# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1882936'
loop_
_audit_author_name
_audit_author_address
'Bingxin Pan'
;Hubei University
China
;
_audit_update_record             
;
2018-12-04 deposited with the CCDC.	2019-03-11 downloaded from the CCDC.
;
_audit_creation_date             2018-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        PBX
_chemical_formula_moiety         'C23 H21 Cl3 Co2 N2 O6'
_chemical_formula_sum            'C23 H21 Cl3 Co2 N2 O6'
_chemical_formula_weight         645.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Co Cl'
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'
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      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                   14.9719(4)
_cell_length_b                   7.6746(3)
_cell_length_c                   24.3948(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.371(3)
_cell_angle_gamma                90
_cell_volume                     2802.24(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6093
_cell_measurement_temperature    293
_cell_measurement_theta_max      75.6140
_cell_measurement_theta_min      2.9410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_preparation       'Solvothermal synthesis'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15871
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.064
_diffrn_reflns_theta_max         67.064
_diffrn_reflns_theta_min         2.952
_diffrn_ambient_temperature      293.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  24.00   0.50    0.66    --  -43.80  59.00  99.00  176
  2  ω    -42.00 -16.00   0.50    2.66    --  -90.25 125.00 120.00   52
  3  ω    -93.00 -68.00   0.50    2.66    --  -90.25 125.00 120.00   50
  4  ω   -102.00 -63.00   0.50    2.66    --  -90.25  59.00  99.00   78
  5  ω   -117.00 -22.00   0.50    0.66    --  -43.80 -59.00 -40.00  190
  6  ω   -132.00 -86.00   0.50    2.66    --  -90.25 -94.00  60.00   92
  7  ω   -158.00 -68.00   0.50    2.66    --  -90.25 -59.00 -40.00  180
  8  ω     62.00 101.00   0.50    0.66    --   43.80 178.00-120.00   78
  9  ω     98.00 136.00   0.50    2.66    --  111.75 125.00-150.00   76
 10  ω    141.00 177.00   0.50    2.66    --  111.75 125.00-150.00   72
 11  ω     89.00 178.00   0.50    2.66    --  111.75  61.00  30.00  178
 12  ω    147.00 175.00   0.50    2.66    --  111.75  59.00  99.00   56
 13  ω    119.00 144.00   0.50    2.66    --  111.75  59.00  99.00   50
 14  ω     92.00 170.00   0.50    2.66    --  111.75 125.00 -60.00  156
 15  ω     62.00 134.00   0.50    2.66    --  111.75 -59.00 -40.00  144
 16  ω     89.00 120.00   0.50    2.66    --  111.75-125.00-180.00   62
 17  ω     56.00 107.00   0.50    2.66    --  111.75 -94.00-120.00  102
 18  ω     38.00  67.00   0.50    2.66    --  111.75-125.00-180.00   58
 19  ω     39.00 110.00   0.50    2.66    --  111.75-125.00  30.00  142
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0741153000
_diffrn_orient_matrix_UB_12      -0.1249484000
_diffrn_orient_matrix_UB_13      0.0182930000
_diffrn_orient_matrix_UB_21      0.0629866000
_diffrn_orient_matrix_UB_22      -0.0726207000
_diffrn_orient_matrix_UB_23      0.0453411000
_diffrn_orient_matrix_UB_31      -0.0335529000
_diffrn_orient_matrix_UB_32      0.1394255000
_diffrn_orient_matrix_UB_33      0.0399978000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3806
_reflns_number_total             4922
_reflns_odcompleteness_completeness 98.26
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -1.101
_refine_diff_density_rms         0.145
_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     338
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0854
_refine_ls_restrained_S_all      1.039
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2390
_refine_ls_wR_factor_ref         0.2561
_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
2. Rigid bond restraints
 C24, O5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim O5: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C24) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
4. Others
 Fixed Sof: C23(0.5) H23a(0.5) H23b(0.5) H23c(0.5) C24(0.5) H24a(0.5)
 H24b(0.5) H24c(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C17(H17), C18(H18), C19(H19)
5.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C22(H22a,H22b,H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c)
;
_atom_sites_solution_hydrogens   geom
_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 0.61763(5) 0.37715(11) 0.62351(3) 0.0507(3) Uani 1 1 d . . . . .
Cl1 Cl 0.57374(10) 0.1273(2) 0.66480(5) 0.0640(4) Uani 1 1 d . . . . .
O1 O 0.7253(3) 0.3786(5) 0.66633(14) 0.0610(10) Uani 1 1 d . . . . .
N1 N 0.5489(3) 0.5072(6) 0.67227(17) 0.0586(11) Uani 1 1 d . . . . .
C1 C 0.9721(7) 0.3620(14) 0.7334(5) 0.131(4) Uani 1 1 d . . . . .
H1A H 1.010192 0.295901 0.710084 0.196 Uiso 1 1 calc GR . . . .
H1B H 0.972163 0.310310 0.769231 0.196 Uiso 1 1 calc GR . . . .
H1C H 0.993743 0.479565 0.736096 0.196 Uiso 1 1 calc GR . . . .
Co2 Co 0.81946(7) 0.23135(16) 0.61372(5) 0.0780(4) Uani 1 1 d . . . . .
Cl2 Cl 0.65800(10) 0.6291(2) 0.58174(6) 0.0663(4) Uani 1 1 d . . . . .
O2 O 0.6905(2) 0.2483(5) 0.57608(13) 0.0571(9) Uani 1 1 d . . . . .
N2 N 0.5136(3) 0.3685(6) 0.57877(16) 0.0510(10) Uani 1 1 d . . . . .
C2 C 0.7362(4) 0.4588(7) 0.71324(19) 0.0543(12) Uani 1 1 d . . . . .
Cl3 Cl 0.96750(12) 0.1395(3) 0.61325(8) 0.0989(7) Uani 1 1 d . . . . .
O3 O 0.8825(3) 0.3626(6) 0.7106(2) 0.0780(13) Uani 1 1 d . . . . .
C3 C 0.8218(4) 0.4557(8) 0.7390(2) 0.0649(14) Uani 1 1 d . . . . .
O4 O 0.8090(3) 0.0735(7) 0.52438(19) 0.0840(14) Uani 1 1 d . . . . .
C4 C 0.8391(5) 0.5393(9) 0.7877(2) 0.0709(16) Uani 1 1 d . . . . .
H4 H 0.895593 0.532051 0.804305 0.085 Uiso 1 1 calc R . . . .
O5 O 0.8470(3) 0.4722(8) 0.5780(2) 0.0921(15) Uani 1 1 d . U . . .
C5 C 0.7716(5) 0.6356(9) 0.8125(3) 0.0768(19) Uani 1 1 d . . . . .
H5 H 0.784091 0.695489 0.844939 0.092 Uiso 1 1 calc R . . . .
O6 O 0.7735(4) 0.0079(7) 0.6502(3) 0.0960(16) Uani 1 1 d . . . . .
C6 C 0.6882(5) 0.6423(9) 0.7896(2) 0.0732(17) Uani 1 1 d . . . . .
H6 H 0.643576 0.704886 0.806673 0.088 Uiso 1 1 calc R . . . .
C7 C 0.6688(4) 0.5537(9) 0.7394(2) 0.0610(13) Uani 1 1 d . . . . .
C8 C 0.5795(4) 0.5705(9) 0.7179(2) 0.0633(14) Uani 1 1 d . . . . .
H8 H 0.539675 0.633225 0.738861 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4598(4) 0.5282(8) 0.6547(2) 0.0586(13) Uani 1 1 d . . . . .
C10 C 0.3917(5) 0.6136(9) 0.6828(3) 0.0718(17) Uani 1 1 d . . . . .
H10 H 0.403746 0.664704 0.716760 0.086 Uiso 1 1 calc R . . . .
C11 C 0.3070(5) 0.6208(10) 0.6598(3) 0.0788(19) Uani 1 1 d . . . . .
H11 H 0.261818 0.677138 0.678352 0.095 Uiso 1 1 calc R . . . .
C12 C 0.2885(4) 0.5467(10) 0.6102(3) 0.0746(17) Uani 1 1 d . . . . .
H12 H 0.230798 0.553305 0.595401 0.090 Uiso 1 1 calc R . . . .
C13 C 0.3546(4) 0.4607(8) 0.5810(2) 0.0620(14) Uani 1 1 d . . . . .
H13 H 0.341393 0.409847 0.547187 0.074 Uiso 1 1 calc R . . . .
C14 C 0.4392(4) 0.4531(8) 0.6035(2) 0.0556(12) Uani 1 1 d . . . . .
C15 C 0.5078(3) 0.2938(7) 0.53165(18) 0.0503(11) Uani 1 1 d . . . . .
H15 H 0.452839 0.299360 0.513117 0.060 Uiso 1 1 calc R . . . .
C16 C 0.5778(4) 0.2032(7) 0.5052(2) 0.0549(12) Uani 1 1 d . . . . .
C17 C 0.5576(4) 0.1304(7) 0.4534(2) 0.0598(13) Uani 1 1 d . . . . .
H17 H 0.500912 0.146369 0.437794 0.072 Uiso 1 1 calc R . . . .
C18 C 0.6195(4) 0.0367(9) 0.4256(2) 0.0683(15) Uani 1 1 d . . . . .
H18 H 0.604655 -0.012533 0.391807 0.082 Uiso 1 1 calc R . . . .
C19 C 0.7052(5) 0.0154(9) 0.4484(3) 0.0757(17) Uani 1 1 d . . . . .
H19 H 0.747852 -0.046698 0.429380 0.091 Uiso 1 1 calc R . . . .
C20 C 0.7265(4) 0.0856(8) 0.4985(2) 0.0638(14) Uani 1 1 d . . . . .
C21 C 0.6639(4) 0.1838(7) 0.5285(2) 0.0530(11) Uani 1 1 d . . . . .
C22 C 0.8712(7) -0.0430(19) 0.5004(5) 0.153(5) Uani 1 1 d . . . . .
H22A H 0.899115 0.013364 0.470160 0.230 Uiso 1 1 calc GR . . . .
H22B H 0.840422 -0.145453 0.487640 0.230 Uiso 1 1 calc GR . . . .
H22C H 0.915980 -0.075222 0.527381 0.230 Uiso 1 1 calc GR . . . .
C23 C 0.8067(9) -0.0853(19) 0.6927(7) 0.091(5) Uani 0.5 1 d . . P . .
H23A H 0.840307 -0.182170 0.679225 0.136 Uiso 0.5 1 calc GR . P . .
H23B H 0.758515 -0.127567 0.714303 0.136 Uiso 0.5 1 calc GR . P . .
H23C H 0.845103 -0.012655 0.715031 0.136 Uiso 0.5 1 calc GR . P . .
C24 C 0.8805(17) 0.466(3) 0.5241(9) 0.131(7) Uani 0.5 1 d . U P . .
H24A H 0.834551 0.501702 0.498316 0.196 Uiso 0.5 1 calc GR . P . .
H24B H 0.898715 0.349100 0.515842 0.196 Uiso 0.5 1 calc GR . P . .
H24C H 0.930782 0.542846 0.521547 0.196 Uiso 0.5 1 calc GR . 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 Cl1 2.2705(17) . ?
Co1 O1 1.900(4) . ?
Co1 N1 1.878(4) . ?
Co1 Cl2 2.2742(17) . ?
Co1 O2 1.889(4) . ?
Co1 N2 1.882(4) . ?
O1 Co2 2.235(4) . ?
O1 C2 1.306(6) . ?
N1 C8 1.288(7) . ?
N1 C9 1.401(7) . ?
C1 O3 1.441(9) . ?
Co2 O2 2.122(4) . ?
Co2 Cl3 2.3262(19) . ?
Co2 O5 2.089(5) . ?
Co2 O6 2.058(5) . ?
O2 C21 1.315(6) . ?
N2 C14 1.434(7) . ?
N2 C15 1.286(6) . ?
C2 C3 1.414(8) . ?
C2 C7 1.410(8) . ?
O3 C3 1.359(8) . ?
C3 C4 1.370(9) . ?
O4 C20 1.377(8) . ?
O4 C22 1.427(10) . ?
C4 C5 1.401(11) . ?
O5 C24 1.42(2) . ?
C5 C6 1.357(10) . ?
O6 C23 1.346(12) . ?
C6 C7 1.423(8) . ?
C7 C8 1.431(8) . ?
C9 C10 1.406(8) . ?
C9 C14 1.403(8) . ?
C10 C11 1.376(10) . ?
C11 C12 1.359(10) . ?
C12 C13 1.398(9) . ?
C13 C14 1.369(8) . ?
C15 C16 1.425(8) . ?
C16 C17 1.408(7) . ?
C16 C21 1.404(8) . ?
C17 C18 1.366(9) . ?
C18 C19 1.394(10) . ?
C19 C20 1.366(9) . ?
C20 C21 1.420(8) . ?

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
Cl1 Co1 Cl2 178.59(6) . . ?
O1 Co1 Cl1 90.68(13) . . ?
O1 Co1 Cl2 90.59(13) . . ?
N1 Co1 Cl1 89.96(15) . . ?
N1 Co1 O1 96.83(19) . . ?
N1 Co1 Cl2 89.27(15) . . ?
N1 Co1 O2 177.86(18) . . ?
N1 Co1 N2 85.86(19) . . ?
O2 Co1 Cl1 90.41(13) . . ?
O2 Co1 O1 81.06(16) . . ?
O2 Co1 Cl2 90.41(13) . . ?
N2 Co1 Cl1 89.04(14) . . ?
N2 Co1 O1 177.30(18) . . ?
N2 Co1 Cl2 89.73(14) . . ?
N2 Co1 O2 96.26(17) . . ?
Co1 O1 Co2 102.70(16) . . ?
C2 O1 Co1 124.8(4) . . ?
C2 O1 Co2 132.4(3) . . ?
C8 N1 Co1 124.0(4) . . ?
C8 N1 C9 122.6(5) . . ?
C9 N1 Co1 113.5(3) . . ?
O1 Co2 Cl3 140.35(12) . . ?
O2 Co2 O1 68.78(14) . . ?
O2 Co2 Cl3 150.87(12) . . ?
O5 Co2 O1 85.74(19) . . ?
O5 Co2 O2 87.23(18) . . ?
O5 Co2 Cl3 93.93(15) . . ?
O6 Co2 O1 87.2(2) . . ?
O6 Co2 O2 85.88(18) . . ?
O6 Co2 Cl3 94.46(16) . . ?
O6 Co2 O5 171.6(2) . . ?
Co1 O2 Co2 107.46(16) . . ?
C21 O2 Co1 124.8(3) . . ?
C21 O2 Co2 127.8(3) . . ?
C14 N2 Co1 112.4(3) . . ?
C15 N2 Co1 124.8(4) . . ?
C15 N2 C14 122.7(4) . . ?
O1 C2 C3 118.3(5) . . ?
O1 C2 C7 124.4(5) . . ?
C7 C2 C3 117.3(5) . . ?
C3 O3 C1 115.6(6) . . ?
O3 C3 C2 113.1(5) . . ?
O3 C3 C4 125.0(6) . . ?
C4 C3 C2 121.9(6) . . ?
C20 O4 C22 116.2(6) . . ?
C3 C4 C5 119.9(6) . . ?
C24 O5 Co2 115.8(10) . . ?
C6 C5 C4 120.5(6) . . ?
C23 O6 Co2 130.9(7) . . ?
C5 C6 C7 120.2(7) . . ?
C2 C7 C6 120.2(6) . . ?
C2 C7 C8 123.5(5) . . ?
C6 C7 C8 116.3(6) . . ?
N1 C8 C7 126.4(5) . . ?
N1 C9 C10 126.9(5) . . ?
N1 C9 C14 114.5(5) . . ?
C14 C9 C10 118.6(5) . . ?
C11 C10 C9 119.4(6) . . ?
C12 C11 C10 120.9(6) . . ?
C11 C12 C13 121.3(6) . . ?
C14 C13 C12 118.4(6) . . ?
C9 C14 N2 113.7(5) . . ?
C13 C14 N2 124.9(5) . . ?
C13 C14 C9 121.4(5) . . ?
N2 C15 C16 126.0(5) . . ?
C17 C16 C15 117.1(5) . . ?
C21 C16 C15 123.2(5) . . ?
C21 C16 C17 119.8(5) . . ?
C18 C17 C16 121.4(6) . . ?
C17 C18 C19 119.5(5) . . ?
C20 C19 C18 120.2(6) . . ?
O4 C20 C21 113.2(5) . . ?
C19 C20 O4 124.9(6) . . ?
C19 C20 C21 121.8(6) . . ?
O2 C21 C16 125.0(5) . . ?
O2 C21 C20 117.7(5) . . ?
C16 C21 C20 117.3(5) . . ?

_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 0.060 -0.146 0.122 64.9 13.2 ?
2 -0.060 0.146 0.878 64.9 12.7 ?
3 -0.060 0.354 0.378 64.9 12.7 ?
4 0.060 0.646 0.622 64.9 13.3 ?

_olex2_submission_original_sample_id PBX
_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 2.182
_oxdiff_exptl_absorpt_empirical_full_min 0.420
