#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:01:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303717 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719629.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_7719629
loop_
_publ_author_name
'Samanta, Sukhendu Bikash'
'Roy, Soumalya'
'Konieczny, Piotr'
'Pełka, Robert'
'Baran, Stanisław'
'Himchan, Mo'
'Dey, Atanu'
'Lee, Junseong'
'Das, Sourav'
_publ_section_title
;
 Exploring the magnetic anisotropy and slow relaxation in heterometallic
 CoII-LnIII-CoII complexes: from
 synthesis to ab initio insights.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16492
_journal_page_last               16507
_journal_paper_doi               10.1039/d5dt02024g
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C42 H42 Cl2 Co2 Dy N6 O8, Cl, C H Cl3, C H4 O'
_chemical_formula_sum            'C44 H47 Cl6 Co2 Dy N6 O9'
_chemical_formula_weight         1296.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-12-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-22 deposited with the CCDC.	2025-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                92.309(2)
_cell_angle_beta                 105.374(2)
_cell_angle_gamma                109.928(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8230(4)
_cell_length_b                   14.7040(5)
_cell_length_c                   16.2730(5)
_cell_measurement_reflns_used    9827
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      2.44
_cell_volume                     2752.28(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37482
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         1.769
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.1285 before and 0.0840 after correction.
The Ratio of minimum to maximum transmission is 0.7129.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       needle
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.029
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         10243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0568P)²+1.5775P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9298
_reflns_number_total             10243
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02024g2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7719627--7719631.cif.'
_cod_database_code               7719629
_shelx_shelxl_version_number     2019/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C44(H44)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C13(H13), C16(H16), C6(H6A), C8(H8A), C15(H15), C11(H11), C17(H17),
 C34(H34), C2(H2), C25(H25), C32(H32), C37(H37), C27(H27), C23(H23), C9(H9),
 C35(H35), C36(H36), C10(H10), C30(H30), C4(H4), C21(H21), C29(H29), C22(H22),
 C3(H3), C28(H28)
2.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C), C42(H42A,H42B,H42C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7), O6(H6), O8(H8), O9(H9A)
;
_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'
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
Dy1 Dy 0.70070(2) 0.79995(2) 0.25955(2) 0.02126(7) Uani 1 1 d . . . . .
Co1 Co 0.53417(4) 0.72047(3) 0.40931(3) 0.02157(11) Uani 1 1 d . . . . .
Co2 Co 0.82920(4) 0.76846(3) 0.11696(3) 0.02404(11) Uani 1 1 d . . . . .
Cl2 Cl 0.86910(7) 0.93088(6) 0.20442(6) 0.02937(18) Uani 1 1 d . . . . .
Cl1 Cl 0.71992(7) 0.72072(7) 0.50756(6) 0.0323(2) Uani 1 1 d . . . . .
Cl6 Cl 0.39631(8) 0.92336(8) 0.25446(7) 0.0408(2) Uani 1 1 d . . . . .
Cl5 Cl 1.0473(2) 0.82180(15) 0.72093(15) 0.1255(9) Uani 1 1 d . . . . .
O1 O 0.57931(19) 0.66716(16) 0.29445(15) 0.0239(5) Uani 1 1 d . . . . .
O5 O 0.3762(2) 0.72570(19) 0.31838(16) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.392543 0.782353 0.308602 0.046 Uiso 1 1 calc R U . . .
O3 O 0.80502(18) 0.71029(17) 0.23321(14) 0.0267(5) Uani 1 1 d . . . . .
Cl4 Cl 0.87439(18) 0.6633(2) 0.75395(18) 0.1459(11) Uani 1 1 d . . . . .
O4 O 0.64670(19) 0.73764(18) 0.11653(15) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.62828(19) 0.84675(16) 0.36100(14) 0.0224(5) Uani 1 1 d . . . . .
O7 O 0.5938(2) 0.89818(19) 0.19832(16) 0.0303(5) Uani 1 1 d . . . . .
H7 H 0.551607 0.904566 0.226417 0.046 Uiso 1 1 calc R U . . .
O6 O 0.8490(2) 0.8447(2) 0.39169(16) 0.0356(6) Uani 1 1 d . . . . .
H6 H 0.822598 0.819444 0.429429 0.053 Uiso 1 1 calc R U . . .
O8 O 0.7859(3) 0.6247(2) 0.05246(19) 0.0472(7) Uani 1 1 d . . . . .
H8 H 0.825257 0.591643 0.069766 0.071 Uiso 1 1 calc R U . . .
N5 N 0.7424(3) 0.8117(2) -0.00230(18) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.4535(2) 0.5598(2) 0.38439(18) 0.0243(6) Uani 1 1 d . . . . .
N1 N 0.4345(2) 0.6734(2) 0.49919(18) 0.0267(6) Uani 1 1 d . . . . .
N3 N 0.5511(2) 0.8506(2) 0.49330(17) 0.0246(6) Uani 1 1 d . . . . .
Cl3 Cl 0.9896(4) 0.6314(2) 0.63523(16) 0.2038(19) Uani 1 1 d . . . . .
N6 N 0.9964(2) 0.7594(2) 0.19061(18) 0.0268(6) Uani 1 1 d . . . . .
N4 N 0.9574(3) 0.8334(2) 0.05236(18) 0.0300(7) Uani 1 1 d . . . . .
C18 C 0.7376(3) 1.0197(3) 0.3892(2) 0.0291(7) Uani 1 1 d . . . . .
H18 H 0.765165 1.017165 0.342098 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4998(3) 0.8394(3) 0.5525(2) 0.0278(7) Uani 1 1 d . . . . .
H13 H 0.507657 0.891873 0.590624 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6231(3) 0.9408(2) 0.4796(2) 0.0234(7) Uani 1 1 d . . . . .
C7 C 0.4747(3) 0.5093(2) 0.3198(2) 0.0252(7) Uani 1 1 d . . . . .
C16 C 0.7298(3) 1.1135(3) 0.5111(2) 0.0355(8) Uani 1 1 d . . . . .
H16 H 0.752078 1.173313 0.544877 0.043 Uiso 1 1 calc R U . . .
C1 C 0.3748(3) 0.5787(3) 0.4950(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C 0.3890(3) 0.5163(3) 0.4307(2) 0.0293(8) Uani 1 1 d . . . . .
H6A H 0.353592 0.448553 0.423279 0.035 Uiso 1 1 calc R U . . .
C8 C 0.4332(3) 0.4075(3) 0.2987(2) 0.0304(8) Uani 1 1 d . . . . .
H8A H 0.388464 0.367966 0.329399 0.036 Uiso 1 1 calc R U . . .
C19 C 0.6625(3) 0.9334(2) 0.4080(2) 0.0230(7) Uani 1 1 d . . . . .
C12 C 0.5428(3) 0.5703(2) 0.2739(2) 0.0248(7) Uani 1 1 d . . . . .
C15 C 0.6572(3) 1.0304(3) 0.5301(2) 0.0304(8) Uani 1 1 d . . . . .
H15 H 0.630266 1.033869 0.577429 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6243(3) 0.7965(3) -0.0179(2) 0.0293(7) Uani 1 1 d . . . . .
C11 C 0.5675(3) 0.5263(3) 0.2075(2) 0.0308(8) Uani 1 1 d . . . . .
H11 H 0.612473 0.564877 0.176463 0.037 Uiso 1 1 calc R U . . .
C38 C 0.8881(3) 0.6851(2) 0.2813(2) 0.0249(7) Uani 1 1 d . . . . .
C33 C 0.9952(3) 0.7110(3) 0.2634(2) 0.0257(7) Uani 1 1 d . . . . .
O9 O 0.3011(5) 1.0935(4) 0.2419(3) 0.0878(14) Uani 1 1 d . . . . .
H9A H 0.316922 1.043939 0.242106 0.132 Uiso 1 1 calc R U . . .
C31 C 0.5785(3) 0.7547(3) 0.0475(2) 0.0286(7) Uani 1 1 d . . . . .
C17 C 0.7703(3) 1.1072(3) 0.4399(3) 0.0323(8) Uani 1 1 d . . . . .
H17 H 0.820174 1.163506 0.426796 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0855(3) 0.6862(3) 0.3135(2) 0.0308(8) Uani 1 1 d . . . . .
H34 H 1.155692 0.703323 0.300737 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3035(3) 0.5447(3) 0.5472(2) 0.0330(8) Uani 1 1 d . . . . .
H2 H 0.260876 0.478339 0.542738 0.040 Uiso 1 1 calc R U . . .
C25 C 0.8027(3) 0.8506(3) -0.0521(2) 0.0345(8) Uani 1 1 d . . . . .
H25 H 0.770055 0.869399 -0.103580 0.041 Uiso 1 1 calc R U . . .
C5 C 0.4286(3) 0.7389(3) 0.5556(2) 0.0276(7) Uani 1 1 d . . . . .
C32 C 1.0875(3) 0.8021(3) 0.1682(2) 0.0326(8) Uani 1 1 d . . . . .
H32 H 1.161201 0.806827 0.200798 0.039 Uiso 1 1 calc R U . . .
C37 C 0.8757(3) 0.6351(3) 0.3518(2) 0.0321(8) Uani 1 1 d . . . . .
H37 H 0.806332 0.618108 0.365738 0.039 Uiso 1 1 calc R U . . .
C24 C 0.9254(3) 0.8635(3) -0.0234(2) 0.0337(8) Uani 1 1 d . . . . .
C27 C 0.5551(4) 0.8212(3) -0.0882(2) 0.0368(9) Uani 1 1 d . . . . .
H27 H 0.587049 0.851010 -0.129740 0.044 Uiso 1 1 calc R U . . .
C23 C 1.0053(4) 0.9055(3) -0.0678(3) 0.0442(10) Uani 1 1 d . . . . .
H23 H 0.982067 0.925623 -0.120776 0.053 Uiso 1 1 calc R U . . .
C9 C 0.4577(3) 0.3659(3) 0.2338(3) 0.0359(8) Uani 1 1 d . . . . .
H9 H 0.429729 0.298260 0.220100 0.043 Uiso 1 1 calc R U . . .
C20 C 1.0673(3) 0.8431(3) 0.0868(2) 0.0352(8) Uani 1 1 d . . . . .
C35 C 1.0704(3) 0.6363(3) 0.3819(3) 0.0359(9) Uani 1 1 d . . . . .
H35 H 1.130221 0.619534 0.415520 0.043 Uiso 1 1 calc R U . . .
C40 C 0.6045(4) 0.9688(3) 0.1401(3) 0.0408(9) Uani 1 1 d . . . . .
H40A H 0.643454 0.954931 0.101070 0.061 Uiso 1 1 calc R U . . .
H40B H 0.648605 1.033016 0.172045 0.061 Uiso 1 1 calc R U . . .
H40C H 0.528618 0.965975 0.108034 0.061 Uiso 1 1 calc R U . . .
C36 C 0.9651(3) 0.6112(3) 0.4003(3) 0.0376(9) Uani 1 1 d . . . . .
H36 H 0.955054 0.577408 0.446423 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5251(3) 0.4253(3) 0.1877(2) 0.0344(8) Uani 1 1 d . . . . .
H10 H 0.541666 0.396763 0.143218 0.041 Uiso 1 1 calc R U . . .
C30 C 0.4601(3) 0.7341(3) 0.0368(3) 0.0382(9) Uani 1 1 d . . . . .
H30 H 0.426822 0.704212 0.077765 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3604(3) 0.7101(3) 0.6105(2) 0.0357(9) Uani 1 1 d . . . . .
H4 H 0.357093 0.756209 0.649564 0.043 Uiso 1 1 calc R U . . .
C21 C 1.1529(4) 0.8851(3) 0.0477(3) 0.0443(10) Uani 1 1 d . . . . .
H21 H 1.229689 0.892064 0.073243 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3929(4) 0.7575(3) -0.0335(3) 0.0466(10) Uani 1 1 d . . . . .
H29 H 0.314648 0.743685 -0.039375 0.056 Uiso 1 1 calc R U . . .
C39 C 0.3191(4) 0.6605(3) 0.2388(3) 0.0450(10) Uani 1 1 d . . . . .
H39A H 0.268792 0.686102 0.200257 0.068 Uiso 1 1 calc R U . . .
H39B H 0.274145 0.597568 0.249510 0.068 Uiso 1 1 calc R U . . .
H39C H 0.376176 0.654095 0.213273 0.068 Uiso 1 1 calc R U . . .
C41 C 0.9738(3) 0.8833(4) 0.4230(3) 0.0506(11) Uani 1 1 d . . . . .
H41A H 1.004838 0.905562 0.376778 0.076 Uiso 1 1 calc R U . . .
H41B H 1.000721 0.833103 0.444977 0.076 Uiso 1 1 calc R U . . .
H41C H 0.999075 0.937024 0.468173 0.076 Uiso 1 1 calc R U . . .
C22 C 1.1195(4) 0.9163(4) -0.0308(3) 0.0503(11) Uani 1 1 d . . . . .
H22 H 1.174505 0.944824 -0.058743 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2978(3) 0.6122(3) 0.6058(3) 0.0395(9) Uani 1 1 d . . . . .
H3 H 0.251857 0.591454 0.642060 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4397(4) 0.8018(3) -0.0965(3) 0.0440(10) Uani 1 1 d . . . . .
H28 H 0.393420 0.817934 -0.143495 0.053 Uiso 1 1 calc R U . . .
C43 C 0.2188(5) 1.0849(5) 0.2882(4) 0.0755(17) Uani 1 1 d . . . . .
H43A H 0.152120 1.094632 0.252088 0.113 Uiso 1 1 calc R U . . .
H43B H 0.253562 1.133288 0.338601 0.113 Uiso 1 1 calc R U . . .
H43C H 0.195463 1.020889 0.304971 0.113 Uiso 1 1 calc R U . . .
C42 C 0.6874(6) 0.5687(5) -0.0090(5) 0.100(3) Uani 1 1 d . . . . .
H42A H 0.698638 0.575880 -0.064768 0.150 Uiso 1 1 calc R U . . .
H42B H 0.624926 0.589170 -0.005457 0.150 Uiso 1 1 calc R U . . .
H42C H 0.668555 0.501494 -0.000495 0.150 Uiso 1 1 calc R U . . .
C44 C 0.9400(5) 0.7114(4) 0.6766(4) 0.0743(17) Uani 1 1 d . . . . .
H44 H 0.881490 0.722153 0.629586 0.089 Uiso 1 1 calc R U . . .
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'
Dy Dy -0.1892 4.4098 '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'
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
Cl2 Dy1 Co2 49.08(2) . . ?
O1 Dy1 Co2 118.39(6) . . ?
O1 Dy1 Cl2 166.42(6) . . ?
O1 Dy1 O3 89.36(8) . . ?
O1 Dy1 O4 94.67(8) . . ?
O1 Dy1 O2 70.39(8) . . ?
O1 Dy1 O7 108.64(8) . . ?
O1 Dy1 O6 97.10(9) . . ?
O3 Dy1 Co2 40.93(5) . . ?
O3 Dy1 Cl2 77.24(6) . . ?
O3 Dy1 O4 67.57(8) . . ?
O3 Dy1 O2 143.56(8) . . ?
O3 Dy1 O7 144.43(8) . . ?
O3 Dy1 O6 80.44(9) . . ?
O4 Dy1 Co2 42.60(6) . . ?
O4 Dy1 Cl2 78.34(6) . . ?
O4 Dy1 O7 80.27(8) . . ?
O4 Dy1 O6 145.70(8) . . ?
O2 Dy1 Co2 171.19(6) . . ?
O2 Dy1 Cl2 122.12(6) . . ?
O2 Dy1 O4 141.41(8) . . ?
O2 Dy1 O7 71.98(8) . . ?
O2 Dy1 O6 72.77(8) . . ?
O7 Dy1 Co2 104.30(6) . . ?
O7 Dy1 Cl2 81.88(6) . . ?
O6 Dy1 Co2 104.22(6) . . ?
O6 Dy1 Cl2 82.96(6) . . ?
O6 Dy1 O7 125.26(10) . . ?
O1 Co1 Cl1 89.92(6) . . ?
O5 Co1 Cl1 176.71(7) . . ?
O5 Co1 O1 88.20(9) . . ?
O5 Co1 N2 88.27(10) . . ?
O5 Co1 N3 90.83(10) . . ?
O2 Co1 Cl1 90.21(6) . . ?
O2 Co1 O1 72.16(8) . . ?
O2 Co1 O5 86.65(9) . . ?
O2 Co1 N2 143.85(9) . . ?
O2 Co1 N1 143.42(10) . . ?
O2 Co1 N3 73.14(9) . . ?
N2 Co1 Cl1 93.70(8) . . ?
N2 Co1 O1 71.92(9) . . ?
N2 Co1 N3 142.75(10) . . ?
N1 Co1 Cl1 95.12(8) . . ?
N1 Co1 O1 143.78(10) . . ?
N1 Co1 O5 87.99(10) . . ?
N1 Co1 N2 71.97(11) . . ?
N1 Co1 N3 70.78(11) . . ?
N3 Co1 Cl1 89.19(7) . . ?
N3 Co1 O1 145.29(9) . . ?
Cl2 Co2 Dy1 54.296(19) . . ?
O3 Co2 Dy1 43.60(6) . . ?
O3 Co2 Cl2 83.53(7) . . ?
O3 Co2 O4 70.84(8) . . ?
O3 Co2 N5 143.92(10) . . ?
O3 Co2 N6 72.94(9) . . ?
O4 Co2 Dy1 44.33(6) . . ?
O4 Co2 Cl2 83.87(7) . . ?
O8 Co2 Dy1 119.84(9) . . ?
O8 Co2 Cl2 173.99(9) . . ?
O8 Co2 O3 90.91(11) . . ?
O8 Co2 O4 92.16(11) . . ?
O8 Co2 N5 91.27(12) . . ?
O8 Co2 N6 87.31(11) . . ?
O8 Co2 N4 92.58(12) . . ?
N5 Co2 Dy1 106.29(8) . . ?
N5 Co2 Cl2 91.89(8) . . ?
N5 Co2 O4 73.09(9) . . ?
N5 Co2 N6 143.14(10) . . ?
N6 Co2 Dy1 106.25(7) . . ?
N6 Co2 Cl2 93.22(8) . . ?
N6 Co2 O4 143.77(9) . . ?
N4 Co2 Dy1 147.54(9) . . ?
N4 Co2 Cl2 93.25(9) . . ?
N4 Co2 O3 143.73(10) . . ?
N4 Co2 O4 144.94(10) . . ?
N4 Co2 N5 72.09(11) . . ?
N4 Co2 N6 71.18(11) . . ?
Co2 Cl2 Dy1 76.63(2) . . ?
Dy1 O1 Co1 106.44(9) . . ?
C12 O1 Dy1 137.0(2) . . ?
C12 O1 Co1 115.81(19) . . ?
Co1 O5 H5 105.8 . . ?
C39 O5 Co1 121.5(2) . . ?
C39 O5 H5 109.5 . . ?
Co2 O3 Dy1 95.46(8) . . ?
C38 O3 Dy1 134.6(2) . . ?
C38 O3 Co2 117.75(19) . . ?
Co2 O4 Dy1 93.07(9) . . ?
C31 O4 Dy1 131.6(2) . . ?
C31 O4 Co2 116.0(2) . . ?
Co1 O2 Dy1 109.76(10) . . ?
C19 O2 Dy1 129.29(19) . . ?
C19 O2 Co1 117.66(19) . . ?
Dy1 O7 H7 112.0 . . ?
C40 O7 Dy1 136.1(2) . . ?
C40 O7 H7 109.5 . . ?
Dy1 O6 H6 109.6 . . ?
C41 O6 Dy1 139.0(2) . . ?
C41 O6 H6 109.5 . . ?
Co2 O8 H8 121.1 . . ?
C42 O8 Co2 128.5(3) . . ?
C42 O8 H8 109.5 . . ?
C26 N5 Co2 117.3(2) . . ?
C25 N5 Co2 118.5(3) . . ?
C25 N5 C26 124.2(3) . . ?
C7 N2 Co1 118.8(2) . . ?
C6 N2 Co1 118.3(2) . . ?
C6 N2 C7 122.9(3) . . ?
C1 N1 Co1 119.2(2) . . ?
C1 N1 C5 120.0(3) . . ?
C5 N1 Co1 120.7(2) . . ?
C13 N3 Co1 119.7(2) . . ?
C13 N3 C14 124.3(3) . . ?
C14 N3 Co1 115.9(2) . . ?
C33 N6 Co2 116.2(2) . . ?
C32 N6 Co2 119.2(2) . . ?
C32 N6 C33 124.4(3) . . ?
C24 N4 Co2 119.5(2) . . ?
C20 N4 Co2 120.7(2) . . ?
C20 N4 C24 119.8(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.5(3) . . ?
N3 C13 H13 122.3 . . ?
N3 C13 C5 115.4(3) . . ?
C5 C13 H13 122.3 . . ?
N3 C14 C19 112.9(3) . . ?
C15 C14 N3 126.3(3) . . ?
C15 C14 C19 120.8(3) . . ?
N2 C7 C8 125.4(3) . . ?
N2 C7 C12 114.2(3) . . ?
C8 C7 C12 120.4(3) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.0(3) . . ?
C17 C16 H16 120.5 . . ?
N1 C1 C6 114.0(3) . . ?
N1 C1 C2 121.8(4) . . ?
C2 C1 C6 124.1(3) . . ?
N2 C6 C1 116.4(3) . . ?
N2 C6 H6A 121.8 . . ?
C1 C6 H6A 121.8 . . ?
C7 C8 H8A 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8A 119.7 . . ?
O2 C19 C18 122.9(3) . . ?
O2 C19 C14 119.3(3) . . ?
C14 C19 C18 117.8(3) . . ?
O1 C12 C7 119.1(3) . . ?
O1 C12 C11 122.7(3) . . ?
C11 C12 C7 118.2(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
N5 C26 C31 113.3(3) . . ?
C27 C26 N5 126.0(3) . . ?
C27 C26 C31 120.7(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
O3 C38 C33 119.4(3) . . ?
O3 C38 C37 122.7(3) . . ?
C37 C38 C33 117.9(3) . . ?
N6 C33 C38 112.6(3) . . ?
C34 C33 N6 126.5(3) . . ?
C34 C33 C38 120.9(3) . . ?
C43 O9 H9A 109.5 . . ?
O4 C31 C26 120.2(3) . . ?
O4 C31 C30 122.1(3) . . ?
C30 C31 C26 117.8(3) . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
N5 C25 H25 121.9 . . ?
N5 C25 C24 116.2(3) . . ?
C24 C25 H25 121.9 . . ?
N1 C5 C13 113.2(3) . . ?
N1 C5 C4 121.3(4) . . ?
C4 C5 C13 125.5(4) . . ?
N6 C32 H32 122.4 . . ?
N6 C32 C20 115.1(3) . . ?
C20 C32 H32 122.4 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
N4 C24 C25 113.6(3) . . ?
N4 C24 C23 121.5(4) . . ?
C23 C24 C25 124.8(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(4) . . ?
C28 C27 H27 119.8 . . ?
C24 C23 H23 120.9 . . ?
C22 C23 C24 118.1(4) . . ?
C22 C23 H23 120.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
N4 C20 C32 113.3(3) . . ?
N4 C20 C21 122.6(4) . . ?
C21 C20 C32 124.1(4) . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
O7 C40 H40A 109.5 . . ?
O7 C40 H40B 109.5 . . ?
O7 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C36 C35 121.4(3) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C31 C30 H30 119.7 . . ?
C29 C30 C31 120.6(4) . . ?
C29 C30 H30 119.7 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C20 C21 H21 121.3 . . ?
C22 C21 C20 117.5(4) . . ?
C22 C21 H21 121.3 . . ?
C30 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C41 H41A 109.5 . . ?
O6 C41 H41B 109.5 . . ?
O6 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C27 C28 C29 119.3(4) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
O9 C43 H43A 109.5 . . ?
O9 C43 H43B 109.5 . . ?
O9 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl5 C44 Cl4 108.9(4) . . ?
Cl5 C44 Cl3 112.6(4) . . ?
Cl5 C44 H44 108.1 . . ?
Cl4 C44 H44 108.1 . . ?
Cl3 C44 Cl4 110.9(3) . . ?
Cl3 C44 H44 108.1 . . ?
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
Dy1 Co2 3.2824(4) . ?
Dy1 Cl2 2.7398(8) . ?
Dy1 O1 2.246(2) . ?
Dy1 O3 2.274(2) . ?
Dy1 O4 2.297(2) . ?
Dy1 O2 2.284(2) . ?
Dy1 O7 2.388(2) . ?
Dy1 O6 2.353(2) . ?
Co1 Cl1 2.4907(9) . ?
Co1 O1 2.282(2) . ?
Co1 O5 2.197(2) . ?
Co1 O2 2.148(2) . ?
Co1 N2 2.202(3) . ?
Co1 N1 2.173(3) . ?
Co1 N3 2.219(3) . ?
Co2 Cl2 2.5492(10) . ?
Co2 O3 2.160(2) . ?
Co2 O4 2.225(2) . ?
Co2 O8 2.143(3) . ?
Co2 N5 2.201(3) . ?
Co2 N6 2.213(3) . ?
Co2 N4 2.155(3) . ?
Cl5 C44 1.704(6) . ?
O1 C12 1.336(4) . ?
O5 H5 0.8200 . ?
O5 C39 1.432(5) . ?
O3 C38 1.317(4) . ?
Cl4 C44 1.738(7) . ?
O4 C31 1.319(4) . ?
O2 C19 1.328(4) . ?
O7 H7 0.8200 . ?
O7 C40 1.431(4) . ?
O6 H6 0.8200 . ?
O6 C41 1.438(4) . ?
O8 H8 0.8200 . ?
O8 C42 1.353(6) . ?
N5 C26 1.402(5) . ?
N5 C25 1.286(5) . ?
N2 C7 1.398(4) . ?
N2 C6 1.293(4) . ?
N1 C1 1.330(5) . ?
N1 C5 1.338(5) . ?
N3 C13 1.290(4) . ?
N3 C14 1.399(4) . ?
Cl3 C44 1.707(7) . ?
N6 C33 1.407(4) . ?
N6 C32 1.280(4) . ?
N4 C24 1.336(5) . ?
N4 C20 1.325(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.408(5) . ?
C18 C17 1.370(5) . ?
C13 H13 0.9300 . ?
C13 C5 1.461(5) . ?
C14 C19 1.403(5) . ?
C14 C15 1.391(5) . ?
C7 C8 1.401(5) . ?
C7 C12 1.410(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.364(5) . ?
C16 C17 1.401(6) . ?
C1 C6 1.453(5) . ?
C1 C2 1.394(5) . ?
C6 H6A 0.9300 . ?
C8 H8A 0.9300 . ?
C8 C9 1.356(5) . ?
C12 C11 1.396(5) . ?
C15 H15 0.9300 . ?
C26 C31 1.413(5) . ?
C26 C27 1.394(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.386(5) . ?
C38 C33 1.409(4) . ?
C38 C37 1.401(5) . ?
C33 C34 1.396(5) . ?
O9 H9A 0.8200 . ?
O9 C43 1.426(7) . ?
C31 C30 1.404(5) . ?
C17 H17 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.378(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(6) . ?
C25 H25 0.9300 . ?
C25 C24 1.459(5) . ?
C5 C4 1.390(5) . ?
C32 H32 0.9300 . ?
C32 C20 1.474(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.370(5) . ?
C24 C23 1.395(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(6) . ?
C23 H23 0.9300 . ?
C23 C22 1.378(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.398(5) . ?
C20 C21 1.390(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C36 H36 0.9300 . ?
C10 H10 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.373(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C29 H29 0.9300 . ?
C29 C28 1.395(6) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C22 H22 0.9300 . ?
C3 H3 0.9300 . ?
C28 H28 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C44 H44 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
Dy1 O1 C12 C7 171.8(2) . . . . ?
Dy1 O1 C12 C11 -9.4(5) . . . . ?
Dy1 O3 C38 C33 -122.0(3) . . . . ?
Dy1 O3 C38 C37 56.3(5) . . . . ?
Dy1 O4 C31 C26 116.6(3) . . . . ?
Dy1 O4 C31 C30 -62.3(5) . . . . ?
Dy1 O2 C19 C18 14.1(4) . . . . ?
Dy1 O2 C19 C14 -165.9(2) . . . . ?
Co1 O1 C12 C7 3.8(4) . . . . ?
Co1 O1 C12 C11 -177.4(3) . . . . ?
Co1 O2 C19 C18 171.3(2) . . . . ?
Co1 O2 C19 C14 -8.7(4) . . . . ?
Co1 N2 C7 C8 177.6(3) . . . . ?
Co1 N2 C7 C12 -3.3(4) . . . . ?
Co1 N2 C6 C1 0.7(4) . . . . ?
Co1 N1 C1 C6 2.8(4) . . . . ?
Co1 N1 C1 C2 -175.9(3) . . . . ?
Co1 N1 C5 C13 -3.5(4) . . . . ?
Co1 N1 C5 C4 176.7(3) . . . . ?
Co1 N3 C13 C5 -2.9(4) . . . . ?
Co1 N3 C14 C19 6.4(3) . . . . ?
Co1 N3 C14 C15 -172.3(3) . . . . ?
Co2 O3 C38 C33 10.1(4) . . . . ?
Co2 O3 C38 C37 -171.6(3) . . . . ?
Co2 O4 C31 C26 -4.2(4) . . . . ?
Co2 O4 C31 C30 176.9(3) . . . . ?
Co2 N5 C26 C31 0.1(4) . . . . ?
Co2 N5 C26 C27 178.2(3) . . . . ?
Co2 N5 C25 C24 -0.8(5) . . . . ?
Co2 N6 C33 C38 -6.1(4) . . . . ?
Co2 N6 C33 C34 171.9(3) . . . . ?
Co2 N6 C32 C20 -7.6(5) . . . . ?
Co2 N4 C24 C25 2.0(5) . . . . ?
Co2 N4 C24 C23 -179.7(3) . . . . ?
Co2 N4 C20 C32 2.4(5) . . . . ?
Co2 N4 C20 C21 -179.5(3) . . . . ?
O1 C12 C11 C10 -178.5(3) . . . . ?
O3 C38 C33 N6 -2.4(5) . . . . ?
O3 C38 C33 C34 179.4(3) . . . . ?
O3 C38 C37 C36 -179.5(4) . . . . ?
O4 C31 C30 C29 176.5(4) . . . . ?
N5 C26 C31 O4 2.8(5) . . . . ?
N5 C26 C31 C30 -178.3(3) . . . . ?
N5 C26 C27 C28 179.5(4) . . . . ?
N5 C25 C24 N4 -0.8(5) . . . . ?
N5 C25 C24 C23 -179.0(4) . . . . ?
N2 C7 C8 C9 179.0(3) . . . . ?
N2 C7 C12 O1 -0.5(4) . . . . ?
N2 C7 C12 C11 -179.3(3) . . . . ?
N1 C1 C6 N2 -2.2(5) . . . . ?
N1 C1 C2 C3 -1.4(6) . . . . ?
N1 C5 C4 C3 -0.2(6) . . . . ?
N3 C13 C5 N1 4.1(4) . . . . ?
N3 C13 C5 C4 -176.1(3) . . . . ?
N3 C14 C19 O2 1.2(4) . . . . ?
N3 C14 C19 C18 -178.7(3) . . . . ?
N3 C14 C15 C16 178.7(3) . . . . ?
N6 C33 C34 C35 -178.3(4) . . . . ?
N6 C32 C20 N4 3.4(5) . . . . ?
N6 C32 C20 C21 -174.6(4) . . . . ?
N4 C24 C23 C22 -0.7(7) . . . . ?
N4 C20 C21 C22 -0.9(7) . . . . ?
C13 N3 C14 C19 -176.4(3) . . . . ?
C13 N3 C14 C15 4.8(5) . . . . ?
C13 C5 C4 C3 -180.0(3) . . . . ?
C14 N3 C13 C5 -180.0(3) . . . . ?
C7 N2 C6 C1 -179.7(3) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C7 C12 C11 C10 0.3(5) . . . . ?
C1 N1 C5 C13 179.5(3) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C6 N2 C7 C8 -2.0(5) . . . . ?
C6 N2 C7 C12 177.2(3) . . . . ?
C6 C1 C2 C3 -179.9(3) . . . . ?
C8 C7 C12 O1 178.7(3) . . . . ?
C8 C7 C12 C11 -0.1(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C19 C18 C17 C16 -0.3(5) . . . . ?
C19 C14 C15 C16 0.1(5) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
C12 C11 C10 C9 -0.3(6) . . . . ?
C15 C14 C19 O2 -180.0(3) . . . . ?
C15 C14 C19 C18 0.1(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C26 N5 C25 C24 177.8(3) . . . . ?
C26 C31 C30 C29 -2.5(6) . . . . ?
C26 C27 C28 C29 0.3(6) . . . . ?
C38 C33 C34 C35 -0.4(6) . . . . ?
C38 C37 C36 C35 0.7(6) . . . . ?
C33 N6 C32 C20 176.5(3) . . . . ?
C33 C38 C37 C36 -1.1(6) . . . . ?
C33 C34 C35 C36 0.0(6) . . . . ?
C31 C26 C27 C28 -2.5(6) . . . . ?
C31 C30 C29 C28 0.4(7) . . . . ?
C17 C18 C19 O2 -179.9(3) . . . . ?
C17 C18 C19 C14 0.0(5) . . . . ?
C17 C16 C15 C14 -0.3(5) . . . . ?
C34 C35 C36 C37 -0.1(6) . . . . ?
C2 C1 C6 N2 176.4(3) . . . . ?
C25 N5 C26 C31 -178.6(4) . . . . ?
C25 N5 C26 C27 -0.4(6) . . . . ?
C25 C24 C23 C22 177.4(4) . . . . ?
C5 N1 C1 C6 179.8(3) . . . . ?
C5 N1 C1 C2 1.1(5) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C32 N6 C33 C38 169.9(4) . . . . ?
C32 N6 C33 C34 -12.1(6) . . . . ?
C32 C20 C21 C22 177.0(4) . . . . ?
C37 C38 C33 N6 179.1(3) . . . . ?
C37 C38 C33 C34 1.0(5) . . . . ?
C24 N4 C20 C32 -177.1(4) . . . . ?
C24 N4 C20 C21 1.0(6) . . . . ?
C24 C23 C22 C21 0.7(7) . . . . ?
C27 C26 C31 O4 -175.5(3) . . . . ?
C27 C26 C31 C30 3.5(5) . . . . ?
C20 N4 C24 C25 -178.5(3) . . . . ?
C20 N4 C24 C23 -0.1(6) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
C30 C29 C28 C27 0.7(7) . . . . ?
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 0.500 0.000 290.1 70.3 ?
