# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1478067'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 Co N4 O6'
_chemical_formula_sum            'C35 H30 Co N4 O6'
_chemical_formula_weight         661.56

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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                   12.4940(17)
_cell_length_b                   15.187(2)
_cell_length_c                   20.2212(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.581(6)
_cell_angle_gamma                90.00
_cell_volume                     3081.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3167
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.70

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9140
_exptl_absorpt_correction_T_max  0.9414
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15813
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5433
_reflns_number_gt                3975
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc

_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0725P)²+0.3258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5433
_refine_ls_number_parameters     415
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_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 0.18056(3) 0.33569(2) 0.30769(2) 0.03249(14) Uani 1 1 d U . .
O1 O 0.3128(2) 0.22791(14) 0.33654(12) 0.0485(5) Uani 1 1 d . . .
O2 O 0.30662(19) 0.28377(14) 0.43355(12) 0.0454(5) Uani 1 1 d . . .
O3 O 0.6305(2) 0.07407(16) 0.52029(13) 0.0599(6) Uani 1 1 d . . .
O4 O 0.0163(2) 0.24907(14) 0.23927(12) 0.0491(5) Uani 1 1 d U . .
O5 O 0.05834(19) 0.33648(14) 0.17167(12) 0.0454(5) Uani 1 1 d . . .
O6 O -0.3060(2) 0.15683(16) 0.01447(14) 0.0623(7) Uani 1 1 d . . .
N1 N 0.3146(2) 0.43124(14) 0.32359(13) 0.0311(5) Uani 1 1 d . . .
N2 N 0.0638(2) 0.42509(15) 0.32015(14) 0.0370(5) Uani 1 1 d . . .
N3 N 0.6135(3) 0.0870(2) 0.58272(16) 0.0584(8) Uani 1 1 d . . .
N4 N -0.2691(3) 0.1874(2) -0.03502(16) 0.0584(8) Uani 1 1 d . . .
C1 C 0.2902(3) 0.47873(19) 0.26004(16) 0.0364(6) Uani 1 1 d . . .
H1A H 0.2074 0.4731 0.2093 0.044 Uiso 1 1 calc R . .
C2 C 0.3813(3) 0.53515(19) 0.26610(17) 0.0392(7) Uani 1 1 d . . .
H2A H 0.3587 0.5674 0.2203 0.047 Uiso 1 1 calc R . .
C3 C 0.5069(3) 0.54441(17) 0.34003(18) 0.0351(6) Uani 1 1 d . . .
C4 C 0.5297(3) 0.4967(2) 0.40536(18) 0.0453(8) Uani 1 1 d . . .
H4A H 0.6114 0.5017 0.4568 0.054 Uiso 1 1 calc R . .
C5 C 0.4339(3) 0.4419(2) 0.39569(17) 0.0423(7) Uani 1 1 d . . .
H5A H 0.4528 0.4110 0.4412 0.051 Uiso 1 1 calc R . .
C6 C 0.0995(3) 0.4478(2) 0.39464(18) 0.0453(7) Uani 1 1 d . . .
H6A H 0.1780 0.4246 0.4406 0.054 Uiso 1 1 calc R . .
C7 C 0.0266(3) 0.5035(2) 0.40695(18) 0.0471(8) Uani 1 1 d . . .
H7A H 0.0565 0.5169 0.4603 0.057 Uiso 1 1 calc R . .
C8 C -0.0908(3) 0.53988(19) 0.34089(18) 0.0382(7) Uani 1 1 d . . .
C9 C -0.1272(3) 0.5168(2) 0.26373(19) 0.0543(9) Uani 1 1 d . . .
H9A H -0.2050 0.5395 0.2168 0.065 Uiso 1 1 calc R . .
C10 C -0.0488(3) 0.4605(2) 0.25614(19) 0.0526(8) Uani 1 1 d . . .
H10A H -0.0759 0.4465 0.2035 0.063 Uiso 1 1 calc R . .
C11 C -0.1787(3) 0.5965(2) 0.35097(19) 0.0437(7) Uani 1 1 d . . .
H11A H -0.2189 0.6421 0.3091 0.052 Uiso 1 1 calc R . .
H11B H -0.1250 0.6251 0.4044 0.052 Uiso 1 1 calc R . .
C12 C -0.2890(3) 0.54264(19) 0.34381(19) 0.0394(7) Uani 1 1 d . . .
H12A H -0.3387 0.5112 0.2918 0.047 Uiso 1 1 calc R . .
H12B H -0.2482 0.4992 0.3876 0.047 Uiso 1 1 calc R . .
C13 C -0.3852(3) 0.59844(19) 0.3487(2) 0.0434(7) Uani 1 1 d . . .
H13A H -0.3362 0.6290 0.4011 0.052 Uiso 1 1 calc R . .
H13B H -0.4253 0.6425 0.3054 0.052 Uiso 1 1 calc R . .
C14 C 0.3537(3) 0.22842(19) 0.41078(17) 0.0362(6) Uani 1 1 d . . .
C15 C 0.4590(3) 0.16542(18) 0.46850(16) 0.0363(6) Uani 1 1 d . . .
C16 C 0.5360(3) 0.1210(2) 0.45336(18) 0.0453(7) Uani 1 1 d . . .
C17 C 0.5126(3) 0.1411(2) 0.55205(17) 0.0405(7) Uani 1 1 d . . .
C18 C 0.4696(3) 0.16147(19) 0.60419(18) 0.0424(7) Uani 1 1 d . . .
C19 C 0.5650(4) 0.1695(2) 0.68940(19) 0.0537(8) Uani 1 1 d . . .
H19A H 0.6553 0.1672 0.7124 0.064 Uiso 1 1 calc R . .
C20 C 0.5244(5) 0.1810(2) 0.7398(2) 0.0650(11) Uani 1 1 d . . .
H20A H 0.5880 0.1860 0.7965 0.078 Uiso 1 1 calc R . .
C21 C 0.3930(5) 0.1850(2) 0.7071(2) 0.0655(11) Uani 1 1 d . . .
H21A H 0.3670 0.1932 0.7413 0.079 Uiso 1 1 calc R . .
C22 C 0.2981(4) 0.1769(2) 0.6234(2) 0.0625(10) Uani 1 1 d . . .
H22A H 0.2081 0.1789 0.6012 0.075 Uiso 1 1 calc R . .
C23 C 0.3360(3) 0.1657(2) 0.5720(2) 0.0515(8) Uani 1 1 d . . .
H23A H 0.2712 0.1610 0.5155 0.062 Uiso 1 1 calc R . .
C24 C 0.5396(3) 0.1120(3) 0.3817(2) 0.0595(9) Uani 1 1 d . . .
H24A H 0.6116 0.0737 0.3959 0.089 Uiso 1 1 calc R . .
H24B H 0.5526 0.1688 0.3668 0.089 Uiso 1 1 calc R . .
H24C H 0.4569 0.0875 0.3360 0.089 Uiso 1 1 calc R . .
C25 C -0.0102(3) 0.27708(19) 0.17216(17) 0.0374(7) Uani 1 1 d . . .
C26 C -0.1257(3) 0.23763(17) 0.09512(16) 0.0332(6) Uani 1 1 d . . .
C27 C -0.2181(3) 0.1872(2) 0.09155(18) 0.0439(7) Uani 1 1 d . . .
C28 C -0.1634(3) 0.23598(19) 0.01297(16) 0.0383(7) Uani 1 1 d . . .
C29 C -0.1061(3) 0.2770(2) -0.02601(16) 0.0418(7) Uani 1 1 d . . .
C30 C -0.0902(4) 0.2272(3) -0.0770(2) 0.0623(10) Uani 1 1 d . . .
H30A H -0.1094 0.1673 -0.0831 0.075 Uiso 1 1 calc R . .
C31 C -0.0465(4) 0.2651(3) -0.1189(2) 0.0764(12) Uani 1 1 d . . .
H31A H -0.0346 0.2306 -0.1520 0.092 Uiso 1 1 calc R . .
C32 C -0.0208(4) 0.3526(3) -0.1119(2) 0.0719(12) Uani 1 1 d . . .
H32A H 0.0089 0.3782 -0.1401 0.086 Uiso 1 1 calc R . .
C33 C -0.0386(4) 0.4031(3) -0.0633(2) 0.0830(13) Uani 1 1 d . . .
H33A H -0.0230 0.4634 -0.0598 0.100 Uiso 1 1 calc R . .
C34 C -0.0799(4) 0.3656(3) -0.0189(2) 0.0636(10) Uani 1 1 d . . .
H34A H -0.0894 0.4002 0.0152 0.076 Uiso 1 1 calc R . .
C35 C -0.2440(4) 0.1586(3) 0.1509(2) 0.0653(10) Uani 1 1 d . . .
H35A H -0.3216 0.1216 0.1233 0.098 Uiso 1 1 calc R . .
H35B H -0.2586 0.2093 0.1729 0.098 Uiso 1 1 calc R . .
H35C H -0.1685 0.1263 0.1949 0.098 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) 
 t
 reatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag

Co1 N1 2.091(2) . ?
Co1 O4 2.115(2) . ?
Co1 N2 2.115(2) . ?
Co1 O1 2.145(2) . ?
Co1 O2 2.1914(19) . ?
Co1 O5 2.212(2) . ?
Co1 C25 2.490(3) . ?
Co1 C14 2.511(3) . ?
O1 C14 1.265(3) . ?
O2 C14 1.260(3) . ?
O3 C16 1.352(4) . ?
O3 N3 1.413(3) . ?
O4 C25 1.264(3) . ?
O5 C25 1.248(3) . ?
O6 C27 1.345(4) . ?
O6 N4 1.407(4) . ?
N1 C5 1.335(3) . ?
N1 C1 1.341(3) . ?
N2 C10 1.332(4) . ?
N2 C6 1.337(4) . ?
N3 C17 1.311(4) . ?
N4 C28 1.305(4) . ?
C1 C2 1.370(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.380(4) . ?
C3 C13 1.497(4) 1_655 ?
C4 C5 1.372(4) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.370(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.380(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C11 1.501(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.533(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.522(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C3 1.497(4) 1_455 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.476(4) . ?
C15 C16 1.350(4) . ?
C15 C17 1.446(4) . ?
C16 C24 1.483(4) . ?
C17 C18 1.473(4) . ?
C18 C23 1.387(4) . ?
C18 C19 1.399(4) . ?
C19 C20 1.395(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.357(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.377(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.384(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.480(4) . ?
C26 C27 1.351(4) . ?
C26 C28 1.432(4) . ?
C27 C35 1.481(5) . ?
C28 C29 1.481(4) . ?
C29 C34 1.371(5) . ?
C29 C30 1.385(4) . ?
C30 C31 1.379(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.354(6) . ?
C31 H31A 0.9300 . ?
C32 C33 1.365(6) . ?
C32 H32A 0.9300 . ?
C33 C34 1.397(5) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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 Co1 O4 155.30(8) . . ?
N1 Co1 N2 94.72(9) . . ?
O4 Co1 N2 90.44(9) . . ?
N1 Co1 O1 94.09(8) . . ?
O4 Co1 O1 89.62(9) . . ?
N2 Co1 O1 158.70(9) . . ?
N1 Co1 O2 96.64(8) . . ?
O4 Co1 O2 106.35(8) . . ?
N2 Co1 O2 99.32(8) . . ?
O1 Co1 O2 60.37(7) . . ?
N1 Co1 O5 94.80(8) . . ?
O4 Co1 O5 60.55(7) . . ?
N2 Co1 O5 97.51(8) . . ?
O1 Co1 O5 101.04(8) . . ?
O2 Co1 O5 158.76(8) . . ?
N1 Co1 C25 124.83(9) . . ?
O4 Co1 C25 30.50(8) . . ?
N2 Co1 C25 94.87(9) . . ?
O1 Co1 C25 95.94(9) . . ?
O2 Co1 C25 134.73(9) . . ?
O5 Co1 C25 30.05(8) . . ?
N1 Co1 C14 96.19(8) . . ?
O4 Co1 C14 99.19(9) . . ?
N2 Co1 C14 129.18(9) . . ?
O1 Co1 C14 30.25(8) . . ?
O2 Co1 C14 30.12(8) . . ?
O5 Co1 C14 130.60(9) . . ?
C25 Co1 C14 117.90(9) . . ?
C14 O1 Co1 91.09(18) . . ?
C14 O2 Co1 89.12(16) . . ?
C16 O3 N3 108.3(2) . . ?
C25 O4 Co1 91.36(17) . . ?
C25 O5 Co1 87.40(16) . . ?
C27 O6 N4 108.9(2) . . ?
C5 N1 C1 116.7(2) . . ?
C5 N1 Co1 121.51(19) . . ?
C1 N1 Co1 121.49(17) . . ?
C10 N2 C6 116.1(3) . . ?
C10 N2 Co1 123.2(2) . . ?
C6 N2 Co1 120.64(19) . . ?
C17 N3 O3 106.2(2) . . ?
C28 N4 O6 105.8(2) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C4 C3 C2 115.8(2) . . ?
C4 C3 C13 121.3(3) . 1_655 ?
C2 C3 C13 122.9(3) . 1_655 ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 123.6(3) . . ?
N2 C6 H6A 118.2 . . ?
C7 C6 H6A 118.2 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 115.8(3) . . ?
C7 C8 C11 122.6(3) . . ?
C9 C8 C11 121.5(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
N2 C10 C9 123.5(3) . . ?
N2 C10 H10A 118.2 . . ?
C9 C10 H10A 118.2 . . ?
C8 C11 C12 111.7(2) . . ?
C8 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C8 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C13 C12 C11 113.4(2) . . ?
C13 C12 H12A 108.9 . . ?
C11 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C3 C13 C12 112.2(2) 1_455 . ?
C3 C13 H13A 109.2 1_455 . ?
C12 C13 H13A 109.2 . . ?
C3 C13 H13B 109.2 1_455 . ?
C12 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
O2 C14 O1 119.4(3) . . ?
O2 C14 C15 122.3(3) . . ?
O1 C14 C15 118.3(3) . . ?
O2 C14 Co1 60.77(14) . . ?
O1 C14 Co1 58.66(14) . . ?
C15 C14 Co1 176.4(2) . . ?
C16 C15 C17 104.0(2) . . ?
C16 C15 C14 124.4(3) . . ?
C17 C15 C14 131.5(3) . . ?
C15 C16 O3 110.6(3) . . ?
C15 C16 C24 135.1(3) . . ?
O3 C16 C24 114.3(3) . . ?
N3 C17 C15 110.9(3) . . ?
N3 C17 C18 116.8(3) . . ?
C15 C17 C18 132.1(3) . . ?
C23 C18 C19 118.5(3) . . ?
C23 C18 C17 121.7(3) . . ?
C19 C18 C17 119.6(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22A 119.8 . . ?
C23 C22 H22A 119.8 . . ?
C22 C23 C18 120.6(3) . . ?
C22 C23 H23A 119.7 . . ?
C18 C23 H23A 119.7 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 O4 120.7(3) . . ?
O5 C25 C26 121.9(3) . . ?
O4 C25 C26 117.5(3) . . ?
O5 C25 Co1 62.55(14) . . ?
O4 C25 Co1 58.14(14) . . ?
C26 C25 Co1 175.6(2) . . ?
C27 C26 C28 104.4(2) . . ?
C27 C26 C25 123.5(3) . . ?
C28 C26 C25 131.9(3) . . ?
O6 C27 C26 109.7(3) . . ?
O6 C27 C35 114.6(3) . . ?
C26 C27 C35 135.6(3) . . ?
N4 C28 C26 111.1(3) . . ?
N4 C28 C29 116.0(3) . . ?
C26 C28 C29 132.9(2) . . ?
C34 C29 C30 118.8(3) . . ?
C34 C29 C28 121.2(3) . . ?
C30 C29 C28 119.7(3) . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30A 119.5 . . ?
C29 C30 H30A 119.5 . . ?
C32 C31 C30 120.1(4) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C31 C32 C33 119.7(4) . . ?
C31 C32 H32A 120.1 . . ?
C33 C32 H32A 120.1 . . ?
C32 C33 C34 121.0(4) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C29 C34 C33 119.3(4) . . ?
C29 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.057
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1478068'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H30 N4 O6 Zn'
_chemical_formula_sum            'C35 H30 N4 O6 Zn'
_chemical_formula_weight         668.00

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_space_group_name_Hall           '-P 2ybc'

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                   12.2829(7)
_cell_length_b                   14.9256(8)
_cell_length_c                   20.7045(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.874(2)
_cell_angle_gamma                90.00
_cell_volume                     3075.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3262
_cell_measurement_theta_min      2.777
_cell_measurement_theta_max      23.321

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16101
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5410
_reflns_number_gt                4039
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0595P)²+3.2843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5410
_refine_ls_number_parameters     415
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.065
_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 0.44161(4) 0.33919(3) 0.30840(2) 0.03655(15) Uani 1 1 d . . .
O1 O 0.4090(5) 0.2338(2) 0.3537(2) 0.0894(12) Uani 1 1 d U . .
O2 O 0.5924(4) 0.2900(3) 0.4600(3) 0.1024(15) Uani 1 1 d U . .
O3 O 0.3947(3) 0.0729(2) 0.51441(18) 0.0612(8) Uani 1 1 d . . .
O4 O 0.2410(4) 0.3609(3) 0.1426(2) 0.1008(14) Uani 1 1 d U . .
O5 O 0.4145(4) 0.2768(2) 0.21675(19) 0.0698(9) Uani 1 1 d . . .
O6 O 0.3144(3) 0.1542(2) 0.01023(18) 0.0599(8) Uani 1 1 d . . .
N1 N 0.3356(3) 0.43490(19) 0.32081(17) 0.0362(7) Uani 1 1 d . . .
N2 N 0.5930(3) 0.4245(2) 0.32799(18) 0.0405(7) Uani 1 1 d . . .
N3 N 0.5309(4) 0.0808(2) 0.5789(2) 0.0596(10) Uani 1 1 d . . .
N4 N 0.1813(4) 0.1839(2) -0.0400(2) 0.0592(10) Uani 1 1 d . . .
C1 C 0.7013(4) 0.4466(3) 0.4007(2) 0.0457(9) Uani 1 1 d . . .
H1A H 0.7137 0.4200 0.4452 0.055 Uiso 1 1 calc R . .
C2 C 0.7960(4) 0.5083(3) 0.4116(2) 0.0453(9) Uani 1 1 d . . .
H2A H 0.8694 0.5228 0.4629 0.054 Uiso 1 1 calc R . .
C3 C 0.7814(4) 0.5483(2) 0.3462(2) 0.0426(9) Uani 1 1 d . . .
C4 C 0.6665(4) 0.5255(3) 0.2708(3) 0.0550(11) Uani 1 1 d . . .
H4A H 0.6509 0.5520 0.2254 0.066 Uiso 1 1 calc R . .
C5 C 0.5775(4) 0.4644(3) 0.2640(3) 0.0510(10) Uani 1 1 d . . .
H5A H 0.5029 0.4493 0.2133 0.061 Uiso 1 1 calc R . .
C6 C 0.2422(4) 0.4879(2) 0.2617(2) 0.0428(9) Uani 1 1 d . . .
H6A H 0.2284 0.4843 0.2126 0.051 Uiso 1 1 calc R . .
C7 C 0.1654(4) 0.5477(3) 0.2699(2) 0.0436(9) Uani 1 1 d . . .
H7A H 0.1020 0.5832 0.2270 0.052 Uiso 1 1 calc R . .
C8 C 0.1828(4) 0.5548(2) 0.3426(2) 0.0375(8) Uani 1 1 d . . .
C9 C 0.2842(4) 0.5023(3) 0.4052(2) 0.0471(10) Uani 1 1 d . . .
H9A H 0.3029 0.5069 0.4556 0.057 Uiso 1 1 calc R . .
C10 C 0.3565(4) 0.4436(3) 0.3926(2) 0.0477(10) Uani 1 1 d . . .
H10A H 0.4224 0.4086 0.4349 0.057 Uiso 1 1 calc R . .
C11 C 0.0929(4) 0.6128(2) 0.3527(3) 0.0442(9) Uani 1 1 d . . .
H11A H 0.0505 0.6584 0.3115 0.053 Uiso 1 1 calc R . .
H11B H 0.1458 0.6425 0.4041 0.053 Uiso 1 1 calc R . .
C12 C -0.0150(4) 0.5536(2) 0.3469(3) 0.0424(9) Uani 1 1 d . . .
H12A H 0.0284 0.5087 0.3887 0.051 Uiso 1 1 calc R . .
H12B H -0.0654 0.5228 0.2960 0.051 Uiso 1 1 calc R . .
C13 C 0.8865(4) 0.6090(3) 0.3550(3) 0.0472(10) Uani 1 1 d . . .
H13A H 0.9356 0.6381 0.4067 0.057 Uiso 1 1 calc R . .
H13B H 0.8442 0.6551 0.3143 0.057 Uiso 1 1 calc R . .
C14 C 0.5022(6) 0.2349(3) 0.4275(3) 0.0662(14) Uani 1 1 d . . .
C15 C 0.4867(5) 0.1653(3) 0.4748(3) 0.0493(10) Uani 1 1 d . . .
C16 C 0.3725(5) 0.1240(3) 0.4533(3) 0.0562(11) Uani 1 1 d . . .
C17 C 0.5854(5) 0.1352(3) 0.5544(3) 0.0504(10) Uani 1 1 d . . .
C18 C 0.7306(5) 0.1503(3) 0.6077(3) 0.0570(11) Uani 1 1 d . . .
C19 C 0.7946(6) 0.1614(3) 0.6914(3) 0.0734(14) Uani 1 1 d U . .
H19A H 0.7443 0.1630 0.7117 0.088 Uiso 1 1 calc R . .
C20 C 0.9362(6) 0.1699(3) 0.7424(4) 0.0899(18) Uani 1 1 d U . .
H20A H 0.9793 0.1771 0.7969 0.108 Uiso 1 1 calc R . .
C21 C 1.0103(6) 0.1677(3) 0.7128(5) 0.092(2) Uani 1 1 d U . .
H21A H 1.1032 0.1741 0.7470 0.111 Uiso 1 1 calc R . .
C22 C 0.9473(6) 0.1558(3) 0.6314(4) 0.0853(17) Uani 1 1 d U . .
H22A H 0.9994 0.1533 0.6122 0.102 Uiso 1 1 calc R . .
C23 C 0.8077(5) 0.1477(3) 0.5778(4) 0.0702(14) Uani 1 1 d U . .
H23A H 0.7669 0.1406 0.5235 0.084 Uiso 1 1 calc R . .
C24 C 0.2311(5) 0.1192(4) 0.3798(3) 0.0779(15) Uani 1 1 d . . .
H24A H 0.2220 0.1566 0.3391 0.117 Uiso 1 1 calc R . .
H24B H 0.1707 0.1396 0.3918 0.117 Uiso 1 1 calc R . .
H24C H 0.2099 0.0584 0.3612 0.117 Uiso 1 1 calc R . .
C25 C 0.3132(5) 0.3002(3) 0.1507(3) 0.0490(10) Uani 1 1 d . . .
C26 C 0.2857(4) 0.2493(2) 0.0814(2) 0.0408(9) Uani 1 1 d . . .
C27 C 0.3748(4) 0.1932(3) 0.0826(2) 0.0461(9) Uani 1 1 d . . .
C28 C 0.1645(4) 0.2409(3) 0.0022(2) 0.0461(9) Uani 1 1 d . . .
C29 C 0.0323(5) 0.2827(3) -0.0370(2) 0.0522(10) Uani 1 1 d . . .
C30 C -0.0834(5) 0.2322(4) -0.0825(3) 0.0754(14) Uani 1 1 d U . .
H30A H -0.0767 0.1706 -0.0863 0.090 Uiso 1 1 calc R . .
C31 C -0.2112(6) 0.2721(4) -0.1233(4) 0.0877(17) Uani 1 1 d U . .
H31A H -0.2887 0.2377 -0.1543 0.105 Uiso 1 1 calc R . .
C32 C -0.2192(6) 0.3645(4) -0.1162(3) 0.0832(16) Uani 1 1 d U . .
H32A H -0.3024 0.3918 -0.1396 0.100 Uiso 1 1 calc R . .
C33 C -0.1037(7) 0.4153(4) -0.0744(3) 0.0908(19) Uani 1 1 d U . .
H33A H -0.1103 0.4773 -0.0735 0.109 Uiso 1 1 calc R . .
C34 C 0.0215(6) 0.3760(3) -0.0339(3) 0.0785(16) Uani 1 1 d U . .
H34A H 0.0985 0.4112 -0.0047 0.094 Uiso 1 1 calc R . .
C35 C 0.5159(5) 0.1666(3) 0.1421(3) 0.0691(13) Uani 1 1 d . . .
H35A H 0.5421 0.1243 0.1186 0.104 Uiso 1 1 calc R . .
H35B H 0.5250 0.1397 0.1871 0.104 Uiso 1 1 calc R . .
H35C H 0.5725 0.2186 0.1592 0.104 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O5 1.959(3) . ?
Zn1 O1 1.990(4) . ?
Zn1 N1 2.048(3) . ?
Zn1 N2 2.088(3) . ?
O1 C14 1.262(6) . ?
O2 C14 1.218(7) . ?
O3 C16 1.361(5) . ?
O3 N3 1.406(5) . ?
O4 C25 1.209(5) . ?
O5 C25 1.243(5) . ?
O6 C27 1.353(5) . ?
O6 N4 1.399(5) . ?
N1 C6 1.340(5) . ?
N1 C10 1.357(5) . ?
N2 C1 1.341(5) . ?
N2 C5 1.360(5) . ?
N3 C17 1.326(5) . ?
N4 C28 1.319(5) . ?
C1 C2 1.393(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.393(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(6) . ?
C3 C13 1.499(5) . ?
C4 C5 1.367(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.379(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.394(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.398(5) . ?
C8 C11 1.511(5) . ?
C9 C10 1.376(5) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.539(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.553(5) 1_455 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.553(5) 1_655 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.514(6) . ?
C15 C16 1.347(6) . ?
C15 C17 1.431(6) . ?
C16 C24 1.497(7) . ?
C17 C18 1.463(6) . ?
C18 C23 1.403(7) . ?
C18 C19 1.433(7) . ?
C19 C20 1.416(8) . ?
C19 H19A 0.9300 . ?
C20 C21 1.365(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.399(8) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.478(5) . ?
C26 C27 1.366(5) . ?
C26 C28 1.435(6) . ?
C27 C35 1.476(6) . ?
C28 C29 1.463(6) . ?
C29 C30 1.381(7) . ?
C29 C34 1.405(6) . ?
C30 C31 1.407(7) . ?
C30 H30A 0.9300 . ?
C31 C32 1.397(8) . ?
C31 H31A 0.9300 . ?
C32 C33 1.377(8) . ?
C32 H32A 0.9300 . ?
C33 C34 1.379(8) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O5 Zn1 O1 96.57(14) . . ?
O5 Zn1 N1 133.90(14) . . ?
O1 Zn1 N1 100.01(14) . . ?
O5 Zn1 N2 95.99(13) . . ?
O1 Zn1 N2 142.49(16) . . ?
N1 Zn1 N2 96.28(12) . . ?
C14 O1 Zn1 105.6(4) . . ?
C16 O3 N3 108.3(3) . . ?
C25 O5 Zn1 115.1(3) . . ?
C27 O6 N4 109.3(3) . . ?
C6 N1 C10 117.0(3) . . ?
C6 N1 Zn1 124.4(2) . . ?
C10 N1 Zn1 118.5(2) . . ?
C1 N2 C5 117.8(3) . . ?
C1 N2 Zn1 123.6(3) . . ?
C5 N2 Zn1 118.5(3) . . ?
C17 N3 O3 106.0(3) . . ?
C28 N4 O6 106.3(3) . . ?
N2 C1 C2 122.0(4) . . ?
N2 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 116.9(4) . . ?
C2 C3 C13 122.0(4) . . ?
C4 C3 C13 121.0(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N2 C5 C4 123.1(4) . . ?
N2 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N1 C6 C7 123.4(4) . . ?
N1 C6 H6A 118.3 . . ?
C7 C6 H6A 118.3 . . ?
C6 C7 C8 119.9(4) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C9 116.6(3) . . ?
C7 C8 C11 122.1(3) . . ?
C9 C8 C11 121.3(3) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N1 C10 C9 122.6(4) . . ?
N1 C10 H10A 118.7 . . ?
C9 C10 H10A 118.7 . . ?
C8 C11 C12 109.0(3) . . ?
C8 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C8 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 C13 112.1(3) . 1_455 ?
C11 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 1_455 . ?
C11 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 1_455 . ?
H12A C12 H12B 107.9 . . ?
C3 C13 C12 109.6(3) . 1_655 ?
C3 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 1_655 . ?
C3 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 1_655 . ?
H13A C13 H13B 108.2 . . ?
O2 C14 O1 124.4(5) . . ?
O2 C14 C15 121.6(5) . . ?
O1 C14 C15 113.9(5) . . ?
C16 C15 C17 104.5(4) . . ?
C16 C15 C14 127.0(4) . . ?
C17 C15 C14 128.2(4) . . ?
C15 C16 O3 110.3(4) . . ?
C15 C16 C24 136.1(4) . . ?
O3 C16 C24 113.5(4) . . ?
N3 C17 C15 110.9(4) . . ?
N3 C17 C18 118.1(4) . . ?
C15 C17 C18 130.9(4) . . ?
C23 C18 C19 120.2(5) . . ?
C23 C18 C17 120.2(5) . . ?
C19 C18 C17 119.4(4) . . ?
C20 C19 C18 118.5(6) . . ?
C20 C19 H19A 120.8 . . ?
C18 C19 H19A 120.8 . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C20 C21 C22 120.2(6) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C21 C22 C23 121.6(6) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 118.6(6) . . ?
C22 C23 H23A 120.7 . . ?
C18 C23 H23A 120.7 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O5 122.9(4) . . ?
O4 C25 C26 121.3(4) . . ?
O5 C25 C26 115.8(4) . . ?
C27 C26 C28 104.5(3) . . ?
C27 C26 C25 124.9(4) . . ?
C28 C26 C25 130.4(4) . . ?
O6 C27 C26 109.3(4) . . ?
O6 C27 C35 115.0(4) . . ?
C26 C27 C35 135.8(4) . . ?
N4 C28 C26 110.6(4) . . ?
N4 C28 C29 117.5(4) . . ?
C26 C28 C29 131.9(3) . . ?
C30 C29 C34 119.0(5) . . ?
C30 C29 C28 120.7(4) . . ?
C34 C29 C28 120.1(4) . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C30 118.5(6) . . ?
C32 C31 H31A 120.7 . . ?
C30 C31 H31A 120.7 . . ?
C33 C32 C31 120.0(6) . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 121.3(6) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C33 C34 C29 119.7(5) . . ?
C33 C34 H34A 120.1 . . ?
C29 C34 H34A 120.1 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.061
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1478069'
_audit_update_record             
;
2016-05-04 deposited with the CCDC.
2016-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 Cd N4 O7'
_chemical_formula_sum            'C35 H32 Cd N4 O7'
_chemical_formula_weight         733.05

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_space_group_name_Hall           '-P 1'

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

_cell_length_a                   11.5100(11)
_cell_length_b                   12.0412(12)
_cell_length_c                   13.0266(12)
_cell_angle_alpha                97.693(2)
_cell_angle_beta                 107.578(2)
_cell_angle_gamma                100.029(2)
_cell_volume                     1661.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5341
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.33

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9008
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8842
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5754
_reflns_number_gt                5099
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5754
_refine_ls_number_parameters     424
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0666
_refine_ls_wR_factor_gt          0.0646
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.920251(14) 0.178422(13) 0.006863(11) 0.03623(7) Uani 1 1 d U . .
O1 O 1.11962(15) 0.30184(17) 0.04557(14) 0.0569(4) Uani 1 1 d U . .
O1W O 0.94691(15) 0.06233(14) -0.13461(13) 0.0487(4) Uani 1 1 d . . .
H1WA H 0.9110 -0.0085 -0.1477 0.058 Uiso 1 1 d R . .
H1WB H 1.0255 0.0676 -0.1129 0.058 Uiso 1 1 d R . .
O2 O 1.12117(15) 0.17731(15) 0.15406(14) 0.0519(4) Uani 1 1 d U . .
O3 O 1.48158(15) 0.45560(18) 0.25934(16) 0.0645(5) Uani 1 1 d . . .
O4 O 0.69058(17) 0.05314(17) -0.06883(16) 0.0624(5) Uani 1 1 d . . .
O5 O 0.84146(14) 0.02014(14) 0.06428(13) 0.0478(4) Uani 1 1 d . . .
O6 O 0.47915(17) -0.24654(17) -0.02017(18) 0.0715(6) Uani 1 1 d . . .
N1 N 0.88187(17) 0.28717(16) 0.15397(14) 0.0398(4) Uani 1 1 d . . .
N2 N 0.84068(17) 0.28815(16) -0.11964(14) 0.0399(4) Uani 1 1 d . . .
N3 N 1.48276(19) 0.3893(2) 0.34110(19) 0.0641(6) Uani 1 1 d . . .
N4 N 0.5671(2) -0.2566(2) 0.0782(2) 0.0695(7) Uani 1 1 d . . .
C1 C 0.9318(2) 0.2698(2) 0.25601(18) 0.0466(6) Uani 1 1 d . . .
H1A H 0.9848 0.2192 0.2674 0.056 Uiso 1 1 calc R . .
C2 C 0.9073(2) 0.3242(2) 0.34472(18) 0.0469(6) Uani 1 1 d . . .
H2A H 0.9442 0.3100 0.4143 0.056 Uiso 1 1 calc R . .
C3 C 0.82840(19) 0.3998(2) 0.33144(17) 0.0385(5) Uani 1 1 d . . .
C4 C 0.7768(2) 0.4164(2) 0.22582(18) 0.0428(5) Uani 1 1 d . . .
H4A H 0.7230 0.4661 0.2122 0.051 Uiso 1 1 calc R . .
C5 C 0.8050(2) 0.3595(2) 0.14057(17) 0.0412(5) Uani 1 1 d . . .
H5A H 0.7687 0.3721 0.0702 0.049 Uiso 1 1 calc R . .
C6 C 0.9156(2) 0.3823(2) -0.12625(19) 0.0477(6) Uani 1 1 d . . .
H6A H 0.9915 0.4113 -0.0697 0.057 Uiso 1 1 calc R . .
C7 C 0.8868(2) 0.4395(2) -0.21240(19) 0.0490(6) Uani 1 1 d . . .
H7A H 0.9421 0.5059 -0.2122 0.059 Uiso 1 1 calc R . .
C8 C 0.7765(2) 0.3983(2) -0.29849(17) 0.0400(5) Uani 1 1 d . . .
C9 C 0.6981(2) 0.3017(2) -0.2907(2) 0.0556(6) Uani 1 1 d . . .
H9A H 0.6216 0.2710 -0.3463 0.067 Uiso 1 1 calc R . .
C10 C 0.7320(2) 0.2502(2) -0.2013(2) 0.0559(7) Uani 1 1 d . . .
H10A H 0.6764 0.1859 -0.1979 0.067 Uiso 1 1 calc R . .
C11 C 0.7494(2) 0.4527(2) -0.39805(18) 0.0474(6) Uani 1 1 d . . .
H11A H 0.7881 0.5343 -0.3763 0.057 Uiso 1 1 calc R . .
H11B H 0.6598 0.4441 -0.4303 0.057 Uiso 1 1 calc R . .
C12 C 0.7992(3) 0.3970(2) -0.4830(2) 0.0556(7) Uani 1 1 d . . .
H12A H 0.8845 0.3919 -0.4463 0.067 Uiso 1 1 calc R . .
H12B H 0.7494 0.3193 -0.5140 0.067 Uiso 1 1 calc R . .
C13 C 0.7976(2) 0.4609(2) 0.42514(18) 0.0444(5) Uani 1 1 d . . .
H13A H 0.8570 0.5345 0.4552 0.053 Uiso 1 1 calc R . .
H13B H 0.7152 0.4763 0.3962 0.053 Uiso 1 1 calc R . .
C14 C 1.1733(2) 0.2626(2) 0.12734(18) 0.0402(5) Uani 1 1 d . . .
C15 C 1.3032(2) 0.3247(2) 0.19646(17) 0.0395(5) Uani 1 1 d . . .
C16 C 1.3740(2) 0.4157(2) 0.1746(2) 0.0471(6) Uani 1 1 d . . .
C17 C 1.3762(2) 0.3113(2) 0.30259(19) 0.0461(6) Uani 1 1 d . . .
C18 C 1.3519(2) 0.2310(3) 0.3740(2) 0.0528(6) Uani 1 1 d . . .
C19 C 1.3632(3) 0.2760(3) 0.4816(2) 0.0715(8) Uani 1 1 d . . .
H19A H 1.3827 0.3552 0.5069 0.086 Uiso 1 1 calc R . .
C20 C 1.3452(4) 0.2014(4) 0.5510(3) 0.0907(12) Uani 1 1 d . . .
H20A H 1.3508 0.2308 0.6225 0.109 Uiso 1 1 calc R . .
C21 C 1.3194(4) 0.0854(4) 0.5148(3) 0.0978(12) Uani 1 1 d . . .
H21A H 1.3090 0.0361 0.5622 0.117 Uiso 1 1 calc R . .
C22 C 1.3086(4) 0.0406(4) 0.4081(3) 0.0930(11) Uani 1 1 d . . .
H22A H 1.2907 -0.0387 0.3837 0.112 Uiso 1 1 calc R . .
C23 C 1.3243(3) 0.1136(3) 0.3376(3) 0.0687(8) Uani 1 1 d . . .
H23A H 1.3163 0.0834 0.2656 0.082 Uiso 1 1 calc R . .
C24 C 1.3579(3) 0.4783(3) 0.0834(2) 0.0611(7) Uani 1 1 d . . .
H24A H 1.4306 0.5392 0.0994 0.092 Uiso 1 1 calc R . .
H24B H 1.2855 0.5103 0.0745 0.092 Uiso 1 1 calc R . .
H24C H 1.3471 0.4263 0.0169 0.092 Uiso 1 1 calc R . .
C25 C 0.7293(2) -0.00389(19) 0.00112(18) 0.0390(5) Uani 1 1 d . . .
C26 C 0.6434(2) -0.1035(2) 0.01422(19) 0.0406(5) Uani 1 1 d . . .
C27 C 0.5265(2) -0.1548(2) -0.0555(2) 0.0503(6) Uani 1 1 d . . .
C28 C 0.6639(2) -0.1716(2) 0.0973(2) 0.0470(5) Uani 1 1 d . . .
C29 C 0.7746(2) -0.1628(2) 0.1950(2) 0.0475(6) Uani 1 1 d . . .
C30 C 0.8189(3) -0.2595(3) 0.2166(2) 0.0683(8) Uani 1 1 d . . .
H30A H 0.7780 -0.3300 0.1697 0.082 Uiso 1 1 calc R . .
C31 C 0.9212(3) -0.2539(3) 0.3050(3) 0.0817(10) Uani 1 1 d . . .
H31A H 0.9485 -0.3205 0.3188 0.098 Uiso 1 1 calc R . .
C32 C 0.9842(3) -0.1502(3) 0.3740(2) 0.0763(9) Uani 1 1 d . . .
H32A H 1.0552 -0.1457 0.4337 0.092 Uiso 1 1 calc R . .
C33 C 0.9412(3) -0.0527(3) 0.3539(2) 0.0720(8) Uani 1 1 d . . .
H33A H 0.9833 0.0179 0.4004 0.086 Uiso 1 1 calc R . .
C34 C 0.8367(3) -0.0589(2) 0.2659(2) 0.0555(6) Uani 1 1 d . . .
H34A H 0.8075 0.0071 0.2539 0.067 Uiso 1 1 calc R . .
C35 C 0.4460(2) -0.1311(3) -0.1594(2) 0.0623(7) Uani 1 1 d . . .
H35A H 0.3677 -0.1869 -0.1860 0.093 Uiso 1 1 calc R . .
H35B H 0.4873 -0.1358 -0.2133 0.093 Uiso 1 1 calc R . .
H35C H 0.4311 -0.0554 -0.1460 0.093 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 angle
 s; 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 O5 2.2812(17) . ?
Cd1 O1W 2.2904(15) . ?
Cd1 N2 2.3223(18) . ?
Cd1 N1 2.3713(17) . ?
Cd1 O1 2.3752(17) . ?
Cd1 O2 2.5227(16) . ?
Cd1 O4 2.6220(18) . ?
O1 C14 1.257(3) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C14 1.242(3) . ?
O3 C16 1.345(3) . ?
O3 N3 1.412(3) . ?
O4 C25 1.237(3) . ?
O5 C25 1.261(3) . ?
O6 C27 1.345(3) . ?
O6 N4 1.408(3) . ?
N1 C5 1.337(3) . ?
N1 C1 1.340(3) . ?
N2 C6 1.329(3) . ?
N2 C10 1.331(3) . ?
N3 C17 1.319(3) . ?
N4 C28 1.311(3) . ?
C1 C2 1.380(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.384(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(3) . ?
C3 C13 1.506(3) . ?
C4 C5 1.377(3) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.380(3) . ?
C6 H6A 0.9300 . ?
C7 C8 1.374(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.378(4) . ?
C8 C11 1.504(3) . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.523(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.504(3) 1_554 ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.504(3) 1_556 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.491(3) . ?
C15 C16 1.363(3) . ?
C15 C17 1.431(3) . ?
C16 C24 1.473(4) . ?
C17 C18 1.477(4) . ?
C18 C23 1.378(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.390(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.362(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.381(5) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.480(3) . ?
C26 C27 1.356(3) . ?
C26 C28 1.431(3) . ?
C27 C35 1.485(4) . ?
C28 C29 1.480(4) . ?
C29 C30 1.380(4) . ?
C29 C34 1.382(4) . ?
C30 C31 1.360(4) . ?
C30 H30A 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.378(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.370(4) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 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
O5 Cd1 O1W 90.17(6) . . ?
O5 Cd1 N2 136.03(6) . . ?
O1W Cd1 N2 87.02(6) . . ?
O5 Cd1 N1 85.97(6) . . ?
O1W Cd1 N1 175.85(6) . . ?
N2 Cd1 N1 94.71(6) . . ?
O5 Cd1 O1 136.66(6) . . ?
O1W Cd1 O1 91.39(6) . . ?
N2 Cd1 O1 87.30(6) . . ?
N1 Cd1 O1 92.45(6) . . ?
O5 Cd1 O2 83.80(6) . . ?
O1W Cd1 O2 97.73(6) . . ?
N2 Cd1 O2 140.04(6) . . ?
N1 Cd1 O2 83.36(6) . . ?
O1 Cd1 O2 53.08(6) . . ?
O5 Cd1 O4 52.44(5) . . ?
O1W Cd1 O4 84.12(6) . . ?
N2 Cd1 O4 83.65(6) . . ?
N1 Cd1 O4 92.32(6) . . ?
O1 Cd1 O4 170.08(6) . . ?
O2 Cd1 O4 136.24(6) . . ?
C14 O1 Cd1 95.18(15) . . ?
Cd1 O1W H1WA 116.5 . . ?
Cd1 O1W H1WB 102.8 . . ?
H1WA O1W H1WB 107.9 . . ?
C14 O2 Cd1 88.65(13) . . ?
C16 O3 N3 109.25(19) . . ?
C25 O4 Cd1 84.92(14) . . ?
C25 O5 Cd1 100.37(14) . . ?
C27 O6 N4 109.19(19) . . ?
C5 N1 C1 117.09(18) . . ?
C5 N1 Cd1 123.76(14) . . ?
C1 N1 Cd1 118.95(15) . . ?
C6 N2 C10 116.5(2) . . ?
C6 N2 Cd1 119.15(14) . . ?
C10 N2 Cd1 122.94(16) . . ?
C17 N3 O3 105.81(19) . . ?
C28 N4 O6 105.3(2) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 116.3(2) . . ?
C4 C3 C13 120.6(2) . . ?
C2 C3 C13 123.04(19) . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
N1 C5 C4 123.2(2) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 C7 123.6(2) . . ?
N2 C6 H6A 118.2 . . ?
C7 C6 H6A 118.2 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C7 C8 C9 116.4(2) . . ?
C7 C8 C11 120.6(2) . . ?
C9 C8 C11 122.9(2) . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
N2 C10 C9 123.1(2) . . ?
N2 C10 H10A 118.5 . . ?
C9 C10 H10A 118.5 . . ?
C8 C11 C12 110.89(19) . . ?
C8 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C13 C12 C11 113.9(2) 1_554 . ?
C13 C12 H12A 108.8 1_554 . ?
C11 C12 H12A 108.8 . . ?
C13 C12 H12B 108.8 1_554 . ?
C11 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C3 115.3(2) 1_556 . ?
C12 C13 H13A 108.5 1_556 . ?
C3 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 1_556 . ?
C3 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
O2 C14 O1 122.7(2) . . ?
O2 C14 C15 119.5(2) . . ?
O1 C14 C15 117.8(2) . . ?
C16 C15 C17 104.9(2) . . ?
C16 C15 C14 126.0(2) . . ?
C17 C15 C14 128.9(2) . . ?
O3 C16 C15 109.4(2) . . ?
O3 C16 C24 115.5(2) . . ?
C15 C16 C24 135.1(2) . . ?
N3 C17 C15 110.7(2) . . ?
N3 C17 C18 117.0(2) . . ?
C15 C17 C18 132.2(2) . . ?
C23 C18 C19 119.9(3) . . ?
C23 C18 C17 121.3(2) . . ?
C19 C18 C17 118.8(3) . . ?
C20 C19 C18 119.4(3) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C22 120.4(4) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C18 C23 C22 120.0(3) . . ?
C18 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C16 C24 H24A 109.5 . . ?
C16 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C16 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O4 C25 O5 122.3(2) . . ?
O4 C25 C26 120.3(2) . . ?
O5 C25 C26 117.4(2) . . ?
C27 C26 C28 104.0(2) . . ?
C27 C26 C25 126.5(2) . . ?
C28 C26 C25 129.5(2) . . ?
O6 C27 C26 109.9(2) . . ?
O6 C27 C35 116.6(2) . . ?
C26 C27 C35 133.5(2) . . ?
N4 C28 C26 111.6(2) . . ?
N4 C28 C29 117.5(2) . . ?
C26 C28 C29 130.8(2) . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 C28 120.1(2) . . ?
C34 C29 C28 121.6(2) . . ?
C31 C30 C29 121.5(3) . . ?
C31 C30 H30A 119.3 . . ?
C29 C30 H30A 119.3 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.3 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C29 120.4(3) . . ?
C33 C34 H34A 119.8 . . ?
C29 C34 H34A 119.8 . . ?
C27 C35 H35A 109.5 . . ?
C27 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C27 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.050


#================================================================== end of cif
