#------------------------------------------------------------------------------
#$Date: 2019-11-28 19:05:03 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244376 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/63/1556353.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_1556353
loop_
_publ_author_name
'Camp, Clément'
'Guidal, Valentin'
'Biswas, Biplab'
'Pécaut, Jacques'
'Dubois, Lionel'
'Mazzanti, Marinella'
_publ_section_title
;
 Multielectron redox chemistry of lanthanide Schiff-base complexes
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              2433
_journal_paper_doi               10.1039/C2SC20476B
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C65 H53 K3 N9 O4 Tb'
_chemical_formula_weight         1300.38
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.494(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5693(13)
_cell_length_b                   30.262(3)
_cell_length_c                   14.6011(13)
_cell_measurement_reflns_used    3853
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2991
_cell_measurement_theta_min      3.4355
_cell_volume                     6105.1(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega 55.00 93.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 179.0000 -180.0000 38

#__ type_ start__ end____ width___ exp.time_
2 omega -45.00 80.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 0.0000 -60.0000 125

#__ type_ start__ end____ width___ exp.time_
3 omega 50.00 78.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- 25.4051 -140.0000 -108.0000 28

#__ type_ start__ end____ width___ exp.time_
4 omega -26.00 11.00 1.0000 5.0000
omega____ theta____ kappa____ phi______ frames
- -18.7957 -77.0000 -90.0000 37

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1307
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21589
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.418
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_T_min  0.5955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.590
_refine_diff_density_min         -2.363
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         10290
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0820P)²+102.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2722
_reflns_number_gt                6348
_reflns_number_total             10290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20476b.txt
_cod_data_source_block           cc156
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1556353
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.48450(5) 0.74697(2) 0.37482(5) 0.0316(2) Uani 1 1 d . . .
K1 K 0.5528(3) 0.86240(11) 0.3308(3) 0.0529(9) Uani 1 1 d . . .
K2 K 0.2749(2) 0.67952(12) 0.4301(3) 0.0489(8) Uani 1 1 d . . .
K3 K 0.5283(2) 0.74176(11) 0.64247(19) 0.0422(8) Uani 1 1 d . . .
O1 O 0.4134(6) 0.7964(3) 0.2473(5) 0.0287(19) Uani 1 1 d . . .
O2 O 0.4639(6) 0.6884(3) 0.4776(6) 0.036(2) Uani 1 1 d . . .
N1 N 0.4021(7) 0.7012(4) 0.2241(7) 0.030(2) Uani 1 1 d . . .
N2 N 0.5743(7) 0.6861(4) 0.3530(7) 0.032(2) Uani 1 1 d . . .
C1 C 0.3249(9) 0.7959(5) 0.1900(10) 0.035(3) Uani 1 1 d . . .
C2 C 0.2743(9) 0.8342(5) 0.1623(9) 0.037(3) Uani 1 1 d . . .
H2 H 0.3071 0.8611 0.1855 0.045 Uiso 1 1 calc R A .
C3 C 0.1815(11) 0.8370(5) 0.1046(10) 0.046(4) Uani 1 1 d . . .
H3 H 0.1475 0.8643 0.0965 0.055 Uiso 1 1 calc R . .
C4 C 0.1358(11) 0.7982(6) 0.0562(11) 0.056(4) Uani 1 1 d . . .
H4 H 0.0717 0.7995 0.0124 0.067 Uiso 1 1 calc R A .
C5 C 0.1860(9) 0.7585(6) 0.0738(11) 0.048(4) Uani 1 1 d . . .
H5 H 0.1560 0.7325 0.0411 0.058 Uiso 1 1 calc R . .
C6 C 0.2807(9) 0.7560(4) 0.1393(10) 0.033(3) Uani 1 1 d . . .
C7 C 0.3243(10) 0.7126(5) 0.1555(10) 0.042(3) Uani 1 1 d . . .
H7 H 0.2927 0.6901 0.1115 0.051 Uiso 1 1 calc R . .
C8 C 0.4399(9) 0.6574(5) 0.2302(9) 0.034(3) Uani 1 1 d . A .
C9 C 0.3902(11) 0.6221(5) 0.1729(12) 0.050(4) Uani 1 1 d . . .
H9 H 0.3290 0.6273 0.1259 0.061 Uiso 1 1 calc R A .
C10 C 0.4295(12) 0.5797(5) 0.1842(11) 0.054(4) Uani 1 1 d . A .
H10 H 0.3966 0.5561 0.1442 0.065 Uiso 1 1 calc R . .
C11 C 0.5169(12) 0.5727(5) 0.2543(11) 0.052(4) Uani 1 1 d . . .
H11 H 0.5450 0.5441 0.2618 0.063 Uiso 1 1 calc R A .
C12 C 0.5640(9) 0.6062(5) 0.3133(10) 0.038(3) Uani 1 1 d . A .
H12 H 0.6221 0.5994 0.3636 0.045 Uiso 1 1 calc R . .
C13 C 0.5314(9) 0.6494(5) 0.3035(9) 0.035(3) Uani 1 1 d . A .
C14 C 0.6539(9) 0.6772(4) 0.4420(9) 0.031(3) Uani 1 1 d . A .
H14 H 0.7032 0.6589 0.4248 0.037 Uiso 1 1 calc R . .
C15 C 0.6197(9) 0.6511(4) 0.5155(9) 0.034(3) Uani 1 1 d . . .
C16 C 0.6827(11) 0.6202(5) 0.5713(10) 0.043(4) Uani 1 1 d . A .
H16 H 0.7456 0.6174 0.5657 0.051 Uiso 1 1 calc R . .
C17 C 0.6559(11) 0.5932(5) 0.6354(11) 0.052(4) Uani 1 1 d . . .
H17 H 0.6999 0.5721 0.6737 0.062 Uiso 1 1 calc R A .
C18 C 0.5650(11) 0.5975(5) 0.6422(10) 0.046(4) Uani 1 1 d . . .
H18 H 0.5436 0.5782 0.6826 0.055 Uiso 1 1 calc R . .
C19 C 0.5037(10) 0.6304(5) 0.5896(9) 0.037(3) Uani 1 1 d . . .
H19 H 0.4424 0.6340 0.5988 0.045 Uiso 1 1 calc R A .
C20 C 0.5273(9) 0.6585(4) 0.5240(8) 0.031(3) Uani 1 1 d . . .
O21 O 0.3339(7) 0.7563(3) 0.3930(7) 0.043(2) Uani 1 1 d . . .
O22 O 0.6061(6) 0.7821(3) 0.3219(6) 0.031(2) Uani 1 1 d . . .
N21 N 0.4940(8) 0.8123(4) 0.4876(7) 0.034(3) Uani 1 1 d . . .
N22 N 0.6314(7) 0.7505(4) 0.5058(7) 0.031(2) Uani 1 1 d . . .
C21 C 0.2833(10) 0.7924(5) 0.3874(10) 0.042(4) Uani 1 1 d . . .
C22 C 0.1811(10) 0.7903(6) 0.3412(11) 0.049(4) Uani 1 1 d . . .
H22 H 0.1514 0.7631 0.3156 0.059 Uiso 1 1 calc R A .
C23 C 0.1257(12) 0.8278(7) 0.3340(14) 0.066(5) Uani 1 1 d . A .
H23 H 0.0575 0.8256 0.3050 0.080 Uiso 1 1 calc R . .
C24 C 0.1656(12) 0.8688(6) 0.3676(13) 0.064(5) Uani 1 1 d . . .
H24 H 0.1261 0.8944 0.3603 0.077 Uiso 1 1 calc R A .
C25 C 0.2632(11) 0.8710(5) 0.4114(11) 0.051(4) Uani 1 1 d . A .
H25 H 0.2916 0.8987 0.4354 0.061 Uiso 1 1 calc R . .
C26 C 0.3231(11) 0.8339(5) 0.4221(10) 0.042(3) Uani 1 1 d . . .
C27 C 0.4236(10) 0.8392(5) 0.4743(10) 0.043(4) Uani 1 1 d . . .
H27 H 0.4407 0.8672 0.5040 0.052 Uiso 1 1 calc R . .
C28 C 0.5900(10) 0.8217(6) 0.5461(10) 0.050(4) Uani 1 1 d . . .
C29 C 0.6147(11) 0.8598(6) 0.6035(11) 0.056(4) Uani 1 1 d . . .
H29 H 0.5660 0.8805 0.6045 0.067 Uiso 1 1 calc R A .
C30 C 0.7087(13) 0.8671(7) 0.6579(16) 0.087(7) Uani 1 1 d . A .
H30 H 0.7252 0.8932 0.6959 0.105 Uiso 1 1 calc R . .
C31 C 0.7812(12) 0.8364(6) 0.6582(15) 0.079(6) Uani 1 1 d . . .
H31 H 0.8467 0.8418 0.6951 0.094 Uiso 1 1 calc R A .
C32 C 0.7561(11) 0.7995(6) 0.6054(11) 0.055(4) Uani 1 1 d . . .
H32 H 0.8058 0.7793 0.6047 0.065 Uiso 1 1 calc R . .
C33 C 0.6624(9) 0.7892(5) 0.5523(9) 0.036(3) Uani 1 1 d . . .
C34 C 0.7022(9) 0.7222(4) 0.4834(9) 0.033(3) Uani 1 1 d . . .
H34 H 0.7538 0.7157 0.5457 0.039 Uiso 1 1 calc R A .
C35 C 0.7522(9) 0.7450(4) 0.4161(9) 0.033(3) Uani 1 1 d . . .
C36 C 0.8470(10) 0.7379(5) 0.4303(10) 0.044(4) Uani 1 1 d . . .
H36 H 0.8816 0.7194 0.4823 0.053 Uiso 1 1 calc R A .
C37 C 0.8978(10) 0.7568(6) 0.3712(11) 0.054(4) Uani 1 1 d . A .
H37 H 0.9643 0.7508 0.3814 0.064 Uiso 1 1 calc R . .
C38 C 0.8452(10) 0.7843(6) 0.2984(11) 0.049(4) Uani 1 1 d . . .
H38 H 0.8761 0.7979 0.2574 0.059 Uiso 1 1 calc R A .
C39 C 0.7485(9) 0.7926(6) 0.2838(10) 0.046(4) Uani 1 1 d . . .
H39 H 0.7152 0.8120 0.2330 0.055 Uiso 1 1 calc R . .
C40 C 0.6970(7) 0.7736(3) 0.3405(7) 0.031(3) Uani 1 1 d . . .
N41 N 0.4352(7) 0.9412(3) 0.3109(7) 0.079(5) Uani 1 1 d R . .
N42 N 0.6997(8) 0.9259(3) 0.4025(8) 0.087(5) Uani 1 1 d . . .
C41 C 0.3592(8) 0.9524(3) 0.2297(8) 0.086(6) Uani 1 1 d R A .
H41 H 0.3557 0.9408 0.1682 0.104 Uiso 1 1 calc R . .
C42 C 0.2880(8) 0.9810(3) 0.2392(8) 0.133(12) Uani 1 1 d R . .
H42 H 0.2350 0.9887 0.1841 0.160 Uiso 1 1 calc R . .
C43 C 0.2944(8) 0.9982(3) 0.3292(8) 0.166(18) Uani 1 1 d R A .
H43 H 0.2457 1.0177 0.3357 0.199 Uiso 1 1 calc R . .
C44 C 0.3719(8) 0.9869(3) 0.4097(8) 0.135(13) Uani 1 1 d R . .
H44 H 0.3762 0.9987 0.4712 0.162 Uiso 1 1 calc R . .
C45 C 0.4431(8) 0.9584(3) 0.4002(8) 0.124(10) Uani 1 1 d R A .
H45 H 0.4966 0.9509 0.4549 0.149 Uiso 1 1 calc R . .
C46 C 0.7008(15) 0.9675(7) 0.3692(17) 0.083(6) Uani 1 1 d . A .
H46 H 0.6471 0.9766 0.3163 0.100 Uiso 1 1 calc R . .
C47 C 0.7732(19) 0.9973(10) 0.406(3) 0.164(14) Uani 1 1 d U . .
H47 H 0.7718 1.0252 0.3758 0.196 Uiso 1 1 calc R A .
C48 C 0.850(2) 0.9862(13) 0.488(3) 0.166(14) Uani 1 1 d U A .
H48 H 0.8984 1.0069 0.5196 0.200 Uiso 1 1 calc R . .
C49 C 0.850(2) 0.9397(13) 0.525(2) 0.139(10) Uani 1 1 d U . .
H49 H 0.9020 0.9289 0.5776 0.167 Uiso 1 1 calc R A .
C50 C 0.771(2) 0.9133(11) 0.4775(19) 0.125(9) Uani 1 1 d U A .
H50 H 0.7684 0.8843 0.5015 0.150 Uiso 1 1 calc R . .
N51 N 0.1236(10) 0.6643(6) 0.2460(10) 0.065(4) Uani 1 1 d . A .
C51 C 0.1557(14) 0.6339(7) 0.1974(14) 0.078(6) Uani 1 1 d . . .
H51 H 0.2097 0.6165 0.2326 0.094 Uiso 1 1 calc R A .
C52 C 0.1169(15) 0.6259(7) 0.1022(14) 0.077(6) Uani 1 1 d . A .
H52 H 0.1455 0.6044 0.0723 0.092 Uiso 1 1 calc R . .
C53 C 0.0359(14) 0.6487(7) 0.0475(15) 0.076(6) Uani 1 1 d . . .
H53 H 0.0059 0.6428 -0.0192 0.092 Uiso 1 1 calc R A .
C54 C 0.0018(13) 0.6798(7) 0.0942(14) 0.070(5) Uani 1 1 d . A .
H54 H -0.0532 0.6971 0.0615 0.084 Uiso 1 1 calc R . .
C55 C 0.0512(6) 0.6858(3) 0.1945(6) 0.067(5) Uani 1 1 d . . .
H55 H 0.0272 0.7083 0.2261 0.080 Uiso 1 1 calc R A .
N52 N 0.2901(6) 0.5802(3) 0.4300(6) 0.072(15) Uani 0.50 1 d PR A 1
C56 C 0.3743(6) 0.5736(3) 0.4063(6) 0.063(13) Uani 0.50 1 d PR A 1
H56 H 0.3971 0.5960 0.3734 0.076 Uiso 0.50 1 calc PR B 1
C57 C 0.4252(6) 0.5342(3) 0.4310(6) 0.057(9) Uani 0.50 1 d PR A 1
H57 H 0.4828 0.5297 0.4148 0.069 Uiso 0.50 1 calc PR C 1
C58 C 0.3919(6) 0.5014(3) 0.4792(6) 0.076(13) Uani 0.50 1 d PR A 1
H58 H 0.4267 0.4744 0.4960 0.091 Uiso 0.50 1 calc PR D 1
C59 C 0.3077(6) 0.5080(3) 0.5028(6) 0.080(14) Uani 0.50 1 d PR A 1
H59 H 0.2849 0.4855 0.5357 0.096 Uiso 0.50 1 calc PR E 1
C60 C 0.2567(6) 0.5474(3) 0.4782(6) 0.088(14) Uani 0.50 1 d PR A 1
H60 H 0.1992 0.5519 0.4943 0.106 Uiso 0.50 1 calc PR F 1
N52B N 0.2781(6) 0.5930(3) 0.4260(6) 0.071(13) Uani 0.50 1 d PR A 2
C56B C 0.3467(6) 0.5632(3) 0.4155(6) 0.076(18) Uani 0.50 1 d PR A 2
H56B H 0.4057 0.5737 0.4088 0.091 Uiso 0.50 1 calc PR G 2
C57B C 0.3290(6) 0.5180(3) 0.4148(6) 0.120(19) Uani 0.50 1 d PR A 2
H57B H 0.3759 0.4977 0.4076 0.144 Uiso 0.50 1 calc PR H 2
C58B C 0.2427(6) 0.5026(3) 0.4246(6) 0.18(4) Uani 0.50 1 d PR A 2
H58B H 0.2307 0.4717 0.4240 0.220 Uiso 0.50 1 calc PR I 2
C59B C 0.1742(6) 0.5324(3) 0.4351(6) 0.13(2) Uani 0.50 1 d PR A 2
H59B H 0.1152 0.5218 0.4418 0.150 Uiso 0.50 1 calc PR J 2
C60B C 0.1918(6) 0.5775(3) 0.4358(6) 0.12(2) Uani 0.50 1 d PR A 2
H60B H 0.1449 0.5979 0.4430 0.148 Uiso 0.50 1 calc PR K 2
N61 N -0.0771(6) 0.5458(3) 0.4380(6) 0.111(7) Uani 0.50 1 d PR L 1
C61 C 0.0142(6) 0.5571(3) 0.4345(6) 0.111(7) Uani 0.50 1 d PR L 1
H61 H 0.0668 0.5372 0.4584 0.133 Uiso 0.50 1 calc PR M 1
C62 C 0.0286(6) 0.5975(3) 0.3961(6) 0.111(7) Uani 0.50 1 d PR L 1
H62 H 0.0910 0.6053 0.3937 0.133 Uiso 0.50 1 calc PR N 1
C63 C -0.0484(6) 0.6267(3) 0.3611(6) 0.111(7) Uani 0.50 1 d PR L 1
H63 H -0.0386 0.6543 0.3349 0.133 Uiso 0.50 1 calc PR O 1
C64 C -0.1397(6) 0.6154(3) 0.3646(6) 0.111(7) Uani 0.50 1 d PR L 1
H64 H -0.1923 0.6353 0.3407 0.133 Uiso 0.50 1 calc PR P 1
C65 C -0.1540(6) 0.5749(3) 0.4030(6) 0.111(7) Uani 0.50 1 d PR L 1
H65 H -0.2164 0.5671 0.4054 0.133 Uiso 0.50 1 calc PR Q 1
N62 N 0.9764(6) 0.9634(3) 0.3130(6) 0.116(7) Uani 0.50 1 d PR R 1
C66 C 1.0300(6) 0.9742(3) 0.2526(6) 0.116(7) Uani 0.50 1 d PR R 1
H66 H 1.0739 0.9984 0.2684 0.140 Uiso 0.50 1 calc PR S 1
C67 C 1.0193(6) 0.9498(3) 0.1693(6) 0.116(7) Uani 0.50 1 d PR R 1
H67 H 1.0559 0.9572 0.1280 0.140 Uiso 0.50 1 calc PR T 1
C68 C 0.9550(6) 0.9145(3) 0.1463(6) 0.116(7) Uani 0.50 1 d PR R 1
H68 H 0.9477 0.8978 0.0893 0.140 Uiso 0.50 1 calc PR U 1
C69 C 0.9014(6) 0.9036(3) 0.2067(6) 0.116(7) Uani 0.50 1 d PR R 1
H69 H 0.8574 0.8795 0.1909 0.140 Uiso 0.50 1 calc PR V 1
C70 C 0.9121(6) 0.9281(3) 0.2900(6) 0.116(7) Uani 0.50 1 d PR R 1
H70 H 0.8754 0.9206 0.3313 0.140 Uiso 0.50 1 calc PR W 1
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'
K K 0.2009 0.2494 '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'
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
O21 Tb1 N2 134.8(4) . .
O21 Tb1 O1 79.5(3) . .
N2 Tb1 O1 121.1(3) . .
O21 Tb1 N22 123.2(3) . .
N2 Tb1 N22 75.2(4) . .
O1 Tb1 N22 131.7(3) . .
O21 Tb1 O22 144.1(3) . .
N2 Tb1 O22 78.6(3) . .
O1 Tb1 O22 69.4(3) . .
N22 Tb1 O22 70.8(3) . .
O21 Tb1 O2 72.9(3) . .
N2 Tb1 O2 71.9(3) . .
O1 Tb1 O2 148.4(3) . .
N22 Tb1 O2 77.8(3) . .
O22 Tb1 O2 141.3(3) . .
O21 Tb1 N21 72.0(3) . .
N2 Tb1 N21 141.3(4) . .
O1 Tb1 N21 86.4(3) . .
N22 Tb1 N21 66.1(3) . .
O22 Tb1 N21 88.3(3) . .
O2 Tb1 N21 99.3(3) . .
O21 Tb1 N1 87.8(3) . .
N2 Tb1 N1 65.5(3) . .
O1 Tb1 N1 72.3(3) . .
N22 Tb1 N1 140.7(3) . .
O22 Tb1 N1 99.0(3) . .
O2 Tb1 N1 91.1(3) . .
N21 Tb1 N1 153.1(3) . .
O21 Tb1 K3 123.1(2) . 4_575
N2 Tb1 K3 71.2(3) . 4_575
O1 Tb1 K3 51.0(2) . 4_575
N22 Tb1 K3 111.3(3) . 4_575
O22 Tb1 K3 45.2(2) . 4_575
O2 Tb1 K3 137.8(2) . 4_575
N21 Tb1 K3 122.4(2) . 4_575
N1 Tb1 K3 54.9(2) . 4_575
O21 Tb1 K1 102.7(3) . .
N2 Tb1 K1 121.4(3) . .
O1 Tb1 K1 49.2(2) . .
N22 Tb1 K1 82.9(3) . .
O22 Tb1 K1 42.8(2) . .
O2 Tb1 K1 152.7(2) . .
N21 Tb1 K1 54.8(2) . .
N1 Tb1 K1 115.9(2) . .
K3 Tb1 K1 67.68(7) 4_575 .
O21 Tb1 K3 74.9(2) . .
N2 Tb1 K3 101.0(3) . .
O1 Tb1 K3 137.3(2) . .
N22 Tb1 K3 49.7(3) . .
O22 Tb1 K3 117.1(2) . .
O2 Tb1 K3 48.2(2) . .
N21 Tb1 K3 53.4(2) . .
N1 Tb1 K3 138.7(2) . .
K3 Tb1 K3 160.97(10) 4_575 .
K1 Tb1 K3 104.52(8) . .
O21 Tb1 K2 38.5(3) . .
N2 Tb1 K2 97.0(3) . .
O1 Tb1 K2 108.3(2) . .
N22 Tb1 K2 114.5(3) . .
O22 Tb1 K2 172.3(2) . .
O2 Tb1 K2 40.2(2) . .
N21 Tb1 K2 99.0(2) . .
N1 Tb1 K2 73.4(2) . .
K3 Tb1 K2 127.49(7) 4_575 .
K1 Tb1 K2 141.22(8) . .
K3 Tb1 K2 69.79(7) . .
O22 K1 N42 117.3(3) . .
O22 K1 O1 59.8(3) . .
N42 K1 O1 175.0(3) . .
O22 K1 N41 162.3(3) . .
N42 K1 N41 80.3(3) . .
O1 K1 N41 102.5(3) . .
O22 K1 C18 103.0(4) . 4_575
N42 K1 C18 79.0(4) . 4_575
O1 K1 C18 97.5(3) . 4_575
N41 K1 C18 77.6(4) . 4_575
O22 K1 N21 74.4(3) . .
N42 K1 N21 114.6(3) . .
O1 K1 N21 69.1(3) . .
N41 K1 N21 100.6(3) . .
C18 K1 N21 165.9(4) 4_575 .
O22 K1 C28 74.4(4) . .
N42 K1 C28 91.5(4) . .
O1 K1 C28 91.5(3) . .
N41 K1 C28 108.7(4) . .
C18 K1 C28 167.7(4) 4_575 .
N21 K1 C28 25.7(3) . .
O22 K1 C27 94.2(3) . .
N42 K1 C27 115.3(4) . .
O1 K1 C27 69.4(3) . .
N41 K1 C27 78.5(3) . .
C18 K1 C27 149.4(4) 4_575 .
N21 K1 C27 22.7(3) . .
C28 K1 C27 42.4(3) . .
O22 K1 C19 88.6(3) . 4_575
N42 K1 C19 103.2(3) . 4_575
O1 K1 C19 73.1(3) . 4_575
N41 K1 C19 85.4(3) . 4_575
C18 K1 C19 24.4(3) 4_575 4_575
N21 K1 C19 142.2(3) . 4_575
C28 K1 C19 161.4(4) . 4_575
C27 K1 C19 134.5(4) . 4_575
O22 K1 C40 19.5(2) . .
N42 K1 C40 97.9(3) . .
O1 K1 C40 79.0(3) . .
N41 K1 C40 175.5(4) . .
C18 K1 C40 98.0(4) 4_575 .
N21 K1 C40 83.9(3) . .
C28 K1 C40 75.4(3) . .
C27 K1 C40 106.0(3) . .
C19 K1 C40 91.0(3) 4_575 .
O22 K1 Tb1 39.30(19) . .
N42 K1 Tb1 141.7(3) . .
O1 K1 Tb1 39.00(16) . .
N41 K1 Tb1 127.2(2) . .
C18 K1 Tb1 128.2(3) 4_575 .
N21 K1 Tb1 42.5(2) . .
C28 K1 Tb1 56.9(3) . .
C27 K1 Tb1 57.1(3) . .
C19 K1 Tb1 105.0(2) 4_575 .
C40 K1 Tb1 56.45(18) . .
O22 K1 K3 37.44(19) . 4_575
N42 K1 K3 131.6(2) . 4_575
O1 K1 K3 43.59(17) . 4_575
N41 K1 K3 129.7(2) . 4_575
C18 K1 K3 73.8(3) 4_575 4_575
N21 K1 K3 97.7(2) . 4_575
C28 K1 K3 107.9(3) . 4_575
C27 K1 K3 108.3(3) . 4_575
C19 K1 K3 53.7(2) 4_575 4_575
C40 K1 K3 48.88(19) . 4_575
Tb1 K1 K3 55.22(6) . 4_575
O21 K2 N52B 151.8(3) . .
O21 K2 O2 64.9(3) . .
N52B K2 O2 94.8(3) . .
O21 K2 N51 98.8(4) . .
N52B K2 N51 80.5(4) . .
O2 K2 N51 132.8(4) . .
O21 K2 N52 149.8(3) . .
N52B K2 N52 3.0 . .
O2 K2 N52 91.8(3) . .
N51 K2 N52 82.9(4) . .
O21 K2 C4 104.1(4) . 4_576
N52B K2 C4 104.0(4) . 4_576
O2 K2 C4 128.7(4) . 4_576
N51 K2 C4 97.5(4) . 4_576
N52 K2 C4 105.6(4) . 4_576
O21 K2 C3 123.0(4) . 4_576
N52B K2 C3 83.1(3) . 4_576
O2 K2 C3 117.8(3) . 4_576
N51 K2 C3 108.2(4) . 4_576
N52 K2 C3 84.1(3) . 4_576
C4 K2 C3 25.2(4) 4_576 4_576
O21 K2 C60B 169.7(3) . .
N52B K2 C60B 23.41(8) . .
O2 K2 C60B 116.5(3) . .
N51 K2 C60B 72.7(4) . .
N52 K2 C60B 26.09(8) . .
C4 K2 C60B 83.1(4) 4_576 .
C3 K2 C60B 66.2(3) 4_576 .
O21 K2 C5 81.3(4) . 4_576
N52B K2 C5 125.8(4) . 4_576
O2 K2 C5 110.9(3) . 4_576
N51 K2 C5 109.5(4) . 4_576
N52 K2 C5 126.8(4) . 4_576
C4 K2 C5 24.2(4) 4_576 4_576
C3 K2 C5 42.7(4) 4_576 4_576
C60B K2 C5 106.7(3) . 4_576
O21 K2 C2 114.9(3) . 4_576
N52B K2 C2 84.7(3) . 4_576
O2 K2 C2 94.7(3) . 4_576
N51 K2 C2 130.9(4) . 4_576
N52 K2 C2 84.4(3) . 4_576
C4 K2 C2 42.0(4) 4_576 4_576
C3 K2 C2 23.1(3) 4_576 4_576
C60B K2 C2 75.3(3) . 4_576
C5 K2 C2 47.7(4) 4_576 4_576
O21 K2 C21 18.4(3) . .
N52B K2 C21 167.1(3) . .
O2 K2 C21 81.6(3) . .
N51 K2 C21 92.8(4) . .
N52 K2 C21 166.3(3) . .
C4 K2 C21 87.8(4) 4_576 .
C3 K2 C21 109.5(4) 4_576 .
C60B K2 C21 161.6(3) . .
C5 K2 C21 66.8(4) 4_576 .
C2 K2 C21 107.9(3) 4_576 .
O21 K2 Tb1 33.7(2) . .
N52B K2 Tb1 119.3(2) . .
O2 K2 Tb1 36.1(2) . .
N51 K2 Tb1 107.4(3) . .
N52 K2 Tb1 116.88(19) . .
C4 K2 Tb1 132.5(3) 4_576 .
C3 K2 Tb1 140.5(3) 4_576 .
C60B K2 Tb1 142.48(19) . .
C5 K2 Tb1 108.3(3) 4_576 .
C2 K2 Tb1 120.6(2) 4_576 .
C21 K2 Tb1 52.1(2) . .
O22 K3 O2 128.7(3) 4_576 .
O22 K3 O1 59.3(2) 4_576 4_576
O2 K3 O1 97.7(3) . 4_576
O22 K3 N22 124.7(3) 4_576 .
O2 K3 N22 64.0(3) . .
O1 K3 N22 159.9(3) 4_576 .
O22 K3 N1 83.5(3) 4_576 4_576
O2 K3 N1 126.0(3) . 4_576
O1 K3 N1 59.1(3) 4_576 4_576
N22 K3 N1 137.7(3) . 4_576
O22 K3 N21 149.4(3) 4_576 .
O2 K3 N21 80.5(3) . .
O1 K3 N21 134.4(3) 4_576 .
N22 K3 N21 54.2(3) . .
N1 K3 N21 85.1(3) 4_576 .
O22 K3 C33 115.6(3) 4_576 .
O2 K3 C33 89.2(3) . .
O1 K3 C33 173.0(3) 4_576 .
N22 K3 C33 26.4(3) . .
N1 K3 C33 117.0(4) 4_576 .
N21 K3 C33 47.3(3) . .
O22 K3 C20 105.3(3) 4_576 .
O2 K3 C20 25.5(3) . .
O1 K3 C20 94.1(3) 4_576 .
N22 K3 C20 65.8(3) . .
N1 K3 C20 143.0(3) 4_576 .
N21 K3 C20 100.9(3) . .
C33 K3 C20 91.9(4) . .
O22 K3 C28 125.6(3) 4_576 .
O2 K3 C28 97.3(3) . .
O1 K3 C28 150.8(4) 4_576 .
N22 K3 C28 46.7(4) . .
N1 K3 C28 91.9(4) 4_576 .
N21 K3 C28 26.8(3) . .
C33 K3 C28 26.9(4) . .
C20 K3 C28 109.9(4) . .
O22 K3 C40 23.2(2) 4_576 4_576
O2 K3 C40 130.4(3) . 4_576
O1 K3 C40 82.4(2) 4_576 4_576
N22 K3 C40 102.9(3) . 4_576
N1 K3 C40 96.6(3) 4_576 4_576
N21 K3 C40 132.7(3) . 4_576
C33 K3 C40 92.6(3) . 4_576
C20 K3 C40 105.0(3) . 4_576
C28 K3 C40 106.1(3) . 4_576
O22 K3 C7 99.7(3) 4_576 4_576
O2 K3 C7 103.1(3) . 4_576
O1 K3 C7 56.7(3) 4_576 4_576
N22 K3 C7 132.5(3) . 4_576
N1 K3 C7 22.9(3) 4_576 4_576
N21 K3 C7 79.2(3) . 4_576
C33 K3 C7 122.4(4) . 4_576
C20 K3 C7 121.9(4) . 4_576
C28 K3 C7 95.5(4) . 4_576
C40 K3 C7 117.0(3) 4_576 4_576
O22 K3 C39 43.6(3) 4_576 4_576
O2 K3 C39 110.0(3) . 4_576
O1 K3 C39 98.8(3) 4_576 4_576
N22 K3 C39 81.3(3) . 4_576
N1 K3 C39 120.8(3) 4_576 4_576
N21 K3 C39 124.9(3) . 4_576
C33 K3 C39 78.1(3) . 4_576
C20 K3 C39 85.7(4) . 4_576
C28 K3 C39 99.4(4) . 4_576
C40 K3 C39 24.5(3) 4_576 4_576
C7 K3 C39 141.5(4) 4_576 4_576
C1 O1 Tb1 127.0(8) . .
C1 O1 K1 135.8(8) . .
Tb1 O1 K1 91.8(3) . .
C1 O1 K3 106.4(7) . 4_575
Tb1 O1 K3 88.9(3) . 4_575
K1 O1 K3 93.1(3) . 4_575
C20 O2 Tb1 128.5(8) . .
C20 O2 K2 124.8(8) . .
Tb1 O2 K2 103.8(3) . .
C20 O2 K3 88.0(7) . .
Tb1 O2 K3 92.1(3) . .
K2 O2 K3 108.8(3) . .
C7 N1 C8 121.4(11) . .
C7 N1 Tb1 125.1(9) . .
C8 N1 Tb1 112.6(7) . .
C7 N1 K3 92.0(8) . 4_575
C8 N1 K3 106.5(7) . 4_575
Tb1 N1 K3 81.5(3) . 4_575
C13 N2 C14 114.9(11) . .
C13 N2 Tb1 122.1(8) . .
C14 N2 Tb1 110.1(7) . .
O1 C1 C2 121.0(13) . .
O1 C1 C6 121.8(12) . .
C2 C1 C6 116.3(12) . .
O1 C1 K3 52.4(6) . 4_575
C2 C1 K3 129.8(9) . 4_575
C6 C1 K3 83.8(7) . 4_575
C3 C2 C1 125.4(14) . .
C3 C2 K2 72.9(8) . 4_575
C1 C2 K2 91.2(9) . 4_575
C2 C3 C4 118.5(15) . .
C2 C3 K2 84.0(9) . 4_575
C4 C3 K2 74.5(9) . 4_575
C5 C4 C3 119.1(14) . .
C5 C4 K2 84.1(9) . 4_575
C3 C4 K2 80.2(9) . 4_575
C4 C5 C6 121.1(15) . .
C4 C5 K2 71.7(9) . 4_575
C6 C5 K2 88.0(8) . 4_575
C5 C6 C7 116.4(13) . .
C5 C6 C1 118.7(13) . .
C7 C6 C1 124.8(12) . .
N1 C7 C6 126.9(13) . .
N1 C7 K3 65.1(7) . 4_575
C6 C7 K3 88.2(8) . 4_575
C9 C8 N1 123.5(12) . .
C9 C8 C13 119.7(13) . .
N1 C8 C13 116.7(11) . .
C10 C9 C8 120.9(14) . .
C11 C10 C9 118.6(15) . .
C12 C11 C10 121.3(15) . .
C11 C12 C13 123.2(13) . .
N2 C13 C12 129.1(13) . .
N2 C13 C8 114.7(13) . .
C12 C13 C8 116.2(12) . .
N2 C14 C15 111.9(10) . .
N2 C14 C34 108.4(10) . .
C15 C14 C34 112.6(10) . .
C16 C15 C20 122.1(13) . .
C16 C15 C14 117.2(11) . .
C20 C15 C14 120.7(11) . .
C15 C16 C17 121.3(13) . .
C18 C17 C16 118.6(14) . .
C17 C18 C19 119.7(14) . .
C17 C18 K1 115.9(10) . 4_576
C19 C18 K1 90.1(9) . 4_576
C18 C19 C20 123.8(13) . .
C18 C19 K1 65.4(8) . 4_576
C20 C19 K1 131.2(9) . 4_576
C18 C19 K3 124.9(10) . .
C20 C19 K3 62.0(7) . .
K1 C19 K3 74.4(3) 4_576 .
O2 C20 C19 118.9(12) . .
O2 C20 C15 126.7(12) . .
C19 C20 C15 114.3(12) . .
O2 C20 K3 66.5(6) . .
C19 C20 K3 94.1(8) . .
C15 C20 K3 110.3(8) . .
C21 O21 Tb1 129.2(9) . .
C21 O21 K2 123.0(8) . .
Tb1 O21 K2 107.8(4) . .
C40 O22 Tb1 131.2(7) . .
C40 O22 K1 118.9(7) . .
Tb1 O22 K1 97.9(3) . .
C40 O22 K3 104.3(6) . 4_575
Tb1 O22 K3 94.1(3) . 4_575
K1 O22 K3 105.7(3) . 4_575
C27 N21 C28 123.8(13) . .
C27 N21 Tb1 121.3(10) . .
C28 N21 Tb1 112.7(8) . .
C27 N21 K3 119.7(9) . .
C28 N21 K3 78.1(8) . .
Tb1 N21 K3 84.1(3) . .
C27 N21 K1 88.5(8) . .
C28 N21 K1 84.0(8) . .
Tb1 N21 K1 82.7(3) . .
K3 N21 K1 151.7(4) . .
C33 N22 C34 118.2(10) . .
C33 N22 Tb1 120.8(8) . .
C34 N22 Tb1 108.4(7) . .
C33 N22 K3 84.0(7) . .
C34 N22 K3 132.0(8) . .
Tb1 N22 K3 91.1(3) . .
O21 C21 C26 124.4(13) . .
O21 C21 C22 118.3(15) . .
C26 C21 C22 117.3(14) . .
O21 C21 K2 38.6(7) . .
C26 C21 K2 147.6(10) . .
C22 C21 K2 87.1(10) . .
C23 C22 C21 119.8(16) . .
C22 C23 C24 122.6(16) . .
C25 C24 C23 117.7(16) . .
C24 C25 C26 122.2(17) . .
C25 C26 C21 120.3(14) . .
C25 C26 C27 117.8(15) . .
C21 C26 C27 121.8(13) . .
N21 C27 C26 130.5(15) . .
N21 C27 K1 68.8(7) . .
C26 C27 K1 112.2(9) . .
C29 C28 N21 122.8(14) . .
C29 C28 C33 119.0(13) . .
N21 C28 C33 118.0(13) . .
C29 C28 K3 115.5(11) . .
N21 C28 K3 75.1(8) . .
C33 C28 K3 75.2(9) . .
C29 C28 K1 101.4(12) . .
N21 C28 K1 70.4(7) . .
C33 C28 K1 102.5(8) . .
K3 C28 K1 139.1(5) . .
C30 C29 C28 120.0(15) . .
C29 C30 C31 120.5(17) . .
C32 C31 C30 118.8(17) . .
C31 C32 C33 123.6(15) . .
N22 C33 C32 126.1(13) . .
N22 C33 C28 116.3(11) . .
C32 C33 C28 117.6(14) . .
N22 C33 K3 69.6(7) . .
C32 C33 K3 121.5(10) . .
C28 C33 K3 77.9(9) . .
N22 C34 C35 112.9(11) . .
N22 C34 C14 109.5(10) . .
C35 C34 C14 112.6(10) . .
C36 C35 C40 120.8(12) . .
C36 C35 C34 119.6(12) . .
C40 C35 C34 119.5(10) . .
C35 C36 C37 123.2(14) . .
C38 C37 C36 116.2(13) . .
C37 C38 C39 121.4(14) . .
C38 C39 C40 123.0(14) . .
C38 C39 K3 139.8(10) . 4_575
C40 C39 K3 69.7(7) . 4_575
O22 C40 C39 120.0(10) . .
O22 C40 C35 124.8(10) . .
C39 C40 C35 115.3(10) . .
O22 C40 K3 52.6(5) . 4_575
C39 C40 K3 85.8(7) . 4_575
C35 C40 K3 134.1(8) . 4_575
O22 C40 K1 41.6(5) . .
C39 C40 K1 95.2(8) . .
C35 C40 K1 134.5(8) . .
K3 C40 K1 77.8(2) 4_575 .
C45 N41 C41 121.5(10) . .
C45 N41 K1 110.4(7) . .
C41 N41 K1 125.1(7) . .
C50 N42 C46 118.6(19) . .
C50 N42 K1 114.8(16) . .
C46 N42 K1 126.6(11) . .
N41 C41 C42 119.1(6) . .
C43 C42 C41 120.0 . .
C44 C43 C42 120.0 . .
C43 C44 C45 120.0 . .
N41 C45 C44 119.3(6) . .
C47 C46 N42 125(2) . .
C46 C47 C48 119(3) . .
C47 C48 C49 116(3) . .
C50 C49 C48 117(3) . .
N42 C50 C49 124(3) . .
C55 N51 C51 114.0(14) . .
C55 N51 K2 135.2(11) . .
C51 N51 K2 108.0(12) . .
N51 C51 C52 124.8(19) . .
C51 C52 C53 121(2) . .
C54 C53 C52 116.2(19) . .
C53 C54 C55 117.6(17) . .
N51 C55 C54 126.9(13) . .
C56 N52 C60 120.0 . .
C56 N52 K2 102.33(18) . .
C60 N52 K2 132.40(17) . .
C57 C56 N52 120.0 . .
C56 C57 C58 120.0 . .
C59 C58 C57 120.0 . .
C60 C59 C58 120.0 . .
C59 C60 N52 120.0 . .
C56B N52B C60B 119.9 . .
C56B N52B K2 132.0(2) . .
C60B N52B K2 108.1(2) . .
N52B C56B C57B 120.0 . .
C58B C57B C56B 120.0 . .
C57B C58B C59B 119.9 . .
C58B C59B C60B 120.0 . .
N52B C60B C59B 120.0 . .
N52B C60B K2 48.53(17) . .
C59B C60B K2 168.56(16) . .
C61 N61 C65 120.0 . .
C62 C61 N61 120.0 . .
C61 C62 C63 120.0 . .
C64 C63 C62 120.0 . .
C65 C64 C63 120.0 . .
C64 C65 N61 120.0 . .
C66 N62 C70 120.0 . .
C67 C66 N62 120.0 . .
C68 C67 C66 120.0 . .
C67 C68 C69 120.0 . .
C68 C69 C70 120.0 . .
C69 C70 N62 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O21 2.310(9) .
Tb1 N2 2.338(11) .
Tb1 O1 2.357(8) .
Tb1 N22 2.377(10) .
Tb1 O22 2.393(8) .
Tb1 O2 2.403(9) .
Tb1 N21 2.549(11) .
Tb1 N1 2.555(10) .
Tb1 K3 3.662(3) 4_575
Tb1 K1 3.743(4) .
Tb1 K3 3.758(3) .
Tb1 K2 3.963(3) .
K1 O22 2.568(9) .
K1 N42 2.820(10) .
K1 O1 2.834(9) .
K1 N41 2.895(11) .
K1 C18 3.066(15) 4_575
K1 N21 3.084(11) .
K1 C28 3.256(16) .
K1 C27 3.306(14) .
K1 C19 3.372(13) 4_575
K1 C40 3.386(11) .
K1 K3 4.124(5) 4_575
K2 O21 2.592(10) .
K2 N52B 2.621(10) .
K2 O2 2.631(9) .
K2 N51 2.922(14) .
K2 N52 3.015(10) .
K2 C4 3.213(16) 4_576
K2 C3 3.285(15) 4_576
K2 C60B 3.326(9) .
K2 C5 3.366(15) 4_576
K2 C2 3.418(14) 4_576
K2 C21 3.482(16) .
K3 O22 2.605(9) 4_576
K3 O2 2.802(9) .
K3 O1 2.847(8) 4_576
K3 N22 2.865(11) .
K3 N1 3.029(10) 4_576
K3 N21 3.034(11) .
K3 C33 3.040(14) .
K3 C20 3.054(13) .
K3 C28 3.073(18) .
K3 C40 3.179(11) 4_576
K3 C7 3.338(14) 4_576
K3 C39 3.380(14) 4_576
O1 C1 1.295(15) .
O1 K3 2.847(8) 4_575
O2 C20 1.316(15) .
N1 C7 1.300(17) .
N1 C8 1.426(17) .
N1 K3 3.029(10) 4_575
N2 C13 1.364(16) .
N2 C14 1.466(15) .
C1 C2 1.363(19) .
C1 C6 1.456(18) .
C1 K3 3.446(13) 4_575
C2 C3 1.351(19) .
C2 K2 3.418(14) 4_575
C3 C4 1.42(2) .
C3 K2 3.285(15) 4_575
C4 C5 1.39(2) .
C4 K2 3.213(16) 4_575
C5 C6 1.410(18) .
C5 K2 3.366(15) 4_575
C6 C7 1.444(19) .
C7 K3 3.338(14) 4_575
C8 C9 1.406(19) .
C8 C13 1.441(19) .
C9 C10 1.39(2) .
C10 C11 1.37(2) .
C11 C12 1.36(2) .
C12 C13 1.384(19) .
C14 C15 1.538(18) .
C14 C34 1.564(18) .
C15 C16 1.380(18) .
C15 C20 1.408(18) .
C16 C17 1.39(2) .
C17 C18 1.37(2) .
C18 C19 1.395(19) .
C18 K1 3.066(15) 4_576
C19 C20 1.402(18) .
C19 K1 3.372(13) 4_576
O21 C21 1.308(17) .
O22 C40 1.290(12) .
O22 K3 2.605(9) 4_575
N21 C27 1.274(17) .
N21 C28 1.417(17) .
N22 C33 1.360(17) .
N22 C34 1.454(16) .
C21 C26 1.41(2) .
C21 C22 1.43(2) .
C22 C23 1.38(2) .
C23 C24 1.39(3) .
C24 C25 1.36(2) .
C25 C26 1.400(19) .
C26 C27 1.43(2) .
C28 C29 1.40(2) .
C28 C33 1.42(2) .
C29 C30 1.37(2) .
C30 C31 1.41(2) .
C31 C32 1.34(2) .
C32 C33 1.375(19) .
C34 C35 1.557(18) .
C35 C36 1.347(18) .
C35 C40 1.433(16) .
C36 C37 1.42(2) .
C37 C38 1.38(2) .
C38 C39 1.379(19) .
C39 C40 1.405(17) .
C39 K3 3.380(14) 4_575
C40 K3 3.179(11) 4_575
N41 C45 1.375(14) .
N41 C41 1.384(14) .
N42 C50 1.30(3) .
N42 C46 1.35(2) .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C46 C47 1.36(3) .
C47 C48 1.40(5) .
C48 C49 1.50(5) .
C49 C50 1.39(4) .
N51 C55 1.264(16) .
N51 C51 1.33(2) .
C51 C52 1.35(3) .
C52 C53 1.38(3) .
C53 C54 1.34(3) .
C54 C55 1.42(2) .
N52 C56 1.3907 .
N52 C60 1.3910 .
C56 C57 1.3901 .
C57 C58 1.3911 .
C58 C59 1.3904 .
C59 C60 1.3901 .
N52B C56B 1.3895 .
N52B C60B 1.3898 .
C56B C57B 1.3909 .
C57B C58B 1.3894 .
C58B C59B 1.3896 .
C59B C60B 1.3909 .
N61 C61 1.3900 .
N61 C65 1.3900 .
C61 C62 1.3900 .
C62 C63 1.3900 .
C63 C64 1.3900 .
C64 C65 1.3900 .
N62 C66 1.3900 .
N62 C70 1.3900 .
C66 C67 1.3900 .
C67 C68 1.3900 .
C68 C69 1.3900 .
C69 C70 1.3900 .
