# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1576790'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C62 H47 Cd2 N9 O10'
_chemical_formula_sum            'C62 H47 Cd2 N9 O10'
_chemical_formula_weight         1302.89

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   22.0150(10)
_cell_length_b                   12.2707(6)
_cell_length_c                   21.9979(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.6130(10)
_cell_angle_gamma                90.00
_cell_volume                     5358.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    6646
_cell_measurement_theta_min      1.99
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2632
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19336
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6646
_reflns_number_gt                5826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0366P)²+10.0018P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6646
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0712
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.003
_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
C1 C 0.32124(10) 0.29691(17) 0.84066(10) 0.0194(4) Uani 1 1 d . . .
H1 H 0.3202 0.3615 0.8181 0.023 Uiso 1 1 calc R . .
C2 C 0.29812(11) 0.13541(18) 0.86359(11) 0.0244(4) Uani 1 1 d . . .
H2 H 0.2776 0.0677 0.8591 0.029 Uiso 1 1 calc R . .
C3 C 0.35083(11) 0.17223(18) 0.91987(11) 0.0240(4) Uani 1 1 d . . .
H3 H 0.3727 0.1352 0.9605 0.029 Uiso 1 1 calc R . .
C4 C 0.41795(10) 0.34634(17) 0.94787(10) 0.0179(4) Uani 1 1 d . . .
C5 C 0.42211(10) 0.45053(17) 0.92768(10) 0.0208(4) Uani 1 1 d . . .
H5 H 0.3895 0.4760 0.8867 0.025 Uiso 1 1 calc R . .
C6 C 0.47559(10) 0.51963(17) 0.96870(10) 0.0189(4) Uani 1 1 d . . .
C7 C 0.48239(12) 0.62675(19) 0.94883(11) 0.0289(5) Uani 1 1 d . . .
H7 H 0.4509 0.6530 0.9076 0.035 Uiso 1 1 calc R . .
C8 C 0.46564(12) 0.30755(19) 1.01088(11) 0.0270(5) Uani 1 1 d . . .
H8 H 0.4617 0.2375 1.0249 0.032 Uiso 1 1 calc R . .
C9 C 0.19357(12) 0.19442(19) 0.57201(11) 0.0259(5) Uani 1 1 d . . .
H9 H 0.1724 0.2610 0.5564 0.031 Uiso 1 1 calc R . .
C10 C 0.20519(12) 0.11832(19) 0.53407(11) 0.0278(5) Uani 1 1 d . . .
H10 H 0.1936 0.1226 0.4882 0.033 Uiso 1 1 calc R . .
C11 C 0.24432(10) 0.06043(17) 0.63891(10) 0.0190(4) Uani 1 1 d . . .
H11 H 0.2645 0.0169 0.6771 0.023 Uiso 1 1 calc R . .
C12 C 0.25188(11) -0.07209(18) 0.55722(10) 0.0215(4) Uani 1 1 d . . .
C13 C 0.20957(11) -0.11456(18) 0.49568(10) 0.0215(4) Uani 1 1 d . . .
H13 H 0.1728 -0.0743 0.4663 0.026 Uiso 1 1 calc R . .
C14 C 0.22194(11) -0.21945(18) 0.47707(10) 0.0213(4) Uani 1 1 d . . .
C15 C 0.17940(12) -0.26692(19) 0.41392(11) 0.0258(5) Uani 1 1 d . . .
H15 H 0.1425 -0.2280 0.3837 0.031 Uiso 1 1 calc R . .
C16 C 0.30813(11) -0.13123(19) 0.60306(11) 0.0260(5) Uani 1 1 d . . .
H16 H 0.3364 -0.1010 0.6445 0.031 Uiso 1 1 calc R . .
C17 C 0.11648(10) 0.40657(17) 0.67717(10) 0.0190(4) Uani 1 1 d . . .
C18 C 0.06799(10) 0.49937(16) 0.65394(10) 0.0187(4) Uani 1 1 d . . .
C19 C 0.07232(11) 0.58606(18) 0.69615(11) 0.0244(4) Uani 1 1 d . . .
H19 H 0.1063 0.5867 0.7399 0.029 Uiso 1 1 calc R . .
C20 C 0.02654(12) 0.6722(2) 0.67399(11) 0.0279(5) Uani 1 1 d . . .
H20 H 0.0297 0.7299 0.7026 0.033 Uiso 1 1 calc R . .
C21 C -0.02387(11) 0.67023(19) 0.60840(11) 0.0254(5) Uani 1 1 d . . .
C22 C -0.02890(12) 0.5846(2) 0.56529(11) 0.0274(5) Uani 1 1 d . . .
H22 H -0.0627 0.5842 0.5214 0.033 Uiso 1 1 calc R . .
C23 C 0.01680(11) 0.49998(19) 0.58832(11) 0.0241(4) Uani 1 1 d . . .
H23 H 0.0134 0.4423 0.5596 0.029 Uiso 1 1 calc R . .
C24 C -0.08249(12) 0.8217(2) 0.62479(11) 0.0284(5) Uani 1 1 d . . .
C25 C -0.05339(12) 0.9237(2) 0.63754(13) 0.0332(5) Uani 1 1 d . . .
H25 H -0.0228 0.9433 0.6206 0.040 Uiso 1 1 calc R . .
C26 C -0.07029(12) 0.9970(2) 0.67596(12) 0.0278(5) Uani 1 1 d . . .
H26 H -0.0511 1.0661 0.6847 0.033 Uiso 1 1 calc R . .
C27 C -0.11565(10) 0.96708(17) 0.70116(10) 0.0201(4) Uani 1 1 d . . .
C28 C -0.14413(12) 0.86348(19) 0.68765(11) 0.0251(4) Uani 1 1 d . . .
H28 H -0.1746 0.8433 0.7045 0.030 Uiso 1 1 calc R . .
C29 C -0.12755(13) 0.78995(19) 0.64925(12) 0.0291(5) Uani 1 1 d . . .
H29 H -0.1465 0.7207 0.6403 0.035 Uiso 1 1 calc R . .
C30 C -0.13601(10) 1.04739(18) 0.74066(10) 0.0210(4) Uani 1 1 d . . .
C31 C 0.0076(2) 0.2670(4) 0.8123(3) 0.0873(14) Uani 1 1 d . . .
H31A H 0.0120 0.3159 0.8480 0.131 Uiso 1 1 calc R . .
H31B H 0.0470 0.2219 0.8267 0.131 Uiso 1 1 calc R . .
H31C H -0.0314 0.2219 0.8010 0.131 Uiso 1 1 calc R . .
N1 N 0.27975(9) 0.21439(14) 0.81409(9) 0.0197(3) Uani 1 1 d . . .
N2 N 0.36553(8) 0.27519(14) 0.90503(9) 0.0177(3) Uani 1 1 d . . .
N3 N 0.21813(9) 0.15764(15) 0.63791(9) 0.0206(4) Uani 1 1 d . . .
N4 N 0.23779(9) 0.03263(15) 0.57666(8) 0.0212(4) Uani 1 1 d . . .
N5 N 0.0000 0.3330(6) 0.7500 0.128(3) Uani 1 2 d S . .
H5A H 0.0000 0.4031 0.7500 0.153 Uiso 1 2 calc SR . .
O1 O 0.16062(8) 0.40266(12) 0.73726(7) 0.0235(3) Uani 1 1 d . . .
O2 O 0.11091(9) 0.33220(13) 0.63518(8) 0.0290(4) Uani 1 1 d . . .
O3 O -0.11283(8) 1.14335(13) 0.74774(9) 0.0290(4) Uani 1 1 d . . .
O4 O -0.17676(8) 1.01814(13) 0.76306(8) 0.0256(3) Uani 1 1 d . . .
O5 O -0.07055(10) 0.75239(17) 0.58089(8) 0.0395(5) Uani 1 1 d . . .
Cd1 Cd 0.186564(7) 0.219628(11) 0.716673(7) 0.01691(5) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.319(3) . ?
C1 N2 1.354(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.357(3) . ?
C2 N1 1.381(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(3) . ?
C4 C8 1.411(3) . ?
C4 N2 1.429(3) . ?
C5 C6 1.415(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(3) . ?
C6 C6 1.416(4) 5_667 ?
C7 C8 1.367(3) 5_667 ?
C7 H7 0.9300 . ?
C8 C7 1.367(3) 5_667 ?
C8 H8 0.9300 . ?
C9 C10 1.348(3) . ?
C9 N3 1.386(3) . ?
C9 H9 0.9300 . ?
C10 N4 1.385(3) . ?
C10 H10 0.9300 . ?
C11 N3 1.321(3) . ?
C11 N4 1.357(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(3) . ?
C12 C16 1.413(3) . ?
C12 N4 1.430(3) . ?
C13 C14 1.412(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.422(3) . ?
C14 C14 1.424(4) 7_546 ?
C15 C16 1.366(3) 7_546 ?
C15 H15 0.9300 . ?
C16 C15 1.366(3) 7_546 ?
C16 H16 0.9300 . ?
C17 O1 1.258(2) . ?
C17 O2 1.266(3) . ?
C17 C18 1.492(3) . ?
C17 Cd1 2.690(2) . ?
C18 C19 1.388(3) . ?
C18 C23 1.395(3) . ?
C19 C20 1.395(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(3) . ?
C20 H20 0.9300 . ?
C21 O5 1.379(3) . ?
C21 C22 1.387(3) . ?
C22 C23 1.381(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.374(4) . ?
C24 C25 1.379(4) . ?
C24 O5 1.394(3) . ?
C25 C26 1.390(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(3) . ?
C27 C30 1.504(3) . ?
C28 C29 1.388(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O4 1.249(3) . ?
C30 O3 1.266(3) . ?
C30 Cd1 2.737(2) 2_566 ?
C31 N5 1.538(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
N1 Cd1 2.2370(17) . ?
N3 Cd1 2.2594(18) . ?
N5 C31 1.538(6) 2_556 ?
N5 H5A 0.8600 . ?
O1 Cd1 2.4082(15) . ?
O2 Cd1 2.3052(16) . ?
O3 Cd1 2.2854(16) 2_566 ?
O4 Cd1 2.5380(16) 2_566 ?
Cd1 O3 2.2854(16) 2_546 ?
Cd1 O4 2.5380(16) 2_546 ?
Cd1 C30 2.737(2) 2_546 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 N2 111.11(18) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C3 C2 N1 109.21(19) . . ?
C3 C2 H2 125.4 . . ?
N1 C2 H2 125.4 . . ?
C2 C3 N2 106.56(18) . . ?
C2 C3 H3 126.7 . . ?
N2 C3 H3 126.7 . . ?
C5 C4 C8 120.52(19) . . ?
C5 C4 N2 120.30(18) . . ?
C8 C4 N2 119.17(19) . . ?
C4 C5 C6 120.44(18) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 122.04(18) . . ?
C7 C6 C6 118.7(2) . 5_667 ?
C5 C6 C6 119.3(2) . 5_667 ?
C8 C7 C6 121.3(2) 5_667 . ?
C8 C7 H7 119.4 5_667 . ?
C6 C7 H7 119.4 . . ?
C7 C8 C4 119.8(2) 5_667 . ?
C7 C8 H8 120.1 5_667 . ?
C4 C8 H8 120.1 . . ?
C10 C9 N3 109.23(19) . . ?
C10 C9 H9 125.4 . . ?
N3 C9 H9 125.4 . . ?
C9 C10 N4 106.78(19) . . ?
C9 C10 H10 126.6 . . ?
N4 C10 H10 126.6 . . ?
N3 C11 N4 110.80(18) . . ?
N3 C11 H11 124.6 . . ?
N4 C11 H11 124.6 . . ?
C13 C12 C16 121.4(2) . . ?
C13 C12 N4 119.61(19) . . ?
C16 C12 N4 118.97(19) . . ?
C12 C13 C14 119.91(19) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C15 121.90(19) . . ?
C13 C14 C14 119.4(2) . 7_546 ?
C15 C14 C14 118.7(2) . 7_546 ?
C16 C15 C14 121.1(2) 7_546 . ?
C16 C15 H15 119.4 7_546 . ?
C14 C15 H15 119.4 . . ?
C15 C16 C12 119.5(2) 7_546 . ?
C15 C16 H16 120.2 7_546 . ?
C12 C16 H16 120.2 . . ?
O1 C17 O2 121.75(19) . . ?
O1 C17 C18 120.14(18) . . ?
O2 C17 C18 118.09(18) . . ?
O1 C17 Cd1 63.49(11) . . ?
O2 C17 Cd1 58.82(11) . . ?
C18 C17 Cd1 170.72(14) . . ?
C19 C18 C23 118.63(19) . . ?
C19 C18 C17 121.59(18) . . ?
C23 C18 C17 119.78(18) . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 118.8(2) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
O5 C21 C22 115.4(2) . . ?
O5 C21 C20 123.5(2) . . ?
C22 C21 C20 121.0(2) . . ?
C23 C22 C21 119.2(2) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
C29 C24 C25 121.9(2) . . ?
C29 C24 O5 118.9(2) . . ?
C25 C24 O5 119.0(2) . . ?
C24 C25 C26 119.2(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 119.5(2) . . ?
C26 C27 C30 120.3(2) . . ?
C28 C27 C30 120.18(19) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C24 C29 C28 118.6(2) . . ?
C24 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
O4 C30 O3 122.6(2) . . ?
O4 C30 C27 118.9(2) . . ?
O3 C30 C27 118.4(2) . . ?
O4 C30 Cd1 67.57(12) . 2_566 ?
O3 C30 Cd1 56.05(11) . 2_566 ?
C27 C30 Cd1 166.11(14) . 2_566 ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C2 106.18(18) . . ?
C1 N1 Cd1 125.11(14) . . ?
C2 N1 Cd1 127.60(14) . . ?
C1 N2 C3 106.95(17) . . ?
C1 N2 C4 125.50(17) . . ?
C3 N2 C4 127.54(17) . . ?
C11 N3 C9 106.36(18) . . ?
C11 N3 Cd1 124.61(14) . . ?
C9 N3 Cd1 125.62(14) . . ?
C11 N4 C10 106.84(18) . . ?
C11 N4 C12 125.84(17) . . ?
C10 N4 C12 126.58(18) . . ?
C31 N5 C31 116.4(6) 2_556 . ?
C31 N5 H5A 121.8 2_556 . ?
C31 N5 H5A 121.8 . . ?
C17 O1 Cd1 88.63(12) . . ?
C17 O2 Cd1 93.15(12) . . ?
C30 O3 Cd1 96.59(13) . 2_566 ?
C30 O4 Cd1 85.38(13) . 2_566 ?
C21 O5 C24 118.03(17) . . ?
N1 Cd1 N3 105.44(6) . . ?
N1 Cd1 O3 98.81(6) . 2_546 ?
N3 Cd1 O3 128.63(7) . 2_546 ?
N1 Cd1 O2 144.81(6) . . ?
N3 Cd1 O2 87.92(6) . . ?
O3 Cd1 O2 97.49(6) 2_546 . ?
N1 Cd1 O1 92.32(6) . . ?
N3 Cd1 O1 129.41(6) . . ?
O3 Cd1 O1 93.22(6) 2_546 . ?
O2 Cd1 O1 55.74(5) . . ?
N1 Cd1 O4 85.19(6) . 2_546 ?
N3 Cd1 O4 83.36(6) . 2_546 ?
O3 Cd1 O4 54.12(6) 2_546 2_546 ?
O2 Cd1 O4 129.24(6) . 2_546 ?
O1 Cd1 O4 146.14(5) . 2_546 ?
N1 Cd1 C17 119.62(6) . . ?
N3 Cd1 C17 111.28(6) . . ?
O3 Cd1 C17 93.83(6) 2_546 . ?
O2 Cd1 C17 28.03(6) . . ?
O1 Cd1 C17 27.88(5) . . ?
O4 Cd1 C17 143.79(6) 2_546 . ?
N1 Cd1 C30 89.41(6) . 2_546 ?
N3 Cd1 C30 107.97(7) . 2_546 ?
O3 Cd1 C30 27.35(6) 2_546 2_546 ?
O2 Cd1 C30 117.73(6) . 2_546 ?
O1 Cd1 C30 119.41(6) . 2_546 ?
O4 Cd1 C30 27.05(6) 2_546 2_546 ?
C17 Cd1 C30 120.52(6) . 2_546 ?

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
N1 C2 C3 N2 -0.2(3) . . . . ?
C8 C4 C5 C6 2.1(3) . . . . ?
N2 C4 C5 C6 -177.28(19) . . . . ?
C4 C5 C6 C7 178.5(2) . . . . ?
C4 C5 C6 C6 -0.7(4) . . . 5_667 ?
C5 C6 C7 C8 179.9(2) . . . 5_667 ?
C6 C6 C7 C8 -0.8(4) 5_667 . . 5_667 ?
C5 C4 C8 C7 -2.1(4) . . . 5_667 ?
N2 C4 C8 C7 177.4(2) . . . 5_667 ?
N3 C9 C10 N4 -0.3(3) . . . . ?
C16 C12 C13 C14 -0.1(3) . . . . ?
N4 C12 C13 C14 -177.9(2) . . . . ?
C12 C13 C14 C15 179.8(2) . . . . ?
C12 C13 C14 C14 0.6(4) . . . 7_546 ?
C13 C14 C15 C16 -179.6(2) . . . 7_546 ?
C14 C14 C15 C16 -0.4(4) 7_546 . . 7_546 ?
C13 C12 C16 C15 -0.4(4) . . . 7_546 ?
N4 C12 C16 C15 177.5(2) . . . 7_546 ?
O1 C17 C18 C19 3.6(3) . . . . ?
O2 C17 C18 C19 -177.6(2) . . . . ?
Cd1 C17 C18 C19 114.3(9) . . . . ?
O1 C17 C18 C23 -176.4(2) . . . . ?
O2 C17 C18 C23 2.4(3) . . . . ?
Cd1 C17 C18 C23 -65.7(10) . . . . ?
C23 C18 C19 C20 0.2(3) . . . . ?
C17 C18 C19 C20 -179.7(2) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C19 C20 C21 O5 -178.3(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
O5 C21 C22 C23 178.6(2) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 C18 -0.3(4) . . . . ?
C19 C18 C23 C22 0.0(3) . . . . ?
C17 C18 C23 C22 180.0(2) . . . . ?
C29 C24 C25 C26 -0.3(4) . . . . ?
O5 C24 C25 C26 173.8(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 C26 C27 C30 -177.8(2) . . . . ?
C26 C27 C28 C29 0.0(3) . . . . ?
C30 C27 C28 C29 177.7(2) . . . . ?
C25 C24 C29 C28 0.2(4) . . . . ?
O5 C24 C29 C28 -173.9(2) . . . . ?
C27 C28 C29 C24 -0.1(3) . . . . ?
C26 C27 C30 O4 -179.7(2) . . . . ?
C28 C27 C30 O4 2.6(3) . . . . ?
C26 C27 C30 O3 2.8(3) . . . . ?
C28 C27 C30 O3 -174.9(2) . . . . ?
C26 C27 C30 Cd1 65.5(7) . . . 2_566 ?
C28 C27 C30 Cd1 -112.2(6) . . . 2_566 ?
N2 C1 N1 C2 -0.1(2) . . . . ?
N2 C1 N1 Cd1 168.57(13) . . . . ?
C3 C2 N1 C1 0.2(3) . . . . ?
C3 C2 N1 Cd1 -168.08(15) . . . . ?
N1 C1 N2 C3 -0.1(2) . . . . ?
N1 C1 N2 C4 178.87(18) . . . . ?
C2 C3 N2 C1 0.2(2) . . . . ?
C2 C3 N2 C4 -178.7(2) . . . . ?
C5 C4 N2 C1 7.3(3) . . . . ?
C8 C4 N2 C1 -172.1(2) . . . . ?
C5 C4 N2 C3 -174.0(2) . . . . ?
C8 C4 N2 C3 6.6(3) . . . . ?
N4 C11 N3 C9 0.0(2) . . . . ?
N4 C11 N3 Cd1 160.04(14) . . . . ?
C10 C9 N3 C11 0.2(3) . . . . ?
C10 C9 N3 Cd1 -159.61(17) . . . . ?
N3 C11 N4 C10 -0.1(3) . . . . ?
N3 C11 N4 C12 -170.81(19) . . . . ?
C9 C10 N4 C11 0.3(3) . . . . ?
C9 C10 N4 C12 170.8(2) . . . . ?
C13 C12 N4 C11 139.1(2) . . . . ?
C16 C12 N4 C11 -38.8(3) . . . . ?
C13 C12 N4 C10 -29.8(3) . . . . ?
C16 C12 N4 C10 152.3(2) . . . . ?
O2 C17 O1 Cd1 -8.5(2) . . . . ?
C18 C17 O1 Cd1 170.29(17) . . . . ?
O1 C17 O2 Cd1 8.9(2) . . . . ?
C18 C17 O2 Cd1 -169.92(16) . . . . ?
O4 C30 O3 Cd1 -12.3(2) . . . 2_566 ?
C27 C30 O3 Cd1 165.10(15) . . . 2_566 ?
O3 C30 O4 Cd1 11.1(2) . . . 2_566 ?
C27 C30 O4 Cd1 -166.37(17) . . . 2_566 ?
C22 C21 O5 C24 160.2(2) . . . . ?
C20 C21 O5 C24 -21.6(4) . . . . ?
C29 C24 O5 C21 -84.2(3) . . . . ?
C25 C24 O5 C21 101.5(3) . . . . ?
C1 N1 Cd1 N3 94.47(18) . . . . ?
C2 N1 Cd1 N3 -99.32(19) . . . . ?
C1 N1 Cd1 O3 -131.24(17) . . . 2_546 ?
C2 N1 Cd1 O3 34.97(19) . . . 2_546 ?
C1 N1 Cd1 O2 -14.6(2) . . . . ?
C2 N1 Cd1 O2 151.63(16) . . . . ?
C1 N1 Cd1 O1 -37.62(18) . . . . ?
C2 N1 Cd1 O1 128.59(18) . . . . ?
C1 N1 Cd1 O4 176.22(18) . . . 2_546 ?
C2 N1 Cd1 O4 -17.57(18) . . . 2_546 ?
C1 N1 Cd1 C17 -31.7(2) . . . . ?
C2 N1 Cd1 C17 134.52(17) . . . . ?
C1 N1 Cd1 C30 -157.03(18) . . . 2_546 ?
C2 N1 Cd1 C30 9.18(19) . . . 2_546 ?
C11 N3 Cd1 N1 59.21(18) . . . . ?
C9 N3 Cd1 N1 -144.52(18) . . . . ?
C11 N3 Cd1 O3 -55.88(19) . . . 2_546 ?
C9 N3 Cd1 O3 100.38(19) . . . 2_546 ?
C11 N3 Cd1 O2 -153.81(17) . . . . ?
C9 N3 Cd1 O2 2.45(18) . . . . ?
C11 N3 Cd1 O1 165.55(15) . . . . ?
C9 N3 Cd1 O1 -38.2(2) . . . . ?
C11 N3 Cd1 O4 -23.91(17) . . . 2_546 ?
C9 N3 Cd1 O4 132.35(18) . . . 2_546 ?
C11 N3 Cd1 C17 -169.65(16) . . . . ?
C9 N3 Cd1 C17 -13.4(2) . . . . ?
C11 N3 Cd1 C30 -35.28(18) . . . 2_546 ?
C9 N3 Cd1 C30 120.98(18) . . . 2_546 ?
C17 O2 Cd1 N1 -32.99(19) . . . . ?
C17 O2 Cd1 N3 -147.25(14) . . . . ?
C17 O2 Cd1 O3 84.05(14) . . . 2_546 ?
C17 O2 Cd1 O1 -4.75(12) . . . . ?
C17 O2 Cd1 O4 133.06(12) . . . 2_546 ?
C17 O2 Cd1 C30 103.50(14) . . . 2_546 ?
C17 O1 Cd1 N1 168.94(13) . . . . ?
C17 O1 Cd1 N3 56.72(14) . . . . ?
C17 O1 Cd1 O3 -92.10(13) . . . 2_546 ?
C17 O1 Cd1 O2 4.77(12) . . . . ?
C17 O1 Cd1 O4 -106.24(14) . . . 2_546 ?
C17 O1 Cd1 C30 -100.43(13) . . . 2_546 ?
O1 C17 Cd1 N1 -12.74(14) . . . . ?
O2 C17 Cd1 N1 158.84(13) . . . . ?
C18 C17 Cd1 N1 -128.0(9) . . . . ?
O1 C17 Cd1 N3 -136.12(12) . . . . ?
O2 C17 Cd1 N3 35.47(15) . . . . ?
C18 C17 Cd1 N3 108.6(9) . . . . ?
O1 C17 Cd1 O3 89.65(12) . . . 2_546 ?
O2 C17 Cd1 O3 -98.76(14) . . . 2_546 ?
C18 C17 Cd1 O3 -25.6(9) . . . 2_546 ?
O1 C17 Cd1 O2 -171.6(2) . . . . ?
C18 C17 Cd1 O2 73.1(9) . . . . ?
O2 C17 Cd1 O1 171.6(2) . . . . ?
C18 C17 Cd1 O1 -115.3(9) . . . . ?
O1 C17 Cd1 O4 115.10(13) . . . 2_546 ?
O2 C17 Cd1 O4 -73.32(16) . . . 2_546 ?
C18 C17 Cd1 O4 -0.2(9) . . . 2_546 ?
O1 C17 Cd1 C30 96.01(13) . . . 2_546 ?
O2 C17 Cd1 C30 -92.41(14) . . . 2_546 ?
C18 C17 Cd1 C30 -19.3(9) . . . 2_546 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1576792'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C74 H68 Cd2 N12 O14'
_chemical_formula_sum            'C74 H68 Cd2 N12 O14'
_chemical_formula_weight         1574.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   P21/c

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

_cell_length_a                   11.6567(5)
_cell_length_b                   27.1818(11)
_cell_length_c                   11.3231(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.4190(10)
_cell_angle_gamma                90.00
_cell_volume                     3539.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8764
_cell_measurement_theta_min      1.92
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            25903
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.26
_reflns_number_total             8764
_reflns_number_gt                7278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0375P)²+3.9712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8764
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
C1 C 0.6740(2) 0.18954(9) 0.9692(2) 0.0189(5) Uani 1 1 d . . .
C2 C 0.7617(2) 0.21623(9) 1.0583(2) 0.0185(5) Uani 1 1 d . . .
C3 C 0.7272(2) 0.25480(9) 1.1258(2) 0.0217(5) Uani 1 1 d . . .
H3 H 0.6494 0.2639 1.1165 0.026 Uiso 1 1 calc R . .
C4 C 0.8095(2) 0.27955(9) 1.2069(2) 0.0213(5) Uani 1 1 d . . .
H4 H 0.7868 0.3056 1.2512 0.026 Uiso 1 1 calc R . .
C5 C 0.9263(2) 0.26546(9) 1.2223(2) 0.0190(5) Uani 1 1 d . . .
C6 C 0.9600(2) 0.22627(9) 1.1561(2) 0.0208(5) Uani 1 1 d . . .
H6 H 1.0373 0.2162 1.1677 0.025 Uiso 1 1 calc R . .
C7 C 0.8783(2) 0.20230(9) 1.0730(2) 0.0205(5) Uani 1 1 d . . .
H7 H 0.9013 0.1769 1.0270 0.025 Uiso 1 1 calc R . .
C8 C 1.0146(2) 0.29288(9) 1.3082(2) 0.0206(5) Uani 1 1 d . . .
C9 C 1.1050(2) 0.26356(9) 1.3870(2) 0.0191(5) Uani 1 1 d . . .
C10 C 1.0743(2) 0.21928(9) 1.4347(2) 0.0224(5) Uani 1 1 d . . .
H10 H 1.0003 0.2063 1.4107 0.027 Uiso 1 1 calc R . .
C11 C 1.1543(2) 0.19430(9) 1.5185(2) 0.0212(5) Uani 1 1 d . . .
H11 H 1.1324 0.1657 1.5540 0.025 Uiso 1 1 calc R . .
C12 C 1.2666(2) 0.21220(9) 1.5488(2) 0.0184(5) Uani 1 1 d . . .
C13 C 1.2993(2) 0.25518(9) 1.4961(2) 0.0219(5) Uani 1 1 d . . .
H13 H 1.3757 0.2663 1.5136 0.026 Uiso 1 1 calc R . .
C14 C 1.2181(2) 0.28138(9) 1.4174(2) 0.0219(5) Uani 1 1 d . . .
H14 H 1.2391 0.3108 1.3850 0.026 Uiso 1 1 calc R . .
C15 C 1.3524(2) 0.18583(9) 1.6414(2) 0.0190(5) Uani 1 1 d . . .
C16 C 0.5460(2) 0.04280(10) 0.6589(2) 0.0246(5) Uani 1 1 d . . .
H16 H 0.4709 0.0320 0.6619 0.030 Uiso 1 1 calc R . .
C17 C 0.6286(2) 0.01668(10) 0.6150(2) 0.0254(5) Uani 1 1 d . . .
H17 H 0.6212 -0.0149 0.5831 0.030 Uiso 1 1 calc R . .
C18 C 0.6985(2) 0.08858(9) 0.6783(2) 0.0235(5) Uani 1 1 d . . .
H18 H 0.7493 0.1149 0.6969 0.028 Uiso 1 1 calc R . .
C19 C 0.8357(2) 0.03491(9) 0.5920(2) 0.0183(5) Uani 1 1 d . . .
C20 C 0.8440(2) -0.00501(9) 0.5199(2) 0.0192(5) Uani 1 1 d . . .
H20 H 0.7797 -0.0251 0.4963 0.023 Uiso 1 1 calc R . .
C21 C 0.9510(2) -0.01544(9) 0.4818(2) 0.0189(5) Uani 1 1 d . . .
C22 C 0.9630(2) -0.05579(9) 0.4049(2) 0.0217(5) Uani 1 1 d . . .
H22 H 0.8994 -0.0759 0.3789 0.026 Uiso 1 1 calc R . .
C23 C 1.0670(2) -0.06538(9) 0.3687(2) 0.0218(5) Uani 1 1 d . . .
H23 H 1.0738 -0.0919 0.3184 0.026 Uiso 1 1 calc R . .
C24 C 0.4190(2) 0.04676(12) 1.0894(3) 0.0364(7) Uani 1 1 d . . .
H24 H 0.4324 0.0292 1.1608 0.044 Uiso 1 1 calc R . .
C25 C 0.4958(2) 0.07566(12) 1.0434(3) 0.0333(6) Uani 1 1 d . . .
H25 H 0.5724 0.0814 1.0791 0.040 Uiso 1 1 calc R . .
C26 C 0.3359(2) 0.07826(10) 0.9173(2) 0.0237(5) Uani 1 1 d . . .
H26 H 0.2808 0.0856 0.8505 0.028 Uiso 1 1 calc R . .
C27 C 0.2090(2) 0.02463(10) 1.0152(2) 0.0243(5) Uani 1 1 d . . .
C28 C 0.1068(2) 0.04931(9) 0.9798(2) 0.0230(5) Uani 1 1 d . . .
H28 H 0.1079 0.0820 0.9556 0.028 Uiso 1 1 calc R . .
C29 C -0.0003(2) 0.02498(9) 0.9802(2) 0.0222(5) Uani 1 1 d . . .
C30 C -0.1086(2) 0.04870(10) 0.9429(2) 0.0248(5) Uani 1 1 d . . .
H30 H -0.1098 0.0811 0.9166 0.030 Uiso 1 1 calc R . .
C31 C -0.2110(2) 0.02471(10) 0.9449(2) 0.0257(5) Uani 1 1 d . . .
H31 H -0.2815 0.0406 0.9203 0.031 Uiso 1 1 calc R . .
C32 C 0.4097(4) 0.12395(11) 1.4127(3) 0.0467(9) Uani 1 1 d . . .
H32 H 0.4785 0.1257 1.4673 0.056 Uiso 1 1 calc R . .
C33 C 0.2916(4) 0.15340(19) 1.2317(5) 0.0734(13) Uani 1 1 d . . .
H33A H 0.2980 0.1772 1.1705 0.110 Uiso 1 1 calc R . .
H33B H 0.2266 0.1615 1.2702 0.110 Uiso 1 1 calc R . .
H33C H 0.2802 0.1213 1.1963 0.110 Uiso 1 1 calc R . .
C34 C 0.4830(4) 0.18971(14) 1.3009(4) 0.0656(12) Uani 1 1 d . . .
H34A H 0.4569 0.2073 1.2279 0.098 Uiso 1 1 calc R . .
H34B H 0.5551 0.1735 1.2956 0.098 Uiso 1 1 calc R . .
H34C H 0.4941 0.2123 1.3669 0.098 Uiso 1 1 calc R . .
C35 C 0.7849(7) 0.03893(19) 1.2526(4) 0.098(2) Uani 1 1 d . . .
H35 H 0.8251 0.0139 1.2209 0.117 Uiso 1 1 calc R . .
C36 C 0.7820(5) 0.1221(2) 1.3365(5) 0.0938(19) Uani 1 1 d . . .
H36A H 0.8323 0.1501 1.3526 0.141 Uiso 1 1 calc R . .
H36B H 0.7607 0.1105 1.4100 0.141 Uiso 1 1 calc R . .
H36C H 0.7132 0.1313 1.2823 0.141 Uiso 1 1 calc R . .
C37 C 0.9617(5) 0.09040(18) 1.2710(4) 0.0789(15) Uani 1 1 d . . .
H37A H 0.9846 0.1231 1.2965 0.118 Uiso 1 1 calc R . .
H37B H 0.9708 0.0862 1.1889 0.118 Uiso 1 1 calc R . .
H37C H 1.0096 0.0670 1.3199 0.118 Uiso 1 1 calc R . .
N1 N 0.59055(18) 0.08800(8) 0.69863(19) 0.0220(4) Uani 1 1 d . . .
N2 N 0.72625(18) 0.04634(7) 0.62722(18) 0.0201(4) Uani 1 1 d . . .
N3 N 0.44307(18) 0.09520(8) 0.9360(2) 0.0248(5) Uani 1 1 d . . .
N4 N 0.31673(18) 0.04877(8) 1.0082(2) 0.0257(5) Uani 1 1 d . . .
N5 N 0.3970(3) 0.15361(9) 1.3191(2) 0.0375(6) Uani 1 1 d . . .
N6 N 0.8428(4) 0.08281(12) 1.2825(3) 0.0628(10) Uani 1 1 d . . .
O1 O 0.70665(15) 0.15342(6) 0.91314(16) 0.0237(4) Uani 1 1 d . . .
O2 O 0.57003(16) 0.20443(7) 0.95233(18) 0.0302(4) Uani 1 1 d . . .
O3 O 1.31676(15) 0.15209(7) 1.70158(16) 0.0248(4) Uani 1 1 d . . .
O4 O 1.45719(15) 0.19932(7) 1.65581(17) 0.0265(4) Uani 1 1 d . . .
O5 O 1.01145(17) 0.33780(7) 1.31519(17) 0.0287(4) Uani 1 1 d . . .
O6 O 0.3350(3) 0.09398(9) 1.4318(3) 0.0646(8) Uani 1 1 d . . .
O7 O 0.6805(4) 0.03059(18) 1.2658(4) 0.128(2) Uani 1 1 d . . .
Cd1 Cd 0.513288(14) 0.144938(6) 0.807433(15) 0.01618(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.261(3) . ?
C1 O2 1.262(3) . ?
C1 C2 1.500(3) . ?
C1 Cd1 2.686(2) . ?
C2 C7 1.394(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.397(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C8 1.495(3) . ?
C6 C7 1.387(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O5 1.225(3) . ?
C8 C9 1.494(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.394(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(3) . ?
C12 C15 1.506(3) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.253(3) . ?
C15 O4 1.260(3) . ?
C15 Cd1 2.671(2) 1_656 ?
C16 C17 1.355(4) . ?
C16 N1 1.380(3) . ?
C16 H16 0.9300 . ?
C17 N2 1.383(3) . ?
C17 H17 0.9300 . ?
C18 N1 1.316(3) . ?
C18 N2 1.349(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(3) . ?
C19 C23 1.417(3) 3_756 ?
C19 N2 1.432(3) . ?
C20 C21 1.414(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.421(3) . ?
C21 C21 1.424(5) 3_756 ?
C22 C23 1.366(3) . ?
C22 H22 0.9300 . ?
C23 C19 1.417(3) 3_756 ?
C23 H23 0.9300 . ?
C24 C25 1.357(4) . ?
C24 N4 1.382(3) . ?
C24 H24 0.9300 . ?
C25 N3 1.377(3) . ?
C25 H25 0.9300 . ?
C26 N3 1.316(3) . ?
C26 N4 1.351(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.368(4) . ?
C27 C31 1.414(4) 3_557 ?
C27 N4 1.430(3) . ?
C28 C29 1.414(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.419(3) . ?
C29 C29 1.430(5) 3_557 ?
C30 C31 1.363(4) . ?
C30 H30 0.9300 . ?
C31 C27 1.414(4) 3_557 ?
C31 H31 0.9300 . ?
C32 O6 1.237(4) . ?
C32 N5 1.321(4) . ?
C32 H32 0.9300 . ?
C33 N5 1.446(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N5 1.441(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O7 1.271(8) . ?
C35 N6 1.385(7) . ?
C35 H35 0.9300 . ?
C36 N6 1.469(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N6 1.427(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N1 Cd1 2.256(2) . ?
N3 Cd1 2.238(2) . ?
O1 Cd1 2.3840(18) . ?
O2 Cd1 2.3215(19) . ?
O3 Cd1 2.4132(18) 1_656 ?
O4 Cd1 2.2787(18) 1_656 ?
Cd1 O4 2.2787(18) 1_454 ?
Cd1 O3 2.4132(18) 1_454 ?
Cd1 C15 2.671(2) 1_454 ?

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 C1 O2 122.3(2) . . ?
O1 C1 C2 119.1(2) . . ?
O2 C1 C2 118.6(2) . . ?
O1 C1 Cd1 62.57(13) . . ?
O2 C1 Cd1 59.74(13) . . ?
C2 C1 Cd1 177.90(17) . . ?
C7 C2 C3 120.1(2) . . ?
C7 C2 C1 119.5(2) . . ?
C3 C2 C1 120.4(2) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 119.8(2) . . ?
C6 C5 C8 120.3(2) . . ?
C4 C5 C8 119.9(2) . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O5 C8 C9 121.3(2) . . ?
O5 C8 C5 120.9(2) . . ?
C9 C8 C5 117.8(2) . . ?
C10 C9 C14 119.9(2) . . ?
C10 C9 C8 119.5(2) . . ?
C14 C9 C8 120.6(2) . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.1(2) . . ?
C11 C12 C15 119.9(2) . . ?
C13 C12 C15 120.0(2) . . ?
C14 C13 C12 120.0(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C9 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
O3 C15 O4 122.9(2) . . ?
O3 C15 C12 119.0(2) . . ?
O4 C15 C12 118.1(2) . . ?
O3 C15 Cd1 64.51(13) . 1_656 ?
O4 C15 Cd1 58.38(13) . 1_656 ?
C12 C15 Cd1 175.95(17) . 1_656 ?
C17 C16 N1 109.5(2) . . ?
C17 C16 H16 125.2 . . ?
N1 C16 H16 125.2 . . ?
C16 C17 N2 106.3(2) . . ?
C16 C17 H17 126.9 . . ?
N2 C17 H17 126.9 . . ?
N1 C18 N2 111.6(2) . . ?
N1 C18 H18 124.2 . . ?
N2 C18 H18 124.2 . . ?
C20 C19 C23 121.2(2) . 3_756 ?
C20 C19 N2 119.4(2) . . ?
C23 C19 N2 119.4(2) 3_756 . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 121.5(2) . . ?
C20 C21 C21 120.0(3) . 3_756 ?
C22 C21 C21 118.5(3) . 3_756 ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C19 119.9(2) . 3_756 ?
C22 C23 H23 120.0 . . ?
C19 C23 H23 120.0 3_756 . ?
C25 C24 N4 105.9(2) . . ?
C25 C24 H24 127.1 . . ?
N4 C24 H24 127.1 . . ?
C24 C25 N3 109.5(2) . . ?
C24 C25 H25 125.2 . . ?
N3 C25 H25 125.2 . . ?
N3 C26 N4 110.8(2) . . ?
N3 C26 H26 124.6 . . ?
N4 C26 H26 124.6 . . ?
C28 C27 C31 121.8(2) . 3_557 ?
C28 C27 N4 119.3(2) . . ?
C31 C27 N4 118.9(2) 3_557 . ?
C27 C28 C29 119.8(2) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 122.0(2) . . ?
C28 C29 C29 119.1(3) . 3_557 ?
C30 C29 C29 118.9(3) . 3_557 ?
C31 C30 C29 121.1(2) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C30 C31 C27 119.3(2) . 3_557 ?
C30 C31 H31 120.3 . . ?
C27 C31 H31 120.3 3_557 . ?
O6 C32 N5 123.5(4) . . ?
O6 C32 H32 118.2 . . ?
N5 C32 H32 118.2 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O7 C35 N6 124.3(6) . . ?
O7 C35 H35 117.9 . . ?
N6 C35 H35 117.9 . . ?
N6 C36 H36A 109.5 . . ?
N6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 C37 H37A 109.5 . . ?
N6 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N6 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C18 N1 C16 105.9(2) . . ?
C18 N1 Cd1 124.47(17) . . ?
C16 N1 Cd1 128.78(17) . . ?
C18 N2 C17 106.7(2) . . ?
C18 N2 C19 126.3(2) . . ?
C17 N2 C19 127.0(2) . . ?
C26 N3 C25 106.4(2) . . ?
C26 N3 Cd1 123.05(17) . . ?
C25 N3 Cd1 130.53(18) . . ?
C26 N4 C24 107.3(2) . . ?
C26 N4 C27 124.8(2) . . ?
C24 N4 C27 127.9(2) . . ?
C32 N5 C34 122.8(3) . . ?
C32 N5 C33 121.2(3) . . ?
C34 N5 C33 115.9(3) . . ?
C35 N6 C37 123.0(5) . . ?
C35 N6 C36 118.5(5) . . ?
C37 N6 C36 118.4(4) . . ?
C1 O1 Cd1 89.41(14) . . ?
C1 O2 Cd1 92.25(15) . . ?
C15 O3 Cd1 87.53(14) . 1_656 ?
C15 O4 Cd1 93.53(15) . 1_656 ?
N3 Cd1 N1 99.33(8) . . ?
N3 Cd1 O4 142.34(7) . 1_454 ?
N1 Cd1 O4 97.16(7) . 1_454 ?
N3 Cd1 O2 93.05(8) . . ?
N1 Cd1 O2 140.44(7) . . ?
O4 Cd1 O2 95.40(7) 1_454 . ?
N3 Cd1 O1 98.52(7) . . ?
N1 Cd1 O1 84.92(7) . . ?
O4 Cd1 O1 116.53(6) 1_454 . ?
O2 Cd1 O1 56.02(6) . . ?
N3 Cd1 O3 87.32(7) . 1_454 ?
N1 Cd1 O3 102.44(7) . 1_454 ?
O4 Cd1 O3 56.05(6) 1_454 1_454 ?
O2 Cd1 O3 115.62(6) . 1_454 ?
O1 Cd1 O3 169.82(6) . 1_454 ?
N3 Cd1 C15 114.84(8) . 1_454 ?
N1 Cd1 C15 101.43(7) . 1_454 ?
O4 Cd1 C15 28.09(7) 1_454 1_454 ?
O2 Cd1 C15 107.08(7) . 1_454 ?
O1 Cd1 C15 144.14(7) . 1_454 ?
O3 Cd1 C15 27.96(7) 1_454 1_454 ?
N3 Cd1 C1 96.75(8) . . ?
N1 Cd1 C1 112.71(7) . . ?
O4 Cd1 C1 107.65(7) 1_454 . ?
O2 Cd1 C1 28.01(7) . . ?
O1 Cd1 C1 28.01(6) . . ?
O3 Cd1 C1 143.32(7) 1_454 . ?
C15 Cd1 C1 128.57(7) 1_454 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 3.3(3) . . . . ?
O2 C1 C2 C7 -176.1(2) . . . . ?
Cd1 C1 C2 C7 -140(4) . . . . ?
O1 C1 C2 C3 -176.9(2) . . . . ?
O2 C1 C2 C3 3.7(3) . . . . ?
Cd1 C1 C2 C3 40(5) . . . . ?
C7 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 -1.0(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C3 C4 C5 C8 178.9(2) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C8 C5 C6 C7 -177.4(2) . . . . ?
C5 C6 C7 C2 -2.1(4) . . . . ?
C3 C2 C7 C6 1.0(4) . . . . ?
C1 C2 C7 C6 -179.2(2) . . . . ?
C6 C5 C8 O5 138.0(3) . . . . ?
C4 C5 C8 O5 -41.1(4) . . . . ?
C6 C5 C8 C9 -43.3(3) . . . . ?
C4 C5 C8 C9 137.6(2) . . . . ?
O5 C8 C9 C10 140.1(3) . . . . ?
C5 C8 C9 C10 -38.6(3) . . . . ?
O5 C8 C9 C14 -36.8(4) . . . . ?
C5 C8 C9 C14 144.5(2) . . . . ?
C14 C9 C10 C11 3.9(4) . . . . ?
C8 C9 C10 C11 -172.9(2) . . . . ?
C9 C10 C11 C12 -3.8(4) . . . . ?
C10 C11 C12 C13 0.3(4) . . . . ?
C10 C11 C12 C15 178.7(2) . . . . ?
C11 C12 C13 C14 3.1(4) . . . . ?
C15 C12 C13 C14 -175.3(2) . . . . ?
C12 C13 C14 C9 -2.9(4) . . . . ?
C10 C9 C14 C13 -0.6(4) . . . . ?
C8 C9 C14 C13 176.2(2) . . . . ?
C11 C12 C15 O3 -9.8(3) . . . . ?
C13 C12 C15 O3 168.6(2) . . . . ?
C11 C12 C15 O4 171.2(2) . . . . ?
C13 C12 C15 O4 -10.4(3) . . . . ?
C11 C12 C15 Cd1 -160(2) . . . 1_656 ?
C13 C12 C15 Cd1 18(2) . . . 1_656 ?
N1 C16 C17 N2 -0.3(3) . . . . ?
C23 C19 C20 C21 -1.4(4) 3_756 . . . ?
N2 C19 C20 C21 177.9(2) . . . . ?
C19 C20 C21 C22 -178.6(2) . . . . ?
C19 C20 C21 C21 0.0(4) . . . 3_756 ?
C20 C21 C22 C23 180.0(2) . . . . ?
C21 C21 C22 C23 1.4(4) 3_756 . . . ?
C21 C22 C23 C19 0.0(4) . . . 3_756 ?
N4 C24 C25 N3 -0.1(4) . . . . ?
C31 C27 C28 C29 -1.4(4) 3_557 . . . ?
N4 C27 C28 C29 176.6(2) . . . . ?
C27 C28 C29 C30 -179.2(3) . . . . ?
C27 C28 C29 C29 1.2(4) . . . 3_557 ?
C28 C29 C30 C31 -179.4(3) . . . . ?
C29 C29 C30 C31 0.3(5) 3_557 . . . ?
C29 C30 C31 C27 0.0(4) . . . 3_557 ?
N2 C18 N1 C16 0.2(3) . . . . ?
N2 C18 N1 Cd1 170.22(16) . . . . ?
C17 C16 N1 C18 0.0(3) . . . . ?
C17 C16 N1 Cd1 -169.36(19) . . . . ?
N1 C18 N2 C17 -0.4(3) . . . . ?
N1 C18 N2 C19 179.2(2) . . . . ?
C16 C17 N2 C18 0.4(3) . . . . ?
C16 C17 N2 C19 -179.2(2) . . . . ?
C20 C19 N2 C18 -167.0(2) . . . . ?
C23 C19 N2 C18 12.4(4) 3_756 . . . ?
C20 C19 N2 C17 12.6(4) . . . . ?
C23 C19 N2 C17 -168.1(2) 3_756 . . . ?
N4 C26 N3 C25 0.3(3) . . . . ?
N4 C26 N3 Cd1 179.40(17) . . . . ?
C24 C25 N3 C26 -0.1(4) . . . . ?
C24 C25 N3 Cd1 -179.1(2) . . . . ?
N3 C26 N4 C24 -0.4(3) . . . . ?
N3 C26 N4 C27 179.9(2) . . . . ?
C25 C24 N4 C26 0.3(3) . . . . ?
C25 C24 N4 C27 -179.9(3) . . . . ?
C28 C27 N4 C26 -40.1(4) . . . . ?
C31 C27 N4 C26 137.9(3) 3_557 . . . ?
C28 C27 N4 C24 140.1(3) . . . . ?
C31 C27 N4 C24 -41.8(4) 3_557 . . . ?
O6 C32 N5 C34 177.4(3) . . . . ?
O6 C32 N5 C33 0.9(5) . . . . ?
O7 C35 N6 C37 177.5(4) . . . . ?
O7 C35 N6 C36 2.0(6) . . . . ?
O2 C1 O1 Cd1 0.8(2) . . . . ?
C2 C1 O1 Cd1 -178.57(19) . . . . ?
O1 C1 O2 Cd1 -0.8(3) . . . . ?
C2 C1 O2 Cd1 178.55(18) . . . . ?
O4 C15 O3 Cd1 1.2(2) . . . 1_656 ?
C12 C15 O3 Cd1 -177.78(19) . . . 1_656 ?
O3 C15 O4 Cd1 -1.3(3) . . . 1_656 ?
C12 C15 O4 Cd1 177.71(18) . . . 1_656 ?
C26 N3 Cd1 N1 -92.6(2) . . . . ?
C25 N3 Cd1 N1 86.3(3) . . . . ?
C26 N3 Cd1 O4 22.2(3) . . . 1_454 ?
C25 N3 Cd1 O4 -158.9(2) . . . 1_454 ?
C26 N3 Cd1 O2 125.1(2) . . . . ?
C25 N3 Cd1 O2 -56.0(3) . . . . ?
C26 N3 Cd1 O1 -178.8(2) . . . . ?
C25 N3 Cd1 O1 0.1(3) . . . . ?
C26 N3 Cd1 O3 9.6(2) . . . 1_454 ?
C25 N3 Cd1 O3 -171.5(3) . . . 1_454 ?
C26 N3 Cd1 C15 14.7(2) . . . 1_454 ?
C25 N3 Cd1 C15 -166.4(2) . . . 1_454 ?
C26 N3 Cd1 C1 153.0(2) . . . . ?
C25 N3 Cd1 C1 -28.1(3) . . . . ?
C18 N1 Cd1 N3 -127.2(2) . . . . ?
C16 N1 Cd1 N3 40.4(2) . . . . ?
C18 N1 Cd1 O4 86.8(2) . . . 1_454 ?
C16 N1 Cd1 O4 -105.6(2) . . . 1_454 ?
C18 N1 Cd1 O2 -20.7(3) . . . . ?
C16 N1 Cd1 O2 146.90(19) . . . . ?
C18 N1 Cd1 O1 -29.3(2) . . . . ?
C16 N1 Cd1 O1 138.3(2) . . . . ?
C18 N1 Cd1 O3 143.6(2) . . . 1_454 ?
C16 N1 Cd1 O3 -48.9(2) . . . 1_454 ?
C18 N1 Cd1 C15 115.0(2) . . . 1_454 ?
C16 N1 Cd1 C15 -77.4(2) . . . 1_454 ?
C18 N1 Cd1 C1 -25.7(2) . . . . ?
C16 N1 Cd1 C1 141.8(2) . . . . ?
C1 O2 Cd1 N3 98.64(16) . . . . ?
C1 O2 Cd1 N1 -10.0(2) . . . . ?
C1 O2 Cd1 O4 -118.09(15) . . . 1_454 ?
C1 O2 Cd1 O1 0.42(14) . . . . ?
C1 O2 Cd1 O3 -172.86(14) . . . 1_454 ?
C1 O2 Cd1 C15 -144.20(15) . . . 1_454 ?
C1 O1 Cd1 N3 -88.36(15) . . . . ?
C1 O1 Cd1 N1 172.95(15) . . . . ?
C1 O1 Cd1 O4 77.48(15) . . . 1_454 ?
C1 O1 Cd1 O2 -0.42(14) . . . . ?
C1 O1 Cd1 O3 36.2(4) . . . 1_454 ?
C1 O1 Cd1 C15 70.45(18) . . . 1_454 ?
O1 C1 Cd1 N3 95.47(15) . . . . ?
O2 C1 Cd1 N3 -83.79(16) . . . . ?
C2 C1 Cd1 N3 -121(5) . . . . ?
O1 C1 Cd1 N1 -7.62(16) . . . . ?
O2 C1 Cd1 N1 173.13(15) . . . . ?
C2 C1 Cd1 N1 136(5) . . . . ?
O1 C1 Cd1 O4 -113.57(14) . . . 1_454 ?
O2 C1 Cd1 O4 67.17(16) . . . 1_454 ?
C2 C1 Cd1 O4 30(5) . . . 1_454 ?
O1 C1 Cd1 O2 179.3(2) . . . . ?
C2 C1 Cd1 O2 -37(4) . . . . ?
O2 C1 Cd1 O1 -179.3(2) . . . . ?
C2 C1 Cd1 O1 143(5) . . . . ?
O1 C1 Cd1 O3 -169.94(12) . . . 1_454 ?
O2 C1 Cd1 O3 10.8(2) . . . 1_454 ?
C2 C1 Cd1 O3 -26(5) . . . 1_454 ?
O1 C1 Cd1 C15 -135.09(14) . . . 1_454 ?
O2 C1 Cd1 C15 45.65(18) . . . 1_454 ?
C2 C1 Cd1 C15 8(5) . . . 1_454 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.26
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.806
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.080
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 1576795'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C94 H98 N12 O20 Zn3'
_chemical_formula_sum            'C94 H98 N12 O20 Zn3'
_chemical_formula_weight         1911.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   30.643(3)
_cell_length_b                   10.5532(10)
_cell_length_c                   31.782(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.594(2)
_cell_angle_gamma                90.00
_cell_volume                     9190.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9239
_cell_measurement_theta_min      1.43
_cell_measurement_theta_max      26.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3984
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            28340
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.28
_reflns_number_total             9239
_reflns_number_gt                6230
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.015 0.261 0.130 4641.2 1503.4
_platon_squeeze_details          
;
;
_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)+(0.0584P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9239
_refine_ls_number_parameters     403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.925
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.05348(10) 0.2332(3) 0.43807(10) 0.0144(6) Uani 1 1 d . . .
C2 C -0.10686(10) 0.2594(3) 0.41172(11) 0.0165(7) Uani 1 1 d . . .
C3 C -0.13912(10) 0.1628(3) 0.38678(11) 0.0181(7) Uani 1 1 d . . .
H3 H -0.1272 0.0825 0.3856 0.022 Uiso 1 1 calc R . .
C4 C -0.18851(11) 0.1857(3) 0.36382(12) 0.0224(7) Uani 1 1 d . . .
H4 H -0.2097 0.1219 0.3461 0.027 Uiso 1 1 calc R . .
C5 C -0.20710(11) 0.3054(3) 0.36703(11) 0.0194(7) Uani 1 1 d . . .
C6 C -0.17485(11) 0.3997(3) 0.39216(11) 0.0206(7) Uani 1 1 d . . .
H6 H -0.1869 0.4787 0.3947 0.025 Uiso 1 1 calc R . .
C7 C -0.12517(11) 0.3795(3) 0.41356(11) 0.0182(7) Uani 1 1 d . . .
H7 H -0.1039 0.4455 0.4291 0.022 Uiso 1 1 calc R . .
C8 C -0.26084(11) 0.3279(3) 0.34387(12) 0.0221(7) Uani 1 1 d . . .
C9 C -0.28833(11) 0.3026(3) 0.29693(12) 0.0238(7) Uani 1 1 d . . .
H9 H -0.2736 0.2656 0.2800 0.029 Uiso 1 1 calc R . .
C10 C -0.33838(12) 0.3317(3) 0.27386(11) 0.0237(7) Uani 1 1 d . . .
C11 C -0.35973(12) 0.3813(3) 0.30103(12) 0.0283(8) Uani 1 1 d . . .
H11 H -0.3928 0.4015 0.2865 0.034 Uiso 1 1 calc R . .
C12 C -0.33325(11) 0.4014(3) 0.34893(12) 0.0261(8) Uani 1 1 d . . .
C13 C -0.28312(11) 0.3779(3) 0.36988(11) 0.0230(7) Uani 1 1 d . . .
H13 H -0.2644 0.3959 0.4016 0.028 Uiso 1 1 calc R . .
C14 C -0.36670(11) 0.3118(3) 0.22322(11) 0.0227(7) Uani 1 1 d . . .
C15 C -0.39932(11) 0.4033(3) 0.19484(12) 0.0261(8) Uani 1 1 d . . .
H15 H -0.4049 0.4754 0.2085 0.031 Uiso 1 1 calc R . .
C16 C -0.42330(11) 0.3883(3) 0.14687(12) 0.0222(7) Uani 1 1 d . . .
H16 H -0.4450 0.4503 0.1284 0.027 Uiso 1 1 calc R . .
C17 C -0.41547(10) 0.2816(3) 0.12580(11) 0.0156(6) Uani 1 1 d . . .
C18 C -0.38371(12) 0.1894(3) 0.15345(12) 0.0247(7) Uani 1 1 d . . .
H18 H -0.3786 0.1172 0.1395 0.030 Uiso 1 1 calc R . .
C19 C -0.35940(12) 0.2032(3) 0.20162(12) 0.0261(8) Uani 1 1 d . . .
H19 H -0.3381 0.1404 0.2199 0.031 Uiso 1 1 calc R . .
C20 C -0.43964(11) 0.2693(3) 0.07350(11) 0.0155(6) Uani 1 1 d . . .
C21 C -0.35722(11) 0.4464(3) 0.37790(12) 0.0249(8) Uani 1 1 d . . .
C22 C -0.33584(12) 0.5398(3) 0.41183(12) 0.0270(8) Uani 1 1 d . . .
H22 H -0.3062 0.5751 0.4166 0.032 Uiso 1 1 calc R . .
C23 C -0.35822(11) 0.5802(3) 0.43843(12) 0.0244(8) Uani 1 1 d . . .
H23 H -0.3444 0.6455 0.4600 0.029 Uiso 1 1 calc R . .
C24 C -0.40136(11) 0.5245(3) 0.43342(12) 0.0191(7) Uani 1 1 d . . .
C25 C -0.42327(11) 0.4330(3) 0.39972(11) 0.0210(7) Uani 1 1 d . . .
H25 H -0.4528 0.3975 0.3954 0.025 Uiso 1 1 calc R . .
C26 C -0.40089(11) 0.3937(3) 0.37191(12) 0.0253(8) Uani 1 1 d . . .
H26 H -0.4156 0.3314 0.3492 0.030 Uiso 1 1 calc R . .
C27 C -0.42511(11) 0.5689(3) 0.46282(11) 0.0158(7) Uani 1 1 d . . .
C28 C 0.04607(11) 0.5852(3) 0.46244(11) 0.0187(7) Uani 1 1 d . . .
H28 H 0.0128 0.5958 0.4528 0.022 Uiso 1 1 calc R . .
C29 C 0.07788(11) 0.6791(3) 0.46808(12) 0.0207(7) Uani 1 1 d . . .
H29 H 0.0710 0.7653 0.4638 0.025 Uiso 1 1 calc R . .
C30 C 0.11628(10) 0.4964(3) 0.48421(11) 0.0171(7) Uani 1 1 d . . .
H30 H 0.1410 0.4363 0.4927 0.020 Uiso 1 1 calc R . .
C31 C 0.16790(10) 0.6851(3) 0.49135(11) 0.0172(6) Uani 1 1 d . . .
C32 C 0.20081(11) 0.6280(3) 0.47986(11) 0.0225(7) Uani 1 1 d . . .
H32 H 0.1941 0.5485 0.4658 0.027 Uiso 1 1 calc R . .
C33 C 0.24535(11) 0.6891(3) 0.48923(11) 0.0200(7) Uani 1 1 d . . .
C34 C 0.21925(12) 0.8661(3) 0.52190(12) 0.0254(8) Uani 1 1 d . . .
H34 H 0.2248 0.9460 0.5357 0.031 Uiso 1 1 calc R . .
C35 C 0.17632(11) 0.8032(3) 0.51256(12) 0.0228(7) Uani 1 1 d . . .
H35 H 0.1533 0.8397 0.5204 0.027 Uiso 1 1 calc R . .
N1 N 0.07042(8) 0.4708(2) 0.47312(9) 0.0138(5) Uani 1 1 d . . .
N2 N 0.12247(8) 0.6227(2) 0.48145(9) 0.0157(5) Uani 1 1 d . . .
O1 O -0.02543(7) 0.32985(18) 0.45081(7) 0.0181(5) Uani 1 1 d . . .
O2 O -0.03984(7) 0.12039(19) 0.44469(7) 0.0195(5) Uani 1 1 d . . .
O3 O -0.42902(8) 0.17300(19) 0.05621(7) 0.0227(5) Uani 1 1 d . . .
O4 O -0.46928(8) 0.35161(19) 0.04841(7) 0.0216(5) Uani 1 1 d . . .
O5 O -0.42027(8) 0.6871(2) 0.47201(9) 0.0306(6) Uani 1 1 d . . .
O6 O -0.44632(7) 0.49074(19) 0.47603(8) 0.0209(5) Uani 1 1 d . . .
Zn1 Zn 0.0000 0.0000 0.5000 0.01222(12) Uani 1 2 d S . .
Zn2 Zn 0.044207(12) 0.31145(3) 0.487648(13) 0.01334(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.248(3) . ?
C1 O1 1.278(3) . ?
C1 C2 1.493(4) . ?
C2 C3 1.394(4) . ?
C2 C7 1.398(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.408(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.377(4) . ?
C5 C8 1.492(4) . ?
C6 C7 1.378(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.371(5) . ?
C8 C13 1.390(4) . ?
C9 C10 1.406(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.398(4) . ?
C10 C14 1.462(4) . ?
C11 C12 1.384(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.396(4) . ?
C12 C21 1.489(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.392(4) . ?
C14 C19 1.404(4) . ?
C15 C16 1.373(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(4) . ?
C17 C20 1.492(4) . ?
C18 C19 1.378(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O4 1.252(3) . ?
C20 O3 1.265(3) . ?
C21 C26 1.381(4) . ?
C21 C22 1.390(5) . ?
C22 C23 1.373(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(4) . ?
C24 C27 1.494(4) . ?
C25 C26 1.402(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O6 1.234(3) . ?
C27 O5 1.275(3) . ?
C28 C29 1.344(4) . ?
C28 N1 1.379(4) . ?
C28 H28 0.9300 . ?
C29 N2 1.372(4) . ?
C29 H29 0.9300 . ?
C30 N1 1.315(3) . ?
C30 N2 1.355(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.357(4) . ?
C31 C35 1.385(4) . ?
C31 N2 1.441(3) . ?
C32 C33 1.415(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.409(4) 7_566 ?
C33 C33 1.424(6) 7_566 ?
C34 C35 1.382(4) . ?
C34 C33 1.409(4) 7_566 ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
N1 Zn2 2.005(2) . ?
O1 Zn2 1.930(2) . ?
O2 Zn1 2.067(2) . ?
O3 Zn2 1.962(2) 8_455 ?
O4 Zn1 2.100(2) 4_455 ?
O5 Zn2 1.908(2) 3_455 ?
O6 Zn1 2.1019(19) 3_455 ?
Zn1 O2 2.067(2) 5_556 ?
Zn1 O4 2.100(2) 4_445 ?
Zn1 O4 2.100(2) 8_556 ?
Zn1 O6 2.1019(19) 3_545 ?
Zn1 O6 2.1019(19) 7_456 ?
Zn2 O5 1.908(2) 3_545 ?
Zn2 O3 1.962(2) 8_556 ?

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
O2 C1 O1 125.6(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 116.2(3) . . ?
C3 C2 C7 119.4(3) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.3(3) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 121.2(3) . . ?
C4 C5 C8 120.0(3) . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 C13 119.6(3) . . ?
C9 C8 C5 120.7(3) . . ?
C13 C8 C5 119.6(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C11 C10 C9 117.5(3) . . ?
C11 C10 C14 121.5(3) . . ?
C9 C10 C14 120.9(3) . . ?
C12 C11 C10 122.1(3) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 C21 121.3(3) . . ?
C13 C12 C21 120.2(3) . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C10 120.9(3) . . ?
C19 C14 C10 120.6(3) . . ?
C16 C15 C14 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.5(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C20 120.4(3) . . ?
C16 C17 C20 120.2(3) . . ?
C19 C18 C17 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 120.3(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
O4 C20 O3 122.4(3) . . ?
O4 C20 C17 120.4(3) . . ?
O3 C20 C17 117.3(3) . . ?
C26 C21 C22 118.9(3) . . ?
C26 C21 C12 120.1(3) . . ?
C22 C21 C12 120.9(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 C27 120.2(3) . . ?
C23 C24 C27 120.0(3) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 120.7(3) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O6 C27 O5 126.9(3) . . ?
O6 C27 C24 118.8(3) . . ?
O5 C27 C24 114.3(2) . . ?
C29 C28 N1 109.4(3) . . ?
C29 C28 H28 125.3 . . ?
N1 C28 H28 125.3 . . ?
C28 C29 N2 106.5(3) . . ?
C28 C29 H29 126.7 . . ?
N2 C29 H29 126.7 . . ?
N1 C30 N2 110.4(2) . . ?
N1 C30 H30 124.8 . . ?
N2 C30 H30 124.8 . . ?
C32 C31 C35 122.1(3) . . ?
C32 C31 N2 120.0(3) . . ?
C35 C31 N2 117.9(3) . . ?
C31 C32 C33 120.2(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 122.5(3) 7_566 . ?
C34 C33 C33 118.9(3) 7_566 7_566 ?
C32 C33 C33 118.6(3) . 7_566 ?
C35 C34 C33 120.8(3) . 7_566 ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 7_566 . ?
C34 C35 C31 119.3(3) . . ?
C34 C35 H35 120.4 . . ?
C31 C35 H35 120.4 . . ?
C30 N1 C28 106.4(2) . . ?
C30 N1 Zn2 126.9(2) . . ?
C28 N1 Zn2 124.24(19) . . ?
C30 N2 C29 107.3(2) . . ?
C30 N2 C31 125.8(2) . . ?
C29 N2 C31 126.9(2) . . ?
C1 O1 Zn2 121.07(19) . . ?
C1 O2 Zn1 139.1(2) . . ?
C20 O3 Zn2 110.75(19) . 8_455 ?
C20 O4 Zn1 160.7(2) . 4_455 ?
C27 O5 Zn2 135.36(19) . 3_455 ?
C27 O6 Zn1 135.16(19) . 3_455 ?
O2 Zn1 O2 180.00(11) . 5_556 ?
O2 Zn1 O4 86.26(8) . 4_445 ?
O2 Zn1 O4 93.74(8) 5_556 4_445 ?
O2 Zn1 O4 93.74(8) . 8_556 ?
O2 Zn1 O4 86.26(8) 5_556 8_556 ?
O4 Zn1 O4 180.00(11) 4_445 8_556 ?
O2 Zn1 O6 88.88(8) . 3_545 ?
O2 Zn1 O6 91.12(8) 5_556 3_545 ?
O4 Zn1 O6 82.33(8) 4_445 3_545 ?
O4 Zn1 O6 97.67(8) 8_556 3_545 ?
O2 Zn1 O6 91.12(8) . 7_456 ?
O2 Zn1 O6 88.88(8) 5_556 7_456 ?
O4 Zn1 O6 97.67(8) 4_445 7_456 ?
O4 Zn1 O6 82.33(8) 8_556 7_456 ?
O6 Zn1 O6 180.000(1) 3_545 7_456 ?
O5 Zn2 O1 121.07(10) 3_545 . ?
O5 Zn2 O3 110.08(10) 3_545 8_556 ?
O1 Zn2 O3 117.67(9) . 8_556 ?
O5 Zn2 N1 100.55(9) 3_545 . ?
O1 Zn2 N1 102.94(9) . . ?
O3 Zn2 N1 100.03(9) 8_556 . ?

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
O2 C1 C2 C3 -13.5(4) . . . . ?
O1 C1 C2 C3 164.5(3) . . . . ?
O2 C1 C2 C7 163.6(3) . . . . ?
O1 C1 C2 C7 -18.4(4) . . . . ?
C7 C2 C3 C4 0.6(5) . . . . ?
C1 C2 C3 C4 177.7(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C3 C4 C5 C6 2.2(5) . . . . ?
C3 C4 C5 C8 -177.2(3) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C8 C5 C6 C7 -179.9(3) . . . . ?
C5 C6 C7 C2 -3.0(5) . . . . ?
C3 C2 C7 C6 2.3(4) . . . . ?
C1 C2 C7 C6 -174.9(3) . . . . ?
C6 C5 C8 C9 126.6(3) . . . . ?
C4 C5 C8 C9 -54.1(4) . . . . ?
C6 C5 C8 C13 -51.8(4) . . . . ?
C4 C5 C8 C13 127.6(3) . . . . ?
C13 C8 C9 C10 2.9(5) . . . . ?
C5 C8 C9 C10 -175.4(3) . . . . ?
C8 C9 C10 C11 -3.2(5) . . . . ?
C8 C9 C10 C14 176.1(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
C14 C10 C11 C12 -179.6(3) . . . . ?
C10 C11 C12 C13 3.8(5) . . . . ?
C10 C11 C12 C21 -175.9(3) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C5 C8 C13 C12 179.2(3) . . . . ?
C11 C12 C13 C8 -4.0(5) . . . . ?
C21 C12 C13 C8 175.7(3) . . . . ?
C11 C10 C14 C15 43.9(5) . . . . ?
C9 C10 C14 C15 -135.4(3) . . . . ?
C11 C10 C14 C19 -140.1(3) . . . . ?
C9 C10 C14 C19 40.6(5) . . . . ?
C19 C14 C15 C16 -0.8(5) . . . . ?
C10 C14 C15 C16 175.4(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C15 C16 C17 C20 -176.8(3) . . . . ?
C16 C17 C18 C19 -0.7(5) . . . . ?
C20 C17 C18 C19 176.7(3) . . . . ?
C17 C18 C19 C14 0.0(5) . . . . ?
C15 C14 C19 C18 0.7(5) . . . . ?
C10 C14 C19 C18 -175.4(3) . . . . ?
C18 C17 C20 O4 178.5(3) . . . . ?
C16 C17 C20 O4 -4.1(4) . . . . ?
C18 C17 C20 O3 -1.2(4) . . . . ?
C16 C17 C20 O3 176.2(3) . . . . ?
C11 C12 C21 C26 44.2(5) . . . . ?
C13 C12 C21 C26 -135.5(4) . . . . ?
C11 C12 C21 C22 -137.0(4) . . . . ?
C13 C12 C21 C22 43.4(5) . . . . ?
C26 C21 C22 C23 -1.0(5) . . . . ?
C12 C21 C22 C23 -179.8(3) . . . . ?
C21 C22 C23 C24 3.0(5) . . . . ?
C22 C23 C24 C25 -3.7(5) . . . . ?
C22 C23 C24 C27 179.6(3) . . . . ?
C23 C24 C25 C26 2.3(5) . . . . ?
C27 C24 C25 C26 179.0(3) . . . . ?
C22 C21 C26 C25 -0.3(5) . . . . ?
C12 C21 C26 C25 178.5(3) . . . . ?
C24 C25 C26 C21 -0.4(5) . . . . ?
C25 C24 C27 O6 38.3(4) . . . . ?
C23 C24 C27 O6 -145.1(3) . . . . ?
C25 C24 C27 O5 -142.6(3) . . . . ?
C23 C24 C27 O5 34.1(4) . . . . ?
N1 C28 C29 N2 1.3(4) . . . . ?
C35 C31 C32 C33 -0.3(5) . . . . ?
N2 C31 C32 C33 179.6(3) . . . . ?
C31 C32 C33 C34 179.9(3) . . . 7_566 ?
C31 C32 C33 C33 -0.1(6) . . . 7_566 ?
C33 C34 C35 C31 -0.9(5) 7_566 . . . ?
C32 C31 C35 C34 0.8(5) . . . . ?
N2 C31 C35 C34 -179.1(3) . . . . ?
N2 C30 N1 C28 0.5(3) . . . . ?
N2 C30 N1 Zn2 -162.1(2) . . . . ?
C29 C28 N1 C30 -1.1(4) . . . . ?
C29 C28 N1 Zn2 162.1(2) . . . . ?
N1 C30 N2 C29 0.3(3) . . . . ?
N1 C30 N2 C31 179.7(3) . . . . ?
C28 C29 N2 C30 -1.0(3) . . . . ?
C28 C29 N2 C31 179.6(3) . . . . ?
C32 C31 N2 C30 35.9(5) . . . . ?
C35 C31 N2 C30 -144.2(3) . . . . ?
C32 C31 N2 C29 -144.8(3) . . . . ?
C35 C31 N2 C29 35.1(4) . . . . ?
O2 C1 O1 Zn2 -5.0(4) . . . . ?
C2 C1 O1 Zn2 177.11(18) . . . . ?
O1 C1 O2 Zn1 58.9(4) . . . . ?
C2 C1 O2 Zn1 -123.2(3) . . . . ?
O4 C20 O3 Zn2 9.7(4) . . . 8_455 ?
C17 C20 O3 Zn2 -170.62(19) . . . 8_455 ?
O3 C20 O4 Zn1 -67.6(7) . . . 4_455 ?
C17 C20 O4 Zn1 112.7(6) . . . 4_455 ?
O6 C27 O5 Zn2 -25.8(6) . . . 3_455 ?
C24 C27 O5 Zn2 155.1(2) . . . 3_455 ?
O5 C27 O6 Zn1 21.3(5) . . . 3_455 ?
C24 C27 O6 Zn1 -159.7(2) . . . 3_455 ?
C1 O2 Zn1 O2 39.7(4) . . . 5_556 ?
C1 O2 Zn1 O4 164.7(3) . . . 4_445 ?
C1 O2 Zn1 O4 -15.3(3) . . . 8_556 ?
C1 O2 Zn1 O6 -113.0(3) . . . 3_545 ?
C1 O2 Zn1 O6 67.0(3) . . . 7_456 ?
C1 O1 Zn2 O5 45.2(2) . . . 3_545 ?
C1 O1 Zn2 O3 -95.0(2) . . . 8_556 ?
C1 O1 Zn2 N1 156.2(2) . . . . ?
C30 N1 Zn2 O5 -44.0(3) . . . 3_545 ?
C28 N1 Zn2 O5 156.3(2) . . . 3_545 ?
C30 N1 Zn2 O1 -169.6(2) . . . . ?
C28 N1 Zn2 O1 30.7(3) . . . . ?
C30 N1 Zn2 O3 68.8(3) . . . 8_556 ?
C28 N1 Zn2 O3 -90.9(2) . . . 8_556 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.28
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1576793'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C66 H42 Cd2 F12 N8 O9'
_chemical_formula_sum            'C66 H42 Cd2 F12 N8 O9'
_chemical_formula_weight         1543.88

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'
F F 0.0171 0.0103 '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                   9.9983(5)
_cell_length_b                   10.2280(5)
_cell_length_c                   14.6829(8)
_cell_angle_alpha                92.2540(10)
_cell_angle_beta                 97.6100(10)
_cell_angle_gamma                92.0170(10)
_cell_volume                     1485.90(13)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7350
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      28.30

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10967
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         28.30
_reflns_number_total             7350
_reflns_number_gt                6142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0366P)²+1.0203P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     437
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8589(3) 0.1567(2) 0.34523(16) 0.0214(5) Uani 1 1 d . . .
C2 C 0.7868(2) 0.1903(2) 0.42614(16) 0.0192(5) Uani 1 1 d . . .
C3 C 0.8070(2) 0.1181(2) 0.50493(16) 0.0195(5) Uani 1 1 d . . .
H3 H 0.8726 0.0557 0.5104 0.023 Uiso 1 1 calc R . .
C4 C 0.7291(2) 0.1394(2) 0.57531(16) 0.0189(5) Uani 1 1 d . . .
H4 H 0.7426 0.0902 0.6275 0.023 Uiso 1 1 calc R . .
C5 C 0.6310(2) 0.2334(2) 0.56884(15) 0.0176(4) Uani 1 1 d . . .
C6 C 0.6155(2) 0.3091(2) 0.49155(16) 0.0212(5) Uani 1 1 d . . .
H6 H 0.5530 0.3746 0.4873 0.025 Uiso 1 1 calc R . .
C7 C 0.6924(2) 0.2873(2) 0.42110(16) 0.0218(5) Uani 1 1 d . . .
H7 H 0.6808 0.3382 0.3697 0.026 Uiso 1 1 calc R . .
C8 C 0.5333(2) 0.2380(2) 0.64194(15) 0.0178(5) Uani 1 1 d . . .
C9 C 0.4726(3) 0.3742(2) 0.65208(17) 0.0246(5) Uani 1 1 d . . .
C10 C 0.4174(2) 0.1381(2) 0.60543(17) 0.0224(5) Uani 1 1 d . . .
C11 C 0.6031(3) 0.2058(2) 0.73782(15) 0.0209(5) Uani 1 1 d . . .
C12 C 0.7252(3) 0.2706(3) 0.77009(17) 0.0263(5) Uani 1 1 d . . .
H12 H 0.7631 0.3297 0.7333 0.032 Uiso 1 1 calc R . .
C13 C 0.7913(3) 0.2480(3) 0.85678(18) 0.0341(6) Uani 1 1 d . . .
H13 H 0.8725 0.2931 0.8781 0.041 Uiso 1 1 calc R . .
C14 C 0.7371(3) 0.1583(3) 0.91198(18) 0.0353(7) Uani 1 1 d . . .
C15 C 0.6151(3) 0.0946(3) 0.88044(18) 0.0360(7) Uani 1 1 d . . .
H15 H 0.5780 0.0349 0.9172 0.043 Uiso 1 1 calc R . .
C16 C 0.5468(3) 0.1185(3) 0.79444(17) 0.0288(6) Uani 1 1 d . . .
H16 H 0.4635 0.0763 0.7745 0.035 Uiso 1 1 calc R . .
C17 C 0.8090(4) 0.1307(4) 1.0054(2) 0.0469(9) Uani 1 1 d . . .
C18 C 0.8436(3) -0.2283(3) 0.14459(19) 0.0345(6) Uani 1 1 d . . .
H18 H 0.7997 -0.2196 0.0853 0.041 Uiso 1 1 calc R . .
C19 C 0.8552(3) -0.3419(3) 0.1880(2) 0.0357(7) Uani 1 1 d . . .
H19 H 0.8226 -0.4245 0.1648 0.043 Uiso 1 1 calc R . .
C20 C 0.9534(2) -0.1805(2) 0.27829(18) 0.0240(5) Uani 1 1 d . . .
H20 H 1.0000 -0.1342 0.3293 0.029 Uiso 1 1 calc R . .
C21 C 0.9586(3) -0.3955(2) 0.34795(18) 0.0255(5) Uani 1 1 d . . .
C22 C 1.0212(3) -0.5140(3) 0.33040(19) 0.0297(6) Uani 1 1 d . . .
H22 H 1.0376 -0.5377 0.2712 0.036 Uiso 1 1 calc R . .
C23 C 1.0571(3) -0.5929(2) 0.4014(2) 0.0292(6) Uani 1 1 d . . .
H23 H 1.0994 -0.6703 0.3902 0.035 Uiso 1 1 calc R . .
C24 C 0.9331(3) -0.3593(2) 0.43399(19) 0.0261(5) Uani 1 1 d . . .
H24 H 0.8921 -0.2807 0.4438 0.031 Uiso 1 1 calc R . .
C25 C 0.9684(3) -0.4401(2) 0.50848(18) 0.0243(5) Uani 1 1 d . . .
C26 C 1.2442(3) 0.1661(3) 0.26893(18) 0.0296(6) Uani 1 1 d . . .
H26 H 1.2357 0.1297 0.3250 0.035 Uiso 1 1 calc R . .
C27 C 1.3566(3) 0.2301(3) 0.24845(19) 0.0312(6) Uani 1 1 d . . .
H27 H 1.4380 0.2451 0.2867 0.037 Uiso 1 1 calc R . .
C28 C 1.1972(3) 0.2254(3) 0.13023(19) 0.0350(6) Uani 1 1 d . . .
H28 H 1.1516 0.2383 0.0721 0.042 Uiso 1 1 calc R . .
C29 C 1.4084(3) 0.3454(3) 0.10714(19) 0.0291(6) Uani 1 1 d . . .
C30 C 1.3505(3) 0.4374(3) 0.05107(19) 0.0296(6) Uani 1 1 d . . .
H30 H 1.2588 0.4518 0.0487 0.035 Uiso 1 1 calc R . .
C31 C 1.4297(3) 0.5107(3) -0.00331(19) 0.0283(6) Uani 1 1 d . . .
C32 C 1.5476(3) 0.3230(3) 0.1144(2) 0.0323(6) Uani 1 1 d . . .
H32 H 1.5854 0.2607 0.1534 0.039 Uiso 1 1 calc R . .
C33 C 1.6263(3) 0.3944(3) 0.0633(2) 0.0320(6) Uani 1 1 d . . .
H33 H 1.7183 0.3803 0.0681 0.038 Uiso 1 1 calc R . .
N1 N 0.9061(2) -0.1273(2) 0.20089(14) 0.0263(5) Uani 1 1 d . . .
N2 N 0.9255(2) -0.3105(2) 0.27399(15) 0.0263(5) Uani 1 1 d . . .
N3 N 1.1448(2) 0.1627(2) 0.19498(14) 0.0285(5) Uani 1 1 d . . .
N4 N 1.3258(2) 0.2684(2) 0.15952(15) 0.0291(5) Uani 1 1 d . . .
O1 O 0.80433(19) 0.19264(19) 0.26731(12) 0.0293(4) Uani 1 1 d . . .
O2 O 0.96351(18) 0.09381(17) 0.35704(11) 0.0244(4) Uani 1 1 d . . .
O3 O 0.9071(2) 0.2058(3) 1.03860(15) 0.0642(8) Uani 1 1 d . . .
O4 O 0.7667(3) 0.0381(3) 1.04771(16) 0.0658(8) Uani 1 1 d . . .
Cd1 Cd 0.92924(2) 0.08629(2) 0.177105(12) 0.02560(6) Uani 1 1 d . . .
F1 F 0.56934(16) 0.46993(14) 0.66017(11) 0.0314(3) Uani 1 1 d . . .
F2 F 0.41029(17) 0.38466(15) 0.72674(11) 0.0351(4) Uani 1 1 d . . .
F3 F 0.38165(15) 0.40152(14) 0.58052(11) 0.0304(3) Uani 1 1 d . . .
F4 F 0.31218(15) 0.14332(15) 0.65322(11) 0.0301(3) Uani 1 1 d . . .
F5 F 0.36719(15) 0.15715(15) 0.51758(10) 0.0288(3) Uani 1 1 d . . .
F6 F 0.46101(15) 0.01626(13) 0.60797(10) 0.0260(3) Uani 1 1 d . . .
OW1 O 0.9926(9) 0.4686(8) 0.0415(5) 0.107(2) Uiso 0.50 1 d P . .


_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
C1 O2 1.243(3) . ?
C1 O1 1.274(3) . ?
C1 C2 1.504(3) . ?
C1 Cd1 2.732(2) . ?
C2 C7 1.390(3) . ?
C2 C3 1.393(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.393(3) . ?
C5 C8 1.544(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C11 1.539(3) . ?
C8 C10 1.544(3) . ?
C8 C9 1.549(3) . ?
C9 F2 1.334(3) . ?
C9 F3 1.341(3) . ?
C9 F1 1.342(3) . ?
C10 F6 1.335(3) . ?
C10 F4 1.341(3) . ?
C10 F5 1.345(3) . ?
C11 C12 1.386(4) . ?
C11 C16 1.397(3) . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.378(5) . ?
C14 C17 1.504(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 O4 1.245(5) . ?
C17 O3 1.257(5) . ?
C17 Cd1 2.708(3) 1_556 ?
C18 C19 1.348(4) . ?
C18 N1 1.376(4) . ?
C18 H18 0.9300 . ?
C19 N2 1.382(4) . ?
C19 H19 0.9300 . ?
C20 N1 1.317(3) . ?
C20 N2 1.346(3) . ?
C20 H20 0.9300 . ?
C21 C24 1.362(4) . ?
C21 C22 1.413(4) . ?
C21 N2 1.430(3) . ?
C22 C23 1.362(4) . ?
C22 H22 0.9300 . ?
C23 C25 1.411(4) 2_746 ?
C23 H23 0.9300 . ?
C24 C25 1.412(4) . ?
C24 H24 0.9300 . ?
C25 C23 1.411(4) 2_746 ?
C25 C25 1.425(5) 2_746 ?
C26 C27 1.355(4) . ?
C26 N3 1.369(3) . ?
C26 H26 0.9300 . ?
C27 N4 1.377(3) . ?
C27 H27 0.9300 . ?
C28 N3 1.321(3) . ?
C28 N4 1.352(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(4) . ?
C29 C32 1.409(4) . ?
C29 N4 1.437(4) . ?
C30 C31 1.414(4) . ?
C30 H30 0.9300 . ?
C31 C33 1.417(4) 2_865 ?
C31 C31 1.422(5) 2_865 ?
C32 C33 1.369(4) . ?
C32 H32 0.9300 . ?
C33 C31 1.417(4) 2_865 ?
C33 H33 0.9300 . ?
N1 Cd1 2.235(2) . ?
N3 Cd1 2.245(2) . ?
O1 Cd1 2.2175(17) . ?
O2 Cd1 2.6164(17) . ?
O3 Cd1 2.403(3) 1_556 ?
O4 Cd1 2.355(3) 1_556 ?
Cd1 O4 2.355(3) 1_554 ?
Cd1 O3 2.403(3) 1_554 ?
Cd1 C17 2.708(3) 1_554 ?
OW1 OW1 1.423(15) 2_765 ?

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
O2 C1 O1 124.3(2) . . ?
O2 C1 C2 119.4(2) . . ?
O1 C1 C2 116.3(2) . . ?
O2 C1 Cd1 71.44(13) . . ?
O1 C1 Cd1 53.22(12) . . ?
C2 C1 Cd1 166.41(17) . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 C1 120.7(2) . . ?
C3 C2 C1 120.1(2) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.7(2) . . ?
C6 C5 C8 122.6(2) . . ?
C4 C5 C8 118.32(19) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 120.9(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C11 C8 C5 112.18(19) . . ?
C11 C8 C10 112.26(19) . . ?
C5 C8 C10 104.96(18) . . ?
C11 C8 C9 106.79(19) . . ?
C5 C8 C9 112.43(18) . . ?
C10 C8 C9 108.25(19) . . ?
F2 C9 F3 106.5(2) . . ?
F2 C9 F1 107.0(2) . . ?
F3 C9 F1 106.81(19) . . ?
F2 C9 C8 111.70(19) . . ?
F3 C9 C8 113.4(2) . . ?
F1 C9 C8 111.1(2) . . ?
F6 C10 F4 107.79(19) . . ?
F6 C10 F5 106.9(2) . . ?
F4 C10 F5 105.91(19) . . ?
F6 C10 C8 110.56(19) . . ?
F4 C10 C8 113.2(2) . . ?
F5 C10 C8 112.16(19) . . ?
C12 C11 C16 119.0(2) . . ?
C12 C11 C8 117.8(2) . . ?
C16 C11 C8 123.1(2) . . ?
C11 C12 C13 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 120.4(3) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 C17 119.7(3) . . ?
C13 C14 C17 121.1(3) . . ?
C14 C15 C16 120.8(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O4 C17 O3 122.9(3) . . ?
O4 C17 C14 119.1(3) . . ?
O3 C17 C14 118.0(3) . . ?
O4 C17 Cd1 60.33(17) . 1_556 ?
O3 C17 Cd1 62.53(17) . 1_556 ?
C14 C17 Cd1 177.4(2) . 1_556 ?
C19 C18 N1 110.0(3) . . ?
C19 C18 H18 125.0 . . ?
N1 C18 H18 125.0 . . ?
C18 C19 N2 105.9(2) . . ?
C18 C19 H19 127.0 . . ?
N2 C19 H19 127.0 . . ?
N1 C20 N2 111.2(2) . . ?
N1 C20 H20 124.4 . . ?
N2 C20 H20 124.4 . . ?
C24 C21 C22 121.4(2) . . ?
C24 C21 N2 119.6(2) . . ?
C22 C21 N2 119.0(2) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C25 121.5(2) . 2_746 ?
C22 C23 H23 119.2 . . ?
C25 C23 H23 119.2 2_746 . ?
C21 C24 C25 120.5(2) . . ?
C21 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C23 C25 C24 122.5(2) 2_746 . ?
C23 C25 C25 119.0(3) 2_746 2_746 ?
C24 C25 C25 118.5(3) . 2_746 ?
C27 C26 N3 110.1(2) . . ?
C27 C26 H26 124.9 . . ?
N3 C26 H26 124.9 . . ?
C26 C27 N4 106.0(2) . . ?
C26 C27 H27 127.0 . . ?
N4 C27 H27 127.0 . . ?
N3 C28 N4 111.2(2) . . ?
N3 C28 H28 124.4 . . ?
N4 C28 H28 124.4 . . ?
C30 C29 C32 121.7(3) . . ?
C30 C29 N4 119.5(2) . . ?
C32 C29 N4 118.8(3) . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C33 122.2(2) . 2_865 ?
C30 C31 C31 118.8(3) . 2_865 ?
C33 C31 C31 119.1(3) 2_865 2_865 ?
C33 C32 C29 119.0(3) . . ?
C33 C32 H32 120.5 . . ?
C29 C32 H32 120.5 . . ?
C32 C33 C31 121.3(3) . 2_865 ?
C32 C33 H33 119.4 . . ?
C31 C33 H33 119.4 2_865 . ?
C20 N1 C18 105.8(2) . . ?
C20 N1 Cd1 123.52(18) . . ?
C18 N1 Cd1 130.67(18) . . ?
C20 N2 C19 107.1(2) . . ?
C20 N2 C21 124.9(2) . . ?
C19 N2 C21 127.9(2) . . ?
C28 N3 C26 105.7(2) . . ?
C28 N3 Cd1 122.49(19) . . ?
C26 N3 Cd1 131.67(18) . . ?
C28 N4 C27 106.9(2) . . ?
C28 N4 C29 124.9(2) . . ?
C27 N4 C29 128.0(2) . . ?
C1 O1 Cd1 99.38(15) . . ?
C1 O2 Cd1 81.79(13) . . ?
C17 O3 Cd1 89.8(2) . 1_556 ?
C17 O4 Cd1 92.3(2) . 1_556 ?
O1 Cd1 N1 107.80(7) . . ?
O1 Cd1 N3 112.79(8) . . ?
N1 Cd1 N3 113.77(8) . . ?
O1 Cd1 O4 99.97(9) . 1_554 ?
N1 Cd1 O4 84.33(9) . 1_554 ?
N3 Cd1 O4 133.54(9) . 1_554 ?
O1 Cd1 O3 104.12(8) . 1_554 ?
N1 Cd1 O3 131.81(9) . 1_554 ?
N3 Cd1 O3 84.72(8) . 1_554 ?
O4 Cd1 O3 55.00(10) 1_554 1_554 ?
O1 Cd1 O2 54.06(6) . . ?
N1 Cd1 O2 80.22(7) . . ?
N3 Cd1 O2 83.86(7) . . ?
O4 Cd1 O2 142.56(8) 1_554 . ?
O3 Cd1 O2 147.80(9) 1_554 . ?
O1 Cd1 C17 103.47(8) . 1_554 ?
N1 Cd1 C17 108.58(10) . 1_554 ?
N3 Cd1 C17 109.86(10) . 1_554 ?
O4 Cd1 C17 27.34(11) 1_554 1_554 ?
O3 Cd1 C17 27.66(11) 1_554 1_554 ?
O2 Cd1 C17 157.46(7) . 1_554 ?
O1 Cd1 C1 27.40(7) . . ?
N1 Cd1 C1 92.70(7) . . ?
N3 Cd1 C1 100.36(7) . . ?
O4 Cd1 C1 122.09(9) 1_554 . ?
O3 Cd1 C1 128.95(9) 1_554 . ?
O2 Cd1 C1 26.77(6) . . ?
C17 Cd1 C1 130.69(8) 1_554 . ?

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
O2 C1 C2 C7 163.2(2) . . . . ?
O1 C1 C2 C7 -18.9(3) . . . . ?
Cd1 C1 C2 C7 -55.8(8) . . . . ?
O2 C1 C2 C3 -21.4(3) . . . . ?
O1 C1 C2 C3 156.6(2) . . . . ?
Cd1 C1 C2 C3 119.6(7) . . . . ?
C7 C2 C3 C4 2.9(4) . . . . ?
C1 C2 C3 C4 -172.7(2) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 -2.1(4) . . . . ?
C3 C4 C5 C8 170.8(2) . . . . ?
C4 C5 C6 C7 2.6(4) . . . . ?
C8 C5 C6 C7 -170.0(2) . . . . ?
C5 C6 C7 C2 -0.3(4) . . . . ?
C3 C2 C7 C6 -2.4(4) . . . . ?
C1 C2 C7 C6 173.1(2) . . . . ?
C6 C5 C8 C11 -151.4(2) . . . . ?
C4 C5 C8 C11 36.0(3) . . . . ?
C6 C5 C8 C10 86.5(3) . . . . ?
C4 C5 C8 C10 -86.2(2) . . . . ?
C6 C5 C8 C9 -31.0(3) . . . . ?
C4 C5 C8 C9 156.3(2) . . . . ?
C11 C8 C9 F2 -44.3(3) . . . . ?
C5 C8 C9 F2 -167.8(2) . . . . ?
C10 C8 C9 F2 76.7(2) . . . . ?
C11 C8 C9 F3 -164.67(19) . . . . ?
C5 C8 C9 F3 71.9(3) . . . . ?
C10 C8 C9 F3 -43.6(3) . . . . ?
C11 C8 C9 F1 75.0(2) . . . . ?
C5 C8 C9 F1 -48.4(3) . . . . ?
C10 C8 C9 F1 -163.89(19) . . . . ?
C11 C8 C10 F6 -53.5(2) . . . . ?
C5 C8 C10 F6 68.7(2) . . . . ?
C9 C8 C10 F6 -171.08(18) . . . . ?
C11 C8 C10 F4 67.6(2) . . . . ?
C5 C8 C10 F4 -170.30(18) . . . . ?
C9 C8 C10 F4 -50.0(2) . . . . ?
C11 C8 C10 F5 -172.63(18) . . . . ?
C5 C8 C10 F5 -50.5(2) . . . . ?
C9 C8 C10 F5 69.7(2) . . . . ?
C5 C8 C11 C12 49.0(3) . . . . ?
C10 C8 C11 C12 166.9(2) . . . . ?
C9 C8 C11 C12 -74.6(3) . . . . ?
C5 C8 C11 C16 -133.4(2) . . . . ?
C10 C8 C11 C16 -15.5(3) . . . . ?
C9 C8 C11 C16 103.0(3) . . . . ?
C16 C11 C12 C13 0.8(4) . . . . ?
C8 C11 C12 C13 178.5(2) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C12 C13 C14 C15 -1.6(4) . . . . ?
C12 C13 C14 C17 178.8(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C17 C14 C15 C16 180.0(3) . . . . ?
C14 C15 C16 C11 1.5(4) . . . . ?
C12 C11 C16 C15 -2.0(4) . . . . ?
C8 C11 C16 C15 -179.7(2) . . . . ?
C15 C14 C17 O4 9.7(4) . . . . ?
C13 C14 C17 O4 -170.7(3) . . . . ?
C15 C14 C17 O3 -168.0(3) . . . . ?
C13 C14 C17 O3 11.6(4) . . . . ?
C15 C14 C17 Cd1 -67(7) . . . 1_556 ?
C13 C14 C17 Cd1 112(6) . . . 1_556 ?
N1 C18 C19 N2 0.7(3) . . . . ?
C24 C21 C22 C23 -0.3(4) . . . . ?
N2 C21 C22 C23 177.7(2) . . . . ?
C21 C22 C23 C25 0.9(4) . . . 2_746 ?
C22 C21 C24 C25 -0.2(4) . . . . ?
N2 C21 C24 C25 -178.2(2) . . . . ?
C21 C24 C25 C23 -179.5(3) . . . 2_746 ?
C21 C24 C25 C25 0.2(4) . . . 2_746 ?
N3 C26 C27 N4 0.5(3) . . . . ?
C32 C29 C30 C31 1.7(4) . . . . ?
N4 C29 C30 C31 -177.8(2) . . . . ?
C29 C30 C31 C33 179.1(3) . . . 2_865 ?
C29 C30 C31 C31 -1.6(4) . . . 2_865 ?
C30 C29 C32 C33 -0.7(4) . . . . ?
N4 C29 C32 C33 178.7(2) . . . . ?
C29 C32 C33 C31 -0.3(4) . . . 2_865 ?
N2 C20 N1 C18 0.7(3) . . . . ?
N2 C20 N1 Cd1 -179.94(15) . . . . ?
C19 C18 N1 C20 -0.8(3) . . . . ?
C19 C18 N1 Cd1 179.82(19) . . . . ?
N1 C20 N2 C19 -0.2(3) . . . . ?
N1 C20 N2 C21 -177.5(2) . . . . ?
C18 C19 N2 C20 -0.3(3) . . . . ?
C18 C19 N2 C21 176.8(2) . . . . ?
C24 C21 N2 C20 45.6(4) . . . . ?
C22 C21 N2 C20 -132.5(3) . . . . ?
C24 C21 N2 C19 -131.1(3) . . . . ?
C22 C21 N2 C19 50.8(4) . . . . ?
N4 C28 N3 C26 0.2(3) . . . . ?
N4 C28 N3 Cd1 176.26(17) . . . . ?
C27 C26 N3 C28 -0.4(3) . . . . ?
C27 C26 N3 Cd1 -175.99(18) . . . . ?
N3 C28 N4 C27 0.1(3) . . . . ?
N3 C28 N4 C29 -176.8(2) . . . . ?
C26 C27 N4 C28 -0.3(3) . . . . ?
C26 C27 N4 C29 176.5(2) . . . . ?
C30 C29 N4 C28 35.8(4) . . . . ?
C32 C29 N4 C28 -143.6(3) . . . . ?
C30 C29 N4 C27 -140.4(3) . . . . ?
C32 C29 N4 C27 40.1(4) . . . . ?
O2 C1 O1 Cd1 8.0(3) . . . . ?
C2 C1 O1 Cd1 -169.85(17) . . . . ?
O1 C1 O2 Cd1 -6.7(2) . . . . ?
C2 C1 O2 Cd1 171.0(2) . . . . ?
O4 C17 O3 Cd1 -0.5(3) . . . 1_556 ?
C14 C17 O3 Cd1 177.1(2) . . . 1_556 ?
O3 C17 O4 Cd1 0.5(3) . . . 1_556 ?
C14 C17 O4 Cd1 -177.1(2) . . . 1_556 ?
C1 O1 Cd1 N1 59.20(17) . . . . ?
C1 O1 Cd1 N3 -67.24(17) . . . . ?
C1 O1 Cd1 O4 146.40(16) . . . 1_554 ?
C1 O1 Cd1 O3 -157.40(16) . . . 1_554 ?
C1 O1 Cd1 O2 -3.85(14) . . . . ?
C1 O1 Cd1 C17 174.11(17) . . . 1_554 ?
C20 N1 Cd1 O1 -68.3(2) . . . . ?
C18 N1 Cd1 O1 111.0(2) . . . . ?
C20 N1 Cd1 N3 57.6(2) . . . . ?
C18 N1 Cd1 N3 -123.1(2) . . . . ?
C20 N1 Cd1 O4 -166.9(2) . . . 1_554 ?
C18 N1 Cd1 O4 12.3(2) . . . 1_554 ?
C20 N1 Cd1 O3 162.62(18) . . . 1_554 ?
C18 N1 Cd1 O3 -18.1(3) . . . 1_554 ?
C20 N1 Cd1 O2 -21.17(19) . . . . ?
C18 N1 Cd1 O2 158.1(2) . . . . ?
C20 N1 Cd1 C17 -179.73(19) . . . 1_554 ?
C18 N1 Cd1 C17 -0.5(2) . . . 1_554 ?
C20 N1 Cd1 C1 -44.9(2) . . . . ?
C18 N1 Cd1 C1 134.3(2) . . . . ?
C28 N3 Cd1 O1 -111.6(2) . . . . ?
C26 N3 Cd1 O1 63.3(2) . . . . ?
C28 N3 Cd1 N1 125.2(2) . . . . ?
C26 N3 Cd1 N1 -59.8(2) . . . . ?
C28 N3 Cd1 O4 19.6(3) . . . 1_554 ?
C26 N3 Cd1 O4 -165.5(2) . . . 1_554 ?
C28 N3 Cd1 O3 -8.5(2) . . . 1_554 ?
C26 N3 Cd1 O3 166.5(2) . . . 1_554 ?
C28 N3 Cd1 O2 -158.4(2) . . . . ?
C26 N3 Cd1 O2 16.6(2) . . . . ?
C28 N3 Cd1 C17 3.2(3) . . . 1_554 ?
C26 N3 Cd1 C17 178.2(2) . . . 1_554 ?
C28 N3 Cd1 C1 -137.2(2) . . . . ?
C26 N3 Cd1 C1 37.8(2) . . . . ?
C1 O2 Cd1 O1 3.94(14) . . . . ?
C1 O2 Cd1 N1 -116.60(15) . . . . ?
C1 O2 Cd1 N3 127.94(15) . . . . ?
C1 O2 Cd1 O4 -49.56(19) . . . 1_554 ?
C1 O2 Cd1 O3 58.1(2) . . . 1_554 ?
C1 O2 Cd1 C17 -1.2(3) . . . 1_554 ?
O2 C1 Cd1 O1 -173.1(2) . . . . ?
C2 C1 Cd1 O1 42.3(6) . . . . ?
O2 C1 Cd1 N1 61.90(14) . . . . ?
O1 C1 Cd1 N1 -125.04(16) . . . . ?
C2 C1 Cd1 N1 -82.8(7) . . . . ?
O2 C1 Cd1 N3 -52.86(15) . . . . ?
O1 C1 Cd1 N3 120.20(16) . . . . ?
C2 C1 Cd1 N3 162.5(7) . . . . ?
O2 C1 Cd1 O4 146.90(14) . . . 1_554 ?
O1 C1 Cd1 O4 -40.04(19) . . . 1_554 ?
C2 C1 Cd1 O4 2.2(7) . . . 1_554 ?
O2 C1 Cd1 O3 -144.43(14) . . . 1_554 ?
O1 C1 Cd1 O3 28.6(2) . . . 1_554 ?
C2 C1 Cd1 O3 70.9(7) . . . 1_554 ?
O1 C1 Cd1 O2 173.1(2) . . . . ?
C2 C1 Cd1 O2 -144.7(8) . . . . ?
O2 C1 Cd1 C17 179.37(16) . . . 1_554 ?
O1 C1 Cd1 C17 -7.6(2) . . . 1_554 ?
C2 C1 Cd1 C17 34.7(7) . . . 1_554 ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.112
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.081
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1576794'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C96 H86 Cd3 N14 O22 P2'
_chemical_formula_sum            'C96 H86 Cd3 N14 O22 P2'
_chemical_formula_weight         2186.93

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'
P P 0.1023 0.0942 '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                   10.6823(7)
_cell_length_b                   15.8149(9)
_cell_length_c                   15.9776(10)
_cell_angle_alpha                63.8890(10)
_cell_angle_beta                 79.1640(10)
_cell_angle_gamma                72.1500(10)
_cell_volume                     2302.6(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8602
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13421
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8602
_reflns_number_gt                7281
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0799P)²+3.5394P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8602
_refine_ls_number_parameters     619
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1295
_refine_ls_wR_factor_gt          0.1230
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5498(4) -0.3761(3) 0.0822(3) 0.0223(8) Uani 1 1 d . . .
C2 C 0.4848(4) -0.2980(3) 0.1189(3) 0.0220(8) Uani 1 1 d . . .
C3 C 0.5612(4) -0.2471(3) 0.1295(3) 0.0284(9) Uani 1 1 d . . .
H3 H 0.6505 -0.2587 0.1111 0.034 Uiso 1 1 calc R . .
C4 C 0.5057(4) -0.1788(3) 0.1673(3) 0.0296(9) Uani 1 1 d . . .
H4 H 0.5577 -0.1452 0.1745 0.035 Uiso 1 1 calc R . .
C5 C 0.3708(4) -0.1610(3) 0.1945(3) 0.0212(7) Uani 1 1 d . . .
C6 C 0.2944(4) -0.2114(3) 0.1836(3) 0.0240(8) Uani 1 1 d . . .
H6 H 0.2049 -0.1995 0.2013 0.029 Uiso 1 1 calc R . .
C7 C 0.3515(4) -0.2804(3) 0.1458(3) 0.0238(8) Uani 1 1 d . . .
H7 H 0.2999 -0.3145 0.1388 0.029 Uiso 1 1 calc R . .
C8 C 0.2521(4) 0.0448(3) 0.1537(3) 0.0237(8) Uani 1 1 d . . .
C9 C 0.2367(5) 0.1264(3) 0.1728(3) 0.0381(11) Uani 1 1 d . . .
H9 H 0.2671 0.1184 0.2273 0.046 Uiso 1 1 calc R . .
C10 C 0.1774(4) 0.2172(3) 0.1113(3) 0.0299(9) Uani 1 1 d . . .
H10 H 0.1696 0.2705 0.1244 0.036 Uiso 1 1 calc R . .
C11 C 0.1289(4) 0.2322(3) 0.0309(3) 0.0229(8) Uani 1 1 d . . .
C12 C 0.1490(5) 0.1527(3) 0.0089(3) 0.0339(10) Uani 1 1 d . . .
H12 H 0.1201 0.1617 -0.0465 0.041 Uiso 1 1 calc R . .
C13 C 0.2118(5) 0.0603(3) 0.0694(3) 0.0314(9) Uani 1 1 d . . .
H13 H 0.2272 0.0080 0.0532 0.038 Uiso 1 1 calc R . .
C14 C 0.0529(4) 0.3324(3) -0.0318(3) 0.0273(8) Uani 1 1 d . . .
C15 C 0.1644(4) -0.0924(3) 0.3204(3) 0.0228(8) Uani 1 1 d . . .
C16 C 0.0484(4) -0.0861(3) 0.2868(3) 0.0290(9) Uani 1 1 d . . .
H16 H 0.0482 -0.0793 0.2259 0.035 Uiso 1 1 calc R . .
C17 C -0.0658(4) -0.0903(3) 0.3442(3) 0.0298(9) Uani 1 1 d . . .
H17 H -0.1426 -0.0863 0.3217 0.036 Uiso 1 1 calc R . .
C18 C -0.0671(4) -0.1003(3) 0.4350(3) 0.0257(8) Uani 1 1 d . . .
C19 C 0.0473(4) -0.1060(3) 0.4692(3) 0.0293(9) Uani 1 1 d . . .
H19 H 0.0468 -0.1127 0.5301 0.035 Uiso 1 1 calc R . .
C20 C 0.1624(4) -0.1018(3) 0.4116(3) 0.0263(8) Uani 1 1 d . . .
H20 H 0.2389 -0.1052 0.4341 0.032 Uiso 1 1 calc R . .
C21 C -0.1947(4) -0.1012(3) 0.4962(3) 0.0257(8) Uani 1 1 d . . .
C22 C 0.6745(4) -0.3437(3) -0.1729(3) 0.0327(9) Uani 1 1 d . . .
H22 H 0.6219 -0.3032 -0.1447 0.039 Uiso 1 1 calc R . .
C23 C 0.6682(4) -0.3297(4) -0.2617(3) 0.0344(10) Uani 1 1 d . . .
H23 H 0.6130 -0.2784 -0.3060 0.041 Uiso 1 1 calc R . .
C24 C 0.8202(4) -0.4630(3) -0.1924(3) 0.0250(8) Uani 1 1 d . . .
H24 H 0.8875 -0.5195 -0.1822 0.030 Uiso 1 1 calc R . .
C25 C 0.7850(4) -0.4269(4) -0.3547(4) 0.0414(12) Uani 1 1 d . . .
C26 C 0.8069(6) -0.5139(5) -0.3514(5) 0.0538(15) Uani 1 1 d . . .
H26 H 0.8079 -0.5667 -0.2939 0.065 Uiso 1 1 calc R . .
C27 C 0.8314(5) -0.5300(3) -0.4424(4) 0.0474(14) Uani 1 1 d . . .
C28 C 0.8268(5) -0.4483(4) -0.5211(4) 0.0456(13) Uani 1 1 d . . .
C29 C 0.8070(6) -0.3560(4) -0.5276(4) 0.0484(13) Uani 1 1 d . . .
H29 H 0.8097 -0.3039 -0.5853 0.058 Uiso 1 1 calc R . .
C30 C 0.7833(5) -0.3431(5) -0.4467(4) 0.0497(14) Uani 1 1 d . . .
H30 H 0.7658 -0.2807 -0.4492 0.060 Uiso 1 1 calc R . .
C31 C 0.8505(6) -0.6242(4) -0.4312(4) 0.0513(13) Uani 1 1 d . . .
H31 H 0.8511 -0.6749 -0.3722 0.062 Uiso 1 1 calc R . .
C32 C 0.8683(6) -0.6403(4) -0.5100(4) 0.0448(12) Uani 1 1 d . . .
H32 H 0.8823 -0.7026 -0.5069 0.054 Uiso 1 1 calc R . .
C33 C 0.8647(5) -0.5533(6) -0.6029(5) 0.0555(17) Uani 1 1 d . . .
C34 C 0.8504(5) -0.4698(4) -0.6066(4) 0.0478(13) Uani 1 1 d . . .
H34 H 0.8545 -0.4188 -0.6649 0.057 Uiso 1 1 calc R . .
C35 C 0.8302(4) -0.5178(4) -0.7683(3) 0.0323(9) Uani 1 1 d . . .
H35 H 0.7785 -0.4543 -0.7847 0.039 Uiso 1 1 calc R . .
C36 C 0.9531(4) -0.6618(4) -0.6861(3) 0.0328(9) Uani 1 1 d . . .
H36 H 1.0008 -0.7151 -0.6386 0.039 Uiso 1 1 calc R . .
C37 C 0.9390(4) -0.6550(3) -0.7718(3) 0.0284(9) Uani 1 1 d . . .
H37 H 0.9763 -0.7043 -0.7926 0.034 Uiso 1 1 calc R . .
C38 C -0.3460(4) 0.2646(3) 0.3544(3) 0.0333(10) Uani 1 1 d . . .
H38 H -0.3005 0.3054 0.3058 0.040 Uiso 1 1 calc R . .
C39 C -0.3460(4) 0.1731(3) 0.3707(3) 0.0272(8) Uani 1 1 d . . .
H39 H -0.2981 0.1397 0.3346 0.033 Uiso 1 1 calc R . .
C40 C -0.4744(4) 0.2056(3) 0.4792(3) 0.0253(8) Uani 1 1 d . . .
H40 H -0.5323 0.2010 0.5314 0.030 Uiso 1 1 calc R . .
C41 C -0.4537(4) 0.3723(4) 0.4379(4) 0.0365(11) Uani 1 1 d . . .
C42 C -0.4623(5) 0.3695(3) 0.5228(3) 0.0355(10) Uani 1 1 d . . .
H42 H -0.4482 0.3091 0.5733 0.043 Uiso 1 1 calc R . .
C43 C -0.4928(4) 0.4564(4) 0.5411(3) 0.0343(10) Uani 1 1 d . . .
C44 C -0.5020(5) 0.4522(3) 0.6287(3) 0.0355(10) Uani 1 1 d . . .
H44 H -0.4911 0.3924 0.6798 0.043 Uiso 1 1 calc R . .
C45 C -0.5273(5) 0.5363(3) 0.6422(3) 0.0356(10) Uani 1 1 d . . .
H45 H -0.5320 0.5338 0.7019 0.043 Uiso 1 1 calc R . .
C46 C -0.1582(9) 0.1039(13) 0.0767(7) 0.159(7) Uani 1 1 d . . .
H46A H -0.1621 0.1720 0.0507 0.239 Uiso 1 1 calc R . .
H46B H -0.1417 0.0821 0.0273 0.239 Uiso 1 1 calc R . .
H46C H -0.0886 0.0681 0.1188 0.239 Uiso 1 1 calc R . .
C47 C -0.3832(8) 0.1649(6) 0.1362(5) 0.084(2) Uani 1 1 d . . .
H47A H -0.3589 0.2255 0.1026 0.126 Uiso 1 1 calc R . .
H47B H -0.3998 0.1524 0.2012 0.126 Uiso 1 1 calc R . .
H47C H -0.4613 0.1684 0.1120 0.126 Uiso 1 1 calc R . .
C48 C -0.2961(8) -0.0022(6) 0.1683(6) 0.074(2) Uani 1 1 d . . .
H48 H -0.3739 -0.0120 0.2042 0.089 Uiso 1 1 calc R . .
N1 N 0.7711(3) -0.4274(3) -0.1298(2) 0.0253(7) Uani 1 1 d . . .
N2 N 0.7610(3) -0.4074(3) -0.2735(2) 0.0278(7) Uani 1 1 d . . .
N3 N 0.8840(4) -0.5756(3) -0.6840(3) 0.0373(9) Uani 1 1 d . . .
N4 N 0.8617(3) -0.5649(3) -0.8233(2) 0.0269(7) Uani 1 1 d . . .
N5 N -0.4275(3) 0.1364(2) 0.4488(2) 0.0225(7) Uani 1 1 d . . .
N6 N -0.4271(3) 0.2846(3) 0.4243(3) 0.0303(8) Uani 1 1 d . . .
N7 N -0.2786(5) 0.0883(4) 0.1253(4) 0.0520(11) Uani 1 1 d . . .
O1 O 0.4835(3) -0.4308(2) 0.0860(2) 0.0367(7) Uani 1 1 d . . .
O2 O 0.6677(3) -0.3795(2) 0.0518(2) 0.0296(6) Uani 1 1 d . . .
O3 O 0.0246(3) 0.39906(19) -0.00027(19) 0.0231(6) Uani 1 1 d . . .
O4 O 0.0242(5) 0.3445(2) -0.1075(3) 0.0576(12) Uani 1 1 d . . .
O5 O -0.2985(3) -0.0768(2) 0.4546(2) 0.0298(6) Uani 1 1 d . . .
O6 O -0.1877(3) -0.1260(2) 0.5809(2) 0.0363(7) Uani 1 1 d . . .
O7 O 0.4167(3) -0.0754(2) 0.2969(2) 0.0273(6) Uani 1 1 d . . .
O8 O -0.2119(10) -0.0723(6) 0.1614(7) 0.170(5) Uani 1 1 d . . .
OW1 O 0.6625(3) -0.5844(2) 0.0558(2) 0.0324(7) Uani 1 1 d . . .
OW2 O -0.4279(3) -0.0629(2) 0.64884(19) 0.0243(6) Uani 1 1 d . . .
OW3 O 0.0147(7) 0.2495(4) -0.2183(5) 0.101(2) Uani 1 1 d . . .
P1 P 0.31116(9) -0.07292(7) 0.24543(7) 0.0216(2) Uani 1 1 d . . .
Cd1 Cd 0.82554(2) -0.497681(19) 0.020441(18) 0.02061(10) Uani 1 1 d . . .
Cd2 Cd -0.5000 0.0000 0.5000 0.01875(11) Uani 1 2 d S . .


_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
C1 O1 1.253(5) . ?
C1 O2 1.256(5) . ?
C1 C2 1.520(5) . ?
C2 C3 1.385(6) . ?
C2 C7 1.387(5) . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.403(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 P1 1.807(4) . ?
C6 C7 1.401(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.387(6) . ?
C8 C9 1.408(6) . ?
C8 P1 1.800(4) . ?
C9 C10 1.365(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.372(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(6) . ?
C11 C14 1.514(6) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O4 1.221(5) . ?
C14 O3 1.294(5) . ?
C15 C20 1.394(6) . ?
C15 C16 1.402(6) . ?
C15 P1 1.803(4) . ?
C16 C17 1.381(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(6) . ?
C18 C21 1.521(5) . ?
C19 C20 1.391(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 O6 1.242(5) . ?
C21 O5 1.270(5) . ?
C22 C23 1.349(6) . ?
C22 N1 1.385(5) . ?
C22 H22 0.9300 . ?
C23 N2 1.383(6) . ?
C23 H23 0.9300 . ?
C24 N1 1.307(5) . ?
C24 N2 1.348(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.301(8) . ?
C25 N2 1.423(6) . ?
C25 C30 1.482(9) . ?
C26 C27 1.546(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.345(7) . ?
C27 C31 1.373(8) . ?
C28 C29 1.368(8) . ?
C28 C34 1.508(9) . ?
C29 C30 1.361(8) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.360(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.513(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.257(9) . ?
C33 N3 1.450(6) . ?
C34 H34 0.9300 . ?
C35 N4 1.325(6) . ?
C35 N3 1.366(6) . ?
C35 H35 0.9300 . ?
C36 N3 1.349(7) . ?
C36 C37 1.358(6) . ?
C36 H36 0.9300 . ?
C37 N4 1.375(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.351(6) . ?
C38 N6 1.371(6) . ?
C38 H38 0.9300 . ?
C39 N5 1.384(5) . ?
C39 H39 0.9300 . ?
C40 N5 1.312(5) . ?
C40 N6 1.357(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.324(7) . ?
C41 N6 1.432(6) . ?
C41 C45 1.435(7) 2_466 ?
C42 C43 1.457(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(7) . ?
C43 C43 1.414(8) 2_466 ?
C44 C45 1.377(7) . ?
C44 H44 0.9300 . ?
C45 C41 1.435(7) 2_466 ?
C45 H45 0.9300 . ?
C46 N7 1.403(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N7 1.424(9) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O8 1.228(9) . ?
C48 N7 1.343(10) . ?
C48 H48 0.9300 . ?
N1 Cd1 2.262(3) . ?
N4 Cd1 2.299(3) 1_554 ?
N5 Cd2 2.271(3) . ?
O2 Cd1 2.272(3) . ?
O3 Cd1 2.320(3) 1_465 ?
O3 Cd1 2.448(3) 2_655 ?
O5 Cd2 2.285(3) . ?
O7 P1 1.497(3) . ?
OW1 Cd1 2.376(3) . ?
OW2 Cd2 2.318(3) . ?
Cd1 N4 2.299(3) 1_556 ?
Cd1 O3 2.320(3) 1_645 ?
Cd1 O3 2.448(3) 2_655 ?
Cd2 N5 2.271(3) 2_456 ?
Cd2 O5 2.285(3) 2_456 ?
Cd2 OW2 2.318(3) 2_456 ?

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 C1 O2 126.5(4) . . ?
O1 C1 C2 118.3(3) . . ?
O2 C1 C2 115.2(3) . . ?
C3 C2 C7 119.8(3) . . ?
C3 C2 C1 119.3(3) . . ?
C7 C2 C1 120.8(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 P1 124.7(3) . . ?
C4 C5 P1 115.5(3) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 P1 124.8(3) . . ?
C9 C8 P1 116.8(3) . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 121.9(4) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 118.5(4) . . ?
C10 C11 C14 120.9(3) . . ?
C12 C11 C14 120.6(4) . . ?
C13 C12 C11 120.3(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 H13 119.6 . . ?
C8 C13 H13 119.6 . . ?
O4 C14 O3 125.2(4) . . ?
O4 C14 C11 118.6(4) . . ?
O3 C14 C11 116.3(3) . . ?
C20 C15 C16 119.2(4) . . ?
C20 C15 P1 118.2(3) . . ?
C16 C15 P1 122.1(3) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 C21 120.0(4) . . ?
C19 C18 C21 119.9(4) . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C15 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O6 C21 O5 126.6(4) . . ?
O6 C21 C18 117.8(3) . . ?
O5 C21 C18 115.7(4) . . ?
C23 C22 N1 109.7(4) . . ?
C23 C22 H22 125.1 . . ?
N1 C22 H22 125.1 . . ?
C22 C23 N2 105.8(4) . . ?
C22 C23 H23 127.1 . . ?
N2 C23 H23 127.1 . . ?
N1 C24 N2 111.5(4) . . ?
N1 C24 H24 124.3 . . ?
N2 C24 H24 124.3 . . ?
C26 C25 N2 123.0(6) . . ?
C26 C25 C30 119.4(5) . . ?
N2 C25 C30 117.6(5) . . ?
C25 C26 C27 120.5(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C31 129.8(7) . . ?
C28 C27 C26 114.3(5) . . ?
C31 C27 C26 115.8(5) . . ?
C27 C28 C29 127.0(6) . . ?
C27 C28 C34 111.2(5) . . ?
C29 C28 C34 121.7(5) . . ?
C30 C29 C28 117.6(6) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C29 C30 C25 121.1(6) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C32 C31 C27 117.2(6) . . ?
C32 C31 H31 121.4 . . ?
C27 C31 H31 121.4 . . ?
C31 C32 C33 117.7(5) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C34 C33 N3 124.4(7) . . ?
C34 C33 C32 120.8(5) . . ?
N3 C33 C32 114.7(5) . . ?
C33 C34 C28 123.2(5) . . ?
C33 C34 H34 118.4 . . ?
C28 C34 H34 118.4 . . ?
N4 C35 N3 110.5(4) . . ?
N4 C35 H35 124.8 . . ?
N3 C35 H35 124.8 . . ?
N3 C36 C37 106.1(4) . . ?
N3 C36 H36 127.0 . . ?
C37 C36 H36 127.0 . . ?
C36 C37 N4 110.4(4) . . ?
C36 C37 H37 124.8 . . ?
N4 C37 H37 124.8 . . ?
C39 C38 N6 105.7(4) . . ?
C39 C38 H38 127.2 . . ?
N6 C38 H38 127.2 . . ?
C38 C39 N5 110.2(4) . . ?
C38 C39 H39 124.9 . . ?
N5 C39 H39 124.9 . . ?
N5 C40 N6 111.0(4) . . ?
N5 C40 H40 124.5 . . ?
N6 C40 H40 124.5 . . ?
C42 C41 N6 120.8(5) . . ?
C42 C41 C45 120.4(4) . 2_466 ?
N6 C41 C45 118.8(4) . 2_466 ?
C41 C42 C43 123.2(4) . . ?
C41 C42 H42 118.4 . . ?
C43 C42 H42 118.4 . . ?
C44 C43 C43 124.2(6) . 2_466 ?
C44 C43 C42 122.5(4) . . ?
C43 C43 C42 113.3(5) 2_466 . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C41 118.5(4) . 2_466 ?
C44 C45 H45 120.8 . . ?
C41 C45 H45 120.8 2_466 . ?
N7 C46 H46A 109.5 . . ?
N7 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N7 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N7 C47 H47A 109.5 . . ?
N7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 N7 121.7(10) . . ?
O8 C48 H48 119.2 . . ?
N7 C48 H48 119.2 . . ?
C24 N1 C22 105.8(3) . . ?
C24 N1 Cd1 125.7(3) . . ?
C22 N1 Cd1 128.3(3) . . ?
C24 N2 C23 107.1(3) . . ?
C24 N2 C25 126.6(4) . . ?
C23 N2 C25 126.2(4) . . ?
C36 N3 C35 107.9(4) . . ?
C36 N3 C33 124.7(5) . . ?
C35 N3 C33 127.2(5) . . ?
C35 N4 C37 105.1(4) . . ?
C35 N4 Cd1 125.9(3) . 1_554 ?
C37 N4 Cd1 128.1(3) . 1_554 ?
C40 N5 C39 105.5(3) . . ?
C40 N5 Cd2 125.2(3) . . ?
C39 N5 Cd2 128.3(3) . . ?
C40 N6 C38 107.6(3) . . ?
C40 N6 C41 126.5(4) . . ?
C38 N6 C41 125.9(4) . . ?
C48 N7 C46 120.2(9) . . ?
C48 N7 C47 117.3(6) . . ?
C46 N7 C47 122.4(9) . . ?
C1 O2 Cd1 130.6(3) . . ?
C14 O3 Cd1 131.5(3) . 1_465 ?
C14 O3 Cd1 123.3(3) . 2_655 ?
Cd1 O3 Cd1 99.68(10) 1_465 2_655 ?
C21 O5 Cd2 123.2(3) . . ?
O7 P1 C8 112.90(18) . . ?
O7 P1 C15 111.23(18) . . ?
C8 P1 C15 102.54(18) . . ?
O7 P1 C5 110.52(17) . . ?
C8 P1 C5 108.22(18) . . ?
C15 P1 C5 111.16(18) . . ?
N1 Cd1 O2 90.85(12) . . ?
N1 Cd1 N4 175.02(12) . 1_556 ?
O2 Cd1 N4 85.10(12) . 1_556 ?
N1 Cd1 O3 96.59(11) . 1_645 ?
O2 Cd1 O3 164.08(10) . 1_645 ?
N4 Cd1 O3 88.05(11) 1_556 1_645 ?
N1 Cd1 OW1 87.50(12) . . ?
O2 Cd1 OW1 88.02(10) . . ?
N4 Cd1 OW1 89.45(12) 1_556 . ?
O3 Cd1 OW1 106.30(10) 1_645 . ?
N1 Cd1 O3 96.73(11) . 2_655 ?
O2 Cd1 O3 84.85(10) . 2_655 ?
N4 Cd1 O3 85.82(11) 1_556 2_655 ?
O3 Cd1 O3 80.32(10) 1_645 2_655 ?
OW1 Cd1 O3 171.76(9) . 2_655 ?
N5 Cd2 N5 180.00(8) 2_456 . ?
N5 Cd2 O5 89.04(11) 2_456 2_456 ?
N5 Cd2 O5 90.96(11) . 2_456 ?
N5 Cd2 O5 90.96(11) 2_456 . ?
N5 Cd2 O5 89.04(11) . . ?
O5 Cd2 O5 180.00(16) 2_456 . ?
N5 Cd2 OW2 94.10(11) 2_456 2_456 ?
N5 Cd2 OW2 85.90(11) . 2_456 ?
O5 Cd2 OW2 88.91(10) 2_456 2_456 ?
O5 Cd2 OW2 91.09(10) . 2_456 ?
N5 Cd2 OW2 85.90(11) 2_456 . ?
N5 Cd2 OW2 94.10(11) . . ?
O5 Cd2 OW2 91.09(10) 2_456 . ?
O5 Cd2 OW2 88.91(10) . . ?
OW2 Cd2 OW2 180.00(7) 2_456 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 169.7(4) . . . . ?
O2 C1 C2 C3 -9.4(5) . . . . ?
O1 C1 C2 C7 -7.3(6) . . . . ?
O2 C1 C2 C7 173.6(4) . . . . ?
C7 C2 C3 C4 0.3(6) . . . . ?
C1 C2 C3 C4 -176.7(4) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C3 C4 C5 P1 178.5(3) . . . . ?
C4 C5 C6 C7 0.3(6) . . . . ?
P1 C5 C6 C7 -178.0(3) . . . . ?
C3 C2 C7 C6 0.0(6) . . . . ?
C1 C2 C7 C6 177.0(4) . . . . ?
C5 C6 C7 C2 -0.3(6) . . . . ?
C13 C8 C9 C10 3.3(7) . . . . ?
P1 C8 C9 C10 -172.0(4) . . . . ?
C8 C9 C10 C11 1.3(8) . . . . ?
C9 C10 C11 C12 -4.3(7) . . . . ?
C9 C10 C11 C14 174.6(4) . . . . ?
C10 C11 C12 C13 2.6(7) . . . . ?
C14 C11 C12 C13 -176.2(4) . . . . ?
C11 C12 C13 C8 2.0(7) . . . . ?
C9 C8 C13 C12 -4.9(7) . . . . ?
P1 C8 C13 C12 170.0(4) . . . . ?
C10 C11 C14 O4 172.1(5) . . . . ?
C12 C11 C14 O4 -9.1(7) . . . . ?
C10 C11 C14 O3 -7.3(6) . . . . ?
C12 C11 C14 O3 171.6(4) . . . . ?
C20 C15 C16 C17 -0.6(6) . . . . ?
P1 C15 C16 C17 -172.4(3) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C19 0.1(7) . . . . ?
C16 C17 C18 C21 177.9(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C21 C18 C19 C20 -177.8(4) . . . . ?
C18 C19 C20 C15 -0.4(7) . . . . ?
C16 C15 C20 C19 0.7(6) . . . . ?
P1 C15 C20 C19 172.8(3) . . . . ?
C17 C18 C21 O6 168.5(4) . . . . ?
C19 C18 C21 O6 -13.8(6) . . . . ?
C17 C18 C21 O5 -11.0(6) . . . . ?
C19 C18 C21 O5 166.8(4) . . . . ?
N1 C22 C23 N2 1.2(5) . . . . ?
N2 C25 C26 C27 179.6(4) . . . . ?
C30 C25 C26 C27 0.2(7) . . . . ?
C25 C26 C27 C28 -0.4(7) . . . . ?
C25 C26 C27 C31 -178.5(5) . . . . ?
C31 C27 C28 C29 179.8(5) . . . . ?
C26 C27 C28 C29 2.0(7) . . . . ?
C31 C27 C28 C34 -1.7(8) . . . . ?
C26 C27 C28 C34 -179.5(4) . . . . ?
C27 C28 C29 C30 -3.3(8) . . . . ?
C34 C28 C29 C30 178.4(5) . . . . ?
C28 C29 C30 C25 2.8(8) . . . . ?
C26 C25 C30 C29 -1.4(7) . . . . ?
N2 C25 C30 C29 179.2(5) . . . . ?
C28 C27 C31 C32 0.3(9) . . . . ?
C26 C27 C31 C32 178.1(5) . . . . ?
C27 C31 C32 C33 -0.4(8) . . . . ?
C31 C32 C33 C34 2.5(8) . . . . ?
C31 C32 C33 N3 -179.8(5) . . . . ?
N3 C33 C34 C28 178.3(4) . . . . ?
C32 C33 C34 C28 -4.2(8) . . . . ?
C27 C28 C34 C33 3.8(7) . . . . ?
C29 C28 C34 C33 -177.7(5) . . . . ?
N3 C36 C37 N4 0.1(5) . . . . ?
N6 C38 C39 N5 1.0(5) . . . . ?
N6 C41 C42 C43 -178.2(4) . . . . ?
C45 C41 C42 C43 0.9(7) 2_466 . . . ?
C41 C42 C43 C44 179.6(4) . . . . ?
C41 C42 C43 C43 -2.3(7) . . . 2_466 ?
C43 C43 C44 C45 0.2(8) 2_466 . . . ?
C42 C43 C44 C45 178.2(4) . . . . ?
C43 C44 C45 C41 1.3(7) . . . 2_466 ?
N2 C24 N1 C22 -0.1(5) . . . . ?
N2 C24 N1 Cd1 175.6(2) . . . . ?
C23 C22 N1 C24 -0.7(5) . . . . ?
C23 C22 N1 Cd1 -176.3(3) . . . . ?
N1 C24 N2 C23 0.9(5) . . . . ?
N1 C24 N2 C25 -176.6(4) . . . . ?
C22 C23 N2 C24 -1.2(5) . . . . ?
C22 C23 N2 C25 176.3(4) . . . . ?
C26 C25 N2 C24 38.4(7) . . . . ?
C30 C25 N2 C24 -142.1(4) . . . . ?
C26 C25 N2 C23 -138.6(5) . . . . ?
C30 C25 N2 C23 40.8(6) . . . . ?
C37 C36 N3 C35 -0.5(5) . . . . ?
C37 C36 N3 C33 175.6(4) . . . . ?
N4 C35 N3 C36 0.6(5) . . . . ?
N4 C35 N3 C33 -175.2(4) . . . . ?
C34 C33 N3 C36 149.8(5) . . . . ?
C32 C33 N3 C36 -27.8(6) . . . . ?
C34 C33 N3 C35 -34.9(7) . . . . ?
C32 C33 N3 C35 147.5(5) . . . . ?
N3 C35 N4 C37 -0.5(5) . . . . ?
N3 C35 N4 Cd1 -170.3(3) . . . 1_554 ?
C36 C37 N4 C35 0.2(5) . . . . ?
C36 C37 N4 Cd1 169.7(3) . . . 1_554 ?
N6 C40 N5 C39 0.1(4) . . . . ?
N6 C40 N5 Cd2 -169.3(2) . . . . ?
C38 C39 N5 C40 -0.7(5) . . . . ?
C38 C39 N5 Cd2 168.3(3) . . . . ?
N5 C40 N6 C38 0.5(5) . . . . ?
N5 C40 N6 C41 -177.9(4) . . . . ?
C39 C38 N6 C40 -0.9(5) . . . . ?
C39 C38 N6 C41 177.6(4) . . . . ?
C42 C41 N6 C40 38.2(6) . . . . ?
C45 C41 N6 C40 -141.0(4) 2_466 . . . ?
C42 C41 N6 C38 -140.0(5) . . . . ?
C45 C41 N6 C38 40.9(6) 2_466 . . . ?
O8 C48 N7 C46 -4.9(11) . . . . ?
O8 C48 N7 C47 178.8(7) . . . . ?
O1 C1 O2 Cd1 -14.7(6) . . . . ?
C2 C1 O2 Cd1 164.3(2) . . . . ?
O4 C14 O3 Cd1 55.1(6) . . . 1_465 ?
C11 C14 O3 Cd1 -125.6(3) . . . 1_465 ?
O4 C14 O3 Cd1 -93.1(5) . . . 2_655 ?
C11 C14 O3 Cd1 86.2(4) . . . 2_655 ?
O6 C21 O5 Cd2 31.9(6) . . . . ?
C18 C21 O5 Cd2 -148.8(3) . . . . ?
C13 C8 P1 O7 145.4(4) . . . . ?
C9 C8 P1 O7 -39.7(4) . . . . ?
C13 C8 P1 C15 -94.9(4) . . . . ?
C9 C8 P1 C15 80.1(4) . . . . ?
C13 C8 P1 C5 22.7(4) . . . . ?
C9 C8 P1 C5 -162.4(3) . . . . ?
C20 C15 P1 O7 3.3(4) . . . . ?
C16 C15 P1 O7 175.2(3) . . . . ?
C20 C15 P1 C8 -117.6(3) . . . . ?
C16 C15 P1 C8 54.2(4) . . . . ?
C20 C15 P1 C5 126.9(3) . . . . ?
C16 C15 P1 C5 -61.2(4) . . . . ?
C6 C5 P1 O7 146.9(3) . . . . ?
C4 C5 P1 O7 -31.4(4) . . . . ?
C6 C5 P1 C8 -89.0(4) . . . . ?
C4 C5 P1 C8 92.7(3) . . . . ?
C6 C5 P1 C15 22.9(4) . . . . ?
C4 C5 P1 C15 -155.5(3) . . . . ?
C24 N1 Cd1 O2 -174.8(3) . . . . ?
C22 N1 Cd1 O2 0.0(4) . . . . ?
C24 N1 Cd1 N4 -139.1(13) . . . 1_556 ?
C22 N1 Cd1 N4 35.7(16) . . . 1_556 ?
C24 N1 Cd1 O3 19.3(3) . . . 1_645 ?
C22 N1 Cd1 O3 -165.9(4) . . . 1_645 ?
C24 N1 Cd1 OW1 -86.8(3) . . . . ?
C22 N1 Cd1 OW1 88.0(4) . . . . ?
C24 N1 Cd1 O3 100.3(3) . . . 2_655 ?
C22 N1 Cd1 O3 -84.9(4) . . . 2_655 ?
C1 O2 Cd1 N1 92.3(4) . . . . ?
C1 O2 Cd1 N4 -84.7(4) . . . 1_556 ?
C1 O2 Cd1 O3 -149.6(4) . . . 1_645 ?
C1 O2 Cd1 OW1 4.9(3) . . . . ?
C1 O2 Cd1 O3 -171.0(4) . . . 2_655 ?
C40 N5 Cd2 N5 -39(100) . . . 2_456 ?
C39 N5 Cd2 N5 154(100) . . . 2_456 ?
C40 N5 Cd2 O5 24.8(3) . . . 2_456 ?
C39 N5 Cd2 O5 -142.2(3) . . . 2_456 ?
C40 N5 Cd2 O5 -155.2(3) . . . . ?
C39 N5 Cd2 O5 37.8(3) . . . . ?
C40 N5 Cd2 OW2 113.6(3) . . . 2_456 ?
C39 N5 Cd2 OW2 -53.3(3) . . . 2_456 ?
C40 N5 Cd2 OW2 -66.4(3) . . . . ?
C39 N5 Cd2 OW2 126.7(3) . . . . ?
C21 O5 Cd2 N5 -109.3(3) . . . 2_456 ?
C21 O5 Cd2 N5 70.7(3) . . . . ?
C21 O5 Cd2 O5 67(100) . . . 2_456 ?
C21 O5 Cd2 OW2 156.6(3) . . . 2_456 ?
C21 O5 Cd2 OW2 -23.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         1.845
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1576791'
_audit_update_record             
;
2017-09-27 deposited with the CCDC.
2018-01-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C44 H32 Cd2 N8 O10 S2'
_chemical_formula_sum            'C44 H32 Cd2 N8 O10 S2'
_chemical_formula_weight         1121.70

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   11.376(2)
_cell_length_b                   17.593(3)
_cell_length_c                   11.651(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.192(4)
_cell_angle_gamma                90.00
_cell_volume                     2127.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5279
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15534
_diffrn_reflns_av_R_equivalents  0.0598
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         28.34
_reflns_number_total             5279
_reflns_number_gt                3791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.0262P)²+1.6033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5279
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C1 C 0.4797(4) 0.2279(2) -0.1013(3) 0.0173(8) Uani 1 1 d . . .
C2 C 0.3448(3) 0.2332(2) -0.1135(3) 0.0152(7) Uani 1 1 d . . .
C3 C 0.2903(4) 0.2144(2) -0.0321(3) 0.0197(8) Uani 1 1 d . . .
H3 H 0.3366 0.1953 0.0484 0.024 Uiso 1 1 calc R . .
C4 C 0.1555(4) 0.2272(2) -0.0843(3) 0.0193(8) Uani 1 1 d . . .
H4 H 0.1032 0.2166 -0.0425 0.023 Uiso 1 1 calc R . .
C5 C 0.1111(3) 0.2569(2) -0.2028(3) 0.0160(8) Uani 1 1 d . . .
C6 C -0.0210(3) 0.28156(19) -0.2898(3) 0.0150(7) Uani 1 1 d . . .
C7 C 0.6596(4) 0.0681(2) 0.2004(4) 0.0208(8) Uani 1 1 d . . .
H7 H 0.6125 0.1110 0.2023 0.025 Uiso 1 1 calc R . .
C8 C 0.7437(4) -0.0468(2) 0.2368(4) 0.0239(9) Uani 1 1 d . . .
H8 H 0.7648 -0.0962 0.2663 0.029 Uiso 1 1 calc R . .
C9 C 0.7828(4) -0.0094(2) 0.1575(3) 0.0222(9) Uani 1 1 d . . .
H9 H 0.8377 -0.0292 0.1238 0.027 Uiso 1 1 calc R . .
C10 C 0.6034(4) -0.0095(2) 0.3477(3) 0.0201(8) Uani 1 1 d . . .
C11 C 0.5856(4) 0.0493(2) 0.4145(4) 0.0211(8) Uani 1 1 d . . .
H11 H 0.6154 0.0975 0.4074 0.025 Uiso 1 1 calc R . .
C12 C 0.5218(4) 0.0374(2) 0.4951(4) 0.0209(8) Uani 1 1 d . . .
C13 C 0.5002(4) 0.0968(2) 0.5657(4) 0.0232(9) Uani 1 1 d . . .
H13 H 0.5280 0.1457 0.5592 0.028 Uiso 1 1 calc R . .
C14 C 0.4393(4) 0.0837(2) 0.6432(4) 0.0222(9) Uani 1 1 d . . .
H14 H 0.4260 0.1232 0.6895 0.027 Uiso 1 1 calc R . .
C15 C 0.7287(4) 0.0036(2) -0.1555(4) 0.0224(9) Uani 1 1 d . . .
H15 H 0.6814 -0.0234 -0.1201 0.027 Uiso 1 1 calc R . .
C16 C 0.7662(4) -0.0235(2) -0.2432(4) 0.0237(9) Uani 1 1 d . . .
H16 H 0.7510 -0.0720 -0.2783 0.028 Uiso 1 1 calc R . .
C17 C 0.8306(4) 0.0942(2) -0.1985(4) 0.0206(8) Uani 1 1 d . . .
H17 H 0.8676 0.1412 -0.2000 0.025 Uiso 1 1 calc R . .
C18 C 0.8898(4) 0.0335(2) -0.3593(3) 0.0185(8) Uani 1 1 d . . .
C19 C 0.8993(4) 0.1012(2) -0.4170(4) 0.0219(9) Uani 1 1 d . . .
H19 H 0.8664 0.1460 -0.3994 0.026 Uiso 1 1 calc R . .
C20 C 0.9566(4) 0.1021(2) -0.4990(4) 0.0219(8) Uani 1 1 d . . .
H20 H 0.9631 0.1477 -0.5364 0.026 Uiso 1 1 calc R . .
C21 C 1.0066(4) 0.0347(2) -0.5284(3) 0.0192(8) Uani 1 1 d . . .
C22 C 1.0654(4) 0.0336(2) -0.6147(3) 0.0201(8) Uani 1 1 d . . .
H22 H 1.0735 0.0783 -0.6534 0.024 Uiso 1 1 calc R . .
N1 N 0.7296(3) 0.06260(17) 0.1337(3) 0.0202(7) Uani 1 1 d . . .
N2 N 0.6653(3) 0.00365(17) 0.2653(3) 0.0201(7) Uani 1 1 d . . .
N3 N 0.7713(3) 0.07811(17) -0.1258(3) 0.0195(7) Uani 1 1 d . . .
N4 N 0.8316(3) 0.03454(16) -0.2709(3) 0.0178(7) Uani 1 1 d . . .
O1 O 0.5627(2) 0.20074(15) -0.0004(2) 0.0213(6) Uani 1 1 d . . .
O2 O 0.4997(3) 0.25127(17) -0.1937(3) 0.0292(7) Uani 1 1 d . . .
O3 O -0.0292(2) 0.31601(15) -0.3881(2) 0.0238(6) Uani 1 1 d . . .
O4 O -0.1162(2) 0.26809(14) -0.2646(2) 0.0199(6) Uani 1 1 d . . .
OW1 O 0.7469(3) 0.26173(14) -0.1135(2) 0.0214(6) Uani 1 1 d . . .
Cd1 Cd 0.75734(2) 0.160149(15) 0.01910(2) 0.01410(8) Uani 1 1 d . . .
S1 S 0.23222(9) 0.26801(5) -0.25299(9) 0.0165(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.257(4) . ?
C1 O1 1.262(4) . ?
C1 C2 1.485(5) . ?
C2 C3 1.370(5) . ?
C2 S1 1.718(4) . ?
C3 C4 1.417(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(5) . ?
C5 S1 1.715(3) . ?
C6 O4 1.255(4) . ?
C6 O3 1.265(4) . ?
C7 N1 1.325(4) . ?
C7 N2 1.350(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.349(5) . ?
C8 N2 1.391(5) . ?
C8 H8 0.9300 . ?
C9 N1 1.382(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.359(5) . ?
C10 C14 1.412(5) 3_656 ?
C10 N2 1.423(4) . ?
C11 C12 1.418(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.412(5) . ?
C12 C12 1.429(7) 3_656 ?
C13 C14 1.364(5) . ?
C13 H13 0.9300 . ?
C14 C10 1.412(5) 3_656 ?
C14 H14 0.9300 . ?
C15 C16 1.346(5) . ?
C15 N3 1.391(5) . ?
C15 H15 0.9300 . ?
C16 N4 1.377(5) . ?
C16 H16 0.9300 . ?
C17 N3 1.312(4) . ?
C17 N4 1.349(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.369(5) 3_754 ?
C18 C19 1.395(5) . ?
C18 N4 1.436(4) . ?
C19 C20 1.359(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.417(5) . ?
C21 C21 1.426(7) 3_754 ?
C22 C18 1.369(5) 3_754 ?
C22 H22 0.9300 . ?
N1 Cd1 2.274(3) . ?
N3 Cd1 2.276(3) . ?
O1 Cd1 2.247(2) . ?
O3 Cd1 2.256(3) 4_465 ?
OW1 Cd1 2.333(2) . ?
Cd1 O3 2.256(3) 4_666 ?

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
O2 C1 O1 126.3(3) . . ?
O2 C1 C2 116.1(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C1 131.4(3) . . ?
C3 C2 S1 111.6(3) . . ?
C1 C2 S1 117.0(3) . . ?
C2 C3 C4 112.4(3) . . ?
C2 C3 H3 123.8 . . ?
C4 C3 H3 123.8 . . ?
C5 C4 C3 112.5(3) . . ?
C5 C4 H4 123.7 . . ?
C3 C4 H4 123.7 . . ?
C4 C5 C6 130.6(3) . . ?
C4 C5 S1 111.8(3) . . ?
C6 C5 S1 117.5(3) . . ?
O4 C6 O3 123.5(3) . . ?
O4 C6 C5 120.8(3) . . ?
O3 C6 C5 115.7(3) . . ?
N1 C7 N2 111.3(3) . . ?
N1 C7 H7 124.3 . . ?
N2 C7 H7 124.3 . . ?
C9 C8 N2 106.0(3) . . ?
C9 C8 H8 127.0 . . ?
N2 C8 H8 127.0 . . ?
C8 C9 N1 110.1(3) . . ?
C8 C9 H9 124.9 . . ?
N1 C9 H9 124.9 . . ?
C11 C10 C14 121.6(3) . 3_656 ?
C11 C10 N2 119.6(3) . . ?
C14 C10 N2 118.8(3) 3_656 . ?
C10 C11 C12 120.3(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 122.4(3) . . ?
C13 C12 C12 119.1(4) . 3_656 ?
C11 C12 C12 118.5(4) . 3_656 ?
C14 C13 C12 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C10 119.3(4) . 3_656 ?
C13 C14 H14 120.3 . . ?
C10 C14 H14 120.3 3_656 . ?
C16 C15 N3 109.6(3) . . ?
C16 C15 H15 125.2 . . ?
N3 C15 H15 125.2 . . ?
C15 C16 N4 106.5(3) . . ?
C15 C16 H16 126.7 . . ?
N4 C16 H16 126.7 . . ?
N3 C17 N4 111.9(3) . . ?
N3 C17 H17 124.1 . . ?
N4 C17 H17 124.1 . . ?
C22 C18 C19 121.4(3) 3_754 . ?
C22 C18 N4 119.6(3) 3_754 . ?
C19 C18 N4 119.0(3) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C22 122.4(3) . . ?
C20 C21 C21 118.4(4) . 3_754 ?
C22 C21 C21 119.2(4) . 3_754 ?
C18 C22 C21 119.7(3) 3_754 . ?
C18 C22 H22 120.1 3_754 . ?
C21 C22 H22 120.1 . . ?
C7 N1 C9 105.6(3) . . ?
C7 N1 Cd1 123.4(2) . . ?
C9 N1 Cd1 130.9(2) . . ?
C7 N2 C8 106.9(3) . . ?
C7 N2 C10 126.2(3) . . ?
C8 N2 C10 126.9(3) . . ?
C17 N3 C15 105.2(3) . . ?
C17 N3 Cd1 123.5(2) . . ?
C15 N3 Cd1 131.2(2) . . ?
C17 N4 C16 106.7(3) . . ?
C17 N4 C18 125.6(3) . . ?
C16 N4 C18 127.6(3) . . ?
C1 O1 Cd1 123.0(2) . . ?
C6 O3 Cd1 100.9(2) . 4_465 ?
O1 Cd1 O3 144.26(9) . 4_666 ?
O1 Cd1 N1 86.04(10) . . ?
O3 Cd1 N1 103.90(11) 4_666 . ?
O1 Cd1 N3 119.46(10) . . ?
O3 Cd1 N3 94.86(10) 4_666 . ?
N1 Cd1 N3 91.47(11) . . ?
O1 Cd1 OW1 84.78(9) . . ?
O3 Cd1 OW1 85.85(9) 4_666 . ?
N1 Cd1 OW1 170.05(10) . . ?
N3 Cd1 OW1 89.69(10) . . ?
C5 S1 C2 91.66(17) . . ?

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
O2 C1 C2 C3 -178.9(4) . . . . ?
O1 C1 C2 C3 1.0(6) . . . . ?
O2 C1 C2 S1 1.7(4) . . . . ?
O1 C1 C2 S1 -178.4(3) . . . . ?
C1 C2 C3 C4 -178.5(4) . . . . ?
S1 C2 C3 C4 0.9(4) . . . . ?
C2 C3 C4 C5 -1.3(5) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . . ?
C3 C4 C5 S1 1.1(4) . . . . ?
C4 C5 C6 O4 -8.7(6) . . . . ?
S1 C5 C6 O4 172.7(3) . . . . ?
C4 C5 C6 O3 171.3(4) . . . . ?
S1 C5 C6 O3 -7.2(4) . . . . ?
N2 C8 C9 N1 -1.0(4) . . . . ?
C14 C10 C11 C12 -0.6(6) 3_656 . . . ?
N2 C10 C11 C12 178.7(3) . . . . ?
C10 C11 C12 C13 -179.5(4) . . . . ?
C10 C11 C12 C12 0.6(7) . . . 3_656 ?
C11 C12 C13 C14 -179.5(4) . . . . ?
C12 C12 C13 C14 0.3(7) 3_656 . . . ?
C12 C13 C14 C10 -0.3(6) . . . 3_656 ?
N3 C15 C16 N4 -0.9(5) . . . . ?
C22 C18 C19 C20 -1.5(6) 3_754 . . . ?
N4 C18 C19 C20 178.6(4) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C19 C20 C21 C22 179.2(4) . . . . ?
C19 C20 C21 C21 1.1(7) . . . 3_754 ?
C20 C21 C22 C18 -179.0(4) . . . 3_754 ?
C21 C21 C22 C18 -1.0(7) 3_754 . . 3_754 ?
N2 C7 N1 C9 0.0(4) . . . . ?
N2 C7 N1 Cd1 -176.3(2) . . . . ?
C8 C9 N1 C7 0.7(4) . . . . ?
C8 C9 N1 Cd1 176.5(3) . . . . ?
N1 C7 N2 C8 -0.6(4) . . . . ?
N1 C7 N2 C10 179.0(3) . . . . ?
C9 C8 N2 C7 1.0(4) . . . . ?
C9 C8 N2 C10 -178.6(3) . . . . ?
C11 C10 N2 C7 -32.1(6) . . . . ?
C14 C10 N2 C7 147.3(4) 3_656 . . . ?
C11 C10 N2 C8 147.5(4) . . . . ?
C14 C10 N2 C8 -33.1(6) 3_656 . . . ?
N4 C17 N3 C15 -1.4(4) . . . . ?
N4 C17 N3 Cd1 176.4(2) . . . . ?
C16 C15 N3 C17 1.4(4) . . . . ?
C16 C15 N3 Cd1 -176.2(3) . . . . ?
N3 C17 N4 C16 0.9(5) . . . . ?
N3 C17 N4 C18 -179.3(3) . . . . ?
C15 C16 N4 C17 0.0(4) . . . . ?
C15 C16 N4 C18 -179.8(3) . . . . ?
C22 C18 N4 C17 151.5(4) 3_754 . . . ?
C19 C18 N4 C17 -28.6(6) . . . . ?
C22 C18 N4 C16 -28.7(6) 3_754 . . . ?
C19 C18 N4 C16 151.2(4) . . . . ?
O2 C1 O1 Cd1 -16.2(5) . . . . ?
C2 C1 O1 Cd1 163.9(2) . . . . ?
O4 C6 O3 Cd1 0.4(4) . . . 4_465 ?
C5 C6 O3 Cd1 -179.6(2) . . . 4_465 ?
C1 O1 Cd1 O3 111.8(3) . . . 4_666 ?
C1 O1 Cd1 N1 -139.8(3) . . . . ?
C1 O1 Cd1 N3 -50.4(3) . . . . ?
C1 O1 Cd1 OW1 36.3(3) . . . . ?
C7 N1 Cd1 O1 -28.7(3) . . . . ?
C9 N1 Cd1 O1 156.0(3) . . . . ?
C7 N1 Cd1 O3 116.4(3) . . . 4_666 ?
C9 N1 Cd1 O3 -58.8(3) . . . 4_666 ?
C7 N1 Cd1 N3 -148.2(3) . . . . ?
C9 N1 Cd1 N3 36.6(3) . . . . ?
C7 N1 Cd1 OW1 -51.6(7) . . . . ?
C9 N1 Cd1 OW1 133.1(5) . . . . ?
C17 N3 Cd1 O1 118.0(3) . . . . ?
C15 N3 Cd1 O1 -64.8(4) . . . . ?
C17 N3 Cd1 O3 -51.7(3) . . . 4_666 ?
C15 N3 Cd1 O3 125.5(3) . . . 4_666 ?
C17 N3 Cd1 N1 -155.7(3) . . . . ?
C15 N3 Cd1 N1 21.4(3) . . . . ?
C17 N3 Cd1 OW1 34.2(3) . . . . ?
C15 N3 Cd1 OW1 -148.7(3) . . . . ?
C4 C5 S1 C2 -0.4(3) . . . . ?
C6 C5 S1 C2 178.4(3) . . . . ?
C3 C2 S1 C5 -0.3(3) . . . . ?
C1 C2 S1 C5 179.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.972
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.126
