# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_lll01
_database_code_depnum_ccdc_archive 'CCDC 2043312'
loop_
_audit_author_name
_audit_author_address
JIN
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2021-04-30 deposited with the CCDC.	2021-09-08 downloaded from the CCDC.
;
_audit_creation_date             2020-11-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 Cl4 Co N3'
_chemical_formula_sum            'C21 H25 Cl4 Co N3'
_chemical_formula_weight         520.17
_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'
Cl Cl 0.3639 0.7018 '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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.1201(4)
_cell_length_b                   12.8517(3)
_cell_length_c                   14.6087(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.5640(10)
_cell_angle_gamma                90
_cell_volume                     2540.99(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      3.16
_shelx_estimated_absorpt_T_max   0.458
_shelx_estimated_absorpt_T_min   0.259
_exptl_absorpt_coefficient_mu    9.254
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46749
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        64.997
_diffrn_reflns_theta_max         64.996
_diffrn_reflns_theta_min         4.670
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4174
_reflns_number_total             4292
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.415
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.047
_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)+(0.0393P)²+2.9306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0794
_refine_special_details          ?
_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.a Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00C), C00H(H00D,H00E), C00J(H00F,H00G), C00N(H00L,H00M), C00Q(H00R,
 H00S), C00R(H00T,H00U)
2.b Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00K(H00K), C00P(H00Q)
2.c Idealised Me refined as rotating group:
 C00L(H00H,H00I,H00J), C00O(H00N,H00O,H00P), C00T(H00V,H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Co01 Co 0.31255(2) 0.65486(2) 0.24821(2) 0.00888(10) Uani 1 1 d . . . . .
Cl02 Cl 0.47622(3) 0.66863(4) 0.24690(3) 0.01329(12) Uani 1 1 d . . . . .
Cl03 Cl 0.21115(3) 0.70749(4) 0.10521(3) 0.01491(12) Uani 1 1 d . . . . .
Cl04 Cl 0.37890(4) 0.44350(4) 0.09595(4) 0.01965(13) Uani 1 1 d . . . . .
Cl05 Cl 0.05283(4) 0.44522(4) 0.21741(4) 0.01961(13) Uani 1 1 d . . . . .
N006 N 0.34537(12) 0.59695(13) 0.38516(12) 0.0091(3) Uani 1 1 d . . . . .
N007 N 0.30260(12) 0.79359(13) 0.33482(12) 0.0105(4) Uani 1 1 d . . . . .
N008 N 0.26580(12) 0.48973(13) 0.23385(12) 0.0115(4) Uani 1 1 d . . . . .
C009 C 0.39337(14) 0.51529(16) 0.56671(15) 0.0109(4) Uani 1 1 d . . . . .
H009 H 0.412991 0.487782 0.629670 0.013 Uiso 1 1 calc R U . . .
C00A C 0.38980(14) 0.62155(16) 0.55294(14) 0.0103(4) Uani 1 1 d . . . . .
H00A H 0.403088 0.667587 0.605975 0.012 Uiso 1 1 calc R U . . .
C00B C 0.36631(14) 0.66060(15) 0.45970(15) 0.0099(4) Uani 1 1 d . . . . .
C00C C 0.36815(14) 0.44771(16) 0.48815(15) 0.0104(4) Uani 1 1 d . . . . .
C00D C 0.36334(15) 0.77460(15) 0.43497(14) 0.0108(4) Uani 1 1 d . . . . .
H00B H 0.335244 0.814150 0.479235 0.013 Uiso 1 1 calc R U . . .
H00C H 0.431451 0.799956 0.443118 0.013 Uiso 1 1 calc R U . . .
C00E C 0.34238(14) 0.49323(15) 0.39833(14) 0.0089(4) Uani 1 1 d . . . . .
C00F C 0.29902(14) 0.43464(15) 0.30981(15) 0.0107(4) Uani 1 1 d . . . . .
C00G C 0.25348(15) 0.41974(16) 0.07470(15) 0.0121(4) Uani 1 1 d . . . . .
C00H C 0.29228(16) 0.31851(16) 0.31761(15) 0.0140(4) Uani 1 1 d . . . . .
H00D H 0.301436 0.285584 0.259457 0.017 Uiso 1 1 calc R U . . .
H00E H 0.225838 0.299435 0.322150 0.017 Uiso 1 1 calc R U . . .
C00I C 0.21098(15) 0.44122(15) 0.14747(15) 0.0114(4) Uani 1 1 d . . . . .
C00J C 0.36451(16) 0.33117(15) 0.49688(15) 0.0129(4) Uani 1 1 d . . . . .
H00F H 0.302135 0.310924 0.510275 0.015 Uiso 1 1 calc R U . . .
H00G H 0.420116 0.307737 0.551112 0.015 Uiso 1 1 calc R U . . .
C00K C 0.19908(16) 0.37877(16) -0.01182(15) 0.0141(4) Uani 1 1 d . . . . .
H00K H 0.230395 0.365798 -0.060258 0.017 Uiso 1 1 calc R U . . .
C00L C 0.14269(15) 0.72166(17) 0.35364(16) 0.0158(4) Uani 1 1 d . . . . .
H00H H 0.146863 0.663745 0.311331 0.024 Uiso 1 1 calc R U . . .
H00I H 0.073204 0.739801 0.344577 0.024 Uiso 1 1 calc R U . . .
H00J H 0.172837 0.701069 0.420190 0.024 Uiso 1 1 calc R U . . .
C00M C 0.11024(15) 0.41936(16) 0.12874(15) 0.0134(4) Uani 1 1 d . . . . .
C00N C 0.19724(15) 0.81534(17) 0.33011(16) 0.0147(4) Uani 1 1 d . . . . .
H00L H 0.162169 0.839884 0.265034 0.018 Uiso 1 1 calc R U . . .
H00M H 0.195376 0.872212 0.375273 0.018 Uiso 1 1 calc R U . . .
C00O C 0.35320(19) 0.98574(17) 0.34455(17) 0.0215(5) Uani 1 1 d . . . . .
H00N H 0.386679 1.036299 0.314277 0.032 Uiso 1 1 calc R U . . .
H00O H 0.391512 0.976087 0.411392 0.032 Uiso 1 1 calc R U . . .
H00P H 0.287096 1.011489 0.341722 0.032 Uiso 1 1 calc R U . . .
C00P C 0.05454(15) 0.37828(16) 0.04281(16) 0.0146(4) Uani 1 1 d . . . . .
H00Q H -0.013892 0.365030 0.032522 0.018 Uiso 1 1 calc R U . . .
C00Q C 0.34437(16) 0.88237(16) 0.29221(15) 0.0141(4) Uani 1 1 d . . . . .
H00R H 0.302337 0.892893 0.225941 0.017 Uiso 1 1 calc R U . . .
H00S H 0.410895 0.862121 0.288702 0.017 Uiso 1 1 calc R U . . .
C00R C 0.37087(15) 0.27773(16) 0.40555(15) 0.0133(4) Uani 1 1 d . . . . .
H00T H 0.362104 0.201809 0.411260 0.016 Uiso 1 1 calc R U . . .
H00U H 0.437233 0.289641 0.397336 0.016 Uiso 1 1 calc R U . . .
C00S C 0.09933(16) 0.35628(16) -0.02898(15) 0.0146(4) Uani 1 1 d . . . . .
C00T C 0.04251(17) 0.30574(19) -0.12119(16) 0.0205(5) Uani 1 1 d . . . . .
H00V H 0.066821 0.331789 -0.173375 0.031 Uiso 1 1 calc R U . . .
H00W H -0.027837 0.322368 -0.134334 0.031 Uiso 1 1 calc R U . . .
H00X H 0.051528 0.230145 -0.115913 0.031 Uiso 1 1 calc R U . . .


_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
Co01 Cl02 2.3233(6) . ?
Co01 Cl03 2.2730(6) . ?
Co01 N006 2.0597(17) . ?
Co01 N007 2.2138(17) . ?
Co01 N008 2.2146(17) . ?
Cl04 C00G 1.736(2) . ?
Cl05 C00M 1.745(2) . ?
N006 C00B 1.326(3) . ?
N006 C00E 1.349(3) . ?
N007 C00D 1.490(3) . ?
N007 C00N 1.496(3) . ?
N007 C00Q 1.499(3) . ?
N008 C00F 1.287(3) . ?
N008 C00I 1.422(3) . ?
C009 H009 0.9500 . ?
C009 C00A 1.379(3) . ?
C009 C00C 1.402(3) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.400(3) . ?
C00B C00D 1.507(3) . ?
C00C C00E 1.387(3) . ?
C00C C00J 1.505(3) . ?
C00D H00B 0.9900 . ?
C00D H00C 0.9900 . ?
C00E C00F 1.471(3) . ?
C00F C00H 1.502(3) . ?
C00G C00I 1.389(3) . ?
C00G C00K 1.382(3) . ?
C00H H00D 0.9900 . ?
C00H H00E 0.9900 . ?
C00H C00R 1.531(3) . ?
C00I C00M 1.398(3) . ?
C00J H00F 0.9900 . ?
C00J H00G 0.9900 . ?
C00J C00R 1.526(3) . ?
C00K H00K 0.9500 . ?
C00K C00S 1.389(3) . ?
C00L H00H 0.9800 . ?
C00L H00I 0.9800 . ?
C00L H00J 0.9800 . ?
C00L C00N 1.521(3) . ?
C00M C00P 1.382(3) . ?
C00N H00L 0.9900 . ?
C00N H00M 0.9900 . ?
C00O H00N 0.9800 . ?
C00O H00O 0.9800 . ?
C00O H00P 0.9800 . ?
C00O C00Q 1.520(3) . ?
C00P H00Q 0.9500 . ?
C00P C00S 1.399(3) . ?
C00Q H00R 0.9900 . ?
C00Q H00S 0.9900 . ?
C00R H00T 0.9900 . ?
C00R H00U 0.9900 . ?
C00S C00T 1.505(3) . ?
C00T H00V 0.9800 . ?
C00T H00W 0.9800 . ?
C00T H00X 0.9800 . ?

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
Cl03 Co01 Cl02 109.71(2) . . ?
N006 Co01 Cl02 94.97(5) . . ?
N006 Co01 Cl03 155.31(5) . . ?
N006 Co01 N007 76.66(6) . . ?
N006 Co01 N008 73.99(6) . . ?
N007 Co01 Cl02 99.71(5) . . ?
N007 Co01 Cl03 99.18(5) . . ?
N007 Co01 N008 139.48(6) . . ?
N008 Co01 Cl02 110.03(5) . . ?
N008 Co01 Cl03 96.05(5) . . ?
C00B N006 Co01 120.69(14) . . ?
C00B N006 C00E 120.06(18) . . ?
C00E N006 Co01 119.21(13) . . ?
C00D N007 Co01 108.46(12) . . ?
C00D N007 C00N 111.24(16) . . ?
C00D N007 C00Q 110.37(15) . . ?
C00N N007 Co01 110.40(12) . . ?
C00N N007 C00Q 110.04(16) . . ?
C00Q N007 Co01 106.21(12) . . ?
C00F N008 Co01 114.84(13) . . ?
C00F N008 C00I 119.75(17) . . ?
C00I N008 Co01 125.18(13) . . ?
C00A C009 H009 119.9 . . ?
C00A C009 C00C 120.26(19) . . ?
C00C C009 H009 119.9 . . ?
C009 C00A H00A 120.5 . . ?
C009 C00A C00B 119.04(19) . . ?
C00B C00A H00A 120.5 . . ?
N006 C00B C00A 120.89(18) . . ?
N006 C00B C00D 114.73(18) . . ?
C00A C00B C00D 124.37(18) . . ?
C009 C00C C00J 123.64(19) . . ?
C00E C00C C009 116.74(18) . . ?
C00E C00C C00J 119.59(18) . . ?
N007 C00D C00B 111.32(16) . . ?
N007 C00D H00B 109.4 . . ?
N007 C00D H00C 109.4 . . ?
C00B C00D H00B 109.4 . . ?
C00B C00D H00C 109.4 . . ?
H00B C00D H00C 108.0 . . ?
N006 C00E C00C 122.77(18) . . ?
N006 C00E C00F 113.74(17) . . ?
C00C C00E C00F 123.16(18) . . ?
N008 C00F C00E 115.76(18) . . ?
N008 C00F C00H 126.64(19) . . ?
C00E C00F C00H 117.49(18) . . ?
C00I C00G Cl04 118.00(16) . . ?
C00K C00G Cl04 120.21(17) . . ?
C00K C00G C00I 121.78(19) . . ?
C00F C00H H00D 109.5 . . ?
C00F C00H H00E 109.5 . . ?
C00F C00H C00R 110.94(17) . . ?
H00D C00H H00E 108.0 . . ?
C00R C00H H00D 109.5 . . ?
C00R C00H H00E 109.5 . . ?
C00G C00I N008 121.43(18) . . ?
C00G C00I C00M 116.59(18) . . ?
C00M C00I N008 121.84(19) . . ?
C00C C00J H00F 109.4 . . ?
C00C C00J H00G 109.4 . . ?
C00C C00J C00R 111.21(17) . . ?
H00F C00J H00G 108.0 . . ?
C00R C00J H00F 109.4 . . ?
C00R C00J H00G 109.4 . . ?
C00G C00K H00K 119.5 . . ?
C00G C00K C00S 121.0(2) . . ?
C00S C00K H00K 119.5 . . ?
H00H C00L H00I 109.5 . . ?
H00H C00L H00J 109.5 . . ?
H00I C00L H00J 109.5 . . ?
C00N C00L H00H 109.5 . . ?
C00N C00L H00I 109.5 . . ?
C00N C00L H00J 109.5 . . ?
C00I C00M Cl05 118.59(16) . . ?
C00P C00M Cl05 118.86(16) . . ?
C00P C00M C00I 122.6(2) . . ?
N007 C00N C00L 113.76(17) . . ?
N007 C00N H00L 108.8 . . ?
N007 C00N H00M 108.8 . . ?
C00L C00N H00L 108.8 . . ?
C00L C00N H00M 108.8 . . ?
H00L C00N H00M 107.7 . . ?
H00N C00O H00O 109.5 . . ?
H00N C00O H00P 109.5 . . ?
H00O C00O H00P 109.5 . . ?
C00Q C00O H00N 109.5 . . ?
C00Q C00O H00O 109.5 . . ?
C00Q C00O H00P 109.5 . . ?
C00M C00P H00Q 120.1 . . ?
C00M C00P C00S 119.75(19) . . ?
C00S C00P H00Q 120.1 . . ?
N007 C00Q C00O 116.23(18) . . ?
N007 C00Q H00R 108.2 . . ?
N007 C00Q H00S 108.2 . . ?
C00O C00Q H00R 108.2 . . ?
C00O C00Q H00S 108.2 . . ?
H00R C00Q H00S 107.4 . . ?
C00H C00R H00T 109.3 . . ?
C00H C00R H00U 109.3 . . ?
C00J C00R C00H 111.74(17) . . ?
C00J C00R H00T 109.3 . . ?
C00J C00R H00U 109.3 . . ?
H00T C00R H00U 107.9 . . ?
C00K C00S C00P 118.32(19) . . ?
C00K C00S C00T 120.4(2) . . ?
C00P C00S C00T 121.2(2) . . ?
C00S C00T H00V 109.5 . . ?
C00S C00T H00W 109.5 . . ?
C00S C00T H00X 109.5 . . ?
H00V C00T H00W 109.5 . . ?
H00V C00T H00X 109.5 . . ?
H00W C00T H00X 109.5 . . ?

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
Co01 N006 C00B C00A -179.24(14) . . . . ?
Co01 N006 C00B C00D 0.2(2) . . . . ?
Co01 N006 C00E C00C 176.73(14) . . . . ?
Co01 N006 C00E C00F -9.7(2) . . . . ?
Co01 N007 C00D C00B -30.26(19) . . . . ?
Co01 N007 C00N C00L 51.8(2) . . . . ?
Co01 N007 C00Q C00O -175.32(15) . . . . ?
Co01 N008 C00F C00E 13.5(2) . . . . ?
Co01 N008 C00F C00H -170.42(16) . . . . ?
Co01 N008 C00I C00G 71.6(2) . . . . ?
Co01 N008 C00I C00M -103.8(2) . . . . ?
Cl04 C00G C00I N008 5.5(3) . . . . ?
Cl04 C00G C00I C00M -178.81(15) . . . . ?
Cl04 C00G C00K C00S 178.00(16) . . . . ?
Cl05 C00M C00P C00S -179.54(16) . . . . ?
N006 C00B C00D N007 21.3(2) . . . . ?
N006 C00E C00F N008 -3.4(3) . . . . ?
N006 C00E C00F C00H -179.78(17) . . . . ?
N008 C00F C00H C00R 158.6(2) . . . . ?
N008 C00I C00M Cl05 -4.1(3) . . . . ?
N008 C00I C00M C00P 175.84(19) . . . . ?
C009 C00A C00B N006 1.6(3) . . . . ?
C009 C00A C00B C00D -177.81(18) . . . . ?
C009 C00C C00E N006 3.1(3) . . . . ?
C009 C00C C00E C00F -169.85(18) . . . . ?
C009 C00C C00J C00R -160.09(18) . . . . ?
C00A C009 C00C C00E 1.4(3) . . . . ?
C00A C009 C00C C00J -176.41(19) . . . . ?
C00A C00B C00D N007 -159.30(18) . . . . ?
C00B N006 C00E C00C -5.3(3) . . . . ?
C00B N006 C00E C00F 168.26(17) . . . . ?
C00C C009 C00A C00B -3.7(3) . . . . ?
C00C C00E C00F N008 170.18(19) . . . . ?
C00C C00E C00F C00H -6.2(3) . . . . ?
C00C C00J C00R C00H -53.8(2) . . . . ?
C00D N007 C00N C00L -68.6(2) . . . . ?
C00D N007 C00Q C00O -58.0(2) . . . . ?
C00E N006 C00B C00A 2.8(3) . . . . ?
C00E N006 C00B C00D -177.71(17) . . . . ?
C00E C00C C00J C00R 22.1(3) . . . . ?
C00E C00F C00H C00R -25.5(3) . . . . ?
C00F N008 C00I C00G -102.6(2) . . . . ?
C00F N008 C00I C00M 82.0(2) . . . . ?
C00F C00H C00R C00J 55.4(2) . . . . ?
C00G C00I C00M Cl05 -179.77(15) . . . . ?
C00G C00I C00M C00P 0.1(3) . . . . ?
C00G C00K C00S C00P 1.4(3) . . . . ?
C00G C00K C00S C00T -176.3(2) . . . . ?
C00I N008 C00F C00E -171.68(17) . . . . ?
C00I N008 C00F C00H 4.4(3) . . . . ?
C00I C00G C00K C00S -0.7(3) . . . . ?
C00I C00M C00P C00S 0.5(3) . . . . ?
C00J C00C C00E N006 -178.96(18) . . . . ?
C00J C00C C00E C00F 8.1(3) . . . . ?
C00K C00G C00I N008 -175.78(19) . . . . ?
C00K C00G C00I C00M -0.1(3) . . . . ?
C00M C00P C00S C00K -1.3(3) . . . . ?
C00M C00P C00S C00T 176.4(2) . . . . ?
C00N N007 C00D C00B 91.3(2) . . . . ?
C00N N007 C00Q C00O 65.2(2) . . . . ?
C00Q N007 C00D C00B -146.22(17) . . . . ?
C00Q N007 C00N C00L 168.74(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 0.000 0.000 0.000 221.5 55.0 ?
2 0.000 0.500 0.500 221.5 55.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
