# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2006010'
loop_
_audit_author_name
_audit_author_address
a
;Nanjing University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H42 Co4 N6 O18'
_chemical_formula_sum            'C58 H42 Co4 N6 O18'
_chemical_formula_weight         1346.70

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_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'

_cell_length_a                   10.298(10)
_cell_length_b                   10.352(10)
_cell_length_c                   17.615(17)
_cell_angle_alpha                105.643(16)
_cell_angle_beta                 103.514(15)
_cell_angle_gamma                90.658(14)
_cell_volume                     1753(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4434
_cell_measurement_theta_min      2.4775
_cell_measurement_theta_max      25.658

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.995
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            15160
_diffrn_reflns_av_unetI/netI     0.1460
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.050
_diffrn_reflns_theta_max         27.809
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_point_group_measured_fraction_full 0.721
_reflns_number_total             11462
_reflns_number_gt                8214
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.446
_reflns_Friedel_fraction_max     0.425
_reflns_Friedel_fraction_full    0.470

_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1600P)²+0.2108P] 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 
;
 Flack x determined using 1790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.16(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11462
_refine_ls_number_parameters     755
_refine_ls_number_restraints     1238
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0907
_refine_ls_wR_factor_ref         0.2610
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.078
_refine_ls_shift/su_mean         0.003

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 0.21107(14) 0.25783(14) 0.41176(11) 0.0303(4) Uani 1 1 d . . . . .
Co2 Co 0.41092(13) 0.01614(13) 0.33833(10) 0.0274(4) Uani 1 1 d . . . . .
Co3 Co 0.75860(13) 0.67485(13) 0.84215(10) 0.0267(4) Uani 1 1 d . . . . .
Co4 Co 1.00180(13) 0.47397(13) 0.89717(10) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.7256(16) -0.3830(13) 0.6543(10) 0.046(3) Uani 1 1 d . U . . .
H1 H 0.7524 -0.4672 0.6577 0.056 Uiso 1 1 calc R U . . .
C2 C 0.6962(16) -0.3557(14) 0.5780(10) 0.050(3) Uani 1 1 d . U . . .
H2 H 0.7000 -0.4217 0.5309 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6613(15) -0.2262(13) 0.5754(10) 0.045(2) Uani 1 1 d . U . . .
H3 H 0.6394 -0.2073 0.5254 0.054 Uiso 1 1 calc R U . . .
C4 C 0.6845(13) -0.1622(11) 0.7170(9) 0.037(2) Uani 1 1 d . U . . .
H4 H 0.6804 -0.0959 0.7639 0.044 Uiso 1 1 calc R U . . .
C5 C 0.6585(14) -0.1283(12) 0.6433(9) 0.038(2) Uani 1 1 d . U . . .
C6 C 0.6290(13) 0.0142(11) 0.6447(9) 0.0346(19) Uani 1 1 d . U . . .
C7 C 0.6954(13) 0.1162(11) 0.7042(8) 0.0327(19) Uani 1 1 d . U . . .
H7 H 0.7604 0.0993 0.7461 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6702(12) 0.2517(10) 0.7058(8) 0.0298(18) Uani 1 1 d . U . . .
C9 C 0.5712(11) 0.2739(11) 0.6465(8) 0.0308(19) Uani 1 1 d . U . . .
H9 H 0.5503 0.3616 0.6481 0.037 Uiso 1 1 calc R U . . .
C10 C 0.5260(13) 0.0352(11) 0.5832(9) 0.0342(19) Uani 1 1 d . U . . .
H10 H 0.4756 -0.0374 0.5432 0.041 Uiso 1 1 calc R U . . .
C11 C 0.4994(12) 0.1671(11) 0.5824(8) 0.0315(19) Uani 1 1 d . U . . .
C13 C 0.4004(12) 0.1962(12) 0.5125(9) 0.0329(19) Uani 1 1 d . U . . .
C14 C -0.6322(13) -0.0036(15) 0.1550(9) 0.042(3) Uani 1 1 d . U . . .
H14 H -0.7190 0.0128 0.1596 0.051 Uiso 1 1 calc R U . . .
C15 C -0.5999(13) -0.0128(15) 0.0780(10) 0.044(2) Uani 1 1 d . U . . .
H15 H -0.6603 0.0067 0.0351 0.053 Uiso 1 1 calc R U . . .
C16 C -0.4750(13) -0.0519(15) 0.0724(9) 0.042(2) Uani 1 1 d . U . . .
H16 H -0.4544 -0.0730 0.0220 0.051 Uiso 1 1 calc R U . . .
C17 C -0.4253(12) -0.0479(13) 0.2124(9) 0.037(2) Uani 1 1 d . U . . .
H17 H -0.3655 -0.0621 0.2573 0.044 Uiso 1 1 calc R U . . .
C18 C -0.3823(12) -0.0605(14) 0.1377(9) 0.038(2) Uani 1 1 d . U . . .
C19 C -0.2434(12) -0.0934(13) 0.1355(8) 0.0343(19) Uani 1 1 d . U . . .
C20 C -0.2172(11) -0.1966(12) 0.0708(8) 0.0325(19) Uani 1 1 d . U . . .
H20 H -0.2864 -0.2470 0.0288 0.039 Uiso 1 1 calc R U . . .
C21 C -0.1355(11) -0.0240(12) 0.2011(8) 0.0331(19) Uani 1 1 d . U . . .
H21 H -0.1538 0.0390 0.2454 0.040 Uiso 1 1 calc R U . . .
C22 C -0.0815(11) -0.2200(12) 0.0725(8) 0.031(2) Uani 1 1 d . U . . .
C23 C -0.0053(11) -0.0478(12) 0.2006(8) 0.0308(19) Uani 1 1 d . U . . .
C24 C 0.0237(11) -0.1517(11) 0.1380(8) 0.0295(19) Uani 1 1 d . U . . .
H24 H 0.1113 -0.1747 0.1402 0.035 Uiso 1 1 calc R U . . .
C25 C -0.0517(11) -0.3305(12) 0.0061(8) 0.029(2) Uani 1 1 d . U . . .
C26 C 0.1051(11) 0.0274(12) 0.2704(8) 0.030(2) Uani 1 1 d . U . . .
C27 C 0.7569(12) 0.3675(11) 0.7713(8) 0.030(2) Uani 1 1 d . U . . .
C28 C 1.2219(16) 1.3948(16) 0.8021(12) 0.053(3) Uani 1 1 d . U . . .
H28 H 1.2016 1.4741 0.7883 0.063 Uiso 1 1 calc R U . . .
C29 C 1.3164(16) 1.3164(16) 0.7676(12) 0.056(3) Uani 1 1 d . U . . .
H29 H 1.3634 1.3462 0.7356 0.067 Uiso 1 1 calc R U . . .
C30 C 1.1784(12) 1.2370(12) 0.8634(9) 0.0338(19) Uani 1 1 d . U . . .
H30 H 1.1320 1.2083 0.8960 0.041 Uiso 1 1 calc R U . . .
C31 C 1.3359(15) 1.1922(15) 0.7838(11) 0.051(2) Uani 1 1 d . U . . .
H31 H 1.4003 1.1401 0.7641 0.061 Uiso 1 1 calc R U . . .
C32 C 1.2627(13) 1.1447(13) 0.8279(10) 0.042(2) Uani 1 1 d . U . . .
C33 C 1.2739(13) 1.0148(13) 0.8466(10) 0.041(2) Uani 1 1 d . U . . .
C34 C 1.1584(12) 0.9396(12) 0.8494(10) 0.038(2) Uani 1 1 d . U . . .
H34 H 1.0783 0.9809 0.8459 0.046 Uiso 1 1 calc R U . . .
C35 C 1.3896(13) 0.9548(13) 0.8541(10) 0.040(2) Uani 1 1 d . U . . .
H35 H 1.4661 1.0008 0.8519 0.048 Uiso 1 1 calc R U . . .
C36 C 1.1571(12) 0.8132(12) 0.8565(9) 0.037(2) Uani 1 1 d . U . . .
C37 C 1.3996(13) 0.8268(12) 0.8651(10) 0.039(2) Uani 1 1 d . U . . .
C38 C 1.2903(13) 0.7602(13) 0.8680(10) 0.041(2) Uani 1 1 d . U . . .
H38 H 1.2984 0.6764 0.8777 0.049 Uiso 1 1 calc R U . . .
C39 C 1.5348(15) 0.7636(14) 0.8699(11) 0.049(3) Uani 1 1 d . U . . .
C40 C 1.0426(12) 0.7356(12) 0.8539(9) 0.035(2) Uani 1 1 d . U . . .
C41 C 0.9867(17) 0.6693(17) 0.4160(12) 0.062(3) Uani 1 1 d . U . . .
H41 H 0.9464 0.7497 0.4181 0.074 Uiso 1 1 calc R U . . .
C42 C 1.1836(17) 0.5553(17) 0.4306(12) 0.060(3) Uani 1 1 d . U . . .
H42 H 1.2766 0.5564 0.4430 0.072 Uiso 1 1 calc R U . . .
C43 C 1.1314(17) 0.6671(17) 0.4337(11) 0.062(3) Uani 1 1 d . U . . .
H43 H 1.1856 0.7465 0.4472 0.074 Uiso 1 1 calc R U . . .
C44 C 0.9790(13) 0.4331(14) 0.3906(11) 0.045(2) Uani 1 1 d . U . . .
H44 H 0.9296 0.3501 0.3721 0.054 Uiso 1 1 calc R U . . .
C45 C 0.9093(14) 0.5473(14) 0.3958(11) 0.048(2) Uani 1 1 d . U . . .
C46 C 0.7606(13) 0.5416(13) 0.3745(10) 0.041(2) Uani 1 1 d . U . . .
C47 C 0.6934(12) 0.6595(13) 0.3693(10) 0.040(2) Uani 1 1 d . U . . .
H47 H 0.7438 0.7372 0.3733 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6832(11) 0.4249(12) 0.3678(10) 0.036(2) Uani 1 1 d . U . . .
H48 H 0.7248 0.3466 0.3708 0.043 Uiso 1 1 calc R U . . .
C49 C 0.5424(11) 0.4246(12) 0.3564(9) 0.035(2) Uani 1 1 d . U . . .
C50 C 0.5606(12) 0.6630(12) 0.3589(10) 0.037(2) Uani 1 1 d . U . . .
C51 C 0.4806(12) 0.5419(13) 0.3486(10) 0.038(2) Uani 1 1 d . U . . .
H51 H 0.3877 0.5414 0.3368 0.045 Uiso 1 1 calc R U . . .
C52 C 0.4944(14) 0.7922(15) 0.3548(11) 0.047(3) Uani 1 1 d . U . . .
C53 C 0.4634(12) 0.3014(12) 0.3565(9) 0.034(2) Uani 1 1 d . U . . .
C54 C 0.0668(18) 0.153(2) 0.5182(11) 0.096(3) Uani 1 1 d D U . . .
H54 H 0.1334 0.0945 0.5250 0.115 Uiso 1 1 calc R U . . .
C58 C -0.135(2) 0.248(2) 0.5429(17) 0.096(3) Uani 1 1 d D U . . .
H58A H -0.1513 0.2564 0.4887 0.144 Uiso 1 1 calc R U . . .
H58B H -0.0945 0.3310 0.5811 0.144 Uiso 1 1 calc R U . . .
H58C H -0.2189 0.2258 0.5537 0.144 Uiso 1 1 calc R U . . .
C59 C -0.050(2) 0.057(2) 0.5990(15) 0.096(3) Uani 1 1 d D U . . .
H59A H -0.0529 -0.0348 0.5668 0.144 Uiso 1 1 calc R U . . .
H59B H -0.1276 0.0689 0.6207 0.144 Uiso 1 1 calc R U . . .
H59C H 0.0293 0.0766 0.6429 0.144 Uiso 1 1 calc R U . . .
C60 C 0.904(2) 0.297(2) 0.9752(12) 0.120(4) Uani 1 1 d D U . . .
H60 H 0.8209 0.3242 0.9538 0.144 Uiso 1 1 calc R U . . .
C61 C 1.041(2) 0.132(3) 1.023(2) 0.120(4) Uani 1 1 d D U . . .
H61A H 1.0600 0.0841 0.9725 0.181 Uiso 1 1 calc R U . . .
H61B H 1.0429 0.0715 1.0565 0.181 Uiso 1 1 calc R U . . .
H61C H 1.1078 0.2053 1.0509 0.181 Uiso 1 1 calc R U . . .
C62 C 0.792(2) 0.103(3) 0.994(2) 0.120(4) Uani 1 1 d D U . . .
H62A H 0.7230 0.1596 1.0087 0.181 Uiso 1 1 calc R U . . .
H62B H 0.8081 0.0423 1.0275 0.181 Uiso 1 1 calc R U . . .
H62C H 0.7642 0.0532 0.9382 0.181 Uiso 1 1 calc R U . . .
N1 N 0.7154(11) -0.2873(9) 0.7237(7) 0.037(2) Uani 1 1 d . U . . .
N2 N -0.5446(10) -0.0176(12) 0.2173(8) 0.038(3) Uani 1 1 d . . . . .
N3 N 1.1579(10) 1.3588(10) 0.8557(9) 0.043(3) Uani 1 1 d . . . . .
N4 N 1.1117(11) 0.4339(12) 0.4103(10) 0.052(4) Uani 1 1 d . . . . .
N5 N -0.0478(17) 0.1426(18) 0.5508(11) 0.086(5) Uani 1 1 d D U . . .
N6 N 0.9088(17) 0.1830(18) 1.0075(13) 0.092(6) Uani 1 1 d D U . . .
O1 O 0.3473(8) 0.0982(8) 0.4496(6) 0.035(2) Uani 1 1 d . . . . .
O2 O 0.3646(10) 0.3140(10) 0.5203(7) 0.048(3) Uani 1 1 d . . . . .
O3 O 0.2196(8) -0.0102(9) 0.2736(6) 0.037(2) Uani 1 1 d . . . . .
O4 O 0.0747(9) 0.1375(9) 0.3177(6) 0.040(2) Uani 1 1 d . . . . .
O5 O 0.5245(8) 0.1983(8) 0.3643(7) 0.039(2) Uani 1 1 d . . . . .
O6 O 0.3376(8) 0.3114(10) 0.3498(8) 0.047(3) Uani 1 1 d . . . . .
O7 O -0.1451(8) -0.3905(8) -0.0558(5) 0.0308(19) Uani 1 1 d . . . . .
O8 O 0.0651(8) -0.3647(10) 0.0099(7) 0.044(2) Uani 1 1 d . . . . .
O9 O 0.3664(10) 0.7886(11) 0.3376(10) 0.068(4) Uani 1 1 d . . . . .
O10 O 0.5635(10) 0.8930(9) 0.3706(7) 0.046(3) Uani 1 1 d . . . . .
O11 O 0.7127(11) 0.4809(8) 0.7788(6) 0.045(2) Uani 1 1 d . . . . .
O12 O 0.8640(8) 0.3385(8) 0.8127(7) 0.042(2) Uani 1 1 d . . . . .
O13 O 0.9319(8) 0.7949(8) 0.8629(6) 0.037(2) Uani 1 1 d . . . . .
O14 O 1.0426(11) 0.6060(8) 0.8355(7) 0.047(3) Uani 1 1 d . . . . .
O15 O 1.5339(13) 0.6413(11) 0.8633(11) 0.084(5) Uani 1 1 d . U . . .
O16 O 1.6339(10) 0.8286(12) 0.8724(8) 0.054(3) Uani 1 1 d . . . . .
O17 O 0.0796(12) 0.2336(13) 0.4832(8) 0.062(3) Uani 1 1 d D U . . .
O18 O 1.0025(11) 0.3565(11) 0.9749(7) 0.050(2) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4 2.007(9) . ?
Co1 O6 2.042(9) . ?
Co1 N4 2.104(12) 1_455 ?
Co1 O17 2.106(11) . ?
Co1 O2 2.112(11) . ?
Co1 O1 2.314(9) . ?
Co2 O3 2.007(9) . ?
Co2 O5 2.090(8) . ?
Co2 O10 2.106(8) 1_545 ?
Co2 O1 2.170(10) . ?
Co2 N2 2.221(12) 1_655 ?
Co2 O9 2.390(12) 1_545 ?
Co3 O11 2.006(9) . ?
Co3 O13 2.065(8) . ?
Co3 O16 2.092(11) 1_455 ?
Co3 O7 2.124(9) 1_666 ?
Co3 N1 2.171(12) 1_565 ?
Co4 O12 2.009(9) . ?
Co4 O14 2.055(10) . ?
Co4 O18 2.061(11) . ?
Co4 N3 2.160(10) 1_545 ?
Co4 O8 2.177(10) 1_666 ?
Co4 O7 2.225(8) 1_666 ?
C1 N1 1.378(18) . ?
C1 C2 1.41(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.402(19) . ?
C2 H2 0.9300 . ?
C3 C5 1.35(2) . ?
C3 H3 0.9300 . ?
C4 N1 1.367(14) . ?
C4 C5 1.402(19) . ?
C4 H4 0.9300 . ?
C5 C6 1.505(15) . ?
C6 C7 1.316(18) . ?
C6 C10 1.394(19) . ?
C7 C8 1.424(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.350(18) . ?
C8 C27 1.521(17) . ?
C9 C11 1.400(18) . ?
C9 H9 0.9300 . ?
C10 C11 1.399(14) . ?
C10 H10 0.9300 . ?
C11 C13 1.506(18) . ?
C13 O2 1.258(14) . ?
C13 O1 1.286(16) . ?
C14 N2 1.291(19) . ?
C14 C15 1.45(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(18) . ?
C15 H15 0.9300 . ?
C16 C18 1.34(2) . ?
C16 H16 0.9300 . ?
C17 N2 1.288(15) . ?
C17 C18 1.46(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.481(15) . ?
C19 C20 1.416(17) . ?
C19 C21 1.422(18) . ?
C20 C22 1.415(14) . ?
C20 H20 0.9300 . ?
C21 C23 1.367(14) . ?
C21 H21 0.9300 . ?
C22 C24 1.401(17) . ?
C22 C25 1.493(15) . ?
C23 C24 1.408(16) . ?
C23 C26 1.490(17) . ?
C24 H24 0.9300 . ?
C25 O8 1.250(13) . ?
C25 O7 1.277(15) . ?
C26 O3 1.239(13) . ?
C26 O4 1.308(15) . ?
C27 O11 1.249(13) . ?
C27 O12 1.260(15) . ?
C28 C29 1.42(2) . ?
C28 N3 1.39(2) . ?
C28 H28 0.9300 . ?
C29 C31 1.40(2) . ?
C29 H29 0.9300 . ?
C30 N3 1.318(15) . ?
C30 C32 1.417(17) . ?
C30 H30 0.9300 . ?
C31 C32 1.37(2) . ?
C31 H31 0.9300 . ?
C32 C33 1.468(18) . ?
C33 C35 1.346(17) . ?
C33 C34 1.432(18) . ?
C34 C36 1.348(16) . ?
C34 H34 0.9300 . ?
C35 C37 1.391(17) . ?
C35 H35 0.9300 . ?
C36 C38 1.474(15) . ?
C36 C40 1.404(17) . ?
C37 C38 1.331(19) . ?
C37 C39 1.539(18) . ?
C38 H38 0.9300 . ?
C39 O15 1.240(18) . ?
C39 O16 1.201(18) . ?
C40 O14 1.293(14) . ?
C40 O13 1.322(13) . ?
C41 C43 1.45(2) . ?
C41 C45 1.40(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.28(2) . ?
C42 N4 1.37(2) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 N4 1.329(16) . ?
C44 C45 1.382(19) . ?
C44 H44 0.9300 . ?
C45 C46 1.486(18) . ?
C46 C48 1.402(18) . ?
C46 C47 1.423(16) . ?
C47 C50 1.339(16) . ?
C47 H47 0.9300 . ?
C48 C49 1.416(15) . ?
C48 H48 0.9300 . ?
C49 C51 1.402(15) . ?
C49 C53 1.506(16) . ?
C50 C51 1.438(17) . ?
C50 C52 1.519(16) . ?
C51 H51 0.9300 . ?
C52 O10 1.185(18) . ?
C52 O9 1.280(17) . ?
C53 O5 1.268(14) . ?
C53 O6 1.281(14) . ?
C54 O17 1.184(17) . ?
C54 N5 1.444(17) . ?
C54 H54 0.9300 . ?
C58 N5 1.436(18) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 N5 1.388(17) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 O18 1.185(18) . ?
C60 N6 1.436(18) . ?
C60 H60 0.9300 . ?
C61 N6 1.463(18) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N6 1.387(18) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
N1 Co3 2.171(12) 1_545 ?
N2 Co2 2.221(12) 1_455 ?
N3 Co4 2.160(10) 1_565 ?
N4 Co1 2.104(12) 1_655 ?
O7 Co3 2.124(9) 1_444 ?
O7 Co4 2.225(8) 1_444 ?
O8 Co4 2.177(10) 1_444 ?
O9 Co2 2.390(12) 1_565 ?
O10 Co2 2.106(8) 1_565 ?
O16 Co3 2.092(11) 1_655 ?

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
O4 Co1 O6 99.2(5) . . ?
O4 Co1 N4 95.1(4) . 1_455 ?
O6 Co1 N4 90.4(5) . 1_455 ?
O4 Co1 O17 85.9(5) . . ?
O6 Co1 O17 171.5(5) . . ?
N4 Co1 O17 82.3(5) 1_455 . ?
O4 Co1 O2 158.3(4) . . ?
O6 Co1 O2 90.2(5) . . ?
N4 Co1 O2 104.4(5) 1_455 . ?
O17 Co1 O2 87.4(5) . . ?
O4 Co1 O1 99.6(3) . . ?
O6 Co1 O1 92.8(3) . . ?
N4 Co1 O1 164.2(5) 1_455 . ?
O17 Co1 O1 93.1(4) . . ?
O2 Co1 O1 60.2(3) . . ?
O3 Co2 O5 121.0(4) . . ?
O3 Co2 O10 137.0(4) . 1_545 ?
O5 Co2 O10 100.2(4) . 1_545 ?
O3 Co2 O1 90.3(3) . . ?
O5 Co2 O1 87.9(3) . . ?
O10 Co2 O1 104.1(4) 1_545 . ?
O3 Co2 N2 83.6(4) . 1_655 ?
O5 Co2 N2 83.1(4) . 1_655 ?
O10 Co2 N2 89.9(4) 1_545 1_655 ?
O1 Co2 N2 164.6(4) . 1_655 ?
O3 Co2 O9 82.2(4) . 1_545 ?
O5 Co2 O9 156.8(4) . 1_545 ?
O10 Co2 O9 57.1(4) 1_545 1_545 ?
O1 Co2 O9 93.1(4) . 1_545 ?
N2 Co2 O9 100.1(5) 1_655 1_545 ?
O11 Co3 O13 129.3(4) . . ?
O11 Co3 O16 130.3(5) . 1_455 ?
O13 Co3 O16 97.8(4) . 1_455 ?
O11 Co3 O7 88.3(3) . 1_666 ?
O13 Co3 O7 87.2(4) . 1_666 ?
O16 Co3 O7 112.2(4) 1_455 1_666 ?
O11 Co3 N1 84.9(4) . 1_565 ?
O13 Co3 N1 83.6(4) . 1_565 ?
O16 Co3 N1 85.4(4) 1_455 1_565 ?
O7 Co3 N1 161.2(4) 1_666 1_565 ?
O12 Co4 O14 103.2(5) . . ?
O12 Co4 O18 88.3(5) . . ?
O14 Co4 O18 167.4(5) . . ?
O12 Co4 N3 89.4(4) . 1_545 ?
O14 Co4 N3 87.2(4) . 1_545 ?
O18 Co4 N3 87.8(4) . 1_545 ?
O12 Co4 O8 152.4(4) . 1_666 ?
O14 Co4 O8 88.6(4) . 1_666 ?
O18 Co4 O8 83.3(4) . 1_666 ?
N3 Co4 O8 116.3(4) 1_545 1_666 ?
O12 Co4 O7 95.5(3) . 1_666 ?
O14 Co4 O7 89.5(4) . 1_666 ?
O18 Co4 O7 94.6(4) . 1_666 ?
N3 Co4 O7 174.6(4) 1_545 1_666 ?
O8 Co4 O7 59.3(3) 1_666 1_666 ?
N1 C1 C2 121.3(12) . . ?
N1 C1 H1 119.4 . . ?
C2 C1 H1 119.4 . . ?
C1 C2 C3 118.0(14) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C5 C3 C2 121.9(14) . . ?
C5 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
N1 C4 C5 123.5(12) . . ?
N1 C4 H4 118.2 . . ?
C5 C4 H4 118.2 . . ?
C3 C5 C4 117.7(11) . . ?
C3 C5 C6 124.1(12) . . ?
C4 C5 C6 118.2(12) . . ?
C7 C6 C10 120.9(10) . . ?
C7 C6 C5 120.8(12) . . ?
C10 C6 C5 118.3(11) . . ?
C6 C7 C8 121.5(12) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C9 C8 C7 118.3(11) . . ?
C9 C8 C27 121.4(9) . . ?
C7 C8 C27 120.3(10) . . ?
C8 C9 C11 121.2(10) . . ?
C8 C9 H9 119.4 . . ?
C11 C9 H9 119.4 . . ?
C6 C10 C11 119.1(12) . . ?
C6 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C9 C11 C10 118.9(11) . . ?
C9 C11 C13 119.7(10) . . ?
C10 C11 C13 121.4(12) . . ?
O2 C13 O1 122.2(12) . . ?
O2 C13 C11 118.6(12) . . ?
O1 C13 C11 119.0(10) . . ?
N2 C14 C15 122.2(12) . . ?
N2 C14 H14 118.9 . . ?
C15 C14 H14 118.9 . . ?
C16 C15 C14 116.0(13) . . ?
C16 C15 H15 122.0 . . ?
C14 C15 H15 122.0 . . ?
C18 C16 C15 121.5(14) . . ?
C18 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N2 C17 C18 121.3(13) . . ?
N2 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C16 C18 C17 117.2(11) . . ?
C16 C18 C19 123.3(13) . . ?
C17 C18 C19 119.2(12) . . ?
C20 C19 C21 119.7(10) . . ?
C20 C19 C18 121.0(11) . . ?
C21 C19 C18 119.3(11) . . ?
C19 C20 C22 117.4(11) . . ?
C19 C20 H20 121.3 . . ?
C22 C20 H20 121.3 . . ?
C23 C21 C19 121.4(11) . . ?
C23 C21 H21 119.3 . . ?
C19 C21 H21 119.3 . . ?
C20 C22 C24 122.2(11) . . ?
C20 C22 C25 118.3(10) . . ?
C24 C22 C25 119.3(9) . . ?
C21 C23 C24 120.0(11) . . ?
C21 C23 C26 119.8(11) . . ?
C24 C23 C26 119.9(10) . . ?
C23 C24 C22 118.9(10) . . ?
C23 C24 H24 120.6 . . ?
C22 C24 H24 120.6 . . ?
O8 C25 O7 119.2(11) . . ?
O8 C25 C22 120.5(11) . . ?
O7 C25 C22 120.4(9) . . ?
O3 C26 O4 125.3(11) . . ?
O3 C26 C23 118.0(11) . . ?
O4 C26 C23 116.2(10) . . ?
O11 C27 O12 127.2(12) . . ?
O11 C27 C8 116.1(10) . . ?
O12 C27 C8 116.7(9) . . ?
C29 C28 N3 123.1(14) . . ?
C29 C28 H28 118.4 . . ?
N3 C28 H28 118.4 . . ?
C28 C29 C31 117.0(14) . . ?
C28 C29 H29 121.5 . . ?
C31 C29 H29 121.5 . . ?
N3 C30 C32 127.7(11) . . ?
N3 C30 H30 116.1 . . ?
C32 C30 H30 116.1 . . ?
C32 C31 C29 121.9(13) . . ?
C32 C31 H31 119.1 . . ?
C29 C31 H31 119.1 . . ?
C31 C32 C30 115.1(12) . . ?
C31 C32 C33 125.9(12) . . ?
C30 C32 C33 118.8(12) . . ?
C35 C33 C34 116.7(12) . . ?
C35 C33 C32 121.9(12) . . ?
C34 C33 C32 121.1(11) . . ?
C36 C34 C33 124.8(10) . . ?
C36 C34 H34 117.6 . . ?
C33 C34 H34 117.6 . . ?
C33 C35 C37 122.8(12) . . ?
C33 C35 H35 118.6 . . ?
C37 C35 H35 118.6 . . ?
C34 C36 C38 113.6(11) . . ?
C34 C36 C40 125.1(11) . . ?
C38 C36 C40 121.3(11) . . ?
C38 C37 C35 118.9(11) . . ?
C38 C37 C39 121.8(12) . . ?
C35 C37 C39 119.3(11) . . ?
C37 C38 C36 123.1(11) . . ?
C37 C38 H38 118.4 . . ?
C36 C38 H38 118.4 . . ?
O15 C39 O16 121.9(14) . . ?
O15 C39 C37 117.2(14) . . ?
O16 C39 C37 120.6(13) . . ?
O14 C40 O13 120.5(11) . . ?
O14 C40 C36 119.7(10) . . ?
O13 C40 C36 119.5(10) . . ?
C43 C41 C45 118.3(15) . . ?
C43 C41 H41 120.9 . . ?
C45 C41 H41 120.9 . . ?
C43 C42 N4 124.2(16) . . ?
C43 C42 H42 117.9 . . ?
N4 C42 H42 117.9 . . ?
C42 C43 C41 119.3(16) . . ?
C42 C43 H43 120.3 . . ?
C41 C43 H43 120.3 . . ?
N4 C44 C45 124.5(13) . . ?
N4 C44 H44 117.8 . . ?
C45 C44 H44 117.8 . . ?
C44 C45 C41 116.1(14) . . ?
C44 C45 C46 122.6(13) . . ?
C41 C45 C46 121.1(13) . . ?
C48 C46 C47 118.0(11) . . ?
C48 C46 C45 121.2(11) . . ?
C47 C46 C45 120.5(11) . . ?
C50 C47 C46 122.7(12) . . ?
C50 C47 H47 118.7 . . ?
C46 C47 H47 118.7 . . ?
C46 C48 C49 120.9(10) . . ?
C46 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C51 C49 C48 118.8(10) . . ?
C51 C49 C53 121.5(10) . . ?
C48 C49 C53 119.7(10) . . ?
C47 C50 C51 119.2(10) . . ?
C47 C50 C52 120.4(11) . . ?
C51 C50 C52 120.3(11) . . ?
C49 C51 C50 120.1(11) . . ?
C49 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
O10 C52 O9 122.7(12) . . ?
O10 C52 C50 118.7(12) . . ?
O9 C52 C50 118.5(13) . . ?
O5 C53 O6 125.2(11) . . ?
O5 C53 C49 118.9(10) . . ?
O6 C53 C49 115.9(9) . . ?
O17 C54 N5 122.8(17) . . ?
O17 C54 H54 118.6 . . ?
N5 C54 H54 118.6 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O18 C60 N6 121.8(19) . . ?
O18 C60 H60 119.1 . . ?
N6 C60 H60 119.1 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C4 N1 C1 117.5(12) . . ?
C4 N1 Co3 119.8(9) . 1_545 ?
C1 N1 Co3 122.5(8) . 1_545 ?
C14 N2 C17 121.0(13) . . ?
C14 N2 Co2 122.0(9) . 1_455 ?
C17 N2 Co2 117.0(10) . 1_455 ?
C30 N3 C28 114.4(11) . . ?
C30 N3 Co4 123.0(8) . 1_565 ?
C28 N3 Co4 120.9(9) . 1_565 ?
C42 N4 C44 117.4(13) . . ?
C42 N4 Co1 120.2(10) . 1_655 ?
C44 N4 Co1 122.5(9) . 1_655 ?
C54 N5 C59 119.9(15) . . ?
C54 N5 C58 112.3(14) . . ?
C59 N5 C58 126.3(16) . . ?
C60 N6 C61 114.1(15) . . ?
C60 N6 C62 119.4(17) . . ?
C61 N6 C62 122.2(17) . . ?
C13 O1 Co2 130.3(7) . . ?
C13 O1 Co1 83.9(7) . . ?
Co2 O1 Co1 99.9(4) . . ?
C13 O2 Co1 93.6(9) . . ?
C26 O3 Co2 146.0(9) . . ?
C26 O4 Co1 122.4(8) . . ?
C53 O5 Co2 118.3(8) . . ?
C53 O6 Co1 131.7(9) . . ?
C25 O7 Co3 129.7(8) . 1_444 ?
C25 O7 Co4 89.2(6) . 1_444 ?
Co3 O7 Co4 103.1(4) 1_444 1_444 ?
C25 O8 Co4 92.2(8) . 1_444 ?
C52 O9 Co2 81.9(8) . 1_565 ?
C52 O10 Co2 97.5(9) . 1_565 ?
C27 O11 Co3 141.9(9) . . ?
C27 O12 Co4 124.6(7) . . ?
C40 O13 Co3 118.2(8) . . ?
C40 O14 Co4 130.3(9) . . ?
C39 O16 Co3 100.4(10) . 1_655 ?
C54 O17 Co1 133.2(12) . . ?
C60 O18 Co4 121.9(13) . . ?

_refine_diff_density_max         1.710
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.170



# start Validation Reply Form

_vrf_PLAT341_1_a_sq              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01962 Ang.  
RESPONSE: Quality of the data is not enough to get high precision bond length.
;

_vrf_PLAT915_1_a_sq              
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         43 %
RESPONSE: This alert is due to limitations of the data-collection strategy suggested by the
CrysAlipro software. A Friedel pair coverage of 43% was obtained; The Flack x
parameter was 0.16, indicating that the absolute structure of the system has been correctly
determined because of the presence of the heavy atom (Cu).
;

_vrf_PLAT987_1_a_sq              
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE:  The Flack parameter is near to zero [0.16].
;


# end Validation Reply Form
####################################################################### 
# 
# 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_a_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2006012'
loop_
_audit_author_name
_audit_author_address
'Gao yajun'
;Nanjing University
China
;
_audit_update_record             
;
2020-05-27 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H14 Co2 N2 O8'
_chemical_formula_sum            'C26 H14 Co2 N2 O8'
_chemical_formula_weight         600.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -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'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.3091(15)
_cell_length_b                   14.5181(15)
_cell_length_c                   17.5565(18)
_cell_angle_alpha                90
_cell_angle_beta                 104.706(9)
_cell_angle_gamma                90
_cell_volume                     3527.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4703
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      53.02

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.130
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    5.384
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_T_max  0.584
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\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            20896
_diffrn_reflns_av_unetI/netI     0.1257
_diffrn_reflns_av_R_equivalents  0.1277
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         53.938
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6496
_reflns_number_gt                3790
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_max     0.999
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0113P)²] 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   0.032(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6290
_refine_ls_number_parameters     344
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_restrained_S_all      0.884
_refine_ls_shift/su_max          0.007
_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 -0.06658(8) 0.91118(6) 0.40058(7) 0.0563(3) Uani 1 1 d . . . . .
Co2 Co -0.60492(8) 0.63071(7) 0.31901(7) 0.0591(3) Uani 1 1 d . . . . .
C1 C -0.1341(7) 0.7530(5) 0.3847(6) 0.065(2) Uani 1 1 d . . . . .
C2 C -0.1783(6) 0.6596(5) 0.3708(5) 0.062(2) Uani 1 1 d . . . . .
C3 C -0.1298(6) 0.5890(5) 0.3433(5) 0.063(2) Uani 1 1 d . . . . .
H3 H -0.0685 0.6003 0.3349 0.076 Uiso 1 1 calc R U . . .
C4 C -0.1710(7) 0.5012(5) 0.3279(5) 0.065(2) Uani 1 1 d . . . . .
C5 C -0.2637(7) 0.4876(5) 0.3382(5) 0.064(2) Uani 1 1 d . . . . .
H5 H -0.2920 0.4289 0.3288 0.077 Uiso 1 1 calc R U . . .
C6 C -0.3149(6) 0.5582(5) 0.3620(5) 0.060(2) Uani 1 1 d . . . . .
C7 C -0.2720(6) 0.6445(5) 0.3778(5) 0.061(2) Uani 1 1 d . . . . .
H7 H -0.3065 0.6931 0.3934 0.073 Uiso 1 1 calc R U . . .
C8 C -0.4169(7) 0.5436(5) 0.3655(5) 0.063(2) Uani 1 1 d . . . . .
C9 C -0.1228(7) 0.4271(5) 0.2953(6) 0.076(3) Uani 1 1 d . . . . .
C10 C -0.0665(10) 0.4438(7) 0.2426(9) 0.122(5) Uani 1 1 d . . . . .
H10 H -0.0564 0.5046 0.2280 0.147 Uiso 1 1 calc R U . . .
C11 C -0.0255(12) 0.3714(7) 0.2115(10) 0.157(7) Uani 1 1 d . . . . .
H11 H 0.0129 0.3823 0.1762 0.188 Uiso 1 1 calc R U . . .
C12 C -0.0419(10) 0.2831(7) 0.2332(8) 0.123(5) Uani 1 1 d . . . . .
H12 H -0.0149 0.2340 0.2112 0.148 Uiso 1 1 calc R U . . .
C13 C -0.1348(6) 0.3342(5) 0.3131(5) 0.065(2) Uani 1 1 d . . . . .
H13 H -0.1735 0.3205 0.3476 0.078 Uiso 1 1 calc R U . . .
C14 C 0.0524(8) 0.9531(6) 0.5731(6) 0.083(3) Uani 1 1 d . . . . .
H14 H 0.0186 1.0093 0.5661 0.100 Uiso 1 1 calc R U . . .
C15 C 0.1171(9) 0.9378(7) 0.6425(7) 0.099(4) Uani 1 1 d . . . . .
H15 H 0.1237 0.9802 0.6840 0.119 Uiso 1 1 calc R U . . .
C16 C 0.1734(8) 0.8601(6) 0.6523(6) 0.087(3) Uani 1 1 d . . . . .
H16 H 0.2201 0.8502 0.6999 0.104 Uiso 1 1 calc R U . . .
C17 C 0.1613(7) 0.7965(5) 0.5922(5) 0.069(2) Uani 1 1 d . . . . .
C18 C 0.0898(7) 0.8157(5) 0.5249(6) 0.069(2) Uani 1 1 d . . . . .
H18 H 0.0794 0.7721 0.4841 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2194(6) 0.7127(6) 0.5926(5) 0.066(2) Uani 1 1 d . . . . .
C20 C 0.2489(7) 0.6583(6) 0.6595(5) 0.068(2) Uani 1 1 d . . . . .
H20 H 0.2348 0.6764 0.7068 0.082 Uiso 1 1 calc R U . . .
C21 C 0.2999(6) 0.5761(5) 0.6563(5) 0.063(2) Uani 1 1 d . . . . .
C22 C 0.3211(6) 0.5507(5) 0.5870(5) 0.063(2) Uani 1 1 d . . . . .
H22 H 0.3511 0.4938 0.5836 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2980(6) 0.6096(5) 0.5215(5) 0.062(2) Uani 1 1 d . . . . .
C24 C 0.2469(6) 0.6891(5) 0.5248(5) 0.065(2) Uani 1 1 d . . . . .
H24 H 0.2304 0.7279 0.4805 0.078 Uiso 1 1 calc R U . . .
C25 C 0.3331(6) 0.5203(6) 0.7293(5) 0.061(2) Uani 1 1 d . . . . .
C26 C 0.3338(7) 0.5887(6) 0.4510(5) 0.060(2) Uani 1 1 d . . . . .
N1 N -0.0940(5) 0.2638(4) 0.2835(4) 0.070(2) Uani 1 1 d . . . . .
N2 N 0.0334(5) 0.8916(4) 0.5127(4) 0.0620(19) Uani 1 1 d . . . . .
O1 O -0.0541(4) 0.7701(3) 0.3671(4) 0.0668(16) Uani 1 1 d . . . . .
O2 O -0.1737(4) 0.8148(4) 0.4165(4) 0.0758(17) Uani 1 1 d . . . . .
O3 O -0.4483(4) 0.4638(3) 0.3656(3) 0.0657(15) Uani 1 1 d . . . . .
O4 O -0.4673(4) 0.6157(4) 0.3639(4) 0.0729(17) Uani 1 1 d . . . . .
O5 O 0.3842(5) 0.5181(4) 0.4533(3) 0.0723(16) Uani 1 1 d . . . . .
O6 O 0.3179(4) 0.6469(4) 0.3949(3) 0.0671(15) Uani 1 1 d . . . . .
O7 O 0.3575(5) 0.4364(4) 0.7207(3) 0.0780(18) Uani 1 1 d . . . . .
O8 O 0.3365(4) 0.5552(4) 0.7944(3) 0.0732(17) 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
Co1 O5 2.023(5) 3_455 ?
Co1 O8 2.079(6) 4_464 ?
Co1 O3 2.087(5) 3 ?
Co1 N2 2.138(7) . ?
Co1 O2 2.145(6) . ?
Co1 O1 2.150(5) . ?
Co2 O7 1.936(5) 2_464 ?
Co2 O4 1.939(6) . ?
Co2 O6 1.948(5) 1_455 ?
Co2 N1 2.048(6) 3_455 ?
C1 O2 1.264(10) . ?
C1 O1 1.284(9) . ?
C1 C2 1.490(10) . ?
C2 C7 1.394(11) . ?
C2 C3 1.391(11) . ?
C3 C4 1.401(11) . ?
C3 H3 0.9400 . ?
C4 C5 1.397(11) . ?
C4 C9 1.471(11) . ?
C5 C6 1.384(10) . ?
C5 H5 0.9400 . ?
C6 C7 1.392(10) . ?
C6 C8 1.492(11) . ?
C7 H7 0.9400 . ?
C8 O3 1.243(9) . ?
C8 O4 1.266(9) . ?
C9 C10 1.394(14) . ?
C9 C13 1.406(11) . ?
C10 C11 1.381(14) . ?
C10 H10 0.9400 . ?
C11 C12 1.375(14) . ?
C11 H11 0.9400 . ?
C12 N1 1.321(11) . ?
C12 H12 0.9400 . ?
C13 N1 1.346(10) . ?
C13 H13 0.9400 . ?
C14 C15 1.350(13) . ?
C14 N2 1.360(11) . ?
C14 H14 0.9400 . ?
C15 C16 1.370(13) . ?
C15 H15 0.9400 . ?
C16 C17 1.381(12) . ?
C16 H16 0.9400 . ?
C17 C18 1.380(12) . ?
C17 C19 1.472(11) . ?
C18 N2 1.351(10) . ?
C18 H18 0.9400 . ?
C19 C24 1.389(12) . ?
C19 C20 1.389(12) . ?
C20 C21 1.409(11) . ?
C20 H20 0.9400 . ?
C21 C22 1.376(11) . ?
C21 C25 1.489(11) . ?
C22 C23 1.405(11) . ?
C22 H22 0.9400 . ?
C23 C24 1.374(10) . ?
C23 C26 1.486(12) . ?
C24 H24 0.9400 . ?
C25 O8 1.240(10) . ?
C25 O7 1.287(10) . ?
C26 O5 1.248(9) . ?
C26 O6 1.274(9) . ?
N1 Co2 2.048(6) 3_545 ?
O3 Co1 2.087(5) 3_445 ?
O5 Co1 2.023(5) 3_545 ?
O6 Co2 1.948(5) 1_655 ?
O7 Co2 1.936(5) 2_665 ?
O8 Co1 2.079(6) 4_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
O5 Co1 O8 90.0(2) 3_455 4_464 ?
O5 Co1 O3 104.9(2) 3_455 3 ?
O8 Co1 O3 93.3(2) 4_464 3 ?
O5 Co1 N2 84.8(2) 3_455 . ?
O8 Co1 N2 174.0(3) 4_464 . ?
O3 Co1 N2 85.2(3) 3 . ?
O5 Co1 O2 95.6(2) 3_455 . ?
O8 Co1 O2 86.2(3) 4_464 . ?
O3 Co1 O2 159.5(2) 3 . ?
N2 Co1 O2 97.3(3) . . ?
O5 Co1 O1 156.7(2) 3_455 . ?
O8 Co1 O1 93.5(2) 4_464 . ?
O3 Co1 O1 97.9(2) 3 . ?
N2 Co1 O1 92.5(2) . . ?
O2 Co1 O1 61.7(2) . . ?
O7 Co2 O4 109.2(3) 2_464 . ?
O7 Co2 O6 126.4(3) 2_464 1_455 ?
O4 Co2 O6 115.4(3) . 1_455 ?
O7 Co2 N1 103.2(3) 2_464 3_455 ?
O4 Co2 N1 94.7(3) . 3_455 ?
O6 Co2 N1 101.2(3) 1_455 3_455 ?
O2 C1 O1 119.7(7) . . ?
O2 C1 C2 119.9(8) . . ?
O1 C1 C2 120.3(8) . . ?
C7 C2 C3 119.4(7) . . ?
C7 C2 C1 120.4(7) . . ?
C3 C2 C1 120.0(8) . . ?
C2 C3 C4 120.9(8) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 C9 121.6(8) . . ?
C5 C4 C9 120.1(7) . . ?
C6 C5 C4 121.7(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.1(8) . . ?
C5 C6 C8 120.4(7) . . ?
C7 C6 C8 120.4(7) . . ?
C2 C7 C6 120.6(7) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O3 C8 O4 124.5(9) . . ?
O3 C8 C6 119.3(7) . . ?
O4 C8 C6 116.1(7) . . ?
C10 C9 C13 116.0(8) . . ?
C10 C9 C4 122.6(7) . . ?
C13 C9 C4 121.3(8) . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 118.7(10) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
N1 C12 C11 123.3(9) . . ?
N1 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N1 C13 C9 123.6(8) . . ?
N1 C13 H13 118.2 . . ?
C9 C13 H13 118.2 . . ?
C15 C14 N2 123.5(8) . . ?
C15 C14 H14 118.3 . . ?
N2 C14 H14 118.3 . . ?
C14 C15 C16 119.7(9) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 119.9(10) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 116.1(8) . . ?
C18 C17 C19 117.8(8) . . ?
C16 C17 C19 126.0(9) . . ?
N2 C18 C17 125.8(8) . . ?
N2 C18 H18 117.1 . . ?
C17 C18 H18 117.1 . . ?
C24 C19 C20 119.6(8) . . ?
C24 C19 C17 118.8(7) . . ?
C20 C19 C17 121.6(8) . . ?
C19 C20 C21 119.8(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.7(8) . . ?
C22 C21 C25 121.5(7) . . ?
C20 C21 C25 118.8(8) . . ?
C21 C22 C23 120.1(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 C26 120.4(7) . . ?
C22 C23 C26 119.9(7) . . ?
C23 C24 C19 120.9(8) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
O8 C25 O7 123.2(8) . . ?
O8 C25 C21 120.1(7) . . ?
O7 C25 C21 116.7(8) . . ?
O5 C26 O6 124.0(8) . . ?
O5 C26 C23 117.4(7) . . ?
O6 C26 C23 118.4(7) . . ?
C12 N1 C13 118.0(7) . . ?
C12 N1 Co2 120.2(6) . 3_545 ?
C13 N1 Co2 121.7(6) . 3_545 ?
C18 N2 C14 114.8(8) . . ?
C18 N2 Co1 119.2(6) . . ?
C14 N2 Co1 125.8(6) . . ?
C1 O1 Co1 88.7(4) . . ?
C1 O2 Co1 89.5(5) . . ?
C8 O3 Co1 131.5(6) . 3_445 ?
C8 O4 Co2 128.0(6) . . ?
C26 O5 Co1 151.7(6) . 3_545 ?
C26 O6 Co2 115.3(5) . 1_655 ?
C25 O7 Co2 113.2(5) . 2_665 ?
C25 O8 Co1 141.6(6) . 4_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
O2 C1 C2 C7 12.7(13) . . . . ?
O1 C1 C2 C7 -169.6(8) . . . . ?
O2 C1 C2 C3 -173.5(8) . . . . ?
O1 C1 C2 C3 4.2(13) . . . . ?
C7 C2 C3 C4 -4.5(13) . . . . ?
C1 C2 C3 C4 -178.4(9) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
C2 C3 C4 C9 177.0(8) . . . . ?
C3 C4 C5 C6 0.8(13) . . . . ?
C9 C4 C5 C6 -174.0(8) . . . . ?
C4 C5 C6 C7 -1.5(13) . . . . ?
C4 C5 C6 C8 174.4(8) . . . . ?
C3 C2 C7 C6 3.8(12) . . . . ?
C1 C2 C7 C6 177.6(8) . . . . ?
C5 C6 C7 C2 -0.8(12) . . . . ?
C8 C6 C7 C2 -176.7(7) . . . . ?
C5 C6 C8 O3 17.3(12) . . . . ?
C7 C6 C8 O3 -166.8(8) . . . . ?
C5 C6 C8 O4 -159.2(8) . . . . ?
C7 C6 C8 O4 16.7(12) . . . . ?
C3 C4 C9 C10 -33.5(16) . . . . ?
C5 C4 C9 C10 141.2(11) . . . . ?
C3 C4 C9 C13 149.5(9) . . . . ?
C5 C4 C9 C13 -35.8(13) . . . . ?
C13 C9 C10 C11 -1(2) . . . . ?
C4 C9 C10 C11 -177.7(13) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 N1 -1(3) . . . . ?
C10 C9 C13 N1 1.3(15) . . . . ?
C4 C9 C13 N1 178.5(9) . . . . ?
N2 C14 C15 C16 5.5(19) . . . . ?
C14 C15 C16 C17 -2.2(18) . . . . ?
C15 C16 C17 C18 -1.2(15) . . . . ?
C15 C16 C17 C19 176.6(10) . . . . ?
C16 C17 C18 N2 1.8(14) . . . . ?
C19 C17 C18 N2 -176.2(8) . . . . ?
C18 C17 C19 C24 39.4(12) . . . . ?
C16 C17 C19 C24 -138.4(10) . . . . ?
C18 C17 C19 C20 -142.0(9) . . . . ?
C16 C17 C19 C20 40.2(15) . . . . ?
C24 C19 C20 C21 -4.9(13) . . . . ?
C17 C19 C20 C21 176.5(8) . . . . ?
C19 C20 C21 C22 0.7(13) . . . . ?
C19 C20 C21 C25 178.3(8) . . . . ?
C20 C21 C22 C23 4.4(13) . . . . ?
C25 C21 C22 C23 -173.1(8) . . . . ?
C21 C22 C23 C24 -5.4(13) . . . . ?
C21 C22 C23 C26 170.9(8) . . . . ?
C22 C23 C24 C19 1.2(13) . . . . ?
C26 C23 C24 C19 -175.1(8) . . . . ?
C20 C19 C24 C23 3.9(13) . . . . ?
C17 C19 C24 C23 -177.4(8) . . . . ?
C22 C21 C25 O8 160.7(8) . . . . ?
C20 C21 C25 O8 -16.9(12) . . . . ?
C22 C21 C25 O7 -19.0(12) . . . . ?
C20 C21 C25 O7 163.4(8) . . . . ?
C24 C23 C26 O5 176.2(8) . . . . ?
C22 C23 C26 O5 -0.1(13) . . . . ?
C24 C23 C26 O6 1.5(13) . . . . ?
C22 C23 C26 O6 -174.8(8) . . . . ?
C11 C12 N1 C13 2(2) . . . . ?
C11 C12 N1 Co2 -174.9(13) . . . 3_545 ?
C9 C13 N1 C12 -1.9(15) . . . . ?
C9 C13 N1 Co2 174.8(7) . . . 3_545 ?
C17 C18 N2 C14 1.1(13) . . . . ?
C17 C18 N2 Co1 175.9(7) . . . . ?
C15 C14 N2 C18 -4.8(15) . . . . ?
C15 C14 N2 Co1 -179.2(9) . . . . ?
O2 C1 O1 Co1 -6.1(9) . . . . ?
C2 C1 O1 Co1 176.2(8) . . . . ?
O1 C1 O2 Co1 6.1(9) . . . . ?
C2 C1 O2 Co1 -176.2(7) . . . . ?
O4 C8 O3 Co1 -23.6(13) . . . 3_445 ?
C6 C8 O3 Co1 160.3(6) . . . 3_445 ?
O3 C8 O4 Co2 -28.2(12) . . . . ?
C6 C8 O4 Co2 148.1(6) . . . . ?
O6 C26 O5 Co1 -34.9(19) . . . 3_545 ?
C23 C26 O5 Co1 150.8(10) . . . 3_545 ?
O5 C26 O6 Co2 -9.9(12) . . . 1_655 ?
C23 C26 O6 Co2 164.4(6) . . . 1_655 ?
O8 C25 O7 Co2 2.3(11) . . . 2_665 ?
C21 C25 O7 Co2 -178.0(6) . . . 2_665 ?
O7 C25 O8 Co1 62.5(13) . . . 4_565 ?
C21 C25 O8 Co1 -117.2(9) . . . 4_565 ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.048



####################################################################### 
# 
# 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_a_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2006011'
loop_
_audit_author_name
_audit_author_address
b
;Nanjing University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H7 Co N O4'
_chemical_formula_sum            'C13 H7 Co N O4'
_chemical_formula_weight         300.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -0.6628 2.9049 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.696(2)
_cell_length_b                   13.078(3)
_cell_length_c                   12.460(2)
_cell_angle_alpha                90.00(3)
_cell_angle_beta                 108.79(3)
_cell_angle_gamma                90.00(3)
_cell_volume                     1650.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    7741
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      53.93

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.755
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-Scan
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\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            13659
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.391
_diffrn_reflns_theta_max         54.047
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3039
_reflns_number_gt                2654
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0001P)²+3.5418P] 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         3018
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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
Co1 Co -0.11149(3) 0.43121(3) 0.46025(3) 0.01945(12) Uani 1 1 d . . . . .
N1 N 0.7800(2) 0.30770(16) 0.48347(19) 0.0213(5) Uani 1 1 d . . . . .
O1 O 0.22440(19) -0.00963(14) 0.18884(16) 0.0285(4) Uani 1 1 d . . . . .
O2 O 0.04616(18) 0.08947(15) 0.12680(16) 0.0281(5) Uani 1 1 d . . . . .
O3 O 0.01374(17) 0.35721(15) 0.40032(17) 0.0272(4) Uani 1 1 d . . . . .
O4 O 0.18717(17) 0.46428(14) 0.45807(16) 0.0253(4) Uani 1 1 d . . . . .
C1 C 0.8387(3) 0.2317(2) 0.5537(3) 0.0335(7) Uani 1 1 d . . . . .
H1 H 0.9321 0.2326 0.5866 0.040 Uiso 1 1 calc R U . . .
C2 C 0.7694(3) 0.1525(3) 0.5803(3) 0.0469(9) Uani 1 1 d . . . . .
H2 H 0.8139 0.1006 0.6318 0.056 Uiso 1 1 calc R U . . .
C3 C 0.6344(3) 0.1498(2) 0.5305(3) 0.0398(8) Uani 1 1 d . . . . .
H3 H 0.5845 0.0957 0.5474 0.048 Uiso 1 1 calc R U . . .
C4 C 0.5718(3) 0.2262(2) 0.4562(2) 0.0245(6) Uani 1 1 d . . . . .
C5 C 0.6489(2) 0.3041(2) 0.4355(2) 0.0225(6) Uani 1 1 d . . . . .
H5 H 0.6067 0.3573 0.3849 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4255(2) 0.2272(2) 0.4023(2) 0.0229(6) Uani 1 1 d . . . . .
C7 C 0.3624(3) 0.1474(2) 0.3311(2) 0.0235(6) Uani 1 1 d . . . . .
H7 H 0.4124 0.0920 0.3171 0.028 Uiso 1 1 calc R U . . .
C8 C 0.2259(3) 0.1493(2) 0.2805(2) 0.0220(6) Uani 1 1 d . . . . .
C9 C 0.1523(3) 0.2258(2) 0.3073(2) 0.0221(6) Uani 1 1 d . . . . .
H9 H 0.0587 0.2248 0.2758 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2144(3) 0.3043(2) 0.3800(2) 0.0217(6) Uani 1 1 d . . . . .
C11 C 0.3503(3) 0.3066(2) 0.4245(2) 0.0245(6) Uani 1 1 d . . . . .
H11 H 0.3928 0.3625 0.4704 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1609(3) 0.0705(2) 0.1936(2) 0.0232(6) Uani 1 1 d . . . . .
C13 C 0.1323(3) 0.3818(2) 0.4151(2) 0.0224(6) 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
Co1 O3 1.983(2) . ?
Co1 O1 2.016(2) 2 ?
Co1 O4 2.0223(19) 3_566 ?
Co1 N1 2.063(2) 1_455 ?
Co1 O2 2.229(2) 4_566 ?
Co1 Co1 2.8957(12) 3_566 ?
N1 C5 1.336(3) . ?
N1 C1 1.339(4) . ?
N1 Co1 2.063(2) 1_655 ?
O1 C12 1.261(3) . ?
O1 Co1 2.016(2) 2_545 ?
O2 C12 1.265(3) . ?
O2 Co1 2.229(2) 4_565 ?
O3 C13 1.263(3) . ?
O4 C13 1.262(3) . ?
O4 Co1 2.0223(19) 3_566 ?
C1 C2 1.375(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C6 1.490(4) . ?
C5 H5 0.9500 . ?
C6 C11 1.395(4) . ?
C6 C7 1.395(4) . ?
C7 C8 1.392(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 C12 1.494(4) . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 C13 1.495(4) . ?
C11 H11 0.9500 . ?

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
O3 Co1 O1 96.73(8) . 2 ?
O3 Co1 O4 161.39(8) . 3_566 ?
O1 Co1 O4 89.21(8) 2 3_566 ?
O3 Co1 N1 98.60(9) . 1_455 ?
O1 Co1 N1 103.44(9) 2 1_455 ?
O4 Co1 N1 97.12(8) 3_566 1_455 ?
O3 Co1 O2 83.75(8) . 4_566 ?
O1 Co1 O2 162.48(8) 2 4_566 ?
O4 Co1 O2 85.35(8) 3_566 4_566 ?
N1 Co1 O2 93.76(9) 1_455 4_566 ?
O3 Co1 Co1 81.39(6) . 3_566 ?
O1 Co1 Co1 105.06(6) 2 3_566 ?
O4 Co1 Co1 80.04(6) 3_566 3_566 ?
N1 Co1 Co1 151.30(7) 1_455 3_566 ?
O2 Co1 Co1 57.60(6) 4_566 3_566 ?
C5 N1 C1 118.0(2) . . ?
C5 N1 Co1 121.44(18) . 1_655 ?
C1 N1 Co1 120.39(18) . 1_655 ?
C12 O1 Co1 100.96(17) . 2_545 ?
C12 O2 Co1 150.56(19) . 4_565 ?
C13 O3 Co1 126.09(18) . . ?
C13 O4 Co1 125.75(17) . 3_566 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 118.6(3) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 117.9(3) . . ?
C3 C4 C6 121.4(3) . . ?
C5 C4 C6 120.7(2) . . ?
N1 C5 C4 123.0(3) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C11 C6 C7 119.4(2) . . ?
C11 C6 C4 120.4(2) . . ?
C7 C6 C4 120.2(2) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 C12 120.5(2) . . ?
C7 C8 C12 119.4(2) . . ?
C8 C9 C10 120.3(2) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 C13 120.6(2) . . ?
C9 C10 C13 119.3(2) . . ?
C10 C11 C6 120.3(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O2 C12 O1 123.7(3) . . ?
O2 C12 C8 117.9(2) . . ?
O1 C12 C8 118.4(2) . . ?
O4 C13 O3 126.0(2) . . ?
O4 C13 C10 117.8(2) . . ?
O3 C13 C10 116.2(2) . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.060



