# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_Co4_bdt
_database_code_depnum_ccdc_archive 'CCDC 1881071'
loop_
_audit_author_name
_audit_author_address
'Ning-Yu Huang'
;Sun Yat-Sen University
China
;
_audit_update_record             
;
2018-11-25 deposited with the CCDC.	2019-08-28 downloaded from the CCDC.
;
_audit_creation_date             2018-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '1(C60 H44 Co8 N36 O6)'
_chemical_formula_sum            'C60.01 H44.01 Co8 N36.01 O6'
_chemical_formula_weight         1837.04
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'

_cell_length_a                   25.33604(18)
_cell_length_b                   25.33604(18)
_cell_length_c                   25.33604(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16263.6(3)
_cell_formula_units_Z            3.99936
_cell_measurement_reflns_used    8683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4590
_cell_measurement_theta_min      2.9900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.510
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             3680
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16211
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.357
_diffrn_reflns_theta_min         3.021
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -95.00 -34.00   1.00   20.00    --  -32.00   0.00-108.00   61
  2  ω    -39.00  22.00   1.00   20.00    --  -32.00  72.00-180.00   61
  3  ω    -26.00  35.00   1.00   20.00    --  -32.00  72.00-108.00   61
  4  ω   -122.00 -60.00   1.00   20.00    --  -32.00   0.00 -36.00   62
  5  ω   -124.00 -20.00   1.00   50.00    -- -110.00  72.00-180.00  104
  6  ω   -185.00-109.00   1.00   50.00    -- -110.00 -72.00-108.00   76
  7  ω   -124.00 -20.00   1.00   50.00    -- -110.00  72.00 -36.00  104
  8  ω   -124.00 -35.00   1.00   50.00    -- -110.00  72.00-108.00   89
  9  ω   -167.00-131.00   1.00   50.00    -- -110.00 -72.00 -36.00   36
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196171000
_diffrn_orient_matrix_UB_12      0.0536518000
_diffrn_orient_matrix_UB_13      -0.0207800000
_diffrn_orient_matrix_UB_21      -0.0477459000
_diffrn_orient_matrix_UB_22      0.0029493000
_diffrn_orient_matrix_UB_23      -0.0375044000
_diffrn_orient_matrix_UB_31      -0.0321330000
_diffrn_orient_matrix_UB_32      0.0284647000
_diffrn_orient_matrix_UB_33      0.0431124000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                759
_reflns_number_total             799
_reflns_odcompleteness_completeness 99.46
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.11
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_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)'
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.000031(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         799
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1108P)²+33.1754P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1553
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Shared sites
{C1, N2}
3. Restrained distances
 O1-H1
 0.95 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(N2)
5. Others
 Fixed Sof: N2(0.25) C1(0.25) H1A(0.29167) C4(0.5) H4(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co1 Co 0.44082(2) 0.55918(2) 0.44082(2) 0.0151(4) Uani 1 6 d S T P . .
O1 O 0.5000 0.58067(14) 0.5000 0.0160(8) Uani 1 8 d DS T P . .
N1 N 0.38787(6) 0.52650(10) 0.38787(6) 0.0244(6) Uani 1 2 d S T P . .
N2 N 0.35251(8) 0.54302(12) 0.35251(8) 0.0326(7) Uani 0.5 2 d S T P A 4
C2 C 0.33019(11) 0.5000 0.33019(11) 0.0348(11) Uani 1 4 d S T P . .
C3 C 0.28909(12) 0.5000 0.28909(12) 0.0416(13) Uani 1 4 d S T P A .
C1 C 0.35251(8) 0.54302(12) 0.35251(8) 0.0326(7) Uani 0.5 2 d S T P A 3
H1A H 0.3446 0.5780 0.3446 0.039 Uiso 0.5833 2 calc RS T P A 3
C4 C 0.2779(3) 0.5450(2) 0.2610(3) 0.056(4) Uani 0.5 1 d . . . A -1
H4 H 0.304(2) 0.573(3) 0.271(3) 0.067 Uiso 0.5 1 d R . . B -1
H1 H 0.5000 0.6179(8) 0.5000 0.07(3) Uiso 1 8 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Co1 2.9990(8) 99_565 ?
Co1 Co1 2.9990(8) 100_655 ?
Co1 Co1 2.9990(8) 98_556 ?
Co1 O1 2.1893(10) 105_666 ?
Co1 O1 2.1893(10) 101_666 ?
Co1 O1 2.1893(10) . ?
Co1 N1 2.070(2) . ?
Co1 N1 2.070(2) 12_665 ?
Co1 N1 2.070(2) 6_566 ?
O1 Co1 2.1894(10) 3_656 ?
O1 Co1 2.1894(10) 98_556 ?
O1 Co1 2.1894(10) 100_655 ?
O1 H1 0.94(2) . ?
N1 N1 1.343(5) 99_565 ?
N1 N2 1.334(4) . ?
N2 C2 1.352(4) . ?
C2 N2 1.352(4) 99_565 ?
C2 C3 1.473(6) . ?
C2 C1 1.352(4) 99_565 ?
C3 C4 1.375(6) . ?
C4 H4 0.99(7) . ?

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
Co1 Co1 Co1 90.0 100_655 99_565 ?
Co1 Co1 Co1 90.0 98_556 99_565 ?
Co1 Co1 Co1 90.0 98_556 100_655 ?
O1 Co1 Co1 46.77(2) 101_666 99_565 ?
O1 Co1 Co1 46.77(2) . 100_655 ?
O1 Co1 Co1 104.40(9) . 99_565 ?
O1 Co1 Co1 46.77(2) 101_666 100_655 ?
O1 Co1 Co1 104.40(9) 101_666 98_556 ?
O1 Co1 Co1 104.40(9) 105_666 100_655 ?
O1 Co1 Co1 46.77(2) . 98_556 ?
O1 Co1 Co1 46.77(2) 105_666 99_565 ?
O1 Co1 Co1 46.77(2) 105_666 98_556 ?
O1 Co1 O1 82.61(13) 101_666 . ?
O1 Co1 O1 82.61(13) 101_666 105_666 ?
O1 Co1 O1 82.61(13) 105_666 . ?
N1 Co1 Co1 130.39(3) 6_566 99_565 ?
N1 Co1 Co1 130.39(3) 12_665 98_556 ?
N1 Co1 Co1 66.42(7) 12_665 100_655 ?
N1 Co1 Co1 66.42(7) 6_566 98_556 ?
N1 Co1 Co1 130.39(3) 12_665 99_565 ?
N1 Co1 Co1 130.39(3) . 98_556 ?
N1 Co1 Co1 66.42(7) . 99_565 ?
N1 Co1 Co1 130.39(3) . 100_655 ?
N1 Co1 Co1 130.39(3) 6_566 100_655 ?
N1 Co1 O1 90.50(8) . 101_666 ?
N1 Co1 O1 90.50(8) 12_665 101_666 ?
N1 Co1 O1 90.50(8) 6_566 105_666 ?
N1 Co1 O1 170.81(11) . . ?
N1 Co1 O1 90.50(8) 6_566 . ?
N1 Co1 O1 170.81(11) 6_566 101_666 ?
N1 Co1 O1 90.50(8) 12_665 . ?
N1 Co1 O1 90.50(8) . 105_666 ?
N1 Co1 O1 170.81(11) 12_665 105_666 ?
N1 Co1 N1 95.66(9) 12_665 6_566 ?
N1 Co1 N1 95.66(9) 12_665 . ?
N1 Co1 N1 95.66(9) 6_566 . ?
Co1 O1 Co1 151.21(18) . 3_656 ?
Co1 O1 Co1 86.46(4) . 98_556 ?
Co1 O1 Co1 86.46(4) 3_656 98_556 ?
Co1 O1 Co1 86.46(4) 3_656 100_655 ?
Co1 O1 Co1 86.46(4) . 100_655 ?
Co1 O1 Co1 151.21(18) 98_556 100_655 ?
Co1 O1 H1 104.40(9) . . ?
Co1 O1 H1 104.40(9) 3_656 . ?
Co1 O1 H1 104.40(9) 98_556 . ?
Co1 O1 H1 104.40(9) 100_655 . ?
N1 N1 Co1 113.58(7) 99_565 . ?
N2 N1 Co1 138.1(2) . . ?
N2 N1 N1 108.29(17) . 99_565 ?
N1 N2 C2 108.0(3) . . ?
N2 C2 N2 107.5(4) . 99_565 ?
N2 C2 C3 126.27(18) 99_565 . ?
N2 C2 C3 126.26(18) . . ?
C1 C2 C3 126.27(18) 99_565 . ?
C4 C3 C2 120.8(3) . . ?
C3 C4 H4 109(4) . . ?

_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 -0.067 -0.651 -0.126 10662.1 2995.1 ?

_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 2.723
_oxdiff_exptl_absorpt_empirical_full_min 0.729
