#------------------------------------------------------------------------------
#$Date: 2026-05-21 00:34:38 +0200 (Thu 21 de May de 2026) $
#$Revision: 306050 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252002.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_7252002
loop_
_publ_author_name
'Kukreja, Manish'
'Shaheen, Saman'
'Ahmad, Tokeer'
'Ahmad, Musheer'
'Lee, Nohyun'
'ASTAKALA, ANIL KUMAR'
'Haq, Nazrul'
'Saleh, Na'il'
'Siddiqui, Kafeel Ahmad'
_publ_section_title
;
 Layered sql-Type Cobalt Triazine--Carboxylate MOF for Enhanced
 Pseudocapacitance and Visible-Light Hydrogen Evolution
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D6CE00222F
_journal_year                    2026
_chemical_formula_moiety         '0.5(C48 H80 Co6 N12 O52), 2(H2 O)'
_chemical_formula_sum            'C24 H44 Co3 N6 O28'
_chemical_formula_weight         1041.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-01-20 deposited with the CCDC.	2026-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.4735(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.88510(17)
_cell_length_b                   7.94529(11)
_cell_length_c                   21.6352(3)
_cell_measurement_reflns_used    18946
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.3210
_cell_measurement_theta_min      2.0020
_cell_volume                     2039.27(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.9479
_diffrn_measured_fraction_theta_max 0.9479
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  54.00   0.50    3.00    --  -11.09  37.00 -30.00  160
  2  ω     31.00  56.00   0.50    3.00    --  -11.09  57.00  60.00   50
  3  ω     23.00  76.00   0.50    3.00    --   10.70  37.00  90.00  106
  4  ω     -3.00  26.00   0.50    3.00    --  -11.09  57.00  60.00   58
  5  ω     -4.00  77.00   0.50    3.00    --   10.70  37.00 -90.00  162
  6  ω    -22.00  46.00   0.50    3.00    --   10.70 -99.00 -30.00  136
  7  ω     22.00  48.00   0.50    3.00    --   10.70-125.00 -90.00   52
  8  ω     27.00  56.00   0.50    3.00    --   10.70-125.00-150.00   58
  9  ω     20.00  56.00   0.50    3.00    --   10.70-125.00-180.00   72
 10  ω    -13.00  24.00   0.50    3.00    --  -11.09 -99.00-120.00   74
 11  ω     -9.00  17.00   0.50    3.00    --  -11.09 -99.00   0.00   52
 12  ω     12.00  61.00   0.50    3.00    --   10.70-125.00  60.00   98
 13  ω    -42.00  43.00   0.50    3.00    --   10.70 -92.00 106.00  170
 14  ω    -42.00  21.00   0.50    3.00    --  -11.09 -92.00 106.00  126
 15  ω    -62.00   5.00   0.50    3.00    --   10.70 -19.00 -30.00  134
 16  ω    -43.00  20.00   0.50    3.00    --  -11.09  92.00-140.00  126
 17  ω    -83.00 -37.00   0.50    3.00    --  -11.09 -19.00 -30.00   92
 18  ω    -62.00   5.00   0.50    3.00    --   10.70 -19.00 120.00  134
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0258491000
_diffrn_orient_matrix_UB_12      0.0788529000
_diffrn_orient_matrix_UB_13      0.0051256000
_diffrn_orient_matrix_UB_21      -0.0084647000
_diffrn_orient_matrix_UB_22      -0.0237865000
_diffrn_orient_matrix_UB_23      0.0309692000
_diffrn_orient_matrix_UB_31      0.0532468000
_diffrn_orient_matrix_UB_32      0.0344906000
_diffrn_orient_matrix_UB_33      0.0096352000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30888
_diffrn_reflns_theta_full        27.3928
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.89
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.310
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
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    1.6959
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072.8439
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.1309
_refine_diff_density_min         -0.4988
_refine_diff_density_rms         0.1026
_refine_ls_d_res_high            0.7724
_refine_ls_d_res_low             10.7977
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4400
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0481
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0867P)²+1.4846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -15
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -12
_reflns_number_gt                3837
_reflns_number_total             4400
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d6ce00222f2.cif
_cod_data_source_block           MM09
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7252002
_chemical_oxdiff_formula         'C48 H72 Co6 N16 O56 '
_diffrn_oxdiff_digest_frames
;
0195e9f88c3c97218370e851411649b15301860a8a0
;
_diffrn_oxdiff_digest_hkl
;
018cc79dc2ae72637dc3b268386e69edca37fb
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3. Others
 Fixed Sof: O15(0.5) H15a(0.5) H15b(0.5) O14(0.5) H14a(0.5) H14b(0.5)
4.a Free rotating group:
 O14(H14a,H14b), O15(H15a,H15b)
4.b Rotating group:
 O13(H13a,H13b), O12(H12a,H12b)
4.c Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C9(H9a,H9b), C5(H5a,H5b), C10(H10c,H10d), C2(H2a,H2b), C6(H6a,H6b)
;
_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 1.171
_oxdiff_exptl_absorpt_empirical_full_min 0.835
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Co1 Co 1.0 0.5 0.5 0.02230(16) Uani 1.000000 2 S T P
Co2 Co 0.80749(3) 0.75515(4) 0.447008(16) 0.02560(15) Uani 1.000000 1 . . .
O10 O 0.96907(17) 0.7656(2) 0.49957(10) 0.0260(4) Uani 1.000000 1 . . .
O11 O 1.11672(17) 0.4810(2) 0.58078(9) 0.0254(4) Uani 1.000000 1 . . .
O4 O 0.53102(18) 0.5228(2) 0.91865(9) 0.0330(4) Uani 1.000000 1 . . .
O5 O 0.37534(18) 0.6309(3) 0.87213(9) 0.0372(5) Uani 1.000000 1 . . .
O2 O 0.87266(16) 0.4600(3) 0.55319(9) 0.0341(4) Uani 1.000000 1 . . .
O1 O 0.73689(17) 0.6374(3) 0.51970(10) 0.0392(5) Uani 1.000000 1 . . .
O9 O 0.6487(2) -0.0081(3) 0.61076(10) 0.0406(5) Uani 1.000000 1 . . .
O3 O 0.70410(19) 0.4321(3) 0.74209(10) 0.0431(5) Uani 1.000000 1 . . .
O6 O 0.4831(2) -0.0039(3) 0.79410(10) 0.0404(5) Uani 1.000000 1 . . .
O13 O 0.7645(2) 0.9898(2) 0.48290(10) 0.0404(5) Uani 1.000000 1 . . .
O7 O 0.2514(2) -0.2755(3) 0.58677(11) 0.0437(6) Uani 1.000000 1 . . .
N2 N 0.59366(19) 0.2156(3) 0.76988(10) 0.0258(5) Uani 1.000000 1 . . .
N3 N 0.56015(18) -0.0067(3) 0.70090(10) 0.0251(5) Uani 1.000000 1 . . .
O12 O 0.6591(2) 0.7268(3) 0.39479(12) 0.0453(6) Uani 1.000000 1 . . .
N1 N 0.67829(19) 0.2147(3) 0.67519(10) 0.0260(5) Uani 1.000000 1 . . .
C4 C 0.6619(2) 0.2967(3) 0.72980(12) 0.0273(5) Uani 1.000000 1 . . .
C12 C 0.6307(2) 0.0619(3) 0.65896(11) 0.0263(5) Uani 1.000000 1 . . .
C7 C 0.4600(2) 0.5341(3) 0.87375(12) 0.0281(5) Uani 1.000000 1 . . .
C3 C 0.7542(2) 0.2951(4) 0.63258(12) 0.0292(5) Uani 1.000000 1 . . .
O8 O 0.3728(3) -0.4273(3) 0.64504(18) 0.0953(14) Uani 1.000000 1 . . .
C8 C 0.5413(2) 0.0630(3) 0.75778(11) 0.0257(5) Uani 1.000000 1 . . .
C1 C 0.7747(2) 0.5166(3) 0.55218(12) 0.0286(6) Uani 1.000000 1 . . .
C9 C 0.5036(2) -0.1666(3) 0.68393(13) 0.0317(6) Uani 1.000000 1 . . .
C5 C 0.5720(2) 0.3038(3) 0.82770(12) 0.0295(5) Uani 1.000000 1 . . .
C10 C 0.3976(3) -0.1329(4) 0.64391(15) 0.0389(7) Uani 1.000000 1 . . .
C2 C 0.6953(2) 0.4293(4) 0.59384(15) 0.0410(7) Uani 1.000000 1 . . .
O14 O 0.5143(3) 0.8176(7) 0.49436(18) 0.0377(10) Uani 0.500000 1 . . .
C6 C 0.4771(3) 0.4280(4) 0.81757(13) 0.0406(7) Uani 1.000000 1 . . .
C11 C 0.3369(3) -0.2920(4) 0.62357(16) 0.0411(7) Uani 1.000000 1 . . .
O15 O 0.2308(5) 0.6995(11) 0.7658(2) 0.081(2) Uani 0.500000 1 . . .
H13a H 0.794(2) 0.9995(16) 0.5196(5) 0.0606(8) Uiso 1.000000 1 GR . .
H13b H 0.6938(4) 0.9933(15) 0.4870(14) 0.0606(8) Uiso 1.000000 1 GR . .
H12a H 0.6043(3) 0.756(4) 0.4160(5) 0.0679(9) Uiso 1.000000 1 GR . .
H12b H 0.6482(13) 0.6228(5) 0.3874(12) 0.0679(9) Uiso 1.000000 1 GR . .
H3a H 0.8176(2) 0.3447(4) 0.65637(12) 0.0350(7) Uiso 1.000000 1 R . .
H3b H 0.7833(2) 0.2102(4) 0.60559(12) 0.0350(7) Uiso 1.000000 1 R . .
H9a H 0.5540(2) -0.2372(3) 0.66163(13) 0.0380(7) Uiso 1.000000 1 R . .
H9b H 0.4849(2) -0.2260(3) 0.72112(13) 0.0380(7) Uiso 1.000000 1 R . .
H5a H 0.5529(2) 0.2224(3) 0.85880(12) 0.0353(7) Uiso 1.000000 1 R . .
H5b H 0.6397(2) 0.3625(3) 0.84289(12) 0.0353(7) Uiso 1.000000 1 R . .
H10c H 0.3474(3) -0.0636(4) 0.66681(15) 0.0467(8) Uiso 1.000000 1 R . .
H10d H 0.4169(3) -0.0703(4) 0.60756(15) 0.0467(8) Uiso 1.000000 1 R . .
H2a H 0.6339(2) 0.3789(4) 0.56865(15) 0.0492(9) Uiso 1.000000 1 R . .
H2b H 0.6633(2) 0.5117(4) 0.62081(15) 0.0492(9) Uiso 1.000000 1 R . .
H6a H 0.4080(3) 0.3673(4) 0.80640(13) 0.0487(8) Uiso 1.000000 1 R . .
H6b H 0.4928(3) 0.5010(4) 0.78321(13) 0.0487(8) Uiso 1.000000 1 R . .
H14a H 0.562(5) 0.770(6) 0.519(3) 0.0565(14) Uiso 0.500000 1 G . .
H14b H 0.528(6) 0.9222(15) 0.499(3) 0.0565(14) Uiso 0.500000 1 G . .
H15a H 0.222(12) 0.605(6) 0.748(4) 0.121(3) Uiso 0.500000 1 G . .
H15b H 0.253(10) 0.683(13) 0.8034(16) 0.121(3) Uiso 0.500000 1 G . .
H10a H 0.967(3) 0.808(5) 0.5301(17) 0.035(10) Uiso 1.000000 1 . . .
H10b H 1.008(3) 0.812(5) 0.4710(18) 0.050(10) Uiso 1.000000 1 . . .
H11a H 1.083(3) 0.472(4) 0.6132(18) 0.042(10) Uiso 1.000000 1 . . .
H11b H 1.161(3) 0.550(5) 0.5831(16) 0.036(9) Uiso 1.000000 1 . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O10 Co1 O10 180.0 3_766 . ?
O11 Co1 O10 80.02(7) 3_766 . ?
O11 Co1 O10 99.98(7) . . ?
O11 Co1 O10 80.02(7) . 3_766 ?
O11 Co1 O10 99.98(7) 3_766 3_766 ?
O11 Co1 O11 180.0 3_766 . ?
O2 Co1 O10 88.65(8) . 3_766 ?
O2 Co1 O10 91.35(8) . . ?
O2 Co1 O10 91.35(8) 3_766 3_766 ?
O2 Co1 O10 88.65(8) 3_766 . ?
O2 Co1 O11 90.31(8) 3_766 . ?
O2 Co1 O11 89.69(8) . . ?
O2 Co1 O11 90.31(8) . 3_766 ?
O2 Co1 O11 89.69(8) 3_766 3_766 ?
O2 Co1 O2 180.0 3_766 . ?
O11 Co2 O10 79.08(7) 3_766 . ?
O5 Co2 O10 91.09(8) 4_675 . ?
O5 Co2 O11 88.49(8) 4_675 3_766 ?
O1 Co2 O10 90.34(8) . . ?
O1 Co2 O11 90.79(8) . 3_766 ?
O1 Co2 O5 178.25(8) . 4_675 ?
O13 Co2 O10 89.99(8) . . ?
O13 Co2 O11 169.04(8) . 3_766 ?
O13 Co2 O5 90.92(9) . 4_675 ?
O13 Co2 O1 90.09(9) . . ?
O12 Co2 O10 175.38(8) . . ?
O12 Co2 O11 96.30(8) . 3_766 ?
O12 Co2 O5 88.83(9) . 4_675 ?
O12 Co2 O1 89.67(10) . . ?
O12 Co2 O13 94.63(9) . . ?
Co2 O10 Co1 96.35(8) . 3_766 ?
H10a O10 Co1 117(3) . 3_766 ?
H10a O10 Co2 114(3) . . ?
H10b O10 Co1 108(3) . 3_766 ?
H10b O10 Co2 98(2) . . ?
H10b O10 H10a 119(4) . . ?
Co2 O11 Co1 95.31(7) 3_766 3_766 ?
H11a O11 Co1 112(3) . 3_766 ?
H11a O11 Co2 113(2) . 3_766 ?
H11b O11 Co1 114(3) . 3_766 ?
H11b O11 Co2 110(3) . 3_766 ?
H11b O11 H11a 112(4) . . ?
C7 O5 Co2 126.40(17) . 4_576 ?
C1 O2 Co1 132.62(17) . 3_766 ?
C1 O1 Co2 128.90(18) . . ?
H13a O13 Co2 109.3 . . ?
H13b O13 Co2 109.4 . . ?
H13b O13 H13a 104.5 . . ?
C8 N2 C4 124.4(2) . . ?
C5 N2 C4 116.8(2) . . ?
C5 N2 C8 118.7(2) . . ?
C8 N3 C12 124.3(2) . . ?
C9 N3 C12 117.5(2) . . ?
C9 N3 C8 118.2(2) . . ?
H12a O12 Co2 109.6 . . ?
H12b O12 Co2 109.1 . . ?
H12b O12 H12a 104.5 . . ?
C12 N1 C4 124.1(2) . . ?
C3 N1 C4 117.2(2) . . ?
C3 N1 C12 118.7(2) . . ?
N2 C4 O3 121.9(2) . . ?
N1 C4 O3 122.2(2) . . ?
N1 C4 N2 116.0(2) . . ?
N3 C12 O9 121.9(2) . . ?
N1 C12 O9 122.3(2) . . ?
N1 C12 N3 115.8(2) . . ?
O5 C7 O4 124.3(2) . . ?
C6 C7 O4 118.0(2) . . ?
C6 C7 O5 117.7(2) . . ?
C2 C3 N1 112.0(2) . . ?
H3a C3 N1 109.21(14) . . ?
H3a C3 C2 109.21(17) . . ?
H3b C3 N1 109.21(14) . . ?
H3b C3 C2 109.21(17) . . ?
H3b C3 H3a 107.9 . . ?
N2 C8 O6 122.4(2) . . ?
N3 C8 O6 122.4(2) . . ?
N3 C8 N2 115.2(2) . . ?
O1 C1 O2 125.9(2) . . ?
C2 C1 O2 116.1(2) . . ?
C2 C1 O1 118.0(2) . . ?
C10 C9 N3 110.0(2) . . ?
H9a C9 N3 109.66(14) . . ?
H9a C9 C10 109.66(17) . . ?
H9b C9 N3 109.66(14) . . ?
H9b C9 C10 109.66(16) . . ?
H9b C9 H9a 108.2 . . ?
C6 C5 N2 110.9(2) . . ?
H5a C5 N2 109.45(14) . . ?
H5a C5 C6 109.45(17) . . ?
H5b C5 N2 109.45(14) . . ?
H5b C5 C6 109.45(17) . . ?
H5b C5 H5a 108.0 . . ?
C11 C10 C9 112.8(2) . . ?
H10c C10 C9 109.04(17) . . ?
H10c C10 C11 109.04(19) . . ?
H10d C10 C9 109.04(16) . . ?
H10d C10 C11 109.04(18) . . ?
H10d C10 H10c 107.8 . . ?
C1 C2 C3 111.8(2) . . ?
H2a C2 C3 109.25(17) . . ?
H2a C2 C1 109.25(17) . . ?
H2b C2 C3 109.25(17) . . ?
H2b C2 C1 109.25(16) . . ?
H2b C2 H2a 107.9 . . ?
H14b O14 H14a 104.5 . . ?
C5 C6 C7 112.8(2) . . ?
H6a C6 C7 109.03(17) . . ?
H6a C6 C5 109.03(17) . . ?
H6b C6 C7 109.03(16) . . ?
H6b C6 C5 109.03(16) . . ?
H6b C6 H6a 107.8 . . ?
O8 C11 O7 125.2(3) . . ?
C10 C11 O7 116.8(3) . . ?
C10 C11 O8 118.1(3) . . ?
H15b O15 H15a 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
Co1 O10 2.1420(18) . ?
Co1 O10 2.1420(18) 3_766 ?
Co1 O11 2.1697(19) . ?
Co1 O11 2.1697(19) 3_766 ?
Co1 O2 1.9815(18) 3_766 ?
Co1 O2 1.9815(18) . ?
Co2 O10 2.173(2) . ?
Co2 O11 2.1812(19) 3_766 ?
Co2 O5 2.0623(19) 4_675 ?
Co2 O1 2.0525(19) . ?
Co2 O13 2.095(2) . ?
Co2 O12 2.048(2) . ?
O10 H10a 0.75(4) . ?
O10 H10b 0.87(4) . ?
O11 H11a 0.83(4) . ?
O11 H11b 0.76(4) . ?
O4 C7 1.251(3) . ?
O5 C7 1.265(3) . ?
O2 C1 1.247(3) . ?
O1 C1 1.256(3) . ?
O9 C12 1.212(3) . ?
O3 C4 1.209(3) . ?
O6 C8 1.202(3) . ?
O13 H13a 0.8499 . ?
O13 H13b 0.8502 . ?
O7 C11 1.259(4) . ?
N2 C4 1.382(3) . ?
N2 C8 1.380(3) . ?
N2 C5 1.470(3) . ?
N3 C12 1.384(3) . ?
N3 C8 1.380(3) . ?
N3 C9 1.474(3) . ?
O12 H12a 0.8501 . ?
O12 H12b 0.8500 . ?
N1 C4 1.374(3) . ?
N1 C12 1.376(3) . ?
N1 C3 1.474(3) . ?
C7 C6 1.503(4) . ?
C3 C2 1.502(4) . ?
C3 H3a 0.9700 . ?
C3 H3b 0.9700 . ?
O8 C11 1.237(4) . ?
C1 C2 1.513(4) . ?
C9 C10 1.509(4) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C5 C6 1.504(4) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C10 C11 1.508(4) . ?
C10 H10c 0.9700 . ?
C10 H10d 0.9700 . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
O14 H14a 0.8499 . ?
O14 H14b 0.8500 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
O15 H15a 0.8502 . ?
O15 H15b 0.8499 . ?
