#------------------------------------------------------------------------------
#$Date: 2025-12-03 01:18:54 +0100 (Wed 03 de Dec de 2025) $
#$Revision: 304010 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/99/7719949.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_7719949
loop_
_publ_author_name
'Juan, Jen-Wen'
'Ciou, Ji-Ming'
'Hsiang, Yi-Rong'
'Lin, Ya-Fan'
_publ_section_title
;
 Solvent-and metal-gated coordination diversity in a dynamic aminal ligand
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02405F
_journal_year                    2025
_chemical_formula_moiety         '3(C20 H18 Co N8 O2), 6(H2 O), N O3'
_chemical_formula_sum            'C60 H66 Co3 N25 O15'
_chemical_formula_weight         1554.16
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2ppr8f
_audit_creation_date             2025-09-18
_audit_creation_method
;
Olex2 1.5-ac7-016
(compiled 2025.05.29 svn.r8cd99b3d for Rigaku Oxford Diffraction, GUI svn.r7254)
;
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2025-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   24.4927(7)
_cell_length_b                   24.4927(7)
_cell_length_c                   20.8894(7)
_cell_measurement_reflns_used    8706
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.0230
_cell_measurement_theta_min      3.6010
_cell_volume                     10852.5(6)
_computing_cell_refinement       'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 44.120a 64-bit (release 22-08-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.44.119a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -126.00 -52.00   0.50    4.70    --  -51.87 -42.00 155.00  148
  2  ω    -78.00 -26.00   0.50    4.70    --  -92.65  80.00 127.00  104
  3  ω   -160.00 -98.00   0.50    4.70    --  -92.65 -79.00 -18.00  124
  4  ω     98.00 171.00   0.50    4.70    --  103.98  80.00 127.00  146
  5  ω    -23.00  22.00   0.50    4.70    --   51.37 -38.00   0.00   90
  6  ω    -73.00 -26.00   0.50    4.70    --  -92.65  77.00  60.00   94
  7  ω   -150.00 -92.00   0.50    4.70    --  -92.65 -15.00  60.00  116
  8  ω    -51.00 -21.00   0.50    4.70    --  -92.65  61.00-120.00   60
  9  ω   -124.00 -79.00   0.50    4.70    --  -51.87 -57.00   0.00   90
 10  ω   -124.00 -79.00   0.50    4.70    --  -51.87 -57.00 120.00   90
 11  ω   -150.00-125.00   0.50    4.70    --  -92.65 -15.00-120.00   50
 12  ω   -150.00 -92.00   0.50    4.70    --  -92.65 -15.00   0.00  116
 13  ω    -51.00 -21.00   0.50    4.70    --  -92.65  61.00 -30.00   60
 14  ω    103.00 150.00   0.50    4.70    --  103.98  15.00-120.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix-Arc 100'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0445975000
_diffrn_orient_matrix_UB_12      0.0228922000
_diffrn_orient_matrix_UB_13      0.0243956000
_diffrn_orient_matrix_UB_21      -0.0425604000
_diffrn_orient_matrix_UB_22      -0.0647964000
_diffrn_orient_matrix_UB_23      0.0308341000
_diffrn_orient_matrix_UB_31      0.0384404000
_diffrn_orient_matrix_UB_32      0.0231995000
_diffrn_orient_matrix_UB_33      0.0624203000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17937
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.969
_diffrn_reflns_theta_min         5.912
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.000
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.119a (Rigaku Oxford Diffraction, 2025)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4812
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.000027(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2183
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0638
_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)+(0.0624P)²+83.1553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1632
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2025
_reflns_number_total             2183
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02405f2.cif
_cod_data_source_block           250910c_yfl
_cod_original_cell_volume        10852.5(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7719949
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C22 H22 N8 O6 Co1 '
_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   0.533
_shelx_estimated_absorpt_t_min   0.411
_diffrn_oxdiff_digest_hkl
;
4307e76b9f303c05be3d5697adefc9e6c7e39b
;
_diffrn_oxdiff_digest_od_ed
;

;
_diffrn_oxdiff_measurement_exp_name 250910c_YFL.par
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: O8(0.5)
4.a Free rotating group:
 O2(H2B,H2C)
4.b Ternary CH refined with riding coordinates:
 C6(H6)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C2(H2A), C8(H8), C4(H4), C9(H9), C3(H3)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.599
_oxdiff_exptl_absorpt_empirical_full_min 0.806
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Co1 Co 0.666667 0.833333 0.333333 0.0247(3) Uani 1 2 d S . P . .
O1 O 0.58864(13) 0.80167(12) 0.37516(12) 0.0311(6) Uani 1 1 d . . . . .
O2 O 0.54523(17) 0.78182(15) 0.49663(15) 0.0450(8) Uani 1 1 d G . . . .
H2B H 0.556202 0.779463 0.457578 0.068 Uiso 1 1 d G U . . .
H2C H 0.509249 0.748440 0.505268 0.068 Uiso 1 1 d G U . . .
N1 N 0.61691(16) 0.81001(14) 0.25598(15) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.67360(14) 0.91703(15) 0.33254(14) 0.0285(7) Uani 1 1 d . . . . .
N2 N 0.56371(16) 0.87679(16) 0.33853(17) 0.0354(8) Uani 1 1 d . . . . .
N4 N 0.62791(17) 0.98361(16) 0.33610(17) 0.0382(8) Uani 1 1 d . . . . .
C1 C 0.6334(2) 0.80145(18) 0.19718(18) 0.0302(8) Uani 1 1 d . . . . .
H1 H 0.674911 0.808867 0.190224 0.036 Uiso 1 1 calc R U . . .
C7 C 0.62316(18) 0.92618(18) 0.33590(18) 0.0298(8) Uani 1 1 d . . . . .
C10 C 0.73109(19) 0.96905(19) 0.33117(18) 0.0330(9) Uani 1 1 d . . . . .
H10 H 0.767159 0.964207 0.328559 0.040 Uiso 1 1 calc R U . . .
C5 C 0.55732(18) 0.79752(18) 0.2670(2) 0.0320(9) Uani 1 1 d . . . . .
C2 C 0.5916(2) 0.7821(2) 0.1465(2) 0.0395(10) Uani 1 1 d . . . . .
H2A H 0.604307 0.777240 0.104955 0.047 Uiso 1 1 calc R U . . .
C6 C 0.54867(19) 0.81125(19) 0.33562(19) 0.0329(9) Uani 1 1 d . . . . .
H6 H 0.503927 0.782939 0.348998 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6858(2) 1.0340(2) 0.3354(2) 0.0389(10) Uani 1 1 d . . . . .
H8 H 0.689981 1.074698 0.336295 0.047 Uiso 1 1 calc R U . . .
C4 C 0.5130(2) 0.7773(2) 0.2180(2) 0.0420(10) Uani 1 1 d . . . . .
H4 H 0.471262 0.768694 0.226179 0.050 Uiso 1 1 calc R U . . .
C9 C 0.7397(2) 1.0296(2) 0.3334(2) 0.0389(10) Uani 1 1 d . . . . .
H9 H 0.780500 1.065979 0.333577 0.047 Uiso 1 1 calc R U . . .
C3 C 0.5304(2) 0.7700(2) 0.1576(2) 0.0459(11) Uani 1 1 d . . . . .
H3 H 0.500856 0.756636 0.123461 0.055 Uiso 1 1 calc R U . . .
N5 N 0.333333 0.666667 0.166667 0.078(4) Uani 1 6 d S TU P . .
O8 O 0.3159(7) 0.6181(6) 0.1352(7) 0.132(5) Uani 0.5 1 d . U P A 2
H2 H 0.531(3) 0.882(3) 0.342(3) 0.067(17) Uiso 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 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 0 0.0700
0 1 -3 0.0921
-1 -1 2 0.0840
0 -1 3 0.0747
0 -1 1 0.0848
1 3 0 0.0685
1 -2 3 0.0773
-1 1 -2 0.0754
0 2 0 0.0646
0 -2 0 0.1008
1 1 2 0.0652
1 -3 1 0.1030
-1 3 -1 0.0630
1 -4 0 0.1059
-2 3 -1 0.0671
1 -2 0 0.1053
-1 3 1 0.0632
-1 -1 -2 0.0695
-2 2 -1 0.0719
2 -3 -1 0.0957
-6 13 8 0.0651
1 -1 -1 0.0651
-1 1 1 0.0594
1 0 0 0.0730
-1 0 0 0.0692
-2 1 3 0.0656
-13 -1 -2 0.0489
13 1 4 0.0691
2 0 -1 0.0837
-9 -3 -8 0.0484
9 -3 11 0.0647
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
O1 Co1 O1 180.0 . 31_665 ?
O1 Co1 N1 95.41(12) 31_665 . ?
O1 Co1 N1 84.59(13) . . ?
O1 Co1 N1 84.59(13) 31_665 31_665 ?
O1 Co1 N1 95.41(12) . 31_665 ?
O1 Co1 N3 91.49(12) 31_665 . ?
O1 Co1 N3 91.49(12) . 31_665 ?
O1 Co1 N3 88.51(12) 31_665 31_665 ?
O1 Co1 N3 88.52(12) . . ?
N1 Co1 N1 180.0 31_665 . ?
N1 Co1 N3 89.19(13) . 31_665 ?
N1 Co1 N3 90.81(13) 31_665 31_665 ?
N1 Co1 N3 90.81(13) . . ?
N1 Co1 N3 89.19(13) 31_665 . ?
N3 Co1 N3 180.0 . 31_665 ?
C6 O1 Co1 108.1(2) . . ?
H2B O2 H2C 109.5 . . ?
C1 N1 Co1 128.1(3) . . ?
C1 N1 C5 119.7(3) . . ?
C5 N1 Co1 112.0(3) . . ?
C7 N3 Co1 123.8(3) . . ?
C10 N3 Co1 119.3(3) . . ?
C10 N3 C7 116.8(3) . . ?
C7 N2 C6 123.4(3) . . ?
C7 N2 H2 122(4) . . ?
C6 N2 H2 115(4) . . ?
C8 N4 C7 117.4(4) . . ?
N1 C1 H1 119.2 . . ?
N1 C1 C2 121.7(4) . . ?
C2 C1 H1 119.2 . . ?
N2 C7 N3 121.0(3) . . ?
N2 C7 N4 115.2(3) . . ?
N4 C7 N3 123.9(4) . . ?
N3 C10 H10 118.7 . . ?
N3 C10 C9 122.5(4) . . ?
C9 C10 H10 118.7 . . ?
N1 C5 C6 111.5(3) . . ?
N1 C5 C4 121.2(4) . . ?
C4 C5 C6 127.3(4) . . ?
C1 C2 H2A 120.7 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2A 120.7 . . ?
O1 C6 N2 110.5(3) . . ?
O1 C6 C5 109.8(3) . . ?
O1 C6 H6 109.7 . . ?
N2 C6 C5 107.3(3) . . ?
N2 C6 H6 109.7 . . ?
C5 C6 H6 109.7 . . ?
N4 C8 H8 118.5 . . ?
N4 C8 C9 123.0(4) . . ?
C9 C8 H8 118.5 . . ?
C5 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 H4 120.5 . . ?
C10 C9 H9 121.8 . . ?
C8 C9 C10 116.4(4) . . ?
C8 C9 H9 121.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(4) . . ?
C4 C3 H3 120.1 . . ?
O8 N5 O8 180.0 2_665 26_455 ?
O8 N5 O8 94.3(10) 2_665 3_565 ?
O8 N5 O8 94.3(10) . 3_565 ?
O8 N5 O8 85.7(10) 25_565 3_565 ?
O8 N5 O8 85.7(10) . 26_455 ?
O8 N5 O8 85.7(10) 27 . ?
O8 N5 O8 85.7(10) 26_455 3_565 ?
O8 N5 O8 94.3(10) 27 26_455 ?
O8 N5 O8 179.990(4) 27 3_565 ?
N5 O8 O8 47.1(5) . 27 ?
N5 O8 O8 47.1(5) . 26_455 ?
N5 O8 O8 42.9(5) . 3_565 ?
N5 O8 O8 42.9(5) . 2_665 ?
O8 O8 O8 65.2(13) 27 26_455 ?
O8 O8 O8 59.999(2) 2_665 3_565 ?
O8 O8 O8 89.997(1) 27 3_565 ?
O8 O8 O8 57.4(6) 26_455 3_565 ?
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
Co1 O1 1.880(3) . ?
Co1 O1 1.880(3) 31_665 ?
Co1 N1 1.930(3) 31_665 ?
Co1 N1 1.930(3) . ?
Co1 N3 1.971(3) . ?
Co1 N3 1.971(3) 31_665 ?
O1 C6 1.387(5) . ?
O2 H2B 0.8699 . ?
O2 H2C 0.8701 . ?
N1 C1 1.342(5) . ?
N1 C5 1.353(5) . ?
N3 C7 1.363(5) . ?
N3 C10 1.346(5) . ?
N2 C7 1.351(5) . ?
N2 C6 1.458(5) . ?
N2 H2 0.88(6) . ?
N4 C7 1.352(5) . ?
N4 C8 1.335(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.391(6) . ?
C5 C6 1.512(5) . ?
C5 C4 1.391(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.394(7) . ?
C6 H6 1.0000 . ?
C8 H8 0.9500 . ?
C8 C9 1.377(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.371(7) . ?
C9 H9 0.9500 . ?
C3 H3 0.9500 . ?
N5 O8 1.233(12) 26_455 ?
N5 O8 1.233(12) 25_565 ?
N5 O8 1.233(12) 3_565 ?
N5 O8 1.233(12) 2_665 ?
N5 O8 1.233(12) 27 ?
N5 O8 1.233(12) . ?
O8 O8 1.68(2) 27 ?
O8 O8 1.81(2) 3_565 ?
O8 O8 1.68(2) 26_455 ?
O8 O8 1.81(2) 2_665 ?
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
Co1 O1 C6 N2 -77.7(3) . . . . ?
Co1 O1 C6 C5 40.4(3) . . . . ?
Co1 N1 C1 C2 177.3(3) . . . . ?
Co1 N1 C5 C6 5.2(4) . . . . ?
Co1 N1 C5 C4 -177.3(3) . . . . ?
Co1 N3 C7 N2 -1.6(5) . . . . ?
Co1 N3 C7 N4 179.2(3) . . . . ?
Co1 N3 C10 C9 -177.1(3) . . . . ?
N1 Co1 O1 C6 -30.7(2) . . . . ?
N1 Co1 O1 C6 149.3(2) 31_665 . . . ?
N1 C1 C2 C3 -1.5(6) . . . . ?
N1 C5 C6 O1 -30.2(4) . . . . ?
N1 C5 C6 N2 89.9(4) . . . . ?
N1 C5 C4 C3 0.1(6) . . . . ?
N3 Co1 O1 C6 -119.8(2) 31_665 . . . ?
N3 Co1 O1 C6 60.2(2) . . . . ?
N3 C10 C9 C8 -1.7(6) . . . . ?
N4 C8 C9 C10 0.9(6) . . . . ?
C1 N1 C5 C6 -179.0(3) . . . . ?
C1 N1 C5 C4 -1.5(6) . . . . ?
C1 C2 C3 C4 0.0(7) . . . . ?
C7 N3 C10 C9 0.4(5) . . . . ?
C7 N2 C6 O1 45.0(5) . . . . ?
C7 N2 C6 C5 -74.6(5) . . . . ?
C7 N4 C8 C9 1.1(6) . . . . ?
C10 N3 C7 N2 -178.9(4) . . . . ?
C10 N3 C7 N4 1.9(5) . . . . ?
C5 N1 C1 C2 2.3(5) . . . . ?
C5 C4 C3 C2 0.7(7) . . . . ?
C6 N2 C7 N3 -2.4(6) . . . . ?
C6 N2 C7 N4 176.9(4) . . . . ?
C6 C5 C4 C3 177.1(4) . . . . ?
C8 N4 C7 N3 -2.6(6) . . . . ?
C8 N4 C7 N2 178.1(4) . . . . ?
C4 C5 C6 O1 152.5(4) . . . . ?
C4 C5 C6 N2 -87.3(5) . . . . ?
O8 N5 O8 O8 179.998(4) 26_455 . . 2_665 ?
O8 N5 O8 O8 85.4(12) 2_665 . . 27 ?
O8 N5 O8 O8 94.6(12) 27 . . 26_455 ?
O8 N5 O8 O8 180.002(3) 2_665 . . 26_455 ?
O8 N5 O8 O8 -94.6(12) 26_455 . . 27 ?
O8 N5 O8 O8 85.4(12) 26_455 . . 3_565 ?
O8 N5 O8 O8 94.6(12) 3_565 . . 2_665 ?
O8 N5 O8 O8 179.998(4) 27 . . 3_565 ?
O8 N5 O8 O8 -94.6(12) 2_665 . . 3_565 ?
O8 N5 O8 O8 -85.4(12) 3_565 . . 26_455 ?
O8 N5 O8 O8 180.002(5) 3_565 . . 27 ?
O8 N5 O8 O8 -85.4(12) 27 . . 2_665 ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9989 1.0003 -0.0001 -0.0216 -0.1073 0.0616
-0.0021 1.4965 -3.0001 -0.0388 -0.1894 -0.1526
-0.9980 -1.4979 2.0000 0.0590 0.2012 0.0517
0.0021 -1.4965 3.0001 0.0388 0.1894 0.1526
0.0012 -0.9989 1.0001 0.0015 0.0955 0.0393
0.9974 2.5004 -0.0004 0.0128 -0.2045 0.0963
1.0024 -1.9964 3.0003 -0.0172 0.1792 0.1795
-1.0012 0.9975 -2.0002 0.0187 -0.0837 -0.1402
-0.0015 1.5002 -0.0003 0.0344 -0.0972 0.0347
0.0015 -1.5002 0.0003 -0.0344 0.0972 -0.0347
0.9997 0.5027 1.9999 0.0157 -0.0135 0.1749
1.0031 -2.9989 1.0008 -0.0890 0.1825 0.0315
-1.0031 2.9989 -1.0008 0.0890 -0.1825 -0.0315
1.0034 -3.5002 0.0010 -0.1249 0.1841 -0.0426
-2.0034 3.4988 -1.0010 0.1450 -0.1723 -0.0583
1.0019 -2.0000 0.0006 -0.0905 0.0870 -0.0078
-1.0022 2.5013 0.9992 0.1263 -0.0886 0.0819
-0.9997 -0.5027 -1.9999 -0.0157 0.0135 -0.1749
-2.0019 1.9986 -1.0007 0.1106 -0.0752 -0.0931
2.0025 -3.0012 -0.9989 -0.1824 0.0784 -0.0550
-5.9837 13.1197 7.6248 0.7532 -0.3603 0.5503
1.0007 -1.0012 -0.9995 -0.0919 -0.0085 -0.0471
-1.0007 1.0012 0.9995 0.0919 0.0085 0.0471
1.0004 -0.4999 0.0003 -0.0561 -0.0102 0.0269
-1.0004 0.4999 -0.0003 0.0561 0.0102 -0.0269
-2.0002 1.0035 2.9991 0.1853 0.1126 0.1336
-13.1894 -0.8359 -1.9273 0.5221 0.5561 -0.6467
12.7267 0.9257 3.8029 -0.4536 -0.4844 0.7481
1.9995 -0.0009 -0.9996 -0.1136 -0.1159 0.0144
-8.8213 -3.3535 -8.2927 0.1143 0.3370 -0.9345
8.7425 -3.2283 11.2677 -0.1889 0.1845 0.9645
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 0.000 0.250 204.4 81.7 ?
2 0.000 0.000 0.750 204.4 81.5 ?
3 0.333 0.667 0.417 204.4 81.5 ?
4 0.333 0.667 0.917 204.4 81.7 ?
5 0.667 0.333 0.083 204.4 81.5 ?
6 0.667 0.333 0.583 204.4 81.7 ?
