# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2125812'
loop_
_audit_author_name
_audit_author_address
'Tuotuo Li'
;Changchun University Of Science And Technology
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2024-01-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-28
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C148 H92 Co6 N8 O24)'
_chemical_formula_sum            'C74 H46 Co3 N4 O12'
_chemical_formula_weight         1359.94
_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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.505(10)
_cell_length_b                   17.871(6)
_cell_length_c                   16.149(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.474(13)
_cell_angle_gamma                90
_cell_volume                     7924(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9670
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_shelx_estimated_absorpt_T_max   0.877
_shelx_estimated_absorpt_T_min   0.855
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2780
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49227
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.046
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      294.83
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5563
_reflns_number_total             6980
_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+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_refine_diff_density_max         0.241
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6980
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+9.8990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19),
 C20(H20), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37)
;
_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
Co1 Co 0.250000 0.250000 0.000000 0.01996(13) Uani 1 2 d S T P . .
Co2 Co 0.25100(2) 0.44537(2) 1.01097(2) 0.02115(11) Uani 1 1 d . . . . .
O1 O 0.70380(6) 0.14981(9) 0.48338(11) 0.0274(4) Uani 1 1 d . . . . .
O2 O 0.28254(7) 0.40997(10) 0.12173(11) 0.0321(4) Uani 1 1 d . . . . .
O3 O 0.27910(8) 0.28469(11) 0.11341(11) 0.0414(5) Uani 1 1 d . . . . .
O4 O 0.67656(7) 0.06054(11) 0.56096(13) 0.0372(5) Uani 1 1 d . . . . .
O5 O 0.30629(7) 0.42729(11) 0.93398(12) 0.0368(5) Uani 1 1 d . . . . .
O6 O 0.30278(7) 0.30324(11) 0.94011(13) 0.0426(5) Uani 1 1 d . . . . .
N1 N 0.25104(8) 0.55923(12) 1.04696(13) 0.0275(5) Uani 1 1 d . . . . .
N2 N 0.21684(8) 0.50220(13) 0.90466(13) 0.0324(5) Uani 1 1 d . . . . .
C1 C 0.32006(10) 0.33773(14) 0.23043(15) 0.0267(6) Uani 1 1 d . . . . .
C2 C 0.29130(10) 0.34476(14) 0.14838(15) 0.0256(6) Uani 1 1 d . . . . .
C3 C 0.31858(10) 0.39227(14) 0.29178(15) 0.0278(6) Uani 1 1 d . . . . .
H3 H 0.298687 0.433935 0.282918 0.033 Uiso 1 1 calc R . . . .
C4 C 0.34780(9) 0.35500(14) 0.83624(15) 0.0248(5) Uani 1 1 d . . . . .
C5 C 0.34628(9) 0.38529(15) 0.36570(15) 0.0281(6) Uani 1 1 d . . . . .
H5 H 0.343903 0.421610 0.406506 0.034 Uiso 1 1 calc R . . . .
C6 C 0.31684(9) 0.36247(15) 0.90991(15) 0.0250(6) Uani 1 1 d . . . . .
C7 C 0.39662(9) 0.33445(16) 0.69023(15) 0.0285(6) Uani 1 1 d . . . . .
C8 C 0.37769(9) 0.32497(16) 0.38028(15) 0.0286(6) Uani 1 1 d . . . . .
C9 C 0.34943(11) 0.27559(17) 0.24642(16) 0.0387(7) Uani 1 1 d . . . . .
H9 H 0.349460 0.237180 0.207560 0.046 Uiso 1 1 calc R . . . .
C10 C 0.41792(10) 0.31980(16) 0.60892(15) 0.0304(6) Uani 1 1 d . . . . .
C11 C 0.62108(9) 0.15815(15) 0.52332(16) 0.0284(6) Uani 1 1 d . . . . .
C12 C 0.37863(11) 0.26956(17) 0.31881(17) 0.0395(7) Uani 1 1 d . . . . .
H12 H 0.399084 0.228426 0.326874 0.047 Uiso 1 1 calc R . . . .
C13 C 0.39121(10) 0.33552(15) 0.53533(15) 0.0293(6) Uani 1 1 d . . . . .
H13 H 0.361215 0.359306 0.537077 0.035 Uiso 1 1 calc R . . . .
C14 C 0.21071(10) 0.57613(16) 0.91293(18) 0.0352(6) Uani 1 1 d . . . . .
C15 C 0.66962(9) 0.12107(15) 0.52351(15) 0.0257(6) Uani 1 1 d . . . . .
C16 C 0.40857(9) 0.31625(16) 0.45871(15) 0.0293(6) Uani 1 1 d . . . . .
C17 C 0.60966(10) 0.21787(18) 0.47119(16) 0.0349(6) Uani 1 1 d . . . . .
H17 H 0.632437 0.234964 0.435341 0.042 Uiso 1 1 calc R . . . .
C18 C 0.46336(10) 0.28535(18) 0.60577(16) 0.0362(7) Uani 1 1 d . . . . .
H18 H 0.481215 0.273972 0.654902 0.043 Uiso 1 1 calc R . . . .
C19 C 0.36330(13) 0.28499(17) 0.81338(17) 0.0439(8) Uani 1 1 d . . . . .
H19 H 0.357019 0.243861 0.846353 0.053 Uiso 1 1 calc R . . . .
C20 C 0.26559(11) 0.58303(16) 1.12295(17) 0.0359(7) Uani 1 1 d . . . . .
H20 H 0.283504 0.550493 1.157844 0.043 Uiso 1 1 calc R . . . .
C21 C 0.48229(10) 0.26781(17) 0.53023(17) 0.0347(7) Uani 1 1 d . . . . .
C22 C 0.58704(10) 0.13414(17) 0.57798(17) 0.0340(6) Uani 1 1 d . . . . .
H22 H 0.594050 0.093409 0.612517 0.041 Uiso 1 1 calc R . . . .
C23 C 0.38246(12) 0.40490(18) 0.71459(18) 0.0445(8) Uani 1 1 d . . . . .
H23 H 0.388770 0.446102 0.681732 0.053 Uiso 1 1 calc R . . . .
C24 C 0.22475(10) 0.60662(15) 0.99683(17) 0.0313(6) Uani 1 1 d . . . . .
C25 C 0.35893(12) 0.41500(17) 0.78744(18) 0.0411(7) Uani 1 1 d . . . . .
H25 H 0.350568 0.463046 0.803506 0.049 Uiso 1 1 calc R . . . .
C26 C 0.38807(13) 0.27505(18) 0.74213(18) 0.0445(8) Uani 1 1 d . . . . .
H26 H 0.399139 0.227601 0.728955 0.053 Uiso 1 1 calc R . . . .
C27 C 0.54259(10) 0.17088(17) 0.58109(17) 0.0356(7) Uani 1 1 d . . . . .
H27 H 0.520693 0.155892 0.619524 0.043 Uiso 1 1 calc R . . . .
C28 C 0.45474(10) 0.28342(17) 0.45730(16) 0.0340(6) Uani 1 1 d . . . . .
H28 H 0.467207 0.271855 0.406596 0.041 Uiso 1 1 calc R . . . .
C29 C 0.56458(11) 0.25247(17) 0.47190(18) 0.0403(7) Uani 1 1 d . . . . .
H29 H 0.556912 0.291265 0.435006 0.048 Uiso 1 1 calc R . . . .
C30 C 0.53055(10) 0.22958(18) 0.52755(16) 0.0337(6) Uani 1 1 d . . . . .
C31 C 0.20543(12) 0.4703(2) 0.83053(18) 0.0462(8) Uani 1 1 d . . . . .
H31 H 0.209488 0.418975 0.824677 0.055 Uiso 1 1 calc R . . . .
C32 C 0.25538(13) 0.65307(16) 1.1520(2) 0.0453(8) Uani 1 1 d . . . . .
H32 H 0.267046 0.668148 1.204628 0.054 Uiso 1 1 calc R . . . .
C33 C 0.19295(13) 0.6203(2) 0.8468(2) 0.0531(9) Uani 1 1 d . . . . .
H33 H 0.188426 0.671444 0.853710 0.064 Uiso 1 1 calc R . . . .
C34 C 0.18779(13) 0.5118(2) 0.76253(19) 0.0577(10) Uani 1 1 d . . . . .
H34 H 0.179905 0.488529 0.711992 0.069 Uiso 1 1 calc R . . . .
C35 C 0.18220(14) 0.5871(2) 0.7709(2) 0.0632(10) Uani 1 1 d . . . . .
H35 H 0.171190 0.615927 0.725580 0.076 Uiso 1 1 calc R . . . .
C36 C 0.21207(12) 0.67651(18) 1.0236(2) 0.0466(8) Uani 1 1 d . . . . .
H36 H 0.192965 0.707762 0.989019 0.056 Uiso 1 1 calc R . . . .
C37 C 0.22774(12) 0.70019(18) 1.1020(2) 0.0497(8) Uani 1 1 d . . . . .
H37 H 0.219597 0.747567 1.120573 0.060 Uiso 1 1 calc R . . . .


_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 O1 2.2026(18) 2_655 ?
Co1 O1 2.2026(18) 8_455 ?
Co1 O3 2.0498(18) . ?
Co1 O3 2.0498(18) 7 ?
Co1 O6 2.029(2) 1_554 ?
Co1 O6 2.0293(19) 7_556 ?
Co2 O1 2.1696(18) 8_456 ?
Co2 O2 2.0405(18) 1_556 ?
Co2 O4 2.248(2) 8_456 ?
Co2 O5 2.047(2) . ?
Co2 N1 2.116(2) . ?
Co2 N2 2.160(2) . ?
O1 C15 1.281(3) . ?
O2 C2 1.260(3) . ?
O3 C2 1.249(3) . ?
O4 C15 1.248(3) . ?
O5 C6 1.261(3) . ?
O6 C6 1.237(3) . ?
N1 C20 1.337(3) . ?
N1 C24 1.351(3) . ?
N2 C14 1.340(4) . ?
N2 C31 1.346(4) . ?
C1 C2 1.507(3) . ?
C1 C3 1.392(4) . ?
C1 C9 1.388(4) . ?
C3 C5 1.382(3) . ?
C4 C6 1.510(3) . ?
C4 C19 1.379(4) . ?
C4 C25 1.376(4) . ?
C5 C8 1.393(4) . ?
C7 C10 1.493(4) . ?
C7 C23 1.382(4) . ?
C7 C26 1.381(4) . ?
C8 C12 1.403(4) . ?
C8 C16 1.490(3) . ?
C9 C12 1.382(4) . ?
C10 C13 1.388(4) . ?
C10 C18 1.397(4) . ?
C11 C15 1.490(4) . ?
C11 C17 1.384(4) . ?
C11 C22 1.393(4) . ?
C13 C16 1.396(4) . ?
C14 C24 1.489(4) . ?
C14 C33 1.393(4) . ?
C16 C28 1.400(4) . ?
C17 C29 1.386(4) . ?
C18 C21 1.391(4) . ?
C19 C26 1.384(4) . ?
C20 C32 1.372(4) . ?
C21 C28 1.389(4) . ?
C21 C30 1.496(4) . ?
C22 C27 1.391(4) . ?
C23 C25 1.388(4) . ?
C24 C36 1.374(4) . ?
C27 C30 1.387(4) . ?
C29 C30 1.398(4) . ?
C31 C34 1.388(5) . ?
C32 C37 1.365(5) . ?
C33 C35 1.378(5) . ?
C34 C35 1.362(5) . ?
C36 C37 1.379(5) . ?

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
O1 Co1 O1 180.00(12) 8_455 2_655 ?
O3 Co1 O1 93.10(7) 7 2_655 ?
O3 Co1 O1 93.10(7) . 8_455 ?
O3 Co1 O1 86.90(7) . 2_655 ?
O3 Co1 O1 86.90(7) 7 8_455 ?
O3 Co1 O3 180.0 . 7 ?
O6 Co1 O1 90.86(8) 1_554 2_655 ?
O6 Co1 O1 90.86(8) 7_556 8_455 ?
O6 Co1 O1 89.14(8) 1_554 8_455 ?
O6 Co1 O1 89.14(8) 7_556 2_655 ?
O6 Co1 O3 88.16(9) 7_556 . ?
O6 Co1 O3 88.16(9) 1_554 7 ?
O6 Co1 O3 91.84(9) 7_556 7 ?
O6 Co1 O3 91.84(9) 1_554 . ?
O6 Co1 O6 180.00(15) 7_556 1_554 ?
O1 Co2 O4 59.36(7) 8_456 8_456 ?
O2 Co2 O1 98.87(7) 1_556 8_456 ?
O2 Co2 O4 91.07(8) 1_556 8_456 ?
O2 Co2 O5 101.03(8) 1_556 . ?
O2 Co2 N1 93.69(8) 1_556 . ?
O2 Co2 N2 169.66(8) 1_556 . ?
O5 Co2 O1 102.05(8) . 8_456 ?
O5 Co2 O4 159.50(8) . 8_456 ?
O5 Co2 N1 109.29(8) . . ?
O5 Co2 N2 83.96(9) . . ?
N1 Co2 O1 143.20(8) . 8_456 ?
N1 Co2 O4 86.10(8) . 8_456 ?
N1 Co2 N2 76.06(9) . . ?
N2 Co2 O1 88.82(8) . 8_456 ?
N2 Co2 O4 86.89(8) . 8_456 ?
Co2 O1 Co1 106.19(8) 8 2_655 ?
C15 O1 Co1 134.41(16) . 2_655 ?
C15 O1 Co2 91.73(15) . 8 ?
C2 O2 Co2 130.41(16) . 1_554 ?
C2 O3 Co1 138.02(17) . . ?
C15 O4 Co2 89.01(15) . 8 ?
C6 O5 Co2 121.70(17) . . ?
C6 O6 Co1 147.01(19) . 1_556 ?
C20 N1 Co2 123.58(18) . . ?
C20 N1 C24 118.0(2) . . ?
C24 N1 Co2 116.55(18) . . ?
C14 N2 Co2 115.83(18) . . ?
C14 N2 C31 118.8(2) . . ?
C31 N2 Co2 125.1(2) . . ?
C3 C1 C2 122.1(2) . . ?
C9 C1 C2 119.9(2) . . ?
C9 C1 C3 118.0(2) . . ?
O2 C2 C1 117.2(2) . . ?
O3 C2 O2 126.8(2) . . ?
O3 C2 C1 116.0(2) . . ?
C5 C3 C1 120.9(2) . . ?
C19 C4 C6 119.3(2) . . ?
C25 C4 C6 122.5(2) . . ?
C25 C4 C19 118.1(2) . . ?
C3 C5 C8 121.3(2) . . ?
O5 C6 C4 118.4(2) . . ?
O6 C6 O5 125.5(2) . . ?
O6 C6 C4 116.1(2) . . ?
C23 C7 C10 122.8(3) . . ?
C26 C7 C10 119.3(3) . . ?
C26 C7 C23 117.8(3) . . ?
C5 C8 C12 117.7(2) . . ?
C5 C8 C16 122.7(2) . . ?
C12 C8 C16 119.6(2) . . ?
C12 C9 C1 121.4(3) . . ?
C13 C10 C7 120.1(2) . . ?
C13 C10 C18 119.1(2) . . ?
C18 C10 C7 120.6(2) . . ?
C17 C11 C15 121.0(2) . . ?
C17 C11 C22 119.1(2) . . ?
C22 C11 C15 119.9(2) . . ?
C9 C12 C8 120.6(3) . . ?
C10 C13 C16 121.2(2) . . ?
N2 C14 C24 115.1(2) . . ?
N2 C14 C33 121.5(3) . . ?
C33 C14 C24 123.4(3) . . ?
O1 C15 C11 120.4(2) . . ?
O4 C15 O1 119.8(2) . . ?
O4 C15 C11 119.8(2) . . ?
C13 C16 C8 121.3(2) . . ?
C13 C16 C28 118.5(2) . . ?
C28 C16 C8 120.1(2) . . ?
C11 C17 C29 120.6(3) . . ?
C21 C18 C10 121.0(2) . . ?
C4 C19 C26 121.0(3) . . ?
N1 C20 C32 123.2(3) . . ?
C18 C21 C30 120.6(2) . . ?
C28 C21 C18 119.0(3) . . ?
C28 C21 C30 120.4(2) . . ?
C27 C22 C11 120.2(3) . . ?
C7 C23 C25 120.9(3) . . ?
N1 C24 C14 114.6(2) . . ?
N1 C24 C36 121.2(3) . . ?
C36 C24 C14 124.2(3) . . ?
C4 C25 C23 121.0(3) . . ?
C7 C26 C19 121.1(3) . . ?
C30 C27 C22 120.8(3) . . ?
C21 C28 C16 121.3(2) . . ?
C17 C29 C30 120.6(3) . . ?
C27 C30 C21 120.4(3) . . ?
C27 C30 C29 118.6(3) . . ?
C29 C30 C21 121.0(3) . . ?
N2 C31 C34 122.0(3) . . ?
C37 C32 C20 118.6(3) . . ?
C35 C33 C14 119.0(3) . . ?
C35 C34 C31 119.1(3) . . ?
C34 C35 C33 119.6(3) . . ?
C24 C36 C37 119.8(3) . . ?
C32 C37 C36 119.0(3) . . ?

_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 -0.443 -0.888 1399.3 64.9 ?
2 0.500 0.449 -0.899 1399.3 64.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
