#------------------------------------------------------------------------------
#$Date: 2024-01-06 11:02:12 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/28/7062896.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_7062896
loop_
_publ_author_name
'Khan, Rais Ahmad'
'AlFawaz, Amal'
'Alhamed, Afnan Abdullah'
'AlMuryyi, Nouf Abdulrahman'
'Hasan, Imran'
'Paul, Anup'
'Dey, Sandeep'
'Alshammari, Saad. G.'
'Arman, Hadi D.'
'Alsalme, Ali'
_publ_section_title
;
 3D construction of a cobalt(ii) coordination polymer as a photocatalyst
 for the degradation of methyl green dye under visible light and its
 mechanistic pathway
;
_journal_issue                   48
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              22289
_journal_page_last               22298
_journal_paper_doi               10.1039/D3NJ03938B
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C12 H12 Co2 N10 O4, H O'
_chemical_formula_sum            'C12 H13 Co2 N10 O5'
_chemical_formula_weight         495.18
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-16
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-10-17 deposited with the CCDC.	2023-11-13 downloaded from the CCDC.
;
_cell_angle_alpha                102.179(3)
_cell_angle_beta                 100.614(3)
_cell_angle_gamma                93.915(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9285(4)
_cell_length_b                   10.1887(4)
_cell_length_c                   13.9224(5)
_cell_measurement_reflns_used    6454
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      71.9980
_cell_measurement_theta_min      3.2750
_cell_volume                     1209.24(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  27.00   0.50    0.65    --  -46.75  37.00 -30.00  140
  2  ω    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-120.00   70
  3  ω    -51.00 -16.00   0.50    2.60    --  -88.50  45.00 -90.00   70
  4  ω    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-150.00   70
  5  ω    -51.00 -16.00   0.50    2.60    --  -88.50  45.00-180.00   70
  6  ω    -73.00  26.00   0.50    0.65    --  -46.75  83.00  63.00  198
  7  ω    -21.00  73.00   0.50    0.65    --   46.75 -83.00 -57.00  188
  8  ω     34.00 111.00   0.50    2.60    --  106.69-125.00-120.00  154
  9  ω     34.00 105.00   0.50    2.60    --  106.69 -94.00-120.00  142
 10  ω     34.00 101.00   0.50    2.60    --  106.69 -77.00-120.00  134
 11  ω     34.00  71.00   0.50    2.60    --  106.69 -61.00-150.00   74
 12  ω     34.00 101.00   0.50    2.60    --  106.69 -77.00 -90.00  134
 13  ω     34.00 111.00   0.50    2.60    --  106.69-125.00  30.00  154
 14  ω     45.00 126.00   0.50    2.60    --  106.69-145.00 128.69  162
 15  ω     34.00 111.00   0.50    2.60    --  106.69-125.00 150.00  154
 16  ω     34.00  71.00   0.50    2.60    --  106.69 -61.00  90.00   74
 17  ω     34.00  71.00   0.50    2.60    --  106.69 -61.00 150.00   74
 18  ω     34.00 105.00   0.50    2.60    --  106.69 -94.00  90.00  142
 19  ω     34.00 111.00   0.50    2.60    --  106.69-125.00  90.00  154
 20  ω     34.00 111.00   0.50    2.60    --  106.69-125.00 120.00  154
 21  ω     34.00 101.00   0.50    2.60    --  106.69 -77.00 150.00  134
 22  ω     92.00 178.00   0.50    2.60    --  106.69  45.00  30.00  172
 23  ω    101.00 178.00   0.50    2.60    --  106.69  83.00  63.00  154
 24  ω    101.00 178.00   0.50    2.60    --  106.69  77.00 120.00  154
 25  ω     83.00 119.00   0.50    0.65    --   46.75  57.00 150.00   72
 26  ω     83.00 119.00   0.50    0.65    --   46.75  57.00  90.00   72
 27  ω     83.00 119.00   0.50    0.65    --   46.75  57.00  60.00   72
 28  ω     91.00 178.00   0.50    2.60    --  106.69  30.00 -30.00  174
 29  ω     34.00 133.00   0.50    2.60    --  106.69 -83.00 -57.00  198
 30  ω     31.00 119.00   0.50    0.65    --   46.75  53.00  10.92  176
 31  ω     31.00 119.00   0.50    0.65    --   46.75  55.00 119.12  176
 32  ω     31.00 119.00   0.50    0.65    --   46.75  55.00 -76.48  176
 33  ω     31.00 109.00   0.50    0.65    --   46.75  54.00-156.43  156
 34  ω    -29.00  30.00   0.50    0.65    --   46.75 -19.00   0.00  118
 35  ω   -115.00 -15.00   0.50    2.60    --  -88.50  83.00  63.00  200
 36  ω   -160.00 -79.00   0.50    2.60    --  -88.50 -83.00 -57.00  162
 37  ω   -119.00 -88.00   0.50    0.65    --  -46.75-125.00  90.00   62
 38  ω   -119.00 -88.00   0.50    0.65    --  -46.75-125.00 120.00   62
 39  ω   -160.00-101.00   0.50    2.60    --  -88.50 -77.00 -30.00  118
 40  ω   -160.00-100.00   0.50    2.60    --  -88.50 -94.00-120.00  120
 41  ω   -160.00-100.00   0.50    2.60    --  -88.50 -94.00 -90.00  120
 42  ω   -160.00-101.00   0.50    2.60    --  -88.50 -77.00-150.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0974299000
_diffrn_orient_matrix_UB_12      -0.0108559000
_diffrn_orient_matrix_UB_13      0.1009699000
_diffrn_orient_matrix_UB_21      -0.1154937000
_diffrn_orient_matrix_UB_22      -0.1167852000
_diffrn_orient_matrix_UB_23      0.0046785000
_diffrn_orient_matrix_UB_31      0.0915068000
_diffrn_orient_matrix_UB_32      -0.1023317000
_diffrn_orient_matrix_UB_33      -0.0561445000
_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  0.0641
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22805
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.758
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
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            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       plate
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.042
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4746
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0625
_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)+(0.0400P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1418
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4050
_reflns_number_total             4746
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj03938b1.cif
_cod_data_source_block           hpd387d
_cod_depositor_comments          'Adding full bibliography for 7062896.cif.'
_cod_database_code               7062896
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Co C H N O'
_chemical_oxdiff_usercomment     Co-5
_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 N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 H5-O4_$1
 2.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C5B) = Uanis(C5A)
4. Others
 Fixed Sof: C5A(0.6) H5AA(0.6) C6A(0.6) H6A(0.6) C5B(0.4) H5BA(0.4) C6B(0.4)
 H6B(0.4)
5.a Free rotating group:
 O5(H5)
5.b Rotating group:
 N5(H5A,H5B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C5A(H5AA), C6A(H6A), C5B(H5BA), C6B(H6B)
5.d X=CH2 refined with riding coordinates:
 N10(H10A,H10B), N9(H9A,H9B), N4(H4A,H4B)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method 'nylon loop'
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 3.157
_oxdiff_exptl_absorpt_empirical_full_min 0.597
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
Co2 Co 0.44711(8) 0.14103(6) 0.08844(5) 0.02636(19) Uani 1 1 d . . . . .
Co1 Co 0.90947(8) 0.37125(6) 0.88652(5) 0.02557(18) Uani 1 1 d . . . . .
O3 O 0.5186(4) 0.2179(3) 0.2337(2) 0.0345(7) Uani 1 1 d . . . . .
O2 O 0.8608(4) 0.3564(3) 0.7410(2) 0.0372(8) Uani 1 1 d . . . . .
O1 O 0.9813(4) 0.1737(4) 0.7138(2) 0.0440(9) Uani 1 1 d . . . . .
N8 N 0.7080(4) 0.7295(3) 0.9425(3) 0.0275(8) Uani 1 1 d . . . . .
N6 N 0.8551(4) 0.5599(3) 0.9296(3) 0.0274(8) Uani 1 1 d . . . . .
N3 N 0.5882(4) 0.1572(3) 0.9952(3) 0.0282(8) Uani 1 1 d . . . . .
N7 N 0.8835(4) 0.6317(3) 1.0320(3) 0.0277(8) Uani 1 1 d . . . . .
O4 O 0.6730(5) 0.0639(4) 0.1990(3) 0.0539(11) Uani 1 1 d . . . . .
N1 N 0.7626(4) 0.2385(3) 0.9210(3) 0.0288(8) Uani 1 1 d . . . . .
N2 N 0.6547(5) 0.0475(4) 0.9459(3) 0.0350(9) Uani 1 1 d . . . . .
C11 C 0.7928(5) 0.7304(4) 1.0338(3) 0.0285(9) Uani 1 1 d . . . . .
N10 N 0.6921(6) 0.5842(5) 0.7824(3) 0.0546(14) Uani 1 1 d . . . . .
H10A H 0.722165 0.513172 0.746001 0.065 Uiso 1 1 calc R U . . .
H10B H 0.623408 0.629713 0.754042 0.065 Uiso 1 1 calc R U . . .
N9 N 0.7828(5) 0.8181(4) 1.1176(3) 0.0476(12) Uani 1 1 d . . . . .
H9A H 0.837784 0.812425 1.175645 0.057 Uiso 1 1 calc R U . . .
H9B H 0.721121 0.881601 1.114946 0.057 Uiso 1 1 calc R U . . .
C7 C 0.8979(6) 0.2542(5) 0.6830(3) 0.0351(10) Uani 1 1 d . . . . .
O5 O 1.0305(6) -0.2001(5) 0.8366(5) 0.0898(18) Uani 1 1 d G . . . .
H5 H 1.106137 -0.208784 0.807489 0.135 Uiso 1 1 d DG U . . .
C12 C 0.7512(5) 0.6232(4) 0.8815(3) 0.0294(9) Uani 1 1 d . . . . .
C8 C 0.6298(6) 0.1513(5) 0.2611(4) 0.0368(11) Uani 1 1 d . . . . .
N5 N 0.6200(6) 0.3926(4) 1.0112(4) 0.0637(16) Uani 1 1 d . . . . .
H5A H 0.642403 0.443038 0.971939 0.076 Uiso 1 1 d R U . . .
H5B H 0.522926 0.391051 1.011120 0.076 Uiso 1 1 d R U . . .
C10 C 0.6570(5) 0.2648(4) 0.9769(3) 0.0325(10) Uani 1 1 d . . . . .
C1 C 0.8323(6) 0.2334(5) 0.5738(3) 0.0343(10) Uani 1 1 d . . . . .
C4 C 0.7020(6) 0.1829(5) 0.3694(3) 0.0365(11) Uani 1 1 d . . . . .
C9 C 0.7581(6) 0.1007(5) 0.9049(4) 0.0416(12) Uani 1 1 d . . . . .
N4 N 0.8516(7) 0.0316(5) 0.8537(5) 0.082(2) Uani 1 1 d . . . . .
H4A H 0.846573 -0.056758 0.845222 0.099 Uiso 1 1 calc R U . . .
H4B H 0.918090 0.074541 0.828379 0.099 Uiso 1 1 calc R U . . .
C3 C 0.6615(8) 0.2842(6) 0.4359(4) 0.0621(19) Uani 1 1 d . . . . .
H3 H 0.587541 0.339115 0.412563 0.075 Uiso 1 1 calc R U . . .
C2 C 0.7252(8) 0.3096(6) 0.5370(4) 0.0629(19) Uani 1 1 d . . . . .
H2 H 0.694049 0.381441 0.581858 0.075 Uiso 1 1 calc R U . . .
C5A C 0.8366(13) 0.1301(10) 0.4023(9) 0.041(3) Uani 0.6 1 d . . P A 1
H5AA H 0.885969 0.077438 0.355194 0.049 Uiso 0.6 1 calc R U P A 1
C6A C 0.8991(16) 0.1550(12) 0.5050(11) 0.042(3) Uani 0.6 1 d . . P A 1
H6A H 0.989537 0.116724 0.527279 0.051 Uiso 0.6 1 calc R U P A 1
C5B C 0.783(2) 0.0836(17) 0.4090(15) 0.041(3) Uani 0.4 1 d . . P A 2
H5BA H 0.794555 0.001124 0.365427 0.049 Uiso 0.4 1 calc R U P A 2
C6B C 0.845(2) 0.1068(17) 0.5088(15) 0.039(4) Uani 0.4 1 d . . P A 2
H6B H 0.895685 0.039386 0.535410 0.047 Uiso 0.4 1 calc R U 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 0.0181 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
3 -4 -5 0.0400
-4 -2 -3 0.0112
-1 -4 8 0.0114
1 4 -8 0.0286
4 2 2 0.0374
-4 4 4 0.0674
-3 6 -1 0.0571
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
O3 Co2 N8 99.07(13) . 2_666 ?
O3 Co2 N3 119.56(15) . 1_554 ?
O3 Co2 N2 114.45(15) . 2_656 ?
N3 Co2 N8 103.20(15) 1_554 2_666 ?
N2 Co2 N8 110.36(15) 2_656 2_666 ?
N2 Co2 N3 108.85(15) 2_656 1_554 ?
O2 Co1 N6 97.79(14) . . ?
O2 Co1 N7 125.67(15) . 2_767 ?
O2 Co1 N1 108.71(15) . . ?
N6 Co1 N1 110.00(15) . . ?
N7 Co1 N6 105.63(14) 2_767 . ?
N7 Co1 N1 107.97(15) 2_767 . ?
C8 O3 Co2 105.1(3) . . ?
C7 O2 Co1 118.8(3) . . ?
C11 N8 Co2 126.2(3) . 2_666 ?
C11 N8 C12 103.3(3) . . ?
C12 N8 Co2 130.5(3) . 2_666 ?
N7 N6 Co1 122.9(2) . . ?
C12 N6 Co1 128.6(3) . . ?
C12 N6 N7 105.3(3) . . ?
N2 N3 Co2 123.8(3) . 1_556 ?
C10 N3 Co2 130.5(3) . 1_556 ?
C10 N3 N2 105.0(3) . . ?
N6 N7 Co1 116.6(2) . 2_767 ?
C11 N7 Co1 130.1(3) . 2_767 ?
C11 N7 N6 105.1(3) . . ?
C10 N1 Co1 127.9(3) . . ?
C10 N1 C9 102.4(4) . . ?
C9 N1 Co1 129.2(3) . . ?
N3 N2 Co2 122.1(3) . 2_656 ?
C9 N2 Co2 128.9(3) . 2_656 ?
C9 N2 N3 105.9(4) . . ?
N7 C11 N8 113.1(4) . . ?
N7 C11 N9 123.4(4) . . ?
N9 C11 N8 123.5(4) . . ?
H10A N10 H10B 120.0 . . ?
C12 N10 H10A 120.0 . . ?
C12 N10 H10B 120.0 . . ?
C11 N9 H9A 120.0 . . ?
C11 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
O2 C7 C1 116.6(4) . . ?
O1 C7 O2 123.2(4) . . ?
O1 C7 C1 120.2(4) . . ?
N6 C12 N8 113.2(4) . . ?
N6 C12 N10 123.6(4) . . ?
N10 C12 N8 123.2(4) . . ?
O3 C8 C4 117.3(4) . . ?
O4 C8 O3 120.7(4) . . ?
O4 C8 C4 122.0(4) . . ?
H5A N5 H5B 108.6 . . ?
C10 N5 H5A 108.8 . . ?
C10 N5 H5B 110.7 . . ?
N3 C10 N1 114.3(4) . . ?
N3 C10 N5 122.2(4) . . ?
N1 C10 N5 123.5(4) . . ?
C2 C1 C7 122.5(4) . . ?
C2 C1 C6B 116.5(8) . . ?
C6A C1 C7 120.1(7) . . ?
C6A C1 C2 116.2(7) . . ?
C6B C1 C7 118.3(9) . . ?
C3 C4 C8 121.8(4) . . ?
C3 C4 C5A 116.3(6) . . ?
C3 C4 C5B 117.2(9) . . ?
C5A C4 C8 120.3(6) . . ?
C5B C4 C8 118.7(9) . . ?
N2 C9 N1 112.5(4) . . ?
N2 C9 N4 125.3(4) . . ?
N4 C9 N1 122.2(5) . . ?
C9 N4 H4A 120.0 . . ?
C9 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C4 C3 H3 119.3 . . ?
C4 C3 C2 121.4(5) . . ?
C2 C3 H3 119.3 . . ?
C1 C2 C3 121.3(5) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C5A H5AA 120.2 . . ?
C4 C5A C6A 119.7(10) . . ?
C6A C5A H5AA 120.2 . . ?
C1 C6A C5A 121.1(11) . . ?
C1 C6A H6A 119.4 . . ?
C5A C6A H6A 119.4 . . ?
C4 C5B H5BA 119.9 . . ?
C6B C5B C4 120.2(15) . . ?
C6B C5B H5BA 119.9 . . ?
C1 C6B H6B 120.1 . . ?
C5B C6B C1 119.7(15) . . ?
C5B C6B H6B 120.1 . . ?
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
Co2 O3 1.974(3) . ?
Co2 N8 2.028(3) 2_666 ?
Co2 N3 1.990(4) 1_554 ?
Co2 N2 1.990(4) 2_656 ?
Co1 O2 1.963(3) . ?
Co1 N6 2.009(3) . ?
Co1 N7 1.989(4) 2_767 ?
Co1 N1 2.011(4) . ?
O3 C8 1.286(5) . ?
O2 C7 1.279(5) . ?
O1 C7 1.235(6) . ?
N8 C11 1.352(5) . ?
N8 C12 1.355(5) . ?
N6 N7 1.425(5) . ?
N6 C12 1.327(5) . ?
N3 N2 1.410(5) . ?
N3 C10 1.315(6) . ?
N7 C11 1.333(5) . ?
O4 C8 1.239(6) . ?
N1 C10 1.335(6) . ?
N1 C9 1.371(6) . ?
N2 C9 1.315(6) . ?
C11 N9 1.333(6) . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N10 C12 1.345(6) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
C7 C1 1.490(6) . ?
O5 H5 0.8497 . ?
C8 C4 1.484(6) . ?
N5 H5A 0.8646 . ?
N5 H5B 0.8657 . ?
N5 C10 1.374(6) . ?
C1 C2 1.367(7) . ?
C1 C6A 1.365(15) . ?
C1 C6B 1.435(19) . ?
C4 C3 1.351(7) . ?
C4 C5A 1.390(13) . ?
C4 C5B 1.429(19) . ?
C9 N4 1.337(6) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C3 H3 0.9500 . ?
C3 C2 1.379(7) . ?
C2 H2 0.9500 . ?
C5A H5AA 0.9500 . ?
C5A C6A 1.398(18) . ?
C6A H6A 0.9500 . ?
C5B H5BA 0.9500 . ?
C5B C6B 1.36(3) . ?
C6B H6B 0.9500 . ?
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
Co2 O3 C8 O4 2.6(6) . . . . ?
Co2 O3 C8 C4 -176.9(4) . . . . ?
Co2 N8 C11 N7 178.9(3) 2_666 . . . ?
Co2 N8 C11 N9 1.1(7) 2_666 . . . ?
Co2 N8 C12 N6 -178.7(3) 2_666 . . . ?
Co2 N8 C12 N10 -0.1(7) 2_666 . . . ?
Co2 N3 N2 Co2 28.4(5) 1_556 . . 2_656 ?
Co2 N3 N2 C9 -170.1(3) 1_556 . . . ?
Co2 N3 C10 N1 170.2(3) 1_556 . . . ?
Co2 N3 C10 N5 -11.1(7) 1_556 . . . ?
Co2 N2 C9 N1 158.1(3) 2_656 . . . ?
Co2 N2 C9 N4 -22.5(9) 2_656 . . . ?
Co1 O2 C7 O1 -10.3(7) . . . . ?
Co1 O2 C7 C1 168.4(3) . . . . ?
Co1 N6 N7 Co1 46.9(4) . . . 2_767 ?
Co1 N6 N7 C11 -161.4(3) . . . . ?
Co1 N6 C12 N8 159.8(3) . . . . ?
Co1 N6 C12 N10 -18.9(7) . . . . ?
Co1 N7 C11 N8 146.5(3) 2_767 . . . ?
Co1 N7 C11 N9 -35.8(7) 2_767 . . . ?
Co1 N1 C10 N3 -173.3(3) . . . . ?
Co1 N1 C10 N5 8.0(7) . . . . ?
Co1 N1 C9 N2 173.9(3) . . . . ?
Co1 N1 C9 N4 -5.4(8) . . . . ?
O3 C8 C4 C3 -5.0(8) . . . . ?
O3 C8 C4 C5A -170.3(6) . . . . ?
O3 C8 C4 C5B 157.5(9) . . . . ?
O2 C7 C1 C2 -6.8(8) . . . . ?
O2 C7 C1 C6A 160.2(7) . . . . ?
O2 C7 C1 C6B -167.5(10) . . . . ?
O1 C7 C1 C2 172.0(6) . . . . ?
O1 C7 C1 C6A -21.0(9) . . . . ?
O1 C7 C1 C6B 11.3(11) . . . . ?
N6 N7 C11 N8 0.1(5) . . . . ?
N6 N7 C11 N9 177.9(5) . . . . ?
N3 N2 C9 N1 -1.7(6) . . . . ?
N3 N2 C9 N4 177.6(6) . . . . ?
N7 N6 C12 N8 -0.3(5) . . . . ?
N7 N6 C12 N10 -178.9(5) . . . . ?
O4 C8 C4 C3 175.5(6) . . . . ?
O4 C8 C4 C5A 10.2(9) . . . . ?
O4 C8 C4 C5B -22.0(11) . . . . ?
N2 N3 C10 N1 -0.2(5) . . . . ?
N2 N3 C10 N5 178.5(5) . . . . ?
C11 N8 C12 N6 0.3(5) . . . . ?
C11 N8 C12 N10 179.0(5) . . . . ?
C7 C1 C2 C3 -177.1(6) . . . . ?
C7 C1 C6A C5A 177.7(8) . . . . ?
C7 C1 C6B C5B 178.7(13) . . . . ?
C12 N8 C11 N7 -0.3(5) . . . . ?
C12 N8 C11 N9 -178.0(5) . . . . ?
C12 N6 N7 Co1 -151.6(3) . . . 2_767 ?
C12 N6 N7 C11 0.1(5) . . . . ?
C8 C4 C3 C2 177.6(6) . . . . ?
C8 C4 C5A C6A -176.7(8) . . . . ?
C8 C4 C5B C6B -176.9(13) . . . . ?
C10 N3 N2 Co2 -160.4(3) . . . 2_656 ?
C10 N3 N2 C9 1.2(5) . . . . ?
C10 N1 C9 N2 1.6(6) . . . . ?
C10 N1 C9 N4 -177.8(6) . . . . ?
C4 C3 C2 C1 0.2(12) . . . . ?
C4 C5A C6A C1 -1.7(16) . . . . ?
C4 C5B C6B C1 -2(2) . . . . ?
C9 N1 C10 N3 -0.7(5) . . . . ?
C9 N1 C10 N5 -179.5(5) . . . . ?
C3 C4 C5A C6A 17.1(12) . . . . ?
C3 C4 C5B C6B -13.6(19) . . . . ?
C2 C1 C6A C5A -14.4(14) . . . . ?
C2 C1 C6B C5B 17(2) . . . . ?
C5A C4 C3 C2 -16.5(11) . . . . ?
C6A C1 C2 C3 15.4(11) . . . . ?
C5B C4 C3 C2 14.8(13) . . . . ?
C6B C1 C2 C3 -16.1(13) . . . . ?
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
2.9713 -4.4112 -4.5833 -0.1254 0.1506 0.9806
-4.2980 -2.3649 -2.5349 -0.6490 0.7607 -0.0090
-1.2439 -3.9177 8.1971 0.7490 0.6395 -0.1731
1.3637 3.7625 -8.2830 -0.7443 -0.6356 0.2048
4.4846 2.1602 2.3228 0.6480 -0.7593 0.0589
-3.5990 4.1650 4.3170 0.0400 -0.0505 -0.9979
-2.9899 5.8782 -0.5014 -0.4057 -0.3435 -0.8470
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 -0.681 0.089 0.500 428.5 102.0 '2 C3H7NO,2 H2O'
