# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ym933sadp21c
_database_code_depnum_ccdc_archive 'CCDC 948383'
_audit_update_record             
;
2013-07-02 deposited with the CCDC.
2015-08-03 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 H23 Co N5 O7'
_chemical_formula_weight         576.42

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.259(3)
_cell_length_b                   10.425(2)
_cell_length_c                   16.754(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.93(3)
_cell_angle_gamma                90.00
_cell_volume                     2521.0(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1188
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_T_max  0.9299
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13736
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4915
_reflns_number_gt                3307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0464P)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         4915
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.64086(3) 0.83150(3) 0.53254(2) 0.03991(15) Uani 1 1 d . . .
N1 N 0.59913(16) 0.6933(2) 0.43472(15) 0.0449(6) Uani 1 1 d . . .
N2 N 0.73033(14) 0.5650(2) 0.49564(14) 0.0392(6) Uani 1 1 d . . .
N3 N 0.70393(15) 0.6777(2) 0.60818(14) 0.0377(5) Uani 1 1 d . . .
N4 N 0.6629(2) 1.0043(3) 0.43179(16) 0.0548(7) Uani 1 1 d . . .
O41 O 0.58517(14) 0.98700(19) 0.44419(14) 0.0536(6) Uani 1 1 d . . .
O42 O 0.72445(14) 0.9211(2) 0.46390(14) 0.0612(6) Uani 1 1 d . . .
O43 O 0.67556(18) 1.0956(2) 0.39074(16) 0.0760(7) Uani 1 1 d . . .
N5 N 0.69011(16) 1.0746(3) 0.64010(18) 0.0486(6) Uani 1 1 d . . .
O51 O 0.68531(18) 0.95410(19) 0.63416(14) 0.0702(7) Uani 1 1 d . . .
O52 O 0.6887(2) 1.1395(2) 0.57854(17) 0.0890(9) Uani 1 1 d . . .
O53 O 0.6971(2) 1.1264(2) 0.70684(16) 0.0774(8) Uani 1 1 d . . .
O1 O 0.51758(15) 0.8005(2) 0.55643(15) 0.0553(6) Uani 1 1 d . . .
H1O H 0.483(2) 0.867(3) 0.556(2) 0.083 Uiso 1 1 d . . .
C1 C 0.5220(2) 0.7201(3) 0.3685(2) 0.0571(9) Uani 1 1 d . . .
H1 H 0.4810 0.7810 0.3763 0.068 Uiso 1 1 calc R . .
C2 C 0.5012(2) 0.6631(3) 0.2915(2) 0.0586(9) Uani 1 1 d . . .
H2 H 0.4476 0.6844 0.2478 0.070 Uiso 1 1 calc R . .
C3 C 0.5620(2) 0.5731(3) 0.2805(2) 0.0606(9) Uani 1 1 d . . .
H3 H 0.5509 0.5349 0.2280 0.073 Uiso 1 1 calc R . .
C4 C 0.6389(2) 0.5393(3) 0.34652(19) 0.0503(8) Uani 1 1 d . . .
H4 H 0.6795 0.4773 0.3394 0.060 Uiso 1 1 calc R . .
C5 C 0.65566(18) 0.5994(3) 0.42474(18) 0.0392(7) Uani 1 1 d . . .
C6 C 0.72337(17) 0.5661(3) 0.57787(17) 0.0352(6) Uani 1 1 d . . .
C7 C 0.73715(19) 0.4550(3) 0.6250(2) 0.0466(7) Uani 1 1 d . . .
H7 H 0.7484 0.3780 0.6021 0.056 Uiso 1 1 calc R . .
C8 C 0.7342(2) 0.4587(3) 0.7059(2) 0.0542(9) Uani 1 1 d . . .
H8 H 0.7436 0.3844 0.7384 0.065 Uiso 1 1 calc R . .
C9 C 0.7173(2) 0.5739(3) 0.7387(2) 0.0546(8) Uani 1 1 d . . .
H9 H 0.7166 0.5796 0.7939 0.065 Uiso 1 1 calc R . .
C10 C 0.7018(2) 0.6787(3) 0.68805(19) 0.0463(7) Uani 1 1 d . . .
H10 H 0.6888 0.7559 0.7097 0.056 Uiso 1 1 calc R . .
C11 C 0.80286(18) 0.4820(3) 0.4803(2) 0.0473(8) Uani 1 1 d . . .
H11A H 0.8112 0.5077 0.4276 0.057 Uiso 1 1 calc R . .
H11B H 0.7811 0.3939 0.4739 0.057 Uiso 1 1 calc R . .
C12 C 0.89591(19) 0.4873(3) 0.54969(19) 0.0435(7) Uani 1 1 d . . .
C13 C 0.9356(2) 0.3765(3) 0.5948(2) 0.0495(8) Uani 1 1 d . . .
C14 C 0.8936(2) 0.2527(3) 0.5825(2) 0.0649(10) Uani 1 1 d . . .
H14 H 0.8362 0.2424 0.5412 0.078 Uiso 1 1 calc R . .
C15 C 0.9345(3) 0.1495(3) 0.6290(3) 0.0808(13) Uani 1 1 d . . .
H15 H 0.9049 0.0702 0.6189 0.097 Uiso 1 1 calc R . .
C16 C 1.0214(4) 0.1610(4) 0.6926(3) 0.0918(15) Uani 1 1 d . . .
H16 H 1.0483 0.0899 0.7248 0.110 Uiso 1 1 calc R . .
C17 C 1.0649(3) 0.2737(4) 0.7065(3) 0.0772(11) Uani 1 1 d . . .
H17 H 1.1225 0.2799 0.7481 0.093 Uiso 1 1 calc R . .
C18 C 1.0249(2) 0.3859(3) 0.6588(2) 0.0562(9) Uani 1 1 d . . .
C19 C 1.0714(2) 0.5019(4) 0.6726(2) 0.0616(9) Uani 1 1 d . . .
H19 H 1.1294 0.5067 0.7136 0.074 Uiso 1 1 calc R . .
C20 C 1.0341(2) 0.6106(3) 0.6274(2) 0.0539(8) Uani 1 1 d . . .
C21 C 1.0834(3) 0.7293(4) 0.6420(3) 0.0780(11) Uani 1 1 d . . .
H21 H 1.1420 0.7327 0.6823 0.094 Uiso 1 1 calc R . .
C22 C 1.0478(3) 0.8352(4) 0.5993(3) 0.0865(13) Uani 1 1 d . . .
H22 H 1.0812 0.9115 0.6104 0.104 Uiso 1 1 calc R . .
C23 C 0.9586(3) 0.8314(3) 0.5367(3) 0.0749(11) Uani 1 1 d . . .
H23 H 0.9339 0.9052 0.5066 0.090 Uiso 1 1 calc R . .
C24 C 0.9094(2) 0.7207(3) 0.5208(2) 0.0564(8) Uani 1 1 d . . .
H24 H 0.8512 0.7201 0.4797 0.068 Uiso 1 1 calc R . .
C25 C 0.94397(19) 0.6057(3) 0.56493(19) 0.0463(7) Uani 1 1 d . . .
C111 C 0.4707(2) 0.6823(3) 0.5614(3) 0.0702(11) Uani 1 1 d . . .
H11C H 0.4123 0.6795 0.5167 0.105 Uiso 1 1 calc R . .
H11D H 0.4603 0.6775 0.6148 0.105 Uiso 1 1 calc R . .
H11E H 0.5082 0.6111 0.5559 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O51 2.060(2) . ?
Co1 O1 2.072(2) . ?
Co1 N3 2.076(2) . ?
Co1 N1 2.119(2) . ?
Co1 O41 2.174(2) . ?
Co1 O42 2.185(2) . ?
N1 C5 1.351(3) . ?
N1 C1 1.359(4) . ?
N2 C5 1.400(3) . ?
N2 C6 1.416(3) . ?
N2 C11 1.492(3) . ?
N3 C6 1.341(3) . ?
N3 C10 1.349(4) . ?
N4 O43 1.226(3) . ?
N4 O42 1.263(3) . ?
N4 O41 1.282(3) . ?
N5 O53 1.215(3) . ?
N5 O52 1.228(3) . ?
N5 O51 1.260(3) . ?
O1 C111 1.440(4) . ?
O1 H1O 0.87(3) . ?
C1 C2 1.361(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9300 . ?
C6 C7 1.379(4) . ?
C7 C8 1.371(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.355(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.517(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.405(4) . ?
C12 C25 1.416(4) . ?
C13 C14 1.425(4) . ?
C13 C18 1.439(5) . ?
C14 C15 1.357(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.333(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.435(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(5) . ?
C19 C20 1.380(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.427(5) . ?
C20 C25 1.434(4) . ?
C21 C22 1.331(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.425(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.417(4) . ?
C24 H24 0.9300 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O51 Co1 O1 90.76(10) . . ?
O51 Co1 N3 90.65(9) . . ?
O1 Co1 N3 91.81(9) . . ?
O51 Co1 N1 175.49(9) . . ?
O1 Co1 N1 88.82(10) . . ?
N3 Co1 N1 84.88(9) . . ?
O51 Co1 O41 92.94(9) . . ?
O1 Co1 O41 93.96(9) . . ?
N3 Co1 O41 173.16(9) . . ?
N1 Co1 O41 91.57(9) . . ?
O51 Co1 O42 94.46(9) . . ?
O1 Co1 O42 152.89(9) . . ?
N3 Co1 O42 114.66(8) . . ?
N1 Co1 O42 87.94(10) . . ?
O41 Co1 O42 59.25(8) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Co1 123.01(18) . . ?
C1 N1 Co1 117.1(2) . . ?
C5 N2 C6 121.8(2) . . ?
C5 N2 C11 116.6(2) . . ?
C6 N2 C11 117.8(2) . . ?
C6 N3 C10 117.5(2) . . ?
C6 N3 Co1 123.68(18) . . ?
C10 N3 Co1 116.38(18) . . ?
O43 N4 O42 122.8(3) . . ?
O43 N4 O41 121.5(3) . . ?
O42 N4 O41 115.7(3) . . ?
N4 O41 Co1 92.13(16) . . ?
N4 O42 Co1 92.16(18) . . ?
O53 N5 O52 120.0(3) . . ?
O53 N5 O51 120.1(3) . . ?
O52 N5 O51 119.9(3) . . ?
N5 O51 Co1 132.8(2) . . ?
C111 O1 Co1 130.06(19) . . ?
C111 O1 H1O 111(2) . . ?
Co1 O1 H1O 118(2) . . ?
N1 C1 C2 123.9(3) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C1 C2 C3 117.8(3) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 N2 117.2(2) . . ?
C4 C5 N2 122.1(3) . . ?
N3 C6 C7 121.6(3) . . ?
N3 C6 N2 118.1(2) . . ?
C7 C6 N2 120.3(2) . . ?
C8 C7 C6 119.7(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
N3 C10 C9 124.0(3) . . ?
N3 C10 H10 118.0 . . ?
C9 C10 H10 118.0 . . ?
N2 C11 C12 114.1(2) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C25 120.8(3) . . ?
C13 C12 C11 121.0(3) . . ?
C25 C12 C11 118.1(3) . . ?
C12 C13 C14 124.9(3) . . ?
C12 C13 C18 118.9(3) . . ?
C14 C13 C18 116.2(3) . . ?
C15 C14 C13 122.3(4) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 121.1(3) . . ?
C19 C18 C13 119.6(3) . . ?
C17 C18 C13 119.2(3) . . ?
C20 C19 C18 122.0(3) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 C25 119.9(3) . . ?
C21 C20 C25 118.9(3) . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.9(4) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 121.9(3) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C12 C25 C24 124.0(3) . . ?
C12 C25 C20 118.8(3) . . ?
C24 C25 C20 117.2(3) . . ?
O1 C111 H11C 109.5 . . ?
O1 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
O1 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O51 Co1 N1 C5 -48.9(14) . . . . ?
O1 Co1 N1 C5 -133.6(2) . . . . ?
N3 Co1 N1 C5 -41.7(2) . . . . ?
O41 Co1 N1 C5 132.5(2) . . . . ?
O42 Co1 N1 C5 73.3(2) . . . . ?
O51 Co1 N1 C1 147.9(12) . . . . ?
O1 Co1 N1 C1 63.2(2) . . . . ?
N3 Co1 N1 C1 155.2(2) . . . . ?
O41 Co1 N1 C1 -30.7(2) . . . . ?
O42 Co1 N1 C1 -89.8(2) . . . . ?
O51 Co1 N3 C6 -162.0(2) . . . . ?
O1 Co1 N3 C6 107.2(2) . . . . ?
N1 Co1 N3 C6 18.6(2) . . . . ?
O41 Co1 N3 C6 -40.3(8) . . . . ?
O42 Co1 N3 C6 -66.8(2) . . . . ?
O51 Co1 N3 C10 36.3(2) . . . . ?
O1 Co1 N3 C10 -54.5(2) . . . . ?
N1 Co1 N3 C10 -143.1(2) . . . . ?
O41 Co1 N3 C10 158.0(6) . . . . ?
O42 Co1 N3 C10 131.5(2) . . . . ?
O43 N4 O41 Co1 -172.1(3) . . . . ?
O42 N4 O41 Co1 8.5(2) . . . . ?
O51 Co1 O41 N4 88.33(17) . . . . ?
O1 Co1 O41 N4 179.30(16) . . . . ?
N3 Co1 O41 N4 -33.2(8) . . . . ?
N1 Co1 O41 N4 -91.78(17) . . . . ?
O42 Co1 O41 N4 -5.11(15) . . . . ?
O43 N4 O42 Co1 172.1(3) . . . . ?
O41 N4 O42 Co1 -8.4(2) . . . . ?
O51 Co1 O42 N4 -85.57(18) . . . . ?
O1 Co1 O42 N4 14.9(3) . . . . ?
N3 Co1 O42 N4 -178.35(16) . . . . ?
N1 Co1 O42 N4 98.25(18) . . . . ?
O41 Co1 O42 N4 5.19(16) . . . . ?
O53 N5 O51 Co1 161.7(2) . . . . ?
O52 N5 O51 Co1 -19.0(5) . . . . ?
O1 Co1 O51 N5 -103.0(3) . . . . ?
N3 Co1 O51 N5 165.2(3) . . . . ?
N1 Co1 O51 N5 172.5(11) . . . . ?
O41 Co1 O51 N5 -8.9(3) . . . . ?
O42 Co1 O51 N5 50.4(3) . . . . ?
O51 Co1 O1 C111 -131.9(3) . . . . ?
N3 Co1 O1 C111 -41.2(3) . . . . ?
N1 Co1 O1 C111 43.6(3) . . . . ?
O41 Co1 O1 C111 135.1(3) . . . . ?
O42 Co1 O1 C111 126.7(3) . . . . ?
C5 N1 C1 C2 -3.9(5) . . . . ?
Co1 N1 C1 C2 160.2(3) . . . . ?
N1 C1 C2 C3 0.1(5) . . . . ?
C1 C2 C3 C4 2.5(5) . . . . ?
C2 C3 C4 C5 -1.2(5) . . . . ?
C1 N1 C5 C4 5.1(4) . . . . ?
Co1 N1 C5 C4 -157.9(2) . . . . ?
C1 N1 C5 N2 -174.5(3) . . . . ?
Co1 N1 C5 N2 22.5(4) . . . . ?
C3 C4 C5 N1 -2.7(5) . . . . ?
C3 C4 C5 N2 176.8(3) . . . . ?
C6 N2 C5 N1 35.0(4) . . . . ?
C11 N2 C5 N1 -167.6(2) . . . . ?
C6 N2 C5 C4 -144.6(3) . . . . ?
C11 N2 C5 C4 12.8(4) . . . . ?
C10 N3 C6 C7 2.5(4) . . . . ?
Co1 N3 C6 C7 -159.1(2) . . . . ?
C10 N3 C6 N2 -177.0(2) . . . . ?
Co1 N3 C6 N2 21.5(3) . . . . ?
C5 N2 C6 N3 -60.6(3) . . . . ?
C11 N2 C6 N3 142.2(2) . . . . ?
C5 N2 C6 C7 120.0(3) . . . . ?
C11 N2 C6 C7 -37.2(4) . . . . ?
N3 C6 C7 C8 -2.3(4) . . . . ?
N2 C6 C7 C8 177.1(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
C6 N3 C10 C9 -0.5(4) . . . . ?
Co1 N3 C10 C9 162.4(2) . . . . ?
C8 C9 C10 N3 -1.6(5) . . . . ?
C5 N2 C11 C12 158.7(2) . . . . ?
C6 N2 C11 C12 -43.0(4) . . . . ?
N2 C11 C12 C13 119.7(3) . . . . ?
N2 C11 C12 C25 -63.5(4) . . . . ?
C25 C12 C13 C14 -178.5(3) . . . . ?
C11 C12 C13 C14 -1.7(5) . . . . ?
C25 C12 C13 C18 2.0(4) . . . . ?
C11 C12 C13 C18 178.7(3) . . . . ?
C12 C13 C14 C15 -178.8(3) . . . . ?
C18 C13 C14 C15 0.8(5) . . . . ?
C13 C14 C15 C16 0.3(6) . . . . ?
C14 C15 C16 C17 -1.1(6) . . . . ?
C15 C16 C17 C18 0.8(6) . . . . ?
C16 C17 C18 C19 -178.7(4) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?
C12 C13 C18 C19 -2.4(5) . . . . ?
C14 C13 C18 C19 178.0(3) . . . . ?
C12 C13 C18 C17 178.6(3) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
C17 C18 C19 C20 179.9(3) . . . . ?
C13 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -179.4(3) . . . . ?
C18 C19 C20 C25 1.1(5) . . . . ?
C19 C20 C21 C22 -179.3(4) . . . . ?
C25 C20 C21 C22 0.2(6) . . . . ?
C20 C21 C22 C23 -0.6(7) . . . . ?
C21 C22 C23 C24 0.5(7) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C13 C12 C25 C24 178.6(3) . . . . ?
C11 C12 C25 C24 1.8(4) . . . . ?
C13 C12 C25 C20 0.0(4) . . . . ?
C11 C12 C25 C20 -176.9(3) . . . . ?
C23 C24 C25 C12 -179.0(3) . . . . ?
C23 C24 C25 C20 -0.3(5) . . . . ?
C19 C20 C25 C12 -1.5(4) . . . . ?
C21 C20 C25 C12 179.0(3) . . . . ?
C19 C20 C25 C24 179.8(3) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_ym746sadp21c
_database_code_depnum_ccdc_archive 'CCDC 948384'
_audit_update_record             
;
2013-07-02 deposited with the CCDC.
2015-08-03 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 H23 N5 Ni O7'
_chemical_formula_weight         576.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.186(3)
_cell_length_b                   10.313(2)
_cell_length_c                   16.548(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.05(3)
_cell_angle_gamma                90.00
_cell_volume                     2449.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8155
_exptl_absorpt_correction_T_max  0.9198
_exptl_absorpt_process_details   '(SADABS; Nruker, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13378
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4811
_reflns_number_gt                3710
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0519P)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         4811
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0357
_refine_ls_wR_factor_ref         0.0910
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_restrained_S_all      0.996
_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
Ni1 Ni 0.637642(18) 0.83108(2) 0.531600(18) 0.02446(10) Uani 1 1 d . . .
N1 N 0.59590(12) 0.69738(16) 0.43450(12) 0.0270(4) Uani 1 1 d . . .
N2 N 0.72793(12) 0.56735(16) 0.49546(11) 0.0246(4) Uani 1 1 d . . .
N3 N 0.70075(12) 0.68289(15) 0.60896(11) 0.0231(4) Uani 1 1 d . . .
N4 N 0.66755(14) 1.00250(18) 0.43595(12) 0.0315(5) Uani 1 1 d . . .
N5 N 0.68659(12) 1.07907(17) 0.64075(13) 0.0292(4) Uani 1 1 d . . .
O1 O 0.51773(11) 0.80233(14) 0.56096(11) 0.0349(4) Uani 1 1 d D . .
H1O H 0.4774(13) 0.8720(14) 0.5557(15) 0.042 Uiso 1 1 d D . .
O41 O 0.58649(10) 0.98132(14) 0.44296(10) 0.0309(4) Uani 1 1 d . . .
O42 O 0.73004(11) 0.92147(15) 0.47428(11) 0.0350(4) Uani 1 1 d . . .
O43 O 0.68132(12) 1.09446(16) 0.39520(11) 0.0446(5) Uani 1 1 d . . .
O51 O 0.67959(13) 0.95576(14) 0.63486(11) 0.0431(5) Uani 1 1 d . . .
O52 O 0.68128(13) 1.14420(15) 0.57719(11) 0.0453(5) Uani 1 1 d . . .
O53 O 0.69821(13) 1.12966(16) 0.71116(11) 0.0430(4) Uani 1 1 d . . .
C1 C 0.51769(15) 0.7240(2) 0.36917(15) 0.0331(6) Uani 1 1 d . . .
H1 H 0.4760 0.7869 0.3779 0.040 Uiso 1 1 calc R . .
C2 C 0.49506(16) 0.6650(2) 0.29066(16) 0.0363(6) Uani 1 1 d . . .
H2 H 0.4389 0.6857 0.2463 0.044 Uiso 1 1 calc R . .
C3 C 0.55660(16) 0.5746(2) 0.27831(15) 0.0351(6) Uani 1 1 d . . .
H3 H 0.5447 0.5351 0.2239 0.042 Uiso 1 1 calc R . .
C4 C 0.63495(16) 0.5420(2) 0.34471(15) 0.0312(5) Uani 1 1 d . . .
H4 H 0.6769 0.4787 0.3368 0.037 Uiso 1 1 calc R . .
C5 C 0.65277(14) 0.6024(2) 0.42415(14) 0.0244(5) Uani 1 1 d . . .
C6 C 0.72224(14) 0.5698(2) 0.57903(14) 0.0238(5) Uani 1 1 d . . .
C7 C 0.73784(14) 0.4575(2) 0.62806(15) 0.0290(5) Uani 1 1 d . . .
H7 H 0.7499 0.3778 0.6048 0.035 Uiso 1 1 calc R . .
C8 C 0.73569(15) 0.4625(2) 0.71048(16) 0.0344(6) Uani 1 1 d . . .
H8 H 0.7465 0.3865 0.7448 0.041 Uiso 1 1 calc R . .
C9 C 0.71764(16) 0.5793(2) 0.74265(16) 0.0347(6) Uani 1 1 d . . .
H9 H 0.7182 0.5860 0.8001 0.042 Uiso 1 1 calc R . .
C10 C 0.69900(15) 0.6848(2) 0.69042(14) 0.0292(5) Uani 1 1 d . . .
H10 H 0.6839 0.7640 0.7121 0.035 Uiso 1 1 calc R . .
C11 C 0.79963(15) 0.4815(2) 0.47947(15) 0.0292(5) Uani 1 1 d . . .
H11A H 0.8082 0.5077 0.4250 0.035 Uiso 1 1 calc R . .
H11B H 0.7760 0.3913 0.4726 0.035 Uiso 1 1 calc R . .
C12 C 0.89384(15) 0.4842(2) 0.54956(15) 0.0274(5) Uani 1 1 d . . .
C13 C 0.93279(16) 0.3702(2) 0.59387(16) 0.0311(5) Uani 1 1 d . . .
C14 C 0.88814(17) 0.2460(2) 0.58111(17) 0.0375(6) Uani 1 1 d . . .
H14 H 0.8285 0.2379 0.5389 0.045 Uiso 1 1 calc R . .
C15 C 0.9274(2) 0.1398(2) 0.6266(2) 0.0463(7) Uani 1 1 d . . .
H15 H 0.8955 0.0592 0.6155 0.056 Uiso 1 1 calc R . .
C16 C 1.0163(2) 0.1483(3) 0.6909(2) 0.0508(8) Uani 1 1 d . . .
H16 H 1.0433 0.0739 0.7234 0.061 Uiso 1 1 calc R . .
C17 C 1.06194(18) 0.2628(3) 0.70549(18) 0.0454(7) Uani 1 1 d . . .
H17 H 1.1213 0.2677 0.7485 0.054 Uiso 1 1 calc R . .
C18 C 1.02335(16) 0.3764(2) 0.65804(15) 0.0328(5) Uani 1 1 d . . .
C19 C 1.07207(16) 0.4925(2) 0.67242(16) 0.0366(6) Uani 1 1 d . . .
H19 H 1.1322 0.4953 0.7143 0.044 Uiso 1 1 calc R . .
C20 C 1.03582(15) 0.6049(2) 0.62765(15) 0.0321(5) Uani 1 1 d . . .
C21 C 1.08669(18) 0.7232(2) 0.64194(18) 0.0443(7) Uani 1 1 d . . .
H21 H 1.1471 0.7255 0.6834 0.053 Uiso 1 1 calc R . .
C22 C 1.05167(19) 0.8321(2) 0.59847(19) 0.0487(7) Uani 1 1 d . . .
H22 H 1.0871 0.9099 0.6094 0.058 Uiso 1 1 calc R . .
C23 C 0.96168(19) 0.8300(2) 0.53636(19) 0.0435(7) Uani 1 1 d . . .
H23 H 0.9370 0.9069 0.5057 0.052 Uiso 1 1 calc R . .
C24 C 0.91039(16) 0.7196(2) 0.52012(16) 0.0342(6) Uani 1 1 d . . .
H24 H 0.8504 0.7206 0.4780 0.041 Uiso 1 1 calc R . .
C25 C 0.94449(15) 0.6017(2) 0.56494(15) 0.0291(5) Uani 1 1 d . . .
C26 C 0.47063(17) 0.6829(2) 0.56314(19) 0.0434(7) Uani 1 1 d . . .
H26A H 0.4353 0.6563 0.5047 0.065 Uiso 1 1 calc R . .
H26B H 0.4279 0.6947 0.5959 0.065 Uiso 1 1 calc R . .
H26C H 0.5164 0.6158 0.5903 0.065 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
Ni1 N3 2.0229(17) . ?
Ni1 O1 2.0537(16) . ?
Ni1 N1 2.0543(18) . ?
Ni1 O51 2.0659(17) . ?
Ni1 O41 2.1005(15) . ?
Ni1 O42 2.1462(16) . ?
N1 C1 1.348(3) . ?
N1 C5 1.353(3) . ?
N2 C5 1.395(3) . ?
N2 C6 1.414(3) . ?
N2 C11 1.492(3) . ?
N3 C6 1.349(3) . ?
N3 C10 1.357(3) . ?
N4 O43 1.221(2) . ?
N4 O42 1.268(2) . ?
N4 O41 1.292(2) . ?
N5 O52 1.228(2) . ?
N5 O53 1.235(2) . ?
N5 O51 1.277(2) . ?
O1 C26 1.431(3) . ?
O1 H1O 0.929(2) . ?
C1 C2 1.373(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.399(3) . ?
C4 H4 0.9500 . ?
C6 C7 1.389(3) . ?
C7 C8 1.376(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.520(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.409(3) . ?
C12 C25 1.414(3) . ?
C13 C14 1.433(3) . ?
C13 C18 1.439(3) . ?
C14 C15 1.352(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.423(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.426(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(3) . ?
C19 C20 1.388(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.422(3) . ?
C20 C25 1.436(3) . ?
C21 C22 1.346(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.417(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.356(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.430(3) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 O1 90.84(7) . . ?
N3 Ni1 N1 87.10(7) . . ?
O1 Ni1 N1 90.98(7) . . ?
N3 Ni1 O51 89.56(7) . . ?
O1 Ni1 O51 87.25(7) . . ?
N1 Ni1 O51 176.20(7) . . ?
N3 Ni1 O41 171.92(7) . . ?
O1 Ni1 O41 96.74(6) . . ?
N1 Ni1 O41 89.97(7) . . ?
O51 Ni1 O41 93.58(7) . . ?
N3 Ni1 O42 111.40(7) . . ?
O1 Ni1 O42 157.72(6) . . ?
N1 Ni1 O42 91.44(7) . . ?
O51 Ni1 O42 91.47(7) . . ?
O41 Ni1 O42 61.12(6) . . ?
C1 N1 C5 118.52(19) . . ?
C1 N1 Ni1 117.19(15) . . ?
C5 N1 Ni1 122.56(14) . . ?
C5 N2 C6 121.89(17) . . ?
C5 N2 C11 116.52(17) . . ?
C6 N2 C11 117.71(17) . . ?
C6 N3 C10 117.57(18) . . ?
C6 N3 Ni1 122.86(15) . . ?
C10 N3 Ni1 117.32(13) . . ?
O43 N4 O42 123.6(2) . . ?
O43 N4 O41 121.39(18) . . ?
O42 N4 O41 115.02(17) . . ?
O52 N5 O53 121.73(19) . . ?
O52 N5 O51 119.90(19) . . ?
O53 N5 O51 118.37(19) . . ?
C26 O1 Ni1 128.27(14) . . ?
C26 O1 H1O 110.4(15) . . ?
Ni1 O1 H1O 118.3(15) . . ?
N4 O41 Ni1 92.37(11) . . ?
N4 O42 Ni1 90.96(12) . . ?
N5 O51 Ni1 132.72(15) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 117.8(2) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 N2 117.40(19) . . ?
N1 C5 C4 120.4(2) . . ?
N2 C5 C4 122.22(19) . . ?
N3 C6 C7 121.5(2) . . ?
N3 C6 N2 118.29(18) . . ?
C7 C6 N2 120.24(19) . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 119.1(2) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.6(2) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C10 C9 123.5(2) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C12 114.43(18) . . ?
N2 C11 H11A 108.7 . . ?
C12 C11 H11A 108.7 . . ?
N2 C11 H11B 108.7 . . ?
C12 C11 H11B 108.7 . . ?
H11A C11 H11B 107.6 . . ?
C13 C12 C25 120.7(2) . . ?
C13 C12 C11 120.86(19) . . ?
C25 C12 C11 118.30(19) . . ?
C12 C13 C14 124.8(2) . . ?
C12 C13 C18 119.0(2) . . ?
C14 C13 C18 116.2(2) . . ?
C15 C14 C13 122.7(3) . . ?
C15 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 121.0(2) . . ?
C19 C18 C13 119.6(2) . . ?
C17 C18 C13 119.4(2) . . ?
C18 C19 C20 122.2(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 C25 119.2(2) . . ?
C21 C20 C25 118.9(2) . . ?
C22 C21 C20 121.9(2) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.8(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.6(2) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C12 C25 C24 123.5(2) . . ?
C12 C25 C20 119.3(2) . . ?
C24 C25 C20 117.1(2) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ni1 N1 C1 153.63(17) . . . . ?
O1 Ni1 N1 C1 62.84(17) . . . . ?
O51 Ni1 N1 C1 125.1(11) . . . . ?
O41 Ni1 N1 C1 -33.90(17) . . . . ?
O42 Ni1 N1 C1 -95.01(17) . . . . ?
N3 Ni1 N1 C5 -41.59(17) . . . . ?
O1 Ni1 N1 C5 -132.39(17) . . . . ?
O51 Ni1 N1 C5 -70.2(12) . . . . ?
O41 Ni1 N1 C5 130.88(17) . . . . ?
O42 Ni1 N1 C5 69.76(17) . . . . ?
O1 Ni1 N3 C6 110.46(16) . . . . ?
N1 Ni1 N3 C6 19.52(16) . . . . ?
O51 Ni1 N3 C6 -162.30(16) . . . . ?
O41 Ni1 N3 C6 -49.4(5) . . . . ?
O42 Ni1 N3 C6 -70.90(17) . . . . ?
O1 Ni1 N3 C10 -52.07(16) . . . . ?
N1 Ni1 N3 C10 -143.01(16) . . . . ?
O51 Ni1 N3 C10 35.17(16) . . . . ?
O41 Ni1 N3 C10 148.1(4) . . . . ?
O42 Ni1 N3 C10 126.57(15) . . . . ?
N3 Ni1 O1 C26 -46.7(2) . . . . ?
N1 Ni1 O1 C26 40.4(2) . . . . ?
O51 Ni1 O1 C26 -136.2(2) . . . . ?
O41 Ni1 O1 C26 130.5(2) . . . . ?
O42 Ni1 O1 C26 136.6(2) . . . . ?
O43 N4 O41 Ni1 -172.93(18) . . . . ?
O42 N4 O41 Ni1 6.97(18) . . . . ?
N3 Ni1 O41 N4 -27.2(5) . . . . ?
O1 Ni1 O41 N4 173.10(12) . . . . ?
N1 Ni1 O41 N4 -95.92(12) . . . . ?
O51 Ni1 O41 N4 85.45(12) . . . . ?
O42 Ni1 O41 N4 -4.26(11) . . . . ?
O43 N4 O42 Ni1 173.08(19) . . . . ?
O41 N4 O42 Ni1 -6.82(17) . . . . ?
N3 Ni1 O42 N4 -179.04(12) . . . . ?
O1 Ni1 O42 N4 -2.6(2) . . . . ?
N1 Ni1 O42 N4 93.51(12) . . . . ?
O51 Ni1 O42 N4 -88.94(12) . . . . ?
O41 Ni1 O42 N4 4.34(11) . . . . ?
O52 N5 O51 Ni1 -12.2(3) . . . . ?
O53 N5 O51 Ni1 167.42(16) . . . . ?
N3 Ni1 O51 N5 162.0(2) . . . . ?
O1 Ni1 O51 N5 -107.1(2) . . . . ?
N1 Ni1 O51 N5 -169.5(10) . . . . ?
O41 Ni1 O51 N5 -10.6(2) . . . . ?
O42 Ni1 O51 N5 50.6(2) . . . . ?
C5 N1 C1 C2 -3.9(3) . . . . ?
Ni1 N1 C1 C2 161.50(19) . . . . ?
N1 C1 C2 C3 -0.6(4) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C2 C3 C4 C5 -1.1(3) . . . . ?
C1 N1 C5 N2 -173.38(19) . . . . ?
Ni1 N1 C5 N2 22.0(3) . . . . ?
C1 N1 C5 C4 5.9(3) . . . . ?
Ni1 N1 C5 C4 -158.69(16) . . . . ?
C6 N2 C5 N1 34.0(3) . . . . ?
C11 N2 C5 N1 -168.70(18) . . . . ?
C6 N2 C5 C4 -145.3(2) . . . . ?
C11 N2 C5 C4 12.0(3) . . . . ?
C3 C4 C5 N1 -3.5(3) . . . . ?
C3 C4 C5 N2 175.8(2) . . . . ?
C10 N3 C6 C7 2.9(3) . . . . ?
Ni1 N3 C6 C7 -159.57(15) . . . . ?
C10 N3 C6 N2 -177.57(18) . . . . ?
Ni1 N3 C6 N2 19.9(3) . . . . ?
C5 N2 C6 N3 -58.3(3) . . . . ?
C11 N2 C6 N3 144.66(19) . . . . ?
C5 N2 C6 C7 121.2(2) . . . . ?
C11 N2 C6 C7 -35.8(3) . . . . ?
N3 C6 C7 C8 -3.1(3) . . . . ?
N2 C6 C7 C8 177.4(2) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C10 2.5(3) . . . . ?
C6 N3 C10 C9 0.0(3) . . . . ?
Ni1 N3 C10 C9 163.47(18) . . . . ?
C8 C9 C10 N3 -2.7(4) . . . . ?
C5 N2 C11 C12 159.41(18) . . . . ?
C6 N2 C11 C12 -42.3(3) . . . . ?
N2 C11 C12 C13 120.5(2) . . . . ?
N2 C11 C12 C25 -64.0(3) . . . . ?
C25 C12 C13 C14 -178.2(2) . . . . ?
C11 C12 C13 C14 -2.9(3) . . . . ?
C25 C12 C13 C18 2.9(3) . . . . ?
C11 C12 C13 C18 178.2(2) . . . . ?
C12 C13 C14 C15 -178.4(2) . . . . ?
C18 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 0.6(4) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C18 0.1(4) . . . . ?
C16 C17 C18 C19 -178.5(3) . . . . ?
C16 C17 C18 C13 1.0(4) . . . . ?
C12 C13 C18 C19 -2.8(3) . . . . ?
C14 C13 C18 C19 178.2(2) . . . . ?
C12 C13 C18 C17 177.7(2) . . . . ?
C14 C13 C18 C17 -1.3(3) . . . . ?
C17 C18 C19 C20 -179.5(2) . . . . ?
C13 C18 C19 C20 1.0(4) . . . . ?
C18 C19 C20 C21 -179.2(2) . . . . ?
C18 C19 C20 C25 0.7(3) . . . . ?
C19 C20 C21 C22 179.9(3) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C13 C12 C25 C24 177.8(2) . . . . ?
C11 C12 C25 C24 2.3(3) . . . . ?
C13 C12 C25 C20 -1.2(3) . . . . ?
C11 C12 C25 C20 -176.68(19) . . . . ?
C23 C24 C25 C12 -179.4(2) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C19 C20 C25 C12 -0.6(3) . . . . ?
C21 C20 C25 C12 179.3(2) . . . . ?
C19 C20 C25 C24 -179.6(2) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_ym747sadp21c
_database_code_depnum_ccdc_archive 'CCDC 948385'
_audit_update_record             
;
2013-07-02 deposited with the CCDC.
2015-08-03 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 H23 Cu N5 O7'
_chemical_formula_weight         581.03

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.446(3)
_cell_length_b                   10.012(2)
_cell_length_c                   16.856(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.14(3)
_cell_angle_gamma                90.00
_cell_volume                     2462.6(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    5351
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1196
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9114
_exptl_absorpt_correction_T_max  0.9368
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13151
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_sigmaI/netI    0.1496
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4781
_reflns_number_gt                2647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0000P)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         4781
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.004
_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
Cu1 Cu 0.65547(4) 0.32822(5) 0.52658(4) 0.03047(19) Uani 1 1 d . . .
O1 O 0.5151(2) 0.3048(3) 0.5456(2) 0.0411(9) Uani 1 1 d D . .
H1O H 0.482(2) 0.382(2) 0.547(3) 0.049 Uiso 1 1 d D . .
N1 N 0.6173(2) 0.2013(3) 0.4305(3) 0.0316(9) Uani 1 1 d . . .
N2 N 0.7352(2) 0.0503(3) 0.4989(3) 0.0290(9) Uani 1 1 d . . .
N3 N 0.6946(2) 0.1727(3) 0.6006(2) 0.0302(9) Uani 1 1 d . . .
N4 N 0.6815(3) 0.5432(4) 0.6425(3) 0.0379(10) Uani 1 1 d . . .
N5 N 0.6876(3) 0.5266(4) 0.4293(3) 0.0406(11) Uani 1 1 d . . .
O41 O 0.7244(2) 0.4470(3) 0.6203(2) 0.0415(9) Uani 1 1 d . . .
O42 O 0.7231(3) 0.6212(3) 0.6960(3) 0.0641(12) Uani 1 1 d . . .
O43 O 0.5976(2) 0.5469(3) 0.6108(3) 0.0540(10) Uani 1 1 d . . .
O51 O 0.6183(2) 0.4881(3) 0.4521(2) 0.0356(8) Uani 1 1 d . . .
O52 O 0.7552(2) 0.4536(3) 0.4463(2) 0.0476(10) Uani 1 1 d . . .
O53 O 0.6799(2) 0.6330(3) 0.3912(2) 0.0524(10) Uani 1 1 d . . .
C1 C 0.5456(3) 0.2326(4) 0.3632(3) 0.0384(12) Uani 1 1 d . . .
H1 H 0.5107 0.3089 0.3672 0.046 Uiso 1 1 calc R . .
C2 C 0.5187(3) 0.1641(5) 0.2898(3) 0.0436(13) Uani 1 1 d . . .
H2 H 0.4669 0.1912 0.2441 0.052 Uiso 1 1 calc R . .
C3 C 0.5696(3) 0.0532(5) 0.2842(4) 0.0455(14) Uani 1 1 d . . .
H3 H 0.5542 0.0038 0.2333 0.055 Uiso 1 1 calc R . .
C4 C 0.6425(3) 0.0146(4) 0.3520(3) 0.0355(12) Uani 1 1 d . . .
H4 H 0.6774 -0.0620 0.3486 0.043 Uiso 1 1 calc R . .
C5 C 0.6652(3) 0.0890(4) 0.4267(3) 0.0297(11) Uani 1 1 d . . .
C6 C 0.7243(3) 0.0568(4) 0.5787(3) 0.0272(11) Uani 1 1 d . . .
C7 C 0.7452(3) -0.0518(4) 0.6337(3) 0.0325(12) Uani 1 1 d . . .
H7 H 0.7679 -0.1324 0.6180 0.039 Uiso 1 1 calc R . .
C8 C 0.7330(3) -0.0418(4) 0.7101(3) 0.0399(13) Uani 1 1 d . . .
H8 H 0.7466 -0.1156 0.7476 0.048 Uiso 1 1 calc R . .
C9 C 0.7007(3) 0.0766(5) 0.7326(4) 0.0444(13) Uani 1 1 d . . .
H9 H 0.6918 0.0860 0.7855 0.053 Uiso 1 1 calc R . .
C10 C 0.6821(3) 0.1788(5) 0.6762(3) 0.0361(12) Uani 1 1 d . . .
H10 H 0.6590 0.2596 0.6910 0.043 Uiso 1 1 calc R . .
C11 C 0.8059(3) -0.0410(4) 0.4864(3) 0.0325(12) Uani 1 1 d . . .
H11A H 0.8142 -0.0192 0.4321 0.039 Uiso 1 1 calc R . .
H11B H 0.7828 -0.1338 0.4827 0.039 Uiso 1 1 calc R . .
C12 C 0.8973(3) -0.0344(4) 0.5541(3) 0.0311(11) Uani 1 1 d . . .
C13 C 0.9380(3) -0.1498(4) 0.6008(3) 0.0312(11) Uani 1 1 d . . .
C14 C 0.8948(3) -0.2791(4) 0.5906(3) 0.0357(12) Uani 1 1 d . . .
H14 H 0.8360 -0.2905 0.5497 0.043 Uiso 1 1 calc R . .
C15 C 0.9363(3) -0.3845(4) 0.6381(4) 0.0435(14) Uani 1 1 d . . .
H15 H 0.9056 -0.4681 0.6301 0.052 Uiso 1 1 calc R . .
C16 C 1.0230(4) -0.3738(5) 0.6984(4) 0.0452(14) Uani 1 1 d . . .
H16 H 1.0509 -0.4492 0.7309 0.054 Uiso 1 1 calc R . .
C17 C 1.0670(3) -0.2551(5) 0.7101(3) 0.0392(13) Uani 1 1 d . . .
H17 H 1.1261 -0.2479 0.7510 0.047 Uiso 1 1 calc R . .
C18 C 1.0266(3) -0.1407(4) 0.6623(3) 0.0330(12) Uani 1 1 d . . .
C19 C 1.0748(3) -0.0189(5) 0.6742(3) 0.0404(13) Uani 1 1 d . . .
H19 H 1.1341 -0.0131 0.7150 0.048 Uiso 1 1 calc R . .
C20 C 1.0366(3) 0.0928(4) 0.6268(3) 0.0341(12) Uani 1 1 d . . .
C21 C 1.0868(3) 0.2163(5) 0.6380(4) 0.0421(13) Uani 1 1 d . . .
H21 H 1.1462 0.2211 0.6788 0.051 Uiso 1 1 calc R . .
C22 C 1.0514(4) 0.3253(5) 0.5918(4) 0.0469(14) Uani 1 1 d . . .
H22 H 1.0860 0.4056 0.6000 0.056 Uiso 1 1 calc R . .
C23 C 0.9631(3) 0.3204(5) 0.5315(4) 0.0419(13) Uani 1 1 d . . .
H23 H 0.9386 0.3975 0.4989 0.050 Uiso 1 1 calc R . .
C24 C 0.9124(3) 0.2061(4) 0.5193(3) 0.0359(12) Uani 1 1 d . . .
H24 H 0.8526 0.2053 0.4790 0.043 Uiso 1 1 calc R . .
C25 C 0.9475(3) 0.0873(4) 0.5661(3) 0.0309(12) Uani 1 1 d . . .
C26 C 0.4573(4) 0.1924(5) 0.5243(4) 0.0582(17) Uani 1 1 d . . .
H26A H 0.4216 0.1955 0.4643 0.087 Uiso 1 1 calc R . .
H26B H 0.4156 0.1925 0.5573 0.087 Uiso 1 1 calc R . .
H26C H 0.4945 0.1109 0.5363 0.087 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.963(4) . ?
Cu1 O41 1.984(3) . ?
Cu1 N1 1.989(4) . ?
Cu1 O51 1.999(3) . ?
Cu1 O1 2.306(3) . ?
O1 C26 1.408(5) . ?
O1 H1O 0.930(2) . ?
N1 C1 1.337(6) . ?
N1 C5 1.360(5) . ?
N2 C5 1.391(6) . ?
N2 C6 1.411(6) . ?
N2 C11 1.490(5) . ?
N3 C6 1.343(5) . ?
N3 C10 1.351(6) . ?
N4 O42 1.208(5) . ?
N4 O43 1.229(5) . ?
N4 O41 1.292(5) . ?
N5 O52 1.229(5) . ?
N5 O53 1.230(5) . ?
N5 O51 1.308(5) . ?
C1 C2 1.356(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.372(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(6) . ?
C4 H4 0.9500 . ?
C6 C7 1.397(6) . ?
C7 C8 1.365(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.497(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C25 1.423(6) . ?
C12 C13 1.423(6) . ?
C13 C18 1.423(6) . ?
C13 C14 1.441(6) . ?
C14 C15 1.352(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.351(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.421(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(6) . ?
C19 C20 1.389(6) . ?
C19 H19 0.9500 . ?
C20 C25 1.422(6) . ?
C20 C21 1.438(6) . ?
C21 C22 1.348(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.432(6) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 O41 89.79(15) . . ?
N3 Cu1 N1 87.59(15) . . ?
O41 Cu1 N1 165.65(14) . . ?
N3 Cu1 O51 178.80(14) . . ?
O41 Cu1 O51 89.33(14) . . ?
N1 Cu1 O51 93.05(14) . . ?
N3 Cu1 O1 86.48(13) . . ?
O41 Cu1 O1 103.53(13) . . ?
N1 Cu1 O1 90.39(14) . . ?
O51 Cu1 O1 94.53(12) . . ?
C26 O1 Cu1 126.3(3) . . ?
C26 O1 H1O 111(3) . . ?
Cu1 O1 H1O 118(3) . . ?
C1 N1 C5 117.8(4) . . ?
C1 N1 Cu1 118.9(3) . . ?
C5 N1 Cu1 123.1(3) . . ?
C5 N2 C6 121.3(3) . . ?
C5 N2 C11 116.2(4) . . ?
C6 N2 C11 119.0(4) . . ?
C6 N3 C10 117.8(4) . . ?
C6 N3 Cu1 124.9(3) . . ?
C10 N3 Cu1 117.0(3) . . ?
O42 N4 O43 122.1(4) . . ?
O42 N4 O41 120.1(4) . . ?
O43 N4 O41 117.7(4) . . ?
O52 N5 O53 124.5(4) . . ?
O52 N5 O51 118.1(4) . . ?
O53 N5 O51 117.4(4) . . ?
N4 O41 Cu1 119.0(3) . . ?
N5 O51 Cu1 109.1(3) . . ?
N1 C1 C2 125.2(5) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C1 C2 C3 117.2(5) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 N2 117.9(4) . . ?
N1 C5 C4 120.1(5) . . ?
N2 C5 C4 122.0(4) . . ?
N3 C6 C7 121.0(4) . . ?
N3 C6 N2 117.5(4) . . ?
C7 C6 N2 121.5(4) . . ?
C8 C7 C6 119.7(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 117.6(5) . . ?
C10 C9 H9 121.2 . . ?
C8 C9 H9 121.2 . . ?
N3 C10 C9 124.1(4) . . ?
N3 C10 H10 117.9 . . ?
C9 C10 H10 117.9 . . ?
N2 C11 C12 114.6(4) . . ?
N2 C11 H11A 108.6 . . ?
C12 C11 H11A 108.6 . . ?
N2 C11 H11B 108.6 . . ?
C12 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C25 C12 C13 119.7(4) . . ?
C25 C12 C11 118.7(4) . . ?
C13 C12 C11 121.4(4) . . ?
C18 C13 C12 119.7(4) . . ?
C18 C13 C14 116.3(4) . . ?
C12 C13 C14 124.0(4) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 121.8(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C17 C16 C15 119.4(5) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 C13 119.8(4) . . ?
C17 C18 C13 119.9(4) . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C25 120.7(4) . . ?
C19 C20 C21 120.5(5) . . ?
C25 C20 C21 118.8(4) . . ?
C22 C21 C20 121.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C12 119.3(4) . . ?
C20 C25 C24 117.8(4) . . ?
C12 C25 C24 122.9(4) . . ?
O1 C26 H26A 109.5 . . ?
O1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cu1 O1 C26 -60.3(4) . . . . ?
O41 Cu1 O1 C26 -149.2(4) . . . . ?
N1 Cu1 O1 C26 27.3(4) . . . . ?
O51 Cu1 O1 C26 120.4(4) . . . . ?
N3 Cu1 N1 C1 148.0(4) . . . . ?
O41 Cu1 N1 C1 -132.3(5) . . . . ?
O51 Cu1 N1 C1 -33.0(4) . . . . ?
O1 Cu1 N1 C1 61.6(3) . . . . ?
N3 Cu1 N1 C5 -37.7(3) . . . . ?
O41 Cu1 N1 C5 42.0(8) . . . . ?
O51 Cu1 N1 C5 141.2(3) . . . . ?
O1 Cu1 N1 C5 -124.2(3) . . . . ?
O41 Cu1 N3 C6 -136.6(3) . . . . ?
N1 Cu1 N3 C6 29.3(3) . . . . ?
O51 Cu1 N3 C6 -93(7) . . . . ?
O1 Cu1 N3 C6 119.9(3) . . . . ?
O41 Cu1 N3 C10 50.1(3) . . . . ?
N1 Cu1 N3 C10 -144.0(3) . . . . ?
O51 Cu1 N3 C10 94(7) . . . . ?
O1 Cu1 N3 C10 -53.4(3) . . . . ?
O42 N4 O41 Cu1 -175.8(4) . . . . ?
O43 N4 O41 Cu1 8.3(5) . . . . ?
N3 Cu1 O41 N4 -124.0(3) . . . . ?
N1 Cu1 O41 N4 156.6(5) . . . . ?
O51 Cu1 O41 N4 56.8(3) . . . . ?
O1 Cu1 O41 N4 -37.7(3) . . . . ?
O52 N5 O51 Cu1 9.1(5) . . . . ?
O53 N5 O51 Cu1 -171.8(3) . . . . ?
N3 Cu1 O51 N5 33(7) . . . . ?
O41 Cu1 O51 N5 76.8(3) . . . . ?
N1 Cu1 O51 N5 -89.0(3) . . . . ?
O1 Cu1 O51 N5 -179.7(3) . . . . ?
C5 N1 C1 C2 -2.7(7) . . . . ?
Cu1 N1 C1 C2 171.8(4) . . . . ?
N1 C1 C2 C3 -0.1(8) . . . . ?
C1 C2 C3 C4 1.7(7) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C1 N1 C5 N2 -174.9(4) . . . . ?
Cu1 N1 C5 N2 10.8(5) . . . . ?
C1 N1 C5 C4 3.9(6) . . . . ?
Cu1 N1 C5 C4 -170.4(3) . . . . ?
C6 N2 C5 N1 41.7(6) . . . . ?
C11 N2 C5 N1 -159.5(4) . . . . ?
C6 N2 C5 C4 -137.1(4) . . . . ?
C11 N2 C5 C4 21.7(6) . . . . ?
C3 C4 C5 N1 -2.4(7) . . . . ?
C3 C4 C5 N2 176.4(4) . . . . ?
C10 N3 C6 C7 -2.6(6) . . . . ?
Cu1 N3 C6 C7 -175.8(3) . . . . ?
C10 N3 C6 N2 178.6(4) . . . . ?
Cu1 N3 C6 N2 5.4(5) . . . . ?
C5 N2 C6 N3 -51.0(5) . . . . ?
C11 N2 C6 N3 150.7(4) . . . . ?
C5 N2 C6 C7 130.2(4) . . . . ?
C11 N2 C6 C7 -28.1(6) . . . . ?
N3 C6 C7 C8 1.8(7) . . . . ?
N2 C6 C7 C8 -179.4(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C6 N3 C10 C9 2.3(7) . . . . ?
Cu1 N3 C10 C9 176.1(4) . . . . ?
C8 C9 C10 N3 -1.1(7) . . . . ?
C5 N2 C11 C12 154.8(4) . . . . ?
C6 N2 C11 C12 -45.9(5) . . . . ?
N2 C11 C12 C25 -63.6(6) . . . . ?
N2 C11 C12 C13 122.3(4) . . . . ?
C25 C12 C13 C18 3.4(6) . . . . ?
C11 C12 C13 C18 177.5(4) . . . . ?
C25 C12 C13 C14 -177.1(4) . . . . ?
C11 C12 C13 C14 -3.0(7) . . . . ?
C18 C13 C14 C15 0.9(7) . . . . ?
C12 C13 C14 C15 -178.6(5) . . . . ?
C13 C14 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C18 0.2(8) . . . . ?
C16 C17 C18 C19 -178.4(5) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C12 C13 C18 C19 -2.6(7) . . . . ?
C14 C13 C18 C19 177.9(4) . . . . ?
C12 C13 C18 C17 178.9(4) . . . . ?
C14 C13 C18 C17 -0.6(6) . . . . ?
C17 C18 C19 C20 178.9(4) . . . . ?
C13 C18 C19 C20 0.4(7) . . . . ?
C18 C19 C20 C25 0.9(7) . . . . ?
C18 C19 C20 C21 -178.8(5) . . . . ?
C19 C20 C21 C22 179.1(5) . . . . ?
C25 C20 C21 C22 -0.6(7) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C19 C20 C25 C12 -0.1(7) . . . . ?
C21 C20 C25 C12 179.7(4) . . . . ?
C19 C20 C25 C24 -179.8(4) . . . . ?
C21 C20 C25 C24 -0.1(7) . . . . ?
C13 C12 C25 C20 -2.1(7) . . . . ?
C11 C12 C25 C20 -176.3(4) . . . . ?
C13 C12 C25 C24 177.6(4) . . . . ?
C11 C12 C25 C24 3.4(7) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
C23 C24 C25 C12 -178.8(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.086
####################################################################### 
# 
# 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_ym931sadp212121
_database_code_depnum_ccdc_archive 'CCDC 948386'
_audit_update_record             
;
2013-07-02 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H19 N5 O6 Zn'
_chemical_formula_weight         550.82

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   9.5790(19)
_cell_length_b                   14.734(3)
_cell_length_c                   16.363(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2309.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    1.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8242
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12937
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4534
_reflns_number_gt                3391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0000P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.001(14)
_refine_ls_number_reflns         4534
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0868
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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 0.32564(4) 0.06842(3) 0.17038(3) 0.04336(14) Uani 1 1 d . . .
N1 N 0.3217(3) -0.06876(17) 0.18575(17) 0.0430(7) Uani 1 1 d . . .
N2 N 0.5457(3) -0.0598(2) 0.24550(18) 0.0414(7) Uani 1 1 d . . .
N3 N 0.5363(3) 0.0647(2) 0.15315(17) 0.0400(7) Uani 1 1 d . . .
N4 N 0.1676(5) 0.1517(3) 0.2868(2) 0.0596(9) Uani 1 1 d . . .
O41 O 0.2953(3) 0.1466(2) 0.2660(2) 0.0702(9) Uani 1 1 d . . .
O42 O 0.0868(4) 0.1032(3) 0.2509(3) 0.1141(16) Uani 1 1 d . . .
O43 O 0.1332(4) 0.2042(3) 0.3403(3) 0.1088(14) Uani 1 1 d . . .
N5 N 0.1851(4) 0.1582(3) 0.0565(2) 0.0604(9) Uani 1 1 d . . .
O51 O 0.1807(3) 0.07537(18) 0.07997(17) 0.0588(7) Uani 1 1 d . . .
O52 O 0.2828(4) 0.2044(2) 0.0842(3) 0.0850(10) Uani 1 1 d . . .
O53 O 0.0997(4) 0.1867(2) 0.0083(2) 0.0818(10) Uani 1 1 d . . .
C1 C 0.2103(4) -0.1181(3) 0.1607(3) 0.0544(10) Uani 1 1 d . . .
H1 H 0.1354 -0.0878 0.1371 0.065 Uiso 1 1 calc R . .
C2 C 0.2028(4) -0.2105(3) 0.1685(3) 0.0596(11) Uani 1 1 d . . .
H2 H 0.1237 -0.2421 0.1520 0.071 Uiso 1 1 calc R . .
C3 C 0.3147(6) -0.2549(3) 0.2011(3) 0.0579(11) Uani 1 1 d . . .
H3 H 0.3122 -0.3177 0.2072 0.069 Uiso 1 1 calc R . .
C4 C 0.4313(5) -0.2073(2) 0.2249(3) 0.0527(11) Uani 1 1 d . . .
H4 H 0.5088 -0.2376 0.2456 0.063 Uiso 1 1 calc R . .
C5 C 0.4321(4) -0.1131(2) 0.2178(2) 0.0403(9) Uani 1 1 d . . .
C6 C 0.6142(4) 0.0012(2) 0.1914(2) 0.0372(8) Uani 1 1 d . . .
C7 C 0.7575(4) -0.0029(3) 0.1785(3) 0.0495(10) Uani 1 1 d . . .
H7 H 0.8108 -0.0465 0.2052 0.059 Uiso 1 1 calc R . .
C8 C 0.8202(5) 0.0579(3) 0.1261(2) 0.0550(10) Uani 1 1 d . . .
H8 H 0.9161 0.0554 0.1174 0.066 Uiso 1 1 calc R . .
C9 C 0.7404(5) 0.1228(3) 0.0865(3) 0.0529(11) Uani 1 1 d . . .
H9 H 0.7811 0.1650 0.0516 0.064 Uiso 1 1 calc R . .
C10 C 0.5991(4) 0.1228(3) 0.1006(3) 0.0462(10) Uani 1 1 d . . .
H10 H 0.5440 0.1646 0.0728 0.055 Uiso 1 1 calc R . .
C11 C 0.6270(4) -0.1038(3) 0.3125(3) 0.0497(10) Uani 1 1 d . . .
H11A H 0.6875 -0.1494 0.2885 0.060 Uiso 1 1 calc R . .
H11B H 0.5623 -0.1348 0.3485 0.060 Uiso 1 1 calc R . .
C12 C 0.7162(4) -0.0396(3) 0.3636(2) 0.0456(10) Uani 1 1 d . . .
C13 C 0.6541(4) 0.0320(2) 0.4068(2) 0.0462(9) Uani 1 1 d . . .
C14 C 0.5090(5) 0.0514(3) 0.4039(3) 0.0585(11) Uani 1 1 d . . .
H14 H 0.4504 0.0158 0.3719 0.070 Uiso 1 1 calc R . .
C15 C 0.4545(6) 0.1224(3) 0.4479(3) 0.0737(15) Uani 1 1 d . . .
H15 H 0.3594 0.1347 0.4446 0.088 Uiso 1 1 calc R . .
C16 C 0.5404(8) 0.1770(3) 0.4981(3) 0.0830(17) Uani 1 1 d . . .
H16 H 0.5013 0.2245 0.5276 0.100 Uiso 1 1 calc R . .
C17 C 0.6758(8) 0.1609(3) 0.5033(3) 0.0765(14) Uani 1 1 d . . .
H17 H 0.7305 0.1977 0.5365 0.092 Uiso 1 1 calc R . .
C18 C 0.7404(5) 0.0882(3) 0.4590(3) 0.0576(12) Uani 1 1 d . . .
C19 C 0.8839(5) 0.0712(4) 0.4639(3) 0.0659(13) Uani 1 1 d . . .
H19 H 0.9400 0.1097 0.4948 0.079 Uiso 1 1 calc R . .
C20 C 0.9439(5) -0.0010(4) 0.4240(3) 0.0615(12) Uani 1 1 d . . .
C21 C 1.0905(5) -0.0184(5) 0.4322(3) 0.0871(17) Uani 1 1 d . . .
H21 H 1.1457 0.0213 0.4623 0.105 Uiso 1 1 calc R . .
C22 C 1.1488(7) -0.0908(6) 0.3971(4) 0.107(2) Uani 1 1 d . . .
H22 H 1.2441 -0.1009 0.4029 0.129 Uiso 1 1 calc R . .
C23 C 1.0687(6) -0.1512(5) 0.3521(4) 0.095(2) Uani 1 1 d . . .
H23 H 1.1106 -0.2029 0.3306 0.114 Uiso 1 1 calc R . .
C24 C 0.9301(5) -0.1368(3) 0.3387(3) 0.0690(13) Uani 1 1 d . . .
H24 H 0.8800 -0.1774 0.3066 0.083 Uiso 1 1 calc R . .
C25 C 0.8600(4) -0.0593(3) 0.3737(2) 0.0528(10) 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
Zn1 O41 1.965(3) . ?
Zn1 O51 2.031(3) . ?
Zn1 N1 2.037(3) . ?
Zn1 N3 2.038(3) . ?
Zn1 O52 2.484(4) . ?
N1 C5 1.349(4) . ?
N1 C1 1.354(5) . ?
N2 C5 1.417(5) . ?
N2 C6 1.422(5) . ?
N2 C11 1.493(5) . ?
N3 C6 1.351(4) . ?
N3 C10 1.354(5) . ?
N4 O42 1.205(5) . ?
N4 O43 1.215(5) . ?
N4 O41 1.272(5) . ?
N5 O53 1.211(5) . ?
N5 O52 1.244(5) . ?
N5 O51 1.280(4) . ?
C1 C2 1.369(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.365(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C6 C7 1.390(5) . ?
C7 C8 1.378(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.386(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.524(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.402(5) . ?
C12 C25 1.417(6) . ?
C13 C14 1.420(6) . ?
C13 C18 1.450(6) . ?
C14 C15 1.372(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.414(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.321(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.434(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(6) . ?
C19 C20 1.375(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.433(6) . ?
C20 C25 1.435(6) . ?
C21 C22 1.334(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.444(6) . ?
C24 H24 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
O41 Zn1 O51 116.71(12) . . ?
O41 Zn1 N1 118.75(13) . . ?
O51 Zn1 N1 97.31(11) . . ?
O41 Zn1 N3 105.79(12) . . ?
O51 Zn1 N3 125.25(11) . . ?
N1 Zn1 N3 90.52(12) . . ?
O41 Zn1 O52 87.39(14) . . ?
O51 Zn1 O52 55.47(11) . . ?
N1 Zn1 O52 150.14(13) . . ?
N3 Zn1 O52 96.11(12) . . ?
C5 N1 C1 118.4(3) . . ?
C5 N1 Zn1 120.9(2) . . ?
C1 N1 Zn1 120.7(2) . . ?
C5 N2 C6 120.4(3) . . ?
C5 N2 C11 113.3(3) . . ?
C6 N2 C11 119.4(3) . . ?
C6 N3 C10 119.1(3) . . ?
C6 N3 Zn1 120.1(2) . . ?
C10 N3 Zn1 120.7(3) . . ?
O42 N4 O43 123.7(5) . . ?
O42 N4 O41 116.9(4) . . ?
O43 N4 O41 119.4(4) . . ?
N4 O41 Zn1 112.9(3) . . ?
O53 N5 O52 123.8(4) . . ?
O53 N5 O51 120.2(4) . . ?
O52 N5 O51 115.9(4) . . ?
N5 O51 Zn1 104.2(3) . . ?
N5 O52 Zn1 83.6(2) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.2(4) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 120.2(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.3(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 N2 117.3(3) . . ?
C4 C5 N2 122.0(4) . . ?
N3 C6 C7 120.3(4) . . ?
N3 C6 N2 118.1(3) . . ?
C7 C6 N2 121.5(4) . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 117.7(4) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
N3 C10 C9 123.0(4) . . ?
N3 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
N2 C11 C12 115.2(3) . . ?
N2 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C13 C12 C25 120.5(4) . . ?
C13 C12 C11 120.4(4) . . ?
C25 C12 C11 118.8(4) . . ?
C12 C13 C14 123.4(4) . . ?
C12 C13 C18 119.1(4) . . ?
C14 C13 C18 117.5(4) . . ?
C15 C14 C13 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 121.1(5) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.4(5) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 122.0(5) . . ?
C19 C18 C13 119.4(4) . . ?
C17 C18 C13 118.6(5) . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 C25 120.1(4) . . ?
C21 C20 C25 119.7(5) . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.7(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C23 C24 C25 120.8(5) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C12 C25 C20 119.3(4) . . ?
C12 C25 C24 124.6(4) . . ?
C20 C25 C24 116.1(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
O41 Zn1 N1 C5 -77.9(3) . . . . ?
O51 Zn1 N1 C5 156.1(3) . . . . ?
N3 Zn1 N1 C5 30.4(3) . . . . ?
O52 Zn1 N1 C5 133.7(3) . . . . ?
O41 Zn1 N1 C1 104.9(3) . . . . ?
O51 Zn1 N1 C1 -21.0(3) . . . . ?
N3 Zn1 N1 C1 -146.7(3) . . . . ?
O52 Zn1 N1 C1 -43.4(4) . . . . ?
O41 Zn1 N3 C6 88.8(3) . . . . ?
O51 Zn1 N3 C6 -130.7(2) . . . . ?
N1 Zn1 N3 C6 -31.3(3) . . . . ?
O52 Zn1 N3 C6 177.8(3) . . . . ?
O41 Zn1 N3 C10 -94.3(3) . . . . ?
O51 Zn1 N3 C10 46.2(3) . . . . ?
N1 Zn1 N3 C10 145.6(3) . . . . ?
O52 Zn1 N3 C10 -5.3(3) . . . . ?
O42 N4 O41 Zn1 6.2(5) . . . . ?
O43 N4 O41 Zn1 -173.4(3) . . . . ?
O51 Zn1 O41 N4 38.9(3) . . . . ?
N1 Zn1 O41 N4 -77.1(3) . . . . ?
N3 Zn1 O41 N4 -176.7(3) . . . . ?
O52 Zn1 O41 N4 87.7(3) . . . . ?
O53 N5 O51 Zn1 -172.2(3) . . . . ?
O52 N5 O51 Zn1 9.7(4) . . . . ?
O41 Zn1 O51 N5 60.6(3) . . . . ?
N1 Zn1 O51 N5 -172.0(2) . . . . ?
N3 Zn1 O51 N5 -76.1(3) . . . . ?
O52 Zn1 O51 N5 -5.3(2) . . . . ?
O53 N5 O52 Zn1 174.3(4) . . . . ?
O51 N5 O52 Zn1 -7.7(3) . . . . ?
O41 Zn1 O52 N5 -120.0(3) . . . . ?
O51 Zn1 O52 N5 5.3(2) . . . . ?
N1 Zn1 O52 N5 32.6(4) . . . . ?
N3 Zn1 O52 N5 134.4(3) . . . . ?
C5 N1 C1 C2 1.9(7) . . . . ?
Zn1 N1 C1 C2 179.1(4) . . . . ?
N1 C1 C2 C3 -1.8(7) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 2.0(7) . . . . ?
C1 N1 C5 C4 0.0(6) . . . . ?
Zn1 N1 C5 C4 -177.2(3) . . . . ?
C1 N1 C5 N2 -178.4(3) . . . . ?
Zn1 N1 C5 N2 4.4(4) . . . . ?
C3 C4 C5 N1 -1.9(6) . . . . ?
C3 C4 C5 N2 176.4(4) . . . . ?
C6 N2 C5 N1 -57.0(5) . . . . ?
C11 N2 C5 N1 152.5(3) . . . . ?
C6 N2 C5 C4 124.6(4) . . . . ?
C11 N2 C5 C4 -25.9(5) . . . . ?
C10 N3 C6 C7 1.7(5) . . . . ?
Zn1 N3 C6 C7 178.6(3) . . . . ?
C10 N3 C6 N2 -179.2(3) . . . . ?
Zn1 N3 C6 N2 -2.3(4) . . . . ?
C5 N2 C6 N3 55.9(4) . . . . ?
C11 N2 C6 N3 -155.3(3) . . . . ?
C5 N2 C6 C7 -125.0(4) . . . . ?
C11 N2 C6 C7 23.8(5) . . . . ?
N3 C6 C7 C8 -0.4(6) . . . . ?
N2 C6 C7 C8 -179.4(3) . . . . ?
C6 C7 C8 C9 0.0(6) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C6 N3 C10 C9 -2.7(6) . . . . ?
Zn1 N3 C10 C9 -179.7(3) . . . . ?
C8 C9 C10 N3 2.3(6) . . . . ?
C5 N2 C11 C12 -160.1(3) . . . . ?
C6 N2 C11 C12 49.0(5) . . . . ?
N2 C11 C12 C13 59.7(5) . . . . ?
N2 C11 C12 C25 -126.9(4) . . . . ?
C25 C12 C13 C14 -175.6(4) . . . . ?
C11 C12 C13 C14 -2.2(6) . . . . ?
C25 C12 C13 C18 2.7(5) . . . . ?
C11 C12 C13 C18 176.1(3) . . . . ?
C12 C13 C14 C15 179.7(4) . . . . ?
C18 C13 C14 C15 1.4(6) . . . . ?
C13 C14 C15 C16 -1.0(7) . . . . ?
C14 C15 C16 C17 0.4(8) . . . . ?
C15 C16 C17 C18 -0.2(8) . . . . ?
C16 C17 C18 C19 179.6(5) . . . . ?
C16 C17 C18 C13 0.6(7) . . . . ?
C12 C13 C18 C19 1.4(6) . . . . ?
C14 C13 C18 C19 179.8(4) . . . . ?
C12 C13 C18 C17 -179.6(4) . . . . ?
C14 C13 C18 C17 -1.2(5) . . . . ?
C17 C18 C19 C20 177.2(4) . . . . ?
C13 C18 C19 C20 -3.9(6) . . . . ?
C18 C19 C20 C21 -178.0(4) . . . . ?
C18 C19 C20 C25 2.2(6) . . . . ?
C19 C20 C21 C22 176.6(5) . . . . ?
C25 C20 C21 C22 -3.6(7) . . . . ?
C20 C21 C22 C23 -0.2(8) . . . . ?
C21 C22 C23 C24 3.3(9) . . . . ?
C22 C23 C24 C25 -2.4(8) . . . . ?
C13 C12 C25 C20 -4.5(5) . . . . ?
C11 C12 C25 C20 -177.9(4) . . . . ?
C13 C12 C25 C24 173.3(4) . . . . ?
C11 C12 C25 C24 -0.1(6) . . . . ?
C19 C20 C25 C12 2.0(6) . . . . ?
C21 C20 C25 C12 -177.8(4) . . . . ?
C19 C20 C25 C24 -176.0(4) . . . . ?
C21 C20 C25 C24 4.2(6) . . . . ?
C23 C24 C25 C12 -179.3(4) . . . . ?
C23 C24 C25 C20 -1.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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_ym932sadp21c
_database_code_depnum_ccdc_archive 'CCDC 948387'
_audit_update_record             
;
2013-07-02 deposited with the CCDC.
2015-08-03 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 H23 Cd N5 O7'
_chemical_formula_weight         629.89

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   P2(1)/c

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

_cell_length_a                   15.420(3)
_cell_length_b                   10.430(2)
_cell_length_c                   16.718(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.95(3)
_cell_angle_gamma                90.00
_cell_volume                     2557.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7413
_exptl_absorpt_correction_T_max  0.8390
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13970
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.99
_reflns_number_total             5018
_reflns_number_gt                4153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 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)+(0.0487P)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         5018
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0283
_refine_ls_wR_factor_ref         0.0770
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_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 0.658084(11) 0.348042(15) 0.533276(10) 0.04357(8) Uani 1 1 d . . .
N1 N 0.71373(13) 0.16869(17) 0.60920(12) 0.0410(4) Uani 1 1 d . . .
N2 N 0.73103(11) 0.05834(17) 0.49139(11) 0.0403(4) Uani 1 1 d . . .
N3 N 0.60677(13) 0.1931(2) 0.43009(12) 0.0470(5) Uani 1 1 d . . .
N4 N 0.67815(15) 0.5434(2) 0.42371(13) 0.0524(5) Uani 1 1 d . . .
O41 O 0.74238(12) 0.47547(19) 0.46727(13) 0.0698(5) Uani 1 1 d . . .
O42 O 0.59819(12) 0.50478(17) 0.41648(12) 0.0589(5) Uani 1 1 d . . .
O43 O 0.69156(16) 0.64091(19) 0.38875(14) 0.0755(6) Uani 1 1 d . . .
N5 N 0.68905(15) 0.5536(2) 0.65268(13) 0.0528(5) Uani 1 1 d . . .
O51 O 0.73807(14) 0.45739(17) 0.65882(13) 0.0733(6) Uani 1 1 d . . .
O52 O 0.62041(15) 0.5565(2) 0.58943(14) 0.0862(7) Uani 1 1 d . . .
O53 O 0.70535(19) 0.63614(18) 0.70628(15) 0.0853(7) Uani 1 1 d . . .
O1 O 0.52510(12) 0.30899(18) 0.56651(13) 0.0637(5) Uani 1 1 d D . .
H1O H 0.493(2) 0.372(2) 0.574(2) 0.096 Uiso 1 1 d D . .
C1 C 0.71205(19) 0.1681(2) 0.68916(16) 0.0514(6) Uani 1 1 d . . .
H1 H 0.7034 0.2457 0.7130 0.062 Uiso 1 1 calc R . .
C2 C 0.72227(19) 0.0609(3) 0.73718(17) 0.0613(7) Uani 1 1 d . . .
H2 H 0.7229 0.0654 0.7929 0.074 Uiso 1 1 calc R . .
C3 C 0.73168(18) -0.0551(2) 0.70084(17) 0.0571(6) Uani 1 1 d . . .
H3 H 0.7375 -0.1308 0.7314 0.069 Uiso 1 1 calc R . .
C4 C 0.73233(15) -0.0569(2) 0.61898(16) 0.0468(6) Uani 1 1 d . . .
H4 H 0.7378 -0.1344 0.5934 0.056 Uiso 1 1 calc R . .
C5 C 0.72489(13) 0.0567(2) 0.57447(14) 0.0371(5) Uani 1 1 d . . .
C6 C 0.65743(14) 0.0927(2) 0.42191(14) 0.0385(5) Uani 1 1 d . . .
C7 C 0.63707(17) 0.0257(2) 0.34665(15) 0.0530(6) Uani 1 1 d . . .
H7 H 0.6740 -0.0416 0.3404 0.064 Uiso 1 1 calc R . .
C8 C 0.56181(18) 0.0601(3) 0.28147(16) 0.0607(7) Uani 1 1 d . . .
H8 H 0.5482 0.0165 0.2305 0.073 Uiso 1 1 calc R . .
C9 C 0.50668(19) 0.1579(3) 0.29094(17) 0.0606(7) Uani 1 1 d . . .
H9 H 0.4540 0.1796 0.2481 0.073 Uiso 1 1 calc R . .
C10 C 0.53180(17) 0.2221(3) 0.36531(17) 0.0587(7) Uani 1 1 d . . .
H10 H 0.4954 0.2898 0.3720 0.070 Uiso 1 1 calc R . .
C11 C 0.80247(15) -0.0246(2) 0.47514(15) 0.0463(5) Uani 1 1 d . . .
H11A H 0.8114 0.0010 0.4225 0.056 Uiso 1 1 calc R . .
H11B H 0.7813 -0.1127 0.4692 0.056 Uiso 1 1 calc R . .
C12 C 0.89280(14) -0.0177(2) 0.54423(14) 0.0418(5) Uani 1 1 d . . .
C13 C 0.93162(15) -0.1275(2) 0.58987(15) 0.0433(5) Uani 1 1 d . . .
C14 C 0.89125(18) -0.2528(2) 0.57784(18) 0.0567(6) Uani 1 1 d . . .
H14 H 0.8358 -0.2648 0.5362 0.068 Uiso 1 1 calc R . .
C15 C 0.9318(2) -0.3537(2) 0.6254(2) 0.0656(8) Uani 1 1 d . . .
H15 H 0.9035 -0.4335 0.6161 0.079 Uiso 1 1 calc R . .
C16 C 1.0160(2) -0.3408(3) 0.6888(2) 0.0709(9) Uani 1 1 d . . .
H16 H 1.0429 -0.4115 0.7208 0.085 Uiso 1 1 calc R . .
C17 C 1.0575(2) -0.2256(3) 0.70307(18) 0.0628(7) Uani 1 1 d . . .
H17 H 1.1129 -0.2174 0.7454 0.075 Uiso 1 1 calc R . .
C18 C 1.01812(16) -0.1159(2) 0.65444(16) 0.0482(6) Uani 1 1 d . . .
C19 C 1.06196(17) 0.0007(3) 0.66889(16) 0.0532(6) Uani 1 1 d . . .
H19 H 1.1179 0.0069 0.7107 0.064 Uiso 1 1 calc R . .
C20 C 1.02533(16) 0.1094(2) 0.62296(15) 0.0472(5) Uani 1 1 d . . .
C21 C 1.0722(2) 0.2286(3) 0.6381(2) 0.0667(7) Uani 1 1 d . . .
H21 H 1.1287 0.2337 0.6792 0.080 Uiso 1 1 calc R . .
C22 C 1.0365(2) 0.3334(3) 0.5944(2) 0.0751(9) Uani 1 1 d . . .
H22 H 1.0680 0.4108 0.6056 0.090 Uiso 1 1 calc R . .
C23 C 0.9512(2) 0.3271(3) 0.5312(2) 0.0661(8) Uani 1 1 d . . .
H23 H 0.9269 0.4005 0.5011 0.079 Uiso 1 1 calc R . .
C24 C 0.90440(18) 0.2153(2) 0.51413(17) 0.0534(6) Uani 1 1 d . . .
H24 H 0.8486 0.2130 0.4719 0.064 Uiso 1 1 calc R . .
C25 C 0.93909(15) 0.1012(2) 0.55964(15) 0.0430(5) Uani 1 1 d . . .
C111 C 0.4775(2) 0.1922(3) 0.5602(3) 0.0904(11) Uani 1 1 d . . .
H11C H 0.4312 0.1877 0.5065 0.136 Uiso 1 1 calc R . .
H11D H 0.4496 0.1875 0.6042 0.136 Uiso 1 1 calc R . .
H11E H 0.5192 0.1221 0.5656 0.136 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 N1 2.2749(18) . ?
Cd1 N3 2.318(2) . ?
Cd1 O1 2.3199(19) . ?
Cd1 O41 2.3576(19) . ?
Cd1 O51 2.373(2) . ?
Cd1 O42 2.4953(19) . ?
Cd1 O52 2.506(2) . ?
N1 C5 1.339(3) . ?
N1 C1 1.345(3) . ?
N2 C6 1.397(3) . ?
N2 C5 1.421(3) . ?
N2 C11 1.490(3) . ?
N3 C6 1.338(3) . ?
N3 C10 1.353(3) . ?
N4 O43 1.222(3) . ?
N4 O41 1.253(3) . ?
N4 O42 1.267(3) . ?
N5 O53 1.212(3) . ?
N5 O51 1.241(3) . ?
N5 O52 1.245(3) . ?
O1 C111 1.409(3) . ?
O1 H1O 0.860(2) . ?
C1 C2 1.357(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C6 C7 1.388(3) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.359(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.513(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.404(3) . ?
C12 C25 1.415(3) . ?
C13 C14 1.434(3) . ?
C13 C18 1.439(3) . ?
C14 C15 1.351(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.348(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.426(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.420(4) . ?
C20 C25 1.424(3) . ?
C21 C22 1.336(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.412(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.425(3) . ?
C24 H24 0.9300 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N3 79.94(7) . . ?
N1 Cd1 O1 86.06(7) . . ?
N3 Cd1 O1 86.08(7) . . ?
N1 Cd1 O41 123.86(7) . . ?
N3 Cd1 O41 98.96(8) . . ?
O1 Cd1 O41 150.07(7) . . ?
N1 Cd1 O51 84.14(7) . . ?
N3 Cd1 O51 163.43(7) . . ?
O1 Cd1 O51 97.44(8) . . ?
O41 Cd1 O51 86.09(8) . . ?
N1 Cd1 O42 163.80(7) . . ?
N3 Cd1 O42 85.15(7) . . ?
O1 Cd1 O42 99.27(7) . . ?
O41 Cd1 O42 52.33(6) . . ?
O51 Cd1 O42 110.08(7) . . ?
N1 Cd1 O52 126.54(7) . . ?
N3 Cd1 O52 144.91(7) . . ?
O1 Cd1 O52 74.85(8) . . ?
O41 Cd1 O52 84.90(8) . . ?
O51 Cd1 O52 50.89(7) . . ?
O42 Cd1 O52 69.64(7) . . ?
C5 N1 C1 118.1(2) . . ?
C5 N1 Cd1 123.51(15) . . ?
C1 N1 Cd1 116.03(15) . . ?
C6 N2 C5 122.26(17) . . ?
C6 N2 C11 116.99(18) . . ?
C5 N2 C11 116.55(17) . . ?
C6 N3 C10 118.4(2) . . ?
C6 N3 Cd1 123.06(14) . . ?
C10 N3 Cd1 116.82(16) . . ?
O43 N4 O41 121.9(2) . . ?
O43 N4 O42 121.5(2) . . ?
O41 N4 O42 116.6(2) . . ?
N4 O41 Cd1 98.04(14) . . ?
N4 O42 Cd1 91.10(14) . . ?
O53 N5 O51 122.1(2) . . ?
O53 N5 O52 122.6(2) . . ?
O51 N5 O52 115.3(2) . . ?
N5 O51 Cd1 100.26(15) . . ?
N5 O52 Cd1 93.58(15) . . ?
C111 O1 Cd1 127.77(17) . . ?
C111 O1 H1O 111(2) . . ?
Cd1 O1 H1O 120(2) . . ?
N1 C1 C2 123.9(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 118.0(2) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 N2 118.03(19) . . ?
C4 C5 N2 121.0(2) . . ?
N3 C6 C7 120.7(2) . . ?
N3 C6 N2 117.74(19) . . ?
C7 C6 N2 121.6(2) . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C9 C8 C7 120.4(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 117.5(2) . . ?
C10 C9 H9 121.3 . . ?
C8 C9 H9 121.3 . . ?
N3 C10 C9 123.7(2) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N2 C11 C12 113.05(18) . . ?
N2 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
N2 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C25 120.6(2) . . ?
C13 C12 C11 120.9(2) . . ?
C25 C12 C11 118.4(2) . . ?
C12 C13 C14 124.9(2) . . ?
C12 C13 C18 118.7(2) . . ?
C14 C13 C18 116.3(2) . . ?
C15 C14 C13 121.7(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 C13 119.8(2) . . ?
C17 C18 C13 119.6(2) . . ?
C18 C19 C20 122.1(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 C25 119.3(2) . . ?
C21 C20 C25 119.5(2) . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.7(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 121.2(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C12 C25 C20 119.4(2) . . ?
C12 C25 C24 123.4(2) . . ?
C20 C25 C24 117.2(2) . . ?
O1 C111 H11C 109.5 . . ?
O1 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
O1 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Cd1 N1 C5 19.34(16) . . . . ?
O1 Cd1 N1 C5 106.05(17) . . . . ?
O41 Cd1 N1 C5 -74.76(19) . . . . ?
O51 Cd1 N1 C5 -156.04(18) . . . . ?
O42 Cd1 N1 C5 -3.9(3) . . . . ?
O52 Cd1 N1 C5 173.89(15) . . . . ?
N3 Cd1 N1 C1 -142.97(19) . . . . ?
O1 Cd1 N1 C1 -56.26(18) . . . . ?
O41 Cd1 N1 C1 122.93(18) . . . . ?
O51 Cd1 N1 C1 41.64(18) . . . . ?
O42 Cd1 N1 C1 -166.2(2) . . . . ?
O52 Cd1 N1 C1 11.6(2) . . . . ?
N1 Cd1 N3 C6 -41.01(19) . . . . ?
O1 Cd1 N3 C6 -127.69(19) . . . . ?
O41 Cd1 N3 C6 82.01(19) . . . . ?
O51 Cd1 N3 C6 -24.7(4) . . . . ?
O42 Cd1 N3 C6 132.64(19) . . . . ?
O52 Cd1 N3 C6 175.91(17) . . . . ?
N1 Cd1 N3 C10 154.3(2) . . . . ?
O1 Cd1 N3 C10 67.7(2) . . . . ?
O41 Cd1 N3 C10 -82.64(19) . . . . ?
O51 Cd1 N3 C10 170.6(2) . . . . ?
O42 Cd1 N3 C10 -32.01(19) . . . . ?
O52 Cd1 N3 C10 11.3(3) . . . . ?
O43 N4 O41 Cd1 166.8(2) . . . . ?
O42 N4 O41 Cd1 -14.4(2) . . . . ?
N1 Cd1 O41 N4 168.74(13) . . . . ?
N3 Cd1 O41 N4 84.89(15) . . . . ?
O1 Cd1 O41 N4 -12.9(2) . . . . ?
O51 Cd1 O41 N4 -111.00(15) . . . . ?
O42 Cd1 O41 N4 8.19(13) . . . . ?
O52 Cd1 O41 N4 -59.96(15) . . . . ?
O43 N4 O42 Cd1 -167.8(2) . . . . ?
O41 N4 O42 Cd1 13.4(2) . . . . ?
N1 Cd1 O42 N4 -90.3(3) . . . . ?
N3 Cd1 O42 N4 -113.27(14) . . . . ?
O1 Cd1 O42 N4 161.52(13) . . . . ?
O41 Cd1 O42 N4 -8.01(12) . . . . ?
O51 Cd1 O42 N4 60.02(14) . . . . ?
O52 Cd1 O42 N4 91.58(14) . . . . ?
O53 N5 O51 Cd1 178.8(2) . . . . ?
O52 N5 O51 Cd1 1.5(3) . . . . ?
N1 Cd1 O51 N5 -149.60(16) . . . . ?
N3 Cd1 O51 N5 -165.7(2) . . . . ?
O1 Cd1 O51 N5 -64.37(16) . . . . ?
O41 Cd1 O51 N5 85.76(16) . . . . ?
O42 Cd1 O51 N5 38.38(17) . . . . ?
O52 Cd1 O51 N5 -0.85(15) . . . . ?
O53 N5 O52 Cd1 -178.7(2) . . . . ?
O51 N5 O52 Cd1 -1.4(2) . . . . ?
N1 Cd1 O52 N5 40.8(2) . . . . ?
N3 Cd1 O52 N5 173.39(14) . . . . ?
O1 Cd1 O52 N5 113.98(18) . . . . ?
O41 Cd1 O52 N5 -88.26(17) . . . . ?
O51 Cd1 O52 N5 0.84(15) . . . . ?
O42 Cd1 O52 N5 -139.85(18) . . . . ?
N1 Cd1 O1 C111 -47.9(3) . . . . ?
N3 Cd1 O1 C111 32.2(3) . . . . ?
O41 Cd1 O1 C111 133.4(3) . . . . ?
O51 Cd1 O1 C111 -131.5(3) . . . . ?
O42 Cd1 O1 C111 116.7(3) . . . . ?
O52 Cd1 O1 C111 -177.5(3) . . . . ?
C5 N1 C1 C2 0.9(4) . . . . ?
Cd1 N1 C1 C2 164.3(2) . . . . ?
N1 C1 C2 C3 -2.4(4) . . . . ?
C1 C2 C3 C4 1.4(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C1 N1 C5 C4 1.5(3) . . . . ?
Cd1 N1 C5 C4 -160.46(16) . . . . ?
C1 N1 C5 N2 -177.0(2) . . . . ?
Cd1 N1 C5 N2 21.0(3) . . . . ?
C3 C4 C5 N1 -2.4(3) . . . . ?
C3 C4 C5 N2 176.1(2) . . . . ?
C6 N2 C5 N1 -66.8(3) . . . . ?
C11 N2 C5 N1 136.9(2) . . . . ?
C6 N2 C5 C4 114.6(2) . . . . ?
C11 N2 C5 C4 -41.6(3) . . . . ?
C10 N3 C6 C7 4.5(4) . . . . ?
Cd1 N3 C6 C7 -159.96(18) . . . . ?
C10 N3 C6 N2 -175.7(2) . . . . ?
Cd1 N3 C6 N2 19.9(3) . . . . ?
C5 N2 C6 N3 42.0(3) . . . . ?
C11 N2 C6 N3 -161.8(2) . . . . ?
C5 N2 C6 C7 -138.1(2) . . . . ?
C11 N2 C6 C7 18.1(3) . . . . ?
N3 C6 C7 C8 -2.8(4) . . . . ?
N2 C6 C7 C8 177.3(2) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C10 2.9(4) . . . . ?
C6 N3 C10 C9 -2.5(4) . . . . ?
Cd1 N3 C10 C9 162.9(2) . . . . ?
C8 C9 C10 N3 -1.2(4) . . . . ?
C6 N2 C11 C12 159.1(2) . . . . ?
C5 N2 C11 C12 -43.4(3) . . . . ?
N2 C11 C12 C13 119.5(2) . . . . ?
N2 C11 C12 C25 -62.9(3) . . . . ?
C25 C12 C13 C14 -178.6(2) . . . . ?
C11 C12 C13 C14 -1.1(3) . . . . ?
C25 C12 C13 C18 1.9(3) . . . . ?
C11 C12 C13 C18 179.4(2) . . . . ?
C12 C13 C14 C15 -178.6(2) . . . . ?
C18 C13 C14 C15 0.9(4) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C14 C15 C16 C17 0.2(4) . . . . ?
C15 C16 C17 C18 -0.6(4) . . . . ?
C16 C17 C18 C19 -179.1(3) . . . . ?
C16 C17 C18 C13 1.1(4) . . . . ?
C12 C13 C18 C19 -1.5(3) . . . . ?
C14 C13 C18 C19 178.9(2) . . . . ?
C12 C13 C18 C17 178.3(2) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C17 C18 C19 C20 -179.7(2) . . . . ?
C13 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -179.2(2) . . . . ?
C18 C19 C20 C25 0.9(4) . . . . ?
C19 C20 C21 C22 -179.4(3) . . . . ?
C25 C20 C21 C22 0.4(4) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C13 C12 C25 C20 -0.9(3) . . . . ?
C11 C12 C25 C20 -178.45(19) . . . . ?
C13 C12 C25 C24 178.4(2) . . . . ?
C11 C12 C25 C24 0.9(3) . . . . ?
C19 C20 C25 C12 -0.6(3) . . . . ?
C21 C20 C25 C12 179.6(2) . . . . ?
C19 C20 C25 C24 -179.9(2) . . . . ?
C21 C20 C25 C24 0.2(3) . . . . ?
C23 C24 C25 C12 179.9(2) . . . . ?
C23 C24 C25 C20 -0.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.107
