#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:01:30 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303717 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/96/7719628.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_7719628
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 Er N6 O8, Cl, C H Cl3, C H4 O'
_chemical_formula_sum            'C44 H47 Cl6 Co2 Er N6 O9'
_chemical_formula_weight         1301.69
_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   mixed
_audit_creation_date             2024-11-21
_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                92.1552(18)
_cell_angle_beta                 105.4675(15)
_cell_angle_gamma                109.8515(16)
_cell_formula_units_Z            2
_cell_length_a                   12.8167(4)
_cell_length_b                   14.6711(5)
_cell_length_c                   16.2516(6)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.45
_cell_volume                     2742.35(17)
_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    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0285
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            39107
_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         26.112
_diffrn_reflns_theta_min         1.491
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.4626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/2 (Bruker,2014/2) was used for absorption correction.
wR2(int) was 0.0996 before and 0.0423 after correction.
The Ratio of minimum to maximum transmission is 0.6207.
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    1.576
_exptl_crystal_description       needle
_exptl_crystal_F_000             1298
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.643
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         10876
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0278
_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)+(0.0356P)²+3.2066P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9827
_reflns_number_total             10876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02024g2.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
'Adding full bibliography for 7719627--7719631.cif.'
_cod_database_code               7719628
_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. Restrained distances
 O6-H6A
 0.85 with sigma of 0.01
 C45-H6A
 1.868822 with sigma of 0.02
 Co2-H6A
 2.698725 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C40(H40)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C4(H4), C2(H2), C13(H13), C16(H16), C11(H11), C17(H17),
 C25(H25), C15(H15), C33(H33), C27(H27), C21(H21), C46(H46), C9(H9), C30(H30),
 C28(H28), C23(H23), C29(H29), C8(H8A), C22(H22), C36(H36), C35(H35), C3(H3),
 C10(H10), C34(H34)
3.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C68(H68A,H68B,H68C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C), C45(H45A,H45B,H45C)
3.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O8(H8), O7(H7), 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
Er1 Er 0.29883(2) 0.19940(2) 0.24032(2) 0.02294(5) Uani 1 1 d . . . . .
Co1 Co 0.46511(3) 0.27858(3) 0.09106(2) 0.02246(9) Uani 1 1 d . . . . .
Co2 Co 0.17059(3) 0.23091(3) 0.38186(2) 0.02545(9) Uani 1 1 d D . . . .
Cl2 Cl 0.13210(6) 0.06867(5) 0.29464(5) 0.03070(16) Uani 1 1 d . . . . .
Cl1 Cl 0.27953(7) 0.27927(6) -0.00795(5) 0.03356(17) Uani 1 1 d . . . . .
O2 O 0.37094(17) 0.15273(14) 0.13972(12) 0.0242(4) Uani 1 1 d . . . . .
O1 O 0.41921(17) 0.33112(14) 0.20602(13) 0.0253(4) Uani 1 1 d . . . . .
O5 O 0.62370(18) 0.27318(16) 0.18194(14) 0.0316(5) Uani 1 1 d . . . . .
H5 H 0.614585 0.216857 0.191211 0.047 Uiso 1 1 calc R U . . .
O4 O 0.35255(18) 0.26093(15) 0.38200(13) 0.0293(4) Uani 1 1 d . . . . .
C1 C 0.5706(3) 0.2612(2) -0.05544(19) 0.0294(6) Uani 1 1 d . . . . .
O8 O 0.40516(19) 0.10238(16) 0.30122(14) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.449132 0.097148 0.274346 0.047 Uiso 1 1 calc R U . . .
C12 C 0.4562(2) 0.4278(2) 0.22694(19) 0.0248(6) Uani 1 1 d . . . . .
O7 O 0.15190(18) 0.15534(18) 0.10901(14) 0.0359(5) Uani 1 1 d . . . . .
H7 H 0.177476 0.181291 0.071105 0.054 Uiso 1 1 calc R U . . .
N4 N 0.0422(2) 0.16597(19) 0.44668(16) 0.0321(6) Uani 1 1 d . . . . .
N3 N 0.4486(2) 0.14930(18) 0.00694(15) 0.0257(5) Uani 1 1 d . . . . .
N6 N 0.2580(2) 0.18813(18) 0.50181(16) 0.0297(5) Uani 1 1 d . . . . .
N1 N 0.5647(2) 0.32589(18) 0.00121(16) 0.0269(5) Uani 1 1 d . . . . .
N5 N 0.0033(2) 0.24097(19) 0.30803(16) 0.0282(5) Uani 1 1 d . . . . .
C26 C 0.0049(3) 0.2894(2) 0.23545(19) 0.0275(6) Uani 1 1 d . . . . .
C6 C 0.6103(3) 0.4831(2) 0.0703(2) 0.0297(6) Uani 1 1 d . . . . .
H6 H 0.645568 0.550897 0.077972 0.036 Uiso 1 1 calc R U . . .
N2 N 0.5455(2) 0.43906(17) 0.11640(16) 0.0254(5) Uani 1 1 d . . . . .
O3 O 0.19460(17) 0.28823(15) 0.26526(13) 0.0283(4) Uani 1 1 d . . . . .
C14 C 0.3764(2) 0.0593(2) 0.02085(19) 0.0257(6) Uani 1 1 d . . . . .
O6 O 0.2135(2) 0.37453(18) 0.44555(18) 0.0508(7) Uani 1 1 d D . . . .
H6A H 0.170(2) 0.4080(17) 0.430(2) 0.076 Uiso 1 1 d D U . . .
C7 C 0.5244(2) 0.4888(2) 0.18127(19) 0.0255(6) Uani 1 1 d . . . . .
C18 C 0.2612(3) -0.0202(2) 0.1114(2) 0.0305(7) Uani 1 1 d . . . . .
H18 H 0.233072 -0.017622 0.158304 0.037 Uiso 1 1 calc R U . . .
C37 C 0.4218(3) 0.2448(2) 0.4516(2) 0.0299(6) Uani 1 1 d . . . . .
C5 C 0.6252(3) 0.4212(2) 0.0060(2) 0.0293(6) Uani 1 1 d . . . . .
C4 C 0.6956(3) 0.4557(3) -0.0470(2) 0.0366(7) Uani 1 1 d . . . . .
H4 H 0.737366 0.522201 -0.043039 0.044 Uiso 1 1 calc R U . . .
C32 C 0.3759(3) 0.2035(2) 0.51728(19) 0.0295(6) Uani 1 1 d . . . . .
C2 C 0.6386(3) 0.2902(3) -0.1107(2) 0.0367(7) Uani 1 1 d . . . . .
H2 H 0.641463 0.244362 -0.150311 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4992(3) 0.1603(2) -0.05209(19) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.491082 0.107792 -0.090274 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3368(2) 0.0662(2) 0.09266(18) 0.0234(6) Uani 1 1 d . . . . .
C16 C 0.2691(3) -0.1138(2) -0.0100(2) 0.0362(7) Uani 1 1 d . . . . .
H16 H 0.246588 -0.173855 -0.043561 0.043 Uiso 1 1 calc R U . . .
C11 C 0.4317(3) 0.4718(2) 0.2937(2) 0.0322(7) Uani 1 1 d . . . . .
H11 H 0.387019 0.433086 0.324999 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2289(3) -0.1079(2) 0.0607(2) 0.0339(7) Uani 1 1 d . . . . .
H17 H 0.179394 -0.164421 0.073973 0.041 Uiso 1 1 calc R U . . .
C25 C -0.0875(3) 0.1979(2) 0.3309(2) 0.0344(7) Uani 1 1 d . . . . .
H25 H -0.161228 0.193120 0.298127 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0750(3) 0.1363(2) 0.5230(2) 0.0357(7) Uani 1 1 d . . . . .
C15 C 0.3420(3) -0.0307(2) -0.0302(2) 0.0324(7) Uani 1 1 d . . . . .
H15 H 0.368396 -0.034368 -0.077801 0.039 Uiso 1 1 calc R U . . .
C33 C 0.4459(3) 0.1793(2) 0.5887(2) 0.0366(7) Uani 1 1 d . . . . .
H33 H 0.414476 0.149934 0.630751 0.044 Uiso 1 1 calc R U . . .
C27 C -0.0852(3) 0.3147(2) 0.1851(2) 0.0325(7) Uani 1 1 d . . . . .
H27 H -0.155435 0.297674 0.197777 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0055(3) 0.0949(3) 0.5677(2) 0.0460(9) Uani 1 1 d . . . . .
H21 H 0.017892 0.075599 0.621238 0.055 Uiso 1 1 calc R U . . .
C46 C 0.1979(3) 0.1497(2) 0.5520(2) 0.0364(7) Uani 1 1 d . . . . .
H46 H 0.230860 0.131459 0.603837 0.044 Uiso 1 1 calc R U . . .
C9 C 0.5415(3) 0.6321(2) 0.2678(2) 0.0372(7) Uani 1 1 d . . . . .
H9 H 0.569707 0.699812 0.281769 0.045 Uiso 1 1 calc R U . . .
C30 C 0.1244(3) 0.3642(2) 0.1469(2) 0.0338(7) Uani 1 1 d . . . . .
H30 H 0.193917 0.380963 0.133173 0.041 Uiso 1 1 calc R U . . .
C28 C -0.0699(3) 0.3647(2) 0.1168(2) 0.0372(8) Uani 1 1 d . . . . .
H28 H -0.129374 0.382227 0.083372 0.045 Uiso 1 1 calc R U . . .
C24 C -0.0680(3) 0.1567(3) 0.4117(2) 0.0363(7) Uani 1 1 d . . . . .
C23 C -0.1533(3) 0.1143(3) 0.4515(2) 0.0463(9) Uani 1 1 d . . . . .
H23 H -0.230321 0.106980 0.425846 0.056 Uiso 1 1 calc R U . . .
C29 C 0.0350(3) 0.3890(2) 0.0979(2) 0.0393(8) Uani 1 1 d . . . . .
H29 H 0.044967 0.422634 0.051500 0.047 Uiso 1 1 calc R U . . .
C8 C 0.5661(3) 0.5907(2) 0.2030(2) 0.0332(7) Uani 1 1 d . . . . .
H8A H 0.611287 0.630435 0.172520 0.040 Uiso 1 1 calc R U . . .
C38 C 0.6812(3) 0.3381(3) 0.2611(2) 0.0463(9) Uani 1 1 d . . . . .
H38A H 0.725269 0.401290 0.250091 0.069 Uiso 1 1 calc R U . . .
H38B H 0.732429 0.312695 0.299304 0.069 Uiso 1 1 calc R U . . .
H38C H 0.624549 0.344083 0.287375 0.069 Uiso 1 1 calc R U . . .
C22 C -0.1199(4) 0.0834(3) 0.5303(3) 0.0507(10) Uani 1 1 d . . . . .
H22 H -0.174944 0.054821 0.558317 0.061 Uiso 1 1 calc R U . . .
C36 C 0.5405(3) 0.2660(3) 0.4628(2) 0.0393(8) Uani 1 1 d . . . . .
H36 H 0.573769 0.296191 0.421930 0.047 Uiso 1 1 calc R U . . .
C31 C 0.1112(2) 0.3141(2) 0.21673(19) 0.0266(6) Uani 1 1 d . . . . .
C35 C 0.6079(3) 0.2428(3) 0.5333(3) 0.0487(9) Uani 1 1 d . . . . .
H35 H 0.686126 0.256564 0.539033 0.058 Uiso 1 1 calc R U . . .
C68 C 0.0278(3) 0.1165(3) 0.0787(3) 0.0509(10) Uani 1 1 d . . . . .
H68A H 0.002411 0.069619 0.027956 0.076 Uiso 1 1 calc R U . . .
H68B H -0.000341 0.168641 0.065167 0.076 Uiso 1 1 calc R U . . .
H68C H -0.002148 0.085063 0.122725 0.076 Uiso 1 1 calc R U . . .
C3 C 0.7015(3) 0.3885(3) -0.1054(2) 0.0404(8) Uani 1 1 d . . . . .
H3 H 0.747974 0.409440 -0.141272 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3950(3) 0.0317(3) 0.3604(2) 0.0433(8) Uani 1 1 d . . . . .
H39A H 0.339969 -0.030772 0.330221 0.065 Uiso 1 1 calc R U . . .
H39B H 0.368953 0.052314 0.405476 0.065 Uiso 1 1 calc R U . . .
H39C H 0.469314 0.026525 0.385011 0.065 Uiso 1 1 calc R U . . .
C10 C 0.4736(3) 0.5726(2) 0.3132(2) 0.0369(7) Uani 1 1 d . . . . .
H10 H 0.456309 0.601182 0.357393 0.044 Uiso 1 1 calc R U . . .
C34 C 0.5616(3) 0.1992(3) 0.5962(2) 0.0453(9) Uani 1 1 d . . . . .
H34 H 0.608397 0.183426 0.643475 0.054 Uiso 1 1 calc R U . . .
Cl6 Cl 0.60241(7) 0.07475(7) 0.24540(6) 0.0424(2) Uani 1 1 d . . . . .
Cl4 Cl -0.04918(19) 0.18063(14) -0.22264(14) 0.1365(9) Uani 1 1 d . . . . .
Cl3 Cl 0.12721(17) 0.33524(18) -0.25670(17) 0.1560(10) Uani 1 1 d . . . . .
Cl5 Cl 0.0162(4) 0.3718(2) -0.13692(15) 0.227(2) Uani 1 1 d . . . . .
O9 O -0.2996(4) -0.0941(3) 0.2581(2) 0.0945(14) Uani 1 1 d . . . . .
H9A H -0.318832 -0.046124 0.255732 0.142 Uiso 1 1 calc R U . . .
C41 C -0.2180(5) -0.0846(5) 0.2117(3) 0.0767(15) Uani 1 1 d . . . . .
H41A H -0.248357 -0.070855 0.154887 0.115 Uiso 1 1 calc R U . . .
H41B H -0.203684 -0.144492 0.207628 0.115 Uiso 1 1 calc R U . . .
H41C H -0.146580 -0.031993 0.241336 0.115 Uiso 1 1 calc R U . . .
C40 C 0.0605(5) 0.2890(4) -0.1781(3) 0.0805(16) Uani 1 1 d . . . . .
H40 H 0.118023 0.276589 -0.131162 0.097 Uiso 1 1 calc R U . . .
C45 C 0.3133(5) 0.4318(4) 0.5082(4) 0.102(2) Uani 1 1 d D . . . .
H45A H 0.329596 0.499416 0.500956 0.152 Uiso 1 1 calc R U . . .
H45B H 0.376943 0.413775 0.503247 0.152 Uiso 1 1 calc R U . . .
H45C H 0.303123 0.422338 0.564054 0.152 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'
Er Er -0.2586 4.9576 '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 Er1 Co2 49.399(17) . . ?
O2 Er1 Co2 171.17(5) . . ?
O2 Er1 Cl2 121.78(5) . . ?
O2 Er1 O4 141.25(7) . . ?
O2 Er1 O8 71.85(7) . . ?
O2 Er1 O7 72.79(7) . . ?
O1 Er1 Co2 118.27(5) . . ?
O1 Er1 Cl2 166.68(5) . . ?
O1 Er1 O2 70.53(7) . . ?
O1 Er1 O4 94.49(7) . . ?
O1 Er1 O8 108.39(7) . . ?
O1 Er1 O7 97.21(8) . . ?
O1 Er1 O3 89.34(7) . . ?
O4 Er1 Co2 42.78(5) . . ?
O4 Er1 Cl2 78.60(5) . . ?
O4 Er1 O8 80.14(7) . . ?
O4 Er1 O7 145.84(8) . . ?
O8 Er1 Co2 104.48(5) . . ?
O8 Er1 Cl2 81.85(5) . . ?
O7 Er1 Co2 104.17(6) . . ?
O7 Er1 Cl2 82.94(6) . . ?
O7 Er1 O8 125.37(8) . . ?
O3 Er1 Co2 41.09(5) . . ?
O3 Er1 Cl2 77.54(5) . . ?
O3 Er1 O2 143.33(7) . . ?
O3 Er1 O4 68.06(7) . . ?
O3 Er1 O8 144.79(7) . . ?
O3 Er1 O7 80.08(8) . . ?
O2 Co1 Cl1 90.39(6) . . ?
O2 Co1 O1 71.63(7) . . ?
O2 Co1 O5 86.91(8) . . ?
O2 Co1 N3 73.68(8) . . ?
O2 Co1 N1 143.75(9) . . ?
O2 Co1 N2 143.37(8) . . ?
O1 Co1 Cl1 89.96(6) . . ?
O5 Co1 Cl1 177.18(6) . . ?
O5 Co1 O1 88.45(8) . . ?
O5 Co1 N3 90.82(8) . . ?
N3 Co1 Cl1 89.17(7) . . ?
N3 Co1 O1 145.29(8) . . ?
N1 Co1 Cl1 94.86(7) . . ?
N1 Co1 O1 144.00(8) . . ?
N1 Co1 O5 87.79(9) . . ?
N1 Co1 N3 70.57(9) . . ?
N1 Co1 N2 72.12(9) . . ?
N2 Co1 Cl1 93.61(7) . . ?
N2 Co1 O1 71.98(8) . . ?
N2 Co1 O5 88.10(9) . . ?
N2 Co1 N3 142.69(9) . . ?
Cl2 Co2 Er1 54.010(17) . . ?
O4 Co2 Er1 44.04(5) . . ?
O4 Co2 Cl2 83.28(6) . . ?
N4 Co2 Er1 147.57(7) . . ?
N4 Co2 Cl2 93.57(7) . . ?
N4 Co2 O4 144.95(9) . . ?
N4 Co2 N6 72.17(10) . . ?
N4 Co2 N5 71.25(10) . . ?
N6 Co2 Er1 106.26(7) . . ?
N6 Co2 Cl2 92.05(7) . . ?
N6 Co2 O4 73.07(9) . . ?
N6 Co2 N5 143.23(10) . . ?
N5 Co2 Er1 106.44(6) . . ?
N5 Co2 Cl2 93.74(7) . . ?
N5 Co2 O4 143.68(8) . . ?
O3 Co2 Er1 43.40(5) . . ?
O3 Co2 Cl2 83.06(6) . . ?
O3 Co2 O4 70.72(7) . . ?
O3 Co2 N4 143.76(9) . . ?
O3 Co2 N6 143.78(9) . . ?
O3 Co2 N5 72.99(8) . . ?
O6 Co2 Er1 119.73(8) . . ?
O6 Co2 Cl2 173.62(9) . . ?
O6 Co2 O4 92.41(10) . . ?
O6 Co2 N4 92.65(11) . . ?
O6 Co2 N6 91.19(10) . . ?
O6 Co2 N5 86.93(10) . . ?
O6 Co2 O3 91.09(10) . . ?
Co2 Cl2 Er1 76.59(2) . . ?
Co1 O2 Er1 109.95(8) . . ?
C19 O2 Er1 129.46(17) . . ?
C19 O2 Co1 117.27(17) . . ?
Er1 O1 Co1 106.63(8) . . ?
C12 O1 Er1 136.98(18) . . ?
C12 O1 Co1 115.66(17) . . ?
Co1 O5 H5 110.4 . . ?
C38 O5 Co1 121.7(2) . . ?
C38 O5 H5 109.5 . . ?
Co2 O4 Er1 93.18(8) . . ?
C37 O4 Er1 132.04(19) . . ?
C37 O4 Co2 116.27(18) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C13 112.7(3) . . ?
C2 C1 C13 125.7(3) . . ?
Er1 O8 H8 112.6 . . ?
C39 O8 Er1 136.0(2) . . ?
C39 O8 H8 109.5 . . ?
O1 C12 C7 119.0(3) . . ?
O1 C12 C11 122.7(3) . . ?
C11 C12 C7 118.2(3) . . ?
Er1 O7 H7 110.2 . . ?
C68 O7 Er1 138.3(2) . . ?
C68 O7 H7 109.5 . . ?
C20 N4 Co2 119.2(2) . . ?
C24 N4 Co2 120.4(2) . . ?
C24 N4 C20 120.3(3) . . ?
C14 N3 Co1 115.36(18) . . ?
C13 N3 Co1 120.1(2) . . ?
C13 N3 C14 124.5(3) . . ?
C32 N6 Co2 117.14(19) . . ?
C46 N6 Co2 118.4(2) . . ?
C46 N6 C32 124.4(3) . . ?
C1 N1 Co1 121.0(2) . . ?
C1 N1 C5 119.9(3) . . ?
C5 N1 Co1 119.0(2) . . ?
C26 N5 Co2 116.03(18) . . ?
C25 N5 Co2 118.7(2) . . ?
C25 N5 C26 125.1(3) . . ?
N5 C26 C31 112.9(3) . . ?
C27 C26 N5 126.4(3) . . ?
C27 C26 C31 120.7(3) . . ?
N2 C6 H6 121.7 . . ?
N2 C6 C5 116.5(3) . . ?
C5 C6 H6 121.7 . . ?
C6 N2 Co1 118.3(2) . . ?
C6 N2 C7 123.0(3) . . ?
C7 N2 Co1 118.68(18) . . ?
Co2 O3 Er1 95.51(7) . . ?
C31 O3 Er1 135.07(19) . . ?
C31 O3 Co2 117.67(17) . . ?
N3 C14 C19 113.4(2) . . ?
C15 C14 N3 125.8(3) . . ?
C15 C14 C19 120.8(3) . . ?
Co2 O6 H6A 121.7(14) . . ?
C45 O6 Co2 128.8(3) . . ?
C45 O6 H6A 109.2(14) . . ?
N2 C7 C12 114.5(2) . . ?
N2 C7 C8 125.3(3) . . ?
C8 C7 C12 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(3) . . ?
O4 C37 C32 119.6(3) . . ?
O4 C37 C36 122.5(3) . . ?
C36 C37 C32 117.9(3) . . ?
N1 C5 C6 113.9(3) . . ?
N1 C5 C4 121.7(3) . . ?
C4 C5 C6 124.4(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 C5 118.2(3) . . ?
C3 C4 H4 120.9 . . ?
N6 C32 C37 113.7(3) . . ?
N6 C32 C33 125.7(3) . . ?
C33 C32 C37 120.6(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C13 H13 122.3 . . ?
N3 C13 C1 115.5(3) . . ?
N3 C13 H13 122.3 . . ?
O2 C19 C14 119.4(2) . . ?
O2 C19 C18 122.6(3) . . ?
C14 C19 C18 118.0(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C18 C17 C16 121.1(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N5 C25 H25 122.1 . . ?
N5 C25 C24 115.8(3) . . ?
C24 C25 H25 122.1 . . ?
N4 C20 C21 121.0(3) . . ?
N4 C20 C46 113.8(3) . . ?
C21 C20 C46 125.2(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.0 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.8(3) . . ?
C28 C27 H27 120.1 . . ?
C20 C21 H21 120.8 . . ?
C22 C21 C20 118.5(3) . . ?
C22 C21 H21 120.8 . . ?
N6 C46 C20 116.3(3) . . ?
N6 C46 H46 121.9 . . ?
C20 C46 H46 121.9 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(3) . . ?
C29 C28 H28 120.2 . . ?
N4 C24 C25 113.2(3) . . ?
N4 C24 C23 121.9(3) . . ?
C23 C24 C25 124.8(3) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23 121.0 . . ?
C30 C29 C28 121.1(3) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 C7 120.8(3) . . ?
C9 C8 H8A 119.6 . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
O3 C31 C26 119.2(3) . . ?
O3 C31 C30 122.4(3) . . ?
C30 C31 C26 118.4(3) . . ?
C36 C35 H35 119.5 . . ?
C36 C35 C34 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
O7 C68 H68A 109.5 . . ?
O7 C68 H68B 109.5 . . ?
O7 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
O8 C39 H39A 109.5 . . ?
O8 C39 H39B 109.5 . . ?
O8 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C33 C34 C35 119.9(3) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C41 O9 H9A 109.5 . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Cl4 C40 Cl3 108.4(3) . . ?
Cl4 C40 H40 108.1 . . ?
Cl3 C40 H40 108.1 . . ?
Cl5 C40 Cl4 113.2(4) . . ?
Cl5 C40 Cl3 110.6(3) . . ?
Cl5 C40 H40 108.1 . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
O6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
Er1 Co2 3.2648(4) . ?
Er1 Cl2 2.7157(7) . ?
Er1 O2 2.2688(19) . ?
Er1 O1 2.2226(19) . ?
Er1 O4 2.273(2) . ?
Er1 O8 2.359(2) . ?
Er1 O7 2.333(2) . ?
Er1 O3 2.2536(19) . ?
Co1 Cl1 2.4946(8) . ?
Co1 O2 2.1439(19) . ?
Co1 O1 2.284(2) . ?
Co1 O5 2.199(2) . ?
Co1 N3 2.211(2) . ?
Co1 N1 2.171(2) . ?
Co1 N2 2.197(2) . ?
Co2 Cl2 2.5483(8) . ?
Co2 O4 2.221(2) . ?
Co2 N4 2.159(3) . ?
Co2 N6 2.203(3) . ?
Co2 N5 2.217(2) . ?
Co2 O3 2.156(2) . ?
Co2 O6 2.135(2) . ?
O2 C19 1.326(3) . ?
O1 C12 1.331(3) . ?
O5 H5 0.8200 . ?
O5 C38 1.426(4) . ?
O4 C37 1.324(4) . ?
C1 N1 1.332(4) . ?
C1 C2 1.393(4) . ?
C1 C13 1.464(4) . ?
O8 H8 0.8200 . ?
O8 C39 1.437(4) . ?
C12 C7 1.408(4) . ?
C12 C11 1.400(4) . ?
O7 H7 0.8200 . ?
O7 C68 1.430(4) . ?
N4 C20 1.338(4) . ?
N4 C24 1.331(4) . ?
N3 C14 1.399(4) . ?
N3 C13 1.280(4) . ?
N6 C32 1.400(4) . ?
N6 C46 1.285(4) . ?
N1 C5 1.336(4) . ?
N5 C26 1.401(4) . ?
N5 C25 1.281(4) . ?
C26 C27 1.397(4) . ?
C26 C31 1.405(4) . ?
C6 H6 0.9300 . ?
C6 N2 1.293(4) . ?
C6 C5 1.451(4) . ?
N2 C7 1.395(4) . ?
O3 C31 1.325(3) . ?
C14 C19 1.404(4) . ?
C14 C15 1.397(4) . ?
O6 H6A 0.857(9) . ?
O6 C45 1.375(5) . ?
C7 C8 1.400(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.411(4) . ?
C18 C17 1.373(4) . ?
C37 C32 1.412(4) . ?
C37 C36 1.404(4) . ?
C5 C4 1.397(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.376(5) . ?
C32 C33 1.404(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C13 H13 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.390(5) . ?
C16 C15 1.374(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.383(4) . ?
C17 H17 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.464(5) . ?
C20 C21 1.402(5) . ?
C20 C46 1.459(5) . ?
C15 H15 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.380(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.375(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(6) . ?
C46 H46 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.356(5) . ?
C9 C10 1.392(5) . ?
C30 H30 0.9300 . ?
C30 C29 1.378(5) . ?
C30 C31 1.393(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C24 C23 1.395(5) . ?
C23 H23 0.9300 . ?
C23 C22 1.382(5) . ?
C29 H29 0.9300 . ?
C8 H8A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C22 H22 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.369(5) . ?
C35 H35 0.9300 . ?
C35 C34 1.388(6) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C3 H3 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C10 H10 0.9300 . ?
C34 H34 0.9300 . ?
Cl4 C40 1.698(5) . ?
Cl3 C40 1.754(6) . ?
Cl5 C40 1.690(6) . ?
O9 H9A 0.8200 . ?
O9 C41 1.418(6) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 H40 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
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
Er1 O2 C19 C14 165.64(19) . . . . ?
Er1 O2 C19 C18 -14.1(4) . . . . ?
Er1 O1 C12 C7 -172.01(19) . . . . ?
Er1 O1 C12 C11 9.0(4) . . . . ?
Er1 O4 C37 C32 -117.2(3) . . . . ?
Er1 O4 C37 C36 62.0(4) . . . . ?
Er1 O3 C31 C26 123.0(3) . . . . ?
Er1 O3 C31 C30 -56.3(4) . . . . ?
Co1 O2 C19 C14 8.5(3) . . . . ?
Co1 O2 C19 C18 -171.2(2) . . . . ?
Co1 O1 C12 C7 -3.4(3) . . . . ?
Co1 O1 C12 C11 177.6(2) . . . . ?
Co1 N3 C14 C19 -6.5(3) . . . . ?
Co1 N3 C14 C15 172.2(2) . . . . ?
Co1 N3 C13 C1 3.1(4) . . . . ?
Co1 N1 C5 C6 -3.3(3) . . . . ?
Co1 N1 C5 C4 176.7(2) . . . . ?
Co1 N2 C7 C12 2.9(3) . . . . ?
Co1 N2 C7 C8 -177.8(2) . . . . ?
Co2 O4 C37 C32 4.7(3) . . . . ?
Co2 O4 C37 C36 -176.1(2) . . . . ?
Co2 N4 C20 C21 179.2(3) . . . . ?
Co2 N4 C20 C46 -1.9(4) . . . . ?
Co2 N4 C24 C25 -2.5(4) . . . . ?
Co2 N4 C24 C23 179.4(3) . . . . ?
Co2 N6 C32 C37 -0.3(3) . . . . ?
Co2 N6 C32 C33 -178.6(2) . . . . ?
Co2 N6 C46 C20 1.2(4) . . . . ?
Co2 N5 C26 C27 -172.1(3) . . . . ?
Co2 N5 C26 C31 6.7(3) . . . . ?
Co2 N5 C25 C24 7.9(4) . . . . ?
Co2 O3 C31 C26 -9.7(4) . . . . ?
Co2 O3 C31 C30 170.9(2) . . . . ?
O1 C12 C7 N2 0.5(4) . . . . ?
O1 C12 C7 C8 -178.9(3) . . . . ?
O1 C12 C11 C10 179.2(3) . . . . ?
O4 C37 C32 N6 -3.0(4) . . . . ?
O4 C37 C32 C33 175.4(3) . . . . ?
O4 C37 C36 C35 -176.0(3) . . . . ?
C1 N1 C5 C6 179.9(3) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C12 C7 C8 C9 -0.2(5) . . . . ?
C12 C11 C10 C9 -0.5(5) . . . . ?
N4 C20 C21 C22 1.3(6) . . . . ?
N4 C20 C46 N6 0.5(5) . . . . ?
N4 C24 C23 C22 1.4(6) . . . . ?
N3 C14 C19 O2 -1.1(4) . . . . ?
N3 C14 C19 C18 178.6(2) . . . . ?
N3 C14 C15 C16 -179.0(3) . . . . ?
N6 C32 C33 C34 -179.5(3) . . . . ?
N1 C1 C2 C3 0.5(5) . . . . ?
N1 C1 C13 N3 -4.0(4) . . . . ?
N1 C5 C4 C3 0.1(5) . . . . ?
N5 C26 C27 C28 178.2(3) . . . . ?
N5 C26 C31 O3 1.8(4) . . . . ?
N5 C26 C31 C30 -178.8(3) . . . . ?
N5 C25 C24 N4 -3.6(5) . . . . ?
N5 C25 C24 C23 174.4(3) . . . . ?
C26 N5 C25 C24 -176.7(3) . . . . ?
C26 C27 C28 C29 0.6(5) . . . . ?
C6 N2 C7 C12 -177.1(3) . . . . ?
C6 N2 C7 C8 2.2(5) . . . . ?
C6 C5 C4 C3 -179.9(3) . . . . ?
N2 C6 C5 N1 2.6(4) . . . . ?
N2 C6 C5 C4 -177.4(3) . . . . ?
N2 C7 C8 C9 -179.5(3) . . . . ?
C14 N3 C13 C1 179.8(3) . . . . ?
C7 C12 C11 C10 0.2(5) . . . . ?
C37 C32 C33 C34 2.3(5) . . . . ?
C37 C36 C35 C34 -1.0(6) . . . . ?
C5 C6 N2 Co1 -0.8(4) . . . . ?
C5 C6 N2 C7 179.2(3) . . . . ?
C5 C4 C3 C2 0.3(5) . . . . ?
C32 N6 C46 C20 -177.7(3) . . . . ?
C32 C37 C36 C35 3.2(5) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C2 C1 N1 Co1 -176.9(2) . . . . ?
C2 C1 N1 C5 -0.2(4) . . . . ?
C2 C1 C13 N3 176.2(3) . . . . ?
C13 C1 N1 Co1 3.2(3) . . . . ?
C13 C1 N1 C5 -180.0(3) . . . . ?
C13 C1 C2 C3 -179.7(3) . . . . ?
C13 N3 C14 C19 176.6(3) . . . . ?
C13 N3 C14 C15 -4.6(5) . . . . ?
C19 C14 C15 C16 -0.4(4) . . . . ?
C19 C18 C17 C16 -0.4(5) . . . . ?
C11 C12 C7 N2 179.5(3) . . . . ?
C11 C12 C7 C8 0.1(4) . . . . ?
C17 C18 C19 O2 -179.8(3) . . . . ?
C17 C18 C19 C14 0.5(4) . . . . ?
C17 C16 C15 C14 0.6(5) . . . . ?
C25 N5 C26 C27 12.4(5) . . . . ?
C25 N5 C26 C31 -168.8(3) . . . . ?
C25 C24 C23 C22 -176.5(4) . . . . ?
C20 N4 C24 C25 176.6(3) . . . . ?
C20 N4 C24 C23 -1.5(5) . . . . ?
C20 C21 C22 C23 -1.4(6) . . . . ?
C15 C14 C19 O2 -179.9(3) . . . . ?
C15 C14 C19 C18 -0.2(4) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C27 C26 C31 O3 -179.4(3) . . . . ?
C27 C26 C31 C30 0.0(5) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C21 C20 C46 N6 179.3(3) . . . . ?
C46 N6 C32 C37 178.6(3) . . . . ?
C46 N6 C32 C33 0.3(5) . . . . ?
C46 C20 C21 C22 -177.4(4) . . . . ?
C24 N4 C20 C21 0.1(5) . . . . ?
C24 N4 C20 C46 178.9(3) . . . . ?
C24 C23 C22 C21 0.1(6) . . . . ?
C29 C30 C31 C26 0.3(5) . . . . ?
C29 C30 C31 O3 179.6(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C36 C37 C32 N6 177.8(3) . . . . ?
C36 C37 C32 C33 -3.8(4) . . . . ?
C36 C35 C34 C33 -0.5(6) . . . . ?
C31 C26 C27 C28 -0.4(5) . . . . ?
C31 C30 C29 C28 -0.1(5) . . . . ?
C10 C9 C8 C7 -0.1(5) . . . . ?
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 0.078 0.093 0.914 7.3 0.0 ?
2 0.000 0.500 0.500 290.6 59.4 ?
3 -0.078 0.907 0.086 7.3 0.0 ?
