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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1936810'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-02-21 downloaded from the CCDC.
;
_audit_creation_date             2018-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H19 Co N3 O4'
_chemical_formula_sum            'C29 H19 Co N3 O4'
_chemical_formula_weight         532.40
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.2673(4)
_cell_length_b                   22.6873(9)
_cell_length_c                   13.9052(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.3110(10)
_cell_angle_gamma                90
_cell_volume                     2899.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9008.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.401
_diffrn_reflns_theta_min         2.216
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5234
_reflns_number_total             6569
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+1.7454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1024
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C15(H15),
 C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29)
;
_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 0.58382(3) 0.55636(2) 0.91082(2) 0.01578(8) Uani 1 1 d . . . . .
O1 O 0.60159(14) 0.46825(6) 0.89715(10) 0.0224(3) Uani 1 1 d . . . . .
O2 O 0.58940(14) 0.41219(6) 1.02802(10) 0.0233(3) Uani 1 1 d . . . . .
O3 O 1.34925(15) 0.14606(6) 0.61083(11) 0.0267(3) Uani 1 1 d . . . . .
O4 O 1.23213(15) 0.07360(6) 0.67126(11) 0.0264(3) Uani 1 1 d . . . . .
N1 N 0.44472(17) 0.55501(7) 0.77591(12) 0.0221(3) Uani 1 1 d . . . . .
N2 N -0.27199(17) 0.55640(7) 0.04422(12) 0.0197(3) Uani 1 1 d . . . . .
N3 N 1.0095(3) 0.19950(11) 0.8209(2) 0.0758(10) Uani 1 1 d . . . . .
C1 C 0.63153(19) 0.42316(8) 0.94790(14) 0.0195(4) Uani 1 1 d . . . . .
C2 C 0.7237(2) 0.37776(9) 0.90666(17) 0.0283(5) Uani 1 1 d . . . . .
C3 C 0.8054(3) 0.33747(13) 0.9623(2) 0.0563(8) Uani 1 1 d . . . . .
H3 H 0.803571 0.337282 1.029049 0.068 Uiso 1 1 calc R . . . .
C4 C 0.8905(3) 0.29703(14) 0.9217(2) 0.0613(9) Uani 1 1 d . . . . .
H4 H 0.946596 0.270469 0.961346 0.074 Uiso 1 1 calc R . . . .
C5 C 0.8933(3) 0.29555(10) 0.8247(2) 0.0428(7) Uani 1 1 d . . . . .
C6 C 0.8059(3) 0.33360(12) 0.7666(2) 0.0557(8) Uani 1 1 d . . . . .
H6 H 0.803610 0.331721 0.699611 0.067 Uiso 1 1 calc R . . . .
C7 C 0.7222(3) 0.37424(12) 0.8066(2) 0.0543(8) Uani 1 1 d . . . . .
H7 H 0.663582 0.399801 0.766551 0.065 Uiso 1 1 calc R . . . .
C8 C 1.1322(3) 0.22655(11) 0.6570(2) 0.0506(7) Uani 1 1 d . . . . .
H8 H 1.175666 0.236648 0.602608 0.061 Uiso 1 1 calc R . . . .
C9 C 1.0435(3) 0.26645(11) 0.6965(2) 0.0543(8) Uani 1 1 d . . . . .
H9 H 1.022699 0.302668 0.666544 0.065 Uiso 1 1 calc R . . . .
C10 C 0.9860(3) 0.25258(10) 0.7799(2) 0.0418(6) Uani 1 1 d . . . . .
C11 C 1.0930(3) 0.15989(11) 0.7799(2) 0.0602(9) Uani 1 1 d . . . . .
H11 H 1.107982 0.123004 0.808596 0.072 Uiso 1 1 calc R . . . .
C12 C 1.1558(2) 0.17168(9) 0.69873(18) 0.0309(5) Uani 1 1 d . . . . .
C13 C 1.2507(2) 0.12752(9) 0.65766(15) 0.0238(4) Uani 1 1 d . . . . .
C14 C 0.3453(3) 0.59670(10) 0.75141(16) 0.0344(5) Uani 1 1 d . . . . .
H14 H 0.334685 0.626420 0.796044 0.041 Uiso 1 1 calc R . . . .
C15 C 0.2576(3) 0.59822(11) 0.66396(17) 0.0391(6) Uani 1 1 d . . . . .
H15 H 0.191259 0.628794 0.650413 0.047 Uiso 1 1 calc R . . . .
C16 C 0.2679(2) 0.55381(10) 0.59522(16) 0.0292(5) Uani 1 1 d . . . . .
C17 C 0.3719(2) 0.51038(10) 0.62128(15) 0.0282(5) Uani 1 1 d . . . . .
H17 H 0.384117 0.479663 0.578773 0.034 Uiso 1 1 calc R . . . .
C18 C 0.4558(2) 0.51299(9) 0.70936(15) 0.0266(4) Uani 1 1 d . . . . .
H18 H 0.525330 0.483699 0.724173 0.032 Uiso 1 1 calc R . . . .
C19 C 0.1736(2) 0.55291(10) 0.50149(16) 0.0298(5) Uani 1 1 d . . . . .
C20 C 0.0368(2) 0.57917(11) 0.49012(16) 0.0339(5) Uani 1 1 d . . . . .
H20 H 0.004237 0.597745 0.542964 0.041 Uiso 1 1 calc R . . . .
C21 C -0.0519(2) 0.57837(11) 0.40250(16) 0.0323(5) Uani 1 1 d . . . . .
H21 H -0.143236 0.595924 0.397446 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0057(2) 0.55140(10) 0.32114(15) 0.0277(5) Uani 1 1 d . . . . .
C23 C 0.1302(2) 0.52365(10) 0.33266(16) 0.0318(5) Uani 1 1 d . . . . .
H23 H 0.161972 0.504284 0.280281 0.038 Uiso 1 1 calc R . . . .
C24 C 0.2177(2) 0.52462(11) 0.42060(16) 0.0326(5) Uani 1 1 d . . . . .
H24 H 0.307892 0.506095 0.426314 0.039 Uiso 1 1 calc R . . . .
C25 C -0.1624(2) 0.51791(9) 0.06329(15) 0.0241(4) Uani 1 1 d . . . . .
H25 H -0.144748 0.491914 0.014406 0.029 Uiso 1 1 calc R . . . .
C26 C -0.0743(2) 0.51438(9) 0.15069(15) 0.0255(4) Uani 1 1 d . . . . .
H26 H -0.000192 0.486527 0.159587 0.031 Uiso 1 1 calc R . . . .
C27 C -0.0967(2) 0.55284(9) 0.22599(15) 0.0256(4) Uani 1 1 d . . . . .
C28 C -0.2088(2) 0.59398(10) 0.20465(16) 0.0308(5) Uani 1 1 d . . . . .
H28 H -0.227655 0.621345 0.251267 0.037 Uiso 1 1 calc R . . . .
C29 C -0.2909(2) 0.59414(9) 0.11554(15) 0.0264(4) Uani 1 1 d . . . . .
H29 H -0.364301 0.622171 0.103848 0.032 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.0168(14) . ?
Co1 O2 2.0388(13) 3_667 ?
Co1 O3 2.1595(14) 2_756 ?
Co1 O4 2.2046(14) 2_756 ?
Co1 N1 2.1368(17) . ?
Co1 N2 2.1437(16) 1_656 ?
Co1 C13 2.497(2) 2_756 ?
O1 C1 1.254(2) . ?
O2 C1 1.251(2) . ?
O3 C13 1.260(2) . ?
O4 C13 1.253(2) . ?
N1 C14 1.334(3) . ?
N1 C18 1.342(3) . ?
N2 C25 1.340(2) . ?
N2 C29 1.339(3) . ?
N3 C10 1.338(3) . ?
N3 C11 1.358(3) . ?
C1 C2 1.498(3) . ?
C2 C3 1.363(3) . ?
C2 C7 1.391(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.377(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.353(4) . ?
C5 C6 1.373(4) . ?
C5 C10 1.487(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.368(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.383(3) . ?
C8 C12 1.379(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(3) . ?
C12 C13 1.494(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.374(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(3) . ?
C16 C17 1.394(3) . ?
C16 C19 1.474(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.366(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.392(3) . ?
C19 C24 1.400(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.400(3) . ?
C22 C23 1.399(3) . ?
C22 C27 1.476(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.378(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.398(3) . ?
C27 C28 1.400(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(3) . ?
C29 H29 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 O2 117.66(6) . 3_667 ?
O1 Co1 O3 153.19(6) . 2_756 ?
O1 Co1 O4 92.82(5) . 2_756 ?
O1 Co1 N1 87.15(6) . . ?
O1 Co1 N2 91.86(6) . 1_656 ?
O1 Co1 C13 122.91(6) . 2_756 ?
O2 Co1 O3 89.07(5) 3_667 2_756 ?
O2 Co1 O4 148.87(6) 3_667 2_756 ?
O2 Co1 N1 87.26(6) 3_667 . ?
O2 Co1 N2 94.37(6) 3_667 1_656 ?
O2 Co1 C13 119.16(6) 3_667 2_756 ?
O3 Co1 O4 60.39(5) 2_756 2_756 ?
O3 Co1 C13 30.29(6) 2_756 2_756 ?
O4 Co1 C13 30.09(6) 2_756 2_756 ?
N1 Co1 O3 92.47(6) . 2_756 ?
N1 Co1 O4 88.17(6) . 2_756 ?
N1 Co1 N2 178.36(6) . 1_656 ?
N1 Co1 C13 90.33(7) . 2_756 ?
N2 Co1 O3 87.82(6) 1_656 2_756 ?
N2 Co1 O4 90.56(6) 1_656 2_756 ?
N2 Co1 C13 89.10(7) 1_656 2_756 ?
C1 O1 Co1 140.40(13) . . ?
C1 O2 Co1 130.78(12) . 3_667 ?
C13 O3 Co1 89.86(12) . 2_746 ?
C13 O4 Co1 88.00(11) . 2_746 ?
C14 N1 Co1 122.27(14) . . ?
C14 N1 C18 116.03(18) . . ?
C18 N1 Co1 121.67(13) . . ?
C25 N2 Co1 122.97(13) . 1_454 ?
C29 N2 Co1 121.01(13) . 1_454 ?
C29 N2 C25 115.97(17) . . ?
C10 N3 C11 119.2(2) . . ?
O1 C1 C2 116.21(17) . . ?
O2 C1 O1 126.28(17) . . ?
O2 C1 C2 117.50(17) . . ?
C3 C2 C1 123.1(2) . . ?
C3 C2 C7 117.6(2) . . ?
C7 C2 C1 119.2(2) . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 119.1(2) . . ?
C4 C5 C10 121.3(2) . . ?
C6 C5 C10 119.7(2) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.4(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.7(3) . . ?
C6 C7 H7 119.6 . . ?
C9 C8 H8 120.2 . . ?
C12 C8 H8 120.2 . . ?
C12 C8 C9 119.6(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
N3 C10 C5 118.9(2) . . ?
N3 C10 C9 120.4(2) . . ?
C9 C10 C5 120.7(2) . . ?
N3 C11 H11 118.5 . . ?
N3 C11 C12 123.0(2) . . ?
C12 C11 H11 118.5 . . ?
C8 C12 C13 120.9(2) . . ?
C11 C12 C8 117.7(2) . . ?
C11 C12 C13 121.3(2) . . ?
O3 C13 Co1 59.85(10) . 2_746 ?
O3 C13 C12 118.35(18) . . ?
O4 C13 Co1 61.91(10) . 2_746 ?
O4 C13 O3 121.76(18) . . ?
O4 C13 C12 119.89(18) . . ?
C12 C13 Co1 178.00(15) . 2_746 ?
N1 C14 H14 118.1 . . ?
N1 C14 C15 123.7(2) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C19 121.97(19) . . ?
C17 C16 C15 115.9(2) . . ?
C17 C16 C19 122.17(19) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
N1 C18 C17 124.35(19) . . ?
N1 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C20 C19 C16 121.55(19) . . ?
C20 C19 C24 117.4(2) . . ?
C24 C19 C16 121.08(19) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C27 121.08(18) . . ?
C23 C22 C21 117.9(2) . . ?
C23 C22 C27 121.05(19) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.9(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.3 . . ?
C23 C24 C19 121.41(19) . . ?
C23 C24 H24 119.3 . . ?
N2 C25 H25 117.9 . . ?
N2 C25 C26 124.17(19) . . ?
C26 C25 H25 117.9 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.78(18) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C22 122.36(18) . . ?
C26 C27 C28 115.71(19) . . ?
C28 C27 C22 121.91(19) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.37(19) . . ?
C29 C28 H28 119.8 . . ?
N2 C29 C28 123.96(19) . . ?
N2 C29 H29 118.0 . . ?
C28 C29 H29 118.0 . . ?

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 42.1(3) . . . . ?
Co1 O1 C1 C2 -139.48(17) . . . . ?
Co1 O2 C1 O1 21.8(3) 3_667 . . . ?
Co1 O2 C1 C2 -156.57(14) 3_667 . . . ?
Co1 O3 C13 O4 -0.1(2) 2_746 . . . ?
Co1 O3 C13 C12 179.01(18) 2_746 . . . ?
Co1 O4 C13 O3 0.1(2) 2_746 . . . ?
Co1 O4 C13 C12 -179.00(19) 2_746 . . . ?
Co1 N1 C14 C15 177.7(2) . . . . ?
Co1 N1 C18 C17 -178.81(17) . . . . ?
Co1 N2 C25 C26 -175.48(16) 1_454 . . . ?
Co1 N2 C29 C28 175.60(17) 1_454 . . . ?
O1 C1 C2 C3 157.2(2) . . . . ?
O1 C1 C2 C7 -25.8(3) . . . . ?
O2 C1 C2 C3 -24.3(3) . . . . ?
O2 C1 C2 C7 152.8(2) . . . . ?
N1 C14 C15 C16 1.1(4) . . . . ?
N2 C25 C26 C27 -0.3(3) . . . . ?
N3 C11 C12 C8 -0.1(5) . . . . ?
N3 C11 C12 C13 178.1(3) . . . . ?
C1 C2 C3 C4 -179.0(3) . . . . ?
C1 C2 C7 C6 179.5(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C3 C2 C7 C6 -3.3(4) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C3 C4 C5 C10 179.3(3) . . . . ?
C4 C5 C6 C7 3.0(5) . . . . ?
C4 C5 C10 N3 32.7(4) . . . . ?
C4 C5 C10 C9 -149.1(3) . . . . ?
C5 C6 C7 C2 -0.1(5) . . . . ?
C6 C5 C10 N3 -145.7(3) . . . . ?
C6 C5 C10 C9 32.5(4) . . . . ?
C7 C2 C3 C4 4.0(5) . . . . ?
C8 C9 C10 N3 -3.3(5) . . . . ?
C8 C9 C10 C5 178.5(3) . . . . ?
C8 C12 C13 O3 26.4(3) . . . . ?
C8 C12 C13 O4 -154.5(2) . . . . ?
C9 C8 C12 C11 -2.0(5) . . . . ?
C9 C8 C12 C13 179.8(3) . . . . ?
C10 N3 C11 C12 0.5(6) . . . . ?
C10 C5 C6 C7 -178.6(3) . . . . ?
C11 N3 C10 C5 179.4(3) . . . . ?
C11 N3 C10 C9 1.2(5) . . . . ?
C11 C12 C13 O3 -151.8(3) . . . . ?
C11 C12 C13 O4 27.4(4) . . . . ?
C12 C8 C9 C10 3.6(5) . . . . ?
C14 N1 C18 C17 -0.9(3) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C14 C15 C16 C19 178.5(2) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
C15 C16 C19 C20 -26.4(4) . . . . ?
C15 C16 C19 C24 154.7(2) . . . . ?
C16 C17 C18 N1 1.0(4) . . . . ?
C16 C19 C20 C21 -179.9(2) . . . . ?
C16 C19 C24 C23 -179.9(2) . . . . ?
C17 C16 C19 C20 153.1(2) . . . . ?
C17 C16 C19 C24 -25.8(4) . . . . ?
C18 N1 C14 C15 -0.2(3) . . . . ?
C19 C16 C17 C18 -179.5(2) . . . . ?
C19 C20 C21 C22 -0.7(4) . . . . ?
C20 C19 C24 C23 1.1(4) . . . . ?
C20 C21 C22 C23 2.3(4) . . . . ?
C20 C21 C22 C27 -177.0(2) . . . . ?
C21 C22 C23 C24 -2.1(4) . . . . ?
C21 C22 C27 C26 -162.8(2) . . . . ?
C21 C22 C27 C28 18.9(3) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C22 C27 C28 C29 179.9(2) . . . . ?
C23 C22 C27 C26 18.0(3) . . . . ?
C23 C22 C27 C28 -160.3(2) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C25 N2 C29 C28 -1.9(3) . . . . ?
C25 C26 C27 C22 -179.8(2) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 1.4(3) . . . . ?
C27 C22 C23 C24 177.1(2) . . . . ?
C27 C28 C29 N2 0.2(4) . . . . ?
C29 N2 C25 C26 1.9(3) . . . . ?

_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_4
_database_code_depnum_ccdc_archive 'CCDC 1936813'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-02-21 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         'C19 H16 Cd N3 O6'
_chemical_formula_sum            'C19 H16 Cd N3 O6'
_chemical_formula_weight         494.75

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'
Cd Cd -0.8075 1.2024 '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                   7.1483(5)
_cell_length_b                   9.8254(6)
_cell_length_c                   13.6568(7)
_cell_angle_alpha                78.512(5)
_cell_angle_beta                 83.808(5)
_cell_angle_gamma                72.957(6)
_cell_volume                     897.44(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2942
_cell_measurement_theta_min      4.1410
_cell_measurement_theta_max      28.2880

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.262
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7677
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.280
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3953
_reflns_number_gt                3457
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0224P)²+0.2155P] 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         3953
_refine_ls_number_parameters     274
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0593
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.046
_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
Cd1 Cd 0.29604(3) 0.22697(2) 0.56526(2) 0.02561(8) Uani 1 1 d . . . . .
O1 O 0.4024(3) 0.2196(2) 0.40416(14) 0.0377(5) Uani 1 1 d . . . . .
O1W O 0.2517(3) -0.0010(2) 0.56338(16) 0.0344(5) Uani 1 1 d D . . . .
H1WA H 0.238(4) -0.017(3) 0.5064(13) 0.052 Uiso 1 1 d D U . . .
H1WB H 0.350(3) -0.065(3) 0.589(2) 0.052 Uiso 1 1 d D U . . .
O2 O 0.2639(3) 0.4435(2) 0.42047(15) 0.0370(5) Uani 1 1 d . . . . .
O2W O -0.0373(3) 0.2795(2) 0.5821(2) 0.0426(6) Uani 1 1 d D . . . .
H2WA H -0.112(4) 0.228(3) 0.582(3) 0.064 Uiso 1 1 d D U . . .
H2WB H -0.102(4) 0.3659(14) 0.585(3) 0.064 Uiso 1 1 d D U . . .
O3 O 0.6834(3) 0.1293(2) 0.61092(15) 0.0395(5) Uani 1 1 d . . . . .
O4 O 0.4381(3) 0.0830(2) 0.71209(16) 0.0365(5) Uani 1 1 d . . . . .
N1 N 0.2446(4) 0.4011(3) 0.66166(18) 0.0345(6) Uani 1 1 d . . . . .
N2 N 0.1301(3) 0.4916(3) 0.79921(18) 0.0297(6) Uani 1 1 d . . . . .
N3 N 0.5175(5) 0.3353(3) 0.0972(2) 0.0430(8) Uani 0.5 1 d . . P A 1
N4 N 0.7509(4) 0.0261(3) 0.9629(2) 0.0375(7) Uani 0.5 1 d . . P B 2
C1 C 0.3477(4) 0.3530(3) 0.3669(2) 0.0252(6) Uani 1 1 d . . . . .
C2 C 0.3876(4) 0.3971(3) 0.25719(19) 0.0243(6) Uani 1 1 d . . . . .
C3 C 0.3471(5) 0.5406(3) 0.2133(2) 0.0365(7) Uani 1 1 d . . . . .
H3 H 0.289830 0.611576 0.251902 0.044 Uiso 1 1 calc R U . . .
C4 C 0.3902(5) 0.5801(3) 0.1132(2) 0.0360(7) Uani 1 1 d . . . . .
H4 H 0.360665 0.677692 0.084931 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4761(4) 0.4783(3) 0.0541(2) 0.0299(7) Uani 1 1 d . . . . .
C6 C 0.5175(5) 0.3353(3) 0.0972(2) 0.0430(8) Uani 0.5 1 d . . P A 2
H6 H 0.576011 0.264878 0.058337 0.052 Uiso 0.5 1 calc R U P A 2
C7 C 0.4738(5) 0.2947(3) 0.1969(2) 0.0358(7) Uani 1 1 d . . . . .
H7A H 0.502343 0.196950 0.224686 0.043 Uiso 0.5 1 calc R U P A 1
H7B H 0.502343 0.196950 0.224686 0.043 Uiso 0.5 1 calc R U P A 2
C8 C 0.6118(4) 0.0871(3) 0.6962(2) 0.0298(7) Uani 1 1 d . . . . .
C9 C 0.7379(4) 0.0496(3) 0.7848(2) 0.0264(6) Uani 1 1 d . . . . .
C10 C 0.9380(4) 0.0260(3) 0.7762(2) 0.0315(7) Uani 1 1 d . . . . .
H10 H 1.003430 0.024005 0.713620 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0423(4) 0.0052(3) 0.8600(2) 0.0320(7) Uani 1 1 d . . . . .
H11 H 1.177480 -0.010756 0.853328 0.038 Uiso 1 1 calc R U . . .
C12 C 0.9473(4) 0.0080(3) 0.9540(2) 0.0253(6) Uani 1 1 d . . . . .
C13 C 0.7509(4) 0.0261(3) 0.9629(2) 0.0375(7) Uani 0.5 1 d . . P B 1
H13 H 0.685415 0.025434 1.025569 0.045 Uiso 0.5 1 calc R U P B 1
C14 C 0.6504(5) 0.0452(4) 0.8800(2) 0.0397(8) Uani 1 1 d . . . . .
H14A H 0.516318 0.055899 0.887802 0.048 Uiso 0.5 1 calc R U P B 2
H14 H 0.516318 0.055899 0.887802 0.048 Uiso 0.5 1 calc R U P B 1
C15 C 0.1938(5) 0.3730(3) 0.7568(2) 0.0377(8) Uani 1 1 d . . . . .
H15 H 0.201065 0.280203 0.791639 0.045 Uiso 1 1 calc R U . . .
C16 C 0.2126(5) 0.5473(4) 0.6412(2) 0.0397(8) Uani 1 1 d . . . . .
H16 H 0.236403 0.599994 0.578909 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1418(5) 0.6046(3) 0.7236(2) 0.0401(8) Uani 1 1 d . . . . .
H17 H 0.107306 0.701961 0.728589 0.048 Uiso 1 1 calc R U . . .
C18 C 0.0644(4) 0.4968(3) 0.9008(2) 0.0279(6) Uani 1 1 d . . . . .
C19 C 0.0950(6) 0.3723(4) 0.9708(2) 0.0490(10) Uani 1 1 d . . . . .
H19 H 0.160702 0.284305 0.951289 0.059 Uiso 1 1 calc R U . . .
C20 C 0.0304(5) 0.3747(3) 1.0692(2) 0.0449(9) Uani 1 1 d . . . . .
H20 H 0.051330 0.288874 1.115351 0.054 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
Cd1 O1 2.2570(19) . ?
Cd1 O2W 2.281(2) . ?
Cd1 N1 2.285(2) . ?
Cd1 O4 2.350(2) . ?
Cd1 O1W 2.357(2) . ?
Cd1 O2 2.574(2) . ?
O1 C1 1.267(3) . ?
O1W H1WA 0.846(10) . ?
O1W H1WB 0.848(10) . ?
O2 C1 1.240(3) . ?
O2W H2WA 0.840(10) . ?
O2W H2WB 0.845(10) . ?
O3 C8 1.262(3) . ?
O4 C8 1.248(3) . ?
N1 C15 1.308(4) . ?
N1 C16 1.362(4) . ?
N2 C15 1.342(4) . ?
N2 C17 1.372(4) . ?
N2 C18 1.421(4) . ?
N3 C5 1.368(4) . ?
N3 C7 1.370(4) . ?
N4 C12 1.357(4) . ?
N4 C14 1.358(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.375(4) . ?
C2 C7 1.388(4) . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.368(4) . ?
C5 C5 1.485(5) 2_665 ?
C6 C7 1.370(4) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9300 . ?
C7 H7B 0.9300 . ?
C8 C9 1.508(4) . ?
C9 C10 1.376(4) . ?
C9 C14 1.379(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.357(4) . ?
C12 C12 1.493(5) 2_757 ?
C13 C14 1.358(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.343(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C20 1.366(4) 2_567 ?
C18 C19 1.372(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 H20 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 Cd1 O2W 110.88(9) . . ?
O1 Cd1 N1 132.50(8) . . ?
O2W Cd1 N1 82.51(9) . . ?
O1 Cd1 O4 129.32(7) . . ?
O2W Cd1 O4 110.71(8) . . ?
N1 Cd1 O4 80.51(8) . . ?
O1 Cd1 O1W 84.18(7) . . ?
O2W Cd1 O1W 79.27(8) . . ?
N1 Cd1 O1W 143.09(8) . . ?
O4 Cd1 O1W 76.42(7) . . ?
O1 Cd1 O2 53.08(7) . . ?
O2W Cd1 O2 89.35(8) . . ?
N1 Cd1 O2 83.09(8) . . ?
O4 Cd1 O2 151.97(7) . . ?
O1W Cd1 O2 128.16(7) . . ?
C1 O1 Cd1 100.30(17) . . ?
Cd1 O1W H1WA 115(2) . . ?
Cd1 O1W H1WB 108(2) . . ?
H1WA O1W H1WB 109.4(16) . . ?
C1 O2 Cd1 86.03(16) . . ?
Cd1 O2W H2WA 131(2) . . ?
Cd1 O2W H2WB 118(2) . . ?
H2WA O2W H2WB 111.3(17) . . ?
C8 O4 Cd1 101.57(18) . . ?
C15 N1 C16 104.5(3) . . ?
C15 N1 Cd1 119.8(2) . . ?
C16 N1 Cd1 134.1(2) . . ?
C15 N2 C17 105.2(3) . . ?
C15 N2 C18 126.6(3) . . ?
C17 N2 C18 128.2(3) . . ?
C5 N3 C7 120.8(3) . . ?
C12 N4 C14 119.8(3) . . ?
O2 C1 O1 120.6(3) . . ?
O2 C1 C2 121.4(3) . . ?
O1 C1 C2 118.1(3) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C2 C1 121.2(3) . . ?
C7 C2 C1 121.1(3) . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.4(3) . . ?
N3 C5 C4 118.4(3) . . ?
N3 C5 C5 120.6(4) . 2_665 ?
C4 C5 C5 121.0(3) . 2_665 ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C2 121.1(3) . . ?
N3 C7 C2 121.1(3) . . ?
N3 C7 H7A 119.5 . . ?
C2 C7 H7A 119.5 . . ?
C6 C7 H7B 119.5 . . ?
C2 C7 H7B 119.5 . . ?
O4 C8 O3 123.3(3) . . ?
O4 C8 C9 118.0(3) . . ?
O3 C8 C9 118.5(3) . . ?
C10 C9 C14 117.0(3) . . ?
C10 C9 C8 123.5(3) . . ?
C14 C9 C8 119.4(3) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.7(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 118.9(2) . . ?
N4 C12 C11 118.9(2) . . ?
C13 C12 C12 118.5(3) . 2_757 ?
C11 C12 C12 122.6(3) . 2_757 ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 123.1(3) . . ?
N4 C14 C9 123.1(3) . . ?
N4 C14 H14A 118.5 . . ?
C9 C14 H14A 118.5 . . ?
C13 C14 H14 118.5 . . ?
C9 C14 H14 118.5 . . ?
N1 C15 N2 113.2(3) . . ?
N1 C15 H15 123.4 . . ?
N2 C15 H15 123.4 . . ?
C17 C16 N1 110.3(3) . . ?
C17 C16 H16 124.8 . . ?
N1 C16 H16 124.8 . . ?
C16 C17 N2 106.8(3) . . ?
C16 C17 H17 126.6 . . ?
N2 C17 H17 126.6 . . ?
C20 C18 C19 118.6(3) 2_567 . ?
C20 C18 N2 120.9(3) 2_567 . ?
C19 C18 N2 120.5(3) . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 H19 119.3 . . ?
C18 C20 C19 120.0(3) 2_567 . ?
C18 C20 H20 120.0 2_567 . ?
C19 C20 H20 120.0 . . ?

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
Cd1 O2 C1 O1 -1.1(3) . . . . ?
Cd1 O2 C1 C2 179.1(2) . . . . ?
Cd1 O1 C1 O2 1.2(3) . . . . ?
Cd1 O1 C1 C2 -178.9(2) . . . . ?
O2 C1 C2 C3 5.3(4) . . . . ?
O1 C1 C2 C3 -174.5(3) . . . . ?
O2 C1 C2 C7 -177.2(3) . . . . ?
O1 C1 C2 C7 2.9(4) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C7 N3 C5 C4 0.2(5) . . . . ?
C7 N3 C5 C5 180.0(3) . . . 2_665 ?
C3 C4 C5 C6 0.3(5) . . . . ?
C3 C4 C5 N3 0.3(5) . . . . ?
C3 C4 C5 C5 -179.5(3) . . . 2_665 ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C5 C6 C7 180.0(3) 2_665 . . . ?
C5 C6 C7 C2 -0.4(5) . . . . ?
C5 N3 C7 C2 -0.4(5) . . . . ?
C3 C2 C7 C6 0.2(5) . . . . ?
C1 C2 C7 C6 -177.4(3) . . . . ?
C3 C2 C7 N3 0.2(5) . . . . ?
C1 C2 C7 N3 -177.4(3) . . . . ?
Cd1 O4 C8 O3 -15.3(3) . . . . ?
Cd1 O4 C8 C9 160.3(2) . . . . ?
O4 C8 C9 C10 168.5(3) . . . . ?
O3 C8 C9 C10 -15.7(4) . . . . ?
O4 C8 C9 C14 -14.9(4) . . . . ?
O3 C8 C9 C14 160.9(3) . . . . ?
C14 C9 C10 C11 -2.7(4) . . . . ?
C8 C9 C10 C11 174.0(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C14 N4 C12 C11 -1.9(5) . . . . ?
C14 N4 C12 C12 178.0(3) . . . 2_757 ?
C10 C11 C12 C13 2.4(5) . . . . ?
C10 C11 C12 N4 2.4(5) . . . . ?
C10 C11 C12 C12 -177.5(3) . . . 2_757 ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C12 C12 C13 C14 178.0(3) 2_757 . . . ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C12 N4 C14 C9 -1.0(5) . . . . ?
C10 C9 C14 C13 3.3(5) . . . . ?
C8 C9 C14 C13 -173.5(3) . . . . ?
C10 C9 C14 N4 3.3(5) . . . . ?
C8 C9 C14 N4 -173.5(3) . . . . ?
C16 N1 C15 N2 0.3(4) . . . . ?
Cd1 N1 C15 N2 -167.2(2) . . . . ?
C17 N2 C15 N1 0.1(4) . . . . ?
C18 N2 C15 N1 179.8(3) . . . . ?
C15 N1 C16 C17 -0.6(4) . . . . ?
Cd1 N1 C16 C17 164.2(2) . . . . ?
N1 C16 C17 N2 0.6(4) . . . . ?
C15 N2 C17 C16 -0.4(4) . . . . ?
C18 N2 C17 C16 179.8(3) . . . . ?
C15 N2 C18 C20 -167.8(3) . . . 2_567 ?
C17 N2 C18 C20 11.9(5) . . . 2_567 ?
C15 N2 C18 C19 12.2(5) . . . . ?
C17 N2 C18 C19 -168.1(3) . . . . ?
C20 C18 C19 C20 0.7(6) 2_567 . . . ?
N2 C18 C19 C20 -179.2(3) . . . . ?
C18 C19 C20 C18 -0.8(6) . . . 2_567 ?

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
O2W H2WA O3 0.840(10) 1.944(14) 2.765(3) 166(3) 1_455 yes
O2W H2WB O2 0.845(10) 1.883(11) 2.724(3) 173(3) 2_566 yes
O1W H1WA O3 0.846(10) 2.061(17) 2.844(3) 153(3) 2_656 yes
O1W H1WB O1 0.848(10) 1.964(16) 2.769(3) 158(3) 2_656 yes

_refine_diff_density_max         0.418
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.089

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1936811'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-02-21 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            'C49 H35 Co N9 O6'
_chemical_formula_weight         904.79

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                   9.4020(7)
_cell_length_b                   10.0486(7)
_cell_length_c                   11.9827(7)
_cell_angle_alpha                91.907(5)
_cell_angle_beta                 101.849(6)
_cell_angle_gamma                108.606(6)
_cell_volume                     1044.09(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3503
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      29.4

_exptl_crystal_description       pink
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             467
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.476
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8673
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.301
_diffrn_reflns_theta_max         29.385
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4774
_reflns_number_gt                3503
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.3214P] 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         4774
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9632(3) 1.0629(2) 0.25962(19) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.9699(3) 1.1936(2) 0.33122(18) 0.0296(5) Uani 1 1 d . . . . .
C3 C 1.0027(3) 1.2003(3) 0.45031(19) 0.0356(6) Uani 1 1 d . . . . .
H3A H 1.015789 1.122882 0.485968 0.043 Uiso 1 1 calc R U . A 1
C4 C 0.9942(3) 1.4355(2) 0.4646(2) 0.0318(6) Uani 1 1 d . . . . .
C5 C 0.9598(3) 1.4287(3) 0.3478(2) 0.0359(6) Uani 1 1 d . . . . .
H5 H 0.944346 1.505559 0.312564 0.043 Uiso 1 1 calc R U . . .
C6 C 0.9479(3) 1.3104(3) 0.2823(2) 0.0391(6) Uani 1 1 d . . . . .
H6 H 0.924411 1.308122 0.202802 0.047 Uiso 1 1 calc R U . . .
C7 C 0.8037(3) 0.7377(3) 0.0976(2) 0.0419(7) Uani 1 1 d . . . . .
H7 H 0.814142 0.792630 0.164679 0.050 Uiso 1 1 calc R U . . .
C8 C 0.8171(3) 0.6747(3) -0.0703(2) 0.0450(7) Uani 1 1 d . . . . .
H8 H 0.839685 0.678465 -0.142348 0.054 Uiso 1 1 calc R U . . .
C0AA C 0.7379(4) 0.5562(3) -0.0297(2) 0.0497(8) Uani 1 1 d . . . . .
H0AA H 0.697050 0.465404 -0.067696 0.060 Uiso 1 1 calc R U . . .
C10 C 0.6497(3) 0.5095(3) 0.1536(2) 0.0359(6) Uani 1 1 d . . . . .
C11 C 0.6050(4) 0.3648(3) 0.1329(2) 0.0466(7) Uani 1 1 d . . . . .
H11 H 0.630004 0.324357 0.071977 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5230(4) 0.2793(3) 0.2023(2) 0.0503(8) Uani 1 1 d . . . . .
H12 H 0.493322 0.181589 0.188346 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4858(3) 0.3387(3) 0.2913(2) 0.0449(7) Uani 1 1 d . . . . .
C14 C 0.5317(4) 0.4829(3) 0.3144(2) 0.0547(8) Uani 1 1 d . . . . .
H14 H 0.507799 0.522585 0.376259 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6138(4) 0.5687(3) 0.2449(2) 0.0489(8) Uani 1 1 d . . . . .
H15 H 0.644789 0.666409 0.259894 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4623(3) 0.2207(3) 0.4596(2) 0.0392(6) Uani 1 1 d . . . . .
C17 C 0.3657(3) 0.1265(3) 0.5147(2) 0.0430(7) Uani 1 1 d . . . . .
H17 H 0.261056 0.087186 0.481032 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4248(3) 0.0906(3) 0.6203(2) 0.0420(7) Uani 1 1 d . . . . .
H18 H 0.360310 0.026625 0.657824 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5791(3) 0.1500(3) 0.6695(2) 0.0355(6) Uani 1 1 d . . . . .
C20 C 0.6752(3) 0.2445(3) 0.6148(2) 0.0464(7) Uani 1 1 d . . . . .
H20 H 0.779428 0.285107 0.649176 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6163(3) 0.2793(3) 0.5078(2) 0.0495(8) Uani 1 1 d . . . . .
H21 H 0.681060 0.341756 0.469556 0.059 Uiso 1 1 calc R U . . .
C22 C 0.7724(3) 0.0782(3) 0.8054(2) 0.0351(6) Uani 1 1 d . . . . .
H22 H 0.831957 0.071979 0.753607 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6897(3) 0.0753(3) 0.9587(2) 0.0408(6) Uani 1 1 d . . . . .
H23 H 0.682037 0.066002 1.034374 0.049 Uiso 1 1 calc R U . . .
C24 C 0.5897(3) 0.1122(3) 0.8776(2) 0.0426(7) Uani 1 1 d . . . . .
H24 H 0.502521 0.132408 0.886522 0.051 Uiso 1 1 calc R U . . .
Co1 Co 1.000000 1.000000 0.000000 0.02935(15) Uani 1 2 d S . P . .
N1 N 0.8589(3) 0.7879(2) 0.01025(16) 0.0357(5) Uani 1 1 d . . . . .
N2 N 0.7297(3) 0.5969(2) 0.07905(16) 0.0353(5) Uani 1 1 d . . . . .
N3 N 0.6439(3) 0.1134(2) 0.77923(16) 0.0362(5) Uani 1 1 d . . . . .
N4 N 0.8034(2) 0.0538(2) 0.91305(16) 0.0340(5) Uani 1 1 d . . . . .
N9 N 1.0159(3) 1.3204(3) 0.51561(19) 0.0428(6) Uani 0.5 1 d . . P B 1
O1 O 0.9644(3) 0.95741(18) 0.30989(14) 0.0502(5) Uani 1 1 d . . . . .
O2 O 0.9583(2) 1.07448(18) 0.15450(13) 0.0413(5) Uani 1 1 d . . . . .
O3 O 0.3918(2) 0.2502(2) 0.35407(16) 0.0569(6) Uani 1 1 d . . . . .
C9' C 1.0159(3) 1.3204(3) 0.51561(19) 0.0428(6) Uani 0.5 1 d . . P B 2
H9' H 1.039730 1.324098 0.595165 0.051 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.239(3) . ?
C1 O2 1.262(3) . ?
C1 C2 1.521(3) . ?
C2 C6 1.384(3) . ?
C2 C3 1.391(3) . ?
C3 C9' 1.373(3) . ?
C3 N9 1.373(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(3) . ?
C4 C9' 1.378(3) . ?
C4 N9 1.378(3) . ?
C4 C4 1.487(4) 2_786 ?
C5 C6 1.364(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N1 1.308(3) . ?
C7 N2 1.350(3) . ?
C7 H7 0.9300 . ?
C8 C0AA 1.352(4) . ?
C8 N1 1.366(3) . ?
C8 H8 0.9300 . ?
C0AA N2 1.377(3) . ?
C0AA H0AA 0.9300 . ?
C10 C11 1.377(3) . ?
C10 C15 1.379(4) . ?
C10 N2 1.428(3) . ?
C11 C12 1.383(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(4) . ?
C13 O3 1.398(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.367(4) . ?
C16 C17 1.377(4) . ?
C16 O3 1.390(3) . ?
C17 C18 1.382(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.373(3) . ?
C19 N3 1.442(3) . ?
C20 C21 1.390(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 N4 1.312(3) . ?
C22 N3 1.345(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(3) . ?
C23 N4 1.367(3) . ?
C23 H23 0.9300 . ?
C24 N3 1.376(3) . ?
C24 H24 0.9300 . ?
Co1 O2 2.1296(16) 2_775 ?
Co1 O2 2.1296(16) . ?
Co1 N1 2.144(2) . ?
Co1 N1 2.144(2) 2_775 ?
Co1 N4 2.163(2) 1_564 ?
Co1 N4 2.163(2) 2_766 ?
C9' H9' 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 C1 O2 126.8(2) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 115.9(2) . . ?
C6 C2 C3 117.5(2) . . ?
C6 C2 C1 122.3(2) . . ?
C3 C2 C1 120.2(2) . . ?
C9' C3 C2 120.5(2) . . ?
N9 C3 C2 120.5(2) . . ?
N9 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C5 C4 C9' 119.0(2) . . ?
C5 C4 N9 119.0(2) . . ?
C5 C4 C4 120.3(3) . 2_786 ?
N9 C4 C4 120.7(3) . 2_786 ?
C6 C5 C4 120.7(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C2 121.5(2) . . ?
C5 C6 H6 119.2 . . ?
C2 C6 H6 119.2 . . ?
N1 C7 N2 112.3(2) . . ?
N1 C7 H7 123.9 . . ?
N2 C7 H7 123.9 . . ?
C0AA C8 N1 110.0(2) . . ?
C0AA C8 H8 125.0 . . ?
N1 C8 H8 125.0 . . ?
C8 C0AA N2 106.4(2) . . ?
C8 C0AA H0AA 126.8 . . ?
N2 C0AA H0AA 126.8 . . ?
C11 C10 C15 119.5(2) . . ?
C11 C10 N2 119.8(2) . . ?
C15 C10 N2 120.6(2) . . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 O3 118.6(3) . . ?
C14 C13 O3 120.5(3) . . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C10 C15 C14 120.1(3) . . ?
C10 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C21 C16 C17 120.9(2) . . ?
C21 C16 O3 123.7(2) . . ?
C17 C16 O3 115.4(2) . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.6(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 N3 120.7(2) . . ?
C20 C19 N3 118.7(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 119.3(3) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N4 C22 N3 111.6(2) . . ?
N4 C22 H22 124.2 . . ?
N3 C22 H22 124.2 . . ?
C24 C23 N4 110.1(2) . . ?
C24 C23 H23 124.9 . . ?
N4 C23 H23 124.9 . . ?
C23 C24 N3 105.7(2) . . ?
C23 C24 H24 127.2 . . ?
N3 C24 H24 127.2 . . ?
O2 Co1 O2 180.0 2_775 . ?
O2 Co1 N1 88.06(7) 2_775 . ?
O2 Co1 N1 91.94(7) . . ?
O2 Co1 N1 91.94(7) 2_775 2_775 ?
O2 Co1 N1 88.06(7) . 2_775 ?
N1 Co1 N1 180.0 . 2_775 ?
O2 Co1 N4 94.01(7) 2_775 1_564 ?
O2 Co1 N4 85.99(7) . 1_564 ?
N1 Co1 N4 92.10(8) . 1_564 ?
N1 Co1 N4 87.90(8) 2_775 1_564 ?
O2 Co1 N4 85.99(7) 2_775 2_766 ?
O2 Co1 N4 94.01(7) . 2_766 ?
N1 Co1 N4 87.90(8) . 2_766 ?
N1 Co1 N4 92.10(8) 2_775 2_766 ?
N4 Co1 N4 180.0 1_564 2_766 ?
C7 N1 C8 105.5(2) . . ?
C7 N1 Co1 127.36(16) . . ?
C8 N1 Co1 127.01(17) . . ?
C7 N2 C0AA 105.9(2) . . ?
C7 N2 C10 127.0(2) . . ?
C0AA N2 C10 126.9(2) . . ?
C22 N3 C24 107.0(2) . . ?
C22 N3 C19 126.1(2) . . ?
C24 N3 C19 126.9(2) . . ?
C22 N4 C23 105.6(2) . . ?
C22 N4 Co1 126.55(18) . 1_546 ?
C23 N4 Co1 127.79(15) . 1_546 ?
C3 N9 C4 120.7(2) . . ?
C1 O2 Co1 147.31(16) . . ?
C16 O3 C13 117.8(2) . . ?
C3 C9' C4 120.7(2) . . ?
C3 C9' H9' 119.6 . . ?
C4 C9' H9' 119.6 . . ?

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
O1 C1 C2 C6 -170.9(3) . . . . ?
O2 C1 C2 C6 9.7(4) . . . . ?
O1 C1 C2 C3 10.7(4) . . . . ?
O2 C1 C2 C3 -168.7(2) . . . . ?
C6 C2 C3 C9' -1.5(4) . . . . ?
C1 C2 C3 C9' 177.0(2) . . . . ?
C6 C2 C3 N9 -1.5(4) . . . . ?
C1 C2 C3 N9 177.0(2) . . . . ?
C9' C4 C5 C6 -0.4(4) . . . . ?
N9 C4 C5 C6 -0.4(4) . . . . ?
C4 C4 C5 C6 -179.5(3) 2_786 . . . ?
C4 C5 C6 C2 0.1(4) . . . . ?
C3 C2 C6 C5 0.9(4) . . . . ?
C1 C2 C6 C5 -177.6(2) . . . . ?
N1 C8 C0AA N2 0.2(3) . . . . ?
C15 C10 C11 C12 0.8(4) . . . . ?
N2 C10 C11 C12 -177.9(2) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C11 C12 C13 C14 -1.4(4) . . . . ?
C11 C12 C13 O3 174.6(2) . . . . ?
C12 C13 C14 C15 1.4(4) . . . . ?
O3 C13 C14 C15 -174.5(3) . . . . ?
C11 C10 C15 C14 -0.8(4) . . . . ?
N2 C10 C15 C14 177.9(3) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C21 C16 C17 C18 0.1(4) . . . . ?
O3 C16 C17 C18 -179.8(2) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 N3 -179.5(2) . . . . ?
C18 C19 C20 C21 -0.8(4) . . . . ?
N3 C19 C20 C21 178.6(3) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
O3 C16 C21 C20 179.0(3) . . . . ?
C19 C20 C21 C16 1.3(5) . . . . ?
N4 C23 C24 N3 -0.1(3) . . . . ?
N2 C7 N1 C8 0.9(3) . . . . ?
N2 C7 N1 Co1 -174.89(17) . . . . ?
C0AA C8 N1 C7 -0.7(3) . . . . ?
C0AA C8 N1 Co1 175.2(2) . . . . ?
N1 C7 N2 C0AA -0.8(3) . . . . ?
N1 C7 N2 C10 -176.7(2) . . . . ?
C8 C0AA N2 C7 0.4(3) . . . . ?
C8 C0AA N2 C10 176.3(2) . . . . ?
C11 C10 N2 C7 -167.8(3) . . . . ?
C15 C10 N2 C7 13.5(4) . . . . ?
C11 C10 N2 C0AA 17.1(4) . . . . ?
C15 C10 N2 C0AA -161.5(3) . . . . ?
N4 C22 N3 C24 0.4(3) . . . . ?
N4 C22 N3 C19 178.5(2) . . . . ?
C23 C24 N3 C22 -0.2(3) . . . . ?
C23 C24 N3 C19 -178.3(2) . . . . ?
C18 C19 N3 C22 132.6(3) . . . . ?
C20 C19 N3 C22 -46.8(4) . . . . ?
C18 C19 N3 C24 -49.7(4) . . . . ?
C20 C19 N3 C24 130.9(3) . . . . ?
N3 C22 N4 C23 -0.4(3) . . . . ?
N3 C22 N4 Co1 -177.99(16) . . . 1_546 ?
C24 C23 N4 C22 0.3(3) . . . . ?
C24 C23 N4 Co1 177.82(17) . . . 1_546 ?
C2 C3 N9 C4 1.2(4) . . . . ?
C5 C4 N9 C3 -0.2(4) . . . . ?
C4 C4 N9 C3 178.9(3) 2_786 . . . ?
O1 C1 O2 Co1 -22.4(5) . . . . ?
C2 C1 O2 Co1 156.9(2) . . . . ?
C21 C16 O3 C13 3.8(4) . . . . ?
C17 C16 O3 C13 -176.4(3) . . . . ?
C12 C13 O3 C16 101.3(3) . . . . ?
C14 C13 O3 C16 -82.7(3) . . . . ?
C2 C3 C9' C4 1.2(4) . . . . ?
C5 C4 C9' C3 -0.2(4) . . . . ?
C4 C4 C9' C3 178.9(3) 2_786 . . . ?

_refine_diff_density_max         0.357
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1936812'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2019-06-27 deposited with the CCDC.	2020-02-21 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            'C62 H48 Co2 N10 O13'
_chemical_formula_weight         1258.96

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

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

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

_cell_length_a                   14.6692(9)
_cell_length_b                   15.6563(8)
_cell_length_c                   24.8935(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.670(4)
_cell_angle_gamma                90
_cell_volume                     5716.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4956
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      29.2

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             2592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17551
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.578
_diffrn_reflns_theta_max         29.241
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6694
_reflns_number_gt                4956
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1067P)²+13.3757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6694
_refine_ls_number_parameters     393
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0526
_refine_ls_wR_factor_ref         0.1754
_refine_ls_wR_factor_gt          0.1494
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_restrained_S_all      0.902
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6019(2) 0.24950(17) 0.31282(11) 0.0272(6) Uani 1 1 d . . . . .
C2 C 0.6630(2) 0.28017(17) 0.35866(11) 0.0288(6) Uani 1 1 d . . . . .
C3 C 0.7522(2) 0.3060(2) 0.35084(12) 0.0378(7) Uani 1 1 d . . . . .
H3 H 0.777024 0.301871 0.316733 0.045 Uiso 1 1 calc R U . . .
C4 C 0.8048(2) 0.3374(2) 0.39239(13) 0.0377(7) Uani 1 1 d . . . . .
H4 H 0.864794 0.353589 0.386430 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7681(2) 0.3449(2) 0.44300(13) 0.0394(8) Uani 1 1 d . . . . .
C6 C 0.6808(2) 0.3171(2) 0.45203(12) 0.0383(7) Uani 1 1 d . . . . .
H6 H 0.656810 0.320063 0.486388 0.046 Uiso 1 1 calc R U . . .
C7 C 0.6289(2) 0.2849(2) 0.41045(11) 0.0354(7) Uani 1 1 d . . . . .
H7 H 0.570029 0.265958 0.417064 0.042 Uiso 1 1 calc R U . . .
C8 C 0.8239(2) 0.3798(2) 0.48843(13) 0.0413(8) Uani 1 1 d . U . . .
C9 C 0.7814(3) 0.4125(2) 0.53292(14) 0.0492(9) Uani 1 1 d . . . . .
H9 H 0.718158 0.417207 0.533179 0.059 Uiso 1 1 calc R U . . .
C10 C 0.8320(3) 0.4386(2) 0.57740(14) 0.0485(9) Uani 1 1 d . . . . .
H10 H 0.802639 0.461091 0.607123 0.058 Uiso 1 1 calc R U . . .
C11 C 0.9259(2) 0.4313(2) 0.57779(12) 0.0372(7) Uani 1 1 d . . . . .
C12 C 0.9672(3) 0.4016(2) 0.53216(13) 0.0465(8) Uani 1 1 d . . . . .
H12 H 1.030484 0.398458 0.531216 0.056 Uiso 1 1 calc R U . . .
C13 C 0.9787(2) 0.4482(2) 0.62901(12) 0.0371(7) Uani 1 1 d . . . . .
C14 C 0.6444(2) 0.2669(2) 0.10586(12) 0.0374(7) Uani 1 1 d . . . . .
H14 H 0.589760 0.249275 0.090164 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7550(3) 0.2815(3) 0.16082(14) 0.0520(9) Uani 1 1 d . . . . .
H15 H 0.791762 0.275675 0.191286 0.062 Uiso 1 1 calc R U . . .
C16 C 0.7750(3) 0.3309(3) 0.11817(15) 0.0532(10) Uani 1 1 d . . . . .
H16 H 0.826753 0.364264 0.113612 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6887(2) 0.3608(2) 0.03147(12) 0.0368(7) Uani 1 1 d . . . . .
C18 C 0.6030(2) 0.3880(3) 0.01699(14) 0.0520(10) Uani 1 1 d . . . . .
H18 H 0.555244 0.383126 0.041055 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5874(2) 0.4230(3) -0.03371(15) 0.0541(10) Uani 1 1 d . . . . .
H19 H 0.529216 0.440528 -0.043949 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6593(2) 0.4313(2) -0.06868(12) 0.0416(8) Uani 1 1 d . . . . .
C21 C 0.7462(2) 0.4069(2) -0.05370(13) 0.0410(7) Uani 1 1 d . . . . .
H21 H 0.794675 0.415063 -0.076899 0.049 Uiso 1 1 calc R U . . .
C22 C 0.7606(2) 0.3701(2) -0.00367(13) 0.0414(7) Uani 1 1 d . . . . .
H22 H 0.818616 0.351668 0.006335 0.050 Uiso 1 1 calc R U . . .
C23 C 0.5642(2) 0.4656(3) -0.14374(13) 0.0475(9) Uani 1 1 d . . . . .
C24 C 0.5274(3) 0.3896(3) -0.16032(19) 0.0664(12) Uani 1 1 d . . . . .
H24 H 0.556811 0.338344 -0.152567 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4456(3) 0.3901(3) -0.18886(19) 0.0644(12) Uani 1 1 d . . . . .
H25 H 0.420000 0.338982 -0.200554 0.077 Uiso 1 1 calc R U . . .
C26 C 0.4022(2) 0.4663(2) -0.19994(12) 0.0359(7) Uani 1 1 d . . . . .
C27 C 0.4393(3) 0.5416(2) -0.18286(15) 0.0503(9) Uani 1 1 d . . . . .
H27 H 0.409683 0.593026 -0.189815 0.060 Uiso 1 1 calc R U . . .
C28 C 0.5223(3) 0.5406(3) -0.15484(15) 0.0533(10) Uani 1 1 d . . . . .
H28 H 0.548799 0.591697 -0.143750 0.064 Uiso 1 1 calc R U . . .
C29 C 0.2659(2) 0.3989(2) -0.24171(13) 0.0395(7) Uani 1 1 d . . . . .
H29 H 0.277074 0.344218 -0.228554 0.047 Uiso 1 1 calc R U . . .
C30 C 0.2053(3) 0.5044(2) -0.28307(14) 0.0461(8) Uani 1 1 d . . . . .
H30 H 0.165728 0.536605 -0.304324 0.055 Uiso 1 1 calc R U . . .
C31 C 0.2806(3) 0.5352(2) -0.25729(15) 0.0480(9) Uani 1 1 d . . . . .
H31 H 0.301755 0.591148 -0.257564 0.058 Uiso 1 1 calc R U . . .
Co1 Co 0.59220(3) 0.16432(3) 0.20268(2) 0.02842(14) Uani 1 1 d . . . . .
N1 N 0.9168(3) 0.3763(2) 0.48761(13) 0.0602(9) Uani 1 1 d . U . . .
N2 N 0.67355(18) 0.24126(18) 0.15319(10) 0.0360(6) Uani 1 1 d . . . . .
N3 N 0.70258(19) 0.32149(19) 0.08263(10) 0.0392(6) Uani 1 1 d . . . . .
N4 N 0.31902(19) 0.46716(16) -0.23081(10) 0.0362(6) Uani 1 1 d . . . . .
N5 N 0.19662(18) 0.41862(17) -0.27301(10) 0.0370(6) Uani 1 1 d . . . . .
O1 O 0.63638(15) 0.24294(14) 0.26731(8) 0.0344(5) Uani 1 1 d . . . . .
O2 O 0.52053(15) 0.23435(15) 0.32472(8) 0.0397(5) Uani 1 1 d . . . . .
O3 O 1.05636(15) 0.41513(16) 0.63357(8) 0.0409(5) Uani 1 1 d . . . . .
O4 O 0.93983(19) 0.49150(17) 0.66453(9) 0.0505(6) Uani 1 1 d . . . . .
O5 O 0.65022(17) 0.4678(2) -0.11880(10) 0.0596(8) Uani 1 1 d . . . . .
O1W O 0.500000 0.08892(18) 0.250000 0.0303(6) Uani 1 2 d S T P . .
H1WA H 0.474360 0.051772 0.230030 0.045 Uiso 0.5 1 d R U P . .
H1WB H 0.529670 0.064002 0.275000 0.045 Uiso 0.5 1 d R U P . .
O2W O 1.0041(6) 0.3377(4) 0.3170(4) 0.253(5) Uani 1 1 d . . . . .
H2WA H 1.058360 0.333639 0.305754 0.379 Uiso 1 1 d R U . . .
H2WB H 0.968100 0.347119 0.290684 0.379 Uiso 1 1 d 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
C1 O1 1.250(3) . ?
C1 O2 1.255(4) . ?
C1 C2 1.520(4) . ?
C2 C3 1.386(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.374(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(5) . ?
C5 C8 1.491(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 N1 1.365(5) . ?
C8 C9 1.376(5) . ?
C9 C10 1.388(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 C13 1.508(4) . ?
C12 N1 1.384(4) . ?
C12 H12 0.9300 . ?
C13 O3 1.255(4) . ?
C13 O4 1.256(4) . ?
C14 N2 1.312(4) . ?
C14 N3 1.343(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(5) . ?
C15 N2 1.362(4) . ?
C15 H15 0.9300 . ?
C16 N3 1.382(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(5) . ?
C17 C22 1.385(5) . ?
C17 N3 1.427(4) . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 O5 1.378(4) . ?
C21 C22 1.386(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.353(6) . ?
C23 C24 1.368(6) . ?
C23 O5 1.400(4) . ?
C24 C25 1.388(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(5) . ?
C26 N4 1.435(4) . ?
C27 C28 1.396(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 N5 1.310(4) . ?
C29 N4 1.349(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.358(5) . ?
C30 N5 1.372(4) . ?
C30 H30 0.9300 . ?
C31 N4 1.370(4) . ?
C31 H31 0.9300 . ?
Co1 O2 2.092(2) 2_655 ?
Co1 N5 2.092(3) 8_556 ?
Co1 N2 2.104(3) . ?
Co1 O1 2.121(2) . ?
Co1 O1W 2.1558(16) . ?
Co1 O3 2.182(2) 8_455 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8501 2_655 ?
O1W H1WB 0.8501 2_655 ?
O2W H2WA 0.8500 . ?
O2W H2WB 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 O2 126.4(2) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 115.8(2) . . ?
C3 C2 C7 117.7(3) . . ?
C3 C2 C1 122.4(3) . . ?
C7 C2 C1 119.9(3) . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C8 119.7(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 121.1(3) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
N1 C8 C9 119.3(3) . . ?
N1 C8 C5 120.9(3) . . ?
C9 C8 C5 119.8(3) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 118.1(3) . . ?
C10 C11 C13 119.6(3) . . ?
C12 C11 C13 122.0(3) . . ?
N1 C12 C11 121.5(4) . . ?
N1 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
O3 C13 O4 125.3(3) . . ?
O3 C13 C11 117.5(3) . . ?
O4 C13 C11 117.2(3) . . ?
N2 C14 N3 112.3(3) . . ?
N2 C14 H14 123.8 . . ?
N3 C14 H14 123.8 . . ?
C16 C15 N2 110.7(3) . . ?
C16 C15 H15 124.6 . . ?
N2 C15 H15 124.6 . . ?
C15 C16 N3 105.7(3) . . ?
C15 C16 H16 127.2 . . ?
N3 C16 H16 127.2 . . ?
C18 C17 C22 120.2(3) . . ?
C18 C17 N3 119.3(3) . . ?
C22 C17 N3 120.5(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 O5 116.1(3) . . ?
C21 C20 C19 120.9(3) . . ?
O5 C20 C19 122.9(3) . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C17 C22 C21 120.1(3) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C28 C23 C24 121.1(3) . . ?
C28 C23 O5 118.3(3) . . ?
C24 C23 O5 120.4(4) . . ?
C23 C24 C25 119.0(4) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 N4 119.5(3) . . ?
C25 C26 N4 120.2(3) . . ?
C26 C27 C28 119.2(4) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C23 C28 C27 120.3(3) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
N5 C29 N4 112.0(3) . . ?
N5 C29 H29 124.0 . . ?
N4 C29 H29 124.0 . . ?
C31 C30 N5 109.7(3) . . ?
C31 C30 H30 125.1 . . ?
N5 C30 H30 125.1 . . ?
C30 C31 N4 106.2(3) . . ?
C30 C31 H31 126.9 . . ?
N4 C31 H31 126.9 . . ?
O2 Co1 N5 173.21(10) 2_655 8_556 ?
O2 Co1 N2 87.74(10) 2_655 . ?
N5 Co1 N2 96.10(11) 8_556 . ?
O2 Co1 O1 100.16(9) 2_655 . ?
N5 Co1 O1 85.68(9) 8_556 . ?
N2 Co1 O1 86.65(9) . . ?
O2 Co1 O1W 88.08(8) 2_655 . ?
N5 Co1 O1W 87.94(9) 8_556 . ?
N2 Co1 O1W 175.66(8) . . ?
O1 Co1 O1W 95.24(7) . . ?
O2 Co1 O3 81.92(9) 2_655 8_455 ?
N5 Co1 O3 92.47(9) 8_556 8_455 ?
N2 Co1 O3 89.88(10) . 8_455 ?
O1 Co1 O3 175.86(9) . 8_455 ?
O1W Co1 O3 88.38(8) . 8_455 ?
C8 N1 C12 120.1(3) . . ?
C14 N2 C15 105.0(3) . . ?
C14 N2 Co1 121.4(2) . . ?
C15 N2 Co1 133.3(2) . . ?
C14 N3 C16 106.2(3) . . ?
C14 N3 C17 125.0(3) . . ?
C16 N3 C17 128.8(3) . . ?
C29 N4 C31 106.6(3) . . ?
C29 N4 C26 125.9(3) . . ?
C31 N4 C26 127.4(3) . . ?
C29 N5 C30 105.4(3) . . ?
C29 N5 Co1 125.8(2) . 8_455 ?
C30 N5 Co1 128.6(2) . 8_455 ?
C1 O1 Co1 127.70(19) . . ?
C1 O2 Co1 140.54(19) . 2_655 ?
C13 O3 Co1 121.1(2) . 8_556 ?
C20 O5 C23 117.9(3) . . ?
Co1 O1W Co1 113.60(13) 2_655 . ?
Co1 O1W H1WA 114.7 2_655 . ?
Co1 O1W H1WA 109.3 . . ?
Co1 O1W H1WB 99.8 2_655 . ?
Co1 O1W H1WB 109.4 . . ?
H1WA O1W H1WB 109.5 . . ?
Co1 O1W H1WA 109.34(4) 2_655 2_655 ?
Co1 O1W H1WA 114.71(4) . 2_655 ?
H1WA O1W H1WA 93.6 . 2_655 ?
H1WB O1W H1WA 16.0 . 2_655 ?
Co1 O1W H1WB 109.40(2) 2_655 2_655 ?
Co1 O1W H1WB 99.81(3) . 2_655 ?
H1WA O1W H1WB 16.0 . 2_655 ?
H1WB O1W H1WB 125.4 . 2_655 ?
H1WA O1W H1WB 109.5 2_655 2_655 ?
H2WA O2W H2WB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 4.3(4) . . . . ?
O2 C1 C2 C3 -174.7(3) . . . . ?
O1 C1 C2 C7 -177.2(3) . . . . ?
O2 C1 C2 C7 3.8(4) . . . . ?
C7 C2 C3 C4 -1.8(5) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 3.1(5) . . . . ?
C3 C4 C5 C8 -179.4(3) . . . . ?
C4 C5 C6 C7 -2.5(5) . . . . ?
C8 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C3 C2 C7 C6 2.4(5) . . . . ?
C1 C2 C7 C6 -176.1(3) . . . . ?
C4 C5 C8 N1 -23.8(5) . . . . ?
C6 C5 C8 N1 153.7(3) . . . . ?
C4 C5 C8 C9 159.2(3) . . . . ?
C6 C5 C8 C9 -23.3(5) . . . . ?
N1 C8 C9 C10 -2.6(6) . . . . ?
C5 C8 C9 C10 174.6(3) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 3.1(5) . . . . ?
C9 C10 C11 C13 -171.5(3) . . . . ?
C10 C11 C12 N1 -2.6(5) . . . . ?
C13 C11 C12 N1 171.8(3) . . . . ?
C10 C11 C13 O3 157.0(3) . . . . ?
C12 C11 C13 O3 -17.3(5) . . . . ?
C10 C11 C13 O4 -20.2(5) . . . . ?
C12 C11 C13 O4 165.4(3) . . . . ?
N2 C15 C16 N3 0.5(5) . . . . ?
C22 C17 C18 C19 1.8(6) . . . . ?
N3 C17 C18 C19 -177.1(4) . . . . ?
C17 C18 C19 C20 -1.2(7) . . . . ?
C18 C19 C20 C21 -1.2(6) . . . . ?
C18 C19 C20 O5 -177.7(4) . . . . ?
O5 C20 C21 C22 179.6(3) . . . . ?
C19 C20 C21 C22 2.8(6) . . . . ?
C18 C17 C22 C21 -0.1(6) . . . . ?
N3 C17 C22 C21 178.8(3) . . . . ?
C20 C21 C22 C17 -2.2(5) . . . . ?
C28 C23 C24 C25 -0.1(7) . . . . ?
O5 C23 C24 C25 -174.7(4) . . . . ?
C23 C24 C25 C26 -0.4(8) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C24 C25 C26 N4 178.2(4) . . . . ?
C25 C26 C27 C28 1.0(6) . . . . ?
N4 C26 C27 C28 -177.3(3) . . . . ?
C24 C23 C28 C27 1.0(6) . . . . ?
O5 C23 C28 C27 175.7(4) . . . . ?
C26 C27 C28 C23 -1.5(6) . . . . ?
N5 C30 C31 N4 0.0(4) . . . . ?
C9 C8 N1 C12 3.1(5) . . . . ?
C5 C8 N1 C12 -174.0(3) . . . . ?
C11 C12 N1 C8 -0.5(6) . . . . ?
N3 C14 N2 C15 -0.1(4) . . . . ?
N3 C14 N2 Co1 174.3(2) . . . . ?
C16 C15 N2 C14 -0.2(5) . . . . ?
C16 C15 N2 Co1 -173.7(3) . . . . ?
N2 C14 N3 C16 0.4(4) . . . . ?
N2 C14 N3 C17 -179.2(3) . . . . ?
C15 C16 N3 C14 -0.5(4) . . . . ?
C15 C16 N3 C17 179.1(4) . . . . ?
C18 C17 N3 C14 39.1(5) . . . . ?
C22 C17 N3 C14 -139.9(4) . . . . ?
C18 C17 N3 C16 -140.4(4) . . . . ?
C22 C17 N3 C16 40.6(6) . . . . ?
N5 C29 N4 C31 -0.1(4) . . . . ?
N5 C29 N4 C26 -176.9(3) . . . . ?
C30 C31 N4 C29 0.1(4) . . . . ?
C30 C31 N4 C26 176.8(3) . . . . ?
C27 C26 N4 C29 -166.8(3) . . . . ?
C25 C26 N4 C29 15.0(5) . . . . ?
C27 C26 N4 C31 17.1(5) . . . . ?
C25 C26 N4 C31 -161.1(4) . . . . ?
N4 C29 N5 C30 0.1(4) . . . . ?
N4 C29 N5 Co1 -176.5(2) . . . 8_455 ?
C31 C30 N5 C29 0.0(4) . . . . ?
C31 C30 N5 Co1 176.4(3) . . . 8_455 ?
O2 C1 O1 Co1 -25.0(4) . . . . ?
C2 C1 O1 Co1 156.10(18) . . . . ?
O1 C1 O2 Co1 23.1(5) . . . 2_655 ?
C2 C1 O2 Co1 -158.0(2) . . . 2_655 ?
O4 C13 O3 Co1 51.1(4) . . . 8_556 ?
C11 C13 O3 Co1 -125.9(2) . . . 8_556 ?
C21 C20 O5 C23 157.5(4) . . . . ?
C19 C20 O5 C23 -25.8(6) . . . . ?
C28 C23 O5 C20 117.8(4) . . . . ?
C24 C23 O5 C20 -67.5(5) . . . . ?

_refine_diff_density_max         1.478
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.073

