# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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 1912735'
loop_
_audit_author_name
_audit_author_address
'Guo-Ping Yong'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 Co N6 O4'
_chemical_formula_weight         811.69

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   51.7838(17)
_cell_length_b                   28.8494(13)
_cell_length_c                   6.2810(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9383.4(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    8047
_cell_measurement_theta_min      4.5810
_cell_measurement_theta_max      70.9540

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    3.239
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.550
_exptl_absorpt_correction_T_min  0.68624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            15206
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_h_max       62
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.414
_diffrn_reflns_theta_max         71.318
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.744
_reflns_number_total             3325
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.343
_reflns_Friedel_fraction_max     0.414
_reflns_Friedel_fraction_full    0.433

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1360P)²+12.9539P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.019(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3325
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0611
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1817
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.2500 0.2500 0.52877(19) 0.0339(3) Uani 1 2 d S T P . .
O1 O 0.48206(7) 0.45810(13) 1.0749(7) 0.0510(9) Uani 1 1 d . . . . .
N2 N 0.35447(7) 0.26459(14) 0.5723(7) 0.0401(9) Uani 1 1 d . . . . .
O2 O 0.47212(8) 0.42866(16) 1.3897(7) 0.0574(10) Uani 1 1 d . . . . .
N1 N 0.27728(7) 0.28017(15) 0.7209(8) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.34940(9) 0.29049(16) 0.7404(8) 0.0384(10) Uani 1 1 d . . . . .
C2 C 0.32190(9) 0.29377(17) 0.8092(9) 0.0406(10) Uani 1 1 d . . . . .
C21 C 0.45065(9) 0.39803(16) 1.0852(9) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.37906(9) 0.26078(15) 0.5082(9) 0.0390(11) Uani 1 1 d . . . . .
C11 C 0.38352(9) 0.23147(16) 0.3156(9) 0.0397(10) Uani 1 1 d . . . . .
C12 C 0.36303(10) 0.21842(18) 0.1864(11) 0.0486(12) Uani 1 1 d . . . . .
H12 H 0.3464 0.2273 0.2230 0.058 Uiso 1 1 calc R U . . .
C7 C 0.36854(9) 0.31477(16) 0.8531(9) 0.0399(10) Uani 1 1 d . . . . .
H7 H 0.3642 0.3327 0.9708 0.048 Uiso 1 1 calc R U . . .
C1 C 0.30261(9) 0.27900(16) 0.6705(9) 0.0407(10) Uani 1 1 d . . . . .
H1 H 0.3074 0.2678 0.5373 0.049 Uiso 1 1 calc R U . . .
C8 C 0.39408(8) 0.31151(14) 0.7854(9) 0.0379(10) Uani 1 1 d . . . . .
C24 C 0.46944(9) 0.43011(17) 1.1946(10) 0.0421(11) Uani 1 1 d . . . . .
C9 C 0.39930(9) 0.28344(16) 0.6103(9) 0.0421(11) Uani 1 1 d . . . . .
H9 H 0.4162 0.2799 0.5619 0.051 Uiso 1 1 calc R U . . .
C20 C 0.45332(10) 0.38541(19) 0.8742(10) 0.0482(12) Uani 1 1 d . . . . .
H20 H 0.4670 0.3971 0.7950 0.058 Uiso 1 1 calc R U . . .
C22 C 0.42980(10) 0.38138(19) 1.2006(9) 0.0467(12) Uani 1 1 d . . . . .
H22 H 0.4279 0.3896 1.3428 0.056 Uiso 1 1 calc R U . . .
C23 C 0.41182(10) 0.3526(2) 1.1057(9) 0.0476(12) Uani 1 1 d . . . . .
H23 H 0.3978 0.3420 1.1843 0.057 Uiso 1 1 calc R U . . .
C18 C 0.41448(9) 0.33931(16) 0.8948(9) 0.0391(10) Uani 1 1 d . . . . .
C5 C 0.27047(10) 0.2967(2) 0.9112(10) 0.0490(12) Uani 1 1 d . . . . .
H5 H 0.2530 0.2986 0.9449 0.059 Uiso 1 1 calc R U . . .
C14 C 0.39171(12) 0.17772(19) -0.0476(10) 0.0526(13) Uani 1 1 d . . . . .
N3 N 0.39907(16) 0.1275(2) -0.3827(12) 0.085(2) Uani 1 1 d . . . . .
C13 C 0.36691(12) 0.19260(19) 0.0054(10) 0.0529(14) Uani 1 1 d . . . . .
H13 H 0.3530 0.1851 -0.0817 0.063 Uiso 1 1 calc R U . . .
C19 C 0.43574(10) 0.35541(18) 0.7789(10) 0.0450(11) Uani 1 1 d . . . . .
H19 H 0.4381 0.3461 0.6386 0.054 Uiso 1 1 calc R U . . .
C3 C 0.31416(11) 0.3098(2) 1.0102(11) 0.0535(14) Uani 1 1 d . . . . .
H3 H 0.3264 0.3196 1.1092 0.064 Uiso 1 1 calc R U . . .
C16 C 0.40822(11) 0.2159(3) 0.2659(13) 0.0671(19) Uani 1 1 d . . . . .
H16 H 0.4221 0.2233 0.3538 0.080 Uiso 1 1 calc R U . . .
C4 C 0.28829(10) 0.3108(2) 1.0587(11) 0.0561(14) Uani 1 1 d . . . . .
H4 H 0.2829 0.3212 1.1917 0.067 Uiso 1 1 calc R U . . .
C17 C 0.39584(15) 0.1499(2) -0.2367(12) 0.0639(16) Uani 1 1 d . . . . .
C15 C 0.41208(13) 0.1890(3) 0.0811(14) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.4286 0.1788 0.0466 0.087 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 O1 1.991(4) 16_544 ?
Co1 O1 1.991(4) 15_454 ?
Co1 N1 2.051(4) . ?
Co1 N1 2.051(4) 14 ?
O1 C24 1.282(7) . ?
O1 Co1 1.991(4) 7 ?
N2 C6 1.320(7) . ?
N2 C10 1.340(6) . ?
O2 C24 1.234(7) . ?
N1 C5 1.334(8) . ?
N1 C1 1.350(6) . ?
C6 C7 1.405(7) . ?
C6 C2 1.491(6) . ?
C2 C1 1.392(7) . ?
C2 C3 1.403(8) . ?
C21 C20 1.381(8) . ?
C21 C22 1.386(7) . ?
C21 C24 1.508(7) . ?
C10 C9 1.392(7) . ?
C10 C11 1.494(7) . ?
C11 C12 1.388(8) . ?
C11 C16 1.391(7) . ?
C12 C13 1.374(9) . ?
C12 H12 0.9300 . ?
C7 C8 1.393(7) . ?
C7 H7 0.9300 . ?
C1 H1 0.9300 . ?
C8 C9 1.393(8) . ?
C8 C18 1.494(6) . ?
C9 H9 0.9300 . ?
C20 C19 1.391(7) . ?
C20 H20 0.9300 . ?
C22 C23 1.383(7) . ?
C22 H22 0.9300 . ?
C23 C18 1.385(8) . ?
C23 H23 0.9300 . ?
C18 C19 1.399(7) . ?
C5 C4 1.370(9) . ?
C5 H5 0.9300 . ?
C14 C15 1.368(10) . ?
C14 C13 1.395(9) . ?
C14 C17 1.449(9) . ?
N3 C17 1.135(9) . ?
C13 H13 0.9300 . ?
C19 H19 0.9300 . ?
C3 C4 1.374(8) . ?
C3 H3 0.9300 . ?
C16 C15 1.411(10) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C15 H15 0.9300 . ?

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 99.9(2) 16_544 15_454 ?
O1 Co1 N1 108.34(17) 16_544 . ?
O1 Co1 N1 116.22(17) 15_454 . ?
O1 Co1 N1 116.22(17) 16_544 14 ?
O1 Co1 N1 108.34(17) 15_454 14 ?
N1 Co1 N1 107.9(3) . 14 ?
C24 O1 Co1 104.1(4) . 7 ?
C6 N2 C10 118.4(4) . . ?
C5 N1 C1 118.4(5) . . ?
C5 N1 Co1 119.8(3) . . ?
C1 N1 Co1 121.4(4) . . ?
N2 C6 C7 123.0(4) . . ?
N2 C6 C2 117.2(4) . . ?
C7 C6 C2 119.7(5) . . ?
C1 C2 C3 117.3(4) . . ?
C1 C2 C6 119.0(5) . . ?
C3 C2 C6 123.7(5) . . ?
C20 C21 C22 119.2(4) . . ?
C20 C21 C24 122.3(5) . . ?
C22 C21 C24 118.5(5) . . ?
N2 C10 C9 122.6(5) . . ?
N2 C10 C11 115.9(4) . . ?
C9 C10 C11 121.5(4) . . ?
C12 C11 C16 119.0(5) . . ?
C12 C11 C10 120.6(4) . . ?
C16 C11 C10 120.4(5) . . ?
C13 C12 C11 121.3(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C8 C7 C6 118.9(5) . . ?
C8 C7 H7 120.6 . . ?
C6 C7 H7 120.6 . . ?
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.6 . . ?
C7 C8 C9 117.7(4) . . ?
C7 C8 C18 119.7(5) . . ?
C9 C8 C18 122.6(4) . . ?
O2 C24 O1 123.1(5) . . ?
O2 C24 C21 120.3(5) . . ?
O1 C24 C21 116.6(5) . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C21 C20 C19 120.8(5) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C23 C22 C21 120.5(5) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C18 120.7(5) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
C23 C18 C19 119.0(4) . . ?
C23 C18 C8 121.2(4) . . ?
C19 C18 C8 119.7(5) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 C17 120.1(6) . . ?
C13 C14 C17 120.1(6) . . ?
C12 C13 C14 119.9(6) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C4 C3 C2 119.0(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C11 C16 C15 119.5(6) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N3 C17 C14 178.9(8) . . ?
C14 C15 C16 120.5(6) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?

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
C10 N2 C6 C7 1.0(7) . . . . ?
C10 N2 C6 C2 -179.5(4) . . . . ?
N2 C6 C2 C1 -14.6(7) . . . . ?
C7 C6 C2 C1 165.0(5) . . . . ?
N2 C6 C2 C3 163.5(5) . . . . ?
C7 C6 C2 C3 -17.0(8) . . . . ?
C6 N2 C10 C9 -0.8(7) . . . . ?
C6 N2 C10 C11 -179.3(4) . . . . ?
N2 C10 C11 C12 14.2(7) . . . . ?
C9 C10 C11 C12 -164.3(5) . . . . ?
N2 C10 C11 C16 -164.3(6) . . . . ?
C9 C10 C11 C16 17.2(8) . . . . ?
C16 C11 C12 C13 -3.4(9) . . . . ?
C10 C11 C12 C13 178.1(5) . . . . ?
N2 C6 C7 C8 -0.1(7) . . . . ?
C2 C6 C7 C8 -179.6(4) . . . . ?
C5 N1 C1 C2 0.7(8) . . . . ?
Co1 N1 C1 C2 -171.6(4) . . . . ?
C3 C2 C1 N1 0.9(8) . . . . ?
C6 C2 C1 N1 179.1(5) . . . . ?
C6 C7 C8 C9 -1.1(7) . . . . ?
C6 C7 C8 C18 176.3(4) . . . . ?
Co1 O1 C24 O2 -8.6(6) 7 . . . ?
Co1 O1 C24 C21 171.4(3) 7 . . . ?
C20 C21 C24 O2 -155.3(6) . . . . ?
C22 C21 C24 O2 25.7(8) . . . . ?
C20 C21 C24 O1 24.7(7) . . . . ?
C22 C21 C24 O1 -154.3(5) . . . . ?
N2 C10 C9 C8 -0.4(7) . . . . ?
C11 C10 C9 C8 178.1(4) . . . . ?
C7 C8 C9 C10 1.3(7) . . . . ?
C18 C8 C9 C10 -176.0(5) . . . . ?
C22 C21 C20 C19 -1.6(8) . . . . ?
C24 C21 C20 C19 179.4(5) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C24 C21 C22 C23 178.8(5) . . . . ?
C21 C22 C23 C18 0.9(9) . . . . ?
C22 C23 C18 C19 0.2(8) . . . . ?
C22 C23 C18 C8 -174.8(5) . . . . ?
C7 C8 C18 C23 27.2(7) . . . . ?
C9 C8 C18 C23 -155.6(5) . . . . ?
C7 C8 C18 C19 -147.8(5) . . . . ?
C9 C8 C18 C19 29.4(7) . . . . ?
C1 N1 C5 C4 -2.3(9) . . . . ?
Co1 N1 C5 C4 170.1(5) . . . . ?
C11 C12 C13 C14 2.1(9) . . . . ?
C15 C14 C13 C12 -0.1(9) . . . . ?
C17 C14 C13 C12 179.1(6) . . . . ?
C21 C20 C19 C18 2.7(8) . . . . ?
C23 C18 C19 C20 -2.0(8) . . . . ?
C8 C18 C19 C20 173.1(5) . . . . ?
C1 C2 C3 C4 -1.0(9) . . . . ?
C6 C2 C3 C4 -179.1(6) . . . . ?
C12 C11 C16 C15 2.6(10) . . . . ?
C10 C11 C16 C15 -178.9(6) . . . . ?
N1 C5 C4 C3 2.2(10) . . . . ?
C2 C3 C4 C5 -0.4(10) . . . . ?
C13 C14 C15 C16 -0.7(11) . . . . ?
C17 C14 C15 C16 -179.8(7) . . . . ?
C11 C16 C15 C14 -0.6(12) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.000 0.565 322.0 80.8
2 0.750 0.000 0.065 322.0 80.8
3 0.500 0.250 0.717 322.0 76.7
4 1.000 0.250 0.217 322.0 76.7
5 0.250 0.500 0.451 322.0 80.8
6 0.750 0.500 0.951 322.0 80.8
7 0.500 0.750 0.217 322.0 76.7
8 1.000 0.750 0.717 322.0 76.7
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1912736'
loop_
_audit_author_name
_audit_author_address
'Guo-Ping Yong'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 N6 O4 Zn'
_chemical_formula_weight         818.13

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'
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'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   51.726(5)
_cell_length_b                   29.1071(11)
_cell_length_c                   6.2678(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9436.8(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4099
_cell_measurement_theta_min      4.5630
_cell_measurement_theta_max      71.1830

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    1.092
_shelx_estimated_absorpt_T_min   0.764
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_T_min  0.65278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            5405
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -59
_diffrn_reflns_limit_h_max       63
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         4.574
_diffrn_reflns_theta_max         71.322
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.653
_diffrn_reflns_point_group_measured_fraction_full 0.676
_reflns_number_total             2996
_reflns_number_gt                2946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.248
_reflns_Friedel_fraction_max     0.287
_reflns_Friedel_fraction_full    0.306

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1879P)²+27.9495P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         2996
_refine_ls_number_parameters     267
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0766
_refine_ls_wR_factor_ref         0.2299
_refine_ls_wR_factor_gt          0.2262
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.2500 0.7500 1.2654(2) 0.0307(4) Uani 1 2 d S T P . .
O1 O 0.26869(9) 0.70764(16) 1.0744(9) 0.0438(12) Uani 1 1 d . . . . .
N2 N 0.39552(10) 0.51323(19) 0.5676(10) 0.0364(12) Uani 1 1 d . . . . .
O2 O 0.27866(10) 0.67660(19) 1.3864(10) 0.0513(14) Uani 1 1 d . . . . .
N1 N 0.47285(9) 0.52950(18) 0.7124(10) 0.0365(13) Uani 1 1 d . . . . .
C11 C 0.40081(12) 0.5401(2) 0.7331(11) 0.0348(14) Uani 1 1 d . . . . .
C2 C 0.30014(12) 0.6481(2) 1.0795(13) 0.0378(14) Uani 1 1 d . . . . .
C13 C 0.42835(12) 0.5426(2) 0.8008(12) 0.0367(14) Uani 1 1 d . . . . .
C3 C 0.32085(13) 0.6311(3) 1.1956(13) 0.0455(16) Uani 1 1 d . . . . .
H3 H 0.3226 0.6388 1.3388 0.055 Uiso 1 1 calc R U . . .
C1 C 0.28109(12) 0.6790(2) 1.1916(12) 0.0380(15) Uani 1 1 d . . . . .
C10 C 0.37113(12) 0.5098(2) 0.5042(14) 0.0361(14) Uani 1 1 d . . . . .
C9 C 0.35105(12) 0.5334(2) 0.6051(13) 0.0394(15) Uani 1 1 d . . . . .
H9 H 0.3342 0.5303 0.5556 0.047 Uiso 1 1 calc R U . . .
C18 C 0.36632(12) 0.4805(2) 0.3135(12) 0.0373(14) Uani 1 1 d . . . . .
C17 C 0.44780(11) 0.5283(2) 0.6628(12) 0.0355(14) Uani 1 1 d . . . . .
H17 H 0.4431 0.5174 0.5289 0.043 Uiso 1 1 calc R U . . .
C5 C 0.33596(11) 0.58914(19) 0.8903(12) 0.0333(13) Uani 1 1 d . . . . .
C4 C 0.33893(13) 0.6027(3) 1.1005(13) 0.0447(17) Uani 1 1 d . . . . .
H4 H 0.3532 0.5927 1.1782 0.054 Uiso 1 1 calc R U . . .
C12 C 0.38202(12) 0.5638(2) 0.8420(12) 0.0349(13) Uani 1 1 d . . . . .
H12 H 0.3866 0.5816 0.9593 0.042 Uiso 1 1 calc R U . . .
C8 C 0.35622(11) 0.5615(2) 0.7793(12) 0.0348(13) Uani 1 1 d . . . . .
C7 C 0.29723(12) 0.6352(2) 0.8689(13) 0.0402(15) Uani 1 1 d . . . . .
H7 H 0.2833 0.6465 0.7909 0.048 Uiso 1 1 calc R U . . .
C23 C 0.38657(13) 0.4682(2) 0.1786(14) 0.0430(16) Uani 1 1 d . . . . .
H23 H 0.4032 0.4778 0.2115 0.052 Uiso 1 1 calc R U . . .
C21 C 0.35787(15) 0.4266(2) -0.0498(13) 0.0475(17) Uani 1 1 d . . . . .
N3 N 0.3506(2) 0.3760(3) -0.3805(14) 0.077(2) Uani 1 1 d . . . . .
C6 C 0.31479(12) 0.6053(2) 0.7706(13) 0.0405(14) Uani 1 1 d . . . . .
H6 H 0.3125 0.5964 0.6293 0.049 Uiso 1 1 calc R U . . .
C16 C 0.47981(13) 0.5453(3) 0.9035(14) 0.0445(17) Uani 1 1 d . . . . .
H16 H 0.4973 0.5468 0.9369 0.053 Uiso 1 1 calc R U . . .
C22 C 0.38267(16) 0.4422(2) -0.0018(14) 0.0509(18) Uani 1 1 d . . . . .
H22 H 0.3965 0.4350 -0.0909 0.061 Uiso 1 1 calc R U . . .
C14 C 0.43624(13) 0.5593(3) 1.0006(14) 0.0475(17) Uani 1 1 d . . . . .
H14 H 0.4241 0.5701 1.0974 0.057 Uiso 1 1 calc R U . . .
C19 C 0.34162(14) 0.4645(3) 0.2672(16) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.3278 0.4715 0.3568 0.070 Uiso 1 1 calc R U . . .
C15 C 0.46217(14) 0.5595(2) 1.0528(14) 0.0472(17) Uani 1 1 d . . . . .
H15 H 0.4676 0.5692 1.1870 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3537(2) 0.3985(3) -0.2395(17) 0.061(2) Uani 1 1 d . . . . .
C20 C 0.33764(16) 0.4375(3) 0.0843(16) 0.061(2) Uani 1 1 d . . . . .
H20 H 0.3211 0.4268 0.0532 0.074 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
Zn1 O1 1.972(5) . ?
Zn1 O1 1.972(5) 14_565 ?
Zn1 N1 2.058(6) 12 ?
Zn1 N1 2.058(6) 11_465 ?
O1 C1 1.283(9) . ?
N2 C10 1.327(9) . ?
N2 C11 1.327(9) . ?
O2 C1 1.230(9) . ?
N1 C17 1.333(7) . ?
N1 C16 1.333(10) . ?
N1 Zn1 2.058(6) 3_564 ?
C11 C12 1.374(9) . ?
C11 C13 1.488(9) . ?
C2 C7 1.381(11) . ?
C2 C3 1.386(10) . ?
C2 C1 1.508(9) . ?
C13 C17 1.390(9) . ?
C13 C14 1.403(11) . ?
C3 C4 1.383(10) . ?
C3 H3 0.9300 . ?
C10 C9 1.397(10) . ?
C10 C18 1.488(10) . ?
C9 C8 1.390(10) . ?
C9 H9 0.9300 . ?
C18 C19 1.391(10) . ?
C18 C23 1.393(10) . ?
C17 H17 0.9300 . ?
C5 C4 1.384(11) . ?
C5 C6 1.409(9) . ?
C5 C8 1.493(8) . ?
C4 H4 0.9300 . ?
C12 C8 1.392(9) . ?
C12 H12 0.9300 . ?
C7 C6 1.400(9) . ?
C7 H7 0.9300 . ?
C23 C22 1.376(12) . ?
C23 H23 0.9300 . ?
C21 C20 1.379(12) . ?
C21 C22 1.393(11) . ?
C21 C24 1.461(13) . ?
N3 C24 1.111(12) . ?
C6 H6 0.9300 . ?
C16 C15 1.371(11) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C14 C15 1.380(10) . ?
C14 H14 0.9300 . ?
C19 C20 1.404(12) . ?
C19 H19 0.9300 . ?
C15 H15 0.9300 . ?
C20 H20 0.9300 . ?

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 Zn1 O1 105.2(3) . 14_565 ?
O1 Zn1 N1 106.9(2) . 12 ?
O1 Zn1 N1 116.0(2) 14_565 12 ?
O1 Zn1 N1 116.0(2) . 11_465 ?
O1 Zn1 N1 106.9(2) 14_565 11_465 ?
N1 Zn1 N1 106.3(3) 12 11_465 ?
C1 O1 Zn1 107.7(5) . . ?
C10 N2 C11 118.4(6) . . ?
C17 N1 C16 118.8(6) . . ?
C17 N1 Zn1 120.9(5) . 3_564 ?
C16 N1 Zn1 119.9(4) . 3_564 ?
N2 C11 C12 122.5(6) . . ?
N2 C11 C13 116.8(6) . . ?
C12 C11 C13 120.7(6) . . ?
C7 C2 C3 119.2(6) . . ?
C7 C2 C1 122.4(6) . . ?
C3 C2 C1 118.3(7) . . ?
C17 C13 C14 116.6(6) . . ?
C17 C13 C11 120.0(6) . . ?
C14 C13 C11 123.4(6) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O2 C1 O1 123.7(7) . . ?
O2 C1 C2 119.7(6) . . ?
O1 C1 C2 116.6(7) . . ?
N2 C10 C9 122.3(7) . . ?
N2 C10 C18 116.3(6) . . ?
C9 C10 C18 121.4(6) . . ?
C8 C9 C10 120.2(6) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C19 C18 C23 118.5(7) . . ?
C19 C18 C10 120.9(7) . . ?
C23 C18 C10 120.6(6) . . ?
N1 C17 C13 123.4(7) . . ?
N1 C17 H17 118.3 . . ?
C13 C17 H17 118.3 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 C8 121.3(6) . . ?
C6 C5 C8 118.5(6) . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C11 C12 C8 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
C8 C12 H12 119.5 . . ?
C9 C8 C12 115.7(6) . . ?
C9 C8 C5 123.2(6) . . ?
C12 C8 C5 121.0(6) . . ?
C2 C7 C6 121.3(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C22 C23 C18 122.0(7) . . ?
C22 C23 H23 119.0 . . ?
C18 C23 H23 119.0 . . ?
C20 C21 C22 119.5(8) . . ?
C20 C21 C24 120.8(8) . . ?
C22 C21 C24 119.7(8) . . ?
C7 C6 C5 118.5(7) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
N1 C16 C15 122.5(6) . . ?
N1 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C23 C22 C21 119.4(7) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C18 C19 C20 119.5(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C16 C15 C14 118.9(7) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N3 C24 C21 178.1(9) . . ?
C21 C20 C19 121.0(8) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?

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
C10 N2 C11 C12 0.8(10) . . . . ?
C10 N2 C11 C13 179.4(6) . . . . ?
N2 C11 C13 C17 17.3(9) . . . . ?
C12 C11 C13 C17 -164.1(6) . . . . ?
N2 C11 C13 C14 -163.0(7) . . . . ?
C12 C11 C13 C14 15.6(10) . . . . ?
C7 C2 C3 C4 2.2(11) . . . . ?
C1 C2 C3 C4 -179.8(7) . . . . ?
Zn1 O1 C1 O2 7.6(9) . . . . ?
Zn1 O1 C1 C2 -170.5(5) . . . . ?
C7 C2 C1 O2 153.6(7) . . . . ?
C3 C2 C1 O2 -24.3(11) . . . . ?
C7 C2 C1 O1 -28.2(10) . . . . ?
C3 C2 C1 O1 153.8(7) . . . . ?
C11 N2 C10 C9 0.2(10) . . . . ?
C11 N2 C10 C18 178.0(6) . . . . ?
N2 C10 C9 C8 -0.5(11) . . . . ?
C18 C10 C9 C8 -178.2(6) . . . . ?
N2 C10 C18 C19 162.6(7) . . . . ?
C9 C10 C18 C19 -19.6(11) . . . . ?
N2 C10 C18 C23 -16.7(10) . . . . ?
C9 C10 C18 C23 161.1(7) . . . . ?
C16 N1 C17 C13 -0.3(10) . . . . ?
Zn1 N1 C17 C13 172.0(5) 3_564 . . . ?
C14 C13 C17 N1 0.5(10) . . . . ?
C11 C13 C17 N1 -179.8(6) . . . . ?
C2 C3 C4 C5 -3.0(11) . . . . ?
C6 C5 C4 C3 1.8(10) . . . . ?
C8 C5 C4 C3 175.3(6) . . . . ?
N2 C11 C12 C8 -1.6(10) . . . . ?
C13 C11 C12 C8 180.0(6) . . . . ?
C10 C9 C8 C12 -0.2(9) . . . . ?
C10 C9 C8 C5 177.7(6) . . . . ?
C11 C12 C8 C9 1.2(9) . . . . ?
C11 C12 C8 C5 -176.8(6) . . . . ?
C4 C5 C8 C9 155.9(7) . . . . ?
C6 C5 C8 C9 -30.5(9) . . . . ?
C4 C5 C8 C12 -26.3(9) . . . . ?
C6 C5 C8 C12 147.2(6) . . . . ?
C3 C2 C7 C6 -0.1(10) . . . . ?
C1 C2 C7 C6 -178.1(6) . . . . ?
C19 C18 C23 C22 2.4(11) . . . . ?
C10 C18 C23 C22 -178.3(6) . . . . ?
C2 C7 C6 C5 -1.0(10) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C8 C5 C6 C7 -173.5(6) . . . . ?
C17 N1 C16 C15 1.5(11) . . . . ?
Zn1 N1 C16 C15 -170.9(6) 3_564 . . . ?
C18 C23 C22 C21 -1.5(11) . . . . ?
C20 C21 C22 C23 -0.2(12) . . . . ?
C24 C21 C22 C23 -179.1(7) . . . . ?
C17 C13 C14 C15 -1.8(10) . . . . ?
C11 C13 C14 C15 178.5(7) . . . . ?
C23 C18 C19 C20 -1.7(12) . . . . ?
C10 C18 C19 C20 179.1(7) . . . . ?
N1 C16 C15 C14 -2.7(12) . . . . ?
C13 C14 C15 C16 2.8(12) . . . . ?
C22 C21 C20 C19 0.8(13) . . . . ?
C24 C21 C20 C19 179.8(8) . . . . ?
C18 C19 C20 C21 0.1(14) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.250 0.000 0.820 326.3 8.3
2 0.750 0.000 0.320 326.3 8.3
3 0.500 0.250 0.976 326.3 11.2
4 1.000 0.250 0.476 326.3 11.2
5 0.250 0.500 0.691 326.3 8.3
6 0.750 0.500 0.191 326.3 8.3
7 0.500 0.750 0.476 326.3 11.2
8 1.000 0.750 0.976 326.3 11.2
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.130

_shelxl_version_number           2013-4

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1912737'
loop_
_audit_author_name
_audit_author_address
'Guo-Ping Yong'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2019-04-29 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H30 Co2 N4 O9'
_chemical_formula_weight         924.62

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'
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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   7.8353(2)
_cell_length_b                   29.6326(9)
_cell_length_c                   24.7561(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.232(3)
_cell_angle_gamma                90
_cell_volume                     5746.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5113
_cell_measurement_theta_min      3.8470
_cell_measurement_theta_max      71.0490

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    4.912
_shelx_estimated_absorpt_T_min   0.425
_shelx_estimated_absorpt_T_max   0.546
_exptl_absorpt_correction_T_min  0.94892
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            23829
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.477
_diffrn_reflns_theta_max         71.405
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10897
_reflns_number_gt                7444
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'CrysAlisPro (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0847P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10897
_refine_ls_number_parameters     569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.85392(6) 0.85567(2) 0.81920(2) 0.03945(15) Uani 1 1 d . . . . .
Co2 Co 1.20263(6) 0.92027(2) 0.81849(2) 0.04138(16) Uani 1 1 d . . . . .
O8 O 0.0228(3) 0.41525(8) 0.63100(11) 0.0454(6) Uani 1 1 d . . . . .
O1 O 1.0703(3) 0.86907(8) 0.77809(11) 0.0464(6) Uani 1 1 d . . . . .
O7 O 0.2796(3) 0.41365(9) 0.66578(11) 0.0499(6) Uani 1 1 d . . . . .
O4 O 0.3410(3) 0.55189(9) 0.38697(11) 0.0502(6) Uani 1 1 d . . . . .
O3 O 0.3280(3) 0.62424(9) 0.37182(12) 0.0524(6) Uani 1 1 d . . . . .
O5 O 0.6912(3) 0.81435(9) 0.78254(11) 0.0550(7) Uani 1 1 d . . . . .
O9 O 1.4199(3) 0.92760(10) 0.77216(13) 0.0636(8) Uani 1 1 d . . . . .
H9A H 1.4175 0.9090 0.7449 0.095 Uiso 1 1 d R U . . .
H9B H 1.5103 0.9191 0.7906 0.095 Uiso 1 1 d R U . . .
N3 N 0.2283(4) 0.71204(10) 0.55087(12) 0.0446(7) Uani 1 1 d . . . . .
N1 N 0.7997(4) 0.59190(10) 0.62978(12) 0.0449(7) Uani 1 1 d . . . . .
C34 C 0.1440(4) 0.63607(10) 0.52918(13) 0.0345(7) Uani 1 1 d . . . . .
H34 H 0.0873 0.6164 0.5057 0.041 Uiso 1 1 calc R U . . .
O6 O 0.6947(4) 0.86502(10) 0.71782(13) 0.0650(8) Uani 1 1 d . . . . .
N4 N -0.0879(4) 0.68577(10) 0.38508(12) 0.0489(7) Uani 1 1 d . . . . .
N2 N 0.9025(3) 0.47756(10) 0.71768(13) 0.0440(7) Uani 1 1 d . . . . .
O2 O 1.1903(5) 0.88103(11) 0.69959(15) 0.0890(11) Uani 1 1 d . . . . .
C33 C 0.2281(4) 0.61984(11) 0.57448(13) 0.0365(7) Uani 1 1 d . . . . .
C35 C 0.1444(4) 0.68161(11) 0.51884(13) 0.0381(7) Uani 1 1 d . . . . .
C10 C 0.7645(4) 0.62778(11) 0.59730(14) 0.0384(7) Uani 1 1 d . . . . .
C13 C 0.6740(4) 0.61843(11) 0.54489(15) 0.0399(7) Uani 1 1 d . . . . .
C9 C 0.8121(4) 0.67088(11) 0.61370(15) 0.0436(8) Uani 1 1 d . . . . .
H9 H 0.7835 0.6955 0.5920 0.052 Uiso 1 1 calc R U . . .
C16 C 0.4896(4) 0.60053(12) 0.44938(15) 0.0424(8) Uani 1 1 d . . . . .
C31 C 0.3099(4) 0.69668(11) 0.59626(14) 0.0390(7) Uani 1 1 d . . . . .
C8 C 0.9012(4) 0.67774(11) 0.66164(14) 0.0406(7) Uani 1 1 d . . . . .
C11 C 0.9398(4) 0.64101(11) 0.69309(14) 0.0415(7) Uani 1 1 d . . . . .
H11 H 1.0004 0.6445 0.7255 0.050 Uiso 1 1 calc R U . . .
C36 C 0.2219(4) 0.57170(11) 0.58771(14) 0.0373(7) Uani 1 1 d . . . . .
C42 C 0.1651(4) 0.43447(12) 0.63946(14) 0.0396(7) Uani 1 1 d . . . . .
C23 C 0.8661(4) 0.51648(11) 0.69334(14) 0.0408(7) Uani 1 1 d . . . . .
H23 H 0.7905 0.5157 0.6639 0.049 Uiso 1 1 calc R U . . .
C41 C 0.0961(4) 0.54327(12) 0.56461(15) 0.0435(8) Uani 1 1 d . . . . .
H41 H 0.0226 0.5545 0.5378 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1919(4) 0.48065(11) 0.61909(14) 0.0378(7) Uani 1 1 d . . . . .
C28 C 0.3983(4) 0.72997(11) 0.63206(14) 0.0387(7) Uani 1 1 d . . . . .
C5 C 0.9562(4) 0.72375(12) 0.67958(15) 0.0421(8) Uani 1 1 d . . . . .
C12 C 0.8882(4) 0.59878(11) 0.67629(14) 0.0396(7) Uani 1 1 d . . . . .
C32 C 0.3102(4) 0.65096(12) 0.60875(14) 0.0396(7) Uani 1 1 d . . . . .
H32 H 0.3653 0.6410 0.6402 0.048 Uiso 1 1 calc R U . . .
C24 C 0.3821(4) 0.59128(13) 0.40044(16) 0.0446(8) Uani 1 1 d . . . . .
C25 C 0.5621(4) 0.79379(12) 0.69943(15) 0.0444(8) Uani 1 1 d . . . . .
C40 C 0.0806(4) 0.49922(12) 0.58116(14) 0.0428(8) Uani 1 1 d . . . . .
H40 H -0.0068 0.4815 0.5665 0.051 Uiso 1 1 calc R U . . .
C18 C 0.6365(4) 0.57456(12) 0.52958(16) 0.0462(8) Uani 1 1 d . . . . .
H18 H 0.6730 0.5506 0.5512 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5442(4) 0.56606(12) 0.48196(16) 0.0483(9) Uani 1 1 d . . . . .
H17 H 0.5195 0.5364 0.4722 0.058 Uiso 1 1 calc R U . . .
C47 C 0.0031(4) 0.67211(11) 0.42776(13) 0.0404(7) Uani 1 1 d . . . . .
H47 H 0.0401 0.6423 0.4285 0.049 Uiso 1 1 calc R U . . .
C37 C 0.3361(4) 0.55188(12) 0.62485(15) 0.0446(8) Uani 1 1 d . . . . .
H37 H 0.4238 0.5694 0.6398 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0468(5) 0.69940(12) 0.47135(14) 0.0451(8) Uani 1 1 d . . . . .
C19 C 0.9314(4) 0.55800(12) 0.70832(15) 0.0453(8) Uani 1 1 d . . . . .
C14 C 0.6217(5) 0.65332(12) 0.50993(16) 0.0479(8) Uani 1 1 d . . . . .
H14 H 0.6492 0.6830 0.5188 0.057 Uiso 1 1 calc R U . . .
C4 C 0.9622(5) 0.75928(12) 0.64345(16) 0.0508(9) Uani 1 1 d . . . . .
H4 H 0.9292 0.7545 0.6076 0.061 Uiso 1 1 calc R U . . .
C38 C 0.3232(4) 0.50749(12) 0.64003(15) 0.0441(8) Uani 1 1 d . . . . .
H38 H 0.4024 0.4953 0.6644 0.053 Uiso 1 1 calc R U . . .
C29 C 0.4437(6) 0.72024(13) 0.68491(16) 0.0569(10) Uani 1 1 d . . . . .
H29 H 0.4193 0.6918 0.6987 0.068 Uiso 1 1 calc R U . . .
C15 C 0.5316(4) 0.64476(12) 0.46336(16) 0.0473(8) Uani 1 1 d . . . . .
H15 H 0.4981 0.6685 0.4409 0.057 Uiso 1 1 calc R U . . .
C48 C 0.6551(4) 0.82706(13) 0.73458(16) 0.0480(9) Uani 1 1 d . . . . .
C2 C 1.0589(4) 0.80984(12) 0.71252(15) 0.0450(8) Uani 1 1 d . . . . .
C30 C 0.5242(5) 0.75153(13) 0.71778(16) 0.0558(10) Uani 1 1 d . . . . .
H30 H 0.5533 0.7437 0.7532 0.067 Uiso 1 1 calc R U . . .
C1 C 1.1099(5) 0.85616(13) 0.72953(17) 0.0520(9) Uani 1 1 d . . . . .
C6 C 1.0054(5) 0.73223(13) 0.73260(17) 0.0541(9) Uani 1 1 d . . . . .
H6 H 1.0058 0.7088 0.7577 0.065 Uiso 1 1 calc R U . . .
C7 C 1.0543(5) 0.77525(13) 0.74885(17) 0.0562(10) Uani 1 1 d . . . . .
H7 H 1.0842 0.7806 0.7848 0.067 Uiso 1 1 calc R U . . .
C3 C 1.0156(5) 0.80121(13) 0.65939(16) 0.0534(9) Uani 1 1 d . . . . .
H0AA H 1.0227 0.8242 0.6340 0.064 Uiso 1 1 calc R U . . .
C22 C 1.0112(6) 0.47799(15) 0.75949(19) 0.0693(13) Uani 1 1 d . . . . .
H22 H 1.0411 0.4510 0.7764 0.083 Uiso 1 1 calc R U . . .
C26 C 0.5186(7) 0.80398(14) 0.64690(19) 0.0731(13) Uani 1 1 d . . . . .
H26 H 0.5440 0.8324 0.6332 0.088 Uiso 1 1 calc R U . . .
C27 C 0.4370(7) 0.77235(15) 0.61390(18) 0.0758(14) Uani 1 1 d . . . . .
H27 H 0.4079 0.7802 0.5785 0.091 Uiso 1 1 calc R U . . .
C46 C -0.1421(7) 0.72829(15) 0.3840(2) 0.0816(16) Uani 1 1 d . . . . .
H46 H -0.2036 0.7384 0.3539 0.098 Uiso 1 1 calc R U . . .
C20 C 1.0442(7) 0.55784(15) 0.7524(2) 0.0815(16) Uani 1 1 d . . . . .
H20 H 1.0946 0.5846 0.7642 0.098 Uiso 1 1 calc R U . . .
C44 C -0.0139(8) 0.74307(15) 0.4699(2) 0.0929(19) Uani 1 1 d . . . . .
H44 H 0.0100 0.7626 0.4985 0.111 Uiso 1 1 calc R U . . .
C21 C 1.0808(8) 0.51831(17) 0.7784(2) 0.100(2) Uani 1 1 d . . . . .
H21 H 1.1525 0.5183 0.8088 0.120 Uiso 1 1 calc R U . . .
C45 C -0.1105(10) 0.75790(17) 0.4259(2) 0.112(3) Uani 1 1 d . . . . .
H45 H -0.1530 0.7872 0.4247 0.135 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 O5 1.975(2) . ?
Co1 O1 2.035(3) . ?
Co1 O7 2.050(3) 2_656 ?
Co1 N4 2.084(3) 4_676 ?
Co1 O8 2.349(2) 2_656 ?
Co2 N2 2.081(3) 2_756 ?
Co2 O1 2.082(2) . ?
Co2 O9 2.084(3) . ?
Co2 O3 2.096(3) 4_676 ?
Co2 O4 2.157(3) 4_676 ?
Co2 O8 2.191(2) 2_656 ?
Co2 C24 2.467(4) 4_676 ?
O8 C42 1.266(4) . ?
O8 Co2 2.191(2) 2_646 ?
O8 Co1 2.349(2) 2_646 ?
O1 C1 1.306(5) . ?
O7 C42 1.259(4) . ?
O7 Co1 2.050(3) 2_646 ?
O4 C24 1.254(4) . ?
O4 Co2 2.157(3) 4_475 ?
O3 C24 1.274(4) . ?
O3 Co2 2.096(3) 4_475 ?
O5 C48 1.272(5) . ?
O9 H9A 0.8714 . ?
O9 H9B 0.8711 . ?
N3 C31 1.359(4) . ?
N3 C35 1.361(4) . ?
N1 C12 1.347(4) . ?
N1 C10 1.358(4) . ?
C34 C35 1.373(4) . ?
C34 C33 1.375(4) . ?
C34 H34 0.9300 . ?
O6 C48 1.241(5) . ?
N4 C47 1.326(4) . ?
N4 C46 1.330(5) . ?
N4 Co1 2.084(3) 4_475 ?
N2 C22 1.326(5) . ?
N2 C23 1.330(4) . ?
N2 Co2 2.081(3) 2_746 ?
O2 C1 1.228(5) . ?
C33 C32 1.400(4) . ?
C33 C36 1.465(4) . ?
C35 C43 1.486(5) . ?
C10 C9 1.389(4) . ?
C10 C13 1.491(5) . ?
C13 C18 1.384(4) . ?
C13 C14 1.404(5) . ?
C9 C8 1.379(5) . ?
C9 H9 0.9300 . ?
C16 C17 1.365(5) . ?
C16 C15 1.393(5) . ?
C16 C24 1.486(5) . ?
C31 C32 1.390(5) . ?
C31 C28 1.487(4) . ?
C8 C11 1.368(5) . ?
C8 C5 1.495(4) . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C36 C37 1.398(5) . ?
C36 C41 1.409(4) . ?
C42 C39 1.475(4) . ?
C23 C19 1.380(4) . ?
C23 H23 0.9300 . ?
C41 C40 1.374(5) . ?
C41 H41 0.9300 . ?
C39 C40 1.382(5) . ?
C39 C38 1.391(5) . ?
C28 C27 1.370(5) . ?
C28 C29 1.379(5) . ?
C5 C6 1.383(5) . ?
C5 C4 1.383(5) . ?
C12 C19 1.481(5) . ?
C32 H32 0.9300 . ?
C24 Co2 2.467(4) 4_475 ?
C25 C30 1.367(5) . ?
C25 C26 1.371(6) . ?
C25 C48 1.494(5) . ?
C40 H40 0.9300 . ?
C18 C17 1.392(5) . ?
C18 H18 0.9300 . ?
C17 H17 0.9300 . ?
C47 C43 1.385(5) . ?
C47 H47 0.9300 . ?
C37 C38 1.372(5) . ?
C37 H37 0.9300 . ?
C43 C44 1.379(5) . ?
C19 C20 1.390(5) . ?
C14 C15 1.362(5) . ?
C14 H14 0.9300 . ?
C4 C3 1.367(5) . ?
C4 H4 0.9300 . ?
C38 H38 0.9300 . ?
C29 C30 1.378(5) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C2 C7 1.365(5) . ?
C2 C3 1.375(5) . ?
C2 C1 1.488(5) . ?
C30 H30 0.9300 . ?
C6 C7 1.388(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C3 H0AA 0.9300 . ?
C22 C21 1.390(6) . ?
C22 H22 0.9300 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C46 C45 1.376(7) . ?
C46 H46 0.9300 . ?
C20 C21 1.363(6) . ?
C20 H20 0.9300 . ?
C44 C45 1.384(6) . ?
C44 H44 0.9300 . ?
C21 H21 0.9300 . ?
C45 H45 0.9300 . ?

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 O1 115.33(11) . . ?
O5 Co1 O7 106.03(10) . 2_656 ?
O1 Co1 O7 111.16(10) . 2_656 ?
O5 Co1 N4 97.03(12) . 4_676 ?
O1 Co1 N4 109.63(12) . 4_676 ?
O7 Co1 N4 117.11(12) 2_656 4_676 ?
O5 Co1 O8 164.03(10) . 2_656 ?
O1 Co1 O8 77.18(9) . 2_656 ?
O7 Co1 O8 58.71(8) 2_656 2_656 ?
N4 Co1 O8 87.23(10) 4_676 2_656 ?
N2 Co2 O1 101.49(11) 2_756 . ?
N2 Co2 O9 89.93(12) 2_756 . ?
O1 Co2 O9 102.47(11) . . ?
N2 Co2 O3 163.82(12) 2_756 4_676 ?
O1 Co2 O3 93.77(10) . 4_676 ?
O9 Co2 O3 92.00(11) . 4_676 ?
N2 Co2 O4 102.36(11) 2_756 4_676 ?
O1 Co2 O4 153.29(10) . 4_676 ?
O9 Co2 O4 89.42(11) . 4_676 ?
O3 Co2 O4 61.62(10) 4_676 4_676 ?
N2 Co2 O8 89.10(10) 2_756 2_656 ?
O1 Co2 O8 79.94(10) . 2_656 ?
O9 Co2 O8 177.54(11) . 2_656 ?
O3 Co2 O8 88.31(10) 4_676 2_656 ?
O4 Co2 O8 88.58(10) 4_676 2_656 ?
N2 Co2 C24 132.88(12) 2_756 4_676 ?
O1 Co2 C24 124.28(11) . 4_676 ?
O9 Co2 C24 90.52(12) . 4_676 ?
O3 Co2 C24 31.08(11) 4_676 4_676 ?
O4 Co2 C24 30.53(10) 4_676 4_676 ?
O8 Co2 C24 88.49(10) 2_656 4_676 ?
C42 O8 Co2 126.4(2) . 2_646 ?
C42 O8 Co1 84.28(19) . 2_646 ?
Co2 O8 Co1 94.53(10) 2_646 2_646 ?
C1 O1 Co1 128.4(2) . . ?
C1 O1 Co2 122.0(2) . . ?
Co1 O1 Co2 108.29(11) . . ?
C42 O7 Co1 98.3(2) . 2_646 ?
C24 O4 Co2 88.6(2) . 4_475 ?
C24 O3 Co2 90.8(2) . 4_475 ?
C48 O5 Co1 112.0(2) . . ?
Co2 O9 H9A 110.9 . . ?
Co2 O9 H9B 110.2 . . ?
H9A O9 H9B 103.2 . . ?
C31 N3 C35 118.2(3) . . ?
C12 N1 C10 118.8(3) . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C47 N4 C46 118.1(3) . . ?
C47 N4 Co1 123.3(2) . 4_475 ?
C46 N4 Co1 118.6(3) . 4_475 ?
C22 N2 C23 118.3(3) . . ?
C22 N2 Co2 125.8(3) . 2_746 ?
C23 N2 Co2 115.7(2) . 2_746 ?
C34 C33 C32 118.0(3) . . ?
C34 C33 C36 120.4(3) . . ?
C32 C33 C36 121.5(3) . . ?
N3 C35 C34 123.1(3) . . ?
N3 C35 C43 117.4(3) . . ?
C34 C35 C43 119.5(3) . . ?
N1 C10 C9 119.8(3) . . ?
N1 C10 C13 117.2(3) . . ?
C9 C10 C13 123.0(3) . . ?
C18 C13 C14 117.7(3) . . ?
C18 C13 C10 120.5(3) . . ?
C14 C13 C10 121.8(3) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 C24 120.6(3) . . ?
C15 C16 C24 120.2(3) . . ?
N3 C31 C32 120.6(3) . . ?
N3 C31 C28 118.4(3) . . ?
C32 C31 C28 121.1(3) . . ?
C11 C8 C9 118.3(3) . . ?
C11 C8 C5 119.8(3) . . ?
C9 C8 C5 121.9(3) . . ?
C8 C11 C12 119.4(3) . . ?
C8 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C37 C36 C41 116.6(3) . . ?
C37 C36 C33 122.2(3) . . ?
C41 C36 C33 121.2(3) . . ?
O7 C42 O8 118.7(3) . . ?
O7 C42 C39 121.8(3) . . ?
O8 C42 C39 119.5(3) . . ?
N2 C23 C19 125.2(3) . . ?
N2 C23 H23 117.4 . . ?
C19 C23 H23 117.4 . . ?
C40 C41 C36 120.8(3) . . ?
C40 C41 H41 119.6 . . ?
C36 C41 H41 119.6 . . ?
C40 C39 C38 118.4(3) . . ?
C40 C39 C42 120.6(3) . . ?
C38 C39 C42 120.8(3) . . ?
C27 C28 C29 116.6(3) . . ?
C27 C28 C31 121.1(3) . . ?
C29 C28 C31 122.3(3) . . ?
C6 C5 C4 117.6(3) . . ?
C6 C5 C8 121.4(3) . . ?
C4 C5 C8 121.0(3) . . ?
N1 C12 C11 122.6(3) . . ?
N1 C12 C19 116.2(3) . . ?
C11 C12 C19 121.2(3) . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
O4 C24 O3 119.0(3) . . ?
O4 C24 C16 121.7(3) . . ?
O3 C24 C16 119.2(3) . . ?
O4 C24 Co2 60.91(19) . 4_475 ?
O3 C24 Co2 58.14(18) . 4_475 ?
C16 C24 Co2 177.3(3) . 4_475 ?
C30 C25 C26 117.8(3) . . ?
C30 C25 C48 121.2(3) . . ?
C26 C25 C48 121.0(4) . . ?
C41 C40 C39 121.5(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
N4 C47 C43 124.2(3) . . ?
N4 C47 H47 117.9 . . ?
C43 C47 H47 117.9 . . ?
C38 C37 C36 122.2(3) . . ?
C38 C37 H37 118.9 . . ?
C36 C37 H37 118.9 . . ?
C44 C43 C47 116.6(3) . . ?
C44 C43 C35 121.7(3) . . ?
C47 C43 C35 121.6(3) . . ?
C23 C19 C20 115.7(3) . . ?
C23 C19 C12 120.3(3) . . ?
C20 C19 C12 123.9(3) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C30 C29 C28 121.7(4) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
O6 C48 O5 121.9(3) . . ?
O6 C48 C25 121.7(4) . . ?
O5 C48 C25 116.4(3) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1 121.1(3) . . ?
C3 C2 C1 120.1(4) . . ?
C25 C30 C29 121.3(4) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
O2 C1 O1 121.0(3) . . ?
O2 C1 C2 121.4(4) . . ?
O1 C1 C2 117.6(4) . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 120.6(4) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H0AA 119.6 . . ?
C2 C3 H0AA 119.6 . . ?
N2 C22 C21 120.7(4) . . ?
N2 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
N4 C46 C45 122.5(4) . . ?
N4 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C21 C20 C19 119.8(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C46 C45 C44 118.5(4) . . ?
C46 C45 H45 120.8 . . ?
C44 C45 H45 120.8 . . ?

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
C35 C34 C33 C32 0.6(5) . . . . ?
C35 C34 C33 C36 176.9(3) . . . . ?
C31 N3 C35 C34 -2.5(5) . . . . ?
C31 N3 C35 C43 176.2(3) . . . . ?
C33 C34 C35 N3 1.6(5) . . . . ?
C33 C34 C35 C43 -177.1(3) . . . . ?
C12 N1 C10 C9 -3.3(5) . . . . ?
C12 N1 C10 C13 177.0(3) . . . . ?
N1 C10 C13 C18 -3.1(5) . . . . ?
C9 C10 C13 C18 177.1(3) . . . . ?
N1 C10 C13 C14 175.8(3) . . . . ?
C9 C10 C13 C14 -3.9(5) . . . . ?
N1 C10 C9 C8 2.7(5) . . . . ?
C13 C10 C9 C8 -177.6(3) . . . . ?
C35 N3 C31 C32 1.3(5) . . . . ?
C35 N3 C31 C28 -178.6(3) . . . . ?
C10 C9 C8 C11 -0.8(5) . . . . ?
C10 C9 C8 C5 178.9(3) . . . . ?
C9 C8 C11 C12 -0.4(5) . . . . ?
C5 C8 C11 C12 179.8(3) . . . . ?
C34 C33 C36 C37 164.1(3) . . . . ?
C32 C33 C36 C37 -19.7(5) . . . . ?
C34 C33 C36 C41 -17.9(5) . . . . ?
C32 C33 C36 C41 158.3(3) . . . . ?
Co1 O7 C42 O8 -0.9(4) 2_646 . . . ?
Co1 O7 C42 C39 178.2(3) 2_646 . . . ?
Co2 O8 C42 O7 92.2(4) 2_646 . . . ?
Co1 O8 C42 O7 0.8(3) 2_646 . . . ?
Co2 O8 C42 C39 -86.9(4) 2_646 . . . ?
Co1 O8 C42 C39 -178.3(3) 2_646 . . . ?
C22 N2 C23 C19 -0.6(6) . . . . ?
Co2 N2 C23 C19 -175.4(3) 2_746 . . . ?
C37 C36 C41 C40 4.6(5) . . . . ?
C33 C36 C41 C40 -173.5(3) . . . . ?
O7 C42 C39 C40 166.3(3) . . . . ?
O8 C42 C39 C40 -14.6(5) . . . . ?
O7 C42 C39 C38 -17.7(5) . . . . ?
O8 C42 C39 C38 161.3(3) . . . . ?
N3 C31 C28 C27 -17.3(5) . . . . ?
C32 C31 C28 C27 162.9(4) . . . . ?
N3 C31 C28 C29 162.0(4) . . . . ?
C32 C31 C28 C29 -17.8(5) . . . . ?
C11 C8 C5 C6 -17.0(5) . . . . ?
C9 C8 C5 C6 163.3(4) . . . . ?
C11 C8 C5 C4 162.0(3) . . . . ?
C9 C8 C5 C4 -17.7(5) . . . . ?
C10 N1 C12 C11 2.1(5) . . . . ?
C10 N1 C12 C19 -176.5(3) . . . . ?
C8 C11 C12 N1 -0.2(5) . . . . ?
C8 C11 C12 C19 178.3(3) . . . . ?
N3 C31 C32 C33 0.8(5) . . . . ?
C28 C31 C32 C33 -179.3(3) . . . . ?
C34 C33 C32 C31 -1.7(5) . . . . ?
C36 C33 C32 C31 -178.0(3) . . . . ?
Co2 O4 C24 O3 1.0(3) 4_475 . . . ?
Co2 O4 C24 C16 179.9(3) 4_475 . . . ?
Co2 O3 C24 O4 -1.0(3) 4_475 . . . ?
Co2 O3 C24 C16 -179.9(3) 4_475 . . . ?
C17 C16 C24 O4 -1.3(5) . . . . ?
C15 C16 C24 O4 -179.5(3) . . . . ?
C17 C16 C24 O3 177.6(3) . . . . ?
C15 C16 C24 O3 -0.6(5) . . . . ?
C36 C41 C40 C39 -2.9(6) . . . . ?
C38 C39 C40 C41 -0.8(5) . . . . ?
C42 C39 C40 C41 175.2(3) . . . . ?
C14 C13 C18 C17 -2.3(5) . . . . ?
C10 C13 C18 C17 176.7(3) . . . . ?
C15 C16 C17 C18 2.0(5) . . . . ?
C24 C16 C17 C18 -176.2(3) . . . . ?
C13 C18 C17 C16 0.2(6) . . . . ?
C46 N4 C47 C43 -0.4(6) . . . . ?
Co1 N4 C47 C43 178.3(3) 4_475 . . . ?
C41 C36 C37 C38 -2.6(5) . . . . ?
C33 C36 C37 C38 175.4(3) . . . . ?
N4 C47 C43 C44 1.8(6) . . . . ?
N4 C47 C43 C35 178.0(3) . . . . ?
N3 C35 C43 C44 -24.7(6) . . . . ?
C34 C35 C43 C44 154.1(5) . . . . ?
N3 C35 C43 C47 159.3(3) . . . . ?
C34 C35 C43 C47 -21.9(5) . . . . ?
N2 C23 C19 C20 0.2(6) . . . . ?
N2 C23 C19 C12 176.8(3) . . . . ?
N1 C12 C19 C23 -7.1(5) . . . . ?
C11 C12 C19 C23 174.3(3) . . . . ?
N1 C12 C19 C20 169.3(4) . . . . ?
C11 C12 C19 C20 -9.3(6) . . . . ?
C18 C13 C14 C15 2.3(5) . . . . ?
C10 C13 C14 C15 -176.7(3) . . . . ?
C6 C5 C4 C3 0.3(6) . . . . ?
C8 C5 C4 C3 -178.7(3) . . . . ?
C36 C37 C38 C39 -1.0(6) . . . . ?
C40 C39 C38 C37 2.8(5) . . . . ?
C42 C39 C38 C37 -173.2(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C31 C28 C29 C30 -179.4(4) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C17 C16 C15 C14 -2.0(5) . . . . ?
C24 C16 C15 C14 176.2(3) . . . . ?
Co1 O5 C48 O6 -12.1(5) . . . . ?
Co1 O5 C48 C25 168.0(2) . . . . ?
C30 C25 C48 O6 177.8(4) . . . . ?
C26 C25 C48 O6 0.7(6) . . . . ?
C30 C25 C48 O5 -2.3(5) . . . . ?
C26 C25 C48 O5 -179.4(4) . . . . ?
C26 C25 C30 C29 -0.5(6) . . . . ?
C48 C25 C30 C29 -177.7(4) . . . . ?
C28 C29 C30 C25 0.3(7) . . . . ?
Co1 O1 C1 O2 143.8(4) . . . . ?
Co2 O1 C1 O2 -21.4(6) . . . . ?
Co1 O1 C1 C2 -38.0(5) . . . . ?
Co2 O1 C1 C2 156.8(2) . . . . ?
C7 C2 C1 O2 145.2(5) . . . . ?
C3 C2 C1 O2 -34.7(6) . . . . ?
C7 C2 C1 O1 -33.0(5) . . . . ?
C3 C2 C1 O1 147.1(4) . . . . ?
C4 C5 C6 C7 1.7(6) . . . . ?
C8 C5 C6 C7 -179.2(3) . . . . ?
C3 C2 C7 C6 -0.5(6) . . . . ?
C1 C2 C7 C6 179.6(4) . . . . ?
C5 C6 C7 C2 -1.7(6) . . . . ?
C5 C4 C3 C2 -2.5(6) . . . . ?
C7 C2 C3 C4 2.6(6) . . . . ?
C1 C2 C3 C4 -177.5(4) . . . . ?
C23 N2 C22 C21 2.0(7) . . . . ?
Co2 N2 C22 C21 176.3(5) 2_746 . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
C48 C25 C26 C27 177.9(4) . . . . ?
C29 C28 C27 C26 0.3(7) . . . . ?
C31 C28 C27 C26 179.6(5) . . . . ?
C25 C26 C27 C28 -0.6(9) . . . . ?
C47 N4 C46 C45 -1.6(9) . . . . ?
Co1 N4 C46 C45 179.6(6) 4_475 . . . ?
C23 C19 C20 C21 -1.2(8) . . . . ?
C12 C19 C20 C21 -177.7(5) . . . . ?
C47 C43 C44 C45 -1.2(9) . . . . ?
C35 C43 C44 C45 -177.3(6) . . . . ?
C19 C20 C21 C22 2.7(10) . . . . ?
N2 C22 C21 C20 -3.1(10) . . . . ?
N4 C46 C45 C44 2.1(11) . . . . ?
C43 C44 C45 C46 -0.7(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O6 0.87 2.63 3.164(4) 120.4 1_655
O9 H9A O2 0.87 2.24 2.869(5) 128.7 .
O9 H9B O7 0.87 1.96 2.814(4) 168.0 2_756

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.051 0.000 0.500 1178.6 96.4
2 -0.112 0.500 0.000 1178.5 98.1
_platon_squeeze_details          
;
;

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.087

_shelxl_version_number           2013-4

