#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:25:31 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228402 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121085.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_7121085
loop_
_publ_author_name
'Wu, Jianfeng'
'Li, Xiao-Lei'
'Guo, Mei'
'Zhao, Lang'
'Zhang, Yi-Quan'
'Tang, Jinkui'
_publ_section_title
;
 Realization of toroidal magnetic moments in heterometallic 3d-4f
 metallocycles.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1065
_journal_page_last               1068
_journal_paper_doi               10.1039/c7cc09391h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
'C126 H102 Cl12 Cu6 N42 O30 Tb6, 5(Cl1 O4), 1(O)'
_chemical_formula_sum            'C126 H115 Cl17 Cu6 N42 O51 Tb6'
_chemical_formula_weight         4971.00
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc1nj4x7
_audit_creation_date             2016-12-23
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.12.12 svn.r3370 for OlexSys, GUI svn.r5273)
;
_audit_update_record
;
2017-02-26 deposited with the CCDC.
2018-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   28.1810(11)
_cell_length_b                   28.1810(11)
_cell_length_c                   20.0915(15)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      2.19
_cell_volume                     13818.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1216
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            87453
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.11
_diffrn_reflns_theta_min         0.83
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (sadabs;bruker,2000)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       club
_exptl_crystal_F_000             4852
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.958
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         9146
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1531P)²+23.4291P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2606
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5269
_reflns_number_total             9146
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc09391h2.cif
_cod_data_source_block           Tb6Cu6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi_scan' changed to
'multi-scan' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121084--7121086.cif.
;
_cod_original_cell_volume        13818.3(15)
_cod_database_code               7121085
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Cl3-O6 = Cl3-O7 = Cl4-O8 = Cl4-O9
 1.4 with sigma of 0.02
 H1-H1A = H1-H1B = H3A-H21A = H3A-H21B
 2.1 with sigma of 0.01
 O1-H1 = O3-H3A
 0.82 with sigma of 0.01
 O6-O7 = O8-O9
 2.32 with sigma of 0.01
3. Rigid bond restraints
 O7, Cl3, O8, Cl4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(O9) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C21(H21A,H21B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C11(H11), C12(H12), C15(H15),
 C17(H17), C18(H18), C19(H19)
5.c Fitted hexagon refined as free rotating group:
 N1(C2,C3,C4,C5,C6), N4(C9,C10,C11,C12,C13), N7(C16,C17,C18,C19,C20)
5.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O3(H3A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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'
'-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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.1129(5) 0.5091(6) 0.6044(4) 0.079(3) Uani 1 1 d . . .
H1A H 0.0752 0.4875 0.6190 0.095 Uiso 1 1 calc DR . .
H1B H 0.1237 0.5474 0.6090 0.095 Uiso 1 1 calc DR . .
N1 N 0.1708(2) 0.4688(3) 0.6168(2) 0.0535(19) Uani 1 1 d . . .
C2 C 0.1483(3) 0.4969(3) 0.6483(3) 0.071(3) Uani 1 1 d G . .
C3 C 0.1597(3) 0.5113(3) 0.7150(4) 0.089(4) Uani 1 1 d G . .
H3 H 0.1447 0.5301 0.7360 0.107 Uiso 1 1 calc R . .
C4 C 0.1936(4) 0.4975(4) 0.7502(3) 0.104(5) Uani 1 1 d G . .
H4 H 0.2012 0.5072 0.7948 0.124 Uiso 1 1 calc R . .
C5 C 0.2160(3) 0.4694(4) 0.7187(3) 0.097(5) Uani 1 1 d G . .
H5 H 0.2387 0.4602 0.7423 0.117 Uiso 1 1 calc R . .
C6 C 0.2046(3) 0.4550(3) 0.6520(3) 0.062(3) Uani 1 1 d G . .
C7 C 0.2278(4) 0.4298(4) 0.6154(5) 0.061(3) Uani 1 1 d . . .
H7 H 0.2518 0.4204 0.6351 0.073 Uiso 1 1 calc R . .
C8 C 0.2239(4) 0.3949(4) 0.4502(5) 0.056(2) Uani 1 1 d . . .
N4 N 0.2893(3) 0.3681(3) 0.4381(2) 0.064(2) Uani 1 1 d . . .
C9 C 0.2513(3) 0.3778(3) 0.4057(3) 0.066(3) Uani 1 1 d G . .
C10 C 0.2447(3) 0.3709(4) 0.3372(3) 0.095(4) Uani 1 1 d G . .
H10 H 0.2193 0.3774 0.3155 0.114 Uiso 1 1 calc R . .
C11 C 0.2760(4) 0.3544(5) 0.3011(2) 0.131(7) Uani 1 1 d G . .
H11 H 0.2716 0.3498 0.2552 0.157 Uiso 1 1 calc R . .
C12 C 0.3139(4) 0.3447(5) 0.3335(3) 0.102(5) Uani 1 1 d G . .
H12 H 0.3349 0.3337 0.3094 0.122 Uiso 1 1 calc R . .
C13 C 0.3206(3) 0.3516(4) 0.4020(3) 0.073(3) Uani 1 1 d G . .
C14 C 0.0143(4) 0.3570(5) 0.5549(6) 0.066(3) Uani 1 1 d . . .
C15 C 0.0380(4) 0.4012(5) 0.3927(6) 0.073(3) Uani 1 1 d . . .
H15 H 0.0037 0.3827 0.3725 0.088 Uiso 1 1 calc R . .
N7 N 0.1323(2) 0.4668(3) 0.3953(3) 0.059(2) Uani 1 1 d . . .
C16 C 0.0841(2) 0.4405(3) 0.3585(3) 0.067(3) Uani 1 1 d G . .
C17 C 0.0832(3) 0.4563(3) 0.2932(3) 0.090(4) Uani 1 1 d G . .
H17 H 0.0510 0.4387 0.2686 0.108 Uiso 1 1 calc R . .
C18 C 0.1305(3) 0.4985(3) 0.2647(3) 0.093(4) Uani 1 1 d G . .
H18 H 0.1299 0.5090 0.2210 0.112 Uiso 1 1 calc R . .
C19 C 0.1787(3) 0.5248(3) 0.3014(4) 0.087(4) Uani 1 1 d G . .
H19 H 0.2103 0.5530 0.2823 0.104 Uiso 1 1 calc R . .
C20 C 0.1796(2) 0.5090(3) 0.3667(3) 0.066(3) Uani 1 1 d G . .
C21 C 0.2293(5) 0.5337(6) 0.4095(5) 0.092(4) Uani 1 1 d . . .
H21A H 0.2559 0.5252 0.3909 0.110 Uiso 1 1 calc DR . .
H21B H 0.2454 0.5732 0.4092 0.110 Uiso 1 1 calc DR . .
Cl1 Cl 0.36243(13) 0.46704(14) 0.5794(2) 0.0930(11) Uani 1 1 d . . .
Cl2 Cl 0.2626(2) 0.3253(2) 0.6243(2) 0.145(2) Uani 1 1 d . . .
Cu2 Cu 0.30031(5) 0.38024(6) 0.53155(6) 0.0605(4) Uani 1 1 d . . .
N2 N 0.2149(3) 0.4198(3) 0.5535(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.2398(4) 0.3987(4) 0.5132(4) 0.063(2) Uani 1 1 d . . .
N5 N -0.0005(3) 0.3554(3) 0.4920(4) 0.058(2) Uani 1 1 d . . .
N6 N 0.0451(3) 0.3916(4) 0.4536(5) 0.063(2) Uani 1 1 d . . .
O1 O 0.1161(3) 0.4981(3) 0.5397(4) 0.071(2) Uani 1 1 d D . .
H1 H 0.0961 0.5054 0.5176 0.107 Uiso 1 1 calc DGR . .
O2 O 0.1886(3) 0.4057(3) 0.4297(3) 0.067(2) Uani 1 1 d . . .
O3 O 0.2187(3) 0.5157(3) 0.4732(4) 0.073(2) Uani 1 1 d D . .
H3A H 0.2472 0.5304 0.4947 0.110 Uiso 1 1 calc DGR . .
O4 O 0.0613(3) 0.3844(3) 0.5795(3) 0.069(2) Uani 1 1 d . . .
O5 O 0.1027(4) 0.3297(4) 0.5037(6) 0.111(3) Uani 1 1 d . . .
Tb1 Tb 0.13795(2) 0.42937(2) 0.50482(2) 0.0526(2) Uani 1 1 d . . .
Cl3 Cl 0.3333 0.6667 0.2967(5) 0.121(2) Uani 1 3 d DS TU P
Cl4 Cl 1.0000 0.5289(3) 0.2500 0.178(4) Uani 1 2 d DS TU P
O9 O 0.9701(6) 0.4853(5) 0.2911(7) 0.194(7) Uani 1 1 d D U .
O6 O 0.3816(6) 0.7169(6) 0.2872(8) 0.228(8) Uani 1 1 d D U .
O7 O 0.3333 0.6667 0.3752(8) 0.303(12) Uani 1 3 d DS TU P
O8 O 0.9711(11) 0.5495(10) 0.2195(14) 0.395(16) Uani 1 1 d D U .
O10 O 0.0000 0.0000 0.5000 0.47(6) Uani 1 6 d S T P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O1 C1 C2 112.9(8) . .
C2 N1 C6 120.0 . .
C2 N1 Tb1 119.7(3) . .
C6 N1 Tb1 119.5(3) . .
N1 C2 C1 114.2(6) . .
N1 C2 C3 120.0 . .
C3 C2 C1 125.8(6) . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 N1 120.0 . .
C7 C6 N1 115.9(6) . .
C7 C6 C5 124.0(6) . .
N2 C7 C6 118.0(9) . .
N3 C8 C9 114.2(7) . .
O2 C8 C9 120.9(9) . .
O2 C8 N3 124.9(9) . .
C9 N4 C13 120.0 . .
C9 N4 Cu2 120.0(3) . .
C13 N4 Cu2 120.0(3) . .
N4 C9 C8 112.0(6) . .
N4 C9 C10 120.0 . .
C10 C9 C8 128.0(6) . .
C9 C10 C11 120.0 . .
C10 C11 C12 120.0 . .
C13 C12 C11 120.0 . .
N4 C13 C14 111.6(6) . 8_556
C12 C13 N4 120.0 . .
C12 C13 C14 128.4(6) . 8_556
N5 C14 C13 113.1(14) . 9_556
O4 C14 C13 119.0(15) . 9_556
O4 C14 N5 127.8(10) . .
N6 C15 C16 116.9(9) . .
C16 N7 C20 120.0 . .
C16 N7 Tb1 119.9(3) . .
C20 N7 Tb1 119.4(3) . .
N7 C16 C15 115.8(6) . .
C17 C16 C15 124.1(6) . .
C17 C16 N7 120.0 . .
C16 C17 C18 120.0 . .
C19 C18 C17 120.0 . .
C20 C19 C18 120.0 . .
N7 C20 C21 116.0(6) . .
C19 C20 N7 120.0 . .
C19 C20 C21 124.0(6) . .
O3 C21 C20 113.0(9) . .
N4 Cu2 Cl1 123.4(3) . .
N4 Cu2 Cl2 134.0(3) . .
N4 Cu2 N3 77.6(3) . .
N4 Cu2 N5 78.2(3) . 8_556
Cl2 Cu2 Cl1 102.58(19) . .
N3 Cu2 Cl1 95.1(3) . .
N3 Cu2 Cl2 98.8(3) . .
N5 Cu2 Cl1 98.4(3) 8_556 .
N5 Cu2 Cl2 97.7(3) 8_556 .
N5 Cu2 N3 155.8(3) 8_556 .
C7 N2 N3 120.7(8) . .
C7 N2 Tb1 121.1(6) . .
N3 N2 Tb1 117.9(6) . .
C8 N3 Cu2 116.1(6) . .
C8 N3 N2 111.6(7) . .
N2 N3 Cu2 131.9(6) . .
C14 N5 Cu2 116.9(7) . 9_556
C14 N5 N6 110.0(8) . .
N6 N5 Cu2 133.0(6) . 9_556
C15 N6 N5 119.5(8) . .
C15 N6 Tb1 122.7(7) . .
N5 N6 Tb1 117.7(6) . .
C1 O1 Tb1 122.4(6) . .
C8 O2 Tb1 121.4(6) . .
C21 O3 Tb1 122.7(7) . .
C14 O4 Tb1 118.3(7) . .
N1 Tb1 N7 134.8(2) . .
N1 Tb1 N2 62.9(2) . .
N1 Tb1 N6 129.9(3) . .
N7 Tb1 N2 129.3(2) . .
N7 Tb1 N6 62.6(2) . .
N6 Tb1 N2 152.9(3) . .
O1 Tb1 N1 64.1(2) . .
O1 Tb1 N7 79.6(2) . .
O1 Tb1 N2 123.6(3) . .
O1 Tb1 N6 80.1(3) . .
O1 Tb1 O3 76.1(3) . .
O1 Tb1 O5 142.9(3) . .
O2 Tb1 N1 123.9(2) . .
O2 Tb1 N7 74.5(2) . .
O2 Tb1 N2 63.1(3) . .
O2 Tb1 N6 105.4(3) . .
O2 Tb1 O1 146.7(3) . .
O2 Tb1 O3 74.1(3) . .
O2 Tb1 O4 138.7(3) . .
O2 Tb1 O5 68.5(3) . .
O3 Tb1 N1 80.6(2) . .
O3 Tb1 N7 64.6(2) . .
O3 Tb1 N2 77.5(3) . .
O3 Tb1 N6 124.9(3) . .
O3 Tb1 O5 140.9(3) . .
O4 Tb1 N1 72.8(2) . .
O4 Tb1 N7 123.1(2) . .
O4 Tb1 N2 107.3(3) . .
O4 Tb1 N6 63.8(3) . .
O4 Tb1 O1 73.7(3) . .
O4 Tb1 O3 146.2(3) . .
O4 Tb1 O5 70.2(3) . .
O5 Tb1 N1 111.5(3) . .
O5 Tb1 N7 113.7(3) . .
O5 Tb1 N2 76.1(3) . .
O5 Tb1 N6 76.8(3) . .
O6 Cl3 O6 118.2(3) 2_665 .
O6 Cl3 O6 118.2(3) 2_665 3_565
O6 Cl3 O6 118.2(4) . 3_565
O6 Cl3 O7 97.8(8) 2_665 .
O6 Cl3 O7 97.8(8) . .
O6 Cl3 O7 97.8(8) 3_565 .
O9 Cl4 O9 107.4(13) . 6_765
O8 Cl4 O9 115.2(11) 6_765 6_765
O8 Cl4 O9 115.2(11) . .
O8 Cl4 O9 115.8(15) . 6_765
O8 Cl4 O9 115.8(15) 6_765 .
O8 Cl4 O8 87(3) 6_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.493(12) .
C1 O1 1.350(7) .
N1 C2 1.3900 .
N1 C6 1.3900 .
N1 Tb1 2.475(5) .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.390(11) .
C7 N2 1.288(12) .
C8 C9 1.415(10) .
C8 N3 1.330(12) .
C8 O2 1.246(10) .
N4 C9 1.3900 .
N4 C13 1.3900 .
N4 Cu2 1.905(5) .
C9 C10 1.3900 .
C10 C11 1.3900 .
C11 C12 1.3900 .
C12 C13 1.3900 .
C13 C14 1.456(11) 8_556
C14 C13 1.46(4) 9_556
C14 N5 1.325(13) .
C14 O4 1.253(11) .
C15 C16 1.396(12) .
C15 N6 1.289(13) .
N7 C16 1.3900 .
N7 C20 1.3900 .
N7 Tb1 2.480(5) .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
C19 C20 1.3900 .
C20 C21 1.487(12) .
C21 O3 1.353(7) .
Cl1 Cu2 2.385(3) .
Cl2 Cu2 2.313(4) .
Cu2 N3 2.050(7) .
Cu2 N5 2.042(8) 8_556
N2 N3 1.386(10) .
N2 Tb1 2.513(8) .
N5 Cu2 2.042(8) 9_556
N5 N6 1.405(11) .
N6 Tb1 2.501(8) .
O1 Tb1 2.412(7) .
O2 Tb1 2.390(6) .
O3 Tb1 2.443(7) .
O4 Tb1 2.405(7) .
O5 Tb1 2.467(9) .
Cl3 O6 1.402(12) .
Cl3 O6 1.402(12) 2_665
Cl3 O6 1.402(12) 3_565
Cl3 O7 1.577(16) .
Cl4 O9 1.367(11) 6_765
Cl4 O9 1.367(11) .
Cl4 O8 1.360(14) 6_765
Cl4 O8 1.360(14) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 -0.372 4466.1 1443.8
2 -0.904 -0.082 0.500 1087.9 0.0
3 -0.459 -0.927 0.000 1087.9 0.0
