#------------------------------------------------------------------------------
#$Date: 2024-09-24 11:55:37 +0300 (Tue, 24 Sep 2024) $
#$Revision: 294865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714305.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_7714305
loop_
_publ_author_name
'Kuang, Xiao-Man'
'Li, You-Hong'
'Yang, Meng'
'Dong, Wen'
'Leng, Ji-Dong'
_publ_section_title
;
 LnIII/MnII-LnIII complexes derived from salicylic azo dye ligand:
 synthesis, structures, magnetic and fluorescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02876C
_journal_year                    2023
_chemical_formula_moiety         'C30 H28 N15 O11 Tb, 5.5(H2O)'
_chemical_formula_sum            'C30 H39 N15 O16.5 Tb'
_chemical_formula_weight         1032.69
_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   mixed
_audit_creation_date             2019-08-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.863(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.5550(4)
_cell_length_b                   24.2497(5)
_cell_length_c                   20.6085(5)
_cell_measurement_reflns_used    20700
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      30.9320
_cell_measurement_theta_min      2.2160
_cell_volume                     9106.7(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.775
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -38.00  23.00   0.50   10.00    --   -7.10 -92.00 113.00  122
  2  ω    -21.00  39.00   0.50   10.00    --    4.91 -99.00  60.00  120
  3  ω    -20.00  26.00   0.50   10.00    --   -7.10 -99.00   0.00   92
  4  ω    -31.00  35.00   0.50   10.00    --   -7.10  92.00-133.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0160432000
_diffrn_orient_matrix_UB_12      0.0264858000
_diffrn_orient_matrix_UB_13      -0.0007271000
_diffrn_orient_matrix_UB_21      0.0041342000
_diffrn_orient_matrix_UB_22      -0.0045861000
_diffrn_orient_matrix_UB_23      -0.0330932000
_diffrn_orient_matrix_UB_31      -0.0352265000
_diffrn_orient_matrix_UB_32      0.0115075000
_diffrn_orient_matrix_UB_33      -0.0115663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.775
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            72262
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.775
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.928
_diffrn_reflns_theta_min         2.158
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.634
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_description       plate
_exptl_crystal_F_000             4168
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.299
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         22350
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0513P)²+43.1879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1506
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15374
_reflns_number_total             28828
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02876c2.cif
_cod_data_source_block           Tb
_cod_depositor_comments
;

2024-09-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C60 H78 N30 O33 Tb2'
_cod_original_formula_weight         2065.38
_cod_original_formula_moiety         '2(C30 H28 N15 O11 Tb), 11(H2O)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7714305
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O Tb'
_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.
;
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H12A-H11B
 1.82 with sigma of 0.01
 H25B-H27A
 1.82 with sigma of 0.01
 H27A-H25B
 1.9 with sigma of 0.01
 H21A-H30A
 1.9 with sigma of 0.01
3.a Free rotating group:
 O15(H15A,H15B), O33(H33A,H33B), O29(H29D,H29E), O12(H12A,H12B), O27(H27A,
 H27B), O31(H31A,H31B), O30(H30A,H30B), O13(H13A,H13B), O32(H32A,H32B),
 O28(H28A,H28B), O14(H14A,H14B)
3.b Rotating group:
 O11(H11A,H11B), O10(H10A,H10B), O26(H26B,H26C), O25(H25A,H25B)
3.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C10(H10), C26(H26), C14(H14), C17(H17), C30(H30), N1(H1), C24(H24),
 N6(H6), N11(H11), C11(H11C), C1(H1A), C21(H21), C4(H4), C6(H6A), N18(H18),
 C44(H44), C46(H46), C50(H50), C31(H31), C40(H40), C60(H60), N26(H26A),
 C41(H41), N21(H21A), C51(H51), C56(H56), C36(H36), C34(H34), C54(H54)
3.d Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C59(H59A,H59B,
 H59C), C39(H39A,H39B,H39C), C49(H49A,H49B,H49C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 94.880
_oxdiff_exptl_absorpt_empirical_full_min 0.325
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
Tb1 Tb 0.01141(2) 0.16668(2) 0.29452(2) 0.03359(8) Uani 1 1 d . . . . .
C20 C 0.2626(3) 0.3010(2) 0.3848(3) 0.0350(12) Uani 1 1 d . . . . .
H20 H 0.2805 0.3369 0.3900 0.042 Uiso 1 1 calc R . . . .
O9 O 0.2217(2) 0.17163(15) 0.2015(2) 0.0360(9) Uani 1 1 d . . . . .
O5 O 0.1229(2) 0.11926(15) 0.3410(2) 0.0384(9) Uani 1 1 d . . . . .
O8 O -0.02371(18) 0.25575(14) 0.2412(2) 0.0338(8) Uani 1 1 d . . . . .
O3 O -0.1579(2) 0.27253(16) 0.3947(2) 0.0415(10) Uani 1 1 d . . . . .
O7 O 0.08620(19) 0.18364(14) 0.22009(19) 0.0318(8) Uani 1 1 d . . . . .
N9 N 0.4118(3) 0.3107(2) 0.4176(2) 0.0383(11) Uani 1 1 d . . . . .
C10 C -0.2355(3) 0.1983(2) 0.4216(3) 0.0382(13) Uani 1 1 d . . . . .
H10 H -0.2707 0.2227 0.4313 0.046 Uiso 1 1 calc R . . . .
O4 O 0.08910(19) 0.23021(16) 0.35344(19) 0.0355(9) Uani 1 1 d . . . . .
O6 O 0.1365(2) 0.33156(16) 0.3639(2) 0.0410(9) Uani 1 1 d . . . . .
C26 C 0.0169(3) 0.2901(2) 0.2220(3) 0.0306(11) Uani 1 1 d . . . . .
H26 H -0.0019 0.3256 0.2150 0.037 Uiso 1 1 calc R . . . .
N10 N 0.3890(2) 0.2613(2) 0.4086(2) 0.0345(10) Uani 1 1 d . . . . .
C29 C 0.3003(3) 0.1648(2) 0.2165(3) 0.0384(13) Uani 1 1 d . . . . .
H29A H 0.3216 0.1819 0.1826 0.058 Uiso 1 1 calc GR . . . .
H29B H 0.3120 0.1262 0.2187 0.058 Uiso 1 1 calc GR . . . .
H29C H 0.3195 0.1818 0.2582 0.058 Uiso 1 1 calc GR . . . .
C14 C 0.2861(3) 0.2032(2) 0.3806(3) 0.0330(12) Uani 1 1 d . . . . .
H14 H 0.3186 0.1737 0.3835 0.040 Uiso 1 1 calc R . . . .
N15 N 0.2367(2) 0.37301(19) 0.1791(2) 0.0352(10) Uani 1 1 d . . . . .
N14 N 0.3028(2) 0.36695(19) 0.1721(2) 0.0350(10) Uani 1 1 d . . . . .
C16 C 0.1592(3) 0.2369(2) 0.3627(3) 0.0325(12) Uani 1 1 d . . . . .
N8 N 0.5348(2) 0.2696(2) 0.4510(2) 0.0372(11) Uani 1 1 d . . . . .
O2 O -0.0210(2) 0.09310(18) 0.3600(3) 0.0662(16) Uani 1 1 d . . . . .
C15 C 0.2103(3) 0.1931(2) 0.3654(3) 0.0324(12) Uani 1 1 d . . . . .
O1 O -0.0644(2) 0.20204(17) 0.3630(2) 0.0488(11) Uani 1 1 d . . . . .
C28 C 0.1953(3) 0.2245(2) 0.1997(3) 0.0294(11) Uani 1 1 d . . . . .
C17 C 0.1871(3) 0.1367(2) 0.3564(3) 0.0356(13) Uani 1 1 d . . . . .
H17 H 0.2240 0.1103 0.3626 0.043 Uiso 1 1 calc R . . . .
N5 N -0.3081(3) 0.1169(2) 0.4455(3) 0.0430(12) Uani 1 1 d . . . . .
C18 C 0.1886(3) 0.2916(2) 0.3710(3) 0.0347(12) Uani 1 1 d . . . . .
C30 C 0.2343(3) 0.2706(2) 0.1905(3) 0.0321(12) Uani 1 1 d . . . . .
H30 H 0.2827 0.2674 0.1851 0.038 Uiso 1 1 calc R . . . .
N4 N -0.3579(3) 0.1511(2) 0.4527(3) 0.0398(11) Uani 1 1 d . . . . .
C25 C 0.0892(3) 0.2816(2) 0.2095(3) 0.0288(11) Uani 1 1 d . . . . .
C27 C 0.1206(3) 0.2277(2) 0.2106(2) 0.0270(10) Uani 1 1 d . . . . .
C23 C 0.2015(3) 0.3228(2) 0.1893(3) 0.0303(11) Uani 1 1 d . . . . .
N3 N -0.4328(3) 0.0725(2) 0.4831(3) 0.0539(15) Uani 1 1 d . . . . .
C7 C -0.1192(3) 0.1815(2) 0.3844(3) 0.0398(14) Uani 1 1 d . . . . .
O11 O 0.0118(2) 0.08480(17) 0.2298(3) 0.0606(14) Uani 1 1 d . . . . .
H11A H -0.0010 0.0563 0.2508 0.091 Uiso 1 1 d GR . . . .
H11B H 0.0563 0.0769 0.2251 0.091 Uiso 1 1 d DGR . . . .
N1 N -0.4804(3) 0.15590(19) 0.4674(3) 0.0395(12) Uani 1 1 d . . . . .
H1 H -0.4838 0.1906 0.4585 0.047 Uiso 1 1 calc R . . . .
C12 C 0.4885(3) 0.3130(2) 0.4346(3) 0.0374(13) Uani 1 1 d . . . . .
C3 C -0.2456(3) 0.1409(2) 0.4275(3) 0.0396(13) Uani 1 1 d . . . . .
N2 N -0.5351(3) 0.1241(2) 0.4832(3) 0.0496(14) Uani 1 1 d . . . . .
C24 C 0.1304(3) 0.3280(2) 0.1976(3) 0.0318(11) Uani 1 1 d . . . . .
H24 H 0.1089 0.3628 0.1952 0.038 Uiso 1 1 calc R . . . .
N13 N 0.3015(3) 0.4679(2) 0.1532(3) 0.0470(13) Uani 1 1 d . . . . .
C13 C 0.3128(3) 0.2551(3) 0.3912(3) 0.0350(12) Uani 1 1 d . . . . .
N6 N 0.5218(3) 0.3609(2) 0.4358(3) 0.0584(16) Uani 1 1 d . . . . .
H6 H 0.5025 0.3928 0.4269 0.070 Uiso 1 1 calc R . . . .
N11 N 0.4051(3) 0.4186(2) 0.1558(3) 0.0503(14) Uani 1 1 d . . . . .
H11 H 0.4354 0.3914 0.1586 0.060 Uiso 1 1 calc R . . . .
C8 C -0.1739(3) 0.2182(2) 0.4017(3) 0.0347(12) Uani 1 1 d . . . . .
C11 C 0.5997(3) 0.2940(3) 0.4631(3) 0.0461(15) Uani 1 1 d . . . . .
H11C H 0.6440 0.2755 0.4760 0.055 Uiso 1 1 calc R . . . .
C2 C -0.4209(3) 0.1250(2) 0.4678(3) 0.0397(14) Uani 1 1 d . . . . .
C9 C -0.2091(3) 0.3121(2) 0.4094(4) 0.0450(15) Uani 1 1 d . . . . .
H9A H -0.2557 0.3065 0.3807 0.068 Uiso 1 1 calc GR . . . .
H9B H -0.1916 0.3486 0.4028 0.068 Uiso 1 1 calc GR . . . .
H9C H -0.2147 0.3080 0.4545 0.068 Uiso 1 1 calc GR . . . .
C22 C 0.3354(3) 0.4180(2) 0.1608(3) 0.0372(13) Uani 1 1 d . . . . .
C1 C -0.5039(4) 0.0754(3) 0.4921(4) 0.059(2) Uani 1 1 d . . . . .
H1A H -0.5286 0.0447 0.5039 0.071 Uiso 1 1 calc R . . . .
C19 C 0.1608(4) 0.3876(3) 0.3631(4) 0.0514(17) Uani 1 1 d . . . . .
H19A H 0.1877 0.3924 0.3280 0.077 Uiso 1 1 calc GR . . . .
H19B H 0.1920 0.3962 0.4046 0.077 Uiso 1 1 calc GR . . . .
H19C H 0.1191 0.4118 0.3562 0.077 Uiso 1 1 calc GR . . . .
N7 N 0.5939(3) 0.3480(2) 0.4546(3) 0.0603(16) Uani 1 1 d . . . . .
N12 N 0.4170(3) 0.4724(3) 0.1450(3) 0.0595(17) Uani 1 1 d . . . . .
C21 C 0.3560(4) 0.5005(3) 0.1439(4) 0.0573(19) Uani 1 1 d . . . . .
H21 H 0.3517 0.5384 0.1374 0.069 Uiso 1 1 calc R . . . .
O10 O -0.1081(2) 0.15513(18) 0.2310(3) 0.0614(14) Uani 1 1 d . . . . .
H10A H -0.1141 0.1214 0.2196 0.092 Uiso 1 1 d GR . . . .
H10B H -0.1115 0.1725 0.1945 0.092 Uiso 1 1 d GR . . . .
C5 C -0.1298(3) 0.1245(2) 0.3937(4) 0.0452(16) Uani 1 1 d . . . . .
C4 C -0.1926(3) 0.1053(3) 0.4156(4) 0.0490(16) Uani 1 1 d . . . . .
H4 H -0.1982 0.0677 0.4221 0.059 Uiso 1 1 calc R . . . .
C6 C -0.0761(4) 0.0850(3) 0.3845(4) 0.064(2) Uani 1 1 d . . . . .
H6A H -0.0830 0.0492 0.3984 0.077 Uiso 1 1 calc R . . . .
Tb2 Tb 0.26794(2) 0.80415(2) 0.31669(2) 0.04453(10) Uani 1 1 d . . . . .
N23 N 0.7894(2) 0.69494(19) 0.4637(2) 0.0330(10) Uani 1 1 d . . . . .
O24 O 0.4753(2) 0.7996(2) 0.2208(3) 0.0594(13) Uani 1 1 d . . . . .
O19 O 0.34481(19) 0.73920(16) 0.3747(2) 0.0355(9) Uani 1 1 d . . . . .
O20 O 0.3814(2) 0.84904(17) 0.3646(2) 0.0417(10) Uani 1 1 d . . . . .
O22 O 0.3414(2) 0.7865(2) 0.2422(2) 0.0560(13) Uani 1 1 d . . . . .
O21 O 0.3887(2) 0.63710(17) 0.3856(3) 0.0509(12) Uani 1 1 d . . . . .
N18 N -0.2287(2) 0.81075(19) 0.4730(2) 0.0327(10) Uani 1 1 d . . . . .
H18 H -0.2329 0.7758 0.4664 0.039 Uiso 1 1 calc R . . . .
O16 O 0.1954(2) 0.76848(18) 0.3868(2) 0.0466(11) Uani 1 1 d . . . . .
N25 N 0.6432(2) 0.70340(18) 0.4298(2) 0.0303(9) Uani 1 1 d . . . . .
C44 C 0.5426(3) 0.7628(2) 0.4024(2) 0.0274(11) Uani 1 1 d . . . . .
H44 H 0.5765 0.7914 0.4054 0.033 Uiso 1 1 calc R . . . .
O18 O 0.1027(2) 0.69701(18) 0.4191(2) 0.0445(10) Uani 1 1 d . . . . .
C46 C 0.4451(3) 0.8310(2) 0.3771(3) 0.0357(12) Uani 1 1 d . . . . .
H46 H 0.4826 0.8568 0.3804 0.043 Uiso 1 1 calc R . . . .
C50 C 0.5169(3) 0.6651(2) 0.4072(3) 0.0351(12) Uani 1 1 d . . . . .
H50 H 0.5337 0.6291 0.4136 0.042 Uiso 1 1 calc R . . . .
C31 C -0.2509(3) 0.8968(2) 0.4902(2) 0.0253(10) Uani 1 1 d . . . . .
H31 H -0.2766 0.9285 0.4973 0.030 Uiso 1 1 calc R . . . .
N24 N 0.6660(2) 0.65390(19) 0.4384(2) 0.0331(10) Uani 1 1 d . . . . .
N17 N -0.2805(3) 0.8467(3) 0.4814(3) 0.0554(14) Uani 1 1 d . . . . .
N19 N -0.1024(2) 0.8168(2) 0.4684(2) 0.0358(11) Uani 1 1 d . . . . .
O17 O 0.2367(2) 0.8793(2) 0.3822(3) 0.0574(13) Uani 1 1 d . . . . .
N16 N -0.1783(3) 0.8956(2) 0.4875(2) 0.0394(11) Uani 1 1 d . . . . .
C47 C 0.4144(3) 0.7314(2) 0.3841(3) 0.0302(11) Uani 1 1 d . . . . .
C43 C 0.5672(3) 0.7093(2) 0.4129(3) 0.0286(11) Uani 1 1 d . . . . .
C40 C 0.0233(3) 0.7704(2) 0.4440(3) 0.0367(13) Uani 1 1 d . . . . .
H40 H -0.0116 0.7458 0.4537 0.044 Uiso 1 1 calc R . . . .
C38 C 0.0851(3) 0.7512(2) 0.4252(3) 0.0372(13) Uani 1 1 d . . . . .
C42 C 0.7429(3) 0.6517(2) 0.4532(3) 0.0326(12) Uani 1 1 d . . . . .
C33 C 0.0120(3) 0.8278(2) 0.4491(3) 0.0381(13) Uani 1 1 d . . . . .
O23 O 0.2332(2) 0.7137(2) 0.2645(2) 0.0583(13) Uani 1 1 d . . . . .
C48 C 0.4426(3) 0.6758(2) 0.3921(3) 0.0338(12) Uani 1 1 d . . . . .
C58 C 0.4504(3) 0.7466(4) 0.2186(3) 0.0555(19) Uani 1 1 d . . . . .
C60 C 0.4892(3) 0.7018(3) 0.2063(3) 0.0556(19) Uani 1 1 d . . . . .
H60 H 0.5364 0.7058 0.1977 0.067 Uiso 1 1 calc R . . . .
C45 C 0.4666(3) 0.7749(2) 0.3871(3) 0.0279(11) Uani 1 1 d . . . . .
N26 N 0.6642(4) 0.5605(3) 0.1732(3) 0.0680(19) Uani 1 1 d . . . . .
H26A H 0.6933 0.5882 0.1818 0.082 Uiso 1 1 calc R . . . .
O26 O 0.1487(2) 0.8159(2) 0.2540(3) 0.0660(15) Uani 1 1 d . . . . .
H26B H 0.1293 0.8463 0.2650 0.099 Uiso 1 1 d GR . . . .
H26C H 0.1198 0.7906 0.2645 0.099 Uiso 1 1 d GR . . . .
N20 N -0.0528(3) 0.8516(2) 0.4629(3) 0.0411(12) Uani 1 1 d . . . . .
C41 C 0.8563(3) 0.6711(3) 0.4771(3) 0.0441(15) Uani 1 1 d . . . . .
H41 H 0.9001 0.6905 0.4878 0.053 Uiso 1 1 calc R . . . .
C59 C 0.5538(3) 0.8072(3) 0.2363(3) 0.0519(17) Uani 1 1 d . . . . .
H59A H 0.5753 0.7933 0.2007 0.078 Uiso 1 1 calc GR . . . .
H59B H 0.5735 0.7876 0.2762 0.078 Uiso 1 1 calc GR . . . .
H59C H 0.5647 0.8458 0.2424 0.078 Uiso 1 1 calc GR . . . .
C37 C 0.1397(3) 0.7885(3) 0.4079(3) 0.0423(14) Uani 1 1 d . . . . .
C32 C -0.1685(3) 0.8421(2) 0.4771(3) 0.0336(12) Uani 1 1 d . . . . .
N21 N 0.7788(3) 0.6051(2) 0.4582(3) 0.0460(13) Uani 1 1 d . . . . .
H21A H 0.7599 0.5727 0.4529 0.055 Uiso 1 1 calc DR . . . .
C35 C 0.1284(3) 0.8457(3) 0.4164(3) 0.0456(15) Uani 1 1 d . . . . .
N29 N 0.5577(3) 0.6078(3) 0.1835(3) 0.0552(16) Uani 1 1 d . . . . .
C51 C 0.6186(5) 0.4779(3) 0.1491(4) 0.074(3) Uani 1 1 d . . . . .
H51 H 0.6159 0.4407 0.1380 0.089 Uiso 1 1 calc R . . . .
N27 N 0.6812(4) 0.5079(3) 0.1600(4) 0.0687(19) Uani 1 1 d . . . . .
C52 C 0.5924(4) 0.5593(3) 0.1697(4) 0.057(2) Uani 1 1 d . . . . .
C56 C 0.2741(4) 0.6797(4) 0.2459(4) 0.069(2) Uani 1 1 d . . . . .
H56 H 0.2562 0.6438 0.2402 0.082 Uiso 1 1 calc R . . . .
C53 C 0.4575(4) 0.6488(3) 0.2067(3) 0.058(2) Uani 1 1 d . . . . .
N22 N 0.8519(3) 0.6175(2) 0.4732(3) 0.0529(14) Uani 1 1 d . . . . .
C39 C 0.0514(4) 0.6572(3) 0.4350(4) 0.0581(19) Uani 1 1 d . . . . .
H39A H 0.0060 0.6601 0.4038 0.087 Uiso 1 1 calc GR . . . .
H39B H 0.0426 0.6641 0.4787 0.087 Uiso 1 1 calc GR . . . .
H39C H 0.0712 0.6208 0.4331 0.087 Uiso 1 1 calc GR . . . .
O25 O 0.2675(3) 0.8867(3) 0.2519(3) 0.0774(18) Uani 1 1 d . . . . .
H25A H 0.2253 0.9017 0.2467 0.116 Uiso 1 1 d GR . . . .
H25B H 0.2726 0.8780 0.2130 0.116 Uiso 1 1 d DGR . . . .
C57 C 0.3758(3) 0.7426(4) 0.2316(3) 0.056(2) Uani 1 1 d . . . . .
C49 C 0.4117(4) 0.5809(3) 0.3917(6) 0.089(3) Uani 1 1 d . . . . .
H49A H 0.4351 0.5713 0.3555 0.134 Uiso 1 1 calc GR . . . .
H49B H 0.3697 0.5576 0.3911 0.134 Uiso 1 1 calc GR . . . .
H49C H 0.4456 0.5759 0.4326 0.134 Uiso 1 1 calc GR . . . .
N30 N 0.4929(3) 0.5999(3) 0.1939(3) 0.0616(18) Uani 1 1 d . . . . .
C55 C 0.3471(4) 0.6887(4) 0.2318(3) 0.062(2) Uani 1 1 d . . . . .
C36 C 0.1813(3) 0.8861(3) 0.4058(4) 0.0536(18) Uani 1 1 d . . . . .
H36 H 0.1727 0.9219 0.4184 0.064 Uiso 1 1 calc R . . . .
C34 C 0.0644(3) 0.8644(3) 0.4371(3) 0.0465(15) Uani 1 1 d . . . . .
H34 H 0.0576 0.9020 0.4426 0.056 Uiso 1 1 calc R . . . .
N28 N 0.5630(4) 0.5081(3) 0.1562(4) 0.077(2) Uani 1 1 d . . . . .
O15 O -0.0053(2) 0.3109(2) 0.4041(3) 0.0531(12) Uani 1 1 d . . . . .
H15A H 0.0281 0.3095 0.3810 0.080 Uiso 1 1 d G . . . .
H15B H -0.0324 0.2825 0.3965 0.080 Uiso 1 1 d G . . . .
O33 O 0.2510(3) 0.65812(19) 0.4251(3) 0.0571(13) Uani 1 1 d . . . . .
H33A H 0.2849 0.6671 0.4047 0.086 Uiso 1 1 d G . . . .
H33B H 0.2174 0.6818 0.4128 0.086 Uiso 1 1 d G . . . .
O29 O -0.3037(3) 1.0008(2) 0.5134(3) 0.0626(14) Uani 1 1 d . . . . .
H29D H -0.3072 1.0077 0.5531 0.094 Uiso 1 1 d G . . . .
H29E H -0.2790 1.0261 0.4991 0.094 Uiso 1 1 d G . . . .
O12 O 0.1450(4) 0.0664(2) 0.1913(4) 0.0809(17) Uani 1 1 d . . . . .
H12A H 0.1085 0.0681 0.1595 0.121 Uiso 1 1 d DG . . . .
H12B H 0.1652 0.0979 0.1916 0.121 Uiso 1 1 d G . . . .
O27 O 0.3901(3) 0.8997(3) 0.2017(4) 0.106(3) Uani 1 1 d . . . . .
H27A H 0.3621 0.9134 0.2258 0.159 Uiso 1 1 d DG . . . .
H27B H 0.4291 0.9188 0.2106 0.159 Uiso 1 1 d G . . . .
O31 O 0.5141(5) 0.4884(3) 0.2968(5) 0.109(2) Uani 1 1 d . . . . .
H31A H 0.5404 0.5004 0.3323 0.163 Uiso 1 1 d G . . . .
H31B H 0.4824 0.5126 0.2812 0.163 Uiso 1 1 d G . . . .
C54 C 0.3878(4) 0.6424(4) 0.2193(4) 0.068(2) Uani 1 1 d . . . . .
H54 H 0.3676 0.6073 0.2197 0.081 Uiso 1 1 calc R . . . .
O30 O 0.6989(6) 0.5173(4) 0.5041(7) 0.158(4) Uani 1 1 d . . . . .
H30A H 0.7450 0.5219 0.5161 0.237 Uiso 1 1 d DG . . . .
H30B H 0.6908 0.4876 0.4820 0.237 Uiso 1 1 d G . . . .
O13 O -0.0801(6) 0.0161(4) 0.1319(9) 0.238(8) Uani 1 1 d . . . . .
H13A H -0.0624 0.0000 0.1018 0.356 Uiso 1 1 d G . . . .
H13B H -0.1263 0.0192 0.1198 0.356 Uiso 1 1 d G . . . .
O32 O 0.8297(6) 0.4959(4) 0.1913(6) 0.234(8) Uani 1 1 d . . . . .
H32A H 0.8503 0.4798 0.2265 0.352 Uiso 1 1 d G . . . .
H32B H 0.8569 0.4933 0.1625 0.352 Uiso 1 1 d G . . . .
O28 O 0.0692(6) 0.8984(6) 0.1584(11) 0.231(8) Uani 1 1 d . . . . .
H28A H 0.0710 0.8727 0.1867 0.346 Uiso 1 1 d G . . . .
H28B H 0.0805 0.9288 0.1780 0.346 Uiso 1 1 d G . . . .
O14 O -0.0684(6) -0.0152(4) 0.0130(7) 0.155(4) Uani 1 1 d . . . . .
H14A H -0.0576 -0.0238 -0.0240 0.233 Uiso 1 1 d G . . . .
H14B H -0.1089 -0.0302 0.0166 0.233 Uiso 1 1 d G . . . .
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'
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 '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'
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
O5 Tb1 O8 137.35(12) . . ?
O7 Tb1 O5 76.60(13) . . ?
O7 Tb1 O8 71.67(12) . . ?
O7 Tb1 O4 80.47(13) . . ?
O7 Tb1 O2 139.76(14) . . ?
O7 Tb1 O1 148.05(13) . . ?
O7 Tb1 O11 73.13(16) . . ?
O7 Tb1 O10 105.82(17) . . ?
O4 Tb1 O5 72.70(13) . . ?
O4 Tb1 O8 74.54(12) . . ?
O4 Tb1 O2 113.80(18) . . ?
O4 Tb1 O1 79.84(15) . . ?
O4 Tb1 O11 141.68(14) . . ?
O4 Tb1 O10 143.21(14) . . ?
O2 Tb1 O5 72.90(14) . . ?
O2 Tb1 O8 146.99(13) . . ?
O2 Tb1 O11 73.87(19) . . ?
O1 Tb1 O5 120.41(15) . . ?
O1 Tb1 O8 78.95(14) . . ?
O1 Tb1 O2 71.77(15) . . ?
O1 Tb1 O11 134.99(16) . . ?
O1 Tb1 O10 76.72(18) . . ?
O11 Tb1 O5 74.48(15) . . ?
O11 Tb1 O8 120.58(16) . . ?
O10 Tb1 O5 144.03(14) . . ?
O10 Tb1 O8 73.43(14) . . ?
O10 Tb1 O2 85.12(18) . . ?
O10 Tb1 O11 72.19(16) . . ?
C18 C20 C13 119.7(5) . . ?
C28 O9 C29 117.0(4) . . ?
C17 O5 Tb1 130.4(3) . . ?
C26 O8 Tb1 127.5(3) . . ?
C8 O3 C9 117.5(4) . . ?
C27 O7 Tb1 129.5(3) . . ?
N10 N9 C12 111.7(5) . . ?
C8 C10 C3 120.2(5) . . ?
C16 O4 Tb1 132.8(4) . . ?
C18 O6 C19 117.3(5) . . ?
O8 C26 C25 127.6(5) . . ?
N9 N10 C13 115.6(5) . . ?
C13 C14 C15 121.2(5) . . ?
N14 N15 C23 113.5(5) . . ?
N15 N14 C22 111.7(5) . . ?
O4 C16 C15 124.0(5) . . ?
O4 C16 C18 119.1(5) . . ?
C15 C16 C18 116.9(5) . . ?
C11 N8 C12 102.2(5) . . ?
C6 O2 Tb1 131.8(4) . . ?
C14 C15 C16 120.8(5) . . ?
C14 C15 C17 117.3(5) . . ?
C16 C15 C17 121.8(5) . . ?
C7 O1 Tb1 132.3(4) . . ?
O9 C28 C27 113.1(4) . . ?
C30 C28 O9 125.1(5) . . ?
C30 C28 C27 121.8(5) . . ?
O5 C17 C15 127.3(5) . . ?
N4 N5 C3 114.4(5) . . ?
C20 C18 C16 121.7(5) . . ?
O6 C18 C20 124.7(5) . . ?
O6 C18 C16 113.6(5) . . ?
C28 C30 C23 120.2(5) . . ?
N5 N4 C2 112.4(5) . . ?
C26 C25 C27 121.5(5) . . ?
C24 C25 C26 118.4(5) . . ?
C24 C25 C27 120.0(5) . . ?
O7 C27 C28 120.0(4) . . ?
O7 C27 C25 123.5(5) . . ?
C25 C27 C28 116.5(4) . . ?
C30 C23 N15 124.7(5) . . ?
C24 C23 N15 114.9(5) . . ?
C24 C23 C30 120.5(5) . . ?
C2 N3 C1 101.0(5) . . ?
O1 C7 C8 119.1(5) . . ?
O1 C7 C5 124.4(5) . . ?
C5 C7 C8 116.5(5) . . ?
C2 N1 N2 109.4(5) . . ?
N8 C12 N9 126.5(5) . . ?
N6 C12 N9 119.6(5) . . ?
N6 C12 N8 113.9(5) . . ?
N5 C3 C10 124.0(5) . . ?
C4 C3 C10 119.8(5) . . ?
C4 C3 N5 116.3(5) . . ?
C1 N2 N1 102.4(5) . . ?
C23 C24 C25 121.1(5) . . ?
C21 N13 C22 101.5(6) . . ?
N10 C13 C20 122.9(5) . . ?
C14 C13 C20 119.5(5) . . ?
C14 C13 N10 117.6(5) . . ?
C12 N6 N7 103.8(5) . . ?
C22 N11 N12 102.5(5) . . ?
O3 C8 C10 125.5(5) . . ?
O3 C8 C7 113.0(5) . . ?
C10 C8 C7 121.5(5) . . ?
N7 C11 N8 111.6(6) . . ?
N3 C2 N4 131.2(5) . . ?
N1 C2 N4 117.6(5) . . ?
N1 C2 N3 111.2(5) . . ?
N13 C22 N14 126.5(5) . . ?
N11 C22 N14 118.6(5) . . ?
N11 C22 N13 114.9(5) . . ?
N2 C1 N3 116.0(6) . . ?
C11 N7 N6 108.5(5) . . ?
C21 N12 N11 109.6(5) . . ?
N12 C21 N13 111.5(7) . . ?
C7 C5 C6 121.4(5) . . ?
C4 C5 C7 120.8(5) . . ?
C4 C5 C6 117.7(5) . . ?
C3 C4 C5 121.2(6) . . ?
O2 C6 C5 127.0(6) . . ?
O19 Tb2 O20 71.86(13) . . ?
O19 Tb2 O16 78.28(13) . . ?
O19 Tb2 O17 114.76(15) . . ?
O19 Tb2 O23 72.79(15) . . ?
O19 Tb2 O26 142.37(16) . . ?
O19 Tb2 O25 142.60(15) . . ?
O20 Tb2 O23 135.57(14) . . ?
O22 Tb2 O19 80.20(16) . . ?
O22 Tb2 O20 76.88(16) . . ?
O22 Tb2 O16 147.23(18) . . ?
O22 Tb2 O17 139.43(18) . . ?
O22 Tb2 O23 71.33(17) . . ?
O22 Tb2 O26 105.84(18) . . ?
O22 Tb2 O25 73.9(2) . . ?
O16 Tb2 O20 118.55(15) . . ?
O16 Tb2 O17 72.74(16) . . ?
O16 Tb2 O23 78.84(16) . . ?
O16 Tb2 O26 77.98(16) . . ?
O16 Tb2 O25 135.60(18) . . ?
O17 Tb2 O20 73.26(15) . . ?
O17 Tb2 O23 147.79(15) . . ?
O17 Tb2 O25 72.8(2) . . ?
O26 Tb2 O20 145.71(16) . . ?
O26 Tb2 O17 85.13(19) . . ?
O26 Tb2 O23 74.27(19) . . ?
O26 Tb2 O25 72.01(17) . . ?
O25 Tb2 O20 76.25(15) . . ?
O25 Tb2 O23 121.6(2) . . ?
C42 N23 C41 103.6(5) . . ?
C58 O24 C59 116.7(6) . . ?
C47 O19 Tb2 133.4(3) . . ?
C46 O20 Tb2 130.6(4) . . ?
C57 O22 Tb2 130.8(4) . . ?
C48 O21 C49 116.7(5) . . ?
N17 N18 C32 103.4(5) . . ?
C37 O16 Tb2 131.7(4) . . ?
N24 N25 C43 115.1(4) . . ?
C43 C44 C45 121.1(5) . . ?
C38 O18 C39 116.4(5) . . ?
O20 C46 C45 126.8(5) . . ?
C48 C50 C43 119.6(5) . . ?
N17 C31 N16 111.2(5) . . ?
N25 N24 C42 111.3(4) . . ?
C31 N17 N18 109.1(5) . . ?
N20 N19 C32 112.6(5) . . ?
C36 O17 Tb2 129.2(5) . . ?
C32 N16 C31 101.1(5) . . ?
O19 C47 C48 119.2(5) . . ?
O19 C47 C45 123.6(5) . . ?
C45 C47 C48 117.1(5) . . ?
N25 C43 C50 124.5(5) . . ?
C44 C43 N25 115.1(5) . . ?
C44 C43 C50 120.4(5) . . ?
C38 C40 C33 120.1(5) . . ?
O18 C38 C37 112.7(5) . . ?
C40 C38 O18 125.9(5) . . ?
C40 C38 C37 121.5(6) . . ?
N23 C42 N24 126.7(5) . . ?
N21 C42 N23 111.0(5) . . ?
N21 C42 N24 122.3(5) . . ?
N20 C33 C40 124.2(5) . . ?
C34 C33 C40 120.3(5) . . ?
C34 C33 N20 115.5(5) . . ?
C56 O23 Tb2 127.2(4) . . ?
O21 C48 C50 125.3(5) . . ?
O21 C48 C47 112.9(5) . . ?
C50 C48 C47 121.8(5) . . ?
O24 C58 C57 112.6(7) . . ?
C60 C58 O24 125.0(6) . . ?
C60 C58 C57 122.4(7) . . ?
C58 C60 C53 119.4(6) . . ?
C44 C45 C46 118.1(5) . . ?
C44 C45 C47 119.8(5) . . ?
C46 C45 C47 122.1(5) . . ?
C52 N26 N27 103.8(6) . . ?
N19 N20 C33 113.9(5) . . ?
N22 C41 N23 111.8(5) . . ?
O16 C37 C38 119.3(6) . . ?
O16 C37 C35 123.8(6) . . ?
C35 C37 C38 116.9(5) . . ?
N18 C32 N19 118.5(5) . . ?
N16 C32 N18 115.2(5) . . ?
N16 C32 N19 126.2(5) . . ?
C42 N21 N22 107.4(5) . . ?
C37 C35 C36 121.8(6) . . ?
C34 C35 C37 120.3(6) . . ?
C34 C35 C36 117.9(6) . . ?
N30 N29 C52 113.1(6) . . ?
N28 C51 N27 110.7(7) . . ?
C51 N27 N26 108.4(7) . . ?
N26 C52 N29 117.9(6) . . ?
N26 C52 N28 113.0(7) . . ?
N28 C52 N29 128.9(6) . . ?
O23 C56 C55 127.9(8) . . ?
N30 C53 C60 123.7(6) . . ?
C54 C53 C60 120.8(8) . . ?
C54 C53 N30 115.5(7) . . ?
C41 N22 N21 106.3(5) . . ?
O22 C57 C58 119.6(7) . . ?
O22 C57 C55 124.6(6) . . ?
C55 C57 C58 115.7(7) . . ?
N29 N30 C53 113.3(6) . . ?
C57 C55 C56 120.4(8) . . ?
C54 C55 C56 118.0(7) . . ?
C54 C55 C57 121.6(6) . . ?
O17 C36 C35 128.2(7) . . ?
C33 C34 C35 120.7(6) . . ?
C51 N28 C52 104.0(6) . . ?
C53 C54 C55 120.0(7) . . ?
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
Tb1 O5 2.403(4) . ?
Tb1 O8 2.455(3) . ?
Tb1 O7 2.291(4) . ?
Tb1 O4 2.295(4) . ?
Tb1 O2 2.382(4) . ?
Tb1 O1 2.336(4) . ?
Tb1 O11 2.393(4) . ?
Tb1 O10 2.369(4) . ?
C20 C18 1.368(8) . ?
C20 C13 1.442(8) . ?
O9 C29 1.441(6) . ?
O9 C28 1.371(6) . ?
O5 C17 1.248(7) . ?
O8 C26 1.236(6) . ?
O3 C8 1.365(6) . ?
O3 C9 1.424(7) . ?
O7 C27 1.278(6) . ?
N9 N10 1.272(7) . ?
N9 C12 1.400(7) . ?
C10 C3 1.413(8) . ?
C10 C8 1.372(8) . ?
O4 C16 1.288(6) . ?
O6 C18 1.358(6) . ?
O6 C19 1.433(7) . ?
C26 C25 1.428(7) . ?
N10 C13 1.400(7) . ?
C14 C15 1.404(7) . ?
C14 C13 1.354(8) . ?
N15 N14 1.271(6) . ?
N15 C23 1.417(7) . ?
N14 C22 1.416(7) . ?
C16 C15 1.420(7) . ?
C16 C18 1.431(8) . ?
N8 C12 1.361(7) . ?
N8 C11 1.323(7) . ?
O2 C6 1.238(8) . ?
C15 C17 1.434(8) . ?
O1 C7 1.282(7) . ?
C28 C30 1.363(7) . ?
C28 C27 1.448(7) . ?
N5 N4 1.272(7) . ?
N5 C3 1.407(7) . ?
C30 C23 1.401(8) . ?
N4 C2 1.415(7) . ?
C25 C27 1.430(7) . ?
C25 C24 1.408(7) . ?
C23 C24 1.368(7) . ?
N3 C2 1.338(8) . ?
N3 C1 1.368(8) . ?
C7 C8 1.444(8) . ?
C7 C5 1.416(8) . ?
N1 N2 1.363(6) . ?
N1 C2 1.334(7) . ?
C12 N6 1.312(8) . ?
C3 C4 1.365(8) . ?
N2 C1 1.312(9) . ?
N13 C22 1.359(8) . ?
N13 C21 1.326(8) . ?
N6 N7 1.356(8) . ?
N11 C22 1.317(7) . ?
N11 N12 1.351(8) . ?
C11 N7 1.323(9) . ?
N12 C21 1.317(10) . ?
C5 C4 1.406(8) . ?
C5 C6 1.420(9) . ?
Tb2 O19 2.302(4) . ?
Tb2 O20 2.409(4) . ?
Tb2 O22 2.278(5) . ?
Tb2 O16 2.320(4) . ?
Tb2 O17 2.402(5) . ?
Tb2 O23 2.475(5) . ?
Tb2 O26 2.360(4) . ?
Tb2 O25 2.405(5) . ?
N23 C42 1.350(7) . ?
N23 C41 1.350(7) . ?
O24 C58 1.363(9) . ?
O24 C59 1.443(7) . ?
O19 C47 1.283(6) . ?
O20 C46 1.241(6) . ?
O22 C57 1.281(9) . ?
O21 C48 1.360(6) . ?
O21 C49 1.426(8) . ?
N18 N17 1.334(7) . ?
N18 C32 1.340(7) . ?
O16 C37 1.290(7) . ?
N25 N24 1.274(6) . ?
N25 C43 1.395(6) . ?
C44 C43 1.378(7) . ?
C44 C45 1.417(7) . ?
O18 C38 1.366(7) . ?
O18 C39 1.438(8) . ?
C46 C45 1.422(8) . ?
C50 C43 1.411(7) . ?
C50 C48 1.378(8) . ?
C31 N17 1.330(8) . ?
C31 N16 1.360(6) . ?
N24 C42 1.402(7) . ?
N19 N20 1.271(7) . ?
N19 C32 1.413(7) . ?
O17 C36 1.229(8) . ?
N16 C32 1.332(7) . ?
C47 C48 1.444(7) . ?
C47 C45 1.425(7) . ?
C40 C38 1.359(8) . ?
C40 C33 1.413(8) . ?
C38 C37 1.452(8) . ?
C42 N21 1.304(7) . ?
C33 N20 1.411(7) . ?
C33 C34 1.373(8) . ?
O23 C56 1.228(10) . ?
C58 C60 1.355(11) . ?
C58 C57 1.461(8) . ?
C60 C53 1.414(10) . ?
N26 N27 1.352(8) . ?
N26 C52 1.322(9) . ?
C41 N22 1.302(8) . ?
C37 C35 1.419(9) . ?
N21 N22 1.367(7) . ?
C35 C36 1.432(9) . ?
C35 C34 1.409(8) . ?
N29 C52 1.396(10) . ?
N29 N30 1.275(7) . ?
C51 N27 1.352(9) . ?
C51 N28 1.296(11) . ?
C52 N28 1.361(8) . ?
C56 C55 1.455(9) . ?
C53 N30 1.405(10) . ?
C53 C54 1.375(9) . ?
C57 C55 1.411(11) . ?
C55 C54 1.404(12) . ?
