#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:46:14 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188147 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/06/7040611.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_7040611
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            'C147 H283.5 Cr6 N7.5 O145.5 Tb14'
_chemical_formula_weight         7021.19
_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                   23.7804(3)
_cell_length_b                   23.7804(3)
_cell_length_c                   31.8903(3)
_cell_measurement_reflns_used    27424
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.8010
_cell_measurement_theta_min      3.0320
_cell_volume                     15618.1(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            105211
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.13
_exptl_absorpt_coefficient_mu    3.404
_exptl_absorpt_correction_T_max  0.5223
_exptl_absorpt_correction_T_min  0.2535
_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    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6872
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.546
_refine_diff_density_min         -1.498
_refine_diff_density_rms         0.168
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.218(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         21210
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0640
_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)+(0.0750P)²+133.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                15192
_reflns_number_total             21210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03392j2.cif
_cod_data_source_block           s2022a
_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_cell_volume        15618.0(3)
_cod_original_sg_symbol_H-M      P31C
_cod_original_formula_sum        'C147 H283.50 Cr6 N7.50 O145.50 Tb14'
_cod_database_code               7040611
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 0.52537(3) 0.86005(4) 0.322788(19) 0.04447(18) Uani 1 1 d .
Tb2 Tb 0.59388(4) 0.73709(4) 0.29227(2) 0.0530(2) Uani 1 1 d .
Tb3 Tb 0.87723(4) 1.38154(4) 0.05884(2) 0.04243(17) Uani 1 1 d .
Tb4 Tb 0.79208(4) 1.18622(4) 0.08951(2) 0.0492(2) Uani 1 1 d .
Tb5 Tb 0.6667 0.3333 0.20392(3) 0.0472(3) Uani 1 3 d S
Tb6 Tb 0.3333 0.6667 0.17673(3) 0.0396(3) Uani 1 3 d S
Cr1 Cr 0.66980(12) 0.87715(15) 0.34685(8) 0.0593(8) Uani 1 1 d .
Cr2 Cr 0.92591(13) 1.27630(14) 0.03131(7) 0.0499(6) Uani 1 1 d .
O1X1 O 0.4235(5) 0.8079(5) 0.2843(3) 0.042(2) Uani 1 1 d U
O2X1 O 0.4766(5) 0.6737(5) 0.2776(3) 0.045(2) Uani 1 1 d .
O3X1 O 0.5325(5) 0.6436(6) 0.3379(3) 0.049(3) Uani 1 1 d .
O4X1 O 0.4484(5) 0.8851(5) 0.3509(3) 0.047(2) Uani 1 1 d .
C1X1 C 0.3818(8) 0.8223(7) 0.2935(4) 0.045(3) Uani 1 1 d U
C2X1 C 0.4755(8) 0.6057(8) 0.3318(4) 0.045(4) Uani 1 1 d .
N1 N 0.7615(7) 0.9541(8) 0.3293(5) 0.077(5) Uani 1 1 d U
O1N1 O 0.6339(5) 0.9239(6) 0.3184(3) 0.058(3) Uani 1 1 d .
O2N1 O 0.6784(5) 0.8413(7) 0.2941(3) 0.069(4) Uani 1 1 d .
C1N1 C 0.7468(11) 1.0002(12) 0.3068(8) 0.109(9) Uani 1 1 d U
H1NA H 0.7508 1.0341 0.3266 0.131 Uiso 1 1 calc R
H1NB H 0.7792 1.0220 0.2842 0.131 Uiso 1 1 calc R
C2N1 C 0.6822(11) 0.9686(13) 0.2885(8) 0.111(9) Uani 1 1 d U
H2NA H 0.6710 1.0018 0.2799 0.134 Uiso 1 1 calc R
H2NB H 0.6816 0.9442 0.2632 0.134 Uiso 1 1 calc R
C3N1 C 0.7875(10) 0.9219(13) 0.3007(6) 0.092(7) Uani 1 1 d U
H3NA H 0.8222 0.9549 0.2827 0.110 Uiso 1 1 calc R
H3NB H 0.8062 0.9004 0.3176 0.110 Uiso 1 1 calc R
C4N1 C 0.7384(9) 0.8772(10) 0.2764(6) 0.079(6) Uani 1 1 d U
H4N1 H 0.7339 0.9002 0.2519 0.095 Uiso 1 1 calc R
H4N2 H 0.7518 0.8467 0.2656 0.095 Uiso 1 1 calc R
C5N1 C 0.8067(9) 0.9844(10) 0.3674(7) 0.075(6) Uani 1 1 d .
H5NA H 0.7874 1.0040 0.3858 0.090 Uiso 1 1 calc R
H5NB H 0.8070 0.9489 0.3834 0.090 Uiso 1 1 calc R
C6N1 C 0.8717(9) 1.0322(12) 0.3593(10) 0.111(10) Uani 1 1 d .
H6NA H 0.8718 1.0688 0.3445 0.133 Uiso 1 1 calc R
H6NB H 0.8907 1.0134 0.3401 0.133 Uiso 1 1 calc R
C7N1 C 0.9120(13) 1.0568(13) 0.3950(12) 0.130(11) Uani 1 1 d U
H7NA H 0.9054 1.0199 0.4128 0.156 Uiso 1 1 calc R
H7NB H 0.8985 1.0834 0.4114 0.156 Uiso 1 1 calc R
C8N1 C 0.9873(13) 1.0998(15) 0.3844(13) 0.152(14) Uani 1 1 d U
H8NA H 1.0120 1.1158 0.4105 0.228 Uiso 1 1 calc R
H8NB H 0.9944 1.1367 0.3669 0.228 Uiso 1 1 calc R
H8NC H 1.0016 1.0734 0.3692 0.228 Uiso 1 1 calc R
O1G1 O 0.4562(5) 0.7590(5) 0.3583(3) 0.043(2) Uani 1 1 d .
O2G1 O 0.4455(5) 0.6797(5) 0.3989(3) 0.047(2) Uani 1 1 d .
O3G1 O 0.5811(5) 0.8016(5) 0.3477(3) 0.049(3) Uani 1 1 d .
C1G1 C 0.4792(7) 0.7305(7) 0.3806(4) 0.040(3) Uani 1 1 d .
C2G1 C 0.5519(7) 0.7642(7) 0.3849(4) 0.043(3) Uani 1 1 d .
H2GA H 0.5659 0.7930 0.4097 0.051 Uiso 1 1 calc R
H2GB H 0.5658 0.7316 0.3887 0.051 Uiso 1 1 calc R
O1A1 O 0.5596(5) 0.8982(5) 0.3921(3) 0.053(3) Uani 1 1 d .
O2A1 O 0.6606(6) 0.9124(7) 0.4001(3) 0.062(3) Uani 1 1 d .
C1A1 C 0.6168(11) 0.9209(8) 0.4115(5) 0.069(6) Uani 1 1 d .
C2A1 C 0.6206(10) 0.9571(10) 0.4527(5) 0.074(6) Uani 1 1 d .
H2AA H 0.5806 0.9589 0.4562 0.111 Uiso 1 1 calc R
H2AB H 0.6579 1.0013 0.4514 0.111 Uiso 1 1 calc R
H2AC H 0.6259 0.9339 0.4764 0.111 Uiso 1 1 calc R
O1A2 O 0.7091(5) 0.8343(7) 0.3790(4) 0.066(3) Uani 1 1 d .
O2A2 O 0.6607(6) 0.7371(7) 0.3468(3) 0.066(3) Uani 1 1 d .
C1A2 C 0.7008(9) 0.7776(11) 0.3725(5) 0.060(5) Uani 1 1 d .
C2A2 C 0.7394(9) 0.7571(12) 0.4002(6) 0.083(6) Uani 1 1 d .
H2AD H 0.7723 0.7949 0.4158 0.124 Uiso 1 1 calc R
H2AE H 0.7608 0.7394 0.3827 0.124 Uiso 1 1 calc R
H2AF H 0.7100 0.7238 0.4200 0.124 Uiso 1 1 calc R
O1A3 O 0.5457(5) 0.8108(5) 0.2667(3) 0.047(3) Uani 1 1 d .
O2A3 O 0.5896(5) 0.7740(6) 0.2211(3) 0.055(3) Uani 1 1 d .
C1A3 C 0.5658(8) 0.8101(9) 0.2289(4) 0.053(4) Uani 1 1 d .
C2A3 C 0.5594(9) 0.8498(10) 0.1961(5) 0.067(5) Uani 1 1 d .
H2AG H 0.5133 0.8338 0.1907 0.101 Uiso 1 1 calc R
H2AH H 0.5802 0.8468 0.1703 0.101 Uiso 1 1 calc R
H2AI H 0.5803 0.8951 0.2053 0.101 Uiso 1 1 calc R
O1A4 O 0.5751(7) 0.6459(7) 0.2458(3) 0.071(4) Uani 1 1 d .
O2A4 O 0.6760(6) 0.7287(8) 0.2549(4) 0.077(4) Uani 1 1 d .
C1A4 C 0.6352(12) 0.6819(11) 0.2346(5) 0.065(5) Uani 1 1 d .
C2A4 C 0.6505(15) 0.6653(14) 0.1911(7) 0.117(10) Uani 1 1 d .
H2AJ H 0.6645 0.6331 0.1940 0.176 Uiso 1 1 calc R
H2AK H 0.6853 0.7047 0.1780 0.176 Uiso 1 1 calc R
H2AL H 0.6115 0.6475 0.1735 0.176 Uiso 1 1 calc R
O1A5 O 0.5326(6) 0.9407(5) 0.2771(3) 0.055(3) Uani 1 1 d .
O2A5 O 0.5557(7) 1.0341(7) 0.2506(4) 0.083(4) Uani 1 1 d .
C1A5 C 0.5528(8) 0.9993(8) 0.2811(5) 0.059(5) Uani 1 1 d .
C2A5 C 0.5702(11) 1.0291(9) 0.3235(6) 0.088(7) Uani 1 1 d .
H2AM H 0.5848 1.0755 0.3214 0.132 Uiso 1 1 calc R
H2AN H 0.6052 1.0234 0.3351 0.132 Uiso 1 1 calc R
H2AO H 0.5321 1.0079 0.3418 0.132 Uiso 1 1 calc R
O1X2 O 0.6964(5) 1.1348(5) 0.0439(3) 0.047(3) Uani 1 1 d .
O2X2 O 0.8832(5) 1.4786(5) 0.0316(3) 0.045(2) Uani 1 1 d .
O3X2 O 0.8106(6) 1.4156(5) 0.0978(3) 0.050(3) Uani 1 1 d .
O4X2 O 0.7098(5) 1.2159(5) 0.1045(3) 0.050(3) Uani 1 1 d .
C1X2 C 0.6491(9) 1.1435(8) 0.0513(4) 0.048(4) Uani 1 1 d .
C2X2 C 0.8132(7) 1.4685(8) 0.0881(4) 0.042(3) Uani 1 1 d .
O1G2 O 0.7755(5) 1.3313(5) 0.0255(3) 0.036(2) Uani 1 1 d .
O2G2 O 0.6999(5) 1.2531(5) -0.0148(3) 0.050(3) Uani 1 1 d .
O3G2 O 0.8385(5) 1.2682(5) 0.0335(3) 0.046(2) Uani 1 1 d .
C1G2 C 0.7546(7) 1.2819(8) 0.0019(4) 0.043(4) Uani 1 1 d .
C2G2 C 0.7971(7) 1.2538(7) -0.0033(4) 0.040(3) Uani 1 1 d .
H2GC H 0.7704 1.2061 -0.0071 0.048 Uiso 1 1 calc R
H2GD H 0.8244 1.2722 -0.0287 0.048 Uiso 1 1 calc R
N2 N 1.0170(8) 1.2864(7) 0.0447(4) 0.062(4) Uani 1 1 d D
O1N2 O 0.9598(5) 1.3596(5) 0.0596(3) 0.049(3) Uani 1 1 d .
O2N2 O 0.9019(5) 1.2278(6) 0.0841(3) 0.054(3) Uani 1 1 d .
C1N2 C 1.0521(9) 1.3445(11) 0.0686(5) 0.073(6) Uani 1 1 d .
H1NC H 1.0847 1.3791 0.0503 0.088 Uiso 1 1 calc R
H1ND H 1.0757 1.3368 0.0915 0.088 Uiso 1 1 calc R
C2N2 C 1.0085(11) 1.3669(13) 0.0872(7) 0.093(8) Uani 1 1 d .
H2NC H 0.9882 1.3418 0.1130 0.112 Uiso 1 1 calc R
H2ND H 1.0350 1.4132 0.0952 0.112 Uiso 1 1 calc R
C3N2 C 1.0008(9) 1.2315(8) 0.0692(6) 0.080(6) Uani 1 1 d D
H3NC H 1.0403 1.2384 0.0840 0.096 Uiso 1 1 calc R
H3ND H 0.9869 1.1938 0.0502 0.096 Uiso 1 1 calc R
C4N2 C 0.9470(9) 1.2143(11) 0.1019(6) 0.070(5) Uani 1 1 d .
H4NA H 0.9262 1.1677 0.1094 0.084 Uiso 1 1 calc R
H4NB H 0.9654 1.2404 0.1276 0.084 Uiso 1 1 calc R
C5N2 C 1.0530(9) 1.2872(10) 0.0055(6) 0.069(5) Uani 1 1 d .
H5NC H 1.0263 1.2457 -0.0096 0.083 Uiso 1 1 calc R
H5ND H 1.0567 1.3225 -0.0129 0.083 Uiso 1 1 calc R
C6N2 C 1.1199(10) 1.2964(13) 0.0116(8) 0.097(8) Uani 1 1 d .
H6NC H 1.1480 1.3383 0.0260 0.117 Uiso 1 1 calc R
H6ND H 1.1173 1.2611 0.0294 0.117 Uiso 1 1 calc R
C7N2 C 1.1488(14) 1.296(2) -0.0301(10) 0.170(18) Uani 1 1 d .
H7NC H 1.1156 1.2582 -0.0460 0.204 Uiso 1 1 calc R
H7ND H 1.1569 1.3354 -0.0454 0.204 Uiso 1 1 calc R
C8N2 C 1.2085(16) 1.293(2) -0.0310(14) 0.20(2) Uani 1 1 d .
H8ND H 1.2214 1.2930 -0.0602 0.297 Uiso 1 1 calc R
H8NE H 1.2015 1.2534 -0.0170 0.297 Uiso 1 1 calc R
H8NF H 1.2430 1.3311 -0.0165 0.297 Uiso 1 1 calc R
O1A6 O 0.9160(5) 1.3954(5) -0.0114(3) 0.045(2) Uani 1 1 d .
O2A6 O 0.9508(5) 1.3260(6) -0.0231(3) 0.051(3) Uani 1 1 d .
C1A6 C 0.9466(9) 1.3751(8) -0.0321(5) 0.054(4) Uani 1 1 d .
C2A6 C 0.9819(9) 1.4109(9) -0.0718(5) 0.062(5) Uani 1 1 d .
H2AP H 1.0039 1.3894 -0.0842 0.092 Uiso 1 1 calc R
H2AQ H 1.0140 1.4559 -0.0648 0.092 Uiso 1 1 calc R
H2AR H 0.9505 1.4104 -0.0919 0.092 Uiso 1 1 calc R
O1A7 O 0.8078(6) 1.1272(6) 0.0343(3) 0.054(3) Uani 1 1 d .
O2A7 O 0.8978(6) 1.1956(6) -0.0004(3) 0.050(3) Uani 1 1 d .
C1A7 C 0.8522(9) 1.1415(8) 0.0057(5) 0.051(4) Uani 1 1 d .
C2A7 C 0.8469(11) 1.0881(9) -0.0194(5) 0.070(5) Uani 1 1 d .
H2AS H 0.8093 1.0474 -0.0100 0.104 Uiso 1 1 calc R
H2AT H 0.8864 1.0853 -0.0161 0.104 Uiso 1 1 calc R
H2AU H 0.8415 1.0955 -0.0490 0.104 Uiso 1 1 calc R
O1A8 O 0.8197(6) 1.2303(6) 0.1597(3) 0.058(3) Uani 1 1 d .
O2A8 O 0.8433(6) 1.3094(6) 0.1145(3) 0.060(3) Uani 1 1 d .
C1A8 C 0.8427(8) 1.2916(9) 0.1534(5) 0.053(4) Uani 1 1 d .
C2A8 C 0.8653(9) 1.3403(9) 0.1886(5) 0.064(5) Uani 1 1 d .
H2AY H 0.8815 1.3839 0.1770 0.095 Uiso 1 1 calc R
H2AZ H 0.9001 1.3389 0.2041 0.095 Uiso 1 1 calc R
H2BA H 0.8289 1.3298 0.2076 0.095 Uiso 1 1 calc R
O1A9 O 0.8032(7) 1.1037(7) 0.1287(4) 0.068(3) Uani 1 1 d .
O2A9 O 0.7095(6) 1.1006(6) 0.1350(3) 0.062(3) Uani 1 1 d .
C1A9 C 0.7516(11) 1.0834(9) 0.1468(5) 0.063(5) Uani 1 1 d .
C2A9 C 0.7284(16) 1.0365(13) 0.1837(7) 0.115(10) Uani 1 1 d .
H2AV H 0.6967 0.9929 0.1739 0.173 Uiso 1 1 calc R
H2AW H 0.7080 1.0508 0.2046 0.173 Uiso 1 1 calc R
H2AX H 0.7655 1.0357 0.1964 0.173 Uiso 1 1 calc R
O1A0 O 0.9490(5) 1.4622(5) 0.1038(3) 0.049(3) Uani 1 1 d .
O2A0 O 1.0402(6) 1.5468(6) 0.1284(4) 0.073(4) Uani 1 1 d .
C1A0 C 1.0051(9) 1.5096(10) 0.0991(5) 0.059(5) Uani 1 1 d .
C2A0 C 1.0351(9) 1.5252(10) 0.0556(5) 0.068(5) Uani 1 1 d .
H2BB H 1.0035 1.4953 0.0352 0.102 Uiso 1 1 calc R
H2BC H 1.0737 1.5206 0.0553 0.102 Uiso 1 1 calc R
H2BD H 1.0473 1.5699 0.0482 0.102 Uiso 1 1 calc R
O5 O 0.6793(5) 0.4088(5) 0.1508(3) 0.047(2) Uani 1 1 d .
O51 O 0.6513(5) 0.2220(5) 0.2085(3) 0.053(3) Uani 1 1 d .
O52 O 0.7193(7) 0.2973(7) 0.2531(3) 0.070(3) Uani 1 1 d .
C51 C 0.6930(9) 0.2405(10) 0.2386(5) 0.068(6) Uani 1 1 d .
C52 C 0.7132(12) 0.1928(11) 0.2537(6) 0.082(6) Uani 1 1 d .
H52A H 0.6991 0.1806 0.2828 0.123 Uiso 1 1 calc R
H52B H 0.7606 0.2130 0.2522 0.123 Uiso 1 1 calc R
H52C H 0.6931 0.1539 0.2360 0.123 Uiso 1 1 calc R
O6 O 0.2810(6) 0.6957(6) 0.2287(3) 0.054(3) Uani 1 1 d .
O61 O 0.4116(6) 0.6277(6) 0.1713(3) 0.057(3) Uani 1 1 d .
O62 O 0.2804(7) 0.5777(6) 0.1290(3) 0.066(3) Uani 1 1 d .
C61 C 0.4438(9) 0.6680(10) 0.1431(5) 0.061(5) Uani 1 1 d .
C62 C 0.5037(11) 0.6764(12) 0.1282(6) 0.086(7) Uani 1 1 d .
H62A H 0.4963 0.6517 0.1022 0.130 Uiso 1 1 calc R
H62B H 0.5225 0.6607 0.1494 0.130 Uiso 1 1 calc R
H62C H 0.5336 0.7226 0.1228 0.130 Uiso 1 1 calc R
O1W O 0.3333 0.6667 0.3276(5) 0.048(4) Uani 1 3 d S
O2W O 0.4944(7) 1.3959(7) 0.1745(4) 0.075(4) Uani 1 1 d .
O3W O 0.5969(6) 1.1525(6) -0.0588(4) 0.062(3) Uani 1 1 d .
O4W O 0.6667 1.3333 -0.0617(8) 0.073(6) Uani 1 3 d S
O5W O 0.6667 1.3333 0.0573(6) 0.064(6) Uani 1 3 d S
O6W O 0.4613(7) 0.5515(8) 0.2067(4) 0.056(4) Uani 0.75 1 d P
O7W O 0.6883(12) 0.8096(11) 0.1562(6) 0.059(6) Uani 0.50 1 d P
O8W O 1.1664(16) 1.6561(16) 0.0912(9) 0.030(7) Uani 0.25 1 d PU
N1S N 1.0898(14) 1.7802(16) 0.1051(9) 0.072(9) Uani 0.50 1 d P
C1S C 1.0586(13) 1.7380(16) 0.0851(9) 0.045(7) Uani 0.50 1 d PU
C2S C 1.0200(19) 1.6801(13) 0.0615(8) 0.071(13) Uani 0.50 1 d P
H2SA H 1.0472 1.6748 0.0407 0.106 Uiso 0.50 1 calc PR
H2SB H 0.9851 1.6832 0.0473 0.106 Uiso 0.50 1 calc PR
H2SC H 1.0011 1.6427 0.0805 0.106 Uiso 0.50 1 calc PR
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
O1N1 Tb1 O1A3 80.5(4) . .
O1N1 Tb1 O1A5 79.6(4) . .
O1A3 Tb1 O1A5 89.2(4) . .
O1N1 Tb1 O4X1 128.6(4) . .
O1A3 Tb1 O4X1 143.4(3) . .
O1A5 Tb1 O4X1 77.2(4) . .
O1N1 Tb1 O1A1 75.0(4) . .
O1A3 Tb1 O1A1 142.5(4) . .
O1A5 Tb1 O1A1 113.3(4) . .
O4X1 Tb1 O1A1 73.2(4) . .
O1N1 Tb1 O1G1 133.0(4) . .
O1A3 Tb1 O1G1 94.0(3) . .
O1A5 Tb1 O1G1 147.3(4) . .
O4X1 Tb1 O1G1 81.1(4) . .
O1A1 Tb1 O1G1 82.8(3) . .
O1N1 Tb1 O1X1 145.8(3) . .
O1A3 Tb1 O1X1 76.1(3) . .
O1A5 Tb1 O1X1 75.5(4) . .
O4X1 Tb1 O1X1 67.7(3) . .
O1A1 Tb1 O1X1 136.8(4) . .
O1G1 Tb1 O1X1 73.7(3) . .
O1N1 Tb1 O3G1 69.2(4) . .
O1A3 Tb1 O3G1 70.1(3) . .
O1A5 Tb1 O3G1 144.7(4) . .
O4X1 Tb1 O3G1 135.7(3) . .
O1A1 Tb1 O3G1 74.8(4) . .
O1G1 Tb1 O3G1 65.2(3) . .
O1X1 Tb1 O3G1 123.5(3) . .
O1N1 Tb1 Cr1 33.9(3) . .
O1A3 Tb1 Cr1 77.1(3) . .
O1A5 Tb1 Cr1 113.1(3) . .
O4X1 Tb1 Cr1 139.5(2) . .
O1A1 Tb1 Cr1 66.7(3) . .
O1G1 Tb1 Cr1 99.2(3) . .
O1X1 Tb1 Cr1 151.6(2) . .
O3G1 Tb1 Cr1 35.9(2) . .
O2N1 Tb2 O2A2 75.7(4) . .
O2N1 Tb2 O2A4 77.9(5) . .
O2A2 Tb2 O2A4 77.8(4) . .
O2N1 Tb2 O3X1 140.9(4) . .
O2A2 Tb2 O3X1 69.9(4) . .
O2A4 Tb2 O3X1 111.4(4) . .
O2N1 Tb2 O2A3 78.9(4) . .
O2A2 Tb2 O2A3 146.3(4) . .
O2A4 Tb2 O2A3 75.5(4) . .
O3X1 Tb2 O2A3 139.9(4) . .
O2N1 Tb2 O3G1 67.7(4) . .
O2A2 Tb2 O3G1 76.3(4) . .
O2A4 Tb2 O3G1 140.8(5) . .
O3X1 Tb2 O3G1 86.3(4) . .
O2A3 Tb2 O3G1 113.7(4) . .
O2N1 Tb2 O2X1 141.6(4) . .
O2A2 Tb2 O2X1 134.2(4) . .
O2A4 Tb2 O2X1 125.4(5) . .
O3X1 Tb2 O2X1 64.9(3) . .
O2A3 Tb2 O2X1 78.8(3) . .
O3G1 Tb2 O2X1 93.7(3) . .
O2N1 Tb2 O1A4 129.9(4) . .
O2A2 Tb2 O1A4 105.6(5) . .
O2A4 Tb2 O1A4 54.8(5) . .
O3X1 Tb2 O1A4 78.2(4) . .
O2A3 Tb2 O1A4 74.8(4) . .
O3G1 Tb2 O1A4 162.4(4) . .
O2X1 Tb2 O1A4 72.3(4) . .
O2N1 Tb2 O1A3 74.2(4) . .
O2A2 Tb2 O1A3 137.7(4) . .
O2A4 Tb2 O1A3 123.0(4) . .
O3X1 Tb2 O1A3 121.7(3) . .
O2A3 Tb2 O1A3 51.0(3) . .
O3G1 Tb2 O1A3 65.2(3) . .
O2X1 Tb2 O1A3 67.4(3) . .
O1A4 Tb2 O1A3 116.4(4) . .
O2N1 Tb2 C1A4 102.0(6) . .
O2A2 Tb2 C1A4 95.4(5) . .
O2A4 Tb2 C1A4 27.0(5) . .
O3X1 Tb2 C1A4 99.2(5) . .
O2A3 Tb2 C1A4 68.6(5) . .
O3G1 Tb2 C1A4 167.9(6) . .
O2X1 Tb2 C1A4 98.5(6) . .
O1A4 Tb2 C1A4 28.4(6) . .
O1A3 Tb2 C1A4 119.4(4) . .
O2N1 Tb2 C1A3 73.4(4) . .
O2A2 Tb2 C1A3 149.0(5) . .
O2A4 Tb2 C1A3 98.3(5) . .
O3X1 Tb2 C1A3 137.5(4) . .
O2A3 Tb2 C1A3 25.0(4) . .
O3G1 Tb2 C1A3 89.4(4) . .
O2X1 Tb2 C1A3 73.1(4) . .
O1A4 Tb2 C1A3 96.3(4) . .
O1A3 Tb2 C1A3 26.1(4) . .
C1A4 Tb2 C1A3 93.7(5) . .
O2N1 Tb2 Cr1 33.7(3) . .
O2A2 Tb2 Cr1 65.8(4) . .
O2A4 Tb2 Cr1 106.5(4) . .
O3X1 Tb2 Cr1 112.0(3) . .
O2A3 Tb2 Cr1 102.8(3) . .
O3G1 Tb2 Cr1 35.3(2) . .
O2X1 Tb2 Cr1 125.9(2) . .
O1A4 Tb2 Cr1 161.3(3) . .
O1A3 Tb2 Cr1 72.6(2) . .
C1A4 Tb2 Cr1 133.1(5) . .
C1A3 Tb2 Cr1 86.5(3) . .
O1N2 Tb3 O2A8 81.0(4) . .
O1N2 Tb3 O1A0 79.6(4) . .
O2A8 Tb3 O1A0 88.8(4) . .
O1N2 Tb3 O1G2 132.6(3) . .
O2A8 Tb3 O1G2 94.6(4) . .
O1A0 Tb3 O1G2 147.7(4) . .
O1N2 Tb3 O1A6 73.8(3) . .
O2A8 Tb3 O1A6 142.2(4) . .
O1A0 Tb3 O1A6 113.2(4) . .
O1G2 Tb3 O1A6 82.8(3) . .
O1N2 Tb3 O2X2 125.6(4) . .
O2A8 Tb3 O2X2 145.1(4) . .
O1A0 Tb3 O2X2 76.3(4) . .
O1G2 Tb3 O2X2 82.9(3) . .
O1A6 Tb3 O2X2 72.2(3) . .
O1N2 Tb3 O3X2 148.0(3) . .
O2A8 Tb3 O3X2 79.2(4) . .
O1A0 Tb3 O3X2 75.1(4) . .
O1G2 Tb3 O3X2 74.1(3) . .
O1A6 Tb3 O3X2 134.6(3) . .
O2X2 Tb3 O3X2 66.6(3) . .
O1N2 Tb3 O3G2 69.6(4) . .
O2A8 Tb3 O3G2 69.2(4) . .
O1A0 Tb3 O3G2 144.3(4) . .
O1G2 Tb3 O3G2 64.9(3) . .
O1A6 Tb3 O3G2 75.8(3) . .
O2X2 Tb3 O3G2 136.9(3) . .
O3X2 Tb3 O3G2 124.7(4) . .
O1N2 Tb3 Cr2 34.0(3) . .
O2A8 Tb3 Cr2 76.7(3) . .
O1A0 Tb3 Cr2 113.1(3) . .
O1G2 Tb3 Cr2 98.9(2) . .
O1A6 Tb3 Cr2 66.6(3) . .
O2X2 Tb3 Cr2 138.1(2) . .
O3X2 Tb3 Cr2 154.2(3) . .
O3G2 Tb3 Cr2 36.1(3) . .
O2N2 Tb4 O1A7 73.7(4) . .
O2N2 Tb4 O1A8 83.0(4) . .
O1A7 Tb4 O1A8 147.8(4) . .
O2N2 Tb4 O4X2 142.9(4) . .
O1A7 Tb4 O4X2 134.2(3) . .
O1A8 Tb4 O4X2 77.1(4) . .
O2N2 Tb4 O1X2 138.1(4) . .
O1A7 Tb4 O1X2 69.5(4) . .
O1A8 Tb4 O1X2 138.5(4) . .
O4X2 Tb4 O1X2 65.2(3) . .
O2N2 Tb4 O1A9 80.1(5) . .
O1A7 Tb4 O1A9 78.2(4) . .
O1A8 Tb4 O1A9 76.1(4) . .
O4X2 Tb4 O1A9 123.8(4) . .
O1X2 Tb4 O1A9 110.4(4) . .
O2N2 Tb4 O3G2 68.9(4) . .
O1A7 Tb4 O3G2 77.9(4) . .
O1A8 Tb4 O3G2 114.2(4) . .
O4X2 Tb4 O3G2 91.1(4) . .
O1X2 Tb4 O3G2 84.4(3) . .
O1A9 Tb4 O3G2 145.0(4) . .
O2N2 Tb4 O2A9 131.7(4) . .
O1A7 Tb4 O2A9 104.0(4) . .
O1A8 Tb4 O2A9 75.3(4) . .
O4X2 Tb4 O2A9 72.6(4) . .
O1X2 Tb4 O2A9 77.3(3) . .
O1A9 Tb4 O2A9 53.1(4) . .
O3G2 Tb4 O2A9 159.3(4) . .
O2N2 Tb4 O2A8 75.7(4) . .
O1A7 Tb4 O2A8 138.0(4) . .
O1A8 Tb4 O2A8 51.1(4) . .
O4X2 Tb4 O2A8 67.4(4) . .
O1X2 Tb4 O2A8 121.6(3) . .
O1A9 Tb4 O2A8 123.6(4) . .
O3G2 Tb4 O2A8 64.5(3) . .
O2A9 Tb4 O2A8 117.9(4) . .
O2N2 Tb4 C1A9 104.2(5) . .
O1A7 Tb4 C1A9 93.1(5) . .
O1A8 Tb4 C1A9 71.1(5) . .
O4X2 Tb4 C1A9 98.6(5) . .
O1X2 Tb4 C1A9 97.1(5) . .
O1A9 Tb4 C1A9 25.6(5) . .
O3G2 Tb4 C1A9 169.8(5) . .
O2A9 Tb4 C1A9 27.9(5) . .
O2A8 Tb4 C1A9 122.1(4) . .
O2N2 Tb4 C1A8 78.2(4) . .
O1A7 Tb4 C1A8 151.7(4) . .
O1A8 Tb4 C1A8 25.0(4) . .
O4X2 Tb4 C1A8 70.6(4) . .
O1X2 Tb4 C1A8 135.2(4) . .
O1A9 Tb4 C1A8 99.5(4) . .
O3G2 Tb4 C1A8 89.8(4) . .
O2A9 Tb4 C1A8 96.4(4) . .
O2A8 Tb4 C1A8 26.1(4) . .
C1A9 Tb4 C1A8 96.1(5) . .
O2N2 Tb4 Cr2 34.2(3) . .
O1A7 Tb4 Cr2 66.0(3) . .
O1A8 Tb4 Cr2 105.6(3) . .
O4X2 Tb4 Cr2 124.3(3) . .
O1X2 Tb4 Cr2 109.7(2) . .
O1A9 Tb4 Cr2 110.2(4) . .
O3G2 Tb4 Cr2 35.8(3) . .
O2A9 Tb4 Cr2 163.0(3) . .
O2A8 Tb4 Cr2 72.5(3) . .
C1A9 Tb4 Cr2 135.7(5) . .
C1A8 Tb4 Cr2 89.2(4) . .
O5 Tb5 O5 74.8(4) . 3_665
O5 Tb5 O5 74.8(4) . 2_655
O5 Tb5 O5 74.8(4) 3_665 2_655
O5 Tb5 O52 147.1(4) . .
O5 Tb5 O52 87.1(4) 3_665 .
O5 Tb5 O52 127.1(4) 2_655 .
O5 Tb5 O52 127.1(4) . 3_665
O5 Tb5 O52 147.1(4) 3_665 3_665
O5 Tb5 O52 87.1(4) 2_655 3_665
O52 Tb5 O52 82.3(5) . 3_665
O5 Tb5 O52 87.1(4) . 2_655
O5 Tb5 O52 127.1(4) 3_665 2_655
O5 Tb5 O52 147.1(4) 2_655 2_655
O52 Tb5 O52 82.3(5) . 2_655
O52 Tb5 O52 82.3(5) 3_665 2_655
O5 Tb5 O51 137.9(3) . .
O5 Tb5 O51 71.0(3) 3_665 .
O5 Tb5 O51 73.1(3) 2_655 .
O52 Tb5 O51 53.9(4) . .
O52 Tb5 O51 77.6(4) 3_665 .
O52 Tb5 O51 133.6(4) 2_655 .
O5 Tb5 O51 71.0(4) . 2_655
O5 Tb5 O51 73.1(3) 3_665 2_655
O5 Tb5 O51 137.9(3) 2_655 2_655
O52 Tb5 O51 77.6(4) . 2_655
O52 Tb5 O51 133.6(4) 3_665 2_655
O52 Tb5 O51 53.9(4) 2_655 2_655
O51 Tb5 O51 119.66(5) . 2_655
O5 Tb5 O51 73.1(3) . 3_665
O5 Tb5 O51 137.9(3) 3_665 3_665
O5 Tb5 O51 71.0(3) 2_655 3_665
O52 Tb5 O51 133.6(4) . 3_665
O52 Tb5 O51 53.9(4) 3_665 3_665
O52 Tb5 O51 77.6(4) 2_655 3_665
O51 Tb5 O51 119.66(5) . 3_665
O51 Tb5 O51 119.66(5) 2_655 3_665
O5 Tb5 C51 151.9(5) . .
O5 Tb5 C51 77.2(5) 3_665 .
O5 Tb5 C51 100.4(5) 2_655 .
O52 Tb5 C51 26.6(5) . .
O52 Tb5 C51 79.5(5) 3_665 .
O52 Tb5 C51 108.0(5) 2_655 .
O51 Tb5 C51 27.3(5) . .
O51 Tb5 C51 98.3(5) 2_655 .
O51 Tb5 C51 132.4(5) 3_665 .
O5 Tb5 C51 77.2(5) . 2_655
O5 Tb5 C51 100.4(5) 3_665 2_655
O5 Tb5 C51 151.9(5) 2_655 2_655
O52 Tb5 C51 79.4(5) . 2_655
O52 Tb5 C51 108.0(5) 3_665 2_655
O52 Tb5 C51 26.6(5) 2_655 2_655
O51 Tb5 C51 132.4(5) . 2_655
O51 Tb5 C51 27.3(5) 2_655 2_655
O51 Tb5 C51 98.3(5) 3_665 2_655
C51 Tb5 C51 105.5(5) . 2_655
O5 Tb5 C51 100.4(5) . 3_665
O5 Tb5 C51 151.9(5) 3_665 3_665
O5 Tb5 C51 77.2(5) 2_655 3_665
O52 Tb5 C51 108.0(5) . 3_665
O52 Tb5 C51 26.6(5) 3_665 3_665
O52 Tb5 C51 79.4(5) 2_655 3_665
O51 Tb5 C51 98.3(5) . 3_665
O51 Tb5 C51 132.4(5) 2_655 3_665
O51 Tb5 C51 27.3(5) 3_665 3_665
C51 Tb5 C51 105.5(5) . 3_665
C51 Tb5 C51 105.5(5) 2_655 3_665
O6 Tb6 O6 76.6(4) . 2_665
O6 Tb6 O6 76.6(4) . 3_565
O6 Tb6 O6 76.6(4) 2_665 3_565
O6 Tb6 O62 85.0(4) . 3_565
O6 Tb6 O62 147.1(4) 2_665 3_565
O6 Tb6 O62 125.5(4) 3_565 3_565
O6 Tb6 O62 147.1(4) . 2_665
O6 Tb6 O62 125.6(4) 2_665 2_665
O6 Tb6 O62 85.0(4) 3_565 2_665
O62 Tb6 O62 83.8(5) 3_565 2_665
O6 Tb6 O62 125.6(4) . .
O6 Tb6 O62 85.0(4) 2_665 .
O6 Tb6 O62 147.1(4) 3_565 .
O62 Tb6 O62 83.8(5) 3_565 .
O62 Tb6 O62 83.8(5) 2_665 .
O6 Tb6 O61 139.7(4) . .
O6 Tb6 O61 73.1(4) 2_665 .
O6 Tb6 O61 71.1(4) 3_565 .
O62 Tb6 O61 133.6(4) 3_565 .
O62 Tb6 O61 52.5(4) 2_665 .
O62 Tb6 O61 77.5(4) . .
O6 Tb6 O61 71.1(4) . 2_665
O6 Tb6 O61 139.7(4) 2_665 2_665
O6 Tb6 O61 73.1(4) 3_565 2_665
O62 Tb6 O61 52.5(4) 3_565 2_665
O62 Tb6 O61 77.5(4) 2_665 2_665
O62 Tb6 O61 133.6(4) . 2_665
O61 Tb6 O61 119.51(6) . 2_665
O6 Tb6 O61 73.1(4) . 3_565
O6 Tb6 O61 71.1(4) 2_665 3_565
O6 Tb6 O61 139.7(4) 3_565 3_565
O62 Tb6 O61 77.5(4) 3_565 3_565
O62 Tb6 O61 133.6(4) 2_665 3_565
O62 Tb6 O61 52.5(4) . 3_565
O61 Tb6 O61 119.51(6) . 3_565
O61 Tb6 O61 119.51(6) 2_665 3_565
O6 Tb6 C61 75.5(5) . 2_665
O6 Tb6 C61 151.9(5) 2_665 2_665
O6 Tb6 C61 99.4(4) 3_565 2_665
O62 Tb6 C61 26.1(4) 3_565 2_665
O62 Tb6 C61 81.0(5) 2_665 2_665
O62 Tb6 C61 109.2(5) . 2_665
O61 Tb6 C61 132.6(5) . 2_665
O61 Tb6 C61 26.4(4) 2_665 2_665
O61 Tb6 C61 98.0(5) 3_565 2_665
O6 Tb6 C61 99.4(4) . 3_565
O6 Tb6 C61 75.5(5) 2_665 3_565
O6 Tb6 C61 151.9(5) 3_565 3_565
O62 Tb6 C61 81.0(5) 3_565 3_565
O62 Tb6 C61 109.2(5) 2_665 3_565
O62 Tb6 C61 26.1(4) . 3_565
O61 Tb6 C61 98.0(5) . 3_565
O61 Tb6 C61 132.6(5) 2_665 3_565
O61 Tb6 C61 26.4(4) 3_565 3_565
C61 Tb6 C61 106.5(4) 2_665 3_565
O6 Tb6 C61 151.9(5) . .
O6 Tb6 C61 99.4(4) 2_665 .
O6 Tb6 C61 75.5(5) 3_565 .
O62 Tb6 C61 109.2(5) 3_565 .
O62 Tb6 C61 26.1(4) 2_665 .
O62 Tb6 C61 81.0(5) . .
O61 Tb6 C61 26.4(4) . .
O61 Tb6 C61 98.0(5) 2_665 .
O61 Tb6 C61 132.6(5) 3_565 .
C61 Tb6 C61 106.5(4) 2_665 .
C61 Tb6 C61 106.5(4) 3_565 .
O1N1 Cr1 O2N1 91.2(5) . .
O1N1 Cr1 O2A1 89.1(5) . .
O2N1 Cr1 O2A1 179.4(6) . .
O1N1 Cr1 O3G1 87.3(4) . .
O2N1 Cr1 O3G1 84.9(5) . .
O2A1 Cr1 O3G1 94.6(5) . .
O1N1 Cr1 O1A2 175.9(6) . .
O2N1 Cr1 O1A2 92.3(6) . .
O2A1 Cr1 O1A2 87.4(6) . .
O3G1 Cr1 O1A2 95.1(5) . .
O1N1 Cr1 N1 86.4(6) . .
O2N1 Cr1 N1 82.0(6) . .
O2A1 Cr1 N1 98.5(6) . .
O3G1 Cr1 N1 165.3(6) . .
O1A2 Cr1 N1 92.0(6) . .
O1N1 Cr1 Tb1 40.5(3) . .
O2N1 Cr1 Tb1 94.3(3) . .
O2A1 Cr1 Tb1 85.6(4) . .
O3G1 Cr1 Tb1 47.6(3) . .
O1A2 Cr1 Tb1 141.1(4) . .
N1 Cr1 Tb1 126.8(5) . .
O1N1 Cr1 Tb2 98.9(4) . .
O2N1 Cr1 Tb2 40.6(4) . .
O2A1 Cr1 Tb2 138.8(4) . .
O3G1 Cr1 Tb2 46.1(3) . .
O1A2 Cr1 Tb2 85.2(4) . .
N1 Cr1 Tb2 122.1(5) . .
Tb1 Cr1 Tb2 75.58(6) . .
O1N2 Cr2 O2N2 93.0(4) . .
O1N2 Cr2 O2A7 175.3(5) . .
O2N2 Cr2 O2A7 90.6(5) . .
O1N2 Cr2 O3G2 87.9(4) . .
O2N2 Cr2 O3G2 86.0(4) . .
O2A7 Cr2 O3G2 95.4(4) . .
O1N2 Cr2 O2A6 87.2(4) . .
O2N2 Cr2 O2A6 179.7(5) . .
O2A7 Cr2 O2A6 89.3(5) . .
O3G2 Cr2 O2A6 94.2(4) . .
O1N2 Cr2 N2 84.9(5) . .
O2N2 Cr2 N2 82.7(5) . .
O2A7 Cr2 N2 92.6(5) . .
O3G2 Cr2 N2 166.2(4) . .
O2A6 Cr2 N2 97.1(5) . .
O1N2 Cr2 Tb3 40.7(3) . .
O2N2 Cr2 Tb3 96.2(3) . .
O2A7 Cr2 Tb3 141.8(3) . .
O3G2 Cr2 Tb3 47.9(3) . .
O2A6 Cr2 Tb3 84.1(3) . .
N2 Cr2 Tb3 125.6(4) . .
O1N2 Cr2 Tb4 99.8(3) . .
O2N2 Cr2 Tb4 41.2(3) . .
O2A7 Cr2 Tb4 84.9(3) . .
O3G2 Cr2 Tb4 46.4(3) . .
O2A6 Cr2 Tb4 139.0(3) . .
N2 Cr2 Tb4 123.6(4) . .
Tb3 Cr2 Tb4 76.21(6) . .
C1X1 O1X1 Tb1 118.1(8) . .
C1X1 O2X1 Tb2 122.1(9) 3_565 .
C2X1 O3X1 Tb2 121.4(8) . .
C2X1 O4X1 Tb1 122.2(9) 2_665 .
O1X1 C1X1 O2X1 129.6(13) . 2_665
O1X1 C1X1 C2X1 119.3(13) . 2_665
O2X1 C1X1 C2X1 111.1(13) 2_665 2_665
O3X1 C2X1 O4X1 129.7(13) . 3_565
O3X1 C2X1 C1X1 118.6(12) . 3_565
O4X1 C2X1 C1X1 111.6(14) 3_565 3_565
C1N1 N1 C3N1 113.0(17) . .
C1N1 N1 C5N1 113.6(18) . .
C3N1 N1 C5N1 110.3(16) . .
C1N1 N1 Cr1 104.2(12) . .
C3N1 N1 Cr1 103.2(12) . .
C5N1 N1 Cr1 111.9(11) . .
C2N1 O1N1 Cr1 108.1(13) . .
C2N1 O1N1 Tb1 138.6(11) . .
Cr1 O1N1 Tb1 105.6(4) . .
C4N1 O2N1 Cr1 113.0(13) . .
C4N1 O2N1 Tb2 138.3(14) . .
Cr1 O2N1 Tb2 105.7(4) . .
C2N1 C1N1 N1 112.8(18) . .
O1N1 C2N1 C1N1 111.1(17) . .
C4N1 C3N1 N1 109.4(18) . .
O2N1 C4N1 C3N1 118.2(18) . .
C6N1 C5N1 N1 117.2(19) . .
C5N1 C6N1 C7N1 115(3) . .
C6N1 C7N1 C8N1 114(3) . .
C1G1 O1G1 Tb1 122.0(9) . .
C2G1 O3G1 Cr1 122.8(9) . .
C2G1 O3G1 Tb2 112.3(9) . .
Cr1 O3G1 Tb2 98.6(4) . .
C2G1 O3G1 Tb1 112.5(8) . .
Cr1 O3G1 Tb1 96.5(4) . .
Tb2 O3G1 Tb1 112.7(4) . .
O2G1 C1G1 O1G1 123.4(14) . .
O2G1 C1G1 C2G1 119.7(13) . .
O1G1 C1G1 C2G1 116.8(12) . .
O3G1 C2G1 C1G1 109.0(11) . .
C1A1 O1A1 Tb1 132.0(12) . .
C1A1 O2A1 Cr1 128.5(11) . .
O2A1 C1A1 O1A1 125.5(16) . .
O2A1 C1A1 C2A1 122.0(18) . .
O1A1 C1A1 C2A1 112(2) . .
C1A2 O1A2 Cr1 126.6(11) . .
C1A2 O2A2 Tb2 137.1(13) . .
O2A2 C1A2 O1A2 124.7(17) . .
O2A2 C1A2 C2A2 119(2) . .
O1A2 C1A2 C2A2 116.4(18) . .
C1A3 O1A3 Tb1 153.2(11) . .
C1A3 O1A3 Tb2 89.7(10) . .
Tb1 O1A3 Tb2 111.4(3) . .
C1A3 O2A3 Tb2 99.9(8) . .
O2A3 C1A3 O1A3 118.8(14) . .
O2A3 C1A3 C2A3 121.3(14) . .
O1A3 C1A3 C2A3 119.8(17) . .
O2A3 C1A3 Tb2 55.1(7) . .
O1A3 C1A3 Tb2 64.2(8) . .
C2A3 C1A3 Tb2 173.7(12) . .
C1A4 O1A4 Tb2 86.0(11) . .
C1A4 O2A4 Tb2 91.7(11) . .
O2A4 C1A4 O1A4 124.1(16) . .
O2A4 C1A4 C2A4 122(2) . .
O1A4 C1A4 C2A4 114(2) . .
O2A4 C1A4 Tb2 61.3(9) . .
O1A4 C1A4 Tb2 65.5(9) . .
C2A4 C1A4 Tb2 158.0(15) . .
C1A5 O1A5 Tb1 133.5(9) . .
O1A5 C1A5 O2A5 121.8(15) . .
O1A5 C1A5 C2A5 119.3(13) . .
O2A5 C1A5 C2A5 118.8(16) . .
C1X2 O1X2 Tb4 119.2(9) . .
C1X2 O2X2 Tb3 120.1(10) 2_775 .
C2X2 O3X2 Tb3 119.1(9) . .
C2X2 O4X2 Tb4 121.5(9) 3_575 .
O1X2 C1X2 O2X2 125.4(14) . 3_575
O1X2 C1X2 C2X2 117.6(13) . 3_575
O2X2 C1X2 C2X2 116.9(15) 3_575 3_575
O4X2 C2X2 O3X2 128.3(14) 2_775 .
O4X2 C2X2 C1X2 115.0(14) 2_775 2_775
O3X2 C2X2 C1X2 116.7(13) . 2_775
C1G2 O1G2 Tb3 124.5(9) . .
C2G2 O3G2 Cr2 122.8(8) . .
C2G2 O3G2 Tb4 114.5(8) . .
Cr2 O3G2 Tb4 97.8(4) . .
C2G2 O3G2 Tb3 110.8(8) . .
Cr2 O3G2 Tb3 95.9(4) . .
Tb4 O3G2 Tb3 113.4(3) . .
O2G2 C1G2 O1G2 125.5(15) . .
O2G2 C1G2 C2G2 117.8(13) . .
O1G2 C1G2 C2G2 116.6(12) . .
O3G2 C2G2 C1G2 109.6(10) . .
C3N2 N2 C1N2 111.1(15) . .
C3N2 N2 C5N2 111.3(15) . .
C1N2 N2 C5N2 112.1(15) . .
C3N2 N2 Cr2 102.7(12) . .
C1N2 N2 Cr2 106.9(11) . .
C5N2 N2 Cr2 112.2(10) . .
C2N2 O1N2 Cr2 108.3(12) . .
C2N2 O1N2 Tb3 137.6(11) . .
Cr2 O1N2 Tb3 105.2(4) . .
C4N2 O2N2 Cr2 117.3(11) . .
C4N2 O2N2 Tb4 135.8(12) . .
Cr2 O2N2 Tb4 104.6(4) . .
N2 C1N2 C2N2 112.3(16) . .
O1N2 C2N2 C1N2 112.6(16) . .
N2 C3N2 C4N2 115.5(16) . .
O2N2 C4N2 C3N2 107.3(15) . .
C6N2 C5N2 N2 116.4(16) . .
C7N2 C6N2 C5N2 110(2) . .
C8N2 C7N2 C6N2 119(3) . .
C1A6 O1A6 Tb3 135.0(10) . .
C1A6 O2A6 Cr2 127.4(10) . .
O1A6 C1A6 O2A6 124.9(16) . .
O1A6 C1A6 C2A6 119.4(15) . .
O2A6 C1A6 C2A6 115.7(16) . .
C1A7 O1A7 Tb4 134.7(10) . .
C1A7 O2A7 Cr2 129.8(11) . .
O2A7 C1A7 O1A7 124.5(15) . .
O2A7 C1A7 C2A7 118.6(17) . .
O1A7 C1A7 C2A7 116.9(16) . .
C1A8 O1A8 Tb4 102.4(8) . .
C1A8 O2A8 Tb3 155.5(12) . .
C1A8 O2A8 Tb4 90.1(10) . .
Tb3 O2A8 Tb4 112.6(4) . .
O1A8 C1A8 O2A8 116.3(14) . .
O1A8 C1A8 C2A8 122.6(14) . .
O2A8 C1A8 C2A8 121.1(16) . .
O1A8 C1A8 Tb4 52.5(7) . .
O2A8 C1A8 Tb4 63.8(8) . .
C2A8 C1A8 Tb4 174.9(13) . .
C1A9 O1A9 Tb4 94.0(11) . .
C1A9 O2A9 Tb4 90.6(11) . .
O1A9 C1A9 O2A9 121.0(16) . .
O1A9 C1A9 C2A9 125.6(19) . .
O2A9 C1A9 C2A9 113(2) . .
O1A9 C1A9 Tb4 60.5(9) . .
O2A9 C1A9 Tb4 61.6(9) . .
C2A9 C1A9 Tb4 168.9(15) . .
C1A0 O1A0 Tb3 133.1(9) . .
O1A0 C1A0 O2A0 124.9(16) . .
O1A0 C1A0 C2A0 119.3(14) . .
O2A0 C1A0 C2A0 115.8(17) . .
C51 O51 Tb5 90.2(11) . .
C51 O52 Tb5 94.2(10) . .
O52 C51 O51 121.6(17) . .
O52 C51 C52 120.8(16) . .
O51 C51 C52 117.4(19) . .
O52 C51 Tb5 59.2(9) . .
O51 C51 Tb5 62.5(9) . .
C52 C51 Tb5 173.6(14) . .
C61 O61 Tb6 92.9(10) . .
C61 O62 Tb6 96.7(9) 3_565 .
O62 C61 O61 117.7(15) 2_665 .
O62 C61 C62 120.1(16) 2_665 .
O61 C61 C62 122.2(17) . .
O62 C61 Tb6 57.2(8) 2_665 .
O61 C61 Tb6 60.7(8) . .
C62 C61 Tb6 173.1(17) . .
N1S C1S C2S 175(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1N1 2.252(11) .
Tb1 O1A3 2.318(10) .
Tb1 O1A5 2.346(10) .
Tb1 O4X1 2.368(11) .
Tb1 O1A1 2.374(10) .
Tb1 O1G1 2.411(9) .
Tb1 O1X1 2.431(9) .
Tb1 O3G1 2.482(11) .
Tb1 Cr1 3.340(3) .
Tb2 O2N1 2.281(13) .
Tb2 O2A2 2.356(12) .
Tb2 O2A4 2.380(13) .
Tb2 O3X1 2.438(10) .
Tb2 O2A3 2.455(10) .
Tb2 O3G1 2.458(11) .
Tb2 O2X1 2.463(10) .
Tb2 O1A4 2.475(13) .
Tb2 O1A3 2.655(10) .
Tb2 C1A4 2.714(17) .
Tb2 C1A3 2.950(17) .
Tb2 Cr1 3.372(3) .
Tb3 O1N2 2.270(11) .
Tb3 O2A8 2.315(11) .
Tb3 O1A0 2.318(10) .
Tb3 O1G2 2.350(9) .
Tb3 O1A6 2.382(9) .
Tb3 O2X2 2.404(11) .
Tb3 O3X2 2.448(10) .
Tb3 O3G2 2.506(10) .
Tb3 Cr2 3.357(3) .
Tb4 O2N2 2.292(11) .
Tb4 O1A7 2.395(11) .
Tb4 O1A8 2.419(11) .
Tb4 O4X2 2.437(10) .
Tb4 O1X2 2.451(10) .
Tb4 O1A9 2.451(12) .
Tb4 O3G2 2.461(10) .
Tb4 O2A9 2.471(12) .
Tb4 O2A8 2.670(12) .
Tb4 C1A9 2.810(18) .
Tb4 C1A8 2.976(16) .
Tb4 Cr2 3.368(3) .
Tb5 O5 2.376(10) .
Tb5 O5 2.376(10) 3_665
Tb5 O5 2.376(10) 2_655
Tb5 O52 2.415(12) .
Tb5 O52 2.415(12) 3_665
Tb5 O52 2.415(12) 2_655
Tb5 O51 2.488(11) .
Tb5 O51 2.488(11) 2_655
Tb5 O51 2.488(11) 3_665
Tb5 C51 2.805(19) .
Tb5 C51 2.805(19) 2_655
Tb5 C51 2.805(19) 3_665
Tb6 O6 2.374(10) .
Tb6 O6 2.374(10) 2_665
Tb6 O6 2.374(11) 3_565
Tb6 O62 2.389(11) 3_565
Tb6 O62 2.389(11) 2_665
Tb6 O62 2.389(11) .
Tb6 O61 2.465(11) .
Tb6 O61 2.465(11) 2_665
Tb6 O61 2.465(11) 3_565
Tb6 C61 2.823(16) 2_665
Tb6 C61 2.823(17) 3_565
Tb6 C61 2.823(17) .
Cr1 O1N1 1.933(11) .
Cr1 O2N1 1.942(13) .
Cr1 O2A1 1.954(13) .
Cr1 O3G1 1.971(10) .
Cr1 O1A2 1.978(13) .
Cr1 N1 2.104(13) .
Cr2 O1N2 1.948(11) .
Cr2 O2N2 1.957(12) .
Cr2 O2A7 1.966(11) .
Cr2 O3G2 1.990(11) .
Cr2 O2A6 2.014(11) .
Cr2 N2 2.101(15) .
O1X1 C1X1 1.237(18) .
O2X1 C1X1 1.266(18) 3_565
O3X1 C2X1 1.210(18) .
O4X1 C2X1 1.299(17) 2_665
C1X1 O2X1 1.266(18) 2_665
C1X1 C2X1 1.586(19) 2_665
C2X1 O4X1 1.299(17) 3_565
C2X1 C1X1 1.586(19) 3_565
N1 C1N1 1.49(3) .
N1 C3N1 1.51(3) .
N1 C5N1 1.54(2) .
O1N1 C2N1 1.46(2) .
O2N1 C4N1 1.365(19) .
C1N1 C2N1 1.45(3) .
C3N1 C4N1 1.36(3) .
C5N1 C6N1 1.41(3) .
C6N1 C7N1 1.41(4) .
C7N1 C8N1 1.59(4) .
O1G1 C1G1 1.277(17) .
O2G1 C1G1 1.215(16) .
O3G1 C2G1 1.436(16) .
C1G1 C2G1 1.50(2) .
O1A1 C1A1 1.34(2) .
O2A1 C1A1 1.21(3) .
C1A1 C2A1 1.55(3) .
O1A2 C1A2 1.28(2) .
O2A2 C1A2 1.26(2) .
C1A2 C2A2 1.52(3) .
O1A3 C1A3 1.299(18) .
O2A3 C1A3 1.27(2) .
C1A3 C2A3 1.47(2) .
O1A4 C1A4 1.30(3) .
O2A4 C1A4 1.23(2) .
C1A4 C2A4 1.53(3) .
O1A5 C1A5 1.232(19) .
O2A5 C1A5 1.256(18) .
C1A5 C2A5 1.49(2) .
O1X2 C1X2 1.26(2) .
O2X2 C1X2 1.273(18) 2_775
O3X2 C2X2 1.266(18) .
O4X2 C2X2 1.239(18) 3_575
C1X2 O2X2 1.273(18) 3_575
C1X2 C2X2 1.52(2) 3_575
C2X2 O4X2 1.240(17) 2_775
C2X2 C1X2 1.52(2) 2_775
O1G2 C1G2 1.269(17) .
O2G2 C1G2 1.246(17) .
O3G2 C2G2 1.460(16) .
C1G2 C2G2 1.48(2) .
N2 C3N2 1.400(2) .
N2 C1N2 1.42(2) .
N2 C5N2 1.51(2) .
O1N2 C2N2 1.39(2) .
O2N2 C4N2 1.384(18) .
C1N2 C2N2 1.51(3) .
C3N2 C4N2 1.54(3) .
C5N2 C6N2 1.51(3) .
C6N2 C7N2 1.50(4) .
C7N2 C8N2 1.45(4) .
O1A6 C1A6 1.245(19) .
O2A6 C1A6 1.253(19) .
C1A6 C2A6 1.52(2) .
O1A7 C1A7 1.30(2) .
O2A7 C1A7 1.214(19) .
C1A7 C2A7 1.45(2) .
O1A8 C1A8 1.29(2) .
O2A8 C1A8 1.309(18) .
C1A8 C2A8 1.51(2) .
O1A9 C1A9 1.21(2) .
O2A9 C1A9 1.31(2) .
C1A9 C2A9 1.52(3) .
O1A0 C1A0 1.25(2) .
O2A0 C1A0 1.271(19) .
C1A0 C2A0 1.52(2) .
O51 C51 1.288(19) .
O52 C51 1.26(2) .
C51 C52 1.52(3) .
O61 C61 1.257(19) .
O62 C61 1.25(2) 3_565
C61 O62 1.25(2) 2_665
C61 C62 1.42(3) .
N1S C1S 1.10(4) .
C1S C2S 1.43(4) .
