#------------------------------------------------------------------------------
#$Date: 2016-05-06 04:37:58 +0300 (Fri, 06 May 2016) $
#$Revision: 182720 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/88/7038857.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_7038857
loop_
_publ_author_name
'Murashima, Kensuke'
'Karasawa, Satoru'
'Yoza, Kenji'
'Inagaki, Yuji'
'Koga, Noboru'
_publ_section_title
;
 3- and 4-(α-diazobenzyl)pyridine-N-oxides as photoresponsive magnetic
 couplers for 2p-4f heterospin systems: formation of carbene-Tb(III) and
 carbene-Dy(III) single-molecule magnets.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7067
_journal_page_last               7077
_journal_paper_doi               10.1039/c6dt00420b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C74 H44 Cl6 F18 N6 O14 S6 Tb2'
_chemical_formula_weight         2306.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-29 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 96.1740(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.9961(9)
_cell_length_b                   16.7164(10)
_cell_length_c                   17.1809(10)
_cell_measurement_reflns_used    9897
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.68
_cell_volume                     4281.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0146
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20974
_diffrn_reflns_theta_full        25.54
_diffrn_reflns_theta_max         25.54
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         7976
_refine_ls_number_restraints     1374
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0638P)²+16.0476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                7204
_reflns_number_total             7976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00420b2.cif
_cod_data_source_block           2d_Tb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038855--7038859.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7038857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.4906(3) 0.7194(3) 0.3496(3) 0.0379(9) Uani 1 1 d U . .
H1A H 0.5128 0.7501 0.3109 0.046 Uiso 1 1 calc R . .
C2 C 0.4617(3) 0.5146(3) 0.2984(2) 0.0370(9) Uani 1 1 d U A .
H2A H 0.5093 0.5499 0.3090 0.044 Uiso 1 1 calc R . .
C012 C 0.3241(4) 0.4072(3) 0.2694(3) 0.0448(11) Uani 1 1 d U . .
H01A H 0.2779 0.3700 0.2606 0.054 Uiso 1 1 calc R . .
C014 C 0.2009(4) 0.4784(3) 0.5638(3) 0.0496(12) Uani 1 1 d U . .
H01B H 0.1463 0.4630 0.5801 0.060 Uiso 1 1 calc R . .
C015 C 0.3654(3) 0.4183(3) 0.3435(3) 0.0421(10) Uani 1 1 d U A .
H01C H 0.3480 0.3881 0.3848 0.051 Uiso 1 1 calc R . .
C016 C 0.3506(3) 0.4513(3) 0.2066(2) 0.0427(10) Uani 1 1 d U A .
C017 C 0.3081(3) 0.7241(3) 0.6538(3) 0.0462(11) Uani 1 1 d U . .
H01D H 0.2807 0.7496 0.6931 0.055 Uiso 1 1 calc R . .
C019 C 0.3972(3) 0.7015(3) 0.6683(3) 0.0454(11) Uani 1 1 d U B .
C020 C 0.4486(4) 0.7255(4) 0.7470(3) 0.0554(13) Uani 1 1 d U . .
C021 C 0.6382(3) 0.7432(4) 0.4265(3) 0.0543(13) Uani 1 1 d U . .
C022 C 0.3073(4) 0.4413(3) 0.1276(3) 0.0512(12) Uani 1 1 d U . .
C023 C 0.2610(5) 0.4687(4) 0.7036(4) 0.0706(16) Uani 1 1 d U . .
C024 C 0.5447(3) 0.7045(3) 0.4185(3) 0.0405(10) Uani 1 1 d U B .
C1A C 0.3133(5) 0.4859(3) 0.0582(3) 0.0494(18) Uani 0.594(5) 1 d PGU A -1
C2A C 0.3117(4) 0.5690(3) 0.0608(2) 0.0396(16) Uani 0.594(5) 1 d PGU A -1
H2AA H 0.3030 0.5950 0.1072 0.048 Uiso 0.594(5) 1 calc PR A -1
C3A C 0.3232(4) 0.6131(3) -0.0060(3) 0.0468(17) Uani 0.594(5) 1 d PGU A -1
H3AA H 0.3222 0.6687 -0.0042 0.056 Uiso 0.594(5) 1 calc PR A -1
C4A C 0.3363(5) 0.5742(4) -0.0753(3) 0.061(2) Uani 0.594(5) 1 d PGU A -1
H4AA H 0.3440 0.6037 -0.1200 0.073 Uiso 0.594(5) 1 calc PR A -1
C5A C 0.3378(5) 0.4911(4) -0.0779(3) 0.071(2) Uani 0.594(5) 1 d PGU A -1
H5AA H 0.3465 0.4650 -0.1243 0.085 Uiso 0.594(5) 1 calc PR A -1
C6A C 0.3263(5) 0.4469(3) -0.0112(3) 0.066(2) Uani 0.594(5) 1 d PGU A -1
H6AA H 0.3273 0.3913 -0.0129 0.079 Uiso 0.594(5) 1 calc PR A -1
C1B C 0.3423(6) 0.4847(6) 0.0556(4) 0.044(2) Uani 0.406(5) 1 d PGU A -2
C2B C 0.2830(5) 0.5305(6) 0.0063(5) 0.056(2) Uani 0.406(5) 1 d PGU A -2
H2BA H 0.2248 0.5390 0.0185 0.067 Uiso 0.406(5) 1 calc PR A -2
C3B C 0.3106(6) 0.5635(6) -0.0614(5) 0.061(2) Uani 0.406(5) 1 d PGU A -2
H3BA H 0.2710 0.5942 -0.0944 0.073 Uiso 0.406(5) 1 calc PR A -2
C4B C 0.3975(6) 0.5508(6) -0.0797(4) 0.060(2) Uani 0.406(5) 1 d PGU A -2
H4BA H 0.4160 0.5729 -0.1250 0.072 Uiso 0.406(5) 1 calc PR A -2
C5B C 0.4568(5) 0.5050(6) -0.0305(5) 0.060(3) Uani 0.406(5) 1 d PGU A -2
H5BA H 0.5150 0.4965 -0.0427 0.072 Uiso 0.406(5) 1 calc PR A -2
C6B C 0.4292(5) 0.4719(6) 0.0372(5) 0.054(3) Uani 0.406(5) 1 d PGU A -2
H6BA H 0.4688 0.4413 0.0702 0.065 Uiso 0.406(5) 1 calc PR A -2
C11C C 0.2577(3) 0.7095(3) 0.5810(3) 0.0407(10) Uani 1 1 d U B .
C12C C 0.1655(3) 0.7392(3) 0.5648(2) 0.0420(10) Uani 1 1 d DU . .
C13C C 0.1111(7) 0.7804(9) 0.6108(5) 0.0529(19) Uani 0.825(6) 1 d PDU B 1
H13A H 0.1293 0.7960 0.6620 0.063 Uiso 0.825(6) 1 calc PR B 1
C14C C 0.0265(6) 0.7963(7) 0.5727(4) 0.0578(17) Uani 0.825(6) 1 d PDU B 1
H14A H -0.0190 0.8214 0.5964 0.069 Uiso 0.825(6) 1 calc PR B 1
C15C C 0.0175(5) 0.7712(5) 0.4968(4) 0.0544(17) Uani 0.825(6) 1 d PDU B 1
H15A H -0.0337 0.7793 0.4620 0.065 Uiso 0.825(6) 1 calc PR B 1
C13D C 0.1100(14) 0.716(2) 0.4994(13) 0.049(3) Uani 0.175(6) 1 d PDU B 2
H13B H 0.1261 0.6796 0.4623 0.058 Uiso 0.175(6) 1 calc PR B 2
C14D C 0.0267(18) 0.753(3) 0.4959(16) 0.053(3) Uani 0.175(6) 1 d PDU B 2
H14B H -0.0194 0.7455 0.4560 0.063 Uiso 0.175(6) 1 calc PR B 2
C15D C 0.021(3) 0.803(3) 0.5581(17) 0.055(3) Uani 0.175(6) 1 d PDU B 2
H15B H -0.0233 0.8413 0.5607 0.066 Uiso 0.175(6) 1 calc PR B 2
C11E C 0.2068(3) 0.4902(3) 0.4829(3) 0.0415(10) Uani 1 1 d U C .
C12E C 0.1284(3) 0.4696(3) 0.4273(3) 0.0440(10) Uani 1 1 d DU . .
C13E C 0.0493(5) 0.4313(6) 0.4394(5) 0.0555(17) Uani 0.893(6) 1 d PDU C 1
H13C H 0.0365 0.4139 0.4884 0.067 Uiso 0.893(6) 1 calc PR C 1
C14E C -0.0090(4) 0.4214(7) 0.3721(5) 0.061(2) Uani 0.893(6) 1 d PDU C 1
H14C H -0.0638 0.3950 0.3707 0.073 Uiso 0.893(6) 1 calc PR C 1
C15E C 0.0223(4) 0.4542(4) 0.3082(4) 0.0578(18) Uani 0.893(6) 1 d PDU C 1
H15E H -0.0086 0.4539 0.2583 0.069 Uiso 0.893(6) 1 calc PR C 1
C13F C 0.118(3) 0.479(4) 0.3472(9) 0.053(3) Uani 0.107(6) 1 d PDU C 2
H13D H 0.1638 0.4891 0.3162 0.063 Uiso 0.107(6) 1 calc PR C 2
C14F C 0.028(3) 0.471(5) 0.320(2) 0.056(3) Uani 0.107(6) 1 d PDU C 2
H14D H 0.0018 0.4905 0.2724 0.067 Uiso 0.107(6) 1 calc PR C 2
C15F C -0.019(3) 0.430(7) 0.371(3) 0.058(3) Uani 0.107(6) 1 d PDU C 2
H15F H -0.0779 0.4138 0.3603 0.070 Uiso 0.107(6) 1 calc PR C 2
C11G C 0.4021(3) 0.6887(3) 0.3367(2) 0.0321(8) Uani 1 1 d U C .
C12G C 0.3465(3) 0.7095(3) 0.2641(2) 0.0357(9) Uani 1 1 d DU . .
C13G C 0.3659(4) 0.7544(4) 0.2006(3) 0.0411(12) Uani 0.951(5) 1 d PDU D 1
H13E H 0.4211 0.7790 0.1977 0.049 Uiso 0.951(5) 1 calc PR D 1
C14G C 0.2947(4) 0.7593(4) 0.1413(3) 0.0490(17) Uani 0.951(5) 1 d PDU D 1
H14E H 0.2974 0.7872 0.0947 0.059 Uiso 0.951(5) 1 calc PR D 1
C15G C 0.2215(4) 0.7190(4) 0.1595(3) 0.0562(18) Uani 0.951(5) 1 d PDU D 1
H15I H 0.1680 0.7159 0.1268 0.067 Uiso 0.951(5) 1 calc PR D 1
C13H C 0.256(2) 0.697(7) 0.247(6) 0.046(3) Uani 0.049(5) 1 d PDU D 2
H13F H 0.2214 0.6666 0.2779 0.055 Uiso 0.049(5) 1 calc PR D 2
C14H C 0.221(3) 0.734(8) 0.178(5) 0.049(3) Uani 0.049(5) 1 d PDU D 2
H14F H 0.1608 0.7321 0.1579 0.058 Uiso 0.049(5) 1 calc PR D 2
C15H C 0.284(4) 0.775(10) 0.143(6) 0.048(3) Uani 0.049(5) 1 d PDU D 2
H15G H 0.2740 0.8002 0.0949 0.058 Uiso 0.049(5) 1 calc PR D 2
C1S C 0.4645(4) 0.9330(5) 0.6207(6) 0.095(3) Uani 0.687(7) 1 d PDU E 1
H1SA H 0.4504 0.9115 0.6710 0.114 Uiso 0.687(7) 1 calc PR E 1
C1T C 0.4854(8) 0.9480(8) 0.5668(8) 0.067(4) Uani 0.313(7) 1 d PDU E 2
H1TA H 0.4778 0.9798 0.5186 0.080 Uiso 0.313(7) 1 calc PR E 2
C00U C 0.4219(3) 0.5048(3) 0.2226(2) 0.0401(10) Uani 1 1 d U . .
H00A H 0.4426 0.5339 0.1821 0.048 Uiso 1 1 calc R A .
C00Z C 0.2726(4) 0.4888(3) 0.6184(3) 0.0539(12) Uani 1 1 d U B .
Cl1S Cl 0.4011(3) 1.0214(2) 0.59958(19) 0.1050(14) Uani 0.687(7) 1 d PDU E 1
Cl2S Cl 0.4362(3) 0.8617(2) 0.5478(3) 0.1054(13) Uani 0.687(7) 1 d PDU E 1
Cl3S Cl 0.58123(18) 0.9567(2) 0.62798(17) 0.0694(8) Uani 0.687(7) 1 d PDU E 1
Cl1T Cl 0.3945(7) 0.9641(9) 0.6242(7) 0.152(4) Uani 0.313(7) 1 d PDU E 2
Cl2T Cl 0.4877(9) 0.8438(6) 0.5454(7) 0.139(4) Uani 0.313(7) 1 d PDU E 2
Cl3T Cl 0.5865(8) 0.9735(11) 0.6247(12) 0.211(8) Uani 0.313(7) 1 d PDU E 2
F00G F 0.3984(3) 0.7622(3) 0.7950(2) 0.0890(14) Uani 1 1 d U . .
F00H F 0.4840(3) 0.6638(2) 0.78482(19) 0.0842(13) Uani 1 1 d U . .
F00J F 0.5150(3) 0.7748(3) 0.7359(2) 0.0958(14) Uani 1 1 d U . .
F00N F 0.2627(3) 0.5336(3) 0.7470(2) 0.0950(14) Uani 1 1 d U . .
F00P F 0.1845(3) 0.4318(3) 0.7144(3) 0.0998(15) Uani 1 1 d U . .
F00Q F 0.3258(3) 0.4206(3) 0.7341(3) 0.1050(17) Uani 1 1 d U . .
N1 N 0.2469(4) 0.3855(4) 0.1166(3) 0.0713(14) Uani 1 1 d U A .
N00K N 0.4309(2) 0.4727(2) 0.35654(19) 0.0360(8) Uani 1 1 d U . .
N01N N 0.1935(6) 0.3359(5) 0.1058(4) 0.108(2) Uani 1 1 d U . .
O1 O 0.2752(2) 0.51694(19) 0.45518(18) 0.0379(7) Uani 1 1 d U . .
O2 O 0.4672(2) 0.48642(19) 0.43124(15) 0.0365(7) Uani 1 1 d U . .
O3 O 0.36776(18) 0.64298(18) 0.38346(16) 0.0327(6) Uani 1 1 d U . .
O009 O 0.2878(2) 0.6724(2) 0.52533(17) 0.0408(7) Uani 1 1 d U . .
O00A O 0.3504(2) 0.5152(2) 0.60985(19) 0.0500(9) Uani 1 1 d U . .
O00D O 0.5279(2) 0.6658(2) 0.47771(18) 0.0412(7) Uani 1 1 d U . .
F3 F 0.7003(2) 0.6927(2) 0.4570(3) 0.0766(11) Uani 1 1 d U . .
O00F O 0.4449(2) 0.6638(2) 0.62412(18) 0.0444(8) Uani 1 1 d U . .
F2 F 0.6622(2) 0.7755(3) 0.3620(2) 0.0859(13) Uani 1 1 d U . .
F1 F 0.6421(3) 0.8043(2) 0.4783(2) 0.0792(11) Uani 1 1 d U . .
S16C S 0.11161(10) 0.72281(11) 0.47314(10) 0.0445(5) Uani 0.825(6) 1 d PDU B 1
S16D S 0.1067(9) 0.7859(11) 0.6309(7) 0.050(2) Uani 0.175(6) 1 d PDU B 2
S16E S 0.12593(11) 0.49660(11) 0.33077(10) 0.0517(5) Uani 0.893(6) 1 d PDU C 1
S16F S 0.0454(13) 0.4124(12) 0.4583(13) 0.062(4) Uani 0.107(6) 1 d PDU C 2
S16G S 0.23861(9) 0.67401(9) 0.24959(8) 0.0460(5) Uani 0.951(5) 1 d PDU D 1
S16H S 0.386(2) 0.774(2) 0.1994(18) 0.044(4) Uani 0.049(5) 1 d PDU D 2
Tb01 Tb 0.405660(13) 0.587747(13) 0.509195(10) 0.03324(9) Uani 1 1 d U . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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_site_symmetry_3
C024 C1 C11G 121.5(4) .
N00K C2 C00U 119.4(5) .
C015 C012 C016 120.5(5) .
C00Z C014 C11E 122.0(5) .
N00K C015 C012 119.9(5) .
C00U C016 C012 117.4(4) .
C00U C016 C022 120.9(5) .
C012 C016 C022 121.7(5) .
C019 C017 C11C 121.7(4) .
O00F C019 C017 128.6(5) .
O00F C019 C020 113.3(4) .
C017 C019 C020 118.1(4) .
F00H C020 F00G 106.4(5) .
F00H C020 F00J 107.0(5) .
F00G C020 F00J 106.7(5) .
F00H C020 C019 111.9(5) .
F00G C020 C019 113.8(5) .
F00J C020 C019 110.6(5) .
F2 C021 F3 110.4(5) .
F2 C021 F1 104.4(5) .
F3 C021 F1 104.1(4) .
F2 C021 C024 115.2(4) .
F3 C021 C024 111.3(5) .
F1 C021 C024 110.6(5) .
N1 C022 C1A 111.2(5) .
N1 C022 C016 116.9(5) .
C1A C022 C016 131.7(5) .
N1 C022 C1B 120.2(5) .
C1A C022 C1B 16.0(4) .
C016 C022 C1B 122.1(6) .
F00N C023 F00P 105.5(5) .
F00N C023 F00Q 107.9(6) .
F00P C023 F00Q 105.7(6) .
F00N C023 C00Z 111.3(5) .
F00P C023 C00Z 115.0(6) .
F00Q C023 C00Z 110.9(5) .
O00D C024 C1 129.5(4) .
O00D C024 C021 113.9(4) .
C1 C024 C021 116.5(4) .
C2A C1A C6A 120.0 .
C2A C1A C022 119.7(4) .
C6A C1A C022 120.2(4) .
C1A C2A C3A 120.0 .
C4A C3A C2A 120.0 .
C3A C4A C5A 120.0 .
C4A C5A C6A 120.0 .
C5A C6A C1A 120.0 .
C2B C1B C6B 120.0 .
C2B C1B C022 119.2(6) .
C6B C1B C022 120.6(6) .
C1B C2B C3B 120.0 .
C2B C3B C4B 120.0 .
C3B C4B C5B 120.0 .
C6B C5B C4B 120.0 .
C5B C6B C1B 120.0 .
O009 C11C C017 123.8(4) .
O009 C11C C12C 115.3(4) .
C017 C11C C12C 120.8(4) .
C13C C12C C13D 105.4(10) .
C13C C12C C11C 131.6(5) .
C13D C12C C11C 122.1(9) .
C13C C12C S16D 6.9(8) .
C13D C12C S16D 111.3(8) .
C11C C12C S16D 125.0(5) .
C13C C12C S16C 110.9(4) .
C13D C12C S16C 12.4(18) .
C11C C12C S16C 117.5(3) .
S16D C12C S16C 117.4(5) .
C12C C13C C14C 113.1(6) .
C15C C14C C13C 112.5(6) .
C14C C15C S16C 111.9(5) .
C12C C13D C14D 111.5(9) .
C15D C14D C13D 111.8(9) .
C14D C15D S16D 111.5(8) .
O1 C11E C014 124.1(5) .
O1 C11E C12E 117.6(4) .
C014 C11E C12E 118.3(4) .
C13F C12E C13E 101.2(13) .
C13F C12E C11E 128.2(12) .
C13E C12E C11E 130.4(5) .
C13F C12E S16F 111.6(9) .
C13E C12E S16F 12.6(10) .
C11E C12E S16F 119.2(9) .
C13F C12E S16E 10.2(19) .
C13E C12E S16E 109.7(4) .
C11E C12E S16E 119.9(3) .
S16F C12E S16E 120.7(9) .
C12E C13E C14E 114.0(6) .
C15E C14E C13E 112.6(5) .
C14E C15E S16E 111.6(5) .
C12E C13F C14F 109(2) .
C15F C14F C13F 112.3(9) .
C14F C15F S16F 112.0(8) .
O3 C11G C1 124.0(4) .
O3 C11G C12G 117.0(4) .
C1 C11G C12G 118.9(4) .
C13H C12G C13G 101.6(17) .
C13H C12G C11G 127(2) .
C13G C12G C11G 130.8(4) .
C13H C12G S16H 111.3(9) .
C13G C12G S16H 11.8(13) .
C11G C12G S16H 120.0(12) .
C13H C12G S16G 12(4) .
C13G C12G S16G 110.5(3) .
C11G C12G S16G 118.8(3) .
S16H C12G S16G 121.0(12) .
C12G C13G C14G 113.5(5) .
C15G C14G C13G 112.2(4) .
C14G C15G S16G 112.3(4) .
C12G C13H C14H 112.7(11) .
C15H C14H C13H 112.4(9) .
C14H C15H S16H 112.0(8) .
Cl2S C1S Cl1S 109.8(5) .
Cl2S C1S Cl3S 111.3(5) .
Cl1S C1S Cl3S 109.2(5) .
Cl3T C1T Cl2T 108.4(7) .
Cl3T C1T Cl1T 108.1(7) .
Cl2T C1T Cl1T 107.1(6) .
C2 C00U C016 120.3(4) .
O00A C00Z C014 129.3(5) .
O00A C00Z C023 112.8(5) .
C014 C00Z C023 117.9(5) .
N01N N1 C022 179.1(6) .
C2 N00K O2 118.7(4) .
C2 N00K C015 122.3(4) .
O2 N00K C015 119.0(4) .
C11E O1 Tb01 134.1(3) .
N00K O2 Tb01 120.4(2) .
N00K O2 Tb01 122.2(2) 3_666
Tb01 O2 Tb01 117.38(10) 3_666
C11G O3 Tb01 138.3(3) .
C11C O009 Tb01 137.1(3) .
C00Z O00A Tb01 132.0(3) .
C024 O00D Tb01 134.4(3) .
C019 O00F Tb01 131.4(3) .
C15C S16C C12C 91.5(3) .
C12C S16D C15D 89.4(8) .
C15E S16E C12E 92.0(3) .
C12E S16F C15F 89.4(11) .
C15G S16G C12G 91.5(2) .
C12G S16H C15H 91.1(9) .
O009 Tb01 O00A 83.80(12) .
O009 Tb01 O3 75.98(10) .
O00A Tb01 O3 144.15(11) .
O009 Tb01 O00D 108.23(13) .
O00A Tb01 O00D 143.40(12) .
O3 Tb01 O00D 71.98(10) .
O009 Tb01 O00F 72.25(11) .
O00A Tb01 O00F 74.80(13) .
O3 Tb01 O00F 124.48(11) .
O00D Tb01 O00F 76.38(12) .
O009 Tb01 O1 75.16(11) .
O00A Tb01 O1 71.90(12) .
O3 Tb01 O1 74.44(10) .
O00D Tb01 O1 144.04(10) .
O00F Tb01 O1 135.22(11) .
O009 Tb01 O2 147.69(10) .
O00A Tb01 O2 103.57(12) .
O3 Tb01 O2 80.50(10) .
O00D Tb01 O2 84.70(11) .
O00F Tb01 O2 140.04(10) .
O1 Tb01 O2 77.41(10) .
O009 Tb01 O2 147.95(10) 3_666
O00A Tb01 O2 75.26(11) 3_666
O3 Tb01 O2 133.76(10) 3_666
O00D Tb01 O2 77.47(11) 3_666
O00F Tb01 O2 78.92(10) 3_666
O1 Tb01 O2 119.23(11) 3_666
O2 Tb01 O2 62.62(10) 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C024 1.383(6) .
C1 C11G 1.418(6) .
C2 N00K 1.341(6) .
C2 C00U 1.383(6) .
C012 C015 1.368(7) .
C012 C016 1.399(7) .
C014 C00Z 1.359(8) .
C014 C11E 1.416(7) .
C015 N00K 1.340(6) .
C016 C00U 1.398(7) .
C016 C022 1.450(6) .
C017 C019 1.386(7) .
C017 C11C 1.411(7) .
C019 O00F 1.266(6) .
C019 C020 1.535(7) .
C020 F00H 1.301(7) .
C020 F00G 1.326(6) .
C020 F00J 1.322(8) .
C021 F2 1.317(7) .
C021 F3 1.324(7) .
C021 F1 1.351(7) .
C021 C024 1.537(7) .
C022 N1 1.301(8) .
C022 C1A 1.417(7) .
C022 C1B 1.572(8) .
C023 F00N 1.316(9) .
C023 F00P 1.332(9) .
C023 F00Q 1.325(7) .
C023 C00Z 1.531(7) .
C024 O00D 1.254(6) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C5B C6B 1.3900 .
C11C O009 1.262(5) .
C11C C12C 1.468(6) .
C12C C13C 1.379(8) .
C12C C13D 1.381(10) .
C12C S16D 1.701(8) .
C12C S16C 1.713(4) .
C13C C14C 1.390(8) .
C14C C15C 1.363(7) .
C15C S16C 1.713(6) .
C13D C14D 1.392(11) .
C14D C15D 1.362(9) .
C15D S16D 1.717(9) .
C11E O1 1.258(6) .
C11E C12E 1.474(7) .
C12E C13F 1.378(10) .
C12E C13E 1.382(8) .
C12E S16F 1.701(8) .
C12E S16E 1.716(5) .
C13E C14E 1.384(8) .
C14E C15E 1.356(7) .
C15E S16E 1.714(6) .
C13F C14F 1.390(10) .
C14F C15F 1.357(9) .
C15F S16F 1.714(9) .
C11G O3 1.258(5) .
C11G C12G 1.466(5) .
C12G C13H 1.379(11) .
C12G C13G 1.379(7) .
C12G S16H 1.702(9) .
C12G S16G 1.717(4) .
C13G C14G 1.397(7) .
C14G C15G 1.354(6) .
C15G S16G 1.716(5) .
C13H C14H 1.391(11) .
C14H C15H 1.358(9) .
C15H S16H 1.715(9) .
C1S Cl2S 1.748(7) .
C1S Cl1S 1.774(7) .
C1S Cl3S 1.786(7) .
C1T Cl3T 1.773(8) .
C1T Cl2T 1.782(8) .
C1T Cl1T 1.787(8) .
C00Z O00A 1.271(7) .
N1 N01N 1.153(9) .
N00K O2 1.359(4) .
O1 Tb01 2.388(3) .
O2 Tb01 2.404(3) .
O2 Tb01 2.408(3) 3_666
O3 Tb01 2.362(3) .
O009 Tb01 2.305(3) .
O00A Tb01 2.336(3) .
O00D Tb01 2.360(3) .
O00F Tb01 2.369(3) .
Tb01 O2 2.408(3) 3_666
