#------------------------------------------------------------------------------
#$Date: 2020-10-06 14:50:35 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258140 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240746.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_7240746
loop_
_publ_author_name
'Villamizar-Delgado, Stephanny'
'Porras-Osorio, Laura M.'
'Piñeros, Octavio'
'Ellena, Javier'
'Balcazar, Norman'
'Varela-Miranda, Ruben E.'
'D'Vries, Richard F.'
_publ_section_title
;
 Biguanide--transition metals complexes as potential drug for
 hyperglycemia treatment
;
_journal_issue                   38
_journal_name_full               'RSC Advances'
_journal_page_first              22856
_journal_page_last               22863
_journal_paper_doi               10.1039/D0RA04059B
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C12 H33 Co N15, 2(Cl), H2 O'
_chemical_formula_sum            'C12 H35 Cl2 Co N15 O'
_chemical_formula_weight         535.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-23 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.376(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.470(2)
_cell_length_b                   8.5892(6)
_cell_length_c                   17.3656(13)
_cell_measurement_reflns_used    6557
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9620
_cell_measurement_theta_min      2.6460
_cell_volume                     5367.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.00   1.00  275.00    --   27.63  54.00-180.00  187
  2  ω    -69.00 118.00   1.00  275.00    --   27.63  54.00-150.00  187
  3  ω    -69.00 118.00   1.00  275.00    --   27.63  54.00  30.00  187
  4  ω    -69.00 113.00   1.00  275.00    --   27.63  54.00 120.00  182
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0192036000
_diffrn_orient_matrix_UB_12      0.0184253000
_diffrn_orient_matrix_UB_13      -0.0075226000
_diffrn_orient_matrix_UB_21      -0.0043651000
_diffrn_orient_matrix_UB_22      -0.0790428000
_diffrn_orient_matrix_UB_23      0.0061144000
_diffrn_orient_matrix_UB_31      0.0003586000
_diffrn_orient_matrix_UB_32      0.0152028000
_diffrn_orient_matrix_UB_33      0.0402518000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1201
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38196
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light red'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       prism
_exptl_crystal_F_000             2248
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6485
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0601
_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)+(0.0581P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3740
_reflns_number_total             6485
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra04059b2.cif
_cod_data_source_block           Co-metf1
_cod_depositor_comments
'Adding full bibliography for 7240746--7240749.cif.'
_cod_database_code               7240746
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C12 H36 N15 O6 Cl3 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   0.780
_shelx_estimated_absorpt_t_min   0.722
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O1(H1A,H1B)
2.b Rotating group:
 N2(H2A,H2B), N12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 N3(H3), N8(H8), N13(H13)
2.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C7(H7C,H7D,H7E), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C12(H12C,
 H12D,H12E), C11(H11A,H11B,H11C)
;
_olex2_date_sample_data_collection 2019-01-11
_olex2_submission_original_sample_id MFnCo1
_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 1.402
_oxdiff_exptl_absorpt_empirical_full_min 0.907
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Co01 Co 0.64718(2) 0.53306(6) 0.33437(3) 0.03345(15) Uani 1 1 d . . . . .
Cl1 Cl 0.66033(3) 0.76839(13) 0.62616(7) 0.0626(3) Uani 1 1 d . . . . .
Cl2 Cl 0.70026(3) 0.05600(15) 0.41814(7) 0.0670(3) Uani 1 1 d . . . . .
N6 N 0.67132(8) 0.5654(4) 0.43840(18) 0.0372(7) Uani 1 1 d . . . . .
N11 N 0.66187(9) 0.7362(4) 0.30773(19) 0.0392(7) Uani 1 1 d . . . . .
N10 N 0.69195(9) 0.4389(4) 0.3124(2) 0.0406(8) Uani 1 1 d . . . . .
N1 N 0.62913(9) 0.3333(4) 0.35948(19) 0.0402(7) Uani 1 1 d . . . . .
N5 N 0.60245(8) 0.6183(4) 0.35979(18) 0.0370(7) Uani 1 1 d . . . . .
N9 N 0.75281(8) 0.3475(4) 0.33098(18) 0.0444(8) Uani 1 1 d . . . . .
N3 N 0.56681(8) 0.3988(3) 0.33378(19) 0.0417(7) Uani 1 1 d . . . . .
H3 H 0.545645 0.364701 0.310850 0.050 Uiso 1 1 calc R . . . .
N4 N 0.53851(8) 0.6349(4) 0.3484(2) 0.0481(8) Uani 1 1 d . . . . .
N8 N 0.73063(9) 0.4811(4) 0.42872(18) 0.0479(8) Uani 1 1 d . . . . .
H8 H 0.753163 0.475719 0.452724 0.057 Uiso 1 1 calc R . . . .
N15 N 0.62452(9) 0.5080(4) 0.22815(19) 0.0437(8) Uani 1 1 d . . . . .
O1 O 0.62758(9) -0.0926(4) 0.4592(2) 0.0701(9) Uani 1 1 d . . . . .
H1A H 0.648625 -0.053722 0.455112 0.105 Uiso 1 1 d G . . . .
H1B H 0.630708 -0.132760 0.504654 0.105 Uiso 1 1 d G . . . .
N13 N 0.61709(10) 0.7690(4) 0.1984(2) 0.0542(9) Uani 1 1 d . . . . .
H13 H 0.602554 0.835042 0.171471 0.065 Uiso 1 1 calc R . . . .
C6 C 0.72393(9) 0.4204(4) 0.3548(2) 0.0348(8) Uani 1 1 d . . . . .
C2 C 0.57029(9) 0.5531(4) 0.3483(2) 0.0337(8) Uani 1 1 d . . . . .
C5 C 0.70548(10) 0.5495(4) 0.4687(2) 0.0396(9) Uani 1 1 d . . . . .
N2 N 0.58264(10) 0.1477(4) 0.3628(2) 0.0633(11) Uani 1 1 d . . . . .
H2A H 0.599979 0.096571 0.392621 0.076 Uiso 1 1 d GR . . . .
H2B H 0.563069 0.150850 0.385357 0.076 Uiso 1 1 d GR . . . .
C1 C 0.59497(10) 0.2934(4) 0.3534(2) 0.0402(9) Uani 1 1 d . . . . .
N12 N 0.64889(11) 0.9808(4) 0.2552(2) 0.0633(10) Uani 1 1 d . . . . .
H12A H 0.635080 1.022673 0.214935 0.076 Uiso 1 1 d GR . . . .
H12B H 0.642935 1.022010 0.297114 0.076 Uiso 1 1 d GR . . . .
C9 C 0.64356(11) 0.8265(5) 0.2560(2) 0.0454(9) Uani 1 1 d . . . . .
N14 N 0.59092(11) 0.5849(5) 0.1090(2) 0.0693(11) Uani 1 1 d . . . . .
N7 N 0.71968(13) 0.5948(6) 0.5409(2) 0.0743(15) Uani 1 1 d . . . . .
C10 C 0.61177(11) 0.6143(6) 0.1798(2) 0.0484(10) Uani 1 1 d . . . . .
C3 C 0.50500(11) 0.5648(5) 0.3668(3) 0.0647(13) Uani 1 1 d . . . . .
H3A H 0.487231 0.553322 0.319908 0.097 Uiso 1 1 calc GR . . . .
H3B H 0.494783 0.630125 0.402876 0.097 Uiso 1 1 calc GR . . . .
H3C H 0.510722 0.464374 0.389951 0.097 Uiso 1 1 calc GR . . . .
C7 C 0.78750(11) 0.3180(6) 0.3816(3) 0.0676(13) Uani 1 1 d . . . . .
H7C H 0.800480 0.414451 0.393567 0.101 Uiso 1 1 calc GR . . . .
H7D H 0.802435 0.249291 0.356028 0.101 Uiso 1 1 calc GR . . . .
H7E H 0.782689 0.270597 0.429049 0.101 Uiso 1 1 calc GR . . . .
C8 C 0.74821(13) 0.2800(6) 0.2540(3) 0.0761(16) Uani 1 1 d . . . . .
H8A H 0.729351 0.201083 0.249524 0.114 Uiso 1 1 calc GR . . . .
H8B H 0.771263 0.234489 0.245572 0.114 Uiso 1 1 calc GR . . . .
H8C H 0.740960 0.359594 0.215758 0.114 Uiso 1 1 calc GR . . . .
C4 C 0.53962(13) 0.8038(5) 0.3499(3) 0.0731(15) Uani 1 1 d . . . . .
H4A H 0.548490 0.838763 0.402084 0.110 Uiso 1 1 calc GR . . . .
H4B H 0.515097 0.844149 0.332738 0.110 Uiso 1 1 calc GR . . . .
H4C H 0.556005 0.840242 0.315736 0.110 Uiso 1 1 calc GR . . . .
C12 C 0.57610(14) 0.4296(7) 0.0909(3) 0.091(2) Uani 1 1 d . . . . .
H12C H 0.594996 0.365018 0.074952 0.137 Uiso 1 1 calc GR . . . .
H12D H 0.555252 0.435751 0.049373 0.137 Uiso 1 1 calc GR . . . .
H12E H 0.568250 0.385581 0.136333 0.137 Uiso 1 1 calc GR . . . .
C11 C 0.5941(2) 0.6857(9) 0.0423(3) 0.128(3) Uani 1 1 d . . . . .
H11A H 0.571368 0.742592 0.027736 0.192 Uiso 1 1 calc GR . . . .
H11B H 0.598736 0.623130 -0.000877 0.192 Uiso 1 1 calc GR . . . .
H11C H 0.614261 0.757407 0.056432 0.192 Uiso 1 1 calc GR . . . .
H5 H 0.6037(8) 0.702(3) 0.3760(16) 0.007(8) Uiso 1 1 d . . . . .
H11 H 0.6788(10) 0.781(4) 0.342(2) 0.039(11) Uiso 1 1 d . . . . .
H6 H 0.6588(11) 0.613(4) 0.468(2) 0.049(12) Uiso 1 1 d . . . . .
H1 H 0.6477(12) 0.265(5) 0.378(2) 0.064(14) Uiso 1 1 d . . . . .
H15 H 0.6232(13) 0.413(5) 0.211(3) 0.074(16) Uiso 1 1 d . . . . .
H10 H 0.6894(9) 0.396(4) 0.2787(18) 0.015(9) Uiso 1 1 d . . . . .
H7A H 0.7077(14) 0.636(6) 0.567(3) 0.073(17) Uiso 1 1 d . . . . .
H7B H 0.7398(12) 0.570(5) 0.558(2) 0.052(14) 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 0.0033 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'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
8 -12 4 0.0065
3 2 -24 0.0672
-10 12 2 0.0506
-36 8 8 0.0467
-36 8 -3 0.0033
-28 6 -14 0.0409
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
N6 Co01 N11 89.53(14) . . ?
N6 Co01 N10 88.48(14) . . ?
N6 Co01 N1 92.17(13) . . ?
N6 Co01 N5 90.29(13) . . ?
N6 Co01 N15 177.16(14) . . ?
N11 Co01 N10 93.20(14) . . ?
N11 Co01 N1 176.27(14) . . ?
N11 Co01 N5 89.40(13) . . ?
N11 Co01 N15 87.89(15) . . ?
N1 Co01 N10 90.17(14) . . ?
N5 Co01 N10 177.12(14) . . ?
N5 Co01 N1 87.27(13) . . ?
N5 Co01 N15 90.86(14) . . ?
N15 Co01 N10 90.49(14) . . ?
N15 Co01 N1 90.48(15) . . ?
Co01 N6 H6 116(3) . . ?
C5 N6 Co01 130.2(3) . . ?
C5 N6 H6 113(3) . . ?
Co01 N11 H11 115(2) . . ?
C9 N11 Co01 125.9(3) . . ?
C9 N11 H11 116(2) . . ?
Co01 N10 H10 113(3) . . ?
C6 N10 Co01 131.4(3) . . ?
C6 N10 H10 114(3) . . ?
Co01 N1 H1 113(3) . . ?
C1 N1 Co01 126.0(3) . . ?
C1 N1 H1 121(3) . . ?
Co01 N5 H5 116(2) . . ?
C2 N5 Co01 126.2(3) . . ?
C2 N5 H5 117(2) . . ?
C6 N9 C7 123.2(3) . . ?
C6 N9 C8 119.5(3) . . ?
C7 N9 C8 117.0(3) . . ?
C2 N3 H3 118.0 . . ?
C2 N3 C1 123.9(3) . . ?
C1 N3 H3 118.0 . . ?
C2 N4 C3 122.6(3) . . ?
C2 N4 C4 119.8(3) . . ?
C3 N4 C4 115.8(3) . . ?
C6 N8 H8 116.3 . . ?
C5 N8 H8 116.3 . . ?
C5 N8 C6 127.3(3) . . ?
Co01 N15 H15 115(3) . . ?
C10 N15 Co01 127.6(3) . . ?
C10 N15 H15 117(3) . . ?
H1A O1 H1B 104.5 . . ?
C9 N13 H13 117.3 . . ?
C9 N13 C10 125.3(4) . . ?
C10 N13 H13 117.3 . . ?
N10 C6 N9 124.3(3) . . ?
N10 C6 N8 119.8(3) . . ?
N9 C6 N8 115.8(3) . . ?
N5 C2 N3 120.8(3) . . ?
N5 C2 N4 122.2(3) . . ?
N3 C2 N4 117.0(3) . . ?
N6 C5 N8 121.7(3) . . ?
N6 C5 N7 123.9(4) . . ?
N7 C5 N8 114.3(4) . . ?
H2A N2 H2B 108.5 . . ?
C1 N2 H2A 108.5 . . ?
C1 N2 H2B 109.9 . . ?
N1 C1 N3 121.6(3) . . ?
N1 C1 N2 125.3(4) . . ?
N2 C1 N3 113.1(3) . . ?
H12A N12 H12B 108.3 . . ?
C9 N12 H12A 110.6 . . ?
C9 N12 H12B 109.7 . . ?
N11 C9 N13 121.2(4) . . ?
N11 C9 N12 122.9(4) . . ?
N12 C9 N13 115.9(4) . . ?
C10 N14 C12 120.0(4) . . ?
C10 N14 C11 120.0(5) . . ?
C12 N14 C11 116.4(5) . . ?
C5 N7 H7A 121(4) . . ?
C5 N7 H7B 118(3) . . ?
H7A N7 H7B 120(5) . . ?
N15 C10 N13 121.0(4) . . ?
N15 C10 N14 123.5(4) . . ?
N14 C10 N13 115.4(4) . . ?
N4 C3 H3A 109.5 . . ?
N4 C3 H3B 109.5 . . ?
N4 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N9 C7 H7C 109.5 . . ?
N9 C7 H7D 109.5 . . ?
N9 C7 H7E 109.5 . . ?
H7C C7 H7D 109.5 . . ?
H7C C7 H7E 109.5 . . ?
H7D C7 H7E 109.5 . . ?
N9 C8 H8A 109.5 . . ?
N9 C8 H8B 109.5 . . ?
N9 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C4 H4A 109.5 . . ?
N4 C4 H4B 109.5 . . ?
N4 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N14 C12 H12C 109.5 . . ?
N14 C12 H12D 109.5 . . ?
N14 C12 H12E 109.5 . . ?
H12C C12 H12D 109.5 . . ?
H12C C12 H12E 109.5 . . ?
H12D C12 H12E 109.5 . . ?
N14 C11 H11A 109.5 . . ?
N14 C11 H11B 109.5 . . ?
N14 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Co01 N6 1.897(3) . ?
Co01 N11 1.904(3) . ?
Co01 N10 1.916(3) . ?
Co01 N1 1.913(3) . ?
Co01 N5 1.904(3) . ?
Co01 N15 1.906(3) . ?
N6 C5 1.278(5) . ?
N6 H6 0.85(4) . ?
N11 C9 1.288(5) . ?
N11 H11 0.87(4) . ?
N10 C6 1.284(5) . ?
N10 H10 0.68(3) . ?
N1 C1 1.280(5) . ?
N1 H1 0.91(4) . ?
N5 C2 1.286(4) . ?
N5 H5 0.77(3) . ?
N9 C6 1.347(4) . ?
N9 C7 1.441(5) . ?
N9 C8 1.441(5) . ?
N3 H3 0.8600 . ?
N3 C2 1.351(4) . ?
N3 C1 1.370(4) . ?
N4 C2 1.356(4) . ?
N4 C3 1.444(5) . ?
N4 C4 1.452(5) . ?
N8 H8 0.8600 . ?
N8 C6 1.371(4) . ?
N8 C5 1.369(4) . ?
N15 C10 1.276(5) . ?
N15 H15 0.87(5) . ?
O1 H1A 0.8505 . ?
O1 H1B 0.8519 . ?
N13 H13 0.8600 . ?
N13 C9 1.365(5) . ?
N13 C10 1.374(5) . ?
C5 N7 1.334(5) . ?
N2 H2A 0.8689 . ?
N2 H2B 0.8690 . ?
N2 C1 1.348(5) . ?
N12 H12A 0.8697 . ?
N12 H12B 0.8688 . ?
N12 C9 1.340(5) . ?
N14 C10 1.360(5) . ?
N14 C12 1.454(7) . ?
N14 C11 1.466(7) . ?
N7 H7A 0.76(5) . ?
N7 H7B 0.77(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C7 H7C 0.9600 . ?
C7 H7D 0.9600 . ?
C7 H7E 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12C 0.9600 . ?
C12 H12D 0.9600 . ?
C12 H12E 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
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
8.2754 -11.6791 4.3374 -0.4067 0.9135 -0.0000
3.4734 2.4481 -23.8523 0.1578 -0.3545 -0.9216
-9.8648 11.8674 2.0069 0.3930 -0.8827 0.2577
-35.9412 8.3155 7.5904 0.7863 -0.4540 0.4191
-36.2370 8.1147 -2.7420 0.8660 -0.5000 0.0000
-28.3392 6.0411 -13.9256 0.7603 -0.4389 -0.4789
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 0.500 -0.985 384.4 121.4 H2O
2 0.500 0.000 0.517 384.4 121.4 H2O
