# 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_yd1009_0m
_database_code_depnum_ccdc_archive 'CCDC 1954874'
loop_
_audit_author_name
_audit_author_address
'long tang'
;yan an university
China
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 Co N7 O6'
_chemical_formula_weight         736.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0115(15)
_cell_length_b                   10.9375(17)
_cell_length_c                   17.301(3)
_cell_angle_alpha                94.820(3)
_cell_angle_beta                 100.924(3)
_cell_angle_gamma                92.663(3)
_cell_volume                     1665.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3461
_cell_measurement_theta_min      2.3202
_cell_measurement_theta_max      28.3134

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_F_000             758
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.576
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8424
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.306
_diffrn_reflns_theta_max         24.989
_diffrn_reflns_theta_full        24.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5817
_reflns_number_gt                4809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_reduction        'SAINT (Bruker,1997)'
_computing_structure_solution    'SHElXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL(Bruker,2000)
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0697P)²+0.4053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5817
_refine_ls_number_parameters     472
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1167
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.36829(4) 0.56374(3) 0.08024(2) 0.03230(13) Uani 1 1 d . . . . .
O1 O 0.3724(2) 0.55838(19) 0.20594(10) 0.0469(5) Uani 1 1 d . . . . .
O2 O 0.1683(2) 0.61454(17) 0.13152(10) 0.0424(4) Uani 1 1 d . . . . .
O3 O -0.8727(2) 0.9558(2) 0.44182(12) 0.0519(5) Uani 1 1 d D . . . .
O4 O -0.8562(2) 0.95534(19) 0.57110(12) 0.0529(5) Uani 1 1 d . . . . .
O5 O 0.2745(2) 0.60840(17) 0.97001(9) 0.0426(4) Uani 1 1 d . . . . .
O6 O 0.4224(2) 0.4972(2) 0.90887(11) 0.0524(5) Uani 1 1 d . . . . .
N1 N -0.1684(2) 0.71073(18) 0.46397(11) 0.0306(4) Uani 1 1 d . . . . .
N2 N -0.1427(2) 0.72254(17) 0.60314(11) 0.0290(4) Uani 1 1 d . . . . .
N3 N 0.0562(2) 0.65109(17) 0.54304(10) 0.0275(4) Uani 1 1 d . . . . .
N4 N 0.2638(2) 0.38572(19) 0.05537(12) 0.0399(5) Uani 1 1 d . . . . .
N5 N 0.0868(3) 0.2379(2) 0.01285(13) 0.0414(5) Uani 1 1 d . . . . .
N6 N 0.4031(3) 0.0850(2) -0.16679(15) 0.0511(6) Uani 1 1 d . . . . .
N7 N 0.5332(3) 0.2509(2) -0.10410(13) 0.0453(5) Uani 1 1 d . . . . .
C1 C 0.2393(3) 0.5930(2) 0.19773(14) 0.0342(6) Uani 1 1 d . . . . .
C2 C 0.1684(3) 0.6107(2) 0.26941(13) 0.0296(5) Uani 1 1 d . . . . .
C3 C 0.0275(3) 0.6585(2) 0.26328(14) 0.0350(6) Uani 1 1 d . . . . .
H3 H -0.023740 0.678523 0.214535 0.042 Uiso 1 1 calc R U . . .
C4 C -0.0372(3) 0.6767(2) 0.32916(14) 0.0341(6) Uani 1 1 d . . . . .
H4 H -0.131843 0.708888 0.324607 0.041 Uiso 1 1 calc R U . . .
C5 C 0.0382(2) 0.6472(2) 0.40215(13) 0.0255(5) Uani 1 1 d . . . . .
C6 C 0.1794(3) 0.5979(2) 0.40796(13) 0.0306(5) Uani 1 1 d . . . . .
H6 H 0.230638 0.577147 0.456508 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2430(3) 0.5798(2) 0.34182(14) 0.0330(5) Uani 1 1 d . . . . .
H7 H 0.337034 0.546516 0.345970 0.040 Uiso 1 1 calc R U . . .
C8 C -0.0287(2) 0.6702(2) 0.47362(13) 0.0249(5) Uani 1 1 d . . . . .
C9 C -0.2196(2) 0.7351(2) 0.53073(13) 0.0263(5) Uani 1 1 d . . . . .
C10 C -0.0061(2) 0.6789(2) 0.60612(13) 0.0255(5) Uani 1 1 d . . . . .
C11 C -0.3734(2) 0.7812(2) 0.52415(13) 0.0284(5) Uani 1 1 d . . . . .
C12 C -0.4537(3) 0.8108(2) 0.45233(14) 0.0340(5) Uani 1 1 d . . . . .
H12 H -0.412451 0.798294 0.407128 0.041 Uiso 1 1 calc R U . . .
C13 C -0.5935(3) 0.8582(2) 0.44700(14) 0.0358(6) Uani 1 1 d . . . . .
H13 H -0.646213 0.877400 0.398378 0.043 Uiso 1 1 calc R U . . .
C14 C -0.6561(2) 0.8776(2) 0.51404(14) 0.0307(5) Uani 1 1 d . . . . .
C15 C -0.5784(3) 0.8452(2) 0.58568(15) 0.0397(6) Uani 1 1 d . . . . .
H15 H -0.621330 0.855497 0.630449 0.048 Uiso 1 1 calc R U . . .
C16 C -0.4386(3) 0.7979(3) 0.59114(14) 0.0386(6) Uani 1 1 d . . . . .
H16 H -0.387120 0.776857 0.639570 0.046 Uiso 1 1 calc R U . . .
C17 C -0.8048(3) 0.9326(2) 0.50914(15) 0.0345(6) Uani 1 1 d . . . . .
C18 C 0.0820(3) 0.6578(2) 0.68425(13) 0.0275(5) Uani 1 1 d . . . . .
C19 C 0.0204(3) 0.6792(2) 0.75192(14) 0.0340(6) Uani 1 1 d . . . . .
H19 H -0.074381 0.710939 0.748100 0.041 Uiso 1 1 calc R U . . .
C20 C 0.0991(3) 0.6536(2) 0.82405(14) 0.0360(6) Uani 1 1 d . . . . .
H20 H 0.057458 0.669254 0.868848 0.043 Uiso 1 1 calc R U . . .
C21 C 0.2394(3) 0.6050(2) 0.83125(13) 0.0302(5) Uani 1 1 d . . . . .
C22 C 0.3021(3) 0.5846(2) 0.76399(14) 0.0359(6) Uani 1 1 d . . . . .
H22 H 0.396563 0.552104 0.767958 0.043 Uiso 1 1 calc R U . . .
C23 C 0.2248(3) 0.6124(2) 0.69168(13) 0.0343(6) Uani 1 1 d . . . . .
H23 H 0.268765 0.600571 0.647343 0.041 Uiso 1 1 calc R U . . .
C24 C 0.3199(3) 0.5680(2) 0.90923(13) 0.0319(5) Uani 1 1 d . . . . .
C25 C 0.2956(4) 0.2851(3) 0.09675(18) 0.0563(8) Uani 1 1 d . . . . .
H25 H 0.379562 0.280879 0.136840 0.068 Uiso 1 1 calc R U . . .
C26 C 0.1897(4) 0.1949(3) 0.07136(19) 0.0578(8) Uani 1 1 d . . . . .
H26 H 0.186012 0.117483 0.089726 0.069 Uiso 1 1 calc R U . . .
C27 C 0.1359(3) 0.3527(2) 0.00566(15) 0.0394(6) Uani 1 1 d . . . . .
H27 H 0.085803 0.403101 -0.030093 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0498(3) 0.1719(3) -0.03390(16) 0.0446(6) Uani 1 1 d . . . . .
H28A H -0.128915 0.229141 -0.043373 0.054 Uiso 1 1 calc R U . . .
H28B H -0.083757 0.109487 -0.003384 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0291(3) 0.1113(2) -0.11216(16) 0.0421(6) Uani 1 1 d . . . . .
C30 C -0.1564(4) 0.0755(3) -0.17023(18) 0.0531(7) Uani 1 1 d . . . . .
H30 H -0.252254 0.091657 -0.160935 0.064 Uiso 1 1 calc R U . . .
C31 C -0.1410(4) 0.0166(3) -0.24119(19) 0.0600(8) Uani 1 1 d . . . . .
H31 H -0.226847 -0.008675 -0.279287 0.072 Uiso 1 1 calc R U . . .
C32 C 0.0005(4) -0.0057(3) -0.25657(18) 0.0557(8) Uani 1 1 d . . . . .
H32 H 0.009652 -0.046784 -0.304566 0.067 Uiso 1 1 calc R U . . .
C33 C 0.1275(4) 0.0326(3) -0.20120(18) 0.0506(7) Uani 1 1 d . . . . .
C34 C 0.1117(3) 0.0901(3) -0.12815(17) 0.0482(7) Uani 1 1 d . . . . .
H34 H 0.197549 0.114349 -0.089878 0.058 Uiso 1 1 calc R U . . .
C35 C 0.2819(4) 0.0114(3) -0.2202(2) 0.0687(10) Uani 1 1 d . . . . .
H35A H 0.300838 -0.074845 -0.217665 0.082 Uiso 1 1 calc R U . . .
H35B H 0.282098 0.030860 -0.273908 0.082 Uiso 1 1 calc R U . . .
C36 C 0.4396(3) 0.2054(3) -0.16742(17) 0.0512(7) Uani 1 1 d . . . . .
H36 H 0.401774 0.251205 -0.208876 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5553(4) 0.1556(3) -0.05742(19) 0.0554(8) Uani 1 1 d . . . . .
H37 H 0.615247 0.160958 -0.007035 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4772(4) 0.0529(3) -0.0954(2) 0.0619(8) Uani 1 1 d . . . . .
H38 H 0.474318 -0.024439 -0.076904 0.074 Uiso 1 1 calc R U . . .
H3A H -0.963(3) 0.982(3) 0.437(2) 0.093 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O6 2.0104(18) 2_666 ?
Co1 O5 2.0430(17) 1_554 ?
Co1 N4 2.097(2) . ?
Co1 N7 2.150(2) 2_665 ?
Co1 O1 2.1739(18) . ?
Co1 O2 2.2269(17) . ?
O1 C1 1.261(3) . ?
O2 C1 1.248(3) . ?
O3 C17 1.261(3) . ?
O3 H3A 0.863(19) . ?
O4 C17 1.257(3) . ?
O5 C24 1.253(3) . ?
O6 C24 1.234(3) . ?
N1 C9 1.334(3) . ?
N1 C8 1.340(3) . ?
N2 C9 1.333(3) . ?
N2 C10 1.335(3) . ?
N3 C8 1.334(3) . ?
N3 C10 1.339(3) . ?
N4 C27 1.316(3) . ?
N4 C25 1.375(4) . ?
N5 C27 1.335(3) . ?
N5 C26 1.368(3) . ?
N5 C28 1.461(3) . ?
N6 C36 1.345(4) . ?
N6 C38 1.370(4) . ?
N6 C35 1.451(4) . ?
N7 C36 1.295(4) . ?
N7 C37 1.371(4) . ?
C1 C2 1.502(3) . ?
C2 C7 1.382(3) . ?
C2 C3 1.385(3) . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(3) . ?
C5 C8 1.483(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C11 1.484(3) . ?
C10 C18 1.474(3) . ?
C11 C12 1.386(3) . ?
C11 C16 1.398(3) . ?
C12 C13 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(3) . ?
C14 C17 1.485(3) . ?
C15 C16 1.374(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C23 1.389(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.371(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(3) . ?
C21 C24 1.503(3) . ?
C22 C23 1.377(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.327(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.505(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.374(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.372(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.370(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.399(4) . ?
C33 C35 1.513(4) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9300 . ?
C37 C38 1.348(5) . ?
C37 H37 0.9300 . ?
C38 H38 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
O6 Co1 O5 115.23(7) 2_666 1_554 ?
O6 Co1 N4 93.07(9) 2_666 . ?
O5 Co1 N4 91.25(8) 1_554 . ?
O6 Co1 N7 89.16(9) 2_666 2_665 ?
O5 Co1 N7 87.29(8) 1_554 2_665 ?
N4 Co1 N7 177.70(8) . 2_665 ?
O6 Co1 O1 91.72(7) 2_666 . ?
O5 Co1 O1 152.73(7) 1_554 . ?
N4 Co1 O1 91.39(8) . . ?
N7 Co1 O1 89.09(8) 2_665 . ?
O6 Co1 O2 151.09(7) 2_666 . ?
O5 Co1 O2 93.67(7) 1_554 . ?
N4 Co1 O2 86.66(8) . . ?
N7 Co1 O2 91.65(8) 2_665 . ?
O1 Co1 O2 59.41(6) . . ?
C1 O1 Co1 90.95(14) . . ?
C1 O2 Co1 88.86(14) . . ?
C17 O3 H3A 119(3) . . ?
C24 O5 Co1 122.34(15) . 1_556 ?
C24 O6 Co1 160.3(2) . 2_666 ?
C9 N1 C8 114.92(18) . . ?
C9 N2 C10 115.21(18) . . ?
C8 N3 C10 115.16(18) . . ?
C27 N4 C25 104.7(2) . . ?
C27 N4 Co1 126.40(17) . . ?
C25 N4 Co1 127.88(19) . . ?
C27 N5 C26 106.8(2) . . ?
C27 N5 C28 126.0(2) . . ?
C26 N5 C28 127.2(2) . . ?
C36 N6 C38 105.9(3) . . ?
C36 N6 C35 127.0(3) . . ?
C38 N6 C35 125.5(3) . . ?
C36 N7 C37 105.1(3) . . ?
C36 N7 Co1 126.5(2) . 2_665 ?
C37 N7 Co1 128.4(2) . 2_665 ?
O2 C1 O1 120.8(2) . . ?
O2 C1 C2 120.4(2) . . ?
O1 C1 C2 118.8(2) . . ?
C7 C2 C3 119.5(2) . . ?
C7 C2 C1 120.5(2) . . ?
C3 C2 C1 120.0(2) . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.4(2) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.2(2) . . ?
C4 C5 C8 120.57(19) . . ?
C6 C5 C8 120.22(19) . . ?
C7 C6 C5 120.1(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.6(2) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
N3 C8 N1 124.85(19) . . ?
N3 C8 C5 117.41(19) . . ?
N1 C8 C5 117.73(19) . . ?
N2 C9 N1 125.1(2) . . ?
N2 C9 C11 117.29(19) . . ?
N1 C9 C11 117.60(19) . . ?
N2 C10 N3 124.71(19) . . ?
N2 C10 C18 117.88(19) . . ?
N3 C10 C18 117.41(19) . . ?
C12 C11 C16 118.8(2) . . ?
C12 C11 C9 121.0(2) . . ?
C16 C11 C9 120.2(2) . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 119.4(2) . . ?
C15 C14 C17 120.3(2) . . ?
C13 C14 C17 120.4(2) . . ?
C16 C15 C14 120.6(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C11 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O4 C17 O3 123.1(2) . . ?
O4 C17 C14 119.5(2) . . ?
O3 C17 C14 117.4(2) . . ?
C23 C18 C19 118.8(2) . . ?
C23 C18 C10 120.93(19) . . ?
C19 C18 C10 120.3(2) . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C20 C21 C22 118.9(2) . . ?
C20 C21 C24 120.9(2) . . ?
C22 C21 C24 120.1(2) . . ?
C23 C22 C21 120.2(2) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.7(2) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
O6 C24 O5 124.5(2) . . ?
O6 C24 C21 118.0(2) . . ?
O5 C24 C21 117.4(2) . . ?
C26 C25 N4 110.3(3) . . ?
C26 C25 H25 124.8 . . ?
N4 C25 H25 124.8 . . ?
C25 C26 N5 106.5(3) . . ?
C25 C26 H26 126.7 . . ?
N5 C26 H26 126.7 . . ?
N4 C27 N5 111.7(2) . . ?
N4 C27 H27 124.1 . . ?
N5 C27 H27 124.1 . . ?
N5 C28 C29 114.1(2) . . ?
N5 C28 H28A 108.7 . . ?
C29 C28 H28A 108.7 . . ?
N5 C28 H28B 108.7 . . ?
C29 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
C34 C29 C30 118.9(3) . . ?
C34 C29 C28 122.2(2) . . ?
C30 C29 C28 119.0(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 119.3(3) . . ?
C32 C33 C35 119.3(3) . . ?
C34 C33 C35 121.4(3) . . ?
C29 C34 C33 120.9(3) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
N6 C35 C33 112.8(2) . . ?
N6 C35 H35A 109.0 . . ?
C33 C35 H35A 109.0 . . ?
N6 C35 H35B 109.0 . . ?
C33 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
N7 C36 N6 112.8(3) . . ?
N7 C36 H36 123.6 . . ?
N6 C36 H36 123.6 . . ?
C38 C37 N7 109.9(3) . . ?
C38 C37 H37 125.1 . . ?
N7 C37 H37 125.1 . . ?
C37 C38 N6 106.3(3) . . ?
C37 C38 H38 126.8 . . ?
N6 C38 H38 126.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C1 O1 0.5(2) . . . . ?
Co1 O2 C1 C2 179.1(2) . . . . ?
Co1 O1 C1 O2 -0.5(3) . . . . ?
Co1 O1 C1 C2 -179.2(2) . . . . ?
O2 C1 C2 C7 176.1(2) . . . . ?
O1 C1 C2 C7 -5.3(4) . . . . ?
O2 C1 C2 C3 -4.1(4) . . . . ?
O1 C1 C2 C3 174.5(2) . . . . ?
C7 C2 C3 C4 0.8(4) . . . . ?
C1 C2 C3 C4 -179.0(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C3 C4 C5 C8 178.1(2) . . . . ?
C4 C5 C6 C7 0.5(4) . . . . ?
C8 C5 C6 C7 -178.2(2) . . . . ?
C5 C6 C7 C2 0.3(4) . . . . ?
C3 C2 C7 C6 -0.9(4) . . . . ?
C1 C2 C7 C6 178.9(2) . . . . ?
C10 N3 C8 N1 -1.8(3) . . . . ?
C10 N3 C8 C5 176.81(19) . . . . ?
C9 N1 C8 N3 1.6(3) . . . . ?
C9 N1 C8 C5 -177.0(2) . . . . ?
C4 C5 C8 N3 -173.5(2) . . . . ?
C6 C5 C8 N3 5.2(3) . . . . ?
C4 C5 C8 N1 5.2(3) . . . . ?
C6 C5 C8 N1 -176.1(2) . . . . ?
C10 N2 C9 N1 -1.8(3) . . . . ?
C10 N2 C9 C11 178.95(19) . . . . ?
C8 N1 C9 N2 0.4(3) . . . . ?
C8 N1 C9 C11 179.59(19) . . . . ?
C9 N2 C10 N3 1.6(3) . . . . ?
C9 N2 C10 C18 -177.4(2) . . . . ?
C8 N3 C10 N2 0.1(3) . . . . ?
C8 N3 C10 C18 179.1(2) . . . . ?
N2 C9 C11 C12 172.3(2) . . . . ?
N1 C9 C11 C12 -7.0(3) . . . . ?
N2 C9 C11 C16 -6.5(3) . . . . ?
N1 C9 C11 C16 174.2(2) . . . . ?
C16 C11 C12 C13 1.5(4) . . . . ?
C9 C11 C12 C13 -177.3(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 -1.9(4) . . . . ?
C12 C13 C14 C17 178.0(2) . . . . ?
C13 C14 C15 C16 2.0(4) . . . . ?
C17 C14 C15 C16 -177.9(2) . . . . ?
C14 C15 C16 C11 -0.4(4) . . . . ?
C12 C11 C16 C15 -1.4(4) . . . . ?
C9 C11 C16 C15 177.4(2) . . . . ?
C15 C14 C17 O4 3.6(4) . . . . ?
C13 C14 C17 O4 -176.4(2) . . . . ?
C15 C14 C17 O3 -177.3(2) . . . . ?
C13 C14 C17 O3 2.7(3) . . . . ?
N2 C10 C18 C23 179.9(2) . . . . ?
N3 C10 C18 C23 0.8(3) . . . . ?
N2 C10 C18 C19 2.2(3) . . . . ?
N3 C10 C18 C19 -176.8(2) . . . . ?
C23 C18 C19 C20 -1.1(4) . . . . ?
C10 C18 C19 C20 176.6(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C19 C20 C21 C24 -175.3(2) . . . . ?
C20 C21 C22 C23 -0.2(4) . . . . ?
C24 C21 C22 C23 176.6(2) . . . . ?
C21 C22 C23 C18 -1.7(4) . . . . ?
C19 C18 C23 C22 2.4(4) . . . . ?
C10 C18 C23 C22 -175.4(2) . . . . ?
Co1 O6 C24 O5 -80.5(6) 2_666 . . . ?
Co1 O6 C24 C21 102.0(5) 2_666 . . . ?
Co1 O5 C24 O6 1.1(4) 1_556 . . . ?
Co1 O5 C24 C21 178.53(16) 1_556 . . . ?
C20 C21 C24 O6 161.3(3) . . . . ?
C22 C21 C24 O6 -15.4(4) . . . . ?
C20 C21 C24 O5 -16.3(4) . . . . ?
C22 C21 C24 O5 167.0(2) . . . . ?
C27 N4 C25 C26 0.6(4) . . . . ?
Co1 N4 C25 C26 169.3(2) . . . . ?
N4 C25 C26 N5 -0.4(4) . . . . ?
C27 N5 C26 C25 0.0(4) . . . . ?
C28 N5 C26 C25 179.4(3) . . . . ?
C25 N4 C27 N5 -0.6(3) . . . . ?
Co1 N4 C27 N5 -169.50(16) . . . . ?
C26 N5 C27 N4 0.4(3) . . . . ?
C28 N5 C27 N4 -179.0(2) . . . . ?
C27 N5 C28 C29 83.9(3) . . . . ?
C26 N5 C28 C29 -95.3(3) . . . . ?
N5 C28 C29 C34 17.5(4) . . . . ?
N5 C28 C29 C30 -162.5(2) . . . . ?
C34 C29 C30 C31 2.1(4) . . . . ?
C28 C29 C30 C31 -177.9(3) . . . . ?
C29 C30 C31 C32 -1.4(5) . . . . ?
C30 C31 C32 C33 -0.9(5) . . . . ?
C31 C32 C33 C34 2.4(5) . . . . ?
C31 C32 C33 C35 -177.8(3) . . . . ?
C30 C29 C34 C33 -0.5(4) . . . . ?
C28 C29 C34 C33 179.4(3) . . . . ?
C32 C33 C34 C29 -1.7(5) . . . . ?
C35 C33 C34 C29 178.6(3) . . . . ?
C36 N6 C35 C33 -76.9(4) . . . . ?
C38 N6 C35 C33 86.3(4) . . . . ?
C32 C33 C35 N6 164.0(3) . . . . ?
C34 C33 C35 N6 -16.2(5) . . . . ?
C37 N7 C36 N6 -2.4(3) . . . . ?
Co1 N7 C36 N6 177.10(17) 2_665 . . . ?
C38 N6 C36 N7 1.9(3) . . . . ?
C35 N6 C36 N7 167.6(3) . . . . ?
C36 N7 C37 C38 2.0(4) . . . . ?
Co1 N7 C37 C38 -177.5(2) 2_665 . . . ?
N7 C37 C38 N6 -0.9(4) . . . . ?
C36 N6 C38 C37 -0.5(3) . . . . ?
C35 N6 C38 C37 -166.6(3) . . . . ?

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_t201837_a
_database_code_depnum_ccdc_archive 'CCDC 1954876'
loop_
_audit_author_name
_audit_author_address
'long tang'
;yan an university
China
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H29 Co N7 O7'
_chemical_formula_weight         754.61

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.571(2)
_cell_length_b                   11.968(3)
_cell_length_c                   16.874(4)
_cell_angle_alpha                91.273(3)
_cell_angle_beta                 103.657(3)
_cell_angle_gamma                95.169(3)
_cell_volume                     1673.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4903
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             778
_exptl_transmission_factor_min   0.6368
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.577
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11540
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.710
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             6022
_reflns_number_gt                4802
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0809P)²+0.8412P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6022
_refine_ls_number_parameters     480
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1417
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.85287(5) 0.13404(3) 0.87245(2) 0.03451(15) Uani 1 1 d . . . . .
O1 O 0.7195(3) 0.22172(19) 0.78954(12) 0.0445(6) Uani 1 1 d . . . . .
O2 O 0.7687(3) 0.0992(2) 0.70210(13) 0.0475(6) Uani 1 1 d . . . . .
O3 O -0.1388(3) 0.1646(2) -0.00896(14) 0.0615(7) Uani 1 1 d . . . . .
O4 O -0.0815(4) 0.3321(2) -0.04982(13) 0.0631(7) Uani 1 1 d . . . . .
O5 O -0.0958(3) 0.9575(2) 0.62829(13) 0.0535(6) Uani 1 1 d . . . . .
H5 H -0.148(5) 1.015(4) 0.6418(8) 0.080 Uiso 1 1 calc R U . . .
O6 O -0.2418(3) 0.9857(2) 0.50431(14) 0.0529(6) Uani 1 1 d . . . . .
O7 O -0.4321(6) 1.0497(4) 0.3553(3) 0.160(2) Uani 1 1 d . U . . .
H7A H -0.377693 1.028151 0.400279 0.192 Uiso 1 1 d R U . . .
H7B H -0.520862 1.008201 0.341719 0.192 Uiso 1 1 d R U . . .
N1 N 0.2539(3) 0.3762(2) 0.39020(13) 0.0304(5) Uani 1 1 d . . . . .
N2 N 0.2424(3) 0.5107(2) 0.49339(13) 0.0301(5) Uani 1 1 d . . . . .
N3 N 0.0904(3) 0.5273(2) 0.35809(13) 0.0322(5) Uani 1 1 d . . . . .
N4 N 1.0853(3) 0.1492(2) 0.86137(15) 0.0418(6) Uani 1 1 d . . . . .
N5 N 1.3336(3) 0.2272(2) 0.87853(17) 0.0423(6) Uani 1 1 d . . . . .
N6 N 1.5425(4) 0.8378(2) 0.82229(18) 0.0533(8) Uani 1 1 d . . . . .
N7 N 1.7159(3) 0.9845(2) 0.86848(15) 0.0412(6) Uani 1 1 d . . . . .
C1 C 0.7067(3) 0.1846(2) 0.71706(17) 0.0321(6) Uani 1 1 d . . . . .
C2 C 0.6077(3) 0.2473(2) 0.65049(16) 0.0290(6) Uani 1 1 d . . . . .
C3 C 0.5731(3) 0.2080(2) 0.56909(16) 0.0296(6) Uani 1 1 d . . . . .
H3 H 0.616054 0.143951 0.554935 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4745(3) 0.2647(2) 0.50947(16) 0.0307(6) Uani 1 1 d . . . . .
H4 H 0.451430 0.237956 0.455377 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4101(3) 0.3602(2) 0.52908(15) 0.0278(6) Uani 1 1 d . . . . .
C6 C 0.4490(3) 0.4016(2) 0.61070(16) 0.0322(6) Uani 1 1 d . . . . .
H6 H 0.408866 0.467041 0.624663 0.039 Uiso 1 1 calc R U . . .
C7 C 0.5464(4) 0.3451(2) 0.66975(17) 0.0346(7) Uani 1 1 d . . . . .
H7 H 0.571865 0.372918 0.723630 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2963(3) 0.4195(2) 0.46744(15) 0.0267(6) Uani 1 1 d . . . . .
C9 C 0.1492(3) 0.4343(2) 0.33919(15) 0.0296(6) Uani 1 1 d . . . . .
C10 C 0.1395(3) 0.5628(2) 0.43723(16) 0.0289(6) Uani 1 1 d . . . . .
C11 C 0.0906(3) 0.3898(2) 0.25293(16) 0.0317(6) Uani 1 1 d . . . . .
C12 C 0.0664(4) 0.2749(3) 0.23538(17) 0.0375(7) Uani 1 1 d . . . . .
H12 H 0.093633 0.225313 0.276973 0.045 Uiso 1 1 calc R U . . .
C13 C 0.0017(4) 0.2340(3) 0.15580(18) 0.0402(7) Uani 1 1 d . . . . .
H13 H -0.017770 0.156981 0.144180 0.048 Uiso 1 1 calc R U . . .
C14 C -0.0344(4) 0.3088(3) 0.09297(16) 0.0373(7) Uani 1 1 d . . . . .
C15 C -0.0068(4) 0.4227(3) 0.11122(17) 0.0384(7) Uani 1 1 d . . . . .
H15 H -0.028786 0.472497 0.069413 0.046 Uiso 1 1 calc R U . . .
C16 C 0.0529(4) 0.4639(3) 0.19064(17) 0.0367(7) Uani 1 1 d . . . . .
H16 H 0.067905 0.540909 0.202403 0.044 Uiso 1 1 calc R U . . .
C17 C -0.0914(4) 0.2667(3) 0.00496(19) 0.0439(8) Uani 1 1 d . . . . .
C18 C 0.0757(3) 0.6623(2) 0.46407(16) 0.0283(6) Uani 1 1 d . . . . .
C19 C -0.0386(4) 0.7189(3) 0.41032(17) 0.0353(7) Uani 1 1 d . . . . .
H19 H -0.069223 0.696022 0.355360 0.042 Uiso 1 1 calc R U . . .
C20 C -0.1054(4) 0.8070(2) 0.43748(17) 0.0352(7) Uani 1 1 d . . . . .
H20 H -0.181958 0.842796 0.401009 0.042 Uiso 1 1 calc R U . . .
C21 C -0.0599(3) 0.8439(2) 0.51943(17) 0.0311(6) Uani 1 1 d . . . . .
C22 C 0.0593(4) 0.7911(3) 0.57242(17) 0.0348(7) Uani 1 1 d . . . . .
H22 H 0.094240 0.816858 0.626693 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1245(4) 0.7029(3) 0.54569(17) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.203089 0.668555 0.582096 0.042 Uiso 1 1 calc R U . . .
C24 C -0.1416(4) 0.9352(2) 0.54839(18) 0.0347(7) Uani 1 1 d . . . . .
C25 C 1.1973(4) 0.2248(3) 0.9036(2) 0.0453(8) Uani 1 1 d . . . . .
H25 H 1.182713 0.270964 0.945789 0.054 Uiso 1 1 calc R U . . .
C26 C 1.1558(5) 0.1014(3) 0.8064(2) 0.0580(10) Uani 1 1 d . . . . .
H26 H 1.106110 0.044531 0.767782 0.070 Uiso 1 1 calc R U . . .
C27 C 1.3091(5) 0.1491(3) 0.8164(2) 0.0584(10) Uani 1 1 d . . . . .
H27 H 1.382708 0.131678 0.786490 0.070 Uiso 1 1 calc R U . . .
C28 C 1.4768(4) 0.3072(3) 0.9092(2) 0.0519(9) Uani 1 1 d . . . . .
H28A H 1.570217 0.275479 0.898269 0.062 Uiso 1 1 calc R U . . .
H28B H 1.494236 0.317529 0.967939 0.062 Uiso 1 1 calc R U . . .
C29 C 1.4639(4) 0.4209(3) 0.87161(19) 0.0384(7) Uani 1 1 d . . . . .
C30 C 1.5947(4) 0.5006(3) 0.8954(2) 0.0507(9) Uani 1 1 d . . . . .
H30 H 1.685477 0.483747 0.934037 0.061 Uiso 1 1 calc R U . . .
C31 C 1.5921(4) 0.6046(3) 0.8626(2) 0.0579(10) Uani 1 1 d . . . . .
H31 H 1.682112 0.656689 0.878661 0.069 Uiso 1 1 calc R U . . .
C32 C 1.4574(4) 0.6335(3) 0.80579(19) 0.0440(8) Uani 1 1 d . . . . .
C33 C 1.3286(4) 0.5531(3) 0.7813(2) 0.0463(8) Uani 1 1 d . . . . .
H33 H 1.238115 0.569729 0.742457 0.056 Uiso 1 1 calc R U . . .
C34 C 1.3316(4) 0.4482(3) 0.8137(2) 0.0483(8) Uani 1 1 d . . . . .
H34 H 1.243158 0.395119 0.796126 0.058 Uiso 1 1 calc R U . . .
C35 C 1.4522(5) 0.7455(3) 0.7671(2) 0.0700(13) Uani 1 1 d . . . . .
H35A H 1.496172 0.741500 0.719301 0.084 Uiso 1 1 calc R U . . .
H35B H 1.340659 0.761367 0.749149 0.084 Uiso 1 1 calc R U . . .
C36 C 1.6578(4) 0.9114(3) 0.8072(2) 0.0435(8) Uani 1 1 d . . . . .
H36 H 1.692606 0.910760 0.758981 0.052 Uiso 1 1 calc R U . . .
C37 C 1.6324(5) 0.9560(3) 0.9262(2) 0.0592(10) Uani 1 1 d . . . . .
H37 H 1.647836 0.992532 0.977044 0.071 Uiso 1 1 calc R U . . .
C38 C 1.5242(6) 0.8666(4) 0.8979(3) 0.0698(12) Uani 1 1 d . . . . .
H38 H 1.451425 0.831582 0.924695 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.973(2) . ?
Co1 O3 2.009(2) 1_656 ?
Co1 N4 2.037(3) . ?
Co1 N7 2.040(3) 1_445 ?
O1 C1 1.268(3) . ?
O2 C1 1.241(4) . ?
O3 C17 1.252(4) . ?
O4 C17 1.237(4) . ?
O5 C24 1.326(4) . ?
O5 H5 0.91(5) . ?
O6 C24 1.211(4) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8500 . ?
N1 C9 1.343(4) . ?
N1 C8 1.346(3) . ?
N2 C8 1.327(4) . ?
N2 C10 1.340(4) . ?
N3 C9 1.326(4) . ?
N3 C10 1.348(3) . ?
N4 C25 1.319(4) . ?
N4 C26 1.363(5) . ?
N5 C25 1.331(4) . ?
N5 C27 1.355(5) . ?
N5 C28 1.469(4) . ?
N6 C36 1.337(4) . ?
N6 C38 1.362(5) . ?
N6 C35 1.465(4) . ?
N7 C36 1.312(4) . ?
N7 C37 1.370(4) . ?
C1 C2 1.499(4) . ?
C2 C7 1.388(4) . ?
C2 C3 1.396(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.406(4) . ?
C5 C8 1.488(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C11 1.492(4) . ?
C10 C18 1.460(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.388(4) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(4) . ?
C14 C17 1.509(4) . ?
C15 C16 1.379(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.403(4) . ?
C18 C23 1.403(4) . ?
C19 C20 1.364(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.395(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.397(4) . ?
C21 C24 1.483(4) . ?
C22 C23 1.355(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.355(5) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.516(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.381(4) . ?
C29 C34 1.381(4) . ?
C30 C31 1.373(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.391(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.375(4) . ?
C32 C35 1.503(5) . ?
C33 C34 1.380(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36 0.9300 . ?
C37 C38 1.349(5) . ?
C37 H37 0.9300 . ?
C38 H38 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 119.27(11) . 1_656 ?
O1 Co1 N4 110.06(10) . . ?
O3 Co1 N4 106.71(11) 1_656 . ?
O1 Co1 N7 104.02(10) . 1_445 ?
O3 Co1 N7 92.61(11) 1_656 1_445 ?
N4 Co1 N7 124.21(11) . 1_445 ?
C1 O1 Co1 113.13(19) . . ?
C17 O3 Co1 105.5(2) . 1_454 ?
C24 O5 H5 109.5 . . ?
H7A O7 H7B 108.5 . . ?
C9 N1 C8 113.8(2) . . ?
C8 N2 C10 116.4(2) . . ?
C9 N3 C10 115.0(2) . . ?
C25 N4 C26 104.9(3) . . ?
C25 N4 Co1 123.2(2) . . ?
C26 N4 Co1 131.3(2) . . ?
C25 N5 C27 107.1(3) . . ?
C25 N5 C28 125.2(3) . . ?
C27 N5 C28 127.5(3) . . ?
C36 N6 C38 106.8(3) . . ?
C36 N6 C35 126.2(3) . . ?
C38 N6 C35 127.0(3) . . ?
C36 N7 C37 105.2(3) . . ?
C36 N7 Co1 129.7(2) . 1_665 ?
C37 N7 Co1 123.2(2) . 1_665 ?
O2 C1 O1 121.9(3) . . ?
O2 C1 C2 121.7(2) . . ?
O1 C1 C2 116.3(3) . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 119.8(2) . . ?
C3 C2 C1 121.2(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 C8 122.5(2) . . ?
C6 C5 C8 118.4(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 121.2(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N2 C8 N1 124.9(2) . . ?
N2 C8 C5 117.1(2) . . ?
N1 C8 C5 118.0(2) . . ?
N3 C9 N1 126.3(2) . . ?
N3 C9 C11 116.2(2) . . ?
N1 C9 C11 117.5(3) . . ?
N2 C10 N3 123.6(3) . . ?
N2 C10 C18 117.8(2) . . ?
N3 C10 C18 118.6(2) . . ?
C12 C11 C16 120.0(3) . . ?
C12 C11 C9 120.2(2) . . ?
C16 C11 C9 119.7(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 C17 119.4(3) . . ?
C13 C14 C17 121.0(3) . . ?
C14 C15 C16 120.9(3) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 119.7(3) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
O4 C17 O3 122.9(3) . . ?
O4 C17 C14 119.3(3) . . ?
O3 C17 C14 117.7(3) . . ?
C19 C18 C23 117.7(3) . . ?
C19 C18 C10 121.6(2) . . ?
C23 C18 C10 120.6(3) . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C24 119.6(3) . . ?
C22 C21 C24 121.9(3) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
O6 C24 O5 122.0(3) . . ?
O6 C24 C21 124.1(3) . . ?
O5 C24 C21 113.8(3) . . ?
N4 C25 N5 111.9(3) . . ?
N4 C25 H25 124.0 . . ?
N5 C25 H25 124.0 . . ?
C27 C26 N4 109.8(3) . . ?
C27 C26 H26 125.1 . . ?
N4 C26 H26 125.1 . . ?
N5 C27 C26 106.3(3) . . ?
N5 C27 H27 126.9 . . ?
C26 C27 H27 126.9 . . ?
N5 C28 C29 113.7(3) . . ?
N5 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N5 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 C28 117.7(3) . . ?
C34 C29 C28 124.0(3) . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 117.8(3) . . ?
C33 C32 C35 119.5(3) . . ?
C31 C32 C35 122.6(3) . . ?
C32 C33 C34 121.0(3) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
N6 C35 C32 113.2(3) . . ?
N6 C35 H35A 108.9 . . ?
C32 C35 H35A 108.9 . . ?
N6 C35 H35B 108.9 . . ?
C32 C35 H35B 108.9 . . ?
H35A C35 H35B 107.7 . . ?
N7 C36 N6 111.9(3) . . ?
N7 C36 H36 124.0 . . ?
N6 C36 H36 124.0 . . ?
C38 C37 N7 109.5(3) . . ?
C38 C37 H37 125.2 . . ?
N7 C37 H37 125.2 . . ?
C37 C38 N6 106.6(3) . . ?
C37 C38 H38 126.7 . . ?
N6 C38 H38 126.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 2.4(4) . . . . ?
Co1 O1 C1 C2 -179.69(18) . . . . ?
O2 C1 C2 C7 -177.2(3) . . . . ?
O1 C1 C2 C7 4.8(4) . . . . ?
O2 C1 C2 C3 4.0(4) . . . . ?
O1 C1 C2 C3 -174.0(3) . . . . ?
C7 C2 C3 C4 -2.1(4) . . . . ?
C1 C2 C3 C4 176.7(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C3 C4 C5 C6 1.6(4) . . . . ?
C3 C4 C5 C8 -176.4(2) . . . . ?
C4 C5 C6 C7 -1.7(4) . . . . ?
C8 C5 C6 C7 176.3(3) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C3 C2 C7 C6 2.0(4) . . . . ?
C1 C2 C7 C6 -176.9(3) . . . . ?
C10 N2 C8 N1 -0.7(4) . . . . ?
C10 N2 C8 C5 -179.7(2) . . . . ?
C9 N1 C8 N2 0.1(4) . . . . ?
C9 N1 C8 C5 179.1(2) . . . . ?
C4 C5 C8 N2 -179.8(3) . . . . ?
C6 C5 C8 N2 2.1(4) . . . . ?
C4 C5 C8 N1 1.1(4) . . . . ?
C6 C5 C8 N1 -177.0(2) . . . . ?
C10 N3 C9 N1 -2.0(4) . . . . ?
C10 N3 C9 C11 177.1(2) . . . . ?
C8 N1 C9 N3 1.4(4) . . . . ?
C8 N1 C9 C11 -177.7(2) . . . . ?
C8 N2 C10 N3 0.0(4) . . . . ?
C8 N2 C10 C18 178.9(2) . . . . ?
C9 N3 C10 N2 1.2(4) . . . . ?
C9 N3 C10 C18 -177.7(2) . . . . ?
N3 C9 C11 C12 -144.3(3) . . . . ?
N1 C9 C11 C12 34.9(4) . . . . ?
N3 C9 C11 C16 32.6(4) . . . . ?
N1 C9 C11 C16 -148.2(3) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C9 C11 C12 C13 175.6(3) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C12 C13 C14 C17 174.7(3) . . . . ?
C13 C14 C15 C16 -1.2(5) . . . . ?
C17 C14 C15 C16 -176.7(3) . . . . ?
C14 C15 C16 C11 2.0(5) . . . . ?
C12 C11 C16 C15 -0.8(5) . . . . ?
C9 C11 C16 C15 -177.6(3) . . . . ?
Co1 O3 C17 O4 10.6(4) 1_454 . . . ?
Co1 O3 C17 C14 -165.4(2) 1_454 . . . ?
C15 C14 C17 O4 14.5(5) . . . . ?
C13 C14 C17 O4 -160.9(3) . . . . ?
C15 C14 C17 O3 -169.3(3) . . . . ?
C13 C14 C17 O3 15.2(5) . . . . ?
N2 C10 C18 C19 -176.8(3) . . . . ?
N3 C10 C18 C19 2.2(4) . . . . ?
N2 C10 C18 C23 1.5(4) . . . . ?
N3 C10 C18 C23 -179.5(3) . . . . ?
C23 C18 C19 C20 -3.0(4) . . . . ?
C10 C18 C19 C20 175.4(3) . . . . ?
C18 C19 C20 C21 0.8(5) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C19 C20 C21 C24 -176.3(3) . . . . ?
C20 C21 C22 C23 -2.8(4) . . . . ?
C24 C21 C22 C23 175.6(3) . . . . ?
C21 C22 C23 C18 0.5(5) . . . . ?
C19 C18 C23 C22 2.4(4) . . . . ?
C10 C18 C23 C22 -176.1(3) . . . . ?
C20 C21 C24 O6 -4.1(4) . . . . ?
C22 C21 C24 O6 177.6(3) . . . . ?
C20 C21 C24 O5 175.6(3) . . . . ?
C22 C21 C24 O5 -2.8(4) . . . . ?
C26 N4 C25 N5 -0.1(4) . . . . ?
Co1 N4 C25 N5 -172.3(2) . . . . ?
C27 N5 C25 N4 0.2(4) . . . . ?
C28 N5 C25 N4 175.5(3) . . . . ?
C25 N4 C26 C27 0.0(4) . . . . ?
Co1 N4 C26 C27 171.2(3) . . . . ?
C25 N5 C27 C26 -0.2(4) . . . . ?
C28 N5 C27 C26 -175.4(3) . . . . ?
N4 C26 C27 N5 0.2(5) . . . . ?
C25 N5 C28 C29 -80.3(4) . . . . ?
C27 N5 C28 C29 94.0(4) . . . . ?
N5 C28 C29 C30 -178.5(3) . . . . ?
N5 C28 C29 C34 -0.3(5) . . . . ?
C34 C29 C30 C31 0.5(5) . . . . ?
C28 C29 C30 C31 178.8(4) . . . . ?
C29 C30 C31 C32 1.2(6) . . . . ?
C30 C31 C32 C33 -2.2(6) . . . . ?
C30 C31 C32 C35 -178.4(4) . . . . ?
C31 C32 C33 C34 1.5(6) . . . . ?
C35 C32 C33 C34 177.9(4) . . . . ?
C32 C33 C34 C29 0.1(6) . . . . ?
C30 C29 C34 C33 -1.2(5) . . . . ?
C28 C29 C34 C33 -179.3(3) . . . . ?
C36 N6 C35 C32 126.6(4) . . . . ?
C38 N6 C35 C32 -54.5(6) . . . . ?
C33 C32 C35 N6 149.3(4) . . . . ?
C31 C32 C35 N6 -34.5(6) . . . . ?
C37 N7 C36 N6 -0.1(4) . . . . ?
Co1 N7 C36 N6 -164.7(2) 1_665 . . . ?
C38 N6 C36 N7 0.8(4) . . . . ?
C35 N6 C36 N7 179.9(3) . . . . ?
C36 N7 C37 C38 -0.6(4) . . . . ?
Co1 N7 C37 C38 165.2(3) 1_665 . . . ?
N7 C37 C38 N6 1.1(5) . . . . ?
C36 N6 C38 C37 -1.1(5) . . . . ?
C35 N6 C38 C37 179.8(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5 O2 0.91 1.73 2.592(3) 158.3 1_465 yes
O7 H7A O6 0.85 1.97 2.818(4) 176.6 . yes
O7 H7B O2 0.85 2.33 3.180(5) 176.7 2_566 yes

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_t201827_0m
_database_code_depnum_ccdc_archive 'CCDC 1954875'
loop_
_audit_author_name
_audit_author_address
'long tang'
;yan an university
China
;
_audit_update_record             
;
2019-09-20 deposited with the CCDC.	2019-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H34 Co N8 O7'
_chemical_formula_weight         857.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.004(2)
_cell_length_b                   14.689(4)
_cell_length_c                   15.139(4)
_cell_angle_alpha                71.253(4)
_cell_angle_beta                 87.999(4)
_cell_angle_gamma                89.725(4)
_cell_volume                     2105.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6187
_cell_measurement_theta_min      2.3458
_cell_measurement_theta_max      30.1692

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             886
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.469
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10365
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_av_R_equivalents  0.0129
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.443
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             7331
_reflns_number_gt                6032
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SAINT (Bruker,1997)'
_computing_data_reduction        'SAINT (Bruker,1997)'
_computing_structure_solution    'SHElXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXTL(Bruker,2000)
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+1.8809P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7331
_refine_ls_number_parameters     553
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co -0.36776(3) 0.92644(2) 0.60090(2) 0.03007(12) Uani 1 1 d . . . . .
N1 N -0.2665(2) 0.86047(16) 0.51167(14) 0.0393(5) Uani 1 1 d . . . . .
N2 N -0.1426(2) 0.84356(17) 0.39501(15) 0.0431(5) Uani 1 1 d . . . . .
N3 N 0.4138(2) 1.01383(17) -0.19272(16) 0.0487(6) Uani 1 1 d . . . . .
N4 N 0.5274(2) 0.99535(16) -0.31316(15) 0.0427(5) Uani 1 1 d . . . . .
N5 N 0.0924(2) 0.44500(15) 1.22477(15) 0.0393(5) Uani 1 1 d . . . . .
N6 N -0.0994(2) 0.49105(15) 1.13359(14) 0.0395(5) Uani 1 1 d . . . . .
N7 N 0.0983(2) 0.58583(16) 1.09198(15) 0.0434(5) Uani 1 1 d . . . . .
N8 N 0.1788(4) 0.6347(4) 0.3824(4) 0.1225(17) Uani 1 1 d . . . . .
O1 O -0.20711(19) 0.88615(13) 0.69709(12) 0.0451(5) Uani 1 1 d . . . . .
O2 O -0.37862(19) 0.78867(14) 0.72273(13) 0.0471(5) Uani 1 1 d . . . . .
O3 O -0.45729(18) 0.10938(15) 1.44527(13) 0.0506(5) Uani 1 1 d . . . . .
O4 O -0.27516(17) 0.05338(13) 1.52259(12) 0.0405(4) Uani 1 1 d . . . . .
O5 O 0.7423(3) 0.5460(2) 1.3126(2) 0.0871(8) Uani 1 1 d . . . . .
H5 H 0.814682 0.566125 1.322555 0.131 Uiso 1 1 calc R U . . .
O6 O 0.7512(3) 0.6776(2) 1.1878(2) 0.1032(10) Uani 1 1 d . . . . .
O7 O -0.0243(3) 0.5817(3) 0.3653(3) 0.1205(14) Uani 1 1 d . . . . .
C1 C -0.2681(3) 0.81230(18) 0.74608(17) 0.0359(6) Uani 1 1 d . . . . .
C2 C -0.2091(2) 0.75043(17) 0.83522(17) 0.0344(5) Uani 1 1 d . . . . .
C3 C -0.0794(3) 0.76822(18) 0.85531(18) 0.0418(6) Uani 1 1 d . . . . .
H3 H -0.031536 0.820352 0.815595 0.050 Uiso 1 1 calc R U . . .
C4 C -0.0216(3) 0.70834(19) 0.93442(18) 0.0428(6) Uani 1 1 d . . . . .
H4 H 0.066171 0.719388 0.946792 0.051 Uiso 1 1 calc R U . . .
C5 C -0.0933(3) 0.63180(18) 0.99567(17) 0.0366(6) Uani 1 1 d . . . . .
C6 C -0.2248(3) 0.6155(2) 0.97655(19) 0.0447(7) Uani 1 1 d . . . . .
H6 H -0.274153 0.564889 1.017398 0.054 Uiso 1 1 calc R U . . .
C7 C -0.2813(3) 0.6748(2) 0.89651(19) 0.0438(6) Uani 1 1 d . . . . .
H7 H -0.368959 0.663846 0.883748 0.053 Uiso 1 1 calc R U . . .
C8 C -0.0289(3) 0.56569(18) 1.07891(17) 0.0376(6) Uani 1 1 d . . . . .
C9 C 0.1539(3) 0.52204(19) 1.16555(18) 0.0402(6) Uani 1 1 d . . . . .
C10 C -0.0348(2) 0.43286(18) 1.20625(17) 0.0368(6) Uani 1 1 d . . . . .
C11 C -0.1098(2) 0.34964(18) 1.26995(17) 0.0366(6) Uani 1 1 d . . . . .
C12 C -0.0488(3) 0.2838(2) 1.34477(19) 0.0491(7) Uani 1 1 d . . . . .
H12 H 0.041168 0.291130 1.354581 0.059 Uiso 1 1 calc R U . . .
C13 C -0.1211(3) 0.2075(2) 1.40478(19) 0.0490(7) Uani 1 1 d . . . . .
H13 H -0.078893 0.163877 1.454499 0.059 Uiso 1 1 calc R U . . .
C14 C -0.2557(2) 0.19515(17) 1.39189(16) 0.0334(5) Uani 1 1 d . . . . .
C15 C -0.3155(3) 0.2601(2) 1.31642(19) 0.0456(7) Uani 1 1 d . . . . .
H15 H -0.405339 0.252494 1.306294 0.055 Uiso 1 1 calc R U . . .
C16 C -0.2433(3) 0.3360(2) 1.25594(19) 0.0487(7) Uani 1 1 d . . . . .
H16 H -0.284918 0.378561 1.205187 0.058 Uiso 1 1 calc R U . . .
C17 C -0.3355(2) 0.11325(18) 1.45729(16) 0.0325(5) Uani 1 1 d . . . . .
C18 C 0.2952(3) 0.5404(2) 1.18248(19) 0.0444(6) Uani 1 1 d . . . . .
C19 C 0.3642(3) 0.6196(2) 1.1244(3) 0.0682(10) Uani 1 1 d . . . . .
H19 H 0.322525 0.660614 1.072759 0.082 Uiso 1 1 calc R U . . .
C20 C 0.4936(3) 0.6390(3) 1.1417(3) 0.0720(10) Uani 1 1 d . . . . .
H20 H 0.539131 0.691926 1.101259 0.086 Uiso 1 1 calc R U . . .
C21 C 0.5556(3) 0.5800(2) 1.2190(2) 0.0549(8) Uani 1 1 d . . . . .
C22 C 0.4895(3) 0.4990(3) 1.2746(3) 0.0665(10) Uani 1 1 d . . . . .
H22 H 0.532355 0.457180 1.325143 0.080 Uiso 1 1 calc R U . . .
C23 C 0.3602(3) 0.4787(2) 1.2569(2) 0.0618(9) Uani 1 1 d . . . . .
H23 H 0.317067 0.423320 1.295074 0.074 Uiso 1 1 calc R U . . .
C24 C 0.6927(3) 0.6072(3) 1.2373(3) 0.0661(9) Uani 1 1 d . . . . .
C25 C -0.2794(3) 0.7685(2) 0.5098(2) 0.0515(7) Uani 1 1 d . . . . .
H25 H -0.332223 0.720816 0.551554 0.062 Uiso 1 1 calc R U . . .
C26 C -0.2043(3) 0.7571(2) 0.4387(2) 0.0573(8) Uani 1 1 d . . . . .
H26 H -0.195957 0.701371 0.422371 0.069 Uiso 1 1 calc R U . . .
C27 C -0.1834(3) 0.9031(2) 0.44163(18) 0.0408(6) Uani 1 1 d . . . . .
H27 H -0.156087 0.966923 0.426160 0.049 Uiso 1 1 calc R U . . .
C28 C -0.0592(3) 0.8693(2) 0.31136(19) 0.0437(6) Uani 1 1 d . . . . .
C29 C -0.0894(3) 0.8337(3) 0.2408(2) 0.0590(9) Uani 1 1 d . . . . .
H29 H -0.163039 0.793286 0.247455 0.071 Uiso 1 1 calc R U . . .
C30 C -0.0104(3) 0.8580(3) 0.1601(2) 0.0604(9) Uani 1 1 d . . . . .
H30 H -0.031331 0.833327 0.112835 0.072 Uiso 1 1 calc R U . . .
C31 C 0.0992(3) 0.9181(2) 0.1477(2) 0.0485(7) Uani 1 1 d . . . . .
C32 C 0.1271(3) 0.9539(2) 0.2193(2) 0.0571(8) Uani 1 1 d . . . . .
H32 H 0.199842 0.995116 0.212306 0.069 Uiso 1 1 calc R U . . .
C33 C 0.0491(3) 0.9298(2) 0.3011(2) 0.0551(8) Uani 1 1 d . . . . .
H33 H 0.069671 0.954278 0.348604 0.066 Uiso 1 1 calc R U . . .
C34 C 0.1839(3) 0.9435(2) 0.0601(2) 0.0514(7) Uani 1 1 d . . . . .
C35 C 0.1895(5) 0.8845(3) 0.0066(3) 0.0928(16) Uani 1 1 d . . . . .
H35 H 0.141724 0.826846 0.026604 0.111 Uiso 1 1 calc R U . . .
C36 C 0.2640(4) 0.9076(3) -0.0768(3) 0.0855(13) Uani 1 1 d . U . . .
H36 H 0.263882 0.866467 -0.112391 0.103 Uiso 1 1 calc R U . . .
C37 C 0.3369(3) 0.9898(2) -0.1062(2) 0.0509(7) Uani 1 1 d . . . . .
C38 C 0.3358(4) 1.0503(3) -0.0539(3) 0.0774(12) Uani 1 1 d . . . . .
H38 H 0.386381 1.106667 -0.073527 0.093 Uiso 1 1 calc R U . . .
C39 C 0.2590(4) 1.0274(3) 0.0286(3) 0.0749(11) Uani 1 1 d . . . . .
H39 H 0.257966 1.069324 0.063436 0.090 Uiso 1 1 calc R U . . .
C40 C 0.4659(3) 0.9516(2) -0.2329(2) 0.0513(7) Uani 1 1 d . . . . .
H40 H 0.459129 0.885183 -0.206660 0.062 Uiso 1 1 calc R U . . .
C41 C 0.5108(4) 1.0904(2) -0.3262(2) 0.0609(9) Uani 1 1 d . . . . .
H41 H 0.542185 1.139789 -0.378319 0.073 Uiso 1 1 calc R U . . .
C42 C 0.4422(4) 1.1032(2) -0.2528(2) 0.0663(10) Uani 1 1 d . . . . .
H42 H 0.418867 1.161576 -0.244937 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0669(7) 0.6209(5) 0.3406(5) 0.136(2) Uani 1 1 d . U . . .
H43 H 0.069786 0.652338 0.276579 0.163 Uiso 1 1 calc R U . . .
C44 C 0.2704(8) 0.7071(5) 0.3288(7) 0.187(3) Uani 1 1 d . U . . .
H44A H 0.251179 0.723787 0.263873 0.281 Uiso 1 1 calc R U . . .
H44B H 0.360073 0.683242 0.338251 0.281 Uiso 1 1 calc R U . . .
H44C H 0.261662 0.763016 0.348245 0.281 Uiso 1 1 calc R U . . .
C45 C 0.2043(12) 0.5860(9) 0.4675(7) 0.265(5) Uani 1 1 d . U . . .
H45A H 0.189982 0.625652 0.506496 0.398 Uiso 1 1 calc R U . . .
H45B H 0.295715 0.565347 0.470659 0.398 Uiso 1 1 calc R U . . .
H45C H 0.146208 0.530880 0.488692 0.398 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.0394(19) 2_467 ?
Co1 O4 2.0639(18) 1_564 ?
Co1 N1 2.128(2) . ?
Co1 N4 2.135(2) 1_456 ?
Co1 O1 2.1573(19) . ?
Co1 O2 2.2578(19) . ?
N1 C27 1.313(3) . ?
N1 C25 1.367(4) . ?
N2 C27 1.343(3) . ?
N2 C26 1.367(4) . ?
N2 C28 1.437(3) . ?
N3 C40 1.344(4) . ?
N3 C42 1.360(4) . ?
N3 C37 1.437(3) . ?
N4 C40 1.311(3) . ?
N4 C41 1.356(4) . ?
N5 C9 1.334(3) . ?
N5 C10 1.337(3) . ?
N6 C8 1.330(3) . ?
N6 C10 1.341(3) . ?
N7 C9 1.340(3) . ?
N7 C8 1.343(3) . ?
N8 C45 1.291(10) . ?
N8 C43 1.352(8) . ?
N8 C44 1.425(8) . ?
O1 C1 1.248(3) . ?
O2 C1 1.256(3) . ?
O3 C17 1.242(3) . ?
O4 C17 1.262(3) . ?
O5 C24 1.315(5) . ?
O5 H5 0.8200 . ?
O6 C24 1.205(5) . ?
O7 C43 1.072(7) . ?
C1 C2 1.502(3) . ?
C2 C7 1.383(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(4) . ?
C5 C8 1.487(3) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C9 C18 1.487(4) . ?
C10 C11 1.479(3) . ?
C11 C16 1.385(4) . ?
C11 C12 1.388(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C14 C17 1.501(3) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C23 1.379(4) . ?
C18 C19 1.383(4) . ?
C19 C20 1.379(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.373(5) . ?
C21 C24 1.490(4) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C25 C26 1.346(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.375(4) . ?
C28 C33 1.377(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.380(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.384(4) . ?
C31 C34 1.492(4) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.363(4) . ?
C34 C39 1.385(5) . ?
C35 C36 1.387(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.352(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.349(4) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O4 117.76(7) 2_467 1_564 ?
O3 Co1 N1 87.48(9) 2_467 . ?
O4 Co1 N1 87.23(8) 1_564 . ?
O3 Co1 N4 91.51(9) 2_467 1_456 ?
O4 Co1 N4 91.98(8) 1_564 1_456 ?
N1 Co1 N4 178.24(8) . 1_456 ?
O3 Co1 O1 148.71(8) 2_467 . ?
O4 Co1 O1 93.23(7) 1_564 . ?
N1 Co1 O1 89.96(8) . . ?
N4 Co1 O1 91.65(8) 1_456 . ?
O3 Co1 O2 89.80(7) 2_467 . ?
O4 Co1 O2 152.42(7) 1_564 . ?
N1 Co1 O2 93.29(8) . . ?
N4 Co1 O2 88.14(8) 1_456 . ?
O1 Co1 O2 59.20(7) . . ?
C27 N1 C25 105.2(2) . . ?
C27 N1 Co1 126.16(19) . . ?
C25 N1 Co1 128.52(18) . . ?
C27 N2 C26 106.5(2) . . ?
C27 N2 C28 125.9(2) . . ?
C26 N2 C28 127.4(2) . . ?
C40 N3 C42 106.2(2) . . ?
C40 N3 C37 126.4(2) . . ?
C42 N3 C37 127.3(3) . . ?
C40 N4 C41 104.8(2) . . ?
C40 N4 Co1 125.7(2) . 1_654 ?
C41 N4 Co1 129.55(18) . 1_654 ?
C9 N5 C10 115.1(2) . . ?
C8 N6 C10 115.5(2) . . ?
C9 N7 C8 114.5(2) . . ?
C45 N8 C43 122.8(8) . . ?
C45 N8 C44 119.8(7) . . ?
C43 N8 C44 117.4(7) . . ?
C1 O1 Co1 92.06(15) . . ?
C1 O2 Co1 87.26(15) . . ?
C17 O3 Co1 159.8(2) . 2_467 ?
C17 O4 Co1 120.36(16) . 1_546 ?
C24 O5 H5 109.5 . . ?
O1 C1 O2 121.3(2) . . ?
O1 C1 C2 119.6(2) . . ?
O2 C1 C2 119.1(2) . . ?
C7 C2 C3 119.6(2) . . ?
C7 C2 C1 120.9(2) . . ?
C3 C2 C1 119.4(2) . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 C8 120.3(2) . . ?
C6 C5 C8 120.3(2) . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N6 C8 N7 125.0(2) . . ?
N6 C8 C5 118.3(2) . . ?
N7 C8 C5 116.7(2) . . ?
N5 C9 N7 125.4(2) . . ?
N5 C9 C18 118.0(2) . . ?
N7 C9 C18 116.6(2) . . ?
N5 C10 N6 124.5(2) . . ?
N5 C10 C11 118.0(2) . . ?
N6 C10 C11 117.5(2) . . ?
C16 C11 C12 118.6(2) . . ?
C16 C11 C10 120.3(2) . . ?
C12 C11 C10 121.2(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C15 C14 C13 118.4(2) . . ?
C15 C14 C17 120.2(2) . . ?
C13 C14 C17 121.4(2) . . ?
C16 C15 C14 120.8(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
O3 C17 O4 123.8(2) . . ?
O3 C17 C14 118.3(2) . . ?
O4 C17 C14 117.9(2) . . ?
C23 C18 C19 118.6(3) . . ?
C23 C18 C9 120.5(2) . . ?
C19 C18 C9 120.9(2) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 C24 123.2(3) . . ?
C20 C21 C24 117.8(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
O6 C24 O5 124.1(3) . . ?
O6 C24 C21 123.2(4) . . ?
O5 C24 C21 112.8(3) . . ?
C26 C25 N1 110.0(3) . . ?
C26 C25 H25 125.0 . . ?
N1 C25 H25 125.0 . . ?
C25 C26 N2 106.5(3) . . ?
C25 C26 H26 126.8 . . ?
N2 C26 H26 126.8 . . ?
N1 C27 N2 111.9(2) . . ?
N1 C27 H27 124.0 . . ?
N2 C27 H27 124.0 . . ?
C29 C28 C33 120.1(3) . . ?
C29 C28 N2 119.2(3) . . ?
C33 C28 N2 120.7(2) . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C32 117.7(3) . . ?
C30 C31 C34 120.8(3) . . ?
C32 C31 C34 121.5(3) . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 119.3(3) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C35 C34 C39 116.9(3) . . ?
C35 C34 C31 120.8(3) . . ?
C39 C34 C31 122.2(3) . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 N3 120.0(3) . . ?
C38 C37 N3 120.3(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 121.3(3) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
N4 C40 N3 112.3(3) . . ?
N4 C40 H40 123.9 . . ?
N3 C40 H40 123.9 . . ?
C42 C41 N4 110.4(3) . . ?
C42 C41 H41 124.8 . . ?
N4 C41 H41 124.8 . . ?
C41 C42 N3 106.3(3) . . ?
C41 C42 H42 126.8 . . ?
N3 C42 H42 126.8 . . ?
O7 C43 N8 134.0(8) . . ?
O7 C43 H43 113.0 . . ?
N8 C43 H43 113.0 . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N8 C45 H45A 109.5 . . ?
N8 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N8 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes
O5 H5 O7 0.82 1.80 2.602(4) 166.0 1_656 yes
C27 H27 O4 0.93 2.49 2.976(3) 112.5 1_564 yes
C29 H29 O6 0.93 2.34 3.121(4) 141.0 1_454 yes
C33 H33 O1 0.93 2.60 3.146(4) 117.6 2_576 yes
C40 H40 O2 0.93 2.57 3.087(4) 115.3 1_654 yes
C45 H45C O7 0.96 2.57 3.381(12) 142.8 2_566 yes

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.055

