#------------------------------------------------------------------------------
#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/78/7057869.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_7057869
loop_
_publ_author_name
'Das, Avijit'
'Goswami, Soumyabrata'
'Ghosh, Ashutosh'
_publ_section_title
;
 Rare azido and hydroxido bridged tetranuclear Co(II) complexes of a
 polynucleating Mannich base ligand with defect dicubane core: Structures,
 magnetism and phenoxazinone synthase like activity
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19377
_journal_page_last               19389
_journal_paper_doi               10.1039/C8NJ04750B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C44 H60 Co4 N16 O8'
_chemical_formula_sum            'C44 H60 Co4 N16 O8'
_chemical_formula_weight         1176.80
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-08-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-10-26 deposited with the CCDC.
2018-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
_cell_length_a                   32.2276(7)
_cell_length_b                   32.2276(7)
_cell_length_c                   13.8386(3)
_cell_measurement_reflns_used    9676
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.43
_cell_volume                     12447.4(5)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0231
_diffrn_reflns_av_unetI/netI     0.0099
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            68327
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_min         2.528
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_T_max  0.800
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             5472
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.930
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0791P)²+39.6014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4869
_reflns_number_total             5670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj04750b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        12447.4(6)
_cod_database_code               7057869
#BEGIN Tags that were not found in dictionaries:
_shelx_shelxl_version_number     2014/7
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(N4B)=Sof(N5B)=1-FVAR(1)
 Sof(N4A)=Sof(N5A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C9(H9A,H9B), C8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C12(H12), C14(H14)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C22(H22A,H22B,H22C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'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'
'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'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-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'
'-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'
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.78584(2) 0.64168(2) 0.74544(3) 0.03403(13) Uani 1 1 d . . . .
Co2 Co 0.80627(2) 0.57716(2) 0.59120(3) 0.04259(14) Uani 1 1 d . . . .
O3 O 0.79139(7) 0.70783(7) 0.74645(17) 0.0435(5) Uani 1 1 d . . . .
O1 O 0.79521(8) 0.58366(7) 0.72960(15) 0.0402(4) Uani 1 1 d . . . .
O2 O 0.79580(9) 0.50960(8) 0.65593(18) 0.0532(6) Uani 1 1 d . . . .
O4 O 0.81789(11) 0.77962(10) 0.8651(2) 0.0727(8) Uani 1 1 d . . . .
N2 N 0.70818(9) 0.61184(9) 0.7427(2) 0.0425(6) Uani 1 1 d . . . .
N6 N 0.86499(9) 0.68883(8) 0.74509(18) 0.0393(5) Uani 1 1 d . . . .
N1 N 0.77019(9) 0.62085(9) 0.89681(18) 0.0423(5) Uani 1 1 d . . . .
N7 N 0.89047(10) 0.68454(10) 0.8055(2) 0.0499(6) Uani 1 1 d . . . .
C1 C 0.79091(9) 0.54960(10) 0.7914(2) 0.0384(6) Uani 1 1 d . . . .
C16 C 0.75749(12) 0.71783(10) 0.7761(2) 0.0442(7) Uani 1 1 d . . . .
C6 C 0.78838(10) 0.55351(11) 0.8911(2) 0.0415(6) Uani 1 1 d . . . .
C2 C 0.78946(11) 0.50840(11) 0.7544(3) 0.0440(7) Uani 1 1 d . . . .
C3 C 0.78199(12) 0.47085(12) 0.8141(3) 0.0531(8) Uani 1 1 d . . . .
H3 H 0.7811 0.4438 0.7883 0.064 Uiso 1 1 calc R . . .
N3 N 0.75228(14) 0.54578(14) 0.5002(3) 0.0797(11) Uani 1 1 d . . . .
C11 C 0.70989(11) 0.68967(11) 0.7518(2) 0.0432(7) Uani 1 1 d . . . .
C5 C 0.77997(11) 0.51508(12) 0.9494(3) 0.0490(7) Uani 1 1 d . . . .
H5 H 0.7771 0.5174 1.0158 0.059 Uiso 1 1 calc R . . .
C15 C 0.77072(15) 0.75630(12) 0.8400(3) 0.0550(8) Uani 1 1 d . . . .
C12 C 0.67661(13) 0.70187(13) 0.7860(2) 0.0523(8) Uani 1 1 d . . . .
H12 H 0.6446 0.6829 0.7689 0.063 Uiso 1 1 calc R . . .
C7 C 0.79758(12) 0.59950(12) 0.9372(2) 0.0468(7) Uani 1 1 d . . . .
H7A H 0.7903 0.5937 1.0055 0.056 Uiso 1 1 calc R . . .
H7B H 0.8315 0.6227 0.9313 0.056 Uiso 1 1 calc R . . .
C10 C 0.69416(11) 0.64468(11) 0.6957(2) 0.0451(7) Uani 1 1 d . . . .
H10A H 0.6596 0.6281 0.6886 0.054 Uiso 1 1 calc R . . .
H10B H 0.7082 0.6528 0.6316 0.054 Uiso 1 1 calc R . . .
C9 C 0.68982(12) 0.60130(13) 0.8432(3) 0.0536(8) Uani 1 1 d . . . .
H9A H 0.6565 0.5761 0.8428 0.064 Uiso 1 1 calc R . . .
H9B H 0.6915 0.6297 0.8714 0.064 Uiso 1 1 calc R . . .
N8 N 0.91435(14) 0.68053(17) 0.8613(3) 0.0791(11) Uani 1 1 d . . . .
C4 C 0.77580(12) 0.47359(13) 0.9121(3) 0.0558(9) Uani 1 1 d . . . .
C19 C 0.68724(12) 0.56696(12) 0.6865(3) 0.0595(9) Uani 1 1 d . . . .
H19A H 0.6951 0.5450 0.7167 0.089 Uiso 1 1 calc GR . . .
H19B H 0.7000 0.5737 0.6220 0.089 Uiso 1 1 calc GR . . .
H19C H 0.6531 0.5530 0.6840 0.089 Uiso 1 1 calc GR . . .
C13 C 0.68970(17) 0.74087(15) 0.8439(3) 0.0626(11) Uani 1 1 d . . . .
C8 C 0.71854(12) 0.58595(13) 0.9034(3) 0.0525(8) Uani 1 1 d . . . .
H8A H 0.7084 0.5828 0.9703 0.063 Uiso 1 1 calc R . . .
H8B H 0.7126 0.5549 0.8815 0.063 Uiso 1 1 calc R . . .
C14 C 0.73684(19) 0.76777(15) 0.8720(3) 0.0670(11) Uani 1 1 d . . . .
H14 H 0.7461 0.7939 0.9129 0.080 Uiso 1 1 calc R . . .
C22 C 0.79032(16) 0.46731(13) 0.6083(3) 0.0655(10) Uani 1 1 d . . . .
H22A H 0.8163 0.4624 0.6263 0.098 Uiso 1 1 calc GR . . .
H22B H 0.7905 0.4714 0.5396 0.098 Uiso 1 1 calc GR . . .
H22C H 0.7605 0.4400 0.6274 0.098 Uiso 1 1 calc GR . . .
C18 C 0.6538(2) 0.7544(2) 0.8792(3) 0.0903(17) Uani 1 1 d . . . .
H18A H 0.6234 0.7344 0.8486 0.135 Uiso 1 1 calc GR . . .
H18B H 0.6648 0.7873 0.8635 0.135 Uiso 1 1 calc GR . . .
H18C H 0.6502 0.7502 0.9480 0.135 Uiso 1 1 calc GR . . .
C20 C 0.78288(16) 0.66390(14) 0.9556(3) 0.0620(10) Uani 1 1 d . . . .
H20A H 0.7621 0.6762 0.9390 0.093 Uiso 1 1 calc GR . . .
H20B H 0.8155 0.6879 0.9430 0.093 Uiso 1 1 calc GR . . .
H20C H 0.7792 0.6556 1.0229 0.093 Uiso 1 1 calc GR . . .
C21 C 0.7652(2) 0.43224(18) 0.9789(4) 0.0863(15) Uani 1 1 d . . . .
H21A H 0.7505 0.4029 0.9428 0.129 Uiso 1 1 calc GR . . .
H21B H 0.7439 0.4305 1.0292 0.129 Uiso 1 1 calc GR . . .
H21C H 0.7946 0.4372 1.0070 0.129 Uiso 1 1 calc GR . . .
C17 C 0.8313(3) 0.8061(3) 0.9540(5) 0.130(3) Uani 1 1 d . . . .
H17A H 0.8269 0.8334 0.9481 0.195 Uiso 1 1 calc GR . . .
H17B H 0.8643 0.8168 0.9678 0.195 Uiso 1 1 calc GR . . .
H17C H 0.8116 0.7859 1.0055 0.195 Uiso 1 1 calc GR . . .
N4A N 0.7283(3) 0.5098(3) 0.4682(6) 0.107(3) Uani 0.734(12) 1 d . P A 1
N4B N 0.7073(10) 0.5191(8) 0.5012(16) 0.104(7) Uiso 0.266(12) 1 d . P A 2
N5A N 0.7038(4) 0.4673(4) 0.4301(8) 0.166(5) Uani 0.734(12) 1 d . P A 1
N5B N 0.6650(12) 0.4872(12) 0.494(2) 0.163(13) Uiso 0.266(12) 1 d . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Co Co 0.3494 0.9721 '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
O3 Co1 O1 166.97(8) . .
O3 Co1 N2 86.73(9) . .
O3 Co1 N6 93.73(9) . 13_666
O3 Co1 N6 79.35(9) . .
O3 Co1 N1 101.55(9) . .
O1 Co1 N2 104.79(9) . .
O1 Co1 N6 78.32(8) . 13_666
O1 Co1 N6 88.93(9) . .
O1 Co1 N1 86.49(9) . .
N2 Co1 N6 166.03(9) . .
N2 Co1 N6 100.94(10) . 13_666
N6 Co1 N6 78.97(10) . 13_666
N1 Co1 N2 80.99(10) . .
N1 Co1 N6 102.85(10) . .
N1 Co1 N6 164.69(9) . 13_666
O3 Co2 O1 97.87(9) 13_666 .
O3 Co2 O2 110.16(9) 13_666 .
O3 Co2 N6 80.21(9) 13_666 13_666
O1 Co2 O2 76.47(8) . .
O1 Co2 N6 79.23(8) . 13_666
O2 Co2 N6 154.63(9) . 13_666
N3 Co2 O3 137.91(16) . 13_666
N3 Co2 O1 120.93(15) . .
N3 Co2 O2 95.30(14) . .
N3 Co2 N6 90.94(14) . 13_666
Co2 O3 Co1 107.36(10) 13_666 .
C16 O3 Co1 126.24(18) . .
C16 O3 Co2 123.17(18) . 13_666
Co2 O1 Co1 108.46(9) . .
C1 O1 Co1 132.50(18) . .
C1 O1 Co2 118.72(18) . .
C2 O2 Co2 112.02(17) . .
C2 O2 C22 118.7(3) . .
C22 O2 Co2 129.0(2) . .
C15 O4 C17 117.9(4) . .
C10 N2 Co1 112.42(18) . .
C9 N2 Co1 108.8(2) . .
C9 N2 C10 110.1(2) . .
C19 N2 Co1 107.57(19) . .
C19 N2 C10 108.2(3) . .
C19 N2 C9 109.6(3) . .
Co1 N6 Co1 101.03(10) . 13_666
Co1 N6 Co2 93.04(9) . 13_666
Co1 N6 Co2 93.84(9) 13_666 13_666
N7 N6 Co1 121.2(2) . 13_666
N7 N6 Co1 121.7(2) . .
N7 N6 Co2 119.5(2) . 13_666
C7 N1 Co1 114.05(18) . .
C7 N1 C20 106.3(3) . .
C8 N1 Co1 107.1(2) . .
C8 N1 C7 109.4(2) . .
C8 N1 C20 111.0(3) . .
C20 N1 Co1 109.1(2) . .
N8 N7 N6 179.6(4) . .
O1 C1 C6 123.0(3) . .
O1 C1 C2 118.9(3) . .
C6 C1 C2 118.2(3) . .
O3 C16 C11 122.4(3) . .
O3 C16 C15 118.6(3) . .
C11 C16 C15 118.8(3) . .
C1 C6 C7 121.3(3) . .
C5 C6 C1 119.4(3) . .
C5 C6 C7 119.3(3) . .
O2 C2 C1 113.6(3) . .
O2 C2 C3 125.1(3) . .
C3 C2 C1 121.3(3) . .
C2 C3 H3 120.0 . .
C4 C3 C2 119.9(3) . .
C4 C3 H3 120.0 . .
N4A N3 Co2 139.9(5) . .
N4B N3 Co2 139.6(11) . .
C16 C11 C12 119.4(3) . .
C16 C11 C10 119.5(3) . .
C12 C11 C10 120.9(3) . .
C6 C5 H5 119.0 . .
C4 C5 C6 122.0(3) . .
C4 C5 H5 119.0 . .
O4 C15 C16 114.2(3) . .
O4 C15 C14 125.5(4) . .
C14 C15 C16 120.3(4) . .
C11 C12 H12 119.0 . .
C13 C12 C11 122.0(4) . .
C13 C12 H12 119.0 . .
N1 C7 C6 115.6(3) . .
N1 C7 H7A 108.4 . .
N1 C7 H7B 108.4 . .
C6 C7 H7A 108.4 . .
C6 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
N2 C10 C11 112.7(3) . .
N2 C10 H10A 109.0 . .
N2 C10 H10B 109.0 . .
C11 C10 H10A 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
N2 C9 C8 110.8(3) . .
H9A C9 H9B 108.1 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C3 C4 C21 121.3(4) . .
C5 C4 C3 118.9(3) . .
C5 C4 C21 119.8(4) . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19B 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C12 C13 C14 118.7(3) . .
C12 C13 C18 121.8(5) . .
C14 C13 C18 119.4(4) . .
N1 C8 C9 111.2(3) . .
N1 C8 H8A 109.4 . .
N1 C8 H8B 109.4 . .
C9 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C15 C14 H14 119.7 . .
C13 C14 C15 120.6(4) . .
C13 C14 H14 119.7 . .
O2 C22 H22A 109.5 . .
O2 C22 H22B 109.5 . .
O2 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N1 C20 H20A 109.5 . .
N1 C20 H20B 109.5 . .
N1 C20 H20C 109.5 . .
H20A C20 H20B 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C4 C21 H21A 109.5 . .
C4 C21 H21B 109.5 . .
C4 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C17 H17A 109.5 . .
O4 C17 H17B 109.5 . .
O4 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N3 N4A N5A 174.5(11) . .
N5B N4B N3 168(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.048(2) .
Co1 O1 2.0493(19) .
Co1 N2 2.187(2) .
Co1 N6 2.223(3) .
Co1 N6 2.226(2) 13_666
Co1 N1 2.180(2) .
Co2 O3 1.978(2) 13_666
Co2 O1 1.978(2) .
Co2 O2 2.219(2) .
Co2 N6 2.248(2) 13_666
Co2 N3 1.969(4) .
O3 Co2 1.978(2) 13_666
O3 C16 1.349(4) .
O1 C1 1.343(3) .
O2 C2 1.376(4) .
O2 C22 1.443(4) .
O4 C15 1.362(5) .
O4 C17 1.436(6) .
N2 C10 1.492(4) .
N2 C9 1.483(4) .
N2 C19 1.476(4) .
N6 Co1 2.226(2) 13_666
N6 Co2 2.248(2) 13_666
N6 N7 1.227(4) .
N1 C7 1.474(4) .
N1 C8 1.474(4) .
N1 C20 1.478(4) .
N7 N8 1.142(4) .
C1 C6 1.392(4) .
C1 C2 1.402(4) .
C16 C11 1.378(5) .
C16 C15 1.404(5) .
C6 C5 1.387(4) .
C6 C7 1.500(5) .
C2 C3 1.384(4) .
C3 H3 0.9300 .
C3 C4 1.380(6) .
N3 N4A 1.113(8) .
N3 N4B 1.26(3) .
C11 C12 1.397(4) .
C11 C10 1.492(5) .
C5 H5 0.9300 .
C5 C4 1.376(5) .
C15 C14 1.389(5) .
C12 H12 0.9300 .
C12 C13 1.368(6) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C8 1.501(5) .
C4 C21 1.514(5) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C13 C14 1.376(7) .
C13 C18 1.509(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C14 H14 0.9300 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
N4A N5A 1.305(11) .
N4B N5B 1.24(4) .
#BEGIN Loops that were not found in dictionaries:
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
1 0.000 0.000 -0.736 592.9 168.4
2 0.333 0.667 -0.282 592.9 168.4
3 0.667 0.333 -0.615 592.9 168.4
#END Loops that were not found in dictionaries
