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

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

data_216_2_Cd
_database_code_depnum_ccdc_archive 'CCDC 1402748'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H27 Cd2 N5 O8'
_chemical_formula_weight         990.52

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.666(3)
_cell_length_b                   15.518(5)
_cell_length_c                   15.924(6)
_cell_angle_alpha                103.487(4)
_cell_angle_beta                 95.131(4)
_cell_angle_gamma                91.792(4)
_cell_volume                     2071.0(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             984
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7653
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7060
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7060
_reflns_number_gt                5608
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1099P)²+0.4827P] 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         7060
_refine_ls_number_parameters     562
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1676
_refine_ls_wR_factor_gt          0.1593
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.014
_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
Cd1 Cd 0.73012(4) 0.87011(3) 0.27635(3) 0.04434(17) Uani 1 1 d . . 2
Cd2 Cd 0.80135(5) 0.75221(3) 0.03723(3) 0.04929(18) Uani 1 1 d . . 2
O1 O 0.6357(5) 0.8240(3) 0.1339(2) 0.0567(11) Uani 1 1 d . . 2
O2 O 0.5100(12) 0.8128(9) 0.0059(9) 0.055(3) Uani 0.60 1 d PU . 1
O3 O -0.0147(5) 0.8101(3) 0.1585(3) 0.0564(10) Uani 1 1 d . . .
O4 O -0.0666(5) 0.9408(3) 0.2404(3) 0.0645(12) Uani 1 1 d . . .
O5 O 1.0735(7) 1.1458(5) 0.0140(4) 0.0975(19) Uani 1 1 d . . .
O6 O 1.0336(9) 1.2633(4) 0.1072(8) 0.193(6) Uani 1 1 d . . .
O7 O 0.7125(8) 0.7081(4) 0.2807(4) 0.095(2) Uani 1 1 d . . .
O8 O 0.8561(6) 0.8067(3) 0.3751(3) 0.0691(12) Uani 1 1 d . . .
N1 N 0.6844(6) 1.0132(4) 0.0668(4) 0.0663(15) Uani 1 1 d . . .
N2 N 0.6650(7) 0.6345(3) -0.0609(4) 0.0621(14) Uani 1 1 d . . .
N3 N 0.8648(7) 0.6204(3) 0.0779(4) 0.0611(14) Uani 1 1 d . . .
C1 C 0.5402(6) 0.8524(4) 0.0855(4) 0.0415(12) Uani 1 1 d . . .
C2 C 0.4236(6) 0.9166(3) 0.1246(3) 0.0364(11) Uani 1 1 d . . .
C3 C 0.2831(6) 0.8807(3) 0.1384(3) 0.0386(11) Uani 1 1 d . . .
H3 H 0.2643 0.8195 0.1222 0.046 Uiso 1 1 calc R . .
C4 C 0.1695(6) 0.9329(3) 0.1756(3) 0.0422(12) Uani 1 1 d . . .
C5 C 0.1961(6) 1.0245(4) 0.1966(4) 0.0476(13) Uani 1 1 d . . .
H5 H 0.1203 1.0608 0.2208 0.057 Uiso 1 1 calc R . .
C6 C 0.3343(7) 1.0615(4) 0.1816(4) 0.0477(13) Uani 1 1 d . . .
H6 H 0.3502 1.1229 0.1956 0.057 Uiso 1 1 calc R . .
C7 C 0.4503(6) 1.0096(3) 0.1463(3) 0.0386(12) Uani 1 1 d . . .
C8 C 0.5984(6) 1.0555(4) 0.1326(3) 0.0414(12) Uani 1 1 d . . .
C9 C 0.6432(7) 1.1367(4) 0.1791(4) 0.0464(13) Uani 1 1 d . . .
H9 H 0.5856 1.1641 0.2235 0.056 Uiso 1 1 calc R . .
C10 C 0.7738(7) 1.1812(4) 0.1626(5) 0.0629(17) Uani 1 1 d . . .
H10 H 0.8029 1.2385 0.1947 0.075 Uiso 1 1 calc R . .
C11 C 0.8619(7) 1.1384(4) 0.0965(4) 0.0509(14) Uani 1 1 d . . .
C12 C 0.8150(7) 1.0556(5) 0.0510(4) 0.0581(16) Uani 1 1 d . . .
H12 H 0.8734 1.0267 0.0077 0.070 Uiso 1 1 calc R . .
C13 C 0.0180(6) 0.8912(4) 0.1915(4) 0.0465(13) Uani 1 1 d . . .
C14 C 0.9976(8) 1.1854(6) 0.0698(6) 0.079(2) Uani 1 1 d . . .
C15 C 0.5673(10) 0.6423(6) -0.1273(5) 0.082(2) Uani 1 1 d . . .
H15 H 0.5536 0.6979 -0.1384 0.098 Uiso 1 1 calc R . .
C16 C 0.4815(11) 0.5648(6) -0.1828(5) 0.094(3) Uani 1 1 d . . .
H16 H 0.4138 0.5702 -0.2298 0.113 Uiso 1 1 calc R . .
C17 C 0.5018(11) 0.4866(6) -0.1652(6) 0.090(3) Uani 1 1 d . . .
H17 H 0.4462 0.4369 -0.2002 0.108 Uiso 1 1 calc R . .
C18 C 0.6032(9) 0.4760(5) -0.0962(5) 0.072(2) Uani 1 1 d . . .
C19 C 0.6843(8) 0.5513(4) -0.0455(5) 0.0592(17) Uani 1 1 d . . .
C20 C 0.6251(12) 0.3902(5) -0.0750(7) 0.088(3) Uani 1 1 d . . .
H20 H 0.5685 0.3396 -0.1075 0.105 Uiso 1 1 calc R . .
C21 C 0.7278(12) 0.3853(5) -0.0083(7) 0.091(3) Uani 1 1 d . . .
H21 H 0.7438 0.3301 0.0035 0.110 Uiso 1 1 calc R . .
C22 C 0.8124(10) 0.4606(4) 0.0445(6) 0.078(2) Uani 1 1 d . . .
C23 C 0.7867(8) 0.5450(4) 0.0256(5) 0.0596(17) Uani 1 1 d . . .
C24 C 0.9241(13) 0.4595(6) 0.1177(7) 0.096(3) Uani 1 1 d . . .
H24 H 0.9476 0.4056 0.1304 0.115 Uiso 1 1 calc R . .
C25 C 0.9928(11) 0.5332(6) 0.1666(7) 0.089(3) Uani 1 1 d . . .
H25 H 1.0597 0.5318 0.2152 0.107 Uiso 1 1 calc R . .
C26 C 0.9641(10) 0.6137(5) 0.1447(5) 0.073(2) Uani 1 1 d . . .
H26 H 1.0168 0.6651 0.1783 0.088 Uiso 1 1 calc R . .
C27 C 0.3829(7) 0.8044(3) 0.3194(3) 0.104(3) Uani 1 1 d GU . .
H27 H 0.4102 0.7483 0.2913 0.125 Uiso 1 1 calc R . .
C28 C 0.2388(6) 0.8154(5) 0.3513(4) 0.114(3) Uani 1 1 d GU . .
H28 H 0.1697 0.7666 0.3445 0.137 Uiso 1 1 calc R . .
C29 C 0.1980(5) 0.8992(5) 0.3934(4) 0.107(3) Uani 1 1 d GU . .
H29 H 0.1016 0.9066 0.4147 0.128 Uiso 1 1 calc R . .
C30 C 0.3014(6) 0.9721(4) 0.4037(3) 0.098(3) Uani 1 1 d GU . .
C31 C 0.4455(5) 0.9611(3) 0.3718(3) 0.075(2) Uani 1 1 d G . .
N4 N 0.4862(4) 0.8773(4) 0.3297(3) 0.0732(18) Uani 1 1 d G . .
C32 C 0.2605(11) 1.0567(8) 0.4449(5) 0.097(3) Uani 1 1 d U . .
H32 H 0.1637 1.0643 0.4658 0.116 Uiso 1 1 calc R . .
C33 C 0.3599(15) 1.1272(9) 0.4547(6) 0.117(4) Uani 1 1 d U . .
H33 H 0.3314 1.1833 0.4821 0.140 Uiso 1 1 calc R . .
C34 C 0.5092(6) 1.1169(4) 0.4233(3) 0.093(3) Uani 1 1 d GU . .
C36 C 0.6155(9) 1.1883(3) 0.4327(4) 0.125(4) Uani 1 1 d GU . .
H36 H 0.5905 1.2451 0.4601 0.150 Uiso 1 1 calc R . .
C37 C 0.7594(8) 1.1748(3) 0.4009(4) 0.121(4) Uani 1 1 d GU . .
H37 H 0.8305 1.2225 0.4072 0.145 Uiso 1 1 calc R . .
C38 C 0.7969(5) 1.0899(4) 0.3598(4) 0.090(2) Uani 1 1 d GU . .
H38 H 0.8931 1.0808 0.3386 0.108 Uiso 1 1 calc R . .
N5 N 0.6905(5) 1.0185(3) 0.3505(3) 0.0705(17) Uani 1 1 d G . .
C35 C 0.5467(5) 1.0320(4) 0.3822(3) 0.078(2) Uani 1 1 d G . .
C39 C 0.8009(8) 0.7291(4) 0.3455(4) 0.0529(15) Uani 1 1 d . . .
C40 C 0.8571(8) 0.6594(4) 0.3922(4) 0.0551(15) Uani 1 1 d . . .
C41 C 0.994(2) 0.6691(12) 0.4360(13) 0.079(4) Uani 0.50 1 d PU . 2
H41 H 1.0504 0.7229 0.4455 0.094 Uiso 0.50 1 calc PR . 2
C42 C 1.0561(19) 0.6006(11) 0.4689(12) 0.081(4) Uani 0.50 1 d PU . 2
H42 H 1.1621 0.6032 0.4857 0.097 Uiso 0.50 1 calc PR . 2
C43 C 0.9699(9) 0.5325(4) 0.4769(5) 0.0659(18) Uani 1 1 d . . .
C44 C 0.903(2) 0.5083(10) 0.3957(10) 0.071(4) Uani 0.50 1 d PU . 1
H44 H 0.8961 0.4490 0.3657 0.085 Uiso 0.50 1 calc PR . 1
C45 C 0.844(2) 0.5713(11) 0.3577(10) 0.070(4) Uani 0.50 1 d PU . 1
H45 H 0.7906 0.5520 0.3029 0.084 Uiso 0.50 1 calc PR . 1
C44' C 0.825(3) 0.5199(13) 0.4289(14) 0.093(6) Uani 0.50 1 d PU . 2
H44' H 0.7677 0.4668 0.4224 0.111 Uiso 0.50 1 calc PR . 2
C42' C 0.992(3) 0.6233(11) 0.5211(12) 0.091(5) Uani 0.50 1 d PU . 1
H42A H 0.9493 0.6305 0.5765 0.109 Uiso 0.50 1 calc PR . 1
H42B H 1.1025 0.6377 0.5332 0.109 Uiso 0.50 1 calc PR . 1
C41' C 0.928(3) 0.6845(11) 0.4797(12) 0.085(5) Uani 0.50 1 d PU . 1
H41A H 1.0091 0.7295 0.4815 0.102 Uiso 0.50 1 calc PR . 1
H41B H 0.8500 0.7134 0.5151 0.102 Uiso 0.50 1 calc PR . 1
C45' C 0.766(3) 0.5853(14) 0.3903(14) 0.097(6) Uani 0.50 1 d PU . 2
H45' H 0.6646 0.5786 0.3635 0.117 Uiso 0.50 1 calc PR . 2
O2A O 0.572(2) 0.8416(13) 0.0081(13) 0.068(5) Uani 0.40 1 d P . 2

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 0.500 0.500 0.500 276 20 ' '
_platon_squeeze_details          
;
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.233(4) 1_655 ?
Cd1 O8 2.262(4) . ?
Cd1 O1 2.281(4) . ?
Cd1 N4 2.344(4) . ?
Cd1 N5 2.381(4) . ?
Cd1 O7 2.531(5) . ?
Cd2 O5 2.236(6) 2_775 ?
Cd2 N2 2.319(5) . ?
Cd2 O1 2.316(4) . ?
Cd2 N3 2.352(6) . ?
Cd2 O3 2.373(4) 1_655 ?
Cd2 O2A 2.533(19) . ?
O1 C1 1.240(6) . ?
O2 C1 1.274(14) . ?
O3 C13 1.257(7) . ?
O3 Cd2 2.373(4) 1_455 ?
O4 C13 1.262(7) . ?
O4 Cd1 2.233(4) 1_455 ?
O5 C14 1.215(10) . ?
O5 Cd2 2.236(6) 2_775 ?
O6 C14 1.234(11) . ?
O7 C39 1.202(8) . ?
O8 C39 1.248(7) . ?
N1 C12 1.364(8) . ?
N1 C8 1.391(8) . ?
N2 C15 1.325(10) . ?
N2 C19 1.380(8) . ?
N3 C26 1.332(10) . ?
N3 C23 1.384(8) . ?
C1 O2A 1.261(19) . ?
C1 C2 1.513(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.410(7) . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.389(8) . ?
C4 C13 1.514(7) . ?
C5 C6 1.376(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.505(7) . ?
C8 C9 1.331(8) . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(9) . ?
C11 C14 1.508(9) . ?
C12 H12 0.9300 . ?
C15 C16 1.453(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.322(13) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(9) . ?
C18 C20 1.461(11) . ?
C19 C23 1.398(10) . ?
C20 C21 1.341(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.430(10) . ?
C22 C24 1.450(13) . ?
C24 C25 1.314(13) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.3900 . ?
C27 N4 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 C32 1.396(11) . ?
C31 C35 1.355(7) . ?
C31 N4 1.3900 . ?
C32 C33 1.342(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.428(12) . ?
C33 H33 0.9300 . ?
C34 C36 1.3900 . ?
C34 C35 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9300 . ?
C37 C38 1.3900 . ?
C37 H37 0.9300 . ?
C38 N5 1.3900 . ?
C38 H38 0.9300 . ?
N5 C35 1.3900 . ?
C39 C40 1.518(8) . ?
C40 C41 1.303(18) . ?
C40 C45 1.347(17) . ?
C40 C45' 1.37(2) . ?
C40 C41' 1.431(18) . ?
C41 C42 1.39(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.312(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.333(17) . ?
C43 C44' 1.39(2) . ?
C43 C42' 1.418(18) . ?
C43 C43 1.463(12) 2_766 ?
C44 C45 1.35(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C44' C45' 1.39(3) . ?
C44' H44' 0.9300 . ?
C42' C41' 1.38(2) . ?
C42' H42A 0.9700 . ?
C42' H42B 0.9700 . ?
C41' H41A 0.9700 . ?
C41' H41B 0.9700 . ?
C45' H45' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O8 98.72(18) 1_655 . ?
O4 Cd1 O1 90.64(17) 1_655 . ?
O8 Cd1 O1 135.51(16) . . ?
O4 Cd1 N4 148.58(17) 1_655 . ?
O8 Cd1 N4 98.47(17) . . ?
O1 Cd1 N4 95.25(15) . . ?
O4 Cd1 N5 79.90(16) 1_655 . ?
O8 Cd1 N5 106.34(16) . . ?
O1 Cd1 N5 118.12(14) . . ?
N4 Cd1 N5 70.10(17) . . ?
O4 Cd1 O7 125.6(2) 1_655 . ?
O8 Cd1 O7 52.94(17) . . ?
O1 Cd1 O7 86.49(17) . . ?
N4 Cd1 O7 85.6(2) . . ?
N5 Cd1 O7 146.05(18) . . ?
O5 Cd2 N2 118.6(2) 2_775 . ?
O5 Cd2 O1 108.3(2) 2_775 . ?
N2 Cd2 O1 109.13(18) . . ?
O5 Cd2 N3 135.9(2) 2_775 . ?
N2 Cd2 N3 71.7(2) . . ?
O1 Cd2 N3 107.20(16) . . ?
O5 Cd2 O3 80.73(19) 2_775 1_655 ?
N2 Cd2 O3 151.62(18) . 1_655 ?
O1 Cd2 O3 80.84(14) . 1_655 ?
N3 Cd2 O3 79.96(18) . 1_655 ?
O5 Cd2 O2A 81.9(4) 2_775 . ?
N2 Cd2 O2A 85.5(5) . . ?
O1 Cd2 O2A 51.4(4) . . ?
N3 Cd2 O2A 141.8(4) . . ?
O3 Cd2 O2A 119.4(5) 1_655 . ?
C1 O1 Cd1 134.5(4) . . ?
C1 O1 Cd2 102.1(3) . . ?
Cd1 O1 Cd2 117.63(16) . . ?
C13 O3 Cd2 125.3(4) . 1_455 ?
C13 O4 Cd1 114.5(4) . 1_455 ?
C14 O5 Cd2 107.1(6) . 2_775 ?
C39 O7 Cd1 86.3(4) . . ?
C39 O8 Cd1 98.0(4) . . ?
C12 N1 C8 119.3(6) . . ?
C15 N2 C19 118.9(6) . . ?
C15 N2 Cd2 124.7(5) . . ?
C19 N2 Cd2 116.4(5) . . ?
C26 N3 C23 119.9(6) . . ?
C26 N3 Cd2 126.2(5) . . ?
C23 N3 Cd2 113.9(5) . . ?
O1 C1 O2A 115.2(10) . . ?
O1 C1 O2 121.2(8) . . ?
O2A C1 O2 31.1(8) . . ?
O1 C1 C2 119.6(5) . . ?
O2A C1 C2 123.0(10) . . ?
O2 C1 C2 116.7(7) . . ?
C3 C2 C7 119.2(5) . . ?
C3 C2 C1 117.0(5) . . ?
C7 C2 C1 123.8(5) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 118.6(5) . . ?
C3 C4 C13 120.6(5) . . ?
C5 C4 C13 120.8(5) . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.7(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 118.4(5) . . ?
C6 C7 C8 118.3(5) . . ?
C2 C7 C8 123.4(5) . . ?
C9 C8 N1 120.1(5) . . ?
C9 C8 C7 121.2(5) . . ?
N1 C8 C7 118.6(5) . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.7(6) . . ?
C12 C11 C14 119.2(6) . . ?
C10 C11 C14 121.9(7) . . ?
C11 C12 N1 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
N1 C12 H12 119.1 . . ?
O3 C13 O4 123.8(5) . . ?
O3 C13 C4 119.4(5) . . ?
O4 C13 C4 116.7(5) . . ?
O5 C14 O6 120.5(7) . . ?
O5 C14 C11 120.1(8) . . ?
O6 C14 C11 119.3(8) . . ?
N2 C15 C16 120.6(8) . . ?
N2 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 118.6(9) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
C16 C17 C18 122.3(8) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 117.3(7) . . ?
C19 C18 C20 119.7(8) . . ?
C17 C18 C20 122.9(8) . . ?
N2 C19 C18 122.3(7) . . ?
N2 C19 C23 117.8(6) . . ?
C18 C19 C23 119.9(7) . . ?
C21 C20 C18 119.2(8) . . ?
C21 C20 H20 120.4 . . ?
C18 C20 H20 120.4 . . ?
C20 C21 C22 122.4(8) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C23 118.2(9) . . ?
C21 C22 C24 125.0(8) . . ?
C23 C22 C24 116.9(7) . . ?
N3 C23 C19 120.2(6) . . ?
N3 C23 C22 119.4(7) . . ?
C19 C23 C22 120.4(7) . . ?
C25 C24 C22 121.4(8) . . ?
C25 C24 H24 119.3 . . ?
C22 C24 H24 119.3 . . ?
C24 C25 C26 119.2(9) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N3 C26 C25 123.1(8) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
C28 C27 N4 120.0 . . ?
C28 C27 H27 120.0 . . ?
N4 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C32 119.7(6) . . ?
C29 C30 C32 120.3(6) . . ?
C35 C31 C30 120.1(4) . . ?
C35 C31 N4 119.9(4) . . ?
C30 C31 N4 120.0 . . ?
C31 N4 C27 120.0 . . ?
C31 N4 Cd1 116.0(3) . . ?
C27 N4 Cd1 124.0(3) . . ?
C33 C32 C30 120.4(8) . . ?
C33 C32 H32 119.8 . . ?
C30 C32 H32 119.8 . . ?
C32 C33 C34 120.6(9) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C36 C34 C35 120.0 . . ?
C36 C34 C33 122.2(7) . . ?
C35 C34 C33 117.8(7) . . ?
C37 C36 C34 120.0 . . ?
C37 C36 H36 120.0 . . ?
C34 C36 H36 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 N5 120.0 . . ?
C37 C38 H38 120.0 . . ?
N5 C38 H38 120.0 . . ?
C35 N5 C38 120.0 . . ?
C35 N5 Cd1 115.4(3) . . ?
C38 N5 Cd1 124.6(3) . . ?
C31 C35 N5 118.6(4) . . ?
C31 C35 C34 121.4(4) . . ?
N5 C35 C34 120.0 . . ?
O7 C39 O8 122.7(6) . . ?
O7 C39 C40 120.2(6) . . ?
O8 C39 C40 117.1(6) . . ?
C41 C40 C45 101.9(12) . . ?
C41 C40 C45' 118.2(11) . . ?
C45 C40 C45' 38.5(10) . . ?
C41 C40 C41' 39.5(10) . . ?
C45 C40 C41' 114.5(10) . . ?
C45' C40 C41' 103.8(12) . . ?
C41 C40 C39 120.7(8) . . ?
C45 C40 C39 124.7(8) . . ?
C45' C40 C39 121.1(10) . . ?
C41' C40 C39 120.8(8) . . ?
C40 C41 C42 121.5(14) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C43 C42 C41 121.9(14) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C42 C43 C44 98.3(12) . . ?
C42 C43 C44' 115.3(11) . . ?
C44 C43 C44' 37.9(10) . . ?
C42 C43 C42' 44.6(10) . . ?
C44 C43 C42' 121.1(10) . . ?
C44' C43 C42' 108.3(13) . . ?
C42 C43 C43 122.0(10) . 2_766 ?
C44 C43 C43 121.8(10) . 2_766 ?
C44' C43 C43 122.1(10) . 2_766 ?
C42' C43 C43 117.1(10) . 2_766 ?
C43 C44 C45 118.9(13) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C44 C45 C40 125.8(14) . . ?
C44 C45 H45 117.1 . . ?
C40 C45 H45 117.1 . . ?
C43 C44' C45' 121.3(16) . . ?
C43 C44' H44' 119.4 . . ?
C45' C44' H44' 119.4 . . ?
C41' C42' C43 117.2(15) . . ?
C41' C42' H42A 108.0 . . ?
C43 C42' H42A 108.0 . . ?
C41' C42' H42B 108.0 . . ?
C43 C42' H42B 108.0 . . ?
H42A C42' H42B 107.2 . . ?
C42' C41' C40 121.9(15) . . ?
C42' C41' H41A 106.9 . . ?
C40 C41' H41A 106.9 . . ?
C42' C41' H41B 106.9 . . ?
C40 C41' H41B 106.9 . . ?
H41A C41' H41B 106.7 . . ?
C40 C45' C44' 119.3(17) . . ?
C40 C45' H45' 120.4 . . ?
C44' C45' H45' 120.4 . . ?
C1 O2A Cd2 90.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Cd1 O1 C1 -95.1(6) 1_655 . . . ?
O8 Cd1 O1 C1 161.7(5) . . . . ?
N4 Cd1 O1 C1 54.0(6) . . . . ?
N5 Cd1 O1 C1 -16.2(6) . . . . ?
O7 Cd1 O1 C1 139.2(6) . . . . ?
O4 Cd1 O1 Cd2 52.5(2) 1_655 . . . ?
O8 Cd1 O1 Cd2 -50.6(3) . . . . ?
N4 Cd1 O1 Cd2 -158.4(2) . . . . ?
N5 Cd1 O1 Cd2 131.4(2) . . . . ?
O7 Cd1 O1 Cd2 -73.1(3) . . . . ?
O5 Cd2 O1 C1 66.8(4) 2_775 . . . ?
N2 Cd2 O1 C1 -63.7(4) . . . . ?
N3 Cd2 O1 C1 -139.8(4) . . . . ?
O3 Cd2 O1 C1 143.8(4) 1_655 . . . ?
O2A Cd2 O1 C1 3.8(7) . . . . ?
O5 Cd2 O1 Cd1 -90.2(3) 2_775 . . . ?
N2 Cd2 O1 Cd1 139.3(2) . . . . ?
N3 Cd2 O1 Cd1 63.2(3) . . . . ?
O3 Cd2 O1 Cd1 -13.2(2) 1_655 . . . ?
O2A Cd2 O1 Cd1 -153.2(6) . . . . ?
O4 Cd1 O7 C39 73.2(5) 1_655 . . . ?
O8 Cd1 O7 C39 1.1(4) . . . . ?
O1 Cd1 O7 C39 161.5(5) . . . . ?
N4 Cd1 O7 C39 -103.0(5) . . . . ?
N5 Cd1 O7 C39 -59.5(6) . . . . ?
O4 Cd1 O8 C39 -129.6(4) 1_655 . . . ?
O1 Cd1 O8 C39 -29.7(5) . . . . ?
N4 Cd1 O8 C39 76.8(4) . . . . ?
N5 Cd1 O8 C39 148.4(4) . . . . ?
O7 Cd1 O8 C39 -1.1(4) . . . . ?
O5 Cd2 N2 C15 -47.7(6) 2_775 . . . ?
O1 Cd2 N2 C15 76.9(6) . . . . ?
N3 Cd2 N2 C15 179.3(6) . . . . ?
O3 Cd2 N2 C15 -176.4(5) 1_655 . . . ?
O2A Cd2 N2 C15 30.5(7) . . . . ?
O5 Cd2 N2 C19 134.9(4) 2_775 . . . ?
O1 Cd2 N2 C19 -100.5(4) . . . . ?
N3 Cd2 N2 C19 1.9(4) . . . . ?
O3 Cd2 N2 C19 6.2(6) 1_655 . . . ?
O2A Cd2 N2 C19 -146.9(6) . . . . ?
O5 Cd2 N3 C26 66.2(6) 2_775 . . . ?
N2 Cd2 N3 C26 178.8(6) . . . . ?
O1 Cd2 N3 C26 -76.2(6) . . . . ?
O3 Cd2 N3 C26 0.9(5) 1_655 . . . ?
O2A Cd2 N3 C26 -124.7(9) . . . . ?
O5 Cd2 N3 C23 -114.5(5) 2_775 . . . ?
N2 Cd2 N3 C23 -1.9(4) . . . . ?
O1 Cd2 N3 C23 103.2(4) . . . . ?
O3 Cd2 N3 C23 -179.8(4) 1_655 . . . ?
O2A Cd2 N3 C23 54.6(9) . . . . ?
Cd1 O1 C1 O2A 144.4(11) . . . . ?
Cd2 O1 C1 O2A -6.6(12) . . . . ?
Cd1 O1 C1 O2 179.1(6) . . . . ?
Cd2 O1 C1 O2 28.2(8) . . . . ?
Cd1 O1 C1 C2 -19.4(8) . . . . ?
Cd2 O1 C1 C2 -170.4(4) . . . . ?
O1 C1 C2 C3 -90.9(7) . . . . ?
O2A C1 C2 C3 106.6(12) . . . . ?
O2 C1 C2 C3 71.4(8) . . . . ?
O1 C1 C2 C7 89.8(6) . . . . ?
O2A C1 C2 C7 -72.6(14) . . . . ?
O2 C1 C2 C7 -107.9(8) . . . . ?
C7 C2 C3 C4 -2.3(8) . . . . ?
C1 C2 C3 C4 178.5(5) . . . . ?
C2 C3 C4 C5 2.5(8) . . . . ?
C2 C3 C4 C13 -178.7(5) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C13 C4 C5 C6 -179.9(5) . . . . ?
C4 C5 C6 C7 -0.5(9) . . . . ?
C5 C6 C7 C2 0.7(8) . . . . ?
C5 C6 C7 C8 -179.6(5) . . . . ?
C3 C2 C7 C6 0.7(7) . . . . ?
C1 C2 C7 C6 179.9(5) . . . . ?
C3 C2 C7 C8 -179.1(5) . . . . ?
C1 C2 C7 C8 0.2(8) . . . . ?
C12 N1 C8 C9 0.4(8) . . . . ?
C12 N1 C8 C7 177.0(5) . . . . ?
C6 C7 C8 C9 24.2(8) . . . . ?
C2 C7 C8 C9 -156.1(5) . . . . ?
C6 C7 C8 N1 -152.4(5) . . . . ?
C2 C7 C8 N1 27.3(7) . . . . ?
N1 C8 C9 C10 0.9(9) . . . . ?
C7 C8 C9 C10 -175.6(6) . . . . ?
C8 C9 C10 C11 -1.3(10) . . . . ?
C9 C10 C11 C12 0.5(9) . . . . ?
C9 C10 C11 C14 174.8(6) . . . . ?
C10 C11 C12 N1 0.8(9) . . . . ?
C14 C11 C12 N1 -173.7(6) . . . . ?
C8 N1 C12 C11 -1.2(9) . . . . ?
Cd2 O3 C13 O4 77.2(7) 1_455 . . . ?
Cd2 O3 C13 C4 -105.1(5) 1_455 . . . ?
Cd1 O4 C13 O3 6.3(7) 1_455 . . . ?
Cd1 O4 C13 C4 -171.4(4) 1_455 . . . ?
C3 C4 C13 O3 -11.2(8) . . . . ?
C5 C4 C13 O3 167.6(5) . . . . ?
C3 C4 C13 O4 166.6(5) . . . . ?
C5 C4 C13 O4 -14.6(8) . . . . ?
Cd2 O5 C14 O6 -22.6(11) 2_775 . . . ?
Cd2 O5 C14 C11 159.8(5) 2_775 . . . ?
C12 C11 C14 O5 -7.6(10) . . . . ?
C10 C11 C14 O5 178.2(7) . . . . ?
C12 C11 C14 O6 174.8(9) . . . . ?
C10 C11 C14 O6 0.5(12) . . . . ?
C19 N2 C15 C16 0.3(11) . . . . ?
Cd2 N2 C15 C16 -177.0(6) . . . . ?
N2 C15 C16 C17 0.7(13) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C16 C17 C18 C19 -0.2(12) . . . . ?
C16 C17 C18 C20 179.1(8) . . . . ?
C15 N2 C19 C18 -1.2(9) . . . . ?
Cd2 N2 C19 C18 176.3(5) . . . . ?
C15 N2 C19 C23 -179.3(6) . . . . ?
Cd2 N2 C19 C23 -1.8(7) . . . . ?
C17 C18 C19 N2 1.1(10) . . . . ?
C20 C18 C19 N2 -178.1(6) . . . . ?
C17 C18 C19 C23 179.2(6) . . . . ?
C20 C18 C19 C23 0.0(10) . . . . ?
C19 C18 C20 C21 -2.2(11) . . . . ?
C17 C18 C20 C21 178.6(8) . . . . ?
C18 C20 C21 C22 2.2(13) . . . . ?
C20 C21 C22 C23 0.0(12) . . . . ?
C20 C21 C22 C24 179.6(8) . . . . ?
C26 N3 C23 C19 -178.9(6) . . . . ?
Cd2 N3 C23 C19 1.7(7) . . . . ?
C26 N3 C23 C22 0.7(9) . . . . ?
Cd2 N3 C23 C22 -178.7(5) . . . . ?
N2 C19 C23 N3 0.0(9) . . . . ?
C18 C19 C23 N3 -178.2(6) . . . . ?
N2 C19 C23 C22 -179.6(6) . . . . ?
C18 C19 C23 C22 2.2(9) . . . . ?
C21 C22 C23 N3 178.1(6) . . . . ?
C24 C22 C23 N3 -1.5(10) . . . . ?
C21 C22 C23 C19 -2.3(10) . . . . ?
C24 C22 C23 C19 178.1(7) . . . . ?
C21 C22 C24 C25 -176.6(9) . . . . ?
C23 C22 C24 C25 3.0(13) . . . . ?
C22 C24 C25 C26 -3.6(15) . . . . ?
C23 N3 C26 C25 -1.3(11) . . . . ?
Cd2 N3 C26 C25 178.0(6) . . . . ?
C24 C25 C26 N3 2.8(14) . . . . ?
N4 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C28 C29 C30 C32 179.2(6) . . . . ?
C29 C30 C31 C35 -179.6(5) . . . . ?
C32 C30 C31 C35 1.2(6) . . . . ?
C29 C30 C31 N4 0.0 . . . . ?
C32 C30 C31 N4 -179.2(6) . . . . ?
C35 C31 N4 C27 179.6(5) . . . . ?
C30 C31 N4 C27 0.0 . . . . ?
C35 C31 N4 Cd1 -2.0(4) . . . . ?
C30 C31 N4 Cd1 178.4(3) . . . . ?
C28 C27 N4 C31 0.0 . . . . ?
C28 C27 N4 Cd1 -178.3(3) . . . . ?
O4 Cd1 N4 C31 -15.8(4) 1_655 . . . ?
O8 Cd1 N4 C31 106.7(3) . . . . ?
O1 Cd1 N4 C31 -115.7(2) . . . . ?
N5 Cd1 N4 C31 2.3(2) . . . . ?
O7 Cd1 N4 C31 158.2(3) . . . . ?
O4 Cd1 N4 C27 162.5(3) 1_655 . . . ?
O8 Cd1 N4 C27 -75.0(3) . . . . ?
O1 Cd1 N4 C27 62.6(3) . . . . ?
N5 Cd1 N4 C27 -179.4(3) . . . . ?
O7 Cd1 N4 C27 -23.5(3) . . . . ?
C31 C30 C32 C33 -0.6(11) . . . . ?
C29 C30 C32 C33 -179.8(7) . . . . ?
C30 C32 C33 C34 -0.2(14) . . . . ?
C32 C33 C34 C36 -179.6(7) . . . . ?
C32 C33 C34 C35 0.4(12) . . . . ?
C35 C34 C36 C37 0.0 . . . . ?
C33 C34 C36 C37 -180.0(7) . . . . ?
C34 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 N5 0.0 . . . . ?
C37 C38 N5 C35 0.0 . . . . ?
C37 C38 N5 Cd1 177.0(3) . . . . ?
O4 Cd1 N5 C35 168.0(3) 1_655 . . . ?
O8 Cd1 N5 C35 -95.8(3) . . . . ?
O1 Cd1 N5 C35 82.7(3) . . . . ?
N4 Cd1 N5 C35 -2.5(2) . . . . ?
O7 Cd1 N5 C35 -49.3(4) . . . . ?
O4 Cd1 N5 C38 -9.1(3) 1_655 . . . ?
O8 Cd1 N5 C38 87.1(3) . . . . ?
O1 Cd1 N5 C38 -94.4(3) . . . . ?
N4 Cd1 N5 C38 -179.6(3) . . . . ?
O7 Cd1 N5 C38 133.5(4) . . . . ?
C30 C31 C35 N5 179.2(3) . . . . ?
N4 C31 C35 N5 -0.4(5) . . . . ?
C30 C31 C35 C34 -1.0(5) . . . . ?
N4 C31 C35 C34 179.4(3) . . . . ?
C38 N5 C35 C31 179.8(5) . . . . ?
Cd1 N5 C35 C31 2.5(4) . . . . ?
C38 N5 C35 C34 0.0 . . . . ?
Cd1 N5 C35 C34 -177.3(3) . . . . ?
C36 C34 C35 C31 -179.8(5) . . . . ?
C33 C34 C35 C31 0.2(7) . . . . ?
C36 C34 C35 N5 0.0 . . . . ?
C33 C34 C35 N5 180.0(6) . . . . ?
Cd1 O7 C39 O8 -1.9(7) . . . . ?
Cd1 O7 C39 C40 -178.6(6) . . . . ?
Cd1 O8 C39 O7 2.2(8) . . . . ?
Cd1 O8 C39 C40 178.9(5) . . . . ?
O7 C39 C40 C41 150.2(13) . . . . ?
O8 C39 C40 C41 -26.6(14) . . . . ?
O7 C39 C40 C45 15.6(15) . . . . ?
O8 C39 C40 C45 -161.2(12) . . . . ?
O7 C39 C40 C45' -30.4(16) . . . . ?
O8 C39 C40 C45' 152.8(13) . . . . ?
O7 C39 C40 C41' -163.5(13) . . . . ?
O8 C39 C40 C41' 19.7(14) . . . . ?
C45 C40 C41 C42 -27(2) . . . . ?
C45' C40 C41 C42 10(3) . . . . ?
C41' C40 C41 C42 87(2) . . . . ?
C39 C40 C41 C42 -170.8(15) . . . . ?
C40 C41 C42 C43 -17(3) . . . . ?
C41 C42 C43 C44 53(2) . . . . ?
C41 C42 C43 C44' 18(3) . . . . ?
C41 C42 C43 C42' -73(2) . . . . ?
C41 C42 C43 C43 -170.7(16) . . . 2_766 ?
C42 C43 C44 C45 -46(2) . . . . ?
C44' C43 C44 C45 75(2) . . . . ?
C42' C43 C44 C45 -5(3) . . . . ?
C43 C43 C44 C45 177.6(15) 2_766 . . . ?
C43 C44 C45 C40 5(3) . . . . ?
C41 C40 C45 C44 34(2) . . . . ?
C45' C40 C45 C44 -87(3) . . . . ?
C41' C40 C45 C44 -6(3) . . . . ?
C39 C40 C45 C44 175.2(16) . . . . ?
C42 C43 C44' C45' -13(3) . . . . ?
C44 C43 C44' C45' -83(3) . . . . ?
C42' C43 C44' C45' 35(3) . . . . ?
C43 C43 C44' C45' 175.6(19) 2_766 . . . ?
C42 C43 C42' C41' 74(2) . . . . ?
C44 C43 C42' C41' 6(3) . . . . ?
C44' C43 C42' C41' -34(2) . . . . ?
C43 C43 C42' C41' -176.6(17) 2_766 . . . ?
C43 C42' C41' C40 -7(3) . . . . ?
C41 C40 C41' C42' -72(2) . . . . ?
C45 C40 C41' C42' 7(3) . . . . ?
C45' C40 C41' C42' 46(3) . . . . ?
C39 C40 C41' C42' -174.3(17) . . . . ?
C41 C40 C45' C44' -5(3) . . . . ?
C45 C40 C45' C44' 67(2) . . . . ?
C41' C40 C45' C44' -45(3) . . . . ?
C39 C40 C45' C44' 175.6(17) . . . . ?
C43 C44' C45' C40 7(4) . . . . ?
O1 C1 O2A Cd2 5.9(10) . . . . ?
O2 C1 O2A Cd2 -103(3) . . . . ?
C2 C1 O2A Cd2 169.1(5) . . . . ?
O5 Cd2 O2A C1 -124.9(10) 2_775 . . . ?
N2 Cd2 O2A C1 115.3(10) . . . . ?
O1 Cd2 O2A C1 -3.6(7) . . . . ?
N3 Cd2 O2A C1 62.7(14) . . . . ?
O3 Cd2 O2A C1 -50.5(11) 1_655 . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.348
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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_218_5_cd2
_database_code_depnum_ccdc_archive 'CCDC 1402749'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H23 Cd2 N13 O6'
_chemical_formula_weight         910.43

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   I2/a
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 0.250 0.915 0.500 200 22 ' '
2 0.250 0.585 1.000 200 22 ' '
3 0.212 0.187 0.308 8 0 ' '
4 0.212 0.312 0.808 8 0 ' '
5 0.288 0.312 0.192 8 0 ' '
6 0.288 0.187 0.692 8 0 ' '
7 0.750 0.085 0.500 200 22 ' '
8 0.750 0.415 1.000 200 22 ' '
9 0.712 0.812 0.308 8 0 ' '
10 0.712 0.687 0.808 8 0 ' '
11 0.788 0.687 0.192 8 0 ' '
12 0.788 0.812 0.692 8 0 ' '
_platon_squeeze_details          
;
;
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   29.1344(11)
_cell_length_b                   8.6686(3)
_cell_length_c                   31.9584(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.448(5)
_cell_angle_gamma                90.00
_cell_volume                     7459.6(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3600
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7299
_exptl_absorpt_correction_T_max  0.7953
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13074
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6595
_reflns_number_gt                5159
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0906P)²+55.2275P] 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         6595
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1725
_refine_ls_wR_factor_gt          0.1538
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.057129(18) 0.12760(6) 0.121982(16) 0.03358(18) Uani 1 1 d . . .
Cd2 Cd 0.157064(18) -0.23488(6) 0.318228(17) 0.03711(18) Uani 1 1 d . . .
O1 O 0.2665(2) 0.5891(9) 0.1319(3) 0.085(2) Uani 1 1 d . . .
O2 O 0.27291(18) 0.6919(7) 0.19619(19) 0.0547(15) Uani 1 1 d . . .
O3 O 0.0991(2) 0.3967(7) 0.02844(19) 0.0599(16) Uani 1 1 d . . .
O4 O 0.05177(19) 0.2996(6) 0.06167(16) 0.0449(12) Uani 1 1 d . . .
O5 O -0.10680(19) 0.3007(7) 0.14538(18) 0.0473(13) Uani 1 1 d . . .
O6 O -0.12383(19) 0.5496(7) 0.1416(2) 0.0608(16) Uani 1 1 d . . .
N1 N 0.02770(19) 0.3603(6) 0.13656(19) 0.0315(12) Uani 1 1 d . . .
N2 N 0.1400(2) 0.1080(7) 0.1695(2) 0.0402(14) Uani 1 1 d . . .
N3 N 0.05862(19) 0.0050(6) 0.18644(18) 0.0335(12) Uani 1 1 d . . .
N4 N 0.1950(2) 0.0015(7) 0.2302(2) 0.0477(16) Uani 1 1 d . . .
H4 H 0.2072 -0.0485 0.2553 0.057 Uiso 1 1 calc R . .
N5 N 0.1052(2) -0.1020(7) 0.25357(19) 0.0355(13) Uani 1 1 d . . .
N6 N -0.0284(2) 0.0291(7) 0.0802(2) 0.0429(14) Uani 1 1 d . . .
N7 N 0.0620(2) -0.0619(7) 0.07386(19) 0.0388(13) Uani 1 1 d . . .
N8 N -0.0712(2) -0.1487(7) 0.0304(2) 0.0441(15) Uani 1 1 d . . .
H8 H -0.0780 -0.2211 0.0105 0.053 Uiso 1 1 calc R . .
N9 N 0.0255(2) -0.2143(7) 0.0161(2) 0.0420(14) Uani 1 1 d . . .
H9 H 0.0026 -0.2644 -0.0048 0.050 Uiso 1 1 calc R . .
N10 N 0.1177(3) -0.4707(7) 0.2888(2) 0.0494(16) Uani 1 1 d . . .
N11 N 0.1985(3) -0.4386(11) 0.3703(3) 0.067(2) Uani 1 1 d . . .
N12 N 0.1082(3) -0.7189(8) 0.2986(3) 0.068(2) Uani 1 1 d . . .
H12 H 0.1135 -0.8087 0.3110 0.082 Uiso 1 1 calc R . .
N13 N 0.1992(4) -0.6819(14) 0.3880(4) 0.115(4) Uani 1 1 d . . .
H13 H 0.1916 -0.7783 0.3864 0.138 Uiso 1 1 calc R . .
C1 C 0.2481(3) 0.6222(9) 0.1590(3) 0.0475(19) Uani 1 1 d . . .
C2 C 0.1947(2) 0.5887(8) 0.1503(2) 0.0375(16) Uani 1 1 d . . .
C3 C 0.1649(3) 0.5088(8) 0.1120(2) 0.0389(16) Uani 1 1 d . . .
H3 H 0.1782 0.4780 0.0911 0.047 Uiso 1 1 calc R . .
C4 C 0.1157(2) 0.4731(8) 0.1038(2) 0.0319(14) Uani 1 1 d . . .
C5 C 0.0869(3) 0.3841(8) 0.0615(2) 0.0352(15) Uani 1 1 d . . .
C6 C 0.0956(2) 0.5246(8) 0.1348(2) 0.0324(14) Uani 1 1 d . . .
C7 C 0.1251(3) 0.6079(8) 0.1725(2) 0.0410(17) Uani 1 1 d . . .
H7 H 0.1116 0.6447 0.1927 0.049 Uiso 1 1 calc R . .
C8 C 0.1751(3) 0.6373(9) 0.1805(3) 0.0431(18) Uani 1 1 d . . .
H8A H 0.1950 0.6899 0.2065 0.052 Uiso 1 1 calc R . .
C9 C 0.0433(2) 0.5029(8) 0.1314(2) 0.0288(14) Uani 1 1 d . . .
C10 C -0.0170(3) 0.3467(8) 0.1394(2) 0.0356(15) Uani 1 1 d . . .
H10 H -0.0272 0.2490 0.1443 0.043 Uiso 1 1 calc R . .
C11 C -0.0487(2) 0.4697(8) 0.1355(2) 0.0321(14) Uani 1 1 d . . .
C12 C -0.0974(2) 0.4387(9) 0.1405(2) 0.0396(17) Uani 1 1 d . . .
C13 C -0.0329(2) 0.6130(8) 0.1298(2) 0.0363(16) Uani 1 1 d . . .
H13A H -0.0534 0.6981 0.1266 0.044 Uiso 1 1 calc R . .
C14 C 0.0142(3) 0.6309(8) 0.1287(2) 0.0381(16) Uani 1 1 d . . .
H14 H 0.0259 0.7288 0.1263 0.046 Uiso 1 1 calc R . .
C15 C 0.0272(3) -0.0554(9) 0.2050(2) 0.0405(16) Uani 1 1 d . . .
H15 H -0.0073 -0.0520 0.1923 0.049 Uiso 1 1 calc R . .
C16 C 0.0551(3) -0.1213(8) 0.2453(2) 0.0416(17) Uani 1 1 d . . .
H16 H 0.0426 -0.1716 0.2644 0.050 Uiso 1 1 calc R . .
C17 C 0.1047(2) -0.0254(8) 0.2173(2) 0.0332(15) Uani 1 1 d . . .
C18 C 0.1465(2) 0.0268(8) 0.2063(2) 0.0333(15) Uani 1 1 d . . .
C19 C 0.2213(3) 0.0679(12) 0.2081(3) 0.065(3) Uani 1 1 d . . .
H19 H 0.2557 0.0691 0.2171 0.078 Uiso 1 1 calc R . .
C20 C 0.1872(3) 0.1329(10) 0.1700(3) 0.055(2) Uani 1 1 d . . .
H20 H 0.1945 0.1853 0.1479 0.066 Uiso 1 1 calc R . .
C21 C -0.0773(3) 0.0249(9) 0.0767(3) 0.0476(19) Uani 1 1 d . . .
H21 H -0.0904 0.0877 0.0930 0.057 Uiso 1 1 calc R . .
C22 C -0.1032(3) -0.0823(10) 0.0464(3) 0.053(2) Uani 1 1 d . . .
H22 H -0.1366 -0.1062 0.0382 0.063 Uiso 1 1 calc R . .
C23 C -0.0269(3) -0.0811(8) 0.0510(2) 0.0385(16) Uani 1 1 d . . .
C24 C 0.0190(3) -0.1180(7) 0.0464(2) 0.0325(15) Uani 1 1 d . . .
C25 C 0.0751(3) -0.2177(9) 0.0246(3) 0.0463(18) Uani 1 1 d . . .
H25 H 0.0906 -0.2736 0.0089 0.056 Uiso 1 1 calc R . .
C26 C 0.0971(3) -0.1243(9) 0.0602(3) 0.0465(18) Uani 1 1 d . . .
H26 H 0.1310 -0.1049 0.0735 0.056 Uiso 1 1 calc R . .
C27 C 0.0765(4) -0.5274(10) 0.2523(3) 0.058(2) Uani 1 1 d . . .
H27 H 0.0559 -0.4697 0.2278 0.070 Uiso 1 1 calc R . .
C28 C 0.0719(4) -0.6804(12) 0.2587(4) 0.074(3) Uani 1 1 d . . .
H28 H 0.0481 -0.7465 0.2393 0.089 Uiso 1 1 calc R . .
C29 C 0.1350(3) -0.5881(10) 0.3155(3) 0.055(2) Uani 1 1 d . . .
C30 C 0.1765(4) -0.5708(12) 0.3568(4) 0.070(3) Uani 1 1 d . . .
C31 C 0.2356(6) -0.611(2) 0.4219(5) 0.128(6) Uani 1 1 d . . .
H31 H 0.2569 -0.6566 0.4485 0.154 Uiso 1 1 calc R . .
C32 C 0.2358(5) -0.4662(18) 0.4111(5) 0.105(4) Uani 1 1 d . . .
H32 H 0.2581 -0.3926 0.4287 0.126 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N7 2.291(6) . ?
Cd1 N3 2.303(6) . ?
Cd1 N1 2.308(5) . ?
Cd1 N2 2.317(6) . ?
Cd1 O4 2.394(5) . ?
Cd1 N6 2.485(6) . ?
Cd2 O5 2.212(5) 4_445 ?
Cd2 O2 2.287(5) 7 ?
Cd2 N5 2.344(6) . ?
Cd2 N10 2.357(6) . ?
Cd2 N11 2.411(8) . ?
Cd2 O1 2.528(6) 7 ?
Cd2 C1 2.754(7) 7 ?
O1 C1 1.214(10) . ?
O1 Cd2 2.528(6) 7 ?
O2 C1 1.282(10) . ?
O2 Cd2 2.287(5) 7 ?
O3 C5 1.241(8) . ?
O4 C5 1.261(8) . ?
O5 C12 1.251(9) . ?
O5 Cd2 2.212(5) 4_455 ?
O6 C12 1.241(9) . ?
N1 C10 1.344(8) . ?
N1 C9 1.348(8) . ?
N2 C18 1.320(9) . ?
N2 C20 1.387(9) . ?
N3 C17 1.353(8) . ?
N3 C15 1.371(9) . ?
N4 C18 1.342(9) . ?
N4 C19 1.353(10) . ?
N4 H4 0.8600 . ?
N5 C17 1.332(8) . ?
N5 C16 1.389(9) . ?
N6 C23 1.346(9) . ?
N6 C21 1.387(9) . ?
N7 C24 1.317(9) . ?
N7 C26 1.368(9) . ?
N8 C23 1.338(9) . ?
N8 C22 1.351(10) . ?
N8 H8 0.8600 . ?
N9 C24 1.346(9) . ?
N9 C25 1.367(10) . ?
N9 H9 0.8600 . ?
N10 C29 1.301(10) . ?
N10 C27 1.405(11) . ?
N11 C30 1.304(13) . ?
N11 C32 1.363(14) . ?
N12 C28 1.353(14) . ?
N12 C29 1.366(12) . ?
N12 H12 0.8600 . ?
N13 C31 1.343(18) . ?
N13 C30 1.363(13) . ?
N13 H13 0.8600 . ?
C1 C2 1.501(9) . ?
C1 Cd2 2.754(7) 7 ?
C2 C8 1.363(10) . ?
C2 C3 1.384(10) . ?
C3 C4 1.389(9) . ?
C3 H3 0.9300 . ?
C4 C6 1.404(9) . ?
C4 C5 1.505(9) . ?
C6 C7 1.386(9) . ?
C6 C9 1.496(8) . ?
C7 C8 1.405(9) . ?
C7 H7 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C14 1.380(9) . ?
C10 C11 1.384(9) . ?
C10 H10 0.9300 . ?
C11 C13 1.360(9) . ?
C11 C12 1.512(9) . ?
C13 C14 1.394(9) . ?
C13 H13A 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.357(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.464(9) . ?
C19 C20 1.366(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.345(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.438(10) . ?
C25 C26 1.342(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.357(13) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.416(14) . ?
C31 C32 1.299(19) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 Cd1 N3 106.5(2) . . ?
N7 Cd1 N1 152.3(2) . . ?
N3 Cd1 N1 95.98(19) . . ?
N7 Cd1 N2 94.1(2) . . ?
N3 Cd1 N2 73.77(19) . . ?
N1 Cd1 N2 107.8(2) . . ?
N7 Cd1 O4 84.7(2) . . ?
N3 Cd1 O4 168.62(19) . . ?
N1 Cd1 O4 72.73(19) . . ?
N2 Cd1 O4 107.75(19) . . ?
N7 Cd1 N6 72.5(2) . . ?
N3 Cd1 N6 89.72(19) . . ?
N1 Cd1 N6 92.03(19) . . ?
N2 Cd1 N6 155.1(2) . . ?
O4 Cd1 N6 92.14(18) . . ?
O5 Cd2 O2 154.7(2) 4_445 7 ?
O5 Cd2 N5 93.51(19) 4_445 . ?
O2 Cd2 N5 93.86(18) 7 . ?
O5 Cd2 N10 90.7(2) 4_445 . ?
O2 Cd2 N10 113.3(2) 7 . ?
N5 Cd2 N10 91.3(2) . . ?
O5 Cd2 N11 89.8(2) 4_445 . ?
O2 Cd2 N11 90.5(2) 7 . ?
N5 Cd2 N11 162.3(3) . . ?
N10 Cd2 N11 71.3(3) . . ?
O5 Cd2 O1 101.5(2) 4_445 7 ?
O2 Cd2 O1 53.6(2) 7 7 ?
N5 Cd2 O1 115.3(2) . 7 ?
N10 Cd2 O1 149.6(3) . 7 ?
N11 Cd2 O1 80.9(3) . 7 ?
O5 Cd2 C1 127.6(2) 4_445 7 ?
O2 Cd2 C1 27.5(2) 7 7 ?
N5 Cd2 C1 107.6(2) . 7 ?
N10 Cd2 C1 134.4(2) . 7 ?
N11 Cd2 C1 83.7(3) . 7 ?
O1 Cd2 C1 26.1(2) 7 7 ?
C1 O1 Cd2 87.4(5) . 7 ?
C1 O2 Cd2 97.0(5) . 7 ?
C5 O4 Cd1 124.2(5) . . ?
C12 O5 Cd2 114.8(4) . 4_455 ?
C10 N1 C9 118.0(6) . . ?
C10 N1 Cd1 112.4(4) . . ?
C9 N1 Cd1 127.4(4) . . ?
C18 N2 C20 105.6(6) . . ?
C18 N2 Cd1 112.5(4) . . ?
C20 N2 Cd1 140.9(5) . . ?
C17 N3 C15 104.5(6) . . ?
C17 N3 Cd1 114.6(4) . . ?
C15 N3 Cd1 140.9(5) . . ?
C18 N4 C19 108.4(6) . . ?
C18 N4 H4 125.8 . . ?
C19 N4 H4 125.8 . . ?
C17 N5 C16 103.4(6) . . ?
C17 N5 Cd2 143.3(4) . . ?
C16 N5 Cd2 112.7(4) . . ?
C23 N6 C21 103.2(6) . . ?
C23 N6 Cd1 109.1(5) . . ?
C21 N6 Cd1 147.2(5) . . ?
C24 N7 C26 106.1(6) . . ?
C24 N7 Cd1 115.1(4) . . ?
C26 N7 Cd1 138.0(5) . . ?
C23 N8 C22 107.5(6) . . ?
C23 N8 H8 126.3 . . ?
C22 N8 H8 126.3 . . ?
C24 N9 C25 107.4(6) . . ?
C24 N9 H9 126.3 . . ?
C25 N9 H9 126.3 . . ?
C29 N10 C27 105.4(7) . . ?
C29 N10 Cd2 114.1(6) . . ?
C27 N10 Cd2 140.0(6) . . ?
C30 N11 C32 106.0(10) . . ?
C30 N11 Cd2 111.2(6) . . ?
C32 N11 Cd2 142.7(9) . . ?
C28 N12 C29 106.9(8) . . ?
C28 N12 H12 126.5 . . ?
C29 N12 H12 126.5 . . ?
C31 N13 C30 106.1(12) . . ?
C31 N13 H13 126.9 . . ?
C30 N13 H13 126.9 . . ?
O1 C1 O2 121.8(7) . . ?
O1 C1 C2 122.0(8) . . ?
O2 C1 C2 116.2(7) . . ?
O1 C1 Cd2 66.5(4) . 7 ?
O2 C1 Cd2 55.5(4) . 7 ?
C2 C1 Cd2 169.3(6) . 7 ?
C8 C2 C3 119.4(6) . . ?
C8 C2 C1 119.5(7) . . ?
C3 C2 C1 121.1(7) . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C6 118.4(6) . . ?
C3 C4 C5 117.7(6) . . ?
C6 C4 C5 123.9(6) . . ?
O3 C5 O4 123.5(6) . . ?
O3 C5 C4 118.5(6) . . ?
O4 C5 C4 117.9(6) . . ?
C7 C6 C4 119.4(6) . . ?
C7 C6 C9 113.9(6) . . ?
C4 C6 C9 126.7(6) . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C2 C8 C7 120.0(7) . . ?
C2 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
N1 C9 C14 121.1(6) . . ?
N1 C9 C6 119.2(6) . . ?
C14 C9 C6 119.2(6) . . ?
N1 C10 C11 123.7(6) . . ?
N1 C10 H10 118.1 . . ?
C11 C10 H10 118.1 . . ?
C13 C11 C10 117.9(6) . . ?
C13 C11 C12 123.7(6) . . ?
C10 C11 C12 118.3(6) . . ?
O6 C12 O5 124.8(7) . . ?
O6 C12 C11 118.9(7) . . ?
O5 C12 C11 116.2(6) . . ?
C11 C13 C14 119.3(6) . . ?
C11 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C9 C14 C13 119.8(6) . . ?
C9 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 N3 108.3(6) . . ?
C16 C15 H15 125.8 . . ?
N3 C15 H15 125.8 . . ?
C15 C16 N5 109.6(6) . . ?
C15 C16 H16 125.2 . . ?
N5 C16 H16 125.2 . . ?
N5 C17 N3 114.2(6) . . ?
N5 C17 C18 129.0(6) . . ?
N3 C17 C18 116.8(6) . . ?
N2 C18 N4 110.9(6) . . ?
N2 C18 C17 121.9(6) . . ?
N4 C18 C17 127.2(6) . . ?
N4 C19 C20 106.1(7) . . ?
N4 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
C19 C20 N2 108.9(7) . . ?
C19 C20 H20 125.5 . . ?
N2 C20 H20 125.5 . . ?
C22 C21 N6 110.6(7) . . ?
C22 C21 H21 124.7 . . ?
N6 C21 H21 124.7 . . ?
C21 C22 N8 106.8(7) . . ?
C21 C22 H22 126.6 . . ?
N8 C22 H22 126.6 . . ?
N8 C23 N6 111.9(6) . . ?
N8 C23 C24 127.7(6) . . ?
N6 C23 C24 120.3(6) . . ?
N7 C24 N9 110.5(6) . . ?
N7 C24 C23 122.4(6) . . ?
N9 C24 C23 127.1(6) . . ?
C26 C25 N9 106.4(7) . . ?
C26 C25 H25 126.8 . . ?
N9 C25 H25 126.8 . . ?
C25 C26 N7 109.7(7) . . ?
C25 C26 H26 125.2 . . ?
N7 C26 H26 125.2 . . ?
C28 C27 N10 108.6(9) . . ?
C28 C27 H27 125.7 . . ?
N10 C27 H27 125.7 . . ?
N12 C28 C27 107.2(9) . . ?
N12 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
N10 C29 N12 111.7(8) . . ?
N10 C29 C30 120.5(9) . . ?
N12 C29 C30 127.7(8) . . ?
N11 C30 N13 109.8(11) . . ?
N11 C30 C29 122.6(9) . . ?
N13 C30 C29 127.6(11) . . ?
C32 C31 N13 108.2(12) . . ?
C32 C31 H31 125.9 . . ?
N13 C31 H31 125.9 . . ?
C31 C32 N11 109.9(13) . . ?
C31 C32 H32 125.1 . . ?
N11 C32 H32 125.1 . . ?

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
N7 Cd1 O4 C5 -104.5(5) . . . . ?
N3 Cd1 O4 C5 84.1(11) . . . . ?
N1 Cd1 O4 C5 91.8(5) . . . . ?
N2 Cd1 O4 C5 -11.9(6) . . . . ?
N6 Cd1 O4 C5 -176.7(5) . . . . ?
N7 Cd1 N1 C10 84.0(6) . . . . ?
N3 Cd1 N1 C10 -60.5(5) . . . . ?
N2 Cd1 N1 C10 -135.3(5) . . . . ?
O4 Cd1 N1 C10 121.1(5) . . . . ?
N6 Cd1 N1 C10 29.5(5) . . . . ?
N7 Cd1 N1 C9 -78.6(7) . . . . ?
N3 Cd1 N1 C9 136.9(5) . . . . ?
N2 Cd1 N1 C9 62.0(6) . . . . ?
O4 Cd1 N1 C9 -41.6(5) . . . . ?
N6 Cd1 N1 C9 -133.2(5) . . . . ?
N7 Cd1 N2 C18 -100.2(5) . . . . ?
N3 Cd1 N2 C18 5.9(5) . . . . ?
N1 Cd1 N2 C18 97.0(5) . . . . ?
O4 Cd1 N2 C18 174.1(5) . . . . ?
N6 Cd1 N2 C18 -44.4(8) . . . . ?
N7 Cd1 N2 C20 66.3(9) . . . . ?
N3 Cd1 N2 C20 172.3(9) . . . . ?
N1 Cd1 N2 C20 -96.5(9) . . . . ?
O4 Cd1 N2 C20 -19.5(9) . . . . ?
N6 Cd1 N2 C20 122.1(8) . . . . ?
N7 Cd1 N3 C17 85.5(5) . . . . ?
N1 Cd1 N3 C17 -110.8(4) . . . . ?
N2 Cd1 N3 C17 -4.0(4) . . . . ?
O4 Cd1 N3 C17 -103.4(9) . . . . ?
N6 Cd1 N3 C17 157.1(5) . . . . ?
N7 Cd1 N3 C15 -91.7(7) . . . . ?
N1 Cd1 N3 C15 71.9(7) . . . . ?
N2 Cd1 N3 C15 178.8(8) . . . . ?
O4 Cd1 N3 C15 79.3(12) . . . . ?
N6 Cd1 N3 C15 -20.1(7) . . . . ?
O5 Cd2 N5 C17 157.2(8) 4_445 . . . ?
O2 Cd2 N5 C17 1.4(8) 7 . . . ?
N10 Cd2 N5 C17 -112.1(8) . . . . ?
N11 Cd2 N5 C17 -102.4(10) . . . . ?
O1 Cd2 N5 C17 52.7(8) 7 . . . ?
C1 Cd2 N5 C17 25.7(8) 7 . . . ?
O5 Cd2 N5 C16 -33.9(5) 4_445 . . . ?
O2 Cd2 N5 C16 170.4(5) 7 . . . ?
N10 Cd2 N5 C16 56.8(5) . . . . ?
N11 Cd2 N5 C16 66.5(9) . . . . ?
O1 Cd2 N5 C16 -138.4(5) 7 . . . ?
C1 Cd2 N5 C16 -165.3(5) 7 . . . ?
N7 Cd1 N6 C23 -0.9(4) . . . . ?
N3 Cd1 N6 C23 -108.4(5) . . . . ?
N1 Cd1 N6 C23 155.7(5) . . . . ?
N2 Cd1 N6 C23 -60.8(7) . . . . ?
O4 Cd1 N6 C23 82.9(5) . . . . ?
N7 Cd1 N6 C21 167.9(10) . . . . ?
N3 Cd1 N6 C21 60.4(10) . . . . ?
N1 Cd1 N6 C21 -35.6(10) . . . . ?
N2 Cd1 N6 C21 108.0(10) . . . . ?
O4 Cd1 N6 C21 -108.4(10) . . . . ?
N3 Cd1 N7 C24 89.5(5) . . . . ?
N1 Cd1 N7 C24 -53.5(7) . . . . ?
N2 Cd1 N7 C24 163.8(5) . . . . ?
O4 Cd1 N7 C24 -88.8(5) . . . . ?
N6 Cd1 N7 C24 5.2(5) . . . . ?
N3 Cd1 N7 C26 -101.8(7) . . . . ?
N1 Cd1 N7 C26 115.2(8) . . . . ?
N2 Cd1 N7 C26 -27.5(8) . . . . ?
O4 Cd1 N7 C26 80.0(8) . . . . ?
N6 Cd1 N7 C26 173.9(8) . . . . ?
O5 Cd2 N10 C29 -85.4(6) 4_445 . . . ?
O2 Cd2 N10 C29 86.3(6) 7 . . . ?
N5 Cd2 N10 C29 -179.0(6) . . . . ?
N11 Cd2 N10 C29 4.1(6) . . . . ?
O1 Cd2 N10 C29 29.1(8) 7 . . . ?
C1 Cd2 N10 C29 64.6(7) 7 . . . ?
O5 Cd2 N10 C27 85.5(8) 4_445 . . . ?
O2 Cd2 N10 C27 -102.8(8) 7 . . . ?
N5 Cd2 N10 C27 -8.0(8) . . . . ?
N11 Cd2 N10 C27 175.1(9) . . . . ?
O1 Cd2 N10 C27 -159.9(7) 7 . . . ?
C1 Cd2 N10 C27 -124.5(8) 7 . . . ?
O5 Cd2 N11 C30 87.4(7) 4_445 . . . ?
O2 Cd2 N11 C30 -117.9(7) 7 . . . ?
N5 Cd2 N11 C30 -13.6(12) . . . . ?
N10 Cd2 N11 C30 -3.4(7) . . . . ?
O1 Cd2 N11 C30 -170.9(7) 7 . . . ?
C1 Cd2 N11 C30 -144.7(7) 7 . . . ?
O5 Cd2 N11 C32 -87.2(13) 4_445 . . . ?
O2 Cd2 N11 C32 67.5(13) 7 . . . ?
N5 Cd2 N11 C32 171.8(11) . . . . ?
N10 Cd2 N11 C32 -177.9(14) . . . . ?
O1 Cd2 N11 C32 14.6(13) 7 . . . ?
C1 Cd2 N11 C32 40.8(13) 7 . . . ?
Cd2 O1 C1 O2 -5.5(8) 7 . . . ?
Cd2 O1 C1 C2 172.5(7) 7 . . . ?
Cd2 O2 C1 O1 6.1(9) 7 . . . ?
Cd2 O2 C1 C2 -172.0(6) 7 . . . ?
O1 C1 C2 C8 -175.8(8) . . . . ?
O2 C1 C2 C8 2.3(11) . . . . ?
Cd2 C1 C2 C8 -36(3) 7 . . . ?
O1 C1 C2 C3 4.4(12) . . . . ?
O2 C1 C2 C3 -177.5(7) . . . . ?
Cd2 C1 C2 C3 145(3) 7 . . . ?
C8 C2 C3 C4 -1.5(11) . . . . ?
C1 C2 C3 C4 178.3(7) . . . . ?
C2 C3 C4 C6 2.0(11) . . . . ?
C2 C3 C4 C5 -179.2(6) . . . . ?
Cd1 O4 C5 O3 133.9(7) . . . . ?
Cd1 O4 C5 C4 -45.7(8) . . . . ?
C3 C4 C5 O3 -27.4(10) . . . . ?
C6 C4 C5 O3 151.2(7) . . . . ?
C3 C4 C5 O4 152.2(7) . . . . ?
C6 C4 C5 O4 -29.2(10) . . . . ?
C3 C4 C6 C7 -0.4(10) . . . . ?
C5 C4 C6 C7 -179.0(7) . . . . ?
C3 C4 C6 C9 177.9(7) . . . . ?
C5 C4 C6 C9 -0.7(11) . . . . ?
C4 C6 C7 C8 -1.8(11) . . . . ?
C9 C6 C7 C8 179.7(7) . . . . ?
C3 C2 C8 C7 -0.8(11) . . . . ?
C1 C2 C8 C7 179.4(7) . . . . ?
C6 C7 C8 C2 2.5(12) . . . . ?
C10 N1 C9 C14 -0.6(9) . . . . ?
Cd1 N1 C9 C14 161.2(5) . . . . ?
C10 N1 C9 C6 171.2(6) . . . . ?
Cd1 N1 C9 C6 -27.0(8) . . . . ?
C7 C6 C9 N1 -112.1(7) . . . . ?
C4 C6 C9 N1 69.6(9) . . . . ?
C7 C6 C9 C14 59.9(9) . . . . ?
C4 C6 C9 C14 -118.5(8) . . . . ?
C9 N1 C10 C11 2.8(10) . . . . ?
Cd1 N1 C10 C11 -161.6(5) . . . . ?
N1 C10 C11 C13 -2.0(10) . . . . ?
N1 C10 C11 C12 -178.6(6) . . . . ?
Cd2 O5 C12 O6 -22.5(9) 4_455 . . . ?
Cd2 O5 C12 C11 153.9(5) 4_455 . . . ?
C13 C11 C12 O6 -3.6(11) . . . . ?
C10 C11 C12 O6 172.8(7) . . . . ?
C13 C11 C12 O5 179.8(7) . . . . ?
C10 C11 C12 O5 -3.8(9) . . . . ?
C10 C11 C13 C14 -1.0(10) . . . . ?
C12 C11 C13 C14 175.5(6) . . . . ?
N1 C9 C14 C13 -2.3(10) . . . . ?
C6 C9 C14 C13 -174.1(6) . . . . ?
C11 C13 C14 C9 3.0(11) . . . . ?
C17 N3 C15 C16 -1.1(8) . . . . ?
Cd1 N3 C15 C16 176.4(5) . . . . ?
N3 C15 C16 N5 0.9(9) . . . . ?
C17 N5 C16 C15 -0.4(8) . . . . ?
Cd2 N5 C16 C15 -173.6(5) . . . . ?
C16 N5 C17 N3 -0.3(8) . . . . ?
Cd2 N5 C17 N3 169.2(5) . . . . ?
C16 N5 C17 C18 -179.3(7) . . . . ?
Cd2 N5 C17 C18 -9.8(13) . . . . ?
C15 N3 C17 N5 0.9(8) . . . . ?
Cd1 N3 C17 N5 -177.3(4) . . . . ?
C15 N3 C17 C18 180.0(6) . . . . ?
Cd1 N3 C17 C18 1.8(7) . . . . ?
C20 N2 C18 N4 1.1(8) . . . . ?
Cd1 N2 C18 N4 172.3(5) . . . . ?
C20 N2 C18 C17 -178.6(7) . . . . ?
Cd1 N2 C18 C17 -7.5(8) . . . . ?
C19 N4 C18 N2 -0.4(9) . . . . ?
C19 N4 C18 C17 179.3(8) . . . . ?
N5 C17 C18 N2 -177.0(7) . . . . ?
N3 C17 C18 N2 4.1(10) . . . . ?
N5 C17 C18 N4 3.3(12) . . . . ?
N3 C17 C18 N4 -175.6(7) . . . . ?
C18 N4 C19 C20 -0.5(10) . . . . ?
N4 C19 C20 N2 1.2(11) . . . . ?
C18 N2 C20 C19 -1.4(10) . . . . ?
Cd1 N2 C20 C19 -168.5(7) . . . . ?
C23 N6 C21 C22 -0.5(9) . . . . ?
Cd1 N6 C21 C22 -169.6(7) . . . . ?
N6 C21 C22 N8 0.3(10) . . . . ?
C23 N8 C22 C21 0.1(9) . . . . ?
C22 N8 C23 N6 -0.4(9) . . . . ?
C22 N8 C23 C24 177.0(7) . . . . ?
C21 N6 C23 N8 0.6(8) . . . . ?
Cd1 N6 C23 N8 174.4(5) . . . . ?
C21 N6 C23 C24 -177.0(7) . . . . ?
Cd1 N6 C23 C24 -3.2(8) . . . . ?
C26 N7 C24 N9 0.4(8) . . . . ?
Cd1 N7 C24 N9 172.6(4) . . . . ?
C26 N7 C24 C23 178.5(6) . . . . ?
Cd1 N7 C24 C23 -9.3(8) . . . . ?
C25 N9 C24 N7 -0.6(8) . . . . ?
C25 N9 C24 C23 -178.6(7) . . . . ?
N8 C23 C24 N7 -168.4(7) . . . . ?
N6 C23 C24 N7 8.8(10) . . . . ?
N8 C23 C24 N9 9.4(12) . . . . ?
N6 C23 C24 N9 -173.4(6) . . . . ?
C24 N9 C25 C26 0.6(8) . . . . ?
N9 C25 C26 N7 -0.3(9) . . . . ?
C24 N7 C26 C25 0.0(9) . . . . ?
Cd1 N7 C26 C25 -169.4(6) . . . . ?
C29 N10 C27 C28 -1.3(10) . . . . ?
Cd2 N10 C27 C28 -172.8(6) . . . . ?
C29 N12 C28 C27 -0.9(11) . . . . ?
N10 C27 C28 N12 1.4(11) . . . . ?
C27 N10 C29 N12 0.8(10) . . . . ?
Cd2 N10 C29 N12 174.8(6) . . . . ?
C27 N10 C29 C30 -178.6(8) . . . . ?
Cd2 N10 C29 C30 -4.6(10) . . . . ?
C28 N12 C29 N10 0.1(11) . . . . ?
C28 N12 C29 C30 179.3(9) . . . . ?
C32 N11 C30 N13 -0.2(13) . . . . ?
Cd2 N11 C30 N13 -176.8(7) . . . . ?
C32 N11 C30 C29 179.1(10) . . . . ?
Cd2 N11 C30 C29 2.6(12) . . . . ?
C31 N13 C30 N11 1.2(15) . . . . ?
C31 N13 C30 C29 -178.1(12) . . . . ?
N10 C29 C30 N11 1.3(15) . . . . ?
N12 C29 C30 N11 -177.9(9) . . . . ?
N10 C29 C30 N13 -179.4(10) . . . . ?
N12 C29 C30 N13 1.4(17) . . . . ?
C30 N13 C31 C32 -1.8(19) . . . . ?
N13 C31 C32 N11 2(2) . . . . ?
C30 N11 C32 C31 -0.9(17) . . . . ?
Cd2 N11 C32 C31 173.8(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N13 H13 O6 0.86 2.36 3.089(14) 142.5 4_435
N12 H12 O6 0.86 1.88 2.686(10) 155.0 4_435
N9 H9 O4 0.86 1.93 2.742(8) 158.1 5
N8 H8 O3 0.86 1.91 2.766(8) 170.8 5
N4 H4 O2 0.86 1.90 2.745(8) 168.7 7

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         3.300
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.143
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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# 
#######################################################################

data_218_11pb
_database_code_depnum_ccdc_archive 'CCDC 1402750'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2015-04-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C45 H27 N5 O8 Pb2, H2 O'
_chemical_formula_sum            'C45 H29 N5 O9 Pb2'
_chemical_formula_weight         1198.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.5662(5)
_cell_length_b                   14.0642(12)
_cell_length_c                   14.1354(10)
_cell_angle_alpha                65.656(8)
_cell_angle_beta                 66.949(5)
_cell_angle_gamma                82.089(5)
_cell_volume                     1926.9(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3342
_cell_measurement_temperature    290.92(10)
_cell_measurement_theta_max      27.7790
_cell_measurement_theta_min      3.6670
_exptl_absorpt_coefficient_mu    8.794
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11989
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.41
_diffrn_ambient_temperature      290.92(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -9.00   21.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2008  -99.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  2 omega   -6.00   20.40   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.2008  -99.0000  120.0000 22

#__ type_ start__ end____ width___ exp.time_
  3 omega   67.00   94.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3415  178.0000   90.0000 23

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   40.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3415  -57.0000 -150.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega  -34.00   41.60   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3415  -57.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega  -52.00   38.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3415  -38.0000   90.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   29.00   1.2000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       20.3415   57.0000  120.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0018791000
_diffrn_orient_matrix_UB_12      0.0438780000
_diffrn_orient_matrix_UB_13      0.0131126000
_diffrn_orient_matrix_UB_21      -0.0244090000
_diffrn_orient_matrix_UB_22      0.0302994000
_diffrn_orient_matrix_UB_23      -0.0419858000
_diffrn_orient_matrix_UB_31      -0.0620161000
_diffrn_orient_matrix_UB_32      -0.0149431000
_diffrn_orient_matrix_UB_33      0.0397853000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5364
_reflns_number_total             6812
_reflns_odcompleteness_completeness 99.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.566
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6812
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0324P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Riding coordinates:
 O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C3(H3), C7(H7), C8(H8), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28), C29(H29), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38),
 C41(H41), C42(H42), C45(H45), C46(H46)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pb1 Pb 0.92882(3) 0.35364(3) 0.13236(2) 0.02043(11) Uani 1 d . . . .
Pb2 Pb 0.34796(3) -0.14656(3) 0.81926(3) 0.02457(12) Uani 1 d . . . .
O1 O 0.7298(5) 0.2509(5) 0.2904(5) 0.0308(16) Uani 1 d . . . .
O2 O 0.7252(5) 0.4171(6) 0.2622(5) 0.0372(17) Uani 1 d . . . .
O3 O 0.3794(6) 0.0024(5) 0.6198(5) 0.0343(17) Uani 1 d . . . .
O4 O 0.3599(5) 0.0348(5) 0.7657(4) 0.0254(15) Uani 1 d . . . .
O5 O -0.1648(5) 0.1142(6) 1.0368(5) 0.0392(18) Uani 1 d . . . .
O6 O -0.0670(5) 0.1780(5) 1.1079(5) 0.0298(16) Uani 1 d . . . .
O7 O 1.0023(5) 0.5424(5) 0.0821(4) 0.0264(15) Uani 1 d . . . .
O8 O 1.1880(6) 0.6225(5) 0.0201(5) 0.0315(16) Uani 1 d . . . .
N1 N 0.2372(7) 0.2730(7) 0.8015(7) 0.044(2) Uani 1 d . . . .
H1 H 0.2972 0.3131 0.7865 0.052 Uiso 1 calc . . R .
N2 N 1.1881(7) 0.3554(6) 0.0821(7) 0.032(2) Uani 1 d . . . .
N3 N 1.0197(7) 0.2761(6) 0.2998(7) 0.034(2) Uani 1 d . . . .
N4 N 0.5852(6) -0.0917(6) 0.7390(6) 0.0306(19) Uani 1 d . . . .
N5 N 0.4343(6) -0.1487(6) 0.9612(6) 0.0258(18) Uani 1 d . . . .
C1 C 0.6805(8) 0.3263(8) 0.3180(7) 0.025(2) Uani 1 d . . . .
C2 C 0.5641(7) 0.3048(7) 0.4221(7) 0.020(2) Uani 1 d . . . .
C3 C 0.5222(7) 0.2002(7) 0.4888(6) 0.021(2) Uani 1 d . . . .
H3 H 0.5636 0.1468 0.4670 0.025 Uiso 1 calc . . R .
C4 C 0.4165(7) 0.1779(7) 0.5888(7) 0.019(2) Uani 1 d . . . .
C5 C 0.3807(7) 0.0652(8) 0.6613(7) 0.021(2) Uani 1 d . . . .
C6 C 0.3529(7) 0.2574(7) 0.6210(7) 0.023(2) Uani 1 d . . . .
C7 C 0.3966(9) 0.3594(8) 0.5543(8) 0.038(3) Uani 1 d . . . .
H7 H 0.3546 0.4128 0.5758 0.045 Uiso 1 calc . . R .
C8 C 0.5036(8) 0.3844(8) 0.4540(7) 0.033(2) Uani 1 d . . . .
H8 H 0.5326 0.4533 0.4104 0.040 Uiso 1 calc . . R .
C9 C 0.2408(7) 0.2359(8) 0.7255(7) 0.024(2) Uani 1 d . . . .
C10 C 0.1443(7) 0.1801(7) 0.7430(7) 0.022(2) Uani 1 d . . . .
H10 H 0.1465 0.1581 0.6887 0.027 Uiso 1 calc . . R .
C11 C 0.0453(8) 0.1562(8) 0.8382(8) 0.034(2) Uani 1 d . . . .
H11 H -0.0219 0.1184 0.8489 0.041 Uiso 1 calc . . R .
C12 C 0.0392(8) 0.1859(7) 0.9216(7) 0.024(2) Uani 1 d . . . .
C13 C -0.0714(8) 0.1561(7) 1.0311(8) 0.025(2) Uani 1 d . . . .
C14 C 0.1370(7) 0.2461(7) 0.9028(7) 0.026(2) Uani 1 d . . . .
H14 H 0.1355 0.2681 0.9570 0.031 Uiso 1 calc . . R .
C15 C 1.2722(9) 0.3905(8) -0.0208(9) 0.039(3) Uani 1 d . . . .
H15 H 1.2450 0.4063 -0.0793 0.046 Uiso 1 calc . . R .
C16 C 1.4010(9) 0.4057(8) -0.0472(10) 0.046(3) Uani 1 d . . . .
H16 H 1.4567 0.4285 -0.1212 0.055 Uiso 1 calc . . R .
C17 C 1.4426(10) 0.3870(9) 0.0347(10) 0.049(3) Uani 1 d . . . U
H17 H 1.5278 0.3935 0.0186 0.059 Uiso 1 calc . . R .
C18 C 1.3559(9) 0.3574(8) 0.1452(9) 0.039(3) Uani 1 d . . . U
C19 C 1.2301(9) 0.3371(8) 0.1658(9) 0.036(3) Uani 1 d . . . .
C20 C 1.3907(11) 0.3452(10) 0.2355(11) 0.058(3) Uani 1 d . . . U
H20 H 1.4734 0.3592 0.2216 0.069 Uiso 1 calc . . R .
C21 C 1.3051(10) 0.3134(9) 0.3414(10) 0.051(3) Uani 1 d . . . U
H21 H 1.3304 0.3066 0.3987 0.061 Uiso 1 calc . . R .
C22 C 1.1777(10) 0.2901(9) 0.3679(10) 0.046(3) Uani 1 d . . . U
C23 C 1.1410(9) 0.3009(7) 0.2786(9) 0.036(3) Uani 1 d . . . .
C24 C 1.0858(11) 0.2529(9) 0.4759(9) 0.047(3) Uani 1 d . . . U
H24 H 1.1069 0.2459 0.5354 0.057 Uiso 1 calc . . R .
C25 C 0.9697(11) 0.2272(9) 0.4965(9) 0.049(3) Uani 1 d . . . U
H25 H 0.9105 0.2013 0.5691 0.059 Uiso 1 calc . . R .
C26 C 0.9388(10) 0.2406(9) 0.4048(9) 0.043(3) Uani 1 d . . . .
H26 H 0.8573 0.2235 0.4188 0.052 Uiso 1 calc . . R .
C27 C 0.6595(8) -0.0635(8) 0.6326(8) 0.033(2) Uani 1 d . . . .
H27 H 0.6258 -0.0671 0.5842 0.039 Uiso 1 calc . . R .
C28 C 0.7827(9) -0.0293(9) 0.5877(10) 0.048(3) Uani 1 d . . . .
H28 H 0.8307 -0.0121 0.5122 0.058 Uiso 1 calc . . R .
C29 C 0.8317(9) -0.0215(9) 0.6567(11) 0.053(3) Uani 1 d . . . .
H29 H 0.9144 0.0023 0.6281 0.063 Uiso 1 calc . . R .
C30 C 0.7590(9) -0.0491(8) 0.7723(10) 0.040(3) Uani 1 d . . . .
C31 C 0.6320(8) -0.0864(8) 0.8110(8) 0.031(2) Uani 1 d . . . .
C32 C 0.8011(11) -0.0380(9) 0.8510(13) 0.056(4) Uani 1 d . . . .
H32 H 0.8818 -0.0117 0.8265 0.067 Uiso 1 calc . . R .
C33 C 0.7270(12) -0.0647(9) 0.9571(13) 0.060(4) Uani 1 d . . . .
H33 H 0.7575 -0.0574 1.0056 0.072 Uiso 1 calc . . R .
C34 C 0.5993(10) -0.1050(9) 1.0006(10) 0.044(3) Uani 1 d . . . .
C35 C 0.5545(9) -0.1137(7) 0.9256(8) 0.029(2) Uani 1 d . . . .
C36 C 0.5204(14) -0.1380(10) 1.1149(11) 0.063(4) Uani 1 d . . . .
H36 H 0.5487 -0.1344 1.1666 0.075 Uiso 1 calc . . R .
C37 C 0.4040(12) -0.1746(10) 1.1474(9) 0.050(3) Uani 1 d . . . .
H37 H 0.3505 -0.1975 1.2221 0.060 Uiso 1 calc . . R .
C38 C 0.3651(10) -0.1778(8) 1.0692(8) 0.038(3) Uani 1 d . . . .
H38 H 0.2835 -0.2023 1.0936 0.046 Uiso 1 calc . . R .
C39 C 1.0895(8) 0.5748(7) 0.0959(7) 0.022(2) Uani 1 d . . . .
C40 C 1.0664(8) 0.5570(7) 0.2155(7) 0.023(2) Uani 1 d . . . .
C41 C 1.1568(9) 0.5732(8) 0.2472(8) 0.035(3) Uani 1 d . . . .
H41 H 1.2363 0.5974 0.1932 0.042 Uiso 1 calc . . R .
C42 C 1.1340(10) 0.5548(8) 0.3563(8) 0.043(3) Uani 1 d . . . .
H42 H 1.1964 0.5684 0.3756 0.051 Uiso 1 calc . . R .
C44 C 1.0163(9) 0.5155(7) 0.4377(6) 0.027(2) Uani 1 d . . . .
C45 C 0.9264(8) 0.5002(8) 0.4075(6) 0.025(2) Uani 1 d . . . .
H45 H 0.8473 0.4756 0.4620 0.031 Uiso 1 calc . . R .
C46 C 0.9472(8) 0.5195(9) 0.2999(8) 0.035(3) Uani 1 d . . . .
H46 H 0.8830 0.5079 0.2815 0.042 Uiso 1 calc . . R .
O9 O 0.8991(8) 0.0073(9) 0.3204(8) 0.100(3) Uiso 1 d . . . .
H9A H 0.8191 0.0051 0.3374 0.119 Uiso 1 d . . R .
H9B H 0.9133 -0.0334 0.3036 0.119 Uiso 1 d . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O1 2.570(5) . ?
Pb1 O2 2.665(6) . ?
Pb1 O6 2.624(7) 1_654 ?
Pb1 O7 2.596(5) 2_765 ?
Pb1 O7 2.620(6) . ?
Pb1 N2 2.799(7) . ?
Pb1 N3 2.720(8) . ?
Pb2 O3 2.647(6) . ?
Pb2 O4 2.350(6) . ?
Pb2 O5 2.441(6) 2_557 ?
Pb2 N4 2.615(7) . ?
Pb2 N5 2.556(7) . ?
O1 C1 1.265(11) . ?
O2 C1 1.247(11) . ?
O3 C5 1.251(10) . ?
O4 C5 1.283(9) . ?
O5 Pb2 2.441(6) 2_557 ?
O5 C13 1.260(10) . ?
O6 Pb1 2.624(7) 1_456 ?
O6 C13 1.264(11) . ?
O7 Pb1 2.596(5) 2_765 ?
O7 C39 1.272(10) . ?
O8 C39 1.248(9) . ?
N1 H1 0.8600 . ?
N1 C9 1.359(11) . ?
N1 C14 1.383(11) . ?
N2 C15 1.318(12) . ?
N2 C19 1.367(12) . ?
N3 C23 1.378(11) . ?
N3 C26 1.326(12) . ?
N4 C27 1.323(11) . ?
N4 C31 1.355(11) . ?
N5 C35 1.365(11) . ?
N5 C38 1.326(11) . ?
C1 C2 1.504(11) . ?
C2 C3 1.408(12) . ?
C2 C8 1.379(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.406(11) . ?
C4 C5 1.498(12) . ?
C4 C6 1.390(12) . ?
C6 C7 1.384(13) . ?
C6 C9 1.481(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.415(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.338(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.327(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(12) . ?
C12 C13 1.506(11) . ?
C12 C14 1.383(12) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.411(12) . ?
C16 H16 0.9300 . ?
C16 C17 1.338(15) . ?
C17 H17 0.9300 . ?
C17 C18 1.404(15) . ?
C18 C19 1.413(12) . ?
C18 C20 1.423(15) . ?
C19 C23 1.432(14) . ?
C20 H20 0.9300 . ?
C20 C21 1.353(15) . ?
C21 H21 0.9300 . ?
C21 C22 1.421(14) . ?
C22 C23 1.429(14) . ?
C22 C24 1.399(14) . ?
C24 H24 0.9300 . ?
C24 C25 1.326(14) . ?
C25 H25 0.9300 . ?
C25 C26 1.409(14) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.350(15) . ?
C29 H29 0.9300 . ?
C29 C30 1.421(15) . ?
C30 C31 1.442(12) . ?
C30 C32 1.444(16) . ?
C31 C35 1.421(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.320(17) . ?
C33 H33 0.9300 . ?
C33 C34 1.453(15) . ?
C34 C35 1.402(13) . ?
C34 C36 1.415(15) . ?
C36 H36 0.9300 . ?
C36 C37 1.343(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.363(14) . ?
C38 H38 0.9300 . ?
C39 C40 1.519(11) . ?
C40 C41 1.365(12) . ?
C40 C46 1.412(12) . ?
C41 H41 0.9300 . ?
C41 C42 1.374(13) . ?
C42 H42 0.9300 . ?
C42 C44 1.393(13) . ?
C44 C44 1.526(15) 2_766 ?
C44 C45 1.340(12) . ?
C45 H45 0.9300 . ?
C45 C46 1.356(11) . ?
C46 H46 0.9300 . ?
O9 H9A 0.8612 . ?
O9 H9B 0.6827 . ?

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 Pb1 O2 49.7(2) . . ?
O1 Pb1 O6 75.02(19) . 1_654 ?
O1 Pb1 O7 135.53(19) . 2_765 ?
O1 Pb1 O7 127.89(19) . . ?
O1 Pb1 N2 138.9(2) . . ?
O1 Pb1 N3 82.2(2) . . ?
O2 Pb1 N2 136.6(2) . . ?
O2 Pb1 N3 90.0(2) . . ?
O6 Pb1 O2 122.84(19) 1_654 . ?
O6 Pb1 N2 93.0(2) 1_654 . ?
O6 Pb1 N3 96.4(2) 1_654 . ?
O7 Pb1 O2 117.1(2) 2_765 . ?
O7 Pb1 O2 79.08(19) . . ?
O7 Pb1 O6 156.95(17) . 1_654 ?
O7 Pb1 O6 90.62(19) 2_765 1_654 ?
O7 Pb1 O7 71.1(2) 2_765 . ?
O7 Pb1 N2 82.5(2) 2_765 . ?
O7 Pb1 N2 71.2(2) . . ?
O7 Pb1 N3 90.2(2) . . ?
O7 Pb1 N3 141.9(2) 2_765 . ?
N3 Pb1 N2 59.8(2) . . ?
O4 Pb2 O3 52.13(19) . . ?
O4 Pb2 O5 76.6(2) . 2_557 ?
O4 Pb2 N4 72.2(2) . . ?
O4 Pb2 N5 82.1(2) . . ?
O5 Pb2 O3 110.7(2) 2_557 . ?
O5 Pb2 N4 131.9(2) 2_557 . ?
O5 Pb2 N5 76.0(2) 2_557 . ?
N4 Pb2 O3 76.8(2) . . ?
N5 Pb2 O3 127.5(2) . . ?
N5 Pb2 N4 64.3(2) . . ?
C1 O1 Pb1 95.7(5) . . ?
C1 O2 Pb1 91.7(6) . . ?
C5 O3 Pb2 86.5(5) . . ?
C5 O4 Pb2 99.5(6) . . ?
C13 O5 Pb2 106.7(6) . 2_557 ?
C13 O6 Pb1 133.5(6) . 1_456 ?
Pb1 O7 Pb1 108.9(2) 2_765 . ?
C39 O7 Pb1 131.6(5) . . ?
C39 O7 Pb1 98.0(5) . 2_765 ?
C9 N1 H1 120.0 . . ?
C9 N1 C14 120.0(8) . . ?
C14 N1 H1 120.0 . . ?
C15 N2 Pb1 123.4(6) . . ?
C15 N2 C19 116.6(8) . . ?
C19 N2 Pb1 118.9(6) . . ?
C23 N3 Pb1 120.0(6) . . ?
C26 N3 Pb1 118.7(6) . . ?
C26 N3 C23 118.5(9) . . ?
C27 N4 Pb2 124.3(6) . . ?
C27 N4 C31 118.5(7) . . ?
C31 N4 Pb2 117.1(6) . . ?
C35 N5 Pb2 119.8(6) . . ?
C38 N5 Pb2 122.8(6) . . ?
C38 N5 C35 117.3(8) . . ?
O1 C1 C2 118.5(8) . . ?
O2 C1 O1 122.3(8) . . ?
O2 C1 C2 119.1(9) . . ?
C3 C2 C1 117.9(8) . . ?
C8 C2 C1 121.1(9) . . ?
C8 C2 C3 120.9(8) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.9(8) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 117.1(8) . . ?
C6 C4 C3 120.9(8) . . ?
C6 C4 C5 121.8(7) . . ?
O3 C5 O4 121.6(9) . . ?
O3 C5 C4 120.7(8) . . ?
O4 C5 C4 117.5(8) . . ?
C4 C6 C9 121.9(8) . . ?
C7 C6 C4 119.0(8) . . ?
C7 C6 C9 119.1(9) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(10) . . ?
C8 C7 H7 119.2 . . ?
C2 C8 C7 118.7(9) . . ?
C2 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
N1 C9 C6 120.0(8) . . ?
C10 C9 N1 121.2(8) . . ?
C10 C9 C6 118.9(8) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.9(9) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 122.0(8) . . ?
C11 C12 C14 118.6(8) . . ?
C14 C12 C13 119.4(8) . . ?
O5 C13 O6 124.8(8) . . ?
O5 C13 C12 116.1(8) . . ?
O6 C13 C12 119.1(7) . . ?
N1 C14 H14 120.8 . . ?
C12 C14 N1 118.4(9) . . ?
C12 C14 H14 120.8 . . ?
N2 C15 H15 118.1 . . ?
N2 C15 C16 123.8(10) . . ?
C16 C15 H15 118.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(11) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 120.4 . . ?
C16 C17 C18 119.2(10) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 117.6(10) . . ?
C17 C18 C20 122.7(10) . . ?
C19 C18 C20 119.7(10) . . ?
N2 C19 C18 122.7(10) . . ?
N2 C19 C23 118.2(8) . . ?
C18 C19 C23 118.9(9) . . ?
C18 C20 H20 119.6 . . ?
C21 C20 C18 120.9(10) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.1(10) . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C23 118.0(11) . . ?
C24 C22 C21 125.0(10) . . ?
C24 C22 C23 117.0(10) . . ?
N3 C23 C19 119.2(9) . . ?
N3 C23 C22 120.5(10) . . ?
C22 C23 C19 120.3(9) . . ?
C22 C24 H24 118.7 . . ?
C25 C24 C22 122.5(11) . . ?
C25 C24 H24 118.7 . . ?
C24 C25 H25 121.1 . . ?
C24 C25 C26 117.8(11) . . ?
C26 C25 H25 121.1 . . ?
N3 C26 C25 123.7(10) . . ?
N3 C26 H26 118.2 . . ?
C25 C26 H26 118.2 . . ?
N4 C27 H27 117.4 . . ?
N4 C27 C28 125.2(10) . . ?
C28 C27 H27 117.4 . . ?
C27 C28 H28 121.1 . . ?
C29 C28 C27 117.9(10) . . ?
C29 C28 H28 121.1 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(9) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 116.3(10) . . ?
C29 C30 C32 125.0(10) . . ?
C31 C30 C32 118.6(11) . . ?
N4 C31 C30 120.9(9) . . ?
N4 C31 C35 120.3(7) . . ?
C35 C31 C30 118.7(9) . . ?
C30 C32 H32 119.4 . . ?
C33 C32 C30 121.1(11) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 118.8 . . ?
C32 C33 C34 122.3(12) . . ?
C34 C33 H33 118.8 . . ?
C35 C34 C33 117.9(11) . . ?
C35 C34 C36 119.0(10) . . ?
C36 C34 C33 123.1(11) . . ?
N5 C35 C31 118.2(8) . . ?
N5 C35 C34 120.5(9) . . ?
C34 C35 C31 121.3(9) . . ?
C34 C36 H36 120.6 . . ?
C37 C36 C34 118.7(11) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 120.5 . . ?
C36 C37 C38 119.1(11) . . ?
C38 C37 H37 120.5 . . ?
N5 C38 C37 125.2(10) . . ?
N5 C38 H38 117.4 . . ?
C37 C38 H38 117.4 . . ?
O7 C39 C40 115.8(7) . . ?
O8 C39 O7 125.7(8) . . ?
O8 C39 C40 118.5(8) . . ?
C41 C40 C39 123.1(8) . . ?
C41 C40 C46 117.4(8) . . ?
C46 C40 C39 119.5(8) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.0(9) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 H42 120.5 . . ?
C41 C42 C44 119.1(9) . . ?
C44 C42 H42 120.5 . . ?
C42 C44 C44 123.5(11) . 2_766 ?
C45 C44 C42 119.5(8) . . ?
C45 C44 C44 116.9(10) . 2_766 ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 121.9(8) . . ?
C46 C45 H45 119.0 . . ?
C40 C46 H46 119.9 . . ?
C45 C46 C40 120.1(9) . . ?
C45 C46 H46 119.9 . . ?
H9A O9 H9B 97.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O3 0.86 2.14 3.000(11) 179.2 2_656

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
Pb1 O1 C1 O2 8.2(9) . . . . ?
Pb1 O1 C1 C2 -171.7(6) . . . . ?
Pb1 O2 C1 O1 -7.9(9) . . . . ?
Pb1 O2 C1 C2 172.0(7) . . . . ?
Pb1 O6 C13 O5 -107.4(9) 1_456 . . . ?
Pb1 O6 C13 C12 69.4(11) 1_456 . . . ?
Pb1 O7 C39 O8 -13.7(10) 2_765 . . . ?
Pb1 O7 C39 O8 110.4(9) . . . . ?
Pb1 O7 C39 C40 -72.5(10) . . . . ?
Pb1 O7 C39 C40 163.4(6) 2_765 . . . ?
Pb1 N2 C15 C16 170.6(8) . . . . ?
Pb1 N2 C19 C18 -166.5(8) . . . . ?
Pb1 N2 C19 C23 10.3(12) . . . . ?
Pb1 N3 C23 C19 -20.3(12) . . . . ?
Pb1 N3 C23 C22 160.0(7) . . . . ?
Pb1 N3 C26 C25 -160.9(9) . . . . ?
Pb2 O3 C5 O4 -4.8(8) . . . . ?
Pb2 O3 C5 C4 170.5(7) . . . . ?
Pb2 O4 C5 O3 5.5(9) . . . . ?
Pb2 O4 C5 C4 -170.0(6) . . . . ?
Pb2 O5 C13 O6 21.3(11) 2_557 . . . ?
Pb2 O5 C13 C12 -155.6(6) 2_557 . . . ?
Pb2 N4 C27 C28 176.5(8) . . . . ?
Pb2 N4 C31 C30 -175.2(7) . . . . ?
Pb2 N4 C31 C35 2.3(12) . . . . ?
Pb2 N5 C35 C31 -6.0(11) . . . . ?
Pb2 N5 C35 C34 173.9(7) . . . . ?
Pb2 N5 C38 C37 -175.9(8) . . . . ?
O1 Pb1 O2 C1 4.3(5) . . . . ?
O1 Pb1 O7 Pb1 -133.6(2) . . . 2_765 ?
O1 Pb1 O7 C39 106.4(7) . . . . ?
O1 Pb1 N2 C15 153.5(7) . . . . ?
O1 Pb1 N2 C19 -38.8(8) . . . . ?
O1 Pb1 N3 C23 -179.3(7) . . . . ?
O1 Pb1 N3 C26 -18.2(7) . . . . ?
O1 C1 C2 C3 5.4(12) . . . . ?
O1 C1 C2 C8 -177.5(8) . . . . ?
O2 Pb1 O1 C1 -4.2(5) . . . . ?
O2 Pb1 O7 Pb1 -123.8(2) . . . 2_765 ?
O2 Pb1 O7 C39 116.2(7) . . . . ?
O2 Pb1 N2 C15 -129.2(7) . . . . ?
O2 Pb1 N2 C19 38.4(8) . . . . ?
O2 Pb1 N3 C23 -130.0(7) . . . . ?
O2 Pb1 N3 C26 31.0(8) . . . . ?
O2 C1 C2 C3 -174.5(8) . . . . ?
O2 C1 C2 C8 2.6(13) . . . . ?
O3 Pb2 O4 C5 -2.8(4) . . . . ?
O3 Pb2 N4 C27 -35.9(8) . . . . ?
O3 Pb2 N4 C31 140.1(7) . . . . ?
O3 Pb2 N5 C35 -41.5(8) . . . . ?
O3 Pb2 N5 C38 134.9(7) . . . . ?
O4 Pb2 O3 C5 2.8(4) . . . . ?
O4 Pb2 N4 C27 -90.0(8) . . . . ?
O4 Pb2 N4 C31 86.1(7) . . . . ?
O4 Pb2 N5 C35 -69.1(7) . . . . ?
O4 Pb2 N5 C38 107.4(8) . . . . ?
O5 Pb2 O3 C5 55.4(5) 2_557 . . . ?
O5 Pb2 O4 C5 -133.0(5) 2_557 . . . ?
O5 Pb2 N4 C27 -142.1(7) 2_557 . . . ?
O5 Pb2 N4 C31 34.0(8) 2_557 . . . ?
O5 Pb2 N5 C35 -147.1(7) 2_557 . . . ?
O5 Pb2 N5 C38 29.3(7) 2_557 . . . ?
O6 Pb1 O1 C1 -168.7(5) 1_654 . . . ?
O6 Pb1 O2 C1 22.2(6) 1_654 . . . ?
O6 Pb1 O7 Pb1 39.3(6) 1_654 . . 2_765 ?
O6 Pb1 O7 C39 -80.6(8) 1_654 . . . ?
O6 Pb1 N2 C15 83.0(8) 1_654 . . . ?
O6 Pb1 N2 C19 -109.4(7) 1_654 . . . ?
O6 Pb1 N3 C23 106.9(7) 1_654 . . . ?
O6 Pb1 N3 C26 -92.1(8) 1_654 . . . ?
O7 Pb1 O1 C1 8.4(6) . . . . ?
O7 Pb1 O1 C1 -93.6(6) 2_765 . . . ?
O7 Pb1 O2 C1 -165.6(5) . . . . ?
O7 Pb1 O2 C1 132.4(5) 2_765 . . . ?
O7 Pb1 O7 Pb1 0.001(1) 2_765 . . 2_765 ?
O7 Pb1 O7 C39 -119.9(7) 2_765 . . . ?
O7 Pb1 N2 C15 -7.2(7) 2_765 . . . ?
O7 Pb1 N2 C15 -79.8(8) . . . . ?
O7 Pb1 N2 C19 160.4(7) 2_765 . . . ?
O7 Pb1 N2 C19 87.8(7) . . . . ?
O7 Pb1 N3 C23 7.7(9) 2_765 . . . ?
O7 Pb1 N3 C23 -51.0(7) . . . . ?
O7 Pb1 N3 C26 110.1(8) . . . . ?
O7 Pb1 N3 C26 168.7(7) 2_765 . . . ?
O7 C39 C40 C41 170.3(9) . . . . ?
O7 C39 C40 C46 -8.0(13) . . . . ?
O8 C39 C40 C41 -12.3(14) . . . . ?
O8 C39 C40 C46 169.3(9) . . . . ?
N1 C9 C10 C11 -3.1(15) . . . . ?
N2 Pb1 O1 C1 114.2(6) . . . . ?
N2 Pb1 O2 C1 -118.5(5) . . . . ?
N2 Pb1 O7 Pb1 88.3(3) . . . 2_765 ?
N2 Pb1 O7 C39 -31.6(7) . . . . ?
N2 Pb1 N3 C23 17.1(7) . . . . ?
N2 Pb1 N3 C26 178.1(8) . . . . ?
N2 C15 C16 C17 -2.1(17) . . . . ?
N2 C19 C23 N3 6.2(14) . . . . ?
N2 C19 C23 C22 -174.1(9) . . . . ?
N3 Pb1 O1 C1 92.5(5) . . . . ?
N3 Pb1 O2 C1 -75.4(5) . . . . ?
N3 Pb1 O7 Pb1 146.2(3) . . . 2_765 ?
N3 Pb1 O7 C39 26.3(7) . . . . ?
N3 Pb1 N2 C15 178.6(8) . . . . ?
N3 Pb1 N2 C19 -13.8(7) . . . . ?
N4 Pb2 O3 C5 -74.8(5) . . . . ?
N4 Pb2 O4 C5 84.1(5) . . . . ?
N4 Pb2 N5 C35 5.0(6) . . . . ?
N4 Pb2 N5 C38 -178.6(8) . . . . ?
N4 C27 C28 C29 -1.5(17) . . . . ?
N4 C31 C35 N5 2.3(14) . . . . ?
N4 C31 C35 C34 -177.6(9) . . . . ?
N5 Pb2 O3 C5 -32.6(6) . . . . ?
N5 Pb2 O4 C5 149.6(5) . . . . ?
N5 Pb2 N4 C27 -179.7(9) . . . . ?
N5 Pb2 N4 C31 -3.6(7) . . . . ?
C1 C2 C3 C4 177.4(7) . . . . ?
C1 C2 C8 C7 -178.2(8) . . . . ?
C2 C3 C4 C5 -175.6(7) . . . . ?
C2 C3 C4 C6 1.0(12) . . . . ?
C3 C2 C8 C7 -1.2(13) . . . . ?
C3 C4 C5 O3 -44.4(11) . . . . ?
C3 C4 C5 O4 131.2(8) . . . . ?
C3 C4 C6 C7 -1.4(13) . . . . ?
C3 C4 C6 C9 179.5(8) . . . . ?
C4 C6 C7 C8 0.4(14) . . . . ?
C4 C6 C9 N1 126.3(10) . . . . ?
C4 C6 C9 C10 -53.9(12) . . . . ?
C5 C4 C6 C7 175.0(8) . . . . ?
C5 C4 C6 C9 -4.1(12) . . . . ?
C6 C4 C5 O3 139.1(9) . . . . ?
C6 C4 C5 O4 -45.4(11) . . . . ?
C6 C7 C8 C2 0.9(14) . . . . ?
C6 C9 C10 C11 177.2(9) . . . . ?
C7 C6 C9 N1 -52.8(13) . . . . ?
C7 C6 C9 C10 126.9(10) . . . . ?
C8 C2 C3 C4 0.4(12) . . . . ?
C9 N1 C14 C12 -3.3(14) . . . . ?
C9 C6 C7 C8 179.6(8) . . . . ?
C9 C10 C11 C12 -1.1(16) . . . . ?
C10 C11 C12 C13 -178.1(9) . . . . ?
C10 C11 C12 C14 2.9(15) . . . . ?
C11 C12 C13 O5 -8.8(14) . . . . ?
C11 C12 C13 O6 174.1(9) . . . . ?
C11 C12 C14 N1 -0.6(14) . . . . ?
C13 C12 C14 N1 -179.7(8) . . . . ?
C14 N1 C9 C6 -175.0(9) . . . . ?
C14 N1 C9 C10 5.3(15) . . . . ?
C14 C12 C13 O5 170.2(8) . . . . ?
C14 C12 C13 O6 -6.9(13) . . . . ?
C15 N2 C19 C18 1.9(15) . . . . ?
C15 N2 C19 C23 178.7(9) . . . . ?
C15 C16 C17 C18 -3.1(16) . . . . ?
C16 C17 C18 C19 7.2(16) . . . . ?
C16 C17 C18 C20 -174.3(11) . . . . ?
C17 C18 C19 N2 -6.8(16) . . . . ?
C17 C18 C19 C23 176.4(10) . . . . ?
C17 C18 C20 C21 -177.9(12) . . . . ?
C18 C19 C23 N3 -176.8(9) . . . . ?
C18 C19 C23 C22 2.9(15) . . . . ?
C18 C20 C21 C22 0.5(19) . . . . ?
C19 N2 C15 C16 2.7(15) . . . . ?
C19 C18 C20 C21 0.6(18) . . . . ?
C20 C18 C19 N2 174.6(10) . . . . ?
C20 C18 C19 C23 -2.2(15) . . . . ?
C20 C21 C22 C23 0.1(18) . . . . ?
C20 C21 C22 C24 177.2(12) . . . . ?
C21 C22 C23 N3 177.9(10) . . . . ?
C21 C22 C23 C19 -1.8(16) . . . . ?
C21 C22 C24 C25 -176.4(12) . . . . ?
C22 C24 C25 C26 -1.3(18) . . . . ?
C23 N3 C26 C25 0.5(16) . . . . ?
C23 C22 C24 C25 0.7(17) . . . . ?
C24 C22 C23 N3 0.5(15) . . . . ?
C24 C22 C23 C19 -179.1(10) . . . . ?
C24 C25 C26 N3 0.8(18) . . . . ?
C26 N3 C23 C19 178.6(9) . . . . ?
C26 N3 C23 C22 -1.1(14) . . . . ?
C27 N4 C31 C30 1.1(14) . . . . ?
C27 N4 C31 C35 178.6(9) . . . . ?
C27 C28 C29 C30 0.8(16) . . . . ?
C28 C29 C30 C31 0.6(16) . . . . ?
C28 C29 C30 C32 -176.5(10) . . . . ?
C29 C30 C31 N4 -1.6(15) . . . . ?
C29 C30 C31 C35 -179.1(9) . . . . ?
C29 C30 C32 C33 179.3(11) . . . . ?
C30 C31 C35 N5 179.9(9) . . . . ?
C30 C31 C35 C34 0.0(15) . . . . ?
C30 C32 C33 C34 -0.8(19) . . . . ?
C31 N4 C27 C28 0.5(16) . . . . ?
C31 C30 C32 C33 2.3(17) . . . . ?
C32 C30 C31 N4 175.7(9) . . . . ?
C32 C30 C31 C35 -1.9(14) . . . . ?
C32 C33 C34 C35 -1.1(17) . . . . ?
C32 C33 C34 C36 177.3(12) . . . . ?
C33 C34 C35 N5 -178.4(9) . . . . ?
C33 C34 C35 C31 1.5(15) . . . . ?
C33 C34 C36 C37 -179.7(11) . . . . ?
C34 C36 C37 C38 -0.7(17) . . . . ?
C35 N5 C38 C37 0.6(15) . . . . ?
C35 C34 C36 C37 -1.4(17) . . . . ?
C36 C34 C35 N5 3.1(15) . . . . ?
C36 C34 C35 C31 -177.0(10) . . . . ?
C36 C37 C38 N5 1.1(17) . . . . ?
C38 N5 C35 C31 177.4(9) . . . . ?
C38 N5 C35 C34 -2.7(14) . . . . ?
C39 C40 C41 C42 -178.9(10) . . . . ?
C39 C40 C46 C45 178.0(9) . . . . ?
C40 C41 C42 C44 2.0(17) . . . . ?
C41 C40 C46 C45 -0.5(15) . . . . ?
C41 C42 C44 C44 175.3(11) . . . 2_766 ?
C41 C42 C44 C45 -2.5(16) . . . . ?
C42 C44 C45 C46 1.6(16) . . . . ?
C44 C44 C45 C46 -176.3(11) 2_766 . . . ?
C44 C45 C46 C40 -0.1(16) . . . . ?
C46 C40 C41 C42 -0.5(16) . . . . ?

_olex2_date_sample_data_collection 2014-12-19
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_223_7zn_2_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 1402751'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_audit_creation_date             2015-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C31 H20 N3 O8 Zn2'
_chemical_formula_sum            'C31 H20 N3 O8 Zn2'
_chemical_formula_weight         693.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   8.7544(5)
_cell_length_b                   8.4785(7)
_cell_length_c                   39.392(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.684(7)
_cell_angle_gamma                90.00
_cell_volume                     2920.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1102
_cell_measurement_temperature    294.63(10)
_cell_measurement_theta_max      23.4610
_cell_measurement_theta_min      3.3750
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1404
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            6046
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      294.63(10)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   65.00   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -19.0000 -120.0000 156

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   11.50   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  3 omega   -7.10   25.15   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   50.00   96.50   0.7500    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  178.0000 -120.0000 62
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0072475000
_diffrn_orient_matrix_UB_12      0.0232621000
_diffrn_orient_matrix_UB_13      0.0173109000
_diffrn_orient_matrix_UB_21      0.0210709000
_diffrn_orient_matrix_UB_22      0.0770516000
_diffrn_orient_matrix_UB_23      -0.0050291000
_diffrn_orient_matrix_UB_31      -0.0778831000
_diffrn_orient_matrix_UB_32      0.0230098000
_diffrn_orient_matrix_UB_33      -0.0006122000
loop_
_diffrn_oxdiff_twin_id
_diffrn_oxdiff_twin_ratio
_diffrn_oxdiff_twin_reflns_isolated
_diffrn_oxdiff_twin_reflns_overlapped
1 0.6282 131 12653
2 0.3718 134 12653

_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3783
_reflns_number_total             6046
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.871
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6046
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0928
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1312P)²+8.4368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2468
_refine_ls_wR_factor_ref         0.2620
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7058(17) 0.2942(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Uiso/Uaniso restraints and constraints
Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C10(H10), C13(H13), C14(H14), C17(H17), C18(H18),
 C20(H20), C21(H21), C26(H26), C25(H25), C24(H24), C23(H23), C22(H22), C27(H27),
  C28(H28), C29(H29), C30(H30), C31(H31)
4.b Fitted hexagon refined as free rotating group:
 C26(C25,C24,C23,C22,N2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.56624(9) 0.91222(13) 0.23975(2) 0.0338(2) Uani 1 d . . . .
Zn2 Zn -0.01060(12) 1.08691(15) 0.09772(3) 0.0493(3) Uani 1 d . . . .
O1 O 0.1455(6) 1.0336(8) 0.13691(16) 0.0468(18) Uani 1 d . . . .
O2 O 0.2362(8) 0.9741(10) 0.08775(17) 0.071(2) Uani 1 d . . . .
O3 O 0.5770(6) 0.6869(7) 0.25429(13) 0.0348(15) Uani 1 d . . . .
O4 O 0.6413(5) 0.4438(7) 0.24400(16) 0.0375(16) Uani 1 d . . . .
O5 O 1.3187(6) 0.5277(9) 0.20421(19) 0.062(2) Uani 1 d . . . .
O6 O 1.2322(5) 0.5059(8) 0.25643(15) 0.0427(17) Uani 1 d . . . .
O7 O -0.1591(13) 1.0391(11) 0.0487(2) 0.113(4) Uani 1 d . . . .
O8 O -0.1067(9) 0.8637(11) 0.0866(2) 0.084(3) Uani 1 d . . . .
N1 N 0.5354(7) 0.8678(8) 0.18907(16) 0.0302(17) Uani 1 d . . . .
N3 N -0.1829(9) 1.1768(10) 0.1256(2) 0.053(2) Uani 1 d . . . .
C1 C 0.2489(9) 0.9800(12) 0.1190(2) 0.043(3) Uani 1 d . . . .
C2 C 0.3854(8) 0.9083(11) 0.1369(2) 0.036(2) Uani 1 d . . . .
C3 C 0.4115(8) 0.9266(10) 0.17101(19) 0.032(2) Uani 1 d . . . .
H3 H 0.3399 0.9830 0.1828 0.039 Uiso 1 calc . . R .
C4 C 0.6346(8) 0.7826(10) 0.1714(2) 0.030(2) Uani 1 d . . . .
C5 C 0.6113(9) 0.7576(12) 0.1364(2) 0.044(3) Uani 1 d . . . .
H5 H 0.6820 0.6986 0.1249 0.052 Uiso 1 calc . . R .
C6 C 0.4885(8) 0.8175(12) 0.1192(2) 0.039(2) Uani 1 d . . . .
H6 H 0.4725 0.7989 0.0960 0.047 Uiso 1 calc . . R .
C7 C 0.7796(8) 0.7246(10) 0.1895(2) 0.028(2) Uani 1 d . . . .
C8 C 0.7921(8) 0.6351(10) 0.2188(2) 0.031(2) Uani 1 d . . . .
C9 C 0.6613(9) 0.5906(11) 0.2397(2) 0.034(2) Uani 1 d . . . .
C10 C 0.9345(8) 0.5800(10) 0.2306(2) 0.040(2) Uani 1 d . . . .
H10 H 0.9427 0.5209 0.2505 0.048 Uiso 1 calc . . R .
C11 C 1.0656(8) 0.6128(9) 0.2128(2) 0.0270(19) Uani 1 d . . . .
C12 C 1.2168(9) 0.5429(10) 0.2253(3) 0.040(3) Uani 1 d . . . .
C13 C 1.0522(9) 0.6965(11) 0.1830(2) 0.038(2) Uani 1 d . . . .
H13 H 1.1386 0.7150 0.1707 0.046 Uiso 1 calc . . R .
C14 C 0.9152(8) 0.7522(11) 0.1713(2) 0.034(2) Uani 1 d . . . .
H14 H 0.9086 0.8092 0.1511 0.041 Uiso 1 calc . . R .
C15 C -0.1713(15) 0.9054(17) 0.0607(3) 0.085(4) Uani 1 d . . . .
C16 C -0.2685(13) 0.7851(16) 0.0413(3) 0.072(3) Uani 1 d . . . U
C17 C -0.349(2) 0.828(2) 0.0151(5) 0.130(6) Uani 1 d . . . U
H17 H -0.3458 0.9333 0.0085 0.156 Uiso 1 calc . . R .
C18 C -0.4485(16) 0.7147(16) -0.0058(4) 0.100(4) Uani 1 d . . . U
H18 H -0.5016 0.7413 -0.0260 0.121 Uiso 1 calc . . R .
C19 C -0.4507(13) 0.5584(14) 0.0097(3) 0.072(3) Uani 1 d . . . U
C20 C -0.3598(11) 0.5224(14) 0.0350(2) 0.059(3) Uani 1 d . . . .
H20 H -0.3547 0.4181 0.0424 0.071 Uiso 1 calc . . R .
C21 C -0.2698(11) 0.6335(16) 0.0516(3) 0.069(4) Uani 1 d . . . .
H21 H -0.2083 0.6035 0.0704 0.083 Uiso 1 calc . . R .
C26 C 0.1194(6) 1.4093(8) 0.10601(13) 0.094(5) Uani 1 d . . . .
H26 H 0.1166 1.3831 0.1289 0.113 Uiso 1 calc . . R .
C25 C 0.1734(8) 1.5562(8) 0.09651(19) 0.101(5) Uani 1 d . . G .
H25 H 0.2067 1.6283 0.1130 0.121 Uiso 1 calc . . R .
C24 C 0.1778(10) 1.5954(9) 0.0623(2) 0.107(6) Uani 1 d . . G .
H24 H 0.2139 1.6937 0.0559 0.129 Uiso 1 calc . . R .
C23 C 0.1281(9) 1.4876(11) 0.03759(15) 0.101(5) Uani 1 d . . G .
H23 H 0.1309 1.5138 0.0147 0.122 Uiso 1 calc . . R .
C22 C 0.0740(8) 1.3407(10) 0.04709(15) 0.082(4) Uani 1 d . . G .
H22 H 0.0408 1.2686 0.0306 0.099 Uiso 1 calc . . R .
N2 N 0.0697(7) 1.3015(7) 0.08130(16) 0.048(2) Uani 1 d . . G .
C27 C -0.3025(13) 1.2382(14) 0.1114(3) 0.079(4) Uani 1 d . . . .
H27 H -0.3066 1.2353 0.0877 0.095 Uiso 1 calc . . R .
C28 C -0.4245(15) 1.3069(15) 0.1253(4) 0.088(5) Uani 1 d . . . .
H28 H -0.5085 1.3462 0.1126 0.106 Uiso 1 calc . . R .
C29 C -0.4097(14) 1.3120(14) 0.1605(4) 0.087(5) Uani 1 d . . . .
H29 H -0.4857 1.3611 0.1724 0.105 Uiso 1 calc . . R .
C30 C -0.2918(16) 1.2497(14) 0.1776(3) 0.083(4) Uani 1 d . . . .
H30 H -0.2845 1.2502 0.2013 0.100 Uiso 1 calc . . R .
C31 C -0.1828(15) 1.1854(14) 0.1592(3) 0.073(4) Uani 1 d . . . .
H31 H -0.0986 1.1426 0.1712 0.088 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.995(6) . ?
Zn1 O4 1.972(5) 2_655 ?
Zn1 O6 1.935(5) 2_755 ?
Zn1 N1 2.037(6) . ?
Zn1 C12 2.547(9) 2_755 ?
Zn2 O1 2.063(6) . ?
Zn2 O2 2.412(7) . ?
Zn2 O7 2.313(10) . ?
Zn2 O8 2.109(9) . ?
Zn2 N3 2.054(8) . ?
Zn2 C1 2.551(8) . ?
Zn2 C15 2.507(12) . ?
Zn2 N2 2.065(6) . ?
O1 C1 1.257(11) . ?
O2 C1 1.234(11) . ?
O3 C9 1.257(10) . ?
O4 Zn1 1.972(5) 2_645 ?
O4 C9 1.270(10) . ?
O5 C12 1.254(11) . ?
O6 Zn1 1.934(5) 2_745 ?
O6 C12 1.267(11) . ?
O7 C15 1.235(16) . ?
O8 C15 1.196(16) . ?
N1 C3 1.363(9) . ?
N1 C4 1.347(10) . ?
N3 C27 1.275(13) . ?
N3 C31 1.326(14) . ?
C1 C2 1.488(11) . ?
C2 C3 1.361(11) . ?
C2 C6 1.398(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(11) . ?
C4 C7 1.509(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.344(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(12) . ?
C7 C14 1.436(11) . ?
C8 C9 1.490(11) . ?
C8 C10 1.392(10) . ?
C10 H10 0.9300 . ?
C10 C11 1.401(11) . ?
C11 C12 1.511(11) . ?
C11 C13 1.373(11) . ?
C12 Zn1 2.547(9) 2_745 ?
C13 H13 0.9300 . ?
C13 C14 1.350(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.513(17) . ?
C16 C17 1.27(2) . ?
C16 C21 1.349(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.52(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.460(18) . ?
C19 C19 1.50(2) 3_465 ?
C19 C20 1.283(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(15) . ?
C21 H21 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C26 N2 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 N2 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.354(17) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(19) . ?
C29 H29 0.9300 . ?
C29 C30 1.318(17) . ?
C30 H30 0.9300 . ?
C30 C31 1.341(17) . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 N1 96.1(2) . . ?
O3 Zn1 C12 103.7(3) . 2_755 ?
O4 Zn1 O3 93.9(2) 2_655 . ?
O4 Zn1 N1 105.2(2) 2_655 . ?
O4 Zn1 C12 116.1(3) 2_655 2_755 ?
O6 Zn1 O3 109.9(2) 2_755 . ?
O6 Zn1 O4 140.3(2) 2_755 2_655 ?
O6 Zn1 N1 103.3(3) 2_755 . ?
O6 Zn1 C12 28.9(3) 2_755 2_755 ?
N1 Zn1 C12 132.2(3) . 2_755 ?
O1 Zn2 O2 57.9(2) . . ?
O1 Zn2 O7 155.9(3) . . ?
O1 Zn2 O8 101.7(3) . . ?
O1 Zn2 C1 29.2(3) . . ?
O1 Zn2 C15 129.4(4) . . ?
O1 Zn2 N2 101.8(3) . . ?
O2 Zn2 C1 28.6(3) . . ?
O2 Zn2 C15 98.3(3) . . ?
O7 Zn2 O2 105.5(3) . . ?
O7 Zn2 C1 132.0(3) . . ?
O7 Zn2 C15 29.3(4) . . ?
O8 Zn2 O2 87.8(3) . . ?
O8 Zn2 O7 57.7(3) . . ?
O8 Zn2 C1 95.2(3) . . ?
O8 Zn2 C15 28.4(4) . . ?
N3 Zn2 O1 99.1(3) . . ?
N3 Zn2 O2 157.0(3) . . ?
N3 Zn2 O7 96.5(4) . . ?
N3 Zn2 O8 98.6(3) . . ?
N3 Zn2 C1 128.4(3) . . ?
N3 Zn2 C15 97.7(4) . . ?
N3 Zn2 N2 96.3(3) . . ?
C15 Zn2 C1 116.1(4) . . ?
N2 Zn2 O2 88.7(3) . . ?
N2 Zn2 O7 94.5(3) . . ?
N2 Zn2 O8 149.7(3) . . ?
N2 Zn2 C1 96.0(3) . . ?
N2 Zn2 C15 123.3(4) . . ?
C1 O1 Zn2 97.4(5) . . ?
C1 O2 Zn2 82.0(5) . . ?
C9 O3 Zn1 120.8(5) . . ?
C9 O4 Zn1 108.1(5) . 2_645 ?
C12 O6 Zn1 103.4(5) . 2_745 ?
C15 O7 Zn2 84.1(8) . . ?
C15 O8 Zn2 94.6(9) . . ?
C3 N1 Zn1 120.6(5) . . ?
C4 N1 Zn1 123.1(5) . . ?
C4 N1 C3 116.3(7) . . ?
C27 N3 Zn2 121.6(8) . . ?
C27 N3 C31 112.3(10) . . ?
C31 N3 Zn2 126.0(8) . . ?
O1 C1 Zn2 53.3(4) . . ?
O1 C1 C2 117.8(8) . . ?
O2 C1 Zn2 69.4(5) . . ?
O2 C1 O1 122.8(8) . . ?
O2 C1 C2 119.2(8) . . ?
C2 C1 Zn2 169.7(7) . . ?
C3 C2 C1 121.0(8) . . ?
C3 C2 C6 118.2(7) . . ?
C6 C2 C1 120.8(8) . . ?
N1 C3 H3 117.7 . . ?
C2 C3 N1 124.5(7) . . ?
C2 C3 H3 117.7 . . ?
N1 C4 C5 121.4(7) . . ?
N1 C4 C7 118.6(7) . . ?
C5 C4 C7 119.8(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 C4 121.1(8) . . ?
C6 C5 H5 119.5 . . ?
C2 C6 H6 120.8 . . ?
C5 C6 C2 118.5(8) . . ?
C5 C6 H6 120.8 . . ?
C8 C7 C4 127.3(7) . . ?
C8 C7 C14 118.2(7) . . ?
C14 C7 C4 114.0(7) . . ?
C7 C8 C9 124.6(7) . . ?
C7 C8 C10 120.0(8) . . ?
C10 C8 C9 115.4(8) . . ?
O3 C9 O4 119.2(7) . . ?
O3 C9 C8 124.8(8) . . ?
O4 C9 C8 115.9(7) . . ?
C8 C10 H10 119.8 . . ?
C8 C10 C11 120.5(8) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 119.0(7) . . ?
C13 C11 C10 119.5(7) . . ?
C13 C11 C12 121.3(7) . . ?
O5 C12 Zn1 77.1(5) . 2_745 ?
O5 C12 O6 124.7(8) . . ?
O5 C12 C11 117.7(9) . . ?
O6 C12 Zn1 47.6(4) . 2_745 ?
O6 C12 C11 117.6(8) . . ?
C11 C12 Zn1 165.0(7) . 2_745 ?
C11 C13 H13 119.6 . . ?
C14 C13 C11 120.9(7) . . ?
C14 C13 H13 119.6 . . ?
C7 C14 H14 119.6 . . ?
C13 C14 C7 120.9(8) . . ?
C13 C14 H14 119.6 . . ?
O7 C15 Zn2 66.6(7) . . ?
O7 C15 C16 118.8(13) . . ?
O8 C15 Zn2 57.0(7) . . ?
O8 C15 O7 123.5(12) . . ?
O8 C15 C16 117.7(13) . . ?
C16 C15 Zn2 174.4(11) . . ?
C17 C16 C15 119.5(15) . . ?
C17 C16 C21 120.3(14) . . ?
C21 C16 C15 120.2(12) . . ?
C16 C17 H17 118.6 . . ?
C16 C17 C18 122.8(16) . . ?
C18 C17 H17 118.6 . . ?
C17 C18 H18 124.3 . . ?
C19 C18 C17 111.4(13) . . ?
C19 C18 H18 124.3 . . ?
C18 C19 C19 113.7(14) . 3_465 ?
C20 C19 C18 121.5(11) . . ?
C20 C19 C19 124.1(15) . 3_465 ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.8(12) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 121.6(11) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 N2 120.0 . . ?
N2 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
N2 C22 C23 120.0 . . ?
N2 C22 H22 120.0 . . ?
C26 N2 Zn2 117.4(3) . . ?
C22 N2 Zn2 122.6(3) . . ?
C22 N2 C26 120.0 . . ?
N3 C27 H27 114.9 . . ?
N3 C27 C28 130.1(13) . . ?
C28 C27 H27 114.9 . . ?
C27 C28 H28 123.9 . . ?
C27 C28 C29 112.3(12) . . ?
C29 C28 H28 123.9 . . ?
C28 C29 H29 118.8 . . ?
C30 C29 C28 122.3(13) . . ?
C30 C29 H29 118.8 . . ?
C29 C30 H30 121.8 . . ?
C29 C30 C31 116.5(13) . . ?
C31 C30 H30 121.8 . . ?
N3 C31 C30 126.5(12) . . ?
N3 C31 H31 116.7 . . ?
C30 C31 H31 116.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O3 C9 O4 -164.4(5) . . . . ?
Zn1 O3 C9 C8 19.4(10) . . . . ?
Zn1 O4 C9 O3 19.6(9) 2_645 . . . ?
Zn1 O4 C9 C8 -163.8(5) 2_645 . . . ?
Zn1 O6 C12 O5 -4.2(11) 2_745 . . . ?
Zn1 O6 C12 C11 176.9(6) 2_745 . . . ?
Zn1 N1 C3 C2 177.1(7) . . . . ?
Zn1 N1 C4 C5 -178.5(7) . . . . ?
Zn1 N1 C4 C7 -3.5(10) . . . . ?
Zn2 O1 C1 O2 0.6(11) . . . . ?
Zn2 O1 C1 C2 -173.8(7) . . . . ?
Zn2 O2 C1 O1 -0.5(10) . . . . ?
Zn2 O2 C1 C2 173.8(8) . . . . ?
Zn2 O7 C15 O8 -3.6(13) . . . . ?
Zn2 O7 C15 C16 178.5(11) . . . . ?
Zn2 O8 C15 O7 3.9(15) . . . . ?
Zn2 O8 C15 C16 -178.2(10) . . . . ?
Zn2 N3 C27 C28 -177.8(11) . . . . ?
Zn2 N3 C31 C30 177.1(10) . . . . ?
Zn2 C1 C2 C3 -41(4) . . . . ?
Zn2 C1 C2 C6 137(4) . . . . ?
Zn2 C15 C16 C17 158(9) . . . . ?
Zn2 C15 C16 C21 -22(10) . . . . ?
O1 Zn2 O2 C1 0.3(6) . . . . ?
O1 Zn2 O7 C15 36.3(13) . . . . ?
O1 Zn2 O8 C15 -168.5(7) . . . . ?
O1 Zn2 N3 C27 174.4(9) . . . . ?
O1 Zn2 N3 C31 -2.5(10) . . . . ?
O1 Zn2 C1 O2 -179.5(10) . . . . ?
O1 Zn2 C1 C2 32(4) . . . . ?
O1 Zn2 C15 O7 -161.8(7) . . . . ?
O1 Zn2 C15 O8 14.7(9) . . . . ?
O1 Zn2 C15 C16 32(9) . . . . ?
O1 Zn2 N2 C26 -41.8(4) . . . . ?
O1 Zn2 N2 C22 138.8(3) . . . . ?
O1 C1 C2 C3 -12.2(14) . . . . ?
O1 C1 C2 C6 166.4(8) . . . . ?
O2 Zn2 O1 C1 -0.3(6) . . . . ?
O2 Zn2 O7 C15 79.2(8) . . . . ?
O2 Zn2 O8 C15 -112.0(8) . . . . ?
O2 Zn2 N3 C27 173.1(8) . . . . ?
O2 Zn2 N3 C31 -3.8(15) . . . . ?
O2 Zn2 C1 O1 179.5(10) . . . . ?
O2 Zn2 C1 C2 -148(4) . . . . ?
O2 Zn2 C15 O7 -107.0(8) . . . . ?
O2 Zn2 C15 O8 69.5(8) . . . . ?
O2 Zn2 C15 C16 86(9) . . . . ?
O2 Zn2 N2 C26 -98.5(3) . . . . ?
O2 Zn2 N2 C22 82.1(3) . . . . ?
O2 C1 C2 C3 173.1(9) . . . . ?
O2 C1 C2 C6 -8.3(14) . . . . ?
O3 Zn1 N1 C3 123.4(6) . . . . ?
O3 Zn1 N1 C4 -57.6(6) . . . . ?
O4 Zn1 O3 C9 154.0(6) 2_655 . . . ?
O4 Zn1 N1 C3 27.6(6) 2_655 . . . ?
O4 Zn1 N1 C4 -153.4(6) 2_655 . . . ?
O6 Zn1 O3 C9 -58.3(6) 2_755 . . . ?
O6 Zn1 N1 C3 -124.5(6) 2_755 . . . ?
O6 Zn1 N1 C4 54.5(7) 2_755 . . . ?
O7 Zn2 O1 C1 50.4(10) . . . . ?
O7 Zn2 O2 C1 -160.6(6) . . . . ?
O7 Zn2 O8 C15 -2.1(8) . . . . ?
O7 Zn2 N3 C27 -23.9(10) . . . . ?
O7 Zn2 N3 C31 159.2(10) . . . . ?
O7 Zn2 C1 O1 -155.0(6) . . . . ?
O7 Zn2 C1 O2 25.6(8) . . . . ?
O7 Zn2 C1 C2 -123(4) . . . . ?
O7 Zn2 C15 O8 176.4(13) . . . . ?
O7 Zn2 C15 C16 -167(10) . . . . ?
O7 Zn2 N2 C26 156.0(4) . . . . ?
O7 Zn2 N2 C22 -23.4(4) . . . . ?
O7 C15 C16 C17 -8(2) . . . . ?
O7 C15 C16 C21 172.2(12) . . . . ?
O8 Zn2 O1 C1 79.5(6) . . . . ?
O8 Zn2 O2 C1 -105.0(7) . . . . ?
O8 Zn2 O7 C15 2.0(8) . . . . ?
O8 Zn2 N3 C27 -82.1(10) . . . . ?
O8 Zn2 N3 C31 100.9(10) . . . . ?
O8 Zn2 C1 O1 -104.8(6) . . . . ?
O8 Zn2 C1 O2 75.7(6) . . . . ?
O8 Zn2 C1 C2 -73(4) . . . . ?
O8 Zn2 C15 O7 -176.4(13) . . . . ?
O8 Zn2 C15 C16 17(9) . . . . ?
O8 Zn2 N2 C26 178.0(5) . . . . ?
O8 Zn2 N2 C22 -1.4(7) . . . . ?
O8 C15 C16 C17 174.4(14) . . . . ?
O8 C15 C16 C21 -5.8(18) . . . . ?
N1 Zn1 O3 C9 48.3(6) . . . . ?
N1 C4 C5 C6 -0.3(14) . . . . ?
N1 C4 C7 C8 55.3(12) . . . . ?
N1 C4 C7 C14 -132.7(8) . . . . ?
N3 Zn2 O1 C1 -179.7(6) . . . . ?
N3 Zn2 O2 C1 1.9(12) . . . . ?
N3 Zn2 O7 C15 -94.0(8) . . . . ?
N3 Zn2 O8 C15 90.3(8) . . . . ?
N3 Zn2 C1 O1 0.4(7) . . . . ?
N3 Zn2 C1 O2 -179.1(6) . . . . ?
N3 Zn2 C1 C2 33(4) . . . . ?
N3 Zn2 C15 O7 89.7(8) . . . . ?
N3 Zn2 C15 O8 -93.9(8) . . . . ?
N3 Zn2 C15 C16 -77(9) . . . . ?
N3 Zn2 N2 C26 58.9(4) . . . . ?
N3 Zn2 N2 C22 -120.5(4) . . . . ?
N3 C27 C28 C29 2(2) . . . . ?
C1 Zn2 O7 C15 66.8(10) . . . . ?
C1 Zn2 O8 C15 -139.6(8) . . . . ?
C1 Zn2 N3 C27 174.2(9) . . . . ?
C1 Zn2 N3 C31 -2.7(11) . . . . ?
C1 Zn2 C15 O7 -130.5(8) . . . . ?
C1 Zn2 C15 O8 45.9(8) . . . . ?
C1 Zn2 C15 C16 63(9) . . . . ?
C1 Zn2 N2 C26 -70.8(4) . . . . ?
C1 Zn2 N2 C22 109.8(4) . . . . ?
C1 C2 C3 N1 -178.4(8) . . . . ?
C1 C2 C6 C5 178.9(9) . . . . ?
C3 N1 C4 C5 0.5(12) . . . . ?
C3 N1 C4 C7 175.6(7) . . . . ?
C3 C2 C6 C5 -2.5(14) . . . . ?
C4 N1 C3 C2 -2.0(12) . . . . ?
C4 C5 C6 C2 1.2(14) . . . . ?
C4 C7 C8 C9 -5.7(14) . . . . ?
C4 C7 C8 C10 174.5(8) . . . . ?
C4 C7 C14 C13 -175.0(8) . . . . ?
C5 C4 C7 C8 -129.6(10) . . . . ?
C5 C4 C7 C14 42.4(11) . . . . ?
C6 C2 C3 N1 2.9(14) . . . . ?
C7 C4 C5 C6 -175.2(8) . . . . ?
C7 C8 C9 O3 -61.2(12) . . . . ?
C7 C8 C9 O4 122.4(9) . . . . ?
C7 C8 C10 C11 -0.9(13) . . . . ?
C8 C7 C14 C13 -2.2(13) . . . . ?
C8 C10 C11 C12 -176.4(8) . . . . ?
C8 C10 C11 C13 -1.7(13) . . . . ?
C9 C8 C10 C11 179.2(8) . . . . ?
C10 C8 C9 O3 118.6(9) . . . . ?
C10 C8 C9 O4 -57.7(10) . . . . ?
C10 C11 C12 Zn1 -15(3) . . . 2_745 ?
C10 C11 C12 O5 156.7(8) . . . . ?
C10 C11 C12 O6 -24.3(12) . . . . ?
C10 C11 C13 C14 2.4(13) . . . . ?
C11 C13 C14 C7 -0.4(14) . . . . ?
C12 Zn1 O3 C9 -87.9(6) 2_755 . . . ?
C12 Zn1 N1 C3 -121.8(6) 2_755 . . . ?
C12 Zn1 N1 C4 57.2(7) 2_755 . . . ?
C12 C11 C13 C14 176.9(8) . . . . ?
C13 C11 C12 Zn1 170.1(19) . . . 2_745 ?
C13 C11 C12 O5 -17.8(13) . . . . ?
C13 C11 C12 O6 161.2(8) . . . . ?
C14 C7 C8 C9 -177.4(8) . . . . ?
C14 C7 C8 C10 2.8(13) . . . . ?
C15 Zn2 O1 C1 72.5(7) . . . . ?
C15 Zn2 O2 C1 -131.5(7) . . . . ?
C15 Zn2 N3 C27 -53.5(10) . . . . ?
C15 Zn2 N3 C31 129.6(10) . . . . ?
C15 Zn2 C1 O1 -124.9(6) . . . . ?
C15 Zn2 C1 O2 55.7(8) . . . . ?
C15 Zn2 C1 C2 -93(4) . . . . ?
C15 Zn2 N2 C26 162.4(4) . . . . ?
C15 Zn2 N2 C22 -17.0(5) . . . . ?
C15 C16 C17 C18 179.7(14) . . . . ?
C15 C16 C21 C20 178.3(10) . . . . ?
C16 C17 C18 C19 5(2) . . . . ?
C17 C16 C21 C20 -2(2) . . . . ?
C17 C18 C19 C19 179.4(14) . . . 3_465 ?
C17 C18 C19 C20 -9(2) . . . . ?
C18 C19 C20 C21 8.6(19) . . . . ?
C19 C19 C20 C21 178.7(14) 3_465 . . . ?
C19 C20 C21 C16 -2.5(18) . . . . ?
C21 C16 C17 C18 0(2) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C26 N2 Zn2 -179.4(4) . . . . ?
C25 C26 N2 C22 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C24 C23 C22 N2 0.0 . . . . ?
C23 C22 N2 Zn2 179.4(4) . . . . ?
C23 C22 N2 C26 0.0 . . . . ?
N2 Zn2 O1 C1 -81.2(6) . . . . ?
N2 Zn2 O2 C1 105.1(6) . . . . ?
N2 Zn2 O7 C15 169.1(8) . . . . ?
N2 Zn2 O8 C15 -28.3(11) . . . . ?
N2 Zn2 N3 C27 71.4(9) . . . . ?
N2 Zn2 N3 C31 -105.5(9) . . . . ?
N2 Zn2 C1 O1 103.4(6) . . . . ?
N2 Zn2 C1 O2 -76.1(6) . . . . ?
N2 Zn2 C1 C2 136(4) . . . . ?
N2 Zn2 C15 O7 -13.0(10) . . . . ?
N2 Zn2 C15 O8 163.4(6) . . . . ?
N2 Zn2 C15 C16 -180(100) . . . . ?
N2 C26 C25 C24 0.0 . . . . ?
C27 N3 C31 C30 -0.1(18) . . . . ?
C27 C28 C29 C30 -3(2) . . . . ?
C28 C29 C30 C31 2(2) . . . . ?
C29 C30 C31 N3 -1(2) . . . . ?
C31 N3 C27 C28 0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7058(17)
2 0.2942(17)

####################################################################### 
# 
# 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_gu_211_5cd
_database_code_depnum_ccdc_archive 'CCDC 1402752'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 Cd2 N5 O9'
_chemical_formula_weight         922.45

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0855(6)
_cell_length_b                   12.1636(6)
_cell_length_c                   13.5127(6)
_cell_angle_alpha                98.040(4)
_cell_angle_beta                 111.284(4)
_cell_angle_gamma                96.639(4)
_cell_volume                     1802.69(15)
_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            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7222
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11532
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.05
_reflns_number_total             6374
_reflns_number_gt                5247
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.6648P] 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         6374
_refine_ls_number_parameters     487
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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 0.09875(3) 0.88546(2) 0.22988(2) 0.03174(10) Uani 1 1 d . . .
Cd2 Cd 0.14670(2) 1.07098(2) 0.04851(2) 0.02822(9) Uani 1 1 d . . .
O1 O 0.1671(3) 0.7665(2) 0.3653(2) 0.0443(7) Uani 1 1 d . . .
O2 O 0.1608(3) 0.7124(2) 0.2007(2) 0.0459(8) Uani 1 1 d . . .
O3 O 0.1330(3) 0.1878(2) 0.1893(2) 0.0400(7) Uani 1 1 d . . .
O4 O -0.0028(3) 0.2853(2) 0.1014(2) 0.0533(9) Uani 1 1 d . . .
O5 O 0.6801(2) 0.9525(2) 0.8116(2) 0.0416(7) Uani 1 1 d . . .
O6 O 0.7276(3) 0.9931(2) 0.6739(2) 0.0480(8) Uani 1 1 d . . .
O7 O 0.0407(2) 0.90979(19) 0.06176(18) 0.0278(6) Uani 1 1 d . . .
H1 H 0.0297 0.8521 0.0136 0.033 Uiso 1 1 d R . .
O8 O 0.8154(4) 0.4065(3) 0.9921(3) 0.0846(12) Uani 1 1 d . . .
H1W H 0.8221 0.3722 0.9359 0.101 Uiso 1 1 d R . .
H2W H 0.8695 0.3708 1.0250 0.101 Uiso 1 1 d R . .
O9 O 0.174(4) 0.575(4) 0.625(4) 1.32(5) Uani 1 1 d U . .
H3W H 0.2170 0.5713 0.5875 1.579 Uiso 1 1 d R . .
H4W H 0.1205 0.6145 0.6315 1.579 Uiso 1 1 d R . .
N1 N 0.4257(3) 0.6747(3) 0.5992(3) 0.0471(10) Uani 1 1 d . . .
N2 N -0.0879(3) 0.7770(3) 0.2181(3) 0.0412(9) Uani 1 1 d . . .
N3 N 0.0033(3) 0.9983(3) 0.3178(2) 0.0371(8) Uani 1 1 d . . .
N4 N 0.2839(3) 1.2268(3) 0.0367(3) 0.0403(9) Uani 1 1 d . . .
N5 N 0.2401(3) 1.0048(3) -0.0664(3) 0.0380(8) Uani 1 1 d . . .
C1 C 0.1783(4) 0.6961(3) 0.2948(3) 0.0342(10) Uani 1 1 d . . .
C2 C 0.2087(4) 0.5831(3) 0.3199(3) 0.0328(9) Uani 1 1 d . . .
C3 C 0.1368(4) 0.4864(3) 0.2463(3) 0.0339(9) Uani 1 1 d . . .
H3 H 0.0751 0.4931 0.1830 0.041 Uiso 1 1 calc R . .
C4 C 0.1563(4) 0.3793(3) 0.2665(3) 0.0321(9) Uani 1 1 d . . .
C5 C 0.0877(4) 0.2758(3) 0.1785(3) 0.0352(9) Uani 1 1 d . . .
C6 C 0.2471(4) 0.3708(3) 0.3624(3) 0.0396(10) Uani 1 1 d . . .
H6 H 0.2615 0.3001 0.3768 0.048 Uiso 1 1 calc R . .
C7 C 0.3164(4) 0.4671(3) 0.4367(3) 0.0407(11) Uani 1 1 d . . .
H7 H 0.3747 0.4598 0.5019 0.049 Uiso 1 1 calc R . .
C8 C 0.3010(3) 0.5744(3) 0.4164(3) 0.0335(9) Uani 1 1 d . . .
C9 C 0.3887(4) 0.6742(3) 0.4920(3) 0.0361(10) Uani 1 1 d . . .
C10 C 0.4355(4) 0.7591(3) 0.4534(3) 0.0396(10) Uani 1 1 d . . .
H10 H 0.4085 0.7571 0.3792 0.048 Uiso 1 1 calc R . .
C11 C 0.5218(4) 0.8464(4) 0.5241(3) 0.0415(10) Uani 1 1 d . . .
H11 H 0.5531 0.9040 0.4979 0.050 Uiso 1 1 calc R . .
C12 C 0.5629(3) 0.8495(3) 0.6345(3) 0.0343(9) Uani 1 1 d . . .
C13 C 0.6652(3) 0.9395(3) 0.7140(3) 0.0350(10) Uani 1 1 d . . .
C14 C 0.5116(4) 0.7620(3) 0.6679(3) 0.0429(11) Uani 1 1 d . . .
H14 H 0.5376 0.7630 0.7418 0.051 Uiso 1 1 calc R . .
C15 C -0.1268(4) 0.6688(4) 0.1748(4) 0.0559(13) Uani 1 1 d . . .
H15 H -0.0912 0.6338 0.1313 0.067 Uiso 1 1 calc R . .
C16 C -0.2200(5) 0.6045(5) 0.1920(5) 0.0750(17) Uani 1 1 d . . .
H16 H -0.2434 0.5276 0.1631 0.090 Uiso 1 1 calc R . .
C17 C -0.2748(5) 0.6557(5) 0.2505(5) 0.0780(18) Uani 1 1 d . . .
H17 H -0.3391 0.6147 0.2597 0.094 Uiso 1 1 calc R . .
C18 C -0.2365(5) 0.7701(5) 0.2980(4) 0.0602(14) Uani 1 1 d . . .
C19 C -0.1398(4) 0.8280(4) 0.2806(3) 0.0435(11) Uani 1 1 d . . .
C20 C -0.2903(5) 0.8310(6) 0.3624(4) 0.0760(18) Uani 1 1 d . . .
H20 H -0.3551 0.7934 0.3733 0.091 Uiso 1 1 calc R . .
C21 C -0.2490(5) 0.9406(6) 0.4068(4) 0.0748(17) Uani 1 1 d . . .
H21 H -0.2857 0.9774 0.4481 0.090 Uiso 1 1 calc R . .
C22 C -0.1497(5) 1.0026(5) 0.3924(4) 0.0536(13) Uani 1 1 d . . .
C23 C -0.0939(4) 0.9463(4) 0.3306(3) 0.0418(10) Uani 1 1 d . . .
C24 C -0.1039(5) 1.1168(5) 0.4385(4) 0.0635(15) Uani 1 1 d . . .
H24 H -0.1390 1.1568 0.4794 0.076 Uiso 1 1 calc R . .
C25 C -0.0073(5) 1.1686(4) 0.4228(4) 0.0601(14) Uani 1 1 d . . .
H25 H 0.0228 1.2451 0.4511 0.072 Uiso 1 1 calc R . .
C26 C 0.0460(5) 1.1065(4) 0.3642(3) 0.0474(12) Uani 1 1 d . . .
H26 H 0.1143 1.1421 0.3570 0.057 Uiso 1 1 calc R . .
C27 C 0.3068(5) 1.3337(4) 0.0862(4) 0.0590(14) Uani 1 1 d . . .
H27 H 0.2530 1.3585 0.1154 0.071 Uiso 1 1 calc R . .
C28 C 0.4060(6) 1.4105(5) 0.0969(5) 0.0733(18) Uani 1 1 d . . .
H28 H 0.4191 1.4844 0.1334 0.088 Uiso 1 1 calc R . .
C29 C 0.4833(5) 1.3766(5) 0.0537(5) 0.0715(17) Uani 1 1 d . . .
H29 H 0.5509 1.4273 0.0611 0.086 Uiso 1 1 calc R . .
C30 C 0.4631(4) 1.2668(5) -0.0018(4) 0.0554(13) Uani 1 1 d . . .
C31 C 0.3604(4) 1.1917(4) -0.0087(3) 0.0402(10) Uani 1 1 d . . .
C32 C 0.5382(5) 1.2278(6) -0.0537(5) 0.0755(18) Uani 1 1 d . . .
H32 H 0.6056 1.2771 -0.0490 0.091 Uiso 1 1 calc R . .
C33 C 0.5143(5) 1.1213(7) -0.1099(5) 0.0788(19) Uani 1 1 d . . .
H33 H 0.5644 1.0982 -0.1441 0.095 Uiso 1 1 calc R . .
C34 C 0.4112(5) 1.0429(5) -0.1171(4) 0.0553(13) Uani 1 1 d . . .
C35 C 0.3354(4) 1.0770(4) -0.0655(3) 0.0404(10) Uani 1 1 d . . .
C36 C 0.3841(6) 0.9324(6) -0.1724(4) 0.0719(17) Uani 1 1 d . . .
H36 H 0.4320 0.9073 -0.2082 0.086 Uiso 1 1 calc R . .
C37 C 0.2886(6) 0.8603(5) -0.1749(4) 0.0698(17) Uani 1 1 d . . .
H37 H 0.2702 0.7862 -0.2126 0.084 Uiso 1 1 calc R . .
C38 C 0.2174(5) 0.8998(4) -0.1193(3) 0.0510(12) Uani 1 1 d . . .
H38 H 0.1525 0.8500 -0.1200 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.195(2) . ?
Cd1 O6 2.245(3) 2_676 ?
Cd1 O2 2.345(3) . ?
Cd1 N3 2.351(3) . ?
Cd1 N2 2.418(4) . ?
Cd1 O1 2.458(3) . ?
Cd2 O7 2.275(2) 2_575 ?
Cd2 O3 2.279(3) 1_565 ?
Cd2 O7 2.280(2) . ?
Cd2 O5 2.336(3) 2_676 ?
Cd2 N5 2.338(3) . ?
Cd2 N4 2.433(3) . ?
Cd2 Cd2 3.4422(6) 2_575 ?
O1 C1 1.245(4) . ?
O2 C1 1.260(5) . ?
O3 C5 1.259(5) . ?
O3 Cd2 2.279(3) 1_545 ?
O4 C5 1.237(5) . ?
O5 C13 1.248(5) . ?
O5 Cd2 2.336(3) 2_676 ?
O6 C13 1.254(5) . ?
O6 Cd1 2.245(3) 2_676 ?
O7 Cd2 2.275(2) 2_575 ?
O7 H1 0.8498 . ?
O8 H1W 0.8495 . ?
O8 H2W 0.8503 . ?
O9 H3W 0.8470 . ?
O9 H4W 0.8712 . ?
N1 C9 1.351(5) . ?
N1 C14 1.356(5) . ?
N2 C15 1.318(5) . ?
N2 C19 1.349(5) . ?
N3 C26 1.331(5) . ?
N3 C23 1.348(5) . ?
N4 C27 1.325(5) . ?
N4 C31 1.358(5) . ?
N5 C38 1.319(5) . ?
N5 C35 1.360(5) . ?
C1 C2 1.514(5) . ?
C2 C3 1.392(5) . ?
C2 C8 1.402(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9300 . ?
C4 C6 1.388(5) . ?
C4 C5 1.520(5) . ?
C6 C7 1.383(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.487(5) . ?
C9 C10 1.373(6) . ?
C10 C11 1.365(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C14 1.381(6) . ?
C12 C13 1.508(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.338(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.404(6) . ?
C18 C20 1.438(7) . ?
C19 C23 1.452(6) . ?
C20 C21 1.339(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.431(7) . ?
C21 H21 0.9300 . ?
C22 C24 1.398(7) . ?
C22 C23 1.406(6) . ?
C24 C25 1.362(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.382(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.341(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.385(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.418(6) . ?
C30 C32 1.417(8) . ?
C31 C35 1.436(6) . ?
C32 C33 1.349(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.443(8) . ?
C33 H33 0.9300 . ?
C34 C36 1.383(7) . ?
C34 C35 1.403(6) . ?
C36 C37 1.352(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.415(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O6 107.28(10) . 2_676 ?
O7 Cd1 O2 96.51(9) . . ?
O6 Cd1 O2 103.81(11) 2_676 . ?
O7 Cd1 N3 108.00(10) . . ?
O6 Cd1 N3 88.26(12) 2_676 . ?
O2 Cd1 N3 148.19(11) . . ?
O7 Cd1 N2 98.57(10) . . ?
O6 Cd1 N2 150.48(11) 2_676 . ?
O2 Cd1 N2 86.82(12) . . ?
N3 Cd1 N2 70.04(12) . . ?
O7 Cd1 O1 150.51(9) . . ?
O6 Cd1 O1 87.01(10) 2_676 . ?
O2 Cd1 O1 54.46(9) . . ?
N3 Cd1 O1 97.87(10) . . ?
N2 Cd1 O1 76.84(11) . . ?
O7 Cd2 O3 90.46(9) 2_575 1_565 ?
O7 Cd2 O7 81.84(9) 2_575 . ?
O3 Cd2 O7 97.52(9) 1_565 . ?
O7 Cd2 O5 167.74(10) 2_575 2_676 ?
O3 Cd2 O5 80.68(10) 1_565 2_676 ?
O7 Cd2 O5 90.88(9) . 2_676 ?
O7 Cd2 N5 105.88(10) 2_575 . ?
O3 Cd2 N5 155.19(11) 1_565 . ?
O7 Cd2 N5 103.12(10) . . ?
O5 Cd2 N5 85.33(11) 2_676 . ?
O7 Cd2 N4 105.27(11) 2_575 . ?
O3 Cd2 N4 87.39(11) 1_565 . ?
O7 Cd2 N4 171.40(11) . . ?
O5 Cd2 N4 82.91(11) 2_676 . ?
N5 Cd2 N4 70.54(12) . . ?
O7 Cd2 Cd2 40.98(6) 2_575 2_575 ?
O3 Cd2 Cd2 95.27(8) 1_565 2_575 ?
O7 Cd2 Cd2 40.86(6) . 2_575 ?
O5 Cd2 Cd2 131.00(8) 2_676 2_575 ?
N5 Cd2 Cd2 109.34(8) . 2_575 ?
N4 Cd2 Cd2 146.01(9) . 2_575 ?
C1 O1 Cd1 88.8(2) . . ?
C1 O2 Cd1 93.7(2) . . ?
C5 O3 Cd2 122.8(3) . 1_545 ?
C13 O5 Cd2 125.1(3) . 2_676 ?
C13 O6 Cd1 124.8(3) . 2_676 ?
Cd1 O7 Cd2 127.32(12) . 2_575 ?
Cd1 O7 Cd2 111.62(9) . . ?
Cd2 O7 Cd2 98.16(9) 2_575 . ?
Cd1 O7 H1 116.8 . . ?
Cd2 O7 H1 84.2 2_575 . ?
Cd2 O7 H1 115.7 . . ?
H1W O8 H2W 83.7 . . ?
H3W O9 H4W 136.4 . . ?
C9 N1 C14 117.6(4) . . ?
C15 N2 C19 119.0(4) . . ?
C15 N2 Cd1 125.0(3) . . ?
C19 N2 Cd1 114.5(3) . . ?
C26 N3 C23 118.5(4) . . ?
C26 N3 Cd1 124.0(3) . . ?
C23 N3 Cd1 117.2(3) . . ?
C27 N4 C31 118.1(4) . . ?
C27 N4 Cd2 127.7(3) . . ?
C31 N4 Cd2 112.8(3) . . ?
C38 N5 C35 118.6(4) . . ?
C38 N5 Cd2 124.6(3) . . ?
C35 N5 Cd2 116.2(3) . . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 119.5(4) . . ?
O2 C1 C2 117.5(4) . . ?
C3 C2 C8 120.3(3) . . ?
C3 C2 C1 117.6(3) . . ?
C8 C2 C1 122.0(3) . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C6 C4 C3 118.8(3) . . ?
C6 C4 C5 121.3(3) . . ?
C3 C4 C5 119.5(4) . . ?
O4 C5 O3 125.8(4) . . ?
O4 C5 C4 118.6(3) . . ?
O3 C5 C4 115.5(4) . . ?
C7 C6 C4 120.3(4) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C2 118.1(3) . . ?
C7 C8 C9 119.2(4) . . ?
C2 C8 C9 122.5(3) . . ?
N1 C9 C10 121.6(4) . . ?
N1 C9 C8 117.5(4) . . ?
C10 C9 C8 120.9(4) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.4(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C14 116.8(4) . . ?
C11 C12 C13 121.6(4) . . ?
C14 C12 C13 121.4(4) . . ?
O5 C13 O6 126.8(4) . . ?
O5 C13 C12 117.9(4) . . ?
O6 C13 C12 115.3(4) . . ?
N1 C14 C12 123.8(4) . . ?
N1 C14 H14 118.1 . . ?
C12 C14 H14 118.1 . . ?
N2 C15 C16 122.2(5) . . ?
N2 C15 H15 118.9 . . ?
C16 C15 H15 118.9 . . ?
C17 C16 C15 119.0(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.7(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 117.1(5) . . ?
C17 C18 C20 124.0(5) . . ?
C19 C18 C20 118.9(5) . . ?
N2 C19 C18 122.0(4) . . ?
N2 C19 C23 118.5(4) . . ?
C18 C19 C23 119.5(4) . . ?
C21 C20 C18 121.4(5) . . ?
C21 C20 H20 119.3 . . ?
C18 C20 H20 119.3 . . ?
C20 C21 C22 121.6(5) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C24 C22 C23 118.1(5) . . ?
C24 C22 C21 123.0(5) . . ?
C23 C22 C21 119.0(5) . . ?
N3 C23 C22 122.0(4) . . ?
N3 C23 C19 118.4(4) . . ?
C22 C23 C19 119.6(4) . . ?
C25 C24 C22 119.2(5) . . ?
C25 C24 H24 120.4 . . ?
C22 C24 H24 120.4 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N3 C26 C25 122.7(5) . . ?
N3 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
N4 C27 C28 123.5(5) . . ?
N4 C27 H27 118.2 . . ?
C28 C27 H27 118.2 . . ?
C29 C28 C27 119.0(5) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C31 117.8(5) . . ?
C29 C30 C32 123.0(5) . . ?
C31 C30 C32 119.2(5) . . ?
N4 C31 C30 121.0(4) . . ?
N4 C31 C35 119.0(4) . . ?
C30 C31 C35 120.0(4) . . ?
C33 C32 C30 121.7(6) . . ?
C33 C32 H32 119.1 . . ?
C30 C32 H32 119.1 . . ?
C32 C33 C34 120.1(5) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C36 C34 C35 117.5(5) . . ?
C36 C34 C33 122.2(5) . . ?
C35 C34 C33 120.3(5) . . ?
N5 C35 C34 122.3(4) . . ?
N5 C35 C31 119.0(4) . . ?
C34 C35 C31 118.7(4) . . ?
C37 C36 C34 120.6(5) . . ?
C37 C36 H36 119.7 . . ?
C34 C36 H36 119.7 . . ?
C36 C37 C38 118.8(5) . . ?
C36 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
N5 C38 C37 122.1(5) . . ?
N5 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?

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
O7 Cd1 O1 C1 9.4(3) . . . . ?
O6 Cd1 O1 C1 -111.4(2) 2_676 . . . ?
O2 Cd1 O1 C1 -2.1(2) . . . . ?
N3 Cd1 O1 C1 160.8(2) . . . . ?
N2 Cd1 O1 C1 93.5(2) . . . . ?
O7 Cd1 O2 C1 -172.3(2) . . . . ?
O6 Cd1 O2 C1 78.1(2) 2_676 . . . ?
N3 Cd1 O2 C1 -31.6(3) . . . . ?
N2 Cd1 O2 C1 -74.0(2) . . . . ?
O1 Cd1 O2 C1 2.0(2) . . . . ?
O6 Cd1 O7 Cd2 -132.61(13) 2_676 . . 2_575 ?
O2 Cd1 O7 Cd2 120.71(14) . . . 2_575 ?
N3 Cd1 O7 Cd2 -38.74(16) . . . 2_575 ?
N2 Cd1 O7 Cd2 32.96(15) . . . 2_575 ?
O1 Cd1 O7 Cd2 111.3(2) . . . 2_575 ?
O6 Cd1 O7 Cd2 -12.99(14) 2_676 . . . ?
O2 Cd1 O7 Cd2 -119.67(12) . . . . ?
N3 Cd1 O7 Cd2 80.88(13) . . . . ?
N2 Cd1 O7 Cd2 152.58(12) . . . . ?
O1 Cd1 O7 Cd2 -129.03(17) . . . . ?
O7 Cd2 O7 Cd1 -135.70(15) 2_575 . . . ?
O3 Cd2 O7 Cd1 -46.32(12) 1_565 . . . ?
O5 Cd2 O7 Cd1 34.39(12) 2_676 . . . ?
N5 Cd2 O7 Cd1 119.80(12) . . . . ?
N4 Cd2 O7 Cd1 78.1(6) . . . . ?
Cd2 Cd2 O7 Cd1 -135.70(15) 2_575 . . . ?
O7 Cd2 O7 Cd2 0.0 2_575 . . 2_575 ?
O3 Cd2 O7 Cd2 89.38(10) 1_565 . . 2_575 ?
O5 Cd2 O7 Cd2 170.09(10) 2_676 . . 2_575 ?
N5 Cd2 O7 Cd2 -104.50(11) . . . 2_575 ?
N4 Cd2 O7 Cd2 -146.2(6) . . . 2_575 ?
O7 Cd1 N2 C15 77.7(3) . . . . ?
O6 Cd1 N2 C15 -131.1(3) 2_676 . . . ?
O2 Cd1 N2 C15 -18.4(3) . . . . ?
N3 Cd1 N2 C15 -176.1(4) . . . . ?
O1 Cd1 N2 C15 -72.6(3) . . . . ?
O7 Cd1 N2 C19 -116.3(3) . . . . ?
O6 Cd1 N2 C19 34.9(4) 2_676 . . . ?
O2 Cd1 N2 C19 147.6(3) . . . . ?
N3 Cd1 N2 C19 -10.2(3) . . . . ?
O1 Cd1 N2 C19 93.4(3) . . . . ?
O7 Cd1 N3 C26 -85.6(3) . . . . ?
O6 Cd1 N3 C26 22.0(3) 2_676 . . . ?
O2 Cd1 N3 C26 135.8(3) . . . . ?
N2 Cd1 N3 C26 -178.4(3) . . . . ?
O1 Cd1 N3 C26 108.7(3) . . . . ?
O7 Cd1 N3 C23 101.1(3) . . . . ?
O6 Cd1 N3 C23 -151.3(3) 2_676 . . . ?
O2 Cd1 N3 C23 -37.4(4) . . . . ?
N2 Cd1 N3 C23 8.3(3) . . . . ?
O1 Cd1 N3 C23 -64.5(3) . . . . ?
O7 Cd2 N4 C27 78.7(4) 2_575 . . . ?
O3 Cd2 N4 C27 -11.1(4) 1_565 . . . ?
O7 Cd2 N4 C27 -136.1(6) . . . . ?
O5 Cd2 N4 C27 -92.0(4) 2_676 . . . ?
N5 Cd2 N4 C27 -179.5(4) . . . . ?
Cd2 Cd2 N4 C27 84.5(4) 2_575 . . . ?
O7 Cd2 N4 C31 -115.3(3) 2_575 . . . ?
O3 Cd2 N4 C31 155.0(3) 1_565 . . . ?
O7 Cd2 N4 C31 29.9(8) . . . . ?
O5 Cd2 N4 C31 74.0(3) 2_676 . . . ?
N5 Cd2 N4 C31 -13.5(3) . . . . ?
Cd2 Cd2 N4 C31 -109.5(3) 2_575 . . . ?
O7 Cd2 N5 C38 -76.7(3) 2_575 . . . ?
O3 Cd2 N5 C38 153.9(3) 1_565 . . . ?
O7 Cd2 N5 C38 8.4(3) . . . . ?
O5 Cd2 N5 C38 98.2(3) 2_676 . . . ?
N4 Cd2 N5 C38 -177.7(4) . . . . ?
Cd2 Cd2 N5 C38 -33.8(3) 2_575 . . . ?
O7 Cd2 N5 C35 112.8(3) 2_575 . . . ?
O3 Cd2 N5 C35 -16.6(4) 1_565 . . . ?
O7 Cd2 N5 C35 -162.1(3) . . . . ?
O5 Cd2 N5 C35 -72.3(3) 2_676 . . . ?
N4 Cd2 N5 C35 11.8(3) . . . . ?
Cd2 Cd2 N5 C35 155.7(3) 2_575 . . . ?
Cd1 O1 C1 O2 3.7(4) . . . . ?
Cd1 O1 C1 C2 -173.3(3) . . . . ?
Cd1 O2 C1 O1 -3.9(4) . . . . ?
Cd1 O2 C1 C2 173.2(3) . . . . ?
O1 C1 C2 C3 129.3(4) . . . . ?
O2 C1 C2 C3 -47.9(6) . . . . ?
O1 C1 C2 C8 -47.0(6) . . . . ?
O2 C1 C2 C8 135.8(4) . . . . ?
C8 C2 C3 C4 -0.9(6) . . . . ?
C1 C2 C3 C4 -177.3(4) . . . . ?
C2 C3 C4 C6 1.3(6) . . . . ?
C2 C3 C4 C5 -172.0(4) . . . . ?
Cd2 O3 C5 O4 39.7(6) 1_545 . . . ?
Cd2 O3 C5 C4 -137.0(3) 1_545 . . . ?
C6 C4 C5 O4 170.3(4) . . . . ?
C3 C4 C5 O4 -16.5(6) . . . . ?
C6 C4 C5 O3 -12.8(6) . . . . ?
C3 C4 C5 O3 160.4(4) . . . . ?
C3 C4 C6 C7 0.3(7) . . . . ?
C5 C4 C6 C7 173.6(4) . . . . ?
C4 C6 C7 C8 -2.6(7) . . . . ?
C6 C7 C8 C2 3.0(7) . . . . ?
C6 C7 C8 C9 -171.7(4) . . . . ?
C3 C2 C8 C7 -1.3(6) . . . . ?
C1 C2 C8 C7 175.0(4) . . . . ?
C3 C2 C8 C9 173.2(4) . . . . ?
C1 C2 C8 C9 -10.6(6) . . . . ?
C14 N1 C9 C10 -0.3(6) . . . . ?
C14 N1 C9 C8 175.7(4) . . . . ?
C7 C8 C9 N1 -41.8(6) . . . . ?
C2 C8 C9 N1 143.8(4) . . . . ?
C7 C8 C9 C10 134.3(5) . . . . ?
C2 C8 C9 C10 -40.1(6) . . . . ?
N1 C9 C10 C11 0.2(7) . . . . ?
C8 C9 C10 C11 -175.7(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C14 -0.7(6) . . . . ?
C10 C11 C12 C13 174.9(4) . . . . ?
Cd2 O5 C13 O6 -60.4(6) 2_676 . . . ?
Cd2 O5 C13 C12 118.7(3) 2_676 . . . ?
Cd1 O6 C13 O5 8.4(6) 2_676 . . . ?
Cd1 O6 C13 C12 -170.8(2) 2_676 . . . ?
C11 C12 C13 O5 164.6(4) . . . . ?
C14 C12 C13 O5 -20.0(6) . . . . ?
C11 C12 C13 O6 -16.1(6) . . . . ?
C14 C12 C13 O6 159.3(4) . . . . ?
C9 N1 C14 C12 0.0(7) . . . . ?
C11 C12 C14 N1 0.6(7) . . . . ?
C13 C12 C14 N1 -175.1(4) . . . . ?
C19 N2 C15 C16 -0.4(7) . . . . ?
Cd1 N2 C15 C16 165.0(4) . . . . ?
N2 C15 C16 C17 2.9(8) . . . . ?
C15 C16 C17 C18 -2.9(9) . . . . ?
C16 C17 C18 C19 0.6(8) . . . . ?
C16 C17 C18 C20 -179.7(6) . . . . ?
C15 N2 C19 C18 -2.0(6) . . . . ?
Cd1 N2 C19 C18 -168.9(3) . . . . ?
C15 N2 C19 C23 178.2(4) . . . . ?
Cd1 N2 C19 C23 11.3(4) . . . . ?
C17 C18 C19 N2 1.9(7) . . . . ?
C20 C18 C19 N2 -177.8(4) . . . . ?
C17 C18 C19 C23 -178.2(4) . . . . ?
C20 C18 C19 C23 2.1(7) . . . . ?
C17 C18 C20 C21 179.4(6) . . . . ?
C19 C18 C20 C21 -1.0(8) . . . . ?
C18 C20 C21 C22 0.1(9) . . . . ?
C20 C21 C22 C24 -179.4(5) . . . . ?
C20 C21 C22 C23 -0.5(8) . . . . ?
C26 N3 C23 C22 -0.9(6) . . . . ?
Cd1 N3 C23 C22 172.7(3) . . . . ?
C26 N3 C23 C19 -179.6(4) . . . . ?
Cd1 N3 C23 C19 -5.9(5) . . . . ?
C24 C22 C23 N3 2.0(6) . . . . ?
C21 C22 C23 N3 -177.0(4) . . . . ?
C24 C22 C23 C19 -179.4(4) . . . . ?
C21 C22 C23 C19 1.6(6) . . . . ?
N2 C19 C23 N3 -3.9(6) . . . . ?
C18 C19 C23 N3 176.2(4) . . . . ?
N2 C19 C23 C22 177.4(4) . . . . ?
C18 C19 C23 C22 -2.4(6) . . . . ?
C23 C22 C24 C25 -0.5(7) . . . . ?
C21 C22 C24 C25 178.4(5) . . . . ?
C22 C24 C25 C26 -1.9(7) . . . . ?
C23 N3 C26 C25 -1.6(6) . . . . ?
Cd1 N3 C26 C25 -174.8(3) . . . . ?
C24 C25 C26 N3 3.1(7) . . . . ?
C31 N4 C27 C28 -2.0(7) . . . . ?
Cd2 N4 C27 C28 163.3(4) . . . . ?
N4 C27 C28 C29 1.1(9) . . . . ?
C27 C28 C29 C30 0.7(9) . . . . ?
C28 C29 C30 C31 -1.5(8) . . . . ?
C28 C29 C30 C32 176.7(5) . . . . ?
C27 N4 C31 C30 1.2(6) . . . . ?
Cd2 N4 C31 C30 -166.3(3) . . . . ?
C27 N4 C31 C35 -178.2(4) . . . . ?
Cd2 N4 C31 C35 14.3(4) . . . . ?
C29 C30 C31 N4 0.5(6) . . . . ?
C32 C30 C31 N4 -177.7(4) . . . . ?
C29 C30 C31 C35 179.9(4) . . . . ?
C32 C30 C31 C35 1.7(6) . . . . ?
C29 C30 C32 C33 -178.0(5) . . . . ?
C31 C30 C32 C33 0.1(8) . . . . ?
C30 C32 C33 C34 -0.9(8) . . . . ?
C32 C33 C34 C36 -179.0(5) . . . . ?
C32 C33 C34 C35 -0.2(8) . . . . ?
C38 N5 C35 C34 -1.1(6) . . . . ?
Cd2 N5 C35 C34 170.0(3) . . . . ?
C38 N5 C35 C31 179.6(4) . . . . ?
Cd2 N5 C35 C31 -9.3(5) . . . . ?
C36 C34 C35 N5 1.6(6) . . . . ?
C33 C34 C35 N5 -177.3(4) . . . . ?
C36 C34 C35 C31 -179.1(4) . . . . ?
C33 C34 C35 C31 2.0(6) . . . . ?
N4 C31 C35 N5 -4.0(6) . . . . ?
C30 C31 C35 N5 176.6(4) . . . . ?
N4 C31 C35 C34 176.7(4) . . . . ?
C30 C31 C35 C34 -2.7(6) . . . . ?
C35 C34 C36 C37 -0.7(7) . . . . ?
C33 C34 C36 C37 178.1(5) . . . . ?
C34 C36 C37 C38 -0.5(8) . . . . ?
C35 N5 C38 C37 -0.2(6) . . . . ?
Cd2 N5 C38 C37 -170.5(3) . . . . ?
C36 C37 C38 N5 1.0(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H3W N1 0.85 2.63 3.30(5) 137.6 .
O8 H2W O4 0.85 2.01 2.862(5) 179.4 1_656
O8 H1W O2 0.85 2.07 2.924(5) 179.6 2_666
O7 H1 O4 0.85 2.02 2.873(3) 179.8 2_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.854
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.087
####################################################################### 
# 
# 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_gu218_9mn
_database_code_depnum_ccdc_archive 'CCDC 1402753'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 Mn3 N6 O14'
_chemical_formula_weight         1129.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   8.6220(4)
_cell_length_b                   39.658(3)
_cell_length_c                   13.6015(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.600(5)
_cell_angle_gamma                90.00
_cell_volume                     4646.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2292
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8095
_exptl_absorpt_correction_T_max  0.8295
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17078
_diffrn_reflns_av_R_equivalents  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0970
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         25.05
_reflns_number_total             8216
_reflns_number_gt                5466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0906P)²+11.0139P] 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         8216
_refine_ls_number_parameters     680
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0759
_refine_ls_wR_factor_ref         0.2230
_refine_ls_wR_factor_gt          0.1934
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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
Mn1 Mn 0.82711(11) 0.19590(2) 0.00467(6) 0.0275(3) Uani 1 1 d . . .
Mn2 Mn 1.27216(11) 0.19069(3) 0.06729(6) 0.0313(3) Uani 1 1 d . . .
Mn3 Mn 1.03408(13) 0.01615(3) 0.64315(7) 0.0422(3) Uani 1 1 d . . .
O1 O 0.9905(5) 0.15700(11) 0.0580(3) 0.0365(11) Uani 1 1 d . . .
O2 O 1.1893(5) 0.15346(14) 0.1654(3) 0.0492(13) Uani 1 1 d . . .
O3 O 0.8356(6) 0.02433(16) 0.5574(4) 0.0695(18) Uani 1 1 d . . .
O4 O 0.8772(7) 0.03122(12) 0.3982(4) 0.0618(16) Uani 1 1 d . . .
O5 O 0.1321(7) 0.0656(2) 0.5555(5) 0.106(3) Uani 1 1 d . . .
O6 O 0.2810(7) 0.03114(16) 0.6358(5) 0.0739(18) Uani 1 1 d . . .
O7 O 1.2015(6) 0.23250(13) 0.1562(3) 0.0511(13) Uani 1 1 d . . .
O8 O 1.0257(5) 0.22939(11) 0.0363(3) 0.0387(11) Uani 1 1 d . . .
O9 O 0.7843(5) 0.33067(12) 0.4198(3) 0.0396(11) Uani 1 1 d . . .
O10 O 0.8722(5) 0.27910(12) 0.4400(3) 0.0402(11) Uani 1 1 d . . .
O11 O 1.0058(5) 0.31560(13) -0.3818(3) 0.0398(11) Uani 1 1 d . . .
O12 O 1.2523(5) 0.30388(12) -0.3475(3) 0.0375(11) Uani 1 1 d . . .
O13 O 0.6709(6) 0.23918(13) -0.0196(3) 0.0515(13) Uani 1 1 d . . .
H1W H 0.5736 0.2329 -0.0379 0.077 Uiso 1 1 d R . .
H2W H 0.7033 0.2528 -0.0674 0.077 Uiso 1 1 d R . .
O14 O 0.1093(13) 0.2008(4) 0.3865(11) 0.248(9) Uani 1 1 d G . .
H3W H 0.1055 0.1825 0.3537 0.298 Uiso 1 1 d R . .
H4W H 0.2074 0.1979 0.3947 0.298 Uiso 1 1 d R . .
N1 N 0.7087(7) 0.10249(15) 0.2396(4) 0.0424(14) Uani 1 1 d . . .
N2 N 0.9082(7) 0.31054(19) -0.0849(4) 0.058(2) Uani 1 1 d . . .
N3 N 0.9011(6) 0.19779(14) -0.1533(4) 0.0328(12) Uani 1 1 d . . .
N4 N 0.6960(6) 0.15257(13) -0.0834(4) 0.0339(12) Uani 1 1 d . . .
N5 N 0.8897(8) -0.01300(16) 0.7509(4) 0.0505(16) Uani 1 1 d . . .
N6 N 1.0208(7) 0.04780(14) 0.7806(4) 0.0453(15) Uani 1 1 d . . .
C1 C 1.0508(8) 0.14760(15) 0.1401(4) 0.0318(14) Uani 1 1 d . . .
C2 C 0.9555(7) 0.12865(16) 0.2090(4) 0.0302(14) Uani 1 1 d . . .
C3 C 0.8076(8) 0.11753(18) 0.1797(4) 0.0394(16) Uani 1 1 d . . .
H3 H 0.7748 0.1207 0.1143 0.047 Uiso 1 1 calc R . .
C4 C 0.7606(8) 0.09694(16) 0.3338(4) 0.0353(15) Uani 1 1 d . . .
C5 C 0.9081(8) 0.10543(16) 0.3677(4) 0.0360(15) Uani 1 1 d . . .
H5 H 0.9416 0.1004 0.4321 0.043 Uiso 1 1 calc R . .
C6 C 1.0071(8) 0.12164(17) 0.3045(5) 0.0410(17) Uani 1 1 d . . .
H6 H 1.1070 0.1277 0.3264 0.049 Uiso 1 1 calc R . .
C7 C 0.6418(8) 0.08413(17) 0.3996(5) 0.0369(16) Uani 1 1 d . . .
C8 C 0.4991(9) 0.1013(2) 0.3951(6) 0.0514(19) Uani 1 1 d . . .
H8 H 0.4853 0.1192 0.3512 0.062 Uiso 1 1 calc R . .
C9 C 0.3788(9) 0.0927(2) 0.4537(5) 0.052(2) Uani 1 1 d . . .
H9 H 0.2866 0.1049 0.4506 0.062 Uiso 1 1 calc R . .
C10 C 0.3975(9) 0.06535(19) 0.5175(5) 0.0445(18) Uani 1 1 d . . .
C11 C 0.5362(8) 0.04879(17) 0.5225(5) 0.0401(17) Uani 1 1 d . . .
H11 H 0.5491 0.0310 0.5666 0.048 Uiso 1 1 calc R . .
C12 C 0.6586(8) 0.05725(16) 0.4650(4) 0.0353(15) Uani 1 1 d . . .
C13 C 0.8031(9) 0.03632(18) 0.4729(6) 0.0473(18) Uani 1 1 d . . .
C14 C 0.2583(11) 0.0539(2) 0.5746(6) 0.060(2) Uani 1 1 d . . .
C15 C 1.0851(7) 0.24382(16) 0.1109(4) 0.0284(14) Uani 1 1 d . . .
C16 C 1.0139(6) 0.27540(16) 0.1481(4) 0.0256(13) Uani 1 1 d . . .
C17 C 0.9745(7) 0.27659(16) 0.2468(4) 0.0292(14) Uani 1 1 d . . .
H17 H 0.9994 0.2586 0.2883 0.035 Uiso 1 1 calc R . .
C18 C 0.8992(7) 0.30430(16) 0.2827(4) 0.0303(14) Uani 1 1 d . . .
C19 C 0.8485(7) 0.30494(17) 0.3868(4) 0.0305(15) Uani 1 1 d . . .
C20 C 0.8664(8) 0.33194(17) 0.2210(4) 0.0385(16) Uani 1 1 d . . .
H20 H 0.8174 0.3509 0.2452 0.046 Uiso 1 1 calc R . .
C21 C 0.9069(8) 0.33081(18) 0.1249(5) 0.0423(17) Uani 1 1 d . . .
H21 H 0.8850 0.3493 0.0844 0.051 Uiso 1 1 calc R . .
C22 C 0.9801(7) 0.30274(16) 0.0860(4) 0.0317(15) Uani 1 1 d . . .
C23 C 1.0240(8) 0.30332(16) -0.0189(4) 0.0322(15) Uani 1 1 d . . .
C24 C 0.9442(9) 0.3124(2) -0.1799(5) 0.056(2) Uani 1 1 d . . .
H24 H 0.8647 0.3174 -0.2261 0.068 Uiso 1 1 calc R . .
C25 C 1.0902(7) 0.30743(15) -0.2134(4) 0.0291(14) Uani 1 1 d . . .
C26 C 1.1167(7) 0.30900(15) -0.3223(4) 0.0293(14) Uani 1 1 d . . .
C27 C 1.2064(8) 0.30034(18) -0.1448(4) 0.0370(16) Uani 1 1 d . . .
H27 H 1.3074 0.2971 -0.1642 0.044 Uiso 1 1 calc R . .
C28 C 1.1734(8) 0.29801(18) -0.0461(4) 0.0364(16) Uani 1 1 d . . .
H28 H 1.2514 0.2929 0.0010 0.044 Uiso 1 1 calc R . .
C29 C 0.9901(8) 0.2212(2) -0.1895(5) 0.0433(17) Uani 1 1 d . . .
H29 H 1.0216 0.2390 -0.1488 0.052 Uiso 1 1 calc R . .
C30 C 1.0401(8) 0.2208(2) -0.2864(5) 0.0459(18) Uani 1 1 d . . .
H30 H 1.1003 0.2382 -0.3101 0.055 Uiso 1 1 calc R . .
C31 C 0.9978(9) 0.1942(2) -0.3444(5) 0.049(2) Uani 1 1 d . . .
H31 H 1.0315 0.1930 -0.4083 0.059 Uiso 1 1 calc R . .
C32 C 0.9046(8) 0.1688(2) -0.3092(5) 0.0433(17) Uani 1 1 d . . .
C33 C 0.8550(7) 0.17189(17) -0.2125(4) 0.0336(15) Uani 1 1 d . . .
C34 C 0.8556(11) 0.1398(3) -0.3658(6) 0.072(3) Uani 1 1 d . . .
H34 H 0.8889 0.1373 -0.4294 0.086 Uiso 1 1 calc R . .
C35 C 0.7651(12) 0.1170(2) -0.3296(6) 0.076(3) Uani 1 1 d . . .
H35 H 0.7374 0.0983 -0.3679 0.091 Uiso 1 1 calc R . .
C36 C 0.7068(9) 0.1197(2) -0.2324(6) 0.051(2) Uani 1 1 d . . .
C37 C 0.7514(7) 0.14724(17) -0.1744(5) 0.0373(16) Uani 1 1 d . . .
C38 C 0.6046(11) 0.0967(2) -0.1932(7) 0.067(2) Uani 1 1 d . . .
H38 H 0.5753 0.0776 -0.2292 0.081 Uiso 1 1 calc R . .
C39 C 0.5476(10) 0.1018(2) -0.1030(6) 0.057(2) Uani 1 1 d . . .
H39 H 0.4783 0.0867 -0.0766 0.069 Uiso 1 1 calc R . .
C40 C 0.5968(8) 0.13063(19) -0.0512(5) 0.0442(17) Uani 1 1 d . . .
H40 H 0.5564 0.1345 0.0100 0.053 Uiso 1 1 calc R . .
C41 C 0.8240(11) -0.0428(2) 0.7331(6) 0.068(3) Uani 1 1 d . . .
H41 H 0.8397 -0.0533 0.6733 0.082 Uiso 1 1 calc R . .
C42 C 0.7334(12) -0.0586(2) 0.8001(7) 0.081(3) Uani 1 1 d . . .
H42 H 0.6904 -0.0796 0.7856 0.097 Uiso 1 1 calc R . .
C43 C 0.7073(12) -0.0436(2) 0.8868(7) 0.079(3) Uani 1 1 d . . .
H43 H 0.6457 -0.0541 0.9320 0.094 Uiso 1 1 calc R . .
C44 C 0.7727(10) -0.0121(2) 0.9087(5) 0.060(2) Uani 1 1 d . . .
C45 C 0.8643(8) 0.00235(18) 0.8357(5) 0.0436(17) Uani 1 1 d . . .
C46 C 0.7582(12) 0.0060(3) 0.9996(6) 0.072(3) Uani 1 1 d . . .
H46 H 0.7001 -0.0034 1.0487 0.086 Uiso 1 1 calc R . .
C47 C 0.8246(11) 0.0352(3) 1.0149(6) 0.073(3) Uani 1 1 d . . .
H47 H 0.8103 0.0461 1.0744 0.087 Uiso 1 1 calc R . .
C48 C 0.9190(9) 0.0515(2) 0.9438(6) 0.054(2) Uani 1 1 d . . .
C49 C 0.9360(8) 0.03517(18) 0.8531(5) 0.0419(17) Uani 1 1 d . . .
C50 C 0.9920(11) 0.0821(2) 0.9557(7) 0.066(2) Uani 1 1 d . . .
H50 H 0.9829 0.0939 1.0143 0.080 Uiso 1 1 calc R . .
C51 C 1.0764(11) 0.0955(2) 0.8847(7) 0.066(2) Uani 1 1 d . . .
H51 H 1.1261 0.1162 0.8937 0.080 Uiso 1 1 calc R . .
C52 C 1.0874(9) 0.0774(2) 0.7966(6) 0.056(2) Uani 1 1 d . . .
H52 H 1.1444 0.0867 0.7470 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O12 2.139(4) 4_566 ?
Mn1 O1 2.191(4) . ?
Mn1 O8 2.194(4) . ?
Mn1 O13 2.198(5) . ?
Mn1 N3 2.270(5) . ?
Mn1 N4 2.354(5) . ?
Mn2 O11 2.115(4) 4_666 ?
Mn2 O2 2.135(5) . ?
Mn2 O7 2.156(5) . ?
Mn2 O9 2.185(4) 4_665 ?
Mn2 O10 2.304(4) 4_665 ?
Mn2 C19 2.576(6) 4_665 ?
Mn3 O3 2.053(6) . ?
Mn3 O4 2.114(5) 3_756 ?
Mn3 O6 2.217(6) 1_655 ?
Mn3 N6 2.259(6) . ?
Mn3 N5 2.280(6) . ?
Mn3 O5 2.464(8) 1_655 ?
O1 C1 1.265(7) . ?
O2 C1 1.250(8) . ?
O3 C13 1.263(9) . ?
O4 C13 1.241(8) . ?
O4 Mn3 2.114(5) 3_756 ?
O5 C14 1.201(10) . ?
O5 Mn3 2.464(8) 1_455 ?
O6 C14 1.237(10) . ?
O6 Mn3 2.217(6) 1_455 ?
O7 C15 1.238(7) . ?
O8 C15 1.254(7) . ?
O9 C19 1.253(8) . ?
O9 Mn2 2.185(4) 4_566 ?
O10 C19 1.266(8) . ?
O10 Mn2 2.304(4) 4_566 ?
O11 C26 1.252(7) . ?
O11 Mn2 2.115(4) 4_565 ?
O12 C26 1.249(7) . ?
O12 Mn1 2.139(4) 4_665 ?
O13 H1W 0.8997 . ?
O13 H2W 0.8979 . ?
O14 H3W 0.8499 . ?
O14 H4W 0.8565 . ?
N1 C3 1.345(8) . ?
N1 C4 1.356(8) . ?
N2 C23 1.343(8) . ?
N2 C24 1.344(8) . ?
N3 C29 1.315(8) . ?
N3 C33 1.354(8) . ?
N4 C40 1.309(8) . ?
N4 C37 1.364(8) . ?
N5 C41 1.326(10) . ?
N5 C45 1.331(9) . ?
N6 C52 1.321(9) . ?
N6 C49 1.351(9) . ?
C1 C2 1.479(8) . ?
C2 C6 1.382(8) . ?
C2 C3 1.390(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(9) . ?
C4 C7 1.480(8) . ?
C5 C6 1.396(9) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.392(9) . ?
C7 C8 1.406(10) . ?
C8 C9 1.380(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.363(10) . ?
C10 C14 1.527(10) . ?
C11 C12 1.383(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.497(10) . ?
C15 C16 1.493(8) . ?
C16 C22 1.398(8) . ?
C16 C17 1.400(7) . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C18 C20 1.402(9) . ?
C18 C19 1.501(8) . ?
C19 Mn2 2.576(6) 4_566 ?
C20 C21 1.370(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.395(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.493(8) . ?
C23 C28 1.372(9) . ?
C24 C25 1.372(9) . ?
C24 H24 0.9300 . ?
C25 C27 1.368(9) . ?
C25 C26 1.511(8) . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.405(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.406(9) . ?
C32 C34 1.437(11) . ?
C33 C37 1.436(9) . ?
C34 C35 1.307(12) . ?
C34 H34 0.9300 . ?
C35 C36 1.440(11) . ?
C35 H35 0.9300 . ?
C36 C37 1.390(9) . ?
C36 C38 1.392(12) . ?
C38 C39 1.358(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.399(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.379(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.350(12) . ?
C42 H42 0.9300 . ?
C43 C44 1.395(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.418(10) . ?
C44 C46 1.440(12) . ?
C45 C49 1.456(10) . ?
C46 C47 1.306(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.444(11) . ?
C47 H47 0.9300 . ?
C48 C50 1.375(11) . ?
C48 C49 1.406(10) . ?
C50 C51 1.345(12) . ?
C50 H50 0.9300 . ?
C51 C52 1.404(11) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Mn1 O1 84.74(16) 4_566 . ?
O12 Mn1 O8 94.53(16) 4_566 . ?
O1 Mn1 O8 82.92(18) . . ?
O12 Mn1 O13 85.94(17) 4_566 . ?
O1 Mn1 O13 168.66(17) . . ?
O8 Mn1 O13 91.4(2) . . ?
O12 Mn1 N3 177.54(19) 4_566 . ?
O1 Mn1 N3 97.63(17) . . ?
O8 Mn1 N3 85.15(17) . . ?
O13 Mn1 N3 91.63(19) . . ?
O12 Mn1 N4 108.83(18) 4_566 . ?
O1 Mn1 N4 86.64(18) . . ?
O8 Mn1 N4 153.39(17) . . ?
O13 Mn1 N4 102.52(19) . . ?
N3 Mn1 N4 72.04(19) . . ?
O11 Mn2 O2 93.11(18) 4_666 . ?
O11 Mn2 O7 101.31(18) 4_666 . ?
O2 Mn2 O7 94.0(2) . . ?
O11 Mn2 O9 99.80(16) 4_666 4_665 ?
O2 Mn2 O9 109.72(18) . 4_665 ?
O7 Mn2 O9 147.11(18) . 4_665 ?
O11 Mn2 O10 85.65(17) 4_666 4_665 ?
O2 Mn2 O10 167.51(19) . 4_665 ?
O7 Mn2 O10 98.41(18) . 4_665 ?
O9 Mn2 O10 58.44(17) 4_665 4_665 ?
O11 Mn2 C19 92.26(17) 4_666 4_665 ?
O2 Mn2 C19 138.5(2) . 4_665 ?
O7 Mn2 C19 125.0(2) . 4_665 ?
O9 Mn2 C19 29.06(19) 4_665 4_665 ?
O10 Mn2 C19 29.40(18) 4_665 4_665 ?
O3 Mn3 O4 107.0(3) . 3_756 ?
O3 Mn3 O6 135.2(2) . 1_655 ?
O4 Mn3 O6 82.3(2) 3_756 1_655 ?
O3 Mn3 N6 108.1(2) . . ?
O4 Mn3 N6 138.3(2) 3_756 . ?
O6 Mn3 N6 88.5(2) 1_655 . ?
O3 Mn3 N5 88.8(2) . . ?
O4 Mn3 N5 86.3(2) 3_756 . ?
O6 Mn3 N5 135.9(2) 1_655 . ?
N6 Mn3 N5 72.6(2) . . ?
O3 Mn3 O5 84.0(2) . 1_655 ?
O4 Mn3 O5 116.3(2) 3_756 1_655 ?
O6 Mn3 O5 54.1(2) 1_655 1_655 ?
N6 Mn3 O5 89.4(2) . 1_655 ?
N5 Mn3 O5 157.5(3) . 1_655 ?
C1 O1 Mn1 137.0(4) . . ?
C1 O2 Mn2 107.4(4) . . ?
C13 O3 Mn3 136.1(5) . . ?
C13 O4 Mn3 124.6(5) . 3_756 ?
C14 O5 Mn3 85.1(6) . 1_455 ?
C14 O6 Mn3 95.9(6) . 1_455 ?
C15 O7 Mn2 104.1(4) . . ?
C15 O8 Mn1 136.2(4) . . ?
C19 O9 Mn2 93.0(4) . 4_566 ?
C19 O10 Mn2 87.3(4) . 4_566 ?
C26 O11 Mn2 151.1(4) . 4_565 ?
C26 O12 Mn1 125.6(4) . 4_665 ?
Mn1 O13 H1W 112.4 . . ?
Mn1 O13 H2W 111.6 . . ?
H1W O13 H2W 106.5 . . ?
H3W O14 H4W 88.1 . . ?
C3 N1 C4 116.9(6) . . ?
C23 N2 C24 117.2(6) . . ?
C29 N3 C33 118.3(5) . . ?
C29 N3 Mn1 124.9(4) . . ?
C33 N3 Mn1 116.8(4) . . ?
C40 N4 C37 117.5(6) . . ?
C40 N4 Mn1 128.4(5) . . ?
C37 N4 Mn1 113.3(4) . . ?
C41 N5 C45 118.6(6) . . ?
C41 N5 Mn3 125.1(5) . . ?
C45 N5 Mn3 116.2(5) . . ?
C52 N6 C49 117.0(6) . . ?
C52 N6 Mn3 126.3(5) . . ?
C49 N6 Mn3 116.6(5) . . ?
O2 C1 O1 122.5(5) . . ?
O2 C1 C2 118.1(5) . . ?
O1 C1 C2 119.4(6) . . ?
C6 C2 C3 117.2(6) . . ?
C6 C2 C1 122.2(6) . . ?
C3 C2 C1 120.6(5) . . ?
N1 C3 C2 124.5(6) . . ?
N1 C3 H3 117.8 . . ?
C2 C3 H3 117.8 . . ?
N1 C4 C5 122.5(6) . . ?
N1 C4 C7 114.8(6) . . ?
C5 C4 C7 122.4(6) . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C2 C6 C5 119.5(6) . . ?
C2 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C12 C7 C8 117.7(6) . . ?
C12 C7 C4 126.5(6) . . ?
C8 C7 C4 115.8(6) . . ?
C9 C8 C7 122.2(7) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C10 119.0(7) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 118.8(6) . . ?
C11 C10 C14 122.6(7) . . ?
C9 C10 C14 118.5(7) . . ?
C10 C11 C12 123.1(6) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 119.1(7) . . ?
C11 C12 C13 118.6(6) . . ?
C7 C12 C13 122.2(6) . . ?
O4 C13 O3 125.6(8) . . ?
O4 C13 C12 119.3(7) . . ?
O3 C13 C12 115.0(7) . . ?
O5 C14 O6 122.8(8) . . ?
O5 C14 C10 120.0(8) . . ?
O6 C14 C10 117.1(8) . . ?
O7 C15 O8 121.9(6) . . ?
O7 C15 C16 118.2(5) . . ?
O8 C15 C16 119.9(5) . . ?
C22 C16 C17 120.0(5) . . ?
C22 C16 C15 121.6(5) . . ?
C17 C16 C15 118.3(5) . . ?
C18 C17 C16 120.4(6) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C20 119.8(5) . . ?
C17 C18 C19 120.7(6) . . ?
C20 C18 C19 119.5(6) . . ?
O9 C19 O10 121.2(5) . . ?
O9 C19 C18 120.2(6) . . ?
O10 C19 C18 118.6(6) . . ?
O9 C19 Mn2 57.9(3) . 4_566 ?
O10 C19 Mn2 63.3(3) . 4_566 ?
C18 C19 Mn2 176.4(4) . 4_566 ?
C21 C20 C18 119.5(6) . . ?
C21 C20 H20 120.2 . . ?
C18 C20 H20 120.2 . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C16 118.4(5) . . ?
C21 C22 C23 119.3(6) . . ?
C16 C22 C23 122.3(5) . . ?
N2 C23 C28 122.1(5) . . ?
N2 C23 C22 115.4(6) . . ?
C28 C23 C22 122.5(6) . . ?
N2 C24 C25 124.5(6) . . ?
N2 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C27 C25 C24 117.2(5) . . ?
C27 C25 C26 122.6(6) . . ?
C24 C25 C26 120.1(6) . . ?
O12 C26 O11 123.6(5) . . ?
O12 C26 C25 116.6(5) . . ?
O11 C26 C25 119.8(5) . . ?
C25 C27 C28 119.9(6) . . ?
C25 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 119.1(6) . . ?
C23 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
N3 C29 C30 123.5(7) . . ?
N3 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C31 C30 C29 117.9(7) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 117.8(6) . . ?
C31 C32 C34 123.8(7) . . ?
C33 C32 C34 118.4(7) . . ?
N3 C33 C32 121.9(6) . . ?
N3 C33 C37 118.2(5) . . ?
C32 C33 C37 119.9(6) . . ?
C35 C34 C32 121.3(8) . . ?
C35 C34 H34 119.4 . . ?
C32 C34 H34 119.4 . . ?
C34 C35 C36 122.2(8) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C37 C36 C38 117.5(7) . . ?
C37 C36 C35 118.8(8) . . ?
C38 C36 C35 123.7(7) . . ?
N4 C37 C36 122.5(7) . . ?
N4 C37 C33 118.1(5) . . ?
C36 C37 C33 119.4(6) . . ?
C39 C38 C36 120.6(7) . . ?
C39 C38 H38 119.7 . . ?
C36 C38 H38 119.7 . . ?
C38 C39 C40 117.6(8) . . ?
C38 C39 H39 121.2 . . ?
C40 C39 H39 121.2 . . ?
N4 C40 C39 124.2(7) . . ?
N4 C40 H40 117.9 . . ?
C39 C40 H40 117.9 . . ?
N5 C41 C42 122.4(8) . . ?
N5 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C43 C42 C41 119.8(9) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.0(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 116.4(7) . . ?
C43 C44 C46 125.3(8) . . ?
C45 C44 C46 118.2(8) . . ?
N5 C45 C44 122.7(7) . . ?
N5 C45 C49 117.7(6) . . ?
C44 C45 C49 119.6(7) . . ?
C47 C46 C44 121.7(8) . . ?
C47 C46 H46 119.2 . . ?
C44 C46 H46 119.2 . . ?
C46 C47 C48 123.1(8) . . ?
C46 C47 H47 118.5 . . ?
C48 C47 H47 118.5 . . ?
C50 C48 C49 116.4(8) . . ?
C50 C48 C47 125.8(8) . . ?
C49 C48 C47 117.8(7) . . ?
N6 C49 C48 123.5(7) . . ?
N6 C49 C45 116.9(6) . . ?
C48 C49 C45 119.6(6) . . ?
C51 C50 C48 121.7(8) . . ?
C51 C50 H50 119.2 . . ?
C48 C50 H50 119.2 . . ?
C50 C51 C52 118.0(8) . . ?
C50 C51 H51 121.0 . . ?
C52 C51 H51 121.0 . . ?
N6 C52 C51 123.4(8) . . ?
N6 C52 H52 118.3 . . ?
C51 C52 H52 118.3 . . ?

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
O12 Mn1 O1 C1 -21.5(6) 4_566 . . . ?
O8 Mn1 O1 C1 73.7(6) . . . . ?
O13 Mn1 O1 C1 13.4(13) . . . . ?
N3 Mn1 O1 C1 157.8(6) . . . . ?
N4 Mn1 O1 C1 -130.8(6) . . . . ?
O11 Mn2 O2 C1 -169.3(4) 4_666 . . . ?
O7 Mn2 O2 C1 89.2(4) . . . . ?
O9 Mn2 O2 C1 -67.7(5) 4_665 . . . ?
O10 Mn2 O2 C1 -85.4(9) 4_665 . . . ?
C19 Mn2 O2 C1 -72.3(5) 4_665 . . . ?
O4 Mn3 O3 C13 -85.7(8) 3_756 . . . ?
O6 Mn3 O3 C13 10.5(10) 1_655 . . . ?
N6 Mn3 O3 C13 117.3(8) . . . . ?
N5 Mn3 O3 C13 -171.4(8) . . . . ?
O5 Mn3 O3 C13 30.0(8) 1_655 . . . ?
O11 Mn2 O7 C15 160.5(4) 4_666 . . . ?
O2 Mn2 O7 C15 -105.5(4) . . . . ?
O9 Mn2 O7 C15 31.6(6) 4_665 . . . ?
O10 Mn2 O7 C15 73.3(4) 4_665 . . . ?
C19 Mn2 O7 C15 59.6(5) 4_665 . . . ?
O12 Mn1 O8 C15 1.7(6) 4_566 . . . ?
O1 Mn1 O8 C15 -82.4(6) . . . . ?
O13 Mn1 O8 C15 87.7(6) . . . . ?
N3 Mn1 O8 C15 179.2(6) . . . . ?
N4 Mn1 O8 C15 -150.1(6) . . . . ?
O12 Mn1 N3 C29 63(5) 4_566 . . . ?
O1 Mn1 N3 C29 -101.9(5) . . . . ?
O8 Mn1 N3 C29 -19.8(5) . . . . ?
O13 Mn1 N3 C29 71.5(5) . . . . ?
N4 Mn1 N3 C29 174.1(6) . . . . ?
O12 Mn1 N3 C33 -120(4) 4_566 . . . ?
O1 Mn1 N3 C33 74.9(5) . . . . ?
O8 Mn1 N3 C33 157.1(5) . . . . ?
O13 Mn1 N3 C33 -111.7(5) . . . . ?
N4 Mn1 N3 C33 -9.0(4) . . . . ?
O12 Mn1 N4 C40 -2.3(6) 4_566 . . . ?
O1 Mn1 N4 C40 81.0(6) . . . . ?
O8 Mn1 N4 C40 147.9(5) . . . . ?
O13 Mn1 N4 C40 -92.2(6) . . . . ?
N3 Mn1 N4 C40 -179.8(6) . . . . ?
O12 Mn1 N4 C37 -171.3(4) 4_566 . . . ?
O1 Mn1 N4 C37 -88.0(4) . . . . ?
O8 Mn1 N4 C37 -21.2(7) . . . . ?
O13 Mn1 N4 C37 98.8(4) . . . . ?
N3 Mn1 N4 C37 11.1(4) . . . . ?
O3 Mn3 N5 C41 69.3(8) . . . . ?
O4 Mn3 N5 C41 -37.8(8) 3_756 . . . ?
O6 Mn3 N5 C41 -112.7(7) 1_655 . . . ?
N6 Mn3 N5 C41 178.7(8) . . . . ?
O5 Mn3 N5 C41 140.5(8) 1_655 . . . ?
O3 Mn3 N5 C45 -107.1(6) . . . . ?
O4 Mn3 N5 C45 145.8(6) 3_756 . . . ?
O6 Mn3 N5 C45 70.9(7) 1_655 . . . ?
N6 Mn3 N5 C45 2.3(5) . . . . ?
O5 Mn3 N5 C45 -35.9(10) 1_655 . . . ?
O3 Mn3 N6 C52 -98.6(7) . . . . ?
O4 Mn3 N6 C52 115.6(6) 3_756 . . . ?
O6 Mn3 N6 C52 39.0(7) 1_655 . . . ?
N5 Mn3 N6 C52 178.6(7) . . . . ?
O5 Mn3 N6 C52 -15.1(7) 1_655 . . . ?
O3 Mn3 N6 C49 81.2(5) . . . . ?
O4 Mn3 N6 C49 -64.6(6) 3_756 . . . ?
O6 Mn3 N6 C49 -141.3(5) 1_655 . . . ?
N5 Mn3 N6 C49 -1.6(5) . . . . ?
O5 Mn3 N6 C49 164.7(5) 1_655 . . . ?
Mn2 O2 C1 O1 14.3(7) . . . . ?
Mn2 O2 C1 C2 -166.3(4) . . . . ?
Mn1 O1 C1 O2 -106.1(7) . . . . ?
Mn1 O1 C1 C2 74.5(8) . . . . ?
O2 C1 C2 C6 9.5(10) . . . . ?
O1 C1 C2 C6 -171.1(6) . . . . ?
O2 C1 C2 C3 -171.4(6) . . . . ?
O1 C1 C2 C3 8.0(9) . . . . ?
C4 N1 C3 C2 -2.4(10) . . . . ?
C6 C2 C3 N1 4.5(11) . . . . ?
C1 C2 C3 N1 -174.6(6) . . . . ?
C3 N1 C4 C5 -1.3(10) . . . . ?
C3 N1 C4 C7 173.0(6) . . . . ?
N1 C4 C5 C6 2.7(10) . . . . ?
C7 C4 C5 C6 -171.2(6) . . . . ?
C3 C2 C6 C5 -2.9(10) . . . . ?
C1 C2 C6 C5 176.2(6) . . . . ?
C4 C5 C6 C2 -0.4(10) . . . . ?
N1 C4 C7 C12 133.2(7) . . . . ?
C5 C4 C7 C12 -52.5(10) . . . . ?
N1 C4 C7 C8 -47.4(8) . . . . ?
C5 C4 C7 C8 126.9(7) . . . . ?
C12 C7 C8 C9 0.8(11) . . . . ?
C4 C7 C8 C9 -178.6(7) . . . . ?
C7 C8 C9 C10 -1.8(12) . . . . ?
C8 C9 C10 C11 2.3(11) . . . . ?
C8 C9 C10 C14 -174.2(7) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C14 C10 C11 C12 174.5(6) . . . . ?
C10 C11 C12 C7 0.8(10) . . . . ?
C10 C11 C12 C13 -177.1(6) . . . . ?
C8 C7 C12 C11 -0.3(10) . . . . ?
C4 C7 C12 C11 179.1(6) . . . . ?
C8 C7 C12 C13 177.5(7) . . . . ?
C4 C7 C12 C13 -3.1(11) . . . . ?
Mn3 O4 C13 O3 42.7(11) 3_756 . . . ?
Mn3 O4 C13 C12 -134.8(6) 3_756 . . . ?
Mn3 O3 C13 O4 40.7(13) . . . . ?
Mn3 O3 C13 C12 -141.7(6) . . . . ?
C11 C12 C13 O4 144.5(7) . . . . ?
C7 C12 C13 O4 -33.3(10) . . . . ?
C11 C12 C13 O3 -33.3(10) . . . . ?
C7 C12 C13 O3 148.9(7) . . . . ?
Mn3 O5 C14 O6 -14.0(9) 1_455 . . . ?
Mn3 O5 C14 C10 161.8(7) 1_455 . . . ?
Mn3 O6 C14 O5 15.6(10) 1_455 . . . ?
Mn3 O6 C14 C10 -160.3(6) 1_455 . . . ?
C11 C10 C14 O5 -167.4(9) . . . . ?
C9 C10 C14 O5 8.9(12) . . . . ?
C11 C10 C14 O6 8.7(11) . . . . ?
C9 C10 C14 O6 -175.1(7) . . . . ?
Mn2 O7 C15 O8 6.2(7) . . . . ?
Mn2 O7 C15 C16 -174.5(4) . . . . ?
Mn1 O8 C15 O7 100.2(7) . . . . ?
Mn1 O8 C15 C16 -79.0(8) . . . . ?
O7 C15 C16 C22 129.4(6) . . . . ?
O8 C15 C16 C22 -51.3(8) . . . . ?
O7 C15 C16 C17 -53.4(8) . . . . ?
O8 C15 C16 C17 125.9(6) . . . . ?
C22 C16 C17 C18 1.5(9) . . . . ?
C15 C16 C17 C18 -175.7(5) . . . . ?
C16 C17 C18 C20 -2.1(9) . . . . ?
C16 C17 C18 C19 176.5(5) . . . . ?
Mn2 O9 C19 O10 3.4(6) 4_566 . . . ?
Mn2 O9 C19 C18 -176.4(5) 4_566 . . . ?
Mn2 O10 C19 O9 -3.2(6) 4_566 . . . ?
Mn2 O10 C19 C18 176.6(5) 4_566 . . . ?
C17 C18 C19 O9 177.8(6) . . . . ?
C20 C18 C19 O9 -3.6(9) . . . . ?
C17 C18 C19 O10 -2.1(9) . . . . ?
C20 C18 C19 O10 176.5(6) . . . . ?
C17 C18 C19 Mn2 121(8) . . . 4_566 ?
C20 C18 C19 Mn2 -61(8) . . . 4_566 ?
C17 C18 C20 C21 1.3(10) . . . . ?
C19 C18 C20 C21 -177.3(6) . . . . ?
C18 C20 C21 C22 0.2(11) . . . . ?
C20 C21 C22 C16 -0.8(10) . . . . ?
C20 C21 C22 C23 -178.9(6) . . . . ?
C17 C16 C22 C21 -0.1(9) . . . . ?
C15 C16 C22 C21 177.0(6) . . . . ?
C17 C16 C22 C23 178.0(6) . . . . ?
C15 C16 C22 C23 -5.0(9) . . . . ?
C24 N2 C23 C28 0.0(11) . . . . ?
C24 N2 C23 C22 177.8(7) . . . . ?
C21 C22 C23 N2 -54.1(9) . . . . ?
C16 C22 C23 N2 127.9(7) . . . . ?
C21 C22 C23 C28 123.7(7) . . . . ?
C16 C22 C23 C28 -54.3(9) . . . . ?
C23 N2 C24 C25 0.1(13) . . . . ?
N2 C24 C25 C27 -0.5(12) . . . . ?
N2 C24 C25 C26 178.0(7) . . . . ?
Mn1 O12 C26 O11 -1.3(9) 4_665 . . . ?
Mn1 O12 C26 C25 179.7(4) 4_665 . . . ?
Mn2 O11 C26 O12 137.2(7) 4_565 . . . ?
Mn2 O11 C26 C25 -43.8(12) 4_565 . . . ?
C27 C25 C26 O12 -0.9(9) . . . . ?
C24 C25 C26 O12 -179.3(7) . . . . ?
C27 C25 C26 O11 180.0(6) . . . . ?
C24 C25 C26 O11 1.6(10) . . . . ?
C24 C25 C27 C28 0.9(10) . . . . ?
C26 C25 C27 C28 -177.6(6) . . . . ?
N2 C23 C28 C27 0.4(11) . . . . ?
C22 C23 C28 C27 -177.3(6) . . . . ?
C25 C27 C28 C23 -0.8(10) . . . . ?
C33 N3 C29 C30 -0.1(10) . . . . ?
Mn1 N3 C29 C30 176.8(5) . . . . ?
N3 C29 C30 C31 -2.1(11) . . . . ?
C29 C30 C31 C32 1.7(11) . . . . ?
C30 C31 C32 C33 0.6(10) . . . . ?
C30 C31 C32 C34 -179.7(8) . . . . ?
C29 N3 C33 C32 2.5(9) . . . . ?
Mn1 N3 C33 C32 -174.5(5) . . . . ?
C29 N3 C33 C37 -176.9(6) . . . . ?
Mn1 N3 C33 C37 6.0(7) . . . . ?
C31 C32 C33 N3 -2.8(10) . . . . ?
C34 C32 C33 N3 177.4(7) . . . . ?
C31 C32 C33 C37 176.6(6) . . . . ?
C34 C32 C33 C37 -3.2(10) . . . . ?
C31 C32 C34 C35 -178.6(9) . . . . ?
C33 C32 C34 C35 1.1(14) . . . . ?
C32 C34 C35 C36 1.3(16) . . . . ?
C34 C35 C36 C37 -1.6(14) . . . . ?
C34 C35 C36 C38 177.0(10) . . . . ?
C40 N4 C37 C36 -0.2(9) . . . . ?
Mn1 N4 C37 C36 170.1(5) . . . . ?
C40 N4 C37 C33 177.3(6) . . . . ?
Mn1 N4 C37 C33 -12.4(7) . . . . ?
C38 C36 C37 N4 -1.7(11) . . . . ?
C35 C36 C37 N4 176.9(7) . . . . ?
C38 C36 C37 C33 -179.2(7) . . . . ?
C35 C36 C37 C33 -0.5(11) . . . . ?
N3 C33 C37 N4 4.7(9) . . . . ?
C32 C33 C37 N4 -174.7(6) . . . . ?
N3 C33 C37 C36 -177.7(6) . . . . ?
C32 C33 C37 C36 2.9(10) . . . . ?
C37 C36 C38 C39 2.2(13) . . . . ?
C35 C36 C38 C39 -176.4(8) . . . . ?
C36 C38 C39 C40 -0.8(13) . . . . ?
C37 N4 C40 C39 1.7(10) . . . . ?
Mn1 N4 C40 C39 -166.9(6) . . . . ?
C38 C39 C40 N4 -1.2(12) . . . . ?
C45 N5 C41 C42 -1.4(14) . . . . ?
Mn3 N5 C41 C42 -177.7(8) . . . . ?
N5 C41 C42 C43 0.9(17) . . . . ?
C41 C42 C43 C44 -0.4(17) . . . . ?
C42 C43 C44 C45 0.3(15) . . . . ?
C42 C43 C44 C46 -177.7(10) . . . . ?
C41 N5 C45 C44 1.3(12) . . . . ?
Mn3 N5 C45 C44 178.0(6) . . . . ?
C41 N5 C45 C49 -179.3(8) . . . . ?
Mn3 N5 C45 C49 -2.6(9) . . . . ?
C43 C44 C45 N5 -0.8(13) . . . . ?
C46 C44 C45 N5 177.3(8) . . . . ?
C43 C44 C45 C49 179.8(8) . . . . ?
C46 C44 C45 C49 -2.0(12) . . . . ?
C43 C44 C46 C47 179.2(10) . . . . ?
C45 C44 C46 C47 1.2(15) . . . . ?
C44 C46 C47 C48 -1.1(17) . . . . ?
C46 C47 C48 C50 -179.8(10) . . . . ?
C46 C47 C48 C49 1.7(15) . . . . ?
C52 N6 C49 C48 -1.5(11) . . . . ?
Mn3 N6 C49 C48 178.7(6) . . . . ?
C52 N6 C49 C45 -179.3(7) . . . . ?
Mn3 N6 C49 C45 0.9(8) . . . . ?
C50 C48 C49 N6 1.2(12) . . . . ?
C47 C48 C49 N6 179.8(8) . . . . ?
C50 C48 C49 C45 178.9(7) . . . . ?
C47 C48 C49 C45 -2.5(11) . . . . ?
N5 C45 C49 N6 1.2(10) . . . . ?
C44 C45 C49 N6 -179.4(7) . . . . ?
N5 C45 C49 C48 -176.7(7) . . . . ?
C44 C45 C49 C48 2.8(11) . . . . ?
C49 C48 C50 C51 -0.7(13) . . . . ?
C47 C48 C50 C51 -179.1(9) . . . . ?
C48 C50 C51 C52 0.5(14) . . . . ?
C49 N6 C52 C51 1.3(12) . . . . ?
Mn3 N6 C52 C51 -178.9(6) . . . . ?
C50 C51 C52 N6 -0.8(14) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O14 H4W N2 0.86 1.77 2.628(13) 176.6 4_566
O13 H2W O14 0.90 2.10 2.743(13) 127.9 4_665
O13 H1W O10 0.90 1.81 2.708(7) 173.3 4_565

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.764
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.099
