# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_n160527a_sq
_database_code_depnum_ccdc_archive 'CCDC 1531325'
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-06-08
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.05.30 svn.r93eb12d9 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C26 H16 Co N6 O4, 3[H2O]'
_chemical_formula_sum            'C26 H22 Co1 N6 O7'
_chemical_formula_weight         589.434
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Co 0.35001 0.97719 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1722(11)
_cell_length_b                   11.4638(13)
_cell_length_c                   13.3885(16)
_cell_angle_alpha                112.942(2)
_cell_angle_beta                 112.305(2)
_cell_angle_gamma                90.803(2)
_cell_volume                     1305.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2673
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.66
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0337 after correction.
The Ratio of minimum to maximum transmission is 0.8835.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      .
_exptl_crystal_description       Block
_exptl_crystal_F_000             607.167
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.9979
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9818
_diffrn_reflns_point_group_measured_fraction_full 0.9979
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.82
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              12
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4178
_reflns_number_total             4858
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.3787
_refine_diff_density_min         -0.2993
_refine_diff_density_rms         0.0647
_refine_ls_d_res_high            0.8255
_refine_ls_d_res_low             11.2000
_refine_ls_goodness_of_fit_ref   1.0859
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4858
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.0774
_refine_ls_shift/su_max          -0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+0.0345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0969
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 N1, N2, N3, C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C2, N3, N1, C1, N2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C25(H25)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1 Co 0.32752(3) 0.37594(2) 0.49723(2) 0.02106(11) Uani 1.000000 . .
O1 O 0.22655(15) 0.24974(15) 0.54800(14) 0.0331(4) Uani 1.000000 . .
O2 O 0.11155(16) 0.38236(14) 0.48377(15) 0.0325(4) Uani 1.000000 . .
O3 O -0.32845(16) 0.48795(14) 0.56346(14) 0.0315(4) Uani 1.000000 . .
O4 O -0.47694(15) 0.31988(13) 0.53009(13) 0.0283(4) Uani 1.000000 . .
N1 N 0.25770(19) 0.22074(17) 0.32273(15) 0.0291(4) Uani 1.000000 . U
N2 N 0.26147(19) 0.06118(17) 0.16938(16) 0.0303(4) Uani 1.000000 . U
N3 N 0.1226(2) 0.0492(2) 0.1527(2) 0.0632(7) Uani 1.000000 . U
N4 N 0.4194(2) -0.31594(17) -0.16299(16) 0.0319(5) Uani 1.000000 . .
N5 N 0.5589(2) -0.3244(2) -0.14631(18) 0.0457(6) Uani 1.000000 . .
N6 N 0.4047(2) -0.47520(17) -0.32452(16) 0.0308(4) Uani 1.000000 . .
C1 C 0.3392(2) 0.1617(2) 0.27042(19) 0.0311(5) Uani 1.000000 . U
H1 H 0.4388(2) 0.1875(2) 0.30082(19) 0.0373(6) Uiso 1.000000 R .
C2 C 0.1262(3) 0.1480(3) 0.2468(2) 0.0542(8) Uani 1.000000 . U
H2 H 0.0438(3) 0.1661(3) 0.2599(2) 0.0651(9) Uiso 1.000000 R .
C3 C 0.3067(2) -0.0321(2) 0.08544(19) 0.0292(5) Uani 1.000000 . .
C4 C 0.3800(2) -0.1219(2) 0.11926(19) 0.0314(5) Uani 1.000000 . .
C5 C 0.4171(3) -0.1238(3) 0.2320(2) 0.0446(7) Uani 1.000000 . .
H5 H 0.3889(3) -0.0642(3) 0.2870(2) 0.0535(8) Uiso 1.000000 R .
C6 C 0.4924(3) -0.2102(3) 0.2611(2) 0.0543(8) Uani 1.000000 . .
H6 H 0.5172(3) -0.2083(3) 0.3362(2) 0.0651(9) Uiso 1.000000 R .
C7 C 0.5339(3) -0.3031(3) 0.1789(3) 0.0555(8) Uani 1.000000 . .
H7 H 0.5869(3) -0.3614(3) 0.2005(3) 0.0666(9) Uiso 1.000000 R .
C8 C 0.4975(3) -0.3086(2) 0.0690(2) 0.0442(7) Uani 1.000000 . .
H8 H 0.5229(3) -0.3727(2) 0.0149(2) 0.0530(8) Uiso 1.000000 R .
C9 C 0.4211(3) -0.2182(2) 0.0347(2) 0.0322(5) Uani 1.000000 . .
C10 C 0.3847(2) -0.2164(2) -0.07586(19) 0.0307(5) Uani 1.000000 . .
C11 C 0.3187(2) -0.1222(2) -0.10668(18) 0.0288(5) Uani 1.000000 . .
C12 C 0.2938(3) -0.1138(2) -0.2155(2) 0.0385(6) Uani 1.000000 . .
H12 H 0.3193(3) -0.1755(2) -0.2712(2) 0.0462(7) Uiso 1.000000 R .
C13 C 0.2342(3) -0.0185(3) -0.2391(2) 0.0470(7) Uani 1.000000 . .
H13 H 0.2215(3) -0.0134(3) -0.3097(2) 0.0564(8) Uiso 1.000000 R .
C14 C 0.1909(3) 0.0737(2) -0.1575(2) 0.0453(7) Uani 1.000000 . .
H14 H 0.1483(3) 0.1384(2) -0.1755(2) 0.0544(8) Uiso 1.000000 R .
C15 C 0.2101(2) 0.0697(2) -0.0537(2) 0.0368(6) Uani 1.000000 . .
H15 H 0.1794(2) 0.1308(2) -0.0016(2) 0.0442(7) Uiso 1.000000 R .
C16 C 0.2767(2) -0.0269(2) -0.02282(18) 0.0272(5) Uani 1.000000 . .
C17 C 0.5428(3) -0.4206(2) -0.2456(2) 0.0408(6) Uani 1.000000 . .
H17 H 0.6211(3) -0.4496(2) -0.2609(2) 0.0490(8) Uiso 1.000000 R .
C18 C 0.3301(3) -0.4069(2) -0.2694(2) 0.0342(6) Uani 1.000000 . .
H18 H 0.2297(3) -0.4201(2) -0.3001(2) 0.0411(7) Uiso 1.000000 R .
C19 C 0.1172(2) 0.30084(19) 0.52553(18) 0.0238(5) Uani 1.000000 . .
C20 C -0.0082(2) 0.26424(19) 0.54686(18) 0.0222(5) Uani 1.000000 . .
C21 C -0.0156(2) 0.1588(2) 0.5725(2) 0.0361(6) Uani 1.000000 . .
H21 H 0.0611(2) 0.1149(2) 0.5825(2) 0.0434(7) Uiso 1.000000 R .
C22 C -0.1359(3) 0.1189(2) 0.5831(3) 0.0468(7) Uani 1.000000 . .
H22 H -0.1418(3) 0.0467(2) 0.5980(3) 0.0561(8) Uiso 1.000000 R .
C23 C -0.2484(3) 0.1870(2) 0.5715(2) 0.0380(6) Uani 1.000000 . .
H23 H -0.3309(3) 0.1586(2) 0.5764(2) 0.0456(7) Uiso 1.000000 R .
C24 C -0.2390(2) 0.29628(19) 0.55286(18) 0.0232(5) Uani 1.000000 . .
C25 C -0.1184(2) 0.33426(19) 0.53894(18) 0.0222(4) Uani 1.000000 . .
H25 H -0.1122(2) 0.40664(19) 0.52435(18) 0.0267(5) Uiso 1.000000 R .
C26 C -0.3568(2) 0.3740(2) 0.54707(18) 0.0227(5) Uani 1.000000 . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.2058(16) . y
Co1 O2 2.1398(14) . y
Co1 O3 2.0220(15) 2_566 y
Co1 O4 2.0384(14) 1_655 y
Co1 N1 2.1431(17) . y
Co1 N6 2.1423(17) 1_566 y
O1 C19 1.254(2) . ?
O2 C19 1.255(3) . ?
O3 C26 1.247(2) . ?
O4 C26 1.260(2) . ?
N1 C1 1.312(3) . ?
N1 C2 1.339(3) . ?
N2 N3 1.340(3) . ?
N2 C1 1.315(3) . ?
N2 C3 1.445(3) . ?
N3 C2 1.313(3) . ?
N4 N5 1.361(3) . ?
N4 C10 1.440(3) . ?
N4 C18 1.332(3) . ?
N5 C17 1.303(3) . ?
N6 C17 1.347(3) . ?
N6 C18 1.313(3) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.396(3) . ?
C3 C16 1.389(3) . ?
C4 C5 1.420(3) . ?
C4 C9 1.440(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.346(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.405(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.348(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.418(3) . ?
C9 C10 1.392(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.423(3) . ?
C11 C16 1.435(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.344(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.408(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.422(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.496(3) . ?
C20 C21 1.387(3) . ?
C20 C25 1.383(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.378(3) . ?
C24 C25 1.397(3) . ?
C24 C26 1.500(3) . ?
C25 H25 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
O2 Co1 O1 60.00(6) . . y
O3 Co1 O1 153.39(6) 2_566 . y
O3 Co1 O2 93.39(6) 2_566 . y
O4 Co1 O1 99.04(6) 1_655 . y
O4 Co1 O2 159.04(6) 1_655 . y
O4 Co1 O3 107.57(6) 1_655 2_566 y
N1 Co1 O1 88.77(7) . . y
N1 Co1 O2 93.23(6) . . y
N1 Co1 O3 92.94(7) . 2_566 y
N1 Co1 O4 85.43(6) . 1_655 y
N6 Co1 O1 89.88(7) 1_566 . y
N6 Co1 O2 88.52(7) 1_566 . y
N6 Co1 O3 89.53(7) 1_566 2_566 y
N6 Co1 O4 92.02(6) 1_566 1_655 y
N6 Co1 N1 176.89(7) 1_566 . y
C19 O1 Co1 88.37(13) . . ?
C19 O2 Co1 91.37(12) . . ?
C26 O3 Co1 151.89(15) . 2_566 ?
C26 O4 Co1 131.45(14) . 1_455 ?
C1 N1 Co1 127.45(15) . . ?
C2 N1 Co1 129.92(16) . . ?
C2 N1 C1 102.05(18) . . ?
C1 N2 N3 109.48(18) . . ?
C3 N2 N3 120.73(17) . . ?
C3 N2 C1 129.73(18) . . ?
C2 N3 N2 102.4(2) . . ?
C10 N4 N5 121.62(17) . . ?
C18 N4 N5 109.51(17) . . ?
C18 N4 C10 128.81(19) . . ?
C17 N5 N4 102.21(19) . . ?
C17 N6 Co1 128.07(15) . 1_544 ?
C18 N6 Co1 128.74(16) . 1_544 ?
C18 N6 C17 102.93(18) . . ?
N2 C1 N1 111.13(19) . . ?
H1 C1 N1 124.43(12) . . ?
H1 C1 N2 124.43(12) . . ?
N3 C2 N1 114.9(2) . . ?
H2 C2 N1 122.54(13) . . ?
H2 C2 N3 122.54(15) . . ?
C4 C3 N2 117.4(2) . . ?
C16 C3 N2 118.72(19) . . ?
C16 C3 C4 123.85(19) . . ?
C5 C4 C3 124.1(2) . . ?
C9 C4 C3 118.0(2) . . ?
C9 C4 C5 117.9(2) . . ?
H5 C5 C4 119.32(14) . . ?
C6 C5 C4 121.4(2) . . ?
C6 C5 H5 119.32(16) . . ?
H6 C6 C5 119.72(16) . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.72(16) . . ?
H7 C7 C6 119.64(16) . . ?
C8 C7 C6 120.7(2) . . ?
C8 C7 H7 119.64(16) . . ?
H8 C8 C7 119.47(16) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.47(14) . . ?
C8 C9 C4 118.3(2) . . ?
C10 C9 C4 118.0(2) . . ?
C10 C9 C8 123.7(2) . . ?
C9 C10 N4 118.3(2) . . ?
C11 C10 N4 117.9(2) . . ?
C11 C10 C9 123.78(19) . . ?
C12 C11 C10 123.6(2) . . ?
C16 C11 C10 118.1(2) . . ?
C16 C11 C12 118.3(2) . . ?
H12 C12 C11 119.39(13) . . ?
C13 C12 C11 121.2(2) . . ?
C13 C12 H12 119.39(16) . . ?
H13 C13 C12 119.84(16) . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.84(15) . . ?
H14 C14 C13 119.47(15) . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.47(15) . . ?
H15 C15 C14 119.62(15) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.62(14) . . ?
C11 C16 C3 118.2(2) . . ?
C15 C16 C3 123.6(2) . . ?
C15 C16 C11 118.2(2) . . ?
N6 C17 N5 115.3(2) . . ?
H17 C17 N5 122.37(14) . . ?
H17 C17 N6 122.37(12) . . ?
N6 C18 N4 110.1(2) . . ?
H18 C18 N4 124.95(13) . . ?
H18 C18 N6 124.95(13) . . ?
O2 C19 O1 120.1(2) . . ?
C20 C19 O1 120.5(2) . . ?
C20 C19 O2 119.42(18) . . ?
C21 C20 C19 120.19(18) . . ?
C25 C20 C19 119.97(19) . . ?
C25 C20 C21 119.83(19) . . ?
H21 C21 C20 119.84(12) . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.84(14) . . ?
H22 C22 C21 120.16(14) . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.16(14) . . ?
H23 C23 C22 119.68(14) . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.68(12) . . ?
C25 C24 C23 119.35(19) . . ?
C26 C24 C23 120.69(19) . . ?
C26 C24 C25 119.96(19) . . ?
C24 C25 C20 120.02(19) . . ?
H25 C25 C20 119.99(12) . . ?
H25 C25 C24 119.99(12) . . ?
O4 C26 O3 124.60(19) . . ?
C24 C26 O3 118.48(18) . . ?
C24 C26 O4 116.87(18) . . ?

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
Co1 O1 C19 O2 3.82(13) . . . . ?
Co1 O1 C19 C20 -176.88(9) . . . . ?
Co1 O2 C19 O1 -3.93(13) . . . . ?
Co1 O2 C19 C20 176.76(9) . . . . ?
Co1 O3 C26 O4 -85.7(3) 2_566 . . . ?
Co1 O3 C26 C24 97.0(3) 2_566 . . . ?
Co1 O4 C26 O3 10.58(19) 1_455 . . . ?
Co1 O4 C26 C24 -172.13(17) 1_455 . . . ?
Co1 N1 C1 N2 172.6(2) . . . . ?
Co1 N1 C2 N3 -171.5(3) . . . . ?
Co1 N6 C17 N5 174.6(2) 1_544 . . . ?
Co1 N6 C18 N4 -174.3(2) 1_544 . . . ?
O1 C19 C20 C21 -10.8(2) . . . . ?
O1 C19 C20 C25 170.36(19) . . . . ?
O2 C19 C20 C21 168.5(2) . . . . ?
O2 C19 C20 C25 -10.3(2) . . . . ?
O3 C26 C24 C23 160.3(2) . . . . ?
O3 C26 C24 C25 -19.9(2) . . . . ?
O4 C26 C24 C23 -17.2(2) . . . . ?
O4 C26 C24 C25 162.67(18) . . . . ?
N1 C1 N2 N3 -1.2(3) . . . . ?
N1 C1 N2 C3 -178.22(18) . . . . ?
N1 C2 N3 N2 -0.8(3) . . . . ?
N2 C3 C4 C5 -2.5(3) . . . . ?
N2 C3 C4 C9 177.87(19) . . . . ?
N2 C3 C16 C11 -178.38(19) . . . . ?
N2 C3 C16 C15 3.4(3) . . . . ?
N4 N5 C17 N6 -0.3(2) . . . . ?
N4 C10 C9 C4 -177.1(2) . . . . ?
N4 C10 C9 C8 3.5(3) . . . . ?
N4 C10 C11 C12 -4.8(3) . . . . ?
N4 C10 C11 C16 176.62(19) . . . . ?
N4 C18 N6 C17 0.1(2) . . . . ?
N5 C17 N6 C18 0.1(3) . . . . ?
C3 C4 C5 C6 -177.6(3) . . . . ?
C3 C4 C9 C8 179.1(2) . . . . ?
C3 C4 C9 C10 -0.3(2) . . . . ?
C3 C16 C11 C10 1.3(2) . . . . ?
C3 C16 C11 C12 -177.3(2) . . . . ?
C3 C16 C15 C14 176.3(2) . . . . ?
C4 C5 C6 C7 -1.4(3) . . . . ?
C4 C9 C8 C7 -1.5(3) . . . . ?
C4 C9 C10 C11 4.1(3) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C7 C8 C9 2.3(4) . . . . ?
C7 C8 C9 C10 177.8(3) . . . . ?
C8 C9 C10 C11 -175.3(2) . . . . ?
C9 C10 C11 C12 174.0(2) . . . . ?
C9 C10 C11 C16 -4.6(3) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C10 C11 C16 C15 179.6(2) . . . . ?
C11 C12 C13 C14 -1.9(3) . . . . ?
C11 C16 C15 C14 -1.9(3) . . . . ?
C12 C13 C14 C15 1.0(3) . . . . ?
C13 C14 C15 C16 0.9(3) . . . . ?
C19 C20 C21 C22 -175.0(2) . . . . ?
C19 C20 C25 C24 176.76(18) . . . . ?
C20 C21 C22 C23 -1.9(3) . . . . ?
C20 C25 C24 C23 -1.6(2) . . . . ?
C20 C25 C24 C26 178.58(18) . . . . ?
C21 C22 C23 C24 -1.9(3) . . . . ?
C22 C23 C24 C25 3.6(3) . . . . ?
C22 C23 C24 C26 -176.6(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 278.1 59.7 '6 H2O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
N1 N2 0.001000 -0.001804 0.001478 0.000637
N1 N2 0.001000 -0.001804 0.001478 0.000637
N1 N3 0.001000 -0.003642 -0.000336 -0.004394
N1 N3 0.001000 -0.003642 -0.000336 -0.004394
N1 C1 0.001000 -0.000292 0.000600 -0.000263
N1 C1 0.001000 -0.000292 0.000600 -0.000263
N1 C2 0.001000 -0.002313 -0.000410 -0.001862
N1 C2 0.001000 -0.002313 -0.000410 -0.001862
N2 N3 0.001000 0.000382 -0.000696 -0.001167
N2 N3 0.001000 0.000382 -0.000696 -0.001167
N2 C1 0.001000 -0.000338 0.000554 -0.000666
N2 C1 0.001000 -0.000338 0.000554 -0.000666
N2 C2 0.001000 0.000691 -0.004146 -0.003252
N2 C2 0.001000 0.000691 -0.004146 -0.003252
N3 C1 0.001000 -0.002012 0.000148 0.003029
N3 C1 0.001000 -0.002012 0.000148 0.003029
N3 C2 0.001000 -0.000699 -0.000402 0.000214
N3 C2 0.001000 -0.000699 -0.000402 0.000214
C1 C2 0.001000 0.000524 -0.001186 -0.001867
C1 C2 0.001000 0.000524 -0.001186 -0.001867

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
N3 0.0050
C2 0.0050

####################################################################### 
# 
# 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_n160525b
_database_code_depnum_ccdc_archive 'CCDC 1531326'
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H16 Co N6 O4, C3 H7 N O'
_chemical_formula_sum            'C29 H23 Co N7 O5'
_chemical_formula_weight         608.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1872(8)
_cell_length_b                   11.7035(9)
_cell_length_c                   13.0008(10)
_cell_angle_alpha                113.5490(10)
_cell_angle_beta                 110.3460(10)
_cell_angle_gamma                90.9320(10)
_cell_volume                     1310.40(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5009
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1201 before and 0.0272 after correction.
The Ratio of minimum to maximum transmission is 0.8239.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             626
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0172
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         1.853
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4847
_reflns_number_total             5409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0504P)²+0.5615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N7-C32
 1.35 with sigma of 0.02
 O5-C32
 1.25 with sigma of 0.02
 C30-C31
 2.45 with sigma of 0.04
 C31-C32
 2.45 with sigma of 0.04
 C32-C30
 2.45 with sigma of 0.04
 O5-N7
 2.3 with sigma of 0.04
3. Rigid bond restraints
 Co1, O4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5. Others
 Fixed Sof: C27(0.9) H27A(0.9) H27B(0.9) H27C(0.9) C28(0.9) H28A(0.9)
 H28B(0.9) H28C(0.9) C29(0.9) H29(0.9) C31(0.1) H31A(0.1) H31B(0.1) H31C(0.1)
 C30(0.1) H30A(0.1) H30B(0.1) H30C(0.1) C32(0.1) H32(0.1)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C21(H21), C23(H23), C24(H24), C25(H25), C29(H29),
  C32(H32)
6.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.82913(2) 0.62088(2) 0.50626(2) 0.01976(9) Uani 1 1 d . U . . .
O1 O 0.99128(13) 0.67243(12) 0.46503(12) 0.0266(3) Uani 1 1 d . . . . .
O2 O 1.09920(14) 0.50487(12) 0.42624(13) 0.0290(3) Uani 1 1 d . . . . .
O3 O 1.62541(14) 0.61815(13) 0.52637(13) 0.0309(3) Uani 1 1 d . . . . .
O4 O 0.68371(14) 0.74292(13) 0.45500(13) 0.0307(3) Uani 1 1 d . U . . .
O5 O 0.0704(4) 0.4329(4) -0.1341(3) 0.1263(12) Uani 1 1 d D . . . .
N1 N 0.72457(17) 0.47080(15) 0.32656(14) 0.0292(3) Uani 1 1 d . . . . .
N2 N 0.58058(18) 0.31009(15) 0.16376(15) 0.0297(4) Uani 1 1 d . . . . .
N3 N 0.69560(19) 0.33052(18) 0.13810(17) 0.0414(5) Uani 1 1 d . . . . .
N4 N -0.06646(17) -0.22239(14) -0.31898(14) 0.0272(3) Uani 1 1 d . . . . .
N5 N 0.09408(17) -0.06435(15) -0.16725(14) 0.0275(3) Uani 1 1 d . . . . .
N6 N -0.0309(2) -0.0397(2) -0.15568(19) 0.0546(6) Uani 1 1 d . . . . .
N7 N 0.1511(3) 0.4096(3) 0.0420(3) 0.0775(8) Uani 1 1 d D . . . .
C1 C 0.6000(2) 0.39572(18) 0.27607(17) 0.0300(4) Uani 1 1 d . . . . .
H1 H 0.535155 0.401301 0.312844 0.036 Uiso 1 1 calc R U . . .
C2 C 0.7780(2) 0.4273(2) 0.2384(2) 0.0386(5) Uani 1 1 d . . . . .
H2 H 0.866255 0.463474 0.248514 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4612(2) 0.21036(17) 0.07632(17) 0.0277(4) Uani 1 1 d . . . . .
C4 C 0.4266(2) 0.11589(17) 0.10787(16) 0.0265(4) Uani 1 1 d . . . . .
C5 C 0.5103(2) 0.1059(2) 0.21702(18) 0.0341(4) Uani 1 1 d . . . . .
H5 H 0.591521 0.166472 0.272767 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4738(3) 0.0104(2) 0.2406(2) 0.0405(5) Uani 1 1 d . . . . .
H6 H 0.531087 0.005112 0.311430 0.049 Uiso 1 1 calc R U . . .
C7 C 0.3500(3) -0.0813(2) 0.1592(2) 0.0395(5) Uani 1 1 d . . . . .
H7 H 0.326037 -0.146219 0.177031 0.047 Uiso 1 1 calc R U . . .
C8 C 0.2652(2) -0.07568(18) 0.05494(18) 0.0317(4) Uani 1 1 d . . . . .
H8 H 0.182461 -0.135648 0.003114 0.038 Uiso 1 1 calc R U . . .
C9 C 0.3015(2) 0.02072(17) 0.02416(16) 0.0252(4) Uani 1 1 d . . . . .
C10 C 0.2235(2) 0.02588(17) -0.08555(17) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.2637(2) 0.11469(18) -0.12053(17) 0.0287(4) Uani 1 1 d . . . . .
C12 C 0.1877(2) 0.1136(2) -0.23659(19) 0.0382(5) Uani 1 1 d . . . . .
H12 H 0.106262 0.052900 -0.291328 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2327(3) 0.1996(2) -0.2675(2) 0.0464(6) Uani 1 1 d . . . . .
H13 H 0.184212 0.195839 -0.344368 0.056 Uiso 1 1 calc R U . . .
C14 C 0.3528(3) 0.2952(2) -0.1840(2) 0.0458(6) Uani 1 1 d . . . . .
H14 H 0.381876 0.354370 -0.206306 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4265(2) 0.3024(2) -0.0722(2) 0.0391(5) Uani 1 1 d . . . . .
H15 H 0.504053 0.367453 -0.017969 0.047 Uiso 1 1 calc R U . . .
C16 C 0.3869(2) 0.21142(18) -0.03639(17) 0.0290(4) Uani 1 1 d . . . . .
C17 C 0.0695(2) -0.17196(18) -0.26522(18) 0.0318(4) Uani 1 1 d . . . . .
H17 H 0.139254 -0.207070 -0.292287 0.038 Uiso 1 1 calc R U . . .
C18 C -0.1229(2) -0.1380(2) -0.2485(2) 0.0465(6) Uani 1 1 d . . . . .
H18 H -0.219686 -0.148378 -0.264249 0.056 Uiso 1 1 calc R U . . .
C19 C 1.09129(18) 0.61801(16) 0.44523(16) 0.0212(3) Uani 1 1 d . . . . .
C20 C 1.20805(19) 0.69454(17) 0.44082(16) 0.0227(4) Uani 1 1 d . . . . .
C21 C 1.34080(18) 0.65889(16) 0.45779(16) 0.0206(3) Uani 1 1 d . . . . .
H21 H 1.357295 0.587253 0.471406 0.025 Uiso 1 1 calc R U . . .
C22 C 1.44883(18) 0.72961(16) 0.45452(16) 0.0214(3) Uani 1 1 d . . . . .
C23 C 1.4220(2) 0.83362(19) 0.42869(19) 0.0314(4) Uani 1 1 d . . . . .
H23 H 1.492567 0.878497 0.422180 0.038 Uiso 1 1 calc R U . . .
C24 C 1.2904(2) 0.8702(2) 0.4127(2) 0.0392(5) Uani 1 1 d . . . . .
H24 H 1.273218 0.940444 0.396739 0.047 Uiso 1 1 calc R U . . .
C25 C 1.1841(2) 0.8021(2) 0.4205(2) 0.0333(4) Uani 1 1 d . . . . .
H25 H 1.096859 0.828330 0.412192 0.040 Uiso 1 1 calc R U . . .
C26 C 1.59432(18) 0.69514(16) 0.47992(16) 0.0222(4) Uani 1 1 d . . . . .
C27 C 0.1381(6) 0.3458(6) 0.1140(5) 0.1141(18) Uani 0.9 1 d . . P A 1
H27A H 0.230726 0.335767 0.159171 0.171 Uiso 0.9 1 calc R U P A 1
H27B H 0.078694 0.263938 0.061242 0.171 Uiso 0.9 1 calc R U P A 1
H27C H 0.096393 0.395213 0.169347 0.171 Uiso 0.9 1 calc R U P A 1
C28 C 0.2602(5) 0.5273(5) 0.1092(5) 0.1063(16) Uani 0.9 1 d . . P A 1
H28A H 0.235803 0.588329 0.172180 0.160 Uiso 0.9 1 calc R U P A 1
H28B H 0.263563 0.561363 0.054004 0.160 Uiso 0.9 1 calc R U P A 1
H28C H 0.351550 0.508145 0.144903 0.160 Uiso 0.9 1 calc R U P A 1
C29 C 0.0697(5) 0.3743(5) -0.0716(5) 0.0899(13) Uani 0.9 1 d . . P A 1
H29 H 0.004996 0.298734 -0.110270 0.108 Uiso 0.9 1 calc R U P A 1
C31 C 0.013(3) 0.301(3) -0.030(3) 0.071(8) Uani 0.1 1 d D U P A 2
H31A H 0.028889 0.229281 -0.090748 0.106 Uiso 0.1 1 calc R U P A 2
H31B H -0.067188 0.332336 -0.067318 0.106 Uiso 0.1 1 calc R U P A 2
H31C H -0.005457 0.275397 0.026519 0.106 Uiso 0.1 1 calc R U P A 2
C30 C 0.235(5) 0.439(5) 0.157(3) 0.125(17) Uani 0.1 1 d D U P A 2
H30A H 0.179309 0.463485 0.206580 0.188 Uiso 0.1 1 calc R U P A 2
H30B H 0.309321 0.508914 0.185513 0.188 Uiso 0.1 1 calc R U P A 2
H30C H 0.275236 0.367559 0.162268 0.188 Uiso 0.1 1 calc R U P A 2
C32 C 0.160(4) 0.478(3) -0.021(2) 0.105(13) Uani 0.1 1 d D U P A 2
H32 H 0.226242 0.552359 0.014935 0.126 Uiso 0.1 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0546(12) . ?
Co1 O2 2.0224(13) 2_766 ?
Co1 O3 2.1813(13) 1_455 ?
Co1 O4 2.1959(13) . ?
Co1 N1 2.1466(16) . ?
Co1 N4 2.1410(15) 1_666 ?
O1 C19 1.258(2) . ?
O2 C19 1.256(2) . ?
O3 C26 1.260(2) . ?
O4 C26 1.257(2) 1_455 ?
O5 C29 1.256(5) . ?
O5 C32 1.306(19) . ?
N1 C1 1.318(2) . ?
N1 C2 1.359(3) . ?
N2 N3 1.367(2) . ?
N2 C1 1.341(2) . ?
N2 C3 1.437(2) . ?
N3 C2 1.310(3) . ?
N4 C17 1.314(2) . ?
N4 C18 1.344(3) . ?
N5 N6 1.356(2) . ?
N5 C10 1.437(2) . ?
N5 C17 1.326(2) . ?
N6 C18 1.314(3) . ?
N7 C27 1.446(5) . ?
N7 C28 1.486(5) . ?
N7 C29 1.300(5) . ?
N7 C31 1.60(3) . ?
N7 C30 1.33(3) . ?
N7 C32 1.378(18) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.402(3) . ?
C3 C16 1.401(3) . ?
C4 C5 1.431(3) . ?
C4 C9 1.439(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.350(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.408(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.359(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.421(3) . ?
C9 C10 1.397(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.431(3) . ?
C11 C16 1.436(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.350(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.410(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.351(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.423(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.508(2) . ?
C20 C21 1.391(2) . ?
C20 C25 1.395(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.389(2) . ?
C22 C23 1.394(3) . ?
C22 C26 1.501(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.386(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O3 158.61(5) . 1_455 ?
O1 Co1 O4 98.65(5) . . ?
O1 Co1 N1 92.33(6) . . ?
O1 Co1 N4 85.77(6) . 1_666 ?
O2 Co1 O1 104.13(5) 2_766 . ?
O2 Co1 O3 97.24(5) 2_766 1_455 ?
O2 Co1 O4 157.14(5) 2_766 . ?
O2 Co1 N1 91.15(6) 2_766 . ?
O2 Co1 N4 91.77(6) 2_766 1_666 ?
O3 Co1 O4 59.95(5) 1_455 . ?
N1 Co1 O3 88.03(6) . 1_455 ?
N1 Co1 O4 89.71(6) . . ?
N4 Co1 O3 92.82(6) 1_666 1_455 ?
N4 Co1 O4 88.07(6) 1_666 . ?
N4 Co1 N1 176.83(6) 1_666 . ?
C19 O1 Co1 131.34(12) . . ?
C19 O2 Co1 148.51(13) . 2_766 ?
C26 O3 Co1 89.83(10) . 1_655 ?
C26 O4 Co1 89.26(11) 1_455 . ?
C1 N1 Co1 130.10(14) . . ?
C1 N1 C2 103.31(16) . . ?
C2 N1 Co1 126.53(14) . . ?
N3 N2 C3 121.38(16) . . ?
C1 N2 N3 109.56(16) . . ?
C1 N2 C3 129.06(17) . . ?
C2 N3 N2 102.50(17) . . ?
C17 N4 Co1 126.96(13) . 1_444 ?
C17 N4 C18 102.53(16) . . ?
C18 N4 Co1 129.47(14) . 1_444 ?
N6 N5 C10 120.29(15) . . ?
C17 N5 N6 109.16(16) . . ?
C17 N5 C10 130.34(16) . . ?
C18 N6 N5 102.42(17) . . ?
C27 N7 C28 115.3(4) . . ?
C29 N7 C27 124.3(4) . . ?
C29 N7 C28 120.3(4) . . ?
C30 N7 C31 121(2) . . ?
C30 N7 C32 125(2) . . ?
C32 N7 C31 112.9(15) . . ?
N1 C1 N2 109.89(18) . . ?
N1 C1 H1 125.1 . . ?
N2 C1 H1 125.1 . . ?
N1 C2 H2 122.6 . . ?
N3 C2 N1 114.74(19) . . ?
N3 C2 H2 122.6 . . ?
C4 C3 N2 118.05(17) . . ?
C16 C3 N2 118.51(17) . . ?
C16 C3 C4 123.43(17) . . ?
C3 C4 C5 124.03(18) . . ?
C3 C4 C9 118.27(17) . . ?
C5 C4 C9 117.68(18) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.7(2) . . ?
C7 C6 H6 119.6 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.76(19) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.87(17) . . ?
C10 C9 C4 118.00(17) . . ?
C10 C9 C8 123.11(18) . . ?
C9 C10 N5 118.67(17) . . ?
C11 C10 N5 117.73(17) . . ?
C11 C10 C9 123.60(17) . . ?
C10 C11 C12 122.89(18) . . ?
C10 C11 C16 118.57(17) . . ?
C12 C11 C16 118.54(18) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(2) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(2) . . ?
C16 C15 H15 119.6 . . ?
C3 C16 C11 117.87(17) . . ?
C3 C16 C15 123.84(18) . . ?
C15 C16 C11 118.29(18) . . ?
N4 C17 N5 110.95(17) . . ?
N4 C17 H17 124.5 . . ?
N5 C17 H17 124.5 . . ?
N4 C18 H18 122.5 . . ?
N6 C18 N4 114.93(19) . . ?
N6 C18 H18 122.5 . . ?
O1 C19 C20 116.89(15) . . ?
O2 C19 O1 125.07(16) . . ?
O2 C19 C20 118.03(15) . . ?
C21 C20 C19 120.27(16) . . ?
C21 C20 C25 119.47(16) . . ?
C25 C20 C19 120.26(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.41(16) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.71(16) . . ?
C21 C22 C26 120.24(16) . . ?
C23 C22 C26 120.05(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.08(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.06(18) . . ?
C25 C24 H24 120.0 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.15(18) . . ?
C24 C25 H25 119.9 . . ?
O3 C26 Co1 60.11(9) . 1_655 ?
O3 C26 C22 119.25(15) . . ?
O4 C26 Co1 60.77(9) 1_655 1_655 ?
O4 C26 O3 120.66(16) 1_655 . ?
O4 C26 C22 120.09(16) 1_655 . ?
C22 C26 Co1 175.24(13) . 1_655 ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O5 C29 N7 126.0(5) . . ?
O5 C29 H29 117.0 . . ?
N7 C29 H29 117.0 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O5 C32 N7 116.2(17) . . ?
O5 C32 H32 121.9 . . ?
N7 C32 H32 121.9 . . ?

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
Co1 O1 C19 O2 13.0(3) . . . . ?
Co1 O1 C19 C20 -168.73(11) . . . . ?
Co1 O2 C19 O1 -93.5(3) 2_766 . . . ?
Co1 O2 C19 C20 88.2(3) 2_766 . . . ?
Co1 O3 C26 O4 -5.47(17) 1_655 . . 1_655 ?
Co1 O3 C26 C22 174.58(14) 1_655 . . . ?
Co1 N1 C1 N2 -176.36(13) . . . . ?
Co1 N1 C2 N3 176.90(15) . . . . ?
Co1 N4 C17 N5 169.92(13) 1_444 . . . ?
Co1 N4 C18 N6 -168.75(18) 1_444 . . . ?
O1 C19 C20 C21 159.73(16) . . . . ?
O1 C19 C20 C25 -19.8(3) . . . . ?
O2 C19 C20 C21 -21.9(3) . . . . ?
O2 C19 C20 C25 158.55(18) . . . . ?
N2 N3 C2 N1 -0.1(3) . . . . ?
N2 C3 C4 C5 -6.0(3) . . . . ?
N2 C3 C4 C9 175.82(16) . . . . ?
N2 C3 C16 C11 -177.05(17) . . . . ?
N2 C3 C16 C15 3.1(3) . . . . ?
N3 N2 C1 N1 -1.0(2) . . . . ?
N3 N2 C3 C4 119.8(2) . . . . ?
N3 N2 C3 C16 -59.3(3) . . . . ?
N5 N6 C18 N4 -0.8(3) . . . . ?
N5 C10 C11 C12 -4.5(3) . . . . ?
N5 C10 C11 C16 175.47(16) . . . . ?
N6 N5 C10 C9 87.3(2) . . . . ?
N6 N5 C10 C11 -92.4(2) . . . . ?
N6 N5 C17 N4 -1.3(3) . . . . ?
C1 N1 C2 N3 -0.5(3) . . . . ?
C1 N2 N3 C2 0.7(2) . . . . ?
C1 N2 C3 C4 -61.3(3) . . . . ?
C1 N2 C3 C16 119.6(2) . . . . ?
C2 N1 C1 N2 0.9(2) . . . . ?
C3 N2 N3 C2 179.79(19) . . . . ?
C3 N2 C1 N1 179.93(18) . . . . ?
C3 C4 C5 C6 -177.9(2) . . . . ?
C3 C4 C9 C8 179.95(17) . . . . ?
C3 C4 C9 C10 1.6(3) . . . . ?
C4 C3 C16 C11 3.9(3) . . . . ?
C4 C3 C16 C15 -175.9(2) . . . . ?
C4 C5 C6 C7 -1.3(3) . . . . ?
C4 C9 C10 N5 -176.70(16) . . . . ?
C4 C9 C10 C11 3.0(3) . . . . ?
C5 C4 C9 C8 1.7(3) . . . . ?
C5 C4 C9 C10 -176.62(17) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 1.7(3) . . . . ?
C7 C8 C9 C4 -2.7(3) . . . . ?
C7 C8 C9 C10 175.56(19) . . . . ?
C8 C9 C10 N5 5.1(3) . . . . ?
C8 C9 C10 C11 -175.25(18) . . . . ?
C9 C4 C5 C6 0.2(3) . . . . ?
C9 C10 C11 C12 175.80(19) . . . . ?
C9 C10 C11 C16 -4.2(3) . . . . ?
C10 N5 N6 C18 176.4(2) . . . . ?
C10 N5 C17 N4 -175.88(19) . . . . ?
C10 C11 C12 C13 -178.4(2) . . . . ?
C10 C11 C16 C3 0.7(3) . . . . ?
C10 C11 C16 C15 -179.41(19) . . . . ?
C11 C12 C13 C14 -2.3(4) . . . . ?
C12 C11 C16 C3 -179.26(19) . . . . ?
C12 C11 C16 C15 0.6(3) . . . . ?
C12 C13 C14 C15 0.8(4) . . . . ?
C13 C14 C15 C16 1.5(4) . . . . ?
C14 C15 C16 C3 177.7(2) . . . . ?
C14 C15 C16 C11 -2.1(3) . . . . ?
C16 C3 C4 C5 173.01(19) . . . . ?
C16 C3 C4 C9 -5.1(3) . . . . ?
C16 C11 C12 C13 1.6(3) . . . . ?
C17 N4 C18 N6 0.0(3) . . . . ?
C17 N5 N6 C18 1.2(3) . . . . ?
C17 N5 C10 C9 -98.6(3) . . . . ?
C17 N5 C10 C11 81.7(3) . . . . ?
C18 N4 C17 N5 0.7(2) . . . . ?
C19 C20 C21 C22 -179.60(16) . . . . ?
C19 C20 C25 C24 -178.0(2) . . . . ?
C20 C21 C22 C23 -2.9(3) . . . . ?
C20 C21 C22 C26 176.51(16) . . . . ?
C21 C20 C25 C24 2.4(3) . . . . ?
C21 C22 C23 C24 3.4(3) . . . . ?
C21 C22 C26 O3 -13.4(3) . . . . ?
C21 C22 C26 O4 166.63(16) . . . 1_655 ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C23 C22 C26 O3 165.97(17) . . . . ?
C23 C22 C26 O4 -14.0(3) . . . 1_655 ?
C23 C24 C25 C20 -1.9(4) . . . . ?
C25 C20 C21 C22 0.0(3) . . . . ?
C26 C22 C23 C24 -175.99(19) . . . . ?
C27 N7 C29 O5 174.0(4) . . . . ?
C28 N7 C29 O5 -1.8(6) . . . . ?
C31 N7 C32 O5 -10(4) . . . . ?
C30 N7 C32 O5 179(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_n160612a
_database_code_depnum_ccdc_archive 'CCDC 1531327'
_audit_update_record             
;
2024-06-27 deposited with the CCDC.	2024-08-01 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H18 Co N6 O5, C9 H6 N3'
_chemical_formula_sum            'C35 H24 Co N9 O5'
_chemical_formula_weight         709.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.242(7)
_cell_length_b                   12.786(8)
_cell_length_c                   13.807(9)
_cell_angle_alpha                63.824(12)
_cell_angle_beta                 70.563(13)
_cell_angle_gamma                79.963(13)
_cell_volume                     1529.4(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    911
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.70
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1277 before and 0.0496 after correction.
The Ratio of minimum to maximum transmission is 0.7109.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1278
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10068
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         1.717
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3431
_reflns_number_total             6330
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         6330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1961
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C31(H31), C32(H32), C33(H33), C34(H34)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16226(6) 0.82596(6) 0.99629(5) 0.0303(2) Uani 1 1 d . . . . .
O1 O -0.0497(3) 0.8552(3) 0.9854(3) 0.0376(8) Uani 1 1 d . . . . .
O2 O 0.0450(3) 0.6804(3) 1.0363(3) 0.0428(9) Uani 1 1 d . . . . .
O3 O -0.5415(5) 0.9003(4) 0.9807(6) 0.114(2) Uani 1 1 d . . . . .
O4 O -0.6526(3) 0.7493(3) 1.0151(2) 0.0383(8) Uani 1 1 d . . . . .
O5 O 0.2272(4) 0.9942(3) 0.9365(3) 0.0447(9) Uani 1 1 d . . . . .
H5A H 0.308458 0.993566 0.945531 0.067 Uiso 1 1 d R U . . .
H5B H 0.168227 1.032806 0.972780 0.067 Uiso 1 1 d R U . . .
N1 N 0.2354(4) 0.8425(4) 0.8251(3) 0.0379(10) Uani 1 1 d . . . . .
N2 N 0.2421(4) 0.8454(4) 0.6654(3) 0.0411(10) Uani 1 1 d . . . . .
N3 N 0.3753(5) 0.8463(5) 0.6604(4) 0.0666(15) Uani 1 1 d . . . . .
N4 N 0.0898(4) 0.8290(4) 0.3162(3) 0.0404(10) Uani 1 1 d . . . . .
N5 N 0.0890(4) 0.8199(4) 0.1633(3) 0.0375(10) Uani 1 1 d . . . . .
N6 N -0.0451(5) 0.8292(5) 0.3241(4) 0.0680(16) Uani 1 1 d . . . . .
N7 N 0.3762(9) 0.4208(6) 0.2219(5) 0.099(2) Uani 1 1 d . . . . .
N8 N 0.2789(7) 0.5283(7) 0.3211(5) 0.100(2) Uani 1 1 d . . . . .
N9 N 0.3992(6) 0.4734(5) 0.3462(4) 0.0672(15) Uani 1 1 d . . . . .
C1 C -0.0570(4) 0.7465(5) 1.0141(3) 0.0328(11) Uani 1 1 d . . . . .
C2 C -0.1816(4) 0.7000(4) 1.0155(3) 0.0321(11) Uani 1 1 d . . . . .
C3 C -0.3008(5) 0.7673(4) 1.0064(4) 0.0355(11) Uani 1 1 d . . . . .
H3 H -0.303719 0.843550 0.998933 0.043 Uiso 1 1 calc R U . . .
C4 C -0.4174(5) 0.7236(4) 1.0081(3) 0.0334(11) Uani 1 1 d . . . . .
C5 C -0.5465(5) 0.7967(5) 1.0007(4) 0.0415(12) Uani 1 1 d . . . . .
C6 C -0.4098(5) 0.6125(5) 1.0131(4) 0.0468(13) Uani 1 1 d . . . . .
H6 H -0.485151 0.583412 1.010483 0.056 Uiso 1 1 calc R U . . .
C7 C -0.2897(5) 0.5443(5) 1.0222(5) 0.0550(15) Uani 1 1 d . . . . .
H7 H -0.285357 0.469098 1.026723 0.066 Uiso 1 1 calc R U . . .
C8 C -0.1770(5) 0.5867(5) 1.0244(4) 0.0470(13) Uani 1 1 d . . . . .
H8 H -0.097576 0.539718 1.031955 0.056 Uiso 1 1 calc R U . . .
C9 C 0.3648(6) 0.8441(6) 0.7584(4) 0.0574(16) Uani 1 1 d . . . . .
H9 H 0.441737 0.843658 0.780097 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1613(6) 0.8427(5) 0.7637(4) 0.0496(14) Uani 1 1 d . . . . .
H10 H 0.065088 0.841175 0.786202 0.060 Uiso 1 1 calc R U . . .
C11 C 0.2026(5) 0.8419(5) 0.5763(4) 0.0400(13) Uani 1 1 d . . . . .
C12 C 0.1711(6) 0.7345(5) 0.5885(4) 0.0454(13) Uani 1 1 d . . . . .
C13 C 0.1729(7) 0.6278(5) 0.6850(4) 0.0613(17) Uani 1 1 d . . . . .
H13 H 0.194151 0.628638 0.745065 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1447(8) 0.5274(6) 0.6904(5) 0.079(2) Uani 1 1 d . . . . .
H14 H 0.149648 0.458789 0.753113 0.095 Uiso 1 1 calc R U . . .
C15 C 0.1074(8) 0.5234(6) 0.6027(5) 0.077(2) Uani 1 1 d . . . . .
H15 H 0.088175 0.452395 0.607718 0.092 Uiso 1 1 calc R U . . .
C16 C 0.0996(6) 0.6226(5) 0.5112(4) 0.0603(17) Uani 1 1 d . . . . .
H16 H 0.072604 0.618968 0.454735 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1314(5) 0.7308(5) 0.4994(4) 0.0413(12) Uani 1 1 d . . . . .
C18 C 0.1312(5) 0.8333(5) 0.4049(4) 0.0384(12) Uani 1 1 d . . . . .
C19 C 0.1654(5) 0.9391(5) 0.3918(4) 0.0391(12) Uani 1 1 d . . . . .
C20 C 0.1670(6) 1.0458(5) 0.2943(4) 0.0507(15) Uani 1 1 d . . . . .
H20 H 0.148518 1.044564 0.233220 0.061 Uiso 1 1 calc R U . . .
C21 C 0.1946(7) 1.1479(5) 0.2885(4) 0.0617(17) Uani 1 1 d . . . . .
H21 H 0.194060 1.215912 0.224156 0.074 Uiso 1 1 calc R U . . .
C22 C 0.2244(7) 1.1527(5) 0.3794(5) 0.0645(18) Uani 1 1 d . . . . .
H22 H 0.240716 1.224140 0.375222 0.077 Uiso 1 1 calc R U . . .
C23 C 0.2292(6) 1.0548(5) 0.4719(4) 0.0512(14) Uani 1 1 d . . . . .
H23 H 0.251658 1.059078 0.529980 0.061 Uiso 1 1 calc R U . . .
C24 C 0.2007(5) 0.9450(5) 0.4821(4) 0.0388(12) Uani 1 1 d . . . . .
C25 C 0.1654(5) 0.8220(5) 0.2221(4) 0.0482(14) Uani 1 1 d . . . . .
H25 H 0.261709 0.818990 0.199443 0.058 Uiso 1 1 calc R U . . .
C26 C -0.0392(6) 0.8235(6) 0.2307(4) 0.0581(17) Uani 1 1 d . . . . .
H26 H -0.118113 0.822158 0.212266 0.070 Uiso 1 1 calc R U . . .
C27 C 0.4536(9) 0.4125(7) 0.2861(6) 0.095(3) Uani 1 1 d . . . . .
H27 H 0.536209 0.368803 0.287925 0.114 Uiso 1 1 calc R U . . .
C28 C 0.2705(10) 0.4908(9) 0.2486(6) 0.102(3) Uani 1 1 d . . . . .
H28 H 0.196581 0.511443 0.218090 0.122 Uiso 1 1 calc R U . . .
C29 C 0.4496(7) 0.4873(6) 0.4241(5) 0.0603(16) Uani 1 1 d . . . . .
C30 C 0.4568(6) 0.3895(5) 0.5224(5) 0.0591(16) Uani 1 1 d . . . . .
C31 C 0.4125(7) 0.2769(6) 0.5511(5) 0.077(2) Uani 1 1 d . . . . .
H31 H 0.375598 0.266473 0.502976 0.092 Uiso 1 1 calc R U . . .
C32 C 0.4235(8) 0.1854(6) 0.6473(6) 0.088(2) Uani 1 1 d . . . . .
H32 H 0.397125 0.112419 0.662455 0.105 Uiso 1 1 calc R U . . .
C33 C 0.4737(7) 0.1972(6) 0.7249(5) 0.075(2) Uani 1 1 d . . . . .
H33 H 0.479996 0.133219 0.790717 0.090 Uiso 1 1 calc R U . . .
C34 C 0.5130(7) 0.3045(6) 0.7019(5) 0.0686(18) Uani 1 1 d . . . . .
H34 H 0.543118 0.312872 0.754599 0.082 Uiso 1 1 calc R U . . .
C35 C 0.5096(6) 0.4034(6) 0.6009(5) 0.0580(16) 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 O1 2.182(3) . ?
Co1 O2 2.154(4) . ?
Co1 O4 2.020(3) 1_655 ?
Co1 O5 2.078(4) . ?
Co1 N1 2.152(4) . ?
Co1 N5 2.143(4) 1_556 ?
O1 C1 1.275(6) . ?
O2 C1 1.256(5) . ?
O3 C5 1.234(6) . ?
O4 C5 1.251(6) . ?
O5 H5A 0.8794 . ?
O5 H5B 0.8788 . ?
N1 C9 1.336(6) . ?
N1 C10 1.312(6) . ?
N2 N3 1.345(6) . ?
N2 C10 1.323(6) . ?
N2 C11 1.437(6) . ?
N3 C9 1.310(6) . ?
N4 N6 1.348(6) . ?
N4 C18 1.448(5) . ?
N4 C25 1.306(5) . ?
N5 C25 1.312(6) . ?
N5 C26 1.340(6) . ?
N6 C26 1.304(6) . ?
N7 C27 1.335(9) . ?
N7 C28 1.340(10) . ?
N8 N9 1.377(8) . ?
N8 C28 1.317(9) . ?
N9 C27 1.310(9) . ?
N9 C29 1.423(8) . ?
C1 C2 1.491(6) . ?
C2 C3 1.374(6) . ?
C2 C8 1.392(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.393(6) . ?
C4 C5 1.486(7) . ?
C4 C6 1.382(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.372(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.390(7) . ?
C11 C24 1.387(7) . ?
C12 C13 1.428(7) . ?
C12 C17 1.440(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.329(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.409(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.353(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.404(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.375(7) . ?
C19 C20 1.431(7) . ?
C19 C24 1.444(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.347(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.415(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.346(7) . ?
C23 H23 0.9300 . ?
C23 C24 1.421(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.396(8) . ?
C29 C35 1.389(8) 2_666 ?
C30 C31 1.428(9) . ?
C30 C35 1.446(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.352(9) . ?
C32 H32 0.9300 . ?
C32 C33 1.404(10) . ?
C33 H33 0.9300 . ?
C33 C34 1.367(9) . ?
C34 H34 0.9300 . ?
C34 C35 1.416(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Co1 O1 60.30(13) . . ?
O4 Co1 O1 162.51(13) 1_655 . ?
O4 Co1 O2 102.31(14) 1_655 . ?
O4 Co1 O5 94.41(14) 1_655 . ?
O4 Co1 N1 87.90(14) 1_655 . ?
O4 Co1 N5 93.44(14) 1_655 1_556 ?
O5 Co1 O1 102.78(14) . . ?
O5 Co1 O2 162.54(13) . . ?
O5 Co1 N1 87.93(14) . . ?
O5 Co1 N5 89.07(14) . 1_556 ?
N1 Co1 O1 89.46(13) . . ?
N1 Co1 O2 87.68(14) . . ?
N5 Co1 O1 90.11(13) 1_556 . ?
N5 Co1 O2 94.86(14) 1_556 . ?
N5 Co1 N1 176.80(15) 1_556 . ?
C1 O1 Co1 89.5(3) . . ?
C1 O2 Co1 91.3(3) . . ?
C5 O4 Co1 127.9(3) . 1_455 ?
Co1 O5 H5A 111.3 . . ?
Co1 O5 H5B 110.8 . . ?
H5A O5 H5B 107.6 . . ?
C9 N1 Co1 129.9(3) . . ?
C10 N1 Co1 127.3(3) . . ?
C10 N1 C9 102.5(4) . . ?
N3 N2 C11 122.3(4) . . ?
C10 N2 N3 109.4(4) . . ?
C10 N2 C11 128.2(4) . . ?
C9 N3 N2 102.4(4) . . ?
N6 N4 C18 121.1(4) . . ?
C25 N4 N6 108.9(4) . . ?
C25 N4 C18 130.0(4) . . ?
C25 N5 Co1 126.3(3) . 1_554 ?
C25 N5 C26 101.6(4) . . ?
C26 N5 Co1 131.8(3) . 1_554 ?
C26 N6 N4 102.6(4) . . ?
C27 N7 C28 102.0(7) . . ?
C28 N8 N9 102.5(6) . . ?
N8 N9 C29 122.5(5) . . ?
C27 N9 N8 108.5(6) . . ?
C27 N9 C29 129.0(6) . . ?
O1 C1 C2 120.4(4) . . ?
O2 C1 O1 118.8(4) . . ?
O2 C1 C2 120.8(5) . . ?
C3 C2 C1 121.3(4) . . ?
C3 C2 C8 119.1(5) . . ?
C8 C2 C1 119.6(4) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(5) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 120.6(5) . . ?
C6 C4 C3 119.0(4) . . ?
C6 C4 C5 120.4(5) . . ?
O3 C5 O4 124.5(5) . . ?
O3 C5 C4 117.5(5) . . ?
O4 C5 C4 117.9(5) . . ?
C4 C6 H6 120.1 . . ?
C4 C6 C7 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.6 . . ?
C2 C8 H8 120.0 . . ?
C7 C8 C2 120.0(5) . . ?
C7 C8 H8 120.0 . . ?
N1 C9 H9 122.4 . . ?
N3 C9 N1 115.1(5) . . ?
N3 C9 H9 122.4 . . ?
N1 C10 N2 110.7(5) . . ?
N1 C10 H10 124.7 . . ?
N2 C10 H10 124.7 . . ?
C12 C11 N2 117.9(4) . . ?
C24 C11 N2 118.4(5) . . ?
C24 C11 C12 123.7(4) . . ?
C11 C12 C13 124.2(5) . . ?
C11 C12 C17 118.0(4) . . ?
C13 C12 C17 117.8(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(6) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C12 118.3(5) . . ?
C18 C17 C12 118.3(5) . . ?
C18 C17 C16 123.4(4) . . ?
C17 C18 N4 117.9(5) . . ?
C19 C18 N4 118.5(4) . . ?
C19 C18 C17 123.6(4) . . ?
C18 C19 C20 124.4(4) . . ?
C18 C19 C24 118.7(4) . . ?
C20 C19 C24 116.9(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C11 C24 C19 117.6(5) . . ?
C11 C24 C23 123.2(4) . . ?
C23 C24 C19 119.2(4) . . ?
N4 C25 N5 111.8(5) . . ?
N4 C25 H25 124.1 . . ?
N5 C25 H25 124.1 . . ?
N5 C26 H26 122.5 . . ?
N6 C26 N5 115.1(5) . . ?
N6 C26 H26 122.5 . . ?
N7 C27 H27 124.1 . . ?
N9 C27 N7 111.8(8) . . ?
N9 C27 H27 124.1 . . ?
N7 C28 H28 122.4 . . ?
N8 C28 N7 115.2(8) . . ?
N8 C28 H28 122.4 . . ?
C30 C29 N9 118.2(6) . . ?
C35 C29 N9 119.0(5) 2_666 . ?
C35 C29 C30 122.8(6) 2_666 . ?
C29 C30 C31 123.7(6) . . ?
C29 C30 C35 118.2(6) . . ?
C31 C30 C35 118.1(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(7) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.0 . . ?
C31 C32 C33 121.9(7) . . ?
C33 C32 H32 119.0 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 118.8 . . ?
C33 C34 C35 122.4(6) . . ?
C35 C34 H34 118.8 . . ?
C29 C35 C30 119.0(5) 2_666 . ?
C29 C35 C34 123.1(6) 2_666 . ?
C34 C35 C30 117.8(6) . . ?

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
Co1 O1 C1 O2 2.1(4) . . . . ?
Co1 O1 C1 C2 -174.8(3) . . . . ?
Co1 O2 C1 O1 -2.1(4) . . . . ?
Co1 O2 C1 C2 174.7(3) . . . . ?
Co1 O4 C5 O3 6.4(8) 1_455 . . . ?
Co1 O4 C5 C4 -173.7(3) 1_455 . . . ?
Co1 N1 C9 N3 174.9(4) . . . . ?
Co1 N1 C10 N2 -175.1(3) . . . . ?
Co1 N5 C25 N4 173.6(3) 1_554 . . . ?
Co1 N5 C26 N6 -173.6(4) 1_554 . . . ?
O1 C1 C2 C3 -12.0(6) . . . . ?
O1 C1 C2 C8 167.0(4) . . . . ?
O2 C1 C2 C3 171.2(4) . . . . ?
O2 C1 C2 C8 -9.8(6) . . . . ?
N2 N3 C9 N1 -0.3(7) . . . . ?
N2 C11 C12 C13 1.3(8) . . . . ?
N2 C11 C12 C17 179.9(4) . . . . ?
N2 C11 C24 C19 177.9(4) . . . . ?
N2 C11 C24 C23 -3.2(8) . . . . ?
N3 N2 C10 N1 0.4(6) . . . . ?
N3 N2 C11 C12 98.2(6) . . . . ?
N3 N2 C11 C24 -80.5(7) . . . . ?
N4 N6 C26 N5 -0.1(7) . . . . ?
N4 C18 C19 C20 -2.0(7) . . . . ?
N4 C18 C19 C24 177.2(4) . . . . ?
N6 N4 C18 C17 80.1(7) . . . . ?
N6 N4 C18 C19 -98.5(6) . . . . ?
N6 N4 C25 N5 1.3(6) . . . . ?
N8 N9 C27 N7 -1.0(9) . . . . ?
N8 N9 C29 C30 116.0(7) . . . . ?
N8 N9 C29 C35 -64.4(9) . . . 2_666 ?
N9 N8 C28 N7 -2.3(10) . . . . ?
N9 C29 C30 C31 -2.0(10) . . . . ?
N9 C29 C30 C35 179.3(5) . . . . ?
C1 C2 C3 C4 -179.7(4) . . . . ?
C1 C2 C8 C7 -177.9(4) . . . . ?
C2 C3 C4 C5 178.7(4) . . . . ?
C2 C3 C4 C6 -3.4(7) . . . . ?
C3 C2 C8 C7 1.1(7) . . . . ?
C3 C4 C5 O3 7.7(7) . . . . ?
C3 C4 C5 O4 -172.2(4) . . . . ?
C3 C4 C6 C7 3.2(7) . . . . ?
C4 C6 C7 C8 -1.0(8) . . . . ?
C5 C4 C6 C7 -178.8(5) . . . . ?
C6 C4 C5 O3 -170.2(5) . . . . ?
C6 C4 C5 O4 9.9(7) . . . . ?
C6 C7 C8 C2 -1.2(8) . . . . ?
C8 C2 C3 C4 1.2(7) . . . . ?
C9 N1 C10 N2 -0.6(6) . . . . ?
C10 N1 C9 N3 0.6(7) . . . . ?
C10 N2 N3 C9 0.0(6) . . . . ?
C10 N2 C11 C12 -78.3(7) . . . . ?
C10 N2 C11 C24 103.0(6) . . . . ?
C11 N2 N3 C9 -177.1(5) . . . . ?
C11 N2 C10 N1 177.3(5) . . . . ?
C11 C12 C13 C14 -178.5(6) . . . . ?
C11 C12 C17 C16 179.9(5) . . . . ?
C11 C12 C17 C18 2.2(8) . . . . ?
C12 C11 C24 C19 -0.7(8) . . . . ?
C12 C11 C24 C23 178.2(5) . . . . ?
C12 C13 C14 C15 -2.2(11) . . . . ?
C12 C17 C18 N4 -179.4(4) . . . . ?
C12 C17 C18 C19 -0.8(8) . . . . ?
C13 C12 C17 C16 -1.4(8) . . . . ?
C13 C12 C17 C18 -179.1(5) . . . . ?
C13 C14 C15 C16 -0.1(12) . . . . ?
C14 C15 C16 C17 1.6(11) . . . . ?
C15 C16 C17 C12 -0.8(9) . . . . ?
C15 C16 C17 C18 176.8(6) . . . . ?
C16 C17 C18 N4 3.0(8) . . . . ?
C16 C17 C18 C19 -178.4(5) . . . . ?
C17 C12 C13 C14 2.9(9) . . . . ?
C17 C18 C19 C20 179.4(5) . . . . ?
C17 C18 C19 C24 -1.4(8) . . . . ?
C18 N4 N6 C26 -179.4(5) . . . . ?
C18 N4 C25 N5 179.9(5) . . . . ?
C18 C19 C20 C21 176.6(5) . . . . ?
C18 C19 C24 C11 2.1(7) . . . . ?
C18 C19 C24 C23 -176.8(5) . . . . ?
C19 C20 C21 C22 0.6(9) . . . . ?
C20 C19 C24 C11 -178.6(4) . . . . ?
C20 C19 C24 C23 2.4(7) . . . . ?
C20 C21 C22 C23 1.8(10) . . . . ?
C21 C22 C23 C24 -1.9(10) . . . . ?
C22 C23 C24 C11 -179.1(5) . . . . ?
C22 C23 C24 C19 -0.3(8) . . . . ?
C24 C11 C12 C13 179.9(5) . . . . ?
C24 C11 C12 C17 -1.5(8) . . . . ?
C24 C19 C20 C21 -2.6(8) . . . . ?
C25 N4 N6 C26 -0.7(6) . . . . ?
C25 N4 C18 C17 -98.3(7) . . . . ?
C25 N4 C18 C19 83.0(7) . . . . ?
C25 N5 C26 N6 0.8(7) . . . . ?
C26 N5 C25 N4 -1.3(6) . . . . ?
C27 N7 C28 N8 1.7(11) . . . . ?
C27 N9 C29 C30 -65.4(10) . . . . ?
C27 N9 C29 C35 114.2(8) . . . 2_666 ?
C28 N7 C27 N9 -0.3(10) . . . . ?
C28 N8 N9 C27 1.9(9) . . . . ?
C28 N8 N9 C29 -179.2(6) . . . . ?
C29 N9 C27 N7 -179.8(6) . . . . ?
C29 C30 C31 C32 179.3(7) . . . . ?
C29 C30 C35 C29 0.2(10) . . . 2_666 ?
C29 C30 C35 C34 178.3(5) . . . . ?
C30 C31 C32 C33 2.4(12) . . . . ?
C31 C30 C35 C29 -178.6(6) . . . 2_666 ?
C31 C30 C35 C34 -0.5(9) . . . . ?
C31 C32 C33 C34 -0.3(12) . . . . ?
C32 C33 C34 C35 -2.2(11) . . . . ?
C33 C34 C35 C29 -179.4(6) . . . 2_666 ?
C33 C34 C35 C30 2.6(10) . . . . ?
C35 C29 C30 C31 178.5(6) 2_666 . . . ?
C35 C29 C30 C35 -0.2(11) 2_666 . . . ?
C35 C30 C31 C32 -1.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
