# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1889143'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2019-08-11 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H24 Br2 Co2 N6 O8'
_chemical_formula_weight         922.27

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 2yc'

_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+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   32.816(12)
_cell_length_b                   9.466(5)
_cell_length_c                   33.049(13)
_cell_angle_alpha                90
_cell_angle_beta                 118.73(3)
_cell_angle_gamma                90
_cell_volume                     9002(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             3664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    2.560
_shelx_estimated_absorpt_T_min   0.615
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_process_details   'SADABS:Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            254943
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.831
_diffrn_reflns_theta_max         27.663
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10462
_reflns_number_gt                7935
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0385P)²+10.1237P] 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_number_reflns         10462
_refine_ls_number_parameters     494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.002
_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
Br1A Br 0.19438(19) 0.5767(18) 0.4443(4) 0.139(2) Uani 0.334(13) 1 d . . P A 1
Br1B Br 0.19206(6) 0.61957(15) 0.43454(6) 0.0643(6) Uani 0.666(13) 1 d . . P A
2
Br2 Br 0.20271(12) 0.8448(3) 0.33844(10) 0.0574(4) Uani 0.76(2) 1 d . . P B 1
C1 C 0.07108(9) 0.3006(3) 0.29554(10) 0.0488(6) Uani 1 1 d . . . . .
C2 C 0.11986(8) 0.3519(3) 0.32395(9) 0.0434(6) Uani 1 1 d . . . . .
C3 C 0.15443(8) 0.3013(3) 0.31497(8) 0.0369(5) Uani 1 1 d . . . . .
H3 H 0.1466 0.2431 0.2896 0.044 Uiso 1 1 calc R U . . .
C4 C 0.20043(7) 0.3370(2) 0.34350(8) 0.0337(5) Uani 1 1 d . . . . .
C5 C 0.21150(8) 0.4303(3) 0.37960(9) 0.0468(6) Uani 1 1 d . . . . .
H5 H 0.2422 0.4568 0.3986 0.056 Uiso 1 1 calc R U . . .
C6 C 0.17655(9) 0.4836(3) 0.38700(9) 0.0534(7) Uani 1 1 d . . . . .
C7 C 0.13102(9) 0.4435(3) 0.36019(10) 0.0539(7) Uani 1 1 d . . . . .
H7 H 0.1081 0.4778 0.3664 0.065 Uiso 1 1 calc R U . . .
C8 C 0.23758(7) 0.2753(2) 0.33453(7) 0.0282(4) Uani 1 1 d . . . . .
C9 C 0.19879(7) 0.5214(2) 0.20490(7) 0.0257(4) Uani 1 1 d . . . . .
C10 C 0.19116(7) 0.6674(2) 0.21837(7) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.18038(7) 0.7821(2) 0.18873(7) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.1752 0.7692 0.1587 0.033 Uiso 1 1 calc R U . . .
C12 C 0.17742(7) 0.9166(2) 0.20431(7) 0.0276(4) Uani 1 1 d . . . . .
C13 C 0.18340(8) 0.9355(2) 0.24848(8) 0.0322(5) Uani 1 1 d . . . . .
H13 H 0.1813 1.0251 0.2589 0.039 Uiso 1 1 calc R U . . .
C14 C 0.19243(8) 0.8197(2) 0.27665(8) 0.0339(5) Uani 1 1 d . . . . .
C15 C 0.19683(8) 0.6867(2) 0.26223(8) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.2036 0.6099 0.2820 0.039 Uiso 1 1 calc R U . . .
C16 C 0.16944(7) 1.0440(2) 0.17494(7) 0.0298(5) Uani 1 1 d . . . . .
C33 C -0.04163(8) -0.2853(3) 0.12392(8) 0.0367(5) Uani 1 1 d . . . . .
C34 C -0.00533(8) -0.3808(3) 0.14230(8) 0.0361(5) Uani 1 1 d . . . . .
H34 H 0.0166 -0.3774 0.1734 0.043 Uiso 1 1 calc R U . . .
C35 C -0.00224(7) -0.4813(2) 0.11369(7) 0.0340(5) Uani 1 1 d . . . . .
C36 C -0.03584(8) -0.4927(3) 0.06809(8) 0.0371(5) Uani 1 1 d . . . . .
H36 H -0.0341 -0.5632 0.0494 0.045 Uiso 1 1 calc R U . . .
C37 C -0.07181(8) -0.3976(2) 0.05097(7) 0.0337(5) Uani 1 1 d . . . . .
C38 C -0.07494(8) -0.2926(3) 0.07802(8) 0.0363(5) Uani 1 1 d . . . . .
H38 H -0.0991 -0.2274 0.0656 0.044 Uiso 1 1 calc R U . . .
C39 C 0.03563(10) -0.0805(3) 0.18919(12) 0.0619(8) Uani 1 1 d . . . . .
H39A H 0.0535 -0.1524 0.2110 0.093 Uiso 1 1 calc R U . . .
H39B H 0.0486 0.0106 0.2014 0.093 Uiso 1 1 calc R U . . .
H39C H 0.0363 -0.0959 0.1608 0.093 Uiso 1 1 calc R U . . .
C40 C -0.01325(8) -0.0861(3) 0.18038(8) 0.0391(5) Uani 1 1 d . . . . .
C41 C -0.07671(9) -0.0403(3) 0.18234(11) 0.0616(8) Uani 1 1 d . . . . .
H41 H -0.0977 0.0017 0.1900 0.074 Uiso 1 1 calc R U . . .
C42 C -0.08615(9) -0.1489(3) 0.15350(10) 0.0587(8) Uani 1 1 d . . . . .
H42 H -0.1145 -0.1951 0.1373 0.070 Uiso 1 1 calc R U . . .
C43 C 0.07190(11) -0.4545(3) 0.08769(13) 0.0737(11) Uani 1 1 d . . . . .
H43A H 0.0514 -0.4790 0.0561 0.111 Uiso 1 1 calc R U . . .
H43B H 0.1030 -0.4449 0.0924 0.111 Uiso 1 1 calc R U . . .
H43C H 0.0621 -0.3667 0.0948 0.111 Uiso 1 1 calc R U . . .
C44 C 0.07070(8) -0.5673(2) 0.11835(8) 0.0366(5) Uani 1 1 d . . . . .
C45 C 0.04815(10) -0.6784(3) 0.16252(10) 0.0599(8) Uani 1 1 d . . . . .
H45 H 0.0319 -0.7050 0.1779 0.072 Uiso 1 1 calc R U . . .
C46 C 0.08728(10) -0.7357(3) 0.16684(10) 0.0558(8) Uani 1 1 d . . . . .
H46 H 0.1029 -0.8110 0.1862 0.067 Uiso 1 1 calc R U . . .
C47 C -0.07516(13) -0.2055(3) -0.02353(10) 0.0747(11) Uani 1 1 d . . . . .
H47A H -0.0804 -0.1700 -0.0529 0.112 Uiso 1 1 calc R U . . .
H47B H -0.0439 -0.2401 -0.0065 0.112 Uiso 1 1 calc R U . . .
H47C H -0.0798 -0.1309 -0.0065 0.112 Uiso 1 1 calc R U . . .
C48 C -0.10819(8) -0.3220(2) -0.03084(7) 0.0352(5) Uani 1 1 d . . . . .
C49 C -0.16332(9) -0.4754(3) -0.06159(8) 0.0524(7) Uani 1 1 d . . . . .
H49 H -0.1891 -0.5239 -0.0836 0.063 Uiso 1 1 calc R U . . .
C50 C -0.14068(10) -0.5050(3) -0.01621(9) 0.0567(8) Uani 1 1 d . . . . .
H50 H -0.1471 -0.5774 -0.0011 0.068 Uiso 1 1 calc R U . . .
Co1 Co 0.0000 0.15064(5) 0.2500 0.03423(11) Uani 1 2 d S T P . .
Co2 Co 0.2500 0.2500 0.2500 0.02250(9) Uani 1 2 d S . P . .
Co3 Co 0.33590(2) 0.20815(3) 0.36269(2) 0.02556(7) Uani 1 1 d . . . . .
N1 N -0.03099(7) 0.0004(2) 0.19919(7) 0.0450(5) Uani 1 1 d . . . . .
N2 N -0.04580(7) -0.1792(2) 0.15241(7) 0.0416(5) Uani 1 1 d . . . . .
N3 N 0.03704(6) -0.5728(2) 0.13085(6) 0.0359(4) Uani 1 1 d . . . . .
N4 N 0.10119(6) -0.66846(19) 0.13901(6) 0.0352(4) Uani 1 1 d . . . . .
N5 N -0.10592(6) -0.4055(2) 0.00326(6) 0.0355(4) Uani 1 1 d . . . . .
N6 N -0.14247(6) -0.3621(2) -0.07067(6) 0.0347(4) Uani 1 1 d . . . . .
O1 O 0.04194(7) 0.3228(3) 0.30853(8) 0.0735(7) Uani 1 1 d . . . . .
O2 O 0.06152(6) 0.22742(19) 0.26024(6) 0.0468(4) Uani 1 1 d . . . . .
O3 O 0.22488(5) 0.22240(15) 0.29596(5) 0.0323(3) Uani 1 1 d . . . . .
O4 O 0.27842(5) 0.28198(18) 0.36695(5) 0.0407(4) Uani 1 1 d . . . . .
O5 O 0.21817(5) 0.43798(15) 0.23781(5) 0.0353(4) Uani 1 1 d . . . . .
O6 O 0.18537(5) 0.49514(15) 0.16338(5) 0.0342(3) Uani 1 1 d . . . . .
O7 O 0.14618(6) 1.03828(16) 0.13230(5) 0.0415(4) Uani 1 1 d . . . . .
O8 O 0.18611(5) 1.16169(14) 0.19509(5) 0.0294(3) Uani 1 1 d . . . . .
Br2A Br 0.1930(8) 0.8423(10) 0.3319(6) 0.0679(19) Uani 0.24(2) 1 d . . P B 2


_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
Br1A C6 1.909(5) . ?
Br1B C6 1.902(3) . ?
Br2 C14 1.918(3) . ?
C1 O1 1.240(3) . ?
C1 O2 1.260(3) . ?
C1 C2 1.495(3) . ?
C2 C7 1.378(4) . ?
C2 C3 1.388(3) . ?
C3 C4 1.383(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 C8 1.504(3) . ?
C5 C6 1.378(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9300 . ?
C8 O3 1.241(3) . ?
C8 O4 1.252(3) . ?
C9 O5 1.243(2) . ?
C9 O6 1.248(3) . ?
C9 C10 1.510(3) . ?
C10 C15 1.382(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C12 C16 1.490(3) . ?
C13 C14 1.375(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.379(3) . ?
C14 Br2A 1.831(9) . ?
C15 H15 0.9300 . ?
C16 O7 1.240(3) . ?
C16 O8 1.278(2) . ?
C33 C38 1.381(3) . ?
C33 C34 1.382(3) . ?
C33 N2 1.428(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(3) . ?
C35 N3 1.425(3) . ?
C36 C37 1.372(3) . ?
C36 H36 0.9300 . ?
C37 C38 1.374(3) . ?
C37 N5 1.431(3) . ?
C38 H38 0.9300 . ?
C39 C40 1.487(4) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 N1 1.321(3) . ?
C40 N2 1.350(3) . ?
C41 C42 1.333(4) . ?
C41 N1 1.381(3) . ?
C41 H41 0.9300 . ?
C42 N2 1.372(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.485(3) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 N4 1.314(3) . ?
C44 N3 1.354(3) . ?
C45 C46 1.337(4) . ?
C45 N3 1.364(3) . ?
C45 H45 0.9300 . ?
C46 N4 1.365(3) . ?
C46 H46 0.9300 . ?
C47 C48 1.483(4) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 N6 1.311(3) . ?
C48 N5 1.349(3) . ?
C49 C50 1.345(4) . ?
C49 N6 1.380(3) . ?
C49 H49 0.9300 . ?
C50 N5 1.377(3) . ?
C50 H50 0.9300 . ?
Co1 O2 2.0154(18) . ?
Co1 O2 2.0155(18) 2 ?
Co1 N1 2.058(2) . ?
Co1 N1 2.058(2) 2 ?
Co1 O1 2.394(2) . ?
Co1 O1 2.394(2) 2 ?
Co1 C1 2.519(3) 2 ?
Co2 O5 2.0037(16) . ?
Co2 O5 2.0038(16) 7 ?
Co2 O3 2.0635(16) 7 ?
Co2 O3 2.0636(16) . ?
Co2 O8 2.1749(17) 7_565 ?
Co2 O8 2.1749(17) 1_545 ?
Co3 N6 2.072(2) 3 ?
Co3 O4 2.0788(17) . ?
Co3 O6 2.0868(17) 7 ?
Co3 O8 2.0880(16) 7_565 ?
Co3 N4 2.125(2) 7_545 ?
N4 Co3 2.125(2) 7_545 ?
N6 Co3 2.072(2) 3_444 ?
O6 Co3 2.0867(17) 7 ?
O8 Co3 2.0878(16) 7_565 ?
O8 Co2 2.1749(17) 1_565 ?

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 C1 O2 121.6(2) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 C2 118.3(2) . . ?
C7 C2 C3 120.0(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 119.5(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 C8 119.6(2) . . ?
C5 C4 C8 121.0(2) . . ?
C6 C5 C4 119.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 121.6(2) . . ?
C7 C6 Br1B 119.7(2) . . ?
C5 C6 Br1B 118.6(2) . . ?
C7 C6 Br1A 119.1(2) . . ?
C5 C6 Br1A 117.4(3) . . ?
C6 C7 C2 119.1(2) . . ?
C6 C7 H7 120.4 . . ?
C2 C7 H7 120.4 . . ?
O3 C8 O4 126.3(2) . . ?
O3 C8 C4 117.08(18) . . ?
O4 C8 C4 116.59(19) . . ?
O5 C9 O6 126.67(18) . . ?
O5 C9 C10 114.27(18) . . ?
O6 C9 C10 119.05(17) . . ?
C15 C10 C11 119.80(18) . . ?
C15 C10 C9 118.19(18) . . ?
C11 C10 C9 121.97(19) . . ?
C10 C11 C12 119.5(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.44(18) . . ?
C13 C12 C16 118.20(18) . . ?
C11 C12 C16 121.33(19) . . ?
C14 C13 C12 119.02(19) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 121.2(2) . . ?
C13 C14 Br2A 118.6(3) . . ?
C15 C14 Br2A 119.9(3) . . ?
C13 C14 Br2 119.52(18) . . ?
C15 C14 Br2 119.17(19) . . ?
C14 C15 C10 119.97(19) . . ?
C14 C15 H15 120.0 . . ?
C10 C15 H15 120.0 . . ?
O7 C16 O8 120.36(19) . . ?
O7 C16 C12 121.64(19) . . ?
O8 C16 C12 117.97(18) . . ?
C38 C33 C34 120.7(2) . . ?
C38 C33 N2 118.9(2) . . ?
C34 C33 N2 120.4(2) . . ?
C35 C34 C33 118.8(2) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 121.3(2) . . ?
C36 C35 N3 118.9(2) . . ?
C34 C35 N3 119.8(2) . . ?
C37 C36 C35 118.5(2) . . ?
C37 C36 H36 120.8 . . ?
C35 C36 H36 120.8 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 N5 118.8(2) . . ?
C38 C37 N5 119.4(2) . . ?
C37 C38 C33 118.9(2) . . ?
C37 C38 H38 120.5 . . ?
C33 C38 H38 120.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C40 N2 110.1(2) . . ?
N1 C40 C39 124.3(2) . . ?
N2 C40 C39 125.5(2) . . ?
C42 C41 N1 109.7(2) . . ?
C42 C41 H41 125.1 . . ?
N1 C41 H41 125.1 . . ?
C41 C42 N2 106.5(2) . . ?
C41 C42 H42 126.7 . . ?
N2 C42 H42 126.7 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N4 C44 N3 110.0(2) . . ?
N4 C44 C43 127.9(2) . . ?
N3 C44 C43 121.9(2) . . ?
C46 C45 N3 105.5(2) . . ?
C46 C45 H45 127.2 . . ?
N3 C45 H45 127.2 . . ?
C45 C46 N4 110.7(2) . . ?
C45 C46 H46 124.6 . . ?
N4 C46 H46 124.6 . . ?
C48 C47 H47A 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C48 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C48 N5 110.2(2) . . ?
N6 C48 C47 125.9(2) . . ?
N5 C48 C47 123.9(2) . . ?
C50 C49 N6 109.8(2) . . ?
C50 C49 H49 125.1 . . ?
N6 C49 H49 125.1 . . ?
C49 C50 N5 105.6(2) . . ?
C49 C50 H50 127.2 . . ?
N5 C50 H50 127.2 . . ?
O2 Co1 O2 137.73(11) . 2 ?
O2 Co1 N1 116.64(8) . . ?
O2 Co1 N1 92.87(8) 2 . ?
O2 Co1 N1 92.87(8) . 2 ?
O2 Co1 N1 116.64(8) 2 2 ?
N1 Co1 N1 92.57(13) . 2 ?
O2 Co1 O1 58.57(8) . . ?
O2 Co1 O1 91.75(8) 2 . ?
N1 Co1 O1 175.10(7) . . ?
N1 Co1 O1 86.81(10) 2 . ?
O2 Co1 O1 91.75(8) . 2 ?
O2 Co1 O1 58.57(8) 2 2 ?
N1 Co1 O1 86.81(10) . 2 ?
N1 Co1 O1 175.10(7) 2 2 ?
O1 Co1 O1 94.21(13) . 2 ?
O2 Co1 C1 117.53(9) . 2 ?
O2 Co1 C1 29.70(8) 2 2 ?
N1 Co1 C1 87.10(9) . 2 ?
N1 Co1 C1 146.04(9) 2 2 ?
O1 Co1 C1 96.13(9) . 2 ?
O1 Co1 C1 29.10(8) 2 2 ?
O5 Co2 O5 180.0 . 7 ?
O5 Co2 O3 95.37(6) . 7 ?
O5 Co2 O3 84.63(6) 7 7 ?
O5 Co2 O3 84.63(6) . . ?
O5 Co2 O3 95.37(6) 7 . ?
O3 Co2 O3 180.0 7 . ?
O5 Co2 O8 91.53(6) . 7_565 ?
O5 Co2 O8 88.47(6) 7 7_565 ?
O3 Co2 O8 89.98(7) 7 7_565 ?
O3 Co2 O8 90.02(7) . 7_565 ?
O5 Co2 O8 88.47(6) . 1_545 ?
O5 Co2 O8 91.53(6) 7 1_545 ?
O3 Co2 O8 90.02(7) 7 1_545 ?
O3 Co2 O8 89.98(7) . 1_545 ?
O8 Co2 O8 180.00(7) 7_565 1_545 ?
N6 Co3 O4 83.92(7) 3 . ?
N6 Co3 O6 91.06(7) 3 7 ?
O4 Co3 O6 101.75(7) . 7 ?
N6 Co3 O8 162.27(7) 3 7_565 ?
O4 Co3 O8 86.40(7) . 7_565 ?
O6 Co3 O8 105.46(6) 7 7_565 ?
N6 Co3 N4 97.50(8) 3 7_545 ?
O4 Co3 N4 170.29(7) . 7_545 ?
O6 Co3 N4 87.85(7) 7 7_545 ?
O8 Co3 N4 89.64(7) 7_565 7_545 ?
C40 N1 C41 106.1(2) . . ?
C40 N1 Co1 130.99(17) . . ?
C41 N1 Co1 122.47(17) . . ?
C40 N2 C42 107.6(2) . . ?
C40 N2 C33 128.0(2) . . ?
C42 N2 C33 124.3(2) . . ?
C44 N3 C45 107.82(19) . . ?
C44 N3 C35 124.72(19) . . ?
C45 N3 C35 127.5(2) . . ?
C44 N4 C46 105.8(2) . . ?
C44 N4 Co3 128.45(16) . 7_545 ?
C46 N4 Co3 125.38(15) . 7_545 ?
C48 N5 C50 108.03(19) . . ?
C48 N5 C37 126.1(2) . . ?
C50 N5 C37 125.7(2) . . ?
C48 N6 C49 106.41(19) . . ?
C48 N6 Co3 131.63(17) . 3_444 ?
C49 N6 Co3 121.87(15) . 3_444 ?
C1 O1 Co1 81.03(17) . . ?
C1 O2 Co1 97.87(16) . . ?
C8 O3 Co2 130.49(14) . . ?
C8 O4 Co3 123.92(14) . . ?
C9 O5 Co2 137.55(14) . . ?
C9 O6 Co3 120.57(13) . 7 ?
C16 O8 Co3 99.48(13) . 7_565 ?
C16 O8 Co2 140.28(12) . 1_565 ?
Co3 O8 Co2 107.89(7) 7_565 1_565 ?

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
O1 C1 C2 C7 -10.9(4) . . . . ?
O2 C1 C2 C7 173.6(3) . . . . ?
O1 C1 C2 C3 166.1(3) . . . . ?
O2 C1 C2 C3 -9.4(4) . . . . ?
C7 C2 C3 C4 3.1(4) . . . . ?
C1 C2 C3 C4 -173.9(2) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . . ?
C2 C3 C4 C8 177.0(2) . . . . ?
C3 C4 C5 C6 1.4(4) . . . . ?
C8 C4 C5 C6 -179.4(2) . . . . ?
C4 C5 C6 C7 1.7(5) . . . . ?
C4 C5 C6 Br1B -176.5(2) . . . . ?
C4 C5 C6 Br1A 166.4(7) . . . . ?
C5 C6 C7 C2 -2.4(5) . . . . ?
Br1B C6 C7 C2 175.8(2) . . . . ?
Br1A C6 C7 C2 -166.8(7) . . . . ?
C3 C2 C7 C6 0.0(4) . . . . ?
C1 C2 C7 C6 177.0(3) . . . . ?
C3 C4 C8 O3 16.8(3) . . . . ?
C5 C4 C8 O3 -162.4(2) . . . . ?
C3 C4 C8 O4 -162.9(2) . . . . ?
C5 C4 C8 O4 17.9(3) . . . . ?
O5 C9 C10 C15 -13.2(3) . . . . ?
O6 C9 C10 C15 166.3(2) . . . . ?
O5 C9 C10 C11 164.49(19) . . . . ?
O6 C9 C10 C11 -16.0(3) . . . . ?
C15 C10 C11 C12 2.8(3) . . . . ?
C9 C10 C11 C12 -174.82(19) . . . . ?
C10 C11 C12 C13 -2.5(3) . . . . ?
C10 C11 C12 C16 175.39(19) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C16 C12 C13 C14 -177.7(2) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C12 C13 C14 Br2A -172.4(9) . . . . ?
C12 C13 C14 Br2 178.1(2) . . . . ?
C13 C14 C15 C10 -1.4(4) . . . . ?
Br2A C14 C15 C10 172.7(9) . . . . ?
Br2 C14 C15 C10 -177.7(2) . . . . ?
C11 C10 C15 C14 -0.9(3) . . . . ?
C9 C10 C15 C14 176.8(2) . . . . ?
C13 C12 C16 O7 -150.3(2) . . . . ?
C11 C12 C16 O7 31.8(3) . . . . ?
C13 C12 C16 O8 27.5(3) . . . . ?
C11 C12 C16 O8 -150.4(2) . . . . ?
C38 C33 C34 C35 1.7(4) . . . . ?
N2 C33 C34 C35 -179.6(2) . . . . ?
C33 C34 C35 C36 -3.5(4) . . . . ?
C33 C34 C35 N3 174.5(2) . . . . ?
C34 C35 C36 C37 2.7(4) . . . . ?
N3 C35 C36 C37 -175.4(2) . . . . ?
C35 C36 C37 C38 0.1(4) . . . . ?
C35 C36 C37 N5 177.8(2) . . . . ?
C36 C37 C38 C33 -1.8(4) . . . . ?
N5 C37 C38 C33 -179.5(2) . . . . ?
C34 C33 C38 C37 0.9(4) . . . . ?
N2 C33 C38 C37 -177.8(2) . . . . ?
N1 C41 C42 N2 0.8(4) . . . . ?
N3 C45 C46 N4 0.4(4) . . . . ?
N6 C49 C50 N5 1.6(3) . . . . ?
N2 C40 N1 C41 0.1(3) . . . . ?
C39 C40 N1 C41 -179.8(3) . . . . ?
N2 C40 N1 Co1 172.08(18) . . . . ?
C39 C40 N1 Co1 -7.8(4) . . . . ?
C42 C41 N1 C40 -0.6(4) . . . . ?
C42 C41 N1 Co1 -173.4(2) . . . . ?
N1 C40 N2 C42 0.4(3) . . . . ?
C39 C40 N2 C42 -179.7(3) . . . . ?
N1 C40 N2 C33 176.6(2) . . . . ?
C39 C40 N2 C33 -3.5(4) . . . . ?
C41 C42 N2 C40 -0.8(3) . . . . ?
C41 C42 N2 C33 -177.1(3) . . . . ?
C38 C33 N2 C40 -129.1(3) . . . . ?
C34 C33 N2 C40 52.2(4) . . . . ?
C38 C33 N2 C42 46.5(4) . . . . ?
C34 C33 N2 C42 -132.2(3) . . . . ?
N4 C44 N3 C45 2.9(3) . . . . ?
C43 C44 N3 C45 -173.8(3) . . . . ?
N4 C44 N3 C35 -177.9(2) . . . . ?
C43 C44 N3 C35 5.4(4) . . . . ?
C46 C45 N3 C44 -1.9(3) . . . . ?
C46 C45 N3 C35 178.9(3) . . . . ?
C36 C35 N3 C44 68.5(3) . . . . ?
C34 C35 N3 C44 -109.6(3) . . . . ?
C36 C35 N3 C45 -112.5(3) . . . . ?
C34 C35 N3 C45 69.4(4) . . . . ?
N3 C44 N4 C46 -2.6(3) . . . . ?
C43 C44 N4 C46 173.9(3) . . . . ?
N3 C44 N4 Co3 -175.62(15) . . . 7_545 ?
C43 C44 N4 Co3 0.9(4) . . . 7_545 ?
C45 C46 N4 C44 1.4(4) . . . . ?
C45 C46 N4 Co3 174.7(2) . . . 7_545 ?
N6 C48 N5 C50 0.4(3) . . . . ?
C47 C48 N5 C50 -177.7(3) . . . . ?
N6 C48 N5 C37 177.2(2) . . . . ?
C47 C48 N5 C37 -0.9(4) . . . . ?
C49 C50 N5 C48 -1.2(3) . . . . ?
C49 C50 N5 C37 -178.0(2) . . . . ?
C36 C37 N5 C48 -101.1(3) . . . . ?
C38 C37 N5 C48 76.7(3) . . . . ?
C36 C37 N5 C50 75.2(3) . . . . ?
C38 C37 N5 C50 -107.1(3) . . . . ?
N5 C48 N6 C49 0.6(3) . . . . ?
C47 C48 N6 C49 178.6(3) . . . . ?
N5 C48 N6 Co3 -176.05(15) . . . 3_444 ?
C47 C48 N6 Co3 2.0(4) . . . 3_444 ?
C50 C49 N6 C48 -1.4(3) . . . . ?
C50 C49 N6 Co3 175.7(2) . . . 3_444 ?
O2 C1 O1 Co1 8.9(3) . . . . ?
C2 C1 O1 Co1 -166.4(2) . . . . ?
O1 C1 O2 Co1 -10.6(3) . . . . ?
C2 C1 O2 Co1 164.8(2) . . . . ?
O4 C8 O3 Co2 -48.8(3) . . . . ?
C4 C8 O3 Co2 131.51(17) . . . . ?
O3 C8 O4 Co3 1.6(3) . . . . ?
C4 C8 O4 Co3 -178.71(14) . . . . ?
O6 C9 O5 Co2 15.4(4) . . . . ?
C10 C9 O5 Co2 -165.20(15) . . . . ?
O5 C9 O6 Co3 29.8(3) . . . 7 ?
C10 C9 O6 Co3 -149.61(15) . . . 7 ?
O7 C16 O8 Co3 -2.4(2) . . . 7_565 ?
C12 C16 O8 Co3 179.78(16) . . . 7_565 ?
O7 C16 O8 Co2 -135.94(19) . . . 1_565 ?
C12 C16 O8 Co2 46.3(3) . . . 1_565 ?

_refine_diff_density_max         0.422
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.058

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1946499'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2019-08-11 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H46 Co3 N12 O16 S2'
_chemical_formula_weight         1335.92

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   19.470(3)
_cell_length_b                   11.530(15)
_cell_length_c                   29.730(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.150(9)
_cell_angle_gamma                90
_cell_volume                     6377(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9741
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.908
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8295
_exptl_absorpt_correction_T_max  0.8439
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78145
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             5607
_reflns_number_gt                4644
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0621P)²+81.3707P] 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         5607
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2053
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
C1 C 0.5782(4) -0.1148(6) 0.2822(2) 0.0370(15) Uani 1 1 d . . . . .
C2 C 0.5968(3) -0.1602(5) 0.3314(2) 0.0314(13) Uani 1 1 d . . . . .
C3 C 0.6387(4) -0.2582(5) 0.3444(2) 0.0359(15) Uani 1 1 d . . . . .
H3 H 0.6553 -0.2973 0.3224 0.043 Uiso 1 1 calc R U . . .
C4 C 0.6557(4) -0.2980(6) 0.3896(2) 0.0399(16) Uani 1 1 d . . . . .
C5 C 0.6330(4) -0.2391(6) 0.4232(3) 0.0452(17) Uani 1 1 d . . . . .
H5 H 0.6464 -0.2648 0.4542 0.054 Uiso 1 1 calc R U . . .
C6 C 0.5900(4) -0.1410(6) 0.4103(2) 0.0365(15) Uani 1 1 d . . . . .
C7 C 0.5729(3) -0.1016(6) 0.3647(2) 0.0341(14) Uani 1 1 d . . . . .
H7 H 0.5451 -0.0352 0.3561 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5591(5) -0.0813(7) 0.4449(3) 0.052(2) Uani 1 1 d . . . . .
C9 C 0.6924(4) 0.0352(7) 0.2107(3) 0.0497(19) Uani 1 1 d . . . . .
H9A H 0.6814 -0.0179 0.2324 0.075 Uiso 1 1 calc R U . . .
H9B H 0.7106 0.1062 0.2266 0.075 Uiso 1 1 calc R U . . .
H9C H 0.7279 0.0015 0.1981 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6269(3) 0.0595(5) 0.1721(2) 0.0270(13) Uani 1 1 d . . . . .
C11 C 0.5206(4) 0.0463(6) 0.1230(3) 0.0462(18) Uani 1 1 d . . . . .
H11 H 0.4750 0.0176 0.1079 0.055 Uiso 1 1 calc R U . . .
C12 C 0.5467(3) 0.1446(6) 0.1119(3) 0.0480(19) Uani 1 1 d . . . . .
H12 H 0.5241 0.1962 0.0881 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6647(3) 0.2468(5) 0.1449(2) 0.0302(14) Uani 1 1 d . . . . .
C14 C 0.7333(3) 0.2230(5) 0.1432(2) 0.0319(14) Uani 1 1 d . . . . .
H14 H 0.7487 0.1468 0.1426 0.038 Uiso 1 1 calc R U . . .
C15 C 0.7782(3) 0.3135(5) 0.1425(2) 0.0303(14) Uani 1 1 d . . . . .
C16 C 0.7570(3) 0.4282(5) 0.1430(2) 0.0314(14) Uani 1 1 d . . . . .
H16 H 0.7886 0.4887 0.1431 0.038 Uiso 1 1 calc R U . . .
C17 C 0.6875(3) 0.4493(5) 0.1433(2) 0.0292(13) Uani 1 1 d . . . . .
C18 C 0.6408(3) 0.3597(5) 0.1442(2) 0.0313(14) Uani 1 1 d . . . . .
H18 H 0.5940 0.3752 0.1445 0.038 Uiso 1 1 calc R U . . .
C19 C 0.9003(5) 0.2011(13) 0.2188(4) 0.107(5) Uani 1 1 d . . . . .
H19A H 0.9283 0.1319 0.2282 0.161 Uiso 1 1 calc R U . . .
H19B H 0.8514 0.1863 0.2180 0.161 Uiso 1 1 calc R U . . .
H19C H 0.9197 0.2621 0.2408 0.161 Uiso 1 1 calc R U . . .
C20 C 0.9026(3) 0.2364(6) 0.1713(2) 0.0393(16) Uani 1 1 d . . . . .
C21 C 0.9403(3) 0.2761(6) 0.1125(2) 0.0392(16) Uani 1 1 d . . . . .
H21 H 0.9696 0.2808 0.0929 0.047 Uiso 1 1 calc R U . . .
C22 C 0.8729(3) 0.3172(6) 0.1018(2) 0.0396(16) Uani 1 1 d . . . . .
H22 H 0.8476 0.3560 0.0746 0.048 Uiso 1 1 calc R U . . .
C23 C 0.6167(4) 0.5611(6) 0.2127(3) 0.0465(18) Uani 1 1 d . . . . .
H23A H 0.6167 0.6182 0.2363 0.070 Uiso 1 1 calc R U . . .
H23B H 0.6531 0.5042 0.2258 0.070 Uiso 1 1 calc R U . . .
H23C H 0.5706 0.5241 0.2026 0.070 Uiso 1 1 calc R U . . .
C24 C 0.6317(3) 0.6176(5) 0.1725(2) 0.0255(12) Uani 1 1 d . . . . .
C25 C 0.6696(4) 0.6486(6) 0.1108(3) 0.0435(18) Uani 1 1 d . . . . .
H25 H 0.6891 0.6382 0.0861 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6418(4) 0.7462(5) 0.1221(3) 0.0412(17) Uani 1 1 d . . . . .
H26 H 0.6393 0.8166 0.1064 0.049 Uiso 1 1 calc R U . . .
Co1 Co 0.55815(4) -0.16264(6) 0.18617(3) 0.0252(2) Uani 1 1 d . . . . .
Co2 Co 0.5000 0.0000 0.5000 0.0632(5) Uani 1 2 d S . P . .
N1 N 0.5694(3) -0.0072(4) 0.15946(18) 0.0294(11) Uani 1 1 d . . . . .
N2 N 0.6163(3) 0.1543(4) 0.14399(19) 0.0309(12) Uani 1 1 d . . . . .
N3 N 0.9597(3) 0.2269(4) 0.15583(19) 0.0324(12) Uani 1 1 d . . . . .
N4 N 0.8490(2) 0.2899(4) 0.13952(19) 0.0305(12) Uani 1 1 d . . . . .
N5 N 0.6636(3) 0.5668(4) 0.14272(19) 0.0294(11) Uani 1 1 d . . . . .
N6 N 0.6175(2) 0.7272(4) 0.16043(18) 0.0266(11) Uani 1 1 d . . . . .
O1 O 0.5476(3) -0.0220(5) 0.27126(19) 0.0657(17) Uani 1 1 d . . . . .
O2 O 0.5946(3) -0.1831(4) 0.25324(16) 0.0471(12) Uani 1 1 d . . . . .
O3 O 0.5908(4) -0.0952(6) 0.4883(2) 0.080(2) Uani 1 1 d . . . . .
O4 O 0.5039(3) -0.0224(6) 0.4301(2) 0.0626(16) Uani 1 1 d . . . . .
O5 O 0.7727(4) -0.3883(8) 0.4420(3) 0.119(3) Uani 1 1 d . . . . .
O6 O 0.7251(7) -0.4609(7) 0.3658(3) 0.143(4) Uani 1 1 d . . . . .
O7 O 0.6655(4) -0.5029(5) 0.4241(3) 0.087(2) Uani 1 1 d . . . . .
O8 O 0.5577(7) 0.1505(7) 0.5074(4) 0.160(5) Uani 1 1 d . . . . .
H8A H 0.5422 0.1592 0.4756 0.241 Uiso 1 1 d R U . . .
H8B H 0.5900 0.1127 0.5131 0.241 Uiso 1 1 d R U . . .
S1 S 0.70719(15) -0.4259(2) 0.40563(8) 0.0669(7) Uani 1 1 d . . . . .


_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
C1 O1 1.221(9) . ?
C1 O2 1.274(8) . ?
C1 C2 1.496(9) . ?
C2 C3 1.380(9) . ?
C2 C7 1.387(8) . ?
C3 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(10) . ?
C4 S1 1.768(7) . ?
C5 C6 1.392(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.373(9) . ?
C6 C8 1.504(9) . ?
C7 H7 0.9300 . ?
C8 O4 1.238(10) . ?
C8 O3 1.267(10) . ?
C9 C10 1.468(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N1 1.317(7) . ?
C10 N2 1.355(8) . ?
C11 C12 1.323(10) . ?
C11 N1 1.361(8) . ?
C11 H11 0.9300 . ?
C12 N2 1.413(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(8) . ?
C13 C18 1.380(8) . ?
C13 N2 1.419(7) . ?
C14 C15 1.367(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.386(8) . ?
C15 N4 1.433(7) . ?
C16 C17 1.379(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.381(8) . ?
C17 N5 1.430(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.482(11) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.327(8) . ?
C20 N4 1.334(8) . ?
C21 C22 1.342(9) . ?
C21 N3 1.356(8) . ?
C21 H21 0.9300 . ?
C22 N4 1.370(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.466(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N6 1.320(7) . ?
C24 N5 1.355(7) . ?
C25 C26 1.334(9) . ?
C25 N5 1.367(8) . ?
C25 H25 0.9300 . ?
C26 N6 1.376(8) . ?
C26 H26 0.9300 . ?
Co1 O2 1.924(5) . ?
Co1 N1 1.999(5) . ?
Co1 N3 2.004(5) 6 ?
Co1 N6 2.014(5) 1_545 ?
Co2 O8 2.043(8) . ?
Co2 O8 2.043(8) 5_656 ?
Co2 O4 2.117(5) . ?
Co2 O4 2.117(5) 5_656 ?
Co2 O3 2.194(7) . ?
Co2 O3 2.194(7) 5_656 ?
Co2 C8 2.449(7) 5_656 ?
N3 Co1 2.004(5) 6_655 ?
N6 Co1 2.014(5) 1_565 ?
O5 S1 1.474(9) . ?
O6 S1 1.390(8) . ?
O7 S1 1.418(7) . ?
O8 H8A 0.9110 . ?
O8 H8B 0.7419 . ?

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 C1 O2 124.2(6) . . ?
O1 C1 C2 121.7(6) . . ?
O2 C1 C2 114.1(6) . . ?
C3 C2 C7 119.5(6) . . ?
C3 C2 C1 120.9(6) . . ?
C7 C2 C1 119.5(6) . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 S1 120.0(5) . . ?
C5 C4 S1 119.4(5) . . ?
C4 C5 C6 119.6(7) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.5(6) . . ?
C7 C6 C8 119.6(6) . . ?
C5 C6 C8 120.8(7) . . ?
C6 C7 C2 120.5(6) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
O4 C8 O3 122.9(7) . . ?
O4 C8 C6 119.3(7) . . ?
O3 C8 C6 117.8(8) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 N2 109.4(5) . . ?
N1 C10 C9 125.5(6) . . ?
N2 C10 C9 125.1(5) . . ?
C12 C11 N1 111.0(6) . . ?
C12 C11 H11 124.5 . . ?
N1 C11 H11 124.5 . . ?
C11 C12 N2 105.1(6) . . ?
C11 C12 H12 127.4 . . ?
N2 C12 H12 127.4 . . ?
C14 C13 C18 120.9(5) . . ?
C14 C13 N2 119.6(5) . . ?
C18 C13 N2 119.3(5) . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 122.3(5) . . ?
C14 C15 N4 119.2(5) . . ?
C16 C15 N4 118.5(5) . . ?
C17 C16 C15 117.7(5) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 N5 118.9(5) . . ?
C18 C17 N5 119.7(5) . . ?
C13 C18 C17 119.0(5) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 N4 110.7(5) . . ?
N3 C20 C19 124.8(6) . . ?
N4 C20 C19 124.3(6) . . ?
C22 C21 N3 110.6(6) . . ?
C22 C21 H21 124.7 . . ?
N3 C21 H21 124.7 . . ?
C21 C22 N4 105.6(6) . . ?
C21 C22 H22 127.2 . . ?
N4 C22 H22 127.2 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 N5 109.7(5) . . ?
N6 C24 C23 124.8(5) . . ?
N5 C24 C23 125.5(5) . . ?
C26 C25 N5 106.5(6) . . ?
C26 C25 H25 126.7 . . ?
N5 C25 H25 126.7 . . ?
C25 C26 N6 109.7(5) . . ?
C25 C26 H26 125.1 . . ?
N6 C26 H26 125.1 . . ?
O2 Co1 N1 118.2(2) . . ?
O2 Co1 N3 115.6(2) . 6 ?
N1 Co1 N3 110.8(2) . 6 ?
O2 Co1 N6 103.8(2) . 1_545 ?
N1 Co1 N6 105.8(2) . 1_545 ?
N3 Co1 N6 100.1(2) 6 1_545 ?
O8 Co2 O8 180.0 . 5_656 ?
O8 Co2 O4 91.8(3) . . ?
O8 Co2 O4 88.2(3) 5_656 . ?
O8 Co2 O4 88.2(3) . 5_656 ?
O8 Co2 O4 91.8(3) 5_656 5_656 ?
O4 Co2 O4 180.0 . 5_656 ?
O8 Co2 O3 89.9(4) . . ?
O8 Co2 O3 90.1(4) 5_656 . ?
O4 Co2 O3 61.3(2) . . ?
O4 Co2 O3 118.7(2) 5_656 . ?
O8 Co2 O3 90.1(4) . 5_656 ?
O8 Co2 O3 89.9(4) 5_656 5_656 ?
O4 Co2 O3 118.7(2) . 5_656 ?
O4 Co2 O3 61.3(2) 5_656 5_656 ?
O3 Co2 O3 180.0(3) . 5_656 ?
O8 Co2 C8 87.4(3) . 5_656 ?
O8 Co2 C8 92.6(3) 5_656 5_656 ?
O4 Co2 C8 149.6(2) . 5_656 ?
O4 Co2 C8 30.4(2) 5_656 5_656 ?
O3 Co2 C8 149.0(3) . 5_656 ?
O3 Co2 C8 31.0(3) 5_656 5_656 ?
C10 N1 C11 107.4(5) . . ?
C10 N1 Co1 126.4(4) . . ?
C11 N1 Co1 126.2(4) . . ?
C10 N2 C12 107.1(5) . . ?
C10 N2 C13 128.0(5) . . ?
C12 N2 C13 124.8(5) . . ?
C20 N3 C21 105.5(5) . . ?
C20 N3 Co1 131.5(4) . 6_655 ?
C21 N3 Co1 123.0(4) . 6_655 ?
C20 N4 C22 107.6(5) . . ?
C20 N4 C15 127.6(5) . . ?
C22 N4 C15 124.8(5) . . ?
C24 N5 C25 107.7(5) . . ?
C24 N5 C17 127.7(5) . . ?
C25 N5 C17 124.6(5) . . ?
C24 N6 C26 106.4(5) . . ?
C24 N6 Co1 126.8(4) . 1_565 ?
C26 N6 Co1 126.2(4) . 1_565 ?
C1 O2 Co1 122.3(5) . . ?
C8 O3 Co2 85.7(5) . . ?
C8 O4 Co2 89.8(5) . . ?
Co2 O8 H8A 88.8 . . ?
Co2 O8 H8B 85.8 . . ?
H8A O8 H8B 107.5 . . ?
O6 S1 O7 117.7(6) . . ?
O6 S1 O5 109.3(7) . . ?
O7 S1 O5 111.7(5) . . ?
O6 S1 C4 106.1(4) . . ?
O7 S1 C4 106.5(4) . . ?
O5 S1 C4 104.5(4) . . ?

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
O1 C1 C2 C3 -172.3(7) . . . . ?
O2 C1 C2 C3 10.1(9) . . . . ?
O1 C1 C2 C7 6.4(10) . . . . ?
O2 C1 C2 C7 -171.2(6) . . . . ?
C7 C2 C3 C4 0.7(10) . . . . ?
C1 C2 C3 C4 179.4(6) . . . . ?
C2 C3 C4 C5 -1.7(10) . . . . ?
C2 C3 C4 S1 178.2(5) . . . . ?
C3 C4 C5 C6 2.6(11) . . . . ?
S1 C4 C5 C6 -177.3(5) . . . . ?
C4 C5 C6 C7 -2.4(10) . . . . ?
C4 C5 C6 C8 174.6(7) . . . . ?
C5 C6 C7 C2 1.4(10) . . . . ?
C8 C6 C7 C2 -175.6(6) . . . . ?
C3 C2 C7 C6 -0.6(9) . . . . ?
C1 C2 C7 C6 -179.3(6) . . . . ?
C7 C6 C8 O4 21.3(10) . . . . ?
C5 C6 C8 O4 -155.6(7) . . . . ?
C7 C6 C8 O3 -159.5(7) . . . . ?
C5 C6 C8 O3 23.5(11) . . . . ?
N1 C11 C12 N2 -0.8(9) . . . . ?
C18 C13 C14 C15 2.0(10) . . . . ?
N2 C13 C14 C15 177.8(6) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C13 C14 C15 N4 -178.3(6) . . . . ?
C14 C15 C16 C17 -1.2(10) . . . . ?
N4 C15 C16 C17 176.6(6) . . . . ?
C15 C16 C17 C18 1.5(10) . . . . ?
C15 C16 C17 N5 -178.6(6) . . . . ?
C14 C13 C18 C17 -1.8(10) . . . . ?
N2 C13 C18 C17 -177.6(6) . . . . ?
C16 C17 C18 C13 -0.1(10) . . . . ?
N5 C17 C18 C13 -179.9(6) . . . . ?
N3 C21 C22 N4 -1.4(8) . . . . ?
N5 C25 C26 N6 -0.7(9) . . . . ?
N2 C10 N1 C11 -0.8(7) . . . . ?
C9 C10 N1 C11 179.2(7) . . . . ?
N2 C10 N1 Co1 175.8(4) . . . . ?
C9 C10 N1 Co1 -4.2(9) . . . . ?
C12 C11 N1 C10 1.0(9) . . . . ?
C12 C11 N1 Co1 -175.5(5) . . . . ?
N1 C10 N2 C12 0.3(7) . . . . ?
C9 C10 N2 C12 -179.7(7) . . . . ?
N1 C10 N2 C13 -178.8(6) . . . . ?
C9 C10 N2 C13 1.2(10) . . . . ?
C11 C12 N2 C10 0.3(8) . . . . ?
C11 C12 N2 C13 179.4(6) . . . . ?
C14 C13 N2 C10 52.5(9) . . . . ?
C18 C13 N2 C10 -131.7(7) . . . . ?
C14 C13 N2 C12 -126.5(7) . . . . ?
C18 C13 N2 C12 49.4(9) . . . . ?
N4 C20 N3 C21 -0.4(8) . . . . ?
C19 C20 N3 C21 -175.8(9) . . . . ?
N4 C20 N3 Co1 177.3(4) . . . 6_655 ?
C19 C20 N3 Co1 1.8(13) . . . 6_655 ?
C22 C21 N3 C20 1.1(8) . . . . ?
C22 C21 N3 Co1 -176.7(5) . . . 6_655 ?
N3 C20 N4 C22 -0.5(8) . . . . ?
C19 C20 N4 C22 175.0(9) . . . . ?
N3 C20 N4 C15 178.1(6) . . . . ?
C19 C20 N4 C15 -6.4(13) . . . . ?
C21 C22 N4 C20 1.2(8) . . . . ?
C21 C22 N4 C15 -177.5(6) . . . . ?
C14 C15 N4 C20 -65.1(9) . . . . ?
C16 C15 N4 C20 117.0(8) . . . . ?
C14 C15 N4 C22 113.3(7) . . . . ?
C16 C15 N4 C22 -64.6(9) . . . . ?
N6 C24 N5 C25 0.1(7) . . . . ?
C23 C24 N5 C25 -178.4(7) . . . . ?
N6 C24 N5 C17 -179.8(5) . . . . ?
C23 C24 N5 C17 1.7(10) . . . . ?
C26 C25 N5 C24 0.4(8) . . . . ?
C26 C25 N5 C17 -179.7(6) . . . . ?
C16 C17 N5 C24 -128.0(7) . . . . ?
C18 C17 N5 C24 51.9(9) . . . . ?
C16 C17 N5 C25 52.2(9) . . . . ?
C18 C17 N5 C25 -127.9(7) . . . . ?
N5 C24 N6 C26 -0.5(7) . . . . ?
C23 C24 N6 C26 178.0(7) . . . . ?
N5 C24 N6 Co1 170.6(4) . . . 1_565 ?
C23 C24 N6 Co1 -10.9(9) . . . 1_565 ?
C25 C26 N6 C24 0.8(8) . . . . ?
C25 C26 N6 Co1 -170.4(5) . . . 1_565 ?
O1 C1 O2 Co1 -11.5(10) . . . . ?
C2 C1 O2 Co1 166.0(4) . . . . ?
O4 C8 O3 Co2 5.5(8) . . . . ?
C6 C8 O3 Co2 -173.6(6) . . . . ?
O3 C8 O4 Co2 -5.6(8) . . . . ?
C6 C8 O4 Co2 173.4(6) . . . . ?
C3 C4 S1 O6 3.4(9) . . . . ?
C5 C4 S1 O6 -176.7(8) . . . . ?
C3 C4 S1 O7 -122.7(7) . . . . ?
C5 C4 S1 O7 57.2(7) . . . . ?
C3 C4 S1 O5 118.9(7) . . . . ?
C5 C4 S1 O5 -61.2(7) . . . . ?

_refine_diff_density_max         0.974
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.111

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_171011a_sq_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1889190'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2019-08-11 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C112 H106 Co5 N28 O28'
_chemical_formula_weight         2586.89

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'

_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+1/2, -y, z+1/2'
'-x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   52.460(7)
_cell_length_b                   7.2110(10)
_cell_length_c                   19.470(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7365.3(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      20.32

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             2666
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.621
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103623
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_limit_h_min       -68
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.825
_diffrn_reflns_theta_max         27.635
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16589
_reflns_number_gt                12491
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.979
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.281(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16589
_refine_ls_number_parameters     809
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0720
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001

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
C1 C 0.15126(6) -0.2919(5) 0.04996(15) 0.0332(7) Uani 1 1 d . . . . .
C2 C 0.14809(6) -0.4735(4) 0.06483(16) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.1535 -0.5233 0.1075 0.040 Uiso 1 1 calc R U . . .
C3 C 0.13637(6) -0.5868(4) 0.01457(17) 0.0336(8) Uani 1 1 d . . . . .
C4 C 0.12818(6) -0.5176(4) -0.04446(16) 0.0370(8) Uani 1 1 d . . . . .
H4 H 0.1192 -0.5950 -0.0757 0.044 Uiso 1 1 calc R U . . .
C5 C 0.13262(6) -0.3305(5) -0.06143(16) 0.0347(8) Uani 1 1 d . . . . .
C6 C 0.14378(6) -0.2141(4) -0.01638(16) 0.0340(7) Uani 1 1 d . . . . .
H6 H 0.1466 -0.0873 -0.0272 0.041 Uiso 1 1 calc R U . . .
C7 C 0.16364(6) -0.1620(4) 0.10248(16) 0.0330(7) Uani 1 1 d . . . . .
C8 C 0.12416(6) -0.2523(5) -0.12992(17) 0.0361(8) Uani 1 1 d . . . . .
C9 C 0.11995(5) 0.3395(4) 0.25757(18) 0.0342(7) Uani 1 1 d . . . . .
C10 C 0.09522(5) 0.2694(4) 0.25839(16) 0.0319(7) Uani 1 1 d . . . . .
H10 H 0.0919 0.1447 0.2453 0.038 Uiso 1 1 calc R U . . .
C11 C 0.07511(5) 0.3867(4) 0.27908(15) 0.0303(7) Uani 1 1 d . . . . .
C12 C 0.08009(6) 0.5678(5) 0.29630(15) 0.0352(8) Uani 1 1 d . . . . .
H12 H 0.0665 0.6458 0.3106 0.042 Uiso 1 1 calc R U . . .
C13 C 0.10452(6) 0.6383(5) 0.29321(17) 0.0379(8) Uani 1 1 d . . . . .
C14 C 0.12470(6) 0.5209(4) 0.27341(17) 0.0347(7) Uani 1 1 d . . . . .
H14 H 0.1416 0.5678 0.2711 0.042 Uiso 1 1 calc R U . . .
C15 C 0.14131(6) 0.2092(5) 0.23957(17) 0.0369(8) Uani 1 1 d . . . . .
C16 C 0.04835(5) 0.3213(5) 0.27807(17) 0.0362(8) Uani 1 1 d . . . . .
C17 C 0.27344(6) 0.1286(4) 0.08039(15) 0.0306(7) Uani 1 1 d . . . . .
C18 C 0.29338(6) 0.0706(4) 0.11920(15) 0.0333(8) Uani 1 1 d . . . . .
H18 H 0.2913 0.0548 0.1673 0.040 Uiso 1 1 calc R U . . .
C19 C 0.31657(5) 0.0347(4) 0.08941(17) 0.0312(7) Uani 1 1 d . . . . .
C20 C 0.31981(6) 0.0551(5) 0.01785(16) 0.0355(8) Uani 1 1 d . . . . .
H20 H 0.3357 0.0294 -0.0034 0.043 Uiso 1 1 calc R U . . .
C21 C 0.29947(5) 0.1124(4) -0.01956(15) 0.0280(7) Uani 1 1 d . . . . .
C22 C 0.27622(6) 0.1512(4) 0.00842(16) 0.0315(7) Uani 1 1 d . . . . .
H22 H 0.2624 0.1918 -0.0193 0.038 Uiso 1 1 calc R U . . .
C23 C 0.23717(6) 0.3460(5) 0.11126(18) 0.0414(9) Uani 1 1 d . . . . .
H23 H 0.2438 0.4592 0.0938 0.050 Uiso 1 1 calc R U . . .
C24 C 0.21528(6) 0.3200(4) 0.14182(17) 0.0336(8) Uani 1 1 d . . . . .
H24 H 0.2028 0.4134 0.1488 0.040 Uiso 1 1 calc R U . . .
C25 C 0.23280(5) 0.0500(4) 0.14540(16) 0.0298(7) Uani 1 1 d . . . . .
C26 C 0.23890(7) -0.1508(5) 0.1515(2) 0.0487(9) Uani 1 1 d . . . . .
H26A H 0.2408 -0.1835 0.2001 0.073 Uiso 1 1 calc R U . . .
H26B H 0.2549 -0.1771 0.1272 0.073 Uiso 1 1 calc R U . . .
H26C H 0.2251 -0.2240 0.1313 0.073 Uiso 1 1 calc R U . . .
C27 C 0.30170(7) 0.3213(5) -0.12705(17) 0.0437(9) Uani 1 1 d . . . . .
H27 H 0.2986 0.4400 -0.1077 0.052 Uiso 1 1 calc R U . . .
C28 C 0.30619(6) 0.2778(4) -0.19344(17) 0.0370(8) Uani 1 1 d . . . . .
H28 H 0.3069 0.3678 -0.2290 0.044 Uiso 1 1 calc R U . . .
C29 C 0.30802(6) 0.0171(4) -0.14053(15) 0.0338(7) Uani 1 1 d . . . . .
C30 C 0.30894(8) -0.1936(4) -0.12660(17) 0.0487(10) Uani 1 1 d . . . . .
H30A H 0.3241 -0.2230 -0.0994 0.073 Uiso 1 1 calc R U . . .
H30B H 0.3096 -0.2605 -0.1704 0.073 Uiso 1 1 calc R U . . .
H30C H 0.2936 -0.2309 -0.1012 0.073 Uiso 1 1 calc R U . . .
C31 C 0.34735(7) -0.1869(5) 0.1397(2) 0.0502(9) Uani 1 1 d . . . . .
H31 H 0.3422 -0.2969 0.1168 0.060 Uiso 1 1 calc R U . . .
C32 C 0.36657(7) -0.1677(5) 0.1865(2) 0.0562(11) Uani 1 1 d . . . . .
H32 H 0.3757 -0.2660 0.2077 0.067 Uiso 1 1 calc R U . . .
C33 C 0.35220(6) 0.1055(5) 0.16815(19) 0.0431(9) Uani 1 1 d . . . . .
C34 C 0.34997(8) 0.3117(5) 0.1664(2) 0.0608(11) Uani 1 1 d . . . . .
H34A H 0.3411 0.3547 0.2077 0.091 Uiso 1 1 calc R U . . .
H34B H 0.3403 0.3491 0.1256 0.091 Uiso 1 1 calc R U . . .
H34C H 0.3670 0.3668 0.1647 0.091 Uiso 1 1 calc R U . . .
C35 C 0.0000 0.1702(6) -0.1403(3) 0.0383(12) Uani 1 2 d S T P . .
H35 H 0.0000 0.1273 -0.1864 0.046 Uiso 1 2 calc R U P . .
C36 C 0.02238(6) 0.1992(5) -0.10912(17) 0.0383(8) Uani 1 1 d . . . . .
C37 C 0.02292(6) 0.2756(4) -0.04107(15) 0.0311(7) Uani 1 1 d . . . . .
H37 H 0.0386 0.3026 -0.0186 0.037 Uiso 1 1 calc R U . . .
C38 C 0.0000 0.3077(6) -0.0100(2) 0.0339(11) Uani 1 2 d S T P . .
C39 C 0.06676(6) 0.2909(5) -0.13660(18) 0.0373(8) Uani 1 1 d . . . . .
H39 H 0.0671 0.4106 -0.1163 0.045 Uiso 1 1 calc R U . . .
C40 C 0.08595(6) 0.2086(4) -0.16726(17) 0.0363(8) Uani 1 1 d . . . . .
H40 H 0.1025 0.2610 -0.1721 0.044 Uiso 1 1 calc R U . . .
C41 C 0.05470(6) 0.0061(4) -0.17285(16) 0.0338(8) Uani 1 1 d . . . . .
C42 C 0.03971(6) -0.1644(4) -0.18072(16) 0.0372(8) Uani 1 1 d . . . . .
H42A H 0.0279 -0.1505 -0.2194 0.056 Uiso 1 1 calc R U . . .
H42B H 0.0300 -0.1875 -0.1386 0.056 Uiso 1 1 calc R U . . .
H42C H 0.0512 -0.2690 -0.1895 0.056 Uiso 1 1 calc R U . . .
C43 C 0.0000 0.5570(7) 0.0865(3) 0.0503(13) Uani 1 2 d S T P . .
H43 H 0.0000 0.6693 0.0610 0.060 Uiso 1 2 calc R U P . .
C44 C 0.0000 0.5352(7) 0.1522(3) 0.0575(15) Uani 1 2 d S T P . .
H44 H 0.0000 0.6377 0.1828 0.069 Uiso 1 2 calc R U P . .
C45 C 0.0000 0.2541(5) 0.1187(3) 0.0451(13) Uani 1 2 d DS T P . .
C46 C 0.0000 0.0489(5) 0.1187(3) 0.0549(14) Uani 1 2 d DS T P . .
H46A H -0.0048 0.0035 0.0731 0.082 Uiso 0.5 1 calc R U P . .
H46B H -0.0123 0.0036 0.1528 0.082 Uiso 0.5 1 calc R U P . .
H46C H 0.0171 0.0036 0.1303 0.082 Uiso 0.5 1 calc R U P . .
C47 C 0.0000 -0.2159(6) 0.4907(2) 0.0324(10) Uani 1 2 d S T P . .
C48 C 0.02319(5) -0.2370(5) 0.52762(17) 0.0356(8) Uani 1 1 d . . . . .
H48 H 0.0390 -0.2112 0.5057 0.043 Uiso 1 1 calc R U . . .
C49 C 0.02281(5) -0.2956(4) 0.59597(16) 0.0318(7) Uani 1 1 d . . . . .
C50 C 0.0000 -0.3343(6) 0.6288(2) 0.0325(10) Uani 1 2 d S T P . .
H50 H 0.0000 -0.3870 0.6735 0.039 Uiso 1 2 calc R U P . .
C51 C 0.0000 -0.1194(7) 0.3088(3) 0.0587(16) Uani 1 2 d S T P . .
H51 H 0.0000 -0.1546 0.2618 0.070 Uiso 1 2 calc R U P . .
C52 C 0.0000 -0.2312(9) 0.3670(4) 0.0695(17) Uani 1 2 d S T P . .
H52 H 0.0000 -0.3629 0.3649 0.083 Uiso 1 2 calc R U P . .
C53 C 0.0000 0.0462(6) 0.4077(2) 0.0346(11) Uani 1 2 d S T P . .
C54 C 0.0000 0.1989(7) 0.4601(3) 0.0572(15) Uani 1 2 d S T P . .
H54A H -0.0173 0.2150 0.4784 0.086 Uiso 0.5 1 calc R U P . .
H54B H 0.0056 0.3147 0.4384 0.086 Uiso 0.5 1 calc R U P . .
H54C H 0.0117 0.1669 0.4976 0.086 Uiso 0.5 1 calc R U P . .
C55 C 0.05126(7) -0.4926(5) 0.66598(18) 0.0410(8) Uani 1 1 d . . . . .
H55 H 0.0414 -0.6027 0.6621 0.049 Uiso 1 1 calc R U . . .
C56 C 0.07259(6) -0.4771(5) 0.70510(19) 0.0412(8) Uani 1 1 d . . . . .
H56 H 0.0803 -0.5664 0.7344 0.049 Uiso 1 1 calc R U . . .
C57 C 0.06483(5) -0.2047(4) 0.64832(15) 0.0273(7) Uani 1 1 d . . . . .
C58 C 0.06636(6) -0.0122(5) 0.62131(16) 0.0396(8) Uani 1 1 d . . . . .
H58A H 0.0808 0.0522 0.6427 0.059 Uiso 1 1 calc R U . . .
H58B H 0.0505 0.0538 0.6319 0.059 Uiso 1 1 calc R U . . .
H58C H 0.0688 -0.0158 0.5714 0.059 Uiso 1 1 calc R U . . .
C59 C 0.08835(8) 0.8633(6) 0.12834(19) 0.0584(11) Uani 1 1 d . . . . .
H59A H 0.0921 0.9964 0.1299 0.088 Uiso 1 1 d R U . . .
H59B H 0.1040 0.7928 0.1373 0.088 Uiso 1 1 d R U . . .
H59C H 0.0756 0.8332 0.1633 0.088 Uiso 1 1 d R U . . .
C60 C 0.07410(8) 0.9489(5) 0.0013(2) 0.0550(10) Uani 1 1 d . . . . .
H60A H 0.0662 0.8871 -0.0381 0.082 Uiso 1 1 calc R U . . .
H60B H 0.0905 1.0027 -0.0128 0.082 Uiso 1 1 calc R U . . .
H60C H 0.0628 1.0475 0.0179 0.082 Uiso 1 1 calc R U . . .
C61 C 0.07081(7) 0.6460(6) 0.0380(2) 0.0554(10) Uani 1 1 d . . . . .
C62 C 0.07449(8) 0.5007(6) 0.0942(2) 0.0595(11) Uani 1 1 d . . . . .
H62D H 0.0672 0.3823 0.0791 0.089 Uiso 1 1 calc R U . . .
H62E H 0.0659 0.5416 0.1362 0.089 Uiso 1 1 calc R U . . .
H62F H 0.0927 0.4850 0.1034 0.089 Uiso 1 1 calc R U . . .
Co1 Co 0.17926(2) 0.02381(6) 0.20296(2) 0.03172(9) Uani 1 1 d . . . . .
Co2 Co 0.10317(2) -0.14515(6) -0.23828(2) 0.03172(9) Uani 1 1 d . . . . .
Co3 Co 0.0000 0.27607(8) 0.27558(3) 0.03249(15) Uani 1 2 d S T P . .
N1 N 0.24895(5) 0.1676(4) 0.10980(13) 0.0338(6) Uani 1 1 d . . . . .
N2 N 0.21270(5) 0.1280(3) 0.16375(13) 0.0319(6) Uani 1 1 d . . . . .
N3 N 0.33721(5) -0.0143(4) 0.13319(14) 0.0348(6) Uani 1 1 d . . . . .
N4 N 0.37039(4) 0.0173(4) 0.19759(14) 0.0349(6) Uani 1 1 d . . . . .
N5 N 0.30281(5) 0.1438(3) -0.09261(13) 0.0321(6) Uani 1 1 d . . . . .
N6 N 0.30967(4) 0.0908(4) -0.20483(14) 0.0351(6) Uani 1 1 d . . . . .
N7 N 0.04653(5) 0.1754(3) -0.13903(13) 0.0325(6) Uani 1 1 d . . . . .
N8 N 0.07882(5) 0.0318(4) -0.19216(14) 0.0366(7) Uani 1 1 d . . . . .
N9 N 0.0000 0.3662(5) 0.06087(18) 0.0337(9) Uani 1 2 d S T P . .
N10 N 0.0000 0.3620(5) 0.17457(19) 0.0384(10) Uani 1 2 d S T P . .
N11 N 0.0000 -0.1378(5) 0.4253(2) 0.0384(9) Uani 1 2 d S T P . .
N12 N 0.0000 0.0590(5) 0.33768(19) 0.0388(9) Uani 1 2 d S T P . .
N13 N 0.04570(4) -0.3302(4) 0.63277(13) 0.0330(6) Uani 1 1 d . . . . .
N14 N 0.08067(5) -0.2849(4) 0.69020(14) 0.0372(7) Uani 1 1 d . . . . .
N15 N 0.07843(5) 0.8119(4) 0.05688(14) 0.0455(7) Uani 1 1 d . . . . .
N16 N 0.20708(8) 0.4155(6) 0.5696(3) 0.0708(10) Uani 1 1 d . . . . .
O1 O 0.17382(4) -0.2360(3) 0.15590(11) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.16252(4) 0.0066(3) 0.09581(12) 0.0394(5) Uani 1 1 d . . . . .
O3 O 0.12864(4) -0.0868(3) -0.14267(11) 0.0375(5) Uani 1 1 d . . . . .
O4 O 0.11224(4) -0.3502(3) -0.17496(11) 0.0416(6) Uani 1 1 d . . . . .
O5 O 0.13081(5) -0.7578(3) 0.02803(14) 0.0561(7) Uani 1 1 d . . . . .
H5B H 0.1445 -0.8153 0.0380 0.084 Uiso 1 1 d R U . . .
O6 O 0.13843(4) 0.0417(3) 0.23934(12) 0.0388(6) Uani 1 1 d . . . . .
O7 O 0.16268(3) 0.2814(3) 0.22209(11) 0.0308(5) Uani 1 1 d . . . . .
O8 O 0.03128(4) 0.4215(3) 0.30349(11) 0.0369(5) Uani 1 1 d . . . . .
O9 O 0.04355(4) 0.1712(3) 0.24561(12) 0.0460(6) Uani 1 1 d . . . . .
O10 O 0.10779(4) 0.8089(3) 0.31179(13) 0.0510(7) Uani 1 1 d . . . . .
H10C H 0.1144 0.8690 0.2787 0.076 Uiso 1 1 d R U . . .
O11 O 0.06132(5) 0.6114(3) -0.01910(15) 0.0586(7) Uani 1 1 d . . . . .
O12 O 0.20595(6) 0.4258(4) 0.6375(2) 0.0883(10) Uani 1 1 d . . . . .
O13 O 0.18892(7) 0.4182(4) 0.53452(17) 0.0691(8) Uani 1 1 d . . . . .
O14 O 0.22681(6) 0.3792(4) 0.53719(19) 0.0809(9) Uani 1 1 d . . . . .


_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
C1 C2 1.351(4) . ?
C1 C6 1.462(5) . ?
C1 C7 1.531(4) . ?
C2 C3 1.415(4) . ?
C2 H2 0.9500 . ?
C3 O5 1.294(4) . ?
C3 C4 1.325(4) . ?
C4 C5 1.408(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(4) . ?
C5 C8 1.514(5) . ?
C6 H6 0.9500 . ?
C7 O2 1.224(3) . ?
C7 O1 1.285(4) . ?
C7 Co1 2.509(3) . ?
C8 O3 1.241(4) . ?
C8 O4 1.288(4) . ?
C8 Co2 2.502(3) . ?
C9 C14 1.367(4) . ?
C9 C10 1.393(4) . ?
C9 C15 1.504(4) . ?
C10 C11 1.411(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(4) . ?
C11 C16 1.481(4) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 O10 1.293(4) . ?
C13 C14 1.409(4) . ?
C14 H14 0.9500 . ?
C15 O6 1.217(4) . ?
C15 O7 1.282(4) . ?
C15 Co1 2.502(3) . ?
C16 O8 1.253(4) . ?
C16 O9 1.278(4) . ?
C17 C18 1.357(4) . ?
C17 C22 1.418(4) . ?
C17 N1 1.434(4) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.411(5) . ?
C19 N3 1.422(4) . ?
C20 C21 1.356(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.365(4) . ?
C21 N5 1.451(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.307(4) . ?
C23 N1 1.428(4) . ?
C23 H23 0.9500 . ?
C24 N2 1.455(4) . ?
C24 H24 0.9500 . ?
C25 N2 1.248(4) . ?
C25 N1 1.385(4) . ?
C25 C26 1.487(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.351(5) . ?
C27 N5 1.446(4) . ?
C27 H27 0.9500 . ?
C28 N6 1.379(4) . ?
C28 H28 0.9500 . ?
C29 N5 1.335(4) . ?
C29 N6 1.363(4) . ?
C29 C30 1.543(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N3 1.360(4) . ?
C31 C32 1.365(5) . ?
C31 H31 0.9500 . ?
C32 N4 1.366(4) . ?
C32 H32 0.9500 . ?
C33 N4 1.282(4) . ?
C33 N3 1.352(4) . ?
C33 C34 1.492(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.338(4) . ?
C35 C36 1.338(4) 3 ?
C35 H35 0.9500 . ?
C36 N7 1.405(4) . ?
C36 C37 1.435(4) . ?
C37 C38 1.366(4) . ?
C37 H37 0.9500 . ?
C38 C37 1.366(4) 3 ?
C38 N9 1.443(6) . ?
C39 C40 1.312(4) . ?
C39 N7 1.350(4) . ?
C39 H39 0.9500 . ?
C40 N8 1.414(4) . ?
C40 H40 0.9500 . ?
C41 N8 1.333(4) . ?
C41 N7 1.452(4) . ?
C41 C42 1.467(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.289(8) . ?
C43 N9 1.464(6) . ?
C43 H43 0.9500 . ?
C44 N10 1.323(6) . ?
C44 H44 0.9500 . ?
C45 N10 1.337(6) . ?
C45 N9 1.386(6) . ?
C45 C46 1.480(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 N11 1.392(6) . ?
C47 C48 1.420(4) 3 ?
C47 C48 1.421(4) . ?
C48 C49 1.396(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.385(4) . ?
C49 N13 1.421(4) . ?
C50 C49 1.384(4) 3 ?
C50 H50 0.9500 . ?
C51 C52 1.389(8) . ?
C51 N12 1.404(6) . ?
C51 H51 0.9500 . ?
C52 N11 1.322(8) . ?
C52 H52 0.9500 . ?
C53 N12 1.367(6) . ?
C53 N11 1.370(6) . ?
C53 C54 1.500(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.358(5) . ?
C55 N13 1.369(4) . ?
C55 H55 0.9500 . ?
C56 N14 1.478(4) . ?
C56 H56 0.9500 . ?
C57 N14 1.300(4) . ?
C57 N13 1.385(4) . ?
C57 C58 1.486(5) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 N15 1.531(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 N15 1.483(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O11 1.243(4) . ?
C61 N15 1.314(5) . ?
C61 C62 1.528(6) . ?
C62 H62D 0.9800 . ?
C62 H62E 0.9800 . ?
C62 H62F 0.9800 . ?
Co1 N2 2.055(2) . ?
Co1 N6 2.060(3) 2 ?
Co1 O7 2.085(2) . ?
Co1 O1 2.105(2) . ?
Co1 O6 2.260(2) . ?
Co1 O2 2.267(2) . ?
Co2 O4 1.983(2) . ?
Co2 N8 2.017(3) . ?
Co2 N4 2.081(3) 2_554 ?
Co2 N14 2.085(3) 1_554 ?
Co2 O3 2.330(2) . ?
Co3 N12 1.978(4) . ?
Co3 O8 2.022(2) . ?
Co3 O8 2.022(2) 3 ?
Co3 N10 2.062(4) . ?
N4 Co2 2.081(3) 2 ?
N6 Co1 2.060(3) 2_554 ?
N14 Co2 2.085(3) 1_556 ?
N16 O13 1.172(5) . ?
N16 O14 1.241(5) . ?
N16 O12 1.326(5) . ?
O5 H5B 0.8499 . ?
O10 H10C 0.8500 . ?

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
C2 C1 C6 121.9(3) . . ?
C2 C1 C7 120.1(3) . . ?
C6 C1 C7 118.0(3) . . ?
C1 C2 C3 117.7(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
O5 C3 C4 117.5(3) . . ?
O5 C3 C2 120.5(3) . . ?
C4 C3 C2 121.5(3) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 C8 117.9(3) . . ?
C4 C5 C8 121.0(3) . . ?
C5 C6 C1 116.9(3) . . ?
C5 C6 H6 121.5 . . ?
C1 C6 H6 121.5 . . ?
O2 C7 O1 121.2(3) . . ?
O2 C7 C1 121.1(3) . . ?
O1 C7 C1 117.5(3) . . ?
O2 C7 Co1 64.40(16) . . ?
O1 C7 Co1 56.98(15) . . ?
C1 C7 Co1 170.4(2) . . ?
O3 C8 O4 118.9(3) . . ?
O3 C8 C5 118.6(3) . . ?
O4 C8 C5 122.5(3) . . ?
O3 C8 Co2 67.53(17) . . ?
O4 C8 Co2 51.79(15) . . ?
C5 C8 Co2 170.6(2) . . ?
C14 C9 C10 121.0(3) . . ?
C14 C9 C15 121.0(3) . . ?
C10 C9 C15 118.0(3) . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 C16 119.1(3) . . ?
C10 C11 C16 120.9(3) . . ?
C11 C12 C13 121.1(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
O10 C13 C12 117.5(3) . . ?
O10 C13 C14 123.3(3) . . ?
C12 C13 C14 119.2(3) . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O6 C15 O7 120.7(3) . . ?
O6 C15 C9 121.9(3) . . ?
O7 C15 C9 117.4(3) . . ?
O6 C15 Co1 64.37(16) . . ?
O7 C15 Co1 56.34(14) . . ?
C9 C15 Co1 173.4(2) . . ?
O8 C16 O9 122.9(3) . . ?
O8 C16 C11 119.3(3) . . ?
O9 C16 C11 117.6(3) . . ?
C18 C17 C22 120.4(3) . . ?
C18 C17 N1 121.9(3) . . ?
C22 C17 N1 117.7(3) . . ?
C17 C18 C19 120.4(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 N3 117.9(3) . . ?
C20 C19 N3 121.7(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 123.4(3) . . ?
C20 C21 N5 118.6(3) . . ?
C22 C21 N5 117.8(3) . . ?
C21 C22 C17 117.6(3) . . ?
C21 C22 H22 121.2 . . ?
C17 C22 H22 121.2 . . ?
C24 C23 N1 105.1(3) . . ?
C24 C23 H23 127.5 . . ?
N1 C23 H23 127.5 . . ?
C23 C24 N2 110.6(3) . . ?
C23 C24 H24 124.7 . . ?
N2 C24 H24 124.7 . . ?
N2 C25 N1 112.6(3) . . ?
N2 C25 C26 126.7(3) . . ?
N1 C25 C26 120.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N5 103.4(3) . . ?
C28 C27 H27 128.3 . . ?
N5 C27 H27 128.3 . . ?
C27 C28 N6 113.8(3) . . ?
C27 C28 H28 123.1 . . ?
N6 C28 H28 123.1 . . ?
N5 C29 N6 112.8(3) . . ?
N5 C29 C30 123.9(3) . . ?
N6 C29 C30 122.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C32 105.0(3) . . ?
N3 C31 H31 127.5 . . ?
C32 C31 H31 127.5 . . ?
C31 C32 N4 108.2(3) . . ?
C31 C32 H32 125.9 . . ?
N4 C32 H32 125.9 . . ?
N4 C33 N3 109.9(3) . . ?
N4 C33 C34 124.2(3) . . ?
N3 C33 C34 125.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C36 122.7(4) . 3 ?
C36 C35 H35 118.7 . . ?
C36 C35 H35 118.7 3 . ?
C35 C36 N7 125.7(3) . . ?
C35 C36 C37 119.7(3) . . ?
N7 C36 C37 114.3(3) . . ?
C38 C37 C36 117.2(3) . . ?
C38 C37 H37 121.4 . . ?
C36 C37 H37 121.4 . . ?
C37 C38 C37 123.4(4) . 3 ?
C37 C38 N9 118.2(2) . . ?
C37 C38 N9 118.2(2) 3 . ?
C40 C39 N7 108.0(3) . . ?
C40 C39 H39 126.0 . . ?
N7 C39 H39 126.0 . . ?
C39 C40 N8 111.1(3) . . ?
C39 C40 H40 124.4 . . ?
N8 C40 H40 124.4 . . ?
N8 C41 N7 106.9(2) . . ?
N8 C41 C42 126.6(3) . . ?
N7 C41 C42 126.4(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N9 102.9(5) . . ?
C44 C43 H43 128.6 . . ?
N9 C43 H43 128.6 . . ?
C43 C44 N10 116.2(5) . . ?
C43 C44 H44 121.9 . . ?
N10 C44 H44 121.9 . . ?
N10 C45 N9 108.8(3) . . ?
N10 C45 C46 125.6(5) . . ?
N9 C45 C46 125.7(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 C48 120.4(2) . 3 ?
N11 C47 C48 120.4(2) . . ?
C48 C47 C48 117.8(4) 3 . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C50 C49 C48 120.9(3) . . ?
C50 C49 N13 117.6(3) . . ?
C48 C49 N13 121.4(3) . . ?
C49 C50 C49 119.6(4) 3 . ?
C49 C50 H50 120.2 3 . ?
C49 C50 H50 120.2 . . ?
C52 C51 N12 101.9(5) . . ?
C52 C51 H51 129.0 . . ?
N12 C51 H51 129.0 . . ?
N11 C52 C51 113.9(5) . . ?
N11 C52 H52 123.1 . . ?
C51 C52 H52 123.1 . . ?
N12 C53 N11 108.4(4) . . ?
N12 C53 C54 128.9(4) . . ?
N11 C53 C54 122.7(4) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N13 111.7(3) . . ?
C56 C55 H55 124.2 . . ?
N13 C55 H55 124.2 . . ?
C55 C56 N14 101.7(3) . . ?
C55 C56 H56 129.1 . . ?
N14 C56 H56 129.1 . . ?
N14 C57 N13 108.0(3) . . ?
N14 C57 C58 127.1(3) . . ?
N13 C57 C58 124.9(3) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N15 C59 H59A 109.6 . . ?
N15 C59 H59B 108.6 . . ?
H59A C59 H59B 109.5 . . ?
N15 C59 H59C 110.2 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N15 C60 H60A 109.5 . . ?
N15 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N15 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O11 C61 N15 123.7(4) . . ?
O11 C61 C62 123.6(4) . . ?
N15 C61 C62 112.6(3) . . ?
C61 C62 H62D 109.5 . . ?
C61 C62 H62E 109.5 . . ?
H62D C62 H62E 109.5 . . ?
C61 C62 H62F 109.5 . . ?
H62D C62 H62F 109.5 . . ?
H62E C62 H62F 109.5 . . ?
N2 Co1 N6 103.27(10) . 2 ?
N2 Co1 O7 95.55(9) . . ?
N6 Co1 O7 108.63(9) 2 . ?
N2 Co1 O1 106.22(9) . . ?
N6 Co1 O1 93.47(10) 2 . ?
O7 Co1 O1 144.52(8) . . ?
N2 Co1 O6 154.76(9) . . ?
N6 Co1 O6 90.98(9) 2 . ?
O7 Co1 O6 59.84(7) . . ?
O1 Co1 O6 93.37(8) . . ?
N2 Co1 O2 90.50(9) . . ?
N6 Co1 O2 152.80(9) 2 . ?
O7 Co1 O2 92.96(8) . . ?
O1 Co1 O2 59.89(8) . . ?
O6 Co1 O2 85.67(8) . . ?
N2 Co1 C15 126.13(11) . . ?
N6 Co1 C15 100.98(10) 2 . ?
O7 Co1 C15 30.79(9) . . ?
O1 Co1 C15 119.46(10) . . ?
O6 Co1 C15 29.06(9) . . ?
O2 Co1 C15 89.04(9) . . ?
N2 Co1 C7 100.62(10) . . ?
N6 Co1 C7 123.88(11) 2 . ?
O7 Co1 C7 118.62(9) . . ?
O1 Co1 C7 30.79(9) . . ?
O6 Co1 C7 88.02(9) . . ?
O2 Co1 C7 29.15(8) . . ?
C15 Co1 C7 104.35(11) . . ?
O4 Co2 N8 110.31(10) . . ?
O4 Co2 N4 122.91(10) . 2_554 ?
N8 Co2 N4 114.14(11) . 2_554 ?
O4 Co2 N14 100.99(10) . 1_554 ?
N8 Co2 N14 104.15(10) . 1_554 ?
N4 Co2 N14 100.98(11) 2_554 1_554 ?
O4 Co2 O3 60.02(8) . . ?
N8 Co2 O3 83.87(9) . . ?
N4 Co2 O3 91.00(9) 2_554 . ?
N14 Co2 O3 161.01(9) 1_554 . ?
O4 Co2 C8 30.68(10) . . ?
N8 Co2 C8 95.67(11) . . ?
N4 Co2 C8 110.46(11) 2_554 . ?
N14 Co2 C8 131.53(11) 1_554 . ?
O3 Co2 C8 29.50(9) . . ?
N12 Co3 O8 104.24(9) . . ?
N12 Co3 O8 104.24(9) . 3 ?
O8 Co3 O8 108.51(12) . 3 ?
N12 Co3 N10 145.17(16) . . ?
O8 Co3 N10 95.77(9) . . ?
O8 Co3 N10 95.77(9) 3 . ?
C25 N1 C23 106.1(2) . . ?
C25 N1 C17 128.9(3) . . ?
C23 N1 C17 124.9(3) . . ?
C25 N2 C24 105.5(2) . . ?
C25 N2 Co1 131.5(2) . . ?
C24 N2 Co1 122.43(19) . . ?
C33 N3 C31 108.1(3) . . ?
C33 N3 C19 125.8(3) . . ?
C31 N3 C19 125.6(3) . . ?
C33 N4 C32 107.7(3) . . ?
C33 N4 Co2 123.0(2) . 2 ?
C32 N4 Co2 128.7(2) . 2 ?
C29 N5 C27 106.9(2) . . ?
C29 N5 C21 127.1(2) . . ?
C27 N5 C21 126.0(2) . . ?
C29 N6 C28 103.0(3) . . ?
C29 N6 Co1 131.4(2) . 2_554 ?
C28 N6 Co1 124.7(2) . 2_554 ?
C39 N7 C36 128.3(3) . . ?
C39 N7 C41 107.6(3) . . ?
C36 N7 C41 123.9(3) . . ?
C41 N8 C40 106.3(3) . . ?
C41 N8 Co2 129.7(2) . . ?
C40 N8 Co2 123.7(2) . . ?
C45 N9 C38 127.4(4) . . ?
C45 N9 C43 105.7(3) . . ?
C38 N9 C43 126.9(4) . . ?
C44 N10 C45 106.3(4) . . ?
C44 N10 Co3 126.7(3) . . ?
C45 N10 Co3 127.0(3) . . ?
C52 N11 C53 106.2(4) . . ?
C52 N11 C47 125.5(4) . . ?
C53 N11 C47 128.3(4) . . ?
C53 N12 C51 109.7(4) . . ?
C53 N12 Co3 131.6(3) . . ?
C51 N12 Co3 118.7(3) . . ?
C55 N13 C57 107.5(3) . . ?
C55 N13 C49 124.6(3) . . ?
C57 N13 C49 127.5(3) . . ?
C57 N14 C56 110.9(2) . . ?
C57 N14 Co2 124.5(2) . 1_556 ?
C56 N14 Co2 119.0(2) . 1_556 ?
C61 N15 C60 110.8(3) . . ?
C61 N15 C59 125.4(3) . . ?
C60 N15 C59 123.7(3) . . ?
O13 N16 O14 112.6(5) . . ?
O13 N16 O12 123.0(4) . . ?
O14 N16 O12 123.8(4) . . ?
C7 O1 Co1 92.23(18) . . ?
C7 O2 Co1 86.45(18) . . ?
C8 O3 Co2 82.98(19) . . ?
C8 O4 Co2 97.5(2) . . ?
C3 O5 H5B 108.7 . . ?
C15 O6 Co1 86.57(17) . . ?
C15 O7 Co1 92.88(18) . . ?
C16 O8 Co3 100.07(19) . . ?
C13 O10 H10C 109.1 . . ?

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
C6 C1 C2 C3 -2.1(5) . . . . ?
C7 C1 C2 C3 179.6(3) . . . . ?
C1 C2 C3 O5 -174.0(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
O5 C3 C4 C5 177.5(3) . . . . ?
C2 C3 C4 C5 4.9(5) . . . . ?
C3 C4 C5 C6 -4.5(5) . . . . ?
C3 C4 C5 C8 177.7(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C8 C5 C6 C1 178.7(3) . . . . ?
C2 C1 C6 C5 2.4(5) . . . . ?
C7 C1 C6 C5 -179.2(3) . . . . ?
C2 C1 C7 O2 -166.4(3) . . . . ?
C6 C1 C7 O2 15.1(5) . . . . ?
C2 C1 C7 O1 9.3(4) . . . . ?
C6 C1 C7 O1 -169.1(3) . . . . ?
C6 C5 C8 O3 2.5(4) . . . . ?
C4 C5 C8 O3 -179.6(3) . . . . ?
C6 C5 C8 O4 -176.6(3) . . . . ?
C4 C5 C8 O4 1.3(5) . . . . ?
C14 C9 C10 C11 -3.0(5) . . . . ?
C15 C9 C10 C11 176.3(3) . . . . ?
C9 C10 C11 C12 1.6(4) . . . . ?
C9 C10 C11 C16 177.4(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C16 C11 C12 C13 -175.4(3) . . . . ?
C11 C12 C13 O10 -178.4(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C10 C9 C14 C13 2.2(5) . . . . ?
C15 C9 C14 C13 -177.1(3) . . . . ?
O10 C13 C14 C9 176.8(3) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C14 C9 C15 O6 164.4(3) . . . . ?
C10 C9 C15 O6 -14.9(5) . . . . ?
C14 C9 C15 O7 -17.9(5) . . . . ?
C10 C9 C15 O7 162.9(3) . . . . ?
C12 C11 C16 O8 -11.6(4) . . . . ?
C10 C11 C16 O8 172.5(3) . . . . ?
C12 C11 C16 O9 162.4(3) . . . . ?
C10 C11 C16 O9 -13.5(4) . . . . ?
C22 C17 C18 C19 0.6(5) . . . . ?
N1 C17 C18 C19 -180.0(3) . . . . ?
C17 C18 C19 C20 -1.0(5) . . . . ?
C17 C18 C19 N3 176.1(3) . . . . ?
C18 C19 C20 C21 0.6(5) . . . . ?
N3 C19 C20 C21 -176.3(3) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C19 C20 C21 N5 176.7(3) . . . . ?
C20 C21 C22 C17 -0.4(5) . . . . ?
N5 C21 C22 C17 -177.0(3) . . . . ?
C18 C17 C22 C21 0.0(5) . . . . ?
N1 C17 C22 C21 -179.4(3) . . . . ?
N1 C23 C24 N2 2.6(4) . . . . ?
N5 C27 C28 N6 0.9(4) . . . . ?
N3 C31 C32 N4 -10.4(4) . . . . ?
C36 C35 C36 N7 -178.6(3) 3 . . . ?
C36 C35 C36 C37 -4.1(7) 3 . . . ?
C35 C36 C37 C38 2.8(5) . . . . ?
N7 C36 C37 C38 178.0(3) . . . . ?
C36 C37 C38 C37 -1.8(7) . . . 3 ?
C36 C37 C38 N9 173.7(3) . . . . ?
N7 C39 C40 N8 0.5(4) . . . . ?
N9 C43 C44 N10 0.000(1) . . . . ?
N11 C47 C48 C49 172.7(4) . . . . ?
C48 C47 C48 C49 6.5(6) 3 . . . ?
C47 C48 C49 C50 0.2(5) . . . . ?
C47 C48 C49 N13 175.6(3) . . . . ?
C48 C49 C50 C49 -7.0(6) . . . 3 ?
N13 C49 C50 C49 177.4(2) . . . 3 ?
N12 C51 C52 N11 0.000(1) . . . . ?
N13 C55 C56 N14 -2.4(4) . . . . ?
N2 C25 N1 C23 4.2(4) . . . . ?
C26 C25 N1 C23 177.6(3) . . . . ?
N2 C25 N1 C17 -179.5(3) . . . . ?
C26 C25 N1 C17 -6.1(5) . . . . ?
C24 C23 N1 C25 -4.0(4) . . . . ?
C24 C23 N1 C17 179.6(3) . . . . ?
C18 C17 N1 C25 -60.3(4) . . . . ?
C22 C17 N1 C25 119.2(3) . . . . ?
C18 C17 N1 C23 115.4(4) . . . . ?
C22 C17 N1 C23 -65.2(4) . . . . ?
N1 C25 N2 C24 -2.6(3) . . . . ?
C26 C25 N2 C24 -175.5(3) . . . . ?
N1 C25 N2 Co1 168.5(2) . . . . ?
C26 C25 N2 Co1 -4.4(5) . . . . ?
C23 C24 N2 C25 -0.1(4) . . . . ?
C23 C24 N2 Co1 -172.2(2) . . . . ?
N4 C33 N3 C31 -2.1(4) . . . . ?
C34 C33 N3 C31 171.1(4) . . . . ?
N4 C33 N3 C19 -174.0(3) . . . . ?
C34 C33 N3 C19 -0.8(6) . . . . ?
C32 C31 N3 C33 7.7(4) . . . . ?
C32 C31 N3 C19 179.7(3) . . . . ?
C18 C19 N3 C33 -82.6(4) . . . . ?
C20 C19 N3 C33 94.4(4) . . . . ?
C18 C19 N3 C31 106.8(4) . . . . ?
C20 C19 N3 C31 -76.2(4) . . . . ?
N3 C33 N4 C32 -4.5(4) . . . . ?
C34 C33 N4 C32 -177.8(4) . . . . ?
N3 C33 N4 Co2 -176.3(2) . . . 2 ?
C34 C33 N4 Co2 10.4(5) . . . 2 ?
C31 C32 N4 C33 9.4(4) . . . . ?
C31 C32 N4 Co2 -179.4(3) . . . 2 ?
N6 C29 N5 C27 -2.2(4) . . . . ?
C30 C29 N5 C27 -175.3(3) . . . . ?
N6 C29 N5 C21 179.2(3) . . . . ?
C30 C29 N5 C21 6.1(5) . . . . ?
C28 C27 N5 C29 0.8(4) . . . . ?
C28 C27 N5 C21 179.4(3) . . . . ?
C20 C21 N5 C29 66.1(4) . . . . ?
C22 C21 N5 C29 -117.1(3) . . . . ?
C20 C21 N5 C27 -112.2(4) . . . . ?
C22 C21 N5 C27 64.6(4) . . . . ?
N5 C29 N6 C28 2.7(4) . . . . ?
C30 C29 N6 C28 175.8(3) . . . . ?
N5 C29 N6 Co1 172.6(2) . . . 2_554 ?
C30 C29 N6 Co1 -14.2(5) . . . 2_554 ?
C27 C28 N6 C29 -2.2(4) . . . . ?
C27 C28 N6 Co1 -173.0(2) . . . 2_554 ?
C40 C39 N7 C36 175.6(3) . . . . ?
C40 C39 N7 C41 1.6(4) . . . . ?
C35 C36 N7 C39 133.7(4) . . . . ?
C37 C36 N7 C39 -41.1(5) . . . . ?
C35 C36 N7 C41 -53.2(5) . . . . ?
C37 C36 N7 C41 132.0(3) . . . . ?
N8 C41 N7 C39 -3.2(3) . . . . ?
C42 C41 N7 C39 173.6(3) . . . . ?
N8 C41 N7 C36 -177.5(3) . . . . ?
C42 C41 N7 C36 -0.7(5) . . . . ?
N7 C41 N8 C40 3.4(3) . . . . ?
C42 C41 N8 C40 -173.5(3) . . . . ?
N7 C41 N8 Co2 177.2(2) . . . . ?
C42 C41 N8 Co2 0.3(5) . . . . ?
C39 C40 N8 C41 -2.6(4) . . . . ?
C39 C40 N8 Co2 -176.8(2) . . . . ?
N10 C45 N9 C38 180.000(1) . . . . ?
C46 C45 N9 C38 0.000(1) . . . . ?
N10 C45 N9 C43 0.000(1) . . . . ?
C46 C45 N9 C43 180.000(1) . . . . ?
C37 C38 N9 C45 -87.9(4) . . . . ?
C37 C38 N9 C45 87.9(4) 3 . . . ?
C37 C38 N9 C43 92.1(4) . . . . ?
C37 C38 N9 C43 -92.1(4) 3 . . . ?
C44 C43 N9 C45 0.000(1) . . . . ?
C44 C43 N9 C38 180.000(1) . . . . ?
C43 C44 N10 C45 0.000(1) . . . . ?
C43 C44 N10 Co3 180.000(1) . . . . ?
N9 C45 N10 C44 0.000(1) . . . . ?
C46 C45 N10 C44 180.000(1) . . . . ?
N9 C45 N10 Co3 180.000(0) . . . . ?
C46 C45 N10 Co3 0.000(1) . . . . ?
C51 C52 N11 C53 0.000(1) . . . . ?
C51 C52 N11 C47 180.000(1) . . . . ?
N12 C53 N11 C52 0.000(1) . . . . ?
C54 C53 N11 C52 180.000(1) . . . . ?
N12 C53 N11 C47 180.000(1) . . . . ?
C54 C53 N11 C47 0.000(2) . . . . ?
C48 C47 N11 C52 -97.1(4) 3 . . . ?
C48 C47 N11 C52 97.1(4) . . . . ?
C48 C47 N11 C53 82.9(4) 3 . . . ?
C48 C47 N11 C53 -82.9(4) . . . . ?
N11 C53 N12 C51 0.000(1) . . . . ?
C54 C53 N12 C51 180.000(1) . . . . ?
N11 C53 N12 Co3 180.000(1) . . . . ?
C54 C53 N12 Co3 0.000(2) . . . . ?
C52 C51 N12 C53 0.000(1) . . . . ?
C52 C51 N12 Co3 180.000(1) . . . . ?
C56 C55 N13 C57 2.7(4) . . . . ?
C56 C55 N13 C49 -170.8(3) . . . . ?
N14 C57 N13 C55 -1.7(3) . . . . ?
C58 C57 N13 C55 178.6(3) . . . . ?
N14 C57 N13 C49 171.6(3) . . . . ?
C58 C57 N13 C49 -8.1(5) . . . . ?
C50 C49 N13 C55 50.0(4) . . . . ?
C48 C49 N13 C55 -125.7(3) . . . . ?
C50 C49 N13 C57 -122.3(3) . . . . ?
C48 C49 N13 C57 62.1(4) . . . . ?
N13 C57 N14 C56 0.3(3) . . . . ?
C58 C57 N14 C56 179.9(3) . . . . ?
N13 C57 N14 Co2 -152.7(2) . . . 1_556 ?
C58 C57 N14 Co2 26.9(4) . . . 1_556 ?
C55 C56 N14 C57 1.3(4) . . . . ?
C55 C56 N14 Co2 155.9(2) . . . 1_556 ?
O11 C61 N15 C60 0.0(5) . . . . ?
C62 C61 N15 C60 -179.0(3) . . . . ?
O11 C61 N15 C59 175.2(4) . . . . ?
C62 C61 N15 C59 -3.9(5) . . . . ?
O2 C7 O1 Co1 4.9(3) . . . . ?
C1 C7 O1 Co1 -170.8(2) . . . . ?
O1 C7 O2 Co1 -4.5(3) . . . . ?
C1 C7 O2 Co1 171.0(3) . . . . ?
O4 C8 O3 Co2 7.1(3) . . . . ?
C5 C8 O3 Co2 -172.0(3) . . . . ?
O3 C8 O4 Co2 -8.4(3) . . . . ?
C5 C8 O4 Co2 170.8(2) . . . . ?
O7 C15 O6 Co1 -0.2(3) . . . . ?
C9 C15 O6 Co1 177.5(3) . . . . ?
O6 C15 O7 Co1 0.2(3) . . . . ?
C9 C15 O7 Co1 -177.6(3) . . . . ?
O9 C16 O8 Co3 -0.7(3) . . . . ?
C11 C16 O8 Co3 173.0(2) . . . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.043

_shelxl_version_number           2014-3



####################################################################### 
# 
# 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_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1947877'
loop_
_audit_author_name
_audit_author_address
'Wang Jun'
;Yancheng teacher university
China
;
_audit_update_record             
;
2019-08-17 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H14 Co N4 O4'
_chemical_formula_weight         397.25

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

_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+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   33.563(19)
_cell_length_b                   12.204(4)
_cell_length_c                   10.119(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4145(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9770
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      27.57

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.854
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81015
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4853
_reflns_number_gt                4531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²+8.0281P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4853
_refine_ls_number_parameters     259
_refine_ls_number_restraints     751
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.003
_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 0.43823(2) 0.55462(3) 0.59489(10) 0.02266(13) Uani 1 1 d . U . . .
N1 N 0.48448(8) 0.16970(19) 0.0966(5) 0.0210(5) Uani 1 1 d . U . . .
H1AA H 0.4996 0.1572 0.1672 0.025 Uiso 1 1 calc R U . . .
H1AB H 0.4996 0.1589 0.0254 0.025 Uiso 1 1 calc R U . . .
O1 O 0.44080(12) 0.6064(4) -0.1489(4) 0.0369(11) Uani 1 1 d . U . . .
C1 C 0.47226(8) 0.2828(2) 0.0986(5) 0.0170(5) Uani 1 1 d . U . . .
O2 O 0.45148(15) 0.4529(3) -0.2562(4) 0.0301(9) Uani 1 1 d . U . . .
C2 C 0.46642(13) 0.3371(4) -0.0216(4) 0.0160(8) Uani 1 1 d . U . . .
H2 H 0.4706 0.3006 -0.1010 0.019 Uiso 1 1 calc R U . . .
N2 N 0.38227(9) 0.6176(3) 0.6023(5) 0.0324(6) Uani 1 1 d . U . . .
O3 O 0.43704(13) 0.6021(4) 0.3511(4) 0.0391(12) Uani 1 1 d . U . . .
N3 N 0.32247(11) 0.6671(4) 0.6627(4) 0.0393(9) Uani 1 1 d . U . . .
C3 C 0.45428(15) 0.4470(4) -0.0215(5) 0.0192(10) Uani 1 1 d . U . . .
C6 C 0.46468(14) 0.3362(4) 0.2165(4) 0.0209(9) Uani 1 1 d . U . . .
H6 H 0.4678 0.2992 0.2961 0.025 Uiso 1 1 calc R U . . .
C5 C 0.45235(16) 0.4456(4) 0.2163(5) 0.0189(10) Uani 1 1 d . U . . .
C4 C 0.44725(9) 0.5003(2) 0.0992(6) 0.0207(5) Uani 1 1 d . U . . .
H4 H 0.4391 0.5732 0.0998 0.025 Uiso 1 1 calc R U . . .
O4 O 0.45071(15) 0.4459(3) 0.4514(4) 0.0293(9) Uani 1 1 d . U . . .
C7 C 0.44604(17) 0.4999(5) 0.3471(5) 0.0225(10) Uani 1 1 d . U . . .
C9 C 0.35269(14) 0.5947(4) 0.6825(5) 0.0381(9) Uani 1 1 d . U . . .
C8 C 0.44849(18) 0.5091(5) -0.1487(4) 0.0215(9) Uani 1 1 d . U . . .
C10 C 0.37088(15) 0.7052(5) 0.5279(6) 0.0518(13) Uani 1 1 d . U . . .
H10 H 0.3862 0.7380 0.4624 0.062 Uiso 1 1 calc R U . . .
C11 C 0.33332(15) 0.7378(5) 0.5642(5) 0.0552(14) Uani 1 1 d . U . . .
H11 H 0.3185 0.7954 0.5295 0.066 Uiso 1 1 calc R U . . .
C12 C 0.3497(2) 0.5023(6) 0.7765(7) 0.0713(19) Uani 1 1 d . U . . .
H12A H 0.3221 0.4871 0.7943 0.107 Uiso 1 1 calc R U . . .
H12B H 0.3629 0.5213 0.8574 0.107 Uiso 1 1 calc R U . . .
H12C H 0.3620 0.4386 0.7389 0.107 Uiso 1 1 calc R U . . .
C13 C 0.2500 0.6633(6) 0.6633(7) 0.0384(13) Uani 1 2 d S TU P . .
H13 H 0.2500 0.6519 0.5725 0.046 Uiso 1 2 calc R U P . .
C14 C 0.28567(15) 0.6724(5) 0.7355(5) 0.0433(10) Uani 1 1 d . U . . .
C15 C 0.28626(17) 0.6929(5) 0.8681(5) 0.0502(12) Uani 1 1 d . U . . .
H15 H 0.3103 0.6992 0.9132 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2500 0.7043(8) 0.9346(8) 0.0589(18) Uani 1 2 d S TU P . .
N4 N 0.2441(3) 0.7332(8) 1.0698(5) 0.066(3) Uani 0.5 1 d DG U P A -1
C17 C 0.2706(2) 0.8072(8) 1.1330(8) 0.071(3) Uani 0.5 1 d DG U P A -1
H17 H 0.2916 0.8445 1.0930 0.085 Uiso 0.5 1 calc R U P A -1
C18 C 0.2595(3) 0.8143(10) 1.2682(8) 0.078(3) Uani 0.5 1 d DG U P A -1
H18 H 0.2719 0.8571 1.3322 0.093 Uiso 0.5 1 calc R U P A -1
N5 N 0.2262(3) 0.7447(10) 1.2884(6) 0.086(3) Uani 0.5 1 d DG U P A -1
C19 C 0.2167(2) 0.6946(7) 1.1658(8) 0.073(3) Uani 0.5 1 d DG U P A -1
C20 C 0.1829(4) 0.6158(12) 1.1474(16) 0.091(4) Uani 0.5 1 d D U P A -1
H20A H 0.1587 0.6557 1.1329 0.137 Uiso 0.5 1 calc R U P A -1
H20B H 0.1803 0.5712 1.2251 0.137 Uiso 0.5 1 calc R U P A -1
H20C H 0.1882 0.5698 1.0724 0.137 Uiso 0.5 1 calc R U P A -1


_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 O2 2.002(4) 1_556 ?
Co1 O4 2.011(4) . ?
Co1 N2 2.031(3) . ?
Co1 N1 2.093(3) 5 ?
N1 C1 1.440(3) . ?
N1 Co1 2.093(3) 5_544 ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
O1 C8 1.215(9) . ?
C1 C6 1.383(7) . ?
C1 C2 1.399(7) . ?
O2 C8 1.290(7) . ?
O2 Co1 2.002(4) 1_554 ?
C2 C3 1.401(6) . ?
C2 H2 0.9300 . ?
N2 C9 1.313(6) . ?
N2 C10 1.363(6) . ?
O3 C7 1.284(9) . ?
N3 C9 1.360(6) . ?
N3 C11 1.368(6) . ?
N3 C14 1.439(6) . ?
C3 C4 1.405(7) . ?
C3 C8 1.506(7) . ?
C6 C5 1.398(7) . ?
C6 H6 0.9300 . ?
C5 C4 1.371(8) . ?
C5 C7 1.495(7) . ?
C4 H4 0.9300 . ?
O4 C7 1.254(7) . ?
C9 C12 1.479(7) . ?
C10 C11 1.372(7) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.407(6) . ?
C13 C14 1.407(6) 4 ?
C13 H13 0.9300 . ?
C14 C15 1.365(8) . ?
C15 C16 1.398(7) . ?
C15 H15 0.9300 . ?
C16 C15 1.398(7) 4 ?
C16 N4 1.426(9) . ?
N4 C17 1.4200 . ?
N4 C19 1.4200 . ?
C17 C18 1.4200 . ?
C17 H17 0.9300 . ?
C18 N5 1.4200 . ?
C18 H18 0.9300 . ?
N5 C19 1.4200 . ?
C19 C20 1.496(11) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
O2 Co1 O4 95.05(10) 1_556 . ?
O2 Co1 N2 114.36(19) 1_556 . ?
O4 Co1 N2 117.94(19) . . ?
O2 Co1 N1 104.19(17) 1_556 5 ?
O4 Co1 N1 107.11(17) . 5 ?
N2 Co1 N1 115.58(12) . 5 ?
C1 N1 Co1 115.58(18) . 5_544 ?
C1 N1 H1AA 108.4 . . ?
Co1 N1 H1AA 108.4 5_544 . ?
C1 N1 H1AB 108.4 . . ?
Co1 N1 H1AB 108.4 5_544 . ?
H1AA N1 H1AB 107.4 . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 N1 121.1(5) . . ?
C2 C1 N1 118.8(4) . . ?
C8 O2 Co1 106.7(3) . 1_554 ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C9 N2 C10 107.2(4) . . ?
C9 N2 Co1 129.9(3) . . ?
C10 N2 Co1 122.4(3) . . ?
C9 N3 C11 108.6(4) . . ?
C9 N3 C14 126.4(4) . . ?
C11 N3 C14 125.0(4) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 C8 121.3(4) . . ?
C4 C3 C8 119.2(4) . . ?
C1 C6 C5 120.3(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 C7 122.1(4) . . ?
C6 C5 C7 117.7(4) . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C7 O4 Co1 103.6(3) . . ?
O4 C7 O3 120.9(4) . . ?
O4 C7 C5 119.6(5) . . ?
O3 C7 C5 119.5(4) . . ?
N2 C9 N3 109.6(4) . . ?
N2 C9 C12 127.7(5) . . ?
N3 C9 C12 122.6(5) . . ?
O1 C8 O2 122.4(4) . . ?
O1 C8 C3 121.3(4) . . ?
O2 C8 C3 116.3(5) . . ?
N2 C10 C11 109.7(5) . . ?
N2 C10 H10 125.1 . . ?
C11 C10 H10 125.1 . . ?
N3 C11 C10 104.9(4) . . ?
N3 C11 H11 127.6 . . ?
C10 C11 H11 127.6 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C14 116.7(6) . 4 ?
C14 C13 H13 121.7 . . ?
C14 C13 H13 121.7 4 . ?
C15 C14 C13 122.5(5) . . ?
C15 C14 N3 119.9(5) . . ?
C13 C14 N3 117.5(5) . . ?
C14 C15 C16 118.6(5) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C15 C16 C15 121.1(7) 4 . ?
C15 C16 N4 111.5(5) 4 . ?
C15 C16 N4 127.3(6) . . ?
C17 N4 C19 108.0 . . ?
C17 N4 C16 120.2(7) . . ?
C19 N4 C16 131.6(7) . . ?
N4 C17 C18 108.0 . . ?
N4 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
N5 C18 C17 108.0 . . ?
N5 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
C18 N5 C19 108.0 . . ?
N5 C19 N4 108.0 . . ?
N5 C19 C20 123.7(9) . . ?
N4 C19 C20 128.3(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.570
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.066

_shelxl_version_number           2014-3



