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

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

data_100511b
_database_code_depnum_ccdc_archive 'CCDC 2350976'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 Co N6 O8'
_chemical_formula_weight         643.47

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.6623(10)
_cell_length_b                   8.7700(5)
_cell_length_c                   20.8453(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.8430(10)
_cell_angle_gamma                90.00
_cell_volume                     2821.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5684
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      25.95

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8663
_exptl_absorpt_correction_T_max  0.8887
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13997
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4979
_reflns_number_gt                3816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0448P)²+1.7647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4979
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1028
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23889(2) -0.23987(4) 0.007574(18) 0.04918(13) Uani 1 1 d . . .
N1 N 0.35008(13) -0.1303(2) 0.04628(10) 0.0433(5) Uani 1 1 d . . .
N2 N 0.43635(13) 0.0430(2) 0.10182(10) 0.0437(5) Uani 1 1 d . . .
N3 N 0.08025(14) 0.0608(3) 0.09058(11) 0.0524(6) Uani 1 1 d . . .
N4 N 0.15738(14) -0.0731(2) 0.03011(11) 0.0517(5) Uani 1 1 d . . .
N5 N 0.2022(2) -0.2967(3) -0.11787(13) 0.0675(7) Uani 1 1 d . . .
N6 N 0.24509(15) -0.5090(3) 0.05652(13) 0.0578(6) Uani 1 1 d . . .
O1 O 0.35301(12) 0.1069(3) 0.22132(9) 0.0672(6) Uani 1 1 d . . .
O2 O 0.20939(12) 0.0756(2) 0.21530(10) 0.0632(5) Uani 1 1 d . . .
O3 O 0.15002(17) -0.3123(3) -0.07878(12) 0.0927(8) Uani 1 1 d . . .
O4 O 0.27082(19) -0.2388(3) -0.09450(14) 0.1062(10) Uani 1 1 d . . .
O5 O 0.18071(18) -0.3330(4) -0.17438(12) 0.1019(9) Uani 1 1 d . . .
O6 O 0.19862(14) -0.4004(2) 0.07117(10) 0.0684(6) Uani 1 1 d . . .
O7 O 0.29046(13) -0.4754(2) 0.01417(12) 0.0687(6) Uani 1 1 d . . .
O8 O 0.24679(16) -0.6336(3) 0.08172(13) 0.0875(7) Uani 1 1 d . . .
C1 C 0.49070(16) -0.0621(3) 0.07946(11) 0.0423(6) Uani 1 1 d . . .
C2 C 0.43594(15) -0.1684(3) 0.04373(12) 0.0414(6) Uani 1 1 d . . .
C3 C 0.46982(17) -0.2870(3) 0.01187(13) 0.0486(6) Uani 1 1 d . . .
H3 H 0.4340 -0.3576 -0.0129 0.058 Uiso 1 1 calc R . .
C4 C 0.55897(18) -0.2958(3) 0.01850(15) 0.0563(7) Uani 1 1 d . . .
H4 H 0.5836 -0.3746 -0.0020 0.068 Uiso 1 1 calc R . .
C5 C 0.61294(18) -0.1899(4) 0.05510(15) 0.0590(7) Uani 1 1 d . . .
H5 H 0.6727 -0.2003 0.0587 0.071 Uiso 1 1 calc R . .
C6 C 0.58015(17) -0.0703(3) 0.08598(13) 0.0529(7) Uani 1 1 d . . .
H6 H 0.6161 0.0013 0.1100 0.063 Uiso 1 1 calc R . .
C7 C 0.35479(16) -0.0030(3) 0.08086(12) 0.0443(6) Uani 1 1 d . . .
H7 H 0.3064 0.0492 0.0897 0.053 Uiso 1 1 calc R . .
C8 C 0.46314(18) 0.1805(3) 0.14007(12) 0.0499(6) Uani 1 1 d . . .
H8A H 0.4141 0.2493 0.1373 0.060 Uiso 1 1 calc R . .
H8B H 0.5082 0.2321 0.1217 0.060 Uiso 1 1 calc R . .
C9 C 0.49639(17) 0.1446(3) 0.21023(12) 0.0476(6) Uani 1 1 d . . .
C10 C 0.43830(18) 0.1031(3) 0.25077(13) 0.0509(6) Uani 1 1 d . . .
C11 C 0.4673(2) 0.0645(3) 0.31527(13) 0.0587(7) Uani 1 1 d . . .
H11 H 0.4282 0.0360 0.3420 0.070 Uiso 1 1 calc R . .
C12 C 0.5551(2) 0.0691(3) 0.33932(14) 0.0616(8) Uani 1 1 d . . .
H12 H 0.5749 0.0430 0.3825 0.074 Uiso 1 1 calc R . .
C13 C 0.6131(2) 0.1112(4) 0.30069(15) 0.0672(8) Uani 1 1 d . . .
H13 H 0.6720 0.1146 0.3175 0.081 Uiso 1 1 calc R . .
C14 C 0.58354(19) 0.1489(3) 0.23617(15) 0.0630(8) Uani 1 1 d . . .
H14 H 0.6232 0.1775 0.2099 0.076 Uiso 1 1 calc R . .
C15 C 0.28915(19) 0.0458(4) 0.25465(16) 0.0697(9) Uani 1 1 d . . .
H15A H 0.2975 -0.0630 0.2611 0.084 Uiso 1 1 calc R . .
H15B H 0.2921 0.0942 0.2968 0.084 Uiso 1 1 calc R . .
C16 C 0.17385(18) 0.2194(3) 0.21861(13) 0.0551(7) Uani 1 1 d . . .
C17 C 0.08943(18) 0.2355(3) 0.18538(14) 0.0547(7) Uani 1 1 d . . .
C18 C 0.0492(2) 0.3748(4) 0.18889(16) 0.0676(8) Uani 1 1 d . . .
H18 H -0.0078 0.3873 0.1679 0.081 Uiso 1 1 calc R . .
C19 C 0.0916(3) 0.4958(4) 0.22287(17) 0.0783(10) Uani 1 1 d . . .
H19 H 0.0635 0.5888 0.2246 0.094 Uiso 1 1 calc R . .
C20 C 0.1754(2) 0.4779(4) 0.25399(17) 0.0774(10) Uani 1 1 d . . .
H20 H 0.2041 0.5593 0.2768 0.093 Uiso 1 1 calc R . .
C21 C 0.2174(2) 0.3409(4) 0.25190(15) 0.0678(9) Uani 1 1 d . . .
H21 H 0.2746 0.3298 0.2726 0.081 Uiso 1 1 calc R . .
C22 C 0.04294(18) 0.1044(4) 0.14800(14) 0.0604(8) Uani 1 1 d . . .
H22A H 0.0447 0.0170 0.1767 0.073 Uiso 1 1 calc R . .
H22B H -0.0174 0.1320 0.1341 0.073 Uiso 1 1 calc R . .
C23 C 0.07735(16) 0.1413(3) 0.03321(14) 0.0497(7) Uani 1 1 d . . .
C24 C 0.12639(16) 0.0573(3) -0.00437(14) 0.0482(6) Uani 1 1 d . . .
C25 C 0.13712(18) 0.1067(3) -0.06552(15) 0.0596(7) Uani 1 1 d . . .
H25 H 0.1703 0.0518 -0.0905 0.072 Uiso 1 1 calc R . .
C26 C 0.0965(2) 0.2408(4) -0.08785(18) 0.0746(9) Uani 1 1 d . . .
H26 H 0.1028 0.2776 -0.1286 0.090 Uiso 1 1 calc R . .
C27 C 0.0466(2) 0.3219(4) -0.05072(19) 0.0798(10) Uani 1 1 d . . .
H27 H 0.0197 0.4112 -0.0677 0.096 Uiso 1 1 calc R . .
C28 C 0.0355(2) 0.2750(3) 0.01017(17) 0.0664(8) Uani 1 1 d . . .
H28 H 0.0017 0.3298 0.0347 0.080 Uiso 1 1 calc R . .
C29 C 0.12797(18) -0.0644(3) 0.08547(15) 0.0564(7) Uani 1 1 d . . .
H29 H 0.1392 -0.1379 0.1180 0.068 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 N1 2.032(2) . ?
Co1 N4 2.048(2) . ?
Co1 O6 2.103(2) . ?
Co1 O3 2.174(3) . ?
Co1 O7 2.214(2) . ?
Co1 O4 2.267(3) . ?
N1 C7 1.324(3) . ?
N1 C2 1.395(3) . ?
N2 C7 1.340(3) . ?
N2 C1 1.388(3) . ?
N2 C8 1.467(3) . ?
N3 C29 1.343(3) . ?
N3 C23 1.383(3) . ?
N3 C22 1.469(3) . ?
N4 C29 1.316(4) . ?
N4 C24 1.393(3) . ?
N5 O5 1.211(3) . ?
N5 O4 1.213(3) . ?
N5 O3 1.256(3) . ?
N6 O8 1.211(3) . ?
N6 O7 1.259(3) . ?
N6 O6 1.267(3) . ?
O1 C10 1.372(3) . ?
O1 C15 1.417(3) . ?
O2 C16 1.385(3) . ?
O2 C15 1.397(3) . ?
C1 C6 1.386(3) . ?
C1 C2 1.393(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.382(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.499(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.380(4) . ?
C9 C10 1.392(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.386(4) . ?
C16 C17 1.391(4) . ?
C17 C18 1.383(4) . ?
C17 C22 1.505(4) . ?
C18 C19 1.382(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.370(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C28 1.388(4) . ?
C23 C24 1.398(4) . ?
C24 C25 1.384(4) . ?
C25 C26 1.380(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.373(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
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
N1 Co1 N4 95.55(8) . . ?
N1 Co1 O6 113.30(9) . . ?
N4 Co1 O6 93.88(9) . . ?
N1 Co1 O3 148.35(10) . . ?
N4 Co1 O3 93.59(9) . . ?
O6 Co1 O3 96.19(10) . . ?
N1 Co1 O7 97.93(8) . . ?
N4 Co1 O7 152.53(9) . . ?
O6 Co1 O7 58.78(8) . . ?
O3 Co1 O7 87.36(9) . . ?
N1 Co1 O4 93.39(9) . . ?
N4 Co1 O4 117.29(10) . . ?
O6 Co1 O4 137.07(9) . . ?
O3 Co1 O4 55.72(10) . . ?
O7 Co1 O4 85.72(10) . . ?
C7 N1 C2 105.0(2) . . ?
C7 N1 Co1 125.40(17) . . ?
C2 N1 Co1 129.63(16) . . ?
C7 N2 C1 107.2(2) . . ?
C7 N2 C8 126.4(2) . . ?
C1 N2 C8 126.4(2) . . ?
C29 N3 C23 106.6(2) . . ?
C29 N3 C22 125.6(3) . . ?
C23 N3 C22 127.8(2) . . ?
C29 N4 C24 105.2(2) . . ?
C29 N4 Co1 124.6(2) . . ?
C24 N4 Co1 130.07(19) . . ?
O5 N5 O4 125.5(3) . . ?
O5 N5 O3 119.9(3) . . ?
O4 N5 O3 114.5(3) . . ?
O8 N6 O7 122.8(3) . . ?
O8 N6 O6 123.0(3) . . ?
O7 N6 O6 114.2(2) . . ?
C10 O1 C15 119.1(2) . . ?
C16 O2 C15 117.9(2) . . ?
N5 O3 Co1 96.3(2) . . ?
N5 O4 Co1 93.0(2) . . ?
N6 O6 Co1 96.01(17) . . ?
N6 O7 Co1 91.04(15) . . ?
C6 C1 N2 132.0(2) . . ?
C6 C1 C2 122.5(2) . . ?
N2 C1 C2 105.5(2) . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 N1 130.4(2) . . ?
C1 C2 N1 109.2(2) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.7(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 116.5(3) . . ?
C5 C6 H6 121.8 . . ?
C1 C6 H6 121.8 . . ?
N1 C7 N2 113.1(2) . . ?
N1 C7 H7 123.4 . . ?
N2 C7 H7 123.4 . . ?
N2 C8 C9 112.2(2) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C14 C9 C10 118.3(3) . . ?
C14 C9 C8 122.1(3) . . ?
C10 C9 C8 119.5(2) . . ?
O1 C10 C11 124.9(3) . . ?
O1 C10 C9 114.2(2) . . ?
C11 C10 C9 120.9(3) . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 121.2(3) . . ?
C9 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
O2 C15 O1 106.1(2) . . ?
O2 C15 H15A 110.5 . . ?
O1 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
O1 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O2 C16 C21 123.9(3) . . ?
O2 C16 C17 115.1(3) . . ?
C21 C16 C17 121.1(3) . . ?
C18 C17 C16 117.8(3) . . ?
C18 C17 C22 121.2(3) . . ?
C16 C17 C22 121.0(3) . . ?
C19 C18 C17 121.5(3) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.7(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
N3 C22 C17 113.3(2) . . ?
N3 C22 H22A 108.9 . . ?
C17 C22 H22A 108.9 . . ?
N3 C22 H22B 108.9 . . ?
C17 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
N3 C23 C28 132.4(3) . . ?
N3 C23 C24 106.0(2) . . ?
C28 C23 C24 121.6(3) . . ?
C25 C24 N4 130.2(3) . . ?
C25 C24 C23 121.1(3) . . ?
N4 C24 C23 108.7(2) . . ?
C26 C25 C24 117.1(3) . . ?
C26 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 122.3(3) . . ?
C28 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
C27 C28 C23 116.5(3) . . ?
C27 C28 H28 121.8 . . ?
C23 C28 H28 121.8 . . ?
N4 C29 N3 113.6(3) . . ?
N4 C29 H29 123.2 . . ?
N3 C29 H29 123.2 . . ?

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
N4 Co1 N1 C7 7.6(2) . . . . ?
O6 Co1 N1 C7 -89.0(2) . . . . ?
O3 Co1 N1 C7 113.7(2) . . . . ?
O7 Co1 N1 C7 -148.3(2) . . . . ?
O4 Co1 N1 C7 125.5(2) . . . . ?
N4 Co1 N1 C2 -172.8(2) . . . . ?
O6 Co1 N1 C2 90.5(2) . . . . ?
O3 Co1 N1 C2 -66.7(3) . . . . ?
O7 Co1 N1 C2 31.2(2) . . . . ?
O4 Co1 N1 C2 -55.0(2) . . . . ?
N1 Co1 N4 C29 -88.2(2) . . . . ?
O6 Co1 N4 C29 25.7(2) . . . . ?
O3 Co1 N4 C29 122.1(2) . . . . ?
O7 Co1 N4 C29 31.0(3) . . . . ?
O4 Co1 N4 C29 175.1(2) . . . . ?
N1 Co1 N4 C24 86.5(2) . . . . ?
O6 Co1 N4 C24 -159.6(2) . . . . ?
O3 Co1 N4 C24 -63.1(2) . . . . ?
O7 Co1 N4 C24 -154.3(2) . . . . ?
O4 Co1 N4 C24 -10.2(2) . . . . ?
O5 N5 O3 Co1 176.3(3) . . . . ?
O4 N5 O3 Co1 -6.5(3) . . . . ?
N1 Co1 O3 N5 18.0(3) . . . . ?
N4 Co1 O3 N5 124.7(2) . . . . ?
O6 Co1 O3 N5 -141.02(19) . . . . ?
O7 Co1 O3 N5 -82.8(2) . . . . ?
O4 Co1 O3 N5 3.80(18) . . . . ?
O5 N5 O4 Co1 -176.8(3) . . . . ?
O3 N5 O4 Co1 6.2(3) . . . . ?
N1 Co1 O4 N5 -176.5(2) . . . . ?
N4 Co1 O4 N5 -78.5(2) . . . . ?
O6 Co1 O4 N5 53.3(3) . . . . ?
O3 Co1 O4 N5 -3.92(19) . . . . ?
O7 Co1 O4 N5 85.8(2) . . . . ?
O8 N6 O6 Co1 178.9(2) . . . . ?
O7 N6 O6 Co1 -0.1(2) . . . . ?
N1 Co1 O6 N6 -85.04(16) . . . . ?
N4 Co1 O6 N6 177.22(16) . . . . ?
O3 Co1 O6 N6 83.18(16) . . . . ?
O7 Co1 O6 N6 0.06(14) . . . . ?
O4 Co1 O6 N6 38.8(2) . . . . ?
O8 N6 O7 Co1 -178.9(2) . . . . ?
O6 N6 O7 Co1 0.1(2) . . . . ?
N1 Co1 O7 N6 112.43(16) . . . . ?
N4 Co1 O7 N6 -6.2(3) . . . . ?
O6 Co1 O7 N6 -0.06(14) . . . . ?
O3 Co1 O7 N6 -98.92(17) . . . . ?
O4 Co1 O7 N6 -154.73(17) . . . . ?
C7 N2 C1 C6 179.2(3) . . . . ?
C8 N2 C1 C6 0.4(4) . . . . ?
C7 N2 C1 C2 1.1(3) . . . . ?
C8 N2 C1 C2 -177.7(2) . . . . ?
C6 C1 C2 C3 -1.1(4) . . . . ?
N2 C1 C2 C3 177.2(2) . . . . ?
C6 C1 C2 N1 179.9(2) . . . . ?
N2 C1 C2 N1 -1.8(3) . . . . ?
C7 N1 C2 C3 -177.1(3) . . . . ?
Co1 N1 C2 C3 3.3(4) . . . . ?
C7 N1 C2 C1 1.8(3) . . . . ?
Co1 N1 C2 C1 -177.82(16) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
N1 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
N2 C1 C6 C5 -177.9(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 N1 C7 N2 -1.1(3) . . . . ?
Co1 N1 C7 N2 178.52(16) . . . . ?
C1 N2 C7 N1 0.0(3) . . . . ?
C8 N2 C7 N1 178.8(2) . . . . ?
C7 N2 C8 C9 104.3(3) . . . . ?
C1 N2 C8 C9 -77.1(3) . . . . ?
N2 C8 C9 C14 105.3(3) . . . . ?
N2 C8 C9 C10 -73.6(3) . . . . ?
C15 O1 C10 C11 -10.2(4) . . . . ?
C15 O1 C10 C9 170.8(3) . . . . ?
C14 C9 C10 O1 178.0(2) . . . . ?
C8 C9 C10 O1 -3.1(4) . . . . ?
C14 C9 C10 C11 -1.0(4) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
O1 C10 C11 C12 -178.3(3) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -0.5(5) . . . . ?
C10 C9 C14 C13 0.7(4) . . . . ?
C8 C9 C14 C13 -178.2(3) . . . . ?
C12 C13 C14 C9 0.0(5) . . . . ?
C16 O2 C15 O1 -81.5(3) . . . . ?
C10 O1 C15 O2 175.8(2) . . . . ?
C15 O2 C16 C21 8.8(4) . . . . ?
C15 O2 C16 C17 -171.5(2) . . . . ?
O2 C16 C17 C18 177.6(3) . . . . ?
C21 C16 C17 C18 -2.6(4) . . . . ?
O2 C16 C17 C22 -1.2(4) . . . . ?
C21 C16 C17 C22 178.6(3) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C22 C17 C18 C19 -179.7(3) . . . . ?
C17 C18 C19 C20 -0.2(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
O2 C16 C21 C20 -177.9(3) . . . . ?
C17 C16 C21 C20 2.3(5) . . . . ?
C29 N3 C22 C17 106.2(3) . . . . ?
C23 N3 C22 C17 -70.4(3) . . . . ?
C18 C17 C22 N3 113.8(3) . . . . ?
C16 C17 C22 N3 -67.5(4) . . . . ?
C29 N3 C23 C28 177.3(3) . . . . ?
C22 N3 C23 C28 -5.5(5) . . . . ?
C29 N3 C23 C24 -0.7(3) . . . . ?
C22 N3 C23 C24 176.5(2) . . . . ?
C29 N4 C24 C25 -179.8(3) . . . . ?
Co1 N4 C24 C25 4.7(4) . . . . ?
C29 N4 C24 C23 -0.4(3) . . . . ?
Co1 N4 C24 C23 -175.86(17) . . . . ?
N3 C23 C24 C25 -179.8(2) . . . . ?
C28 C23 C24 C25 1.9(4) . . . . ?
N3 C23 C24 N4 0.7(3) . . . . ?
C28 C23 C24 N4 -177.6(2) . . . . ?
N4 C24 C25 C26 178.6(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 C28 0.7(6) . . . . ?
C26 C27 C28 C23 0.3(5) . . . . ?
N3 C23 C28 C27 -179.3(3) . . . . ?
C24 C23 C28 C27 -1.5(4) . . . . ?
C24 N4 C29 N3 -0.1(3) . . . . ?
Co1 N4 C29 N3 175.72(17) . . . . ?
C23 N3 C29 N4 0.5(3) . . . . ?
C22 N3 C29 N4 -176.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_n110530a
_database_code_depnum_ccdc_archive 'CCDC 2350979'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.2-beta
(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 H24 Cu N4 O6 S, C3 H7 N O'
_chemical_formula_sum            'C32 H31 Cu N5 O7 S'
_chemical_formula_weight         693.22
_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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.546(8)
_cell_length_b                   12.516(9)
_cell_length_c                   12.968(9)
_cell_angle_alpha                68.893(12)
_cell_angle_beta                 79.659(13)
_cell_angle_gamma                72.373(11)
_cell_volume                     1517.1(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    482
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.883
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1023 before and 0.0505 after correction. The Ratio of minimum to maximum transmission is 0.6385. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1223
_diffrn_reflns_av_unetI/netI     0.2760
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7651
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.031
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                2484
_reflns_number_total             5292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5292
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.0969
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0843P)²+9.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2647
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N5-C31 = N5-C32
 1.48 with sigma of 0.001
 N5-C30
 1.33 with sigma of 0.001
 C30-O7
 1.23 with sigma of 0.01
 C30-C31 = C30-C32
 2.42 with sigma of 0.01
 N5-O7
 2.28 with sigma of 0.01
 N5'-C31' = N5'-C32'
 1.48 with sigma of 0.001
 N5'-C30'
 1.33 with sigma of 0.001
 C30'-O7'
 1.23 with sigma of 0.01
 C30'-C31' = C30'-C32'
 2.42 with sigma of 0.01
 N5'-O7'
 2.28 with sigma of 0.01
3. Restrained planarity
 N5, O7, C30, C31, C32
 with sigma of 0.001
 N5', O7', C30', C31', C32'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C30) \\sim Ueq, Uanis(C30') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O7) = Uanis(O7')
Uanis(N5) = Uanis(N5')
Uanis(C30) = Uanis(C30')
Uanis(C31) = Uanis(C31')
Uanis(C32) = Uanis(C32')
5. Others
 Sof(O7')=Sof(N5')=Sof(C30')=Sof(H30')=Sof(C31')=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32')=Sof(H32D)=Sof(H32E)=Sof(H32F)=1-FVAR(1)
 Sof(O7)=Sof(N5)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C15(H15A,H15B), C8(H8A,H8B)
6.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C6(H6), C5(H5), C4(H4), C3(H3), C7(H7), C18(H18), C19(H19),
  C20(H20), C21(H21), C30(H30), C30'(H30')
6.c Fitted hexagon refined as free rotating group:
 C10(C11,C12,C13,C14,C9), C24(C25,C26,C27,C28,C23), C2(C1,C6,C5,C4,C3),
 C18(C19,C20,C21,C16,C17)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C31'(H31D,H31E,H31F), C32'(H32D,
 H32E,H32F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cu1 Cu 0.42715(11) 0.84907(12) 0.06785(13) 0.0286(5) Uani 1 1 d . . . . .
S1 S 0.5356(2) 0.9465(2) 0.1658(3) 0.0278(8) Uani 1 1 d . . . . .
N4 N 0.2418(7) 0.8420(7) 0.0789(8) 0.026(2) Uani 1 1 d . . . . .
O2 O 0.1498(6) 0.5835(6) 0.3624(7) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.5992(6) 0.8725(6) 0.0898(7) 0.034(2) Uani 1 1 d . . . . .
O1 O 0.3362(7) 0.4354(7) 0.3584(7) 0.039(2) Uani 1 1 d . . . . .
O5 O 0.5460(6) 1.0699(6) 0.1085(7) 0.031(2) Uani 1 1 d . . . . .
O3 O 0.3909(6) 0.9436(6) 0.1754(6) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.5941(7) 0.8929(7) 0.2738(7) 0.041(2) Uani 1 1 d . . . . .
N3 N 0.0478(7) 0.8067(7) 0.1687(9) 0.028(2) Uani 1 1 d . . . . .
N1 N 0.5046(7) 0.6788(7) 0.0705(7) 0.025(2) Uani 1 1 d . . . . .
C10 C 0.4580(5) 0.3598(6) 0.3970(6) 0.026(3) Uani 1 1 d . . . . .
C11 C 0.4878(6) 0.3219(6) 0.5067(6) 0.037(3) Uani 1 1 d G . . . .
H11 H 0.423321 0.347158 0.560231 0.044 Uiso 1 1 calc R . . . .
C12 C 0.6120(7) 0.2471(6) 0.5381(5) 0.034(3) Uani 1 1 d G . . . .
H12 H 0.632389 0.221188 0.613068 0.040 Uiso 1 1 calc R . . . .
C13 C 0.7064(5) 0.2102(6) 0.4598(7) 0.039(3) Uani 1 1 d G . . . .
H13 H 0.791242 0.159013 0.481228 0.047 Uiso 1 1 calc R . . . .
C14 C 0.6765(6) 0.2481(6) 0.3501(6) 0.035(3) Uani 1 1 d G . . . .
H14 H 0.741029 0.222808 0.296550 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5523(6) 0.3229(6) 0.3187(5) 0.025(3) Uani 1 1 d G . . . .
N2 N 0.5418(8) 0.4805(7) 0.1322(8) 0.026(2) Uani 1 1 d . . . . .
C24 C 0.1551(5) 0.8593(6) 0.0010(6) 0.027(3) Uani 1 1 d . . . . .
C25 C 0.1681(5) 0.8990(6) -0.1142(6) 0.030(3) Uani 1 1 d G . . . .
H25 H 0.249547 0.914493 -0.152668 0.036 Uiso 1 1 calc R . . . .
C26 C 0.0618(6) 0.9159(6) -0.1732(5) 0.029(3) Uani 1 1 d G . . . .
H26 H 0.070693 0.942984 -0.251930 0.035 Uiso 1 1 calc R . . . .
C27 C -0.0574(5) 0.8931(6) -0.1169(6) 0.032(3) Uani 1 1 d G . . . .
H27 H -0.130008 0.904714 -0.157182 0.038 Uiso 1 1 calc R . . . .
C28 C -0.0704(5) 0.8535(6) -0.0016(6) 0.034(3) Uani 1 1 d G . . . .
H28 H -0.151856 0.837952 0.036828 0.041 Uiso 1 1 calc R . . . .
C23 C 0.0359(6) 0.8366(6) 0.0573(5) 0.026(3) Uani 1 1 d G . . . .
C29 C 0.1739(10) 0.8132(9) 0.1759(11) 0.033(3) Uani 1 1 d . . . . .
H29 H 0.208378 0.798389 0.243964 0.039 Uiso 1 1 calc R . . . .
C22 C -0.0530(10) 0.7737(9) 0.2613(10) 0.029(3) Uani 1 1 d . . . . .
H22A H -0.141666 0.828385 0.241579 0.034 Uiso 1 1 calc R . . . .
H22B H -0.030594 0.782945 0.328073 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6298(5) 0.6284(5) 0.0265(6) 0.026(3) Uani 1 1 d . . . . .
C1 C 0.6517(5) 0.5059(5) 0.0621(6) 0.021(2) Uani 1 1 d G . . . .
C6 C 0.7674(6) 0.4366(4) 0.0242(6) 0.037(3) Uani 1 1 d G . . . .
H6 H 0.782331 0.352878 0.048550 0.044 Uiso 1 1 calc R . . . .
C5 C 0.8611(5) 0.4898(5) -0.0492(6) 0.029(3) Uani 1 1 d G . . . .
H5 H 0.940154 0.442475 -0.075074 0.035 Uiso 1 1 calc R . . . .
C4 C 0.8392(5) 0.6124(5) -0.0848(6) 0.038(3) Uani 1 1 d G . . . .
H4 H 0.903276 0.648742 -0.134966 0.046 Uiso 1 1 calc R . . . .
C3 C 0.7235(6) 0.6817(4) -0.0469(6) 0.030(3) Uani 1 1 d G . . . .
H3 H 0.708573 0.765412 -0.071234 0.036 Uiso 1 1 calc R . . . .
C7 C 0.4576(9) 0.5867(9) 0.1324(9) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.372884 0.594283 0.173232 0.031 Uiso 1 1 calc R . . . .
C18 C -0.1698(5) 0.6218(5) 0.2635(6) 0.031(3) Uani 1 1 d . . . . .
H18 H -0.240407 0.685514 0.227873 0.038 Uiso 1 1 calc R . . . .
C19 C -0.1764(5) 0.5054(6) 0.2909(6) 0.039(3) Uani 1 1 d G . . . .
H19 H -0.251501 0.489623 0.273927 0.046 Uiso 1 1 calc R . . . .
C20 C -0.0732(6) 0.4121(4) 0.3431(6) 0.033(3) Uani 1 1 d G . . . .
H20 H -0.077698 0.332582 0.361765 0.039 Uiso 1 1 calc R . . . .
C21 C 0.0366(6) 0.4352(5) 0.3679(6) 0.031(3) Uani 1 1 d G . . . .
H21 H 0.107200 0.371430 0.403549 0.037 Uiso 1 1 calc R . . . .
C16 C 0.0432(5) 0.5515(6) 0.3405(6) 0.032(3) Uani 1 1 d G . . . .
C17 C -0.0600(6) 0.6448(4) 0.2884(6) 0.026(3) Uani 1 1 d G . . . .
C15 C 0.2473(10) 0.4955(10) 0.4300(10) 0.034(3) Uani 1 1 d . . . . .
H15A H 0.205827 0.439577 0.491809 0.041 Uiso 1 1 calc R . . . .
H15B H 0.296018 0.531717 0.461165 0.041 Uiso 1 1 calc R . . . .
C8 C 0.5203(10) 0.3608(9) 0.1980(10) 0.036(3) Uani 1 1 d . . . . .
H8A H 0.577729 0.301820 0.163693 0.043 Uiso 1 1 calc R . . . .
H8B H 0.426188 0.362609 0.196268 0.043 Uiso 1 1 calc R . . . .
O7 O 0.9756(10) 0.8972(7) 0.4532(10) 0.043(4) Uani 0.741(11) 1 d D . P A 1
N5 N 0.7711(8) 0.8996(6) 0.5486(7) 0.046(3) Uani 0.741(11) 1 d D . P A 1
C30 C 0.8997(8) 0.8970(6) 0.5372(10) 0.039(4) Uani 0.741(11) 1 d D U P A 1
H30 H 0.936505 0.894807 0.599904 0.047 Uiso 0.741(11) 1 calc R . P A 1
C31 C 0.7057(13) 0.9031(14) 0.4551(10) 0.068(6) Uani 0.741(11) 1 d D . P A 1
H31A H 0.615092 0.955334 0.453836 0.102 Uiso 0.741(11) 1 calc GR . P A 1
H31B H 0.701575 0.822982 0.464395 0.102 Uiso 0.741(11) 1 calc GR . P A 1
H31C H 0.757216 0.933403 0.385247 0.102 Uiso 0.741(11) 1 calc GR . P A 1
C32 C 0.6912(15) 0.8990(11) 0.6549(10) 0.082(8) Uani 0.741(11) 1 d D . P A 1
H32A H 0.615870 0.969847 0.642454 0.123 Uiso 0.741(11) 1 calc GR . P A 1
H32B H 0.747324 0.898694 0.707676 0.123 Uiso 0.741(11) 1 calc GR . P A 1
H32C H 0.657536 0.827928 0.685097 0.123 Uiso 0.741(11) 1 calc GR . P A 1
O7' O 0.944(3) 0.9039(11) 0.434(3) 0.043(4) Uani 0.259(11) 1 d D . P A 2
N5' N 0.7652(16) 0.8991(7) 0.5621(14) 0.046(3) Uani 0.259(11) 1 d D . P A 2
C30' C 0.827(2) 0.9019(7) 0.4626(14) 0.039(4) Uani 0.259(11) 1 d D U P A 2
H30' H 0.776003 0.902420 0.408978 0.047 Uiso 0.259(11) 1 calc R . P A 2
C31' C 0.840(3) 0.8982(19) 0.6486(17) 0.068(6) Uani 0.259(11) 1 d D . P A 2
H31D H 0.904102 0.946376 0.614115 0.102 Uiso 0.259(11) 1 calc GR . P A 2
H31E H 0.888539 0.816510 0.686934 0.102 Uiso 0.259(11) 1 calc GR . P A 2
H31F H 0.777947 0.931006 0.702110 0.102 Uiso 0.259(11) 1 calc GR . P A 2
C32' C 0.6232(16) 0.8970(16) 0.583(3) 0.082(8) Uani 0.259(11) 1 d D . P A 2
H32D H 0.611626 0.832564 0.652027 0.123 Uiso 0.259(11) 1 calc GR . P A 2
H32E H 0.595790 0.884143 0.521446 0.123 Uiso 0.259(11) 1 calc GR . P A 2
H32F H 0.568220 0.972839 0.590971 0.123 Uiso 0.259(11) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S1 2.625(3) . ?
Cu1 N4 1.961(8) . ?
Cu1 O4 2.006(7) . ?
Cu1 O5 2.147(8) 2_675 ?
Cu1 O3 2.053(8) . ?
Cu1 N1 2.028(8) . ?
S1 O4 1.524(8) . ?
S1 O5 1.483(7) . ?
S1 O3 1.519(6) . ?
S1 O6 1.475(8) . ?
N4 C24 1.398(10) . ?
N4 C29 1.315(14) . ?
O2 C16 1.404(8) . ?
O2 C15 1.408(13) . ?
O1 C10 1.396(9) . ?
O1 C15 1.439(12) . ?
N3 C23 1.374(11) . ?
N3 C29 1.379(13) . ?
N3 C22 1.481(12) . ?
N1 C2 1.396(8) . ?
N1 C7 1.325(12) . ?
C10 C11 1.3900 . ?
C10 C9 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C9 1.3900 . ?
C9 C8 1.531(14) . ?
N2 C1 1.381(9) . ?
N2 C7 1.357(12) . ?
N2 C8 1.497(13) . ?
C24 C25 1.3900 . ?
C24 C23 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C23 1.3900 . ?
C29 H29 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C17 1.545(11) . ?
C2 C1 1.3900 . ?
C2 C3 1.3900 . ?
C1 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C18 C17 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C16 1.3900 . ?
C16 C17 1.3900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O7 C30 1.230(9) . ?
N5 C30 1.3297(14) . ?
N5 C31 1.4797(13) . ?
N5 C32 1.4798(13) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O7' C30' 1.230(10) . ?
N5' C30' 1.3299(13) . ?
N5' C31' 1.4799(13) . ?
N5' C32' 1.4800(15) . ?
C30' H30' 0.9500 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?

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
N4 Cu1 S1 130.0(3) . . ?
N4 Cu1 O4 165.1(3) . . ?
N4 Cu1 O5 98.8(3) . 2_675 ?
N4 Cu1 O3 94.7(3) . . ?
N4 Cu1 N1 93.8(3) . . ?
O4 Cu1 S1 35.3(2) . . ?
O4 Cu1 O5 91.7(3) . 2_675 ?
O4 Cu1 O3 70.6(3) . . ?
O4 Cu1 N1 95.5(3) . . ?
O5 Cu1 S1 109.0(2) 2_675 . ?
O3 Cu1 S1 35.28(17) . . ?
O3 Cu1 O5 122.2(3) . 2_675 ?
N1 Cu1 S1 122.0(3) . . ?
N1 Cu1 O5 96.7(3) . 2_675 ?
N1 Cu1 O3 138.1(4) . . ?
O4 S1 Cu1 49.6(3) . . ?
O5 S1 Cu1 119.1(4) . . ?
O5 S1 O4 109.4(4) . . ?
O5 S1 O3 109.3(4) . . ?
O3 S1 Cu1 51.4(3) . . ?
O3 S1 O4 100.9(4) . . ?
O6 S1 Cu1 128.3(3) . . ?
O6 S1 O4 111.5(5) . . ?
O6 S1 O5 112.6(5) . . ?
O6 S1 O3 112.5(4) . . ?
C24 N4 Cu1 133.7(6) . . ?
C29 N4 Cu1 120.9(8) . . ?
C29 N4 C24 105.4(8) . . ?
C16 O2 C15 118.9(7) . . ?
S1 O4 Cu1 95.1(3) . . ?
C10 O1 C15 117.9(8) . . ?
S1 O5 Cu1 125.3(5) . 2_675 ?
S1 O3 Cu1 93.4(3) . . ?
C23 N3 C29 105.3(8) . . ?
C23 N3 C22 127.4(8) . . ?
C29 N3 C22 127.3(11) . . ?
C2 N1 Cu1 128.1(5) . . ?
C7 N1 Cu1 126.5(6) . . ?
C7 N1 C2 104.3(7) . . ?
C11 C10 O1 123.7(6) . . ?
C11 C10 C9 120.0 . . ?
C9 C10 O1 116.3(6) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C9 120.0 . . ?
C9 C14 H14 120.0 . . ?
C10 C9 C8 120.9(6) . . ?
C14 C9 C10 120.0 . . ?
C14 C9 C8 119.1(6) . . ?
C1 N2 C8 127.6(7) . . ?
C7 N2 C1 106.0(7) . . ?
C7 N2 C8 126.4(8) . . ?
C25 C24 N4 131.4(6) . . ?
C25 C24 C23 120.0 . . ?
C23 C24 N4 108.5(6) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C23 120.0 . . ?
C23 C28 H28 120.0 . . ?
N3 C23 C24 107.6(5) . . ?
N3 C23 C28 132.2(5) . . ?
C28 C23 C24 120.0 . . ?
N4 C29 N3 113.2(11) . . ?
N4 C29 H29 123.4 . . ?
N3 C29 H29 123.4 . . ?
N3 C22 H22A 109.2 . . ?
N3 C22 H22B 109.2 . . ?
N3 C22 C17 112.1(7) . . ?
H22A C22 H22B 107.9 . . ?
C17 C22 H22A 109.2 . . ?
C17 C22 H22B 109.2 . . ?
C1 C2 N1 109.5(5) . . ?
C1 C2 C3 120.0 . . ?
C3 C2 N1 130.4(5) . . ?
N2 C1 C2 106.4(5) . . ?
N2 C1 C6 133.6(5) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
N1 C7 N2 113.8(8) . . ?
N1 C7 H7 123.1 . . ?
N2 C7 H7 123.1 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 C20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C21 C16 O2 124.1(5) . . ?
C17 C16 O2 115.9(5) . . ?
C17 C16 C21 120.0 . . ?
C18 C17 C22 120.6(6) . . ?
C16 C17 C22 119.4(6) . . ?
C16 C17 C18 120.0 . . ?
O2 C15 O1 105.4(9) . . ?
O2 C15 H15A 110.7 . . ?
O2 C15 H15B 110.7 . . ?
O1 C15 H15A 110.7 . . ?
O1 C15 H15B 110.7 . . ?
H15A C15 H15B 108.8 . . ?
C9 C8 H8A 109.3 . . ?
C9 C8 H8B 109.3 . . ?
N2 C8 C9 111.7(9) . . ?
N2 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C30 N5 C31 120.5(7) . . ?
C30 N5 C32 120.5(7) . . ?
C32 N5 C31 119.0(9) . . ?
O7 C30 N5 126.2(9) . . ?
O7 C30 H30 116.9 . . ?
N5 C30 H30 116.9 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.5 . . ?
N5 C32 H32B 109.5 . . ?
N5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30' N5' C31' 119.1(8) . . ?
C30' N5' C32' 119.2(8) . . ?
C32' N5' C31' 121.7(11) . . ?
O7' C30' N5' 126.0(13) . . ?
O7' C30' H30' 117.0 . . ?
N5' C30' H30' 117.0 . . ?
N5' C31' H31D 109.5 . . ?
N5' C31' H31E 109.5 . . ?
N5' C31' H31F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N5' C32' H32D 109.5 . . ?
N5' C32' H32E 109.5 . . ?
N5' C32' H32F 109.5 . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 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
Cu1 S1 O5 Cu1 -31.8(5) . . . 2_675 ?
Cu1 N4 C24 C25 -6.9(11) . . . . ?
Cu1 N4 C24 C23 177.0(6) . . . . ?
Cu1 N4 C29 N3 -176.9(6) . . . . ?
Cu1 N1 C2 C1 170.2(6) . . . . ?
Cu1 N1 C2 C3 -13.6(12) . . . . ?
Cu1 N1 C7 N2 -168.9(7) . . . . ?
N4 C24 C25 C26 -175.7(8) . . . . ?
N4 C24 C23 N3 0.6(6) . . . . ?
N4 C24 C23 C28 176.6(6) . . . . ?
O2 C16 C17 C22 -1.6(8) . . . . ?
O2 C16 C17 C18 -179.9(7) . . . . ?
O4 S1 O5 Cu1 22.0(6) . . . 2_675 ?
O4 S1 O3 Cu1 -2.9(4) . . . . ?
O1 C10 C11 C12 -179.6(7) . . . . ?
O1 C10 C9 C14 179.6(7) . . . . ?
O1 C10 C9 C8 -2.0(8) . . . . ?
O5 S1 O4 Cu1 -112.2(4) . . . . ?
O5 S1 O3 Cu1 112.3(4) . . . . ?
O3 S1 O4 Cu1 2.9(5) . . . . ?
O3 S1 O5 Cu1 -87.6(5) . . . 2_675 ?
O6 S1 O4 Cu1 122.6(4) . . . . ?
O6 S1 O5 Cu1 146.6(4) . . . 2_675 ?
O6 S1 O3 Cu1 -121.8(4) . . . . ?
N3 C22 C17 C18 -109.3(8) . . . . ?
N3 C22 C17 C16 72.4(10) . . . . ?
N1 C2 C1 N2 -2.6(7) . . . . ?
N1 C2 C1 C6 176.7(7) . . . . ?
N1 C2 C3 C4 -175.9(9) . . . . ?
C10 O1 C15 O2 167.1(7) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C10 C9 C8 N2 84.0(8) . . . . ?
C11 C10 C9 C14 0.0 . . . . ?
C11 C10 C9 C8 178.3(7) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 C9 0.0 . . . . ?
C13 C14 C9 C10 0.0 . . . . ?
C13 C14 C9 C8 -178.4(7) . . . . ?
C14 C9 C8 N2 -97.7(7) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
N2 C1 C6 C5 179.0(10) . . . . ?
C24 N4 C29 N3 1.7(10) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
C25 C24 C23 N3 -176.0(6) . . . . ?
C25 C24 C23 C28 0.0 . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C23 0.0 . . . . ?
C27 C28 C23 N3 174.9(8) . . . . ?
C27 C28 C23 C24 0.0 . . . . ?
C23 N3 C29 N4 -1.4(11) . . . . ?
C23 N3 C22 C17 77.6(12) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C29 N4 C24 C25 174.7(6) . . . . ?
C29 N4 C24 C23 -1.4(8) . . . . ?
C29 N3 C23 C24 0.4(8) . . . . ?
C29 N3 C23 C28 -174.9(6) . . . . ?
C29 N3 C22 C17 -101.9(11) . . . . ?
C22 N3 C23 C24 -179.2(8) . . . . ?
C22 N3 C23 C28 5.4(13) . . . . ?
C22 N3 C29 N4 178.3(9) . . . . ?
C2 N1 C7 N2 -0.1(13) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C1 N2 C7 N1 -1.4(13) . . . . ?
C1 N2 C8 C9 98.6(11) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C6 C5 C4 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C3 C2 C1 N2 -179.3(7) . . . . ?
C3 C2 C1 C6 0.0 . . . . ?
C7 N1 C2 C1 1.7(9) . . . . ?
C7 N1 C2 C3 177.9(7) . . . . ?
C7 N2 C1 C2 2.4(9) . . . . ?
C7 N2 C1 C6 -176.7(7) . . . . ?
C7 N2 C8 C9 -79.2(13) . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C18 C17 C22 -178.3(7) . . . . ?
C19 C18 C17 C16 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C20 C21 C16 O2 179.9(7) . . . . ?
C20 C21 C16 C17 0.0 . . . . ?
C21 C16 C17 C22 178.4(7) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C16 O2 C15 O1 81.1(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C15 O2 C16 C21 -9.7(11) . . . . ?
C15 O2 C16 C17 170.2(7) . . . . ?
C15 O1 C10 C11 12.6(10) . . . . ?
C15 O1 C10 C9 -167.0(7) . . . . ?
C8 N2 C1 C2 -175.8(10) . . . . ?
C8 N2 C1 C6 5.1(16) . . . . ?
C8 N2 C7 N1 176.8(11) . . . . ?
C31 N5 C30 O7 0.00(4) . . . . ?
C32 N5 C30 O7 180.00(4) . . . . ?
C31' N5' C30' O7' 0.00(3) . . . . ?
C32' N5' C30' O7' 180.00(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_100415a
_database_code_depnum_ccdc_archive 'CCDC 2350981'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cu N4 O7 S'
_chemical_formula_weight         694.24

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.8462(16)
_cell_length_b                   11.8643(17)
_cell_length_c                   14.141(2)
_cell_angle_alpha                68.980(2)
_cell_angle_beta                 72.701(2)
_cell_angle_gamma                73.901(2)
_cell_volume                     1591.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5052
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.57

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLUE
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      NONE
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             722
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8425
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8160
_diffrn_reflns_av_R_equivalents  0.0115
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5582
_reflns_number_gt                4784
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0495P)²+1.0886P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5582
_refine_ls_number_parameters     448
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92955(3) 0.84896(3) 0.49086(2) 0.03745(12) Uani 1 1 d . . .
S1 S 1.11297(6) 0.96340(6) 0.36210(5) 0.03783(16) Uani 1 1 d . . .
O1 O 0.5328(2) 0.6328(2) 0.7457(2) 0.0684(6) Uani 1 1 d D . .
O2 O 0.8516(2) 0.6656(2) 0.9184(2) 0.0653(6) Uani 1 1 d D . .
O3 O 1.12214(18) 0.84952(17) 0.45348(16) 0.0484(5) Uani 1 1 d . . .
O4 O 0.96820(19) 0.99278(18) 0.36489(16) 0.0524(5) Uani 1 1 d . . .
O5 O 1.1913(3) 0.9381(2) 0.26747(18) 0.0720(7) Uani 1 1 d . . .
O6 O 1.15273(19) 1.06113(17) 0.37811(15) 0.0476(5) Uani 1 1 d . . .
N1 N 0.7513(2) 0.8544(2) 0.47714(18) 0.0429(5) Uani 1 1 d . . .
N2 N 0.5391(2) 0.8423(2) 0.5266(2) 0.0465(6) Uani 1 1 d . . .
N3 N 1.0268(2) 0.5735(2) 0.74650(17) 0.0433(5) Uani 1 1 d . . .
N4 N 0.9524(2) 0.69310(19) 0.60532(16) 0.0387(5) Uani 1 1 d . . .
C1 C 0.5702(3) 0.8734(2) 0.4194(2) 0.0445(7) Uani 1 1 d . . .
C2 C 0.7037(3) 0.8811(2) 0.3878(2) 0.0410(6) Uani 1 1 d . . .
C3 C 0.7658(3) 0.9140(3) 0.2837(2) 0.0532(7) Uani 1 1 d . . .
H3 H 0.8542 0.9198 0.2624 0.064 Uiso 1 1 calc R . .
C4 C 0.6898(4) 0.9378(3) 0.2129(3) 0.0671(9) Uani 1 1 d . . .
H4 H 0.7286 0.9588 0.1423 0.081 Uiso 1 1 calc R . .
C5 C 0.5573(4) 0.9310(3) 0.2444(3) 0.0717(10) Uani 1 1 d . . .
H5 H 0.5098 0.9485 0.1942 0.086 Uiso 1 1 calc R . .
C6 C 0.4938(3) 0.8994(3) 0.3476(3) 0.0607(9) Uani 1 1 d . . .
H6 H 0.4049 0.8954 0.3683 0.073 Uiso 1 1 calc R . .
C7 C 0.6496(3) 0.8327(3) 0.5563(2) 0.0459(7) Uani 1 1 d . . .
H7 H 0.6540 0.8128 0.6253 0.055 Uiso 1 1 calc R . .
C8 C 0.4129(3) 0.8107(3) 0.5959(3) 0.0558(8) Uani 1 1 d . A .
H8A H 0.3410 0.8600 0.5626 0.067 Uiso 1 1 calc R . .
H8B H 0.3995 0.8298 0.6599 0.067 Uiso 1 1 calc R . .
C9 C 0.4122(3) 0.6756(3) 0.6208(2) 0.0475(7) Uani 1 1 d . . .
C10 C 0.4778(3) 0.5871(3) 0.6956(2) 0.0500(7) Uani 1 1 d D A .
C11 C 0.4802(3) 0.4629(3) 0.7156(3) 0.0636(9) Uani 1 1 d . . .
H11 H 0.5265 0.4037 0.7632 0.076 Uiso 1 1 calc R A .
C12 C 0.4141(4) 0.4278(3) 0.6648(3) 0.0747(11) Uani 1 1 d . A .
H12 H 0.4150 0.3447 0.6794 0.090 Uiso 1 1 calc R . .
C13 C 0.3473(4) 0.5130(3) 0.5933(3) 0.0734(10) Uani 1 1 d . . .
H13 H 0.3023 0.4882 0.5599 0.088 Uiso 1 1 calc R A .
C14 C 0.3472(3) 0.6370(3) 0.5709(3) 0.0603(8) Uani 1 1 d . A .
H14 H 0.3027 0.6950 0.5215 0.072 Uiso 1 1 calc R . .
C15 C 0.6014(9) 0.5445(6) 0.8245(5) 0.0591(19) Uani 0.718(6) 1 d PD A 1
H15A H 0.6884 0.5094 0.7914 0.071 Uiso 0.718(6) 1 calc PR A 1
H15B H 0.5534 0.4783 0.8641 0.071 Uiso 0.718(6) 1 calc PR A 1
C16 C 0.6136(6) 0.6085(5) 0.8975(4) 0.0827(19) Uani 0.718(6) 1 d PD A 1
H16A H 0.5280 0.6274 0.9416 0.099 Uiso 0.718(6) 1 calc PR A 1
H16B H 0.6724 0.5534 0.9419 0.099 Uiso 0.718(6) 1 calc PR A 1
C17 C 0.6649(5) 0.7240(5) 0.8376(4) 0.0695(16) Uani 0.718(6) 1 d PD A 1
H17A H 0.5926 0.7902 0.8177 0.083 Uiso 0.718(6) 1 calc PR A 1
H17B H 0.7270 0.7133 0.7746 0.083 Uiso 0.718(6) 1 calc PR A 1
C18 C 0.7321(4) 0.7594(4) 0.9000(4) 0.0583(13) Uani 0.718(6) 1 d PD A 1
H18A H 0.7555 0.8394 0.8621 0.070 Uiso 0.718(6) 1 calc PR A 1
H18B H 0.6730 0.7640 0.9657 0.070 Uiso 0.718(6) 1 calc PR A 1
C15' C 0.574(3) 0.5775(15) 0.8387(13) 0.118(13) Uani 0.282(6) 1 d PD A 2
H15C H 0.6404 0.5041 0.8356 0.141 Uiso 0.282(6) 1 calc PR A 2
H15D H 0.5004 0.5549 0.8958 0.141 Uiso 0.282(6) 1 calc PR A 2
C16' C 0.6321(17) 0.6753(16) 0.8532(9) 0.0827(19) Uani 0.282(6) 1 d PD A 2
H16C H 0.7212 0.6764 0.8119 0.099 Uiso 0.282(6) 1 calc PR A 2
H16D H 0.5790 0.7566 0.8315 0.099 Uiso 0.282(6) 1 calc PR A 2
C17' C 0.6314(9) 0.6402(13) 0.9646(8) 0.080(5) Uani 0.282(6) 1 d PD A 2
H17C H 0.6607 0.5521 0.9914 0.096 Uiso 0.282(6) 1 calc PR A 2
H17D H 0.5432 0.6626 1.0037 0.096 Uiso 0.282(6) 1 calc PR A 2
C18' C 0.7251(7) 0.7089(14) 0.9752(10) 0.076(4) Uani 0.282(6) 1 d PD A 2
H18C H 0.6985 0.7971 0.9461 0.091 Uiso 0.282(6) 1 calc PR A 2
H18D H 0.7262 0.6906 1.0475 0.091 Uiso 0.282(6) 1 calc PR A 2
C19 C 0.9597(3) 0.7033(3) 0.9173(2) 0.0492(7) Uani 1 1 d D A .
C20 C 1.0796(3) 0.6366(3) 0.8777(2) 0.0497(7) Uani 1 1 d . . .
C21 C 1.1943(4) 0.6668(4) 0.8780(3) 0.0732(10) Uani 1 1 d . A .
H21 H 1.2752 0.6224 0.8530 0.088 Uiso 1 1 calc R . .
C22 C 1.1914(5) 0.7603(5) 0.9144(4) 0.0879(13) Uani 1 1 d . . .
H22 H 1.2695 0.7793 0.9136 0.105 Uiso 1 1 calc R A .
C23 C 1.0724(5) 0.8259(4) 0.9522(3) 0.0816(12) Uani 1 1 d . A .
H23 H 1.0699 0.8897 0.9767 0.098 Uiso 1 1 calc R . .
C24 C 0.9560(4) 0.7975(3) 0.9540(3) 0.0637(9) Uani 1 1 d . . .
H24 H 0.8757 0.8418 0.9798 0.076 Uiso 1 1 calc R A .
C25 C 1.0840(3) 0.5329(3) 0.8386(2) 0.0573(8) Uani 1 1 d . A .
H25A H 1.1748 0.4922 0.8213 0.069 Uiso 1 1 calc R . .
H25B H 1.0367 0.4732 0.8937 0.069 Uiso 1 1 calc R . .
C26 C 1.0121(3) 0.6859(2) 0.6769(2) 0.0404(6) Uani 1 1 d . . .
H26 H 1.0408 0.7517 0.6789 0.048 Uiso 1 1 calc R . .
C27 C 0.9738(3) 0.5000(2) 0.7178(2) 0.0458(7) Uani 1 1 d . . .
C28 C 0.9258(3) 0.5765(2) 0.6294(2) 0.0411(6) Uani 1 1 d . . .
C29 C 0.8636(3) 0.5307(3) 0.5814(2) 0.0521(7) Uani 1 1 d . . .
H29 H 0.8307 0.5806 0.5231 0.063 Uiso 1 1 calc R . .
C30 C 0.8529(4) 0.4079(3) 0.6241(3) 0.0658(9) Uani 1 1 d . . .
H30 H 0.8116 0.3748 0.5941 0.079 Uiso 1 1 calc R . .
C31 C 0.9030(4) 0.3328(3) 0.7112(3) 0.0702(10) Uani 1 1 d . . .
H31 H 0.8952 0.2505 0.7370 0.084 Uiso 1 1 calc R . .
C32 C 0.9633(4) 0.3761(3) 0.7602(3) 0.0632(9) Uani 1 1 d . . .
H32 H 0.9955 0.3255 0.8186 0.076 Uiso 1 1 calc R . .
O7 O 0.2707(6) 0.9441(5) 0.0652(3) 0.187(3) Uani 1 1 d D . .
H7A H 0.2407 0.9544 0.1226 0.280 Uiso 1 1 calc R . .
C33 C 0.3748(5) 0.8506(5) 0.0696(5) 0.123(2) Uani 1 1 d D . .
H33A H 0.4501 0.8784 0.0187 0.184 Uiso 1 1 calc R . .
H33B H 0.3556 0.7846 0.0557 0.184 Uiso 1 1 calc R . .
H33C H 0.3932 0.8221 0.1376 0.184 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
Cu1 N1 1.981(2) . ?
Cu1 N4 1.984(2) . ?
Cu1 O3 1.9978(19) . ?
Cu1 O4 2.0081(19) . ?
Cu1 O6 2.296(2) 2_776 ?
Cu1 S1 2.5859(7) . ?
S1 O5 1.440(2) . ?
S1 O6 1.4510(19) . ?
S1 O3 1.5015(19) . ?
S1 O4 1.503(2) . ?
O1 C10 1.363(4) . ?
O1 C15' 1.388(9) . ?
O1 C15 1.455(6) . ?
O2 C19 1.361(4) . ?
O2 C18' 1.428(7) . ?
O2 C18 1.476(4) . ?
O6 Cu1 2.296(2) 2_776 ?
N1 C7 1.324(4) . ?
N1 C2 1.405(3) . ?
N2 C7 1.347(4) . ?
N2 C1 1.382(4) . ?
N2 C8 1.482(4) . ?
N3 C26 1.344(3) . ?
N3 C27 1.387(4) . ?
N3 C25 1.476(4) . ?
N4 C26 1.323(3) . ?
N4 C28 1.392(3) . ?
C1 C6 1.396(4) . ?
C1 C2 1.401(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.386(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.515(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C14 1.382(4) . ?
C9 C10 1.402(4) . ?
C10 C11 1.391(4) . ?
C11 C12 1.374(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.536(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.489(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.518(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C15' C16' 1.562(10) . ?
C15' H15C 0.9700 . ?
C15' H15D 0.9700 . ?
C16' C17' 1.476(9) . ?
C16' H16C 0.9700 . ?
C16' H16D 0.9700 . ?
C17' C18' 1.535(9) . ?
C17' H17C 0.9700 . ?
C17' H17D 0.9700 . ?
C18' H18C 0.9700 . ?
C18' H18D 0.9700 . ?
C19 C24 1.377(5) . ?
C19 C20 1.395(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.503(4) . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.385(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26 0.9300 . ?
C27 C32 1.399(4) . ?
C27 C28 1.403(4) . ?
C28 C29 1.397(4) . ?
C29 C30 1.386(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.396(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
O7 C33 1.344(5) . ?
O7 H7A 0.8200 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 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
N1 Cu1 N4 100.18(9) . . ?
N1 Cu1 O3 160.50(9) . . ?
N4 Cu1 O3 91.46(8) . . ?
N1 Cu1 O4 96.09(8) . . ?
N4 Cu1 O4 162.00(9) . . ?
O3 Cu1 O4 70.83(8) . . ?
N1 Cu1 O6 92.50(8) . 2_776 ?
N4 Cu1 O6 84.54(8) . 2_776 ?
O3 Cu1 O6 104.22(8) . 2_776 ?
O4 Cu1 O6 102.48(8) . 2_776 ?
N1 Cu1 S1 130.14(7) . . ?
N4 Cu1 S1 126.79(7) . . ?
O3 Cu1 S1 35.39(5) . . ?
O4 Cu1 S1 35.44(6) . . ?
O6 Cu1 S1 106.27(5) 2_776 . ?
O5 S1 O6 110.80(13) . . ?
O5 S1 O3 110.86(14) . . ?
O6 S1 O3 110.44(12) . . ?
O5 S1 O4 112.15(15) . . ?
O6 S1 O4 111.05(12) . . ?
O3 S1 O4 101.19(11) . . ?
O5 S1 Cu1 125.60(10) . . ?
O6 S1 Cu1 123.58(8) . . ?
O3 S1 Cu1 50.40(7) . . ?
O4 S1 Cu1 50.79(7) . . ?
C10 O1 C15' 130.0(6) . . ?
C10 O1 C15 117.3(3) . . ?
C15' O1 C15 19.6(12) . . ?
C19 O2 C18' 120.3(4) . . ?
C19 O2 C18 118.2(3) . . ?
C18' O2 C18 40.6(6) . . ?
S1 O3 Cu1 94.21(9) . . ?
S1 O4 Cu1 93.77(9) . . ?
S1 O6 Cu1 130.11(11) . 2_776 ?
C7 N1 C2 105.5(2) . . ?
C7 N1 Cu1 124.40(19) . . ?
C2 N1 Cu1 130.06(19) . . ?
C7 N2 C1 106.9(2) . . ?
C7 N2 C8 126.4(3) . . ?
C1 N2 C8 126.3(2) . . ?
C26 N3 C27 107.0(2) . . ?
C26 N3 C25 128.0(2) . . ?
C27 N3 C25 125.0(2) . . ?
C26 N4 C28 105.7(2) . . ?
C26 N4 Cu1 119.30(17) . . ?
C28 N4 Cu1 134.85(18) . . ?
N2 C1 C6 131.8(3) . . ?
N2 C1 C2 106.5(2) . . ?
C6 C1 C2 121.6(3) . . ?
C3 C2 C1 121.3(3) . . ?
C3 C2 N1 130.6(3) . . ?
C1 C2 N1 108.0(2) . . ?
C2 C3 C4 116.8(3) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 122.2(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 116.3(3) . . ?
C5 C6 H6 121.8 . . ?
C1 C6 H6 121.8 . . ?
N1 C7 N2 113.0(3) . . ?
N1 C7 H7 123.5 . . ?
N2 C7 H7 123.5 . . ?
N2 C8 C9 111.2(2) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C14 C9 C10 118.8(3) . . ?
C14 C9 C8 121.1(3) . . ?
C10 C9 C8 120.1(3) . . ?
O1 C10 C11 125.0(3) . . ?
O1 C10 C9 115.2(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 121.1(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.4(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 121.0(3) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O1 C15 C16 109.9(5) . . ?
O1 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
O1 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 111.0(4) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 C18 111.9(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
O2 C18 C17 108.7(3) . . ?
O2 C18 H18A 110.0 . . ?
C17 C18 H18A 110.0 . . ?
O2 C18 H18B 110.0 . . ?
C17 C18 H18B 110.0 . . ?
H18A C18 H18B 108.3 . . ?
O1 C15' C16' 105.9(9) . . ?
O1 C15' H15C 110.6 . . ?
C16' C15' H15C 110.6 . . ?
O1 C15' H15D 110.6 . . ?
C16' C15' H15D 110.6 . . ?
H15C C15' H15D 108.7 . . ?
C17' C16' C15' 107.2(8) . . ?
C17' C16' H16C 110.3 . . ?
C15' C16' H16C 110.3 . . ?
C17' C16' H16D 110.3 . . ?
C15' C16' H16D 110.3 . . ?
H16C C16' H16D 108.5 . . ?
C16' C17' C18' 107.6(8) . . ?
C16' C17' H17C 110.2 . . ?
C18' C17' H17C 110.2 . . ?
C16' C17' H17D 110.2 . . ?
C18' C17' H17D 110.2 . . ?
H17C C17' H17D 108.5 . . ?
O2 C18' C17' 105.2(7) . . ?
O2 C18' H18C 110.7 . . ?
C17' C18' H18C 110.7 . . ?
O2 C18' H18D 110.7 . . ?
C17' C18' H18D 110.7 . . ?
H18C C18' H18D 108.8 . . ?
O2 C19 C24 124.5(3) . . ?
O2 C19 C20 114.8(3) . . ?
C24 C19 C20 120.7(3) . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 C25 121.2(3) . . ?
C19 C20 C25 120.9(3) . . ?
C22 C21 C20 121.7(4) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.8(4) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N3 C25 C20 113.3(2) . . ?
N3 C25 H25A 108.9 . . ?
C20 C25 H25A 108.9 . . ?
N3 C25 H25B 108.9 . . ?
C20 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N4 C26 N3 113.0(2) . . ?
N4 C26 H26 123.5 . . ?
N3 C26 H26 123.5 . . ?
N3 C27 C32 132.2(3) . . ?
N3 C27 C28 105.9(2) . . ?
C32 C27 C28 121.9(3) . . ?
N4 C28 C29 131.1(3) . . ?
N4 C28 C27 108.4(2) . . ?
C29 C28 C27 120.5(3) . . ?
C30 C29 C28 117.3(3) . . ?
C30 C29 H29 121.3 . . ?
C28 C29 H29 121.3 . . ?
C29 C30 C31 121.4(3) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C32 C31 C30 122.3(3) . . ?
C32 C31 H31 118.9 . . ?
C30 C31 H31 118.9 . . ?
C31 C32 C27 116.6(3) . . ?
C31 C32 H32 121.7 . . ?
C27 C32 H32 121.7 . . ?
C33 O7 H7A 109.5 . . ?
O7 C33 H33A 109.5 . . ?
O7 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O7 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
N1 Cu1 S1 O5 -71.79(18) . . . . ?
N4 Cu1 S1 O5 84.99(17) . . . . ?
O3 Cu1 S1 O5 88.63(18) . . . . ?
O4 Cu1 S1 O5 -90.83(19) . . . . ?
O6 Cu1 S1 O5 -179.58(16) 2_776 . . . ?
N1 Cu1 S1 O6 109.88(14) . . . . ?
N4 Cu1 S1 O6 -93.33(13) . . . . ?
O3 Cu1 S1 O6 -89.69(15) . . . . ?
O4 Cu1 S1 O6 90.85(15) . . . . ?
O6 Cu1 S1 O6 2.09(16) 2_776 . . . ?
N1 Cu1 S1 O3 -160.43(14) . . . . ?
N4 Cu1 S1 O3 -3.64(13) . . . . ?
O4 Cu1 S1 O3 -179.46(16) . . . . ?
O6 Cu1 S1 O3 91.78(12) 2_776 . . . ?
N1 Cu1 S1 O4 19.03(15) . . . . ?
N4 Cu1 S1 O4 175.82(14) . . . . ?
O3 Cu1 S1 O4 179.46(16) . . . . ?
O6 Cu1 S1 O4 -88.76(13) 2_776 . . . ?
O5 S1 O3 Cu1 -119.56(13) . . . . ?
O6 S1 O3 Cu1 117.25(11) . . . . ?
O4 S1 O3 Cu1 -0.43(12) . . . . ?
N1 Cu1 O3 S1 50.1(3) . . . . ?
N4 Cu1 O3 S1 177.08(11) . . . . ?
O4 Cu1 O3 S1 0.33(10) . . . . ?
O6 Cu1 O3 S1 -98.18(10) 2_776 . . . ?
O5 S1 O4 Cu1 118.62(13) . . . . ?
O6 S1 O4 Cu1 -116.80(11) . . . . ?
O3 S1 O4 Cu1 0.42(12) . . . . ?
N1 Cu1 O4 S1 -165.48(11) . . . . ?
N4 Cu1 O4 S1 -10.9(3) . . . . ?
O3 Cu1 O4 S1 -0.33(10) . . . . ?
O6 Cu1 O4 S1 100.59(11) 2_776 . . . ?
O5 S1 O6 Cu1 178.83(16) . . . 2_776 ?
O3 S1 O6 Cu1 -57.94(18) . . . 2_776 ?
O4 S1 O6 Cu1 53.49(18) . . . 2_776 ?
Cu1 S1 O6 Cu1 -2.6(2) . . . 2_776 ?
N4 Cu1 N1 C7 45.9(2) . . . . ?
O3 Cu1 N1 C7 171.7(2) . . . . ?
O4 Cu1 N1 C7 -141.8(2) . . . . ?
O6 Cu1 N1 C7 -39.0(2) 2_776 . . . ?
S1 Cu1 N1 C7 -152.80(19) . . . . ?
N4 Cu1 N1 C2 -134.6(2) . . . . ?
O3 Cu1 N1 C2 -8.9(4) . . . . ?
O4 Cu1 N1 C2 37.6(2) . . . . ?
O6 Cu1 N1 C2 140.5(2) 2_776 . . . ?
S1 Cu1 N1 C2 26.7(3) . . . . ?
N1 Cu1 N4 C26 -141.5(2) . . . . ?
O3 Cu1 N4 C26 54.2(2) . . . . ?
O4 Cu1 N4 C26 64.2(4) . . . . ?
O6 Cu1 N4 C26 -49.9(2) 2_776 . . . ?
S1 Cu1 N4 C26 56.3(2) . . . . ?
N1 Cu1 N4 C28 43.0(3) . . . . ?
O3 Cu1 N4 C28 -121.3(3) . . . . ?
O4 Cu1 N4 C28 -111.3(3) . . . . ?
O6 Cu1 N4 C28 134.6(3) 2_776 . . . ?
S1 Cu1 N4 C28 -119.2(2) . . . . ?
C7 N2 C1 C6 -177.4(3) . . . . ?
C8 N2 C1 C6 9.5(5) . . . . ?
C7 N2 C1 C2 0.2(3) . . . . ?
C8 N2 C1 C2 -173.0(2) . . . . ?
N2 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
N2 C1 C2 N1 0.0(3) . . . . ?
C6 C1 C2 N1 177.8(3) . . . . ?
C7 N1 C2 C3 178.0(3) . . . . ?
Cu1 N1 C2 C3 -1.6(4) . . . . ?
C7 N1 C2 C1 -0.1(3) . . . . ?
Cu1 N1 C2 C1 -179.70(18) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
N1 C2 C3 C4 -178.4(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
N2 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 C5 0.9(4) . . . . ?
C2 N1 C7 N2 0.3(3) . . . . ?
Cu1 N1 C7 N2 179.87(17) . . . . ?
C1 N2 C7 N1 -0.3(3) . . . . ?
C8 N2 C7 N1 172.9(2) . . . . ?
C7 N2 C8 C9 -86.5(4) . . . . ?
C1 N2 C8 C9 85.4(4) . . . . ?
N2 C8 C9 C14 -101.4(3) . . . . ?
N2 C8 C9 C10 78.7(4) . . . . ?
C15' O1 C10 C11 -16.7(17) . . . . ?
C15 O1 C10 C11 1.3(6) . . . . ?
C15' O1 C10 C9 161.7(17) . . . . ?
C15 O1 C10 C9 179.7(5) . . . . ?
C14 C9 C10 O1 -176.3(3) . . . . ?
C8 C9 C10 O1 3.6(4) . . . . ?
C14 C9 C10 C11 2.2(4) . . . . ?
C8 C9 C10 C11 -177.9(3) . . . . ?
O1 C10 C11 C12 175.9(3) . . . . ?
C9 C10 C11 C12 -2.5(5) . . . . ?
C10 C11 C12 C13 1.1(6) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C10 C9 C14 C13 -0.5(5) . . . . ?
C8 C9 C14 C13 179.6(3) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C10 O1 C15 C16 -160.1(4) . . . . ?
C15' O1 C15 C16 -25(3) . . . . ?
O1 C15 C16 C17 -49.0(7) . . . . ?
C15 C16 C17 C18 -155.4(5) . . . . ?
C19 O2 C18 C17 143.6(3) . . . . ?
C18' O2 C18 C17 -111.7(8) . . . . ?
C16 C17 C18 O2 66.0(6) . . . . ?
C10 O1 C15' C16' 178.4(9) . . . . ?
C15 O1 C15' C16' 124(5) . . . . ?
O1 C15' C16' C17' 159.6(16) . . . . ?
C15' C16' C17' C18' 162.7(15) . . . . ?
C19 O2 C18' C17' -176.1(6) . . . . ?
C18 O2 C18' C17' 84.8(9) . . . . ?
C16' C17' C18' O2 -62.0(14) . . . . ?
C18' O2 C19 C24 -10.9(8) . . . . ?
C18 O2 C19 C24 35.9(5) . . . . ?
C18' O2 C19 C20 167.6(8) . . . . ?
C18 O2 C19 C20 -145.7(3) . . . . ?
O2 C19 C20 C21 -177.5(3) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
O2 C19 C20 C25 0.8(4) . . . . ?
C24 C19 C20 C25 179.4(3) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C25 C20 C21 C22 -179.3(4) . . . . ?
C20 C21 C22 C23 0.4(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
O2 C19 C24 C23 177.9(3) . . . . ?
C20 C19 C24 C23 -0.5(5) . . . . ?
C22 C23 C24 C19 -0.2(6) . . . . ?
C26 N3 C25 C20 23.2(4) . . . . ?
C27 N3 C25 C20 -154.8(3) . . . . ?
C21 C20 C25 N3 -117.0(3) . . . . ?
C19 C20 C25 N3 64.7(4) . . . . ?
C28 N4 C26 N3 -0.1(3) . . . . ?
Cu1 N4 C26 N3 -176.75(17) . . . . ?
C27 N3 C26 N4 0.7(3) . . . . ?
C25 N3 C26 N4 -177.6(3) . . . . ?
C26 N3 C27 C32 179.1(3) . . . . ?
C25 N3 C27 C32 -2.5(5) . . . . ?
C26 N3 C27 C28 -1.1(3) . . . . ?
C25 N3 C27 C28 177.3(3) . . . . ?
C26 N4 C28 C29 179.4(3) . . . . ?
Cu1 N4 C28 C29 -4.6(5) . . . . ?
C26 N4 C28 C27 -0.6(3) . . . . ?
Cu1 N4 C28 C27 175.3(2) . . . . ?
N3 C27 C28 N4 1.0(3) . . . . ?
C32 C27 C28 N4 -179.1(3) . . . . ?
N3 C27 C28 C29 -179.0(3) . . . . ?
C32 C27 C28 C29 0.9(4) . . . . ?
N4 C28 C29 C30 179.4(3) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C30 C31 C32 1.0(6) . . . . ?
C30 C31 C32 C27 -0.7(6) . . . . ?
N3 C27 C32 C31 179.6(3) . . . . ?
C28 C27 C32 C31 -0.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.048
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_n100823c
_database_code_depnum_ccdc_archive 'CCDC 2350982'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Co N4 O6'
_chemical_formula_weight         675.59

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'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   11.1269(11)
_cell_length_b                   14.2736(14)
_cell_length_c                   19.7719(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.637(2)
_cell_angle_gamma                90.00
_cell_volume                     3129.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.22

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            PURPLE
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9312
_exptl_absorpt_correction_T_max  0.9422
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15616
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5497
_reflns_number_gt                4977
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0306P)²+2.3202P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5497
_refine_ls_number_parameters     434
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0727
_refine_ls_goodness_of_fit_ref   1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.468333(19) 0.561143(15) 0.274754(11) 0.01814(8) Uani 1 1 d . . .
O1 O 0.93276(12) 0.44405(9) 0.37342(7) 0.0311(3) Uani 1 1 d . A .
O2 O 0.93276(13) 0.53632(10) 0.12799(7) 0.0366(3) Uani 1 1 d . . .
O5 O 0.12152(12) 0.94916(9) 0.25262(7) 0.0303(3) Uani 1 1 d . . .
O6 O 0.04887(13) 0.91920(10) 0.35149(7) 0.0378(3) Uani 1 1 d . A .
N1 N 0.56302(12) 0.50754(10) 0.35954(7) 0.0197(3) Uani 1 1 d . A .
N2 N 0.70516(12) 0.48015(10) 0.44297(7) 0.0210(3) Uani 1 1 d . A .
N3 N 0.71596(13) 0.65527(10) 0.14061(7) 0.0229(3) Uani 1 1 d . A .
N4 N 0.60292(13) 0.61405(10) 0.22329(7) 0.0228(3) Uani 1 1 d . A .
C1 C 0.51695(15) 0.44629(11) 0.40596(8) 0.0193(3) Uani 1 1 d . . .
C2 C 0.60571(15) 0.42850(12) 0.45858(9) 0.0208(4) Uani 1 1 d . A .
C3 C 0.58517(17) 0.37098(12) 0.51328(9) 0.0255(4) Uani 1 1 d . . .
H3 H 0.6455 0.3597 0.5491 0.031 Uiso 1 1 calc R A .
C4 C 0.47188(18) 0.33126(13) 0.51237(10) 0.0294(4) Uani 1 1 d . A .
H4 H 0.4541 0.2910 0.5485 0.035 Uiso 1 1 calc R . .
C5 C 0.38257(17) 0.34837(13) 0.46005(10) 0.0289(4) Uani 1 1 d . . .
H5 H 0.3059 0.3195 0.4617 0.035 Uiso 1 1 calc R A .
C6 C 0.40266(16) 0.40589(13) 0.40619(9) 0.0249(4) Uani 1 1 d . A .
H6 H 0.3416 0.4176 0.3708 0.030 Uiso 1 1 calc R . .
C7 C 0.67479(15) 0.52443(12) 0.38402(9) 0.0211(4) Uani 1 1 d . . .
H7 H 0.7285 0.5639 0.3622 0.025 Uiso 1 1 calc R A .
C8 C 0.81956(16) 0.48900(13) 0.48533(10) 0.0257(4) Uani 1 1 d . . .
H8A H 0.8019 0.5017 0.5327 0.031 Uiso 1 1 calc R A .
H8B H 0.8650 0.5432 0.4693 0.031 Uiso 1 1 calc R . .
C9 C 0.89695(15) 0.40276(13) 0.48385(9) 0.0256(4) Uani 1 1 d . A .
C10 C 0.95331(16) 0.38118(13) 0.42511(10) 0.0270(4) Uani 1 1 d . . .
C11 C 1.02512(17) 0.30151(14) 0.42264(11) 0.0326(4) Uani 1 1 d . A .
H11 H 1.0612 0.2854 0.3823 0.039 Uiso 1 1 calc R . .
C12 C 1.04312(18) 0.24593(15) 0.48033(12) 0.0388(5) Uani 1 1 d . . .
H12 H 1.0923 0.1917 0.4790 0.047 Uiso 1 1 calc R A .
C13 C 0.99143(18) 0.26759(15) 0.53939(11) 0.0366(5) Uani 1 1 d . A .
H13 H 1.0064 0.2297 0.5787 0.044 Uiso 1 1 calc R . .
C14 C 0.91696(17) 0.34583(14) 0.54052(10) 0.0308(4) Uani 1 1 d . . .
H14 H 0.8793 0.3605 0.5806 0.037 Uiso 1 1 calc R A .
C15 C 1.00753(18) 0.43915(15) 0.31774(10) 0.0341(5) Uani 1 1 d . . .
H15A H 0.9832 0.3854 0.2881 0.041 Uiso 1 1 calc R A .
H15B H 1.0930 0.4307 0.3348 0.041 Uiso 1 1 calc R . .
C16 C 0.99225(19) 0.52971(16) 0.27836(11) 0.0365(5) Uani 1 1 d . A .
H16A H 1.0093 0.5833 0.3095 0.044 Uiso 1 1 calc R . .
H16B H 0.9077 0.5352 0.2589 0.044 Uiso 1 1 calc R . .
C17 C 1.07665(19) 0.53365(17) 0.22137(12) 0.0429(5) Uani 1 1 d . . .
H17A H 1.0891 0.6000 0.2091 0.051 Uiso 1 1 calc R A .
H17B H 1.1559 0.5075 0.2382 0.051 Uiso 1 1 calc R . .
C18 C 1.03050(18) 0.48098(17) 0.15896(11) 0.0397(5) Uani 1 1 d . A .
H18A H 1.0949 0.4736 0.1276 0.048 Uiso 1 1 calc R . .
H18B H 1.0016 0.4181 0.1711 0.048 Uiso 1 1 calc R . .
C19 C 0.87353(18) 0.50567(14) 0.06954(10) 0.0317(4) Uani 1 1 d . . .
C20 C 0.78196(17) 0.56541(13) 0.04214(9) 0.0276(4) Uani 1 1 d . . .
C21 C 0.71530(19) 0.53936(15) -0.01700(10) 0.0334(5) Uani 1 1 d . . .
H21 H 0.6517 0.5786 -0.0352 0.040 Uiso 1 1 calc R . .
C22 C 0.7401(2) 0.45672(15) -0.05014(11) 0.0401(5) Uani 1 1 d . . .
H22 H 0.6939 0.4394 -0.0907 0.048 Uiso 1 1 calc R . .
C23 C 0.8321(2) 0.40025(15) -0.02367(11) 0.0426(5) Uani 1 1 d . . .
H23 H 0.8503 0.3444 -0.0469 0.051 Uiso 1 1 calc R . .
C24 C 0.8990(2) 0.42306(14) 0.03632(11) 0.0386(5) Uani 1 1 d . . .
H24 H 0.9615 0.3827 0.0545 0.046 Uiso 1 1 calc R . .
C25 C 0.76456(18) 0.65937(13) 0.07376(9) 0.0284(4) Uani 1 1 d . . .
H25A H 0.8431 0.6923 0.0785 0.034 Uiso 1 1 calc R . .
H25B H 0.7091 0.6969 0.0428 0.034 Uiso 1 1 calc R . .
C26 C 0.73996(16) 0.71995(12) 0.19205(9) 0.0240(4) Uani 1 1 d . A .
C27 C 0.66886(15) 0.69410(12) 0.24377(9) 0.0228(4) Uani 1 1 d . . .
C28 C 0.67023(17) 0.74587(13) 0.30335(10) 0.0281(4) Uani 1 1 d . A .
H28 H 0.6213 0.7291 0.3387 0.034 Uiso 1 1 calc R . .
C29 C 0.74555(18) 0.82263(14) 0.30911(10) 0.0335(5) Uani 1 1 d . . .
H29 H 0.7492 0.8591 0.3494 0.040 Uiso 1 1 calc R A .
C30 C 0.81668(18) 0.84810(14) 0.25696(11) 0.0351(5) Uani 1 1 d . A .
H30 H 0.8671 0.9017 0.2627 0.042 Uiso 1 1 calc R . .
C31 C 0.81575(17) 0.79772(14) 0.19766(10) 0.0310(4) Uani 1 1 d . . .
H31 H 0.8643 0.8151 0.1623 0.037 Uiso 1 1 calc R A .
C32 C 0.63304(16) 0.59469(12) 0.16184(9) 0.0236(4) Uani 1 1 d . . .
H32 H 0.6003 0.5439 0.1353 0.028 Uiso 1 1 calc R A .
C33 C 0.32202(19) 0.69549(13) 0.25930(11) 0.0244(5) Uani 0.8942(18) 1 d PD A 1
O3 O 0.36638(13) 0.66136(10) 0.31503(7) 0.0267(3) Uani 0.8942(18) 1 d PD A 1
O4 O 0.34411(13) 0.66114(10) 0.20388(7) 0.0301(4) Uani 0.8942(18) 1 d PD A 1
O3' O 0.2746(10) 0.6309(7) 0.3385(5) 0.0267(3) Uani 0.1058(18) 1 d PD A 2
O4' O 0.3831(12) 0.6763(9) 0.2571(6) 0.0301(4) Uani 0.1058(18) 1 d PD A 2
C33' C 0.2934(13) 0.6911(7) 0.2923(8) 0.0244(5) Uani 0.1058(18) 1 d PD A 2
C34 C 0.24186(17) 0.77950(13) 0.26046(11) 0.0336(5) Uani 1 1 d D . .
H34 H 0.2189 0.8074 0.2177 0.040 Uiso 1 1 calc R A 1
C35 C 0.19979(18) 0.81895(13) 0.31300(10) 0.0314(4) Uani 1 1 d . A .
H35 H 0.2223 0.7943 0.3568 0.038 Uiso 1 1 calc R . .
C36 C 0.11612(17) 0.90283(13) 0.30659(10) 0.0270(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O4' 1.915(14) . ?
Co1 O5 1.9390(13) 2_545 ?
Co1 N4 2.0235(14) . ?
Co1 O3 2.0283(14) . ?
Co1 N1 2.0542(14) . ?
Co1 O4 2.3661(15) . ?
Co1 C33 2.5181(18) . ?
O1 C10 1.365(2) . ?
O1 C15 1.434(2) . ?
O2 C19 1.356(2) . ?
O2 C18 1.440(2) . ?
O5 C36 1.261(2) . ?
O5 Co1 1.9390(13) 2 ?
O6 C36 1.229(2) . ?
N1 C7 1.320(2) . ?
N1 C1 1.395(2) . ?
N2 C7 1.345(2) . ?
N2 C2 1.385(2) . ?
N2 C8 1.472(2) . ?
N3 C32 1.356(2) . ?
N3 C26 1.384(2) . ?
N3 C25 1.469(2) . ?
N4 C32 1.316(2) . ?
N4 C27 1.400(2) . ?
C1 C6 1.397(2) . ?
C1 C2 1.399(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.504(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.387(3) . ?
C9 C10 1.398(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.390(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.525(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.500(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.390(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.384(3) . ?
C20 C25 1.499(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.373(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.392(3) . ?
C26 C31 1.393(3) . ?
C27 C28 1.390(3) . ?
C28 C29 1.379(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 O4 1.243(3) . ?
C33 O3 1.268(2) . ?
C33 C34 1.4957(17) . ?
O3' C33' 1.283(8) . ?
O4' C33' 1.280(9) . ?
C33' C34 1.503(2) . ?
C34 C35 1.301(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.516(3) . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4' Co1 O5 114.8(4) . 2_545 ?
O4' Co1 N4 87.9(3) . . ?
O5 Co1 N4 123.58(6) 2_545 . ?
O4' Co1 O3 35.1(3) . . ?
O5 Co1 O3 113.51(6) 2_545 . ?
N4 Co1 O3 113.23(6) . . ?
O4' Co1 N1 133.0(4) . . ?
O5 Co1 N1 98.03(6) 2_545 . ?
N4 Co1 N1 101.40(6) . . ?
O3 Co1 N1 102.03(5) . . ?
O4' Co1 O4 28.0(4) . . ?
O5 Co1 O4 93.93(6) 2_545 . ?
N4 Co1 O4 84.13(6) . . ?
O3 Co1 O4 59.24(5) . . ?
N1 Co1 O4 160.82(5) . . ?
O4' Co1 C33 11.1(3) . . ?
O5 Co1 C33 106.27(6) 2_545 . ?
N4 Co1 C33 98.76(7) . . ?
O3 Co1 C33 29.99(6) . . ?
N1 Co1 C33 131.80(6) . . ?
O4 Co1 C33 29.28(6) . . ?
C10 O1 C15 118.04(15) . . ?
C19 O2 C18 118.93(17) . . ?
C36 O5 Co1 127.58(12) . 2 ?
C7 N1 C1 104.99(14) . . ?
C7 N1 Co1 129.59(12) . . ?
C1 N1 Co1 125.37(11) . . ?
C7 N2 C2 107.10(14) . . ?
C7 N2 C8 126.73(15) . . ?
C2 N2 C8 126.07(15) . . ?
C32 N3 C26 107.07(14) . . ?
C32 N3 C25 127.83(15) . . ?
C26 N3 C25 124.86(15) . . ?
C32 N4 C27 105.77(14) . . ?
C32 N4 Co1 129.81(12) . . ?
C27 N4 Co1 123.44(12) . . ?
N1 C1 C6 130.09(16) . . ?
N1 C1 C2 109.17(15) . . ?
C6 C1 C2 120.73(16) . . ?
N2 C2 C3 132.20(17) . . ?
N2 C2 C1 105.45(15) . . ?
C3 C2 C1 122.33(16) . . ?
C4 C3 C2 116.06(17) . . ?
C4 C3 H3 122.0 . . ?
C2 C3 H3 122.0 . . ?
C3 C4 C5 122.13(17) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 121.78(17) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 116.96(17) . . ?
C5 C6 H6 121.5 . . ?
C1 C6 H6 121.5 . . ?
N1 C7 N2 113.29(15) . . ?
N1 C7 H7 123.4 . . ?
N2 C7 H7 123.4 . . ?
N2 C8 C9 112.89(15) . . ?
N2 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C14 C9 C10 119.22(17) . . ?
C14 C9 C8 121.23(17) . . ?
C10 C9 C8 119.51(17) . . ?
O1 C10 C11 124.89(18) . . ?
O1 C10 C9 114.69(16) . . ?
C11 C10 C9 120.41(18) . . ?
C12 C11 C10 118.81(19) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C13 C12 C11 121.67(19) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 118.90(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.93(19) . . ?
C9 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
O1 C15 C16 107.80(16) . . ?
O1 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
O1 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.5 . . ?
C15 C16 C17 111.21(18) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 113.52(18) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
O2 C18 C17 105.75(18) . . ?
O2 C18 H18A 110.6 . . ?
C17 C18 H18A 110.6 . . ?
O2 C18 H18B 110.6 . . ?
C17 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
O2 C19 C24 124.94(19) . . ?
O2 C19 C20 114.87(17) . . ?
C24 C19 C20 120.18(19) . . ?
C21 C20 C19 119.05(18) . . ?
C21 C20 C25 120.95(18) . . ?
C19 C20 C25 119.80(18) . . ?
C20 C21 C22 120.9(2) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 121.4(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C19 119.1(2) . . ?
C23 C24 H24 120.4 . . ?
C19 C24 H24 120.4 . . ?
N3 C25 C20 114.14(15) . . ?
N3 C25 H25A 108.7 . . ?
C20 C25 H25A 108.7 . . ?
N3 C25 H25B 108.7 . . ?
C20 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N3 C26 C27 106.01(15) . . ?
N3 C26 C31 132.05(17) . . ?
C27 C26 C31 121.94(17) . . ?
C28 C27 C26 120.91(17) . . ?
C28 C27 N4 130.45(16) . . ?
C26 C27 N4 108.64(16) . . ?
C29 C28 C27 117.23(17) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C28 C29 C30 121.51(19) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 121.83(18) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
C30 C31 C26 116.58(18) . . ?
C30 C31 H31 121.7 . . ?
C26 C31 H31 121.7 . . ?
N4 C32 N3 112.50(16) . . ?
N4 C32 H32 123.7 . . ?
N3 C32 H32 123.7 . . ?
O4 C33 O3 121.59(17) . . ?
O4 C33 C34 119.37(18) . . ?
O3 C33 C34 119.03(18) . . ?
O4 C33 Co1 68.57(10) . . ?
O3 C33 Co1 53.09(9) . . ?
C34 C33 Co1 171.54(15) . . ?
C33 O3 Co1 96.92(12) . . ?
C33 O4 Co1 82.15(11) . . ?
C33' O4' Co1 116.1(7) . . ?
O4' C33' O3' 117.1(7) . . ?
O4' C33' C34 101.5(9) . . ?
O3' C33' C34 141.4(10) . . ?
C35 C34 C33 127.78(19) . . ?
C35 C34 C33' 100.3(6) . . ?
C33 C34 C33' 29.0(5) . . ?
C35 C34 H34 116.1 . . ?
C33 C34 H34 116.1 . . ?
C33' C34 H34 142.2 . . ?
C34 C35 C36 122.22(18) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
O6 C36 O5 125.81(18) . . ?
O6 C36 C35 119.70(17) . . ?
O5 C36 C35 114.46(17) . . ?

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
O4' Co1 N1 C7 -81.2(5) . . . . ?
O5 Co1 N1 C7 143.48(15) 2_545 . . . ?
N4 Co1 N1 C7 16.73(16) . . . . ?
O3 Co1 N1 C7 -100.30(15) . . . . ?
O4 Co1 N1 C7 -88.5(2) . . . . ?
C33 Co1 N1 C7 -96.15(16) . . . . ?
O4' Co1 N1 C1 95.8(5) . . . . ?
O5 Co1 N1 C1 -39.56(14) 2_545 . . . ?
N4 Co1 N1 C1 -166.31(13) . . . . ?
O3 Co1 N1 C1 76.67(14) . . . . ?
O4 Co1 N1 C1 88.5(2) . . . . ?
C33 Co1 N1 C1 80.82(15) . . . . ?
O4' Co1 N4 C32 -104.7(4) . . . . ?
O5 Co1 N4 C32 14.03(18) 2_545 . . . ?
O3 Co1 N4 C32 -129.67(15) . . . . ?
N1 Co1 N4 C32 121.79(15) . . . . ?
O4 Co1 N4 C32 -76.80(16) . . . . ?
C33 Co1 N4 C32 -102.23(16) . . . . ?
O4' Co1 N4 C27 62.3(4) . . . . ?
O5 Co1 N4 C27 -178.98(12) 2_545 . . . ?
O3 Co1 N4 C27 37.32(15) . . . . ?
N1 Co1 N4 C27 -71.23(14) . . . . ?
O4 Co1 N4 C27 90.19(13) . . . . ?
C33 Co1 N4 C27 64.75(14) . . . . ?
C7 N1 C1 C6 179.32(17) . . . . ?
Co1 N1 C1 C6 1.7(2) . . . . ?
C7 N1 C1 C2 0.33(18) . . . . ?
Co1 N1 C1 C2 -177.24(11) . . . . ?
C7 N2 C2 C3 -178.97(18) . . . . ?
C8 N2 C2 C3 -2.3(3) . . . . ?
C7 N2 C2 C1 -0.55(18) . . . . ?
C8 N2 C2 C1 176.08(15) . . . . ?
N1 C1 C2 N2 0.14(18) . . . . ?
C6 C1 C2 N2 -178.96(15) . . . . ?
N1 C1 C2 C3 178.75(15) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
N2 C2 C3 C4 178.91(17) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
N1 C1 C6 C5 -179.05(17) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C1 N1 C7 N2 -0.72(19) . . . . ?
Co1 N1 C7 N2 176.72(11) . . . . ?
C2 N2 C7 N1 0.8(2) . . . . ?
C8 N2 C7 N1 -175.78(15) . . . . ?
C7 N2 C8 C9 -108.9(2) . . . . ?
C2 N2 C8 C9 75.1(2) . . . . ?
N2 C8 C9 C14 -111.03(19) . . . . ?
N2 C8 C9 C10 71.2(2) . . . . ?
C15 O1 C10 C11 -12.9(3) . . . . ?
C15 O1 C10 C9 166.25(16) . . . . ?
C14 C9 C10 O1 -176.81(16) . . . . ?
C8 C9 C10 O1 1.0(2) . . . . ?
C14 C9 C10 C11 2.4(3) . . . . ?
C8 C9 C10 C11 -179.84(17) . . . . ?
O1 C10 C11 C12 176.81(18) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C10 C11 C12 C13 0.3(3) . . . . ?
C11 C12 C13 C14 1.6(3) . . . . ?
C10 C9 C14 C13 -0.4(3) . . . . ?
C8 C9 C14 C13 -178.17(17) . . . . ?
C12 C13 C14 C9 -1.6(3) . . . . ?
C10 O1 C15 C16 -164.30(16) . . . . ?
O1 C15 C16 C17 175.40(16) . . . . ?
C15 C16 C17 C18 81.1(2) . . . . ?
C19 O2 C18 C17 179.57(16) . . . . ?
C16 C17 C18 O2 72.7(2) . . . . ?
C18 O2 C19 C24 0.5(3) . . . . ?
C18 O2 C19 C20 -178.31(17) . . . . ?
O2 C19 C20 C21 -179.09(17) . . . . ?
C24 C19 C20 C21 2.1(3) . . . . ?
O2 C19 C20 C25 6.0(2) . . . . ?
C24 C19 C20 C25 -172.91(17) . . . . ?
C19 C20 C21 C22 -1.7(3) . . . . ?
C25 C20 C21 C22 173.16(18) . . . . ?
C20 C21 C22 C23 0.0(3) . . . . ?
C21 C22 C23 C24 1.5(3) . . . . ?
C22 C23 C24 C19 -1.1(3) . . . . ?
O2 C19 C24 C23 -179.39(19) . . . . ?
C20 C19 C24 C23 -0.6(3) . . . . ?
C32 N3 C25 C20 -36.7(3) . . . . ?
C26 N3 C25 C20 149.65(17) . . . . ?
C21 C20 C25 N3 114.78(19) . . . . ?
C19 C20 C25 N3 -70.4(2) . . . . ?
C32 N3 C26 C27 0.48(19) . . . . ?
C25 N3 C26 C27 175.27(16) . . . . ?
C32 N3 C26 C31 -179.1(2) . . . . ?
C25 N3 C26 C31 -4.3(3) . . . . ?
N3 C26 C27 C28 -179.17(16) . . . . ?
C31 C26 C27 C28 0.5(3) . . . . ?
N3 C26 C27 N4 0.18(19) . . . . ?
C31 C26 C27 N4 179.82(16) . . . . ?
C32 N4 C27 C28 178.49(19) . . . . ?
Co1 N4 C27 C28 8.8(3) . . . . ?
C32 N4 C27 C26 -0.78(19) . . . . ?
Co1 N4 C27 C26 -170.43(12) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
N4 C27 C28 C29 -179.90(18) . . . . ?
C27 C28 C29 C30 0.7(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
N3 C26 C31 C30 179.36(19) . . . . ?
C27 C26 C31 C30 -0.2(3) . . . . ?
C27 N4 C32 N3 1.1(2) . . . . ?
Co1 N4 C32 N3 169.86(11) . . . . ?
C26 N3 C32 N4 -1.0(2) . . . . ?
C25 N3 C32 N4 -175.62(16) . . . . ?
O4' Co1 C33 O4 74(2) . . . . ?
O5 Co1 C33 O4 -68.01(13) 2_545 . . . ?
N4 Co1 C33 O4 60.89(13) . . . . ?
O3 Co1 C33 O4 -177.0(2) . . . . ?
N1 Co1 C33 O4 174.85(10) . . . . ?
O4' Co1 C33 O3 -109(2) . . . . ?
O5 Co1 C33 O3 109.00(12) 2_545 . . . ?
N4 Co1 C33 O3 -122.10(12) . . . . ?
N1 Co1 C33 O3 -8.14(16) . . . . ?
O4 Co1 C33 O3 177.0(2) . . . . ?
O4' Co1 C33 C34 -87(2) . . . . ?
O5 Co1 C33 C34 131.4(11) 2_545 . . . ?
N4 Co1 C33 C34 -99.7(11) . . . . ?
O3 Co1 C33 C34 22.4(10) . . . . ?
N1 Co1 C33 C34 14.3(11) . . . . ?
O4 Co1 C33 C34 -160.6(11) . . . . ?
O4 C33 O3 Co1 3.3(2) . . . . ?
C34 C33 O3 Co1 -176.32(16) . . . . ?
O4' Co1 O3 C33 18.4(7) . . . . ?
O5 Co1 O3 C33 -81.81(13) 2_545 . . . ?
N4 Co1 O3 C33 65.65(13) . . . . ?
N1 Co1 O3 C33 173.80(12) . . . . ?
O4 Co1 O3 C33 -1.70(12) . . . . ?
O3 C33 O4 Co1 -2.81(19) . . . . ?
C34 C33 O4 Co1 176.78(19) . . . . ?
O4' Co1 O4 C33 -23.1(7) . . . . ?
O5 Co1 O4 C33 116.84(13) 2_545 . . . ?
N4 Co1 O4 C33 -119.77(13) . . . . ?
O3 Co1 O4 C33 1.74(12) . . . . ?
N1 Co1 O4 C33 -11.7(2) . . . . ?
O5 Co1 O4' C33' 68.2(14) 2_545 . . . ?
N4 Co1 O4' C33' -165.5(14) . . . . ?
O3 Co1 O4' C33' -27.9(11) . . . . ?
N1 Co1 O4' C33' -61.8(15) . . . . ?
O4 Co1 O4' C33' 113.1(17) . . . . ?
C33 Co1 O4' C33' 27.0(16) . . . . ?
Co1 O4' C33' O3' 4(2) . . . . ?
Co1 O4' C33' C34 -174.2(8) . . . . ?
O4 C33 C34 C35 172.8(2) . . . . ?
O3 C33 C34 C35 -7.6(3) . . . . ?
Co1 C33 C34 C35 -28.0(12) . . . . ?
O4 C33 C34 C33' 151.3(16) . . . . ?
O3 C33 C34 C33' -29.1(15) . . . . ?
Co1 C33 C34 C33' -49.5(17) . . . . ?
O4' C33' C34 C35 -147.9(12) . . . . ?
O3' C33' C34 C35 34(3) . . . . ?
O4' C33' C34 C33 15.0(8) . . . . ?
O3' C33' C34 C33 -163(4) . . . . ?
C33 C34 C35 C36 -178.30(19) . . . . ?
C33' C34 C35 C36 -167.9(7) . . . . ?
Co1 O5 C36 O6 2.4(3) 2 . . . ?
Co1 O5 C36 C35 -179.27(12) 2 . . . ?
C34 C35 C36 O6 156.5(2) . . . . ?
C34 C35 C36 O5 -22.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.044
####################################################################### 
# 
# 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_n100927a
_database_code_depnum_ccdc_archive 'CCDC 2350977'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.2-beta
(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 H24 N6 O8 Zn'
_chemical_formula_sum            'C29 H24 N6 O8 Zn'
_chemical_formula_weight         649.91
_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'
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'
Zn Zn 0.2839 1.4301 '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                   15.6033(15)
_cell_length_b                   8.6510(8)
_cell_length_c                   20.8418(18)
_cell_angle_alpha                90
_cell_angle_beta                 101.0230(10)
_cell_angle_gamma                90
_cell_volume                     2761.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6580
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.03
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.870
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6584
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1300 before and 0.0400 after correction.
The Ratio of minimum to maximum transmission is 0.8829.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13570
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.556
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4230
_reflns_number_total             4871
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4871
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+1.8473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C15(H15A,H15B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Zn1 Zn 0.26202(2) -0.23941(3) 0.49010(2) 0.02267(8) Uani 1 1 d . . . . .
O1 O 0.29046(9) 0.08508(17) 0.28520(7) 0.0287(3) Uani 1 1 d . . . . .
O2 O 0.14534(9) 0.11953(18) 0.27976(7) 0.0297(3) Uani 1 1 d . . . . .
O3 O 0.20838(13) -0.2783(3) 0.60440(9) 0.0634(6) Uani 1 1 d . . . . .
O4 O 0.33568(11) -0.2858(2) 0.57943(8) 0.0469(5) Uani 1 1 d . . . . .
O5 O 0.31828(11) -0.3574(2) 0.67536(8) 0.0479(5) Uani 1 1 d . . . . .
O6 O 0.30949(10) -0.40967(19) 0.42433(8) 0.0384(4) Uani 1 1 d . . . . .
O7 O 0.21436(9) -0.47543(18) 0.48130(8) 0.0339(4) Uani 1 1 d . . . . .
O8 O 0.25678(10) -0.64574(18) 0.41675(8) 0.0386(4) Uani 1 1 d . . . . .
N1 N 0.34421(11) -0.0762(2) 0.46590(8) 0.0255(4) Uani 1 1 d . . . . .
N2 N 0.42336(10) 0.0608(2) 0.40773(8) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.06237(10) 0.05078(18) 0.39941(8) 0.0205(4) Uani 1 1 d . . . . .
N4 N 0.14968(10) -0.12651(19) 0.45603(8) 0.0211(4) Uani 1 1 d . . . . .
N5 N 0.28588(12) -0.3076(2) 0.62017(8) 0.0288(4) Uani 1 1 d . . . . .
N6 N 0.26109(10) -0.5154(2) 0.44002(8) 0.0256(4) Uani 1 1 d . . . . .
C1 C 0.37538(12) 0.0554(2) 0.50199(10) 0.0243(4) Uani 1 1 d . . . . .
C2 C 0.42640(12) 0.1419(2) 0.46588(10) 0.0247(4) Uani 1 1 d . . . . .
C3 C 0.46910(14) 0.2770(2) 0.49045(11) 0.0308(5) Uani 1 1 d . . . . .
H3 H 0.503518 0.332775 0.466833 0.037 Uiso 1 1 calc R . . . .
C4 C 0.45776(16) 0.3239(3) 0.55166(12) 0.0371(5) Uani 1 1 d . . . . .
H4 H 0.485657 0.413135 0.569736 0.044 Uiso 1 1 calc R . . . .
C5 C 0.40534(16) 0.2408(3) 0.58740(12) 0.0353(5) Uani 1 1 d . . . . .
H5 H 0.398460 0.277431 0.628055 0.042 Uiso 1 1 calc R . . . .
C6 C 0.36355(13) 0.1051(2) 0.56336(10) 0.0282(5) Uani 1 1 d . . . . .
H6 H 0.329177 0.049734 0.587168 0.034 Uiso 1 1 calc R . . . .
C7 C 0.37470(13) -0.0664(2) 0.41101(10) 0.0265(5) Uani 1 1 d . . . . .
H7 H 0.363613 -0.140073 0.377965 0.032 Uiso 1 1 calc R . . . .
C8 C 0.46140(13) 0.1079(3) 0.35104(10) 0.0291(5) Uani 1 1 d . . . . .
H8A H 0.459434 0.020756 0.321485 0.035 Uiso 1 1 calc R . . . .
H8B H 0.522216 0.135096 0.366151 0.035 Uiso 1 1 calc R . . . .
C9 C 0.41439(13) 0.2438(2) 0.31394(10) 0.0259(5) Uani 1 1 d . . . . .
C10 C 0.32708(13) 0.2299(2) 0.28144(10) 0.0247(4) Uani 1 1 d . . . . .
C11 C 0.28321(14) 0.3556(3) 0.24885(10) 0.0305(5) Uani 1 1 d . . . . .
H11 H 0.224800 0.346805 0.228844 0.037 Uiso 1 1 calc R . . . .
C12 C 0.32731(15) 0.4942(3) 0.24642(11) 0.0350(5) Uani 1 1 d . . . . .
H12 H 0.298245 0.578008 0.224217 0.042 Uiso 1 1 calc R . . . .
C13 C 0.41418(16) 0.5094(3) 0.27668(11) 0.0359(5) Uani 1 1 d . . . . .
H13 H 0.443589 0.602094 0.274382 0.043 Uiso 1 1 calc R . . . .
C14 C 0.45680(14) 0.3836(3) 0.31060(10) 0.0307(5) Uani 1 1 d . . . . .
H14 H 0.514812 0.393748 0.331397 0.037 Uiso 1 1 calc R . . . .
C15 C 0.20852(13) 0.0566(3) 0.24579(10) 0.0304(5) Uani 1 1 d . . . . .
H15A H 0.199358 -0.053572 0.239083 0.036 Uiso 1 1 calc R . . . .
H15B H 0.204352 0.106035 0.203532 0.036 Uiso 1 1 calc R . . . .
C16 C 0.05878(13) 0.1149(2) 0.24956(9) 0.0226(4) Uani 1 1 d . . . . .
C17 C 0.00035(13) 0.1561(2) 0.29030(9) 0.0226(4) Uani 1 1 d . . . . .
C18 C -0.08861(13) 0.1600(2) 0.26416(10) 0.0278(5) Uani 1 1 d . . . . .
H18 H -0.127714 0.188706 0.290548 0.033 Uiso 1 1 calc R . . . .
C19 C -0.11984(14) 0.1214(2) 0.19916(10) 0.0294(5) Uani 1 1 d . . . . .
H19 H -0.179420 0.124306 0.182098 0.035 Uiso 1 1 calc R . . . .
C20 C -0.06142(14) 0.0787(2) 0.16009(10) 0.0270(5) Uani 1 1 d . . . . .
H20 H -0.082233 0.052182 0.116656 0.032 Uiso 1 1 calc R . . . .
C21 C 0.02813(13) 0.0747(2) 0.18477(10) 0.0260(5) Uani 1 1 d . . . . .
H21 H 0.066846 0.045467 0.158154 0.031 Uiso 1 1 calc R . . . .
C22 C 0.03533(14) 0.1920(2) 0.36130(9) 0.0238(4) Uani 1 1 d . . . . .
H22A H 0.084964 0.261021 0.364575 0.029 Uiso 1 1 calc R . . . .
H22B H -0.009367 0.244573 0.379613 0.029 Uiso 1 1 calc R . . . .
C23 C 0.00754(13) -0.0570(2) 0.42035(9) 0.0209(4) Uani 1 1 d . . . . .
C24 C 0.06289(12) -0.1662(2) 0.45684(9) 0.0207(4) Uani 1 1 d . . . . .
C25 C 0.02856(13) -0.2887(2) 0.48769(10) 0.0231(4) Uani 1 1 d . . . . .
H25 H 0.064609 -0.360802 0.512697 0.028 Uiso 1 1 calc R . . . .
C26 C -0.06173(14) -0.2980(2) 0.47934(10) 0.0274(5) Uani 1 1 d . . . . .
H26 H -0.086522 -0.378343 0.499150 0.033 Uiso 1 1 calc R . . . .
C27 C -0.11678(14) -0.1892(3) 0.44176(10) 0.0281(5) Uani 1 1 d . . . . .
H27 H -0.176971 -0.200458 0.436695 0.034 Uiso 1 1 calc R . . . .
C28 C -0.08329(13) -0.0656(2) 0.41213(10) 0.0249(4) Uani 1 1 d . . . . .
H28 H -0.119421 0.007783 0.388024 0.030 Uiso 1 1 calc R . . . .
C29 C 0.14514(13) 0.0041(2) 0.42157(9) 0.0210(4) Uani 1 1 d . . . . .
H29 H 0.193876 0.057348 0.413682 0.025 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
Zn1 O4 2.0322(17) . ?
Zn1 O6 2.2327(17) . ?
Zn1 O7 2.1688(16) . ?
Zn1 N1 2.0348(17) . ?
Zn1 N4 2.0137(16) . ?
O1 C10 1.386(3) . ?
O1 C15 1.403(2) . ?
O2 C15 1.427(2) . ?
O2 C16 1.377(2) . ?
O3 N5 1.218(3) . ?
O4 N5 1.270(2) . ?
O5 N5 1.242(2) . ?
O6 N6 1.268(2) . ?
O7 N6 1.277(2) . ?
O8 N6 1.225(2) . ?
N1 C1 1.400(3) . ?
N1 C7 1.323(3) . ?
N2 C2 1.393(3) . ?
N2 C7 1.346(3) . ?
N2 C8 1.477(3) . ?
N3 C22 1.474(2) . ?
N3 C23 1.391(2) . ?
N3 C29 1.348(2) . ?
N4 C24 1.400(2) . ?
N4 C29 1.334(2) . ?
C1 C2 1.410(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.405(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.517(3) . ?
C9 C10 1.406(3) . ?
C9 C14 1.387(3) . ?
C10 C11 1.391(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.395(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.405(3) . ?
C16 C21 1.388(3) . ?
C17 C18 1.391(3) . ?
C17 C22 1.508(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.390(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.394(3) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.402(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.398(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.388(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.407(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(3) . ?
C28 H28 0.9300 . ?
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
O4 Zn1 O6 103.68(7) . . ?
O4 Zn1 O7 90.94(7) . . ?
O4 Zn1 N1 95.23(7) . . ?
O7 Zn1 O6 58.38(6) . . ?
N1 Zn1 O6 90.39(6) . . ?
N1 Zn1 O7 148.71(6) . . ?
N4 Zn1 O4 136.10(7) . . ?
N4 Zn1 O6 118.17(6) . . ?
N4 Zn1 O7 99.53(6) . . ?
N4 Zn1 N1 97.09(7) . . ?
C10 O1 C15 117.72(17) . . ?
C16 O2 C15 118.19(15) . . ?
N5 O4 Zn1 109.31(14) . . ?
N6 O6 Zn1 91.92(12) . . ?
N6 O7 Zn1 94.64(11) . . ?
C1 N1 Zn1 127.02(14) . . ?
C7 N1 Zn1 127.35(15) . . ?
C7 N1 C1 105.50(17) . . ?
C2 N2 C8 127.21(17) . . ?
C7 N2 C2 107.06(17) . . ?
C7 N2 C8 125.64(18) . . ?
C23 N3 C22 126.50(16) . . ?
C29 N3 C22 126.13(17) . . ?
C29 N3 C23 107.36(16) . . ?
C24 N4 Zn1 130.94(13) . . ?
C29 N4 Zn1 123.64(13) . . ?
C29 N4 C24 105.23(16) . . ?
O3 N5 O4 119.45(19) . . ?
O3 N5 O5 122.0(2) . . ?
O5 N5 O4 118.57(19) . . ?
O6 N6 O7 115.06(17) . . ?
O8 N6 O6 123.53(18) . . ?
O8 N6 O7 121.38(17) . . ?
N1 C1 C2 108.56(18) . . ?
C6 C1 N1 130.55(19) . . ?
C6 C1 C2 120.89(19) . . ?
N2 C2 C1 105.56(17) . . ?
C3 C2 N2 132.56(19) . . ?
C3 C2 C1 121.86(19) . . ?
C2 C3 H3 121.7 . . ?
C4 C3 C2 116.7(2) . . ?
C4 C3 H3 121.7 . . ?
C3 C4 H4 119.0 . . ?
C3 C4 C5 122.0(2) . . ?
C5 C4 H4 119.0 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 121.4 . . ?
C5 C6 C1 117.1(2) . . ?
C5 C6 H6 121.4 . . ?
N1 C7 N2 113.31(19) . . ?
N1 C7 H7 123.3 . . ?
N2 C7 H7 123.3 . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
N2 C8 C9 113.09(17) . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 120.61(19) . . ?
C14 C9 C8 120.85(19) . . ?
C14 C9 C10 118.5(2) . . ?
O1 C10 C9 114.95(18) . . ?
O1 C10 C11 124.38(19) . . ?
C11 C10 C9 120.7(2) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(2) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.1(2) . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 121.3(2) . . ?
C9 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O1 C15 O2 106.34(16) . . ?
O1 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
O2 C15 H15A 110.5 . . ?
O2 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
O2 C16 C17 114.16(17) . . ?
O2 C16 C21 125.26(18) . . ?
C21 C16 C17 120.58(18) . . ?
C16 C17 C22 119.34(17) . . ?
C18 C17 C16 118.91(18) . . ?
C18 C17 C22 121.74(18) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.35(19) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 119.5 . . ?
C19 C20 C21 121.06(19) . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 119.2(2) . . ?
C16 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
N3 C22 C17 111.76(16) . . ?
N3 C22 H22A 109.3 . . ?
N3 C22 H22B 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 107.9 . . ?
N3 C23 C24 105.66(16) . . ?
N3 C23 C28 131.88(18) . . ?
C28 C23 C24 122.43(18) . . ?
N4 C24 C23 108.96(17) . . ?
C25 C24 N4 130.40(18) . . ?
C25 C24 C23 120.64(18) . . ?
C24 C25 H25 121.5 . . ?
C26 C25 C24 117.06(19) . . ?
C26 C25 H25 121.5 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.9(2) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.46(19) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 H28 121.7 . . ?
C27 C28 C23 116.51(19) . . ?
C27 C28 H28 121.7 . . ?
N3 C29 H29 123.6 . . ?
N4 C29 N3 112.77(17) . . ?
N4 C29 H29 123.6 . . ?

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
Zn1 O4 N5 O3 -9.9(3) . . . . ?
Zn1 O4 N5 O5 170.63(16) . . . . ?
Zn1 O6 N6 O7 -0.01(16) . . . . ?
Zn1 O6 N6 O8 178.25(16) . . . . ?
Zn1 O7 N6 O6 0.01(16) . . . . ?
Zn1 O7 N6 O8 -178.29(15) . . . . ?
Zn1 N1 C1 C2 -176.59(13) . . . . ?
Zn1 N1 C1 C6 3.9(3) . . . . ?
Zn1 N1 C7 N2 175.86(13) . . . . ?
Zn1 N4 C24 C23 -173.40(13) . . . . ?
Zn1 N4 C24 C25 7.7(3) . . . . ?
Zn1 N4 C29 N3 174.63(12) . . . . ?
O1 C10 C11 C12 -177.89(19) . . . . ?
O2 C16 C17 C18 178.04(18) . . . . ?
O2 C16 C17 C22 -3.1(3) . . . . ?
O2 C16 C21 C20 -178.42(19) . . . . ?
N1 C1 C2 N2 1.1(2) . . . . ?
N1 C1 C2 C3 -177.55(18) . . . . ?
N1 C1 C6 C5 178.3(2) . . . . ?
N2 C2 C3 C4 -179.3(2) . . . . ?
N2 C8 C9 C10 -64.7(3) . . . . ?
N2 C8 C9 C14 116.1(2) . . . . ?
N3 C23 C24 N4 -1.7(2) . . . . ?
N3 C23 C24 C25 177.31(17) . . . . ?
N3 C23 C28 C27 -178.13(19) . . . . ?
N4 C24 C25 C26 -179.98(19) . . . . ?
C1 N1 C7 N2 -0.1(2) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C2 N2 C7 N1 0.8(2) . . . . ?
C2 N2 C8 C9 -69.9(2) . . . . ?
C2 C1 C6 C5 -1.1(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C6 C1 C2 N2 -179.38(17) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C7 N1 C1 C2 -0.6(2) . . . . ?
C7 N1 C1 C6 179.9(2) . . . . ?
C7 N2 C2 C1 -1.1(2) . . . . ?
C7 N2 C2 C3 177.3(2) . . . . ?
C7 N2 C8 C9 106.2(2) . . . . ?
C8 N2 C2 C1 175.60(17) . . . . ?
C8 N2 C2 C3 -6.0(3) . . . . ?
C8 N2 C7 N1 -176.01(17) . . . . ?
C8 C9 C10 O1 -1.4(3) . . . . ?
C8 C9 C10 C11 178.32(19) . . . . ?
C8 C9 C14 C13 -179.9(2) . . . . ?
C9 C10 C11 C12 2.4(3) . . . . ?
C10 O1 C15 O2 -82.1(2) . . . . ?
C10 C9 C14 C13 0.9(3) . . . . ?
C10 C11 C12 C13 -0.7(3) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
C14 C9 C10 O1 177.80(18) . . . . ?
C14 C9 C10 C11 -2.5(3) . . . . ?
C15 O1 C10 C9 -170.46(17) . . . . ?
C15 O1 C10 C11 9.9(3) . . . . ?
C15 O2 C16 C17 170.27(18) . . . . ?
C15 O2 C16 C21 -10.0(3) . . . . ?
C16 O2 C15 O1 176.28(16) . . . . ?
C16 C17 C18 C19 1.0(3) . . . . ?
C16 C17 C22 N3 -74.4(2) . . . . ?
C17 C16 C21 C20 1.3(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C17 C22 N3 104.5(2) . . . . ?
C18 C19 C20 C21 -0.4(3) . . . . ?
C19 C20 C21 C16 -0.2(3) . . . . ?
C21 C16 C17 C18 -1.7(3) . . . . ?
C21 C16 C17 C22 177.14(18) . . . . ?
C22 N3 C23 C24 -177.50(17) . . . . ?
C22 N3 C23 C28 0.5(3) . . . . ?
C22 N3 C29 N4 178.45(17) . . . . ?
C22 C17 C18 C19 -177.78(19) . . . . ?
C23 N3 C22 C17 -76.1(2) . . . . ?
C23 N3 C29 N4 -0.3(2) . . . . ?
C23 C24 C25 C26 1.2(3) . . . . ?
C24 N4 C29 N3 -0.8(2) . . . . ?
C24 C23 C28 C27 -0.4(3) . . . . ?
C24 C25 C26 C27 -0.2(3) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C26 C27 C28 C23 1.4(3) . . . . ?
C28 C23 C24 N4 180.00(17) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C29 N3 C22 C17 105.4(2) . . . . ?
C29 N3 C23 C24 1.2(2) . . . . ?
C29 N3 C23 C28 179.3(2) . . . . ?
C29 N4 C24 C23 1.6(2) . . . . ?
C29 N4 C24 C25 -177.4(2) . . . . ?

_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_n100621b
_database_code_depnum_ccdc_archive 'CCDC 2350978'
loop_
_audit_author_name
_audit_author_address
'Qingxiang Liu'
;Tianjin Normal University
China
;
_audit_update_record             
;
2024-04-25 deposited with the CCDC.	2024-08-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-15
_audit_creation_method           
;
Olex2 1.2-beta
(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         '2(C31 H28 N6 Ni O8)'
_chemical_formula_sum            'C62 H56 N12 Ni2 O16'
_chemical_formula_weight         1342.60
_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'
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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.8426(4)
_cell_length_b                   11.9237(6)
_cell_length_c                   16.4450(9)
_cell_angle_alpha                89.7910(10)
_cell_angle_beta                 87.6870(10)
_cell_angle_gamma                73.4870(10)
_cell_volume                     1473.14(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5527
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.965
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0617 before and 0.0237 after correction.
The Ratio of minimum to maximum transmission is 0.8888.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0132
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7387
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_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                4709
_reflns_number_total             5099
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.8444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0689
_refine_ls_wR_factor_ref         0.0704
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C8(H8A,H8B), C17(H17A,H17B), C16(H16A,H16B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C31(H31), C14(H14), C13(H13), C5(H5), C27(H27), C4(H4),
 C11(H11), C12(H12), C7(H7), C20(H20), C28(H28), C30(H30), C23(H23), C22(H22),
 C21(H21), C29(H29)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Ni1 Ni 0.28574(3) 0.93091(2) 0.24633(2) 0.02024(8) Uani 1 1 d . . . . .
O1 O 0.72248(16) 0.51735(10) 0.11421(7) 0.0257(3) Uani 1 1 d . . . . .
O3 O 0.19968(16) 0.78660(11) 0.28057(8) 0.0296(3) Uani 1 1 d . . . . .
O2 O 0.80867(16) 0.56939(11) 0.35472(8) 0.0288(3) Uani 1 1 d . . . . .
N3 N 0.63801(18) 0.81006(12) 0.42957(9) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.04027(16) 0.91773(11) 0.20290(8) 0.0292(3) Uani 1 1 d . . . . .
O5 O -0.05842(18) 0.77201(13) 0.24356(9) 0.0409(4) Uani 1 1 d . . . . .
N1 N 0.42710(18) 0.86904(12) 0.14277(8) 0.0199(3) Uani 1 1 d . . . . .
O6 O 0.24572(18) 1.10515(11) 0.21863(8) 0.0320(3) Uani 1 1 d . . . . .
C6 C 0.4836(2) 0.85183(15) -0.07619(10) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.568391 0.807425 -0.113318 0.030 Uiso 1 1 calc R . . . .
N2 N 0.63335(18) 0.76639(12) 0.05345(9) 0.0212(3) Uani 1 1 d . . . . .
N5 N 0.0550(2) 0.82371(13) 0.24233(9) 0.0278(3) Uani 1 1 d . . . . .
N4 N 0.48416(18) 0.90038(12) 0.32532(9) 0.0221(3) Uani 1 1 d . . . . .
O7 O 0.12258(18) 1.06570(13) 0.33042(8) 0.0378(3) Uani 1 1 d . . . . .
C3 C 0.2232(2) 0.98741(15) 0.03793(11) 0.0224(4) Uani 1 1 d . . . . .
H3 H 0.137972 1.031951 0.074823 0.027 Uiso 1 1 calc R . . . .
C24 C 0.7199(2) 0.71589(16) 0.48603(11) 0.0260(4) Uani 1 1 d . . . . .
H24A H 0.653449 0.658561 0.487092 0.031 Uiso 1 1 calc R . . . .
H24B H 0.713075 0.748338 0.540473 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7778(2) 0.57695(15) -0.01716(11) 0.0230(4) Uani 1 1 d . . . . .
C1 C 0.5000(2) 0.83725(14) 0.00762(10) 0.0214(3) Uani 1 1 d . . . . .
C26 C 0.5723(2) 0.97491(15) 0.35878(10) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.3724(2) 0.90222(14) 0.06413(10) 0.0198(3) Uani 1 1 d . . . . .
C31 C 0.5282(2) 0.80462(15) 0.36980(10) 0.0236(4) Uani 1 1 d . . . . .
H31 H 0.487427 0.739926 0.360692 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7980(2) 0.55738(16) -0.10050(11) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.825166 0.613252 -0.134219 0.033 Uiso 1 1 calc R . . . .
C13 C 0.7783(2) 0.45494(17) -0.13446(12) 0.0302(4) Uani 1 1 d . . . . .
H13 H 0.791562 0.442603 -0.190448 0.036 Uiso 1 1 calc R . . . .
C25 C 0.6681(2) 0.91884(15) 0.42475(10) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.8013(2) 0.68657(15) 0.02091(11) 0.0242(4) Uani 1 1 d . . . . .
H8A H 0.883436 0.664600 0.064627 0.029 Uiso 1 1 calc R . . . .
H8B H 0.853715 0.727419 -0.019659 0.029 Uiso 1 1 calc R . . . .
C5 C 0.3342(2) 0.93597(16) -0.10101(11) 0.0266(4) Uani 1 1 d . . . . .
H5 H 0.317685 0.948404 -0.156359 0.032 Uiso 1 1 calc R . . . .
C27 C 0.5741(2) 1.08778(16) 0.33802(11) 0.0275(4) Uani 1 1 d . . . . .
H27 H 0.512588 1.126039 0.294029 0.033 Uiso 1 1 calc R . . . .
C10 C 0.7386(2) 0.49149(15) 0.03272(11) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.2074(2) 1.00286(16) -0.04483(11) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.109515 1.059359 -0.063893 0.031 Uiso 1 1 calc R . . . .
C11 C 0.7202(2) 0.38881(16) -0.00041(12) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.695615 0.331851 0.033094 0.032 Uiso 1 1 calc R . . . .
C12 C 0.7389(2) 0.37229(16) -0.08415(12) 0.0297(4) Uani 1 1 d . . . . .
H12 H 0.724606 0.304267 -0.106688 0.036 Uiso 1 1 calc R . . . .
C17 C 0.8410(3) 0.50777(16) 0.27859(12) 0.0308(4) Uani 1 1 d . . . . .
H17A H 0.930828 0.433344 0.284094 0.037 Uiso 1 1 calc R . . . .
H17B H 0.883760 0.553134 0.237624 0.037 Uiso 1 1 calc R . . . .
C19 C 0.9117(2) 0.65611(15) 0.46211(11) 0.0250(4) Uani 1 1 d . . . . .
C7 C 0.5832(2) 0.78947(14) 0.13243(10) 0.0210(3) Uani 1 1 d . . . . .
H7 H 0.651321 0.753212 0.175248 0.025 Uiso 1 1 calc R . . . .
C20 C 1.0494(2) 0.67147(16) 0.50729(12) 0.0290(4) Uani 1 1 d . . . . .
H20 H 1.023070 0.718793 0.553588 0.035 Uiso 1 1 calc R . . . .
C18 C 0.9530(2) 0.58267(15) 0.39371(11) 0.0263(4) Uani 1 1 d . . . . .
C28 C 0.6713(3) 1.14083(17) 0.38557(13) 0.0338(4) Uani 1 1 d . . . . .
H28 H 0.676262 1.215865 0.372614 0.041 Uiso 1 1 calc R . . . .
C30 C 0.7638(2) 0.97235(16) 0.47330(11) 0.0282(4) Uani 1 1 d . . . . .
H30 H 0.825476 0.934422 0.517365 0.034 Uiso 1 1 calc R . . . .
C23 C 1.1296(2) 0.52772(16) 0.37059(12) 0.0308(4) Uani 1 1 d . . . . .
H23 H 1.157119 0.478932 0.325033 0.037 Uiso 1 1 calc R . . . .
C16 C 0.6689(3) 0.48803(16) 0.25354(11) 0.0295(4) Uani 1 1 d . . . . .
H16A H 0.576980 0.562283 0.253567 0.035 Uiso 1 1 calc R . . . .
H16B H 0.632239 0.437608 0.292758 0.035 Uiso 1 1 calc R . . . .
C15 C 0.6883(3) 0.43270(16) 0.16985(11) 0.0285(4) Uani 1 1 d . . . . .
H15A H 0.786235 0.361380 0.167425 0.034 Uiso 1 1 calc R . . . .
H15B H 0.580076 0.413931 0.156685 0.034 Uiso 1 1 calc R . . . .
C22 C 1.2642(2) 0.54630(17) 0.41600(12) 0.0323(4) Uani 1 1 d . . . . .
H22 H 1.382236 0.510360 0.400091 0.039 Uiso 1 1 calc R . . . .
C21 C 1.2266(3) 0.61685(17) 0.48413(12) 0.0323(4) Uani 1 1 d . . . . .
H21 H 1.318155 0.628020 0.514397 0.039 Uiso 1 1 calc R . . . .
C29 C 0.7624(3) 1.08461(17) 0.45258(13) 0.0342(4) Uani 1 1 d . . . . .
H29 H 0.823361 1.124069 0.483884 0.041 Uiso 1 1 calc R . . . .
N6 N 0.1502(3) 1.14241(15) 0.28302(11) 0.0428(4) Uani 1 1 d . . . . .
O8 O 0.0940(4) 1.24674(15) 0.29763(13) 0.0920(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.0870(12) . ?
Ni1 O4 2.1272(12) . ?
Ni1 N1 2.0164(14) . ?
Ni1 O6 2.0630(13) . ?
Ni1 N4 2.0197(14) . ?
Ni1 O7 2.1992(14) . ?
O1 C10 1.369(2) . ?
O1 C15 1.434(2) . ?
O3 N5 1.2841(19) . ?
O2 C17 1.431(2) . ?
O2 C18 1.370(2) . ?
N3 C24 1.472(2) . ?
N3 C31 1.346(2) . ?
N3 C25 1.384(2) . ?
O4 N5 1.2719(19) . ?
O5 N5 1.217(2) . ?
N1 C2 1.399(2) . ?
N1 C7 1.324(2) . ?
O6 N6 1.277(2) . ?
C6 H6 0.9300 . ?
C6 C1 1.395(2) . ?
C6 C5 1.383(3) . ?
N2 C1 1.390(2) . ?
N2 C8 1.470(2) . ?
N2 C7 1.348(2) . ?
N4 C26 1.398(2) . ?
N4 C31 1.322(2) . ?
O7 N6 1.259(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.396(2) . ?
C3 C4 1.379(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C19 1.507(2) . ?
C9 C14 1.386(3) . ?
C9 C8 1.512(2) . ?
C9 C10 1.399(2) . ?
C1 C2 1.398(2) . ?
C26 C25 1.401(2) . ?
C26 C27 1.391(2) . ?
C31 H31 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.396(3) . ?
C13 H13 0.9300 . ?
C13 C12 1.377(3) . ?
C25 C30 1.390(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 H5 0.9300 . ?
C5 C4 1.400(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(3) . ?
C10 C11 1.389(2) . ?
C4 H4 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C16 1.508(3) . ?
C19 C20 1.389(3) . ?
C19 C18 1.398(3) . ?
C7 H7 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.395(3) . ?
C18 C23 1.392(3) . ?
C28 H28 0.9300 . ?
C28 C29 1.400(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.385(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C15 1.512(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C22 H22 0.9300 . ?
C22 C21 1.374(3) . ?
C21 H21 0.9300 . ?
C29 H29 0.9300 . ?
N6 O8 1.217(2) . ?

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 Ni1 O4 61.49(5) . . ?
O3 Ni1 O7 101.03(5) . . ?
O4 Ni1 O7 86.01(5) . . ?
N1 Ni1 O3 100.37(5) . . ?
N1 Ni1 O4 94.60(5) . . ?
N1 Ni1 O6 95.45(5) . . ?
N1 Ni1 N4 100.03(6) . . ?
N1 Ni1 O7 155.92(5) . . ?
O6 Ni1 O3 153.47(5) . . ?
O6 Ni1 O4 96.28(5) . . ?
O6 Ni1 O7 60.63(5) . . ?
N4 Ni1 O3 95.35(5) . . ?
N4 Ni1 O4 154.65(5) . . ?
N4 Ni1 O6 102.75(5) . . ?
N4 Ni1 O7 88.86(5) . . ?
C10 O1 C15 118.57(13) . . ?
N5 O3 Ni1 92.50(9) . . ?
C18 O2 C17 117.65(14) . . ?
C31 N3 C24 126.69(15) . . ?
C31 N3 C25 106.93(14) . . ?
C25 N3 C24 126.27(14) . . ?
N5 O4 Ni1 91.01(9) . . ?
C2 N1 Ni1 125.10(11) . . ?
C7 N1 Ni1 129.73(12) . . ?
C7 N1 C2 105.15(14) . . ?
N6 O6 Ni1 94.38(11) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C5 C6 C1 116.32(16) . . ?
C1 N2 C8 125.80(14) . . ?
C7 N2 C1 107.11(14) . . ?
C7 N2 C8 127.01(14) . . ?
O4 N5 O3 114.91(14) . . ?
O5 N5 O3 122.24(15) . . ?
O5 N5 O4 122.85(15) . . ?
C26 N4 Ni1 131.30(11) . . ?
C31 N4 Ni1 122.13(12) . . ?
C31 N4 C26 105.12(14) . . ?
N6 O7 Ni1 88.63(10) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C4 C3 C2 117.32(16) . . ?
N3 C24 H24A 109.2 . . ?
N3 C24 H24B 109.2 . . ?
N3 C24 C19 112.15(14) . . ?
H24A C24 H24B 107.9 . . ?
C19 C24 H24A 109.2 . . ?
C19 C24 H24B 109.2 . . ?
C14 C9 C8 121.65(16) . . ?
C14 C9 C10 118.80(16) . . ?
C10 C9 C8 119.53(16) . . ?
C6 C1 C2 122.47(16) . . ?
N2 C1 C6 131.91(16) . . ?
N2 C1 C2 105.59(14) . . ?
N4 C26 C25 108.76(15) . . ?
C27 C26 N4 131.09(16) . . ?
C27 C26 C25 120.14(16) . . ?
C3 C2 N1 130.51(16) . . ?
C3 C2 C1 120.38(15) . . ?
C1 C2 N1 109.06(14) . . ?
N3 C31 H31 123.3 . . ?
N4 C31 N3 113.32(15) . . ?
N4 C31 H31 123.3 . . ?
C9 C14 H14 119.6 . . ?
C9 C14 C13 120.86(17) . . ?
C13 C14 H14 119.6 . . ?
C14 C13 H13 120.4 . . ?
C12 C13 C14 119.29(18) . . ?
C12 C13 H13 120.4 . . ?
N3 C25 C26 105.86(15) . . ?
N3 C25 C30 131.30(16) . . ?
C30 C25 C26 122.79(16) . . ?
N2 C8 C9 113.11(13) . . ?
N2 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.59(16) . . ?
C4 C5 H5 119.2 . . ?
C26 C27 H27 121.4 . . ?
C28 C27 C26 117.24(17) . . ?
C28 C27 H27 121.4 . . ?
O1 C10 C9 114.98(15) . . ?
O1 C10 C11 124.23(16) . . ?
C11 C10 C9 120.79(17) . . ?
C3 C4 C5 121.91(16) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.14(17) . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 121.11(17) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
O2 C17 H17A 110.0 . . ?
O2 C17 H17B 110.0 . . ?
O2 C17 C16 108.30(15) . . ?
H17A C17 H17B 108.4 . . ?
C16 C17 H17A 110.0 . . ?
C16 C17 H17B 110.0 . . ?
C20 C19 C24 121.27(17) . . ?
C20 C19 C18 119.00(17) . . ?
C18 C19 C24 119.73(16) . . ?
N1 C7 N2 113.07(15) . . ?
N1 C7 H7 123.5 . . ?
N2 C7 H7 123.5 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.85(18) . . ?
C21 C20 H20 119.6 . . ?
O2 C18 C19 114.90(16) . . ?
O2 C18 C23 124.81(17) . . ?
C23 C18 C19 120.27(17) . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.81(18) . . ?
C29 C28 H28 119.1 . . ?
C25 C30 H30 121.8 . . ?
C29 C30 C25 116.33(17) . . ?
C29 C30 H30 121.8 . . ?
C18 C23 H23 120.3 . . ?
C22 C23 C18 119.43(19) . . ?
C22 C23 H23 120.3 . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C17 C16 C15 111.48(15) . . ?
H16A C16 H16B 108.0 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
O1 C15 C16 106.19(14) . . ?
O1 C15 H15A 110.5 . . ?
O1 C15 H15B 110.5 . . ?
C16 C15 H15A 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C23 C22 H22 119.4 . . ?
C21 C22 C23 121.26(18) . . ?
C21 C22 H22 119.4 . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.16(18) . . ?
C22 C21 H21 120.4 . . ?
C28 C29 H29 119.2 . . ?
C30 C29 C28 121.65(17) . . ?
C30 C29 H29 119.2 . . ?
O7 N6 O6 116.36(15) . . ?
O8 N6 O6 120.8(2) . . ?
O8 N6 O7 122.82(19) . . ?

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
Ni1 O3 N5 O4 3.05(15) . . . . ?
Ni1 O3 N5 O5 -177.38(15) . . . . ?
Ni1 O4 N5 O3 -2.99(14) . . . . ?
Ni1 O4 N5 O5 177.45(16) . . . . ?
Ni1 N1 C2 C3 5.4(2) . . . . ?
Ni1 N1 C2 C1 -177.11(10) . . . . ?
Ni1 N1 C7 N2 177.22(10) . . . . ?
Ni1 O6 N6 O7 -0.60(18) . . . . ?
Ni1 O6 N6 O8 177.6(2) . . . . ?
Ni1 N4 C26 C25 165.66(12) . . . . ?
Ni1 N4 C26 C27 -13.0(3) . . . . ?
Ni1 N4 C31 N3 -167.74(11) . . . . ?
Ni1 O7 N6 O6 0.56(17) . . . . ?
Ni1 O7 N6 O8 -177.6(2) . . . . ?
O1 C10 C11 C12 179.80(15) . . . . ?
O2 C17 C16 C15 174.95(14) . . . . ?
O2 C18 C23 C22 -178.67(16) . . . . ?
N3 C24 C19 C20 108.88(18) . . . . ?
N3 C24 C19 C18 -71.8(2) . . . . ?
N3 C25 C30 C29 -178.02(18) . . . . ?
C6 C1 C2 N1 -179.25(14) . . . . ?
C6 C1 C2 C3 -1.5(2) . . . . ?
C6 C5 C4 C3 -0.9(3) . . . . ?
N2 C1 C2 N1 -1.09(17) . . . . ?
N2 C1 C2 C3 176.68(14) . . . . ?
N4 C26 C25 N3 0.72(18) . . . . ?
N4 C26 C25 C30 -177.02(16) . . . . ?
N4 C26 C27 C28 177.68(18) . . . . ?
C24 N3 C31 N4 -175.92(15) . . . . ?
C24 N3 C25 C26 175.71(15) . . . . ?
C24 N3 C25 C30 -6.8(3) . . . . ?
C24 C19 C20 C21 -179.25(16) . . . . ?
C24 C19 C18 O2 -1.7(2) . . . . ?
C24 C19 C18 C23 179.47(16) . . . . ?
C9 C14 C13 C12 -0.3(3) . . . . ?
C9 C10 C11 C12 -0.8(3) . . . . ?
C1 C6 C5 C4 0.2(2) . . . . ?
C1 N2 C8 C9 -74.4(2) . . . . ?
C1 N2 C7 N1 0.51(18) . . . . ?
C26 N4 C31 N3 -0.1(2) . . . . ?
C26 C25 C30 C29 -0.9(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C2 N1 C7 N2 -1.18(18) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C31 N3 C24 C19 101.6(2) . . . . ?
C31 N3 C25 C26 -0.74(18) . . . . ?
C31 N3 C25 C30 176.74(18) . . . . ?
C31 N4 C26 C25 -0.42(19) . . . . ?
C31 N4 C26 C27 -179.05(18) . . . . ?
C14 C9 C8 N2 109.92(18) . . . . ?
C14 C9 C10 O1 179.41(14) . . . . ?
C14 C9 C10 C11 0.0(2) . . . . ?
C14 C13 C12 C11 -0.6(3) . . . . ?
C25 N3 C24 C19 -74.2(2) . . . . ?
C25 N3 C31 N4 0.5(2) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C25 C30 C29 C28 -0.9(3) . . . . ?
C8 N2 C1 C6 1.4(3) . . . . ?
C8 N2 C1 C2 -176.54(14) . . . . ?
C8 N2 C7 N1 177.38(14) . . . . ?
C8 C9 C14 C13 179.11(16) . . . . ?
C8 C9 C10 O1 0.9(2) . . . . ?
C8 C9 C10 C11 -178.58(15) . . . . ?
C5 C6 C1 N2 -176.69(16) . . . . ?
C5 C6 C1 C2 0.9(2) . . . . ?
C27 C26 C25 N3 179.52(15) . . . . ?
C27 C26 C25 C30 1.8(3) . . . . ?
C27 C28 C29 C30 1.8(3) . . . . ?
C10 O1 C15 C16 -177.37(14) . . . . ?
C10 C9 C14 C13 0.6(2) . . . . ?
C10 C9 C8 N2 -71.6(2) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C4 C3 C2 N1 178.03(16) . . . . ?
C4 C3 C2 C1 0.8(2) . . . . ?
C17 O2 C18 C19 172.14(15) . . . . ?
C17 O2 C18 C23 -9.0(2) . . . . ?
C17 C16 C15 O1 -65.43(19) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C19 C18 C23 C22 0.1(3) . . . . ?
C7 N1 C2 C3 -176.09(17) . . . . ?
C7 N1 C2 C1 1.38(17) . . . . ?
C7 N2 C1 C6 178.29(17) . . . . ?
C7 N2 C1 C2 0.38(17) . . . . ?
C7 N2 C8 C9 109.25(19) . . . . ?
C20 C19 C18 O2 177.68(15) . . . . ?
C20 C19 C18 C23 -1.2(3) . . . . ?
C18 O2 C17 C16 171.56(14) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C18 C23 C22 C21 0.8(3) . . . . ?
C23 C22 C21 C20 -0.6(3) . . . . ?
C15 O1 C10 C9 -177.94(14) . . . . ?
C15 O1 C10 C11 1.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
