#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:52:22 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707829.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_7707829
loop_
_publ_author_name
'Zivkovic, Kristina'
'Baldauf, Lilia M.'
'Cryder, Jessica L.'
'Villaseñor, Alexa'
'Reyes, Valeria'
'Bernier, Lauren E.'
'Thomas, Theresa J.'
'O'Toole, Maxwell'
'Fulton, Kayleen'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Daley, Christopher J. A.'
_publ_section_title
;
 Chiral tridentate bis(oxazol-2-ylimino) isoindoline-based pincer ligands:
 isolation and characterization via deligation from in situ
 prepared Cd-ligand complexes.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10041
_journal_page_last               10049
_journal_paper_doi               10.1039/d0dt02531c
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C52 H40 Cd N10 O4'
_chemical_formula_sum            'C52 H40 Cd N10 O4'
_chemical_formula_weight         981.34
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23k4f8
_audit_creation_date             2019-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-10 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   19.2930(15)
_cell_length_b                   19.293
_cell_length_c                   11.7970(9)
_cell_measurement_reflns_used    8724
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.36
_cell_measurement_theta_min      2.44
_cell_volume                     3802.8(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            32525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         1.219
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  0.9716
_exptl_absorpt_correction_T_min  0.8567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details
;
 Flack x determined using 1681 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0861P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1206
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4133
_reflns_number_total             4678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02531c2.cif
_cod_data_source_block           daley04_0m
_cod_depositor_comments
'Adding full bibliography for 7707825--7707829.cif.'
_cod_original_cell_volume        3802.8(7)
_cod_database_code               7707829
_shelx_shelxl_version_number     2016/6
_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   0.972
_shelx_estimated_absorpt_t_min   0.857
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.699(2)
 0.301(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C1-C15B
 1.54 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C15B) = Uanis(C20B)
5. Others
 Sof(H1B)=Sof(C15B)=Sof(C16B)=Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=
 Sof(H18B)=Sof(C19B)=Sof(H19B)=Sof(C20B)=Sof(H20B)=1-FVAR(1)
 Sof(H1A)=Sof(C15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=
 Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C1(H1A), C1(H1B), C14(H14)
6.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C13(H13A,H13B)
6.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C16B(H16B), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26)
6.d Fitted hexagon refined as free rotating group:
 C15(C16,C17,C18,C19,C20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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
C1 C 0.4030(7) 0.8868(7) 0.6623(9) 0.067(3) Uani 1 1 d D . . . .
H1A H 0.448933 0.907214 0.608141 0.081 Uiso 0.63(2) 1 calc R . . A 1
H1B H 0.451823 0.898435 0.617961 0.081 Uiso 0.37(2) 1 calc R . . A 2
C2 C 0.3492(7) 0.7957(7) 0.6545(8) 0.063(3) Uani 1 1 d . . . . .
H2A H 0.297499 0.781505 0.618162 0.075 Uiso 1 1 calc R . . . .
H2B H 0.375536 0.771830 0.609968 0.075 Uiso 1 1 calc R . . . .
C3 C 0.3892(5) 0.8330(6) 0.8334(7) 0.0451(18) Uani 1 1 d . . . . .
C4 C 0.4424(5) 0.8589(5) 1.0178(6) 0.0394(18) Uani 1 1 d . . . . .
C5 C 0.4341(6) 0.8369(5) 1.1387(7) 0.039(2) Uani 1 1 d . . . . .
C6 C 0.3706(6) 0.7774(6) 1.2008(7) 0.048(2) Uani 1 1 d . . . . .
H6 H 0.321828 0.740107 1.165093 0.058 Uiso 1 1 calc R . . . .
C7 C 0.3814(6) 0.7750(6) 1.3152(8) 0.052(2) Uani 1 1 d . . . . .
H7 H 0.339387 0.734616 1.359343 0.063 Uiso 1 1 calc R . . . .
C8 C 0.4503(8) 0.8285(6) 1.3672(7) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.454709 0.825461 1.447004 0.074 Uiso 1 1 calc R . . . .
C9 C 0.5156(6) 0.8885(5) 1.3065(7) 0.047(2) Uani 1 1 d . . . . .
H9 H 0.564599 0.924792 1.342450 0.057 Uiso 1 1 calc R . . . .
C10 C 0.5038(5) 0.8912(5) 1.1906(6) 0.0378(16) Uani 1 1 d . . . . .
C11 C 0.5539(5) 0.9474(5) 1.1003(6) 0.0380(19) Uani 1 1 d . . . . .
C12 C 0.6728(5) 1.0650(7) 1.0503(7) 0.049(2) Uani 1 1 d . . . . .
C13 C 0.7837(7) 1.1850(7) 1.0152(10) 0.069(3) Uani 1 1 d . . . . .
H13A H 0.837594 1.190819 1.009959 0.083 Uiso 1 1 calc R . . . .
H13B H 0.789516 1.238154 1.029944 0.083 Uiso 1 1 calc R . . . .
C14 C 0.7364(6) 1.1486(6) 0.9082(8) 0.055(2) Uani 1 1 d . . . . .
H14 H 0.712116 1.181823 0.885687 0.066 Uiso 1 1 calc R . . . .
C15 C 0.3509(10) 0.9267(9) 0.6423(12) 0.078(11) Uani 0.63(2) 1 d . . . A 1
C16 C 0.2870(12) 0.9115(12) 0.7126(12) 0.126(14) Uani 0.63(2) 1 d G . . A 1
H16 H 0.274782 0.876977 0.776044 0.152 Uiso 0.63(2) 1 calc R . . A 1
C17 C 0.2409(11) 0.9469(13) 0.6902(13) 0.121(11) Uani 0.63(2) 1 d G . . A 1
H17 H 0.197285 0.936578 0.738273 0.146 Uiso 0.63(2) 1 calc R . . A 1
C18 C 0.2588(12) 0.9975(11) 0.5974(15) 0.090(8) Uani 0.63(2) 1 d G . . A 1
H18 H 0.227324 1.021714 0.582115 0.108 Uiso 0.63(2) 1 calc R . . A 1
C19 C 0.3227(12) 1.0127(9) 0.5271(13) 0.092(17) Uani 0.63(2) 1 d G . . A 1
H19 H 0.334860 1.047248 0.463726 0.111 Uiso 0.63(2) 1 calc R . . A 1
C20 C 0.3687(9) 0.9773(8) 0.5496(12) 0.061(6) Uani 0.63(2) 1 d G . . A 1
H20 H 0.412358 0.987647 0.501495 0.073 Uiso 0.63(2) 1 calc R . . A 1
C15B C 0.3739(16) 0.9402(15) 0.608(3) 0.047(6) Uani 0.37(2) 1 d D . . A 2
C16B C 0.330(3) 0.9498(19) 0.669(4) 0.079(16) Uani 0.37(2) 1 d . . . A 2
H16B H 0.320740 0.930771 0.744925 0.094 Uiso 0.37(2) 1 calc R . . A 2
C17B C 0.295(2) 0.987(2) 0.628(2) 0.064(10) Uani 0.37(2) 1 d . . . A 2
H17B H 0.256152 0.991281 0.673408 0.077 Uiso 0.37(2) 1 calc R . . A 2
C18B C 0.311(3) 1.019(2) 0.526(2) 0.036(10) Uani 0.37(2) 1 d . . . A 2
H18B H 0.284137 1.044979 0.494350 0.044 Uiso 0.37(2) 1 calc R . . A 2
C19B C 0.3716(16) 1.0120(12) 0.465(2) 0.043(8) Uani 0.37(2) 1 d . . . A 2
H19B H 0.389505 1.038406 0.393796 0.051 Uiso 0.37(2) 1 calc R . . A 2
C20B C 0.4052(16) 0.9675(15) 0.507(2) 0.047(6) Uani 0.37(2) 1 d . . . A 2
H20B H 0.443585 0.958463 0.469038 0.057 Uiso 0.37(2) 1 calc R . . A 2
C21 C 0.7801(5) 1.1436(6) 0.8076(8) 0.057(3) Uani 1 1 d . . . . .
C22 C 0.8184(7) 1.1005(7) 0.8156(12) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.814863 1.073389 0.884488 0.090 Uiso 1 1 calc R . . . .
C23 C 0.8625(8) 1.0948(9) 0.7263(13) 0.092(4) Uani 1 1 d . . . . .
H23 H 0.887565 1.063195 0.731340 0.110 Uiso 1 1 calc R . . . .
C24 C 0.8677(10) 1.1384(9) 0.6284(12) 0.101(6) Uani 1 1 d . . . . .
H24 H 0.897531 1.135885 0.565952 0.121 Uiso 1 1 calc R . . . .
C25 C 0.8324(8) 1.1843(10) 0.6176(11) 0.085(4) Uani 1 1 d . . . . .
H25 H 0.840193 1.216174 0.552302 0.102 Uiso 1 1 calc R . . . .
C26 C 0.7848(7) 1.1818(9) 0.7069(9) 0.076(4) Uani 1 1 d . . . . .
H26 H 0.754081 1.207537 0.698460 0.091 Uiso 1 1 calc R . . . .
Cd1 Cd 0.55657(5) 1.000000 0.833333 0.0444(2) Uani 1 2 d S T P . .
N1 N 0.4303(5) 0.9008(5) 0.7813(6) 0.0529(19) Uani 1 1 d . . . . .
N2 N 0.3857(5) 0.8142(5) 0.9472(6) 0.0446(18) Uani 1 1 d . . . . .
N3 N 0.5157(4) 0.9264(4) 0.9996(6) 0.0376(13) Uani 1 1 d . . . . .
N4 N 0.6249(5) 1.0083(5) 1.1263(5) 0.0444(18) Uani 1 1 d . . . . .
N5 N 0.6697(5) 1.0692(5) 0.9429(6) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.3369(4) 0.7673(4) 0.7714(5) 0.0546(17) Uani 1 1 d . . . . .
O2 O 0.7364(4) 1.1282(5) 1.1035(5) 0.067(2) Uani 1 1 d . . . . .
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'
Cd Cd -0.8075 1.2024 '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
C2 C1 C15 108.8(10) . . ?
C2 C1 C15B 118.5(13) . . ?
N1 C1 C2 104.0(8) . . ?
N1 C1 C15 108.2(10) . . ?
N1 C1 C15B 119.4(15) . . ?
O1 C2 C1 105.2(8) . . ?
N1 C3 N2 130.6(8) . . ?
N1 C3 O1 118.5(7) . . ?
O1 C3 N2 110.9(8) . . ?
N2 C4 C5 119.7(8) . . ?
N2 C4 N3 130.7(7) . . ?
N3 C4 C5 109.6(7) . . ?
C6 C5 C4 132.0(9) . . ?
C10 C5 C4 106.8(8) . . ?
C10 C5 C6 121.1(7) . . ?
C7 C6 C5 117.3(9) . . ?
C8 C7 C6 121.8(9) . . ?
C7 C8 C9 122.0(8) . . ?
C10 C9 C8 115.8(9) . . ?
C5 C10 C9 121.9(8) . . ?
C5 C10 C11 105.7(6) . . ?
C9 C10 C11 132.4(8) . . ?
N3 C11 C10 110.8(7) . . ?
N4 C11 C10 119.4(7) . . ?
N4 C11 N3 129.8(7) . . ?
N4 C12 O2 111.0(7) . . ?
N5 C12 N4 132.4(10) . . ?
N5 C12 O2 116.5(9) . . ?
O2 C13 C14 104.1(8) . . ?
C21 C14 C13 117.8(9) . . ?
N5 C14 C13 105.1(8) . . ?
N5 C14 C21 112.3(8) . . ?
C16 C15 C1 121.9(9) . . ?
C16 C15 C20 120.0 . . ?
C20 C15 C1 118.1(9) . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C19 C20 C15 120.0 . . ?
C16B C15B C1 112(2) . . ?
C16B C15B C20B 135(2) . . ?
C20B C15B C1 113(2) . . ?
C15B C16B C17B 118(4) . . ?
C16B C17B C18B 122(4) . . ?
C17B C18B C19B 115(3) . . ?
C20B C19B C18B 122(3) . . ?
C15B C20B C19B 108(3) . . ?
C22 C21 C14 118.8(10) . . ?
C22 C21 C26 118.4(10) . . ?
C26 C21 C14 122.8(11) . . ?
C21 C22 C23 122.3(13) . . ?
C22 C23 C24 116.0(14) . . ?
C25 C24 C23 123.8(12) . . ?
C24 C25 C26 116.4(14) . . ?
C21 C26 C25 122.7(14) . . ?
N1 Cd1 N1 100.1(4) . 4_676 ?
N1 Cd1 N3 79.8(2) . . ?
N1 Cd1 N3 97.7(2) 4_676 . ?
N1 Cd1 N3 79.8(2) 4_676 4_676 ?
N1 Cd1 N3 97.7(2) . 4_676 ?
N3 Cd1 N3 176.1(3) 4_676 . ?
N5 Cd1 N1 85.0(3) 4_676 . ?
N5 Cd1 N1 158.9(2) . . ?
N5 Cd1 N1 85.0(3) . 4_676 ?
N5 Cd1 N1 158.9(2) 4_676 4_676 ?
N5 Cd1 N3 103.4(3) . 4_676 ?
N5 Cd1 N3 79.3(3) . . ?
N5 Cd1 N3 103.4(3) 4_676 . ?
N5 Cd1 N3 79.3(3) 4_676 4_676 ?
N5 Cd1 N5 97.7(4) 4_676 . ?
C1 N1 Cd1 122.5(6) . . ?
C3 N1 C1 106.5(8) . . ?
C3 N1 Cd1 124.8(5) . . ?
C4 N2 C3 122.2(8) . . ?
C4 N3 Cd1 125.8(5) . . ?
C11 N3 C4 107.1(7) . . ?
C11 N3 Cd1 126.5(5) . . ?
C11 N4 C12 123.3(7) . . ?
C12 N5 C14 107.3(9) . . ?
C12 N5 Cd1 125.6(7) . . ?
C14 N5 Cd1 121.7(6) . . ?
C3 O1 C2 104.5(8) . . ?
C12 O2 C13 106.7(7) . . ?
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 C2 1.534(16) . ?
C1 C15 1.561(16) . ?
C1 C15B 1.5398(15) . ?
C1 N1 1.475(12) . ?
C2 O1 1.458(11) . ?
C3 N1 1.296(12) . ?
C3 N2 1.384(11) . ?
C3 O1 1.371(11) . ?
C4 C5 1.473(11) . ?
C4 N2 1.299(11) . ?
C4 N3 1.380(11) . ?
C5 C6 1.396(13) . ?
C5 C10 1.368(13) . ?
C6 C7 1.371(12) . ?
C7 C8 1.356(14) . ?
C8 C9 1.406(14) . ?
C9 C10 1.392(10) . ?
C10 C11 1.482(11) . ?
C11 N3 1.349(10) . ?
C11 N4 1.320(11) . ?
C12 N4 1.357(13) . ?
C12 N5 1.273(10) . ?
C12 O2 1.376(12) . ?
C13 C14 1.509(15) . ?
C13 O2 1.456(13) . ?
C14 C21 1.486(12) . ?
C14 N5 1.483(13) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C15B C16B 1.20(6) . ?
C15B C20B 1.32(4) . ?
C16B C17B 1.30(5) . ?
C17B C18B 1.32(5) . ?
C18B C19B 1.44(5) . ?
C19B C20B 1.40(4) . ?
C21 C22 1.365(16) . ?
C21 C26 1.376(16) . ?
C22 C23 1.393(18) . ?
C23 C24 1.40(2) . ?
C24 C25 1.37(2) . ?
C25 C26 1.383(16) . ?
Cd1 N1 2.305(8) 4_676 ?
Cd1 N1 2.305(8) . ?
Cd1 N3 2.316(7) . ?
Cd1 N3 2.316(7) 4_676 ?
Cd1 N5 2.302(8) . ?
Cd1 N5 2.302(8) 4_676 ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.699(2)
2 0.301(2)
