#------------------------------------------------------------------------------
#$Date: 2022-02-11 04:12:17 +0200 (Fri, 11 Feb 2022) $
#$Revision: 272914 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/43/7244386.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_7244386
loop_
_publ_author_name
'Dais, Tyson N.'
'Takano, Rina'
'Ishida, Takayuki'
'Plieger, Paul G.'
_publ_section_title
;
 Lanthanide induced variability in localised CoII geometries of four
 triangular L3Co3IILnIII complexes
;
_journal_issue                   8
_journal_name_full               'RSC Advances'
_journal_page_first              4828
_journal_page_last               4835
_journal_paper_doi               10.1039/D1RA08797E
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C39.5 H33 Cl Co3 N2 O22 Tb'
_chemical_formula_sum            'C39.5 H36 Cl Co3 N2 O23.5 Tb'
_chemical_formula_weight         1285.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2022-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.063(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.0045(5)
_cell_length_b                   15.7554(5)
_cell_length_c                   41.1854(16)
_cell_measurement_reflns_used    7675
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.08
_cell_measurement_theta_min      4.24
_cell_volume                     9036.6(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_unetI/netI     0.0831
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            36728
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.234
_diffrn_reflns_theta_min         4.237
_exptl_absorpt_coefficient_mu    17.370
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.5196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1221 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.6891.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_description       block
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.070
_refine_diff_density_min         -1.256
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         8148
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0546
_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)+(0.0731P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1479
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5445
_reflns_number_total             8148
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra08797e2.cif
_cod_data_source_block           tnd525a9
_cod_original_formula_sum        'C39.50 H36 Cl Co3 N2 O23.50 Tb'
_cod_database_code               7244386
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.276
_shelx_estimated_absorpt_t_min   0.230
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H14 of O14
 At 1.5 times of:
  All C(H,H,H) groups, H15 of O15, H17 of O17, H16 of O16, All O(H,H) groups
2. Restrained distances
 O16-H16
 0.87 with sigma of 0.01
 O17-H17
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 Co2-H15
 2.668262 with sigma of 0.02
 Co3-H17
 2.608347 with sigma of 0.02
 C63-H17
 1.93834 with sigma of 0.02
 C61-H15
 1.868255 with sigma of 0.02
 C62-H16
 1.894333 with sigma of 0.02
 Co3-H16
 2.751897 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O14) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: O13(0.5) H13A(0.5) H13B(0.5) O14(0.5) H14(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) H60C(0.5)
5.a Rotating group:
 O13(H13A,H13B)
5.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C31(H31), C29(H29), C52(H52), C32(H32), C51(H51), C9(H9), C6(H6),
 C26(H26), C46(H46), C8(H8), C28(H28), C11(H11), C7(H7), C48(H48), C47(H47),
 C49(H49), C27(H27), O14(H14)
5.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C61(H61A,H61B,H61C), C60(H60A,H60B,
 H60C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.63853(3) 0.56257(2) 0.37586(2) 0.02692(13) Uani 1 1 d . . . . .
Co3 Co 0.79485(7) 0.45192(6) 0.43968(3) 0.0271(3) Uani 1 1 d D . . . .
Co4 Co 0.63000(8) 0.79488(7) 0.37398(3) 0.0314(3) Uani 1 1 d . . . . .
Co2 Co 0.46884(8) 0.43924(7) 0.32046(3) 0.0360(3) Uani 1 1 d D . . . .
Cl1 Cl 0.57946(13) 0.82009(11) 0.42425(5) 0.0411(4) Uani 1 1 d . . . . .
O5 O 0.9260(3) 0.4834(3) 0.46185(12) 0.0302(11) Uani 1 1 d . . . . .
O3 O 0.6720(3) 0.4331(3) 0.41129(11) 0.0252(10) Uani 1 1 d . . . . .
O6 O 0.7894(3) 0.5605(3) 0.41414(11) 0.0253(10) Uani 1 1 d . . . . .
O10 O 0.5773(3) 0.6980(3) 0.34702(12) 0.0307(11) Uani 1 1 d . . . . .
O7 O 0.7173(3) 0.6970(3) 0.39101(12) 0.0296(11) Uani 1 1 d . . . . .
O11 O 0.5323(3) 0.5544(3) 0.32242(12) 0.0312(11) Uani 1 1 d . . . . .
O16 O 0.7300(3) 0.5223(3) 0.47595(12) 0.0340(11) Uani 1 1 d D . . . .
H16 H 0.683(4) 0.559(4) 0.4725(5) 0.051 Uiso 1 1 d D U . . .
O4 O 0.7731(3) 0.3456(3) 0.46525(12) 0.0337(11) Uani 1 1 d . . . . .
O2 O 0.5403(3) 0.4279(3) 0.36516(13) 0.0353(12) Uani 1 1 d . . . . .
O22 O 0.7627(3) 0.5975(3) 0.33879(13) 0.0356(12) Uani 1 1 d . . . . .
O17 O 0.8725(3) 0.3792(3) 0.40723(13) 0.0399(13) Uani 1 1 d D . . . .
H17 H 0.9338(12) 0.377(4) 0.4146(12) 0.060 Uiso 1 1 d D U . . .
O19 O 0.5787(4) 0.5874(3) 0.42915(13) 0.0441(13) Uani 1 1 d . . . . .
O9 O 0.5668(4) 0.8757(3) 0.34096(14) 0.0459(14) Uani 1 1 d . . . . .
O8 O 0.7515(4) 0.8650(3) 0.37569(13) 0.0419(13) Uani 1 1 d . . . . .
O21 O 0.7311(4) 0.4659(3) 0.34444(14) 0.0419(13) Uani 1 1 d . . . . .
O12 O 0.4152(4) 0.4613(3) 0.27433(13) 0.0434(13) Uani 1 1 d . . . . .
O1 O 0.4056(4) 0.3264(3) 0.32506(14) 0.0484(15) Uani 1 1 d . . . . .
N2 N 0.7802(4) 0.5220(4) 0.33134(16) 0.0386(15) Uani 1 1 d . . . . .
N1 N 0.4903(5) 0.5884(4) 0.41861(18) 0.0393(16) Uani 1 1 d . . . . .
O20 O 0.4257(4) 0.5867(4) 0.43604(16) 0.0609(18) Uani 1 1 d . . . . .
C3 C 0.6377(4) 0.3570(4) 0.40494(16) 0.0229(14) Uani 1 1 d . . . . .
O15 O 0.5891(4) 0.3825(4) 0.30118(17) 0.0625(17) Uani 1 1 d D . . . .
H15 H 0.6449(14) 0.407(4) 0.306(2) 0.094 Uiso 1 1 d D U . . .
O13 O 0.3280(15) 0.4814(12) 0.3331(5) 0.039(4) Uani 0.5 1 d . . P A 1
H13A H 0.292789 0.509955 0.316402 0.058 Uiso 0.5 1 d R U P A 1
H13B H 0.334600 0.522352 0.348851 0.058 Uiso 0.5 1 d R U P A 1
O23 O 0.8420(4) 0.5030(4) 0.31441(17) 0.068(2) Uani 1 1 d . . . . .
O18 O 0.4745(4) 0.5900(4) 0.38779(15) 0.0596(17) Uani 1 1 d . . . . .
C23 C 0.7932(5) 0.7079(4) 0.41122(17) 0.0261(15) Uani 1 1 d . . . . .
C42 C 0.5179(4) 0.7016(4) 0.32039(18) 0.0288(16) Uani 1 1 d . . . . .
C25 C 0.9173(4) 0.7901(4) 0.44452(18) 0.0292(16) Uani 1 1 d . . . . .
C30 C 0.9510(4) 0.7153(4) 0.46091(18) 0.0274(15) Uani 1 1 d . . . . .
C44 C 0.4269(5) 0.6135(4) 0.27846(18) 0.0316(16) Uani 1 1 d . . . . .
C43 C 0.4910(4) 0.6193(4) 0.30652(17) 0.0276(15) Uani 1 1 d . . . . .
C45 C 0.3855(5) 0.6896(5) 0.26223(18) 0.0332(17) Uani 1 1 d . . . . .
C21 C 0.9122(4) 0.6321(4) 0.44974(17) 0.0256(15) Uani 1 1 d . . . . .
C12 C 0.7224(5) 0.2862(4) 0.45314(19) 0.0310(16) Uani 1 1 d . . . . .
H12 H 0.722130 0.236263 0.466092 0.037 Uiso 1 1 calc R U . . .
C5 C 0.6265(5) 0.2010(4) 0.41074(18) 0.0305(16) Uani 1 1 d . . . . .
C24 C 0.8401(5) 0.7850(4) 0.41799(18) 0.0282(15) Uani 1 1 d . . . . .
C4 C 0.6652(4) 0.2830(4) 0.42276(17) 0.0261(15) Uani 1 1 d . . . . .
C31 C 0.9577(5) 0.5576(4) 0.46333(17) 0.0280(15) Uani 1 1 d . . . . .
H31 H 1.019498 0.565176 0.474885 0.034 Uiso 1 1 calc R U . . .
C1 C 0.5180(5) 0.2749(4) 0.36882(19) 0.0352(17) Uani 1 1 d . . . . .
C22 C 0.8331(5) 0.6293(4) 0.42574(17) 0.0249(15) Uani 1 1 d . . . . .
C10 C 0.5530(5) 0.1971(4) 0.38484(17) 0.0282(15) Uani 1 1 d . . . . .
C29 C 1.0176(5) 0.7231(4) 0.48899(19) 0.0335(17) Uani 1 1 d . . . . .
H29 H 1.038518 0.673744 0.500941 0.040 Uiso 1 1 calc R U . . .
C52 C 0.4030(5) 0.5341(5) 0.2625(2) 0.0389(18) Uani 1 1 d . . . . .
H52 H 0.374858 0.537182 0.240474 0.047 Uiso 1 1 calc R U . . .
C2 C 0.5629(4) 0.3535(4) 0.37768(18) 0.0304(16) Uani 1 1 d . . . . .
C41 C 0.4813(5) 0.7750(5) 0.30471(18) 0.0333(17) Uani 1 1 d . . . . .
C32 C 0.8201(5) 0.8545(5) 0.3971(2) 0.0367(18) Uani 1 1 d . . . . .
H32 H 0.865067 0.899734 0.399615 0.044 Uiso 1 1 calc R U . . .
C51 C 0.5142(6) 0.8583(5) 0.3157(2) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.493086 0.904802 0.302111 0.058 Uiso 1 1 calc R U . . .
C9 C 0.5168(5) 0.1164(5) 0.3740(2) 0.0384(18) Uani 1 1 d . . . . .
H9 H 0.467031 0.112837 0.356527 0.046 Uiso 1 1 calc R U . . .
C6 C 0.6660(5) 0.1246(4) 0.42403(19) 0.0348(17) Uani 1 1 d . . . . .
H6 H 0.718978 0.126469 0.440438 0.042 Uiso 1 1 calc R U . . .
C26 C 0.9563(5) 0.8686(4) 0.45635(19) 0.0333(17) Uani 1 1 d . . . . .
H26 H 0.935175 0.919271 0.445340 0.040 Uiso 1 1 calc R U . . .
C50 C 0.4129(5) 0.7705(5) 0.27565(19) 0.0378(18) Uani 1 1 d . . . . .
C46 C 0.3194(5) 0.6867(5) 0.2346(2) 0.045(2) Uani 1 1 d . . . . .
H46 H 0.300030 0.632735 0.225980 0.054 Uiso 1 1 calc R U . . .
C8 C 0.5540(6) 0.0432(5) 0.3890(2) 0.043(2) Uani 1 1 d . . . . .
H8 H 0.527755 -0.010321 0.382240 0.051 Uiso 1 1 calc R U . . .
C28 C 1.0526(5) 0.8014(5) 0.4993(2) 0.0399(19) Uani 1 1 d . . . . .
H28 H 1.098116 0.805229 0.518034 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4366(5) 0.2706(5) 0.3450(2) 0.046(2) Uani 1 1 d . . . . .
H11 H 0.401424 0.218924 0.344282 0.055 Uiso 1 1 calc R U . . .
C7 C 0.6283(6) 0.0470(5) 0.4134(2) 0.043(2) Uani 1 1 d . . . . .
H7 H 0.654091 -0.003904 0.423054 0.051 Uiso 1 1 calc R U . . .
C48 C 0.3067(6) 0.8360(6) 0.2323(2) 0.057(3) Uani 1 1 d . . . . .
H48 H 0.279297 0.885477 0.221954 0.069 Uiso 1 1 calc R U . . .
C47 C 0.2815(6) 0.7565(6) 0.2196(2) 0.050(2) Uani 1 1 d . . . . .
H47 H 0.237755 0.751471 0.200450 0.060 Uiso 1 1 calc R U . . .
C49 C 0.3718(6) 0.8438(5) 0.2601(2) 0.046(2) Uani 1 1 d . . . . .
H49 H 0.388604 0.898384 0.268696 0.055 Uiso 1 1 calc R U . . .
C62 C 0.7543(6) 0.5121(5) 0.5100(2) 0.049(2) Uani 1 1 d D . . . .
H62A H 0.772146 0.452868 0.514663 0.074 Uiso 1 1 calc R U . . .
H62B H 0.699119 0.527273 0.521524 0.074 Uiso 1 1 calc R U . . .
H62C H 0.808668 0.549120 0.517220 0.074 Uiso 1 1 calc R U . . .
C27 C 1.0226(5) 0.8743(4) 0.4828(2) 0.0397(19) Uani 1 1 d . . . . .
H27 H 1.048032 0.927871 0.489818 0.048 Uiso 1 1 calc R U . . .
C63 C 0.8530(6) 0.3145(6) 0.3824(2) 0.062(3) Uani 1 1 d D . . . .
H63A H 0.792593 0.327536 0.369090 0.093 Uiso 1 1 calc R U . . .
H63B H 0.847842 0.259042 0.392853 0.093 Uiso 1 1 calc R U . . .
H63C H 0.905469 0.313062 0.368406 0.093 Uiso 1 1 calc R U . . .
C61 C 0.6043(10) 0.3069(7) 0.2869(3) 0.105(4) Uani 1 1 d D . . . .
H61A H 0.634387 0.316551 0.266759 0.158 Uiso 1 1 calc R U . . .
H61B H 0.542884 0.277663 0.281672 0.158 Uiso 1 1 calc R U . . .
H61C H 0.646781 0.271952 0.301862 0.158 Uiso 1 1 calc R U . . .
O14 O 0.3473(15) 0.5013(14) 0.3408(5) 0.049(5) Uani 0.5 1 d . U P A 2
H14 H 0.336709 0.465712 0.358686 0.059 Uiso 0.5 1 calc R U P A 2
C60 C 0.2795(11) 0.5618(11) 0.3419(5) 0.060(5) Uani 0.5 1 d . U P A 2
H60A H 0.224134 0.548263 0.326216 0.090 Uiso 0.5 1 calc R U P A 2
H60B H 0.305982 0.616937 0.336487 0.090 Uiso 0.5 1 calc R U P A 2
H60C H 0.259163 0.564132 0.363981 0.090 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 '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
O3 Tb1 O10 168.57(14) . . ?
O3 Tb1 O11 121.27(14) . . ?
O3 Tb1 O2 59.31(14) . . ?
O3 Tb1 N2 95.14(16) . . ?
O3 Tb1 N1 82.14(16) . . ?
O6 Tb1 O3 62.04(13) . . ?
O6 Tb1 O10 121.72(14) . . ?
O6 Tb1 O11 158.37(15) . . ?
O6 Tb1 O2 120.27(14) . . ?
O6 Tb1 N2 78.90(16) . . ?
O6 Tb1 N1 103.38(18) . . ?
O10 Tb1 N2 96.21(17) . . ?
O10 Tb1 N1 86.44(17) . . ?
O7 Tb1 O3 120.18(14) . . ?
O7 Tb1 O6 61.37(14) . . ?
O7 Tb1 O10 60.81(15) . . ?
O7 Tb1 O11 118.43(15) . . ?
O7 Tb1 O2 172.44(16) . . ?
O7 Tb1 O22 68.83(16) . . ?
O7 Tb1 O19 79.68(17) . . ?
O7 Tb1 O21 115.10(16) . . ?
O7 Tb1 N2 91.82(16) . . ?
O7 Tb1 N1 93.22(16) . . ?
O11 Tb1 O10 59.89(14) . . ?
O11 Tb1 O2 63.14(15) . . ?
O11 Tb1 N2 79.50(16) . . ?
O11 Tb1 N1 98.24(18) . . ?
O2 Tb1 O10 118.00(15) . . ?
O2 Tb1 N2 95.73(17) . . ?
O2 Tb1 N1 79.22(17) . . ?
O22 Tb1 O3 115.69(14) . . ?
O22 Tb1 O6 77.96(16) . . ?
O22 Tb1 O10 75.61(15) . . ?
O22 Tb1 O11 82.10(16) . . ?
O22 Tb1 O2 118.54(16) . . ?
O22 Tb1 N2 25.47(15) . . ?
O22 Tb1 N1 159.11(16) . . ?
O19 Tb1 O3 70.91(16) . . ?
O19 Tb1 O6 77.54(16) . . ?
O19 Tb1 O10 98.80(16) . . ?
O19 Tb1 O11 124.08(17) . . ?
O19 Tb1 O2 93.36(17) . . ?
O19 Tb1 O22 146.67(18) . . ?
O19 Tb1 N2 156.22(18) . . ?
O19 Tb1 N1 25.87(18) . . ?
O21 Tb1 O3 74.16(16) . . ?
O21 Tb1 O6 82.31(16) . . ?
O21 Tb1 O10 116.39(17) . . ?
O21 Tb1 O11 78.70(17) . . ?
O21 Tb1 O2 72.34(16) . . ?
O21 Tb1 O22 51.21(15) . . ?
O21 Tb1 O19 144.76(18) . . ?
O21 Tb1 N2 25.74(16) . . ?
O21 Tb1 N1 149.52(16) . . ?
N1 Tb1 N2 174.95(17) . . ?
O18 Tb1 O3 98.54(18) . . ?
O18 Tb1 O6 128.82(18) . . ?
O18 Tb1 O10 70.58(19) . . ?
O18 Tb1 O7 101.80(19) . . ?
O18 Tb1 O11 72.79(18) . . ?
O18 Tb1 O2 71.28(19) . . ?
O18 Tb1 O22 144.79(19) . . ?
O18 Tb1 O19 51.35(19) . . ?
O18 Tb1 O21 141.0(2) . . ?
O18 Tb1 N2 152.29(19) . . ?
O18 Tb1 N1 25.73(18) . . ?
O5 Co3 O16 89.45(19) . . ?
O5 Co3 O17 85.17(18) . . ?
O3 Co3 O5 169.93(19) . . ?
O3 Co3 O6 80.57(17) . . ?
O3 Co3 O16 94.73(18) . . ?
O3 Co3 O4 90.81(18) . . ?
O3 Co3 O17 91.05(18) . . ?
O6 Co3 O5 90.61(18) . . ?
O6 Co3 O16 85.92(18) . . ?
O6 Co3 O4 169.07(18) . . ?
O6 Co3 O17 97.03(19) . . ?
O16 Co3 O17 173.9(2) . . ?
O4 Co3 O5 98.50(19) . . ?
O4 Co3 O16 88.11(19) . . ?
O4 Co3 O17 89.8(2) . . ?
O10 Co4 Cl1 120.47(15) . . ?
O10 Co4 O7 77.61(18) . . ?
O10 Co4 O9 89.8(2) . . ?
O10 Co4 O8 134.5(2) . . ?
O7 Co4 Cl1 92.93(15) . . ?
O9 Co4 Cl1 110.31(17) . . ?
O9 Co4 O7 156.8(2) . . ?
O9 Co4 O8 89.2(2) . . ?
O8 Co4 Cl1 102.28(17) . . ?
O8 Co4 O7 85.97(18) . . ?
O11 Co2 O15 91.7(2) . . ?
O11 Co2 O13 97.0(5) . . ?
O11 Co2 O14 86.6(5) . . ?
O2 Co2 O11 82.43(19) . . ?
O2 Co2 O15 88.1(2) . . ?
O2 Co2 O13 100.6(5) . . ?
O2 Co2 O14 91.2(6) . . ?
O12 Co2 O11 90.1(2) . . ?
O12 Co2 O2 171.0(2) . . ?
O12 Co2 O1 96.8(2) . . ?
O12 Co2 O15 87.2(2) . . ?
O12 Co2 O13 85.2(5) . . ?
O12 Co2 O14 93.2(6) . . ?
O1 Co2 O11 172.3(2) . . ?
O1 Co2 O2 91.0(2) . . ?
O1 Co2 O15 92.1(2) . . ?
O1 Co2 O13 80.2(5) . . ?
O1 Co2 O14 89.5(6) . . ?
O15 Co2 O13 168.4(4) . . ?
O15 Co2 O14 178.3(5) . . ?
C31 O5 Co3 123.5(4) . . ?
Co3 O3 Tb1 108.36(17) . . ?
C3 O3 Tb1 125.7(4) . . ?
C3 O3 Co3 121.9(4) . . ?
Co3 O6 Tb1 108.99(17) . . ?
C22 O6 Tb1 123.4(4) . . ?
C22 O6 Co3 121.6(4) . . ?
Co4 O10 Tb1 107.26(19) . . ?
C42 O10 Tb1 125.5(4) . . ?
C42 O10 Co4 127.2(4) . . ?
Co4 O7 Tb1 109.22(19) . . ?
C23 O7 Tb1 126.8(4) . . ?
C23 O7 Co4 122.9(4) . . ?
Co2 O11 Tb1 107.29(19) . . ?
C43 O11 Tb1 125.5(4) . . ?
C43 O11 Co2 120.7(4) . . ?
Co3 O16 H16 126.5(15) . . ?
C62 O16 Co3 123.8(4) . . ?
C62 O16 H16 109.5(15) . . ?
C12 O4 Co3 121.7(5) . . ?
Co2 O2 Tb1 107.04(19) . . ?
C2 O2 Tb1 125.3(4) . . ?
C2 O2 Co2 121.2(5) . . ?
N2 O22 Tb1 96.1(4) . . ?
Co3 O17 H17 110.5(15) . . ?
C63 O17 Co3 138.3(5) . . ?
C63 O17 H17 108.3(16) . . ?
N1 O19 Tb1 96.2(4) . . ?
C51 O9 Co4 127.7(5) . . ?
C32 O8 Co4 122.3(5) . . ?
N2 O21 Tb1 97.5(4) . . ?
C52 O12 Co2 123.6(5) . . ?
C11 O1 Co2 124.1(5) . . ?
O22 N2 Tb1 58.4(3) . . ?
O22 N2 O21 115.2(6) . . ?
O21 N2 Tb1 56.8(3) . . ?
O23 N2 Tb1 176.2(6) . . ?
O23 N2 O22 123.1(6) . . ?
O23 N2 O21 121.6(6) . . ?
O19 N1 Tb1 57.9(3) . . ?
O20 N1 Tb1 170.4(5) . . ?
O20 N1 O19 124.0(8) . . ?
O20 N1 O18 122.2(7) . . ?
O18 N1 Tb1 56.8(3) . . ?
O18 N1 O19 113.8(6) . . ?
O3 C3 C4 125.5(6) . . ?
O3 C3 C2 114.2(5) . . ?
C4 C3 C2 120.3(6) . . ?
Co2 O15 H15 116.1(16) . . ?
C61 O15 Co2 134.2(7) . . ?
C61 O15 H15 108.5(17) . . ?
Co2 O13 H13A 113.3 . . ?
Co2 O13 H13B 110.9 . . ?
H13A O13 H13B 101.0 . . ?
N1 O18 Tb1 97.5(4) . . ?
O7 C23 C24 125.6(6) . . ?
O7 C23 C22 113.9(6) . . ?
C24 C23 C22 120.3(6) . . ?
O10 C42 C43 114.1(6) . . ?
O10 C42 C41 126.4(7) . . ?
C41 C42 C43 119.4(7) . . ?
C30 C25 C24 119.7(6) . . ?
C30 C25 C26 117.8(7) . . ?
C26 C25 C24 122.4(6) . . ?
C25 C30 C21 119.9(6) . . ?
C29 C30 C25 118.4(6) . . ?
C29 C30 C21 121.5(6) . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 C52 122.6(7) . . ?
C52 C44 C45 116.3(7) . . ?
O11 C43 C42 114.6(6) . . ?
O11 C43 C44 125.0(6) . . ?
C44 C43 C42 120.4(6) . . ?
C50 C45 C44 118.6(7) . . ?
C46 C45 C44 123.0(7) . . ?
C46 C45 C50 118.4(7) . . ?
C31 C21 C30 118.4(6) . . ?
C22 C21 C30 119.0(6) . . ?
C22 C21 C31 122.6(6) . . ?
O4 C12 H12 115.6 . . ?
O4 C12 C4 128.7(6) . . ?
C4 C12 H12 115.6 . . ?
C10 C5 C4 120.7(6) . . ?
C10 C5 C6 118.9(6) . . ?
C6 C5 C4 120.3(7) . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 C32 119.8(7) . . ?
C32 C24 C25 120.1(6) . . ?
C3 C4 C12 122.0(6) . . ?
C3 C4 C5 118.8(6) . . ?
C12 C4 C5 119.0(6) . . ?
O5 C31 C21 127.7(6) . . ?
O5 C31 H31 116.2 . . ?
C21 C31 H31 116.2 . . ?
C2 C1 C10 120.1(6) . . ?
C2 C1 C11 121.3(7) . . ?
C11 C1 C10 118.6(6) . . ?
O6 C22 C23 114.1(6) . . ?
O6 C22 C21 125.8(6) . . ?
C21 C22 C23 120.1(6) . . ?
C5 C10 C1 119.6(6) . . ?
C5 C10 C9 119.1(6) . . ?
C9 C10 C1 121.3(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(7) . . ?
C28 C29 H29 119.6 . . ?
O12 C52 C44 127.1(7) . . ?
O12 C52 H52 116.5 . . ?
C44 C52 H52 116.5 . . ?
O2 C2 C3 113.2(6) . . ?
O2 C2 C1 126.9(7) . . ?
C1 C2 C3 119.7(6) . . ?
C42 C41 C51 121.2(7) . . ?
C42 C41 C50 121.2(7) . . ?
C51 C41 C50 117.6(6) . . ?
O8 C32 C24 129.0(7) . . ?
O8 C32 H32 115.5 . . ?
C24 C32 H32 115.5 . . ?
O9 C51 C41 127.1(7) . . ?
O9 C51 H51 116.4 . . ?
C41 C51 H51 116.4 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.7(7) . . ?
C7 C6 H6 119.7 . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.7(7) . . ?
C27 C26 H26 118.7 . . ?
C45 C50 C41 119.4(6) . . ?
C49 C50 C45 118.4(7) . . ?
C49 C50 C41 122.2(7) . . ?
C45 C46 H46 118.4 . . ?
C47 C46 C45 123.1(8) . . ?
C47 C46 H46 118.4 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(7) . . ?
C7 C8 H8 119.6 . . ?
C29 C28 H28 119.5 . . ?
C27 C28 C29 121.0(7) . . ?
C27 C28 H28 119.5 . . ?
O1 C11 C1 128.0(7) . . ?
O1 C11 H11 116.0 . . ?
C1 C11 H11 116.0 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.5(8) . . ?
C49 C48 H48 119.8 . . ?
C46 C47 C48 119.5(8) . . ?
C46 C47 H47 120.2 . . ?
C48 C47 H47 120.2 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0(8) . . ?
C48 C49 H49 120.0 . . ?
O16 C62 H62A 109.5 . . ?
O16 C62 H62B 109.5 . . ?
O16 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C26 C27 C28 119.2(7) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
O17 C63 H63A 109.5 . . ?
O17 C63 H63B 109.5 . . ?
O17 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O15 C61 H61A 109.5 . . ?
O15 C61 H61B 109.5 . . ?
O15 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Co2 O14 H14 102.8 . . ?
C60 O14 Co2 154.3(17) . . ?
C60 O14 H14 102.8 . . ?
O14 C60 H60A 109.5 . . ?
O14 C60 H60B 109.5 . . ?
O14 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
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
Tb1 O3 2.523(4) . ?
Tb1 O6 2.499(4) . ?
Tb1 O10 2.547(4) . ?
Tb1 O7 2.439(4) . ?
Tb1 O11 2.526(5) . ?
Tb1 O2 2.541(4) . ?
Tb1 O22 2.494(4) . ?
Tb1 O19 2.462(5) . ?
Tb1 O21 2.456(5) . ?
Tb1 N2 2.911(6) . ?
Tb1 N1 2.889(6) . ?
Tb1 O18 2.438(5) . ?
Co3 O5 2.024(4) . ?
Co3 O3 1.997(4) . ?
Co3 O6 2.005(4) . ?
Co3 O16 2.138(5) . ?
Co3 O4 2.019(5) . ?
Co3 O17 2.142(5) . ?
Co4 Cl1 2.292(2) . ?
Co4 O10 1.983(5) . ?
Co4 O7 2.045(4) . ?
Co4 O9 1.999(5) . ?
Co4 O8 2.025(5) . ?
Co2 O11 2.018(5) . ?
Co2 O2 2.008(5) . ?
Co2 O12 1.998(6) . ?
Co2 O1 2.004(5) . ?
Co2 O15 2.133(6) . ?
Co2 O13 2.19(2) . ?
Co2 O14 2.20(2) . ?
O5 C31 1.251(7) . ?
O3 C3 1.308(7) . ?
O6 C22 1.311(7) . ?
O10 C42 1.306(8) . ?
O7 C23 1.290(8) . ?
O11 C43 1.316(8) . ?
O16 H16 0.869(9) . ?
O16 C62 1.415(9) . ?
O4 C12 1.247(8) . ?
O2 C2 1.307(8) . ?
O22 N2 1.259(7) . ?
O17 H17 0.880(10) . ?
O17 C63 1.451(10) . ?
O19 N1 1.268(8) . ?
O9 C51 1.240(9) . ?
O8 C32 1.243(8) . ?
O21 N2 1.275(7) . ?
O12 C52 1.251(9) . ?
O1 C11 1.251(9) . ?
N2 O23 1.206(7) . ?
N1 O20 1.213(8) . ?
N1 O18 1.265(8) . ?
C3 C4 1.410(9) . ?
C3 C2 1.454(9) . ?
O15 H15 0.879(10) . ?
O15 C61 1.355(11) . ?
O13 H13A 0.9198 . ?
O13 H13B 0.9135 . ?
C23 C24 1.396(9) . ?
C23 C22 1.460(8) . ?
C42 C43 1.449(9) . ?
C42 C41 1.397(9) . ?
C25 C30 1.415(9) . ?
C25 C24 1.456(10) . ?
C25 C26 1.417(9) . ?
C30 C21 1.474(9) . ?
C30 C29 1.412(9) . ?
C44 C43 1.390(9) . ?
C44 C45 1.463(10) . ?
C44 C52 1.436(10) . ?
C45 C50 1.425(10) . ?
C45 C46 1.389(10) . ?
C21 C31 1.422(9) . ?
C21 C22 1.405(9) . ?
C12 H12 0.9500 . ?
C12 C4 1.413(9) . ?
C5 C4 1.466(9) . ?
C5 C10 1.403(10) . ?
C5 C6 1.411(9) . ?
C24 C32 1.402(10) . ?
C31 H31 0.9500 . ?
C1 C10 1.452(9) . ?
C1 C2 1.418(9) . ?
C1 C11 1.424(10) . ?
C10 C9 1.422(9) . ?
C29 H29 0.9500 . ?
C29 C28 1.378(9) . ?
C52 H52 0.9500 . ?
C41 C51 1.448(11) . ?
C41 C50 1.454(10) . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.384(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.357(10) . ?
C50 C49 1.413(10) . ?
C46 H46 0.9500 . ?
C46 C47 1.343(11) . ?
C8 H8 0.9500 . ?
C8 C7 1.369(11) . ?
C28 H28 0.9500 . ?
C28 C27 1.376(10) . ?
C11 H11 0.9500 . ?
C7 H7 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.389(12) . ?
C48 C49 1.392(11) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C27 H27 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O14 H14 0.9500 . ?
O14 C60 1.35(3) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
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
Tb1 O3 C3 C4 172.2(5) . . . . ?
Tb1 O3 C3 C2 -10.1(7) . . . . ?
Tb1 O6 C22 C23 -7.4(7) . . . . ?
Tb1 O6 C22 C21 173.2(5) . . . . ?
Tb1 O10 C42 C43 -3.1(8) . . . . ?
Tb1 O10 C42 C41 178.0(5) . . . . ?
Tb1 O7 C23 C24 175.9(5) . . . . ?
Tb1 O7 C23 C22 0.1(8) . . . . ?
Tb1 O11 C43 C42 5.7(7) . . . . ?
Tb1 O11 C43 C44 -174.8(5) . . . . ?
Tb1 O2 C2 C3 14.4(8) . . . . ?
Tb1 O2 C2 C1 -170.2(5) . . . . ?
Tb1 O22 N2 O21 0.6(6) . . . . ?
Tb1 O22 N2 O23 -175.9(7) . . . . ?
Tb1 O19 N1 O20 168.8(6) . . . . ?
Tb1 O19 N1 O18 -10.1(6) . . . . ?
Tb1 O21 N2 O22 -0.6(6) . . . . ?
Tb1 O21 N2 O23 175.9(7) . . . . ?
Co3 O5 C31 C21 -1.7(10) . . . . ?
Co3 O3 C3 C4 17.5(8) . . . . ?
Co3 O3 C3 C2 -164.8(4) . . . . ?
Co3 O6 C22 C23 -157.0(4) . . . . ?
Co3 O6 C22 C21 23.6(8) . . . . ?
Co3 O4 C12 C4 -6.8(10) . . . . ?
Co4 O10 C42 C43 -178.9(4) . . . . ?
Co4 O10 C42 C41 2.2(10) . . . . ?
Co4 O7 C23 C24 -17.0(9) . . . . ?
Co4 O7 C23 C22 167.2(4) . . . . ?
Co4 O9 C51 C41 3.5(13) . . . . ?
Co4 O8 C32 C24 17.1(11) . . . . ?
Co2 O11 C43 C42 153.8(4) . . . . ?
Co2 O11 C43 C44 -26.7(8) . . . . ?
Co2 O2 C2 C3 162.4(4) . . . . ?
Co2 O2 C2 C1 -22.3(9) . . . . ?
Co2 O12 C52 C44 2.2(10) . . . . ?
Co2 O1 C11 C1 2.2(13) . . . . ?
O3 C3 C4 C12 10.9(10) . . . . ?
O3 C3 C4 C5 -174.4(6) . . . . ?
O3 C3 C2 O2 -2.7(8) . . . . ?
O3 C3 C2 C1 -178.4(6) . . . . ?
O10 C42 C43 O11 -1.6(8) . . . . ?
O10 C42 C43 C44 178.9(6) . . . . ?
O10 C42 C41 C51 5.5(11) . . . . ?
O10 C42 C41 C50 -178.0(6) . . . . ?
O7 C23 C24 C25 171.8(6) . . . . ?
O7 C23 C24 C32 -15.2(10) . . . . ?
O7 C23 C22 O6 4.6(8) . . . . ?
O7 C23 C22 C21 -176.0(6) . . . . ?
O4 C12 C4 C3 -17.2(11) . . . . ?
O4 C12 C4 C5 168.2(6) . . . . ?
O19 N1 O18 Tb1 10.2(6) . . . . ?
O20 N1 O18 Tb1 -168.7(6) . . . . ?
C23 C24 C32 O8 15.6(12) . . . . ?
C42 C41 C51 O9 -8.7(13) . . . . ?
C42 C41 C50 C45 -2.4(10) . . . . ?
C42 C41 C50 C49 177.3(7) . . . . ?
C25 C30 C21 C31 170.4(6) . . . . ?
C25 C30 C21 C22 -8.4(9) . . . . ?
C25 C30 C29 C28 -3.2(10) . . . . ?
C25 C24 C32 O8 -171.4(7) . . . . ?
C25 C26 C27 C28 -1.1(11) . . . . ?
C30 C25 C24 C23 6.8(10) . . . . ?
C30 C25 C24 C32 -166.2(6) . . . . ?
C30 C25 C26 C27 -1.2(10) . . . . ?
C30 C21 C31 O5 165.4(7) . . . . ?
C30 C21 C22 O6 -178.0(6) . . . . ?
C30 C21 C22 C23 2.6(9) . . . . ?
C30 C29 C28 C27 1.0(11) . . . . ?
C44 C45 C50 C41 0.5(10) . . . . ?
C44 C45 C50 C49 -179.2(6) . . . . ?
C44 C45 C46 C47 -179.8(7) . . . . ?
C43 C42 C41 C51 -173.3(7) . . . . ?
C43 C42 C41 C50 3.2(10) . . . . ?
C43 C44 C45 C50 0.5(10) . . . . ?
C43 C44 C45 C46 -178.3(7) . . . . ?
C43 C44 C52 O12 18.3(12) . . . . ?
C45 C44 C43 O11 -179.2(6) . . . . ?
C45 C44 C43 C42 0.2(10) . . . . ?
C45 C44 C52 O12 -166.1(7) . . . . ?
C45 C50 C49 C48 -0.4(11) . . . . ?
C45 C46 C47 C48 -1.7(13) . . . . ?
C21 C30 C29 C28 -179.4(6) . . . . ?
C5 C10 C9 C8 0.0(10) . . . . ?
C5 C6 C7 C8 2.2(12) . . . . ?
C24 C23 C22 O6 -171.5(6) . . . . ?
C24 C23 C22 C21 8.0(9) . . . . ?
C24 C25 C30 C21 3.8(10) . . . . ?
C24 C25 C30 C29 -172.5(6) . . . . ?
C24 C25 C26 C27 174.4(7) . . . . ?
C4 C3 C2 O2 175.2(6) . . . . ?
C4 C3 C2 C1 -0.6(9) . . . . ?
C4 C5 C10 C1 2.8(10) . . . . ?
C4 C5 C10 C9 -179.5(6) . . . . ?
C4 C5 C6 C7 178.4(7) . . . . ?
C31 C21 C22 O6 3.3(11) . . . . ?
C31 C21 C22 C23 -176.1(6) . . . . ?
C1 C10 C9 C8 177.6(7) . . . . ?
C22 C23 C24 C25 -12.7(9) . . . . ?
C22 C23 C24 C32 160.3(6) . . . . ?
C22 C21 C31 O5 -15.9(11) . . . . ?
C10 C5 C4 C3 -9.2(10) . . . . ?
C10 C5 C4 C12 165.6(6) . . . . ?
C10 C5 C6 C7 -4.7(11) . . . . ?
C10 C1 C2 O2 179.0(7) . . . . ?
C10 C1 C2 C3 -5.9(10) . . . . ?
C10 C1 C11 O1 -167.2(8) . . . . ?
C10 C9 C8 C7 -2.6(11) . . . . ?
C29 C30 C21 C31 -13.5(9) . . . . ?
C29 C30 C21 C22 167.7(6) . . . . ?
C29 C28 C27 C26 1.2(12) . . . . ?
C52 C44 C43 O11 -3.9(11) . . . . ?
C52 C44 C43 C42 175.6(6) . . . . ?
C52 C44 C45 C50 -175.1(6) . . . . ?
C52 C44 C45 C46 6.1(10) . . . . ?
C2 C3 C4 C12 -166.7(6) . . . . ?
C2 C3 C4 C5 8.0(9) . . . . ?
C2 C1 C10 C5 4.8(10) . . . . ?
C2 C1 C10 C9 -172.8(6) . . . . ?
C2 C1 C11 O1 14.8(13) . . . . ?
C41 C42 C43 O11 177.4(6) . . . . ?
C41 C42 C43 C44 -2.1(9) . . . . ?
C41 C50 C49 C48 179.9(7) . . . . ?
C51 C41 C50 C45 174.2(7) . . . . ?
C51 C41 C50 C49 -6.1(11) . . . . ?
C9 C8 C7 C6 1.5(12) . . . . ?
C6 C5 C4 C3 167.6(6) . . . . ?
C6 C5 C4 C12 -17.5(10) . . . . ?
C6 C5 C10 C1 -174.1(6) . . . . ?
C6 C5 C10 C9 3.6(10) . . . . ?
C26 C25 C30 C21 179.5(6) . . . . ?
C26 C25 C30 C29 3.2(9) . . . . ?
C26 C25 C24 C23 -168.7(6) . . . . ?
C26 C25 C24 C32 18.3(10) . . . . ?
C50 C45 C46 C47 1.4(12) . . . . ?
C50 C41 C51 O9 174.7(8) . . . . ?
C46 C45 C50 C41 179.4(7) . . . . ?
C46 C45 C50 C49 -0.3(10) . . . . ?
C11 C1 C10 C5 -173.2(7) . . . . ?
C11 C1 C10 C9 9.2(10) . . . . ?
C11 C1 C2 O2 -3.1(11) . . . . ?
C11 C1 C2 C3 172.0(7) . . . . ?
C47 C48 C49 C50 0.1(12) . . . . ?
C49 C48 C47 C46 0.9(13) . . . . ?
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
_smtbx_masks_void_content
1 0.000 0.412 0.750 137.2 28.2 '3 water'
2 0.000 0.588 0.250 137.2 29.5 '3 water'
3 0.250 0.250 0.500 47.9 17.1 ?
4 0.250 0.750 1.000 47.9 17.1 ?
5 0.500 0.088 0.250 137.2 29.5 '3 water'
6 0.500 0.912 0.750 137.2 28.2 '3 water'
7 0.750 0.250 1.000 47.9 17.1 ?
8 0.750 0.750 0.500 47.9 17.1 ?
