# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_ms_asb_cotfpmbvcn_2_3_0360_0m
_database_code_depnum_ccdc_archive 'CCDC 2290977'
loop_
_audit_author_name
_audit_author_address
'Muniappan Sankar'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2023-08-26 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H34 Cl Co N6 O5'
_chemical_formula_sum            'C57 H34 Cl Co N6 O5'
_chemical_formula_weight         977.28
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5787(5)
_cell_length_b                   13.3611(6)
_cell_length_c                   18.6693(8)
_cell_angle_alpha                73.222(2)
_cell_angle_beta                 89.394(2)
_cell_angle_gamma                84.620(2)
_cell_volume                     2514.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    104.00
_cell_measurement_theta_max      22.6458
_cell_measurement_theta_min      2.2277
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.449
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0672 after correction.
The Ratio of minimum to maximum transmission is 0.9155.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark blue'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_preparation       'slow evaporation'
_exptl_crystal_recrystallization_method methanol,chloroform
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.0558
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            125502
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.259
_diffrn_reflns_theta_min         1.934
_diffrn_ambient_temperature      104.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 QUEST Photon III C7'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micsro-focus-sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6804
_reflns_number_total             9076
_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 V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       
'Bruker APEX4 v2022.1-0 (Bruker AXS Inc., 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.497
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9076
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0777
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0750P)²+9.7450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1978
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
 C32(H32), C33(H33), C34(H34), C35(H35), C38(H38), C39(H39), C40(H40), C41(H41),
  C42(H42), C43(H43), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
2.b Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.72174(6) 0.63143(5) 0.73218(3) 0.02131(18) Uani 1 1 d . . . . .
Cl1 Cl 0.91975(16) 0.56147(13) 0.73079(8) 0.0533(4) Uani 1 1 d . . . . .
O1 O 0.8794(6) 1.0100(4) 0.2664(3) 0.0854(19) Uani 1 1 d . . . . .
O2 O 0.8602(4) 1.0932(3) 0.3532(2) 0.0458(10) Uani 1 1 d . . . . .
O3 O 0.8462(5) 0.7746(5) 0.2610(2) 0.0777(16) Uani 1 1 d . . . . .
O4 O 1.0267(4) 0.8105(5) 0.3000(2) 0.0748(16) Uani 1 1 d . . . . .
O5 O 0.5422(3) 0.7050(3) 0.72770(17) 0.0299(8) Uani 1 1 d . . . . .
H5 H 0.513240 0.699373 0.770618 0.045 Uiso 1 1 calc R U . . .
N1 N 0.7095(4) 0.5611(3) 0.8374(2) 0.0266(9) Uani 1 1 d . . . . .
N2 N 0.7804(4) 0.7495(3) 0.7581(2) 0.0262(9) Uani 1 1 d . . . . .
N3 N 0.7361(4) 0.7022(3) 0.6264(2) 0.0239(9) Uani 1 1 d . . . . .
N4 N 0.6624(4) 0.5114(3) 0.7094(2) 0.0252(9) Uani 1 1 d . . . . .
N5 N 0.5545(6) 0.3048(4) 1.1328(3) 0.0572(15) Uani 1 1 d . . . . .
N6 N 0.7721(7) 0.4085(5) 1.1666(3) 0.0696(18) Uani 1 1 d . . . . .
C1 C 0.6378(5) 0.4796(4) 0.8694(2) 0.0258(11) Uani 1 1 d . . . . .
C2 C 0.6480(5) 0.4485(4) 0.9496(2) 0.0293(12) Uani 1 1 d . . . . .
C3 C 0.7418(5) 0.5104(4) 0.9665(2) 0.0308(12) Uani 1 1 d . . . . .
C4 C 0.7728(5) 0.5803(4) 0.8955(2) 0.0279(11) Uani 1 1 d . . . . .
C5 C 0.8443(5) 0.6646(4) 0.8889(3) 0.0303(11) Uani 1 1 d . . . . .
C6 C 0.8271(5) 0.7532(4) 0.8243(3) 0.0273(11) Uani 1 1 d . . . . .
C7 C 0.8343(5) 0.8604(4) 0.8238(3) 0.0339(12) Uani 1 1 d . . . . .
H7 H 0.864640 0.883806 0.863301 0.041 Uiso 1 1 calc R U . . .
C8 C 0.7894(5) 0.9215(4) 0.7559(3) 0.0339(12) Uani 1 1 d . . . . .
H8 H 0.777940 0.996100 0.739836 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7626(5) 0.8525(4) 0.7129(3) 0.0284(11) Uani 1 1 d . . . . .
C10 C 0.7382(5) 0.8812(4) 0.6369(3) 0.0268(11) Uani 1 1 d . . . . .
C11 C 0.7422(4) 0.8083(3) 0.5956(2) 0.0235(10) Uani 1 1 d . . . . .
C12 C 0.7723(4) 0.8292(3) 0.5167(2) 0.0230(10) Uani 1 1 d . . . . .
C13 C 0.7841(4) 0.7313(3) 0.5016(2) 0.0225(10) Uani 1 1 d . . . . .
C14 C 0.7539(4) 0.6542(3) 0.5699(2) 0.0204(9) Uani 1 1 d . . . . .
C15 C 0.7332(4) 0.5496(3) 0.5790(2) 0.0215(10) Uani 1 1 d . . . . .
C16 C 0.6874(4) 0.4835(3) 0.6442(2) 0.0231(10) Uani 1 1 d . . . . .
C17 C 0.6466(5) 0.3820(3) 0.6520(3) 0.0252(10) Uani 1 1 d . . . . .
H17 H 0.656179 0.343628 0.616351 0.030 Uiso 1 1 calc R U . . .
C18 C 0.5915(5) 0.3507(4) 0.7200(2) 0.0264(11) Uani 1 1 d . . . . .
H18 H 0.553922 0.286890 0.740444 0.032 Uiso 1 1 calc R U . . .
C19 C 0.6009(4) 0.4324(3) 0.7552(2) 0.0238(10) Uani 1 1 d . . . . .
C20 C 0.5697(4) 0.4264(3) 0.8311(2) 0.0245(10) Uani 1 1 d . . . . .
C21 C 0.4798(5) 0.3572(4) 0.8729(2) 0.0283(11) Uani 1 1 d . . . . .
C22 C 0.3829(5) 0.3216(4) 0.8383(3) 0.0340(12) Uani 1 1 d . . . . .
H22 H 0.376348 0.342736 0.785183 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2976(5) 0.2574(4) 0.8787(3) 0.0391(13) Uani 1 1 d . . . . .
H23 H 0.232387 0.235274 0.853847 0.047 Uiso 1 1 calc R U . . .
C24 C 0.3074(5) 0.2245(4) 0.9571(3) 0.0399(14) Uani 1 1 d . . . . .
H24 H 0.251794 0.176624 0.985365 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3958(6) 0.2608(4) 0.9926(3) 0.0397(14) Uani 1 1 d . . . . .
H25 H 0.399272 0.239704 1.045743 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4836(5) 0.3297(4) 0.9523(3) 0.0316(12) Uani 1 1 d . . . . .
C27 C 0.5722(5) 0.3727(4) 0.9899(3) 0.0335(13) Uani 1 1 d . . . . .
C28 C 0.5701(6) 0.3376(4) 1.0699(3) 0.0400(13) Uani 1 1 d . . . . .
C29 C 0.8038(5) 0.5177(4) 1.0299(3) 0.0363(13) Uani 1 1 d . . . . .
C30 C 0.7821(6) 0.4542(5) 1.1048(3) 0.0471(15) Uani 1 1 d . . . . .
C31 C 0.8977(5) 0.5894(4) 1.0239(3) 0.0375(13) Uani 1 1 d . . . . .
C32 C 0.9709(6) 0.5907(5) 1.0872(3) 0.0431(15) Uani 1 1 d . . . . .
H32 H 0.956611 0.543322 1.134739 0.052 Uiso 1 1 calc R U . . .
C33 C 1.0606(6) 0.6587(5) 1.0805(3) 0.0517(17) Uani 1 1 d . . . . .
H33 H 1.107657 0.658933 1.123480 0.062 Uiso 1 1 calc R U . . .
C34 C 1.0850(6) 0.7282(5) 1.0115(3) 0.0493(16) Uani 1 1 d . . . . .
H34 H 1.148505 0.775163 1.007610 0.059 Uiso 1 1 calc R U . . .
C35 C 1.0169(5) 0.7290(4) 0.9488(3) 0.0405(14) Uani 1 1 d . . . . .
H35 H 1.036414 0.774749 0.901578 0.049 Uiso 1 1 calc R U . . .
C36 C 0.9193(5) 0.6633(4) 0.9535(3) 0.0326(12) Uani 1 1 d . . . . .
C37 C 0.7182(5) 0.9964(4) 0.5958(3) 0.0270(11) Uani 1 1 d . . . . .
C38 C 0.8161(5) 1.0602(4) 0.5879(3) 0.0381(13) Uani 1 1 d . . . . .
H38 H 0.897310 1.031465 0.609427 0.046 Uiso 1 1 calc R U . . .
C39 C 0.7966(6) 1.1657(4) 0.5487(3) 0.0393(13) Uani 1 1 d . . . . .
H39 H 0.864380 1.209026 0.543185 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6787(5) 1.2079(4) 0.5178(3) 0.0337(12) Uani 1 1 d . . . . .
H40 H 0.665392 1.280227 0.490855 0.040 Uiso 1 1 calc R U . . .
C41 C 0.5806(5) 1.1455(4) 0.5257(3) 0.0343(12) Uani 1 1 d . . . . .
H41 H 0.499438 1.174912 0.504512 0.041 Uiso 1 1 calc R U . . .
C42 C 0.5995(5) 1.0392(4) 0.5649(3) 0.0283(11) Uani 1 1 d . . . . .
H42 H 0.531337 0.996206 0.570392 0.034 Uiso 1 1 calc R U . . .
C43 C 0.7959(5) 0.9210(4) 0.4607(3) 0.0276(11) Uani 1 1 d . . . . .
H43 H 0.784315 0.987352 0.470102 0.033 Uiso 1 1 calc R U . . .
C44 C 0.8363(5) 0.9135(4) 0.3915(3) 0.0285(11) Uani 1 1 d . . . . .
C45 C 0.8604(6) 1.0096(4) 0.3303(3) 0.0397(13) Uani 1 1 d . . . . .
C46 C 0.8850(7) 1.1910(4) 0.2976(4) 0.063(2) Uani 1 1 d . . . . .
H46A H 0.818857 1.209655 0.258393 0.095 Uiso 1 1 calc R U . . .
H46B H 0.968039 1.181988 0.275354 0.095 Uiso 1 1 calc R U . . .
H46C H 0.884723 1.247176 0.321747 0.095 Uiso 1 1 calc R U . . .
C47 C 0.8540(4) 0.8134(4) 0.3777(3) 0.0259(10) Uani 1 1 d . . . . .
C48 C 0.9048(5) 0.7995(4) 0.3059(3) 0.0329(12) Uani 1 1 d . . . . .
C49 C 1.0849(9) 0.7962(10) 0.2311(5) 0.124(5) Uani 1 1 d . . . . .
H49A H 1.047522 0.851119 0.187717 0.186 Uiso 1 1 calc R U . . .
H49B H 1.069282 0.727159 0.226605 0.186 Uiso 1 1 calc R U . . .
H49C H 1.176598 0.800974 0.233286 0.186 Uiso 1 1 calc R U . . .
C50 C 0.8265(4) 0.7247(4) 0.4314(2) 0.0240(10) Uani 1 1 d . . . . .
H50 H 0.835926 0.658700 0.421317 0.029 Uiso 1 1 calc R U . . .
C51 C 0.7501(4) 0.5074(3) 0.5127(2) 0.0207(10) Uani 1 1 d . . . . .
C52 C 0.6579(4) 0.5332(3) 0.4565(2) 0.0220(10) Uani 1 1 d . . . . .
H52 H 0.579760 0.571111 0.462244 0.026 Uiso 1 1 calc R U . . .
C53 C 0.6799(5) 0.5033(4) 0.3913(3) 0.0265(11) Uani 1 1 d . . . . .
H53 H 0.616542 0.520782 0.352875 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7932(5) 0.4483(4) 0.3826(3) 0.0285(11) Uani 1 1 d . . . . .
H54 H 0.809443 0.430785 0.337380 0.034 Uiso 1 1 calc R U . . .
C55 C 0.8828(5) 0.4190(4) 0.4395(3) 0.0287(11) Uani 1 1 d . . . . .
H55 H 0.959935 0.379582 0.434093 0.034 Uiso 1 1 calc R U . . .
C56 C 0.8604(4) 0.4473(3) 0.5054(3) 0.0242(10) Uani 1 1 d . . . . .
H56 H 0.921168 0.425063 0.545299 0.029 Uiso 1 1 calc R U . . .
C57 C 0.4443(5) 0.6975(5) 0.6797(3) 0.0385(13) Uani 1 1 d . . . . .
H57A H 0.481044 0.673827 0.638280 0.058 Uiso 1 1 calc R U . . .
H57B H 0.396663 0.766416 0.659806 0.058 Uiso 1 1 calc R U . . .
H57C H 0.387130 0.646913 0.707572 0.058 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
Co1 Cl1 2.2153(17) . ?
Co1 O5 2.047(3) . ?
Co1 N1 1.926(4) . ?
Co1 N2 1.933(4) . ?
Co1 N3 1.939(4) . ?
Co1 N4 1.932(4) . ?
O1 C45 1.206(7) . ?
O2 C45 1.307(6) . ?
O2 C46 1.459(6) . ?
O3 C48 1.187(7) . ?
O4 C48 1.312(7) . ?
O4 C49 1.473(8) . ?
O5 H5 0.8400 . ?
O5 C57 1.405(6) . ?
N1 C1 1.374(6) . ?
N1 C4 1.379(6) . ?
N2 C6 1.352(6) . ?
N2 C9 1.388(6) . ?
N3 C11 1.375(6) . ?
N3 C14 1.386(6) . ?
N4 C16 1.389(6) . ?
N4 C19 1.365(6) . ?
N5 C28 1.146(7) . ?
N6 C30 1.147(7) . ?
C1 C2 1.437(6) . ?
C1 C20 1.391(7) . ?
C2 C3 1.441(8) . ?
C2 C27 1.391(7) . ?
C3 C4 1.440(7) . ?
C3 C29 1.391(7) . ?
C4 C5 1.390(7) . ?
C5 C6 1.424(7) . ?
C5 C36 1.447(7) . ?
C6 C7 1.438(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.357(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.434(7) . ?
C9 C10 1.379(7) . ?
C10 C11 1.403(6) . ?
C10 C37 1.504(6) . ?
C11 C12 1.456(6) . ?
C12 C13 1.410(6) . ?
C12 C43 1.404(6) . ?
C13 C14 1.443(6) . ?
C13 C50 1.404(6) . ?
C14 C15 1.397(6) . ?
C15 C16 1.394(6) . ?
C15 C51 1.505(6) . ?
C16 C17 1.428(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.439(7) . ?
C19 C20 1.432(6) . ?
C20 C21 1.449(7) . ?
C21 C22 1.406(8) . ?
C21 C26 1.422(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.370(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.404(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.354(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.421(8) . ?
C26 C27 1.431(8) . ?
C27 C28 1.430(7) . ?
C29 C30 1.440(7) . ?
C29 C31 1.425(8) . ?
C31 C32 1.425(7) . ?
C31 C36 1.429(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.355(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.402(8) . ?
C37 C38 1.382(7) . ?
C37 C42 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.371(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.384(7) . ?
C44 C45 1.492(7) . ?
C44 C47 1.428(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.494(7) . ?
C47 C50 1.367(6) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50 0.9500 . ?
C51 C52 1.386(6) . ?
C51 C56 1.382(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.379(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.375(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(7) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 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
O5 Co1 Cl1 176.01(11) . . ?
N1 Co1 Cl1 91.28(12) . . ?
N1 Co1 O5 92.13(15) . . ?
N1 Co1 N2 88.63(16) . . ?
N1 Co1 N3 179.35(17) . . ?
N1 Co1 N4 89.64(16) . . ?
N2 Co1 Cl1 90.85(13) . . ?
N2 Co1 O5 87.15(15) . . ?
N2 Co1 N3 91.12(16) . . ?
N3 Co1 Cl1 88.12(12) . . ?
N3 Co1 O5 88.46(14) . . ?
N4 Co1 Cl1 89.31(12) . . ?
N4 Co1 O5 92.79(15) . . ?
N4 Co1 N2 178.26(16) . . ?
N4 Co1 N3 90.61(16) . . ?
C45 O2 C46 117.2(5) . . ?
C48 O4 C49 115.3(6) . . ?
Co1 O5 H5 111.8 . . ?
C57 O5 Co1 124.6(3) . . ?
C57 O5 H5 109.5 . . ?
C1 N1 Co1 126.6(3) . . ?
C1 N1 C4 106.2(4) . . ?
C4 N1 Co1 127.2(3) . . ?
C6 N2 Co1 128.8(3) . . ?
C6 N2 C9 106.5(4) . . ?
C9 N2 Co1 124.0(3) . . ?
C11 N3 Co1 125.3(3) . . ?
C11 N3 C14 108.3(4) . . ?
C14 N3 Co1 126.2(3) . . ?
C16 N4 Co1 125.2(3) . . ?
C19 N4 Co1 128.1(3) . . ?
C19 N4 C16 106.3(4) . . ?
N1 C1 C2 111.7(4) . . ?
N1 C1 C20 125.9(4) . . ?
C20 C1 C2 122.2(4) . . ?
C1 C2 C3 105.2(4) . . ?
C27 C2 C1 118.1(5) . . ?
C27 C2 C3 136.7(4) . . ?
C4 C3 C2 105.3(4) . . ?
C29 C3 C2 137.2(5) . . ?
C29 C3 C4 117.5(5) . . ?
N1 C4 C3 111.4(5) . . ?
N1 C4 C5 125.1(4) . . ?
C5 C4 C3 123.0(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C36 117.1(4) . . ?
C6 C5 C36 123.1(5) . . ?
N2 C6 C5 123.8(4) . . ?
N2 C6 C7 110.3(4) . . ?
C5 C6 C7 125.0(4) . . ?
C6 C7 H7 126.6 . . ?
C8 C7 C6 106.7(4) . . ?
C8 C7 H7 126.6 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.1(4) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 109.0(4) . . ?
C10 C9 N2 124.4(4) . . ?
C10 C9 C8 126.1(5) . . ?
C9 C10 C11 122.8(4) . . ?
C9 C10 C37 118.1(4) . . ?
C11 C10 C37 118.8(4) . . ?
N3 C11 C10 124.5(4) . . ?
N3 C11 C12 109.0(4) . . ?
C10 C11 C12 125.9(4) . . ?
C13 C12 C11 106.6(4) . . ?
C43 C12 C11 133.0(4) . . ?
C43 C12 C13 120.3(4) . . ?
C12 C13 C14 106.5(4) . . ?
C50 C13 C12 119.8(4) . . ?
C50 C13 C14 133.5(4) . . ?
N3 C14 C13 109.3(4) . . ?
N3 C14 C15 123.2(4) . . ?
C15 C14 C13 127.3(4) . . ?
C14 C15 C51 118.5(4) . . ?
C16 C15 C14 124.1(4) . . ?
C16 C15 C51 117.2(4) . . ?
N4 C16 C15 124.5(4) . . ?
N4 C16 C17 109.5(4) . . ?
C15 C16 C17 125.7(4) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 C16 107.2(4) . . ?
C18 C17 H17 126.4 . . ?
C17 C18 H18 126.5 . . ?
C17 C18 C19 107.0(4) . . ?
C19 C18 H18 126.5 . . ?
N4 C19 C18 109.8(4) . . ?
N4 C19 C20 123.7(4) . . ?
C20 C19 C18 125.8(4) . . ?
C1 C20 C19 119.2(4) . . ?
C1 C20 C21 117.9(4) . . ?
C19 C20 C21 122.5(4) . . ?
C22 C21 C20 122.9(4) . . ?
C22 C21 C26 118.1(5) . . ?
C26 C21 C20 118.9(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 122.1(5) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.5(6) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(5) . . ?
C26 C25 H25 119.2 . . ?
C21 C26 C27 120.2(5) . . ?
C25 C26 C21 118.3(5) . . ?
C25 C26 C27 121.5(5) . . ?
C2 C27 C26 120.7(4) . . ?
C2 C27 C28 123.6(5) . . ?
C28 C27 C26 115.5(5) . . ?
N5 C28 C27 171.6(7) . . ?
C3 C29 C30 124.1(6) . . ?
C3 C29 C31 120.8(5) . . ?
C31 C29 C30 115.0(5) . . ?
N6 C30 C29 174.0(7) . . ?
C29 C31 C36 120.2(4) . . ?
C32 C31 C29 121.5(5) . . ?
C32 C31 C36 118.3(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(6) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(6) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.1(6) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C5 119.1(5) . . ?
C35 C36 C5 122.2(5) . . ?
C35 C36 C31 118.6(5) . . ?
C38 C37 C10 121.2(4) . . ?
C38 C37 C42 119.4(4) . . ?
C42 C37 C10 119.4(4) . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.1(5) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.3(5) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 C41 119.8(5) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C12 C43 H43 120.4 . . ?
C44 C43 C12 119.2(4) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.6(5) . . ?
C43 C44 C47 120.2(4) . . ?
C47 C44 C45 119.2(4) . . ?
O1 C45 O2 123.3(5) . . ?
O1 C45 C44 123.6(5) . . ?
O2 C45 C44 113.0(4) . . ?
O2 C46 H46A 109.5 . . ?
O2 C46 H46B 109.5 . . ?
O2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 C48 122.6(4) . . ?
C50 C47 C44 120.5(4) . . ?
C50 C47 C48 116.8(4) . . ?
O3 C48 O4 122.7(5) . . ?
O3 C48 C47 125.3(5) . . ?
O4 C48 C47 111.8(4) . . ?
O4 C49 H49A 109.5 . . ?
O4 C49 H49B 109.5 . . ?
O4 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C13 C50 H50 120.1 . . ?
C47 C50 C13 119.9(4) . . ?
C47 C50 H50 120.1 . . ?
C52 C51 C15 120.2(4) . . ?
C56 C51 C15 120.2(4) . . ?
C56 C51 C52 119.5(4) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C51 C56 C55 120.2(4) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 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
Co1 N1 C1 C2 -178.1(3) . . . . ?
Co1 N1 C1 C20 6.4(7) . . . . ?
Co1 N1 C4 C3 -178.7(3) . . . . ?
Co1 N1 C4 C5 9.4(7) . . . . ?
Co1 N2 C6 C5 1.7(7) . . . . ?
Co1 N2 C6 C7 -168.0(3) . . . . ?
Co1 N2 C9 C8 166.2(3) . . . . ?
Co1 N2 C9 C10 -20.9(7) . . . . ?
Co1 N3 C11 C10 -0.3(7) . . . . ?
Co1 N3 C11 C12 171.2(3) . . . . ?
Co1 N3 C14 C13 -169.0(3) . . . . ?
Co1 N3 C14 C15 16.2(6) . . . . ?
Co1 N4 C16 C15 -15.5(6) . . . . ?
Co1 N4 C16 C17 170.5(3) . . . . ?
Co1 N4 C19 C18 -171.1(3) . . . . ?
Co1 N4 C19 C20 -0.1(7) . . . . ?
N1 C1 C2 C3 -5.2(5) . . . . ?
N1 C1 C2 C27 174.7(4) . . . . ?
N1 C1 C20 C19 19.1(7) . . . . ?
N1 C1 C20 C21 -168.0(4) . . . . ?
N1 C4 C5 C6 17.8(7) . . . . ?
N1 C4 C5 C36 -170.9(4) . . . . ?
N2 C6 C7 C8 0.7(6) . . . . ?
N2 C9 C10 C11 -7.0(8) . . . . ?
N2 C9 C10 C37 178.6(5) . . . . ?
N3 C11 C12 C13 -0.1(5) . . . . ?
N3 C11 C12 C43 -176.1(5) . . . . ?
N3 C14 C15 C16 2.9(7) . . . . ?
N3 C14 C15 C51 177.3(4) . . . . ?
N4 C16 C17 C18 2.9(5) . . . . ?
N4 C19 C20 C1 -22.2(7) . . . . ?
N4 C19 C20 C21 165.2(4) . . . . ?
C1 N1 C4 C3 -0.1(5) . . . . ?
C1 N1 C4 C5 -172.0(4) . . . . ?
C1 C2 C3 C4 4.8(5) . . . . ?
C1 C2 C3 C29 -175.3(6) . . . . ?
C1 C2 C27 C26 -2.0(7) . . . . ?
C1 C2 C27 C28 -177.8(5) . . . . ?
C1 C20 C21 C22 162.5(4) . . . . ?
C1 C20 C21 C26 -12.8(6) . . . . ?
C2 C1 C20 C19 -156.0(4) . . . . ?
C2 C1 C20 C21 16.9(7) . . . . ?
C2 C3 C4 N1 -3.1(5) . . . . ?
C2 C3 C4 C5 169.1(4) . . . . ?
C2 C3 C29 C30 -0.7(9) . . . . ?
C2 C3 C29 C31 177.9(5) . . . . ?
C3 C2 C27 C26 177.8(5) . . . . ?
C3 C2 C27 C28 2.0(9) . . . . ?
C3 C4 C5 C6 -153.3(5) . . . . ?
C3 C4 C5 C36 18.0(7) . . . . ?
C3 C29 C31 C32 -173.7(5) . . . . ?
C3 C29 C31 C36 7.1(7) . . . . ?
C4 N1 C1 C2 3.3(5) . . . . ?
C4 N1 C1 C20 -172.2(4) . . . . ?
C4 C3 C29 C30 179.3(5) . . . . ?
C4 C3 C29 C31 -2.2(7) . . . . ?
C4 C5 C6 N2 -23.4(7) . . . . ?
C4 C5 C6 C7 144.7(5) . . . . ?
C4 C5 C36 C31 -12.4(7) . . . . ?
C4 C5 C36 C35 164.6(5) . . . . ?
C5 C6 C7 C8 -168.8(5) . . . . ?
C6 N2 C9 C8 -5.1(6) . . . . ?
C6 N2 C9 C10 167.7(5) . . . . ?
C6 C5 C36 C31 158.6(5) . . . . ?
C6 C5 C36 C35 -24.5(7) . . . . ?
C6 C7 C8 C9 -3.8(6) . . . . ?
C7 C8 C9 N2 5.7(6) . . . . ?
C7 C8 C9 C10 -167.1(5) . . . . ?
C8 C9 C10 C11 164.6(5) . . . . ?
C8 C9 C10 C37 -9.7(8) . . . . ?
C9 N2 C6 C5 172.5(5) . . . . ?
C9 N2 C6 C7 2.8(5) . . . . ?
C9 C10 C11 N3 18.3(8) . . . . ?
C9 C10 C11 C12 -151.7(5) . . . . ?
C9 C10 C37 C38 67.1(7) . . . . ?
C9 C10 C37 C42 -113.3(5) . . . . ?
C10 C11 C12 C13 171.2(5) . . . . ?
C10 C11 C12 C43 -4.8(9) . . . . ?
C10 C37 C38 C39 178.9(5) . . . . ?
C10 C37 C42 C41 -179.0(4) . . . . ?
C11 N3 C14 C13 5.4(5) . . . . ?
C11 N3 C14 C15 -169.3(4) . . . . ?
C11 C10 C37 C38 -107.5(6) . . . . ?
C11 C10 C37 C42 72.1(6) . . . . ?
C11 C12 C13 C14 3.3(5) . . . . ?
C11 C12 C13 C50 -173.2(4) . . . . ?
C11 C12 C43 C44 172.8(5) . . . . ?
C12 C13 C14 N3 -5.4(5) . . . . ?
C12 C13 C14 C15 169.0(5) . . . . ?
C12 C13 C50 C47 -1.0(7) . . . . ?
C12 C43 C44 C45 179.1(5) . . . . ?
C12 C43 C44 C47 -0.2(7) . . . . ?
C13 C12 C43 C44 -2.8(7) . . . . ?
C13 C14 C15 C16 -170.8(4) . . . . ?
C13 C14 C15 C51 3.6(7) . . . . ?
C14 N3 C11 C10 -174.8(4) . . . . ?
C14 N3 C11 C12 -3.3(5) . . . . ?
C14 C13 C50 C47 -176.4(5) . . . . ?
C14 C15 C16 N4 -3.3(7) . . . . ?
C14 C15 C16 C17 169.7(5) . . . . ?
C14 C15 C51 C52 -76.3(6) . . . . ?
C14 C15 C51 C56 100.3(5) . . . . ?
C15 C16 C17 C18 -171.0(5) . . . . ?
C15 C51 C52 C53 173.1(4) . . . . ?
C15 C51 C56 C55 -172.1(4) . . . . ?
C16 N4 C19 C18 2.6(5) . . . . ?
C16 N4 C19 C20 173.5(4) . . . . ?
C16 C15 C51 C52 98.4(5) . . . . ?
C16 C15 C51 C56 -84.9(5) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C17 C18 C19 N4 -0.8(5) . . . . ?
C17 C18 C19 C20 -171.6(5) . . . . ?
C18 C19 C20 C1 147.3(5) . . . . ?
C18 C19 C20 C21 -25.3(7) . . . . ?
C19 N4 C16 C15 170.6(4) . . . . ?
C19 N4 C16 C17 -3.4(5) . . . . ?
C19 C20 C21 C22 -24.8(7) . . . . ?
C19 C20 C21 C26 159.8(4) . . . . ?
C20 C1 C2 C3 170.6(4) . . . . ?
C20 C1 C2 C27 -9.6(7) . . . . ?
C20 C21 C22 C23 -179.0(5) . . . . ?
C20 C21 C26 C25 -179.3(4) . . . . ?
C20 C21 C26 C27 2.0(7) . . . . ?
C21 C22 C23 C24 -0.8(8) . . . . ?
C21 C26 C27 C2 5.6(7) . . . . ?
C21 C26 C27 C28 -178.3(4) . . . . ?
C22 C21 C26 C25 5.1(7) . . . . ?
C22 C21 C26 C27 -173.6(4) . . . . ?
C22 C23 C24 C25 3.8(8) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C24 C25 C26 C21 -2.3(7) . . . . ?
C24 C25 C26 C27 176.4(5) . . . . ?
C25 C26 C27 C2 -173.1(5) . . . . ?
C25 C26 C27 C28 3.0(7) . . . . ?
C26 C21 C22 C23 -3.6(7) . . . . ?
C27 C2 C3 C4 -175.1(5) . . . . ?
C27 C2 C3 C29 4.9(10) . . . . ?
C29 C3 C4 N1 177.0(4) . . . . ?
C29 C3 C4 C5 -10.9(7) . . . . ?
C29 C31 C32 C33 179.4(5) . . . . ?
C29 C31 C36 C5 0.3(7) . . . . ?
C29 C31 C36 C35 -176.7(5) . . . . ?
C30 C29 C31 C32 4.9(7) . . . . ?
C30 C29 C31 C36 -174.2(5) . . . . ?
C31 C32 C33 C34 -0.8(8) . . . . ?
C32 C31 C36 C5 -178.9(4) . . . . ?
C32 C31 C36 C35 4.1(7) . . . . ?
C32 C33 C34 C35 0.3(8) . . . . ?
C33 C34 C35 C36 2.5(8) . . . . ?
C34 C35 C36 C5 178.4(5) . . . . ?
C34 C35 C36 C31 -4.7(7) . . . . ?
C36 C5 C6 N2 165.8(5) . . . . ?
C36 C5 C6 C7 -26.0(8) . . . . ?
C36 C31 C32 C33 -1.4(7) . . . . ?
C37 C10 C11 N3 -167.4(4) . . . . ?
C37 C10 C11 C12 22.6(7) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C38 C37 C42 C41 0.6(7) . . . . ?
C38 C39 C40 C41 0.1(8) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
C40 C41 C42 C37 -0.1(7) . . . . ?
C42 C37 C38 C39 -0.8(8) . . . . ?
C43 C12 C13 C14 179.9(4) . . . . ?
C43 C12 C13 C50 3.5(7) . . . . ?
C43 C44 C45 O1 -169.9(6) . . . . ?
C43 C44 C45 O2 10.8(8) . . . . ?
C43 C44 C47 C48 -176.2(5) . . . . ?
C43 C44 C47 C50 2.7(7) . . . . ?
C44 C47 C48 O3 -112.0(7) . . . . ?
C44 C47 C48 O4 72.8(7) . . . . ?
C44 C47 C50 C13 -2.0(7) . . . . ?
C45 C44 C47 C48 4.5(7) . . . . ?
C45 C44 C47 C50 -176.6(5) . . . . ?
C46 O2 C45 O1 -0.3(9) . . . . ?
C46 O2 C45 C44 179.0(5) . . . . ?
C47 C44 C45 O1 9.4(9) . . . . ?
C47 C44 C45 O2 -169.9(5) . . . . ?
C48 C47 C50 C13 177.0(4) . . . . ?
C49 O4 C48 O3 3.8(10) . . . . ?
C49 O4 C48 C47 179.0(7) . . . . ?
C50 C13 C14 N3 170.3(5) . . . . ?
C50 C13 C14 C15 -15.2(9) . . . . ?
C50 C47 C48 O3 69.0(8) . . . . ?
C50 C47 C48 O4 -106.1(6) . . . . ?
C51 C15 C16 N4 -177.7(4) . . . . ?
C51 C15 C16 C17 -4.7(7) . . . . ?
C51 C52 C53 C54 -0.1(7) . . . . ?
C52 C51 C56 C55 4.6(7) . . . . ?
C52 C53 C54 C55 2.8(7) . . . . ?
C53 C54 C55 C56 -1.7(7) . . . . ?
C54 C55 C56 C51 -2.0(7) . . . . ?
C56 C51 C52 C53 -3.5(7) . . . . ?

_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 -0.530 0.000 0.000 473.5 187.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Heat-sensitive
