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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1418435'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 Cd N10 O7'
_chemical_formula_weight         927.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.5280(15)
_cell_length_b                   10.290(2)
_cell_length_c                   31.911(6)
_cell_angle_alpha                90.86(3)
_cell_angle_beta                 91.05(3)
_cell_angle_gamma                98.76(3)
_cell_volume                     2442.3(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31997
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0450
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.34
_reflns_number_total             12022
_reflns_number_gt                10518
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)²+0.0000P] 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         12022
_refine_ls_number_parameters     559
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0441
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1309
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.008
_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
Cd1 Cd 0.06214(2) 1.024596(15) 0.233598(5) 0.01997(7) Uani 1 1 d . . .
O1W O 0.3631(3) 1.09794(17) 0.25163(6) 0.0249(4) Uani 1 1 d D . .
H1WA H 0.4459 1.0660 0.2391 0.037 Uiso 1 1 d RD . .
H1WB H 0.3898 1.1561 0.2709 0.037 Uiso 1 1 d RD . .
O2W O -0.2344(3) 0.9547(2) 0.21498(6) 0.0341(4) Uani 1 1 d D . .
H2WA H -0.2607 0.8964 0.1958 0.051 Uiso 1 1 d RD . .
H2WB H -0.3174 0.9865 0.2274 0.051 Uiso 1 1 d RD . .
N5 N 0.2215(3) 0.4225(2) 0.04527(6) 0.0217(4) Uani 1 1 d . . .
N1 N 0.1174(3) 0.87423(19) 0.18130(6) 0.0204(4) Uani 1 1 d . . .
N6 N 0.0488(3) 0.86383(19) 0.28399(6) 0.0197(4) Uani 1 1 d . . .
N10 N -0.1113(3) 0.6284(2) 0.41909(6) 0.0293(5) Uani 1 1 d . . .
C21 C -0.0182(3) 0.6763(2) 0.34693(7) 0.0199(4) Uani 1 1 d . . .
C7 C 0.1887(3) 0.4651(2) 0.08521(7) 0.0199(4) Uani 1 1 d . . .
C26 C -0.0548(3) 0.3504(2) 0.34874(7) 0.0207(5) Uani 1 1 d . . .
N4 N 0.2142(3) 0.6377(2) 0.04376(6) 0.0232(4) Uani 1 1 d . . .
C3 C 0.1629(3) 0.6936(2) 0.11780(7) 0.0203(4) Uani 1 1 d . . .
C8 C 0.1597(3) 0.3723(2) 0.11932(6) 0.0182(4) Uani 1 1 d . . .
N3 N 0.3510(3) 0.5290(2) -0.10783(6) 0.0234(4) Uani 1 1 d . . .
H3A H 0.3721 0.5284 -0.1342 0.028 Uiso 1 1 calc R . .
C24 C -0.0635(3) 0.5832(2) 0.38063(7) 0.0220(5) Uani 1 1 d . . .
N9 N -0.1402(3) 0.4110(2) 0.42044(6) 0.0310(5) Uani 1 1 d . . .
H9B H -0.1628 0.3322 0.4296 0.037 Uiso 1 1 calc R . .
C6 C 0.1854(3) 0.5985(2) 0.08428(7) 0.0217(5) Uani 1 1 d . . .
C25 C -0.0819(4) 0.4472(3) 0.38101(7) 0.0238(5) Uani 1 1 d . . .
C20 C -0.0643(3) 0.6455(2) 0.30499(6) 0.0175(4) Uani 1 1 d . . .
H20A H -0.1178 0.5608 0.2973 0.021 Uiso 1 1 calc R . .
C13 C 0.2365(3) 0.5284(2) 0.02156(7) 0.0219(5) Uani 1 1 d . . .
C19 C -0.0307(3) 0.7402(2) 0.27492(7) 0.0189(4) Uani 1 1 d . . .
H19A H -0.0642 0.7178 0.2472 0.023 Uiso 1 1 calc R . .
C1 C 0.2309(3) 0.7883(2) 0.18646(7) 0.0213(5) Uani 1 1 d . . .
H1A H 0.2962 0.7906 0.2115 0.026 Uiso 1 1 calc R . .
C2 C 0.2562(3) 0.6952(2) 0.15610(7) 0.0214(5) Uani 1 1 d . . .
H2A H 0.3340 0.6349 0.1612 0.026 Uiso 1 1 calc R . .
C15 C 0.3163(4) 0.4157(3) -0.04308(7) 0.0250(5) Uani 1 1 d . . .
H15A H 0.3181 0.3389 -0.0282 0.030 Uiso 1 1 calc R . .
C16 C 0.3540(4) 0.4203(3) -0.08553(7) 0.0248(5) Uani 1 1 d . . .
H16A H 0.3822 0.3453 -0.0989 0.030 Uiso 1 1 calc R . .
C27 C 0.0785(3) 0.3791(2) 0.31915(7) 0.0200(4) Uani 1 1 d . . .
H27A H 0.1550 0.4591 0.3204 0.024 Uiso 1 1 calc R . .
C12 C 0.0425(3) 0.3865(2) 0.15215(7) 0.0196(4) Uani 1 1 d . . .
H12A H -0.0169 0.4593 0.1535 0.024 Uiso 1 1 calc R . .
C9 C 0.2480(3) 0.2623(2) 0.11992(7) 0.0211(5) Uani 1 1 d . . .
H9A H 0.3256 0.2477 0.0986 0.025 Uiso 1 1 calc R . .
C31 C -0.1550(4) 0.5230(3) 0.44191(7) 0.0315(6) Uani 1 1 d . . .
C14 C 0.2756(3) 0.5295(3) -0.02337(7) 0.0221(5) Uani 1 1 d . . .
C18 C 0.2755(4) 0.6422(3) -0.04683(7) 0.0269(5) Uani 1 1 d . . .
H18A H 0.2490 0.7190 -0.0344 0.032 Uiso 1 1 calc R . .
C4 C 0.0478(4) 0.7855(2) 0.11203(7) 0.0250(5) Uani 1 1 d . . .
H4A H -0.0149 0.7883 0.0868 0.030 Uiso 1 1 calc R . .
C5 C 0.0274(4) 0.8731(2) 0.14454(7) 0.0253(5) Uani 1 1 d . . .
H5A H -0.0517 0.9333 0.1407 0.030 Uiso 1 1 calc R . .
C30 C -0.1623(4) 0.2274(3) 0.34569(8) 0.0268(5) Uani 1 1 d . . .
H30A H -0.2505 0.2032 0.3653 0.032 Uiso 1 1 calc R . .
C23 C 0.0960(4) 0.8939(2) 0.32411(8) 0.0253(5) Uani 1 1 d . . .
H23A H 0.1520 0.9788 0.3307 0.030 Uiso 1 1 calc R . .
C17 C 0.3151(4) 0.6388(3) -0.08887(7) 0.0269(5) Uani 1 1 d . . .
H17A H 0.3168 0.7147 -0.1044 0.032 Uiso 1 1 calc R . .
C22 C 0.0653(4) 0.8047(2) 0.35614(7) 0.0245(5) Uani 1 1 d . . .
H22A H 0.0999 0.8299 0.3836 0.029 Uiso 1 1 calc R . .
N8 N -0.3462(4) 0.5407(3) 0.56651(7) 0.0412(6) Uani 1 1 d . . .
C34 C -0.3421(5) 0.4256(4) 0.54723(9) 0.0484(9) Uani 1 1 d . . .
H34A H -0.3840 0.3490 0.5614 0.058 Uiso 1 1 calc R . .
C32 C -0.2174(4) 0.5273(3) 0.48543(7) 0.0352(7) Uani 1 1 d . . .
C35 C -0.2828(5) 0.6505(4) 0.54602(9) 0.0466(8) Uani 1 1 d . . .
H35A H -0.2828 0.7317 0.5592 0.056 Uiso 1 1 calc R . .
C36 C -0.2166(5) 0.6460(4) 0.50548(9) 0.0460(8) Uani 1 1 d . . .
H36A H -0.1720 0.7236 0.4921 0.055 Uiso 1 1 calc R . .
C33 C -0.2783(5) 0.4141(4) 0.50712(9) 0.0440(8) Uani 1 1 d . . .
H33A H -0.2765 0.3317 0.4949 0.053 Uiso 1 1 calc R . .
O5 O 0.4911(2) 0.38250(17) 0.36381(5) 0.0235(4) Uani 1 1 d . . .
H5B H 0.4775 0.4235 0.3855 0.035 Uiso 1 1 calc R . .
O2 O 0.5115(2) 0.89062(17) 0.27211(6) 0.0263(4) Uani 1 1 d . . .
O3 O 0.5955(3) 0.51716(19) 0.18446(5) 0.0299(4) Uani 1 1 d . . .
O4 O 0.5631(3) 0.31344(18) 0.20900(5) 0.0264(4) Uani 1 1 d . . .
O1 O 0.5265(3) 0.87724(18) 0.34163(6) 0.0314(4) Uani 1 1 d . . .
C39 C 0.5326(3) 0.6252(2) 0.26099(7) 0.0180(4) Uani 1 1 d . . .
H39A H 0.5384 0.6780 0.2375 0.022 Uiso 1 1 calc R . .
C44 C 0.5677(3) 0.4314(2) 0.21417(6) 0.0184(4) Uani 1 1 d . . .
C37 C 0.5177(3) 0.8269(2) 0.30535(8) 0.0219(5) Uani 1 1 d . . .
C40 C 0.5421(3) 0.4921(2) 0.25657(6) 0.0162(4) Uani 1 1 d . . .
C38 C 0.5145(3) 0.6799(2) 0.30058(7) 0.0169(4) Uani 1 1 d . . .
C41 C 0.5311(3) 0.4120(2) 0.29157(6) 0.0170(4) Uani 1 1 d . . .
H41A H 0.5394 0.3231 0.2886 0.020 Uiso 1 1 calc R . .
C43 C 0.5025(3) 0.5996(2) 0.33569(6) 0.0178(4) Uani 1 1 d . . .
H43A H 0.4910 0.6361 0.3622 0.021 Uiso 1 1 calc R . .
C42 C 0.5076(3) 0.4658(2) 0.33124(6) 0.0178(4) Uani 1 1 d . . .
N7 N -0.0106(3) 0.17093(19) 0.28443(6) 0.0222(4) Uani 1 1 d . . .
C29 C -0.1371(4) 0.1424(2) 0.31354(8) 0.0248(5) Uani 1 1 d . . .
H29A H -0.2109 0.0612 0.3118 0.030 Uiso 1 1 calc R . .
C28 C 0.0959(3) 0.2879(2) 0.28805(7) 0.0221(5) Uani 1 1 d . . .
H28A H 0.1859 0.3083 0.2686 0.026 Uiso 1 1 calc R . .
N2 N 0.1030(3) 0.18756(19) 0.18317(6) 0.0211(4) Uani 1 1 d . . .
C11 C 0.0156(3) 0.2921(2) 0.18244(7) 0.0213(5) Uani 1 1 d . . .
H11A H -0.0666 0.3011 0.2033 0.026 Uiso 1 1 calc R . .
C10 C 0.2189(3) 0.1760(2) 0.15244(8) 0.0236(5) Uani 1 1 d . . .
H10A H 0.2832 0.1057 0.1532 0.028 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
Cd1 O2W 2.303(2) . ?
Cd1 N6 2.317(2) . ?
Cd1 N7 2.326(2) 1_565 ?
Cd1 N2 2.332(2) 1_565 ?
Cd1 O1W 2.335(2) . ?
Cd1 N1 2.344(2) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8501 . ?
N5 C13 1.328(3) . ?
N5 C7 1.380(3) . ?
N1 C1 1.330(3) . ?
N1 C5 1.343(3) . ?
N6 C23 1.341(3) . ?
N6 C19 1.346(3) . ?
N10 C31 1.319(4) . ?
N10 C24 1.379(3) . ?
C21 C20 1.396(3) . ?
C21 C22 1.398(3) . ?
C21 C24 1.461(3) . ?
C7 C6 1.378(3) . ?
C7 C8 1.456(3) . ?
C26 C27 1.392(3) . ?
C26 C30 1.395(3) . ?
C26 C25 1.461(3) . ?
N4 C13 1.354(3) . ?
N4 C6 1.371(3) . ?
C3 C4 1.388(4) . ?
C3 C2 1.397(3) . ?
C3 C6 1.469(3) . ?
C8 C9 1.398(3) . ?
C8 C12 1.402(3) . ?
N3 C16 1.338(3) . ?
N3 C17 1.339(3) . ?
N3 H3A 0.8600 . ?
C24 C25 1.386(4) . ?
N9 C31 1.352(4) . ?
N9 C25 1.378(3) . ?
N9 H9B 0.8600 . ?
C20 C19 1.377(3) . ?
C20 H20A 0.9300 . ?
C13 C14 1.469(3) . ?
C19 H19A 0.9300 . ?
C1 C2 1.388(3) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C15 C16 1.389(3) . ?
C15 C14 1.398(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C27 C28 1.378(3) . ?
C27 H27A 0.9300 . ?
C12 C11 1.376(3) . ?
C12 H12A 0.9300 . ?
C9 C10 1.375(3) . ?
C9 H9A 0.9300 . ?
C31 C32 1.476(3) . ?
C14 C18 1.390(4) . ?
C18 C17 1.381(3) . ?
C18 H18A 0.9300 . ?
C4 C5 1.390(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C30 C29 1.373(3) . ?
C30 H30A 0.9300 . ?
C23 C22 1.383(4) . ?
C23 H23A 0.9300 . ?
C17 H17A 0.9300 . ?
C22 H22A 0.9300 . ?
N8 C34 1.331(5) . ?
N8 C35 1.342(5) . ?
C34 C33 1.385(4) . ?
C34 H34A 0.9300 . ?
C32 C36 1.370(5) . ?
C32 C33 1.385(5) . ?
C35 C36 1.397(4) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C33 H33A 0.9300 . ?
O5 C42 1.352(3) . ?
O5 H5B 0.8200 . ?
O2 C37 1.259(3) . ?
O3 C44 1.303(3) . ?
O4 C44 1.218(3) . ?
O1 C37 1.257(3) . ?
C39 C40 1.388(3) . ?
C39 C38 1.393(3) . ?
C39 H39A 0.9300 . ?
C44 C40 1.509(3) . ?
C37 C38 1.515(3) . ?
C40 C41 1.394(3) . ?
C38 C43 1.398(3) . ?
C41 C42 1.399(3) . ?
C41 H41A 0.9300 . ?
C43 C42 1.389(3) . ?
C43 H43A 0.9300 . ?
N7 C28 1.343(3) . ?
N7 C29 1.346(3) . ?
N7 Cd1 2.326(2) 1_545 ?
C29 H29A 0.9300 . ?
C28 H28A 0.9300 . ?
N2 C10 1.340(3) . ?
N2 C11 1.344(3) . ?
N2 Cd1 2.332(2) 1_545 ?
C11 H11A 0.9300 . ?
C10 H10A 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
O2W Cd1 N6 90.51(8) . . ?
O2W Cd1 N7 93.01(8) . 1_565 ?
N6 Cd1 N7 89.15(7) . 1_565 ?
O2W Cd1 N2 94.25(8) . 1_565 ?
N6 Cd1 N2 174.95(7) . 1_565 ?
N7 Cd1 N2 92.26(7) 1_565 1_565 ?
O2W Cd1 O1W 179.09(6) . . ?
N6 Cd1 O1W 90.40(7) . . ?
N7 Cd1 O1W 87.05(7) 1_565 . ?
N2 Cd1 O1W 84.84(8) 1_565 . ?
O2W Cd1 N1 83.61(8) . . ?
N6 Cd1 N1 91.09(7) . . ?
N7 Cd1 N1 176.62(7) 1_565 . ?
N2 Cd1 N1 87.78(7) 1_565 . ?
O1W Cd1 N1 96.32(7) . . ?
Cd1 O1W H1WA 120.0 . . ?
Cd1 O1W H1WB 120.0 . . ?
H1WA O1W H1WB 120.0 . . ?
Cd1 O2W H2WA 119.8 . . ?
Cd1 O2W H2WB 120.2 . . ?
H2WA O2W H2WB 120.0 . . ?
C13 N5 C7 106.0(2) . . ?
C1 N1 C5 118.3(2) . . ?
C1 N1 Cd1 123.32(16) . . ?
C5 N1 Cd1 118.37(16) . . ?
C23 N6 C19 117.7(2) . . ?
C23 N6 Cd1 121.45(16) . . ?
C19 N6 Cd1 120.23(15) . . ?
C31 N10 C24 105.9(2) . . ?
C20 C21 C22 117.0(2) . . ?
C20 C21 C24 122.6(2) . . ?
C22 C21 C24 120.3(2) . . ?
C6 C7 N5 108.3(2) . . ?
C6 C7 C8 131.07(19) . . ?
N5 C7 C8 120.6(2) . . ?
C27 C26 C30 117.4(2) . . ?
C27 C26 C25 120.7(2) . . ?
C30 C26 C25 121.9(2) . . ?
C13 N4 C6 106.1(2) . . ?
C4 C3 C2 118.1(2) . . ?
C4 C3 C6 120.4(2) . . ?
C2 C3 C6 121.5(2) . . ?
C9 C8 C12 117.1(2) . . ?
C9 C8 C7 120.1(2) . . ?
C12 C8 C7 122.8(2) . . ?
C16 N3 C17 119.7(2) . . ?
C16 N3 H3A 120.2 . . ?
C17 N3 H3A 120.2 . . ?
N10 C24 C25 109.1(2) . . ?
N10 C24 C21 119.5(2) . . ?
C25 C24 C21 131.2(2) . . ?
C31 N9 C25 106.9(2) . . ?
C31 N9 H9B 126.5 . . ?
C25 N9 H9B 126.5 . . ?
N4 C6 C7 107.54(19) . . ?
N4 C6 C3 121.2(2) . . ?
C7 C6 C3 131.2(2) . . ?
N9 C25 C24 106.0(2) . . ?
N9 C25 C26 122.1(2) . . ?
C24 C25 C26 131.9(2) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
N5 C13 N4 112.1(2) . . ?
N5 C13 C14 124.7(2) . . ?
N4 C13 C14 123.1(2) . . ?
N6 C19 C20 122.6(2) . . ?
N6 C19 H19A 118.7 . . ?
C20 C19 H19A 118.7 . . ?
N1 C1 C2 123.0(2) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C1 C2 C3 118.9(2) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 H15A 120.9 . . ?
C14 C15 H15A 120.9 . . ?
N3 C16 C15 122.1(2) . . ?
N3 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C28 C27 C26 119.3(2) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C11 C12 C8 119.7(2) . . ?
C11 C12 H12A 120.1 . . ?
C8 C12 H12A 120.1 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N10 C31 N9 112.1(2) . . ?
N10 C31 C32 123.7(3) . . ?
N9 C31 C32 124.2(3) . . ?
C18 C14 C15 118.9(2) . . ?
C18 C14 C13 121.4(2) . . ?
C15 C14 C13 119.7(2) . . ?
C17 C18 C14 119.3(2) . . ?
C17 C18 H18A 120.4 . . ?
C14 C18 H18A 120.4 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C29 C30 C26 119.6(2) . . ?
C29 C30 H30A 120.2 . . ?
C26 C30 H30A 120.2 . . ?
N6 C23 C22 123.2(2) . . ?
N6 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N3 C17 C18 121.7(2) . . ?
N3 C17 H17A 119.2 . . ?
C18 C17 H17A 119.2 . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C34 N8 C35 117.9(2) . . ?
N8 C34 C33 123.3(3) . . ?
N8 C34 H34A 118.4 . . ?
C33 C34 H34A 118.4 . . ?
C36 C32 C33 118.1(3) . . ?
C36 C32 C31 119.8(3) . . ?
C33 C32 C31 122.1(3) . . ?
N8 C35 C36 121.8(3) . . ?
N8 C35 H35A 119.1 . . ?
C36 C35 H35A 119.1 . . ?
C32 C36 C35 119.9(3) . . ?
C32 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C34 C33 C32 119.0(3) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C42 O5 H5B 109.5 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
O4 C44 O3 124.3(2) . . ?
O4 C44 C40 122.2(2) . . ?
O3 C44 C40 113.5(2) . . ?
O1 C37 O2 124.5(2) . . ?
O1 C37 C38 118.7(2) . . ?
O2 C37 C38 116.8(2) . . ?
C39 C40 C41 120.31(19) . . ?
C39 C40 C44 121.01(19) . . ?
C41 C40 C44 118.7(2) . . ?
C39 C38 C43 119.7(2) . . ?
C39 C38 C37 119.5(2) . . ?
C43 C38 C37 120.7(2) . . ?
C40 C41 C42 119.8(2) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C42 C43 C38 120.35(19) . . ?
C42 C43 H43A 119.8 . . ?
C38 C43 H43A 119.8 . . ?
O5 C42 C43 123.09(19) . . ?
O5 C42 C41 117.2(2) . . ?
C43 C42 C41 119.7(2) . . ?
C28 N7 C29 117.3(2) . . ?
C28 N7 Cd1 117.08(16) . 1_545 ?
C29 N7 Cd1 125.17(16) . 1_545 ?
N7 C29 C30 123.1(2) . . ?
N7 C29 H29A 118.5 . . ?
C30 C29 H29A 118.5 . . ?
N7 C28 C27 123.3(2) . . ?
N7 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
C10 N2 C11 117.4(2) . . ?
C10 N2 Cd1 118.33(16) . 1_545 ?
C11 N2 Cd1 124.25(15) . 1_545 ?
N2 C11 C12 122.8(2) . . ?
N2 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
N2 C10 C9 123.7(2) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?

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
O2W Cd1 N1 C1 -133.6(2) . . . . ?
N6 Cd1 N1 C1 -43.19(19) . . . . ?
N7 Cd1 N1 C1 -137.2(11) 1_565 . . . ?
N2 Cd1 N1 C1 131.89(19) 1_565 . . . ?
O1W Cd1 N1 C1 47.33(19) . . . . ?
O2W Cd1 N1 C5 45.13(19) . . . . ?
N6 Cd1 N1 C5 135.52(19) . . . . ?
N7 Cd1 N1 C5 41.5(12) 1_565 . . . ?
N2 Cd1 N1 C5 -49.40(19) 1_565 . . . ?
O1W Cd1 N1 C5 -133.96(18) . . . . ?
O2W Cd1 N6 C23 -125.9(2) . . . . ?
N7 Cd1 N6 C23 -32.9(2) 1_565 . . . ?
N2 Cd1 N6 C23 73.4(7) 1_565 . . . ?
O1W Cd1 N6 C23 54.2(2) . . . . ?
N1 Cd1 N6 C23 150.5(2) . . . . ?
O2W Cd1 N6 C19 44.60(18) . . . . ?
N7 Cd1 N6 C19 137.60(18) 1_565 . . . ?
N2 Cd1 N6 C19 -116.1(7) 1_565 . . . ?
O1W Cd1 N6 C19 -135.35(18) . . . . ?
N1 Cd1 N6 C19 -39.02(18) . . . . ?
C13 N5 C7 C6 -0.2(3) . . . . ?
C13 N5 C7 C8 178.2(2) . . . . ?
C6 C7 C8 C9 -149.3(3) . . . . ?
N5 C7 C8 C9 32.7(3) . . . . ?
C6 C7 C8 C12 31.8(4) . . . . ?
N5 C7 C8 C12 -146.2(2) . . . . ?
C31 N10 C24 C25 0.7(3) . . . . ?
C31 N10 C24 C21 176.2(2) . . . . ?
C20 C21 C24 N10 -143.4(2) . . . . ?
C22 C21 C24 N10 32.8(4) . . . . ?
C20 C21 C24 C25 31.0(4) . . . . ?
C22 C21 C24 C25 -152.9(3) . . . . ?
C13 N4 C6 C7 -0.9(3) . . . . ?
C13 N4 C6 C3 177.5(2) . . . . ?
N5 C7 C6 N4 0.7(3) . . . . ?
C8 C7 C6 N4 -177.5(2) . . . . ?
N5 C7 C6 C3 -177.4(3) . . . . ?
C8 C7 C6 C3 4.4(5) . . . . ?
C4 C3 C6 N4 47.3(4) . . . . ?
C2 C3 C6 N4 -132.4(3) . . . . ?
C4 C3 C6 C7 -134.8(3) . . . . ?
C2 C3 C6 C7 45.5(4) . . . . ?
C31 N9 C25 C24 0.1(3) . . . . ?
C31 N9 C25 C26 -178.6(2) . . . . ?
N10 C24 C25 N9 -0.5(3) . . . . ?
C21 C24 C25 N9 -175.3(3) . . . . ?
N10 C24 C25 C26 178.0(3) . . . . ?
C21 C24 C25 C26 3.3(5) . . . . ?
C27 C26 C25 N9 -147.8(3) . . . . ?
C30 C26 C25 N9 33.5(4) . . . . ?
C27 C26 C25 C24 33.8(4) . . . . ?
C30 C26 C25 C24 -144.9(3) . . . . ?
C22 C21 C20 C19 -1.3(4) . . . . ?
C24 C21 C20 C19 175.0(2) . . . . ?
C7 N5 C13 N4 -0.4(3) . . . . ?
C7 N5 C13 C14 178.7(2) . . . . ?
C6 N4 C13 N5 0.8(3) . . . . ?
C6 N4 C13 C14 -178.3(2) . . . . ?
C23 N6 C19 C20 -0.1(4) . . . . ?
Cd1 N6 C19 C20 -170.89(18) . . . . ?
C21 C20 C19 N6 1.0(4) . . . . ?
C5 N1 C1 C2 -2.0(4) . . . . ?
Cd1 N1 C1 C2 176.71(18) . . . . ?
N1 C1 C2 C3 2.0(4) . . . . ?
C4 C3 C2 C1 -0.3(4) . . . . ?
C6 C3 C2 C1 179.3(2) . . . . ?
C17 N3 C16 C15 1.7(4) . . . . ?
C14 C15 C16 N3 -0.5(4) . . . . ?
C30 C26 C27 C28 1.4(4) . . . . ?
C25 C26 C27 C28 -177.3(2) . . . . ?
C9 C8 C12 C11 -1.7(3) . . . . ?
C7 C8 C12 C11 177.2(2) . . . . ?
C12 C8 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 179.9(2) . . . . ?
C24 N10 C31 N9 -0.6(3) . . . . ?
C24 N10 C31 C32 -179.1(3) . . . . ?
C25 N9 C31 N10 0.3(3) . . . . ?
C25 N9 C31 C32 178.7(3) . . . . ?
C16 C15 C14 C18 -0.3(4) . . . . ?
C16 C15 C14 C13 -179.5(2) . . . . ?
N5 C13 C14 C18 174.9(3) . . . . ?
N4 C13 C14 C18 -6.1(4) . . . . ?
N5 C13 C14 C15 -5.9(4) . . . . ?
N4 C13 C14 C15 173.0(2) . . . . ?
C15 C14 C18 C17 0.1(4) . . . . ?
C13 C14 C18 C17 179.3(2) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
C6 C3 C4 C5 179.1(2) . . . . ?
C1 N1 C5 C4 0.4(4) . . . . ?
Cd1 N1 C5 C4 -178.4(2) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C27 C26 C30 C29 -1.9(4) . . . . ?
C25 C26 C30 C29 176.8(3) . . . . ?
C19 N6 C23 C22 -0.6(4) . . . . ?
Cd1 N6 C23 C22 170.2(2) . . . . ?
C16 N3 C17 C18 -1.9(4) . . . . ?
C14 C18 C17 N3 1.0(4) . . . . ?
N6 C23 C22 C21 0.2(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C24 C21 C22 C23 -175.6(2) . . . . ?
C35 N8 C34 C33 -1.0(6) . . . . ?
N10 C31 C32 C36 -6.0(5) . . . . ?
N9 C31 C32 C36 175.7(3) . . . . ?
N10 C31 C32 C33 173.7(3) . . . . ?
N9 C31 C32 C33 -4.5(5) . . . . ?
C34 N8 C35 C36 1.0(6) . . . . ?
C33 C32 C36 C35 -2.5(5) . . . . ?
C31 C32 C36 C35 177.3(3) . . . . ?
N8 C35 C36 C32 0.8(6) . . . . ?
N8 C34 C33 C32 -0.8(6) . . . . ?
C36 C32 C33 C34 2.5(5) . . . . ?
C31 C32 C33 C34 -177.3(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C38 C39 C40 C44 -178.0(2) . . . . ?
O4 C44 C40 C39 -174.4(2) . . . . ?
O3 C44 C40 C39 5.9(3) . . . . ?
O4 C44 C40 C41 6.7(3) . . . . ?
O3 C44 C40 C41 -173.1(2) . . . . ?
C40 C39 C38 C43 -1.2(3) . . . . ?
C40 C39 C38 C37 175.7(2) . . . . ?
O1 C37 C38 C39 -170.2(2) . . . . ?
O2 C37 C38 C39 9.7(3) . . . . ?
O1 C37 C38 C43 6.6(3) . . . . ?
O2 C37 C38 C43 -173.5(2) . . . . ?
C39 C40 C41 C42 1.0(3) . . . . ?
C44 C40 C41 C42 179.9(2) . . . . ?
C39 C38 C43 C42 -0.3(3) . . . . ?
C37 C38 C43 C42 -177.2(2) . . . . ?
C38 C43 C42 O5 -177.9(2) . . . . ?
C38 C43 C42 C41 2.2(3) . . . . ?
C40 C41 C42 O5 177.6(2) . . . . ?
C40 C41 C42 C43 -2.5(3) . . . . ?
C28 N7 C29 C30 1.0(4) . . . . ?
Cd1 N7 C29 C30 172.8(2) 1_545 . . . ?
C26 C30 C29 N7 0.7(4) . . . . ?
C29 N7 C28 C27 -1.5(4) . . . . ?
Cd1 N7 C28 C27 -174.01(19) 1_545 . . . ?
C26 C27 C28 N7 0.3(4) . . . . ?
C10 N2 C11 C12 -0.9(4) . . . . ?
Cd1 N2 C11 C12 -179.84(18) 1_545 . . . ?
C8 C12 C11 N2 2.8(4) . . . . ?
C11 N2 C10 C9 -2.2(4) . . . . ?
Cd1 N2 C10 C9 176.86(19) 1_545 . . . ?
C8 C9 C10 N2 3.2(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.052 0.000 0.000 288.3 71.0
2 -0.047 0.000 0.500 280.9 61.2
3 0.139 0.542 0.231 7.1 0.0
4 0.861 0.458 0.769 7.1 0.2
_platon_squeeze_details          
; ?
;


_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.508
_refine_diff_density_rms         0.097
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 971386'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H28 Cd N10 O8'
_chemical_formula_weight         961.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2/c   '

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

_cell_length_a                   10.952(2)
_cell_length_b                   10.209(2)
_cell_length_c                   19.122(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.35(3)
_cell_angle_gamma                90.00
_cell_volume                     2004.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5865
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             972
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12902
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.28
_reflns_number_total             4951
_reflns_number_gt                4482
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.1000P)²+0.0000P] 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         4951
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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
Cd1 Cd 0.5000 0.04062(2) 0.2500 0.02217(10) Uani 1 2 d S . .
O1 O 0.29827(19) -0.0085(2) 0.16523(10) 0.0342(4) Uani 1 1 d . . .
O2 O 0.32015(18) 0.14483(19) 0.08849(11) 0.0367(4) Uani 1 1 d . . .
O3 O 0.0686(2) 0.1229(2) 0.18731(11) 0.0475(6) Uani 1 1 d . . .
O4 O -0.0158(3) -0.0754(2) 0.18331(12) 0.0517(7) Uani 1 1 d . . .
N1 N 0.5910(2) 0.2063(2) 0.19664(12) 0.0297(4) Uani 1 1 d . . .
N2 N 0.5701(2) 0.8863(2) 0.17460(12) 0.0322(5) Uani 1 1 d . . .
N3 N 0.9569(3) 0.4705(2) -0.19208(15) 0.0373(6) Uani 1 1 d . . .
N4 N 0.7731(2) 0.4185(2) 0.01454(13) 0.0334(5) Uani 1 1 d . . .
N5 N 0.7440(2) 0.6327(2) -0.00656(12) 0.0287(4) Uani 1 1 d . . .
H5A H 0.7439 0.7080 -0.0267 0.034 Uiso 1 1 calc R . .
C1 C 0.2564(2) 0.0582(2) 0.10678(14) 0.0246(5) Uani 1 1 d . . .
C2 C 0.1038(3) 0.0269(2) -0.02299(14) 0.0269(5) Uani 1 1 d . . .
H2 H 0.1734 0.0460 -0.0385 0.032 Uiso 1 1 calc R . .
C3 C 0.1222(3) 0.0292(2) 0.05275(14) 0.0243(5) Uani 1 1 d . . .
C4 C 0.0164(2) 0.0034(3) 0.07584(12) 0.0247(5) Uani 1 1 d . . .
C5 C 0.0266(3) 0.0200(3) 0.15603(13) 0.0277(5) Uani 1 1 d . . .
C6 C 0.5274(3) 0.3189(3) 0.17121(14) 0.0314(5) Uani 1 1 d . . .
H6 H 0.4532 0.3371 0.1826 0.038 Uiso 1 1 calc R . .
C7 C 0.5658(3) 0.4090(3) 0.12920(15) 0.0319(5) Uani 1 1 d . . .
H7 H 0.5188 0.4860 0.1135 0.038 Uiso 1 1 calc R . .
C8 C 0.6767(3) 0.3835(3) 0.11040(14) 0.0277(5) Uani 1 1 d . . .
C9 C 0.7415(3) 0.2658(3) 0.13581(15) 0.0344(6) Uani 1 1 d . . .
H9 H 0.8142 0.2435 0.1239 0.041 Uiso 1 1 calc R . .
C10 C 0.6974(3) 0.1826(3) 0.17868(15) 0.0342(6) Uani 1 1 d . . .
H10 H 0.7437 0.1059 0.1962 0.041 Uiso 1 1 calc R . .
C11 C 0.7170(3) 0.4701(2) 0.06208(16) 0.0296(6) Uani 1 1 d . . .
C12 C 0.6995(2) 0.6048(3) 0.05089(13) 0.0260(5) Uani 1 1 d . . .
C13 C 0.6546(2) 0.7039(2) 0.09139(14) 0.0263(5) Uani 1 1 d . . .
C14 C 0.5709(3) 0.8043(3) 0.05693(14) 0.0372(6) Uani 1 1 d . . .
H14 H 0.5423 0.8136 0.0053 0.045 Uiso 1 1 calc R . .
C15 C 0.5300(3) 0.8916(3) 0.10011(16) 0.0413(7) Uani 1 1 d . . .
H15 H 0.4716 0.9572 0.0759 0.050 Uiso 1 1 calc R . .
C16 C 0.6540(3) 0.7920(3) 0.20712(15) 0.0404(7) Uani 1 1 d . . .
H16 H 0.6852 0.7876 0.2589 0.048 Uiso 1 1 calc R . .
C17 C 0.6975(3) 0.7001(3) 0.16827(15) 0.0413(7) Uani 1 1 d . . .
H17 H 0.7558 0.6356 0.1940 0.050 Uiso 1 1 calc R . .
C18 C 0.7880(3) 0.5189(3) -0.02538(16) 0.0302(6) Uani 1 1 d . . .
C19 C 0.8463(3) 0.5054(3) -0.08339(15) 0.0306(5) Uani 1 1 d . . .
C20 C 0.8602(3) 0.6100(3) -0.12642(16) 0.0399(7) Uani 1 1 d . . .
H20 H 0.8327 0.6936 -0.1193 0.048 Uiso 1 1 calc R . .
C21 C 0.9159(3) 0.5870(3) -0.18027(17) 0.0413(7) Uani 1 1 d . . .
H21 H 0.9248 0.6569 -0.2093 0.050 Uiso 1 1 calc R . .
C22 C 0.9478(3) 0.3688(3) -0.14954(17) 0.0422(7) Uani 1 1 d . . .
H22 H 0.9791 0.2872 -0.1570 0.051 Uiso 1 1 calc R . .
C23 C 0.8927(3) 0.3832(3) -0.09479(18) 0.0420(7) Uani 1 1 d . . .
H23 H 0.8867 0.3119 -0.0659 0.050 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
Cd1 O1 2.296(2) . ?
Cd1 O1 2.296(2) 2_655 ?
Cd1 N1 2.367(2) . ?
Cd1 N1 2.367(2) 2_655 ?
Cd1 N2 2.433(2) 1_545 ?
Cd1 N2 2.433(2) 2_645 ?
O1 C1 1.252(3) . ?
O2 C1 1.250(3) . ?
O3 C5 1.217(3) . ?
O4 C5 1.267(3) . ?
N1 C6 1.344(3) . ?
N1 C10 1.347(3) . ?
N2 C16 1.326(4) . ?
N2 C15 1.338(4) . ?
N2 Cd1 2.433(2) 1_565 ?
N3 C21 1.318(4) . ?
N3 C22 1.344(4) . ?
N4 C18 1.321(3) . ?
N4 C11 1.367(3) . ?
N5 C18 1.353(3) . ?
N5 C12 1.378(3) . ?
N5 H5A 0.8600 . ?
C1 C3 1.503(4) . ?
C2 C4 1.387(4) 3 ?
C2 C3 1.391(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.401(3) . ?
C4 C2 1.387(4) 3 ?
C4 C5 1.508(3) . ?
C6 C7 1.380(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(4) . ?
C8 C11 1.455(3) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.394(4) . ?
C12 C13 1.460(3) . ?
C13 C17 1.380(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.466(3) . ?
C19 C20 1.388(4) . ?
C19 C23 1.392(4) . ?
C20 C21 1.388(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.386(4) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 154.76(12) . 2_655 ?
O1 Cd1 N1 107.32(7) . . ?
O1 Cd1 N1 90.83(8) 2_655 . ?
O1 Cd1 N1 90.83(8) . 2_655 ?
O1 Cd1 N1 107.32(7) 2_655 2_655 ?
N1 Cd1 N1 88.75(11) . 2_655 ?
O1 Cd1 N2 82.23(8) . 1_545 ?
O1 Cd1 N2 81.51(7) 2_655 1_545 ?
N1 Cd1 N2 86.59(8) . 1_545 ?
N1 Cd1 N2 170.09(8) 2_655 1_545 ?
O1 Cd1 N2 81.51(7) . 2_645 ?
O1 Cd1 N2 82.23(8) 2_655 2_645 ?
N1 Cd1 N2 170.09(8) . 2_645 ?
N1 Cd1 N2 86.59(8) 2_655 2_645 ?
N2 Cd1 N2 99.30(12) 1_545 2_645 ?
C1 O1 Cd1 118.39(18) . . ?
C6 N1 C10 116.5(2) . . ?
C6 N1 Cd1 121.63(16) . . ?
C10 N1 Cd1 120.85(18) . . ?
C16 N2 C15 116.5(2) . . ?
C16 N2 Cd1 120.12(18) . 1_565 ?
C15 N2 Cd1 123.36(18) . 1_565 ?
C21 N3 C22 119.5(2) . . ?
C18 N4 C11 105.1(2) . . ?
C18 N5 C12 107.0(2) . . ?
C18 N5 H5A 126.5 . . ?
C12 N5 H5A 126.5 . . ?
O1 C1 O2 124.6(2) . . ?
O1 C1 C3 118.3(2) . . ?
O2 C1 C3 117.1(2) . . ?
C4 C2 C3 121.3(2) 3 . ?
C4 C2 H2 119.3 3 . ?
C3 C2 H2 119.3 . . ?
C2 C3 C4 119.2(2) . . ?
C2 C3 C1 118.2(2) . . ?
C4 C3 C1 122.6(2) . . ?
C2 C4 C3 119.4(2) 3 . ?
C2 C4 C5 118.8(2) 3 . ?
C3 C4 C5 121.5(2) . . ?
O3 C5 O4 126.2(2) . . ?
O3 C5 C4 118.6(2) . . ?
O4 C5 C4 115.1(2) . . ?
N1 C6 C7 123.8(2) . . ?
N1 C6 H6 118.1 . . ?
C7 C6 H6 118.1 . . ?
C6 C7 C8 119.4(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 116.8(2) . . ?
C9 C8 C11 121.0(2) . . ?
C7 C8 C11 122.0(2) . . ?
C10 C9 C8 119.8(2) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
N1 C10 C9 123.6(3) . . ?
N1 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N4 C11 C12 110.3(2) . . ?
N4 C11 C8 119.6(2) . . ?
C12 C11 C8 129.9(2) . . ?
N5 C12 C11 104.9(2) . . ?
N5 C12 C13 123.9(2) . . ?
C11 C12 C13 131.0(2) . . ?
C17 C13 C14 116.9(2) . . ?
C17 C13 C12 119.6(2) . . ?
C14 C13 C12 123.5(2) . . ?
C13 C14 C15 119.3(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
N2 C15 C14 123.5(3) . . ?
N2 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N2 C16 C17 123.6(3) . . ?
N2 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C13 C17 C16 120.1(3) . . ?
C13 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
N4 C18 N5 112.6(2) . . ?
N4 C18 C19 122.6(2) . . ?
N5 C18 C19 124.8(2) . . ?
C20 C19 C23 118.4(2) . . ?
C20 C19 C18 122.8(3) . . ?
C23 C19 C18 118.7(3) . . ?
C21 C20 C19 118.4(3) . . ?
C21 C20 H20 120.8 . . ?
C19 C20 H20 120.8 . . ?
N3 C21 C20 123.0(3) . . ?
N3 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
N3 C22 C23 121.2(3) . . ?
N3 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C19 119.5(3) . . ?
C22 C23 H23 120.3 . . ?
C19 C23 H23 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Cd1 O1 C1 -139.0(2) 2_655 . . . ?
N1 Cd1 O1 C1 -4.8(2) . . . . ?
N1 Cd1 O1 C1 84.2(2) 2_655 . . . ?
N2 Cd1 O1 C1 -88.7(2) 1_545 . . . ?
N2 Cd1 O1 C1 170.6(2) 2_645 . . . ?
O1 Cd1 N1 C6 54.2(2) . . . . ?
O1 Cd1 N1 C6 -143.6(2) 2_655 . . . ?
N1 Cd1 N1 C6 -36.25(17) 2_655 . . . ?
N2 Cd1 N1 C6 135.0(2) 1_545 . . . ?
N2 Cd1 N1 C6 -98.2(5) 2_645 . . . ?
O1 Cd1 N1 C10 -114.0(2) . . . . ?
O1 Cd1 N1 C10 48.2(2) 2_655 . . . ?
N1 Cd1 N1 C10 155.5(2) 2_655 . . . ?
N2 Cd1 N1 C10 -33.3(2) 1_545 . . . ?
N2 Cd1 N1 C10 93.5(5) 2_645 . . . ?
Cd1 O1 C1 O2 5.0(4) . . . . ?
Cd1 O1 C1 C3 -177.69(16) . . . . ?
C4 C2 C3 C4 -1.5(4) 3 . . . ?
C4 C2 C3 C1 177.8(2) 3 . . . ?
O1 C1 C3 C2 -137.5(3) . . . . ?
O2 C1 C3 C2 40.1(3) . . . . ?
O1 C1 C3 C4 41.9(4) . . . . ?
O2 C1 C3 C4 -140.6(3) . . . . ?
C2 C3 C4 C2 1.5(4) . . . 3 ?
C1 C3 C4 C2 -177.8(2) . . . 3 ?
C2 C3 C4 C5 -172.7(2) . . . . ?
C1 C3 C4 C5 7.9(4) . . . . ?
C2 C4 C5 O3 -123.2(3) 3 . . . ?
C3 C4 C5 O3 51.1(4) . . . . ?
C2 C4 C5 O4 54.0(4) 3 . . . ?
C3 C4 C5 O4 -131.8(3) . . . . ?
C10 N1 C6 C7 -0.5(4) . . . . ?
Cd1 N1 C6 C7 -169.2(2) . . . . ?
N1 C6 C7 C8 0.7(4) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C6 C7 C8 C11 175.7(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C11 C8 C9 C10 -177.0(3) . . . . ?
C6 N1 C10 C9 -0.8(4) . . . . ?
Cd1 N1 C10 C9 168.0(2) . . . . ?
C8 C9 C10 N1 1.8(4) . . . . ?
C18 N4 C11 C12 -0.7(3) . . . . ?
C18 N4 C11 C8 174.8(3) . . . . ?
C9 C8 C11 N4 29.8(4) . . . . ?
C7 C8 C11 N4 -145.5(3) . . . . ?
C9 C8 C11 C12 -155.6(3) . . . . ?
C7 C8 C11 C12 29.1(5) . . . . ?
C18 N5 C12 C11 -1.6(3) . . . . ?
C18 N5 C12 C13 174.4(2) . . . . ?
N4 C11 C12 N5 1.5(3) . . . . ?
C8 C11 C12 N5 -173.5(3) . . . . ?
N4 C11 C12 C13 -174.2(3) . . . . ?
C8 C11 C12 C13 10.8(5) . . . . ?
N5 C12 C13 C17 -133.5(3) . . . . ?
C11 C12 C13 C17 41.5(4) . . . . ?
N5 C12 C13 C14 45.8(4) . . . . ?
C11 C12 C13 C14 -139.2(3) . . . . ?
C17 C13 C14 C15 -2.9(4) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C16 N2 C15 C14 0.4(5) . . . . ?
Cd1 N2 C15 C14 179.3(2) 1_565 . . . ?
C13 C14 C15 N2 1.9(5) . . . . ?
C15 N2 C16 C17 -1.7(5) . . . . ?
Cd1 N2 C16 C17 179.4(2) 1_565 . . . ?
C14 C13 C17 C16 1.7(5) . . . . ?
C12 C13 C17 C16 -179.0(3) . . . . ?
N2 C16 C17 C13 0.6(5) . . . . ?
C11 N4 C18 N5 -0.3(3) . . . . ?
C11 N4 C18 C19 179.6(3) . . . . ?
C12 N5 C18 N4 1.3(3) . . . . ?
C12 N5 C18 C19 -178.7(3) . . . . ?
N4 C18 C19 C20 178.8(3) . . . . ?
N5 C18 C19 C20 -1.2(5) . . . . ?
N4 C18 C19 C23 -2.7(5) . . . . ?
N5 C18 C19 C23 177.3(3) . . . . ?
C23 C19 C20 C21 1.9(5) . . . . ?
C18 C19 C20 C21 -179.6(3) . . . . ?
C22 N3 C21 C20 -1.6(5) . . . . ?
C19 C20 C21 N3 -0.4(5) . . . . ?
C21 N3 C22 C23 1.9(5) . . . . ?
N3 C22 C23 C19 -0.3(5) . . . . ?
C20 C19 C23 C22 -1.6(5) . . . . ?
C18 C19 C23 C22 179.8(3) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.392 0.750 38.9 0.1
2 0.500 0.608 0.250 38.9 0.1
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 971529'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 N5 O5 Zn'
_chemical_formula_weight         544.82

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   32.636(7)
_cell_length_b                   10.132(2)
_cell_length_c                   19.090(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 124.35(3)
_cell_angle_gamma                90.00
_cell_volume                     5211.7(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8126
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.69

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2224
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34904
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         28.41
_reflns_number_total             6545
_reflns_number_gt                5173
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0517P)²+4.2599P] 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         6545
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0931
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.002
_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
N2 N 1.01043(6) 0.78200(15) 0.40355(10) 0.0274(3) Uani 1 1 d . . .
C11 C 1.00179(8) 0.8274(2) 0.45991(13) 0.0341(5) Uani 1 1 d . . .
H11 H 1.0289 0.8493 0.5139 0.041 Uiso 1 1 calc R . .
C10 C 0.97084(8) 0.7514(2) 0.32635(13) 0.0365(5) Uani 1 1 d . . .
H10 H 0.9761 0.7185 0.2866 0.044 Uiso 1 1 calc R . .
C12 C 0.95529(8) 0.8434(2) 0.44224(13) 0.0354(5) Uani 1 1 d . . .
H12 H 0.9512 0.8746 0.4837 0.043 Uiso 1 1 calc R . .
C9 C 0.92295(8) 0.7662(2) 0.30287(14) 0.0398(5) Uani 1 1 d . . .
H9 H 0.8965 0.7453 0.2481 0.048 Uiso 1 1 calc R . .
C8 C 0.91426(7) 0.8127(2) 0.36188(12) 0.0312(4) Uani 1 1 d . . .
C7 C 0.86321(8) 0.8251(2) 0.33728(13) 0.0359(5) Uani 1 1 d . . .
O4 O 0.57383(6) -0.11317(13) -0.14745(9) 0.0358(3) Uani 1 1 d . . .
C26 C 0.56997(9) -0.00520(19) -0.11770(13) 0.0349(5) Uani 1 1 d . . .
Zn1 Zn 0.577120(8) 0.73496(2) -0.079676(14) 0.02578(8) Uani 1 1 d . . .
N1 N 0.64193(7) 0.75423(17) 0.03435(11) 0.0358(4) Uani 1 1 d . . .
C21 C 0.57322(8) 0.23967(18) -0.12094(13) 0.0316(4) Uani 1 1 d . . .
H21 H 0.5732 0.2410 -0.0722 0.038 Uiso 1 1 calc R . .
O5 O 0.57015(12) 0.24103(17) -0.34006(15) 0.0830(9) Uani 1 1 d . . .
H5 H 0.5675 0.1661 -0.3584 0.125 Uiso 1 1 calc R . .
C4 C 0.69524(9) 0.7393(3) 0.18492(15) 0.0459(6) Uani 1 1 d . . .
H4 H 0.6993 0.7148 0.2354 0.055 Uiso 1 1 calc R . .
O1 O 0.57635(6) 0.59119(13) -0.15108(9) 0.0373(4) Uani 1 1 d . . .
C25 C 0.57412(10) 0.3554(2) -0.22973(14) 0.0421(6) Uani 1 1 d . . .
H25 H 0.5751 0.4342 -0.2537 0.050 Uiso 1 1 calc R . .
C23 C 0.56998(9) 0.1185(2) -0.23206(13) 0.0374(5) Uani 1 1 d . . .
H23 H 0.5686 0.0385 -0.2572 0.045 Uiso 1 1 calc R . .
O2 O 0.58570(6) 0.48549(13) -0.04220(9) 0.0332(3) Uani 1 1 d . . .
C19 C 0.57947(7) 0.48558(18) -0.11340(12) 0.0284(4) Uani 1 1 d . . .
C22 C 0.57084(8) 0.12045(18) -0.15833(13) 0.0311(4) Uani 1 1 d . . .
C20 C 0.57554(8) 0.35693(18) -0.15553(12) 0.0303(4) Uani 1 1 d . . .
O3 O 0.56612(9) -0.00050(16) -0.05679(12) 0.0667(6) Uani 1 1 d . . .
C5 C 0.65057(8) 0.7190(2) 0.10851(14) 0.0415(5) Uani 1 1 d . . .
H5A H 0.6251 0.6785 0.1089 0.050 Uiso 1 1 calc R . .
C24 C 0.57125(11) 0.2359(2) -0.26789(16) 0.0461(6) Uani 1 1 d . . .
C6 C 0.78371(8) 0.8192(3) 0.26361(14) 0.0438(5) Uani 1 1 d . . .
C3 C 0.73411(8) 0.7966(3) 0.18591(14) 0.0434(5) Uani 1 1 d . . .
N4 N 0.82404(7) 0.7987(2) 0.26005(12) 0.0454(5) Uani 1 1 d . . .
N5 N 0.84977(6) 0.86134(18) 0.38995(11) 0.0359(4) Uani 1 1 d . . .
H5B H 0.8695 0.8817 0.4427 0.043 Uiso 1 1 calc R . .
C14 C 0.77267(9) 0.8999(3) 0.38233(16) 0.0458(6) Uani 1 1 d . . .
C13 C 0.79900(8) 0.8596(2) 0.34389(14) 0.0388(5) Uani 1 1 d . . .
C2 C 0.72555(10) 0.8283(4) 0.10837(16) 0.0720(10) Uani 1 1 d . . .
H2 H 0.7510 0.8633 0.1057 0.086 Uiso 1 1 calc R . .
C1 C 0.67960(10) 0.8080(4) 0.03539(17) 0.0673(9) Uani 1 1 d . . .
H1 H 0.6744 0.8328 -0.0160 0.081 Uiso 1 1 calc R . .
C18 C 0.72797(10) 0.9680(3) 0.3368(2) 0.0653(8) Uani 1 1 d . . .
H18 H 0.7132 0.9879 0.2798 0.078 Uiso 1 1 calc R . .
C15 C 0.79252(11) 0.8748(4) 0.46666(19) 0.0718(9) Uani 1 1 d . . .
H15 H 0.8223 0.8293 0.5000 0.086 Uiso 1 1 calc R . .
N3 N 0.72478(13) 0.9838(4) 0.4587(2) 0.1088(13) Uani 1 1 d . . .
C17 C 0.70586(13) 1.0055(4) 0.3776(3) 0.0946(13) Uani 1 1 d . . .
H17 H 0.6755 1.0491 0.3458 0.113 Uiso 1 1 calc R . .
C16 C 0.76701(15) 0.9190(5) 0.5008(2) 0.1025(15) Uani 1 1 d . . .
H16 H 0.7809 0.9015 0.5578 0.123 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
N2 C10 1.337(3) . ?
N2 C11 1.338(3) . ?
N2 Zn1 2.0206(17) 8_566 ?
C11 C12 1.366(3) . ?
C11 H11 0.9300 . ?
C10 C9 1.369(3) . ?
C10 H10 0.9300 . ?
C12 C8 1.387(3) . ?
C12 H12 0.9300 . ?
C9 C8 1.390(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.459(3) . ?
C7 N4 1.324(3) . ?
C7 N5 1.355(3) . ?
O4 C26 1.271(2) . ?
O4 Zn1 1.9741(14) 1_545 ?
C26 O3 1.239(3) . ?
C26 C22 1.499(3) . ?
Zn1 O4 1.9741(14) 1_565 ?
Zn1 O1 1.9855(14) . ?
Zn1 N1 2.013(2) . ?
Zn1 N2 2.0206(17) 8_465 ?
N1 C5 1.327(3) . ?
N1 C1 1.335(3) . ?
C21 C20 1.382(3) . ?
C21 C22 1.383(3) . ?
C21 H21 0.9300 . ?
O5 C24 1.359(3) . ?
O5 H5 0.8200 . ?
C4 C5 1.377(3) . ?
C4 C3 1.385(3) . ?
C4 H4 0.9300 . ?
O1 C19 1.261(2) . ?
C25 C24 1.389(3) . ?
C25 C20 1.391(3) . ?
C25 H25 0.9300 . ?
C23 C24 1.384(3) . ?
C23 C22 1.392(3) . ?
C23 H23 0.9300 . ?
O2 C19 1.256(2) . ?
C19 C20 1.499(3) . ?
C5 H5A 0.9300 . ?
C6 N4 1.372(3) . ?
C6 C13 1.379(3) . ?
C6 C3 1.471(3) . ?
C3 C2 1.380(3) . ?
N5 C13 1.369(3) . ?
N5 H5B 0.8600 . ?
C14 C15 1.378(4) . ?
C14 C18 1.388(4) . ?
C14 C13 1.468(3) . ?
C2 C1 1.369(4) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C18 C17 1.381(4) . ?
C18 H18 0.9300 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9300 . ?
N3 C16 1.314(5) . ?
N3 C17 1.322(5) . ?
C17 H17 0.9300 . ?
C16 H16 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
C10 N2 C11 117.04(18) . . ?
C10 N2 Zn1 116.07(14) . 8_566 ?
C11 N2 Zn1 126.77(14) . 8_566 ?
N2 C11 C12 123.44(19) . . ?
N2 C11 H11 118.3 . . ?
C12 C11 H11 118.3 . . ?
N2 C10 C9 123.4(2) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C11 C12 C8 119.42(19) . . ?
C11 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C12 C8 C9 117.46(19) . . ?
C12 C8 C7 123.42(19) . . ?
C9 C8 C7 119.11(19) . . ?
N4 C7 N5 111.59(19) . . ?
N4 C7 C8 123.39(19) . . ?
N5 C7 C8 125.00(18) . . ?
C26 O4 Zn1 111.13(13) . 1_545 ?
O3 C26 O4 122.72(19) . . ?
O3 C26 C22 119.62(18) . . ?
O4 C26 C22 117.65(18) . . ?
O4 Zn1 O1 98.45(6) 1_565 . ?
O4 Zn1 N1 105.57(7) 1_565 . ?
O1 Zn1 N1 114.33(7) . . ?
O4 Zn1 N2 107.89(7) 1_565 8_465 ?
O1 Zn1 N2 103.51(7) . 8_465 ?
N1 Zn1 N2 124.05(7) . 8_465 ?
C5 N1 C1 117.0(2) . . ?
C5 N1 Zn1 126.06(15) . . ?
C1 N1 Zn1 116.90(16) . . ?
C20 C21 C22 120.44(19) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C24 O5 H5 109.5 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C19 O1 Zn1 105.38(12) . . ?
C24 C25 C20 119.82(19) . . ?
C24 C25 H25 120.1 . . ?
C20 C25 H25 120.1 . . ?
C24 C23 C22 119.88(19) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
O2 C19 O1 121.99(17) . . ?
O2 C19 C20 119.53(17) . . ?
O1 C19 C20 118.49(17) . . ?
C21 C22 C23 119.83(18) . . ?
C21 C22 C26 119.13(17) . . ?
C23 C22 C26 121.03(17) . . ?
C21 C20 C25 119.86(18) . . ?
C21 C20 C19 120.16(17) . . ?
C25 C20 C19 119.98(17) . . ?
N1 C5 C4 123.4(2) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O5 C24 C23 122.9(2) . . ?
O5 C24 C25 116.98(19) . . ?
C23 C24 C25 120.1(2) . . ?
N4 C6 C13 110.15(19) . . ?
N4 C6 C3 117.9(2) . . ?
C13 C6 C3 132.0(2) . . ?
C2 C3 C4 116.9(2) . . ?
C2 C3 C6 119.1(2) . . ?
C4 C3 C6 123.9(2) . . ?
C7 N4 C6 105.34(19) . . ?
C7 N5 C13 107.52(17) . . ?
C7 N5 H5B 126.2 . . ?
C13 N5 H5B 126.2 . . ?
C15 C14 C18 117.3(2) . . ?
C15 C14 C13 120.7(2) . . ?
C18 C14 C13 122.0(2) . . ?
N5 C13 C6 105.39(19) . . ?
N5 C13 C14 120.85(19) . . ?
C6 C13 C14 133.7(2) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
N1 C1 C2 123.2(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C17 C18 C14 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C14 C18 H18 120.6 . . ?
C14 C15 C16 118.5(3) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C16 N3 C17 115.8(3) . . ?
N3 C17 C18 124.6(3) . . ?
N3 C17 H17 117.7 . . ?
C18 C17 H17 117.7 . . ?
N3 C16 C15 124.9(4) . . ?
N3 C16 H16 117.5 . . ?
C15 C16 H16 117.5 . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.348 0.058 0.390 36.9 4.8
2 0.348 -0.058 0.890 36.9 4.8
3 0.502 -0.001 0.503 24.0 11.2
4 0.502 0.001 1.003 24.1 11.5
5 0.653 0.058 0.110 36.6 4.4
6 0.653 -0.059 0.610 36.6 4.4
7 0.173 0.153 0.889 8.5 0.4
8 0.827 0.153 0.611 8.5 0.4
9 0.327 0.346 0.111 8.5 0.4
10 0.673 0.346 0.389 8.5 0.4
11 0.152 0.442 0.610 37.3 5.3
12 0.848 0.442 0.890 36.9 4.8
13 0.002 0.501 0.003 24.1 11.5
14 -0.002 0.501 0.497 23.9 11.3
15 0.153 0.558 0.110 36.6 4.4
16 0.847 0.559 0.389 36.3 3.9
17 0.327 0.653 0.611 8.5 0.4
18 0.673 0.653 0.889 8.5 0.4
19 0.173 0.846 0.389 8.5 0.4
20 0.827 0.846 0.111 8.5 0.4
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 971532'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Mn N6 O4'
_chemical_formula_weight         533.40

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   23.202(5)
_cell_length_b                   10.079(2)
_cell_length_c                   20.756(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.98(3)
_cell_angle_gamma                90.00
_cell_volume                     4616.9(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5425
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.28

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2184
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20371
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.39
_reflns_number_total             5737
_reflns_number_gt                4427
_reflns_threshold_expression     I>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)+(0.1000P)²+0.0000P] 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         5737
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1450
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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
Mn1 Mn 0.970151(15) 0.15485(3) 0.551099(15) 0.02455(13) Uani 1 1 d . . .
O1 O 0.96449(7) 0.37528(18) 0.55221(7) 0.0346(4) Uani 1 1 d . . .
O2 O 1.04448(7) 0.28536(16) 0.62427(8) 0.0319(4) Uani 1 1 d . . .
O3 O 1.00424(9) 0.98758(16) 0.61160(8) 0.0383(4) Uani 1 1 d . . .
O4 O 0.97580(8) 0.86464(17) 0.51815(8) 0.0329(4) Uani 1 1 d . . .
N1 N 1.11812(12) 0.6714(2) 0.79597(10) 0.0506(7) Uani 1 1 d . . .
H1A H 1.1322 0.6025 0.8201 0.061 Uiso 1 1 calc R . .
H1B H 1.1270 0.7494 0.8129 0.061 Uiso 1 1 calc R . .
N2 N 0.88703(9) 0.15704(19) 0.45632(9) 0.0276(4) Uani 1 1 d . . .
N3 N 0.59235(10) 0.3301(2) 0.38039(10) 0.0344(5) Uani 1 1 d . . .
N4 N 0.69933(11) 0.0772(3) -0.05108(10) 0.0493(6) Uani 1 1 d . . .
N5 N 0.76396(9) 0.1356(2) 0.20533(9) 0.0293(4) Uani 1 1 d . . .
N6 N 0.66860(8) 0.20491(19) 0.17828(8) 0.0231(4) Uani 1 1 d . . .
H6A H 0.6323 0.2249 0.1541 0.028 Uiso 1 1 calc R . .
C1 C 1.01174(10) 0.3859(2) 0.60161(10) 0.0253(5) Uani 1 1 d . . .
C2 C 1.02830(10) 0.5193(2) 0.63356(10) 0.0255(5) Uani 1 1 d . . .
C3 C 1.00616(10) 0.6317(2) 0.59517(10) 0.0254(5) Uani 1 1 d . . .
H3A H 0.9819 0.6234 0.5504 0.030 Uiso 1 1 calc R . .
C4 C 1.02049(10) 0.7567(2) 0.62415(10) 0.0261(5) Uani 1 1 d . . .
C5 C 1.05670(11) 0.7688(2) 0.69067(11) 0.0304(5) Uani 1 1 d . . .
H5A H 1.0651 0.8527 0.7100 0.036 Uiso 1 1 calc R . .
C6 C 1.08088(12) 0.6567(2) 0.72945(11) 0.0309(5) Uani 1 1 d . . .
C7 C 1.06547(11) 0.5317(2) 0.70024(10) 0.0290(5) Uani 1 1 d . . .
H7A H 1.0802 0.4560 0.7256 0.035 Uiso 1 1 calc R . .
C8 C 0.99806(10) 0.8773(2) 0.58170(11) 0.0274(5) Uani 1 1 d . . .
C9 C 0.86808(10) 0.0477(2) 0.41945(10) 0.0299(5) Uani 1 1 d . . .
H9A H 0.8850 -0.0333 0.4370 0.036 Uiso 1 1 calc R . .
C10 C 0.82468(10) 0.0491(2) 0.35655(11) 0.0303(5) Uani 1 1 d . . .
H10A H 0.8134 -0.0293 0.3323 0.036 Uiso 1 1 calc R . .
C11 C 0.79812(10) 0.1683(2) 0.32983(10) 0.0258(5) Uani 1 1 d . . .
C12 C 0.81707(10) 0.2823(2) 0.36815(10) 0.0290(5) Uani 1 1 d . . .
H12A H 0.8000 0.3641 0.3523 0.035 Uiso 1 1 calc R . .
C13 C 0.86158(11) 0.2726(2) 0.43025(10) 0.0293(5) Uani 1 1 d . . .
H13A H 0.8745 0.3498 0.4551 0.035 Uiso 1 1 calc R . .
C14 C 0.75150(10) 0.1742(2) 0.26282(10) 0.0252(5) Uani 1 1 d . . .
C15 C 0.69243(10) 0.2171(2) 0.24752(9) 0.0239(4) Uani 1 1 d . . .
C16 C 0.65746(9) 0.2590(2) 0.29163(10) 0.0241(5) Uani 1 1 d . . .
C17 C 0.67056(11) 0.2036(3) 0.35635(11) 0.0349(6) Uani 1 1 d . . .
H17A H 0.7015 0.1416 0.3712 0.042 Uiso 1 1 calc R . .
C18 C 0.63765(12) 0.2412(3) 0.39748(11) 0.0395(6) Uani 1 1 d . . .
H18A H 0.6472 0.2027 0.4402 0.047 Uiso 1 1 calc R . .
C19 C 0.58006(11) 0.3832(3) 0.31837(11) 0.0365(6) Uani 1 1 d . . .
H19A H 0.5494 0.4464 0.3054 0.044 Uiso 1 1 calc R . .
C20 C 0.61016(11) 0.3498(2) 0.27246(11) 0.0329(6) Uani 1 1 d . . .
H20A H 0.5989 0.3876 0.2295 0.040 Uiso 1 1 calc R . .
C21 C 0.71312(10) 0.1554(2) 0.15545(10) 0.0256(5) Uani 1 1 d . . .
C22 C 0.70688(10) 0.1288(2) 0.08388(10) 0.0273(5) Uani 1 1 d . . .
C23 C 0.65507(12) 0.1608(3) 0.03160(11) 0.0380(6) Uani 1 1 d . . .
H23A H 0.6219 0.1994 0.0404 0.046 Uiso 1 1 calc R . .
C24 C 0.65422(14) 0.1334(3) -0.03428(12) 0.0497(8) Uani 1 1 d . . .
H24A H 0.6195 0.1561 -0.0692 0.060 Uiso 1 1 calc R . .
C25 C 0.74826(14) 0.0473(4) -0.00003(13) 0.0527(8) Uani 1 1 d . . .
H25A H 0.7807 0.0083 -0.0102 0.063 Uiso 1 1 calc R . .
C26 C 0.75401(12) 0.0706(3) 0.06746(11) 0.0435(7) Uani 1 1 d . . .
H26A H 0.7893 0.0470 0.1012 0.052 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
Mn1 O3 2.1051(16) 1_545 ?
Mn1 O4 2.1885(19) 5_766 ?
Mn1 O1 2.2261(19) . ?
Mn1 N2 2.2909(19) . ?
Mn1 O2 2.3226(17) . ?
Mn1 N3 2.328(2) 7_656 ?
Mn1 C1 2.613(2) . ?
O1 C1 1.253(2) . ?
O2 C1 1.267(3) . ?
O3 C8 1.259(3) . ?
O3 Mn1 2.1051(16) 1_565 ?
O4 C8 1.266(3) . ?
O4 Mn1 2.1885(19) 5_766 ?
N1 C6 1.392(3) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C9 1.336(3) . ?
N2 C13 1.342(3) . ?
N3 C19 1.341(3) . ?
N3 C18 1.343(3) . ?
N3 Mn1 2.328(2) 7_656 ?
N4 C25 1.326(4) . ?
N4 C24 1.328(4) . ?
N5 C21 1.323(3) . ?
N5 C14 1.368(3) . ?
N6 C21 1.358(3) . ?
N6 C15 1.377(2) . ?
N6 H6A 0.8600 . ?
C1 C2 1.496(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.392(3) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(3) . ?
C4 C8 1.498(3) . ?
C5 C6 1.400(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.396(3) . ?
C7 H7A 0.9300 . ?
C9 C10 1.381(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.389(3) . ?
C11 C14 1.476(3) . ?
C12 C13 1.384(3) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.377(3) . ?
C15 C16 1.461(3) . ?
C16 C20 1.390(3) . ?
C16 C17 1.399(3) . ?
C17 C18 1.363(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.386(3) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.472(3) . ?
C22 C26 1.374(4) . ?
C22 C23 1.386(3) . ?
C23 C24 1.389(3) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 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
O3 Mn1 O4 97.70(6) 1_545 5_766 ?
O3 Mn1 O1 143.67(6) 1_545 . ?
O4 Mn1 O1 98.27(6) 5_766 . ?
O3 Mn1 N2 125.57(7) 1_545 . ?
O4 Mn1 N2 86.45(7) 5_766 . ?
O1 Mn1 N2 87.85(6) . . ?
O3 Mn1 O2 89.83(7) 1_545 . ?
O4 Mn1 O2 91.14(6) 5_766 . ?
O1 Mn1 O2 57.47(5) . . ?
N2 Mn1 O2 144.53(7) . . ?
O3 Mn1 N3 82.99(7) 1_545 7_656 ?
O4 Mn1 N3 176.47(7) 5_766 7_656 ?
O1 Mn1 N3 83.05(7) . 7_656 ?
N2 Mn1 N3 90.33(7) . 7_656 ?
O2 Mn1 N3 92.32(7) . 7_656 ?
O3 Mn1 C1 116.75(7) 1_545 . ?
O4 Mn1 C1 97.35(7) 5_766 . ?
O1 Mn1 C1 28.61(6) . . ?
N2 Mn1 C1 116.40(7) . . ?
O2 Mn1 C1 28.98(6) . . ?
N3 Mn1 C1 85.39(7) 7_656 . ?
C1 O1 Mn1 93.11(14) . . ?
C1 O2 Mn1 88.35(13) . . ?
C8 O3 Mn1 116.62(14) . 1_565 ?
C8 O4 Mn1 124.14(15) . 5_766 ?
C6 N1 H1A 120.0 . . ?
C6 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C9 N2 C13 117.30(18) . . ?
C9 N2 Mn1 121.66(14) . . ?
C13 N2 Mn1 120.25(14) . . ?
C19 N3 C18 115.9(2) . . ?
C19 N3 Mn1 124.92(17) . 7_656 ?
C18 N3 Mn1 117.79(16) . 7_656 ?
C25 N4 C24 115.9(2) . . ?
C21 N5 C14 105.20(19) . . ?
C21 N6 C15 107.06(17) . . ?
C21 N6 H6A 126.5 . . ?
C15 N6 H6A 126.5 . . ?
O1 C1 O2 120.6(2) . . ?
O1 C1 C2 118.7(2) . . ?
O2 C1 C2 120.79(18) . . ?
O1 C1 Mn1 58.28(12) . . ?
O2 C1 Mn1 62.67(12) . . ?
C2 C1 Mn1 172.43(17) . . ?
C3 C2 C7 120.2(2) . . ?
C3 C2 C1 118.67(17) . . ?
C7 C2 C1 121.15(19) . . ?
C2 C3 C4 119.58(19) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C5 C4 C3 120.14(19) . . ?
C5 C4 C8 120.6(2) . . ?
C3 C4 C8 119.18(19) . . ?
C4 C5 C6 121.0(2) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
N1 C6 C7 121.6(2) . . ?
N1 C6 C5 120.0(2) . . ?
C7 C6 C5 118.4(2) . . ?
C2 C7 C6 120.7(2) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
O3 C8 O4 123.4(2) . . ?
O3 C8 C4 117.43(19) . . ?
O4 C8 C4 119.1(2) . . ?
N2 C9 C10 123.3(2) . . ?
N2 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 117.68(19) . . ?
C10 C11 C14 121.20(19) . . ?
C12 C11 C14 121.11(19) . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
N2 C13 C12 123.1(2) . . ?
N2 C13 H13A 118.5 . . ?
C12 C13 H13A 118.5 . . ?
N5 C14 C15 110.57(17) . . ?
N5 C14 C11 121.3(2) . . ?
C15 C14 C11 128.13(19) . . ?
N6 C15 C14 105.26(18) . . ?
N6 C15 C16 123.93(19) . . ?
C14 C15 C16 130.68(18) . . ?
C20 C16 C17 117.1(2) . . ?
C20 C16 C15 123.60(19) . . ?
C17 C16 C15 119.2(2) . . ?
C18 C17 C16 119.5(2) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
N3 C18 C17 124.3(2) . . ?
N3 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
N3 C19 C20 124.1(2) . . ?
N3 C19 H19A 118.0 . . ?
C20 C19 H19A 118.0 . . ?
C19 C20 C16 119.0(2) . . ?
C19 C20 H20A 120.5 . . ?
C16 C20 H20A 120.5 . . ?
N5 C21 N6 111.91(18) . . ?
N5 C21 C22 123.3(2) . . ?
N6 C21 C22 124.80(19) . . ?
C26 C22 C23 118.0(2) . . ?
C26 C22 C21 119.4(2) . . ?
C23 C22 C21 122.6(2) . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 H23A 121.0 . . ?
C24 C23 H23A 121.0 . . ?
N4 C24 C23 124.8(3) . . ?
N4 C24 H24A 117.6 . . ?
C23 C24 H24A 117.6 . . ?
N4 C25 C26 124.1(3) . . ?
N4 C25 H25A 117.9 . . ?
C26 C25 H25A 117.9 . . ?
C22 C26 C25 119.2(2) . . ?
C22 C26 H26A 120.4 . . ?
C25 C26 H26A 120.4 . . ?

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
O3 Mn1 O1 C1 25.0(2) 1_545 . . . ?
O4 Mn1 O1 C1 -90.19(14) 5_766 . . . ?
N2 Mn1 O1 C1 -176.29(14) . . . . ?
O2 Mn1 O1 C1 -4.14(13) . . . . ?
N3 Mn1 O1 C1 93.11(14) 7_656 . . . ?
O3 Mn1 O2 C1 -159.12(14) 1_545 . . . ?
O4 Mn1 O2 C1 103.19(13) 5_766 . . . ?
O1 Mn1 O2 C1 4.09(12) . . . . ?
N2 Mn1 O2 C1 17.7(2) . . . . ?
N3 Mn1 O2 C1 -76.14(14) 7_656 . . . ?
O3 Mn1 N2 C9 -25.0(2) 1_545 . . . ?
O4 Mn1 N2 C9 71.90(18) 5_766 . . . ?
O1 Mn1 N2 C9 170.33(18) . . . . ?
O2 Mn1 N2 C9 158.89(16) . . . . ?
N3 Mn1 N2 C9 -106.63(18) 7_656 . . . ?
C1 Mn1 N2 C9 168.35(17) . . . . ?
O3 Mn1 N2 C13 165.46(16) 1_545 . . . ?
O4 Mn1 N2 C13 -97.61(18) 5_766 . . . ?
O1 Mn1 N2 C13 0.82(18) . . . . ?
O2 Mn1 N2 C13 -10.6(2) . . . . ?
N3 Mn1 N2 C13 83.86(18) 7_656 . . . ?
C1 Mn1 N2 C13 -1.2(2) . . . . ?
Mn1 O1 C1 O2 7.5(2) . . . . ?
Mn1 O1 C1 C2 -171.99(18) . . . . ?
Mn1 O2 C1 O1 -7.1(2) . . . . ?
Mn1 O2 C1 C2 172.3(2) . . . . ?
O3 Mn1 C1 O1 -163.70(13) 1_545 . . . ?
O4 Mn1 C1 O1 93.81(14) 5_766 . . . ?
N2 Mn1 C1 O1 4.14(16) . . . . ?
O2 Mn1 C1 O1 172.8(2) . . . . ?
N3 Mn1 C1 O1 -83.94(14) 7_656 . . . ?
O3 Mn1 C1 O2 23.53(16) 1_545 . . . ?
O4 Mn1 C1 O2 -78.97(13) 5_766 . . . ?
O1 Mn1 C1 O2 -172.8(2) . . . . ?
N2 Mn1 C1 O2 -168.64(13) . . . . ?
N3 Mn1 C1 O2 103.28(14) 7_656 . . . ?
O3 Mn1 C1 C2 -95.5(11) 1_545 . . . ?
O4 Mn1 C1 C2 162.0(11) 5_766 . . . ?
O1 Mn1 C1 C2 68.2(11) . . . . ?
N2 Mn1 C1 C2 72.3(11) . . . . ?
O2 Mn1 C1 C2 -119.0(11) . . . . ?
N3 Mn1 C1 C2 -15.7(11) 7_656 . . . ?
O1 C1 C2 C3 -23.7(3) . . . . ?
O2 C1 C2 C3 156.9(2) . . . . ?
Mn1 C1 C2 C3 -87.9(11) . . . . ?
O1 C1 C2 C7 156.8(2) . . . . ?
O2 C1 C2 C7 -22.7(3) . . . . ?
Mn1 C1 C2 C7 92.6(11) . . . . ?
C7 C2 C3 C4 -1.1(4) . . . . ?
C1 C2 C3 C4 179.3(2) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C2 C3 C4 C8 178.0(2) . . . . ?
C3 C4 C5 C6 1.7(4) . . . . ?
C8 C4 C5 C6 -176.1(2) . . . . ?
C4 C5 C6 N1 178.9(2) . . . . ?
C4 C5 C6 C7 -2.7(4) . . . . ?
C3 C2 C7 C6 0.1(4) . . . . ?
C1 C2 C7 C6 179.7(2) . . . . ?
N1 C6 C7 C2 -179.8(2) . . . . ?
C5 C6 C7 C2 1.7(4) . . . . ?
Mn1 O3 C8 O4 3.9(3) 1_565 . . . ?
Mn1 O3 C8 C4 -178.36(15) 1_565 . . . ?
Mn1 O4 C8 O3 97.7(3) 5_766 . . . ?
Mn1 O4 C8 C4 -80.0(2) 5_766 . . . ?
C5 C4 C8 O3 -12.2(4) . . . . ?
C3 C4 C8 O3 170.0(2) . . . . ?
C5 C4 C8 O4 165.7(2) . . . . ?
C3 C4 C8 O4 -12.1(3) . . . . ?
C13 N2 C9 C10 0.7(4) . . . . ?
Mn1 N2 C9 C10 -169.15(18) . . . . ?
N2 C9 C10 C11 -1.1(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C9 C10 C11 C14 -179.9(2) . . . . ?
C10 C11 C12 C13 0.7(4) . . . . ?
C14 C11 C12 C13 -179.0(2) . . . . ?
C9 N2 C13 C12 0.5(4) . . . . ?
Mn1 N2 C13 C12 170.47(18) . . . . ?
C11 C12 C13 N2 -1.2(4) . . . . ?
C21 N5 C14 C15 0.4(3) . . . . ?
C21 N5 C14 C11 -179.2(2) . . . . ?
C10 C11 C14 N5 -61.0(3) . . . . ?
C12 C11 C14 N5 118.7(3) . . . . ?
C10 C11 C14 C15 119.6(3) . . . . ?
C12 C11 C14 C15 -60.7(3) . . . . ?
C21 N6 C15 C14 0.5(2) . . . . ?
C21 N6 C15 C16 -175.8(2) . . . . ?
N5 C14 C15 N6 -0.5(3) . . . . ?
C11 C14 C15 N6 178.9(2) . . . . ?
N5 C14 C15 C16 175.4(2) . . . . ?
C11 C14 C15 C16 -5.1(4) . . . . ?
N6 C15 C16 C20 -33.5(3) . . . . ?
C14 C15 C16 C20 151.2(3) . . . . ?
N6 C15 C16 C17 144.9(2) . . . . ?
C14 C15 C16 C17 -30.4(4) . . . . ?
C20 C16 C17 C18 -0.7(4) . . . . ?
C15 C16 C17 C18 -179.3(2) . . . . ?
C19 N3 C18 C17 0.0(4) . . . . ?
Mn1 N3 C18 C17 167.3(2) 7_656 . . . ?
C16 C17 C18 N3 -0.2(4) . . . . ?
C18 N3 C19 C20 1.2(4) . . . . ?
Mn1 N3 C19 C20 -165.08(19) 7_656 . . . ?
N3 C19 C20 C16 -2.1(4) . . . . ?
C17 C16 C20 C19 1.8(4) . . . . ?
C15 C16 C20 C19 -179.7(2) . . . . ?
C14 N5 C21 N6 -0.1(3) . . . . ?
C14 N5 C21 C22 178.8(2) . . . . ?
C15 N6 C21 N5 -0.3(3) . . . . ?
C15 N6 C21 C22 -179.1(2) . . . . ?
N5 C21 C22 C26 5.5(4) . . . . ?
N6 C21 C22 C26 -175.8(2) . . . . ?
N5 C21 C22 C23 -174.3(2) . . . . ?
N6 C21 C22 C23 4.5(4) . . . . ?
C26 C22 C23 C24 -0.7(4) . . . . ?
C21 C22 C23 C24 179.0(2) . . . . ?
C25 N4 C24 C23 -0.6(5) . . . . ?
C22 C23 C24 N4 0.8(5) . . . . ?
C24 N4 C25 C26 0.4(5) . . . . ?
C23 C22 C26 C25 0.6(4) . . . . ?
C21 C22 C26 C25 -179.1(3) . . . . ?
N4 C25 C26 C22 -0.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.065
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1418436'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H34 N10 O7 Zn'
_chemical_formula_weight         880.18

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   7.5418(15)
_cell_length_b                   10.112(2)
_cell_length_c                   31.857(6)
_cell_angle_alpha                89.12(3)
_cell_angle_beta                 89.16(3)
_cell_angle_gamma                81.85(3)
_cell_volume                     2404.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2233
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      22.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19045
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.1216
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         28.31
_reflns_number_total             11790
_reflns_number_gt                6615
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0937P)²+0.0000P] 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         11790
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1642
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_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
Zn1 Zn -0.44535(6) 0.97799(4) 0.732591(14) 0.02265(13) Uani 1 1 d . . .
O2W O -0.7209(3) 1.0273(3) 0.71923(9) 0.0318(6) Uani 1 1 d . . .
H2WA H -0.7970 0.9888 0.7329 0.048 Uiso 1 1 d R . .
H2WB H -0.7557 1.0852 0.7004 0.048 Uiso 1 1 d R . .
O1W O -0.1668(3) 0.9223(3) 0.74566(8) 0.0289(6) Uani 1 1 d . . .
H1WA H -0.1347 0.8633 0.7644 0.043 Uiso 1 1 d R . .
H1WB H -0.0883 0.9587 0.7321 0.043 Uiso 1 1 d R . .
O5 O -0.0097(3) 0.6263(2) 0.86445(8) 0.0253(6) Uani 1 1 d . . .
H5C H -0.0209 0.5837 0.8862 0.038 Uiso 1 1 calc R . .
N10 N -0.2801(4) 0.5825(3) 0.54685(9) 0.0270(7) Uani 1 1 d . . .
C7 C -0.5607(5) 0.4156(4) 0.87724(11) 0.0243(8) Uani 1 1 d . . .
N6 N -0.4071(4) 0.8260(3) 0.68474(9) 0.0239(7) Uani 1 1 d . . .
N1 N -0.5060(4) 0.8353(3) 0.78018(10) 0.0232(7) Uani 1 1 d . . .
O4 O 0.0432(4) 0.6997(3) 0.70843(8) 0.0303(6) Uani 1 1 d . . .
C8 C -0.5177(4) 0.3214(4) 0.84305(11) 0.0214(8) Uani 1 1 d . . .
N5 N -0.6363(4) 0.5902(3) 0.91744(9) 0.0287(7) Uani 1 1 d . . .
H5B H -0.6590 0.6703 0.9267 0.034 Uiso 1 1 calc R . .
C6 C -0.5804(5) 0.5537(4) 0.87756(11) 0.0252(8) Uani 1 1 d . . .
N9 N -0.2948(4) 0.3645(3) 0.54614(10) 0.0280(7) Uani 1 1 d . . .
C24 C -0.3178(5) 0.5407(4) 0.58703(11) 0.0251(8) Uani 1 1 d . . .
C21 C -0.3476(5) 0.6356(4) 0.62115(11) 0.0228(8) Uani 1 1 d . . .
C39 C 0.0234(5) 0.3816(4) 0.76084(11) 0.0220(8) Uani 1 1 d . . .
H39A H 0.0267 0.3281 0.7373 0.026 Uiso 1 1 calc R . .
C31 C -0.2674(5) 0.4738(4) 0.52362(12) 0.0289(9) Uani 1 1 d . . .
O2 O 0.0079(3) 0.1112(3) 0.77236(9) 0.0293(6) Uani 1 1 d . . .
C3 C -0.5532(5) 0.6519(4) 0.84486(11) 0.0228(8) Uani 1 1 d . . .
O1 O 0.0258(4) 0.1256(3) 0.84215(9) 0.0315(6) Uani 1 1 d . . .
C26 C -0.3479(5) 0.3093(4) 0.62077(11) 0.0231(8) Uani 1 1 d . . .
O3 O 0.0872(4) 0.4921(3) 0.68376(8) 0.0358(7) Uani 1 1 d . . .
N8 N -0.1443(4) 0.4672(3) 0.39401(9) 0.0299(8) Uani 1 1 d . . .
H8A H -0.1203 0.4657 0.3675 0.036 Uiso 1 1 calc R . .
C38 C 0.0079(5) 0.3263(3) 0.80100(11) 0.0205(7) Uani 1 1 d . . .
C2 C -0.6593(5) 0.7765(4) 0.84259(12) 0.0259(8) Uani 1 1 d . . .
H2A H -0.7468 0.8010 0.8630 0.031 Uiso 1 1 calc R . .
C36 C -0.1782(5) 0.5837(4) 0.45768(12) 0.0304(9) Uani 1 1 d . . .
H36A H -0.1745 0.6622 0.4723 0.036 Uiso 1 1 calc R . .
C9 C -0.5735(5) 0.3497(4) 0.80189(11) 0.0196(7) Uani 1 1 d . . .
H9A H -0.6312 0.4345 0.7948 0.024 Uiso 1 1 calc R . .
C32 C -0.2244(5) 0.4718(4) 0.47823(11) 0.0273(9) Uani 1 1 d . . .
C1 C -0.6336(5) 0.8627(4) 0.81000(12) 0.0259(8) Uani 1 1 d . . .
H1A H -0.7083 0.9441 0.8085 0.031 Uiso 1 1 calc R . .
N3 N -0.8460(5) 0.4552(4) 1.06491(10) 0.0354(8) Uani 1 1 d . . .
C41 C 0.0255(4) 0.5965(4) 0.79172(11) 0.0201(7) Uani 1 1 d . . .
H41A H 0.0333 0.6872 0.7887 0.024 Uiso 1 1 calc R . .
C40 C 0.0341(5) 0.5180(4) 0.75644(11) 0.0212(8) Uani 1 1 d . . .
C43 C -0.0014(5) 0.4057(4) 0.83607(11) 0.0210(7) Uani 1 1 d . . .
H43A H -0.0122 0.3682 0.8627 0.025 Uiso 1 1 calc R . .
C42 C 0.0055(5) 0.5427(4) 0.83156(11) 0.0208(7) Uani 1 1 d . . .
C37 C 0.0151(5) 0.1764(4) 0.80570(13) 0.0240(8) Uani 1 1 d . . .
C18 C -0.7064(6) 0.3500(5) 1.00368(13) 0.0413(11) Uani 1 1 d . . .
H18A H -0.6571 0.2714 0.9906 0.050 Uiso 1 1 calc R . .
N4 N -0.6047(4) 0.3696(3) 0.91614(9) 0.0265(7) Uani 1 1 d . . .
C4 C -0.4212(5) 0.6237(4) 0.81414(11) 0.0218(8) Uani 1 1 d . . .
H4A H -0.3458 0.5425 0.8147 0.026 Uiso 1 1 calc R . .
C35 C -0.1380(5) 0.5777(4) 0.41552(12) 0.0274(9) Uani 1 1 d . . .
H35A H -0.1057 0.6526 0.4018 0.033 Uiso 1 1 calc R . .
C20 C -0.4708(5) 0.6256(4) 0.65381(11) 0.0246(8) Uani 1 1 d . . .
H20A H -0.5334 0.5528 0.6553 0.030 Uiso 1 1 calc R . .
C16 C -0.8436(7) 0.5723(5) 1.04554(13) 0.0450(12) Uani 1 1 d . . .
H16A H -0.8864 0.6494 1.0602 0.054 Uiso 1 1 calc R . .
C34 C -0.1876(5) 0.3588(4) 0.41341(12) 0.0330(9) Uani 1 1 d . . .
H34A H -0.1896 0.2818 0.3979 0.040 Uiso 1 1 calc R . .
C5 C -0.4023(5) 0.7163(4) 0.78286(11) 0.0221(8) Uani 1 1 d . . .
H5A H -0.3133 0.6953 0.7626 0.027 Uiso 1 1 calc R . .
C44 C 0.0562(5) 0.5775(4) 0.71335(11) 0.0236(8) Uani 1 1 d . . .
C17 C -0.7753(7) 0.3473(5) 1.04413(13) 0.0434(11) Uani 1 1 d . . .
H17A H -0.7717 0.2647 1.0576 0.052 Uiso 1 1 calc R . .
C12 C -0.4270(5) 0.1935(4) 0.85070(12) 0.0248(8) Uani 1 1 d . . .
H12A H -0.3840 0.1699 0.8774 0.030 Uiso 1 1 calc R . .
C23 C -0.2866(5) 0.8353(4) 0.65421(12) 0.0277(9) Uani 1 1 d . . .
H23A H -0.2198 0.9058 0.6549 0.033 Uiso 1 1 calc R . .
C14 C -0.7124(5) 0.4717(4) 0.98309(12) 0.0309(9) Uani 1 1 d . . .
C33 C -0.2291(5) 0.3566(4) 0.45491(12) 0.0314(9) Uani 1 1 d . . .
H33A H -0.2601 0.2796 0.4677 0.038 Uiso 1 1 calc R . .
C25 C -0.3246(5) 0.4058(4) 0.58680(12) 0.0260(8) Uani 1 1 d . . .
C22 C -0.2552(5) 0.7456(4) 0.62138(12) 0.0255(8) Uani 1 1 d . . .
H22A H -0.1741 0.7587 0.6000 0.031 Uiso 1 1 calc R . .
C19 C -0.4996(5) 0.7225(4) 0.68361(11) 0.0231(8) Uani 1 1 d . . .
H19A H -0.5875 0.7162 0.7040 0.028 Uiso 1 1 calc R . .
C13 C -0.6487(5) 0.4771(4) 0.93927(12) 0.0293(9) Uani 1 1 d . . .
C15 C -0.7812(6) 0.5864(5) 1.00497(13) 0.0422(11) Uani 1 1 d . . .
H15A H -0.7851 0.6705 0.9925 0.051 Uiso 1 1 calc R . .
N7 N -0.3983(4) 0.1236(3) 0.68430(10) 0.0253(7) Uani 1 1 d . . .
C29 C -0.4885(5) 0.1282(4) 0.64796(12) 0.0286(9) Uani 1 1 d . . .
H29A H -0.5695 0.0681 0.6444 0.034 Uiso 1 1 calc R . .
C27 C -0.2568(5) 0.3060(4) 0.65811(11) 0.0259(8) Uani 1 1 d . . .
H27A H -0.1788 0.3675 0.6629 0.031 Uiso 1 1 calc R . .
C28 C -0.2820(5) 0.2117(4) 0.68811(12) 0.0241(8) Uani 1 1 d . . .
H28A H -0.2148 0.2084 0.7124 0.029 Uiso 1 1 calc R . .
C30 C -0.4670(5) 0.2173(4) 0.61580(12) 0.0290(9) Uani 1 1 d . . .
H30A H -0.5310 0.2161 0.5911 0.035 Uiso 1 1 calc R . .
N2 N -0.4593(4) 0.1297(3) 0.77932(9) 0.0214(6) Uani 1 1 d . . .
C11 C -0.4007(5) 0.1016(4) 0.81864(12) 0.0242(8) Uani 1 1 d . . .
H11A H -0.3401 0.0168 0.8245 0.029 Uiso 1 1 calc R . .
C10 C -0.5436(5) 0.2531(3) 0.77171(11) 0.0201(7) Uani 1 1 d . . .
H10A H -0.5839 0.2745 0.7447 0.024 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 O2W 2.115(3) . ?
Zn1 O1W 2.142(3) . ?
Zn1 N2 2.145(3) 1_565 ?
Zn1 N1 2.165(3) . ?
Zn1 N6 2.168(3) . ?
Zn1 N7 2.174(3) 1_565 ?
O2W H2WA 0.8501 . ?
O2W H2WB 0.8497 . ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8500 . ?
O5 C42 1.350(4) . ?
O5 H5C 0.8200 . ?
N10 C31 1.326(5) . ?
N10 C24 1.380(5) . ?
C7 N4 1.370(5) . ?
C7 C6 1.384(5) . ?
C7 C8 1.460(5) . ?
N6 C23 1.333(5) . ?
N6 C19 1.339(4) . ?
N1 C5 1.341(5) . ?
N1 C1 1.346(5) . ?
O4 C44 1.233(5) . ?
C8 C12 1.395(5) . ?
C8 C9 1.396(5) . ?
N5 C13 1.343(5) . ?
N5 C6 1.372(4) . ?
N5 H5B 0.8600 . ?
C6 C3 1.461(5) . ?
N9 C31 1.347(5) . ?
N9 C25 1.373(5) . ?
C24 C25 1.372(5) . ?
C24 C21 1.455(5) . ?
C21 C22 1.393(5) . ?
C21 C20 1.396(5) . ?
C39 C40 1.397(5) . ?
C39 C38 1.399(5) . ?
C39 H39A 0.9300 . ?
C31 C32 1.477(5) . ?
O2 C37 1.265(5) . ?
C3 C4 1.389(5) . ?
C3 C2 1.395(5) . ?
O1 C37 1.262(4) . ?
C26 C27 1.380(5) . ?
C26 C30 1.395(5) . ?
C26 C25 1.471(5) . ?
O3 C44 1.284(4) . ?
N8 C34 1.328(5) . ?
N8 C35 1.327(5) . ?
N8 H8A 0.8600 . ?
C38 C43 1.381(5) . ?
C38 C37 1.514(5) . ?
C2 C1 1.374(5) . ?
C2 H2A 0.9300 . ?
C36 C35 1.373(5) . ?
C36 C32 1.383(6) . ?
C36 H36A 0.9300 . ?
C9 C10 1.375(5) . ?
C9 H9A 0.9300 . ?
C32 C33 1.396(6) . ?
C1 H1A 0.9300 . ?
N3 C17 1.327(6) . ?
N3 C16 1.329(6) . ?
C41 C40 1.382(5) . ?
C41 C42 1.388(5) . ?
C41 H41A 0.9300 . ?
C40 C44 1.507(5) . ?
C43 C42 1.398(5) . ?
C43 H43A 0.9300 . ?
C18 C14 1.381(6) . ?
C18 C17 1.384(6) . ?
C18 H18A 0.9300 . ?
N4 C13 1.323(5) . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9300 . ?
C35 H35A 0.9300 . ?
C20 C19 1.368(5) . ?
C20 H20A 0.9300 . ?
C16 C15 1.381(6) . ?
C16 H16A 0.9300 . ?
C34 C33 1.355(5) . ?
C34 H34A 0.9300 . ?
C5 H5A 0.9300 . ?
C17 H17A 0.9300 . ?
C12 C11 1.385(5) . ?
C12 H12A 0.9300 . ?
C23 C22 1.391(5) . ?
C23 H23A 0.9300 . ?
C14 C15 1.394(6) . ?
C14 C13 1.472(5) . ?
C33 H33A 0.9300 . ?
C22 H22A 0.9300 . ?
C19 H19A 0.9300 . ?
C15 H15A 0.9300 . ?
N7 C28 1.344(5) . ?
N7 C29 1.348(5) . ?
N7 Zn1 2.174(3) 1_545 ?
C29 C30 1.377(5) . ?
C29 H29A 0.9300 . ?
C27 C28 1.370(5) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C30 H30A 0.9300 . ?
N2 C10 1.338(5) . ?
N2 C11 1.347(5) . ?
N2 Zn1 2.145(3) 1_545 ?
C11 H11A 0.9300 . ?
C10 H10A 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
O2W Zn1 O1W 178.37(10) . . ?
O2W Zn1 N2 91.93(11) . 1_565 ?
O1W Zn1 N2 89.48(11) . 1_565 ?
O2W Zn1 N1 90.54(11) . . ?
O1W Zn1 N1 88.63(11) . . ?
N2 Zn1 N1 89.95(11) 1_565 . ?
O2W Zn1 N6 92.51(11) . . ?
O1W Zn1 N6 86.12(11) . . ?
N2 Zn1 N6 175.10(11) 1_565 . ?
N1 Zn1 N6 92.08(11) . . ?
O2W Zn1 N7 86.68(12) . 1_565 ?
O1W Zn1 N7 94.16(12) . 1_565 ?
N2 Zn1 N7 90.06(11) 1_565 1_565 ?
N1 Zn1 N7 177.22(12) . 1_565 ?
N6 Zn1 N7 88.13(11) . 1_565 ?
Zn1 O2W H2WA 119.5 . . ?
Zn1 O2W H2WB 120.5 . . ?
H2WA O2W H2WB 120.0 . . ?
Zn1 O1W H1WA 119.8 . . ?
Zn1 O1W H1WB 120.2 . . ?
H1WA O1W H1WB 120.0 . . ?
C42 O5 H5C 109.5 . . ?
C31 N10 C24 105.3(3) . . ?
N4 C7 C6 109.1(3) . . ?
N4 C7 C8 119.7(3) . . ?
C6 C7 C8 131.0(3) . . ?
C23 N6 C19 117.2(3) . . ?
C23 N6 Zn1 119.0(2) . . ?
C19 N6 Zn1 123.7(2) . . ?
C5 N1 C1 116.9(3) . . ?
C5 N1 Zn1 119.1(2) . . ?
C1 N1 Zn1 123.7(2) . . ?
C12 C8 C9 116.2(3) . . ?
C12 C8 C7 120.8(3) . . ?
C9 C8 C7 122.8(3) . . ?
C13 N5 C6 107.1(3) . . ?
C13 N5 H5B 126.5 . . ?
C6 N5 H5B 126.5 . . ?
N5 C6 C7 106.0(3) . . ?
N5 C6 C3 122.2(3) . . ?
C7 C6 C3 131.8(3) . . ?
C31 N9 C25 106.1(3) . . ?
C25 C24 N10 108.8(3) . . ?
C25 C24 C21 130.3(3) . . ?
N10 C24 C21 120.8(3) . . ?
C22 C21 C20 116.9(3) . . ?
C22 C21 C24 119.8(3) . . ?
C20 C21 C24 123.3(3) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
N10 C31 N9 112.6(3) . . ?
N10 C31 C32 123.9(4) . . ?
N9 C31 C32 123.6(4) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 C6 120.9(3) . . ?
C2 C3 C6 121.9(3) . . ?
C27 C26 C30 117.7(3) . . ?
C27 C26 C25 122.7(3) . . ?
C30 C26 C25 119.6(3) . . ?
C34 N8 C35 120.0(3) . . ?
C34 N8 H8A 120.0 . . ?
C35 N8 H8A 120.0 . . ?
C43 C38 C39 120.6(3) . . ?
C43 C38 C37 120.3(3) . . ?
C39 C38 C37 118.9(3) . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C35 C36 C32 119.3(4) . . ?
C35 C36 H36A 120.3 . . ?
C32 C36 H36A 120.3 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C36 C32 C33 118.2(4) . . ?
C36 C32 C31 121.0(4) . . ?
C33 C32 C31 120.8(4) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C17 N3 C16 116.8(4) . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C40 C39 119.6(3) . . ?
C41 C40 C44 120.7(3) . . ?
C39 C40 C44 119.7(3) . . ?
C38 C43 C42 119.9(3) . . ?
C38 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
O5 C42 C41 118.1(3) . . ?
O5 C42 C43 122.7(3) . . ?
C41 C42 C43 119.3(3) . . ?
O1 C37 O2 124.7(3) . . ?
O1 C37 C38 118.4(3) . . ?
O2 C37 C38 116.9(3) . . ?
C14 C18 C17 118.7(4) . . ?
C14 C18 H18A 120.6 . . ?
C17 C18 H18A 120.6 . . ?
C13 N4 C7 105.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N8 C35 C36 121.3(4) . . ?
N8 C35 H35A 119.3 . . ?
C36 C35 H35A 119.3 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
N3 C16 C15 123.9(4) . . ?
N3 C16 H16A 118.0 . . ?
C15 C16 H16A 118.0 . . ?
N8 C34 C33 122.3(4) . . ?
N8 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
O4 C44 O3 124.8(3) . . ?
O4 C44 C40 120.3(3) . . ?
O3 C44 C40 114.9(3) . . ?
N3 C17 C18 124.0(4) . . ?
N3 C17 H17A 118.0 . . ?
C18 C17 H17A 118.0 . . ?
C11 C12 C8 120.1(3) . . ?
C11 C12 H12A 119.9 . . ?
C8 C12 H12A 119.9 . . ?
N6 C23 C22 123.7(4) . . ?
N6 C23 H23A 118.2 . . ?
C22 C23 H23A 118.2 . . ?
C18 C14 C15 117.9(4) . . ?
C18 C14 C13 119.9(4) . . ?
C15 C14 C13 122.2(4) . . ?
C34 C33 C32 118.9(4) . . ?
C34 C33 H33A 120.6 . . ?
C32 C33 H33A 120.6 . . ?
C24 C25 N9 107.2(3) . . ?
C24 C25 C26 132.0(3) . . ?
N9 C25 C26 120.8(3) . . ?
C23 C22 C21 118.8(3) . . ?
C23 C22 H22A 120.6 . . ?
C21 C22 H22A 120.6 . . ?
N6 C19 C20 123.0(3) . . ?
N6 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
N4 C13 N5 112.0(3) . . ?
N4 C13 C14 123.2(4) . . ?
N5 C13 C14 124.7(4) . . ?
C16 C15 C14 118.5(4) . . ?
C16 C15 H15A 120.7 . . ?
C14 C15 H15A 120.7 . . ?
C28 N7 C29 116.5(3) . . ?
C28 N7 Zn1 123.8(2) . 1_545 ?
C29 N7 Zn1 119.7(2) . 1_545 ?
N7 C29 C30 123.4(3) . . ?
N7 C29 H29A 118.3 . . ?
C30 C29 H29A 118.3 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27A 120.2 . . ?
C26 C27 H27A 120.2 . . ?
N7 C28 C27 123.6(3) . . ?
N7 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
C29 C30 C26 119.1(3) . . ?
C29 C30 H30A 120.5 . . ?
C26 C30 H30A 120.5 . . ?
C10 N2 C11 117.2(3) . . ?
C10 N2 Zn1 120.9(2) . 1_545 ?
C11 N2 Zn1 121.6(2) . 1_545 ?
N2 C11 C12 122.8(3) . . ?
N2 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?

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
O2W Zn1 N6 C23 122.3(3) . . . . ?
O1W Zn1 N6 C23 -58.6(3) . . . . ?
N2 Zn1 N6 C23 -32.6(15) 1_565 . . . ?
N1 Zn1 N6 C23 -147.1(3) . . . . ?
N7 Zn1 N6 C23 35.7(3) 1_565 . . . ?
O2W Zn1 N6 C19 -56.9(3) . . . . ?
O1W Zn1 N6 C19 122.2(3) . . . . ?
N2 Zn1 N6 C19 148.1(12) 1_565 . . . ?
N1 Zn1 N6 C19 33.7(3) . . . . ?
N7 Zn1 N6 C19 -143.5(3) 1_565 . . . ?
O2W Zn1 N1 C5 137.8(3) . . . . ?
O1W Zn1 N1 C5 -40.8(3) . . . . ?
N2 Zn1 N1 C5 -130.2(3) 1_565 . . . ?
N6 Zn1 N1 C5 45.3(3) . . . . ?
N7 Zn1 N1 C5 140(2) 1_565 . . . ?
O2W Zn1 N1 C1 -48.1(3) . . . . ?
O1W Zn1 N1 C1 133.3(3) . . . . ?
N2 Zn1 N1 C1 43.8(3) 1_565 . . . ?
N6 Zn1 N1 C1 -140.6(3) . . . . ?
N7 Zn1 N1 C1 -46(2) 1_565 . . . ?
N4 C7 C8 C12 -35.4(5) . . . . ?
C6 C7 C8 C12 150.6(4) . . . . ?
N4 C7 C8 C9 140.5(4) . . . . ?
C6 C7 C8 C9 -33.5(6) . . . . ?
C13 N5 C6 C7 -0.1(4) . . . . ?
C13 N5 C6 C3 179.6(3) . . . . ?
N4 C7 C6 N5 0.3(4) . . . . ?
C8 C7 C6 N5 174.8(4) . . . . ?
N4 C7 C6 C3 -179.4(4) . . . . ?
C8 C7 C6 C3 -4.9(7) . . . . ?
C31 N10 C24 C25 0.7(4) . . . . ?
C31 N10 C24 C21 -177.7(3) . . . . ?
C25 C24 C21 C22 148.7(4) . . . . ?
N10 C24 C21 C22 -33.3(5) . . . . ?
C25 C24 C21 C20 -33.6(6) . . . . ?
N10 C24 C21 C20 144.5(4) . . . . ?
C24 N10 C31 N9 0.1(4) . . . . ?
C24 N10 C31 C32 -178.7(4) . . . . ?
C25 N9 C31 N10 -0.9(5) . . . . ?
C25 N9 C31 C32 177.9(4) . . . . ?
N5 C6 C3 C4 147.3(4) . . . . ?
C7 C6 C3 C4 -33.1(6) . . . . ?
N5 C6 C3 C2 -33.8(5) . . . . ?
C7 C6 C3 C2 145.9(4) . . . . ?
C40 C39 C38 C43 1.6(5) . . . . ?
C40 C39 C38 C37 -174.0(3) . . . . ?
C4 C3 C2 C1 2.1(5) . . . . ?
C6 C3 C2 C1 -176.9(3) . . . . ?
C12 C8 C9 C10 2.1(5) . . . . ?
C7 C8 C9 C10 -174.0(3) . . . . ?
C35 C36 C32 C33 -0.3(6) . . . . ?
C35 C36 C32 C31 179.6(4) . . . . ?
N10 C31 C32 C36 5.9(6) . . . . ?
N9 C31 C32 C36 -172.8(4) . . . . ?
N10 C31 C32 C33 -174.1(4) . . . . ?
N9 C31 C32 C33 7.2(6) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
Zn1 N1 C1 C2 -173.2(3) . . . . ?
C3 C2 C1 N1 -2.1(6) . . . . ?
C42 C41 C40 C39 -0.4(5) . . . . ?
C42 C41 C40 C44 -179.9(3) . . . . ?
C38 C39 C40 C41 -1.3(5) . . . . ?
C38 C39 C40 C44 178.2(3) . . . . ?
C39 C38 C43 C42 -0.2(5) . . . . ?
C37 C38 C43 C42 175.2(3) . . . . ?
C40 C41 C42 O5 -177.2(3) . . . . ?
C40 C41 C42 C43 1.7(5) . . . . ?
C38 C43 C42 O5 177.4(3) . . . . ?
C38 C43 C42 C41 -1.4(5) . . . . ?
C43 C38 C37 O1 -5.1(5) . . . . ?
C39 C38 C37 O1 170.4(3) . . . . ?
C43 C38 C37 O2 174.1(3) . . . . ?
C39 C38 C37 O2 -10.4(5) . . . . ?
C6 C7 N4 C13 -0.3(4) . . . . ?
C8 C7 N4 C13 -175.6(3) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C6 C3 C4 C5 177.8(3) . . . . ?
C34 N8 C35 C36 -1.0(6) . . . . ?
C32 C36 C35 N8 0.7(6) . . . . ?
C22 C21 C20 C19 1.5(5) . . . . ?
C24 C21 C20 C19 -176.2(4) . . . . ?
C17 N3 C16 C15 3.5(7) . . . . ?
C35 N8 C34 C33 1.0(6) . . . . ?
C1 N1 C5 C4 0.0(5) . . . . ?
Zn1 N1 C5 C4 174.5(3) . . . . ?
C3 C4 C5 N1 0.1(5) . . . . ?
C41 C40 C44 O4 -9.6(5) . . . . ?
C39 C40 C44 O4 170.9(3) . . . . ?
C41 C40 C44 O3 170.8(3) . . . . ?
C39 C40 C44 O3 -8.7(5) . . . . ?
C16 N3 C17 C18 -2.4(7) . . . . ?
C14 C18 C17 N3 -0.7(7) . . . . ?
C9 C8 C12 C11 -1.7(5) . . . . ?
C7 C8 C12 C11 174.5(3) . . . . ?
C19 N6 C23 C22 1.2(6) . . . . ?
Zn1 N6 C23 C22 -178.1(3) . . . . ?
C17 C18 C14 C15 2.6(7) . . . . ?
C17 C18 C14 C13 -176.8(4) . . . . ?
N8 C34 C33 C32 -0.6(6) . . . . ?
C36 C32 C33 C34 0.3(6) . . . . ?
C31 C32 C33 C34 -179.6(4) . . . . ?
N10 C24 C25 N9 -1.2(4) . . . . ?
C21 C24 C25 N9 177.0(4) . . . . ?
N10 C24 C25 C26 175.5(4) . . . . ?
C21 C24 C25 C26 -6.3(7) . . . . ?
C31 N9 C25 C24 1.3(4) . . . . ?
C31 N9 C25 C26 -175.9(3) . . . . ?
C27 C26 C25 C24 -44.9(6) . . . . ?
C30 C26 C25 C24 134.6(4) . . . . ?
C27 C26 C25 N9 131.4(4) . . . . ?
C30 C26 C25 N9 -49.1(5) . . . . ?
N6 C23 C22 C21 -3.3(6) . . . . ?
C20 C21 C22 C23 1.8(5) . . . . ?
C24 C21 C22 C23 179.7(4) . . . . ?
C23 N6 C19 C20 2.5(5) . . . . ?
Zn1 N6 C19 C20 -178.3(3) . . . . ?
C21 C20 C19 N6 -3.9(6) . . . . ?
C7 N4 C13 N5 0.2(4) . . . . ?
C7 N4 C13 C14 177.3(3) . . . . ?
C6 N5 C13 N4 -0.1(4) . . . . ?
C6 N5 C13 C14 -177.1(4) . . . . ?
C18 C14 C13 N4 8.5(6) . . . . ?
C15 C14 C13 N4 -170.9(4) . . . . ?
C18 C14 C13 N5 -174.8(4) . . . . ?
C15 C14 C13 N5 5.8(6) . . . . ?
N3 C16 C15 C14 -1.6(7) . . . . ?
C18 C14 C15 C16 -1.5(7) . . . . ?
C13 C14 C15 C16 177.9(4) . . . . ?
C28 N7 C29 C30 -0.3(6) . . . . ?
Zn1 N7 C29 C30 179.9(3) 1_545 . . . ?
C30 C26 C27 C28 1.8(6) . . . . ?
C25 C26 C27 C28 -178.7(3) . . . . ?
C29 N7 C28 C27 2.3(5) . . . . ?
Zn1 N7 C28 C27 -177.9(3) 1_545 . . . ?
C26 C27 C28 N7 -3.2(6) . . . . ?
N7 C29 C30 C26 -0.8(6) . . . . ?
C27 C26 C30 C29 0.0(6) . . . . ?
C25 C26 C30 C29 -179.5(4) . . . . ?
C10 N2 C11 C12 1.0(5) . . . . ?
Zn1 N2 C11 C12 -172.2(3) 1_545 . . . ?
C8 C12 C11 N2 0.1(5) . . . . ?
C11 N2 C10 C9 -0.6(5) . . . . ?
Zn1 N2 C10 C9 172.7(3) 1_545 . . . ?
C8 C9 C10 N2 -1.0(5) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.031 0.000 0.000 266.6 29.2
2 -0.095 1.000 0.500 272.0 40.6
3 0.347 0.521 0.269 8.1 0.6
4 0.652 0.479 0.731 8.0 0.9
_platon_squeeze_details          
; ?
;


_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC5
_database_code_depnum_ccdc_archive 'CCDC 971385'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H14 N5 O4 Zn'
_chemical_formula_weight         489.76

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'

_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                   10.441(2)
_cell_length_b                   9.816(2)
_cell_length_c                   20.601(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.04(3)
_cell_angle_gamma                90.00
_cell_volume                     2108.6(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             996
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18473
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.95
_diffrn_reflns_theta_max         28.30
_reflns_number_total             5215
_reflns_number_gt                4506
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0428P)²+0.9495P] 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         5215
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0728
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.002
_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
Zn1 Zn 0.482186(15) 0.997858(14) 0.125086(7) 0.02058(6) Uani 1 1 d . . .
O1 O 0.44611(10) 0.82917(10) 0.07795(5) 0.0291(2) Uani 1 1 d . . .
O2 O 0.65633(10) 0.79575(11) 0.07757(6) 0.0361(3) Uani 1 1 d . . .
O3 O 0.44913(13) 0.71373(12) -0.14389(5) 0.0417(3) Uani 1 1 d . . .
O4 O 0.51703(12) 0.85140(10) -0.06363(5) 0.0343(3) Uani 1 1 d . . .
N1 N 0.63132(12) 0.99841(11) 0.19301(6) 0.0240(2) Uani 1 1 d . . .
N2 N 1.33621(12) 1.02423(12) 0.18754(6) 0.0253(2) Uani 1 1 d . . .
N3 N 1.01511(19) 1.2308(2) 0.63192(8) 0.0604(5) Uani 1 1 d . . .
N4 N 0.89680(13) 1.11818(18) 0.39486(7) 0.0419(4) Uani 1 1 d . . .
N5 N 1.10568(12) 1.15286(16) 0.39019(6) 0.0365(3) Uani 1 1 d . . .
H5A H 1.1828 1.1762 0.4021 0.044 Uiso 1 1 calc R . .
C1 C 0.54438(13) 0.76319(13) 0.06205(6) 0.0221(3) Uani 1 1 d . . .
C2 C 0.52011(13) 0.63008(13) 0.02721(6) 0.0211(3) Uani 1 1 d . . .
C3 C 0.49024(13) 0.61687(13) -0.03973(6) 0.0215(3) Uani 1 1 d . . .
C4 C 0.48329(14) 0.73505(14) -0.08667(7) 0.0249(3) Uani 1 1 d . . .
C6 C 0.74694(15) 1.03659(17) 0.17442(7) 0.0302(3) Uani 1 1 d . . .
H6A H 0.7589 1.0455 0.1302 0.036 Uiso 1 1 calc R . .
C7 C 0.84894(14) 1.06327(18) 0.21763(7) 0.0325(3) Uani 1 1 d . . .
H7A H 0.9276 1.0894 0.2025 0.039 Uiso 1 1 calc R . .
C8 C 0.83361(14) 1.05085(17) 0.28412(7) 0.0293(3) Uani 1 1 d . . .
C9 C 0.71390(16) 1.00780(17) 0.30343(8) 0.0327(3) Uani 1 1 d . . .
H9A H 0.6999 0.9961 0.3473 0.039 Uiso 1 1 calc R . .
C10 C 0.61694(15) 0.98290(15) 0.25721(8) 0.0281(3) Uani 1 1 d . . .
H10A H 0.5379 0.9541 0.2708 0.034 Uiso 1 1 calc R . .
C11 C 0.93314(14) 1.08785(18) 0.33345(7) 0.0333(3) Uani 1 1 d . . .
C12 C 1.06429(14) 1.10641(17) 0.32967(7) 0.0313(3) Uani 1 1 d . . .
C13 C 1.15571(13) 1.07757(16) 0.27988(7) 0.0274(3) Uani 1 1 d . . .
C14 C 1.14593(15) 0.96265(18) 0.24000(8) 0.0336(3) Uani 1 1 d . . .
H14A H 1.0788 0.9014 0.2439 0.040 Uiso 1 1 calc R . .
C15 C 1.23653(15) 0.94043(16) 0.19472(8) 0.0316(3) Uani 1 1 d . . .
H15A H 1.2281 0.8641 0.1681 0.038 Uiso 1 1 calc R . .
C16 C 1.34641(14) 1.13391(15) 0.22686(7) 0.0289(3) Uani 1 1 d . . .
H16A H 1.4153 1.1927 0.2226 0.035 Uiso 1 1 calc R . .
C17 C 1.25979(15) 1.16296(16) 0.27289(7) 0.0304(3) Uani 1 1 d . . .
H17A H 1.2710 1.2395 0.2992 0.036 Uiso 1 1 calc R . .
C18 C 1.00282(15) 1.1552(2) 0.42776(8) 0.0407(4) Uani 1 1 d . . .
C19 C 1.00905(16) 1.1857(2) 0.49762(8) 0.0453(5) Uani 1 1 d . . .
C20 C 1.12191(19) 1.2217(3) 0.53165(9) 0.0577(6) Uani 1 1 d . . .
H20A H 1.1979 1.2309 0.5105 0.069 Uiso 1 1 calc R . .
C21 C 1.1189(2) 1.2435(3) 0.59789(10) 0.0652(7) Uani 1 1 d . . .
H21A H 1.1950 1.2688 0.6202 0.078 Uiso 1 1 calc R . .
C22 C 0.9076(2) 1.1959(2) 0.59834(10) 0.0537(5) Uani 1 1 d . . .
H22A H 0.8332 1.1867 0.6209 0.064 Uiso 1 1 calc R . .
C23 C 0.89967(18) 1.1725(2) 0.53225(9) 0.0487(5) Uani 1 1 d . . .
H23A H 0.8220 1.1483 0.5113 0.058 Uiso 1 1 calc R . .
C5 C 0.47006(15) 0.48659(13) -0.06530(7) 0.0237(3) Uani 1 1 d . . .
H5B H 0.4492 0.4775 -0.1095 0.028 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 O1 1.9463(10) . ?
Zn1 O4 1.9478(11) 3_675 ?
Zn1 N1 2.0377(14) . ?
Zn1 N2 2.0624(14) 1_455 ?
O1 C1 1.2709(17) . ?
O2 C1 1.2375(18) . ?
O3 C4 1.2313(18) . ?
O4 C4 1.2792(18) . ?
O4 Zn1 1.9478(11) 3_675 ?
N1 C6 1.339(2) . ?
N1 C10 1.348(2) . ?
N2 C15 1.341(2) . ?
N2 C16 1.3481(19) . ?
N2 Zn1 2.0624(14) 1_655 ?
N3 C21 1.328(3) . ?
N3 C22 1.332(3) . ?
N4 C18 1.318(2) . ?
N4 C11 1.3726(19) . ?
N5 C18 1.357(2) . ?
N5 C12 1.3756(19) . ?
N5 H5A 0.8600 . ?
C1 C2 1.5058(18) . ?
C2 C5 1.3891(19) 3_665 ?
C2 C3 1.4037(19) . ?
C3 C5 1.3948(18) . ?
C3 C4 1.5096(19) . ?
C6 C7 1.377(2) . ?
C6 H6A 0.9300 . ?
C7 C8 1.393(2) . ?
C7 H7A 0.9300 . ?
C8 C9 1.397(2) . ?
C8 C11 1.460(2) . ?
C9 C10 1.374(2) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.388(2) . ?
C12 C13 1.465(2) . ?
C13 C17 1.386(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.381(2) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.375(2) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.468(2) . ?
C19 C23 1.385(2) . ?
C19 C20 1.385(3) . ?
C20 C21 1.383(3) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C5 C2 1.3891(19) 3_665 ?
C5 H5B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 109.23(5) . 3_675 ?
O1 Zn1 N1 117.75(5) . . ?
O4 Zn1 N1 114.52(5) 3_675 . ?
O1 Zn1 N2 106.75(5) . 1_455 ?
O4 Zn1 N2 109.81(5) 3_675 1_455 ?
N1 Zn1 N2 97.72(5) . 1_455 ?
C1 O1 Zn1 115.13(9) . . ?
C4 O4 Zn1 116.59(9) . 3_675 ?
C6 N1 C10 117.47(13) . . ?
C6 N1 Zn1 118.17(10) . . ?
C10 N1 Zn1 123.56(10) . . ?
C15 N2 C16 117.43(13) . . ?
C15 N2 Zn1 126.54(10) . 1_655 ?
C16 N2 Zn1 115.95(10) . 1_655 ?
C21 N3 C22 116.05(17) . . ?
C18 N4 C11 105.55(13) . . ?
C18 N5 C12 107.60(13) . . ?
C18 N5 H5A 126.2 . . ?
C12 N5 H5A 126.2 . . ?
O2 C1 O1 124.49(13) . . ?
O2 C1 C2 118.69(12) . . ?
O1 C1 C2 116.57(12) . . ?
C5 C2 C3 118.99(12) 3_665 . ?
C5 C2 C1 116.15(12) 3_665 . ?
C3 C2 C1 124.86(11) . . ?
C5 C3 C2 118.49(12) . . ?
C5 C3 C4 117.48(12) . . ?
C2 C3 C4 123.98(11) . . ?
O3 C4 O4 124.56(13) . . ?
O3 C4 C3 118.97(13) . . ?
O4 C4 C3 116.45(12) . . ?
N1 C6 C7 123.13(14) . . ?
N1 C6 H6A 118.4 . . ?
C7 C6 H6A 118.4 . . ?
C6 C7 C8 119.61(14) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 117.24(14) . . ?
C7 C8 C11 123.23(14) . . ?
C9 C8 C11 119.44(14) . . ?
C10 C9 C8 119.59(14) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N1 C10 C9 122.93(14) . . ?
N1 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
N4 C11 C12 110.18(13) . . ?
N4 C11 C8 118.30(13) . . ?
C12 C11 C8 131.41(14) . . ?
N5 C12 C11 104.85(13) . . ?
N5 C12 C13 120.89(13) . . ?
C11 C12 C13 134.05(14) . . ?
C17 C13 C14 117.43(14) . . ?
C17 C13 C12 119.96(14) . . ?
C14 C13 C12 122.55(14) . . ?
C15 C14 C13 119.60(14) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
N2 C15 C14 122.76(14) . . ?
N2 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
N2 C16 C17 123.11(14) . . ?
N2 C16 H16A 118.4 . . ?
C17 C16 H16A 118.4 . . ?
C16 C17 C13 119.64(14) . . ?
C16 C17 H17A 120.2 . . ?
C13 C17 H17A 120.2 . . ?
N4 C18 N5 111.75(14) . . ?
N4 C18 C19 123.56(15) . . ?
N5 C18 C19 124.56(15) . . ?
C23 C19 C20 117.78(16) . . ?
C23 C19 C18 119.41(16) . . ?
C20 C19 C18 122.74(16) . . ?
C21 C20 C19 118.43(19) . . ?
C21 C20 H20A 120.8 . . ?
C19 C20 H20A 120.8 . . ?
N3 C21 C20 124.6(2) . . ?
N3 C21 H21A 117.7 . . ?
C20 C21 H21A 117.7 . . ?
N3 C22 C23 124.09(19) . . ?
N3 C22 H22A 118.0 . . ?
C23 C22 H22A 118.0 . . ?
C22 C23 C19 119.04(18) . . ?
C22 C23 H23A 120.5 . . ?
C19 C23 H23A 120.5 . . ?
C2 C5 C3 122.51(13) 3_665 . ?
C2 C5 H5B 118.7 3_665 . ?
C3 C5 H5B 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Zn1 O1 C1 93.25(11) 3_675 . . . ?
N1 Zn1 O1 C1 -39.60(12) . . . . ?
N2 Zn1 O1 C1 -148.08(10) 1_455 . . . ?
O1 Zn1 N1 C6 92.15(12) . . . . ?
O4 Zn1 N1 C6 -38.32(12) 3_675 . . . ?
N2 Zn1 N1 C6 -154.28(11) 1_455 . . . ?
O1 Zn1 N1 C10 -98.38(12) . . . . ?
O4 Zn1 N1 C10 131.15(11) 3_675 . . . ?
N2 Zn1 N1 C10 15.20(12) 1_455 . . . ?
Zn1 O1 C1 O2 4.07(19) . . . . ?
Zn1 O1 C1 C2 178.28(9) . . . . ?
O2 C1 C2 C5 76.40(17) . . . 3_665 ?
O1 C1 C2 C5 -98.16(16) . . . 3_665 ?
O2 C1 C2 C3 -102.93(17) . . . . ?
O1 C1 C2 C3 82.51(18) . . . . ?
C5 C2 C3 C5 0.7(2) 3_665 . . . ?
C1 C2 C3 C5 -179.94(13) . . . . ?
C5 C2 C3 C4 -176.87(13) 3_665 . . . ?
C1 C2 C3 C4 2.4(2) . . . . ?
Zn1 O4 C4 O3 -1.7(2) 3_675 . . . ?
Zn1 O4 C4 C3 176.52(9) 3_675 . . . ?
C5 C3 C4 O3 6.5(2) . . . . ?
C2 C3 C4 O3 -175.89(15) . . . . ?
C5 C3 C4 O4 -171.90(14) . . . . ?
C2 C3 C4 O4 5.7(2) . . . . ?
C10 N1 C6 C7 -1.6(2) . . . . ?
Zn1 N1 C6 C7 168.54(13) . . . . ?
N1 C6 C7 C8 -0.1(3) . . . . ?
C6 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C11 -174.79(16) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C11 C8 C9 C10 175.05(15) . . . . ?
C6 N1 C10 C9 1.7(2) . . . . ?
Zn1 N1 C10 C9 -167.84(12) . . . . ?
C8 C9 C10 N1 -0.2(2) . . . . ?
C18 N4 C11 C12 0.4(2) . . . . ?
C18 N4 C11 C8 -176.40(17) . . . . ?
C7 C8 C11 N4 157.30(17) . . . . ?
C9 C8 C11 N4 -19.0(3) . . . . ?
C7 C8 C11 C12 -18.7(3) . . . . ?
C9 C8 C11 C12 165.04(18) . . . . ?
C18 N5 C12 C11 2.4(2) . . . . ?
C18 N5 C12 C13 -173.04(16) . . . . ?
N4 C11 C12 N5 -1.7(2) . . . . ?
C8 C11 C12 N5 174.46(19) . . . . ?
N4 C11 C12 C13 172.83(18) . . . . ?
C8 C11 C12 C13 -11.0(3) . . . . ?
N5 C12 C13 C17 -39.6(2) . . . . ?
C11 C12 C13 C17 146.5(2) . . . . ?
N5 C12 C13 C14 137.66(17) . . . . ?
C11 C12 C13 C14 -36.2(3) . . . . ?
C17 C13 C14 C15 -1.7(2) . . . . ?
C12 C13 C14 C15 -178.98(15) . . . . ?
C16 N2 C15 C14 0.1(2) . . . . ?
Zn1 N2 C15 C14 176.88(12) 1_655 . . . ?
C13 C14 C15 N2 0.9(3) . . . . ?
C15 N2 C16 C17 -0.4(2) . . . . ?
Zn1 N2 C16 C17 -177.45(12) 1_655 . . . ?
N2 C16 C17 C13 -0.5(2) . . . . ?
C14 C13 C17 C16 1.5(2) . . . . ?
C12 C13 C17 C16 178.84(14) . . . . ?
C11 N4 C18 N5 1.2(2) . . . . ?
C11 N4 C18 C19 -174.8(2) . . . . ?
C12 N5 C18 N4 -2.4(2) . . . . ?
C12 N5 C18 C19 173.7(2) . . . . ?
N4 C18 C19 C23 1.7(3) . . . . ?
N5 C18 C19 C23 -173.9(2) . . . . ?
N4 C18 C19 C20 178.6(2) . . . . ?
N5 C18 C19 C20 3.0(4) . . . . ?
C23 C19 C20 C21 -0.6(4) . . . . ?
C18 C19 C20 C21 -177.6(2) . . . . ?
C22 N3 C21 C20 -0.7(4) . . . . ?
C19 C20 C21 N3 0.9(4) . . . . ?
C21 N3 C22 C23 0.3(4) . . . . ?
N3 C22 C23 C19 -0.1(4) . . . . ?
C20 C19 C23 C22 0.2(3) . . . . ?
C18 C19 C23 C22 177.3(2) . . . . ?
C2 C3 C5 C2 -0.8(2) . . . 3_665 ?
C4 C3 C5 C2 177.00(13) . . . 3_665 ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 78.7 16.7
2 1.000 0.500 0.500 78.8 16.7
_platon_squeeze_details          
; ?
;

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.051
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 971387'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H32 Cu N10 O9'
_chemical_formula_weight         932.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   8.7507(18)
_cell_length_b                   9.6193(19)
_cell_length_c                   29.783(6)
_cell_angle_alpha                83.82(3)
_cell_angle_beta                 87.73(3)
_cell_angle_gamma                86.26(3)
_cell_volume                     2485.8(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2730
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.30

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24414
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         28.41
_reflns_number_total             12285
_reflns_number_gt                6464
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0812P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12285
_refine_ls_number_parameters     595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1433
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_restrained_S_all      0.890
_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
C46 C 1.3195(4) 0.6644(4) 0.46893(12) 0.0520(10) Uani 1 1 d . . .
H46A H 1.2846 0.7490 0.4793 0.062 Uiso 1 1 calc R . .
C45 C 1.4241(5) 0.6620(4) 0.43261(12) 0.0580(11) Uani 1 1 d . . .
H45A H 1.4581 0.7464 0.4189 0.070 Uiso 1 1 calc R . .
N8 N 1.4775(3) 0.5433(4) 0.41673(9) 0.0502(8) Uani 1 1 d . . .
C44 C 1.4249(5) 0.4245(4) 0.43567(12) 0.0575(10) Uani 1 1 d . . .
H44A H 1.4593 0.3415 0.4241 0.069 Uiso 1 1 calc R . .
C43 C 1.3209(4) 0.4182(4) 0.47186(11) 0.0507(9) Uani 1 1 d . . .
H43A H 1.2868 0.3324 0.4843 0.061 Uiso 1 1 calc R . .
C42 C 1.2681(4) 0.5399(4) 0.48940(10) 0.0384(8) Uani 1 1 d . . .
C41 C 1.1678(4) 0.5352(3) 0.53005(10) 0.0353(7) Uani 1 1 d . . .
N9 N 1.1352(3) 0.4159(3) 0.55513(8) 0.0361(6) Uani 1 1 d . . .
H9A H 1.1626 0.3321 0.5493 0.043 Uiso 1 1 calc R . .
N7 N 0.8873(3) 0.1496(3) 0.69340(8) 0.0336(6) Uani 1 1 d . . .
C38 C 1.0279(4) 0.1362(3) 0.67401(11) 0.0398(8) Uani 1 1 d . . .
H38A H 1.0901 0.0571 0.6834 0.048 Uiso 1 1 calc R . .
C37 C 1.0847(4) 0.2309(3) 0.64163(11) 0.0396(8) Uani 1 1 d . . .
H37A H 1.1830 0.2163 0.6293 0.047 Uiso 1 1 calc R . .
N2 N 0.7243(3) 0.1249(2) 0.78012(8) 0.0294(6) Uani 1 1 d . . .
C20 C 0.8082(4) 0.2233(3) 0.79374(10) 0.0349(7) Uani 1 1 d . . .
H20A H 0.9059 0.2335 0.7809 0.042 Uiso 1 1 calc R . .
C19 C 0.7575(4) 0.3091(3) 0.82552(10) 0.0375(8) Uani 1 1 d . . .
H19A H 0.8195 0.3766 0.8337 0.045 Uiso 1 1 calc R . .
C22 C 0.5265(4) 0.1894(3) 0.83243(10) 0.0352(7) Uani 1 1 d . . .
H22A H 0.4303 0.1733 0.8456 0.042 Uiso 1 1 calc R . .
C27 C 0.1780(4) 0.5570(4) 1.03572(12) 0.0511(9) Uani 1 1 d . . .
H27A H 0.1586 0.6361 1.0509 0.061 Uiso 1 1 calc R . .
N3 N 0.1101(3) 0.4425(3) 1.05111(9) 0.0503(8) Uani 1 1 d . . .
C28 C 0.2760(4) 0.5664(4) 0.99845(11) 0.0446(9) Uani 1 1 d . . .
H28A H 0.3208 0.6498 0.9887 0.054 Uiso 1 1 calc R . .
C26 C 0.1393(4) 0.3301(4) 1.02980(12) 0.0525(10) Uani 1 1 d . . .
H26A H 0.0925 0.2485 1.0406 0.063 Uiso 1 1 calc R . .
C25 C 0.2359(4) 0.3283(4) 0.99225(11) 0.0503(10) Uani 1 1 d . . .
H25A H 0.2537 0.2469 0.9781 0.060 Uiso 1 1 calc R . .
C4 C 1.1936(3) 0.4879(3) 0.79618(10) 0.0312(7) Uani 1 1 d . . .
H4A H 1.1591 0.4163 0.8168 0.037 Uiso 1 1 calc R . .
C8 C 1.0968(4) 0.6518(3) 0.85130(11) 0.0369(7) Uani 1 1 d . . .
C3 C 1.1695(3) 0.6250(3) 0.80615(10) 0.0305(7) Uani 1 1 d . . .
C9 C 1.2960(4) 0.3020(3) 0.74880(11) 0.0363(7) Uani 1 1 d . . .
C5 C 1.2673(3) 0.4538(3) 0.75654(10) 0.0276(6) Uani 1 1 d . . .
C10 C 1.4159(4) 0.5360(3) 0.68388(11) 0.0368(8) Uani 1 1 d . . .
C6 C 1.3220(3) 0.5612(3) 0.72618(10) 0.0296(7) Uani 1 1 d . . .
C7 C 1.2944(3) 0.6990(3) 0.73541(10) 0.0314(7) Uani 1 1 d . . .
H7A H 1.3291 0.7704 0.7147 0.038 Uiso 1 1 calc R . .
C2 C 1.2167(3) 0.7338(3) 0.77465(10) 0.0285(6) Uani 1 1 d . . .
O2 O 1.2834(3) 0.9645(3) 0.77977(12) 0.0827(10) Uani 1 1 d . . .
C1 C 1.1759(4) 0.8909(4) 0.77663(11) 0.0383(8) Uani 1 1 d . . .
Cu1 Cu 0.79890(5) 0.99161(4) 0.734229(12) 0.03450(13) Uani 1 1 d . . .
N4 N 0.4552(3) 0.3406(3) 0.91480(8) 0.0358(6) Uani 1 1 d . . .
H4B H 0.4330 0.2555 0.9228 0.043 Uiso 1 1 calc R . .
C31 C 0.9688(4) 0.6890(3) 0.62102(11) 0.0367(7) Uani 1 1 d . . .
O4 O 1.0381(3) 0.5426(3) 0.87273(9) 0.0660(8) Uani 1 1 d . . .
N6 N 0.8577(3) 0.8612(3) 0.68625(9) 0.0369(6) Uani 1 1 d . . .
O5 O 1.2063(3) 0.2199(2) 0.77216(9) 0.0552(7) Uani 1 1 d . . .
H5 H 1.2120 0.1314 0.7721 0.066 Uiso 1 1 d R . .
N1 N 0.7335(3) 0.8314(3) 0.77924(8) 0.0323(6) Uani 1 1 d . . .
O6 O 1.3982(3) 0.2659(2) 0.72320(8) 0.0553(7) Uani 1 1 d . . .
O3 O 1.0949(3) 0.7638(3) 0.86588(8) 0.0568(7) Uani 1 1 d . . .
C34 C 1.0315(4) 0.5976(3) 0.58806(10) 0.0330(7) Uani 1 1 d . . .
N5 N 0.4651(3) 0.5701(3) 0.91474(8) 0.0367(6) Uani 1 1 d . . .
C17 C 0.5441(4) 0.3871(3) 0.87825(10) 0.0338(7) Uani 1 1 d . . .
O1 O 1.0429(3) 0.9338(3) 0.77215(9) 0.0573(7) Uani 1 1 d . . .
C35 C 1.0499(3) 0.4539(3) 0.59165(10) 0.0331(7) Uani 1 1 d . . .
C13 C 0.6178(3) 0.6322(3) 0.84428(10) 0.0319(7) Uani 1 1 d . . .
O1W O 0.5549(3) 1.0248(3) 0.69994(9) 0.0613(7) Uani 1 1 d . . .
H1WA H 0.5009 0.9939 0.6805 0.074 Uiso 1 1 d R . .
H1WB H 0.4881 1.0929 0.7004 0.074 Uiso 1 1 d R . .
C36 C 0.9945(3) 0.3496(3) 0.62706(10) 0.0304(7) Uani 1 1 d . . .
C16 C 0.5505(4) 0.5297(3) 0.87808(10) 0.0328(7) Uani 1 1 d . . .
O7 O 1.5484(3) 0.5621(4) 0.68083(10) 0.0805(10) Uani 1 1 d . . .
C23 C 0.4095(4) 0.4521(3) 0.93560(10) 0.0355(7) Uani 1 1 d . . .
N10 N 1.1064(3) 0.6481(3) 0.54864(8) 0.0403(7) Uani 1 1 d . . .
C12 C 0.5985(4) 0.6257(3) 0.79852(10) 0.0341(7) Uani 1 1 d . . .
H12A H 0.5477 0.5528 0.7889 0.041 Uiso 1 1 calc R . .
C24 C 0.3066(4) 0.4489(3) 0.97576(10) 0.0354(7) Uani 1 1 d . . .
C18 C 0.6103(4) 0.2949(3) 0.84594(10) 0.0330(7) Uani 1 1 d . . .
C21 C 0.5848(3) 0.1098(3) 0.79999(10) 0.0339(7) Uani 1 1 d . . .
H21A H 0.5253 0.0416 0.7911 0.041 Uiso 1 1 calc R . .
C14 C 0.6999(4) 0.7404(3) 0.85628(10) 0.0359(7) Uani 1 1 d . . .
H14A H 0.7157 0.7487 0.8866 0.043 Uiso 1 1 calc R . .
C11 C 0.6548(3) 0.7273(3) 0.76769(10) 0.0327(7) Uani 1 1 d . . .
H11A H 0.6373 0.7236 0.7373 0.039 Uiso 1 1 calc R . .
C39 C 0.8019(4) 0.2649(3) 0.67962(11) 0.0379(8) Uani 1 1 d . . .
H39A H 0.7040 0.2768 0.6925 0.045 Uiso 1 1 calc R . .
C15 C 0.7573(4) 0.8345(3) 0.82351(10) 0.0342(7) Uani 1 1 d . . .
H15A H 0.8156 0.9040 0.8321 0.041 Uiso 1 1 calc R . .
C29 C 0.9367(4) 0.7413(4) 0.69691(11) 0.0392(8) Uani 1 1 d . . .
H29A H 0.9560 0.7158 0.7273 0.047 Uiso 1 1 calc R . .
C40 C 0.8501(4) 0.3663(3) 0.64767(10) 0.0368(7) Uani 1 1 d . . .
H40A H 0.7869 0.4459 0.6397 0.044 Uiso 1 1 calc R . .
C30 C 0.9919(4) 0.6525(4) 0.66678(11) 0.0393(8) Uani 1 1 d . . .
H30A H 1.0445 0.5683 0.6767 0.047 Uiso 1 1 calc R . .
O8 O 1.3384(2) 0.4928(3) 0.65260(7) 0.0456(6) Uani 1 1 d . . .
H8 H 1.3918 0.4692 0.6299 0.055 Uiso 1 1 d R . .
C32 C 0.8865(4) 0.8122(4) 0.60937(12) 0.0513(9) Uani 1 1 d . . .
H32A H 0.8665 0.8401 0.5792 0.062 Uiso 1 1 calc R . .
C33 C 0.8327(5) 0.8957(4) 0.64236(11) 0.0513(10) Uani 1 1 d . . .
H33A H 0.7770 0.9792 0.6336 0.062 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
C46 C45 1.391(5) . ?
C46 C42 1.378(5) . ?
C46 H46A 0.9300 . ?
C45 N8 1.333(5) . ?
C45 H45A 0.9300 . ?
N8 C44 1.321(5) . ?
C44 C43 1.381(5) . ?
C44 H44A 0.9300 . ?
C43 C42 1.378(5) . ?
C43 H43A 0.9300 . ?
C42 C41 1.465(4) . ?
C41 N9 1.340(4) . ?
C41 N10 1.344(4) . ?
N9 C35 1.364(4) . ?
N9 H9A 0.8600 . ?
N7 C39 1.332(4) . ?
N7 C38 1.343(4) . ?
N7 Cu1 2.017(2) 1_545 ?
C38 C37 1.356(4) . ?
C38 H38A 0.9300 . ?
C37 C36 1.384(4) . ?
C37 H37A 0.9300 . ?
N2 C20 1.340(3) . ?
N2 C21 1.345(4) . ?
N2 Cu1 2.034(2) 1_545 ?
C20 C19 1.365(4) . ?
C20 H20A 0.9300 . ?
C19 C18 1.411(4) . ?
C19 H19A 0.9300 . ?
C22 C21 1.360(4) . ?
C22 C18 1.392(4) . ?
C22 H22A 0.9300 . ?
C27 N3 1.316(4) . ?
C27 C28 1.374(4) . ?
C27 H27A 0.9300 . ?
N3 C26 1.317(5) . ?
C28 C24 1.384(4) . ?
C28 H28A 0.9300 . ?
C26 C25 1.376(5) . ?
C26 H26A 0.9300 . ?
C25 C24 1.384(4) . ?
C25 H25A 0.9300 . ?
C4 C5 1.383(4) . ?
C4 C3 1.384(4) . ?
C4 H4A 0.9300 . ?
C8 O3 1.203(4) . ?
C8 O4 1.294(4) . ?
C8 C3 1.505(4) . ?
C3 C2 1.400(4) . ?
C9 O6 1.210(4) . ?
C9 O5 1.282(4) . ?
C9 C5 1.506(4) . ?
C5 C6 1.394(4) . ?
C10 O7 1.200(4) . ?
C10 O8 1.293(4) . ?
C10 C6 1.510(4) . ?
C6 C7 1.387(4) . ?
C7 C2 1.390(4) . ?
C7 H7A 0.9300 . ?
C2 C1 1.536(4) . ?
O2 C1 1.225(4) . ?
C1 O1 1.217(4) . ?
Cu1 N7 2.017(3) 1_565 ?
Cu1 N1 2.027(3) . ?
Cu1 N6 2.031(3) . ?
Cu1 N2 2.034(2) 1_565 ?
Cu1 O1W 2.391(3) . ?
N4 C23 1.328(4) . ?
N4 C17 1.365(4) . ?
N4 H4B 0.8600 . ?
C31 C32 1.365(5) . ?
C31 C30 1.390(4) . ?
C31 C34 1.456(4) . ?
N6 C29 1.320(4) . ?
N6 C33 1.337(4) . ?
O5 H5 0.8500 . ?
N1 C11 1.333(4) . ?
N1 C15 1.347(4) . ?
C34 C35 1.374(4) . ?
C34 N10 1.379(4) . ?
N5 C23 1.344(4) . ?
N5 C16 1.375(4) . ?
C17 C16 1.376(4) . ?
C17 C18 1.457(4) . ?
C35 C36 1.466(4) . ?
C13 C14 1.388(4) . ?
C13 C12 1.389(4) . ?
C13 C16 1.466(4) . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8500 . ?
C36 C40 1.390(4) . ?
C23 C24 1.468(4) . ?
C12 C11 1.369(4) . ?
C12 H12A 0.9300 . ?
C21 H21A 0.9300 . ?
C14 C15 1.361(4) . ?
C14 H14A 0.9300 . ?
C11 H11A 0.9300 . ?
C39 C40 1.363(4) . ?
C39 H39A 0.9300 . ?
C15 H15A 0.9300 . ?
C29 C30 1.359(4) . ?
C29 H29A 0.9300 . ?
C40 H40A 0.9300 . ?
C30 H30A 0.9300 . ?
O8 H8 0.8500 . ?
C32 C33 1.384(5) . ?
C32 H32A 0.9300 . ?
C33 H33A 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
C45 C46 C42 119.2(3) . . ?
C45 C46 H46A 120.4 . . ?
C42 C46 H46A 120.4 . . ?
N8 C45 C46 122.4(4) . . ?
N8 C45 H45A 118.8 . . ?
C46 C45 H45A 118.8 . . ?
C44 N8 C45 118.1(3) . . ?
N8 C44 C43 122.8(4) . . ?
N8 C44 H44A 118.6 . . ?
C43 C44 H44A 118.6 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C42 C46 117.8(3) . . ?
C43 C42 C41 120.7(3) . . ?
C46 C42 C41 121.5(3) . . ?
N9 C41 N10 111.6(3) . . ?
N9 C41 C42 123.4(3) . . ?
N10 C41 C42 124.9(3) . . ?
C41 N9 C35 106.4(3) . . ?
C41 N9 H9A 126.8 . . ?
C35 N9 H9A 126.8 . . ?
C39 N7 C38 116.5(3) . . ?
C39 N7 Cu1 121.4(2) . 1_545 ?
C38 N7 Cu1 121.6(2) . 1_545 ?
N7 C38 C37 124.0(3) . . ?
N7 C38 H38A 118.0 . . ?
C37 C38 H38A 118.0 . . ?
C38 C37 C36 119.3(3) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C20 N2 C21 117.2(2) . . ?
C20 N2 Cu1 124.2(2) . 1_545 ?
C21 N2 Cu1 118.45(19) . 1_545 ?
N2 C20 C19 123.3(3) . . ?
N2 C20 H20A 118.3 . . ?
C19 C20 H20A 118.3 . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C21 C22 C18 120.2(3) . . ?
C21 C22 H22A 119.9 . . ?
C18 C22 H22A 119.9 . . ?
N3 C27 C28 123.8(3) . . ?
N3 C27 H27A 118.1 . . ?
C28 C27 H27A 118.1 . . ?
C26 N3 C27 118.0(3) . . ?
C27 C28 C24 118.6(3) . . ?
C27 C28 H28A 120.7 . . ?
C24 C28 H28A 120.7 . . ?
N3 C26 C25 122.8(3) . . ?
N3 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C5 C4 C3 122.2(3) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
O3 C8 O4 123.8(3) . . ?
O3 C8 C3 122.9(3) . . ?
O4 C8 C3 113.3(3) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 C8 118.6(3) . . ?
C2 C3 C8 122.1(3) . . ?
O6 C9 O5 125.5(3) . . ?
O6 C9 C5 120.6(3) . . ?
O5 C9 C5 113.9(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C9 119.4(3) . . ?
C6 C5 C9 121.8(3) . . ?
O7 C10 O8 125.9(3) . . ?
O7 C10 C6 120.1(3) . . ?
O8 C10 C6 113.9(3) . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 C10 117.2(3) . . ?
C5 C6 C10 123.5(3) . . ?
C6 C7 C2 122.1(3) . . ?
C6 C7 H7A 119.0 . . ?
C2 C7 H7A 119.0 . . ?
C7 C2 C3 118.3(3) . . ?
C7 C2 C1 115.4(3) . . ?
C3 C2 C1 126.0(3) . . ?
O1 C1 O2 125.1(3) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 116.4(3) . . ?
N7 Cu1 N1 173.22(11) 1_565 . ?
N7 Cu1 N6 88.92(10) 1_565 . ?
N1 Cu1 N6 92.30(10) . . ?
N7 Cu1 N2 91.25(10) 1_565 1_565 ?
N1 Cu1 N2 88.04(10) . 1_565 ?
N6 Cu1 N2 175.67(11) . 1_565 ?
N7 Cu1 O1W 93.06(11) 1_565 . ?
N1 Cu1 O1W 93.67(10) . . ?
N6 Cu1 O1W 86.05(10) . . ?
N2 Cu1 O1W 89.62(10) 1_565 . ?
C23 N4 C17 106.7(2) . . ?
C23 N4 H4B 126.6 . . ?
C17 N4 H4B 126.6 . . ?
C32 C31 C30 116.9(3) . . ?
C32 C31 C34 123.1(3) . . ?
C30 C31 C34 120.0(3) . . ?
C29 N6 C33 116.3(3) . . ?
C29 N6 Cu1 120.4(2) . . ?
C33 N6 Cu1 123.0(2) . . ?
C9 O5 H5 124.0 . . ?
C11 N1 C15 117.3(3) . . ?
C11 N1 Cu1 122.9(2) . . ?
C15 N1 Cu1 119.57(19) . . ?
C35 C34 N10 107.5(3) . . ?
C35 C34 C31 129.5(3) . . ?
N10 C34 C31 122.3(3) . . ?
C23 N5 C16 105.6(2) . . ?
N4 C17 C16 107.7(3) . . ?
N4 C17 C18 122.7(3) . . ?
C16 C17 C18 129.5(3) . . ?
N9 C35 C34 108.4(3) . . ?
N9 C35 C36 121.7(3) . . ?
C34 C35 C36 129.9(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 C16 122.1(3) . . ?
C12 C13 C16 120.5(3) . . ?
Cu1 O1W H1WA 142.7 . . ?
Cu1 O1W H1WB 129.4 . . ?
H1WA O1W H1WB 87.1 . . ?
C37 C36 C40 117.2(3) . . ?
C37 C36 C35 121.3(3) . . ?
C40 C36 C35 121.5(3) . . ?
N5 C16 C17 108.0(3) . . ?
N5 C16 C13 121.8(3) . . ?
C17 C16 C13 130.0(3) . . ?
N4 C23 N5 112.0(3) . . ?
N4 C23 C24 124.4(3) . . ?
N5 C23 C24 123.6(3) . . ?
C41 N10 C34 106.1(3) . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C28 C24 C25 117.5(3) . . ?
C28 C24 C23 121.3(3) . . ?
C25 C24 C23 121.2(3) . . ?
C22 C18 C19 116.4(3) . . ?
C22 C18 C17 120.5(3) . . ?
C19 C18 C17 123.1(3) . . ?
N2 C21 C22 123.2(3) . . ?
N2 C21 H21A 118.4 . . ?
C22 C21 H21A 118.4 . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14A 120.2 . . ?
C13 C14 H14A 120.2 . . ?
N1 C11 C12 123.1(3) . . ?
N1 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
N7 C39 C40 123.6(3) . . ?
N7 C39 H39A 118.2 . . ?
C40 C39 H39A 118.2 . . ?
N1 C15 C14 123.0(3) . . ?
N1 C15 H15A 118.5 . . ?
C14 C15 H15A 118.5 . . ?
N6 C29 C30 124.8(3) . . ?
N6 C29 H29A 117.6 . . ?
C30 C29 H29A 117.6 . . ?
C39 C40 C36 119.4(3) . . ?
C39 C40 H40A 120.3 . . ?
C36 C40 H40A 120.3 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30A 120.4 . . ?
C31 C30 H30A 120.4 . . ?
C10 O8 H8 114.7 . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
N6 C33 C32 122.6(3) . . ?
N6 C33 H33A 118.7 . . ?
C32 C33 H33A 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C42 C46 C45 N8 -0.2(6) . . . . ?
C46 C45 N8 C44 2.0(6) . . . . ?
C45 N8 C44 C43 -2.0(6) . . . . ?
N8 C44 C43 C42 0.2(6) . . . . ?
C44 C43 C42 C46 1.6(6) . . . . ?
C44 C43 C42 C41 -174.9(3) . . . . ?
C45 C46 C42 C43 -1.6(6) . . . . ?
C45 C46 C42 C41 174.9(3) . . . . ?
C43 C42 C41 N9 7.5(5) . . . . ?
C46 C42 C41 N9 -168.9(3) . . . . ?
C43 C42 C41 N10 -177.5(3) . . . . ?
C46 C42 C41 N10 6.1(5) . . . . ?
N10 C41 N9 C35 -0.4(4) . . . . ?
C42 C41 N9 C35 175.2(3) . . . . ?
C39 N7 C38 C37 -0.8(5) . . . . ?
Cu1 N7 C38 C37 170.5(3) 1_545 . . . ?
N7 C38 C37 C36 0.0(5) . . . . ?
C21 N2 C20 C19 -1.6(5) . . . . ?
Cu1 N2 C20 C19 -178.1(3) 1_545 . . . ?
N2 C20 C19 C18 0.7(5) . . . . ?
C28 C27 N3 C26 0.8(6) . . . . ?
N3 C27 C28 C24 -0.5(6) . . . . ?
C27 N3 C26 C25 -0.6(6) . . . . ?
N3 C26 C25 C24 0.0(6) . . . . ?
C5 C4 C3 C2 2.0(5) . . . . ?
C5 C4 C3 C8 -176.3(3) . . . . ?
O3 C8 C3 C4 167.1(3) . . . . ?
O4 C8 C3 C4 -12.4(4) . . . . ?
O3 C8 C3 C2 -11.2(5) . . . . ?
O4 C8 C3 C2 169.3(3) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C3 C4 C5 C9 177.3(3) . . . . ?
O6 C9 C5 C4 -156.2(3) . . . . ?
O5 C9 C5 C4 22.2(4) . . . . ?
O6 C9 C5 C6 19.4(5) . . . . ?
O5 C9 C5 C6 -162.1(3) . . . . ?
C4 C5 C6 C7 -3.2(4) . . . . ?
C9 C5 C6 C7 -178.9(3) . . . . ?
C4 C5 C6 C10 174.5(3) . . . . ?
C9 C5 C6 C10 -1.2(5) . . . . ?
O7 C10 C6 C7 66.3(5) . . . . ?
O8 C10 C6 C7 -110.4(3) . . . . ?
O7 C10 C6 C5 -111.4(4) . . . . ?
O8 C10 C6 C5 71.8(4) . . . . ?
C5 C6 C7 C2 1.5(5) . . . . ?
C10 C6 C7 C2 -176.4(3) . . . . ?
C6 C7 C2 C3 2.0(5) . . . . ?
C6 C7 C2 C1 -171.7(3) . . . . ?
C4 C3 C2 C7 -3.7(4) . . . . ?
C8 C3 C2 C7 174.6(3) . . . . ?
C4 C3 C2 C1 169.3(3) . . . . ?
C8 C3 C2 C1 -12.4(5) . . . . ?
C7 C2 C1 O1 106.5(3) . . . . ?
C3 C2 C1 O1 -66.6(5) . . . . ?
C7 C2 C1 O2 -68.9(4) . . . . ?
C3 C2 C1 O2 117.9(4) . . . . ?
N7 Cu1 N6 C29 128.8(2) 1_565 . . . ?
N1 Cu1 N6 C29 -44.5(2) . . . . ?
N2 Cu1 N6 C29 -139.0(12) 1_565 . . . ?
O1W Cu1 N6 C29 -138.1(2) . . . . ?
N7 Cu1 N6 C33 -44.7(3) 1_565 . . . ?
N1 Cu1 N6 C33 142.0(3) . . . . ?
N2 Cu1 N6 C33 47.4(14) 1_565 . . . ?
O1W Cu1 N6 C33 48.4(3) . . . . ?
N7 Cu1 N1 C11 -141.5(8) 1_565 . . . ?
N6 Cu1 N1 C11 -41.3(2) . . . . ?
N2 Cu1 N1 C11 134.4(2) 1_565 . . . ?
O1W Cu1 N1 C11 44.9(2) . . . . ?
N7 Cu1 N1 C15 44.6(9) 1_565 . . . ?
N6 Cu1 N1 C15 144.8(2) . . . . ?
N2 Cu1 N1 C15 -39.5(2) 1_565 . . . ?
O1W Cu1 N1 C15 -129.0(2) . . . . ?
C32 C31 C34 C35 -145.7(4) . . . . ?
C30 C31 C34 C35 34.4(5) . . . . ?
C32 C31 C34 N10 44.8(5) . . . . ?
C30 C31 C34 N10 -135.1(3) . . . . ?
C23 N4 C17 C16 0.3(4) . . . . ?
C23 N4 C17 C18 -177.4(3) . . . . ?
C41 N9 C35 C34 0.1(4) . . . . ?
C41 N9 C35 C36 -179.3(3) . . . . ?
N10 C34 C35 N9 0.2(4) . . . . ?
C31 C34 C35 N9 -170.5(3) . . . . ?
N10 C34 C35 C36 179.5(3) . . . . ?
C31 C34 C35 C36 8.8(6) . . . . ?
C38 C37 C36 C40 1.5(5) . . . . ?
C38 C37 C36 C35 -179.0(3) . . . . ?
N9 C35 C36 C37 38.7(4) . . . . ?
C34 C35 C36 C37 -140.5(4) . . . . ?
N9 C35 C36 C40 -141.9(3) . . . . ?
C34 C35 C36 C40 38.9(5) . . . . ?
C23 N5 C16 C17 -0.3(4) . . . . ?
C23 N5 C16 C13 173.9(3) . . . . ?
N4 C17 C16 N5 0.0(4) . . . . ?
C18 C17 C16 N5 177.5(3) . . . . ?
N4 C17 C16 C13 -173.6(3) . . . . ?
C18 C17 C16 C13 4.0(6) . . . . ?
C14 C13 C16 N5 48.2(5) . . . . ?
C12 C13 C16 N5 -130.5(3) . . . . ?
C14 C13 C16 C17 -139.0(4) . . . . ?
C12 C13 C16 C17 42.3(5) . . . . ?
C17 N4 C23 N5 -0.5(4) . . . . ?
C17 N4 C23 C24 177.6(3) . . . . ?
C16 N5 C23 N4 0.5(4) . . . . ?
C16 N5 C23 C24 -177.6(3) . . . . ?
N9 C41 N10 C34 0.5(4) . . . . ?
C42 C41 N10 C34 -175.0(3) . . . . ?
C35 C34 N10 C41 -0.4(4) . . . . ?
C31 C34 N10 C41 171.1(3) . . . . ?
C14 C13 C12 C11 -2.5(5) . . . . ?
C16 C13 C12 C11 176.2(3) . . . . ?
C27 C28 C24 C25 -0.1(5) . . . . ?
C27 C28 C24 C23 179.7(3) . . . . ?
C26 C25 C24 C28 0.3(6) . . . . ?
C26 C25 C24 C23 -179.5(3) . . . . ?
N4 C23 C24 C28 173.3(3) . . . . ?
N5 C23 C24 C28 -8.8(5) . . . . ?
N4 C23 C24 C25 -6.9(5) . . . . ?
N5 C23 C24 C25 171.0(3) . . . . ?
C21 C22 C18 C19 -2.3(5) . . . . ?
C21 C22 C18 C17 175.5(3) . . . . ?
C20 C19 C18 C22 1.3(5) . . . . ?
C20 C19 C18 C17 -176.5(3) . . . . ?
N4 C17 C18 C22 39.5(5) . . . . ?
C16 C17 C18 C22 -137.7(4) . . . . ?
N4 C17 C18 C19 -142.8(3) . . . . ?
C16 C17 C18 C19 40.0(5) . . . . ?
C20 N2 C21 C22 0.5(5) . . . . ?
Cu1 N2 C21 C22 177.2(2) 1_545 . . . ?
C18 C22 C21 N2 1.5(5) . . . . ?
C12 C13 C14 C15 0.0(5) . . . . ?
C16 C13 C14 C15 -178.6(3) . . . . ?
C15 N1 C11 C12 0.0(5) . . . . ?
Cu1 N1 C11 C12 -174.0(2) . . . . ?
C13 C12 C11 N1 2.6(5) . . . . ?
C38 N7 C39 C40 0.0(5) . . . . ?
Cu1 N7 C39 C40 -171.3(2) 1_545 . . . ?
C11 N1 C15 C14 -2.6(5) . . . . ?
Cu1 N1 C15 C14 171.6(2) . . . . ?
C13 C14 C15 N1 2.6(5) . . . . ?
C33 N6 C29 C30 -0.5(5) . . . . ?
Cu1 N6 C29 C30 -174.5(2) . . . . ?
N7 C39 C40 C36 1.5(5) . . . . ?
C37 C36 C40 C39 -2.2(4) . . . . ?
C35 C36 C40 C39 178.3(3) . . . . ?
N6 C29 C30 C31 1.7(5) . . . . ?
C32 C31 C30 C29 -2.0(5) . . . . ?
C34 C31 C30 C29 177.9(3) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C34 C31 C32 C33 -178.7(3) . . . . ?
C29 N6 C33 C32 -0.3(5) . . . . ?
Cu1 N6 C33 C32 173.4(3) . . . . ?
C31 C32 C33 N6 0.0(6) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.019 0.000 0.000 329.5 73.2
2 -0.092 1.000 0.500 255.6 72.1
_platon_squeeze_details          
; ?
;


_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        28.41
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.069
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC6
_database_code_depnum_ccdc_archive 'CCDC 971534'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cd N6 O6'
_chemical_formula_weight         620.85

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   23.049(5)
_cell_length_b                   10.196(2)
_cell_length_c                   21.450(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                90.00
_cell_volume                     4811.4(17)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7769
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.10

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2480
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20601
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         28.27
_reflns_number_total             5945
_reflns_number_gt                5062
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0734P)²+11.3097P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5945
_refine_ls_number_parameters     352
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.1135
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      1.042
_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
Cd1 Cd 0.031247(10) 0.34853(2) 0.450346(10) 0.02580(9) Uani 1 1 d . . .
O1 O -0.04646(11) 0.2069(2) 0.37717(12) 0.0372(5) Uani 1 1 d . . .
O2 O 0.03139(11) 0.1186(3) 0.45134(11) 0.0368(6) Uani 1 1 d . . .
O3 O 0.02827(12) -0.3710(3) 0.47662(13) 0.0376(6) Uani 1 1 d . . .
O4 O -0.00820(13) -0.4870(2) 0.38541(13) 0.0410(6) Uani 1 1 d . . .
O5 O -0.10212(17) -0.2711(3) 0.17839(15) 0.0647(9) Uani 1 1 d . . .
O6 O -0.1294(5) -0.0783(5) 0.1789(2) 0.209(4) Uani 1 1 d U . .
N1 N 0.11440(12) 0.3483(3) 0.54347(13) 0.0291(6) Uani 1 1 d . . .
N2 N 0.40799(14) 0.1770(3) 0.62083(15) 0.0360(6) Uani 1 1 d . . .
N3 N 0.2844(2) 0.4423(6) 1.02963(18) 0.0759(14) Uani 1 1 d . . .
N4 N 0.32698(12) 0.3014(3) 0.81447(12) 0.0278(5) Uani 1 1 d . . .
H4B H 0.3627 0.2806 0.8388 0.033 Uiso 1 1 calc R . .
N5 N 0.23164(13) 0.3725(3) 0.78524(14) 0.0361(7) Uani 1 1 d . . .
N6 N -0.1021(3) -0.1705(4) 0.2057(2) 0.0852(18) Uani 1 1 d . . .
C1 C 0.14009(16) 0.2341(4) 0.56886(16) 0.0338(7) Uani 1 1 d . . .
H1A H 0.1279 0.1576 0.5450 0.041 Uiso 1 1 calc R . .
C2 C 0.18364(16) 0.2259(4) 0.62877(16) 0.0351(7) Uani 1 1 d . . .
H2A H 0.2011 0.1454 0.6442 0.042 Uiso 1 1 calc R . .
C3 C 0.20120(14) 0.3382(3) 0.66581(16) 0.0292(7) Uani 1 1 d . . .
C4 C 0.17432(16) 0.4560(4) 0.63993(17) 0.0375(7) Uani 1 1 d . . .
H4A H 0.1846 0.5335 0.6635 0.045 Uiso 1 1 calc R . .
C5 C 0.13225(15) 0.4567(4) 0.57894(17) 0.0353(7) Uani 1 1 d . . .
H5A H 0.1154 0.5365 0.5616 0.042 Uiso 1 1 calc R . .
C6 C 0.24647(15) 0.3341(3) 0.73092(16) 0.0296(7) Uani 1 1 d . . .
C7 C 0.30594(14) 0.2906(3) 0.74761(15) 0.0274(6) Uani 1 1 d . . .
C8 C 0.34224(14) 0.2491(3) 0.70608(15) 0.0287(6) Uani 1 1 d . . .
C9 C 0.38919(17) 0.1586(4) 0.72470(18) 0.0385(8) Uani 1 1 d . . .
H9A H 0.3996 0.1208 0.7660 0.046 Uiso 1 1 calc R . .
C10 C 0.42023(18) 0.1253(4) 0.6808(2) 0.0444(9) Uani 1 1 d . . .
H10A H 0.4513 0.0637 0.6937 0.053 Uiso 1 1 calc R . .
C11 C 0.36327(17) 0.2648(4) 0.60352(18) 0.0408(8) Uani 1 1 d . . .
H11A H 0.3540 0.3014 0.5620 0.049 Uiso 1 1 calc R . .
C12 C 0.33013(15) 0.3040(4) 0.64366(17) 0.0348(7) Uani 1 1 d . . .
H12A H 0.2997 0.3667 0.6295 0.042 Uiso 1 1 calc R . .
C13 C 0.28112(16) 0.3511(3) 0.83512(16) 0.0308(7) Uani 1 1 d . . .
C14 C 0.28402(17) 0.3792(4) 0.90294(16) 0.0346(7) Uani 1 1 d . . .
C15 C 0.3343(2) 0.3542(5) 0.95511(19) 0.0503(11) Uani 1 1 d . . .
H15A H 0.3689 0.3162 0.9492 0.060 Uiso 1 1 calc R . .
C16 C 0.3315(3) 0.3879(7) 1.0177(2) 0.0737(15) Uani 1 1 d . . .
H16A H 0.3654 0.3704 1.0531 0.088 Uiso 1 1 calc R . .
C17 C 0.2363(3) 0.4639(7) 0.9783(2) 0.0768(17) Uani 1 1 d . . .
H17A H 0.2021 0.5012 0.9856 0.092 Uiso 1 1 calc R . .
C18 C 0.2338(2) 0.4346(5) 0.9149(2) 0.0550(11) Uani 1 1 d . . .
H18A H 0.1988 0.4519 0.8807 0.066 Uiso 1 1 calc R . .
C19 C -0.01354(15) 0.1097(3) 0.40168(16) 0.0284(6) Uani 1 1 d . . .
C20 C -0.02814(15) -0.0226(3) 0.36980(15) 0.0287(6) Uani 1 1 d . . .
C21 C -0.00625(14) -0.1350(3) 0.40557(16) 0.0265(6) Uani 1 1 d . . .
H21A H 0.0166 -0.1279 0.4492 0.032 Uiso 1 1 calc R . .
C22 C -0.01822(15) -0.2591(3) 0.37658(15) 0.0271(6) Uani 1 1 d . . .
C23 C -0.05024(17) -0.2700(3) 0.31110(17) 0.0346(7) Uani 1 1 d . . .
H23A H -0.0580 -0.3518 0.2911 0.041 Uiso 1 1 calc R . .
C24 C -0.0704(2) -0.1574(3) 0.27615(18) 0.0439(9) Uani 1 1 d . . .
C25 C -0.06088(19) -0.0335(3) 0.30372(17) 0.0421(9) Uani 1 1 d . . .
H25A H -0.0759 0.0406 0.2789 0.051 Uiso 1 1 calc R . .
C26 C 0.00266(15) -0.3805(3) 0.41579(17) 0.0303(7) 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
Cd1 O4 2.197(2) 1_565 ?
Cd1 N1 2.319(3) . ?
Cd1 O2 2.344(3) . ?
Cd1 N2 2.374(3) 7_556 ?
Cd1 O3 2.382(3) 5_556 ?
Cd1 O1 2.465(2) . ?
Cd1 C19 2.728(3) . ?
O1 C19 1.264(4) . ?
O2 C19 1.248(4) . ?
O3 C26 1.265(4) . ?
O3 Cd1 2.382(3) 5_556 ?
O4 C26 1.252(4) . ?
O4 Cd1 2.197(2) 1_545 ?
O5 N6 1.181(5) . ?
O6 N6 1.181(6) . ?
N1 C5 1.335(4) . ?
N1 C1 1.346(4) . ?
N2 C11 1.332(5) . ?
N2 C10 1.341(5) . ?
N2 Cd1 2.374(3) 7_556 ?
N3 C16 1.311(7) . ?
N3 C17 1.327(7) . ?
N4 C13 1.360(4) . ?
N4 C7 1.374(4) . ?
N4 H4B 0.8600 . ?
N5 C13 1.328(4) . ?
N5 C6 1.366(4) . ?
N6 C24 1.474(5) . ?
C1 C2 1.377(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.389(5) . ?
C3 C6 1.474(4) . ?
C4 C5 1.377(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.382(4) . ?
C7 C8 1.455(4) . ?
C8 C9 1.388(5) . ?
C8 C12 1.400(5) . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.370(5) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.465(4) . ?
C14 C15 1.373(5) . ?
C14 C18 1.379(5) . ?
C15 C16 1.406(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.504(4) . ?
C20 C21 1.388(4) . ?
C20 C25 1.397(5) . ?
C21 C22 1.401(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.382(5) . ?
C22 C26 1.493(4) . ?
C23 C24 1.374(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.385(5) . ?
C25 H25A 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 Cd1 N1 128.77(10) 1_565 . ?
O4 Cd1 O2 140.22(9) 1_565 . ?
N1 Cd1 O2 89.59(9) . . ?
O4 Cd1 N2 83.56(10) 1_565 7_556 ?
N1 Cd1 N2 93.40(10) . 7_556 ?
O2 Cd1 N2 84.07(10) . 7_556 ?
O4 Cd1 O3 97.65(9) 1_565 5_556 ?
N1 Cd1 O3 85.62(9) . 5_556 ?
O2 Cd1 O3 95.14(9) . 5_556 ?
N2 Cd1 O3 178.76(9) 7_556 5_556 ?
O4 Cd1 O1 87.64(10) 1_565 . ?
N1 Cd1 O1 143.57(9) . . ?
O2 Cd1 O1 54.48(8) . . ?
N2 Cd1 O1 88.98(10) 7_556 . ?
O3 Cd1 O1 91.35(9) 5_556 . ?
O4 Cd1 C19 113.66(10) 1_565 . ?
N1 Cd1 C19 116.74(10) . . ?
O2 Cd1 C19 27.15(9) . . ?
N2 Cd1 C19 83.37(10) 7_556 . ?
O3 Cd1 C19 96.38(10) 5_556 . ?
O1 Cd1 C19 27.58(9) . . ?
C19 O1 Cd1 87.9(2) . . ?
C19 O2 Cd1 93.8(2) . . ?
C26 O3 Cd1 120.2(2) . 5_556 ?
C26 O4 Cd1 110.6(2) . 1_545 ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cd1 121.7(2) . . ?
C1 N1 Cd1 120.0(2) . . ?
C11 N2 C10 117.1(3) . . ?
C11 N2 Cd1 116.8(2) . 7_556 ?
C10 N2 Cd1 125.4(2) . 7_556 ?
C16 N3 C17 116.3(4) . . ?
C13 N4 C7 107.6(3) . . ?
C13 N4 H4B 126.2 . . ?
C7 N4 H4B 126.2 . . ?
C13 N5 C6 105.5(3) . . ?
O6 N6 O5 121.9(5) . . ?
O6 N6 C24 117.1(4) . . ?
O5 N6 C24 120.9(4) . . ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 117.9(3) . . ?
C2 C3 C6 121.6(3) . . ?
C4 C3 C6 120.6(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 123.2(3) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N5 C6 C7 110.6(3) . . ?
N5 C6 C3 120.9(3) . . ?
C7 C6 C3 128.4(3) . . ?
N4 C7 C6 105.0(3) . . ?
N4 C7 C8 125.0(3) . . ?
C6 C7 C8 129.9(3) . . ?
C9 C8 C12 117.2(3) . . ?
C9 C8 C7 124.0(3) . . ?
C12 C8 C7 118.8(3) . . ?
C8 C9 C10 119.0(3) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 123.6(3) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
N2 C11 C12 123.5(3) . . ?
N2 C11 H11A 118.3 . . ?
C12 C11 H11A 118.3 . . ?
C11 C12 C8 119.7(3) . . ?
C11 C12 H12A 120.2 . . ?
C8 C12 H12A 120.2 . . ?
N5 C13 N4 111.3(3) . . ?
N5 C13 C14 122.8(3) . . ?
N4 C13 C14 125.9(3) . . ?
C15 C14 C18 118.4(4) . . ?
C15 C14 C13 123.4(3) . . ?
C18 C14 C13 118.2(3) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15A 121.1 . . ?
C16 C15 H15A 121.1 . . ?
N3 C16 C15 124.5(5) . . ?
N3 C16 H16A 117.7 . . ?
C15 C16 H16A 117.7 . . ?
N3 C17 C18 124.3(5) . . ?
N3 C17 H17A 117.9 . . ?
C18 C17 H17A 117.9 . . ?
C17 C18 C14 118.8(4) . . ?
C17 C18 H18A 120.6 . . ?
C14 C18 H18A 120.6 . . ?
O2 C19 O1 122.7(3) . . ?
O2 C19 C20 118.0(3) . . ?
O1 C19 C20 119.3(3) . . ?
O2 C19 Cd1 59.01(18) . . ?
O1 C19 Cd1 64.56(18) . . ?
C20 C19 Cd1 169.2(2) . . ?
C21 C20 C25 119.5(3) . . ?
C21 C20 C19 119.6(3) . . ?
C25 C20 C19 120.8(3) . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 119.9(3) . . ?
C23 C22 C26 119.4(3) . . ?
C21 C22 C26 120.7(3) . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 H23A 120.7 . . ?
C22 C23 H23A 120.7 . . ?
C23 C24 C25 123.0(3) . . ?
C23 C24 N6 117.8(3) . . ?
C25 C24 N6 119.2(3) . . ?
C24 C25 C20 118.3(3) . . ?
C24 C25 H25A 120.8 . . ?
C20 C25 H25A 120.8 . . ?
O4 C26 O3 124.2(3) . . ?
O4 C26 C22 116.4(3) . . ?
O3 C26 C22 119.4(3) . . ?

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 Cd1 O1 C19 161.2(2) 1_565 . . . ?
N1 Cd1 O1 C19 -16.8(3) . . . . ?
O2 Cd1 O1 C19 -5.88(18) . . . . ?
N2 Cd1 O1 C19 77.6(2) 7_556 . . . ?
O3 Cd1 O1 C19 -101.2(2) 5_556 . . . ?
O4 Cd1 O2 C19 -14.5(3) 1_565 . . . ?
N1 Cd1 O2 C19 179.5(2) . . . . ?
N2 Cd1 O2 C19 -87.0(2) 7_556 . . . ?
O3 Cd1 O2 C19 93.9(2) 5_556 . . . ?
O1 Cd1 O2 C19 5.97(18) . . . . ?
O4 Cd1 N1 C5 25.2(3) 1_565 . . . ?
O2 Cd1 N1 C5 -166.3(3) . . . . ?
N2 Cd1 N1 C5 109.6(3) 7_556 . . . ?
O3 Cd1 N1 C5 -71.1(3) 5_556 . . . ?
O1 Cd1 N1 C5 -157.5(2) . . . . ?
C19 Cd1 N1 C5 -166.1(2) . . . . ?
O4 Cd1 N1 C1 -165.4(2) 1_565 . . . ?
O2 Cd1 N1 C1 3.2(3) . . . . ?
N2 Cd1 N1 C1 -80.9(3) 7_556 . . . ?
O3 Cd1 N1 C1 98.3(3) 5_556 . . . ?
O1 Cd1 N1 C1 12.0(3) . . . . ?
C19 Cd1 N1 C1 3.4(3) . . . . ?
C5 N1 C1 C2 -0.5(5) . . . . ?
Cd1 N1 C1 C2 -170.4(3) . . . . ?
N1 C1 C2 C3 1.7(6) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C1 C2 C3 C6 178.4(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C6 C3 C4 C5 179.9(3) . . . . ?
C1 N1 C5 C4 -1.2(5) . . . . ?
Cd1 N1 C5 C4 168.5(3) . . . . ?
C3 C4 C5 N1 1.8(6) . . . . ?
C13 N5 C6 C7 -0.9(4) . . . . ?
C13 N5 C6 C3 177.2(3) . . . . ?
C2 C3 C6 N5 -118.9(4) . . . . ?
C4 C3 C6 N5 60.6(5) . . . . ?
C2 C3 C6 C7 58.9(5) . . . . ?
C4 C3 C6 C7 -121.7(4) . . . . ?
C13 N4 C7 C6 -0.7(4) . . . . ?
C13 N4 C7 C8 176.0(3) . . . . ?
N5 C6 C7 N4 1.0(4) . . . . ?
C3 C6 C7 N4 -176.9(3) . . . . ?
N5 C6 C7 C8 -175.4(3) . . . . ?
C3 C6 C7 C8 6.6(6) . . . . ?
N4 C7 C8 C9 33.0(5) . . . . ?
C6 C7 C8 C9 -151.2(4) . . . . ?
N4 C7 C8 C12 -146.3(3) . . . . ?
C6 C7 C8 C12 29.5(5) . . . . ?
C12 C8 C9 C10 -1.5(5) . . . . ?
C7 C8 C9 C10 179.3(4) . . . . ?
C11 N2 C10 C9 -0.1(6) . . . . ?
Cd1 N2 C10 C9 169.6(3) 7_556 . . . ?
C8 C9 C10 N2 0.8(7) . . . . ?
C10 N2 C11 C12 0.3(6) . . . . ?
Cd1 N2 C11 C12 -170.3(3) 7_556 . . . ?
N2 C11 C12 C8 -1.0(6) . . . . ?
C9 C8 C12 C11 1.6(5) . . . . ?
C7 C8 C12 C11 -179.1(3) . . . . ?
C6 N5 C13 N4 0.4(4) . . . . ?
C6 N5 C13 C14 -179.8(3) . . . . ?
C7 N4 C13 N5 0.2(4) . . . . ?
C7 N4 C13 C14 -179.6(3) . . . . ?
N5 C13 C14 C15 178.1(4) . . . . ?
N4 C13 C14 C15 -2.1(6) . . . . ?
N5 C13 C14 C18 -2.4(6) . . . . ?
N4 C13 C14 C18 177.4(4) . . . . ?
C18 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 C16 178.9(4) . . . . ?
C17 N3 C16 C15 1.2(10) . . . . ?
C14 C15 C16 N3 -0.4(9) . . . . ?
C16 N3 C17 C18 -1.0(10) . . . . ?
N3 C17 C18 C14 0.0(10) . . . . ?
C15 C14 C18 C17 0.8(7) . . . . ?
C13 C14 C18 C17 -178.8(5) . . . . ?
Cd1 O2 C19 O1 -11.3(3) . . . . ?
Cd1 O2 C19 C20 168.0(3) . . . . ?
Cd1 O1 C19 O2 10.7(3) . . . . ?
Cd1 O1 C19 C20 -168.6(3) . . . . ?
O4 Cd1 C19 O2 169.91(19) 1_565 . . . ?
N1 Cd1 C19 O2 -0.5(2) . . . . ?
N2 Cd1 C19 O2 89.9(2) 7_556 . . . ?
O3 Cd1 C19 O2 -88.8(2) 5_556 . . . ?
O1 Cd1 C19 O2 -169.5(3) . . . . ?
O4 Cd1 C19 O1 -20.6(2) 1_565 . . . ?
N1 Cd1 C19 O1 168.93(18) . . . . ?
O2 Cd1 C19 O1 169.5(3) . . . . ?
N2 Cd1 C19 O1 -100.6(2) 7_556 . . . ?
O3 Cd1 C19 O1 80.6(2) 5_556 . . . ?
O4 Cd1 C19 C20 92.7(12) 1_565 . . . ?
N1 Cd1 C19 C20 -77.8(12) . . . . ?
O2 Cd1 C19 C20 -77.2(12) . . . . ?
N2 Cd1 C19 C20 12.7(12) 7_556 . . . ?
O3 Cd1 C19 C20 -166.1(12) 5_556 . . . ?
O1 Cd1 C19 C20 113.3(13) . . . . ?
O2 C19 C20 C21 21.1(5) . . . . ?
O1 C19 C20 C21 -159.5(3) . . . . ?
Cd1 C19 C20 C21 92.4(12) . . . . ?
O2 C19 C20 C25 -155.6(3) . . . . ?
O1 C19 C20 C25 23.7(5) . . . . ?
Cd1 C19 C20 C25 -84.3(13) . . . . ?
C25 C20 C21 C22 -1.9(5) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C20 C21 C22 C26 -177.0(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C26 C22 C23 C24 178.4(4) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C22 C23 C24 N6 177.3(4) . . . . ?
O6 N6 C24 C23 165.6(8) . . . . ?
O5 N6 C24 C23 -11.1(9) . . . . ?
O6 N6 C24 C25 -16.1(11) . . . . ?
O5 N6 C24 C25 167.2(6) . . . . ?
C23 C24 C25 C20 1.3(7) . . . . ?
N6 C24 C25 C20 -176.8(5) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
C19 C20 C25 C24 176.9(4) . . . . ?
Cd1 O4 C26 O3 -5.6(4) 1_545 . . . ?
Cd1 O4 C26 C22 176.3(2) 1_545 . . . ?
Cd1 O3 C26 O4 -96.3(3) 5_556 . . . ?
Cd1 O3 C26 C22 81.8(3) 5_556 . . . ?
C23 C22 C26 O4 3.0(5) . . . . ?
C21 C22 C26 O4 -177.6(3) . . . . ?
C23 C22 C26 O3 -175.2(3) . . . . ?
C21 C22 C26 O3 4.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.27
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.249
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1_CCDC7
_database_code_depnum_ccdc_archive 'CCDC 971530'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H17 Cd N5 O5'
_chemical_formula_weight         591.85

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   23.214(5)
_cell_length_b                   10.138(2)
_cell_length_c                   20.831(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.02(3)
_cell_angle_gamma                90.00
_cell_volume                     4662.2(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7328
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.28

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   NONE
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20585
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         28.35
_reflns_number_total             5810
_reflns_number_gt                4887
_reflns_threshold_expression     I>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)+(0.1000P)²+0.0000P] 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         5810
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.1378
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_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
Cd1 Cd 1.469603(9) 0.150876(19) 0.050088(10) 0.02620(11) Uani 1 1 d . . .
O1 O 1.46410(10) 0.3851(3) 0.05013(11) 0.0379(6) Uani 1 1 d . . .
O2 O 1.54671(10) 0.2952(2) 0.11682(12) 0.0346(5) Uani 1 1 d . . .
O3 O 1.47248(11) 0.8810(2) 0.02794(14) 0.0389(5) Uani 1 1 d . . .
O4 O 1.51271(11) 0.9922(2) 0.12220(12) 0.0384(5) Uani 1 1 d . . .
O5 O 1.62901(18) 0.6536(3) 0.29130(15) 0.0666(11) Uani 1 1 d . . .
H5B H 1.6358 0.7298 0.3048 0.100 Uiso 1 1 calc R . .
N1 N 1.40821(13) 0.1743(3) 0.12401(15) 0.0348(6) Uani 1 1 d . . .
N2 N 1.11447(12) 0.3430(2) 0.04541(14) 0.0283(6) Uani 1 1 d . . .
N3 N 1.2898(2) 0.4367(4) 0.54663(18) 0.0673(11) Uani 1 1 d . . .
N4 N 1.32966(11) 0.2954(2) 0.32469(12) 0.0240(5) Uani 1 1 d . . .
H4B H 1.3659 0.2779 0.3497 0.029 Uiso 1 1 calc R . .
N5 N 1.23321(13) 0.3556(3) 0.29481(14) 0.0338(6) Uani 1 1 d . . .
C1 C 1.36522(16) 0.2677(4) 0.10819(18) 0.0428(8) Uani 1 1 d . . .
H1A H 1.3573 0.3100 0.0667 0.051 Uiso 1 1 calc R . .
C2 C 1.33243(15) 0.3044(4) 0.14946(17) 0.0364(7) Uani 1 1 d . . .
H2A H 1.3026 0.3687 0.1356 0.044 Uiso 1 1 calc R . .
C3 C 1.34373(12) 0.2454(3) 0.21211(15) 0.0248(6) Uani 1 1 d . . .
C4 C 1.38979(16) 0.1508(3) 0.23040(18) 0.0349(7) Uani 1 1 d . . .
H4A H 1.3999 0.1101 0.2724 0.042 Uiso 1 1 calc R . .
C5 C 1.41993(16) 0.1189(4) 0.18483(19) 0.0390(8) Uani 1 1 d . . .
H5A H 1.4502 0.0552 0.1972 0.047 Uiso 1 1 calc R . .
C6 C 1.30764(12) 0.2837(3) 0.25542(14) 0.0232(5) Uani 1 1 d . . .
C7 C 1.24788(13) 0.3212(3) 0.23856(15) 0.0266(6) Uani 1 1 d . . .
C8 C 1.20284(13) 0.3276(3) 0.17094(15) 0.0264(6) Uani 1 1 d . . .
C9 C 1.18434(14) 0.2157(3) 0.13169(16) 0.0332(7) Uani 1 1 d . . .
H9A H 1.2016 0.1341 0.1467 0.040 Uiso 1 1 calc R . .
C10 C 1.13988(14) 0.2270(3) 0.06979(16) 0.0310(6) Uani 1 1 d . . .
H10A H 1.1271 0.1513 0.0441 0.037 Uiso 1 1 calc R . .
C11 C 1.13345(13) 0.4504(3) 0.08297(16) 0.0305(6) Uani 1 1 d . . .
H11A H 1.1169 0.5315 0.0660 0.037 Uiso 1 1 calc R . .
C12 C 1.17621(14) 0.4472(3) 0.14542(16) 0.0325(6) Uani 1 1 d . . .
H12A H 1.1873 0.5243 0.1704 0.039 Uiso 1 1 calc R . .
C13 C 1.28354(15) 0.3398(3) 0.34592(16) 0.0274(6) Uani 1 1 d . . .
C14 C 1.28766(16) 0.3703(3) 0.41605(16) 0.0320(7) Uani 1 1 d . . .
C15 C 1.2391(2) 0.4304(4) 0.4286(2) 0.0547(10) Uani 1 1 d . . .
H15A H 1.2042 0.4501 0.3934 0.066 Uiso 1 1 calc R . .
C16 C 1.2432(3) 0.4610(6) 0.4945(2) 0.0743(15) Uani 1 1 d . . .
H16A H 1.2100 0.5022 0.5021 0.089 Uiso 1 1 calc R . .
C17 C 1.3357(2) 0.3806(5) 0.5341(2) 0.0673(13) Uani 1 1 d . . .
H17A H 1.3699 0.3639 0.5706 0.081 Uiso 1 1 calc R . .
C18 C 1.3378(2) 0.3433(4) 0.4697(2) 0.0496(10) Uani 1 1 d . . .
H18A H 1.3717 0.3022 0.4639 0.060 Uiso 1 1 calc R . .
C19 C 1.51254(13) 0.3945(3) 0.09688(15) 0.0262(6) Uani 1 1 d . . .
C20 C 1.52966(14) 0.5241(3) 0.13119(16) 0.0279(6) Uani 1 1 d . . .
C21 C 1.50656(14) 0.6403(3) 0.09701(17) 0.0277(6) Uani 1 1 d . . .
H21A H 1.4802 0.6365 0.0531 0.033 Uiso 1 1 calc R . .
C22 C 1.52276(14) 0.7613(3) 0.12826(17) 0.0296(6) Uani 1 1 d . . .
C23 C 1.56228(17) 0.7679(3) 0.19304(17) 0.0374(7) Uani 1 1 d . . .
H23A H 1.5725 0.8495 0.2139 0.045 Uiso 1 1 calc R . .
C24 C 1.58687(19) 0.6535(3) 0.22737(19) 0.0409(9) Uani 1 1 d . . .
C25 C 1.56962(16) 0.5322(3) 0.19586(16) 0.0349(7) Uani 1 1 d . . .
H25A H 1.5853 0.4551 0.2188 0.042 Uiso 1 1 calc R . .
C26 C 1.50063(15) 0.8856(3) 0.09045(17) 0.0299(6) 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
Cd1 O4 2.217(2) 1_545 ?
Cd1 N2 2.317(3) 7_755 ?
Cd1 O1 2.378(3) . ?
Cd1 O2 2.395(2) . ?
Cd1 N1 2.412(3) . ?
Cd1 O3 2.430(3) 5_865 ?
Cd1 C19 2.728(3) . ?
O1 C19 1.243(3) . ?
O2 C19 1.269(4) . ?
O3 C26 1.264(4) . ?
O3 Cd1 2.430(3) 5_865 ?
O4 C26 1.252(4) . ?
O4 Cd1 2.217(2) 1_565 ?
O5 C24 1.387(5) . ?
O5 H5B 0.8200 . ?
N1 C5 1.334(5) . ?
N1 C1 1.341(4) . ?
N2 C11 1.334(4) . ?
N2 C10 1.343(4) . ?
N2 Cd1 2.317(3) 7_755 ?
N3 C16 1.297(7) . ?
N3 C17 1.303(7) . ?
N4 C13 1.355(4) . ?
N4 C6 1.379(4) . ?
N4 H4B 0.8600 . ?
N5 C13 1.325(4) . ?
N5 C7 1.363(4) . ?
C1 C2 1.364(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.399(4) . ?
C3 C6 1.461(4) . ?
C4 C5 1.381(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.375(4) . ?
C7 C8 1.473(4) . ?
C8 C9 1.387(4) . ?
C8 C12 1.390(4) . ?
C9 C10 1.385(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.371(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.467(4) . ?
C14 C18 1.368(5) . ?
C14 C15 1.376(5) . ?
C15 C16 1.382(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.410(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.490(4) . ?
C20 C25 1.382(4) . ?
C20 C21 1.395(4) . ?
C21 C22 1.386(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.379(5) . ?
C22 C26 1.490(4) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.394(4) . ?
C25 H25A 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 Cd1 N2 133.23(9) 1_545 7_755 ?
O4 Cd1 O1 137.51(8) 1_545 . ?
N2 Cd1 O1 86.70(8) 7_755 . ?
O4 Cd1 O2 87.16(9) 1_545 . ?
N2 Cd1 O2 139.61(8) 7_755 . ?
O1 Cd1 O2 54.58(7) . . ?
O4 Cd1 N1 82.58(9) 1_545 . ?
N2 Cd1 N1 92.20(10) 7_755 . ?
O1 Cd1 N1 81.91(9) . . ?
O2 Cd1 N1 93.01(10) . . ?
O4 Cd1 O3 97.44(8) 1_545 5_865 ?
N2 Cd1 O3 85.56(9) 7_755 5_865 ?
O1 Cd1 O3 100.02(8) . 5_865 ?
O2 Cd1 O3 90.04(9) . 5_865 ?
N1 Cd1 O3 176.95(9) . 5_865 ?
O4 Cd1 C19 112.11(9) 1_545 . ?
N2 Cd1 C19 113.58(8) 7_755 . ?
O1 Cd1 C19 27.08(8) . . ?
O2 Cd1 C19 27.73(8) . . ?
N1 Cd1 C19 84.59(10) . . ?
O3 Cd1 C19 98.21(9) 5_865 . ?
C19 O1 Cd1 92.4(2) . . ?
C19 O2 Cd1 90.87(17) . . ?
C26 O3 Cd1 118.5(2) . 5_865 ?
C26 O4 Cd1 106.7(2) . 1_565 ?
C24 O5 H5B 109.5 . . ?
C5 N1 C1 116.6(3) . . ?
C5 N1 Cd1 125.3(2) . . ?
C1 N1 Cd1 117.0(2) . . ?
C11 N2 C10 117.8(3) . . ?
C11 N2 Cd1 121.28(19) . 7_755 ?
C10 N2 Cd1 120.19(19) . 7_755 ?
C16 N3 C17 115.9(4) . . ?
C13 N4 C6 107.2(2) . . ?
C13 N4 H4B 126.4 . . ?
C6 N4 H4B 126.4 . . ?
C13 N5 C7 105.5(3) . . ?
N1 C1 C2 123.7(3) . . ?
N1 C1 H1A 118.1 . . ?
C2 C1 H1A 118.1 . . ?
C1 C2 C3 119.8(3) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 C4 117.3(3) . . ?
C2 C3 C6 119.3(3) . . ?
C4 C3 C6 123.4(3) . . ?
C5 C4 C3 118.7(3) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5A 118.1 . . ?
C4 C5 H5A 118.1 . . ?
C7 C6 N4 105.2(2) . . ?
C7 C6 C3 129.9(3) . . ?
N4 C6 C3 124.8(2) . . ?
N5 C7 C6 110.6(3) . . ?
N5 C7 C8 121.3(3) . . ?
C6 C7 C8 128.1(3) . . ?
C9 C8 C12 117.9(3) . . ?
C9 C8 C7 121.8(3) . . ?
C12 C8 C7 120.2(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9A 120.4 . . ?
C8 C9 H9A 120.4 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
N2 C11 C12 123.2(3) . . ?
N2 C11 H11A 118.4 . . ?
C12 C11 H11A 118.4 . . ?
C11 C12 C8 119.3(3) . . ?
C11 C12 H12A 120.4 . . ?
C8 C12 H12A 120.4 . . ?
N5 C13 N4 111.6(3) . . ?
N5 C13 C14 123.0(3) . . ?
N4 C13 C14 125.5(3) . . ?
C18 C14 C15 118.3(3) . . ?
C18 C14 C13 123.2(3) . . ?
C15 C14 C13 118.5(3) . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
N3 C16 C15 124.8(5) . . ?
N3 C16 H16A 117.6 . . ?
C15 C16 H16A 117.6 . . ?
N3 C17 C18 125.4(5) . . ?
N3 C17 H17A 117.3 . . ?
C18 C17 H17A 117.3 . . ?
C14 C18 C17 116.8(4) . . ?
C14 C18 H18A 121.6 . . ?
C17 C18 H18A 121.6 . . ?
O1 C19 O2 121.2(3) . . ?
O1 C19 C20 119.1(3) . . ?
O2 C19 C20 119.7(3) . . ?
O1 C19 Cd1 60.57(18) . . ?
O2 C19 Cd1 61.40(15) . . ?
C20 C19 Cd1 169.6(2) . . ?
C25 C20 C21 118.9(3) . . ?
C25 C20 C19 121.3(3) . . ?
C21 C20 C19 119.8(3) . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 120.3(3) . . ?
C23 C22 C26 119.5(3) . . ?
C21 C22 C26 120.1(3) . . ?
C22 C23 C24 120.4(3) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
O5 C24 C23 123.3(3) . . ?
O5 C24 C25 117.9(3) . . ?
C23 C24 C25 118.8(3) . . ?
C20 C25 C24 121.4(3) . . ?
C20 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
O4 C26 O3 122.4(3) . . ?
O4 C26 C22 117.8(3) . . ?
O3 C26 C22 119.8(3) . . ?

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 Cd1 O1 C19 24.3(2) 1_545 . . . ?
N2 Cd1 O1 C19 -173.36(19) 7_755 . . . ?
O2 Cd1 O1 C19 -5.63(17) . . . . ?
N1 Cd1 O1 C19 93.9(2) . . . . ?
O3 Cd1 O1 C19 -88.46(19) 5_865 . . . ?
O4 Cd1 O2 C19 -154.75(19) 1_545 . . . ?
N2 Cd1 O2 C19 24.6(2) 7_755 . . . ?
O1 Cd1 O2 C19 5.51(16) . . . . ?
N1 Cd1 O2 C19 -72.35(19) . . . . ?
O3 Cd1 O2 C19 107.80(18) 5_865 . . . ?
O4 Cd1 N1 C5 12.5(3) 1_545 . . . ?
N2 Cd1 N1 C5 145.8(3) 7_755 . . . ?
O1 Cd1 N1 C5 -127.9(3) . . . . ?
O2 Cd1 N1 C5 -74.3(3) . . . . ?
O3 Cd1 N1 C5 102.9(15) 5_865 . . . ?
C19 Cd1 N1 C5 -100.7(3) . . . . ?
O4 Cd1 N1 C1 -179.9(3) 1_545 . . . ?
N2 Cd1 N1 C1 -46.5(3) 7_755 . . . ?
O1 Cd1 N1 C1 39.8(3) . . . . ?
O2 Cd1 N1 C1 93.4(3) . . . . ?
O3 Cd1 N1 C1 -89.4(16) 5_865 . . . ?
C19 Cd1 N1 C1 67.0(3) . . . . ?
C5 N1 C1 C2 -2.3(6) . . . . ?
Cd1 N1 C1 C2 -171.1(3) . . . . ?
N1 C1 C2 C3 1.2(6) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C1 C2 C3 C6 -178.9(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C6 C3 C4 C5 178.0(3) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Cd1 N1 C5 C4 169.1(3) . . . . ?
C3 C4 C5 N1 0.7(6) . . . . ?
C13 N4 C6 C7 -0.6(3) . . . . ?
C13 N4 C6 C3 176.6(3) . . . . ?
C2 C3 C6 C7 33.6(5) . . . . ?
C4 C3 C6 C7 -146.2(3) . . . . ?
C2 C3 C6 N4 -142.8(3) . . . . ?
C4 C3 C6 N4 37.4(4) . . . . ?
C13 N5 C7 C6 0.2(3) . . . . ?
C13 N5 C7 C8 -179.4(3) . . . . ?
N4 C6 C7 N5 0.3(3) . . . . ?
C3 C6 C7 N5 -176.7(3) . . . . ?
N4 C6 C7 C8 179.9(3) . . . . ?
C3 C6 C7 C8 2.9(5) . . . . ?
N5 C7 C8 C9 -116.9(4) . . . . ?
C6 C7 C8 C9 63.6(5) . . . . ?
N5 C7 C8 C12 61.2(4) . . . . ?
C6 C7 C8 C12 -118.3(4) . . . . ?
C12 C8 C9 C10 -1.0(5) . . . . ?
C7 C8 C9 C10 177.1(3) . . . . ?
C11 N2 C10 C9 0.1(5) . . . . ?
Cd1 N2 C10 C9 -170.4(3) 7_755 . . . ?
C8 C9 C10 N2 1.2(5) . . . . ?
C10 N2 C11 C12 -1.7(5) . . . . ?
Cd1 N2 C11 C12 168.7(2) 7_755 . . . ?
N2 C11 C12 C8 1.8(5) . . . . ?
C9 C8 C12 C11 -0.4(5) . . . . ?
C7 C8 C12 C11 -178.6(3) . . . . ?
C7 N5 C13 N4 -0.6(3) . . . . ?
C7 N5 C13 C14 178.1(3) . . . . ?
C6 N4 C13 N5 0.8(3) . . . . ?
C6 N4 C13 C14 -177.9(3) . . . . ?
N5 C13 C14 C18 174.1(3) . . . . ?
N4 C13 C14 C18 -7.4(5) . . . . ?
N5 C13 C14 C15 -6.8(5) . . . . ?
N4 C13 C14 C15 171.8(3) . . . . ?
C18 C14 C15 C16 0.1(6) . . . . ?
C13 C14 C15 C16 -179.1(4) . . . . ?
C17 N3 C16 C15 0.9(8) . . . . ?
C14 C15 C16 N3 -0.4(8) . . . . ?
C16 N3 C17 C18 -1.3(8) . . . . ?
C15 C14 C18 C17 -0.4(6) . . . . ?
C13 C14 C18 C17 178.7(4) . . . . ?
N3 C17 C18 C14 1.1(7) . . . . ?
Cd1 O1 C19 O2 10.2(3) . . . . ?
Cd1 O1 C19 C20 -168.1(2) . . . . ?
Cd1 O2 C19 O1 -10.1(3) . . . . ?
Cd1 O2 C19 C20 168.2(2) . . . . ?
O4 Cd1 C19 O1 -162.52(17) 1_545 . . . ?
N2 Cd1 C19 O1 7.2(2) 7_755 . . . ?
O2 Cd1 C19 O1 170.1(3) . . . . ?
N1 Cd1 C19 O1 -82.80(19) . . . . ?
O3 Cd1 C19 O1 95.96(18) 5_865 . . . ?
O4 Cd1 C19 O2 27.4(2) 1_545 . . . ?
N2 Cd1 C19 O2 -162.87(17) 7_755 . . . ?
O1 Cd1 C19 O2 -170.1(3) . . . . ?
N1 Cd1 C19 O2 107.09(19) . . . . ?
O3 Cd1 C19 O2 -74.15(18) 5_865 . . . ?
O4 Cd1 C19 C20 -71.6(12) 1_545 . . . ?
N2 Cd1 C19 C20 98.2(12) 7_755 . . . ?
O1 Cd1 C19 C20 90.9(12) . . . . ?
O2 Cd1 C19 C20 -98.9(12) . . . . ?
N1 Cd1 C19 C20 8.1(12) . . . . ?
O3 Cd1 C19 C20 -173.1(12) 5_865 . . . ?
O1 C19 C20 C25 157.1(3) . . . . ?
O2 C19 C20 C25 -21.2(5) . . . . ?
Cd1 C19 C20 C25 72.0(13) . . . . ?
O1 C19 C20 C21 -24.9(4) . . . . ?
O2 C19 C20 C21 156.8(3) . . . . ?
Cd1 C19 C20 C21 -110.0(11) . . . . ?
C25 C20 C21 C22 -1.2(5) . . . . ?
C19 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 0.7(5) . . . . ?
C20 C21 C22 C26 176.8(3) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C26 C22 C23 C24 -175.3(3) . . . . ?
C22 C23 C24 O5 176.9(4) . . . . ?
C22 C23 C24 C25 -1.7(6) . . . . ?
C21 C20 C25 C24 0.3(5) . . . . ?
C19 C20 C25 C24 178.3(3) . . . . ?
O5 C24 C25 C20 -177.5(4) . . . . ?
C23 C24 C25 C20 1.1(6) . . . . ?
Cd1 O4 C26 O3 4.4(4) 1_565 . . . ?
Cd1 O4 C26 C22 -178.0(2) 1_565 . . . ?
Cd1 O3 C26 O4 100.3(3) 5_865 . . . ?
Cd1 O3 C26 C22 -77.3(3) 5_865 . . . ?
C23 C22 C26 O4 -9.0(5) . . . . ?
C21 C22 C26 O4 174.8(3) . . . . ?
C23 C22 C26 O3 168.7(3) . . . . ?
C21 C22 C26 O3 -7.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.094
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC8
_database_code_depnum_ccdc_archive 'CCDC 971531'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.	2020-06-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H18 Cd N6 O4'
_chemical_formula_weight         590.86

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   23.391(5)
_cell_length_b                   10.103(2)
_cell_length_c                   20.736(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                90.00
_cell_volume                     4666.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6928
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      28.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_absorpt_coefficient_mu    0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20410
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         28.32
_reflns_number_total             5788
_reflns_number_gt                4636
_reflns_threshold_expression     I>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)+(0.0607P)²+2.9740P] 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         5788
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Cd1 Cd 0.030831(11) 0.14679(2) 0.451067(10) 0.02383(10) Uani 1 1 d . . .
O1 O 0.03713(12) 0.3805(3) 0.44860(12) 0.0347(6) Uani 1 1 d . . .
O2 O -0.04573(11) 0.2909(2) 0.38241(12) 0.0315(6) Uani 1 1 d . . .
O3 O -0.01291(13) 0.9897(2) 0.37682(13) 0.0361(6) Uani 1 1 d . . .
O4 O 0.02733(13) 0.8796(3) 0.47166(13) 0.0339(6) Uani 1 1 d . . .
N1 N -0.1222(2) 0.6574(4) 0.20337(17) 0.0571(12) Uani 1 1 d . . .
H1A H -0.1319 0.7332 0.1844 0.069 Uiso 1 1 calc R . .
H1B H -0.1365 0.5862 0.1816 0.069 Uiso 1 1 calc R . .
N2 N 0.11429(13) 0.1533(3) 0.54737(13) 0.0255(6) Uani 1 1 d . . .
N3 N 0.40614(16) 0.3348(3) 0.62127(15) 0.0339(7) Uani 1 1 d . . .
N4 N 0.30028(18) 0.0731(4) 1.05226(15) 0.0500(10) Uani 1 1 d . . .
N5 N 0.33145(12) 0.2034(3) 0.82382(12) 0.0209(5) Uani 1 1 d . . .
H5B H 0.3673 0.2233 0.8480 0.025 Uiso 1 1 calc R . .
N6 N 0.23689(14) 0.1355(3) 0.79678(13) 0.0279(6) Uani 1 1 d . . .
C1 C -0.01138(16) 0.3893(3) 0.40206(15) 0.0240(7) Uani 1 1 d . . .
C2 C -0.02877(16) 0.5207(3) 0.36818(15) 0.0243(7) Uani 1 1 d . . .
C3 C -0.06686(17) 0.5279(3) 0.30177(15) 0.0295(8) Uani 1 1 d . . .
H3A H -0.0815 0.4503 0.2784 0.035 Uiso 1 1 calc R . .
C4 C -0.08321(19) 0.6496(3) 0.27000(16) 0.0314(8) Uani 1 1 d . . .
C5 C -0.06000(18) 0.7628(3) 0.30553(16) 0.0309(8) Uani 1 1 d . . .
H5A H -0.0700 0.8447 0.2846 0.037 Uiso 1 1 calc R . .
C6 C -0.02223(16) 0.7580(3) 0.37166(16) 0.0253(7) Uani 1 1 d . . .
C7 C -0.00636(16) 0.6362(3) 0.40329(16) 0.0254(7) Uani 1 1 d . . .
H7A H 0.0190 0.6319 0.4476 0.031 Uiso 1 1 calc R . .
C8 C -0.00044(17) 0.8824(3) 0.40918(17) 0.0271(7) Uani 1 1 d . . .
C9 C 0.13352(16) 0.0453(4) 0.58444(16) 0.0285(7) Uani 1 1 d . . .
H9A H 0.1170 -0.0360 0.5674 0.034 Uiso 1 1 calc R . .
C10 C 0.17677(16) 0.0481(4) 0.64690(16) 0.0292(7) Uani 1 1 d . . .
H10A H 0.1883 -0.0295 0.6716 0.035 Uiso 1 1 calc R . .
C11 C 0.20290(15) 0.1682(3) 0.67244(15) 0.0240(7) Uani 1 1 d . . .
C12 C 0.18404(17) 0.2810(4) 0.63389(16) 0.0290(7) Uani 1 1 d . . .
H12A H 0.2010 0.3628 0.6491 0.035 Uiso 1 1 calc R . .
C13 C 0.13938(17) 0.2702(4) 0.57212(15) 0.0285(7) Uani 1 1 d . . .
H13A H 0.1263 0.3465 0.5469 0.034 Uiso 1 1 calc R . .
C14 C 0.24964(16) 0.1742(3) 0.73916(14) 0.0242(7) Uani 1 1 d . . .
C15 C 0.30796(14) 0.2158(3) 0.75444(13) 0.0209(6) Uani 1 1 d . . .
C16 C 0.34238(15) 0.2597(3) 0.71025(14) 0.0223(7) Uani 1 1 d . . .
C17 C 0.32879(17) 0.2079(4) 0.64490(16) 0.0318(8) Uani 1 1 d . . .
H17A H 0.2978 0.1470 0.6296 0.038 Uiso 1 1 calc R . .
C18 C 0.36128(18) 0.2471(4) 0.60345(17) 0.0387(9) Uani 1 1 d . . .
H18A H 0.3516 0.2106 0.5603 0.046 Uiso 1 1 calc R . .
C19 C 0.41932(18) 0.3838(4) 0.68414(18) 0.0360(9) Uani 1 1 d . . .
H19A H 0.4504 0.4449 0.6977 0.043 Uiso 1 1 calc R . .
C20 C 0.38989(18) 0.3495(4) 0.72999(17) 0.0312(8) Uani 1 1 d . . .
H20A H 0.4015 0.3855 0.7733 0.037 Uiso 1 1 calc R . .
C21 C 0.28754(16) 0.1543(3) 0.84659(15) 0.0236(7) Uani 1 1 d . . .
C22 C 0.29354(16) 0.1272(3) 0.91767(15) 0.0248(7) Uani 1 1 d . . .
C23 C 0.24596(19) 0.0698(5) 0.93398(18) 0.0430(10) Uani 1 1 d . . .
H23A H 0.2108 0.0473 0.9003 0.052 Uiso 1 1 calc R . .
C24 C 0.2519(2) 0.0468(6) 1.0017(2) 0.0542(13) Uani 1 1 d . . .
H24A H 0.2192 0.0101 1.0121 0.065 Uiso 1 1 calc R . .
C25 C 0.3453(2) 0.1271(5) 1.03596(19) 0.0519(12) Uani 1 1 d . . .
H25A H 0.3801 0.1470 1.0708 0.062 Uiso 1 1 calc R . .
C26 C 0.34431(19) 0.1562(4) 0.96995(17) 0.0385(9) Uani 1 1 d . . .
H26A H 0.3774 0.1946 0.9614 0.046 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
Cd1 O3 2.231(2) 1_545 ?
Cd1 N2 2.329(3) . ?
Cd1 O1 2.368(3) . ?
Cd1 O2 2.408(2) . ?
Cd1 N3 2.410(3) 7_556 ?
Cd1 O4 2.412(3) 5_566 ?
Cd1 C1 2.720(3) . ?
O1 C1 1.248(4) . ?
O2 C1 1.265(4) . ?
O3 C8 1.261(4) . ?
O3 Cd1 2.231(2) 1_565 ?
O4 C8 1.260(4) . ?
O4 Cd1 2.412(3) 5_566 ?
N1 C4 1.407(5) . ?
N1 H1A 0.8600 . ?
N1 H1B 0.8600 . ?
N2 C9 1.332(4) . ?
N2 C13 1.348(4) . ?
N3 C18 1.336(5) . ?
N3 C19 1.340(5) . ?
N3 Cd1 2.410(3) 7_556 ?
N4 C24 1.314(6) . ?
N4 C25 1.319(6) . ?
N5 C21 1.349(4) . ?
N5 C15 1.380(3) . ?
N5 H5B 0.8600 . ?
N6 C21 1.326(4) . ?
N6 C14 1.374(4) . ?
C1 C2 1.499(4) . ?
C2 C7 1.390(4) . ?
C2 C3 1.395(4) . ?
C3 C4 1.393(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(5) . ?
C5 C6 1.387(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.391(4) . ?
C6 C8 1.484(5) . ?
C7 H7A 0.9300 . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.384(5) . ?
C11 C14 1.480(4) . ?
C12 C13 1.388(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C15 1.369(5) . ?
C15 C16 1.461(4) . ?
C16 C20 1.396(5) . ?
C16 C17 1.396(4) . ?
C17 C18 1.368(5) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C21 C22 1.463(4) . ?
C22 C26 1.373(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.389(5) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(5) . ?
C25 H25A 0.9300 . ?
C26 H26A 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
O3 Cd1 N2 134.42(10) 1_545 . ?
O3 Cd1 O1 135.51(9) 1_545 . ?
N2 Cd1 O1 87.07(9) . . ?
O3 Cd1 O2 85.43(10) 1_545 . ?
N2 Cd1 O2 140.13(9) . . ?
O1 Cd1 O2 54.84(8) . . ?
O3 Cd1 N3 82.20(10) 1_545 7_556 ?
N2 Cd1 N3 91.13(11) . 7_556 ?
O1 Cd1 N3 81.69(10) . 7_556 ?
O2 Cd1 N3 94.07(10) . 7_556 ?
O3 Cd1 O4 98.45(9) 1_545 5_566 ?
N2 Cd1 O4 85.91(10) . 5_566 ?
O1 Cd1 O4 100.14(9) . 5_566 ?
O2 Cd1 O4 89.50(9) . 5_566 ?
N3 Cd1 O4 176.41(10) 7_556 5_566 ?
O3 Cd1 C1 110.20(10) 1_545 . ?
N2 Cd1 C1 114.11(10) . . ?
O1 Cd1 C1 27.30(9) . . ?
O2 Cd1 C1 27.72(9) . . ?
N3 Cd1 C1 85.35(11) 7_556 . ?
O4 Cd1 C1 97.69(10) 5_566 . ?
C1 O1 Cd1 92.3(2) . . ?
C1 O2 Cd1 90.0(2) . . ?
C8 O3 Cd1 105.2(2) . 1_565 ?
C8 O4 Cd1 117.8(2) . 5_566 ?
C4 N1 H1A 120.0 . . ?
C4 N1 H1B 120.0 . . ?
H1A N1 H1B 120.0 . . ?
C9 N2 C13 117.8(3) . . ?
C9 N2 Cd1 121.3(2) . . ?
C13 N2 Cd1 120.3(2) . . ?
C18 N3 C19 116.3(3) . . ?
C18 N3 Cd1 117.2(2) . 7_556 ?
C19 N3 Cd1 125.0(3) . 7_556 ?
C24 N4 C25 116.2(3) . . ?
C21 N5 C15 107.1(3) . . ?
C21 N5 H5B 126.4 . . ?
C15 N5 H5B 126.4 . . ?
C21 N6 C14 104.9(3) . . ?
O1 C1 O2 122.1(3) . . ?
O1 C1 C2 118.5(3) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 Cd1 60.44(18) . . ?
O2 C1 Cd1 62.28(17) . . ?
C2 C1 Cd1 171.3(2) . . ?
C7 C2 C3 119.9(3) . . ?
C7 C2 C1 119.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C5 C4 C3 118.2(3) . . ?
C5 C4 N1 120.7(3) . . ?
C3 C4 N1 121.0(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5A 119.1 . . ?
C6 C5 H5A 119.1 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 C8 120.1(3) . . ?
C7 C6 C8 120.2(3) . . ?
C2 C7 C6 119.5(3) . . ?
C2 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
O4 C8 O3 121.9(3) . . ?
O4 C8 C6 120.5(3) . . ?
O3 C8 C6 117.5(3) . . ?
N2 C9 C10 123.2(3) . . ?
N2 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C9 C10 C11 119.2(3) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 118.2(3) . . ?
C12 C11 C14 121.4(3) . . ?
C10 C11 C14 120.4(3) . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
N2 C13 C12 122.5(3) . . ?
N2 C13 H13A 118.7 . . ?
C12 C13 H13A 118.7 . . ?
C15 C14 N6 110.6(3) . . ?
C15 C14 C11 129.0(3) . . ?
N6 C14 C11 120.5(3) . . ?
C14 C15 N5 105.4(3) . . ?
C14 C15 C16 130.4(3) . . ?
N5 C15 C16 124.1(3) . . ?
C20 C16 C17 117.0(3) . . ?
C20 C16 C15 123.7(3) . . ?
C17 C16 C15 119.3(3) . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
N3 C18 C17 123.9(3) . . ?
N3 C18 H18A 118.0 . . ?
C17 C18 H18A 118.0 . . ?
N3 C19 C20 124.3(4) . . ?
N3 C19 H19A 117.8 . . ?
C20 C19 H19A 117.8 . . ?
C19 C20 C16 118.8(3) . . ?
C19 C20 H20A 120.6 . . ?
C16 C20 H20A 120.6 . . ?
N6 C21 N5 112.0(3) . . ?
N6 C21 C22 123.1(3) . . ?
N5 C21 C22 124.9(3) . . ?
C26 C22 C23 117.5(3) . . ?
C26 C22 C21 123.3(3) . . ?
C23 C22 C21 119.1(3) . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
N4 C24 C23 124.6(4) . . ?
N4 C24 H24A 117.7 . . ?
C23 C24 H24A 117.7 . . ?
N4 C25 C26 124.3(4) . . ?
N4 C25 H25A 117.9 . . ?
C26 C25 H25A 117.9 . . ?
C22 C26 C25 118.8(4) . . ?
C22 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?

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
O3 Cd1 O1 C1 26.1(3) 1_545 . . . ?
N2 Cd1 O1 C1 -172.4(2) . . . . ?
O2 Cd1 O1 C1 -4.99(18) . . . . ?
N3 Cd1 O1 C1 96.0(2) 7_556 . . . ?
O4 Cd1 O1 C1 -87.1(2) 5_566 . . . ?
O3 Cd1 O2 C1 -153.77(19) 1_545 . . . ?
N2 Cd1 O2 C1 24.7(3) . . . . ?
O1 Cd1 O2 C1 4.92(17) . . . . ?
N3 Cd1 O2 C1 -71.9(2) 7_556 . . . ?
O4 Cd1 O2 C1 107.72(19) 5_566 . . . ?
O3 Cd1 N2 C9 -26.8(3) 1_545 . . . ?
O1 Cd1 N2 C9 171.4(3) . . . . ?
O2 Cd1 N2 C9 155.3(2) . . . . ?
N3 Cd1 N2 C9 -107.0(3) 7_556 . . . ?
O4 Cd1 N2 C9 71.0(3) 5_566 . . . ?
C1 Cd1 N2 C9 167.6(2) . . . . ?
O3 Cd1 N2 C13 162.3(2) 1_545 . . . ?
O1 Cd1 N2 C13 0.5(3) . . . . ?
O2 Cd1 N2 C13 -15.6(3) . . . . ?
N3 Cd1 N2 C13 82.1(3) 7_556 . . . ?
O4 Cd1 N2 C13 -99.9(3) 5_566 . . . ?
C1 Cd1 N2 C13 -3.3(3) . . . . ?
Cd1 O1 C1 O2 9.2(3) . . . . ?
Cd1 O1 C1 C2 -170.1(2) . . . . ?
Cd1 O2 C1 O1 -9.0(3) . . . . ?
Cd1 O2 C1 C2 170.3(3) . . . . ?
O3 Cd1 C1 O1 -160.79(19) 1_545 . . . ?
N2 Cd1 C1 O1 8.3(2) . . . . ?
O2 Cd1 C1 O1 171.2(3) . . . . ?
N3 Cd1 C1 O1 -80.9(2) 7_556 . . . ?
O4 Cd1 C1 O1 97.2(2) 5_566 . . . ?
O3 Cd1 C1 O2 28.0(2) 1_545 . . . ?
N2 Cd1 C1 O2 -162.92(18) . . . . ?
O1 Cd1 C1 O2 -171.2(3) . . . . ?
N3 Cd1 C1 O2 107.9(2) 7_556 . . . ?
O4 Cd1 C1 O2 -73.98(19) 5_566 . . . ?
O3 Cd1 C1 C2 -75.1(16) 1_545 . . . ?
N2 Cd1 C1 C2 93.9(16) . . . . ?
O1 Cd1 C1 C2 85.6(16) . . . . ?
O2 Cd1 C1 C2 -103.1(16) . . . . ?
N3 Cd1 C1 C2 4.8(16) 7_556 . . . ?
O4 Cd1 C1 C2 -177.1(16) 5_566 . . . ?
O1 C1 C2 C7 -25.6(5) . . . . ?
O2 C1 C2 C7 155.0(3) . . . . ?
Cd1 C1 C2 C7 -106.5(15) . . . . ?
O1 C1 C2 C3 154.0(3) . . . . ?
O2 C1 C2 C3 -25.3(5) . . . . ?
Cd1 C1 C2 C3 73.1(17) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
C1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C2 C3 C4 N1 -179.1(4) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
N1 C4 C5 C6 178.9(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C4 C5 C6 C8 -177.2(3) . . . . ?
C3 C2 C7 C6 0.0(5) . . . . ?
C1 C2 C7 C6 179.6(3) . . . . ?
C5 C6 C7 C2 -0.2(5) . . . . ?
C8 C6 C7 C2 177.9(3) . . . . ?
Cd1 O4 C8 O3 98.9(4) 5_566 . . . ?
Cd1 O4 C8 C6 -78.2(4) 5_566 . . . ?
Cd1 O3 C8 O4 4.8(4) 1_565 . . . ?
Cd1 O3 C8 C6 -178.0(2) 1_565 . . . ?
C5 C6 C8 O4 170.8(3) . . . . ?
C7 C6 C8 O4 -7.3(5) . . . . ?
C5 C6 C8 O3 -6.5(5) . . . . ?
C7 C6 C8 O3 175.5(3) . . . . ?
C13 N2 C9 C10 1.2(5) . . . . ?
Cd1 N2 C9 C10 -170.0(3) . . . . ?
N2 C9 C10 C11 -1.4(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C9 C10 C11 C14 -179.7(3) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C14 C11 C12 C13 -179.0(3) . . . . ?
C9 N2 C13 C12 0.3(5) . . . . ?
Cd1 N2 C13 C12 171.5(3) . . . . ?
C11 C12 C13 N2 -1.3(5) . . . . ?
C21 N6 C14 C15 0.1(4) . . . . ?
C21 N6 C14 C11 -179.5(3) . . . . ?
C12 C11 C14 C15 -60.5(5) . . . . ?
C10 C11 C14 C15 119.5(4) . . . . ?
C12 C11 C14 N6 119.0(4) . . . . ?
C10 C11 C14 N6 -61.0(5) . . . . ?
N6 C14 C15 N5 -0.6(4) . . . . ?
C11 C14 C15 N5 178.9(3) . . . . ?
N6 C14 C15 C16 176.9(3) . . . . ?
C11 C14 C15 C16 -3.6(6) . . . . ?
C21 N5 C15 C14 0.9(4) . . . . ?
C21 N5 C15 C16 -176.8(3) . . . . ?
C14 C15 C16 C20 151.3(4) . . . . ?
N5 C15 C16 C20 -31.6(5) . . . . ?
C14 C15 C16 C17 -30.3(6) . . . . ?
N5 C15 C16 C17 146.8(3) . . . . ?
C20 C16 C17 C18 -0.7(6) . . . . ?
C15 C16 C17 C18 -179.2(3) . . . . ?
C19 N3 C18 C17 0.9(6) . . . . ?
Cd1 N3 C18 C17 167.6(3) 7_556 . . . ?
C16 C17 C18 N3 -0.5(7) . . . . ?
C18 N3 C19 C20 0.0(6) . . . . ?
Cd1 N3 C19 C20 -165.6(3) 7_556 . . . ?
N3 C19 C20 C16 -1.2(6) . . . . ?
C17 C16 C20 C19 1.5(5) . . . . ?
C15 C16 C20 C19 179.9(3) . . . . ?
C14 N6 C21 N5 0.5(4) . . . . ?
C14 N6 C21 C22 179.0(3) . . . . ?
C15 N5 C21 N6 -0.9(4) . . . . ?
C15 N5 C21 C22 -179.4(3) . . . . ?
N6 C21 C22 C26 -174.6(4) . . . . ?
N5 C21 C22 C26 3.8(5) . . . . ?
N6 C21 C22 C23 5.1(5) . . . . ?
N5 C21 C22 C23 -176.5(4) . . . . ?
C26 C22 C23 C24 0.9(6) . . . . ?
C21 C22 C23 C24 -178.9(4) . . . . ?
C25 N4 C24 C23 1.1(8) . . . . ?
C22 C23 C24 N4 -1.5(8) . . . . ?
C24 N4 C25 C26 -0.3(7) . . . . ?
C23 C22 C26 C25 -0.1(6) . . . . ?
C21 C22 C26 C25 179.6(4) . . . . ?
N4 C25 C26 C22 -0.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.841
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.116
