# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HA_CoBpdcBpa
_database_code_depnum_ccdc_archive 'CCDC 2121259'
loop_
_audit_author_name
_audit_author_address
'Himanshu Aggarwal'
;BITS Pilani, Hyderabad
India
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_HA_CoBpdcBpa        
;
PROBLEM: Short Inter D...A Contact  O2       ..O2       .       2.82 Ang.
RESPONSE: All Co-O distances found in similar range
;
# Added during the CSD deposition process: Wednesday 10 November 2021 05:42 AM
# end Validation Reply Form

_audit_creation_date             2021-09-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H50 Co3 N4 O14, 3[C3H7NO]'
_chemical_formula_sum            'C60 H50 Co3 N4 O14, [+ 3DMF]'
_chemical_formula_weight         1227.884
_chemical_oxdiff_usercomment     'FLAKE '
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 0.01920 0.00962 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 -2.41037 3.56694 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 0.05239 0.03377 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 0.03256 0.01839 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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y,-z+1/2
4 -x+1/2,-y+1/2,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y,z-1/2
8 x-1/2,y-1/2,-z-1/2

_symmetry_Int_Tables_number      60
_cell_length_a                   13.6216(3)
_cell_length_b                   26.3669(7)
_cell_length_c                   20.1175(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7225.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.1420
_cell_measurement_theta_min      4.2790
_exptl_absorpt_coefficient_mu    5.790
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       plate
_exptl_crystal_F_000             2505.779
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.9757
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27877
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.9757
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         80.05
_diffrn_reflns_theta_min         4.01
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.9757
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     42.00  85.00   0.50   22.12    --    0.00  37.00  30.00   86
  2  ω    -61.00  26.00   0.50   22.12    --    0.00 -77.00-150.00  174
  3  ω     -4.00  23.00   0.50   22.12    --    0.00 -77.00 -30.00   54
  4  ω    -55.00 -29.00   0.50   22.12    --    0.00 -77.00 -30.00   52
  5  ω     46.00 136.00   0.50   88.47    --  107.20 -77.00 150.00  180
  6  ω     23.00 113.00   0.50   88.47    --  107.20 -30.00 -30.00  180
  7  ω     23.00 117.00   0.50   88.47    --  107.20 -30.00  60.00  188
  8  ω     70.00 122.00   0.50   88.47    --  107.20 -82.00-120.00  104
  9  ω     65.00 116.00   0.50   88.47    --  107.20 -45.00 -30.00  102
 10  ω     25.00  51.00   0.50   88.47    --  107.20 -45.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119373000
_diffrn_orient_matrix_UB_12      -0.0574671000
_diffrn_orient_matrix_UB_13      -0.0110972000
_diffrn_orient_matrix_UB_21      -0.0170737000
_diffrn_orient_matrix_UB_22      0.0075345000
_diffrn_orient_matrix_UB_23      -0.0749852000
_diffrn_orient_matrix_UB_31      0.1112639000
_diffrn_orient_matrix_UB_32      0.0073601000
_diffrn_orient_matrix_UB_33      -0.0104059000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              0
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                5957
_reflns_number_total             7701
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0879
_refine_diff_density_min         -0.9508
_refine_diff_density_rms         0.0972
_refine_ls_d_res_high            0.7827
_refine_ls_d_res_low             11.0267
_refine_ls_goodness_of_fit_ref   1.0010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7701
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.0004
_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)+(0.1190P)²+4.4890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.1867
_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. Restrained distances
 N2B-C30B
 1.45 with sigma of 0.01
 N2A-C29A
 1.45 with sigma of 0.01
 O7A-C28A
 1.22 with sigma of 0.01
 N2B-C29B
 1.45 with sigma of 0.01
 N2A-C30A
 1.47 with sigma of 0.01
 N2B-C28B
 1.34 with sigma of 0.01
 C27-C27_$1
 1.5 with sigma of 0.01
 C27-C24
 1.51 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C30B) = Uanis(C30A) = Uanis(C29B) = Uanis(C29A)
4. Others
 Fixed Sof: O7B(0.5) N2B(0.5) C30A(0.5) H30a(0.5) H30b(0.5) H30c(0.5)
 C29B(0.5) H29a(0.5) H29b(0.5) H29c(0.5) O7A(0.5) N2A(0.5) C29A(0.5) H29d(0.5)
 H29e(0.5) H29f(0.5) C30B(0.5) H30d(0.5) H30e(0.5) H30f(0.5) C28B(0.5)
 H28B(0.5) C28A(0.5) H28A(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C27(H27a,H27b)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C18(H18), C26(H26), C21(H21), C25(H25), C20(H20), C22(H22),
 C12(H12), C10(H10), C9(H9), C6(H6), C23(H23), C13(H13), C4(H4), C7(H7), C3(H3),
  C28B(H28B), C28A(H28A)
5.c Idealised Me refined as rotating group:
 C30A(H30a,H30b,H30c), C29B(H29a,H29b,H29c), C29A(H29d,H29e,H29f), C30B(H30d,
 H30e,H30f)
;
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
_atom_site_disorder_group
Co2 Co 0.0 0.19872(2) 0.75 0.02211(16) Uani 1.000000 2 S T P .
Co1 Co 0.52006(3) 0.701828(17) 0.57785(2) 0.02589(14) Uani 1.000000 1 . . . .
O6 O 0.60200(15) 0.70192(8) 0.66891(10) 0.0281(4) Uani 1.000000 1 . . . .
O2 O 0.41746(15) 0.64136(8) 0.70761(10) 0.0301(4) Uani 1.000000 1 . . . .
O4 O 0.08132(16) 0.25560(8) 0.70601(10) 0.0334(5) Uani 1.000000 1 . . . .
O1 O 0.45098(18) 0.63608(8) 0.59876(11) 0.0368(5) Uani 1.000000 1 . . . .
O3 O 0.0921(2) 0.24987(9) 0.59532(12) 0.0513(7) Uani 1.000000 1 . . . .
O5 O 0.66055(17) 0.66318(11) 0.58128(11) 0.0486(7) Uani 1.000000 1 . . . .
N1 N 0.4872(2) 0.69164(10) 0.47831(13) 0.0333(6) Uani 1.000000 1 . . . .
C1 C 0.4145(2) 0.62017(11) 0.65219(15) 0.0292(6) Uani 1.000000 1 . . . .
C14 C 0.1060(2) 0.27141(11) 0.65063(16) 0.0325(6) Uani 1.000000 1 . . . .
C17 C 0.7799(2) 0.68738(13) 0.73950(15) 0.0328(7) Uani 1.000000 1 . . . .
H17 H 0.7269(2) 0.70218(13) 0.76331(15) 0.0394(8) Uiso 1.000000 1 R . . .
C18 C 0.8713(2) 0.68302(13) 0.76889(17) 0.0357(7) Uani 1.000000 1 . . . .
H18 H 0.8805(2) 0.69459(13) 0.81318(17) 0.0428(8) Uiso 1.000000 1 R . . .
C16 C 0.7659(2) 0.66993(13) 0.67470(16) 0.0329(7) Uani 1.000000 1 . . . .
C15 C 0.6707(2) 0.67787(12) 0.63988(15) 0.0314(6) Uani 1.000000 1 . . . .
C5 C 0.2803(3) 0.47202(12) 0.64608(17) 0.0376(7) Uani 1.000000 1 . . . .
C2 C 0.3638(2) 0.56937(12) 0.64848(16) 0.0327(6) Uani 1.000000 1 . . . .
C11 C 0.1565(3) 0.32237(12) 0.64833(16) 0.0360(7) Uani 1.000000 1 . . . .
O7B O 0.6161(5) 0.7588(3) 0.5382(3) 0.0412(14) Uani 0.500000 1 . . . 1
C8 C 0.2390(3) 0.41980(13) 0.64668(17) 0.0388(7) Uani 1.000000 1 . . . .
C19 C 0.9503(2) 0.66185(13) 0.73440(17) 0.0374(7) Uani 1.000000 1 . . . .
C26 C 0.4348(3) 0.72462(14) 0.44202(17) 0.0434(8) Uani 1.000000 1 . . . .
H26 H 0.4065(3) 0.75304(14) 0.46382(17) 0.0520(10) Uiso 1.000000 1 R . . .
C21 C 0.8441(2) 0.64737(15) 0.64095(18) 0.0420(8) Uani 1.000000 1 . . . .
H21 H 0.8345(2) 0.63412(15) 0.59751(18) 0.0505(10) Uiso 1.000000 1 R . . .
C25 C 0.4202(3) 0.71932(14) 0.37513(17) 0.0442(8) Uani 1.000000 1 . . . .
H25 H 0.3820(3) 0.74373(14) 0.35199(17) 0.0531(10) Uiso 1.000000 1 R . . .
C24 C 0.4599(3) 0.67932(16) 0.34101(16) 0.0445(8) Uani 1.000000 1 D . . .
C20 C 0.9351(3) 0.64429(15) 0.67050(19) 0.0453(9) Uani 1.000000 1 . . . .
H20 H 0.9884(3) 0.62985(15) 0.64656(19) 0.0544(10) Uiso 1.000000 1 R . . .
C22 C 0.5250(3) 0.65236(16) 0.44542(18) 0.0553(11) Uani 1.000000 1 . . . .
H22 H 0.5625(3) 0.62836(16) 0.46986(18) 0.0664(13) Uiso 1.000000 1 R . . .
C12 C 0.1802(3) 0.34524(15) 0.58916(18) 0.0531(11) Uani 1.000000 1 . . . .
H12 H 0.1689(3) 0.32776(15) 0.54859(18) 0.0637(13) Uiso 1.000000 1 R . . .
C10 C 0.1771(3) 0.34776(13) 0.70712(17) 0.0429(8) Uani 1.000000 1 . . . .
H10 H 0.1627(3) 0.33206(13) 0.74849(17) 0.0515(10) Uiso 1.000000 1 R . . .
C9 C 0.2183(3) 0.39556(13) 0.70611(18) 0.0455(9) Uani 1.000000 1 . . . .
H9 H 0.2327(3) 0.41214(13) 0.74690(18) 0.0545(10) Uiso 1.000000 1 R . . .
C6 C 0.3416(4) 0.48864(15) 0.59559(19) 0.0609(13) Uani 1.000000 1 . . . .
H6 H 0.3563(4) 0.46654(15) 0.55964(19) 0.0731(15) Uiso 1.000000 1 R . . .
C27 C 0.4503(3) 0.67389(17) 0.26742(17) 0.0528(10) Uani 1.000000 1 D . . .
H27a H 0.4156(3) 0.64180(17) 0.25727(17) 0.0634(12) Uiso 1.000000 1 R . . .
H27b H 0.4101(3) 0.70219(17) 0.24996(17) 0.0634(12) Uiso 1.000000 1 R . . .
N2B N 0.6953(10) 0.8335(5) 0.5349(7) 0.087(5) Uani 0.500000 1 D . . 1
C23 C 0.5134(4) 0.64445(18) 0.37882(19) 0.0628(13) Uani 1.000000 1 . . . .
H23 H 0.5415(4) 0.61542(18) 0.35829(19) 0.0753(16) Uiso 1.000000 1 R . . .
C13 C 0.2206(3) 0.39358(14) 0.58784(18) 0.0534(11) Uani 1.000000 1 . . . .
H13 H 0.2358(3) 0.40895(14) 0.54639(18) 0.0641(13) Uiso 1.000000 1 R . . .
C4 C 0.2580(3) 0.50614(15) 0.6957(2) 0.0561(10) Uani 1.000000 1 . . . .
H4 H 0.2128(3) 0.49666(15) 0.7294(2) 0.0673(13) Uiso 1.000000 1 R . . .
C7 C 0.3820(4) 0.53697(15) 0.5966(2) 0.0625(13) Uani 1.000000 1 . . . .
H7 H 0.4227(4) 0.54772(15) 0.5609(2) 0.0750(15) Uiso 1.000000 1 R . . .
C3 C 0.3002(3) 0.55419(13) 0.6974(2) 0.0490(9) Uani 1.000000 1 . . . .
H3 H 0.2848(3) 0.57666(13) 0.7329(2) 0.0588(11) Uiso 1.000000 1 R . . .
C30A C 0.7397(12) 0.8452(5) 0.4622(7) 0.101(2) Uani 0.500000 1 D . . 2
H30a H 0.704(3) 0.867(3) 0.431(2) 0.151(3) Uiso 0.500000 1 GR . . 2
H30b H 0.800(3) 0.862(3) 0.4771(9) 0.151(3) Uiso 0.500000 1 GR . . 2
H30c H 0.757(6) 0.8133(6) 0.440(3) 0.151(3) Uiso 0.500000 1 GR . . 2
C29B C 0.7348(11) 0.8762(4) 0.5711(7) 0.101(2) Uani 0.500000 1 D . . 1
H29a H 0.8066(11) 0.874(2) 0.572(4) 0.151(3) Uiso 0.500000 1 GR . . 1
H29b H 0.715(6) 0.9078(4) 0.549(3) 0.151(3) Uiso 0.500000 1 GR . . 1
H29c H 0.710(6) 0.876(2) 0.6167(16) 0.151(3) Uiso 0.500000 1 GR . . 1
O7A O 0.5817(6) 0.7739(3) 0.5584(4) 0.0571(18) Uani 0.500000 1 D . . 2
N2A N 0.6778(10) 0.8344(3) 0.5189(8) 0.089(6) Uani 0.500000 1 D . . 2
C29A C 0.6219(10) 0.8764(4) 0.5449(7) 0.101(2) Uani 0.500000 1 D . . 2
H29d H 0.6651(18) 0.899(2) 0.571(4) 0.151(3) Uiso 0.500000 1 GR . . 2
H29e H 0.593(6) 0.896(2) 0.5081(7) 0.151(3) Uiso 0.500000 1 GR . . 2
H29f H 0.569(5) 0.8635(4) 0.574(4) 0.151(3) Uiso 0.500000 1 GR . . 2
C30B C 0.7117(13) 0.8280(5) 0.4641(7) 0.101(2) Uani 0.500000 1 D . . 1
H30d H 0.725(8) 0.8613(7) 0.4445(12) 0.151(3) Uiso 0.500000 1 GR . . 1
H30e H 0.768(5) 0.806(3) 0.4565(7) 0.151(3) Uiso 0.500000 1 GR . . 1
H30f H 0.653(3) 0.813(4) 0.4433(11) 0.151(3) Uiso 0.500000 1 GR . . 1
C28B C 0.6459(5) 0.7973(3) 0.5675(4) 0.0377(15) Uani 0.500000 1 D . . 1
H28B H 0.6334(5) 0.8012(3) 0.6137(4) 0.0452(18) Uiso 0.500000 1 R . . 1
C28A C 0.6442(7) 0.7880(4) 0.5217(5) 0.064(3) Uani 0.500000 1 D . . 2
H28A H 0.6719(7) 0.7638(4) 0.4921(5) 0.076(3) Uiso 0.500000 1 R . . 2


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 O6 2.144(2) 8_557 ?
Co2 O6 2.144(2) 6_655 ?
Co2 O2 2.068(2) 6_655 ?
Co2 O2 2.068(2) 8_557 ?
Co2 O4 2.064(2) 3_556 ?
Co2 O4 2.064(2) . ?
Co1 O6 2.145(2) . ?
Co1 O1 2.017(2) . ?
Co1 O3 2.015(2) 6_665 ?
Co1 O5 2.169(2) . ?
Co1 N1 2.070(3) . ?
Co1 C15 2.484(3) . ?
Co1 O7B 2.146(6) . ?
Co1 O7A 2.114(6) . ?
O6 C15 1.273(4) . ?
O2 C1 1.248(4) . ?
O4 C14 1.236(4) . ?
O1 C1 1.256(4) . ?
O3 C14 1.264(4) . ?
O5 C15 1.248(4) . ?
N1 C26 1.341(4) . ?
N1 C22 1.333(4) . ?
C1 C2 1.509(4) . ?
C14 C11 1.510(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(4) . ?
C17 C16 1.396(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(5) . ?
C16 C15 1.488(4) . ?
C16 C21 1.396(5) . ?
C5 C8 1.487(4) . ?
C5 C6 1.386(5) . ?
C5 C4 1.377(5) . ?
C2 C7 1.372(5) . ?
C2 C3 1.372(5) . ?
C11 C12 1.373(5) . ?
C11 C10 1.388(5) . ?
O7B C28B 1.243(10) . ?
C8 C9 1.385(5) . ?
C8 C13 1.394(5) . ?
C19 C19 1.493(6) 3_756 ?
C19 C20 1.382(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.367(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.378(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.370(5) . ?
C24 C27 1.493(4) . ?
C24 C23 1.398(5) . ?
C20 H20 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.365(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.380(4) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.388(5) . ?
C27 C27 1.525(7) 3_655 ?
C27 H27a 0.9900 . ?
C27 H27b 0.9900 . ?
N2B C29B 1.444(9) . ?
N2B C30B 1.449(9) . ?
N2B C28B 1.339(9) . ?
C23 H23 0.9500 . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.391(5) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C30A H30a 0.9800 . ?
C30A H30b 0.9800 . ?
C30A H30c 0.9800 . ?
C30A N2A 1.447(9) . ?
C29B H29a 0.9800 . ?
C29B H29b 0.9800 . ?
C29B H29c 0.9800 . ?
O7A C28A 1.187(8) . ?
N2A C29A 1.442(8) . ?
N2A C28A 1.307(12) . ?
C29A H29d 0.9800 . ?
C29A H29e 0.9800 . ?
C29A H29f 0.9800 . ?
C30B H30d 0.9800 . ?
C30B H30e 0.9800 . ?
C30B H30f 0.9800 . ?
C28B H28B 0.9500 . ?
C28A H28A 0.9500 . ?

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
O6 Co2 O6 175.48(11) 8_557 6_655 ?
O2 Co2 O6 93.86(8) 8_557 8_557 ?
O2 Co2 O6 93.86(8) 6_655 6_655 ?
O2 Co2 O6 89.45(8) 8_557 6_655 ?
O2 Co2 O6 89.45(8) 6_655 8_557 ?
O2 Co2 O2 86.03(12) 6_655 8_557 ?
O4 Co2 O6 89.59(8) . 6_655 ?
O4 Co2 O6 87.12(8) . 8_557 ?
O4 Co2 O6 89.59(8) 3_556 8_557 ?
O4 Co2 O6 87.12(8) 3_556 6_655 ?
O4 Co2 O2 93.60(9) 3_556 8_557 ?
O4 Co2 O2 93.60(9) . 6_655 ?
O4 Co2 O2 178.95(8) . 8_557 ?
O4 Co2 O2 178.95(8) 3_556 6_655 ?
O4 Co2 O4 86.78(12) . 3_556 ?
O1 Co1 O6 93.76(8) . . ?
O3 Co1 O6 104.17(9) 6_665 . ?
O3 Co1 O1 98.65(11) 6_665 . ?
O5 Co1 O6 60.95(8) . . ?
O5 Co1 O1 90.07(11) . . ?
O5 Co1 O3 163.42(10) . 6_665 ?
N1 Co1 O6 159.90(10) . . ?
N1 Co1 O1 89.39(10) . . ?
N1 Co1 O3 94.95(10) . 6_665 ?
N1 Co1 O5 99.25(10) . . ?
C15 Co1 O6 30.83(9) . . ?
C15 Co1 O1 93.56(10) . . ?
C15 Co1 O3 134.32(10) . 6_665 ?
C15 Co1 O5 30.17(9) . . ?
C15 Co1 N1 129.19(10) . . ?
Co1 O6 Co2 108.21(9) . 6_665 ?
C15 O6 Co2 143.7(2) . 6_665 ?
C15 O6 Co1 89.44(17) . . ?
C1 O2 Co2 135.53(19) . 8_667 ?
C14 O4 Co2 141.0(2) . 3_556 ?
C1 O1 Co1 130.5(2) . . ?
C14 O3 Co1 123.4(2) . 6_655 ?
C15 O5 Co1 88.98(19) . . ?
C26 N1 Co1 123.9(2) . . ?
C22 N1 Co1 119.8(2) . . ?
C22 N1 C26 116.1(3) . . ?
O1 C1 O2 127.0(3) . . ?
C2 C1 O2 117.2(3) . . ?
C2 C1 O1 115.8(3) . . ?
O3 C14 O4 127.0(3) . . ?
C11 C14 O4 116.8(3) . . ?
C11 C14 O3 116.2(3) . . ?
C18 C17 H17 120.2(2) . . ?
C16 C17 H17 120.15(18) . . ?
C16 C17 C18 119.7(3) . . ?
H18 C18 C17 119.5(2) . . ?
C19 C18 C17 120.9(3) . . ?
C19 C18 H18 119.53(19) . . ?
C15 C16 C17 120.8(3) . . ?
C21 C16 C17 119.4(3) . . ?
C21 C16 C15 119.7(3) . . ?
O6 C15 Co1 59.73(15) . . ?
O5 C15 Co1 60.84(17) . . ?
O5 C15 O6 120.4(3) . . ?
C16 C15 Co1 172.8(2) . . ?
C16 C15 O6 119.7(3) . . ?
C16 C15 O5 119.8(3) . . ?
C6 C5 C8 121.8(3) . . ?
C4 C5 C8 121.0(3) . . ?
C4 C5 C6 117.2(3) . . ?
C7 C2 C1 120.5(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 C7 118.6(3) . . ?
C12 C11 C14 121.6(3) . . ?
C10 C11 C14 119.7(3) . . ?
C10 C11 C12 118.6(3) . . ?
C9 C8 C5 120.8(3) . . ?
C13 C8 C5 121.4(3) . . ?
C13 C8 C9 117.9(3) . . ?
C19 C19 C18 119.3(4) 3_756 . ?
C20 C19 C18 118.7(3) . . ?
H26 C26 N1 118.42(19) . . ?
C25 C26 N1 123.2(3) . . ?
C25 C26 H26 118.4(2) . . ?
H21 C21 C16 119.93(19) . . ?
C20 C21 C16 120.1(3) . . ?
C20 C21 H21 119.9(2) . . ?
H25 C25 C26 119.5(2) . . ?
C24 C25 C26 121.0(3) . . ?
C24 C25 H25 119.5(2) . . ?
C27 C24 C25 122.4(3) . . ?
C23 C24 C25 116.1(3) . . ?
C23 C24 C27 121.5(3) . . ?
C21 C20 C19 121.1(3) . . ?
H20 C20 C19 119.5(2) . . ?
H20 C20 C21 119.5(2) . . ?
H22 C22 N1 117.9(2) . . ?
C23 C22 N1 124.1(3) . . ?
C23 C22 H22 117.9(2) . . ?
H12 C12 C11 119.6(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6(2) . . ?
H10 C10 C11 119.66(19) . . ?
C9 C10 C11 120.7(3) . . ?
C9 C10 H10 119.7(2) . . ?
C10 C9 C8 121.1(3) . . ?
H9 C9 C8 119.4(2) . . ?
H9 C9 C10 119.4(2) . . ?
H6 C6 C5 119.4(2) . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4(2) . . ?
C27 C27 C24 112.2(4) 3_655 . ?
H27a C27 C24 109.2(2) . . ?
H27b C27 C24 109.2(2) . . ?
H27b C27 H27a 107.9 . . ?
C30B N2B C29B 121.1(11) . . ?
C28B N2B C29B 119.7(11) . . ?
C28B N2B C30B 119.2(10) . . ?
C22 C23 C24 119.6(4) . . ?
H23 C23 C24 120.2(2) . . ?
H23 C23 C22 120.2(2) . . ?
C12 C13 C8 120.7(3) . . ?
H13 C13 C8 119.6(2) . . ?
H13 C13 C12 119.6(2) . . ?
H4 C4 C5 119.2(2) . . ?
C3 C4 C5 121.5(4) . . ?
C3 C4 H4 119.2(2) . . ?
C6 C7 C2 120.7(4) . . ?
H7 C7 C2 119.6(2) . . ?
H7 C7 C6 119.6(2) . . ?
C4 C3 C2 120.5(3) . . ?
H3 C3 C2 119.7(2) . . ?
H3 C3 C4 119.7(2) . . ?
H30b C30A H30a 109.5 . . ?
H30c C30A H30a 109.5 . . ?
H30c C30A H30b 109.5 . . ?
N2A C30A H30a 109.5 . . ?
N2A C30A H30b 109.5 . . ?
N2A C30A H30c 109.5 . . ?
H29a C29B N2B 109.5 . . ?
H29b C29B N2B 109.5 . . ?
H29b C29B H29a 109.5 . . ?
H29c C29B N2B 109.5 . . ?
H29c C29B H29a 109.5 . . ?
H29c C29B H29b 109.5 . . ?
C29A N2A C30A 116.4(11) . . ?
C28A N2A C30A 114.9(9) . . ?
C28A N2A C29A 121.2(9) . . ?
H29d C29A N2A 109.5 . . ?
H29e C29A N2A 109.5 . . ?
H29e C29A H29d 109.5 . . ?
H29f C29A N2A 109.5 . . ?
H29f C29A H29d 109.5 . . ?
H29f C29A H29e 109.5 . . ?
H30d C30B N2B 109.5 . . ?
H30e C30B N2B 109.5 . . ?
H30e C30B H30d 109.5 . . ?
H30f C30B N2B 109.5 . . ?
H30f C30B H30d 109.5 . . ?
H30f C30B H30e 109.5 . . ?
N2B C28B O7B 120.9(9) . . ?
H28B C28B O7B 119.5(5) . . ?
H28B C28B N2B 119.5(7) . . ?
N2A C28A O7A 124.9(11) . . ?
H28A C28A O7A 117.5(7) . . ?
H28A C28A N2A 117.5(6) . . ?

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 O6 C15 Co1 121.0(4) 6_665 . . . ?
Co2 O6 C15 Co1 121.0(4) 8_667 . . . ?
Co2 O6 C15 O5 116.3(3) 6_665 . . . ?
Co2 O6 C15 O5 116.3(3) 8_667 . . . ?
Co2 O6 C15 C16 -67.3(3) 8_667 . . . ?
Co2 O6 C15 C16 -67.3(3) 6_665 . . . ?
Co2 O2 C1 O1 -16.6(3) 6_665 . . . ?
Co2 O2 C1 O1 -16.6(3) 8_667 . . . ?
Co2 O2 C1 C2 161.9(3) 6_665 . . . ?
Co2 O2 C1 C2 161.9(3) 8_667 . . . ?
Co2 O4 C14 O3 -8.4(4) 3_556 . . . ?
Co2 O4 C14 O3 -8.4(4) . . . . ?
Co2 O4 C14 C11 170.3(4) 3_556 . . . ?
Co2 O4 C14 C11 170.3(4) . . . . ?
Co1 O6 C15 O5 -4.7(2) . . . . ?
Co1 O6 C15 C16 171.68(15) . . . . ?
Co1 O1 C1 O2 -4.3(3) . . . . ?
Co1 O1 C1 C2 177.2(3) . . . . ?
Co1 O3 C14 O4 27.6(3) 6_655 . . . ?
Co1 O3 C14 C11 -151.1(3) 6_655 . . . ?
Co1 O5 C15 O6 4.6(2) . . . . ?
Co1 O5 C15 C16 -171.72(15) . . . . ?
Co1 N1 C26 C25 174.7(3) . . . . ?
Co1 N1 C22 C23 -175.1(4) . . . . ?
Co1 O7B C28B N2B -171.2(9) . . . . ?
Co1 O7A C28A N2A -175.6(13) . . . . ?
O6 C15 C16 C17 1.7(4) . . . . ?
O6 C15 C16 C21 -174.6(3) . . . . ?
O2 C1 C2 C7 -160.2(4) . . . . ?
O2 C1 C2 C3 18.5(4) . . . . ?
O4 C14 C11 C12 -175.0(4) . . . . ?
O4 C14 C11 C10 3.1(4) . . . . ?
O1 C1 C2 C7 18.4(4) . . . . ?
O1 C1 C2 C3 -162.9(3) . . . . ?
O3 C14 C11 C12 3.9(4) . . . . ?
O3 C14 C11 C10 -178.1(3) . . . . ?
O5 C15 C16 C17 178.1(3) . . . . ?
O5 C15 C16 C21 1.8(4) . . . . ?
N1 C26 C25 C24 -0.5(5) . . . . ?
N1 C22 C23 C24 0.9(6) . . . . ?
C1 C2 C7 C6 174.9(4) . . . . ?
C1 C2 C3 C4 -176.3(4) . . . . ?
C14 C11 C12 C13 175.6(4) . . . . ?
C14 C11 C10 C9 -176.4(4) . . . . ?
C17 C18 C19 C19 174.8(3) . . . 3_756 ?
C17 C18 C19 C20 -1.3(4) . . . . ?
C17 C16 C21 C20 -2.6(4) . . . . ?
C18 C19 C19 C18 -125.43(13) . . 3_756 3_756 ?
C18 C19 C19 C20 50.5(4) . . 3_756 3_756 ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C16 C21 C20 C19 2.0(4) . . . . ?
C5 C8 C9 C10 178.0(4) . . . . ?
C5 C8 C13 C12 -178.8(4) . . . . ?
C5 C6 C7 C2 1.3(6) . . . . ?
C5 C4 C3 C2 1.6(5) . . . . ?
C11 C12 C13 C8 0.8(5) . . . . ?
C11 C10 C9 C8 0.9(5) . . . . ?
O7B C28B N2B C29B -175.8(11) . . . . ?
O7B C28B N2B C30B 1.7(12) . . . . ?
C19 C19 C20 C21 -176.0(3) 3_756 . . . ?
C26 C25 C24 C27 -176.5(4) . . . . ?
C26 C25 C24 C23 1.4(5) . . . . ?
C25 C24 C27 C27 119.0(4) . . . 3_655 ?
C25 C24 C23 C22 -1.5(5) . . . . ?
C24 C27 C27 C24 -168.1(9) . . 3_655 3_655 ?
C30A N2A C28A O7A -168.6(12) . . . . ?
O7A C28A N2A C29A -19.9(15) . . . . ?

_smtbx_masks_special_details     ?
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 0.487 0.000 -0.409 990.8 224.3 '5.6 C3H7NO'
2 -0.815 0.500 -0.870 990.8 224.3 '5.6 C3H7NO'
3 0.157 0.233 0.123 9.4 0.0 ?
4 0.157 0.767 0.623 9.4 0.0 ?
5 0.343 0.267 0.623 9.4 0.0 ?
6 0.343 0.733 0.123 9.4 0.0 ?
7 0.657 0.267 0.877 9.4 0.0 ?
8 0.657 0.733 0.377 9.4 0.0 ?
9 0.843 0.233 0.377 9.4 0.0 ?
10 0.843 0.767 0.877 9.4 0.0 ?

_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 2.476
_oxdiff_exptl_absorpt_empirical_full_min 0.538
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C27 C24 1 1.5100 0.0100 0.0168
C27 C27 3_655 1.5000 0.0100 -0.0251
N2B C29B 1 1.4500 0.0100 0.0056
N2B C30B 1 1.4500 0.0100 0.0006
N2B C28B 1 1.3400 0.0100 0.0011
O7A C28A 1 1.2200 0.0100 0.0328
N2A C30A 1 1.4700 0.0100 0.0232
N2A C29A 1 1.4500 0.0100 0.0083

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HA_CoBpdcBp
_database_code_depnum_ccdc_archive 'CCDC 2121260'
loop_
_audit_author_name
_audit_author_address
'Himanshu Aggarwal'
;BITS Pilani, Hyderabad
India
;
_audit_update_record             
;
2021-11-10 deposited with the CCDC.	2021-12-31 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT097_HA_CoBpdcBp         
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.89 eA-3
RESPONSE: Due to strong absorption of Co 2.89 eA-3 Q-peak appears close to Co atoms
;
_vrf_PLAT420_HA_CoBpdcBp         
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13B     .     Please Check
RESPONSE: O13 is oxygen of water molecule coordinated to Co cluster. No acceptor missing.
;
_vrf_PLAT930_HA_CoBpdcBp         
;
PROBLEM: FCF-based   Twin Law         [ 0 0 1] Est.d BASF       0.33 Check
RESPONSE: Structure refined using twin law and BASF and BASF 0.33 best value obtained.
;
# Added during the CSD deposition process: Wednesday 10 November 2021 05:42 AM
# end Validation Reply Form

_audit_creation_date             2021-10-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_chemical_formula_moiety         'C52 H34 Co3 N2 O13, 4(C3 H7 N O)'
_chemical_formula_sum            'C52 H34 Co3 N2 O13, 4(C3 H7 N O)'
_chemical_formula_weight         1363.99
_chemical_oxdiff_formula         'C64 H62 Co3 N6 O17'
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 0.01920 0.00962 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 -2.41037 3.56694 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 0.05239 0.03377 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 0.03256 0.01839 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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
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

_symmetry_Int_Tables_number      14
_cell_length_a                   13.8779(3)
_cell_length_b                   18.0470(4)
_cell_length_c                   25.8568(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.577(2)
_cell_angle_gamma                90
_cell_volume                     6473.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21663
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2590
_cell_measurement_theta_min      4.0180
_exptl_absorpt_coefficient_mu    6.563
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       block
_exptl_crystal_F_000             2802.910
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.9933
_diffrn_reflns_Laue_measured_fraction_max 0.9682
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39926
_diffrn_reflns_point_group_measured_fraction_full 0.9933
_diffrn_reflns_point_group_measured_fraction_max 0.9682
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         79.82
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9933
_diffrn_measured_fraction_theta_max 0.9682
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  17.00   0.50    4.00    --    0.00 -37.00  60.00  212
  2  ω    -89.00  23.00   0.50    4.00    --    0.00 -57.00 -90.00  224
  3  ω     16.00  68.00   0.50    4.00    --    0.00  77.00-120.00  104
  4  ω      3.00  30.00   0.50    4.00    --    0.00  77.00 -30.00   54
  5  ω    117.00 176.00   0.50   20.00    --  107.20  61.00 -60.00  118
  6  ω    104.00 194.00   0.50   20.00    --  107.20  30.00  30.00  180
  7  ω     20.00 131.00   0.50   20.00    --  107.20 -77.00 150.00  222
  8  ω     91.00 185.00   0.50   20.00    --  107.20  45.00 -30.00  188
  9  ω     39.00 131.00   0.50   20.00    --  107.20 -61.00 150.00  184
 10  ω     76.00 172.00   0.50   20.00    --  107.20  82.00 -90.00  192
 11  ω     99.00 188.00   0.50   20.00    --  107.20  45.00   0.00  178
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0473853000
_diffrn_orient_matrix_UB_12      0.0768751000
_diffrn_orient_matrix_UB_13      0.0057202000
_diffrn_orient_matrix_UB_21      -0.0480945000
_diffrn_orient_matrix_UB_22      0.0244055000
_diffrn_orient_matrix_UB_23      -0.0516135000
_diffrn_orient_matrix_UB_31      -0.0881708000
_diffrn_orient_matrix_UB_32      0.0281145000
_diffrn_orient_matrix_UB_33      0.0291790000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -17
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              32
_reflns_limit_l_min              -14
_reflns_number_gt                11839
_reflns_number_total             13648
_reflns_odcompleteness_completeness 99.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         2.8904
_refine_diff_density_min         -1.1294
_refine_diff_density_rms         0.2259
_refine_ls_d_res_high            0.7833
_refine_ls_d_res_low             12.9235
_refine_ls_goodness_of_fit_ref   1.0419
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    108
_refine_ls_number_parameters     815
_refine_ls_number_reflns         13648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0938
_refine_ls_restrained_S_all      1.0419
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1610P)²+56.3175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.2916
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.79(4)
 0.21(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C1)
4.a Rotating group:
 O13(H13a,H13b)
4.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C23(H23), C26(H26), C28(H28), C30(H30), C32(H32), C33(H33),
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54),
 C55(H55), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66),
  C70(H70), C72(H72), C71(H71), C90(H90), C3(H3), C5(H5)
4.c Idealised Me refined as rotating group:
 C76(H76a,H76b,H76c), C86(H86a,H86b,H86c), C83(H83a,H83b,H83c), C99(H99a,H99b,
 H99c), C8(H8a,H8b,H8c), C7(H7a,H7b,H7c), C1(H1a,H1b,H1c), C9(H9a,H9b,H9c)
;
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_refinement_flags_posn
Co1 Co 0.49982(6) 0.74501(4) 0.13504(3) 0.0116(2) Uani 1.000000 .
Co2 Co 0.51981(6) 0.55133(5) 0.14130(3) 0.0132(2) Uani 1.000000 .
Co3 Co 0.46959(6) 0.93081(5) 0.12502(3) 0.0139(2) Uani 1.000000 .
O2 O 0.4524(3) 0.5644(2) 0.07346(16) 0.0199(8) Uani 1.000000 .
O3 O 0.4454(3) 0.5777(2) 0.20176(15) 0.0188(8) Uani 1.000000 .
O4 O 0.5287(3) 0.9175(2) 0.19712(15) 0.0194(8) Uani 1.000000 .
O5 O 0.4092(3) 0.6817(2) 0.08857(15) 0.0186(8) Uani 1.000000 .
O6 O 0.4456(3) 0.7032(2) 0.20174(15) 0.0208(8) Uani 1.000000 .
O8 O 0.5916(3) 0.9103(2) 0.08652(17) 0.0227(9) Uani 1.000000 .
O9 O 0.3904(3) 0.8266(2) 0.13238(16) 0.0178(8) Uani 1.000000 .
O10 O 0.5888(3) 0.8048(2) 0.18358(16) 0.0187(8) Uani 1.000000 .
O11 O 0.3289(3) 0.9325(2) 0.15540(19) 0.0236(9) Uani 1.000000 .
O12 O 0.5602(3) 0.7903(2) 0.07037(15) 0.0208(8) Uani 1.000000 .
N13 N 0.5040(4) 0.4371(3) 0.14129(19) 0.0169(9) Uani 1.000000 .
C14 C 0.5764(4) 0.8604(3) 0.2109(2) 0.0168(11) Uani 1.000000 .
N15 N 0.4882(4) 1.0460(3) 0.1274(2) 0.0222(10) Uani 1.000000 .
C17 C 0.3923(4) 0.6416(3) 0.2755(2) 0.0192(11) Uani 1.000000 .
C19 C 0.6045(5) 0.9195(3) 0.2976(2) 0.0210(12) Uani 1.000000 .
H19 H 0.5653(5) 0.9599(3) 0.2865(2) 0.0251(14) Uiso 1.000000 R
C20 C 0.4310(4) 0.6416(3) 0.2221(2) 0.0167(11) Uani 1.000000 .
C22 C 0.3208(4) 0.8632(3) 0.1496(2) 0.0191(11) Uani 1.000000 .
C23 C 0.8177(5) 0.8057(3) 0.4928(2) 0.0224(12) Uani 1.000000 .
H23 H 0.8261(5) 0.7621(3) 0.5130(2) 0.0269(15) Uiso 1.000000 R
C24 C 0.8541(4) 0.8729(3) 0.5112(2) 0.0187(11) Uani 1.000000 .
C25 C 0.3195(5) 0.6444(3) 0.3755(2) 0.0217(12) Uani 1.000000 .
C26 C -0.1563(4) 0.6224(3) 0.1824(2) 0.0223(12) Uani 1.000000 .
H26 H -0.1655(4) 0.5737(3) 0.1952(2) 0.0268(14) Uiso 1.000000 R
C27 C 0.1029(4) 0.6504(3) 0.5621(2) 0.0178(11) Uani 1.000000 .
C28 C 0.7697(5) 0.8018(3) 0.4454(2) 0.0246(13) Uani 1.000000 .
H28 H 0.7463(5) 0.7553(3) 0.4332(2) 0.0295(15) Uiso 1.000000 R
C29 C 0.9098(4) 0.8748(3) 0.5616(2) 0.0166(10) Uani 1.000000 .
C30 C 0.5291(5) 0.3960(3) 0.1828(2) 0.0219(12) Uani 1.000000 .
H30 H 0.5492(5) 0.4206(3) 0.2137(2) 0.0263(14) Uiso 1.000000 R
C31 C 0.7056(4) 0.8624(3) 0.3640(2) 0.0205(12) Uani 1.000000 .
C32 C 0.4089(5) 0.7027(3) 0.3076(2) 0.0211(12) Uani 1.000000 .
H32 H 0.4438(5) 0.7440(3) 0.2952(2) 0.0253(14) Uiso 1.000000 R
C33 C 0.4615(5) 0.0817(3) 0.1702(2) 0.0222(12) Uani 1.000000 .
H33 H 0.4391(5) 0.0534(3) 0.1984(2) 0.0267(14) Uiso 1.000000 R
C34 C -0.2339(4) 0.6601(3) 0.1596(2) 0.0177(11) Uani 1.000000 .
C35 C 0.6187(4) 0.8603(3) 0.2644(2) 0.0187(11) Uani 1.000000 .
C36 C 0.7549(5) 0.8654(3) 0.4152(2) 0.0212(12) Uani 1.000000 .
C37 C 0.2757(5) 0.6464(3) 0.4267(2) 0.0212(12) Uani 1.000000 .
C38 C 0.6466(5) 0.9205(3) 0.3466(2) 0.0228(12) Uani 1.000000 .
H38 H 0.6353(5) 0.9613(3) 0.3689(2) 0.0273(15) Uiso 1.000000 R
C39 C 0.4762(5) 0.3255(3) 0.0933(2) 0.0230(12) Uani 1.000000 .
H39 H 0.4596(5) 0.3024(3) 0.0613(2) 0.0276(15) Uiso 1.000000 R
C40 C 0.8399(5) 0.9373(3) 0.4816(2) 0.0221(12) Uani 1.000000 .
H40 H 0.8638(5) 0.9835(3) 0.4939(2) 0.0265(14) Uiso 1.000000 R
C41 C 0.3750(5) 0.7037(3) 0.3573(2) 0.0225(12) Uani 1.000000 .
H41 H 0.3892(5) 0.7446(3) 0.3793(2) 0.0271(15) Uiso 1.000000 R
C42 C 0.5269(5) 0.3195(3) 0.1824(2) 0.0241(12) Uani 1.000000 .
H42 H 0.5434(5) 0.2922(3) 0.2128(2) 0.0290(15) Uiso 1.000000 R
C43 C 0.3400(4) 0.5818(3) 0.2936(2) 0.0199(11) Uani 1.000000 .
H43 H 0.3293(4) 0.5397(3) 0.2721(2) 0.0238(14) Uiso 1.000000 R
C44 C 0.7181(5) 0.8019(3) 0.3307(2) 0.0258(13) Uani 1.000000 .
H44 H 0.7555(5) 0.7606(3) 0.3422(2) 0.0310(16) Uiso 1.000000 R
C45 C 0.5002(4) 0.2827(3) 0.1368(2) 0.0218(12) Uani 1.000000 .
C46 C 0.2107(6) 0.5835(3) 0.5007(3) 0.0292(15) Uani 1.000000 .
H46 H 0.2027(6) 0.5393(3) 0.5200(3) 0.0350(18) Uiso 1.000000 R
C47 C -0.0658(4) 0.6546(3) 0.1869(3) 0.0234(12) Uani 1.000000 .
H47 H -0.0137(4) 0.6275(3) 0.2023(3) 0.0281(15) Uiso 1.000000 R
C48 C 0.3037(5) 0.5834(3) 0.3428(2) 0.0216(12) Uani 1.000000 .
H48 H 0.2674(5) 0.5424(3) 0.3546(2) 0.0259(14) Uiso 1.000000 R
C49 C 0.1710(4) 0.6494(3) 0.5182(2) 0.0196(11) Uani 1.000000 .
C50 C 0.4653(5) 0.1584(3) 0.1749(3) 0.0241(13) Uani 1.000000 .
H50 H 0.4467(5) 0.1819(3) 0.2060(3) 0.0289(15) Uiso 1.000000 R
C51 C 0.1911(5) 0.7144(3) 0.4922(2) 0.0216(12) Uani 1.000000 .
H51 H 0.1689(5) 0.7603(3) 0.5054(2) 0.0260(14) Uiso 1.000000 R
C52 C 0.4767(4) 0.4021(3) 0.0974(2) 0.0203(12) Uani 1.000000 .
H52 H 0.4572(4) 0.4308(3) 0.0682(2) 0.0243(14) Uiso 1.000000 R
C53 C 0.6770(5) 0.8015(3) 0.2814(2) 0.0239(12) Uani 1.000000 .
H53 H 0.6884(5) 0.7609(3) 0.2590(2) 0.0287(15) Uiso 1.000000 R
C54 C 0.1282(4) 0.7172(3) 0.1644(3) 0.0228(12) Uani 1.000000 .
H54 H 0.1224(4) 0.6647(3) 0.1643(3) 0.0273(15) Uiso 1.000000 R
C55 C 0.2429(5) 0.7135(3) 0.4473(2) 0.0224(12) Uani 1.000000 .
H55 H 0.2563(5) 0.7588(3) 0.4302(2) 0.0269(15) Uiso 1.000000 R
C56 C 0.2278(4) 0.8259(3) 0.1604(2) 0.0203(11) Uani 1.000000 .
C57 C -0.0504(4) 0.7267(3) 0.1691(2) 0.0219(12) Uani 1.000000 .
C58 C 0.0578(5) 0.8380(3) 0.1735(3) 0.0283(14) Uani 1.000000 .
H58 H 0.0034(5) 0.8688(3) 0.1788(3) 0.0339(17) Uiso 1.000000 R
C59 C 0.5251(5) 0.1632(3) 0.0897(3) 0.0277(14) Uani 1.000000 .
H59 H 0.5480(5) 0.1903(3) 0.0610(3) 0.0333(16) Uiso 1.000000 R
C60 C -0.2203(4) 0.7324(3) 0.1419(2) 0.0214(12) Uani 1.000000 .
H60 H -0.2727(4) 0.7593(3) 0.1267(2) 0.0257(14) Uiso 1.000000 R
C61 C -0.1296(4) 0.7648(3) 0.1467(3) 0.0233(12) Uani 1.000000 .
H61 H -0.1208(4) 0.8139(3) 0.1345(3) 0.0280(15) Uiso 1.000000 R
C63 C 0.0461(4) 0.7605(3) 0.1701(3) 0.0232(12) Uani 1.000000 .
C64 C 0.2617(6) 0.5817(4) 0.4554(3) 0.0301(15) Uani 1.000000 .
H64 H 0.2873(6) 0.5361(4) 0.4437(3) 0.0361(18) Uiso 1.000000 R
C65 C 0.7908(5) 0.9332(3) 0.4345(2) 0.0214(12) Uani 1.000000 .
H65 H 0.7811(5) 0.9770(3) 0.4147(2) 0.0257(14) Uiso 1.000000 R
C66 C 0.1475(5) 0.8691(4) 0.1693(3) 0.0273(14) Uani 1.000000 .
H66 H 0.1546(5) 0.9212(4) 0.1725(3) 0.0327(16) Uiso 1.000000 R
C70 C 0.2189(4) 0.7492(3) 0.1589(2) 0.0217(12) Uani 1.000000 .
H70 H 0.2739(4) 0.7190(3) 0.1541(2) 0.0260(14) Uiso 1.000000 R
C72 C 0.5196(5) 0.0866(3) 0.0878(3) 0.0276(14) Uani 1.000000 .
H72 H 0.5387(5) 0.0619(3) 0.0573(3) 0.0332(17) Uiso 1.000000 R
C74 C 0.4967(5) 0.1997(3) 0.1339(2) 0.0229(12) Uani 1.000000 .
O16 O 0.1071(4) 0.5384(3) 0.2113(2) 0.0414(13) Uani 1.000000 .
N62 N 0.2090(4) 0.4502(3) 0.1822(2) 0.0301(12) Uani 1.000000 .
C71 C 0.1446(5) 0.4760(4) 0.2140(3) 0.0314(14) Uani 1.000000 .
H71 H 0.1253(5) 0.4444(4) 0.2412(3) 0.0376(17) Uiso 1.000000 R
C76 C 0.2492(7) 0.3763(4) 0.1882(4) 0.047(2) Uani 1.000000 .
H76a H 0.282(4) 0.3720(13) 0.2222(11) 0.070(3) Uiso 1.000000 GR
H76b H 0.1973(9) 0.3396(5) 0.185(3) 0.070(3) Uiso 1.000000 GR
H76c H 0.296(4) 0.3674(15) 0.1611(16) 0.070(3) Uiso 1.000000 GR
C86 C 0.2407(6) 0.4941(5) 0.1390(3) 0.0410(18) Uani 1.000000 .
H86a H 0.194(2) 0.490(3) 0.1101(9) 0.061(3) Uiso 1.000000 GR
H86b H 0.246(4) 0.5461(7) 0.1495(8) 0.061(3) Uiso 1.000000 GR
H86c H 0.304(2) 0.476(2) 0.1281(16) 0.061(3) Uiso 1.000000 GR
N73 N 0.6871(6) 0.5250(5) 0.3326(3) 0.0500(18) Uani 1.000000 .
O79 O 0.6103(7) 0.4492(5) 0.3916(4) 0.084(3) Uani 1.000000 .
C83 C 0.6000(10) 0.5634(9) 0.3161(6) 0.095(5) Uani 1.000000 .
H83a H 0.572(5) 0.539(4) 0.286(3) 0.143(8) Uiso 1.000000 GR
H83b H 0.554(3) 0.563(6) 0.3442(18) 0.143(8) Uiso 1.000000 GR
H83c H 0.6155(16) 0.615(2) 0.308(4) 0.143(8) Uiso 1.000000 GR
C90 C 0.6832(8) 0.4699(6) 0.3693(4) 0.060(3) Uani 1.000000 .
H90 H 0.7420(8) 0.4457(6) 0.3784(4) 0.072(3) Uiso 1.000000 R
C99 C 0.7740(11) 0.5434(10) 0.3103(7) 0.105(6) Uani 1.000000 .
H99a H 0.764(2) 0.549(7) 0.2729(9) 0.158(8) Uiso 1.000000 GR
H99b H 0.798(5) 0.590(4) 0.325(4) 0.158(8) Uiso 1.000000 GR
H99c H 0.821(3) 0.504(3) 0.317(4) 0.158(8) Uiso 1.000000 GR
O1 O 0.6005(3) 0.6574(2) 0.13248(16) 0.0175(8) Uani 1.000000 .
O7 O 0.6624(3) 0.5553(2) 0.16336(17) 0.0208(8) Uani 1.000000 .
O13 O 0.4025(4) 0.9389(4) 0.0487(2) 0.0433(14) Uani 1.000000 .
H13a H 0.354(4) 0.909(3) 0.0463(11) 0.065(2) Uiso 1.000000 GR
H13b H 0.442(2) 0.923(4) 0.0258(4) 0.065(2) Uiso 1.000000 GR
C4 C 0.6720(4) 0.6234(3) 0.1519(2) 0.0166(11) Uani 1.000000 .
O14 O 0.3971(6) 0.8658(4) 0.4324(3) 0.0589(17) Uani 1.000000 .
O15 O 0.7369(6) 0.6170(4) 0.5100(3) 0.072(2) Uani 1.000000 .
N3 N 0.4789(5) 0.8913(4) 0.5074(3) 0.0412(15) Uani 1.000000 .
N2 N 0.5770(6) 0.6422(5) 0.5041(3) 0.058(2) Uani 1.000000 .
C3 C 0.6625(8) 0.6459(6) 0.5256(4) 0.056(2) Uani 1.000000 .
H3 H 0.6685(8) 0.6739(6) 0.5567(4) 0.067(3) Uiso 1.000000 R
C8 C 0.5711(9) 0.9016(7) 0.5335(5) 0.068(3) Uani 1.000000 .
H8a H 0.6221(10) 0.882(4) 0.5120(15) 0.102(4) Uiso 1.000000 GR
H8b H 0.582(3) 0.9546(8) 0.540(3) 0.102(4) Uiso 1.000000 GR
H8c H 0.572(2) 0.875(4) 0.5667(16) 0.102(4) Uiso 1.000000 GR
C5 C 0.4711(7) 0.8758(5) 0.4567(3) 0.047(2) Uani 1.000000 .
H5 H 0.5293(7) 0.8724(5) 0.4384(3) 0.056(2) Uiso 1.000000 R
C7 C 0.3947(9) 0.8966(8) 0.5372(4) 0.070(3) Uani 1.000000 .
H7a H 0.398(3) 0.861(4) 0.566(2) 0.105(5) Uiso 1.000000 GR
H7b H 0.390(4) 0.9467(16) 0.551(3) 0.105(5) Uiso 1.000000 GR
H7c H 0.3378(10) 0.886(5) 0.5151(9) 0.105(5) Uiso 1.000000 GR
C1 C 0.4959(12) 0.6788(11) 0.5258(7) 0.120(5) Uani 1.000000 .
H1a H 0.500(6) 0.675(7) 0.5636(7) 0.180(7) Uiso 1.000000 GR
H1b H 0.496(6) 0.731(2) 0.516(5) 0.180(7) Uiso 1.000000 GR
H1c H 0.4362(13) 0.656(5) 0.513(5) 0.180(7) Uiso 1.000000 GR
C9 C 0.5608(13) 0.6052(11) 0.4569(7) 0.120(5) Uani 1.000000 .
H9a H 0.590(9) 0.633(4) 0.4290(11) 0.180(7) Uiso 1.000000 GR
H9b H 0.590(10) 0.556(3) 0.459(2) 0.180(7) Uiso 1.000000 GR
H9c H 0.4913(13) 0.601(8) 0.450(3) 0.180(7) Uiso 1.000000 GR


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 O5 2.061(4) . ?
Co1 O6 2.045(4) . ?
Co1 O9 2.114(4) . ?
Co1 O10 2.044(4) . ?
Co1 O12 2.060(4) . ?
Co1 O1 2.113(4) . ?
Co2 O2 1.979(4) . ?
Co2 O3 1.956(4) . ?
Co2 N13 2.074(5) . ?
Co2 O1 2.233(4) . ?
Co2 O7 2.045(4) . ?
Co2 C4 2.489(6) . ?
Co3 O4 2.030(4) . ?
Co3 O8 2.022(4) . ?
Co3 O9 2.189(4) . ?
Co3 O11 2.124(4) . ?
Co3 N15 2.095(5) . ?
Co3 C22 2.496(6) . ?
Co3 O13 2.164(5) . ?
O2 C29 1.280(7) 4_575 ?
O3 C20 1.285(7) . ?
O4 C14 1.270(7) . ?
O5 C29 1.236(7) 4_575 ?
O6 C20 1.247(7) . ?
O8 C27 1.277(7) 4_675 ?
O9 C22 1.262(7) . ?
O10 C14 1.241(7) . ?
O11 C22 1.265(7) . ?
O12 C27 1.246(7) 4_675 ?
N13 C30 1.342(8) . ?
N13 C52 1.344(8) . ?
C14 C35 1.488(8) . ?
N15 C33 1.341(8) 1_565 ?
N15 C72 1.342(8) 1_565 ?
C17 C20 1.496(8) . ?
C17 C32 1.395(8) . ?
C17 C43 1.390(8) . ?
C19 C35 1.388(8) . ?
C19 C38 1.381(8) . ?
C22 C56 1.489(8) . ?
C23 C24 1.393(8) . ?
C23 C28 1.380(9) . ?
C24 C29 1.496(8) . ?
C24 C40 1.402(8) . ?
C25 C37 1.473(8) . ?
C25 C41 1.407(8) . ?
C25 C48 1.403(8) . ?
C26 C34 1.392(8) . ?
C26 C47 1.386(8) . ?
C27 C49 1.495(8) . ?
C28 C36 1.402(8) . ?
C30 C42 1.381(8) . ?
C31 C36 1.474(8) . ?
C31 C38 1.396(8) . ?
C31 C44 1.405(8) . ?
C32 C41 1.380(8) . ?
C33 C50 1.390(8) . ?
C34 C60 1.398(8) . ?
C34 C4 1.472(8) 1_455 ?
C35 C53 1.399(8) . ?
C36 C65 1.407(8) . ?
C37 C55 1.403(8) . ?
C37 C64 1.400(8) . ?
C39 C45 1.397(9) . ?
C39 C52 1.386(8) . ?
C40 C65 1.382(8) . ?
C42 C45 1.394(9) . ?
C43 C48 1.380(8) . ?
C44 C53 1.381(9) . ?
C45 C74 1.500(8) . ?
C46 C49 1.392(8) . ?
C46 C64 1.385(9) . ?
C47 C57 1.398(8) . ?
C49 C51 1.384(8) . ?
C50 C74 1.379(9) . ?
C51 C55 1.383(8) . ?
C54 C63 1.393(9) . ?
C54 C70 1.396(8) . ?
C56 C66 1.384(8) . ?
C56 C70 1.389(8) . ?
C57 C61 1.407(8) . ?
C57 C63 1.471(8) . ?
C58 C63 1.411(8) . ?
C58 C66 1.372(9) . ?
C59 C72 1.385(8) . ?
C59 C74 1.386(9) . ?
C60 C61 1.390(8) . ?
O16 C71 1.241(9) . ?
N62 C71 1.317(9) . ?
N62 C76 1.453(9) . ?
N62 C86 1.447(10) . ?
N73 C83 1.447(12) . ?
N73 C90 1.377(13) . ?
N73 C99 1.392(16) . ?
O79 C90 1.236(13) . ?
O1 C4 1.258(7) . ?
O7 C4 1.273(7) . ?
O14 C5 1.203(12) . ?
O15 C3 1.234(13) . ?
N3 C8 1.442(13) . ?
N3 C5 1.342(11) . ?
N3 C7 1.420(12) . ?
N2 C3 1.299(12) . ?
N2 C1 1.433(17) . ?
N2 C9 1.404(15) . ?

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
O6 Co1 O5 93.11(17) . . ?
O9 Co1 O5 86.59(16) . . ?
O9 Co1 O6 90.22(16) . . ?
O10 Co1 O5 177.64(16) . . ?
O10 Co1 O6 84.69(17) . . ?
O10 Co1 O9 94.23(16) . . ?
O12 Co1 O5 90.09(17) . . ?
O12 Co1 O6 176.78(17) . . ?
O12 Co1 O9 90.31(16) . . ?
O12 Co1 O10 92.11(17) . . ?
O1 Co1 O5 87.76(16) . . ?
O1 Co1 O6 90.54(17) . . ?
O1 Co1 O9 174.33(15) . . ?
O1 Co1 O10 91.43(16) . . ?
O1 Co1 O12 89.24(17) . . ?
O3 Co2 O2 115.62(18) . . ?
N13 Co2 O2 94.10(18) . . ?
N13 Co2 O3 100.61(18) . . ?
O1 Co2 O2 91.90(16) . . ?
O1 Co2 O3 98.65(16) . . ?
O1 Co2 N13 154.93(17) . . ?
O7 Co2 O2 132.28(18) . . ?
O7 Co2 O3 107.25(18) . . ?
O7 Co2 N13 97.82(18) . . ?
O7 Co2 O1 60.93(15) . . ?
C4 Co2 O2 114.45(18) . . ?
C4 Co2 O3 104.44(18) . . ?
C4 Co2 N13 127.53(19) . . ?
C4 Co2 O1 30.29(16) . . ?
C4 Co2 O7 30.66(17) . . ?
O8 Co3 O4 96.18(18) . . ?
O9 Co3 O4 90.53(16) . . ?
O9 Co3 O8 108.34(16) . . ?
O11 Co3 O4 90.83(18) . . ?
O11 Co3 O8 167.22(17) . . ?
O11 Co3 O9 60.78(15) . . ?
N15 Co3 O4 92.52(19) . . ?
N15 Co3 O8 95.25(19) . . ?
N15 Co3 O9 155.74(19) . . ?
N15 Co3 O11 95.10(18) . . ?
C22 Co3 O4 91.40(18) . . ?
C22 Co3 O8 138.23(18) . . ?
C22 Co3 O9 30.35(17) . . ?
C22 Co3 O11 30.44(17) . . ?
C22 Co3 N15 125.5(2) . . ?
O13 Co3 O4 176.7(2) . . ?
O13 Co3 O8 84.7(2) . . ?
O13 Co3 O9 86.16(19) . . ?
O13 Co3 O11 87.7(2) . . ?
O13 Co3 N15 90.6(2) . . ?
O13 Co3 C22 85.8(2) . . ?
C29 O2 Co2 121.3(4) 4_575 . ?
C20 O3 Co2 129.5(4) . . ?
C14 O4 Co3 123.2(4) . . ?
C29 O5 Co1 140.6(4) 4_575 . ?
C20 O6 Co1 138.7(4) . . ?
C27 O8 Co3 121.1(4) 4_675 . ?
Co3 O9 Co1 103.86(16) . . ?
C22 O9 Co1 155.4(4) . . ?
C22 O9 Co3 88.4(3) . . ?
C14 O10 Co1 133.2(4) . . ?
C22 O11 Co3 91.3(4) . . ?
C27 O12 Co1 133.4(4) 4_675 . ?
C30 N13 Co2 121.6(4) . . ?
C52 N13 Co2 119.6(4) . . ?
C52 N13 C30 118.5(5) . . ?
O10 C14 O4 125.2(5) . . ?
C35 C14 O4 116.8(5) . . ?
C35 C14 O10 118.1(5) . . ?
C33 N15 Co3 117.6(4) 1_565 . ?
C72 N15 Co3 124.2(4) 1_565 . ?
C72 N15 C33 118.1(5) 1_565 1_565 ?
C32 C17 C20 119.5(5) . . ?
C43 C17 C20 121.0(5) . . ?
C43 C17 C32 119.5(5) . . ?
C38 C19 C35 121.0(6) . . ?
O6 C20 O3 126.8(5) . . ?
C17 C20 O3 116.2(5) . . ?
C17 C20 O6 117.1(5) . . ?
O9 C22 Co3 61.3(3) . . ?
O11 C22 Co3 58.3(3) . . ?
O11 C22 O9 119.5(5) . . ?
C56 C22 Co3 175.1(4) . . ?
C56 C22 O9 120.4(5) . . ?
C56 C22 O11 120.0(5) . . ?
C28 C23 C24 120.7(5) . . ?
C29 C24 C23 119.4(5) . . ?
C40 C24 C23 119.3(5) . . ?
C40 C24 C29 121.2(5) . . ?
C41 C25 C37 121.7(5) . . ?
C48 C25 C37 120.1(5) . . ?
C48 C25 C41 118.2(5) . . ?
C47 C26 C34 121.4(6) . . ?
O12 C27 O8 125.9(5) 4_576 4_576 ?
C49 C27 O8 117.0(5) . 4_576 ?
C49 C27 O12 117.0(5) . 4_576 ?
C36 C28 C23 120.8(5) . . ?
O5 C29 O2 125.6(5) 4_676 4_676 ?
C24 C29 O2 116.9(5) . 4_676 ?
C24 C29 O5 117.5(5) . 4_676 ?
C42 C30 N13 122.7(6) . . ?
C38 C31 C36 121.0(5) . . ?
C44 C31 C36 121.1(5) . . ?
C44 C31 C38 117.9(6) . . ?
C41 C32 C17 120.6(5) . . ?
C50 C33 N15 122.6(6) . 1_545 ?
C60 C34 C26 119.0(5) . . ?
C4 C34 C26 120.8(5) 1_455 . ?
C4 C34 C60 120.2(5) 1_455 . ?
C19 C35 C14 121.1(5) . . ?
C53 C35 C14 120.2(5) . . ?
C53 C35 C19 118.7(5) . . ?
C31 C36 C28 121.9(5) . . ?
C65 C36 C28 118.0(5) . . ?
C65 C36 C31 120.1(5) . . ?
C55 C37 C25 120.5(5) . . ?
C64 C37 C25 121.5(5) . . ?
C64 C37 C55 117.9(6) . . ?
C31 C38 C19 121.0(6) . . ?
C52 C39 C45 119.3(6) . . ?
C65 C40 C24 119.7(6) . . ?
C32 C41 C25 120.4(5) . . ?
C45 C42 C30 119.2(6) . . ?
C48 C43 C17 120.1(5) . . ?
C53 C44 C31 121.0(6) . . ?
C42 C45 C39 118.0(6) . . ?
C74 C45 C39 120.4(6) . . ?
C74 C45 C42 121.7(6) . . ?
C64 C46 C49 120.8(6) . . ?
C57 C47 C26 120.5(6) . . ?
C43 C48 C25 121.2(5) . . ?
C46 C49 C27 121.4(5) . . ?
C51 C49 C27 119.9(5) . . ?
C51 C49 C46 118.6(5) . . ?
C74 C50 C33 118.9(6) . . ?
C55 C51 C49 121.0(5) . . ?
C39 C52 N13 122.3(6) . . ?
C44 C53 C35 120.5(6) . . ?
C70 C54 C63 121.4(6) . . ?
C51 C55 C37 120.6(5) . . ?
C66 C56 C22 118.9(5) . . ?
C70 C56 C22 121.4(5) . . ?
C70 C56 C66 119.6(6) . . ?
C61 C57 C47 117.8(6) . . ?
C63 C57 C47 121.8(6) . . ?
C63 C57 C61 120.3(5) . . ?
C66 C58 C63 120.2(6) . . ?
C74 C59 C72 119.1(6) . . ?
C61 C60 C34 119.5(6) . . ?
C60 C61 C57 121.8(5) . . ?
C57 C63 C54 120.8(6) . . ?
C58 C63 C54 118.0(6) . . ?
C58 C63 C57 121.0(6) . . ?
C46 C64 C37 120.6(6) . . ?
C40 C65 C36 121.4(6) . . ?
C58 C66 C56 121.3(6) . . ?
C56 C70 C54 119.3(6) . . ?
C59 C72 N15 122.5(6) . 1_545 ?
C50 C74 C45 120.8(6) . . ?
C59 C74 C45 120.4(6) . . ?
C59 C74 C50 118.7(6) . . ?
C76 N62 C71 121.5(7) . . ?
C86 N62 C71 121.0(6) . . ?
C86 N62 C76 117.4(6) . . ?
N62 C71 O16 125.1(7) . . ?
C90 N73 C83 120.0(10) . . ?
C99 N73 C83 119.4(11) . . ?
C99 N73 C90 120.6(9) . . ?
O79 C90 N73 126.0(10) . . ?
Co2 O1 Co1 107.70(17) . . ?
C4 O1 Co1 150.1(4) . . ?
C4 O1 Co2 86.2(3) . . ?
C4 O7 Co2 94.3(3) . . ?
C34 C4 Co2 175.0(4) 1_655 . ?
O1 C4 Co2 63.5(3) . . ?
O1 C4 C34 121.4(5) . 1_655 ?
O7 C4 Co2 55.0(3) . . ?
O7 C4 C34 120.0(5) . 1_655 ?
O7 C4 O1 118.5(5) . . ?
C5 N3 C8 122.0(9) . . ?
C7 N3 C8 118.1(9) . . ?
C7 N3 C5 119.8(9) . . ?
C1 N2 C3 121.8(10) . . ?
C9 N2 C3 121.3(11) . . ?
C9 N2 C1 116.8(11) . . ?
N2 C3 O15 126.9(10) . . ?
N3 C5 O14 125.9(9) . . ?

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 O5 C29 O2 41.7(6) . . 4_575 . ?
Co1 O5 C29 C24 -140.0(6) . . 4_575 4_575 ?
Co1 O6 C20 O3 -3.6(6) . . . . ?
Co1 O6 C20 C17 176.7(6) . . . . ?
Co1 O9 C22 Co3 120.9(10) . . . . ?
Co1 O9 C22 O11 118.9(9) . . . . ?
Co1 O9 C22 C56 -64.3(9) . . . . ?
Co1 O10 C14 O4 -42.6(5) . . . . ?
Co1 O10 C14 C35 136.3(5) . . . . ?
Co1 O12 C27 O8 -27.2(6) . . 4_675 . ?
Co1 O12 C27 C49 155.2(5) . . 4_675 4_675 ?
Co1 O1 C4 Co2 119.7(9) . . . . ?
Co1 O1 C4 C34 -61.0(8) . . . 1_655 ?
Co1 O1 C4 O7 121.5(8) . . . . ?
Co2 O2 C29 O5 3.4(5) . . 4_575 . ?
Co2 O2 C29 C24 -175.0(4) . . 4_575 4_575 ?
Co2 O3 C20 O6 15.5(5) . . . . ?
Co2 O3 C20 C17 -164.9(5) . . . . ?
Co2 N13 C30 C42 -174.4(5) . . . . ?
Co2 N13 C52 C39 172.1(5) . . . . ?
Co2 O1 C4 C34 179.3(3) . . . 1_655 ?
Co2 O1 C4 O7 1.8(3) . . . . ?
Co2 O7 C4 C34 -179.5(3) . . . 1_655 ?
Co2 O7 C4 O1 -1.9(4) . . . . ?
Co3 O4 C14 O10 -3.7(5) . . . . ?
Co3 O4 C14 C35 177.4(4) . . . . ?
Co3 O8 C27 O12 -22.6(5) . . 4_675 . ?
Co3 O8 C27 C49 155.0(4) . . 4_675 4_675 ?
Co3 O9 C22 O11 -2.0(4) . . . . ?
Co3 O9 C22 C56 174.7(3) . . . . ?
Co3 O11 C22 O9 2.1(4) . . . . ?
Co3 O11 C22 C56 -174.7(3) . . . . ?
Co3 N15 C33 C50 -176.2(5) . . 1_565 1_565 ?
Co3 N15 C72 C59 175.7(6) . . 1_565 1_565 ?
O2 C29 C24 C23 171.0(5) 4_676 . . . ?
O2 C29 C24 C40 -7.4(6) 4_676 . . . ?
O3 C20 C17 C32 155.3(5) . . . . ?
O3 C20 C17 C43 -24.6(6) . . . . ?
O4 C14 C35 C19 1.4(6) . . . . ?
O4 C14 C35 C53 -176.1(5) . . . . ?
O5 C29 C24 C23 -10.5(6) 4_676 . . . ?
O5 C29 C24 C40 171.1(5) 4_676 . . . ?
O6 C20 C17 C32 -25.0(6) . . . . ?
O6 C20 C17 C43 155.0(5) . . . . ?
O8 C27 C49 C46 8.0(7) 4_576 . . . ?
O8 C27 C49 C51 -176.0(6) 4_576 . . . ?
O9 C22 C56 C66 -167.2(6) . . . . ?
O9 C22 C56 C70 9.0(7) . . . . ?
O10 C14 C35 C19 -177.6(5) . . . . ?
O10 C14 C35 C53 4.9(6) . . . . ?
O11 C22 C56 C66 9.5(7) . . . . ?
O11 C22 C56 C70 -174.3(6) . . . . ?
O12 C27 C49 C46 -169.9(6) 4_576 . . . ?
O12 C27 C49 C51 6.1(7) 4_576 . . . ?
N13 C30 C42 C45 1.8(8) . . . . ?
N13 C52 C39 C45 3.1(7) . . . . ?
C14 C35 C19 C38 -177.8(6) . . . . ?
C14 C35 C53 C44 178.7(6) . . . . ?
N15 C33 C50 C74 0.8(8) 1_545 . . . ?
N15 C72 C59 C74 -0.4(9) 1_545 . . . ?
C17 C32 C41 C25 -2.8(7) . . . . ?
C17 C43 C48 C25 -0.8(7) . . . . ?
C19 C35 C53 C44 1.1(7) . . . . ?
C19 C38 C31 C36 176.5(6) . . . . ?
C19 C38 C31 C44 -2.0(8) . . . . ?
C22 C56 C66 C58 172.4(6) . . . . ?
C22 C56 C70 C54 -173.9(6) . . . . ?
C23 C24 C40 C65 -0.6(7) . . . . ?
C23 C28 C36 C31 178.7(6) . . . . ?
C23 C28 C36 C65 0.2(8) . . . . ?
C24 C40 C65 C36 -0.3(7) . . . . ?
C25 C37 C55 C51 171.9(6) . . . . ?
C25 C37 C64 C46 -172.7(7) . . . . ?
C26 C34 C60 C61 1.0(7) . . . . ?
C26 C34 C4 O1 178.2(6) . . 1_455 1_455 ?
C26 C34 C4 O7 -4.2(7) . . 1_455 1_455 ?
C26 C47 C57 C61 0.1(8) . . . . ?
C26 C47 C57 C63 -175.8(6) . . . . ?
C27 C49 C46 C64 170.1(7) . . . . ?
C27 C49 C51 C55 -171.0(6) . . . . ?
C28 C36 C31 C38 145.3(6) . . . . ?
C28 C36 C31 C44 -36.3(7) . . . . ?
C28 C36 C65 C40 0.5(7) . . . . ?
C30 C42 C45 C39 -0.4(8) . . . . ?
C30 C42 C45 C74 179.9(6) . . . . ?
C31 C36 C65 C40 -178.1(6) . . . . ?
C31 C44 C53 C35 -2.5(8) . . . . ?
C33 C50 C74 C45 178.8(6) . . . . ?
C33 C50 C74 C59 -1.3(8) . . . . ?
C34 C60 C61 C57 -0.2(7) . . . . ?
C37 C55 C51 C49 0.5(8) . . . . ?
C37 C64 C46 C49 1.1(9) . . . . ?
C39 C45 C74 C50 -142.4(6) . . . . ?
C39 C45 C74 C59 37.7(7) . . . . ?
C42 C45 C74 C50 37.4(7) . . . . ?
C42 C45 C74 C59 -142.6(7) . . . . ?
C45 C74 C59 C72 -179.0(7) . . . . ?
C46 C49 C51 C55 5.2(8) . . . . ?
C47 C57 C61 C60 -0.4(7) . . . . ?
C47 C57 C63 C54 31.2(7) . . . . ?
C47 C57 C63 C58 -152.9(7) . . . . ?
C50 C74 C59 C72 1.1(8) . . . . ?
C54 C63 C57 C61 -144.5(6) . . . . ?
C54 C63 C58 C66 2.5(8) . . . . ?
C54 C70 C56 C66 2.3(8) . . . . ?
C56 C66 C58 C63 1.5(8) . . . . ?
C57 C63 C58 C66 -173.5(7) . . . . ?
O16 C71 N62 C76 -179.9(8) . . . . ?
O16 C71 N62 C86 -1.5(10) . . . . ?
O14 C5 N3 C8 179.3(10) . . . . ?
O14 C5 N3 C7 0.5(13) . . . . ?
O15 C3 N2 C1 -179.5(15) . . . . ?
O15 C3 N2 C9 -3.0(17) . . . . ?

_smtbx_masks_special_details     ?
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 0.161 0.887 0.498 24.8 1.2 ?
2 0.167 0.125 0.771 7.2 0.0 ?
3 0.208 0.724 0.271 8.1 0.3 ?
4 0.236 0.365 0.597 7.2 1.1 ?
5 0.264 0.865 0.903 7.2 1.1 ?
6 0.292 0.224 0.229 8.1 0.3 ?
7 0.339 0.387 0.002 24.8 0.9 ?
8 0.333 0.625 0.729 7.2 0.0 ?
9 0.661 0.613 -0.002 24.8 1.2 ?
10 0.667 0.375 0.271 7.2 0.0 ?
11 0.708 0.776 0.771 8.1 0.3 ?
12 0.736 0.135 0.097 7.2 1.0 ?
13 0.764 0.635 0.403 7.2 1.1 ?
14 0.839 0.113 0.502 24.8 0.9 ?
15 0.792 0.276 0.729 8.1 0.3 ?
16 0.833 0.875 0.229 7.2 0.0 ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.254
_oxdiff_exptl_absorpt_empirical_full_min 0.661
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.79(4)
2 0.21(4)

