#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/28/2012858.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2012858
loop_
_publ_author_name
'Mürner, Hans-Ruedi'
'Scopelliti, Rosario'
'Bünzli, Jean-Claude G.'
_publ_section_title
;Aquachlorobis(4,4',4''-tri-tert-butyl-2,2';6',2''-terpyridine-κ³N)terbium(III)
 diperchlorate ethanol disolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m434
_journal_page_last               m435
_journal_paper_doi               10.1107/S0108270102009939
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac
'[Tb (C27 H35 N3)2 Cl (H2 O)] (Cl O4)2 , 2C2 H6 O'
_chemical_formula_moiety         'C54 H72 Cl N6 O Tb 2+ , 2Cl O4 - , 2C2 H6 O'
_chemical_formula_sum            'C58 H84 Cl3 N6 O11 Tb'
_chemical_formula_weight         1306.58
_chemical_name_systematic
;
Aquachlorobis(4,4',4''-tri-tert-butyl-2,2';6',2''-terpyridine-
κ³N)terbium(III) diperchlorate ethanol disolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90
_cell_angle_beta                 106.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.392(3)
_cell_length_b                   21.233(4)
_cell_length_c                   22.172(4)
_cell_measurement_reflns_used    708
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      12.23
_cell_measurement_theta_min      1.41
_cell_volume                     6481(2)
_computing_cell_refinement
'marHKL (release 1.9.1), based on HKL (Otwinowski & Minor, 1997)'
_computing_data_collection       'MAR345 Software (marresearch, 19??)'
_computing_data_reduction        marHKL
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'MAR345 IPDS'
_diffrn_measurement_method       'φ scan (Δφ = 3°; exp. time 180 s)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_av_sigmaI/netI    0.082
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34863
_diffrn_reflns_theta_full        24.41
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_min         3.24
_diffrn_standards_decay_%        <0.1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.44
_refine_diff_density_min         -1.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         10324
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.112
_refine_ls_R_factor_gt           0.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.1083P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.177
_refine_ls_wR_factor_ref         0.203
_reflns_number_gt                5193
_reflns_number_total             10324
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn1012.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012858
_cod_database_fobs_code          2012858
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Tb1 -0.07277(4) 0.12549(2) 0.116711(18) 0.07378(19) Uani d . 1 . . Tb
Cl1 0.0216(3) 0.08586(15) 0.03852(14) 0.1199(11) Uani d . 1 . . Cl
O1 -0.2160(5) 0.0974(3) 0.0356(3) 0.0889(19) Uani d . 1 . . O
N1 -0.1897(6) 0.0904(3) 0.1750(3) 0.0703(18) Uani d . 1 . . N
N2 -0.0878(6) 0.0064(4) 0.1287(3) 0.0745(19) Uani d . 1 . . N
N3 -0.1372(6) 0.2114(4) 0.1707(3) 0.0731(19) Uani d . 1 . . N
N4 0.0733(5) 0.1957(3) 0.1398(3) 0.0679(17) Uani d . 1 . . N
N5 0.0551(6) 0.1064(3) 0.2195(3) 0.0734(19) Uani d . 1 . . N
N6 -0.0885(6) 0.2188(4) 0.0433(3) 0.0736(19) Uani d . 1 . . N
C1 -0.2437(7) 0.1321(4) 0.1947(3) 0.070(2) Uani d . 1 . . C
C2 -0.3273(7) 0.1174(4) 0.2117(3) 0.069(2) Uani d . 1 . . C
H2 -0.3631 0.1494 0.2250 0.083 Uiso calc R 1 . . H
C3 -0.3567(7) 0.0549(4) 0.2087(4) 0.075(2) Uani d . 1 . . C
C4 -0.2999(7) 0.0114(5) 0.1882(4) 0.078(2) Uani d . 1 . . C
H4 -0.3169 -0.0320 0.1861 0.094 Uiso calc R 1 . . H
C5 -0.2207(7) 0.0301(4) 0.1713(4) 0.071(2) Uani d . 1 . . C
C6 -0.1612(7) -0.0175(4) 0.1492(4) 0.072(2) Uani d . 1 . . C
C7 -0.1793(7) -0.0808(4) 0.1499(4) 0.074(2) Uani d . 1 . . C
H7 -0.2307 -0.0953 0.1652 0.088 Uiso calc R 1 . . H
C8 -0.1238(7) -0.1243(5) 0.1285(4) 0.075(2) Uani d . 1 . . C
C9 -0.0512(8) -0.1007(5) 0.1080(4) 0.082(3) Uani d . 1 . . C
H9 -0.0123 -0.1283 0.0918 0.098 Uiso calc R 1 . . H
C10 -0.0332(8) -0.0367(5) 0.1107(4) 0.086(3) Uani d . 1 . . C
H10 0.0217 -0.0223 0.0991 0.103 Uiso calc R 1 . . H
C11 -0.2066(7) 0.1998(4) 0.2002(4) 0.070(2) Uani d . 1 . . C
C12 -0.2416(7) 0.2461(4) 0.2325(4) 0.074(2) Uani d . 1 . . C
H12 -0.2896 0.2356 0.2526 0.089 Uiso calc R 1 . . H
C13 -0.2066(7) 0.3075(4) 0.2356(4) 0.079(2) Uani d . 1 . . C
C14 -0.1371(7) 0.3196(4) 0.2051(4) 0.073(2) Uani d . 1 . . C
H14 -0.1104 0.3606 0.2057 0.088 Uiso calc R 1 . . H
C15 -0.1075(8) 0.2710(4) 0.1738(4) 0.078(2) Uani d . 1 . . C
H15 -0.0612 0.2811 0.1523 0.094 Uiso calc R 1 . . H
C16 -0.1478(8) -0.1951(5) 0.1237(4) 0.087(3) Uani d . 1 . . C
C17 -0.2323(9) -0.2111(5) 0.1512(5) 0.105(4) Uani d . 1 . . C
H17A -0.2165 -0.1959 0.1948 0.157 Uiso calc R 1 . . H
H17B -0.2418 -0.2569 0.1505 0.157 Uiso calc R 1 . . H
H17C -0.2920 -0.1908 0.1258 0.157 Uiso calc R 1 . . H
C18 -0.0597(10) -0.2326(6) 0.1625(6) 0.120(4) Uani d . 1 . . C
H18A -0.0032 -0.2227 0.1479 0.179 Uiso calc R 1 . . H
H18B -0.0737 -0.2778 0.1572 0.179 Uiso calc R 1 . . H
H18C -0.0456 -0.2214 0.2071 0.179 Uiso calc R 1 . . H
C19 -0.1748(11) -0.2157(6) 0.0546(5) 0.120(4) Uani d . 1 . . C
H19A -0.2406 -0.2011 0.0326 0.181 Uiso calc R 1 . . H
H19B -0.1724 -0.2617 0.0523 0.181 Uiso calc R 1 . . H
H19C -0.1287 -0.1974 0.0345 0.181 Uiso calc R 1 . . H
C20 -0.4454(8) 0.0336(5) 0.2270(4) 0.086(3) Uani d . 1 . . C
C21 -0.4959(9) -0.0231(5) 0.1855(5) 0.103(3) Uani d . 1 . . C
H21A -0.5547 -0.0347 0.1967 0.154 Uiso calc R 1 . . H
H21B -0.4513 -0.0591 0.1929 0.154 Uiso calc R 1 . . H
H21C -0.5134 -0.0111 0.1409 0.154 Uiso calc R 1 . . H
C22 -0.4113(9) 0.0150(6) 0.2957(5) 0.104(3) Uani d . 1 . . C
H22A -0.4663 -0.0014 0.3085 0.156 Uiso calc R 1 . . H
H22B -0.3842 0.0519 0.3213 0.156 Uiso calc R 1 . . H
H22C -0.3613 -0.0177 0.3017 0.156 Uiso calc R 1 . . H
C23 -0.5209(9) 0.0856(6) 0.2193(5) 0.104(3) Uani d . 1 . . C
H23A -0.5425 0.0992 0.1751 0.156 Uiso calc R 1 . . H
H23B -0.4921 0.1214 0.2462 0.156 Uiso calc R 1 . . H
H23C -0.5767 0.0697 0.2316 0.156 Uiso calc R 1 . . H
C24 -0.2465(8) 0.3579(5) 0.2707(5) 0.089(3) Uani d . 1 . . C
C25 -0.3577(8) 0.3634(6) 0.2388(7) 0.114(4) Uani d . 1 . . C
H25A -0.3830 0.4000 0.2559 0.172 Uiso calc R 1 . . H
H25B -0.3900 0.3251 0.2471 0.172 Uiso calc R 1 . . H
H25C -0.3701 0.3686 0.1932 0.172 Uiso calc R 1 . . H
C26 -0.1997(9) 0.4222(5) 0.2672(5) 0.098(3) Uani d . 1 . . C
H26A -0.1299 0.4199 0.2888 0.147 Uiso calc R 1 . . H
H26B -0.2296 0.4541 0.2875 0.147 Uiso calc R 1 . . H
H26C -0.2097 0.4336 0.2229 0.147 Uiso calc R 1 . . H
C27 -0.2256(10) 0.3364(5) 0.3397(5) 0.105(4) Uani d . 1 . . C
H27A -0.1555 0.3310 0.3584 0.158 Uiso calc R 1 . . H
H27B -0.2586 0.2962 0.3411 0.158 Uiso calc R 1 . . H
H27C -0.2495 0.3682 0.3635 0.158 Uiso calc R 1 . . H
C28 0.0793(7) 0.2388(4) 0.0966(3) 0.068(2) Uani d . 1 . . C
C29 0.1668(7) 0.2679(4) 0.0983(4) 0.067(2) Uani d . 1 . . C
H29 0.1689 0.2963 0.0656 0.081 Uiso calc R 1 . . H
C30 0.2508(7) 0.2563(4) 0.1465(3) 0.070(2) Uani d . 1 . . C
C31 0.2419(7) 0.2112(4) 0.1905(4) 0.074(2) Uani d . 1 . . C
H31 0.2975 0.2006 0.2243 0.088 Uiso calc R 1 . . H
C32 0.1550(7) 0.1817(4) 0.1864(3) 0.068(2) Uani d . 1 . . C
C33 0.1443(6) 0.1336(4) 0.2325(3) 0.065(2) Uani d . 1 . . C
C34 0.2188(7) 0.1193(4) 0.2862(3) 0.067(2) Uani d . 1 . . C
H34 0.2802 0.1392 0.2934 0.080 Uiso calc R 1 . . H
C35 0.2041(8) 0.0749(4) 0.3307(4) 0.078(2) Uani d . 1 . . C
C36 0.1138(8) 0.0479(4) 0.3166(4) 0.077(2) Uani d . 1 . . C
H36 0.1004 0.0174 0.3443 0.092 Uiso calc R 1 . . H
C37 0.0404(7) 0.0651(4) 0.2614(4) 0.077(2) Uani d . 1 . . C
H37 -0.0221 0.0466 0.2537 0.092 Uiso calc R 1 . . H
C38 -0.0115(7) 0.2561(4) 0.0478(3) 0.069(2) Uani d . 1 . . C
C39 -0.0169(7) 0.3099(4) 0.0122(3) 0.069(2) Uani d . 1 . . C
H39 0.0396 0.3350 0.0175 0.083 Uiso calc R 1 . . H
C40 -0.1037(7) 0.3282(4) -0.0314(4) 0.072(2) Uani d . 1 . . C
C41 -0.1832(7) 0.2889(5) -0.0373(4) 0.085(3) Uani d . 1 . . C
H41 -0.2438 0.2980 -0.0673 0.101 Uiso calc R 1 . . H
C42 -0.1731(8) 0.2363(5) 0.0010(4) 0.089(3) Uani d . 1 . . C
H42 -0.2289 0.2111 -0.0025 0.107 Uiso calc R 1 . . H
C43 0.2890(7) 0.0588(5) 0.3890(4) 0.083(3) Uani d . 1 . . C
C44 0.3131(9) 0.1193(5) 0.4288(5) 0.105(4) Uani d . 1 . . C
H44A 0.3347 0.1520 0.4047 0.157 Uiso calc R 1 . . H
H44B 0.3649 0.1105 0.4677 0.157 Uiso calc R 1 . . H
H44C 0.2550 0.1338 0.4392 0.157 Uiso calc R 1 . . H
C45 0.3778(8) 0.0387(5) 0.3699(4) 0.093(3) Uani d . 1 . . C
H45A 0.3621 0.0014 0.3429 0.140 Uiso calc R 1 . . H
H45B 0.4311 0.0288 0.4078 0.140 Uiso calc R 1 . . H
H45C 0.3977 0.0731 0.3469 0.140 Uiso calc R 1 . . H
C46 0.2575(9) 0.0069(7) 0.4264(5) 0.122(4) Uani d . 1 . . C
H46A 0.2023 0.0216 0.4399 0.183 Uiso calc R 1 . . H
H46B 0.3116 -0.0038 0.4634 0.183 Uiso calc R 1 . . H
H46C 0.2384 -0.0305 0.3997 0.183 Uiso calc R 1 . . H
C47 0.3453(7) 0.2914(5) 0.1539(4) 0.077(2) Uani d . 1 . . C
C48 0.3672(7) 0.3320(5) 0.2133(4) 0.086(3) Uani d . 1 . . C
H48A 0.3140 0.3619 0.2095 0.129 Uiso calc R 1 . . H
H48B 0.4279 0.3551 0.2183 0.129 Uiso calc R 1 . . H
H48C 0.3737 0.3050 0.2501 0.129 Uiso calc R 1 . . H
C49 0.4274(7) 0.2438(5) 0.1589(4) 0.085(3) Uani d . 1 . . C
H49A 0.4364 0.2182 0.1970 0.128 Uiso calc R 1 . . H
H49B 0.4877 0.2664 0.1613 0.128 Uiso calc R 1 . . H
H49C 0.4106 0.2164 0.1218 0.128 Uiso calc R 1 . . H
C50 0.3381(8) 0.3360(5) 0.0974(4) 0.089(3) Uani d . 1 . . C
H50A 0.3216 0.3115 0.0582 0.134 Uiso calc R 1 . . H
H50B 0.4006 0.3571 0.1031 0.134 Uiso calc R 1 . . H
H50C 0.2875 0.3675 0.0951 0.134 Uiso calc R 1 . . H
C51 -0.1125(8) 0.3885(5) -0.0702(4) 0.081(3) Uani d . 1 . . C
C52 -0.0139(8) 0.4214(5) -0.0607(4) 0.088(3) Uani d . 1 . . C
H52A 0.0124 0.4341 -0.0165 0.132 Uiso calc R 1 . . H
H52B -0.0228 0.4588 -0.0878 0.132 Uiso calc R 1 . . H
H52C 0.0313 0.3923 -0.0719 0.132 Uiso calc R 1 . . H
C53 -0.1555(9) 0.3736(5) -0.1399(4) 0.091(3) Uani d . 1 . . C
H53A -0.1132 0.3438 -0.1531 0.137 Uiso calc R 1 . . H
H53B -0.1610 0.4124 -0.1645 0.137 Uiso calc R 1 . . H
H53C -0.2200 0.3548 -0.1470 0.137 Uiso calc R 1 . . H
C54 -0.1804(9) 0.4336(5) -0.0493(5) 0.099(3) Uani d . 1 . . C
H54A -0.2446 0.4141 -0.0572 0.149 Uiso calc R 1 . . H
H54B -0.1864 0.4730 -0.0730 0.149 Uiso calc R 1 . . H
H54C -0.1537 0.4424 -0.0041 0.149 Uiso calc R 1 . . H
Cl2 0.07942(19) 0.41399(11) 0.16149(10) 0.0797(6) Uani d . 1 . . Cl
O2 0.1298(5) 0.4125(3) 0.1143(3) 0.0850(17) Uani d . 1 . . O
O3 -0.0237(5) 0.4173(4) 0.1293(3) 0.097(2) Uani d . 1 . . O
O4 0.1093(6) 0.4684(3) 0.2006(3) 0.096(2) Uani d . 1 . . O
O5 0.1004(6) 0.3579(3) 0.1994(3) 0.097(2) Uani d . 1 . . O
Cl3 -0.4655(2) 0.27952(16) -0.14365(12) 0.1007(8) Uani d . 1 . . Cl
O6 -0.5624(5) 0.2967(4) -0.1756(3) 0.102(2) Uani d . 1 . . O
O7 -0.4051(6) 0.2874(5) -0.1841(4) 0.122(3) Uani d . 1 . . O
O8 -0.4313(7) 0.3172(7) -0.0898(5) 0.195(6) Uani d . 1 . . O
O9 -0.4643(8) 0.2144(6) -0.1271(4) 0.152(4) Uani d . 1 . . O
O10 -0.1822(9) 0.0132(6) -0.0491(4) 0.169(5) Uani d D 1 . . O
C55 -0.2379(14) -0.0318(7) -0.0800(9) 0.154(6) Uani d D 1 . . C
C56 -0.2901(17) -0.0564(14) -0.0399(10) 0.255(14) Uani d D 1 . . C
O11A -0.419(3) 0.2455(13) 0.0283(14) 0.159(11) Uiso d PD 0.33 A 1 O
C57A -0.365(3) 0.2908(16) 0.0681(16) 0.133(13) Uiso d PD 0.33 A 1 C
C58A -0.399(3) 0.3573(14) 0.0516(17) 0.124(12) Uiso d PD 0.33 A 1 C
O11B -0.3855(18) 0.1319(13) 0.0432(11) 0.119(7) Uiso d PD 0.33 B 2 O
C57B -0.470(3) 0.095(2) 0.0309(15) 0.131(13) Uiso d PD 0.33 B 2 C
C58B -0.533(3) 0.102(3) -0.0355(17) 0.160(18) Uiso d PD 0.33 B 2 C
O11C -0.3915(16) 0.1525(10) -0.0091(9) 0.093(5) Uiso d PD 0.33 C 3 O
C57C -0.453(3) 0.1816(19) 0.024(2) 0.150(16) Uiso d PD 0.33 C 3 C
C58C -0.548(4) 0.143(5) 0.006(5) 0.34(6) Uiso d PD 0.33 C 3 C
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'
Cl Cl 0.1484 0.1585 '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_publ_flag
O1 Tb1 N3 100.6(2) y
O1 Tb1 N4 142.5(2) y
N3 Tb1 N4 82.8(2) y
O1 Tb1 N5 152.7(2) y
N3 Tb1 N5 87.7(2) y
N4 Tb1 N5 63.9(2) y
O1 Tb1 N1 75.6(2) y
N3 Tb1 N1 64.8(2) y
N4 Tb1 N1 135.9(2) y
N5 Tb1 N1 84.8(2) y
O1 Tb1 N6 79.4(2) y
N3 Tb1 N6 76.2(2) y
N4 Tb1 N6 65.1(2) y
N5 Tb1 N6 127.9(2) y
N1 Tb1 N6 127.9(2) y
O1 Tb1 N2 75.5(2) y
N3 Tb1 N2 128.1(2) y
N4 Tb1 N2 131.2(2) y
N5 Tb1 N2 78.9(2) y
N1 Tb1 N2 64.2(2) y
N6 Tb1 N2 147.7(2) y
O1 Tb1 Cl1 85.52(19) y
N3 Tb1 Cl1 151.87(17) y
N4 Tb1 Cl1 76.22(17) y
N5 Tb1 Cl1 99.41(19) y
N1 Tb1 Cl1 142.61(18) y
N6 Tb1 Cl1 78.08(18) y
N2 Tb1 Cl1 80.07(18) y
C1 N1 C5 115.9(8) ?
C1 N1 Tb1 120.8(6) ?
C5 N1 Tb1 120.5(5) ?
C10 N2 C6 115.0(8) ?
C10 N2 Tb1 124.8(6) ?
C6 N2 Tb1 120.0(6) ?
C15 N3 C11 114.5(8) ?
C15 N3 Tb1 124.1(6) ?
C11 N3 Tb1 121.4(6) ?
C28 N4 C32 118.2(8) ?
C28 N4 Tb1 118.8(5) ?
C32 N4 Tb1 121.0(5) ?
C37 N5 C33 117.5(7) ?
C37 N5 Tb1 120.9(6) ?
C33 N5 Tb1 121.4(5) ?
C38 N6 C42 116.4(8) ?
C38 N6 Tb1 119.8(5) ?
C42 N6 Tb1 123.7(6) ?
N1 C1 C2 124.7(8) ?
N1 C1 C11 115.4(8) ?
C2 C1 C11 119.9(8) ?
C3 C2 C1 118.4(9) ?
C3 C2 H2 120.8 ?
C1 C2 H2 120.8 ?
C2 C3 C4 116.7(9) ?
C2 C3 C20 122.8(9) ?
C4 C3 C20 120.5(9) ?
C5 C4 C3 121.0(9) ?
C5 C4 H4 119.5 ?
C3 C4 H4 119.5 ?
N1 C5 C4 123.2(9) ?
N1 C5 C6 116.7(8) ?
C4 C5 C6 120.0(9) ?
N2 C6 C7 122.5(8) ?
N2 C6 C5 115.5(8) ?
C7 C6 C5 122.0(8) ?
C6 C7 C8 121.1(9) ?
C6 C7 H7 119.4 ?
C8 C7 H7 119.4 ?
C9 C8 C7 116.5(9) ?
C9 C8 C16 121.2(9) ?
C7 C8 C16 122.1(9) ?
C8 C9 C10 120.2(10) ?
C8 C9 H9 119.9 ?
C10 C9 H9 119.9 ?
N2 C10 C9 124.5(10) ?
N2 C10 H10 117.7 ?
C9 C10 H10 117.7 ?
N3 C11 C12 122.9(8) ?
N3 C11 C1 114.8(8) ?
C12 C11 C1 122.3(8) ?
C13 C12 C11 120.4(8) ?
C13 C12 H12 119.8 ?
C11 C12 H12 119.8 ?
C14 C13 C12 116.8(8) ?
C14 C13 C24 123.5(9) ?
C12 C13 C24 119.7(8) ?
C15 C14 C13 118.7(9) ?
C15 C14 H14 120.6 ?
C13 C14 H14 120.6 ?
N3 C15 C14 126.7(9) ?
N3 C15 H15 116.7 ?
C14 C15 H15 116.7 ?
C19 C16 C18 109.9(10) ?
C19 C16 C8 109.5(8) ?
C18 C16 C8 109.7(9) ?
C19 C16 C17 109.4(10) ?
C18 C16 C17 106.3(9) ?
C8 C16 C17 112.0(8) ?
C16 C17 H17A 109.5 ?
C16 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C16 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C16 C18 H18A 109.5 ?
C16 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C16 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
C16 C19 H19A 109.5 ?
C16 C19 H19B 109.5 ?
H19A C19 H19B 109.5 ?
C16 C19 H19C 109.5 ?
H19A C19 H19C 109.5 ?
H19B C19 H19C 109.5 ?
C22 C20 C3 107.2(8) ?
C22 C20 C23 108.3(9) ?
C3 C20 C23 112.4(9) ?
C22 C20 C21 110.5(9) ?
C3 C20 C21 110.9(8) ?
C23 C20 C21 107.4(9) ?
C20 C21 H21A 109.5 ?
C20 C21 H21B 109.5 ?
H21A C21 H21B 109.5 ?
C20 C21 H21C 109.5 ?
H21A C21 H21C 109.5 ?
H21B C21 H21C 109.5 ?
C20 C22 H22A 109.5 ?
C20 C22 H22B 109.5 ?
H22A C22 H22B 109.5 ?
C20 C22 H22C 109.5 ?
H22A C22 H22C 109.5 ?
H22B C22 H22C 109.5 ?
C20 C23 H23A 109.5 ?
C20 C23 H23B 109.5 ?
H23A C23 H23B 109.5 ?
C20 C23 H23C 109.5 ?
H23A C23 H23C 109.5 ?
H23B C23 H23C 109.5 ?
C13 C24 C26 111.1(8) ?
C13 C24 C27 107.7(9) ?
C26 C24 C27 110.7(8) ?
C13 C24 C25 108.1(8) ?
C26 C24 C25 108.6(9) ?
C27 C24 C25 110.6(10) ?
C24 C25 H25A 109.5 ?
C24 C25 H25B 109.5 ?
H25A C25 H25B 109.5 ?
C24 C25 H25C 109.5 ?
H25A C25 H25C 109.5 ?
H25B C25 H25C 109.5 ?
C24 C26 H26A 109.5 ?
C24 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C24 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C24 C27 H27A 109.5 ?
C24 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C24 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
N4 C28 C29 121.8(8) ?
N4 C28 C38 117.7(8) ?
C29 C28 C38 120.5(7) ?
C30 C29 C28 121.4(7) ?
C30 C29 H29 119.3 ?
C28 C29 H29 119.3 ?
C29 C30 C31 115.1(8) ?
C29 C30 C47 123.4(7) ?
C31 C30 C47 121.5(8) ?
C32 C31 C30 122.0(8) ?
C32 C31 H31 119.0 ?
C30 C31 H31 119.0 ?
N4 C32 C31 121.4(7) ?
N4 C32 C33 115.8(8) ?
C31 C32 C33 122.7(8) ?
N5 C33 C34 122.4(7) ?
N5 C33 C32 115.3(7) ?
C34 C33 C32 122.2(8) ?
C33 C34 C35 120.5(8) ?
C33 C34 H34 119.8 ?
C35 C34 H34 119.8 ?
C36 C35 C34 116.1(8) ?
C36 C35 C43 124.7(8) ?
C34 C35 C43 119.2(9) ?
C35 C36 C37 120.7(8) ?
C35 C36 H36 119.7 ?
C37 C36 H36 119.7 ?
N5 C37 C36 122.8(9) ?
N5 C37 H37 118.6 ?
C36 C37 H37 118.6 ?
N6 C38 C39 122.6(8) ?
N6 C38 C28 116.2(7) ?
C39 C38 C28 121.0(8) ?
C38 C39 C40 121.2(9) ?
C38 C39 H39 119.4 ?
C40 C39 H39 119.4 ?
C41 C40 C39 116.3(8) ?
C41 C40 C51 121.3(8) ?
C39 C40 C51 122.4(8) ?
C42 C41 C40 119.4(9) ?
C42 C41 H41 120.3 ?
C40 C41 H41 120.3 ?
N6 C42 C41 124.0(9) ?
N6 C42 H42 118.0 ?
C41 C42 H42 118.0 ?
C45 C43 C46 110.9(9) ?
C45 C43 C35 110.9(7) ?
C46 C43 C35 109.1(9) ?
C45 C43 C44 109.0(9) ?
C46 C43 C44 110.2(9) ?
C35 C43 C44 106.7(8) ?
C43 C44 H44A 109.5 ?
C43 C44 H44B 109.5 ?
H44A C44 H44B 109.5 ?
C43 C44 H44C 109.5 ?
H44A C44 H44C 109.5 ?
H44B C44 H44C 109.5 ?
C43 C45 H45A 109.5 ?
C43 C45 H45B 109.5 ?
H45A C45 H45B 109.5 ?
C43 C45 H45C 109.5 ?
H45A C45 H45C 109.5 ?
H45B C45 H45C 109.5 ?
C43 C46 H46A 109.5 ?
C43 C46 H46B 109.5 ?
H46A C46 H46B 109.5 ?
C43 C46 H46C 109.5 ?
H46A C46 H46C 109.5 ?
H46B C46 H46C 109.5 ?
C30 C47 C48 108.8(7) ?
C30 C47 C49 109.4(8) ?
C48 C47 C49 110.4(7) ?
C30 C47 C50 111.5(7) ?
C48 C47 C50 107.5(8) ?
C49 C47 C50 109.3(8) ?
C47 C48 H48A 109.5 ?
C47 C48 H48B 109.5 ?
H48A C48 H48B 109.5 ?
C47 C48 H48C 109.5 ?
H48A C48 H48C 109.5 ?
H48B C48 H48C 109.5 ?
C47 C49 H49A 109.5 ?
C47 C49 H49B 109.5 ?
H49A C49 H49B 109.5 ?
C47 C49 H49C 109.5 ?
H49A C49 H49C 109.5 ?
H49B C49 H49C 109.5 ?
C47 C50 H50A 109.5 ?
C47 C50 H50B 109.5 ?
H50A C50 H50B 109.5 ?
C47 C50 H50C 109.5 ?
H50A C50 H50C 109.5 ?
H50B C50 H50C 109.5 ?
C53 C51 C40 109.8(8) ?
C53 C51 C54 109.3(8) ?
C40 C51 C54 107.9(8) ?
C53 C51 C52 108.6(8) ?
C40 C51 C52 112.5(8) ?
C54 C51 C52 108.6(9) ?
C51 C52 H52A 109.5 ?
C51 C52 H52B 109.5 ?
H52A C52 H52B 109.5 ?
C51 C52 H52C 109.5 ?
H52A C52 H52C 109.5 ?
H52B C52 H52C 109.5 ?
C51 C53 H53A 109.5 ?
C51 C53 H53B 109.5 ?
H53A C53 H53B 109.5 ?
C51 C53 H53C 109.5 ?
H53A C53 H53C 109.5 ?
H53B C53 H53C 109.5 ?
C51 C54 H54A 109.5 ?
C51 C54 H54B 109.5 ?
H54A C54 H54B 109.5 ?
C51 C54 H54C 109.5 ?
H54A C54 H54C 109.5 ?
H54B C54 H54C 109.5 ?
O4 Cl2 O2 109.4(4) ?
O4 Cl2 O5 109.8(4) ?
O2 Cl2 O5 110.1(4) ?
O4 Cl2 O3 110.0(5) ?
O2 Cl2 O3 107.7(4) ?
O5 Cl2 O3 109.8(5) ?
O8 Cl3 O6 109.2(6) ?
O8 Cl3 O7 109.9(7) ?
O6 Cl3 O7 110.3(5) ?
O8 Cl3 O9 111.1(8) ?
O6 Cl3 O9 108.3(6) ?
O7 Cl3 O9 108.0(6) ?
O10 C55 C56 107.3(17) ?
O11A C57A C58A 114(2) ?
O11B C57B C58B 112(2) ?
O11C C57C C58C 106(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Tb1 O1 . 2.383(6) y
Tb1 N3 . 2.503(7) y
Tb1 N4 . 2.506(7) y
Tb1 N5 . 2.510(7) y
Tb1 N1 . 2.515(7) y
Tb1 N6 . 2.531(7) y
Tb1 N2 . 2.558(8) y
Tb1 Cl1 . 2.633(3) y
N1 C1 . 1.333(11) ?
N1 C5 . 1.351(11) ?
N2 C10 . 1.341(13) ?
N2 C6 . 1.365(11) ?
N3 C15 . 1.331(11) ?
N3 C11 . 1.366(11) ?
N4 C28 . 1.344(10) ?
N4 C32 . 1.351(11) ?
N5 C37 . 1.339(11) ?
N5 C33 . 1.358(11) ?
N6 C38 . 1.343(11) ?
N6 C42 . 1.354(12) ?
C1 C2 . 1.397(13) ?
C1 C11 . 1.525(12) ?
C2 C3 . 1.388(12) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.395(13) ?
C3 C20 . 1.517(13) ?
C4 C5 . 1.360(12) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.495(12) ?
C6 C7 . 1.371(12) ?
C7 C8 . 1.392(13) ?
C7 H7 . 0.9500 ?
C8 C9 . 1.351(14) ?
C8 C16 . 1.539(13) ?
C9 C10 . 1.382(14) ?
C9 H9 . 0.9500 ?
C10 H10 . 0.9500 ?
C11 C12 . 1.395(12) ?
C12 C13 . 1.393(13) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.385(13) ?
C13 C24 . 1.530(14) ?
C14 C15 . 1.377(12) ?
C14 H14 . 0.9500 ?
C15 H15 . 0.9500 ?
C16 C19 . 1.530(13) ?
C16 C18 . 1.532(15) ?
C16 C17 . 1.549(15) ?
C17 H17A . 0.9800 ?
C17 H17B . 0.9800 ?
C17 H17C . 0.9800 ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C22 . 1.511(13) ?
C20 C23 . 1.524(15) ?
C20 C21 . 1.559(14) ?
C21 H21A . 0.9800 ?
C21 H21B . 0.9800 ?
C21 H21C . 0.9800 ?
C22 H22A . 0.9800 ?
C22 H22B . 0.9800 ?
C22 H22C . 0.9800 ?
C23 H23A . 0.9800 ?
C23 H23B . 0.9800 ?
C23 H23C . 0.9800 ?
C24 C26 . 1.535(14) ?
C24 C27 . 1.539(14) ?
C24 C25 . 1.553(16) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 H27A . 0.9800 ?
C27 H27B . 0.9800 ?
C27 H27C . 0.9800 ?
C28 C29 . 1.395(12) ?
C28 C38 . 1.479(12) ?
C29 C30 . 1.382(12) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.400(12) ?
C30 C47 . 1.517(13) ?
C31 C32 . 1.378(12) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.485(11) ?
C33 C34 . 1.384(12) ?
C34 C35 . 1.425(12) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.370(13) ?
C35 C43 . 1.535(13) ?
C36 C37 . 1.412(13) ?
C36 H36 . 0.9500 ?
C37 H37 . 0.9500 ?
C38 C39 . 1.378(12) ?
C39 C40 . 1.394(12) ?
C39 H39 . 0.9500 ?
C40 C41 . 1.392(13) ?
C40 C51 . 1.527(13) ?
C41 C42 . 1.384(14) ?
C41 H41 . 0.9500 ?
C42 H42 . 0.9500 ?
C43 C45 . 1.519(14) ?
C43 C46 . 1.526(15) ?
C43 C44 . 1.539(14) ?
C44 H44A . 0.9800 ?
C44 H44B . 0.9800 ?
C44 H44C . 0.9800 ?
C45 H45A . 0.9800 ?
C45 H45B . 0.9800 ?
C45 H45C . 0.9800 ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
C47 C48 . 1.528(13) ?
C47 C49 . 1.534(13) ?
C47 C50 . 1.550(12) ?
C48 H48A . 0.9800 ?
C48 H48B . 0.9800 ?
C48 H48C . 0.9800 ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
C50 H50A . 0.9800 ?
C50 H50B . 0.9800 ?
C50 H50C . 0.9800 ?
C51 C53 . 1.521(12) ?
C51 C54 . 1.534(14) ?
C51 C52 . 1.539(14) ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
C53 H53A . 0.9800 ?
C53 H53B . 0.9800 ?
C53 H53C . 0.9800 ?
C54 H54A . 0.9800 ?
C54 H54B . 0.9800 ?
C54 H54C . 0.9800 ?
Cl2 O4 . 1.434(7) ?
Cl2 O2 . 1.435(6) ?
Cl2 O5 . 1.438(7) ?
Cl2 O3 . 1.449(8) ?
Cl3 O8 . 1.402(9) ?
Cl3 O6 . 1.416(7) ?
Cl3 O7 . 1.428(8) ?
Cl3 O9 . 1.430(11) ?
O10 C55 . 1.306(13) ?
C55 C56 . 1.422(17) ?
O11A C57A . 1.383(19) ?
C57A C58A . 1.506(19) ?
O11B C57B . 1.403(19) ?
C57B C58B . 1.492(19) ?
O11C C57C . 1.45(4) ?
C57C C58C . 1.54(2) ?
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
O1 Tb1 N1 C1 -95.7(6)
N3 Tb1 N1 C1 13.6(6)
N4 Tb1 N1 C1 60.2(7)
N5 Tb1 N1 C1 103.5(6)
N6 Tb1 N1 C1 -31.8(7)
N2 Tb1 N1 C1 -176.3(7)
Cl1 Tb1 N1 C1 -157.8(5)
O1 Tb1 N1 C5 64.8(6)
N3 Tb1 N1 C5 174.1(7)
N4 Tb1 N1 C5 -139.3(6)
N5 Tb1 N1 C5 -96.0(6)
N6 Tb1 N1 C5 128.7(6)
N2 Tb1 N1 C5 -15.8(6)
Cl1 Tb1 N1 C5 2.7(8)
O1 Tb1 N2 C10 104.6(7)
N3 Tb1 N2 C10 -163.1(6)
N4 Tb1 N2 C10 -45.0(8)
N5 Tb1 N2 C10 -85.0(7)
N1 Tb1 N2 C10 -174.6(7)
N6 Tb1 N2 C10 64.7(9)
Cl1 Tb1 N2 C10 16.7(7)
O1 Tb1 N2 C6 -69.1(6)
N3 Tb1 N2 C6 23.2(7)
N4 Tb1 N2 C6 141.3(6)
N5 Tb1 N2 C6 101.3(6)
N1 Tb1 N2 C6 11.7(6)
N6 Tb1 N2 C6 -109.0(7)
Cl1 Tb1 N2 C6 -157.0(6)
O1 Tb1 N3 C15 -116.9(7)
N4 Tb1 N3 C15 25.3(7)
N5 Tb1 N3 C15 89.3(7)
N1 Tb1 N3 C15 174.6(7)
N6 Tb1 N3 C15 -40.8(7)
N2 Tb1 N3 C15 163.3(6)
Cl1 Tb1 N3 C15 -16.4(9)
O1 Tb1 N3 C11 63.6(6)
N4 Tb1 N3 C11 -154.2(6)
N5 Tb1 N3 C11 -90.2(6)
N1 Tb1 N3 C11 -4.8(6)
N6 Tb1 N3 C11 139.8(7)
N2 Tb1 N3 C11 -16.2(7)
Cl1 Tb1 N3 C11 164.1(5)
O1 Tb1 N4 C28 7.0(8)
N3 Tb1 N4 C28 -91.0(6)
N5 Tb1 N4 C28 178.0(7)
N1 Tb1 N4 C28 -132.5(6)
N6 Tb1 N4 C28 -13.0(6)
N2 Tb1 N4 C28 133.3(6)
Cl1 Tb1 N4 C28 70.1(6)
O1 Tb1 N4 C32 -156.9(5)
N3 Tb1 N4 C32 105.1(6)
N5 Tb1 N4 C32 14.1(5)
N1 Tb1 N4 C32 63.6(7)
N6 Tb1 N4 C32 -176.8(6)
N2 Tb1 N4 C32 -30.5(7)
Cl1 Tb1 N4 C32 -93.8(6)
O1 Tb1 N5 C37 -18.2(10)
N3 Tb1 N5 C37 90.7(7)
N4 Tb1 N5 C37 173.8(7)
N1 Tb1 N5 C37 25.8(7)
N6 Tb1 N5 C37 161.1(6)
N2 Tb1 N5 C37 -38.9(7)
Cl1 Tb1 N5 C37 -116.7(7)
O1 Tb1 N5 C33 156.5(6)
N3 Tb1 N5 C33 -94.6(7)
N4 Tb1 N5 C33 -11.5(6)
N1 Tb1 N5 C33 -159.5(7)
N6 Tb1 N5 C33 -24.2(8)
N2 Tb1 N5 C33 135.8(7)
Cl1 Tb1 N5 C33 58.0(6)
O1 Tb1 N6 C38 -161.7(6)
N3 Tb1 N6 C38 94.5(6)
N4 Tb1 N6 C38 6.2(6)
N5 Tb1 N6 C38 18.7(7)
N1 Tb1 N6 C38 136.1(6)
N2 Tb1 N6 C38 -122.4(7)
Cl1 Tb1 N6 C38 -74.0(6)
O1 Tb1 N6 C42 22.4(7)
N3 Tb1 N6 C42 -81.4(7)
N4 Tb1 N6 C42 -169.8(8)
N5 Tb1 N6 C42 -157.3(7)
N1 Tb1 N6 C42 -39.8(8)
N2 Tb1 N6 C42 61.7(9)
Cl1 Tb1 N6 C42 110.0(7)
C5 N1 C1 C2 0.6(11)
Tb1 N1 C1 C2 162.0(6)
C5 N1 C1 C11 178.5(7)
Tb1 N1 C1 C11 -20.1(9)
N1 C1 C2 C3 0.6(12)
C11 C1 C2 C3 -177.2(7)
C1 C2 C3 C4 -0.4(11)
C1 C2 C3 C20 179.1(8)
C2 C3 C4 C5 -1.0(12)
C20 C3 C4 C5 179.5(8)
C1 N1 C5 C4 -2.1(12)
Tb1 N1 C5 C4 -163.5(6)
C1 N1 C5 C6 179.9(7)
Tb1 N1 C5 C6 18.5(10)
C3 C4 C5 N1 2.3(13)
C3 C4 C5 C6 -179.7(8)
C10 N2 C6 C7 -1.7(12)
Tb1 N2 C6 C7 172.6(6)
C10 N2 C6 C5 178.1(7)
Tb1 N2 C6 C5 -7.6(9)
N1 C5 C6 N2 -6.9(11)
C4 C5 C6 N2 175.1(8)
N1 C5 C6 C7 173.0(8)
C4 C5 C6 C7 -5.1(12)
N2 C6 C7 C8 -0.9(13)
C5 C6 C7 C8 179.2(8)
C6 C7 C8 C9 0.8(13)
C6 C7 C8 C16 -175.0(8)
C7 C8 C9 C10 1.9(14)
C16 C8 C9 C10 177.7(8)
C6 N2 C10 C9 4.6(13)
Tb1 N2 C10 C9 -169.3(6)
C8 C9 C10 N2 -4.9(15)
C15 N3 C11 C12 -1.8(12)
Tb1 N3 C11 C12 177.7(6)
C15 N3 C11 C1 177.8(7)
Tb1 N3 C11 C1 -2.7(9)
N1 C1 C11 N3 14.7(10)
C2 C1 C11 N3 -167.3(7)
N1 C1 C11 C12 -165.8(8)
C2 C1 C11 C12 12.3(12)
N3 C11 C12 C13 0.5(13)
C1 C11 C12 C13 -179.1(8)
C11 C12 C13 C14 0.4(13)
C11 C12 C13 C24 179.4(9)
C12 C13 C14 C15 0.2(13)
C24 C13 C14 C15 -178.7(9)
C11 N3 C15 C14 2.5(13)
Tb1 N3 C15 C14 -177.0(7)
C13 C14 C15 N3 -1.8(15)
C9 C8 C16 C19 -59.6(13)
C7 C8 C16 C19 116.0(11)
C9 C8 C16 C18 61.1(12)
C7 C8 C16 C18 -123.3(11)
C9 C8 C16 C17 178.8(9)
C7 C8 C16 C17 -5.6(12)
C2 C3 C20 C22 -92.6(10)
C4 C3 C20 C22 86.9(10)
C2 C3 C20 C23 26.3(12)
C4 C3 C20 C23 -154.2(9)
C2 C3 C20 C21 146.6(9)
C4 C3 C20 C21 -33.9(12)
C14 C13 C24 C26 0.1(14)
C12 C13 C24 C26 -178.8(9)
C14 C13 C24 C27 -121.3(10)
C12 C13 C24 C27 59.8(12)
C14 C13 C24 C25 119.1(11)
C12 C13 C24 C25 -59.8(12)
C32 N4 C28 C29 1.0(11)
Tb1 N4 C28 C29 -163.3(6)
C32 N4 C28 C38 -177.0(7)
Tb1 N4 C28 C38 18.7(9)
N4 C28 C29 C30 -3.5(12)
C38 C28 C29 C30 174.4(7)
C28 C29 C30 C31 3.5(12)
C28 C29 C30 C47 -174.0(8)
C29 C30 C31 C32 -1.4(12)
C47 C30 C31 C32 176.2(8)
C28 N4 C32 C31 1.2(12)
Tb1 N4 C32 C31 165.1(6)
C28 N4 C32 C33 -179.6(7)
Tb1 N4 C32 C33 -15.6(9)
C30 C31 C32 N4 -1.0(13)
C30 C31 C32 C33 179.8(8)
C37 N5 C33 C34 1.0(12)
Tb1 N5 C33 C34 -173.9(6)
C37 N5 C33 C32 -176.6(7)
Tb1 N5 C33 C32 8.6(10)
N4 C32 C33 N5 4.5(11)
C31 C32 C33 N5 -176.3(8)
N4 C32 C33 C34 -173.0(7)
C31 C32 C33 C34 6.2(12)
N5 C33 C34 C35 -0.3(12)
C32 C33 C34 C35 177.0(8)
C33 C34 C35 C36 0.4(12)
C33 C34 C35 C43 178.4(8)
C34 C35 C36 C37 -1.3(13)
C43 C35 C36 C37 -179.1(9)
C33 N5 C37 C36 -1.8(13)
Tb1 N5 C37 C36 173.1(6)
C35 C36 C37 N5 2.0(14)
C42 N6 C38 C39 0.7(12)
Tb1 N6 C38 C39 -175.5(6)
C42 N6 C38 C28 176.6(8)
Tb1 N6 C38 C28 0.4(10)
N4 C28 C38 N6 -12.5(11)
C29 C28 C38 N6 169.4(7)
N4 C28 C38 C39 163.4(8)
C29 C28 C38 C39 -14.6(12)
N6 C38 C39 C40 -0.8(13)
C28 C38 C39 C40 -176.5(7)
C38 C39 C40 C41 -0.7(12)
C38 C39 C40 C51 178.3(8)
C39 C40 C41 C42 2.2(14)
C51 C40 C41 C42 -176.8(9)
C38 N6 C42 C41 1.0(14)
Tb1 N6 C42 C41 177.0(8)
C40 C41 C42 N6 -2.5(16)
C36 C35 C43 C45 124.6(10)
C34 C35 C43 C45 -53.3(12)
C36 C35 C43 C46 2.2(14)
C34 C35 C43 C46 -175.6(9)
C36 C35 C43 C44 -116.8(11)
C34 C35 C43 C44 65.4(11)
C29 C30 C47 C48 112.6(9)
C31 C30 C47 C48 -64.8(11)
C29 C30 C47 C49 -126.7(9)
C31 C30 C47 C49 55.9(10)
C29 C30 C47 C50 -5.7(12)
C31 C30 C47 C50 176.9(8)
C41 C40 C51 C53 -53.6(12)
C39 C40 C51 C53 127.4(9)
C41 C40 C51 C54 65.5(11)
C39 C40 C51 C54 -113.5(10)
C41 C40 C51 C52 -174.7(9)
C39 C40 C51 C52 6.3(12)
