 O5 -48.7(5) . . . .
C60 C65 C66 O5 138.3(3) . . . .
