# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1031006'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H40 N16 O8 Zn2,(4H2O)'
_chemical_formula_sum            'C56 H48 N16 O12 Zn2'
_chemical_formula_weight         1267.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
_symmetry_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   11.705(5)
_cell_length_b                   13.456(5)
_cell_length_c                   18.636(5)
_cell_angle_alpha                95.216(5)
_cell_angle_beta                 90.707(5)
_cell_angle_gamma                109.834(5)
_cell_volume                     2746.7(17)
_cell_formula_units_Z            2
_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          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1304
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8105
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16038
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.07
_reflns_number_total             9715
_reflns_number_gt                5633
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.0386P)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         9715
_refine_ls_number_parameters     739
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1171
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71695(4) 0.70368(4) 0.55182(3) 0.03871(16) Uani 1 1 d . . .
Zn2 Zn 1.45644(4) 0.71899(4) 0.20380(3) 0.03687(16) Uani 1 1 d . . .
C1 C 2.0622(4) 1.0560(3) 0.7450(3) 0.0378(11) Uani 1 1 d . . .
C2 C 1.9754(4) 1.0302(4) 0.6901(3) 0.0467(12) Uani 1 1 d . . .
H2 H 1.9976 1.0378 0.6426 0.056 Uiso 1 1 calc R . .
C3 C 1.8532(4) 0.9924(4) 0.7064(3) 0.0482(13) Uani 1 1 d . . .
H3 H 1.7939 0.9742 0.6692 0.058 Uiso 1 1 calc R . .
C4 C 1.8183(4) 0.9814(3) 0.7765(3) 0.0410(11) Uani 1 1 d . . .
C5 C 1.9089(4) 1.0097(4) 0.8311(3) 0.0559(14) Uani 1 1 d . . .
H5 H 1.8879 1.0041 0.8789 0.067 Uiso 1 1 calc R . .
C6 C 2.0309(4) 1.0463(4) 0.8146(3) 0.0594(15) Uani 1 1 d . . .
H6 H 2.0910 1.0642 0.8513 0.071 Uiso 1 1 calc R . .
C7 C 1.6916(4) 0.9308(4) 0.7936(3) 0.0413(12) Uani 1 1 d . . .
C8 C 1.4932(4) 0.8769(3) 0.7905(3) 0.0382(11) Uani 1 1 d . . .
C9 C 1.3658(4) 0.8581(3) 0.7689(3) 0.0416(12) Uani 1 1 d . . .
C10 C 1.3255(4) 0.8359(4) 0.6966(3) 0.0523(13) Uani 1 1 d . . .
H10 H 1.3805 0.8395 0.6605 0.063 Uiso 1 1 calc R . .
C11 C 1.2032(4) 0.8084(4) 0.6790(3) 0.0540(14) Uani 1 1 d . . .
H11 H 1.1764 0.7940 0.6307 0.065 Uiso 1 1 calc R . .
C12 C 1.1213(4) 0.8020(3) 0.7309(2) 0.0362(11) Uani 1 1 d . . .
C13 C 1.1593(4) 0.8235(4) 0.8023(3) 0.0512(13) Uani 1 1 d . . .
H13 H 1.1030 0.8191 0.8378 0.061 Uiso 1 1 calc R . .
C14 C 1.2806(4) 0.8516(4) 0.8212(3) 0.0508(13) Uani 1 1 d . . .
H14 H 1.3062 0.8665 0.8697 0.061 Uiso 1 1 calc R . .
C15 C 0.9443(4) 0.7648(4) 0.6440(3) 0.0463(12) Uani 1 1 d . . .
H15 H 0.9897 0.7807 0.6034 0.056 Uiso 1 1 calc R . .
C16 C 0.8984(4) 0.7439(4) 0.7555(3) 0.0498(13) Uani 1 1 d . . .
H16 H 0.9025 0.7410 0.8051 0.060 Uiso 1 1 calc R . .
C17 C 0.7976(4) 0.7217(4) 0.7130(3) 0.0524(13) Uani 1 1 d . . .
H17 H 0.7189 0.7011 0.7291 0.063 Uiso 1 1 calc R . .
C18 C 2.2781(4) 1.1574(4) 0.7745(3) 0.0439(12) Uani 1 1 d . . .
H18 H 2.2675 1.1782 0.8222 0.053 Uiso 1 1 calc R . .
C19 C 2.2396(4) 1.0825(4) 0.6647(3) 0.0531(14) Uani 1 1 d . . .
H19 H 2.2001 1.0425 0.6226 0.064 Uiso 1 1 calc R . .
C20 C 2.3593(4) 1.1382(4) 0.6743(3) 0.0485(13) Uani 1 1 d . . .
H20 H 2.4161 1.1441 0.6390 0.058 Uiso 1 1 calc R . .
C21 C 0.8625(5) 0.6329(5) 0.4652(3) 0.0519(13) Uani 1 1 d . . .
C22 C 1.0461(5) 0.7340(4) 0.4011(3) 0.0663(16) Uani 1 1 d . . .
H22 H 1.0342 0.7962 0.4194 0.080 Uiso 1 1 calc R . .
C23 C 1.1403(5) 0.7403(4) 0.3570(3) 0.0660(16) Uani 1 1 d . . .
H23 H 1.1913 0.8060 0.3453 0.079 Uiso 1 1 calc R . .
C24 C 1.1591(4) 0.6495(4) 0.3303(3) 0.0432(12) Uani 1 1 d . . .
C25 C 1.0817(4) 0.5539(4) 0.3484(3) 0.0601(15) Uani 1 1 d . . .
H25 H 1.0924 0.4914 0.3295 0.072 Uiso 1 1 calc R . .
C26 C 0.9903(4) 0.5488(4) 0.3933(3) 0.0556(14) Uani 1 1 d . . .
H26 H 0.9417 0.4834 0.4067 0.067 Uiso 1 1 calc R . .
C27 C 0.9686(4) 0.6385(4) 0.4191(3) 0.0491(13) Uani 1 1 d . . .
C29 C -0.4321(4) 0.5850(4) 1.1184(2) 0.0432(12) Uani 1 1 d . . .
H29 H -0.3790 0.6454 1.1007 0.052 Uiso 1 1 calc R . .
C30 C -0.5722(4) 0.4822(4) 1.1764(3) 0.0502(13) Uani 1 1 d . . .
H30 H -0.6359 0.4581 1.2069 0.060 Uiso 1 1 calc R . .
C31 C -0.5212(4) 0.4204(4) 1.1377(3) 0.0533(14) Uani 1 1 d . . .
H31 H -0.5425 0.3472 1.1367 0.064 Uiso 1 1 calc R . .
C32 C -0.3509(4) 0.4597(4) 1.0513(2) 0.0388(11) Uani 1 1 d . . .
C33 C -0.3293(5) 0.3674(4) 1.0520(3) 0.0622(15) Uani 1 1 d . . .
H33 H -0.3716 0.3174 1.0823 0.075 Uiso 1 1 calc R . .
C34 C -0.2436(4) 0.3474(4) 1.0073(3) 0.0553(14) Uani 1 1 d . . .
H34 H -0.2296 0.2834 1.0079 0.066 Uiso 1 1 calc R . .
C35 C -0.1797(4) 0.4194(4) 0.9628(3) 0.0440(12) Uani 1 1 d . . .
C36 C -0.2102(5) 0.5095(5) 0.9606(3) 0.085(2) Uani 1 1 d . . .
H36 H -0.1714 0.5588 0.9290 0.102 Uiso 1 1 calc R . .
C37 C -0.2955(5) 0.5281(5) 1.0034(3) 0.0777(19) Uani 1 1 d . . .
H37 H -0.3159 0.5886 0.9997 0.093 Uiso 1 1 calc R . .
C38 C -0.0855(4) 0.3971(4) 0.9192(2) 0.0444(12) Uani 1 1 d . . .
C39 C 0.0542(4) 0.4020(4) 0.8421(3) 0.0434(12) Uani 1 1 d . . .
C40 C 0.1413(4) 0.4298(4) 0.7863(2) 0.0378(11) Uani 1 1 d . . .
C41 C 0.1653(4) 0.3499(4) 0.7454(2) 0.0445(12) Uani 1 1 d . . .
H41 H 0.1193 0.2800 0.7514 0.053 Uiso 1 1 calc R . .
C42 C 0.2545(4) 0.3682(3) 0.6956(2) 0.0414(12) Uani 1 1 d . . .
H42 H 0.2670 0.3122 0.6678 0.050 Uiso 1 1 calc R . .
C43 C 0.3242(4) 0.4713(3) 0.6883(2) 0.0369(11) Uani 1 1 d . . .
C44 C 0.3012(4) 0.5536(4) 0.7267(3) 0.0585(15) Uani 1 1 d . . .
H44 H 0.3476 0.6234 0.7204 0.070 Uiso 1 1 calc R . .
C45 C 0.2100(4) 0.5334(4) 0.7745(3) 0.0573(14) Uani 1 1 d . . .
H45 H 0.1938 0.5898 0.7995 0.069 Uiso 1 1 calc R . .
C46 C 0.4840(4) 0.5807(4) 0.6128(2) 0.0411(11) Uani 1 1 d . . .
H46 H 0.4587 0.6393 0.6155 0.049 Uiso 1 1 calc R . .
C47 C 0.4899(4) 0.4244(4) 0.6260(3) 0.0551(14) Uani 1 1 d . . .
H47 H 0.4718 0.3555 0.6385 0.066 Uiso 1 1 calc R . .
C48 C 0.5847(4) 0.4784(4) 0.5880(3) 0.0501(13) Uani 1 1 d . . .
H48 H 0.6439 0.4522 0.5702 0.060 Uiso 1 1 calc R . .
C49 C 0.6647(5) 0.8859(5) 0.5303(3) 0.0535(14) Uani 1 1 d . . .
C50 C 0.5785(5) 0.9463(4) 0.5148(2) 0.0446(12) Uani 1 1 d . . .
C52 C 0.4556(5) 0.8947(4) 0.5083(3) 0.0586(15) Uani 1 1 d . . .
H52 H 0.4241 0.8224 0.5130 0.070 Uiso 1 1 calc R . .
C53 C 0.6234(5) 1.0506(4) 0.5054(3) 0.0574(14) Uani 1 1 d . . .
H53 H 0.7070 1.0861 0.5081 0.069 Uiso 1 1 calc R . .
C54 C 1.5177(6) 0.8383(4) 0.0879(3) 0.0569(15) Uani 1 1 d . . .
C55 C 1.5079(5) 0.9224(4) 0.0420(3) 0.0522(14) Uani 1 1 d . . .
C56 C 1.6068(5) 0.9790(4) 0.0061(3) 0.0540(14) Uani 1 1 d . . .
H56 H 1.6795 0.9659 0.0107 0.065 Uiso 1 1 calc R . .
C57 C 1.4002(5) 0.9446(4) 0.0370(3) 0.0550(14) Uani 1 1 d . . .
H57 H 1.3335 0.9083 0.0624 0.066 Uiso 1 1 calc R . .
C60 C 1.2592(5) 0.6527(5) 0.2795(3) 0.0501(13) Uani 1 1 d . . .
N1 N 2.3850(3) 1.1850(3) 0.7441(2) 0.0408(9) Uani 1 1 d . . .
N2 N 2.1868(3) 1.0957(3) 0.7284(2) 0.0396(9) Uani 1 1 d . . .
N3 N 1.6545(3) 0.8621(3) 0.8406(2) 0.0485(10) Uani 1 1 d . . .
N4 N 1.5273(3) 0.8264(3) 0.8387(2) 0.0480(10) Uani 1 1 d . . .
N5 N 1.5921(3) 0.9433(3) 0.7607(2) 0.0412(10) Uani 1 1 d . . .
N6 N 1.5905(4) 1.0193(3) 0.7138(3) 0.0717(14) Uani 1 1 d . . .
H6B H 1.6258 1.0846 0.7370 0.086 Uiso 1 1 d R . .
H6C H 1.6330 1.0115 0.6750 0.086 Uiso 1 1 d R . .
N7 N 0.9936(3) 0.7714(3) 0.7110(2) 0.0394(9) Uani 1 1 d . . .
N8 N 0.8268(3) 0.7338(3) 0.6428(2) 0.0430(10) Uani 1 1 d . . .
N9 N -0.5156(3) 0.5867(3) 1.1640(2) 0.0398(9) Uani 1 1 d . . .
N10 N -0.4317(3) 0.4863(3) 1.10000(19) 0.0379(9) Uani 1 1 d . . .
N11 N -0.0525(4) 0.3137(4) 0.9245(2) 0.0692(13) Uani 1 1 d . . .
N12 N 0.0353(4) 0.3161(4) 0.8754(2) 0.0682(13) Uani 1 1 d . . .
N13 N -0.0186(3) 0.4549(3) 0.8689(2) 0.0400(9) Uani 1 1 d . . .
N14 N -0.0207(4) 0.5491(3) 0.8412(2) 0.0613(12) Uani 1 1 d . . .
H14A H -0.0917 0.5351 0.8169 0.074 Uiso 1 1 d R . .
H14B H -0.0136 0.5987 0.8776 0.074 Uiso 1 1 d R . .
N15 N 0.4258(3) 0.4909(3) 0.6423(2) 0.0385(9) Uani 1 1 d . . .
N22 N 0.5809(3) 0.5763(3) 0.5796(2) 0.0400(9) Uani 1 1 d . . .
O1 O 0.8381(3) 0.7178(3) 0.47854(18) 0.0600(10) Uani 1 1 d . . .
O2 O 0.8039(3) 0.5495(3) 0.4896(2) 0.0774(12) Uani 1 1 d . . .
O3 O 1.2484(3) 0.5733(3) 0.2362(2) 0.0806(13) Uani 1 1 d . . .
O4 O 0.6190(3) 0.7935(3) 0.5408(2) 0.0750(12) Uani 1 1 d . . .
O5 O 0.7774(4) 0.9351(3) 0.5302(2) 0.0834(13) Uani 1 1 d . . .
O6 O 1.4337(3) 0.8092(3) 0.1331(2) 0.0629(10) Uani 1 1 d . . .
O7 O 1.6013(4) 0.8038(3) 0.08022(19) 0.0661(11) Uani 1 1 d . . .
O8 O 1.3489(3) 0.7359(3) 0.2811(2) 0.0759(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.949(3) . ?
Zn1 O1 1.955(3) . ?
Zn1 N22 2.017(4) . ?
Zn1 N8 2.041(4) . ?
Zn2 O6 1.945(3) . ?
Zn2 O8 1.972(3) . ?
Zn2 N9 1.997(3) 1_754 ?
Zn2 N1 2.038(4) 2_976 ?
C1 C6 1.357(6) . ?
C1 C2 1.368(6) . ?
C1 N2 1.422(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(6) . ?
C4 C7 1.459(6) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 N3 1.301(5) . ?
C7 N5 1.376(5) . ?
C8 N4 1.310(5) . ?
C8 N5 1.360(5) . ?
C8 C9 1.470(6) . ?
C9 C14 1.391(6) . ?
C9 C10 1.394(6) . ?
C10 C11 1.378(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.371(6) . ?
C12 N7 1.442(5) . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 N8 1.293(5) . ?
C15 N7 1.351(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(6) . ?
C16 N7 1.366(5) . ?
C16 H16 0.9300 . ?
C17 N8 1.365(6) . ?
C17 H17 0.9300 . ?
C18 N1 1.329(5) . ?
C18 N2 1.348(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.347(6) . ?
C19 N2 1.370(6) . ?
C19 H19 0.9300 . ?
C20 N1 1.376(6) . ?
C20 H20 0.9300 . ?
C21 O2 1.231(6) . ?
C21 O1 1.272(6) . ?
C21 C27 1.503(6) . ?
C22 C23 1.369(6) . ?
C22 C27 1.371(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(7) . ?
C24 C60 1.507(6) . ?
C25 C26 1.354(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.364(7) . ?
C26 H26 0.9300 . ?
C29 N9 1.308(5) . ?
C29 N10 1.343(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.344(6) . ?
C30 N9 1.378(5) . ?
C30 H30 0.9300 . ?
C31 N10 1.370(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.350(6) . ?
C32 C37 1.351(7) . ?
C32 N10 1.428(5) . ?
C33 C34 1.392(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.380(6) . ?
C35 C38 1.473(6) . ?
C36 C37 1.361(7) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 N11 1.316(6) . ?
C38 N13 1.355(5) . ?
C39 N12 1.316(6) . ?
C39 N13 1.357(5) . ?
C39 C40 1.449(6) . ?
C40 C41 1.371(6) . ?
C40 C45 1.392(6) . ?
C41 C42 1.379(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.370(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.369(6) . ?
C43 N15 1.439(5) . ?
C44 C45 1.370(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 N22 1.315(5) . ?
C46 N15 1.340(5) . ?
C46 H46 0.9300 . ?
C47 C48 1.351(6) . ?
C47 N15 1.367(5) . ?
C47 H47 0.9300 . ?
C48 N22 1.357(5) . ?
C48 H48 0.9300 . ?
C49 O4 1.211(6) . ?
C49 O5 1.259(6) . ?
C49 C50 1.534(6) . ?
C50 C53 1.350(7) . ?
C50 C52 1.368(7) . ?
C52 C53 1.397(6) 2_676 ?
C52 H52 0.9300 . ?
C53 C52 1.397(6) 2_676 ?
C53 H53 0.9300 . ?
C54 O7 1.223(6) . ?
C54 O6 1.284(6) . ?
C54 C55 1.512(7) . ?
C55 C56 1.372(7) . ?
C55 C57 1.395(6) . ?
C56 C57 1.382(6) 2_875 ?
C56 H56 0.9300 . ?
C57 C56 1.382(6) 2_875 ?
C57 H57 0.9300 . ?
C60 O8 1.246(6) . ?
C60 O3 1.248(6) . ?
N1 Zn2 2.038(4) 2_976 ?
N3 N4 1.399(5) . ?
N5 N6 1.410(5) . ?
N6 H6B 0.9000 . ?
N6 H6C 0.9001 . ?
N9 Zn2 1.997(3) 1_356 ?
N11 N12 1.379(5) . ?
N13 N14 1.418(5) . ?
N14 H14A 0.8953 . ?
N14 H14B 0.8898 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 112.93(16) . . ?
O4 Zn1 N22 96.59(16) . . ?
O1 Zn1 N22 131.63(16) . . ?
O4 Zn1 N8 117.81(16) . . ?
O1 Zn1 N8 99.83(15) . . ?
N22 Zn1 N8 98.76(15) . . ?
O6 Zn2 O8 103.48(17) . . ?
O6 Zn2 N9 115.88(16) . 1_754 ?
O8 Zn2 N9 128.28(16) . 1_754 ?
O6 Zn2 N1 101.22(15) . 2_976 ?
O8 Zn2 N1 96.33(16) . 2_976 ?
N9 Zn2 N1 106.81(14) 1_754 2_976 ?
C6 C1 C2 121.0(4) . . ?
C6 C1 N2 120.1(4) . . ?
C2 C1 N2 118.9(4) . . ?
C1 C2 C3 119.0(5) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 121.5(4) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C7 122.0(4) . . ?
C5 C4 C7 119.7(5) . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N3 C7 N5 108.9(4) . . ?
N3 C7 C4 124.9(4) . . ?
N5 C7 C4 126.1(4) . . ?
N4 C8 N5 110.2(4) . . ?
N4 C8 C9 124.2(4) . . ?
N5 C8 C9 125.5(4) . . ?
C14 C9 C10 118.6(4) . . ?
C14 C9 C8 119.9(4) . . ?
C10 C9 C8 121.2(4) . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 N7 120.0(4) . . ?
C13 C12 N7 119.8(4) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 120.9(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
N8 C15 N7 112.4(4) . . ?
N8 C15 H15 123.8 . . ?
N7 C15 H15 123.8 . . ?
C17 C16 N7 106.0(4) . . ?
C17 C16 H16 127.0 . . ?
N7 C16 H16 127.0 . . ?
C16 C17 N8 110.5(4) . . ?
C16 C17 H17 124.7 . . ?
N8 C17 H17 124.7 . . ?
N1 C18 N2 112.3(4) . . ?
N1 C18 H18 123.9 . . ?
N2 C18 H18 123.9 . . ?
C20 C19 N2 107.3(4) . . ?
C20 C19 H19 126.3 . . ?
N2 C19 H19 126.3 . . ?
C19 C20 N1 109.9(5) . . ?
C19 C20 H20 125.1 . . ?
N1 C20 H20 125.1 . . ?
O2 C21 O1 122.2(5) . . ?
O2 C21 C27 120.6(5) . . ?
O1 C21 C27 117.2(5) . . ?
C23 C22 C27 121.9(5) . . ?
C23 C22 H22 119.1 . . ?
C27 C22 H22 119.1 . . ?
C24 C23 C22 119.5(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 118.6(5) . . ?
C23 C24 C60 121.2(5) . . ?
C25 C24 C60 120.2(5) . . ?
C26 C25 C24 121.3(5) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 120.8(5) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C22 117.8(5) . . ?
C26 C27 C21 121.1(5) . . ?
C22 C27 C21 121.1(5) . . ?
N9 C29 N10 112.3(4) . . ?
N9 C29 H29 123.9 . . ?
N10 C29 H29 123.9 . . ?
C31 C30 N9 109.6(4) . . ?
C31 C30 H30 125.2 . . ?
N9 C30 H30 125.2 . . ?
C30 C31 N10 106.7(4) . . ?
C30 C31 H31 126.6 . . ?
N10 C31 H31 126.6 . . ?
C33 C32 C37 119.5(5) . . ?
C33 C32 N10 121.3(4) . . ?
C37 C32 N10 119.2(4) . . ?
C32 C33 C34 119.7(5) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 116.7(5) . . ?
C34 C35 C38 119.5(4) . . ?
C36 C35 C38 123.7(5) . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C32 C37 C36 120.6(5) . . ?
C32 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
N11 C38 N13 108.6(4) . . ?
N11 C38 C35 123.3(4) . . ?
N13 C38 C35 128.1(4) . . ?
N12 C39 N13 109.2(4) . . ?
N12 C39 C40 122.3(4) . . ?
N13 C39 C40 128.6(4) . . ?
C41 C40 C45 116.9(4) . . ?
C41 C40 C39 118.6(4) . . ?
C45 C40 C39 124.4(4) . . ?
C40 C41 C42 123.1(4) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C43 C42 C41 118.2(4) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C44 C43 C42 120.6(4) . . ?
C44 C43 N15 120.7(4) . . ?
C42 C43 N15 118.6(4) . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 121.1(5) . . ?
C44 C45 H45 119.5 . . ?
C40 C45 H45 119.5 . . ?
N22 C46 N15 112.3(4) . . ?
N22 C46 H46 123.8 . . ?
N15 C46 H46 123.8 . . ?
C48 C47 N15 106.4(4) . . ?
C48 C47 H47 126.8 . . ?
N15 C47 H47 126.8 . . ?
C47 C48 N22 110.1(4) . . ?
C47 C48 H48 124.9 . . ?
N22 C48 H48 124.9 . . ?
O4 C49 O5 124.7(5) . . ?
O4 C49 C50 117.3(5) . . ?
O5 C49 C50 118.0(5) . . ?
C53 C50 C52 119.1(4) . . ?
C53 C50 C49 120.3(5) . . ?
C52 C50 C49 120.5(5) . . ?
C50 C52 C53 120.8(5) . 2_676 ?
C50 C52 H52 119.6 . . ?
C53 C52 H52 119.6 2_676 . ?
C50 C53 C52 120.1(5) . 2_676 ?
C50 C53 H53 120.0 . . ?
C52 C53 H53 120.0 2_676 . ?
O7 C54 O6 125.3(5) . . ?
O7 C54 C55 119.9(6) . . ?
O6 C54 C55 114.9(5) . . ?
C56 C55 C57 119.6(5) . . ?
C56 C55 C54 119.7(5) . . ?
C57 C55 C54 120.7(5) . . ?
C55 C56 C57 120.8(5) . 2_875 ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 2_875 . ?
C56 C57 C55 119.6(5) 2_875 . ?
C56 C57 H57 120.2 2_875 . ?
C55 C57 H57 120.2 . . ?
O8 C60 O3 122.3(5) . . ?
O8 C60 C24 118.6(5) . . ?
O3 C60 C24 119.2(5) . . ?
C18 N1 C20 104.6(4) . . ?
C18 N1 Zn2 123.7(3) . 2_976 ?
C20 N1 Zn2 131.7(3) . 2_976 ?
C18 N2 C19 105.9(4) . . ?
C18 N2 C1 125.0(4) . . ?
C19 N2 C1 129.1(4) . . ?
C7 N3 N4 108.4(4) . . ?
C8 N4 N3 106.6(4) . . ?
C8 N5 C7 105.9(4) . . ?
C8 N5 N6 125.6(4) . . ?
C7 N5 N6 127.9(4) . . ?
N5 N6 H6B 108.8 . . ?
N5 N6 H6C 108.7 . . ?
H6B N6 H6C 109.5 . . ?
C15 N7 C16 106.1(4) . . ?
C15 N7 C12 126.6(4) . . ?
C16 N7 C12 127.4(4) . . ?
C15 N8 C17 105.0(4) . . ?
C15 N8 Zn1 124.9(3) . . ?
C17 N8 Zn1 130.0(3) . . ?
C29 N9 C30 105.1(4) . . ?
C29 N9 Zn2 123.9(3) . 1_356 ?
C30 N9 Zn2 131.0(3) . 1_356 ?
C29 N10 C31 106.2(4) . . ?
C29 N10 C32 125.1(4) . . ?
C31 N10 C32 128.7(4) . . ?
C38 N11 N12 108.2(4) . . ?
C39 N12 N11 107.2(4) . . ?
C38 N13 C39 106.9(4) . . ?
C38 N13 N14 131.4(4) . . ?
C39 N13 N14 121.7(4) . . ?
N13 N14 H14A 108.8 . . ?
N13 N14 H14B 109.4 . . ?
H14A N14 H14B 109.3 . . ?
C46 N15 C47 106.1(4) . . ?
C46 N15 C43 127.5(4) . . ?
C47 N15 C43 126.1(4) . . ?
C46 N22 C48 105.0(4) . . ?
C46 N22 Zn1 124.7(3) . . ?
C48 N22 Zn1 127.7(3) . . ?
C21 O1 Zn1 111.9(3) . . ?
C49 O4 Zn1 121.6(4) . . ?
C54 O6 Zn2 116.4(3) . . ?
C60 O8 Zn2 108.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.7(7) . . . . ?
N2 C1 C2 C3 -179.3(4) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C2 C3 C4 C7 -172.9(4) . . . . ?
C3 C4 C5 C6 -1.0(7) . . . . ?
C7 C4 C5 C6 172.3(5) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
N2 C1 C6 C5 178.6(4) . . . . ?
C4 C5 C6 C1 0.9(8) . . . . ?
C3 C4 C7 N3 135.9(5) . . . . ?
C5 C4 C7 N3 -37.1(7) . . . . ?
C3 C4 C7 N5 -40.6(7) . . . . ?
C5 C4 C7 N5 146.4(5) . . . . ?
N4 C8 C9 C14 46.2(7) . . . . ?
N5 C8 C9 C14 -138.1(5) . . . . ?
N4 C8 C9 C10 -127.2(5) . . . . ?
N5 C8 C9 C10 48.5(7) . . . . ?
C14 C9 C10 C11 0.1(7) . . . . ?
C8 C9 C10 C11 173.6(4) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C10 C11 C12 C13 0.4(8) . . . . ?
C10 C11 C12 N7 -179.0(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
N7 C12 C13 C14 179.4(4) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C10 C9 C14 C13 0.2(7) . . . . ?
C8 C9 C14 C13 -173.3(4) . . . . ?
N7 C16 C17 N8 0.5(6) . . . . ?
N2 C19 C20 N1 1.6(6) . . . . ?
C27 C22 C23 C24 -0.5(9) . . . . ?
C22 C23 C24 C25 0.3(8) . . . . ?
C22 C23 C24 C60 177.9(5) . . . . ?
C23 C24 C25 C26 -1.7(8) . . . . ?
C60 C24 C25 C26 -179.3(5) . . . . ?
C24 C25 C26 C27 3.2(8) . . . . ?
C25 C26 C27 C22 -3.3(8) . . . . ?
C25 C26 C27 C21 176.1(5) . . . . ?
C23 C22 C27 C26 2.0(8) . . . . ?
C23 C22 C27 C21 -177.5(5) . . . . ?
O2 C21 C27 C26 11.1(8) . . . . ?
O1 C21 C27 C26 -170.1(5) . . . . ?
O2 C21 C27 C22 -169.5(5) . . . . ?
O1 C21 C27 C22 9.3(7) . . . . ?
N9 C30 C31 N10 -0.3(6) . . . . ?
C37 C32 C33 C34 4.8(8) . . . . ?
N10 C32 C33 C34 -175.5(4) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C33 C34 C35 C36 -4.4(8) . . . . ?
C33 C34 C35 C38 177.0(5) . . . . ?
C34 C35 C36 C37 3.3(9) . . . . ?
C38 C35 C36 C37 -178.2(6) . . . . ?
C33 C32 C37 C36 -6.0(9) . . . . ?
N10 C32 C37 C36 174.3(5) . . . . ?
C35 C36 C37 C32 1.9(10) . . . . ?
C34 C35 C38 N11 -5.2(8) . . . . ?
C36 C35 C38 N11 176.2(5) . . . . ?
C34 C35 C38 N13 175.3(5) . . . . ?
C36 C35 C38 N13 -3.2(8) . . . . ?
N12 C39 C40 C41 28.7(7) . . . . ?
N13 C39 C40 C41 -151.5(5) . . . . ?
N12 C39 C40 C45 -146.2(5) . . . . ?
N13 C39 C40 C45 33.6(8) . . . . ?
C45 C40 C41 C42 1.5(7) . . . . ?
C39 C40 C41 C42 -173.8(4) . . . . ?
C40 C41 C42 C43 1.8(7) . . . . ?
C41 C42 C43 C44 -3.4(7) . . . . ?
C41 C42 C43 N15 173.4(4) . . . . ?
C42 C43 C44 C45 1.8(8) . . . . ?
N15 C43 C44 C45 -174.9(4) . . . . ?
C43 C44 C45 C40 1.6(8) . . . . ?
C41 C40 C45 C44 -3.1(7) . . . . ?
C39 C40 C45 C44 171.8(5) . . . . ?
N15 C47 C48 N22 -0.6(6) . . . . ?
O4 C49 C50 C53 177.4(5) . . . . ?
O5 C49 C50 C53 -3.6(7) . . . . ?
O4 C49 C50 C52 -4.5(7) . . . . ?
O5 C49 C50 C52 174.6(5) . . . . ?
C53 C50 C52 C53 -2.2(9) . . . 2_676 ?
C49 C50 C52 C53 179.6(4) . . . 2_676 ?
C52 C50 C53 C52 2.2(9) . . . 2_676 ?
C49 C50 C53 C52 -179.7(4) . . . 2_676 ?
O7 C54 C55 C56 -16.9(7) . . . . ?
O6 C54 C55 C56 163.0(5) . . . . ?
O7 C54 C55 C57 164.5(5) . . . . ?
O6 C54 C55 C57 -15.6(7) . . . . ?
C57 C55 C56 C57 -2.2(8) . . . 2_875 ?
C54 C55 C56 C57 179.2(4) . . . 2_875 ?
C56 C55 C57 C56 2.2(8) . . . 2_875 ?
C54 C55 C57 C56 -179.2(4) . . . 2_875 ?
C23 C24 C60 O8 24.7(7) . . . . ?
C25 C24 C60 O8 -157.8(5) . . . . ?
C23 C24 C60 O3 -153.7(5) . . . . ?
C25 C24 C60 O3 23.9(7) . . . . ?
N2 C18 N1 C20 0.3(5) . . . . ?
N2 C18 N1 Zn2 178.4(3) . . . 2_976 ?
C19 C20 N1 C18 -1.2(5) . . . . ?
C19 C20 N1 Zn2 -179.1(3) . . . 2_976 ?
N1 C18 N2 C19 0.6(5) . . . . ?
N1 C18 N2 C1 -178.4(4) . . . . ?
C20 C19 N2 C18 -1.3(5) . . . . ?
C20 C19 N2 C1 177.7(4) . . . . ?
C6 C1 N2 C18 -23.2(7) . . . . ?
C2 C1 N2 C18 155.5(4) . . . . ?
C6 C1 N2 C19 158.0(5) . . . . ?
C2 C1 N2 C19 -23.3(7) . . . . ?
N5 C7 N3 N4 0.8(5) . . . . ?
C4 C7 N3 N4 -176.2(4) . . . . ?
N5 C8 N4 N3 0.2(5) . . . . ?
C9 C8 N4 N3 176.5(4) . . . . ?
C7 N3 N4 C8 -0.6(5) . . . . ?
N4 C8 N5 C7 0.2(5) . . . . ?
C9 C8 N5 C7 -176.0(4) . . . . ?
N4 C8 N5 N6 -171.6(4) . . . . ?
C9 C8 N5 N6 12.1(7) . . . . ?
N3 C7 N5 C8 -0.6(5) . . . . ?
C4 C7 N5 C8 176.3(4) . . . . ?
N3 C7 N5 N6 171.0(4) . . . . ?
C4 C7 N5 N6 -12.1(7) . . . . ?
N8 C15 N7 C16 -1.1(5) . . . . ?
N8 C15 N7 C12 179.2(4) . . . . ?
C17 C16 N7 C15 0.3(5) . . . . ?
C17 C16 N7 C12 -180.0(4) . . . . ?
C11 C12 N7 C15 -12.3(7) . . . . ?
C13 C12 N7 C15 168.3(5) . . . . ?
C11 C12 N7 C16 168.0(5) . . . . ?
C13 C12 N7 C16 -11.3(7) . . . . ?
N7 C15 N8 C17 1.4(5) . . . . ?
N7 C15 N8 Zn1 -175.6(3) . . . . ?
C16 C17 N8 C15 -1.2(6) . . . . ?
C16 C17 N8 Zn1 175.6(3) . . . . ?
O4 Zn1 N8 C15 -115.8(4) . . . . ?
O1 Zn1 N8 C15 6.8(4) . . . . ?
N22 Zn1 N8 C15 141.9(4) . . . . ?
O4 Zn1 N8 C17 68.0(4) . . . . ?
O1 Zn1 N8 C17 -169.5(4) . . . . ?
N22 Zn1 N8 C17 -34.3(4) . . . . ?
N10 C29 N9 C30 0.6(5) . . . . ?
N10 C29 N9 Zn2 179.9(3) . . . 1_356 ?
C31 C30 N9 C29 -0.1(6) . . . . ?
C31 C30 N9 Zn2 -179.4(3) . . . 1_356 ?
N9 C29 N10 C31 -0.8(5) . . . . ?
N9 C29 N10 C32 -180.0(4) . . . . ?
C30 C31 N10 C29 0.7(5) . . . . ?
C30 C31 N10 C32 179.8(4) . . . . ?
C33 C32 N10 C29 159.1(5) . . . . ?
C37 C32 N10 C29 -21.1(7) . . . . ?
C33 C32 N10 C31 -19.8(7) . . . . ?
C37 C32 N10 C31 159.9(5) . . . . ?
N13 C38 N11 N12 -1.6(6) . . . . ?
C35 C38 N11 N12 178.9(4) . . . . ?
N13 C39 N12 N11 0.3(6) . . . . ?
C40 C39 N12 N11 -179.8(4) . . . . ?
C38 N11 N12 C39 0.8(6) . . . . ?
N11 C38 N13 C39 1.7(5) . . . . ?
C35 C38 N13 C39 -178.7(5) . . . . ?
N11 C38 N13 N14 177.8(4) . . . . ?
C35 C38 N13 N14 -2.6(8) . . . . ?
N12 C39 N13 C38 -1.3(5) . . . . ?
C40 C39 N13 C38 178.9(5) . . . . ?
N12 C39 N13 N14 -177.8(4) . . . . ?
C40 C39 N13 N14 2.4(7) . . . . ?
N22 C46 N15 C47 -0.7(5) . . . . ?
N22 C46 N15 C43 173.4(4) . . . . ?
C48 C47 N15 C46 0.8(6) . . . . ?
C48 C47 N15 C43 -173.4(4) . . . . ?
C44 C43 N15 C46 -22.5(7) . . . . ?
C42 C43 N15 C46 160.6(4) . . . . ?
C44 C43 N15 C47 150.4(5) . . . . ?
C42 C43 N15 C47 -26.4(7) . . . . ?
N15 C46 N22 C48 0.3(5) . . . . ?
N15 C46 N22 Zn1 -162.7(3) . . . . ?
C47 C48 N22 C46 0.2(6) . . . . ?
C47 C48 N22 Zn1 162.5(4) . . . . ?
O4 Zn1 N22 C46 -28.5(4) . . . . ?
O1 Zn1 N22 C46 -157.3(3) . . . . ?
N8 Zn1 N22 C46 91.0(4) . . . . ?
O4 Zn1 N22 C48 172.4(4) . . . . ?
O1 Zn1 N22 C48 43.6(5) . . . . ?
N8 Zn1 N22 C48 -68.0(4) . . . . ?
O2 C21 O1 Zn1 8.6(6) . . . . ?
C27 C21 O1 Zn1 -170.2(3) . . . . ?
O4 Zn1 O1 C21 -151.1(3) . . . . ?
N22 Zn1 O1 C21 -28.2(4) . . . . ?
N8 Zn1 O1 C21 82.9(3) . . . . ?
O5 C49 O4 Zn1 -5.0(8) . . . . ?
C50 C49 O4 Zn1 174.0(3) . . . . ?
O1 Zn1 O4 C49 -46.3(5) . . . . ?
N22 Zn1 O4 C49 172.9(5) . . . . ?
N8 Zn1 O4 C49 69.4(5) . . . . ?
O7 C54 O6 Zn2 9.5(7) . . . . ?
C55 C54 O6 Zn2 -170.3(3) . . . . ?
O8 Zn2 O6 C54 159.9(4) . . . . ?
N9 Zn2 O6 C54 -54.6(4) 1_754 . . . ?
N1 Zn2 O6 C54 60.5(4) 2_976 . . . ?
O3 C60 O8 Zn2 2.7(6) . . . . ?
C24 C60 O8 Zn2 -175.6(3) . . . . ?
O6 Zn2 O8 C60 107.6(4) . . . . ?
N9 Zn2 O8 C60 -31.9(4) 1_754 . . . ?
N1 Zn2 O8 C60 -149.2(4) 2_976 . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.072

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 156 53 ' '
2 0.017 0.924 0.526 8 5 ' '
3 0.232 0.670 0.526 21 8 ' '
4 0.200 0.806 0.198 7 1 ' '
5 0.768 0.330 0.474 21 8 ' '
6 0.800 0.194 0.802 7 1 ' '
7 0.983 0.076 0.474 8 6 ' '
_platon_squeeze_details          
;
Some residual electron densities, which should be considered as 
peaks from disordered water molecules, did not give a chemical 
meaningful result after a careful refinement. Therefore, the 
contributions of the disordered solvent molecules were removed 
from the diffraction data using the SQUEEZE routine of PLATON 
software and then final refinements were carried out.These 
electron densities account to ca. eight water molecules, which 
are directly added into the final formula, and these molecules 
are further estimated by TGA analysis combining with element 
analysis.
;
####################################################################### 
# 
# 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 1031007'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H20 N8 O4 Zn,1.75DMF,O.5H2O'
_chemical_formula_sum            'C33.25 H33.25 N9.75 O6.25 Zn'
_chemical_formula_weight         734.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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   'C c'
_symmetry_space_group_name_Hall  'C -2yc '

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

_cell_length_a                   17.697(5)
_cell_length_b                   24.072(5)
_cell_length_c                   8.217(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.118(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3498(2)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8444
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9867
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4474
_reflns_number_gt                3364
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
 two carbon atoms (C21, C22) disorder over two positions, the occupancies 
 are set as 0.5(1):0.5(1) for both of them.
;

_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)+(0.0520P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.098(15)
_refine_ls_number_reflns         4474
_refine_ls_number_parameters     374
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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
Zn1 Zn -0.34921(4) 0.13869(2) 0.73069(7) 0.04536(16) Uani 1 1 d . . .
C1 C 0.0146(4) 0.3371(3) 1.0586(8) 0.0563(17) Uani 1 1 d . . .
C2 C -0.0485(3) 0.2950(3) 1.0228(8) 0.0533(16) Uani 1 1 d . . .
C3 C -0.0388(3) 0.2401(3) 1.0409(8) 0.0647(19) Uani 1 1 d . . .
H3 H 0.0076 0.2266 1.0801 0.078 Uiso 1 1 calc R . .
C4 C -0.0974(4) 0.2026(2) 1.0018(9) 0.070(2) Uani 1 1 d . . .
H4 H -0.0895 0.1650 1.0205 0.084 Uiso 1 1 calc R . .
C5 C -0.1634(4) 0.2193(3) 0.9392(8) 0.0561(16) Uani 1 1 d . . .
C6 C -0.1752(4) 0.2766(2) 0.9122(10) 0.072(2) Uani 1 1 d . . .
H6 H -0.2203 0.2892 0.8638 0.086 Uiso 1 1 calc R . .
C7 C -0.1178(3) 0.3143(2) 0.9595(10) 0.069(2) Uani 1 1 d . . .
H7 H -0.1262 0.3523 0.9485 0.083 Uiso 1 1 calc R . .
C8 C -0.2240(3) 0.1793(3) 0.8845(8) 0.0522(16) Uani 1 1 d . . .
C9 C -0.2288(3) 0.0881(3) 0.5314(8) 0.0557(17) Uani 1 1 d . . .
H9 H -0.1964 0.1179 0.5520 0.067 Uiso 1 1 calc R . .
C10 C -0.3251(3) 0.0357(2) 0.5284(6) 0.0567(14) Uani 1 1 d . . .
H10 H -0.3731 0.0216 0.5455 0.068 Uiso 1 1 calc R . .
C11 C -0.2710(3) 0.0093(2) 0.4478(6) 0.0565(14) Uani 1 1 d . . .
H11 H -0.2746 -0.0257 0.4000 0.068 Uiso 1 1 calc R . .
C12 C -0.1387(3) 0.0337(2) 0.3814(7) 0.0436(13) Uani 1 1 d . . .
C13 C -0.0980(4) 0.0752(3) 0.3107(8) 0.0692(18) Uani 1 1 d . . .
H13 H -0.1183 0.1108 0.3023 0.083 Uiso 1 1 calc R . .
C14 C -0.0272(3) 0.0647(3) 0.2522(7) 0.0616(16) Uani 1 1 d . . .
H14 H -0.0014 0.0927 0.1995 0.074 Uiso 1 1 calc R . .
C15 C 0.0039(3) 0.0153(3) 0.2704(7) 0.0588(16) Uani 1 1 d . . .
C16 C -0.0385(4) -0.0288(3) 0.3264(8) 0.0656(17) Uani 1 1 d . . .
H16 H -0.0193 -0.0647 0.3244 0.079 Uiso 1 1 calc R . .
C17 C -0.1078(4) -0.0193(3) 0.3839(8) 0.072(2) Uani 1 1 d . . .
H17 H -0.1352 -0.0486 0.4259 0.087 Uiso 1 1 calc R . .
C18 C 0.0805(3) 0.0025(2) 0.2088(7) 0.0580(15) Uani 1 1 d . A .
C19 C 0.1988(4) 0.0083(3) 0.1559(8) 0.0636(15) Uani 1 1 d . A .
C20 C 0.2766(3) 0.0253(3) 0.1345(8) 0.0644(17) Uani 1 1 d . . .
C21A C 0.3085(8) 0.0788(5) 0.1827(17) 0.056(3) Uiso 0.50 1 d P A 1
H21A H 0.2778 0.1043 0.2337 0.067 Uiso 0.50 1 calc PR A 1
C22A C 0.3818(9) 0.0928(6) 0.1559(18) 0.069(4) Uiso 0.50 1 d P A 1
H22A H 0.4012 0.1274 0.1862 0.082 Uiso 0.50 1 calc PR A 1
C21B C 0.2889(9) 0.0780(6) 0.0974(19) 0.088(4) Uiso 0.50 1 d P A 2
H21B H 0.2489 0.1030 0.0897 0.106 Uiso 0.50 1 calc PR A 2
C22B C 0.3644(9) 0.0960(6) 0.0694(19) 0.085(4) Uiso 0.50 1 d P A 2
H22B H 0.3748 0.1328 0.0439 0.102 Uiso 0.50 1 calc PR A 2
C23 C 0.4255(4) 0.0539(3) 0.0825(9) 0.0663(19) Uani 1 1 d . . .
C24 C 0.4046(4) 0.0018(3) 0.0575(10) 0.082(2) Uani 1 1 d . A .
H24 H 0.4387 -0.0249 0.0242 0.099 Uiso 1 1 calc R . .
C25 C 0.3288(4) -0.0114(3) 0.0834(11) 0.092(3) Uani 1 1 d . A .
H25 H 0.3133 -0.0478 0.0643 0.111 Uiso 1 1 calc R . .
C26 C 0.5288(4) 0.0818(3) -0.0958(7) 0.0552(17) Uani 1 1 d . . .
H26 H 0.5019 0.0759 -0.1936 0.066 Uiso 1 1 calc R A .
C27 C 0.5573(3) 0.0847(3) 0.1616(7) 0.0677(16) Uani 1 1 d . . .
H27 H 0.5553 0.0819 0.2742 0.081 Uiso 1 1 calc R A .
C28 C 0.6166(3) 0.1031(2) 0.0764(7) 0.0626(15) Uani 1 1 d . . .
H28 H 0.6630 0.1149 0.1210 0.075 Uiso 1 1 calc R . .
N1 N -0.2992(3) 0.08593(17) 0.5814(6) 0.0469(12) Uani 1 1 d . . .
N2 N -0.2099(2) 0.04373(18) 0.4496(5) 0.0494(11) Uani 1 1 d . . .
N3 N 0.1006(3) -0.0453(2) 0.1494(7) 0.0858(17) Uani 1 1 d . A .
N4 N 0.1757(3) -0.0413(3) 0.1110(7) 0.0903(18) Uani 1 1 d . . .
N5 N 0.1439(3) 0.03634(16) 0.2106(7) 0.0550(12) Uani 1 1 d . . .
N6 N 0.1483(4) 0.0912(2) 0.2838(6) 0.0851(17) Uani 1 1 d D A .
N7 N 0.5019(3) 0.0712(2) 0.0511(6) 0.0610(13) Uani 1 1 d . A .
N8 N 0.5970(3) 0.1015(2) -0.0847(6) 0.0511(12) Uani 1 1 d . . .
O1 O -0.2792(3) 0.19668(16) 0.8063(6) 0.0660(12) Uani 1 1 d . . .
O2 O -0.2182(3) 0.1302(2) 0.9300(7) 0.0804(17) Uani 1 1 d . . .
O3 O 0.0034(2) 0.38661(17) 1.0380(5) 0.0579(11) Uani 1 1 d . . .
O4 O 0.0718(3) 0.31564(19) 1.1301(7) 0.0792(16) Uani 1 1 d . . .
H6A H 0.137(4) 0.1190(18) 0.217(7) 0.095 Uiso 1 1 d D . .
H6B H 0.162(4) 0.094(3) 0.388(3) 0.095 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.939(4) 4_454 ?
Zn1 O1 1.952(4) . ?
Zn1 N1 1.996(5) . ?
Zn1 N8 2.028(5) 1_456 ?
C1 O3 1.219(7) . ?
C1 O4 1.261(8) . ?
C1 C2 1.528(8) . ?
C2 C3 1.340(8) . ?
C2 C7 1.395(8) . ?
C3 C4 1.403(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.321(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(8) . ?
C5 C8 1.498(9) . ?
C6 C7 1.406(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.223(7) . ?
C8 O2 1.242(7) . ?
C9 N2 1.313(7) . ?
C9 N1 1.327(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(7) . ?
C10 N1 1.360(6) . ?
C10 H10 0.9300 . ?
C11 N2 1.362(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(8) . ?
C12 C17 1.386(8) . ?
C12 N2 1.419(6) . ?
C13 C14 1.382(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.318(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.388(8) . ?
C15 C18 1.496(7) . ?
C16 C17 1.350(8) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N3 1.303(7) . ?
C18 N5 1.386(7) . ?
C19 N5 1.277(8) . ?
C19 N4 1.312(8) . ?
C19 C20 1.454(8) . ?
C20 C21B 1.325(16) . ?
C20 C25 1.355(9) . ?
C20 C21A 1.455(14) . ?
C21A C22A 1.367(18) . ?
C21A H21A 0.9300 . ?
C22A C23 1.369(15) . ?
C22A H22A 0.9300 . ?
C21B C22B 1.43(2) . ?
C21B H21B 0.9300 . ?
C22B C23 1.483(17) . ?
C22B H22B 0.9300 . ?
C23 C24 1.321(10) . ?
C23 N7 1.448(8) . ?
C24 C25 1.402(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 N8 1.297(8) . ?
C26 N7 1.338(7) . ?
C26 H26 0.9300 . ?
C27 N7 1.351(7) . ?
C27 C28 1.357(7) . ?
C27 H27 0.9300 . ?
C28 N8 1.357(7) . ?
C28 H28 0.9300 . ?
N3 N4 1.382(7) . ?
N5 N6 1.452(7) . ?
N6 H6A 0.88(2) . ?
N6 H6B 0.89(2) . ?
N8 Zn1 2.028(5) 1_654 ?
O4 Zn1 1.939(4) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 99.75(18) 4_454 . ?
O4 Zn1 N1 115.3(2) 4_454 . ?
O1 Zn1 N1 111.10(19) . . ?
O4 Zn1 N8 102.6(2) 4_454 1_456 ?
O1 Zn1 N8 112.8(2) . 1_456 ?
N1 Zn1 N8 114.19(18) . 1_456 ?
O3 C1 O4 126.1(6) . . ?
O3 C1 C2 120.5(6) . . ?
O4 C1 C2 112.7(6) . . ?
C3 C2 C7 118.5(6) . . ?
C3 C2 C1 122.9(6) . . ?
C7 C2 C1 118.5(5) . . ?
C2 C3 C4 121.2(5) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.0(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.7(6) . . ?
C4 C5 C8 122.4(6) . . ?
C6 C5 C8 118.8(6) . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C2 C7 C6 120.2(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O1 C8 O2 122.7(6) . . ?
O1 C8 C5 119.1(6) . . ?
O2 C8 C5 118.0(6) . . ?
N2 C9 N1 112.7(5) . . ?
N2 C9 H9 123.7 . . ?
N1 C9 H9 123.7 . . ?
C11 C10 N1 109.9(5) . . ?
C11 C10 H10 125.0 . . ?
N1 C10 H10 125.0 . . ?
C10 C11 N2 106.6(4) . . ?
C10 C11 H11 126.7 . . ?
N2 C11 H11 126.7 . . ?
C13 C12 C17 117.6(5) . . ?
C13 C12 N2 122.0(5) . . ?
C17 C12 N2 120.4(5) . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.4(6) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(6) . . ?
C14 C15 C18 121.8(6) . . ?
C16 C15 C18 117.6(5) . . ?
C17 C16 C15 119.7(6) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C12 120.9(6) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
N3 C18 N5 106.9(5) . . ?
N3 C18 C15 124.8(5) . . ?
N5 C18 C15 128.2(5) . . ?
N5 C19 N4 110.3(6) . . ?
N5 C19 C20 129.1(6) . . ?
N4 C19 C20 120.5(6) . . ?
C21B C20 C25 115.7(9) . . ?
C21B C20 C21A 31.8(7) . . ?
C25 C20 C21A 113.5(7) . . ?
C21B C20 C19 117.4(9) . . ?
C25 C20 C19 121.0(6) . . ?
C21A C20 C19 125.1(7) . . ?
C22A C21A C20 122.4(12) . . ?
C22A C21A H21A 118.8 . . ?
C20 C21A H21A 118.8 . . ?
C21A C22A C23 117.1(13) . . ?
C21A C22A H22A 121.4 . . ?
C23 C22A H22A 121.4 . . ?
C20 C21B C22B 119.3(14) . . ?
C20 C21B H21B 120.3 . . ?
C22B C21B H21B 120.3 . . ?
C21B C22B C23 117.5(12) . . ?
C21B C22B H22B 121.2 . . ?
C23 C22B H22B 121.2 . . ?
C24 C23 C22A 124.0(9) . . ?
C24 C23 N7 120.3(6) . . ?
C22A C23 N7 115.3(9) . . ?
C24 C23 C22B 116.1(8) . . ?
C22A C23 C22B 30.9(6) . . ?
N7 C23 C22B 118.2(8) . . ?
C23 C24 C25 117.1(7) . . ?
C23 C24 H24 121.5 . . ?
C25 C24 H24 121.5 . . ?
C20 C25 C24 124.5(7) . . ?
C20 C25 H25 117.8 . . ?
C24 C25 H25 117.8 . . ?
N8 C26 N7 111.6(6) . . ?
N8 C26 H26 124.2 . . ?
N7 C26 H26 124.2 . . ?
N7 C27 C28 106.7(5) . . ?
N7 C27 H27 126.6 . . ?
C28 C27 H27 126.6 . . ?
N8 C28 C27 108.6(5) . . ?
N8 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
C9 N1 C10 104.2(5) . . ?
C9 N1 Zn1 127.4(4) . . ?
C10 N1 Zn1 127.7(4) . . ?
C9 N2 C11 106.5(5) . . ?
C9 N2 C12 126.0(5) . . ?
C11 N2 C12 127.4(5) . . ?
C18 N3 N4 107.6(5) . . ?
C19 N4 N3 106.9(5) . . ?
C19 N5 C18 108.2(4) . . ?
C19 N5 N6 126.6(6) . . ?
C18 N5 N6 124.7(6) . . ?
N5 N6 H6A 115(4) . . ?
N5 N6 H6B 118(5) . . ?
H6A N6 H6B 126(6) . . ?
C26 N7 C27 106.6(5) . . ?
C26 N7 C23 125.6(6) . . ?
C27 N7 C23 127.5(5) . . ?
C26 N8 C28 106.4(5) . . ?
C26 N8 Zn1 124.7(4) . 1_654 ?
C28 N8 Zn1 127.4(4) . 1_654 ?
C8 O1 Zn1 114.0(4) . . ?
C1 O4 Zn1 121.3(4) . 4 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.225
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.046 0.750 0.027 605 150 ' '
2 0.082 0.250 -0.285 605 150 ' '
_platon_squeeze_details          
;
The residual electron densities from the disorder DMF 
and water molecules were also treated with the SQUEEZE 
routine, which account to ca. seven DMF and 
two water molecules in the unit cell, being directly 
added into the final formula.
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1031008'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 N8 O6 Zn'
_chemical_formula_sum            'C34 H26 N8 O6 Zn'
_chemical_formula_weight         708.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
_symmetry_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                   21.036(5)
_cell_length_b                   7.657(5)
_cell_length_c                   20.088(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.909(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3096(2)
_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       square
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8276
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17447
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         25.16
_reflns_number_total             5531
_reflns_number_gt                3984
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
 One hydrogen atom of the free water molecule has been deleted because of 
 the failure of forming reasonable H-bond network and the missed H atom 
 was directly added into the final formula.
;

_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)+(0.0419P)²+1.3476P] 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         5531
_refine_ls_number_parameters     448
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.695754(18) 0.19455(4) -0.140553(18) 0.03438(13) Uani 1 1 d . . .
C1 C 0.79610(16) -0.0827(4) -0.07925(16) 0.0371(8) Uani 1 1 d . . .
H1 H 0.7655 -0.1471 -0.0641 0.045 Uiso 1 1 calc R . .
C2 C 0.84007(17) 0.1127(4) -0.12805(17) 0.0423(8) Uani 1 1 d . . .
H2 H 0.8451 0.2103 -0.1536 0.051 Uiso 1 1 calc R . .
C3 C 0.88902(17) 0.0010(4) -0.09694(18) 0.0457(9) Uani 1 1 d . . .
H3 H 0.9333 0.0073 -0.0964 0.055 Uiso 1 1 calc R . .
C4 C 0.94013(16) -0.2025(4) 0.04299(17) 0.0402(8) Uani 1 1 d . . .
H4 H 0.9475 -0.0840 0.0520 0.048 Uiso 1 1 calc R . .
C5 C 0.89596(15) -0.2576(4) -0.01856(16) 0.0328(7) Uani 1 1 d . . .
C6 C 0.88466(16) -0.4320(4) -0.03371(16) 0.0365(8) Uani 1 1 d . . .
H6 H 0.8550 -0.4676 -0.0755 0.044 Uiso 1 1 calc R . .
C7 C 0.91858(16) -0.5531(4) 0.01487(16) 0.0370(8) Uani 1 1 d . . .
H7 H 0.9118 -0.6716 0.0052 0.044 Uiso 1 1 calc R . .
C8 C 0.96260(15) -0.5014(4) 0.07785(15) 0.0309(7) Uani 1 1 d . . .
C9 C 0.97316(16) -0.3245(4) 0.09092(17) 0.0400(8) Uani 1 1 d . . .
H9 H 1.0029 -0.2878 0.1325 0.048 Uiso 1 1 calc R . .
C10 C 0.99180(15) -0.6364(4) 0.12972(15) 0.0326(7) Uani 1 1 d . . .
C11 C 1.05304(17) -0.7766(4) 0.22112(15) 0.0345(7) Uani 1 1 d . . .
C12 C 1.10714(16) -0.8263(4) 0.28283(16) 0.0372(8) Uani 1 1 d . . .
C13 C 1.1425(2) -0.7073(4) 0.33140(17) 0.0490(10) Uani 1 1 d . . .
H13 H 1.1333 -0.5888 0.3245 0.059 Uiso 1 1 calc R . .
C14 C 1.19122(19) -0.7614(4) 0.38994(17) 0.0454(9) Uani 1 1 d . . .
H14 H 1.2151 -0.6798 0.4218 0.054 Uiso 1 1 calc R . .
C15 C 1.20428(16) -0.9374(4) 0.40095(15) 0.0354(8) Uani 1 1 d . . .
C16 C 1.17057(16) -1.0585(4) 0.35321(16) 0.0387(8) Uani 1 1 d . . .
H16 H 1.1802 -1.1768 0.3602 0.046 Uiso 1 1 calc R . .
C17 C 1.12209(16) -1.0023(4) 0.29457(16) 0.0379(8) Uani 1 1 d . . .
H17 H 1.0990 -1.0842 0.2623 0.046 Uiso 1 1 calc R . .
C18 C 0.61449(17) -0.0266(4) -0.10195(19) 0.0394(8) Uani 1 1 d . . .
C19 C 0.55555(16) -0.1380(4) -0.10616(16) 0.0341(7) Uani 1 1 d . . .
C20 C 0.53380(18) -0.1652(4) -0.04828(18) 0.0468(9) Uani 1 1 d . . .
H20 H 0.5566 -0.1134 -0.0062 0.056 Uiso 1 1 calc R . .
C21 C 0.4794(2) -0.2668(5) -0.05166(19) 0.0535(10) Uani 1 1 d . . .
H21 H 0.4648 -0.2828 -0.0126 0.064 Uiso 1 1 calc R . .
C22 C 0.44625(17) -0.3453(4) -0.11437(19) 0.0451(9) Uani 1 1 d . . .
C23 C 0.46681(16) -0.3250(4) -0.17247(17) 0.0405(8) Uani 1 1 d . . .
H23 H 0.4449 -0.3816 -0.2137 0.049 Uiso 1 1 calc R . .
C24 C 0.52064(16) -0.2190(4) -0.16855(16) 0.0373(8) Uani 1 1 d . . .
H24 H 0.5341 -0.2007 -0.2082 0.045 Uiso 1 1 calc R . .
C25 C 0.3676(2) -0.5752(5) -0.15940(19) 0.0494(10) Uani 1 1 d . . .
C26 C 0.40605(19) -0.7214(5) -0.15497(19) 0.0565(10) Uani 1 1 d . . .
H26 H 0.4493 -0.7230 -0.1256 0.068 Uiso 1 1 calc R . .
C27 C 0.37999(18) -0.8671(4) -0.19464(17) 0.0455(9) Uani 1 1 d . . .
H27 H 0.4060 -0.9664 -0.1923 0.055 Uiso 1 1 calc R . .
C28 C 0.31533(16) -0.8647(4) -0.23769(15) 0.0322(7) Uani 1 1 d . . .
C29 C 0.27792(17) -0.7140(4) -0.24208(17) 0.0399(8) Uani 1 1 d . . .
H29 H 0.2346 -0.7109 -0.2713 0.048 Uiso 1 1 calc R . .
C30 C 0.30434(19) -0.5687(4) -0.20351(19) 0.0493(10) Uani 1 1 d . . .
H30 H 0.2794 -0.4669 -0.2074 0.059 Uiso 1 1 calc R . .
C31 C 0.28504(17) -1.0213(4) -0.28015(15) 0.0367(8) Uani 1 1 d . . .
C32 C 1.24702(17) -1.1309(4) 0.50254(16) 0.0375(8) Uani 1 1 d . . .
H32 H 1.2135 -1.2141 0.4892 0.045 Uiso 1 1 calc R . .
C33 C 1.33344(19) -0.9916(5) 0.55988(19) 0.0517(10) Uani 1 1 d . . .
H33 H 1.3715 -0.9606 0.5949 0.062 Uiso 1 1 calc R . .
C34 C 1.30836(18) -0.9027(5) 0.50080(18) 0.0495(9) Uani 1 1 d . . .
H34 H 1.3254 -0.8009 0.4874 0.059 Uiso 1 1 calc R . .
N1 N 0.78174(13) 0.0619(3) -0.11673(13) 0.0353(6) Uani 1 1 d . . .
N2 N 0.86032(13) -0.1242(3) -0.06608(13) 0.0328(6) Uani 1 1 d . . .
N3 N 0.96455(14) -0.7914(3) 0.13091(13) 0.0409(7) Uani 1 1 d . . .
N4 N 1.00363(15) -0.8795(3) 0.18897(14) 0.0434(7) Uani 1 1 d . . .
N5 N 1.04747(13) -0.6214(3) 0.18559(12) 0.0322(6) Uani 1 1 d . . .
N6 N 1.08954(16) -0.4738(4) 0.19986(16) 0.0457(8) Uani 1 1 d . . .
N7 N 1.25234(13) -0.9916(3) 0.46377(13) 0.0360(6) Uani 1 1 d . . .
N8 N 1.29474(13) -1.1354(3) 0.56139(13) 0.0369(6) Uani 1 1 d . . .
O1 O 0.61988(12) 0.0389(3) -0.15806(12) 0.0482(6) Uani 1 1 d . . .
O2 O 0.65658(12) -0.0045(3) -0.04427(12) 0.0535(7) Uani 1 1 d . . .
O1W O 0.71443(17) 0.1062(4) 0.09637(16) 0.0901(10) Uani 1 1 d . . .
H1W H 0.6982 0.0704 0.0547 0.108 Uiso 1 1 d R . .
O3 O 0.22501(12) -1.0216(3) -0.31213(13) 0.0543(7) Uani 1 1 d . . .
O4 O 0.32462(12) -1.1468(3) -0.28047(11) 0.0463(6) Uani 1 1 d . . .
O5 O 0.38902(14) -0.4345(4) -0.11478(15) 0.0775(10) Uani 1 1 d . . .
H6A H 1.135(2) -0.508(6) 0.202(2) 0.093 Uiso 1 1 d . . .
H6B H 1.090(2) -0.431(6) 0.241(2) 0.093 Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.940(2) . ?
Zn1 O4 1.945(2) 2_664 ?
Zn1 N1 2.007(3) . ?
Zn1 N8 2.020(3) 2_765 ?
C1 N1 1.324(4) . ?
C1 N2 1.337(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.345(4) . ?
C2 N1 1.368(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.373(4) . ?
C3 H3 0.9300 . ?
C4 C9 1.376(4) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(4) . ?
C5 N2 1.449(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(4) . ?
C8 C10 1.470(4) . ?
C9 H9 0.9300 . ?
C10 N3 1.321(4) . ?
C10 N5 1.371(4) . ?
C11 N4 1.315(4) . ?
C11 N5 1.373(4) . ?
C11 C12 1.468(4) . ?
C12 C13 1.383(4) . ?
C12 C17 1.389(4) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(4) . ?
C15 N7 1.430(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 O2 1.248(4) . ?
C18 O1 1.269(4) . ?
C18 C19 1.487(4) . ?
C19 C20 1.383(5) . ?
C19 C24 1.400(4) . ?
C20 C21 1.370(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(4) . ?
C22 O5 1.382(4) . ?
C23 C24 1.377(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.368(5) . ?
C25 C26 1.369(5) . ?
C25 O5 1.390(4) . ?
C26 C27 1.388(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.383(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.385(4) . ?
C28 C31 1.502(4) . ?
C29 C30 1.377(4) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 O3 1.239(4) . ?
C31 O4 1.273(4) . ?
C32 N8 1.310(4) . ?
C32 N7 1.345(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.336(5) . ?
C33 N8 1.375(4) . ?
C33 H33 0.9300 . ?
C34 N7 1.377(4) . ?
C34 H34 0.9300 . ?
N3 N4 1.391(3) . ?
N5 N6 1.412(4) . ?
N6 H6A 0.97(5) . ?
N6 H6B 0.88(4) . ?
N8 Zn1 2.020(3) 2_735 ?
O1W H1W 0.8522 . ?
O4 Zn1 1.945(2) 2_634 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 105.15(10) . 2_664 ?
O1 Zn1 N1 111.67(11) . . ?
O4 Zn1 N1 118.70(11) 2_664 . ?
O1 Zn1 N8 115.25(11) . 2_765 ?
O4 Zn1 N8 100.80(11) 2_664 2_765 ?
N1 Zn1 N8 105.21(11) . 2_765 ?
N1 C1 N2 111.2(3) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C3 C2 N1 110.2(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 121.6(3) . . ?
C6 C5 N2 121.0(3) . . ?
C4 C5 N2 117.4(3) . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C10 122.9(3) . . ?
C7 C8 C10 118.4(3) . . ?
C4 C9 C8 120.7(3) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 H9 119.6 . . ?
N3 C10 N5 109.4(3) . . ?
N3 C10 C8 123.4(3) . . ?
N5 C10 C8 127.1(3) . . ?
N4 C11 N5 109.1(3) . . ?
N4 C11 C12 124.6(3) . . ?
N5 C11 C12 126.2(3) . . ?
C13 C12 C17 118.1(3) . . ?
C13 C12 C11 123.4(3) . . ?
C17 C12 C11 118.5(3) . . ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 N7 120.6(3) . . ?
C14 C15 N7 118.8(3) . . ?
C15 C16 C17 119.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C16 C17 C12 121.4(3) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
O2 C18 O1 123.3(3) . . ?
O2 C18 C19 119.0(3) . . ?
O1 C18 C19 117.7(3) . . ?
C20 C19 C24 118.1(3) . . ?
C20 C19 C18 120.8(3) . . ?
C24 C19 C18 121.1(3) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
C23 C22 O5 122.9(3) . . ?
C23 C22 C21 121.8(3) . . ?
O5 C22 C21 115.2(3) . . ?
C22 C23 C24 118.5(3) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C23 C24 C19 121.4(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C30 C25 C26 121.2(3) . . ?
C30 C25 O5 117.5(4) . . ?
C26 C25 O5 121.1(4) . . ?
C25 C26 C27 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 C31 121.5(3) . . ?
C29 C28 C31 119.3(3) . . ?
C30 C29 C28 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C25 C30 C29 119.5(3) . . ?
C25 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
O3 C31 O4 124.4(3) . . ?
O3 C31 C28 119.8(3) . . ?
O4 C31 C28 115.8(3) . . ?
N8 C32 N7 111.9(3) . . ?
N8 C32 H32 124.1 . . ?
N7 C32 H32 124.1 . . ?
C34 C33 N8 110.1(3) . . ?
C34 C33 H33 124.9 . . ?
N8 C33 H33 124.9 . . ?
C33 C34 N7 106.4(3) . . ?
C33 C34 H34 126.8 . . ?
N7 C34 H34 126.8 . . ?
C1 N1 C2 105.4(3) . . ?
C1 N1 Zn1 126.8(2) . . ?
C2 N1 Zn1 127.3(2) . . ?
C1 N2 C3 107.3(3) . . ?
C1 N2 C5 126.7(3) . . ?
C3 N2 C5 125.3(3) . . ?
C10 N3 N4 107.3(3) . . ?
C11 N4 N3 108.1(2) . . ?
C10 N5 C11 106.0(3) . . ?
C10 N5 N6 124.7(2) . . ?
C11 N5 N6 129.3(3) . . ?
N5 N6 H6A 110(3) . . ?
N5 N6 H6B 109(3) . . ?
H6A N6 H6B 108(4) . . ?
C32 N7 C34 106.4(3) . . ?
C32 N7 C15 125.8(3) . . ?
C34 N7 C15 127.4(3) . . ?
C32 N8 C33 105.2(3) . . ?
C32 N8 Zn1 127.0(2) . 2_735 ?
C33 N8 Zn1 127.6(2) . 2_735 ?
C18 O1 Zn1 111.3(2) . . ?
C31 O4 Zn1 119.1(2) . 2_634 ?
C22 O5 C25 120.4(3) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.267
_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_5
_database_code_depnum_ccdc_archive 'CCDC 1031009'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Co N8 O6'
_chemical_formula_sum            'C34 H26 Co N8 O6'
_chemical_formula_weight         701.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
_symmetry_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                   21.082(5)
_cell_length_b                   7.603(5)
_cell_length_c                   20.045(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 106.323(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3083(2)
_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       square
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1444
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8708
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17187
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5432
_reflns_number_gt                3492
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
 One hydrogen atom of the free water molecule has been deleted because of 
 the failure of forming reasonable H-bond network and the missed H atom 
 was directly added into the final formula.
;

_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)+(0.0446P)²+1.0551P] 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         5432
_refine_ls_number_parameters     445
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1115
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.19504(2) 0.19461(6) -0.13830(2) 0.03324(15) Uani 1 1 d . . .
C1 C 0.29624(18) -0.0877(5) -0.07855(18) 0.0378(9) Uani 1 1 d . . .
H1 H 0.2663 -0.1548 -0.0631 0.045 Uiso 1 1 calc R . .
C2 C 0.33832(18) 0.1128(5) -0.12720(19) 0.0403(9) Uani 1 1 d . . .
H2 H 0.3428 0.2125 -0.1524 0.048 Uiso 1 1 calc R . .
C3 C 0.38754(19) 0.0022(5) -0.0970(2) 0.0441(10) Uani 1 1 d . . .
H3 H 0.4315 0.0114 -0.0970 0.053 Uiso 1 1 calc R . .
C4 C 0.39645(17) -0.2597(4) -0.01873(18) 0.0316(8) Uani 1 1 d . . .
C5 C 0.44115(18) -0.2043(5) 0.04142(19) 0.0407(9) Uani 1 1 d . . .
H5 H 0.4491 -0.0848 0.0497 0.049 Uiso 1 1 calc R . .
C6 C 0.47422(17) -0.3261(4) 0.08955(19) 0.0391(9) Uani 1 1 d . . .
H6 H 0.5044 -0.2885 0.1304 0.047 Uiso 1 1 calc R . .
C7 C 0.46280(16) -0.5040(4) 0.07747(18) 0.0305(8) Uani 1 1 d . . .
C8 C 0.41805(17) -0.5570(5) 0.01535(19) 0.0370(9) Uani 1 1 d . . .
H8 H 0.4108 -0.6763 0.0062 0.044 Uiso 1 1 calc R . .
C9 C 0.38437(17) -0.4355(4) -0.03280(18) 0.0331(8) Uani 1 1 d . . .
H9 H 0.3542 -0.4717 -0.0739 0.040 Uiso 1 1 calc R . .
C10 C 0.49143(17) -0.6396(4) 0.12954(18) 0.0321(8) Uani 1 1 d . . .
C11 C 0.55217(18) -0.7798(4) 0.22025(18) 0.0340(8) Uani 1 1 d . . .
C12 C 0.60563(17) -0.8282(4) 0.28202(18) 0.0345(8) Uani 1 1 d . . .
C13 C 0.62211(18) -1.0053(5) 0.29346(19) 0.0376(9) Uani 1 1 d . . .
H13 H 0.6002 -1.0883 0.2611 0.045 Uiso 1 1 calc R . .
C14 C 0.67032(18) -1.0602(5) 0.35185(19) 0.0379(9) Uani 1 1 d . . .
H14 H 0.6807 -1.1788 0.3590 0.046 Uiso 1 1 calc R . .
C15 C 0.70270(17) -0.9362(4) 0.39931(18) 0.0343(9) Uani 1 1 d . . .
C16 C 0.6877(2) -0.7609(5) 0.38879(19) 0.0442(10) Uani 1 1 d . . .
H16 H 0.7103 -0.6780 0.4209 0.053 Uiso 1 1 calc R . .
C17 C 0.6394(2) -0.7081(5) 0.33092(19) 0.0460(10) Uani 1 1 d . . .
H17 H 0.6291 -0.5892 0.3245 0.055 Uiso 1 1 calc R . .
C18 C 0.74678(18) -1.1310(4) 0.50081(19) 0.0366(9) Uani 1 1 d . . .
H18 H 0.7143 -1.2171 0.4878 0.044 Uiso 1 1 calc R . .
C20 C 0.8317(2) -0.9839(5) 0.5577(2) 0.0475(10) Uani 1 1 d . . .
H20 H 0.8693 -0.9502 0.5922 0.057 Uiso 1 1 calc R . .
C21 C 0.80527(19) -0.8954(5) 0.4982(2) 0.0448(10) Uani 1 1 d . . .
H21 H 0.8208 -0.7910 0.4844 0.054 Uiso 1 1 calc R . .
C22 C 0.21659(19) 0.4839(5) -0.21862(18) 0.0370(9) Uani 1 1 d . . .
C23 C 0.18472(17) 0.6372(4) -0.26282(18) 0.0323(8) Uani 1 1 d . . .
C24 C 0.21991(19) 0.7919(5) -0.26078(19) 0.0411(9) Uani 1 1 d . . .
H24 H 0.2628 0.8001 -0.2318 0.049 Uiso 1 1 calc R . .
C25 C 0.1919(2) 0.9341(5) -0.3013(2) 0.0526(12) Uani 1 1 d . . .
H25 H 0.2154 1.0386 -0.2991 0.063 Uiso 1 1 calc R . .
C26 C 0.1296(2) 0.9192(6) -0.3444(2) 0.0529(12) Uani 1 1 d . . .
C27 C 0.0930(2) 0.7697(6) -0.3466(2) 0.0584(12) Uani 1 1 d . . .
H27 H 0.0501 0.7628 -0.3759 0.070 Uiso 1 1 calc R . .
C28 C 0.12063(19) 0.6289(5) -0.3047(2) 0.0460(10) Uani 1 1 d . . .
H28 H 0.0957 0.5278 -0.3049 0.055 Uiso 1 1 calc R . .
C29 C 0.05103(19) 1.1498(5) -0.3888(2) 0.0473(11) Uani 1 1 d . . .
C30 C 0.03299(18) 1.1719(5) -0.3285(2) 0.0423(10) Uani 1 1 d . . .
H30 H 0.0558 1.1152 -0.2877 0.051 Uiso 1 1 calc R . .
C31 C -0.01976(18) 1.2803(4) -0.33030(19) 0.0385(9) Uani 1 1 d . . .
H31 H -0.0321 1.2982 -0.2898 0.046 Uiso 1 1 calc R . .
C32 C -0.05477(17) 1.3631(4) -0.39062(19) 0.0340(9) Uani 1 1 d . . .
C33 C -0.03594(19) 1.3351(5) -0.4507(2) 0.0453(10) Uani 1 1 d . . .
H33 H -0.0597 1.3876 -0.4921 0.054 Uiso 1 1 calc R . .
C34 C 0.0176(2) 1.2301(5) -0.4496(2) 0.0523(11) Uani 1 1 d . . .
H34 H 0.0309 1.2140 -0.4897 0.063 Uiso 1 1 calc R . .
C35 C -0.11263(19) 1.4758(4) -0.3928(2) 0.0396(9) Uani 1 1 d . . .
N1 N 0.28061(14) 0.0578(3) -0.11555(15) 0.0347(7) Uani 1 1 d . . .
N2 N 0.36029(14) -0.1271(3) -0.06603(14) 0.0326(7) Uani 1 1 d . . .
N3 N 0.46415(15) -0.7959(4) 0.13110(15) 0.0407(7) Uani 1 1 d . . .
N4 N 0.50303(15) -0.8839(4) 0.18902(16) 0.0412(8) Uani 1 1 d . . .
N5 N 0.54680(14) -0.6250(3) 0.18470(15) 0.0316(7) Uani 1 1 d . . .
N6 N 0.58889(15) -0.4775(4) 0.19783(16) 0.0467(8) Uani 1 1 d . . .
H6A H 0.6370 -0.5090 0.2041 0.056 Uiso 1 1 d R . .
H6B H 0.5906 -0.4329 0.2368 0.056 Uiso 1 1 d R . .
N7 N 0.75104(14) -0.9894(4) 0.46192(15) 0.0351(7) Uani 1 1 d . . .
N8 N 0.79457(14) -1.1320(4) 0.55956(15) 0.0355(7) Uani 1 1 d . . .
O1 O 0.17876(13) 0.3542(3) -0.21724(13) 0.0454(7) Uani 1 1 d . . .
O2 O 0.27609(13) 0.4899(3) -0.18655(14) 0.0550(8) Uani 1 1 d . . .
O1W O -0.2114(2) 1.5964(6) -0.5918(2) 0.1005(12) Uani 1 1 d D . .
H1W H -0.180(2) 1.569(8) -0.557(2) 0.121 Uiso 1 1 d D . .
O3 O 0.10646(16) 1.0558(4) -0.39143(17) 0.0865(12) Uani 1 1 d . . .
O4 O -0.15706(13) 1.4995(3) -0.44792(14) 0.0523(7) Uani 1 1 d . . .
O5 O -0.11608(13) 1.5455(3) -0.33641(14) 0.0505(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.947(2) . ?
Co1 O5 1.959(3) 2_534 ?
Co1 N8 2.021(3) 2_665 ?
Co1 N1 2.020(3) . ?
C1 N1 1.322(4) . ?
C1 N2 1.336(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.341(5) . ?
C2 N1 1.367(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(5) . ?
C4 C9 1.375(4) . ?
C4 N2 1.446(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(5) . ?
C7 C10 1.471(5) . ?
C8 C9 1.380(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N3 1.324(4) . ?
C10 N5 1.368(4) . ?
C11 N4 1.314(4) . ?
C11 N5 1.364(4) . ?
C11 C12 1.468(5) . ?
C12 C17 1.382(5) . ?
C12 C13 1.393(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.373(5) . ?
C15 N7 1.434(4) . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 N8 1.317(4) . ?
C18 N7 1.347(4) . ?
C18 H18 0.9300 . ?
C20 C21 1.346(5) . ?
C20 N8 1.377(4) . ?
C20 H20 0.9300 . ?
C21 N7 1.371(4) . ?
C21 H21 0.9300 . ?
C22 O2 1.239(4) . ?
C22 O1 1.273(4) . ?
C22 C23 1.504(5) . ?
C23 C28 1.378(5) . ?
C23 C24 1.385(5) . ?
C24 C25 1.381(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.368(6) . ?
C26 O3 1.396(4) . ?
C27 C28 1.385(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.368(5) . ?
C29 C30 1.376(5) . ?
C29 O3 1.383(4) . ?
C30 C31 1.376(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(5) . ?
C32 C35 1.481(5) . ?
C33 C34 1.378(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O4 1.244(4) . ?
C35 O5 1.269(4) . ?
N3 N4 1.390(4) . ?
N5 N6 1.408(4) . ?
N6 H6A 1.0150 . ?
N6 H6B 0.8433 . ?
N8 Co1 2.021(3) 2_635 ?
O1W H1W 0.85(2) . ?
O5 Co1 1.960(3) 2_564 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 101.98(11) . 2_534 ?
O1 Co1 N8 100.59(11) . 2_665 ?
O5 Co1 N8 118.51(11) 2_534 2_665 ?
O1 Co1 N1 116.53(11) . . ?
O5 Co1 N1 113.60(12) 2_534 . ?
N8 Co1 N1 105.41(12) 2_665 . ?
N1 C1 N2 111.9(3) . . ?
N1 C1 H1 124.1 . . ?
N2 C1 H1 124.1 . . ?
C3 C2 N1 110.1(3) . . ?
C3 C2 H2 124.9 . . ?
N1 C2 H2 124.9 . . ?
C2 C3 N2 106.5(3) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C9 121.4(3) . . ?
C5 C4 N2 117.9(3) . . ?
C9 C4 N2 120.7(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C10 123.0(3) . . ?
C8 C7 C10 118.1(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C9 C8 118.6(3) . . ?
C4 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C10 N5 109.4(3) . . ?
N3 C10 C7 123.5(3) . . ?
N5 C10 C7 127.1(3) . . ?
N4 C11 N5 109.4(3) . . ?
N4 C11 C12 124.5(3) . . ?
N5 C11 C12 126.0(3) . . ?
C17 C12 C13 117.8(3) . . ?
C17 C12 C11 123.6(3) . . ?
C13 C12 C11 118.5(3) . . ?
C14 C13 C12 121.4(3) . . ?
C14 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C13 118.9(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 N7 119.0(3) . . ?
C14 C15 N7 120.3(3) . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 121.2(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
N8 C18 N7 111.3(3) . . ?
N8 C18 H18 124.3 . . ?
N7 C18 H18 124.3 . . ?
C21 C20 N8 109.7(3) . . ?
C21 C20 H20 125.2 . . ?
N8 C20 H20 125.2 . . ?
C20 C21 N7 106.5(3) . . ?
C20 C21 H21 126.7 . . ?
N7 C21 H21 126.7 . . ?
O2 C22 O1 124.5(3) . . ?
O2 C22 C23 119.8(3) . . ?
O1 C22 C23 115.7(3) . . ?
C28 C23 C24 118.9(3) . . ?
C28 C23 C22 121.5(3) . . ?
C24 C23 C22 119.6(3) . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 121.8(4) . . ?
C25 C26 O3 117.3(4) . . ?
C27 C26 O3 120.6(4) . . ?
C26 C27 C28 119.0(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C23 C28 C27 120.5(4) . . ?
C23 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C34 C29 C30 121.9(3) . . ?
C34 C29 O3 115.2(4) . . ?
C30 C29 O3 122.8(3) . . ?
C31 C30 C29 118.1(3) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 121.7(3) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 118.6(3) . . ?
C31 C32 C35 121.6(3) . . ?
C33 C32 C35 119.8(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C29 C34 C33 119.2(4) . . ?
C29 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
O4 C35 O5 120.9(3) . . ?
O4 C35 C32 121.2(4) . . ?
O5 C35 C32 117.9(3) . . ?
C1 N1 C2 105.0(3) . . ?
C1 N1 Co1 128.6(2) . . ?
C2 N1 Co1 125.8(2) . . ?
C1 N2 C3 106.5(3) . . ?
C1 N2 C4 126.7(3) . . ?
C3 N2 C4 125.9(3) . . ?
C10 N3 N4 107.1(3) . . ?
C11 N4 N3 108.0(3) . . ?
C11 N5 C10 106.2(3) . . ?
C11 N5 N6 129.4(3) . . ?
C10 N5 N6 124.5(3) . . ?
N5 N6 H6A 113.0 . . ?
N5 N6 H6B 110.8 . . ?
H6A N6 H6B 101.4 . . ?
C18 N7 C21 106.9(3) . . ?
C18 N7 C15 125.8(3) . . ?
C21 N7 C15 126.8(3) . . ?
C18 N8 C20 105.6(3) . . ?
C18 N8 Co1 126.1(2) . 2_635 ?
C20 N8 Co1 128.1(2) . 2_635 ?
C22 O1 Co1 122.1(2) . . ?
C29 O3 C26 119.8(3) . . ?
C35 O5 Co1 105.6(2) . 2_564 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1031010'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H25 Cd N10 O6'
_chemical_formula_sum            'C27 H25 Cd N10 O6'
_chemical_formula_weight         697.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
_symmetry_space_group_name_Hall  '-P 1 '

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

_cell_length_a                   8.534(5)
_cell_length_b                   9.108(5)
_cell_length_c                   19.640(5)
_cell_angle_alpha                95.412(5)
_cell_angle_beta                 99.680(5)
_cell_angle_gamma                107.109(5)
_cell_volume                     1421.4(12)
_cell_formula_units_Z            2
_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          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             706
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8321
_exptl_absorpt_correction_T_max  0.8650
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8180
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         25.06
_reflns_number_total             5007
_reflns_number_gt                4339
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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.
 command 'SIMU' was used to restrain the thermal factors of atoms in the 
 free DMF molecule
;

_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)+(0.0747P)²+1.2283P] 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         5007
_refine_ls_number_parameters     397
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1253
_refine_ls_wR_factor_gt          0.1103
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.096
_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 0.34274(4) 0.37288(4) 0.304405(15) 0.03138(14) Uani 1 1 d . . .
C1 C 0.4165(5) 0.1833(6) 0.3947(2) 0.0345(10) Uani 1 1 d . G .
C2 C 0.4567(5) 0.0861(5) 0.4491(2) 0.0309(9) Uani 1 1 d . . .
C3 C 0.5154(6) -0.0366(6) 0.4318(2) 0.0371(10) Uani 1 1 d . . .
H3 H 0.5253 -0.0618 0.3860 0.045 Uiso 1 1 calc R . .
C4 C 0.4406(6) 0.1220(6) 0.5174(2) 0.0374(10) Uani 1 1 d . . .
H4 H 0.4004 0.2034 0.5291 0.045 Uiso 1 1 calc R . .
C9 C 0.3517(6) 0.2491(6) 0.1466(2) 0.0411(11) Uani 1 1 d . . .
H9 H 0.2400 0.1891 0.1407 0.049 Uiso 1 1 calc R A 2
C10 C 0.6008(7) 0.3487(7) 0.1261(3) 0.0563(16) Uani 1 1 d . . .
H10 H 0.6927 0.3722 0.1048 0.068 Uiso 1 1 calc R B 2
C11 C 0.3818(6) 0.1643(6) 0.0279(2) 0.0419(12) Uani 1 1 d . . .
C12 C -0.4444(6) -0.2228(7) 0.0273(3) 0.0503(14) Uani 1 1 d . . .
H12 H -0.5319 -0.3159 0.0198 0.060 Uiso 1 1 calc R . .
C13 C -0.3761(6) -0.1419(7) 0.0944(3) 0.0517(14) Uani 1 1 d . . .
H13 H -0.4186 -0.1813 0.1319 0.062 Uiso 1 1 calc R . .
C14 C -0.2470(6) -0.0050(6) 0.1062(2) 0.0395(11) Uani 1 1 d . G .
C15 C -0.1892(7) 0.0543(7) 0.0491(3) 0.0526(14) Uani 1 1 d . . .
H15 H -0.1035 0.1485 0.0562 0.063 Uiso 1 1 calc R . .
C16 C -0.0787(5) 0.1711(5) 0.2871(2) 0.0312(9) Uani 1 1 d . . .
C17 C -0.1534(6) 0.0765(6) 0.1762(2) 0.0373(11) Uani 1 1 d . . .
C18 C -0.0912(5) 0.2157(5) 0.3598(2) 0.0289(9) Uani 1 1 d . G .
C19 C -0.1819(5) 0.3150(5) 0.3727(2) 0.0312(9) Uani 1 1 d . . .
H19 H -0.2344 0.3515 0.3357 0.037 Uiso 1 1 calc R G .
C20 C -0.1951(5) 0.3601(5) 0.4398(2) 0.0293(9) Uani 1 1 d . G .
H20 H -0.2547 0.4283 0.4480 0.035 Uiso 1 1 calc R . .
C21 C -0.1201(5) 0.3044(5) 0.4949(2) 0.0256(9) Uani 1 1 d . . .
C22 C -0.0255(6) 0.2074(5) 0.4831(2) 0.0334(10) Uani 1 1 d . G .
H22 H 0.0284 0.1726 0.5204 0.040 Uiso 1 1 calc R . .
C23 C -0.0120(6) 0.1628(5) 0.4153(2) 0.0337(10) Uani 1 1 d . . .
H23 H 0.0505 0.0972 0.4071 0.040 Uiso 1 1 calc R G .
C24 C 0.0637(7) 0.6846(6) 0.3746(2) 0.0431(12) Uani 1 1 d . . .
H24 H -0.0087 0.7436 0.3696 0.052 Uiso 1 1 calc R . .
C25 C 0.1150(7) 0.6151(7) 0.3231(2) 0.0485(13) Uani 1 1 d . . .
H25 H 0.0825 0.6178 0.2758 0.058 Uiso 1 1 calc R C 2
C26 C 0.2312(6) 0.5620(5) 0.4183(2) 0.0321(9) Uani 1 1 d . . .
H26 H 0.2936 0.5212 0.4504 0.038 Uiso 1 1 calc R D 2
C27 C 0.5963(6) 0.4043(7) 0.1916(2) 0.0490(13) Uani 1 1 d . G .
H27 H 0.6865 0.4742 0.2235 0.059 Uiso 1 1 calc R E 2
C28 C 0.2571(7) 0.0243(7) 0.0173(3) 0.0570(15) Uani 1 1 d . . .
H28 H 0.2186 -0.0172 0.0551 0.068 Uiso 1 1 calc R . .
C29 C -0.0481(12) -0.3190(14) 0.0967(7) 0.125(2) Uani 1 1 d U F 2
H29 H -0.1151 -0.3105 0.1312 0.150 Uiso 1 1 d R F 2
C30 C 0.2047(15) -0.1766(14) 0.1787(7) 0.157(5) Uani 1 1 d U F 2
H30A H 0.3090 -0.1902 0.1989 0.235 Uiso 1 1 calc R F 2
H30B H 0.1481 -0.1565 0.2151 0.235 Uiso 1 1 calc R F 2
H30C H 0.2259 -0.0904 0.1532 0.235 Uiso 1 1 calc R F 2
C31 C 0.159(2) -0.4496(18) 0.1248(7) 0.186(7) Uani 1 1 d U F 2
H31A H 0.0772 -0.5343 0.0927 0.278 Uiso 1 1 calc R F 2
H31B H 0.1787 -0.4812 0.1699 0.278 Uiso 1 1 calc R F 2
H31C H 0.2613 -0.4206 0.1081 0.278 Uiso 1 1 calc R F 2
N1 N 0.4389(5) 0.3423(5) 0.20409(19) 0.0388(9) Uani 1 1 d . G 2
N2 N 0.4429(5) 0.2506(5) 0.09730(19) 0.0431(10) Uani 1 1 d . G 2
N3 N 0.0559(5) 0.2065(5) 0.26044(19) 0.0413(10) Uani 1 1 d . G 2
N4 N 0.0090(5) 0.1456(5) 0.1900(2) 0.0474(11) Uani 1 1 d . G 2
N5 N -0.2134(4) 0.0899(4) 0.23572(18) 0.0314(8) Uani 1 1 d . G 2
N6 N -0.3839(4) 0.0274(5) 0.23956(19) 0.0371(9) Uani 1 1 d . G 2
H6A H -0.4031 -0.0566 0.2607 0.045 Uiso 1 1 d R G 2
H6B H -0.4067 0.0961 0.2668 0.045 Uiso 1 1 d R G 2
N7 N -0.1394(4) 0.3489(4) 0.56382(17) 0.0272(7) Uani 1 1 d . . 2
N8 N 0.2229(5) 0.5391(4) 0.35091(18) 0.0337(8) Uani 1 1 d . G 2
N9 N 0.6228(5) 0.6899(5) 0.3169(2) 0.0437(10) Uani 1 1 d . G 2
N10 N 0.0975(9) -0.3205(11) 0.1303(5) 0.123(2) Uani 1 1 d U F 2
O1 O 0.4157(4) 0.1428(4) 0.33228(17) 0.0450(8) Uani 1 1 d . G 2
O2 O 0.3874(4) 0.3059(4) 0.41524(18) 0.0466(8) Uani 1 1 d . G 2
O5 O 0.6156(4) 0.5730(4) 0.34727(18) 0.0468(8) Uani 1 1 d . G 2
O6 O 0.5016(5) 0.6863(5) 0.2713(2) 0.0581(10) Uani 1 1 d . G 2
O7 O 0.7484(5) 0.8063(5) 0.3328(3) 0.0811(15) Uani 1 1 d . G 2
O8 O -0.1295(16) -0.451(2) 0.0488(7) 0.317(10) Uani 1 1 d . F 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N8 2.266(4) . ?
Cd1 N1 2.282(4) . ?
Cd1 O2 2.316(3) . ?
Cd1 N3 2.427(4) . ?
Cd1 O1 2.439(4) . ?
Cd1 O5 2.451(4) . ?
Cd1 C1 2.714(5) . ?
C1 O1 1.245(5) . ?
C1 O2 1.258(6) . ?
C1 C2 1.509(6) . ?
C2 C3 1.390(7) . ?
C2 C4 1.389(6) . ?
C3 C4 1.392(7) 2_656 ?
C3 H3 0.9300 . ?
C4 C3 1.392(7) 2_656 ?
C4 H4 0.9300 . ?
C9 N1 1.310(6) . ?
C9 N2 1.339(6) . ?
C9 H9 0.9300 . ?
C10 C27 1.348(7) . ?
C10 N2 1.369(6) . ?
C10 H10 0.9300 . ?
C11 C28 1.370(7) . ?
C11 C12 1.372(7) 2 ?
C11 N2 1.437(6) . ?
C12 C11 1.372(7) 2 ?
C12 C13 1.388(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(7) . ?
C14 C17 1.473(6) . ?
C15 C28 1.369(7) 2 ?
C15 H15 0.9300 . ?
C16 N3 1.309(6) . ?
C16 N5 1.362(5) . ?
C16 C18 1.477(6) . ?
C17 N4 1.311(6) . ?
C17 N5 1.363(5) . ?
C18 C19 1.384(6) . ?
C18 C23 1.385(6) . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C21 N7 1.427(5) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.343(7) . ?
C24 N7 1.378(6) 2_566 ?
C24 H24 0.9300 . ?
C25 N8 1.379(6) . ?
C25 H25 0.9300 . ?
C26 N8 1.308(5) . ?
C26 N7 1.345(6) 2_566 ?
C26 H26 0.9300 . ?
C27 N1 1.369(6) . ?
C27 H27 0.9300 . ?
C28 C15 1.369(7) 2 ?
C28 H28 0.9300 . ?
C29 N10 1.310(11) . ?
C29 O8 1.377(18) . ?
C29 H29 0.9700 . ?
C30 N10 1.492(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 N10 1.422(14) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N3 N4 1.386(5) . ?
N5 N6 1.415(5) . ?
N6 H6A 0.8905 . ?
N6 H6B 0.8705 . ?
N7 C26 1.345(6) 2_566 ?
N7 C24 1.378(6) 2_566 ?
N9 O7 1.236(6) . ?
N9 O6 1.239(5) . ?
N9 O5 1.260(5) . ?

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
N8 Cd1 N1 135.18(14) . . ?
N8 Cd1 O2 85.86(13) . . ?
N1 Cd1 O2 136.89(14) . . ?
N8 Cd1 N3 84.41(14) . . ?
N1 Cd1 N3 97.43(13) . . ?
O2 Cd1 N3 99.67(13) . . ?
N8 Cd1 O1 138.13(12) . . ?
N1 Cd1 O1 86.62(13) . . ?
O2 Cd1 O1 54.84(12) . . ?
N3 Cd1 O1 88.36(14) . . ?
N8 Cd1 O5 88.27(14) . . ?
N1 Cd1 O5 84.75(13) . . ?
O2 Cd1 O5 84.04(12) . . ?
N3 Cd1 O5 171.51(13) . . ?
O1 Cd1 O5 99.98(12) . . ?
N8 Cd1 C1 112.30(14) . . ?
N1 Cd1 C1 112.20(14) . . ?
O2 Cd1 C1 27.54(13) . . ?
N3 Cd1 C1 94.23(14) . . ?
O1 Cd1 C1 27.30(12) . . ?
O5 Cd1 C1 92.52(13) . . ?
O1 C1 O2 122.3(4) . . ?
O1 C1 C2 120.1(4) . . ?
O2 C1 C2 117.6(4) . . ?
O1 C1 Cd1 64.0(2) . . ?
O2 C1 Cd1 58.4(2) . . ?
C2 C1 Cd1 175.9(3) . . ?
C3 C2 C4 119.6(4) . . ?
C3 C2 C1 120.2(4) . . ?
C4 C2 C1 120.1(4) . . ?
C2 C3 C4 120.2(4) . 2_656 ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 2_656 . ?
C2 C4 C3 120.2(4) . 2_656 ?
C2 C4 H4 119.9 . . ?
C3 C4 H4 119.9 2_656 . ?
N1 C9 N2 111.8(4) . . ?
N1 C9 H9 124.1 . . ?
N2 C9 H9 124.1 . . ?
C27 C10 N2 106.2(4) . . ?
C27 C10 H10 126.9 . . ?
N2 C10 H10 126.9 . . ?
C28 C11 C12 120.3(4) . 2 ?
C28 C11 N2 119.2(4) . . ?
C12 C11 N2 120.5(4) 2 . ?
C11 C12 C13 119.4(5) 2 . ?
C11 C12 H12 120.3 2 . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.9(5) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 C17 124.0(4) . . ?
C15 C14 C17 117.2(4) . . ?
C28 C15 C14 120.8(5) 2 . ?
C28 C15 H15 119.6 2 . ?
C14 C15 H15 119.6 . . ?
N3 C16 N5 109.1(4) . . ?
N3 C16 C18 127.4(4) . . ?
N5 C16 C18 123.4(4) . . ?
N4 C17 N5 109.3(4) . . ?
N4 C17 C14 122.6(4) . . ?
N5 C17 C14 128.0(4) . . ?
C19 C18 C23 119.4(4) . . ?
C19 C18 C16 119.0(4) . . ?
C23 C18 C16 121.6(4) . . ?
C20 C19 C18 120.7(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 N7 119.3(4) . . ?
C22 C21 N7 120.7(4) . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.2(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 N7 106.4(4) . 2_566 ?
C25 C24 H24 126.8 . . ?
N7 C24 H24 126.8 2_566 . ?
C24 C25 N8 110.0(4) . . ?
C24 C25 H25 125.0 . . ?
N8 C25 H25 125.0 . . ?
N8 C26 N7 112.4(4) . 2_566 ?
N8 C26 H26 123.8 . . ?
N7 C26 H26 123.8 2_566 . ?
C10 C27 N1 109.8(4) . . ?
C10 C27 H27 125.1 . . ?
N1 C27 H27 125.1 . . ?
C15 C28 C11 119.9(5) 2 . ?
C15 C28 H28 120.0 2 . ?
C11 C28 H28 120.0 . . ?
N10 C29 O8 112.3(13) . . ?
N10 C29 H29 107.2 . . ?
O8 C29 H29 109.6 . . ?
N10 C30 H30A 109.5 . . ?
N10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N10 C31 H31A 109.5 . . ?
N10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 N1 C27 105.4(4) . . ?
C9 N1 Cd1 125.1(3) . . ?
C27 N1 Cd1 129.3(3) . . ?
C9 N2 C10 106.8(4) . . ?
C9 N2 C11 125.2(4) . . ?
C10 N2 C11 128.1(4) . . ?
C16 N3 N4 107.9(4) . . ?
C16 N3 Cd1 133.9(3) . . ?
N4 N3 Cd1 117.8(3) . . ?
C17 N4 N3 107.4(4) . . ?
C17 N5 C16 106.2(4) . . ?
C17 N5 N6 124.2(3) . . ?
C16 N5 N6 129.5(3) . . ?
N5 N6 H6A 112.5 . . ?
N5 N6 H6B 107.0 . . ?
H6A N6 H6B 104.7 . . ?
C26 N7 C24 106.2(4) 2_566 2_566 ?
C26 N7 C21 126.3(3) 2_566 . ?
C24 N7 C21 127.5(4) 2_566 . ?
C26 N8 C25 105.0(4) . . ?
C26 N8 Cd1 120.3(3) . . ?
C25 N8 Cd1 134.1(3) . . ?
O7 N9 O6 120.8(5) . . ?
O7 N9 O5 120.3(4) . . ?
O6 N9 O5 118.9(4) . . ?
C29 N10 C31 124.8(12) . . ?
C29 N10 C30 117.1(11) . . ?
C31 N10 C30 118.1(10) . . ?
C1 O1 Cd1 88.7(3) . . ?
C1 O2 Cd1 94.1(3) . . ?
N9 O5 Cd1 110.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8 Cd1 C1 O1 163.8(3) . . . . ?
N1 Cd1 C1 O1 -21.7(3) . . . . ?
O2 Cd1 C1 O1 -179.0(4) . . . . ?
N3 Cd1 C1 O1 78.1(3) . . . . ?
O5 Cd1 C1 O1 -107.0(3) . . . . ?
N8 Cd1 C1 O2 -17.2(3) . . . . ?
N1 Cd1 C1 O2 157.3(3) . . . . ?
N3 Cd1 C1 O2 -102.9(3) . . . . ?
O1 Cd1 C1 O2 179.0(4) . . . . ?
O5 Cd1 C1 O2 72.0(3) . . . . ?
N8 Cd1 C1 C2 -19(4) . . . . ?
N1 Cd1 C1 C2 156(4) . . . . ?
O2 Cd1 C1 C2 -2(4) . . . . ?
N3 Cd1 C1 C2 -104(4) . . . . ?
O1 Cd1 C1 C2 177(4) . . . . ?
O5 Cd1 C1 C2 70(4) . . . . ?
O1 C1 C2 C3 9.0(6) . . . . ?
O2 C1 C2 C3 -169.9(4) . . . . ?
Cd1 C1 C2 C3 -168(4) . . . . ?
O1 C1 C2 C4 -173.3(4) . . . . ?
O2 C1 C2 C4 7.9(6) . . . . ?
Cd1 C1 C2 C4 9(4) . . . . ?
C4 C2 C3 C4 -0.6(8) . . . 2_656 ?
C1 C2 C3 C4 177.2(4) . . . 2_656 ?
C3 C2 C4 C3 0.6(8) . . . 2_656 ?
C1 C2 C4 C3 -177.2(4) . . . 2_656 ?
C11 C12 C13 C14 -0.2(9) 2 . . . ?
C12 C13 C14 C15 2.1(9) . . . . ?
C12 C13 C14 C17 -171.5(5) . . . . ?
C13 C14 C15 C28 -1.6(9) . . . 2 ?
C17 C14 C15 C28 172.5(6) . . . 2 ?
C13 C14 C17 N4 140.8(6) . . . . ?
C15 C14 C17 N4 -32.9(8) . . . . ?
C13 C14 C17 N5 -37.1(8) . . . . ?
C15 C14 C17 N5 149.2(5) . . . . ?
N3 C16 C18 C19 113.8(5) . . . . ?
N5 C16 C18 C19 -62.8(6) . . . . ?
N3 C16 C18 C23 -65.0(7) . . . . ?
N5 C16 C18 C23 118.3(5) . . . . ?
C23 C18 C19 C20 -0.6(6) . . . . ?
C16 C18 C19 C20 -179.5(4) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C19 C20 C21 C22 2.5(6) . . . . ?
C19 C20 C21 N7 -178.1(4) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?
N7 C21 C22 C23 178.5(4) . . . . ?
C19 C18 C23 C22 0.9(7) . . . . ?
C16 C18 C23 C22 179.7(4) . . . . ?
C21 C22 C23 C18 0.5(7) . . . . ?
N7 C24 C25 N8 -0.5(6) 2_566 . . . ?
N2 C10 C27 N1 0.2(7) . . . . ?
C12 C11 C28 C15 -2.9(9) 2 . . 2 ?
N2 C11 C28 C15 175.4(6) . . . 2 ?
N2 C9 N1 C27 -1.6(6) . . . . ?
N2 C9 N1 Cd1 -177.4(3) . . . . ?
C10 C27 N1 C9 0.8(7) . . . . ?
C10 C27 N1 Cd1 176.4(4) . . . . ?
N8 Cd1 N1 C9 -93.9(4) . . . . ?
O2 Cd1 N1 C9 108.4(4) . . . . ?
N3 Cd1 N1 C9 -4.4(4) . . . . ?
O1 Cd1 N1 C9 83.5(4) . . . . ?
O5 Cd1 N1 C9 -176.1(4) . . . . ?
C1 Cd1 N1 C9 93.3(4) . . . . ?
N8 Cd1 N1 C27 91.3(5) . . . . ?
O2 Cd1 N1 C27 -66.4(5) . . . . ?
N3 Cd1 N1 C27 -179.1(5) . . . . ?
O1 Cd1 N1 C27 -91.2(5) . . . . ?
O5 Cd1 N1 C27 9.1(5) . . . . ?
C1 Cd1 N1 C27 -81.5(5) . . . . ?
N1 C9 N2 C10 1.7(6) . . . . ?
N1 C9 N2 C11 -178.1(5) . . . . ?
C27 C10 N2 C9 -1.1(7) . . . . ?
C27 C10 N2 C11 178.7(5) . . . . ?
C28 C11 N2 C9 -30.9(8) . . . . ?
C12 C11 N2 C9 147.4(6) 2 . . . ?
C28 C11 N2 C10 149.3(6) . . . . ?
C12 C11 N2 C10 -32.4(9) 2 . . . ?
N5 C16 N3 N4 -0.7(5) . . . . ?
C18 C16 N3 N4 -177.8(4) . . . . ?
N5 C16 N3 Cd1 170.7(3) . . . . ?
C18 C16 N3 Cd1 -6.3(8) . . . . ?
N8 Cd1 N3 C16 -41.4(5) . . . . ?
N1 Cd1 N3 C16 -176.3(5) . . . . ?
O2 Cd1 N3 C16 43.4(5) . . . . ?
O1 Cd1 N3 C16 97.3(5) . . . . ?
O5 Cd1 N3 C16 -71.9(10) . . . . ?
C1 Cd1 N3 C16 70.6(5) . . . . ?
N8 Cd1 N3 N4 129.4(4) . . . . ?
N1 Cd1 N3 N4 -5.5(4) . . . . ?
O2 Cd1 N3 N4 -145.7(4) . . . . ?
O1 Cd1 N3 N4 -91.9(4) . . . . ?
O5 Cd1 N3 N4 98.9(8) . . . . ?
C1 Cd1 N3 N4 -118.5(4) . . . . ?
N5 C17 N4 N3 -0.4(6) . . . . ?
C14 C17 N4 N3 -178.6(5) . . . . ?
C16 N3 N4 C17 0.7(6) . . . . ?
Cd1 N3 N4 C17 -172.3(3) . . . . ?
N4 C17 N5 C16 0.0(6) . . . . ?
C14 C17 N5 C16 178.0(5) . . . . ?
N4 C17 N5 N6 -179.5(4) . . . . ?
C14 C17 N5 N6 -1.4(8) . . . . ?
N3 C16 N5 C17 0.5(5) . . . . ?
C18 C16 N5 C17 177.7(4) . . . . ?
N3 C16 N5 N6 179.9(4) . . . . ?
C18 C16 N5 N6 -2.9(7) . . . . ?
C20 C21 N7 C26 2.7(6) . . . 2_566 ?
C22 C21 N7 C26 -178.0(4) . . . 2_566 ?
C20 C21 N7 C24 -174.4(4) . . . 2_566 ?
C22 C21 N7 C24 4.9(7) . . . 2_566 ?
N7 C26 N8 C25 -1.7(5) 2_566 . . . ?
N7 C26 N8 Cd1 -173.6(3) 2_566 . . . ?
C24 C25 N8 C26 1.3(6) . . . . ?
C24 C25 N8 Cd1 171.6(4) . . . . ?
N1 Cd1 N8 C26 -157.0(3) . . . . ?
O2 Cd1 N8 C26 7.9(3) . . . . ?
N3 Cd1 N8 C26 108.1(3) . . . . ?
O1 Cd1 N8 C26 26.8(4) . . . . ?
O5 Cd1 N8 C26 -76.3(3) . . . . ?
C1 Cd1 N8 C26 15.8(4) . . . . ?
N1 Cd1 N8 C25 33.9(5) . . . . ?
O2 Cd1 N8 C25 -161.2(5) . . . . ?
N3 Cd1 N8 C25 -61.0(5) . . . . ?
O1 Cd1 N8 C25 -142.3(4) . . . . ?
O5 Cd1 N8 C25 114.7(5) . . . . ?
C1 Cd1 N8 C25 -153.3(5) . . . . ?
O8 C29 N10 C31 -6.8(17) . . . . ?
O8 C29 N10 C30 174.2(10) . . . . ?
O2 C1 O1 Cd1 -1.0(5) . . . . ?
C2 C1 O1 Cd1 -179.8(4) . . . . ?
N8 Cd1 O1 C1 -22.8(4) . . . . ?
N1 Cd1 O1 C1 160.0(3) . . . . ?
O2 Cd1 O1 C1 0.6(3) . . . . ?
N3 Cd1 O1 C1 -102.5(3) . . . . ?
O5 Cd1 O1 C1 75.9(3) . . . . ?
O1 C1 O2 Cd1 1.0(5) . . . . ?
C2 C1 O2 Cd1 179.9(3) . . . . ?
N8 Cd1 O2 C1 164.1(3) . . . . ?
N1 Cd1 O2 C1 -31.5(4) . . . . ?
N3 Cd1 O2 C1 80.5(3) . . . . ?
O1 Cd1 O2 C1 -0.6(3) . . . . ?
O5 Cd1 O2 C1 -107.2(3) . . . . ?
O7 N9 O5 Cd1 177.6(4) . . . . ?
O6 N9 O5 Cd1 -2.1(5) . . . . ?
N8 Cd1 O5 N9 -64.6(3) . . . . ?
N1 Cd1 O5 N9 71.1(3) . . . . ?
O2 Cd1 O5 N9 -150.6(3) . . . . ?
N3 Cd1 O5 N9 -34.2(9) . . . . ?
O1 Cd1 O5 N9 156.8(3) . . . . ?
C1 Cd1 O5 N9 -176.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.594
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1031011'
_audit_update_record             
;
2014-10-25 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24 Cd N8 O5'
_chemical_formula_sum            'C32 H24 Cd N8 O5'
_chemical_formula_weight         712.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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'
_symmetry_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                   9.778(5)
_cell_length_b                   18.632(5)
_cell_length_c                   15.600(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 92.111(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2840.1(19)
_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       square
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16277
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.16
_reflns_number_total             5086
_reflns_number_gt                3842
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.0315P)²+1.3937P] 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         5086
_refine_ls_number_parameters     421
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0737
_refine_ls_wR_factor_gt          0.0671
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.987
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.46462(3) 0.026611(13) 0.388431(15) 0.02257(8) Uani 1 1 d . . .
C1 C 0.3644(4) 0.11508(18) 0.2261(2) 0.0265(8) Uani 1 1 d . . .
C2 C 0.3613(3) 0.18110(17) 0.1698(2) 0.0234(8) Uani 1 1 d . . .
C3 C 0.3877(3) 0.17735(18) 0.0801(2) 0.0235(8) Uani 1 1 d . . .
C4 C 0.4252(4) 0.11317(18) 0.0383(2) 0.0341(9) Uani 1 1 d . . .
H4 H 0.4308 0.0708 0.0697 0.041 Uiso 1 1 calc R . .
C5 C 0.4532(4) 0.1119(2) -0.0463(2) 0.0380(10) Uani 1 1 d . . .
H5 H 0.4770 0.0689 -0.0721 0.046 Uiso 1 1 calc R . .
C6 C 0.4462(4) 0.1751(2) -0.0946(2) 0.0325(9) Uani 1 1 d . . .
H6 H 0.4650 0.1740 -0.1526 0.039 Uiso 1 1 calc R . .
C7 C 0.4120(4) 0.23835(18) -0.0571(2) 0.0268(8) Uani 1 1 d . . .
H7 H 0.4077 0.2800 -0.0900 0.032 Uiso 1 1 calc R . .
C8 C 0.3829(3) 0.24192(16) 0.0309(2) 0.0199(7) Uani 1 1 d . . .
C9 C 0.3505(3) 0.30819(17) 0.0711(2) 0.0225(8) Uani 1 1 d . . .
C10 C 0.3270(4) 0.30954(18) 0.1571(2) 0.0266(8) Uani 1 1 d . . .
H10 H 0.3072 0.3528 0.1837 0.032 Uiso 1 1 calc R . .
C11 C 0.3328(4) 0.24586(18) 0.2051(2) 0.0286(8) Uani 1 1 d . . .
H11 H 0.3165 0.2480 0.2634 0.034 Uiso 1 1 calc R . .
C12 C 0.3364(4) 0.37627(17) 0.0176(2) 0.0233(8) Uani 1 1 d . . .
C13 C 0.6983(4) 0.14197(18) 0.3845(2) 0.0311(9) Uani 1 1 d . . .
H13 H 0.6305 0.1731 0.3639 0.037 Uiso 1 1 calc R . .
C14 C 0.8041(4) 0.04772(18) 0.4279(2) 0.0320(9) Uani 1 1 d . . .
H14 H 0.8218 0.0003 0.4435 0.038 Uiso 1 1 calc R . .
C15 C 0.8972(4) 0.10099(19) 0.4312(2) 0.0342(9) Uani 1 1 d . . .
H15 H 0.9890 0.0974 0.4485 0.041 Uiso 1 1 calc R . .
C16 C 0.8012(4) 0.2908(2) 0.3936(3) 0.0564(14) Uani 1 1 d . . .
H16 H 0.7080 0.2852 0.4013 0.068 Uiso 1 1 calc R . .
C17 C 0.8851(4) 0.23172(18) 0.3947(2) 0.0280(8) Uani 1 1 d . . .
C18 C 0.8544(4) 0.3585(2) 0.3811(3) 0.0543(13) Uani 1 1 d . . .
H18 H 0.7962 0.3980 0.3790 0.065 Uiso 1 1 calc R . .
C19 C 0.9927(4) 0.36803(18) 0.3718(2) 0.0263(8) Uani 1 1 d . . .
C20 C 1.0752(4) 0.30831(19) 0.3762(3) 0.0459(11) Uani 1 1 d . . .
H20 H 1.1692 0.3138 0.3714 0.055 Uiso 1 1 calc R . .
C21 C 1.0595(4) 0.43622(18) 0.3519(2) 0.0264(8) Uani 1 1 d . . .
C22 C 1.1164(4) 0.54863(18) 0.3403(2) 0.0275(8) Uani 1 1 d . . .
C23 C 1.1250(4) 0.62727(18) 0.3479(2) 0.0278(8) Uani 1 1 d . . .
C24 C 1.0157(4) 0.6716(2) 0.3598(3) 0.0513(13) Uani 1 1 d . . .
H24 H 0.9289 0.6518 0.3640 0.062 Uiso 1 1 calc R . .
C25 C 1.0318(4) 0.7452(2) 0.3658(3) 0.0495(12) Uani 1 1 d . . .
H25 H 0.9567 0.7742 0.3759 0.059 Uiso 1 1 calc R . .
C26 C 1.1574(4) 0.77513(18) 0.3569(2) 0.0273(8) Uani 1 1 d . . .
C27 C 1.2677(4) 0.7315(2) 0.3427(3) 0.0482(12) Uani 1 1 d . . .
H27 H 1.3537 0.7516 0.3357 0.058 Uiso 1 1 calc R . .
C28 C 1.0810(4) 0.90431(18) 0.3432(2) 0.0317(9) Uani 1 1 d . . .
H28 H 0.9886 0.8981 0.3289 0.038 Uiso 1 1 calc R . .
C29 C 1.1490(4) 0.96711(19) 0.3507(2) 0.0302(8) Uani 1 1 d . . .
H29 H 1.1106 1.0123 0.3417 0.036 Uiso 1 1 calc R . .
C30 C 1.2963(4) 0.88429(17) 0.3787(2) 0.0285(8) Uani 1 1 d . . .
H30 H 1.3778 0.8606 0.3927 0.034 Uiso 1 1 calc R . .
C31 C 1.0225(4) 0.2408(2) 0.3873(3) 0.0469(12) Uani 1 1 d . . .
H31 H 1.0805 0.2013 0.3899 0.056 Uiso 1 1 calc R . .
C32 C 1.2510(4) 0.6583(2) 0.3389(3) 0.0470(11) Uani 1 1 d . . .
H32 H 1.3265 0.6292 0.3301 0.056 Uiso 1 1 calc R . .
N1 N 0.9053(3) 0.52036(17) 0.4215(2) 0.0322(7) Uani 1 1 d D . .
H1A H 0.842(4) 0.538(2) 0.387(2) 0.039 Uiso 1 1 d . . .
H1B H 0.928(4) 0.5520(16) 0.4582(19) 0.039 Uiso 1 1 d D . .
N2 N 1.0181(3) 0.50417(14) 0.37110(18) 0.0229(6) Uani 1 1 d . . .
N3 N 1.1732(3) 0.43855(15) 0.3108(2) 0.0351(8) Uani 1 1 d . . .
N4 N 1.2108(3) 0.51003(15) 0.3041(2) 0.0364(8) Uani 1 1 d . . .
N5 N 1.1762(3) 0.85100(14) 0.36086(19) 0.0274(7) Uani 1 1 d . . .
N6 N 1.2839(3) 0.95403(14) 0.37374(17) 0.0242(7) Uani 1 1 d . . .
N7 N 0.8292(3) 0.16180(15) 0.40379(18) 0.0276(7) Uani 1 1 d . . .
N8 N 0.6793(3) 0.07321(15) 0.39850(18) 0.0274(7) Uani 1 1 d . . .
O1 O 0.3185(3) 0.05712(13) 0.19759(16) 0.0421(7) Uani 1 1 d . . .
O2 O 0.4166(3) 0.12314(12) 0.30054(14) 0.0322(6) Uani 1 1 d . . .
O1W O 0.5285(3) -0.03343(13) 0.25964(15) 0.0392(6) Uani 1 1 d . . .
H1W H 0.5978 -0.0268 0.2293 0.047 Uiso 1 1 d R . .
H2W H 0.4574 -0.0286 0.2272 0.047 Uiso 1 1 d R . .
O3 O 0.2322(3) 0.38463(13) -0.02733(19) 0.0499(8) Uani 1 1 d . . .
O4 O 0.4374(2) 0.41986(12) 0.02146(14) 0.0268(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N6 2.230(3) 1_445 ?
Cd1 N8 2.271(3) . ?
Cd1 O2 2.300(2) . ?
Cd1 O4 2.327(2) 4_566 ?
Cd1 O1W 2.402(2) . ?
Cd1 O4 2.598(2) 2_645 ?
C1 O1 1.246(4) . ?
C1 O2 1.259(4) . ?
C1 C2 1.511(4) . ?
C2 C11 1.359(5) . ?
C2 C3 1.435(4) . ?
C3 C4 1.417(5) . ?
C3 C8 1.427(4) . ?
C4 C5 1.357(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.413(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.426(4) . ?
C9 C10 1.369(4) . ?
C9 C12 1.523(4) . ?
C10 C11 1.403(5) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 O3 1.225(4) . ?
C12 O4 1.279(4) . ?
C13 N8 1.314(4) . ?
C13 N7 1.355(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.347(5) . ?
C14 N8 1.373(5) . ?
C14 H14 0.9300 . ?
C15 N7 1.374(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) . ?
C16 C18 1.381(5) . ?
C16 H16 0.9300 . ?
C17 C31 1.363(5) . ?
C17 N7 1.422(4) . ?
C18 C19 1.377(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(5) . ?
C19 C21 1.467(5) . ?
C20 C31 1.373(5) . ?
C20 H20 0.9300 . ?
C21 N3 1.305(4) . ?
C21 N2 1.366(4) . ?
C22 N4 1.314(4) . ?
C22 N2 1.369(4) . ?
C22 C23 1.472(5) . ?
C23 C24 1.368(5) . ?
C23 C32 1.373(5) . ?
C24 C25 1.384(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(5) . ?
C26 N5 1.427(4) . ?
C27 C32 1.375(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.349(5) . ?
C28 N5 1.382(4) . ?
C28 H28 0.9300 . ?
C29 N6 1.376(4) . ?
C29 H29 0.9300 . ?
C30 N6 1.307(4) . ?
C30 N5 1.348(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
N1 N2 1.410(4) . ?
N1 H1A 0.87(4) . ?
N1 H1B 0.845(18) . ?
N3 N4 1.386(4) . ?
N6 Cd1 2.230(3) 1_665 ?
O1W H1W 0.8501 . ?
O1W H2W 0.8502 . ?
O4 Cd1 2.327(2) 4_565 ?
O4 Cd1 2.598(2) 2_655 ?

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
N6 Cd1 N8 164.91(10) 1_445 . ?
N6 Cd1 O2 105.62(10) 1_445 . ?
N8 Cd1 O2 84.85(10) . . ?
N6 Cd1 O4 103.62(9) 1_445 4_566 ?
N8 Cd1 O4 84.84(9) . 4_566 ?
O2 Cd1 O4 99.73(8) . 4_566 ?
N6 Cd1 O1W 82.03(9) 1_445 . ?
N8 Cd1 O1W 88.15(10) . . ?
O2 Cd1 O1W 85.37(9) . . ?
O4 Cd1 O1W 170.91(9) 4_566 . ?
N6 Cd1 O4 82.32(9) 1_445 2_645 ?
N8 Cd1 O4 86.21(9) . 2_645 ?
O2 Cd1 O4 169.89(8) . 2_645 ?
O4 Cd1 O4 84.12(8) 4_566 2_645 ?
O1W Cd1 O4 89.65(8) . 2_645 ?
O1 C1 O2 124.2(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 C2 115.9(3) . . ?
C11 C2 C3 119.0(3) . . ?
C11 C2 C1 119.2(3) . . ?
C3 C2 C1 121.8(3) . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 C2 123.3(3) . . ?
C8 C3 C2 118.7(3) . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 118.6(3) . . ?
C7 C8 C9 121.6(3) . . ?
C3 C8 C9 119.8(3) . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 C12 120.5(3) . . ?
C8 C9 C12 119.8(3) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C2 C11 C10 122.7(3) . . ?
C2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
O3 C12 O4 124.8(3) . . ?
O3 C12 C9 118.5(3) . . ?
O4 C12 C9 116.7(3) . . ?
N8 C13 N7 111.6(3) . . ?
N8 C13 H13 124.2 . . ?
N7 C13 H13 124.2 . . ?
C15 C14 N8 110.4(3) . . ?
C15 C14 H14 124.8 . . ?
N8 C14 H14 124.8 . . ?
C14 C15 N7 106.1(3) . . ?
C14 C15 H15 127.0 . . ?
N7 C15 H15 127.0 . . ?
C17 C16 C18 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C18 C16 H16 119.8 . . ?
C31 C17 C16 119.3(3) . . ?
C31 C17 N7 120.4(3) . . ?
C16 C17 N7 120.3(3) . . ?
C19 C18 C16 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C16 C18 H18 119.7 . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 C21 116.5(3) . . ?
C18 C19 C21 125.5(3) . . ?
C31 C20 C19 121.7(4) . . ?
C31 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
N3 C21 N2 110.0(3) . . ?
N3 C21 C19 121.8(3) . . ?
N2 C21 C19 128.2(3) . . ?
N4 C22 N2 109.4(3) . . ?
N4 C22 C23 122.7(3) . . ?
N2 C22 C23 127.8(3) . . ?
C24 C23 C32 118.0(3) . . ?
C24 C23 C22 124.7(3) . . ?
C32 C23 C22 117.3(3) . . ?
C23 C24 C25 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 119.4(3) . . ?
C25 C26 N5 121.2(3) . . ?
C27 C26 N5 119.4(3) . . ?
C32 C27 C26 120.0(4) . . ?
C32 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 N5 106.3(3) . . ?
C29 C28 H28 126.9 . . ?
N5 C28 H28 126.9 . . ?
C28 C29 N6 109.5(3) . . ?
C28 C29 H29 125.3 . . ?
N6 C29 H29 125.3 . . ?
N6 C30 N5 111.5(3) . . ?
N6 C30 H30 124.2 . . ?
N5 C30 H30 124.2 . . ?
C17 C31 C20 120.0(4) . . ?
C17 C31 H31 120.0 . . ?
C20 C31 H31 120.0 . . ?
C27 C32 C23 121.2(4) . . ?
C27 C32 H32 119.4 . . ?
C23 C32 H32 119.4 . . ?
N2 N1 H1A 106(2) . . ?
N2 N1 H1B 110(3) . . ?
H1A N1 H1B 109(4) . . ?
C21 N2 C22 105.4(3) . . ?
C21 N2 N1 124.4(3) . . ?
C22 N2 N1 129.8(3) . . ?
C21 N3 N4 107.6(3) . . ?
C22 N4 N3 107.5(3) . . ?
C30 N5 C28 106.6(3) . . ?
C30 N5 C26 125.1(3) . . ?
C28 N5 C26 128.2(3) . . ?
C30 N6 C29 106.1(3) . . ?
C30 N6 Cd1 121.7(2) . 1_665 ?
C29 N6 Cd1 131.9(2) . 1_665 ?
C13 N7 C15 106.7(3) . . ?
C13 N7 C17 126.2(3) . . ?
C15 N7 C17 127.1(3) . . ?
C13 N8 C14 105.3(3) . . ?
C13 N8 Cd1 119.8(2) . . ?
C14 N8 Cd1 134.3(2) . . ?
C1 O2 Cd1 121.5(2) . . ?
Cd1 O1W H1W 129.5 . . ?
Cd1 O1W H2W 102.5 . . ?
H1W O1W H2W 107.7 . . ?
C12 O4 Cd1 110.1(2) . 4_565 ?
C12 O4 Cd1 141.3(2) . 2_655 ?
Cd1 O4 Cd1 95.88(8) 4_565 2_655 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.078
