#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:46:14 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040610.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_7040610
loop_
_publ_author_name
'Schmitz, Sebastian'
'van Leusen, Jan'
'Izarova, Natalya V.'
'Lan, Yanhua'
'Wernsdorfer, Wolfgang'
'Kögerler, Paul'
'Monakhov, Kirill Yu'
_publ_section_title
;
 Supramolecular 3d-4f single-molecule magnet architectures.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16148
_journal_page_last               16152
_journal_paper_doi               10.1039/c6dt03392j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C156 H302.5 Cr6 N7.5 O146 S4.5 Tb14'
_chemical_formula_weight         7300.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           159
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2c'
_symmetry_space_group_name_H-M   'P 3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-06-27 deposited with the CCDC.
2016-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   24.0037(6)
_cell_length_b                   24.0037(6)
_cell_length_c                   32.0420(9)
_cell_measurement_reflns_used    11133
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      22.1110
_cell_measurement_theta_min      2.9950
_cell_volume                     15988.5(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 10.4623
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1233
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            73946
_diffrn_reflns_theta_full        24.40
_diffrn_reflns_theta_max         24.40
_diffrn_reflns_theta_min         4.10
_exptl_absorpt_coefficient_mu    3.357
_exptl_absorpt_correction_T_max  0.6271
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7170
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.135
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.359(17)
_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     1039
_refine_ls_number_reflns         17388
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0709
_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)+(0.0928P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1570
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                11562
_reflns_number_total             17388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03392j2.cif
_cod_data_source_block           s1956b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 7040609--7040611.cif.
;
_cod_original_sg_symbol_H-M      P31c
_cod_original_formula_sum        'C156 H302.50 Cr6 N7.50 O146 S4.50 Tb14'
_cod_database_code               7040610
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, 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
Tb1 Tb 0.59087(5) 0.73531(5) -0.09816(4) 0.0482(3) Uani 1 1 d .
Tb2 Tb 0.52398(4) 0.85805(4) -0.06750(4) 0.0400(2) Uani 1 1 d .
Tb3 Tb 0.60281(4) 0.81040(5) 0.19830(4) 0.0452(3) Uani 1 1 d .
Tb4 Tb 0.49368(4) 0.61708(4) 0.16727(4) 0.0388(2) Uani 1 1 d .
Tb5 Tb 0.3333 0.6667 -0.21418(5) 0.0417(4) Uani 1 3 d S
Tb6 Tb 0.3333 0.6667 0.31217(5) 0.0421(4) Uani 1 3 d S
Cr1 Cr 0.66735(14) 0.87359(16) -0.04350(10) 0.0484(8) Uani 1 1 d .
Cr2 Cr 0.64659(15) 0.72093(15) 0.14065(10) 0.0444(8) Uani 1 1 d .
O1X1 O 0.4227(6) 0.8063(6) -0.1051(3) 0.048(3) Uani 1 1 d .
O2X1 O 0.4751(6) 0.6736(6) -0.1130(4) 0.046(3) Uani 1 1 d .
O3X1 O 0.5300(6) 0.6447(6) -0.0523(3) 0.042(3) Uani 1 1 d .
O4X1 O 0.4465(6) 0.8814(6) -0.0394(3) 0.045(3) Uani 1 1 d .
C1X1 C 0.3794(12) 0.8197(10) -0.0966(5) 0.050(5) Uani 1 1 d U
C2X1 C 0.3958(9) 0.8697(9) -0.0578(5) 0.039(4) Uani 1 1 d U
N1 N 0.7578(7) 0.9503(7) -0.0593(5) 0.051(4) Uani 1 1 d .
O1N1 O 0.6319(6) 0.9211(5) -0.0716(3) 0.043(3) Uani 1 1 d .
O2N1 O 0.6767(6) 0.8391(7) -0.0955(4) 0.062(4) Uani 1 1 d .
C1N1 C 0.7410(14) 0.9979(13) -0.0814(9) 0.103(10) Uani 1 1 d .
H1NA H 0.7453 1.0309 -0.0611 0.124 Uiso 1 1 calc R
H1NB H 0.7723 1.0201 -0.1042 0.124 Uiso 1 1 calc R
C2N1 C 0.6810(11) 0.9685(13) -0.0974(9) 0.091(9) Uani 1 1 d .
H2N1 H 0.6814 0.9479 -0.1241 0.110 Uiso 1 1 calc R
H2N2 H 0.6694 1.0018 -0.1039 0.110 Uiso 1 1 calc R
C4N1 C 0.7325(10) 0.8715(11) -0.1153(8) 0.074(7) Uani 1 1 d .
H4N1 H 0.7271 0.8934 -0.1399 0.088 Uiso 1 1 calc R
H4N2 H 0.7459 0.8410 -0.1255 0.088 Uiso 1 1 calc R
C3N1 C 0.7822(12) 0.9188(14) -0.0885(7) 0.085(8) Uani 1 1 d .
H3NA H 0.8167 0.9522 -0.1060 0.102 Uiso 1 1 calc R
H3NB H 0.8013 0.8976 -0.0720 0.102 Uiso 1 1 calc R
C5N1 C 0.8036(9) 0.9790(10) -0.0245(7) 0.056(6) Uani 1 1 d .
H5NA H 0.7847 0.9967 -0.0047 0.068 Uiso 1 1 calc R
H5NB H 0.8049 0.9433 -0.0099 0.068 Uiso 1 1 calc R
C6N1 C 0.8693(10) 1.0285(14) -0.0314(11) 0.106(10) Uani 1 1 d U
H6NA H 0.8885 1.0107 -0.0507 0.127 Uiso 1 1 calc R
H6NB H 0.8681 1.0640 -0.0463 0.127 Uiso 1 1 calc R
C7N1 C 0.9108(16) 1.0552(15) 0.0010(11) 0.122(11) Uani 1 1 d U
H7N1 H 0.9036 1.0193 0.0197 0.146 Uiso 1 1 calc R
H7N2 H 0.8966 1.0815 0.0167 0.146 Uiso 1 1 calc R
C8N1 C 0.9841(15) 1.0974(17) -0.0044(14) 0.151(15) Uani 1 1 d .
H8NA H 1.0047 1.1088 0.0231 0.227 Uiso 1 1 calc R
H8NB H 0.9939 1.1367 -0.0196 0.227 Uiso 1 1 calc R
H8NC H 1.0004 1.0735 -0.0201 0.227 Uiso 1 1 calc R
O1G1 O 0.4549(5) 0.7591(6) -0.0327(3) 0.039(3) Uani 1 1 d .
O2G1 O 0.4431(6) 0.6801(6) 0.0085(3) 0.040(3) Uani 1 1 d .
O3G1 O 0.5785(6) 0.7994(6) -0.0420(4) 0.047(3) Uani 1 1 d .
C1G1 C 0.4766(9) 0.7289(9) -0.0085(6) 0.038(4) Uani 1 1 d .
C2G1 C 0.5505(8) 0.7631(9) -0.0055(5) 0.039(4) Uani 1 1 d .
H2GA H 0.5653 0.7919 0.0191 0.047 Uiso 1 1 calc R
H2GB H 0.5643 0.7308 -0.0020 0.047 Uiso 1 1 calc R
O1A1 O 0.7051(6) 0.8317(8) -0.0113(4) 0.055(4) Uani 1 1 d .
O2A1 O 0.6566(6) 0.7342(7) -0.0449(4) 0.059(4) Uani 1 1 d .
C1A1 C 0.6960(9) 0.7732(11) -0.0189(6) 0.050(5) Uani 1 1 d U
C2A1 C 0.7360(9) 0.7523(11) 0.0076(7) 0.062(6) Uani 1 1 d .
H2AA H 0.7257 0.7088 -0.0006 0.094 Uiso 1 1 calc R
H2AB H 0.7258 0.7525 0.0372 0.094 Uiso 1 1 calc R
H2AC H 0.7819 0.7822 0.0030 0.094 Uiso 1 1 calc R
O1A2 O 0.6580(6) 0.9091(6) 0.0101(4) 0.050(3) Uani 1 1 d .
O2A2 O 0.5596(6) 0.8966(6) 0.0025(4) 0.053(4) Uani 1 1 d .
C1A2 C 0.6124(9) 0.9198(9) 0.0209(5) 0.043(5) Uani 1 1 d .
C2A2 C 0.6201(8) 0.9551(9) 0.0614(6) 0.052(5) Uani 1 1 d D
C3A2 C 0.611(3) 1.0074(19) 0.0509(16) 0.003(13) Uiso 0.20 1 d PD
S2 S 0.680(3) 1.072(3) 0.0171(19) 0.081(16) Uiso 0.12 1 d P
S2A S 0.643(3) 1.071(3) 0.028(2) 0.052(16) Uiso 0.08 1 d P
C5A2 C 0.661(4) 1.121(4) -0.004(2) 0.023(17) Uiso 0.20 1 d P
O1A3 O 0.5878(6) 0.7745(7) -0.1688(4) 0.052(4) Uani 1 1 d .
O2A3 O 0.5441(6) 0.8086(7) -0.1240(4) 0.052(3) Uani 1 1 d .
C1A3 C 0.5668(10) 0.8099(10) -0.1614(5) 0.044(5) Uani 1 1 d .
C2A3 C 0.5609(11) 0.8481(11) -0.1950(7) 0.073(7) Uani 1 1 d .
H2AG H 0.5154 0.8304 -0.2020 0.110 Uiso 1 1 calc R
H2AH H 0.5842 0.8466 -0.2197 0.110 Uiso 1 1 calc R
H2AI H 0.5791 0.8928 -0.1858 0.110 Uiso 1 1 calc R
O1A4 O 0.5700(8) 0.6450(8) -0.1454(4) 0.068(4) Uani 1 1 d .
O2A4 O 0.6722(7) 0.7247(8) -0.1373(5) 0.066(4) Uani 1 1 d .
C1A4 C 0.6280(15) 0.6763(12) -0.1556(7) 0.067(7) Uani 1 1 d .
C2A4 C 0.6503(15) 0.6658(14) -0.1968(8) 0.100(9) Uani 1 1 d .
H2AD H 0.6583 0.6297 -0.1947 0.150 Uiso 1 1 calc R
H2AE H 0.6901 0.7048 -0.2049 0.150 Uiso 1 1 calc R
H2AF H 0.6171 0.6562 -0.2179 0.150 Uiso 1 1 calc R
O1A5 O 0.5306(6) 0.9348(7) -0.1130(4) 0.052(3) Uani 1 1 d .
O2A5 O 0.5639(11) 1.0270(10) -0.1463(6) 0.134(9) Uani 1 1 d .
C1A5 C 0.5521(13) 0.9960(15) -0.1122(8) 0.081(8) Uani 1 1 d .
C2A5 C 0.573(2) 1.0301(16) -0.0700(11) 0.067(9) Uiso 0.69(4) 1 d P
C3A5 C 0.530(4) 1.023(4) -0.074(2) 0.067(9) Uiso 0.31(4) 1 d P
O1X2 O 0.5590(7) 0.8611(6) 0.1529(4) 0.046(3) Uani 1 1 d .
O2X2 O 0.4026(6) 0.5219(6) 0.1392(4) 0.040(3) Uani 1 1 d .
O3X2 O 0.3946(6) 0.5856(6) 0.2057(3) 0.039(3) Uani 1 1 d .
O4X2 O 0.4914(6) 0.7816(6) 0.2125(4) 0.040(3) Uani 1 1 d .
C1X2 C 0.5033(10) 0.8549(8) 0.1592(5) 0.038(5) Uani 1 1 d .
C2X2 C 0.3453(10) 0.5339(9) 0.1953(6) 0.040(5) Uani 1 1 d .
N2 N 0.7270(7) 0.7116(9) 0.1549(6) 0.061(5) Uani 1 1 d .
O1N2 O 0.5968(6) 0.6375(6) 0.1684(4) 0.043(3) Uani 1 1 d .
O2N2 O 0.6696(6) 0.7670(6) 0.1930(4) 0.049(3) Uani 1 1 d .
C1N2 C 0.7012(9) 0.6507(10) 0.1769(6) 0.055(5) Uani 1 1 d .
H1NC H 0.7320 0.6537 0.1985 0.066 Uiso 1 1 calc R
H1ND H 0.6946 0.6163 0.1570 0.066 Uiso 1 1 calc R
C2N2 C 0.6368(11) 0.6343(13) 0.1973(6) 0.076(7) Uani 1 1 d .
H2NA H 0.6164 0.5905 0.2093 0.091 Uiso 1 1 calc R
H2NB H 0.6445 0.6650 0.2202 0.091 Uiso 1 1 calc R
C3N2 C 0.7642(10) 0.7660(11) 0.1790(8) 0.068(7) Uani 1 1 d .
H3NC H 0.7858 0.8037 0.1602 0.082 Uiso 1 1 calc R
H3ND H 0.7982 0.7609 0.1929 0.082 Uiso 1 1 calc R
C4N2 C 0.7275(11) 0.7798(13) 0.2119(7) 0.073(7) Uani 1 1 d .
H4NA H 0.7191 0.7518 0.2366 0.087 Uiso 1 1 calc R
H4NB H 0.7523 0.8253 0.2210 0.087 Uiso 1 1 calc R
C5N2 C 0.7621(10) 0.7097(14) 0.1150(7) 0.078(8) Uani 1 1 d .
H5NC H 0.7315 0.6735 0.0973 0.093 Uiso 1 1 calc R
H5ND H 0.7764 0.7500 0.0991 0.093 Uiso 1 1 calc R
C6N2 C 0.8194(11) 0.7022(12) 0.1238(6) 0.070(6) Uani 1 1 d DU
H6NC H 0.8527 0.7400 0.1391 0.084 Uiso 1 1 calc R
H6ND H 0.8068 0.6631 0.1406 0.084 Uiso 1 1 calc R
C7N2 C 0.8439(17) 0.697(2) 0.0814(7) 0.135(12) Uani 1 1 d DU
H7NA H 0.8136 0.6539 0.0697 0.163 Uiso 1 1 calc R
H7NB H 0.8434 0.7293 0.0628 0.163 Uiso 1 1 calc R
C8N2 C 0.9114(17) 0.7054(19) 0.0807(13) 0.143(12) Uani 1 1 d U
H8ND H 0.9240 0.7042 0.0517 0.214 Uiso 1 1 calc R
H8NE H 0.9117 0.6707 0.0966 0.214 Uiso 1 1 calc R
H8NF H 0.9419 0.7470 0.0932 0.214 Uiso 1 1 calc R
O1G2 O 0.4419(5) 0.6669(5) 0.1325(3) 0.030(3) Uani 1 1 d .
O2G2 O 0.4464(6) 0.7462(6) 0.0938(4) 0.041(3) Uani 1 1 d .
O3G2 O 0.5687(6) 0.7290(6) 0.1419(3) 0.037(3) Uani 1 1 d .
C1G2 C 0.4714(8) 0.7170(8) 0.1113(5) 0.032(4) Uani 1 1 d .
C2G2 C 0.5454(8) 0.7448(8) 0.1062(5) 0.033(4) Uani 1 1 d .
H2GC H 0.5540 0.7263 0.0810 0.040 Uiso 1 1 calc R
H2GD H 0.5674 0.7921 0.1028 0.040 Uiso 1 1 calc R
O1A6 O 0.6997(6) 0.8019(8) 0.1099(4) 0.057(4) Uani 1 1 d .
O2A6 O 0.6764(6) 0.8693(6) 0.1429(4) 0.051(3) Uani 1 1 d .
C1A6 C 0.7069(9) 0.8572(9) 0.1171(6) 0.042(5) Uani 1 1 d .
C2A6 C 0.7552(11) 0.9079(11) 0.0898(7) 0.066(6) Uani 1 1 d .
H2AP H 0.7603 0.9496 0.0978 0.099 Uiso 1 1 calc R
H2AQ H 0.7409 0.8986 0.0607 0.099 Uiso 1 1 calc R
H2AR H 0.7964 0.9092 0.0928 0.099 Uiso 1 1 calc R
O1A7 O 0.6227(6) 0.6728(6) 0.0859(4) 0.044(3) Uani 1 1 d .
O2A7 O 0.5211(6) 0.6043(6) 0.0967(4) 0.045(3) Uani 1 1 d .
C1A7 C 0.5722(11) 0.6246(10) 0.0760(5) 0.044(5) Uani 1 1 d .
C2A7 C 0.5704(11) 0.5906(10) 0.0365(6) 0.065(6) Uani 1 1 d .
H2A1 H 0.5272 0.5535 0.0326 0.098 Uiso 1 1 calc R
H2A2 H 0.6017 0.5759 0.0381 0.098 Uiso 1 1 calc R
H2A3 H 0.5810 0.6202 0.0129 0.098 Uiso 1 1 calc R
O1A8 O 0.5862(7) 0.7663(7) 0.2678(4) 0.055(4) Uani 1 1 d .
O2A8 O 0.5309(6) 0.6874(7) 0.2225(4) 0.052(3) Uani 1 1 d .
C1A8 C 0.5478(9) 0.7035(11) 0.2609(6) 0.049(5) Uani 1 1 d .
C2A8 C 0.5223(10) 0.6575(9) 0.2948(5) 0.049(5) Uani 1 1 d .
H2AS H 0.4788 0.6232 0.2877 0.074 Uiso 1 1 calc R
H2AT H 0.5207 0.6793 0.3203 0.074 Uiso 1 1 calc R
H2AU H 0.5501 0.6390 0.2994 0.074 Uiso 1 1 calc R
O1A9 O 0.6942(7) 0.8898(7) 0.2374(5) 0.067(4) Uani 1 1 d .
O2A9 O 0.6053(8) 0.8941(7) 0.2431(4) 0.061(4) Uani 1 1 d .
C1A9 C 0.6646(14) 0.9125(10) 0.2546(7) 0.071(7) Uani 1 1 d .
C2A9 C 0.6873(13) 0.9593(13) 0.2929(8) 0.091(8) Uani 1 1 d U
H2AJ H 0.7040 1.0035 0.2831 0.137 Uiso 1 1 calc R
H2AK H 0.7213 0.9562 0.3079 0.137 Uiso 1 1 calc R
H2AL H 0.6509 0.9474 0.3117 0.137 Uiso 1 1 calc R
O1A0 O 0.4841(6) 0.5375(6) 0.2120(4) 0.045(3) Uani 1 1 d .
O2A0 O 0.4932(9) 0.4590(9) 0.2434(6) 0.097(6) Uani 1 1 d .
C1A0 C 0.4926(10) 0.4920(13) 0.2116(6) 0.062(6) Uani 1 1 d U
C2A0 C 0.5055(13) 0.4692(13) 0.1684(7) 0.083(8) Uani 1 1 d D
C3A0 C 0.503(3) 0.4050(19) 0.170(2) 0.059(19) Uiso 0.30 1 d PD
S10 S 0.4885(9) 0.3523(9) 0.1361(6) 0.058(5) Uiso 0.30 1 d P
C4A0 C 0.478(4) 0.288(4) 0.161(3) 0.08(2) Uiso 0.30 1 d P
O5 O 0.4128(6) 0.7174(6) -0.1616(4) 0.049(3) Uani 1 1 d .
O51 O 0.3721(7) 0.7830(6) -0.2196(4) 0.060(4) Uani 1 1 d .
O52 O 0.2822(8) 0.5796(8) -0.2629(4) 0.070(4) Uani 1 1 d .
C51 C 0.3318(11) 0.7739(13) -0.2502(7) 0.062(6) Uani 1 1 d .
C52 C 0.3301(15) 0.8294(12) -0.2619(9) 0.105(11) Uani 1 1 d .
H52A H 0.3276 0.8310 -0.2923 0.158 Uiso 1 1 calc R
H52B H 0.3691 0.8676 -0.2520 0.158 Uiso 1 1 calc R
H52C H 0.2923 0.8283 -0.2494 0.158 Uiso 1 1 calc R
O6 O 0.2707(6) 0.5923(6) 0.2591(3) 0.043(3) Uani 1 1 d .
O61 O 0.4273(6) 0.7772(6) 0.3167(4) 0.045(3) Uani 1 1 d .
O62 O 0.4223(7) 0.7024(7) 0.3598(4) 0.058(4) Uani 1 1 d .
C61 C 0.4517(11) 0.7571(11) 0.3449(6) 0.056(6) Uani 1 1 d .
C62 C 0.5209(10) 0.8028(11) 0.3601(7) 0.066(6) Uani 1 1 d .
C63 C 0.541(2) 0.775(3) 0.3882(17) 0.095(15) Uiso 0.60 1 d P
C63A C 0.535(3) 0.801(3) 0.402(2) 0.071(17) Uiso 0.40 1 d P
S6 S 0.6301(13) 0.8363(12) 0.4020(8) 0.057(7) Uiso 0.25 1 d P
S6A S 0.6121(18) 0.8423(17) 0.4145(12) 0.043(9) Uiso 0.15 1 d P
S6B S 0.591(4) 0.855(3) 0.437(2) 0.053(18) Uiso 0.07 1 d P
C64 C 0.630(4) 0.804(4) 0.461(3) 0.06(2) Uiso 0.25 1 d P
O1W O 0.4419(6) 0.8447(6) 0.0501(4) 0.059(4) Uani 1 1 d .
O2W O 0.3333 0.6667 0.0495(10) 0.074(8) Uani 1 3 d S
O3W O 0.3333 0.6667 -0.0620(7) 0.048(6) Uani 1 3 d S
O4W O 0.3333 0.6667 0.1656(7) 0.040(7) Uani 0.75 3 d SP
O5W O 0.4479(9) 0.9061(9) -0.1829(6) 0.063(5) Uani 0.75 1 d P
O6W O 0.5048(8) 0.8997(7) 0.2829(4) 0.073(4) Uani 1 1 d .
O7W O 0.8757(13) 1.1908(12) 0.2663(7) 0.053(7) Uani 0.50 1 d P
O8W O 0.493(2) 1.111(2) -0.0494(13) 0.031(10) Uiso 0.25 1 d P
O9W O 0.860(2) 0.937(2) 0.1401(14) 0.042(12) Uiso 0.25 1 d P
N1S N 0.9141(15) 0.6912(18) 0.2194(11) 0.058(10) Uani 0.50 1 d P
C1S C 0.9445(14) 0.6816(17) 0.1950(10) 0.055(13) Uani 0.50 1 d PD
C2S C 0.9913(14) 0.6730(15) 0.1680(8) 0.026(7) Uani 0.50 1 d PD
H2SA H 0.9677 0.6416 0.1460 0.040 Uiso 1 1 calc R
H2SB H 1.0145 0.6575 0.1852 0.040 Uiso 1 1 calc R
H2SC H 1.0220 0.7143 0.1554 0.040 Uiso 1 1 calc R
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 '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
O2N1 Tb1 O2A1 75.0(5) . .
O2N1 Tb1 O3X1 139.5(4) . .
O2A1 Tb1 O3X1 69.7(4) . .
O2N1 Tb1 O2A4 78.6(5) . .
O2A1 Tb1 O2A4 78.1(5) . .
O3X1 Tb1 O2A4 111.9(5) . .
O2N1 Tb1 O2X1 142.1(5) . .
O2A1 Tb1 O2X1 134.6(4) . .
O3X1 Tb1 O2X1 65.3(4) . .
O2A4 Tb1 O2X1 124.2(5) . .
O2N1 Tb1 O1A3 78.7(5) . .
O2A1 Tb1 O1A3 145.6(4) . .
O3X1 Tb1 O1A3 141.3(4) . .
O2A4 Tb1 O1A3 75.3(5) . .
O2X1 Tb1 O1A3 79.2(4) . .
O2N1 Tb1 O3G1 67.8(4) . .
O2A1 Tb1 O3G1 76.6(5) . .
O3X1 Tb1 O3G1 84.9(4) . .
O2A4 Tb1 O3G1 142.1(5) . .
O2X1 Tb1 O3G1 93.7(4) . .
O1A3 Tb1 O3G1 113.2(4) . .
O2N1 Tb1 O1A4 130.3(5) . .
O2A1 Tb1 O1A4 106.2(5) . .
O3X1 Tb1 O1A4 79.5(4) . .
O2A4 Tb1 O1A4 54.4(5) . .
O2X1 Tb1 O1A4 71.4(5) . .
O1A3 Tb1 O1A4 75.0(5) . .
O3G1 Tb1 O1A4 161.8(4) . .
O2N1 Tb1 O2A3 75.0(5) . .
O2A1 Tb1 O2A3 138.6(5) . .
O3X1 Tb1 O2A3 121.4(4) . .
O2A4 Tb1 O2A3 122.4(4) . .
O2X1 Tb1 O2A3 67.2(4) . .
O1A3 Tb1 O2A3 49.9(4) . .
O3G1 Tb1 O2A3 66.0(4) . .
O1A4 Tb1 O2A3 114.9(4) . .
O2N1 Tb1 C1A4 103.8(7) . .
O2A1 Tb1 C1A4 95.1(6) . .
O3X1 Tb1 C1A4 98.6(6) . .
O2A4 Tb1 C1A4 27.5(6) . .
O2X1 Tb1 C1A4 97.0(7) . .
O1A3 Tb1 C1A4 70.1(5) . .
O3G1 Tb1 C1A4 169.3(7) . .
O1A4 Tb1 C1A4 27.2(6) . .
O2A3 Tb1 C1A4 119.4(5) . .
O2N1 Tb1 C1A3 73.1(5) . .
O2A1 Tb1 C1A3 148.1(5) . .
O3X1 Tb1 C1A3 138.7(5) . .
O2A4 Tb1 C1A3 96.9(5) . .
O2X1 Tb1 C1A3 74.2(5) . .
O1A3 Tb1 C1A3 23.7(4) . .
O3G1 Tb1 C1A3 90.1(5) . .
O1A4 Tb1 C1A3 95.5(5) . .
O2A3 Tb1 C1A3 26.4(4) . .
C1A4 Tb1 C1A3 93.8(6) . .
O2N1 Tb1 Cr1 33.4(3) . .
O2A1 Tb1 Cr1 66.0(4) . .
O3X1 Tb1 Cr1 110.9(3) . .
O2A4 Tb1 Cr1 107.4(4) . .
O2X1 Tb1 Cr1 126.1(3) . .
O1A3 Tb1 Cr1 101.9(3) . .
O3G1 Tb1 Cr1 35.7(3) . .
O1A4 Tb1 Cr1 161.8(4) . .
O2A3 Tb1 Cr1 73.2(3) . .
C1A4 Tb1 Cr1 134.7(7) . .
C1A3 Tb1 Cr1 86.3(4) . .
O1N1 Tb2 O1A5 80.2(4) . .
O1N1 Tb2 O2A3 80.6(4) . .
O1A5 Tb2 O2A3 88.1(5) . .
O1N1 Tb2 O4X1 129.5(4) . .
O1A5 Tb2 O4X1 78.4(4) . .
O2A3 Tb2 O4X1 142.8(4) . .
O1N1 Tb2 O1G1 133.4(4) . .
O1A5 Tb2 O1G1 146.3(4) . .
O2A3 Tb2 O1G1 94.2(4) . .
O4X1 Tb2 O1G1 79.7(4) . .
O1N1 Tb2 O2A2 74.3(4) . .
O1A5 Tb2 O2A2 114.5(5) . .
O2A3 Tb2 O2A2 142.0(5) . .
O4X1 Tb2 O2A2 74.2(4) . .
O1G1 Tb2 O2A2 83.3(4) . .
O1N1 Tb2 O1X1 146.6(4) . .
O1A5 Tb2 O1X1 75.2(5) . .
O2A3 Tb2 O1X1 76.4(4) . .
O4X1 Tb2 O1X1 66.8(4) . .
O1G1 Tb2 O1X1 72.7(4) . .
O2A2 Tb2 O1X1 136.9(4) . .
O1N1 Tb2 O3G1 69.3(4) . .
O1A5 Tb2 O3G1 144.9(4) . .
O2A3 Tb2 O3G1 70.6(4) . .
O4X1 Tb2 O3G1 134.8(4) . .
O1G1 Tb2 O3G1 65.4(4) . .
O2A2 Tb2 O3G1 74.1(4) . .
O1X1 Tb2 O3G1 123.3(4) . .
O1N1 Tb2 Cr1 33.9(3) . .
O1A5 Tb2 Cr1 113.6(3) . .
O2A3 Tb2 Cr1 77.0(3) . .
O4X1 Tb2 Cr1 140.1(3) . .
O1G1 Tb2 Cr1 99.6(3) . .
O2A2 Tb2 Cr1 66.3(3) . .
O1X1 Tb2 Cr1 151.5(3) . .
O3G1 Tb2 Cr1 35.9(3) . .
O2N2 Tb3 O2A6 74.9(5) . .
O2N2 Tb3 O1A8 82.6(4) . .
O2A6 Tb3 O1A8 148.5(4) . .
O2N2 Tb3 O1A9 80.4(5) . .
O2A6 Tb3 O1A9 78.9(5) . .
O1A8 Tb3 O1A9 75.7(5) . .
O2N2 Tb3 O1X2 138.4(4) . .
O2A6 Tb3 O1X2 68.9(5) . .
O1A8 Tb3 O1X2 138.5(5) . .
O1A9 Tb3 O1X2 111.3(5) . .
O2N2 Tb3 O2A9 132.5(4) . .
O2A6 Tb3 O2A9 103.9(5) . .
O1A8 Tb3 O2A9 75.5(5) . .
O1A9 Tb3 O2A9 53.7(5) . .
O1X2 Tb3 O2A9 77.3(4) . .
O2N2 Tb3 O4X2 142.4(4) . .
O2A6 Tb3 O4X2 133.0(4) . .
O1A8 Tb3 O4X2 77.6(4) . .
O1A9 Tb3 O4X2 124.0(5) . .
O1X2 Tb3 O4X2 64.5(4) . .
O2A9 Tb3 O4X2 72.4(5) . .
O2N2 Tb3 O3G2 67.8(4) . .
O2A6 Tb3 O3G2 77.4(4) . .
O1A8 Tb3 O3G2 114.2(4) . .
O1A9 Tb3 O3G2 144.2(5) . .
O1X2 Tb3 O3G2 84.5(4) . .
O2A9 Tb3 O3G2 159.6(4) . .
O4X2 Tb3 O3G2 91.7(4) . .
O2N2 Tb3 O2A8 74.6(4) . .
O2A6 Tb3 O2A8 137.8(4) . .
O1A8 Tb3 O2A8 51.4(4) . .
O1A9 Tb3 O2A8 123.3(5) . .
O1X2 Tb3 O2A8 121.3(4) . .
O2A9 Tb3 O2A8 118.2(4) . .
O4X2 Tb3 O2A8 68.0(4) . .
O3G2 Tb3 O2A8 64.3(4) . .
O2N2 Tb3 C1A9 105.0(7) . .
O2A6 Tb3 C1A9 92.8(7) . .
O1A8 Tb3 C1A9 71.8(6) . .
O1A9 Tb3 C1A9 25.8(7) . .
O1X2 Tb3 C1A9 96.9(6) . .
O2A9 Tb3 C1A9 28.1(7) . .
O4X2 Tb3 C1A9 98.8(7) . .
O3G2 Tb3 C1A9 168.9(7) . .
O2A8 Tb3 C1A9 123.0(6) . .
O2N2 Tb3 C1A8 76.8(5) . .
O2A6 Tb3 C1A8 151.5(5) . .
O1A8 Tb3 C1A8 25.9(5) . .
O1A9 Tb3 C1A8 99.6(5) . .
O1X2 Tb3 C1A8 135.2(5) . .
O2A9 Tb3 C1A8 97.5(5) . .
O4X2 Tb3 C1A8 71.5(4) . .
O3G2 Tb3 C1A8 89.0(5) . .
O2A8 Tb3 C1A8 25.6(4) . .
C1A9 Tb3 C1A8 97.6(6) . .
O2N2 Tb3 Cr2 33.6(3) . .
O2A6 Tb3 Cr2 66.4(3) . .
O1A8 Tb3 Cr2 105.2(3) . .
O1A9 Tb3 Cr2 109.7(4) . .
O1X2 Tb3 Cr2 109.9(3) . .
O2A9 Tb3 Cr2 163.1(4) . .
O4X2 Tb3 Cr2 124.5(3) . .
O3G2 Tb3 Cr2 35.4(3) . .
O2A8 Tb3 Cr2 72.0(3) . .
C1A9 Tb3 Cr2 135.5(7) . .
C1A8 Tb3 Cr2 88.0(4) . .
O1N2 Tb4 O2A8 81.2(4) . .
O1N2 Tb4 O1A0 79.3(4) . .
O2A8 Tb4 O1A0 88.4(4) . .
O1N2 Tb4 O1G2 133.2(4) . .
O2A8 Tb4 O1G2 95.7(4) . .
O1A0 Tb4 O1G2 147.5(4) . .
O1N2 Tb4 O2X2 125.8(4) . .
O2A8 Tb4 O2X2 145.0(4) . .
O1A0 Tb4 O2X2 77.2(4) . .
O1G2 Tb4 O2X2 81.3(4) . .
O1N2 Tb4 O2A7 72.9(4) . .
O2A8 Tb4 O2A7 141.6(4) . .
O1A0 Tb4 O2A7 113.4(4) . .
O1G2 Tb4 O2A7 82.5(4) . .
O2X2 Tb4 O2A7 72.9(4) . .
O1N2 Tb4 O3X2 147.9(4) . .
O2A8 Tb4 O3X2 78.4(4) . .
O1A0 Tb4 O3X2 75.7(4) . .
O1G2 Tb4 O3X2 73.7(4) . .
O2X2 Tb4 O3X2 67.2(4) . .
O2A7 Tb4 O3X2 135.9(4) . .
O1N2 Tb4 O3G2 69.7(4) . .
O2A8 Tb4 O3G2 69.8(4) . .
O1A0 Tb4 O3G2 144.1(4) . .
O1G2 Tb4 O3G2 65.6(4) . .
O2X2 Tb4 O3G2 136.1(4) . .
O2A7 Tb4 O3G2 74.8(4) . .
O3X2 Tb4 O3G2 124.2(4) . .
O1N2 Tb4 Cr2 34.4(3) . .
O2A8 Tb4 Cr2 76.7(3) . .
O1A0 Tb4 Cr2 113.1(3) . .
O1G2 Tb4 Cr2 99.2(3) . .
O2X2 Tb4 Cr2 138.2(3) . .
O2A7 Tb4 Cr2 65.8(3) . .
O3X2 Tb4 Cr2 153.3(3) . .
O3G2 Tb4 Cr2 35.8(3) . .
O5 Tb5 O5 75.2(4) 2_665 .
O5 Tb5 O5 75.2(4) 2_665 3_565
O5 Tb5 O5 75.2(4) . 3_565
O5 Tb5 O52 127.0(5) 2_665 .
O5 Tb5 O52 147.1(5) . .
O5 Tb5 O52 86.9(5) 3_565 .
O5 Tb5 O52 86.9(5) 2_665 3_565
O5 Tb5 O52 127.0(5) . 3_565
O5 Tb5 O52 147.1(5) 3_565 3_565
O52 Tb5 O52 82.2(6) . 3_565
O5 Tb5 O52 147.1(5) 2_665 2_665
O5 Tb5 O52 86.9(5) . 2_665
O5 Tb5 O52 127.0(5) 3_565 2_665
O52 Tb5 O52 82.2(6) . 2_665
O52 Tb5 O52 82.2(6) 3_565 2_665
O5 Tb5 O51 138.8(4) 2_665 3_565
O5 Tb5 O51 71.4(5) . 3_565
O5 Tb5 O51 73.6(4) 3_565 3_565
O52 Tb5 O51 77.3(5) . 3_565
O52 Tb5 O51 132.8(5) 3_565 3_565
O52 Tb5 O51 53.4(5) 2_665 3_565
O5 Tb5 O51 71.4(5) 2_665 .
O5 Tb5 O51 73.6(4) . .
O5 Tb5 O51 138.8(4) 3_565 .
O52 Tb5 O51 132.8(5) . .
O52 Tb5 O51 53.4(5) 3_565 .
O52 Tb5 O51 77.3(5) 2_665 .
O51 Tb5 O51 119.51(8) 3_565 .
O5 Tb5 O51 73.6(4) 2_665 2_665
O5 Tb5 O51 138.8(4) . 2_665
O5 Tb5 O51 71.4(5) 3_565 2_665
O52 Tb5 O51 53.4(5) . 2_665
O52 Tb5 O51 77.3(5) 3_565 2_665
O52 Tb5 O51 132.8(5) 2_665 2_665
O51 Tb5 O51 119.51(8) 3_565 2_665
O51 Tb5 O51 119.51(8) . 2_665
O5 Tb5 C51 77.6(6) 2_665 .
O5 Tb5 C51 101.2(6) . .
O5 Tb5 C51 152.5(6) 3_565 .
O52 Tb5 C51 107.0(6) . .
O52 Tb5 C51 25.8(5) 3_565 .
O52 Tb5 C51 79.3(6) 2_665 .
O51 Tb5 C51 131.9(5) 3_565 .
O51 Tb5 C51 27.6(6) . .
O51 Tb5 C51 97.6(6) 2_665 .
O5 Tb5 C51 101.2(6) 2_665 2_665
O5 Tb5 C51 152.5(6) . 2_665
O5 Tb5 C51 77.6(6) 3_565 2_665
O52 Tb5 C51 25.8(5) . 2_665
O52 Tb5 C51 79.3(6) 3_565 2_665
O52 Tb5 C51 107.0(6) 2_665 2_665
O51 Tb5 C51 97.6(6) 3_565 2_665
O51 Tb5 C51 131.9(5) . 2_665
O51 Tb5 C51 27.6(6) 2_665 2_665
C51 Tb5 C51 104.6(6) . 2_665
O5 Tb5 C51 152.5(6) 2_665 3_565
O5 Tb5 C51 77.6(6) . 3_565
O5 Tb5 C51 101.2(6) 3_565 3_565
O52 Tb5 C51 79.3(6) . 3_565
O52 Tb5 C51 107.0(6) 3_565 3_565
O52 Tb5 C51 25.8(5) 2_665 3_565
O51 Tb5 C51 27.6(6) 3_565 3_565
O51 Tb5 C51 97.6(6) . 3_565
O51 Tb5 C51 131.9(5) 2_665 3_565
C51 Tb5 C51 104.6(6) . 3_565
C51 Tb5 C51 104.6(6) 2_665 3_565
O6 Tb6 O6 74.5(4) 2_665 .
O6 Tb6 O6 74.5(4) 2_665 3_565
O6 Tb6 O6 74.5(4) . 3_565
O6 Tb6 O62 86.1(5) 2_665 .
O6 Tb6 O62 146.8(4) . .
O6 Tb6 O62 126.3(4) 3_565 .
O6 Tb6 O62 146.8(5) 2_665 2_665
O6 Tb6 O62 126.3(4) . 2_665
O6 Tb6 O62 86.1(5) 3_565 2_665
O62 Tb6 O62 84.1(5) . 2_665
O6 Tb6 O62 126.3(4) 2_665 3_565
O6 Tb6 O62 86.1(5) . 3_565
O6 Tb6 O62 146.8(5) 3_565 3_565
O62 Tb6 O62 84.1(5) . 3_565
O62 Tb6 O62 84.1(5) 2_665 3_565
O6 Tb6 O61 71.8(4) 2_665 .
O6 Tb6 O61 137.7(4) . .
O6 Tb6 O61 72.4(4) 3_565 .
O62 Tb6 O61 54.0(4) . .
O62 Tb6 O61 76.7(4) 2_665 .
O62 Tb6 O61 135.0(4) 3_565 .
O6 Tb6 O61 137.7(4) 2_665 2_665
O6 Tb6 O61 72.4(4) . 2_665
O6 Tb6 O61 71.8(4) 3_565 2_665
O62 Tb6 O61 135.0(4) . 2_665
O62 Tb6 O61 54.0(4) 2_665 2_665
O62 Tb6 O61 76.7(4) 3_565 2_665
O61 Tb6 O61 119.66(5) . 2_665
O6 Tb6 O61 72.4(4) 2_665 3_565
O6 Tb6 O61 71.8(4) . 3_565
O6 Tb6 O61 137.7(4) 3_565 3_565
O62 Tb6 O61 76.7(4) . 3_565
O62 Tb6 O61 135.0(4) 2_665 3_565
O62 Tb6 O61 54.0(4) 3_565 3_565
O61 Tb6 O61 119.66(6) . 3_565
O61 Tb6 O61 119.66(5) 2_665 3_565
O6 Tb6 C61 150.7(5) 2_665 2_665
O6 Tb6 C61 100.0(5) . 2_665
O6 Tb6 C61 76.3(5) 3_565 2_665
O62 Tb6 C61 109.6(6) . 2_665
O62 Tb6 C61 26.3(5) 2_665 2_665
O62 Tb6 C61 80.9(5) 3_565 2_665
O61 Tb6 C61 97.0(5) . 2_665
O61 Tb6 C61 27.8(5) 2_665 2_665
O61 Tb6 C61 134.2(5) 3_565 2_665
O6 Tb6 C61 100.0(5) 2_665 3_565
O6 Tb6 C61 76.3(5) . 3_565
O6 Tb6 C61 150.7(5) 3_565 3_565
O62 Tb6 C61 80.9(5) . 3_565
O62 Tb6 C61 109.6(6) 2_665 3_565
O62 Tb6 C61 26.3(5) 3_565 3_565
O61 Tb6 C61 134.2(5) . 3_565
O61 Tb6 C61 97.0(5) 2_665 3_565
O61 Tb6 C61 27.8(5) 3_565 3_565
C61 Tb6 C61 106.6(5) 2_665 3_565
O6 Tb6 C61 76.3(5) 2_665 .
O6 Tb6 C61 150.7(5) . .
O6 Tb6 C61 100.0(5) 3_565 .
O62 Tb6 C61 26.3(5) . .
O62 Tb6 C61 80.9(5) 2_665 .
O62 Tb6 C61 109.6(6) 3_565 .
O61 Tb6 C61 27.8(5) . .
O61 Tb6 C61 134.2(5) 2_665 .
O61 Tb6 C61 97.0(5) 3_565 .
C61 Tb6 C61 106.6(4) 2_665 .
C61 Tb6 C61 106.6(4) 3_565 .
O2N1 Cr1 O1A1 93.0(6) . .
O2N1 Cr1 O1N1 91.7(6) . .
O1A1 Cr1 O1N1 174.8(6) . .
O2N1 Cr1 O1A2 179.8(6) . .
O1A1 Cr1 O1A2 86.8(6) . .
O1N1 Cr1 O1A2 88.4(5) . .
O2N1 Cr1 O3G1 86.5(5) . .
O1A1 Cr1 O3G1 95.3(6) . .
O1N1 Cr1 O3G1 87.0(5) . .
O1A2 Cr1 O3G1 93.7(5) . .
O2N1 Cr1 N1 82.9(6) . .
O1A1 Cr1 N1 92.1(6) . .
O1N1 Cr1 N1 86.4(6) . .
O1A2 Cr1 N1 97.0(6) . .
O3G1 Cr1 N1 167.3(6) . .
O2N1 Cr1 Tb2 95.0(4) . .
O1A1 Cr1 Tb2 141.0(4) . .
O1N1 Cr1 Tb2 40.3(3) . .
O1A2 Cr1 Tb2 85.2(4) . .
O3G1 Cr1 Tb2 47.4(4) . .
N1 Cr1 Tb2 126.7(5) . .
O2N1 Cr1 Tb1 41.3(4) . .
O1A1 Cr1 Tb1 86.1(5) . .
O1N1 Cr1 Tb1 98.8(4) . .
O1A2 Cr1 Tb1 138.8(4) . .
O3G1 Cr1 Tb1 46.8(4) . .
N1 Cr1 Tb1 123.8(5) . .
Tb2 Cr1 Tb1 75.43(7) . .
O2N2 Cr2 O1N2 92.5(5) . .
O2N2 Cr2 O3G2 86.5(5) . .
O1N2 Cr2 O3G2 88.1(5) . .
O2N2 Cr2 O1A6 90.6(6) . .
O1N2 Cr2 O1A6 175.6(6) . .
O3G2 Cr2 O1A6 95.2(5) . .
O2N2 Cr2 O1A7 179.9(6) . .
O1N2 Cr2 O1A7 87.5(5) . .
O3G2 Cr2 O1A7 93.6(5) . .
O1A6 Cr2 O1A7 89.3(6) . .
O2N2 Cr2 N2 81.8(6) . .
O1N2 Cr2 N2 85.2(6) . .
O3G2 Cr2 N2 166.2(6) . .
O1A6 Cr2 N2 92.2(7) . .
O1A7 Cr2 N2 98.1(6) . .
O2N2 Cr2 Tb4 95.6(4) . .
O1N2 Cr2 Tb4 40.8(4) . .
O3G2 Cr2 Tb4 47.9(3) . .
O1A6 Cr2 Tb4 141.8(4) . .
O1A7 Cr2 Tb4 84.5(4) . .
N2 Cr2 Tb4 126.0(5) . .
O2N2 Cr2 Tb3 41.5(4) . .
O1N2 Cr2 Tb3 100.2(4) . .
O3G2 Cr2 Tb3 46.7(3) . .
O1A6 Cr2 Tb3 84.3(5) . .
O1A7 Cr2 Tb3 138.6(4) . .
N2 Cr2 Tb3 122.9(5) . .
Tb4 Cr2 Tb3 76.15(7) . .
C1X1 O1X1 Tb2 120.3(12) . .
C1X1 O2X1 Tb1 121.1(12) 3_565 .
C2X1 O3X1 Tb1 124.0(11) 3_565 .
C2X1 O4X1 Tb2 123.9(11) . .
O2X1 C1X1 O1X1 130.6(17) 2_665 .
O2X1 C1X1 C2X1 114.3(18) 2_665 .
O1X1 C1X1 C2X1 115.1(18) . .
O3X1 C2X1 O4X1 134.4(17) 2_665 .
O3X1 C2X1 C1X1 113.6(16) 2_665 .
O4X1 C2X1 C1X1 112.0(17) . .
C5N1 N1 C3N1 108.7(17) . .
C5N1 N1 C1N1 114.0(18) . .
C3N1 N1 C1N1 113.4(19) . .
C5N1 N1 Cr1 115.7(12) . .
C3N1 N1 Cr1 101.7(13) . .
C1N1 N1 Cr1 102.8(13) . .
C2N1 O1N1 Cr1 108.0(13) . .
C2N1 O1N1 Tb2 141.5(12) . .
Cr1 O1N1 Tb2 105.7(5) . .
C4N1 O2N1 Cr1 117.6(14) . .
C4N1 O2N1 Tb1 135.2(15) . .
Cr1 O2N1 Tb1 105.3(5) . .
C2N1 C1N1 N1 113(2) . .
C1N1 C2N1 O1N1 116(2) . .
O2N1 C4N1 C3N1 112(2) . .
C4N1 C3N1 N1 113(2) . .
C6N1 C5N1 N1 122(2) . .
C7N1 C6N1 C5N1 121(3) . .
C6N1 C7N1 C8N1 123(3) . .
C1G1 O1G1 Tb2 123.2(11) . .
C2G1 O3G1 Cr1 122.7(11) . .
C2G1 O3G1 Tb1 112.7(10) . .
Cr1 O3G1 Tb1 97.5(5) . .
C2G1 O3G1 Tb2 113.5(10) . .
Cr1 O3G1 Tb2 96.7(5) . .
Tb1 O3G1 Tb2 111.9(5) . .
O2G1 C1G1 O1G1 123.7(16) . .
O2G1 C1G1 C2G1 122.3(16) . .
O1G1 C1G1 C2G1 114.0(16) . .
O3G1 C2G1 C1G1 110.0(14) . .
C1A1 O1A1 Cr1 125.0(12) . .
C1A1 O2A1 Tb1 137.6(15) . .
O2A1 C1A1 O1A1 124.9(19) . .
O2A1 C1A1 C2A1 119(2) . .
O1A1 C1A1 C2A1 116.3(19) . .
C1A2 O1A2 Cr1 127.5(11) . .
C1A2 O2A2 Tb2 134.2(12) . .
O2A2 C1A2 O1A2 123.8(17) . .
O2A2 C1A2 C2A2 118.0(19) . .
O1A2 C1A2 C2A2 117.7(15) . .
C3A2 C2A2 C1A2 105(3) . .
C2A2 C3A2 S2A 141(5) . .
C2A2 C3A2 S2 113(4) . .
S2A C3A2 S2 29(3) . .
S2A S2 C5A2 63(6) . .
S2A S2 C3A2 51(5) . .
C5A2 S2 C3A2 111(4) . .
S2 S2A C5A2 82(7) . .
S2 S2A C3A2 101(7) . .
C5A2 S2A C3A2 163(6) . .
S2A C5A2 S2 35(3) . .
C1A3 O1A3 Tb1 101.0(10) . .
C1A3 O2A3 Tb2 152.0(13) . .
C1A3 O2A3 Tb1 89.5(11) . .
Tb2 O2A3 Tb1 111.0(5) . .
O1A3 C1A3 O2A3 118.6(16) . .
O1A3 C1A3 C2A3 120.0(17) . .
O2A3 C1A3 C2A3 121.1(19) . .
O1A3 C1A3 Tb1 55.3(9) . .
O2A3 C1A3 Tb1 64.1(9) . .
C2A3 C1A3 Tb1 174.1(14) . .
C1A4 O1A4 Tb1 87.5(14) . .
C1A4 O2A4 Tb1 89.2(14) . .
O1A4 C1A4 O2A4 127(2) . .
O1A4 C1A4 C2A4 121(2) . .
O2A4 C1A4 C2A4 111(3) . .
O1A4 C1A4 Tb1 65.3(12) . .
O2A4 C1A4 Tb1 63.3(12) . .
C2A4 C1A4 Tb1 157.1(17) . .
C1A5 O1A5 Tb2 136.8(13) . .
O2A5 C1A5 O1A5 119(2) . .
O2A5 C1A5 C2A5 122(3) . .
O1A5 C1A5 C2A5 118(2) . .
O2A5 C1A5 C3A5 116(4) . .
O1A5 C1A5 C3A5 117(3) . .
C2A5 C1A5 C3A5 36(3) . .
C3A5 C2A5 C1A5 76(5) . .
C2A5 C3A5 C1A5 68(5) . .
C1X2 O1X2 Tb3 122.0(11) . .
C1X2 O2X2 Tb4 118.4(12) 3_565 .
C2X2 O3X2 Tb4 117.4(11) . .
C2X2 O4X2 Tb3 121.4(11) 2_665 .
O2X2 C1X2 O1X2 126.9(16) 2_665 .
O2X2 C1X2 C2X2 118.2(19) 2_665 2_665
O1X2 C1X2 C2X2 114.9(17) . 2_665
O3X2 C2X2 O4X2 126.5(16) . 3_565
O3X2 C2X2 C1X2 117.6(17) . 3_565
O4X2 C2X2 C1X2 115.9(17) 3_565 3_565
C3N2 N2 C1N2 115.3(19) . .
C3N2 N2 C5N2 112.5(17) . .
C1N2 N2 C5N2 109.5(18) . .
C3N2 N2 Cr2 102.4(13) . .
C1N2 N2 Cr2 105.1(11) . .
C5N2 N2 Cr2 111.6(12) . .
C2N2 O1N2 Cr2 106.2(13) . .
C2N2 O1N2 Tb4 136.3(11) . .
Cr2 O1N2 Tb4 104.8(5) . .
C4N2 O2N2 Cr2 117.9(13) . .
C4N2 O2N2 Tb3 134.8(13) . .
Cr2 O2N2 Tb3 105.0(5) . .
N2 C1N2 C2N2 109.3(18) . .
O1N2 C2N2 C1N2 110.1(15) . .
N2 C3N2 C4N2 114.9(18) . .
O2N2 C4N2 C3N2 105.8(17) . .
C6N2 C5N2 N2 113.4(17) . .
C7N2 C6N2 C5N2 105(2) . .
C8N2 C7N2 C6N2 116(3) . .
C1G2 O1G2 Tb4 123.3(10) . .
C2G2 O3G2 Cr2 122.2(10) . .
C2G2 O3G2 Tb3 113.5(9) . .
Cr2 O3G2 Tb3 97.9(5) . .
C2G2 O3G2 Tb4 112.5(10) . .
Cr2 O3G2 Tb4 96.3(4) . .
Tb3 O3G2 Tb4 112.7(4) . .
O1G2 C1G2 O2G2 125.4(16) . .
O1G2 C1G2 C2G2 116.5(15) . .
O2G2 C1G2 C2G2 118.1(16) . .
O3G2 C2G2 C1G2 108.6(14) . .
C1A6 O1A6 Cr2 128.3(13) . .
C1A6 O2A6 Tb3 134.9(13) . .
O2A6 C1A6 O1A6 125.6(18) . .
O2A6 C1A6 C2A6 121.1(19) . .
O1A6 C1A6 C2A6 113.2(19) . .
C1A7 O1A7 Cr2 128.9(11) . .
C1A7 O2A7 Tb4 135.9(12) . .
O1A7 C1A7 O2A7 122.8(18) . .
O1A7 C1A7 C2A7 118.6(17) . .
O2A7 C1A7 C2A7 119(2) . .
C1A8 O1A8 Tb3 102.2(10) . .
C1A8 O2A8 Tb4 154.4(14) . .
C1A8 O2A8 Tb3 90.8(12) . .
Tb4 O2A8 Tb3 112.7(5) . .
O2A8 C1A8 O1A8 115.6(17) . .
O2A8 C1A8 C2A8 122.5(18) . .
O1A8 C1A8 C2A8 121.7(17) . .
O2A8 C1A8 Tb3 63.7(10) . .
O1A8 C1A8 Tb3 52.0(9) . .
C2A8 C1A8 Tb3 173.1(15) . .
C1A9 O1A9 Tb3 94.9(14) . .
C1A9 O2A9 Tb3 91.0(13) . .
O1A9 C1A9 O2A9 119.8(19) . .
O1A9 C1A9 C2A9 127(2) . .
O2A9 C1A9 C2A9 113(2) . .
O1A9 C1A9 Tb3 59.3(11) . .
O2A9 C1A9 Tb3 60.9(10) . .
C2A9 C1A9 Tb3 167.3(19) . .
C1A0 O1A0 Tb4 138.8(13) . .
O1A0 C1A0 O2A0 127(2) . .
O1A0 C1A0 C2A0 118.3(18) . .
O2A0 C1A0 C2A0 114(2) . .
C3A0 C2A0 C1A0 114(3) . .
C2A0 C3A0 S10 132(5) . .
C3A0 S10 C4A0 106(4) . .
C51 O51 Tb5 92.0(14) . .
C51 O52 Tb5 97.4(12) 2_665 .
O52 C51 O51 117(2) 3_565 .
O52 C51 C52 128(2) 3_565 .
O51 C51 C52 114(2) . .
O52 C51 Tb5 56.8(11) 3_565 .
O51 C51 Tb5 60.4(11) . .
C52 C51 Tb5 171.4(19) . .
C61 O61 Tb6 88.9(12) . .
C61 O62 Tb6 93.8(12) . .
O62 C61 O61 123(2) . .
O62 C61 C62 118.3(18) . .
O61 C61 C62 118.8(19) . .
O62 C61 Tb6 59.9(11) . .
O61 C61 Tb6 63.3(10) . .
C62 C61 Tb6 172.9(15) . .
C63 C62 C63A 35(3) . .
C63 C62 C61 112(3) . .
C63A C62 C61 118(3) . .
C63A C63 C62 75(6) . .
C63A C63 S6A 62(6) . .
C62 C63 S6A 106(3) . .
C63A C63 S6 81(7) . .
C62 C63 S6 108(3) . .
S6A C63 S6 19.6(13) . .
C63A C63 S6B 39(6) . .
C62 C63 S6B 102(4) . .
S6A C63 S6B 25(2) . .
S6 C63 S6B 45(2) . .
C63 C63A C62 69(6) . .
C63 C63A S6A 91(7) . .
C62 C63A S6A 116(4) . .
C63 C63A S6B 123(8) . .
C62 C63A S6B 135(5) . .
S6A C63A S6B 34(3) . .
C63 C63A S6 75(6) . .
C62 C63A S6 104(4) . .
S6A C63A S6 17.7(16) . .
S6B C63A S6 52(3) . .
S6A S6 S6B 6(5) . .
S6A S6 C63 73(5) . .
S6B S6 C63 79(3) . .
S6A S6 C63A 50(4) . .
S6B S6 C63A 56(3) . .
C63 S6 C63A 24(2) . .
S6A S6 C64 69(5) . .
S6B S6 C64 65(4) . .
C63 S6 C64 98(3) . .
C63A S6 C64 93(3) . .
S6 S6A S6B 170(8) . .
S6 S6A C63A 112(5) . .
S6B S6A C63A 77(5) . .
S6 S6A C63 87(5) . .
S6B S6A C63 102(5) . .
C63A S6A C63 26(2) . .
S6 S6A C64 92(5) . .
S6B S6A C64 82(5) . .
C63A S6A C64 111(4) . .
C63 S6A C64 105(4) . .
S6A S6B S6 4(3) . .
S6A S6B C63A 68(5) . .
S6 S6B C63A 72(4) . .
S6A S6B C64 69(5) . .
S6 S6B C64 67(4) . .
C63A S6B C64 102(5) . .
S6A S6B C63 53(4) . .
S6 S6B C63 56(3) . .
C63A S6B C63 18(3) . .
C64 S6B C63 88(4) . .
S6A C64 S6B 29(2) . .
S6A C64 S6 18.7(15) . .
S6B C64 S6 48(3) . .
N1S C1S C2S 172(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O2N1 2.307(13) .
Tb1 O2A1 2.334(14) .
Tb1 O3X1 2.419(11) .
Tb1 O2A4 2.439(14) .
Tb1 O2X1 2.455(13) .
Tb1 O1A3 2.465(12) .
Tb1 O3G1 2.479(13) .
Tb1 O1A4 2.481(16) .
Tb1 O2A3 2.648(13) .
Tb1 C1A4 2.73(2) .
Tb1 C1A3 2.944(17) .
Tb1 Cr1 3.371(3) .
Tb2 O1N1 2.259(12) .
Tb2 O1A5 2.292(13) .
Tb2 O2A3 2.344(12) .
Tb2 O4X1 2.370(13) .
Tb2 O1G1 2.386(11) .
Tb2 O2A2 2.413(12) .
Tb2 O1X1 2.426(12) .
Tb2 O3G1 2.491(13) .
Tb2 Cr1 3.360(3) .
Tb3 O2N2 2.313(13) .
Tb3 O2A6 2.402(13) .
Tb3 O1A8 2.412(13) .
Tb3 O1A9 2.415(14) .
Tb3 O1X2 2.445(13) .
Tb3 O2A9 2.446(13) .
Tb3 O4X2 2.448(12) .
Tb3 O3G2 2.480(11) .
Tb3 O2A8 2.683(14) .
Tb3 C1A9 2.80(2) .
Tb3 C1A8 2.99(2) .
Tb3 Cr2 3.374(3) .
Tb4 O1N2 2.270(12) .
Tb4 O2A8 2.296(13) .
Tb4 O1A0 2.307(12) .
Tb4 O1G2 2.388(11) .
Tb4 O2X2 2.411(12) .
Tb4 O2A7 2.416(12) .
Tb4 O3X2 2.439(11) .
Tb4 O3G2 2.506(12) .
Tb4 Cr2 3.356(3) .
Tb5 O5 2.374(12) 2_665
Tb5 O5 2.374(12) .
Tb5 O5 2.374(12) 3_565
Tb5 O52 2.396(14) .
Tb5 O52 2.396(14) 3_565
Tb5 O52 2.396(14) 2_665
Tb5 O51 2.468(13) 3_565
Tb5 O51 2.469(13) .
Tb5 O51 2.469(13) 2_665
Tb5 C51 2.84(2) .
Tb5 C51 2.84(2) 2_665
Tb5 C51 2.84(2) 3_565
Tb6 O6 2.379(11) 2_665
Tb6 O6 2.379(11) .
Tb6 O6 2.379(11) 3_565
Tb6 O62 2.407(13) .
Tb6 O62 2.407(13) 2_665
Tb6 O62 2.407(13) 3_565
Tb6 O61 2.482(12) .
Tb6 O61 2.482(12) 2_665
Tb6 O61 2.482(12) 3_565
Tb6 C61 2.78(2) 2_665
Tb6 C61 2.78(2) 3_565
Tb6 C61 2.78(2) .
Cr1 O2N1 1.922(15) .
Cr1 O1A1 1.951(14) .
Cr1 O1N1 1.949(12) .
Cr1 O1A2 1.978(14) .
Cr1 O3G1 1.982(12) .
Cr1 N1 2.089(15) .
Cr2 O2N2 1.932(13) .
Cr2 O1N2 1.959(12) .
Cr2 O3G2 1.974(12) .
Cr2 O1A6 1.975(14) .
Cr2 O1A7 2.019(13) .
Cr2 N2 2.101(17) .
O1X1 C1X1 1.26(2) .
O2X1 C1X1 1.24(2) 3_565
O3X1 C2X1 1.22(2) 3_565
O4X1 C2X1 1.25(2) .
C1X1 O2X1 1.24(2) 2_665
C1X1 C2X1 1.63(2) .
C2X1 O3X1 1.22(2) 2_665
N1 C5N1 1.47(3) .
N1 C3N1 1.49(3) .
N1 C1N1 1.56(3) .
O1N1 C2N1 1.42(2) .
O2N1 C4N1 1.33(2) .
C1N1 C2N1 1.35(3) .
C4N1 C3N1 1.45(3) .
C5N1 C6N1 1.44(3) .
C6N1 C7N1 1.36(4) .
C7N1 C8N1 1.54(4) .
O1G1 C1G1 1.33(2) .
O2G1 C1G1 1.17(2) .
O3G1 C2G1 1.412(19) .
C1G1 C2G1 1.54(3) .
O1A1 C1A1 1.33(3) .
O2A1 C1A1 1.26(2) .
C1A1 C2A1 1.54(3) .
O1A2 C1A2 1.29(2) .
O2A2 C1A2 1.25(2) .
C1A2 C2A2 1.51(3) .
C2A2 C3A2 1.420(2) .
C3A2 S2A 1.52(8) .
C3A2 S2 1.94(8) .
S2 S2A 0.95(7) .
S2 C5A2 1.62(9) .
S2A C5A2 1.46(10) .
O1A3 C1A3 1.21(2) .
O2A3 C1A3 1.31(2) .
C1A3 C2A3 1.47(3) .
O1A4 C1A4 1.25(3) .
O2A4 C1A4 1.26(3) .
C1A4 C2A4 1.49(3) .
O1A5 C1A5 1.29(3) .
O2A5 C1A5 1.27(3) .
C1A5 C2A5 1.53(4) .
C1A5 C3A5 1.60(8) .
C2A5 C3A5 0.96(8) .
O1X2 C1X2 1.28(2) .
O2X2 C1X2 1.24(2) 3_565
O3X2 C2X2 1.26(2) .
O4X2 C2X2 1.27(2) 2_665
C1X2 O2X2 1.24(2) 2_665
C1X2 C2X2 1.51(2) 2_665
C2X2 O4X2 1.27(2) 3_565
C2X2 C1X2 1.51(2) 3_565
N2 C3N2 1.39(3) .
N2 C1N2 1.45(3) .
N2 C5N2 1.54(3) .
O1N2 C2N2 1.36(2) .
O2N2 C4N2 1.40(2) .
C1N2 C2N2 1.54(3) .
C3N2 C4N2 1.51(3) .
C5N2 C6N2 1.50(3) .
C6N2 C7N2 1.511(2) .
C7N2 C8N2 1.53(4) .
O1G2 C1G2 1.25(2) .
O2G2 C1G2 1.26(2) .
O3G2 C2G2 1.408(19) .
C1G2 C2G2 1.56(2) .
O1A6 C1A6 1.27(2) .
O2A6 C1A6 1.23(2) .
C1A6 C2A6 1.48(3) .
O1A7 C1A7 1.23(2) .
O2A7 C1A7 1.26(2) .
C1A7 C2A7 1.49(3) .
O1A8 C1A8 1.34(2) .
O2A8 C1A8 1.29(2) .
C1A8 C2A8 1.45(3) .
O1A9 C1A9 1.22(3) .
O2A9 C1A9 1.32(3) .
C1A9 C2A9 1.57(3) .
O1A0 C1A0 1.20(3) .
O2A0 C1A0 1.30(2) .
C1A0 C2A0 1.58(3) .
C2A0 C3A0 1.510(2) .
C3A0 S10 1.58(6) .
S10 C4A0 1.63(9) .
O51 C51 1.32(2) .
O52 C51 1.24(3) 2_665
C51 O52 1.24(3) 3_565
C51 C52 1.40(3) .
O61 C61 1.29(2) .
O62 C61 1.23(2) .
C61 C62 1.54(3) .
C62 C63 1.35(5) .
C62 C63A 1.39(7) .
C63 C63A 0.83(7) .
C63 S6A 1.87(6) .
C63 S6 1.95(6) .
C63 S6B 2.29(9) .
C63A S6A 1.65(7) .
C63A S6B 1.73(10) .
C63A S6 1.99(7) .
S6 S6A 0.66(4) .
S6 S6B 1.65(8) .
S6 C64 2.04(9) .
S6A S6B 1.00(7) .
S6A C64 1.91(10) .
S6B C64 2.02(11) .
N1S C1S 1.17(4) .
C1S C2S 1.510(2) .
