#------------------------------------------------------------------------------
#$Date: 2022-10-08 01:55:59 +0300 (Sat, 08 Oct 2022) $
#$Revision: 278495 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711450.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_7711450
loop_
_publ_author_name
'Lan, Bi-Liu'
'Luo, Ai-Yi'
'Shao, Bing'
'Gao, Li-Na'
'Wei, Qin'
'Liang, Yu-Ning'
'Huang, Jin'
'Zhang, Zhong'
_publ_section_title
;
 Structural evolution from preorganized mononuclear triazamacrocyclic
 metalloligands to polynuclear metallocages and heterometallic 2D layers:
 modular architectures, assembly tracking and magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02186B
_journal_year                    2022
_chemical_formula_moiety
'6(C5 H9 Co0.33 N O2.50 Tb0.17), Cl O4, 2(Cl), 5(H2 O)'
_chemical_formula_sum            'C30 H64 Cl3 Co2 N6 O24 Tb'
_chemical_formula_weight         1276.00
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-09-07 deposited with the CCDC.	2022-09-23 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                   9.0019(13)
_cell_length_b                   9.0019(13)
_cell_length_c                   30.036(5)
_cell_measurement_reflns_used    6794
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.61
_cell_volume                     2107.9(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Smart Apex CCD II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23690
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.510
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         852
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+70.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1809
_refine_ls_wR_factor_ref         0.1819
_reflns_number_gt                796
_reflns_number_total             852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02186b2.cif
_cod_data_source_block           6_CoTb_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7711450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-y, -x, -z+1/2'
'x-y, -y, -z'
'x, x-y, -z+1/2'
'y, x, -z'
'-x+y, y, -z+1/2'
'-x, -x+y, -z'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'y, x, z-1/2'
'-x+y, y, z'
'-x, -x+y, z-1/2'
'-y, -x, z'
'x-y, -y, z-1/2'
'x, x-y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1064(14) 0.6303(17) 0.0613(4) 0.097(6) Uani 1 1 d . . .
H1A H -0.0064 0.6075 0.0705 0.117 Uiso 1 1 calc R . .
H1B H 0.1239 0.6727 0.0309 0.117 Uiso 1 1 calc R . .
C2 C 0.088(2) 0.781(2) 0.1155(6) 0.036(4) Uani 0.50 1 d P . .
H2A H 0.1439 0.8706 0.1375 0.043 Uiso 0.25 1 calc PR . .
H2B H 0.0333 0.8198 0.0943 0.043 Uiso 0.25 1 calc PR . .
C3 C -0.056(2) 0.623(3) 0.1395(6) 0.040(4) Uani 0.50 1 d P . .
H3A H -0.1373 0.5501 0.1170 0.048 Uiso 0.50 1 calc PR . .
H3B H -0.1160 0.6635 0.1584 0.048 Uiso 0.50 1 calc PR . .
C4 C 0.5026(10) 0.4974(10) 0.1715(4) 0.061(5) Uani 1 2 d S . .
Cl1 Cl 1.0000 0.0000 0.0000 0.36(3) Uani 1 12 d SDU . .
Cl2 Cl 0.66667 0.33333 0.05209(18) 0.0391(13) Uani 1 6 d S . .
Co1 Co 0.33333 0.66667 0.12877(8) 0.0229(7) Uani 1 6 d S . .
N1 N 0.2336(7) 0.7664(7) 0.0895(3) 0.045(3) Uani 1 2 d S . .
O1 O 0.4287(6) 0.5713(6) 0.1682(3) 0.063(4) Uani 1 2 d S . .
O2 O 0.5550(6) 0.4450(6) 0.1994(3) 0.047(3) Uani 1 2 d S . .
O3 O 0.8267(14) 0.1733(14) 0.2500 0.108(8) Uani 1 4 d S . .
H3C H 0.7849 0.0866 0.2323 0.161 Uiso 0.50 1 d PR . .
H3D H 0.8316 0.1277 0.2747 0.161 Uiso 0.50 1 d PR . .
O4 O 1.0000 0.0000 0.0479(3) 0.36(3) Uani 0.50 6 d SPDU . .
O5 O 0.912(3) 0.088(3) 0.015(4) 0.36(3) Uani 0.50 2 d SPDU . .
O6 O 0.1956(13) 0.391(3) 0.2500 0.070(5) Uani 1 4 d S . .
H6C H 0.1883 0.3348 0.2265 0.104 Uiso 0.25 1 d PR . .
H6D H 0.2160 0.4886 0.2408 0.104 Uiso 0.25 1 d PR . .
O7 O 1.0000 1.0000 0.208(2) 0.37(5) Uani 1 6 d S . .
H7C H 0.9620 0.9241 0.1823 0.561 Uiso 0.33333 2 d SPR . .
H7D H 0.9225 1.0266 0.2034 0.561 Uiso 0.16667 1 d PR . .
Tb1 Tb 0.66667 0.33333 0.2500 0.0237(4) Uani 1 12 d S . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
_geom_angle_publ_flag
C1 C1 N1 116.6(7) 24_565 . ?
C1 C1 H1A 108.1 24_565 . ?
N1 C1 H1A 108.1 . . ?
C1 C1 H1B 108.1 24_565 . ?
N1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C3 C2 N1 120.4(14) . . ?
C3 C2 H2A 107.2 . . ?
N1 C2 H2A 107.2 . . ?
C3 C2 H2B 107.2 . . ?
N1 C2 H2B 107.2 . . ?
H2A C2 H2B 106.9 . . ?
C2 C3 C4 119.4(14) . 5_565 ?
C2 C3 H3A 107.5 . . ?
C4 C3 H3A 107.5 5_565 . ?
C2 C3 H3B 107.5 . . ?
C4 C3 H3B 107.5 5_565 . ?
H3A C3 H3B 107.0 . . ?
O1 C4 O2 139.1(14) . . ?
O1 C4 C3 100.6(10) . 3_665 ?
O2 C4 C3 103.9(10) . 3_665 ?
O1 C4 C3 100.6(10) . 20 ?
O2 C4 C3 103.9(10) . 20 ?
C3 C4 C3 105.3(15) 3_665 20 ?
O4 Cl1 O4 180.0 13_755 . ?
O4 Cl1 O5 108(5) 13_755 5_765 ?
O4 Cl1 O5 72(5) . 5_765 ?
O4 Cl1 O5 72(5) 13_755 17_545 ?
O4 Cl1 O5 108(5) . 17_545 ?
O5 Cl1 O5 180(7) 5_765 17_545 ?
O4 Cl1 O5 72(5) 13_755 13_755 ?
O4 Cl1 O5 108(5) . 13_755 ?
O5 Cl1 O5 69(5) 5_765 13_755 ?
O5 Cl1 O5 111(5) 17_545 13_755 ?
O4 Cl1 O5 108(5) 13_755 3_645 ?
O4 Cl1 O5 72(5) . 3_645 ?
O5 Cl1 O5 111(5) 5_765 3_645 ?
O5 Cl1 O5 69(5) 17_545 3_645 ?
O5 Cl1 O5 69(5) 13_755 3_645 ?
O4 Cl1 O5 72(5) 13_755 15_665 ?
O4 Cl1 O5 108(5) . 15_665 ?
O5 Cl1 O5 69(5) 5_765 15_665 ?
O5 Cl1 O5 111(5) 17_545 15_665 ?
O5 Cl1 O5 111(5) 13_755 15_665 ?
O5 Cl1 O5 180(7) 3_645 15_665 ?
O4 Cl1 O5 108(5) 13_755 . ?
O4 Cl1 O5 72(5) . . ?
O5 Cl1 O5 111(5) 5_765 . ?
O5 Cl1 O5 69(5) 17_545 . ?
O5 Cl1 O5 180(7) 13_755 . ?
O5 Cl1 O5 111(5) 3_645 . ?
O5 Cl1 O5 69(5) 15_665 . ?
O1 Co1 O1 85.3(4) 3_665 5_565 ?
O1 Co1 O1 85.3(4) 3_665 . ?
O1 Co1 O1 85.3(4) 5_565 . ?
O1 Co1 N1 93.7(3) 3_665 . ?
O1 Co1 N1 93.7(3) 5_565 . ?
O1 Co1 N1 178.6(4) . . ?
O1 Co1 N1 178.6(4) 3_665 3_665 ?
O1 Co1 N1 93.7(3) 5_565 3_665 ?
O1 Co1 N1 93.7(3) . 3_665 ?
N1 Co1 N1 87.3(4) . 3_665 ?
O1 Co1 N1 93.7(3) 3_665 5_565 ?
O1 Co1 N1 178.6(4) 5_565 5_565 ?
O1 Co1 N1 93.7(3) . 5_565 ?
N1 Co1 N1 87.3(4) . 5_565 ?
N1 Co1 N1 87.3(4) 3_665 5_565 ?
C1 N1 C1 108.6(10) . 22_665 ?
C1 N1 C2 128.8(11) . 22_665 ?
C1 N1 C2 91.1(10) 22_665 22_665 ?
C1 N1 C2 91.1(10) . . ?
C1 N1 C2 128.8(11) 22_665 . ?
C1 N1 Co1 108.2(7) . . ?
C1 N1 Co1 108.2(7) 22_665 . ?
C2 N1 Co1 109.3(7) 22_665 . ?
C2 N1 Co1 109.3(7) . . ?
C4 O1 Co1 146.3(10) . . ?
C4 O2 Tb1 175.4(10) . . ?
Tb1 O3 H3C 114.0 . . ?
Tb1 O3 H3D 117.2 . . ?
H3C O3 H3D 101.8 . . ?
Cl1 O4 O5 54(3) . 3_645 ?
Cl1 O4 O5 54(3) . . ?
O5 O4 O5 89(4) 3_645 . ?
Cl1 O4 O5 54(3) . 5_765 ?
O5 O4 O5 89(4) 3_645 5_765 ?
O5 O4 O5 89(4) . 5_765 ?
Cl1 O5 O5 55(2) . 17_545 ?
Cl1 O5 O5 55(2) . 15_665 ?
O5 O5 O5 93(10) 17_545 15_665 ?
Cl1 O5 O4 54(3) . . ?
O5 O5 O4 89(4) 17_545 . ?
O5 O5 O4 89(4) 15_665 . ?
H6C O6 H6D 105.0 . . ?
H7C O7 H7D 91.1 . . ?
O2 Tb1 O2 135.75(17) 14_666 3_655 ?
O2 Tb1 O2 81.4(4) 14_666 18_656 ?
O2 Tb1 O2 82.3(5) 3_655 18_656 ?
O2 Tb1 O2 82.3(5) 14_666 5_665 ?
O2 Tb1 O2 81.4(4) 3_655 5_665 ?
O2 Tb1 O2 135.75(17) 18_656 5_665 ?
O2 Tb1 O2 135.75(17) 14_666 . ?
O2 Tb1 O2 81.4(4) 3_655 . ?
O2 Tb1 O2 135.75(17) 18_656 . ?
O2 Tb1 O2 81.4(4) 5_665 . ?
O2 Tb1 O2 81.4(4) 14_666 16_556 ?
O2 Tb1 O2 135.75(17) 3_655 16_556 ?
O2 Tb1 O2 81.4(4) 18_656 16_556 ?
O2 Tb1 O2 135.75(17) 5_665 16_556 ?
O2 Tb1 O2 82.3(5) . 16_556 ?
O2 Tb1 O3 67.88(8) 14_666 . ?
O2 Tb1 O3 67.88(8) 3_655 . ?
O2 Tb1 O3 67.88(8) 18_656 . ?
O2 Tb1 O3 67.88(8) 5_665 . ?
O2 Tb1 O3 138.9(2) . . ?
O2 Tb1 O3 138.9(2) 16_556 . ?
O2 Tb1 O3 67.88(8) 14_666 3_655 ?
O2 Tb1 O3 138.9(2) 3_655 3_655 ?
O2 Tb1 O3 138.9(2) 18_656 3_655 ?
O2 Tb1 O3 67.88(8) 5_665 3_655 ?
O2 Tb1 O3 67.88(8) . 3_655 ?
O2 Tb1 O3 67.88(8) 16_556 3_655 ?
O3 Tb1 O3 120.000(4) . 3_655 ?
O2 Tb1 O3 138.9(2) 14_666 14_666 ?
O2 Tb1 O3 67.88(8) 3_655 14_666 ?
O2 Tb1 O3 67.88(8) 18_656 14_666 ?
O2 Tb1 O3 138.9(2) 5_665 14_666 ?
O2 Tb1 O3 67.88(8) . 14_666 ?
O2 Tb1 O3 67.88(8) 16_556 14_666 ?
O3 Tb1 O3 120.000(3) . 14_666 ?
O3 Tb1 O3 120.000(2) 3_655 14_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 1.39(3) 24_565 ?
C1 N1 1.459(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.54(2) . ?
C2 N1 1.585(19) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.71(2) 5_565 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 O1 1.156(19) . ?
C4 O2 1.171(17) . ?
C4 C3 1.71(2) 3_665 ?
C4 C3 1.71(2) 20 ?
Cl1 O4 1.439(10) 13_755 ?
Cl1 O4 1.439(10) . ?
Cl1 O5 1.443(10) 5_765 ?
Cl1 O5 1.443(10) 17_545 ?
Cl1 O5 1.443(10) 13_755 ?
Cl1 O5 1.443(10) 3_645 ?
Cl1 O5 1.443(10) 15_665 ?
Cl1 O5 1.443(10) . ?
Co1 O1 1.902(10) 3_665 ?
Co1 O1 1.902(10) 5_565 ?
Co1 O1 1.902(10) . ?
Co1 N1 1.952(10) . ?
Co1 N1 1.952(10) 3_665 ?
Co1 N1 1.952(10) 5_565 ?
N1 C1 1.459(12) 22_665 ?
N1 C2 1.585(19) 22_665 ?
O2 Tb1 2.312(9) . ?
O3 Tb1 2.50(2) . ?
O3 H3C 0.8593 . ?
O3 H3D 0.8604 . ?
O4 O5 1.69(11) 3_645 ?
O4 O5 1.69(11) . ?
O4 O5 1.69(11) 5_765 ?
O5 O5 1.64(10) 17_545 ?
O5 O5 1.64(10) 15_665 ?
O6 H6C 0.8523 . ?
O6 H6D 0.8467 . ?
O7 H7C 0.9737 . ?
O7 H7D 0.8548 . ?
Tb1 O2 2.312(9) 14_666 ?
Tb1 O2 2.312(9) 3_655 ?
Tb1 O2 2.312(9) 18_656 ?
Tb1 O2 2.312(9) 5_665 ?
Tb1 O2 2.312(9) 16_556 ?
Tb1 O3 2.50(2) 3_655 ?
Tb1 O3 2.50(2) 14_666 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 45(2) . . . 5_565 ?
C1 C1 N1 C1 105.2(9) 24_565 . . 22_665 ?
C1 C1 N1 C2 -147.5(10) 24_565 . . 22_665 ?
C1 C1 N1 C2 -122.9(7) 24_565 . . . ?
C1 C1 N1 Co1 -12.2(7) 24_565 . . . ?
C3 C2 N1 C1 58.1(15) . . . . ?
C3 C2 N1 C1 173.3(12) . . . 22_665 ?
C3 C2 N1 C2 -149.8(12) . . . 22_665 ?
C3 C2 N1 Co1 -51.7(16) . . . . ?
O1 Co1 N1 C1 -164.0(7) 3_665 . . . ?
O1 Co1 N1 C1 -78.5(7) 5_565 . . . ?
N1 Co1 N1 C1 15.1(8) 3_665 . . . ?
N1 Co1 N1 C1 102.5(6) 5_565 . . . ?
O1 Co1 N1 C1 78.5(7) 3_665 . . 22_665 ?
O1 Co1 N1 C1 164.0(7) 5_565 . . 22_665 ?
N1 Co1 N1 C1 -102.5(6) 3_665 . . 22_665 ?
N1 Co1 N1 C1 -15.1(8) 5_565 . . 22_665 ?
O1 Co1 N1 C2 -19.4(8) 3_665 . . 22_665 ?
O1 Co1 N1 C2 66.1(8) 5_565 . . 22_665 ?
N1 Co1 N1 C2 159.6(7) 3_665 . . 22_665 ?
N1 Co1 N1 C2 -113.0(8) 5_565 . . 22_665 ?
O1 Co1 N1 C2 -66.1(8) 3_665 . . . ?
O1 Co1 N1 C2 19.4(8) 5_565 . . . ?
N1 Co1 N1 C2 113.0(8) 3_665 . . . ?
N1 Co1 N1 C2 -159.6(7) 5_565 . . . ?
O2 C4 O1 Co1 180.000(2) . . . . ?
C3 C4 O1 Co1 -54.0(8) 3_665 . . . ?
C3 C4 O1 Co1 54.0(8) 20 . . . ?
O1 Co1 O1 C4 -137.18(18) 3_665 . . . ?
O1 Co1 O1 C4 137.18(18) 5_565 . . . ?
N1 Co1 O1 C4 43.8(2) 3_665 . . . ?
N1 Co1 O1 C4 -43.8(2) 5_565 . . . ?
O5 Cl1 O4 O5 -120.000(1) 5_765 . . 3_645 ?
O5 Cl1 O4 O5 60.000(2) 17_545 . . 3_645 ?
O5 Cl1 O4 O5 -60.000(2) 13_755 . . 3_645 ?
O5 Cl1 O4 O5 180.0 15_665 . . 3_645 ?
O5 Cl1 O4 O5 120.000(2) . . . 3_645 ?
O5 Cl1 O4 O5 120.000(2) 5_765 . . . ?
O5 Cl1 O4 O5 -60.000(3) 17_545 . . . ?
O5 Cl1 O4 O5 180.000(2) 13_755 . . . ?
O5 Cl1 O4 O5 -120.000(2) 3_645 . . . ?
O5 Cl1 O4 O5 60.0 15_665 . . . ?
O5 Cl1 O4 O5 180.000(1) 17_545 . . 5_765 ?
O5 Cl1 O4 O5 60.0 13_755 . . 5_765 ?
O5 Cl1 O4 O5 120.0 3_645 . . 5_765 ?
O5 Cl1 O4 O5 -60.000(3) 15_665 . . 5_765 ?
O5 Cl1 O4 O5 -120.0 . . . 5_765 ?
O4 Cl1 O5 O5 62(7) 13_755 . . 17_545 ?
O4 Cl1 O5 O5 -118(7) . . . 17_545 ?
O5 Cl1 O5 O5 180.0 5_765 . . 17_545 ?
O5 Cl1 O5 O5 -57(13) 3_645 . . 17_545 ?
O5 Cl1 O5 O5 123(13) 15_665 . . 17_545 ?
O4 Cl1 O5 O5 -62(7) 13_755 . . 15_665 ?
O4 Cl1 O5 O5 118(7) . . . 15_665 ?
O5 Cl1 O5 O5 57(13) 5_765 . . 15_665 ?
O5 Cl1 O5 O5 -123(13) 17_545 . . 15_665 ?
O5 Cl1 O5 O5 180.0 3_645 . . 15_665 ?
O4 Cl1 O5 O4 180.000(2) 13_755 . . . ?
O5 Cl1 O5 O4 -62(7) 5_765 . . . ?
O5 Cl1 O5 O4 118(7) 17_545 . . . ?
O5 Cl1 O5 O4 62(7) 3_645 . . . ?
O5 Cl1 O5 O4 -118(7) 15_665 . . . ?
O5 O4 O5 Cl1 -44.6(18) 3_645 . . . ?
O5 O4 O5 Cl1 44.6(18) 5_765 . . . ?
Cl1 O4 O5 O5 46(6) . . . 17_545 ?
O5 O4 O5 O5 2(7) 3_645 . . 17_545 ?
O5 O4 O5 O5 91(4) 5_765 . . 17_545 ?
Cl1 O4 O5 O5 -46(6) . . . 15_665 ?
O5 O4 O5 O5 -91(4) 3_645 . . 15_665 ?
O5 O4 O5 O5 -2(7) 5_765 . . 15_665 ?
