# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1865774'
loop_
_audit_author_name
_audit_author_address
'Jian Zhou'
;Chongqing normal university
China
;
_audit_update_record             
;
2018-09-04 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C20 H15 Cl Co2 N12 O), 7(H2 O)'
_chemical_formula_sum            'C40 H44 Cl2 Co4 N24 O9'
_chemical_formula_weight         1311.61

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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

_cell_length_a                   32.117(4)
_cell_length_b                   6.5151(8)
_cell_length_c                   25.559(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.333(3)
_cell_angle_gamma                90.00
_cell_volume                     4910.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    16564
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      25.10

_exptl_crystal_description       needle-like
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2664
_exptl_absorpt_coefficient_mu    1.519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16564
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         25.10
_reflns_number_total             4364
_reflns_number_gt                3521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0820P)²+20.6284P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4364
_refine_ls_number_parameters     359
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1387
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.091807(18) 0.03289(8) 0.49393(2) 0.00773(18) Uani 1 1 d . . .
Co2 Co -0.008274(18) 0.20281(8) 0.46460(2) 0.00696(17) Uani 1 1 d . . .
Cl1 Cl 0.02314(3) 0.02044(16) 0.40095(5) 0.0134(3) Uani 1 1 d . . .
N1 N 0.08312(11) 0.3686(5) 0.48467(16) 0.0098(8) Uani 1 1 d . . .
N2 N 0.04238(11) 0.4351(5) 0.48052(15) 0.0085(7) Uani 1 1 d . . .
N3 N 0.04362(11) 0.6320(5) 0.49018(15) 0.0086(7) Uani 1 1 d . . .
N4 N 0.08553(11) 0.7009(5) 0.50018(15) 0.0091(7) Uani 1 1 d . . .
C3 C 0.33368(16) 0.5408(9) 0.6114(2) 0.0267(12) Uani 1 1 d . . .
H3B H 0.3302 0.5573 0.6456 0.032 Uiso 1 1 calc R . .
C2 C 0.37294(17) 0.5298(9) 0.6043(2) 0.0244(12) Uani 1 1 d . . .
H2A H 0.4017 0.5393 0.6334 0.029 Uiso 1 1 calc R . .
N6 N 0.36431(12) 0.5024(5) 0.54765(17) 0.0117(8) Uani 1 1 d . . .
C1 C 0.31982(15) 0.5019(6) 0.5209(2) 0.0118(9) Uani 1 1 d . . .
H1A H 0.3044 0.4888 0.4817 0.014 Uiso 1 1 calc R . .
C20 C -0.08296(18) 0.5222(9) 0.3098(2) 0.0300(13) Uani 1 1 d . . .
H20 H -0.0861 0.6148 0.2808 0.036 Uiso 1 1 calc R . .
C21 C -0.04572(17) 0.4976(8) 0.3591(2) 0.0234(12) Uani 1 1 d . . .
H21 H -0.0189 0.5719 0.3698 0.028 Uiso 1 1 calc R . .
N8 N -0.05438(12) 0.3435(6) 0.39077(16) 0.0116(8) Uani 1 1 d . . .
C22 C -0.09622(15) 0.2815(7) 0.3600(2) 0.0165(10) Uani 1 1 d . . .
H22 H -0.1110 0.1782 0.3710 0.020 Uiso 1 1 calc R . .
N12 N -0.31097(12) 0.4241(6) 0.09746(17) 0.0154(8) Uani 1 1 d . . .
N11 N -0.35592(12) 0.4036(6) 0.07681(17) 0.0129(8) Uani 1 1 d . . .
N10 N -0.36919(13) 0.3134(6) 0.11318(18) 0.0202(9) Uani 1 1 d . . .
N9 N -0.33222(14) 0.2766(7) 0.16071(18) 0.0237(10) Uani 1 1 d . . .
N5 N 0.29963(12) 0.5229(5) 0.55786(17) 0.0119(8) Uani 1 1 d . . .
C4 C 0.25142(14) 0.5264(6) 0.5423(2) 0.0108(9) Uani 1 1 d U . .
C9 C 0.22229(15) 0.4821(7) 0.4867(2) 0.0131(9) Uani 1 1 d . . .
H3A H 0.2339 0.4508 0.4597 0.016 Uiso 1 1 calc R . .
C8 C 0.17607(14) 0.4844(7) 0.4716(2) 0.0118(9) Uani 1 1 d . . .
H4A H 0.1566 0.4527 0.4345 0.014 Uiso 1 1 calc R . .
C7 C 0.15839(14) 0.5336(6) 0.5114(2) 0.0099(9) Uani 1 1 d . . .
C6 C 0.18768(15) 0.5811(7) 0.5662(2) 0.0167(10) Uani 1 1 d . . .
H6A H 0.1759 0.6172 0.5928 0.020 Uiso 1 1 calc R . .
C5 C 0.23451(15) 0.5764(8) 0.5826(2) 0.0165(10) Uani 1 1 d . . .
H7A H 0.2539 0.6063 0.6199 0.020 Uiso 1 1 calc R . .
C10 C 0.10909(14) 0.5354(6) 0.49734(18) 0.0087(9) Uani 1 1 d . . .
N7 N -0.11473(13) 0.3857(7) 0.31093(17) 0.0211(9) Uani 1 1 d . . .
C17 C -0.16040(16) 0.3634(8) 0.2690(2) 0.0227(11) Uani 1 1 d . . .
C18 C -0.19384(17) 0.2909(8) 0.2854(2) 0.0220(11) Uani 1 1 d . . .
H11A H -0.1866 0.2503 0.3229 0.026 Uiso 1 1 calc R . .
C19 C -0.23824(16) 0.2789(8) 0.2457(2) 0.0218(11) Uani 1 1 d . . .
H12A H -0.2606 0.2282 0.2567 0.026 Uiso 1 1 calc R . .
C16 C -0.17098(17) 0.4174(9) 0.2129(2) 0.0282(12) Uani 1 1 d . . .
H13A H -0.1483 0.4605 0.2015 0.034 Uiso 1 1 calc R . .
C15 C -0.21516(17) 0.4070(9) 0.1741(2) 0.0273(12) Uani 1 1 d . . .
H14A H -0.2222 0.4447 0.1365 0.033 Uiso 1 1 calc R . .
C14 C -0.24970(16) 0.3410(8) 0.1902(2) 0.0209(11) Uani 1 1 d . . .
C23 C -0.29710(16) 0.3450(8) 0.1496(2) 0.0187(10) Uani 1 1 d . . .
O O 0.04424(9) 0.0515(4) 0.52993(13) 0.0087(6) Uani 1 1 d . . .
H0A H 0.0555 0.1310 0.5654 0.010 Uiso 1 1 calc R . .
O1W O 0.05068(19) 0.3271(8) 0.3089(2) 0.0634(15) Uani 1 1 d . . .
H1WB H 0.0776 0.3637 0.3296 0.076 Uiso 1 1 d R . .
H1WC H 0.0385 0.2790 0.3304 0.076 Uiso 1 1 d R . .
O2W O 0.14861(18) 0.1086(8) 0.7624(2) 0.0585(14) Uani 1 1 d . . .
H2WC H 0.1530 0.1404 0.7327 0.070 Uiso 1 1 d R . .
H2WD H 0.1209 0.0753 0.7523 0.070 Uiso 1 1 d R . .
O3W O 0.0000 0.6835(10) 0.2500 0.0518(18) Uani 1 2 d S . .
H3WA H 0.0195 0.7488 0.2418 0.062 Uiso 0.50 1 d PR . .
H3WB H -0.0180 0.6321 0.2186 0.062 Uiso 0.50 1 d PR . .
O4W O 0.05380(15) 0.0098(7) 0.2328(2) 0.0429(11) Uani 1 1 d . . .
H4WC H 0.0612 0.1167 0.2535 0.07(3) Uiso 1 1 d R . .
H4WD H 0.0324 0.0183 0.2000 0.07(3) Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O 2.076(3) . ?
Co1 N6 2.087(4) 7_556 ?
Co1 N11 2.159(4) 8_556 ?
Co1 N4 2.184(4) 1_545 ?
Co1 N1 2.206(4) . ?
Co1 Cl1 2.5232(12) . ?
Co2 O 2.056(3) 5_556 ?
Co2 O 2.091(3) . ?
Co2 N8 2.093(4) . ?
Co2 N2 2.140(3) . ?
Co2 N3 2.196(4) 5_566 ?
Co2 Cl1 2.5251(12) . ?
N1 C10 1.329(6) . ?
N1 N2 1.342(5) . ?
N2 N3 1.304(5) . ?
N3 N4 1.344(5) . ?
N3 Co2 2.196(4) 5_566 ?
N4 C10 1.336(5) . ?
N4 Co1 2.184(4) 1_565 ?
C3 C2 1.345(7) . ?
C3 N5 1.377(6) . ?
C3 H3B 0.9300 . ?
C2 N6 1.373(6) . ?
C2 H2A 0.9300 . ?
N6 C1 1.317(6) . ?
N6 Co1 2.087(4) 7_556 ?
C1 N5 1.348(6) . ?
C1 H1A 0.9300 . ?
C20 C21 1.360(7) . ?
C20 N7 1.362(7) . ?
C20 H20 0.9300 . ?
C21 N8 1.385(6) . ?
C21 H21 0.9300 . ?
N8 C22 1.323(6) . ?
C22 N7 1.340(6) . ?
C22 H22 0.9300 . ?
N12 C23 1.329(6) . ?
N12 N11 1.333(5) . ?
N11 N10 1.306(6) . ?
N11 Co1 2.159(4) 8_455 ?
N10 N9 1.342(6) . ?
N9 C23 1.344(6) . ?
N5 C4 1.438(5) . ?
C4 C5 1.380(7) . ?
C4 C9 1.388(7) . ?
C9 C8 1.378(6) . ?
C9 H3A 0.9300 . ?
C8 C7 1.383(6) . ?
C8 H4A 0.9300 . ?
C7 C6 1.378(7) . ?
C7 C10 1.479(6) . ?
C6 C5 1.392(6) . ?
C6 H6A 0.9300 . ?
C5 H7A 0.9300 . ?
N7 C17 1.441(6) . ?
C17 C16 1.381(7) . ?
C17 C18 1.382(7) . ?
C18 C19 1.386(7) . ?
C18 H11A 0.9300 . ?
C19 C14 1.378(7) . ?
C19 H12A 0.9300 . ?
C16 C15 1.374(7) . ?
C16 H13A 0.9300 . ?
C15 C14 1.394(7) . ?
C15 H14A 0.9300 . ?
C14 C23 1.464(7) . ?
O Co2 2.056(3) 5_556 ?
O H0A 0.9800 . ?
O1W H1WB 0.8502 . ?
O1W H1WC 0.8500 . ?
O2W H2WC 0.8499 . ?
O2W H2WD 0.8501 . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O4W H4WC 0.8499 . ?
O4W H4WD 0.8499 . ?

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
O Co1 N6 175.01(13) . 7_556 ?
O Co1 N11 88.67(13) . 8_556 ?
N6 Co1 N11 95.81(14) 7_556 8_556 ?
O Co1 N4 85.40(12) . 1_545 ?
N6 Co1 N4 91.64(13) 7_556 1_545 ?
N11 Co1 N4 100.18(14) 8_556 1_545 ?
O Co1 N1 84.59(12) . . ?
N6 Co1 N1 97.87(13) 7_556 . ?
N11 Co1 N1 86.06(14) 8_556 . ?
N4 Co1 N1 168.08(13) 1_545 . ?
O Co1 Cl1 84.10(9) . . ?
N6 Co1 Cl1 91.80(11) 7_556 . ?
N11 Co1 Cl1 168.62(10) 8_556 . ?
N4 Co1 Cl1 88.02(10) 1_545 . ?
N1 Co1 Cl1 84.52(10) . . ?
O Co2 O 82.12(12) 5_556 . ?
O Co2 N8 101.45(13) 5_556 . ?
O Co2 N8 170.12(13) . . ?
O Co2 N2 164.24(13) 5_556 . ?
O Co2 N2 82.51(12) . . ?
N8 Co2 N2 94.28(14) . . ?
O Co2 N3 86.42(12) 5_556 5_566 ?
O Co2 N3 103.43(13) . 5_566 ?
N8 Co2 N3 86.06(14) . 5_566 ?
N2 Co2 N3 93.77(13) . 5_566 ?
O Co2 Cl1 92.48(9) 5_556 . ?
O Co2 Cl1 83.73(9) . . ?
N8 Co2 Cl1 86.89(11) . . ?
N2 Co2 Cl1 89.30(10) . . ?
N3 Co2 Cl1 172.50(10) 5_566 . ?
Co1 Cl1 Co2 78.53(4) . . ?
C10 N1 N2 104.7(3) . . ?
C10 N1 Co1 138.1(3) . . ?
N2 N1 Co1 114.0(3) . . ?
N3 N2 N1 110.3(3) . . ?
N3 N2 Co2 134.1(3) . . ?
N1 N2 Co2 115.5(3) . . ?
N2 N3 N4 108.5(3) . . ?
N2 N3 Co2 126.8(3) . 5_566 ?
N4 N3 Co2 115.1(3) . 5_566 ?
C10 N4 N3 105.5(3) . . ?
C10 N4 Co1 136.5(3) . 1_565 ?
N3 N4 Co1 115.6(3) . 1_565 ?
C2 C3 N5 106.2(5) . . ?
C2 C3 H3B 126.9 . . ?
N5 C3 H3B 126.9 . . ?
C3 C2 N6 109.9(4) . . ?
C3 C2 H2A 125.0 . . ?
N6 C2 H2A 125.0 . . ?
C1 N6 C2 105.8(4) . . ?
C1 N6 Co1 123.2(3) . 7_556 ?
C2 N6 Co1 131.0(3) . 7_556 ?
N6 C1 N5 111.1(4) . . ?
N6 C1 H1A 124.4 . . ?
N5 C1 H1A 124.4 . . ?
C21 C20 N7 107.1(4) . . ?
C21 C20 H20 126.4 . . ?
N7 C20 H20 126.4 . . ?
C20 C21 N8 108.7(4) . . ?
C20 C21 H21 125.7 . . ?
N8 C21 H21 125.7 . . ?
C22 N8 C21 105.4(4) . . ?
C22 N8 Co2 126.3(3) . . ?
C21 N8 Co2 127.6(3) . . ?
N8 C22 N7 111.8(4) . . ?
N8 C22 H22 124.1 . . ?
N7 C22 H22 124.1 . . ?
C23 N12 N11 103.8(4) . . ?
N10 N11 N12 111.8(4) . . ?
N10 N11 Co1 116.0(3) . 8_455 ?
N12 N11 Co1 132.0(3) . 8_455 ?
N11 N10 N9 107.7(4) . . ?
N10 N9 C23 105.3(4) . . ?
C1 N5 C3 107.0(4) . . ?
C1 N5 C4 124.9(4) . . ?
C3 N5 C4 128.1(4) . . ?
C5 C4 C9 120.6(4) . . ?
C5 C4 N5 119.8(4) . . ?
C9 C4 N5 119.7(4) . . ?
C8 C9 C4 119.9(4) . . ?
C8 C9 H3A 120.0 . . ?
C4 C9 H3A 120.0 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H4A 119.8 . . ?
C7 C8 H4A 119.8 . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 C10 118.6(4) . . ?
C8 C7 C10 122.4(4) . . ?
C7 C6 C5 121.5(4) . . ?
C7 C6 H6A 119.2 . . ?
C5 C6 H6A 119.2 . . ?
C4 C5 C6 118.5(4) . . ?
C4 C5 H7A 120.7 . . ?
C6 C5 H7A 120.7 . . ?
N1 C10 N4 111.0(4) . . ?
N1 C10 C7 124.1(4) . . ?
N4 C10 C7 124.6(4) . . ?
C22 N7 C20 107.0(4) . . ?
C22 N7 C17 126.1(4) . . ?
C20 N7 C17 126.9(4) . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 N7 120.4(5) . . ?
C18 C17 N7 119.6(5) . . ?
C17 C18 C19 119.7(5) . . ?
C17 C18 H11A 120.2 . . ?
C19 C18 H11A 120.2 . . ?
C14 C19 C18 121.0(5) . . ?
C14 C19 H12A 119.5 . . ?
C18 C19 H12A 119.5 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H13A 120.1 . . ?
C17 C16 H13A 120.1 . . ?
C16 C15 C14 121.2(5) . . ?
C16 C15 H14A 119.4 . . ?
C14 C15 H14A 119.4 . . ?
C19 C14 C15 118.3(4) . . ?
C19 C14 C23 120.9(4) . . ?
C15 C14 C23 120.7(5) . . ?
N12 C23 N9 111.4(4) . . ?
N12 C23 C14 124.0(4) . . ?
N9 C23 C14 124.6(4) . . ?
Co2 O Co1 121.01(14) 5_556 . ?
Co2 O Co2 97.88(12) 5_556 . ?
Co1 O Co2 100.14(13) . . ?
Co2 O H0A 112.0 5_556 . ?
Co1 O H0A 112.0 . . ?
Co2 O H0A 112.0 . . ?
H1WB O1W H1WC 108.4 . . ?
H2WC O2W H2WD 108.4 . . ?
H3WA O3W H3WB 104.8 . . ?
H4WC O4W H4WD 118.6 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.308
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.145
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1892465'
loop_
_audit_author_name
_audit_author_address
'Jian Zhou'
;Chongqing normal university
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H18 N12 Ni O2'
_chemical_formula_sum            'C20 H18 N12 Ni O2'
_chemical_formula_weight         517.15

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'
Ni Ni 0.3393 1.1124 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4760(8)
_cell_length_b                   7.9402(7)
_cell_length_c                   9.3241(10)
_cell_angle_alpha                102.237(3)
_cell_angle_beta                 98.119(4)
_cell_angle_gamma                106.700(3)
_cell_volume                     505.87(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    289(2)
_cell_measurement_reflns_used    4031
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             266
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8732
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      289(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4031
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.08
_reflns_number_total             1755
_reflns_number_gt                1292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0534P)²+1.6505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1755
_refine_ls_number_parameters     168
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1330
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 1.0000 1.0000 0.0284(4) Uani 1 2 d S . .
O1W O 0.8149(5) 0.7696(4) 1.0810(4) 0.0203(8) Uani 1 1 d D . .
N1 N 0.9371(6) 0.8343(5) 0.7653(4) 0.0171(9) Uani 1 1 d . . .
N2 N 0.8081(6) 0.6137(5) 0.5568(4) 0.0138(9) Uani 1 1 d . . .
N3 N 0.2346(6) -0.1234(5) 0.0671(5) 0.0165(9) Uani 1 1 d . . .
N4 N 0.1720(6) -0.3057(5) 0.0048(5) 0.0191(10) Uani 1 1 d . . .
N5 N 0.2960(6) -0.3746(5) 0.0586(5) 0.0195(10) Uani 1 1 d . . .
N6 N 0.4464(6) -0.2410(5) 0.1564(4) 0.0185(9) Uani 1 1 d . . .
C1 C 0.8776(7) 0.6572(6) 0.7055(5) 0.0165(11) Uani 1 1 d . . .
H1A H 0.8830 0.5723 0.7596 0.020 Uiso 1 1 calc R . .
C2 C 0.9032(7) 0.9088(6) 0.6478(5) 0.0188(11) Uani 1 1 d . . .
H2A H 0.9303 1.0329 0.6568 0.023 Uiso 1 1 calc R . .
C3 C 0.8255(8) 0.7771(6) 0.5187(6) 0.0222(12) Uani 1 1 d . . .
H3A H 0.7906 0.7920 0.4236 0.027 Uiso 1 1 calc R . .
C4 C 0.7151(7) 0.4364(6) 0.4539(5) 0.0147(10) Uani 1 1 d . . .
C5 C 0.6058(7) 0.4193(6) 0.3168(6) 0.0220(12) Uani 1 1 d . . .
H5A H 0.5963 0.5230 0.2895 0.026 Uiso 1 1 calc R . .
C6 C 0.5100(7) 0.2490(6) 0.2193(6) 0.0197(11) Uani 1 1 d . . .
H6A H 0.4375 0.2389 0.1263 0.024 Uiso 1 1 calc R . .
C7 C 0.5209(7) 0.0931(6) 0.2589(5) 0.0160(10) Uani 1 1 d . . .
C8 C 0.6350(7) 0.1120(7) 0.3968(6) 0.0236(12) Uani 1 1 d . . .
H8A H 0.6452 0.0083 0.4237 0.028 Uiso 1 1 calc R . .
C9 C 0.7329(8) 0.2813(6) 0.4943(6) 0.0228(12) Uani 1 1 d . . .
H9A H 0.8098 0.2922 0.5856 0.027 Uiso 1 1 calc R . .
C10 C 0.4027(7) -0.0884(6) 0.1599(5) 0.0137(10) Uani 1 1 d . . .
H1WB H 0.814(10) 0.661(4) 1.047(7) 0.06(2) Uiso 1 1 d D . .
H1WA H 0.719(6) 0.766(8) 1.121(6) 0.040(19) Uiso 1 1 d 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
Ni1 N1 2.208(4) 2_777 ?
Ni1 N1 2.208(4) . ?
Ni1 O1W 2.293(4) . ?
Ni1 O1W 2.293(4) 2_777 ?
Ni1 N3 2.317(4) 2_666 ?
Ni1 N3 2.317(4) 1_666 ?
O1W H1WB 0.853(10) . ?
O1W H1WA 0.854(10) . ?
N1 C1 1.313(6) . ?
N1 C2 1.377(6) . ?
N2 C1 1.343(6) . ?
N2 C3 1.392(6) . ?
N2 C4 1.436(6) . ?
N3 C10 1.340(6) . ?
N3 N4 1.352(5) . ?
N3 Ni1 2.317(4) 1_444 ?
N4 N5 1.299(5) . ?
N5 N6 1.355(6) . ?
N6 C10 1.338(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.341(7) . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(7) . ?
C4 C9 1.398(7) . ?
C5 C6 1.381(7) . ?
C5 H5A 0.9300 . ?
C6 C7 1.385(7) . ?
C6 H6A 0.9300 . ?
C7 C8 1.393(7) . ?
C7 C10 1.478(6) . ?
C8 C9 1.377(7) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N1 180.000(1) 2_777 . ?
N1 Ni1 O1W 85.69(14) 2_777 . ?
N1 Ni1 O1W 94.31(14) . . ?
N1 Ni1 O1W 94.31(14) 2_777 2_777 ?
N1 Ni1 O1W 85.69(14) . 2_777 ?
O1W Ni1 O1W 180.000(1) . 2_777 ?
N1 Ni1 N3 90.79(14) 2_777 2_666 ?
N1 Ni1 N3 89.21(14) . 2_666 ?
O1W Ni1 N3 97.63(13) . 2_666 ?
O1W Ni1 N3 82.37(13) 2_777 2_666 ?
N1 Ni1 N3 89.21(14) 2_777 1_666 ?
N1 Ni1 N3 90.79(14) . 1_666 ?
O1W Ni1 N3 82.37(13) . 1_666 ?
O1W Ni1 N3 97.63(13) 2_777 1_666 ?
N3 Ni1 N3 180.000(2) 2_666 1_666 ?
Ni1 O1W H1WB 119(5) . . ?
Ni1 O1W H1WA 129(4) . . ?
H1WB O1W H1WA 109(6) . . ?
C1 N1 C2 105.4(4) . . ?
C1 N1 Ni1 132.0(3) . . ?
C2 N1 Ni1 120.4(3) . . ?
C1 N2 C3 106.7(4) . . ?
C1 N2 C4 128.8(4) . . ?
C3 N2 C4 124.2(4) . . ?
C10 N3 N4 105.2(4) . . ?
C10 N3 Ni1 143.8(3) . 1_444 ?
N4 N3 Ni1 110.3(3) . 1_444 ?
N5 N4 N3 109.0(4) . . ?
N4 N5 N6 110.2(3) . . ?
C10 N6 N5 104.4(4) . . ?
N1 C1 N2 111.7(4) . . ?
N1 C1 H1A 124.1 . . ?
N2 C1 H1A 124.1 . . ?
C3 C2 N1 110.5(4) . . ?
C3 C2 H2A 124.8 . . ?
N1 C2 H2A 124.8 . . ?
C2 C3 N2 105.6(4) . . ?
C2 C3 H3A 127.2 . . ?
N2 C3 H3A 127.2 . . ?
C5 C4 C9 120.1(4) . . ?
C5 C4 N2 119.9(4) . . ?
C9 C4 N2 120.0(4) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 120.6(5) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 C10 119.8(4) . . ?
C8 C7 C10 121.4(4) . . ?
C9 C8 C7 121.3(5) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C4 119.0(5) . . ?
C8 C9 H9A 120.5 . . ?
C4 C9 H9A 120.5 . . ?
N6 C10 N3 111.1(4) . . ?
N6 C10 C7 124.0(4) . . ?
N3 C10 C7 124.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.08
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.107
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1892466'
loop_
_audit_author_name
_audit_author_address
'Jian Zhou'
;Chongqing normal university
China
;
_audit_update_record             
;
2019-01-22 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H14 Co N12'
_chemical_formula_sum            'C20 H14 Co N12'
_chemical_formula_weight         481.36

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   9.3788(6)
_cell_length_b                   12.9170(7)
_cell_length_c                   31.877(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.654(2)
_cell_angle_gamma                90.00
_cell_volume                     3843.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    14381
_cell_measurement_theta_min      2.89
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_T_max  0.9752
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14381
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3380
_reflns_number_gt                3094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0319P)²+8.0762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3380
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0779
_refine_ls_wR_factor_gt          0.0758
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.01103(3) 0.83932(2) 0.366606(9) 0.02114(10) Uani 1 1 d . . .
C1 C 0.0682(2) 1.10917(17) 0.31078(7) 0.0240(5) Uani 1 1 d . . .
C2 C 0.0671(2) 1.22282(17) 0.31026(7) 0.0231(5) Uani 1 1 d . . .
C3 C 0.1634(3) 1.27798(17) 0.28853(7) 0.0283(5) Uani 1 1 d . . .
H3A H 0.2276 1.2421 0.2735 0.034 Uiso 1 1 calc R . .
C4 C 0.1660(3) 1.38477(18) 0.28875(7) 0.0276(5) Uani 1 1 d . . .
H4A H 0.2316 1.4207 0.2742 0.033 Uiso 1 1 calc R . .
C5 C 0.0689(2) 1.43760(16) 0.31105(7) 0.0220(5) Uani 1 1 d . . .
C6 C -0.0297(2) 1.38428(17) 0.33218(7) 0.0263(5) Uani 1 1 d . . .
H6A H -0.0962 1.4202 0.3464 0.032 Uiso 1 1 calc R . .
C7 C -0.0292(2) 1.27746(18) 0.33212(7) 0.0274(5) Uani 1 1 d . . .
H7A H -0.0943 1.2417 0.3469 0.033 Uiso 1 1 calc R . .
C8 C 0.1417(3) 1.61323(18) 0.28753(8) 0.0324(6) Uani 1 1 d . . .
H8A H 0.1909 1.5938 0.2648 0.039 Uiso 1 1 calc R . .
C9 C 0.1231(3) 1.70968(19) 0.30133(8) 0.0331(6) Uani 1 1 d . . .
H9A H 0.1575 1.7693 0.2894 0.040 Uiso 1 1 calc R . .
C10 C 0.0175(3) 1.60864(17) 0.34212(7) 0.0287(5) Uani 1 1 d . . .
H10A H -0.0341 1.5840 0.3635 0.034 Uiso 1 1 calc R . .
C11 C 0.1740(2) 0.89837(17) 0.45496(7) 0.0234(5) Uani 1 1 d . . .
C12 C 0.0925(2) 0.83878(17) 0.48388(7) 0.0242(5) Uani 1 1 d . . .
C13 C 0.0660(3) 0.88265(19) 0.52218(7) 0.0314(5) Uani 1 1 d . . .
H13A H 0.1017 0.9482 0.5292 0.038 Uiso 1 1 calc R . .
C14 C -0.0128(3) 0.83034(19) 0.55005(7) 0.0315(5) Uani 1 1 d . . .
H14A H -0.0285 0.8596 0.5758 0.038 Uiso 1 1 calc R . .
C15 C -0.0674(2) 0.73362(17) 0.53871(7) 0.0238(5) Uani 1 1 d . . .
C16 C -0.0399(2) 0.68791(18) 0.50115(7) 0.0271(5) Uani 1 1 d . . .
H16A H -0.0757 0.6224 0.4941 0.033 Uiso 1 1 calc R . .
C17 C 0.0411(2) 0.74028(17) 0.47416(7) 0.0265(5) Uani 1 1 d . . .
H17A H 0.0614 0.7091 0.4491 0.032 Uiso 1 1 calc R . .
C18 C -0.1676(3) 0.57459(18) 0.57055(7) 0.0292(5) Uani 1 1 d . . .
H18A H -0.1150 0.5240 0.5582 0.035 Uiso 1 1 calc R . .
C19 C -0.2705(2) 0.55934(18) 0.59668(7) 0.0264(5) Uani 1 1 d . . .
H19A H -0.3006 0.4951 0.6056 0.032 Uiso 1 1 calc R . .
C20 C -0.2525(2) 0.72427(18) 0.58909(7) 0.0248(5) Uani 1 1 d . . .
H20A H -0.2666 0.7952 0.5914 0.030 Uiso 1 1 calc R . .
N1 N -0.0083(2) 1.05192(14) 0.33509(6) 0.0278(4) Uani 1 1 d . . .
N2 N 0.0261(2) 0.95438(14) 0.32537(6) 0.0260(4) Uani 1 1 d . . .
N3 N 0.1196(2) 0.95358(14) 0.29691(6) 0.0310(5) Uani 1 1 d . . .
N4 N 0.1475(2) 1.05063(15) 0.28708(6) 0.0331(5) Uani 1 1 d . . .
N5 N 0.07374(19) 1.54844(14) 0.31343(5) 0.0223(4) Uani 1 1 d . . .
N6 N 0.0454(2) 1.70734(14) 0.33586(6) 0.0254(4) Uani 1 1 d . . .
N7 N 0.1574(2) 0.89198(14) 0.41252(6) 0.0255(4) Uani 1 1 d . . .
N8 N 0.2511(2) 0.96217(15) 0.39908(6) 0.0306(5) Uani 1 1 d . . .
N9 N 0.3179(2) 1.00700(16) 0.43181(6) 0.0322(5) Uani 1 1 d . . .
N10 N 0.2717(2) 0.96911(16) 0.46770(6) 0.0315(5) Uani 1 1 d . . .
N11 N -0.15599(19) 0.68053(14) 0.56591(6) 0.0231(4) Uani 1 1 d . . .
N12 N -0.32407(19) 0.65346(14) 0.60811(6) 0.0240(4) 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 N2 1.9983(18) . ?
Co1 N12 2.0028(18) 7_466 ?
Co1 N6 2.0083(18) 1_545 ?
Co1 N7 2.0234(19) . ?
C1 N1 1.331(3) . ?
C1 N4 1.344(3) . ?
C1 C2 1.468(3) . ?
C2 C7 1.387(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.388(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.381(3) . ?
C5 N5 1.434(3) . ?
C6 C7 1.380(3) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.338(3) . ?
C8 N5 1.375(3) . ?
C8 H8A 0.9300 . ?
C9 N6 1.379(3) . ?
C9 H9A 0.9300 . ?
C10 N6 1.321(3) . ?
C10 N5 1.347(3) . ?
C10 H10A 0.9300 . ?
C11 N10 1.329(3) . ?
C11 N7 1.349(3) . ?
C11 C12 1.472(3) . ?
C12 C17 1.385(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.386(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.385(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(3) . ?
C15 N11 1.433(3) . ?
C16 C17 1.380(3) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.350(3) . ?
C18 N11 1.382(3) . ?
C18 H18A 0.9300 . ?
C19 N12 1.378(3) . ?
C19 H19A 0.9300 . ?
C20 N12 1.317(3) . ?
C20 N11 1.348(3) . ?
C20 H20A 0.9300 . ?
N1 N2 1.344(3) . ?
N2 N3 1.322(3) . ?
N3 N4 1.325(3) . ?
N6 Co1 2.0083(18) 1_565 ?
N7 N8 1.361(3) . ?
N8 N9 1.299(3) . ?
N9 N10 1.354(3) . ?
N12 Co1 2.0028(18) 7_466 ?

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
N2 Co1 N12 110.58(8) . 7_466 ?
N2 Co1 N6 106.57(8) . 1_545 ?
N12 Co1 N6 115.15(8) 7_466 1_545 ?
N2 Co1 N7 97.98(8) . . ?
N12 Co1 N7 104.59(7) 7_466 . ?
N6 Co1 N7 120.54(8) 1_545 . ?
N1 C1 N4 112.0(2) . . ?
N1 C1 C2 124.0(2) . . ?
N4 C1 C2 124.02(19) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 121.0(2) . . ?
C4 C3 C2 121.5(2) . . ?
C4 C3 H3A 119.2 . . ?
C2 C3 H3A 119.2 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 N5 119.43(19) . . ?
C4 C5 N5 119.93(19) . . ?
C7 C6 C5 119.7(2) . . ?
C7 C6 H6A 120.2 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7A 119.6 . . ?
C2 C7 H7A 119.6 . . ?
C9 C8 N5 106.6(2) . . ?
C9 C8 H8A 126.7 . . ?
N5 C8 H8A 126.7 . . ?
C8 C9 N6 109.7(2) . . ?
C8 C9 H9A 125.1 . . ?
N6 C9 H9A 125.1 . . ?
N6 C10 N5 110.97(19) . . ?
N6 C10 H10A 124.5 . . ?
N5 C10 H10A 124.5 . . ?
N10 C11 N7 110.88(19) . . ?
N10 C11 C12 123.6(2) . . ?
N7 C11 C12 125.49(19) . . ?
C17 C12 C13 118.8(2) . . ?
C17 C12 C11 122.1(2) . . ?
C13 C12 C11 119.1(2) . . ?
C14 C13 C12 121.1(2) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C16 C15 C14 121.0(2) . . ?
C16 C15 N11 119.2(2) . . ?
C14 C15 N11 119.7(2) . . ?
C17 C16 C15 119.5(2) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C16 C17 C12 120.8(2) . . ?
C16 C17 H17A 119.6 . . ?
C12 C17 H17A 119.6 . . ?
C19 C18 N11 106.2(2) . . ?
C19 C18 H18A 126.9 . . ?
N11 C18 H18A 126.9 . . ?
C18 C19 N12 109.6(2) . . ?
C18 C19 H19A 125.2 . . ?
N12 C19 H19A 125.2 . . ?
N12 C20 N11 111.2(2) . . ?
N12 C20 H20A 124.4 . . ?
N11 C20 H20A 124.4 . . ?
C1 N1 N2 103.36(17) . . ?
N3 N2 N1 110.86(17) . . ?
N3 N2 Co1 122.70(14) . . ?
N1 N2 Co1 120.75(14) . . ?
N2 N3 N4 108.36(17) . . ?
N3 N4 C1 105.42(18) . . ?
C10 N5 C8 106.96(19) . . ?
C10 N5 C5 126.84(19) . . ?
C8 N5 C5 126.15(18) . . ?
C10 N6 C9 105.67(18) . . ?
C10 N6 Co1 134.59(15) . 1_565 ?
C9 N6 Co1 119.59(15) . 1_565 ?
C11 N7 N8 105.13(18) . . ?
C11 N7 Co1 138.50(15) . . ?
N8 N7 Co1 114.15(14) . . ?
N9 N8 N7 108.61(17) . . ?
N8 N9 N10 110.41(18) . . ?
C11 N10 N9 104.98(18) . . ?
C20 N11 C18 107.00(18) . . ?
C20 N11 C15 126.28(19) . . ?
C18 N11 C15 126.51(19) . . ?
C20 N12 C19 105.96(18) . . ?
C20 N12 Co1 131.23(16) . 7_466 ?
C19 N12 Co1 120.27(14) . 7_466 ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.050
