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

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

data_complex-1
_database_code_depnum_ccdc_archive 'CCDC 1435242'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H48 Co3 N4 O16'
_chemical_formula_sum            'C80 H48 Co3 N4 O16'
_chemical_formula_weight         1498.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   40.2669(10)
_cell_length_b                   13.9032(5)
_cell_length_c                   25.9948(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.201(3)
_cell_angle_gamma                90.00
_cell_volume                     14108.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6974
_cell_measurement_theta_min      70.4650
_cell_measurement_theta_max      3.6750

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3060
_exptl_absorpt_coefficient_mu    3.033
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_T_max  0.5822
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14179
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.37
_diffrn_reflns_theta_max         75.95
_reflns_number_total             14179
_reflns_number_gt                8471
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14179
_refine_ls_number_parameters     466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.005 -0.021 -0.004 8827 2546
_platon_squeeze_details          
;
;

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
Co2 Co 0.7500 0.7500 0.5000 0.04688(10) Uani 1 2 d S . .
Co1 Co 0.794246(7) 0.52614(2) 0.538034(13) 0.05879(9) Uani 1 1 d . . .
O7 O 0.30269(2) 0.17860(9) 0.51551(5) 0.0572(3) Uani 1 1 d . . .
O4 O 0.72977(3) 0.37814(10) 0.96317(7) 0.0801(5) Uani 1 1 d . . .
O8 O 0.33858(3) 0.11303(11) 0.58444(6) 0.0814(5) Uani 1 1 d . . .
O1 O 0.74125(4) 0.69880(12) 0.57148(6) 0.0878(5) Uani 1 1 d . . .
O6 O 0.31042(3) 0.88653(10) 0.57172(6) 0.0767(4) Uani 1 1 d . . .
O3 O 0.75969(3) 0.51221(10) 0.96760(5) 0.0686(4) Uani 1 1 d . . .
O2 O 0.76347(3) 0.54981(11) 0.59016(6) 0.0786(4) Uani 1 1 d . . .
O5 O 0.33936(3) 0.93775(11) 0.51564(7) 0.0844(5) Uani 1 1 d . . .
N1 N 0.40933(4) 0.52539(13) 0.58247(10) 0.1038(8) Uani 1 1 d . . .
N2 N 0.65931(3) 0.55971(15) 0.73845(7) 0.0841(6) Uani 1 1 d . . .
C11 C 0.71438(4) 0.48711(14) 0.89140(8) 0.0563(5) Uani 1 1 d . . .
C33 C 0.36340(4) 0.42854(15) 0.52971(10) 0.0798(7) Uani 1 1 d . . .
H33 H 0.3581 0.4794 0.5046 0.096 Uiso 1 1 calc R . .
C34 C 0.39078(4) 0.61373(16) 0.57358(11) 0.0890(8) Uani 1 1 d . . .
C27 C 0.39051(4) 0.43767(15) 0.57378(11) 0.0837(8) Uani 1 1 d . . .
C24 C 0.44487(4) 0.52641(17) 0.60598(12) 0.0954(9) Uani 1 1 d . . .
C12 C 0.73661(4) 0.45703(15) 0.94541(8) 0.0615(5) Uani 1 1 d . . .
C8 C 0.67599(4) 0.53526(17) 0.79084(8) 0.0705(6) Uani 1 1 d . . .
C35 C 0.36176(4) 0.62470(15) 0.59143(9) 0.0750(6) Uani 1 1 d . . .
H35 H 0.3542 0.5738 0.6101 0.090 Uiso 1 1 calc R . .
C2 C 0.72132(4) 0.60227(15) 0.63188(8) 0.0618(5) Uani 1 1 d . . .
C37 C 0.35411(4) 0.78376(15) 0.55620(9) 0.0704(6) Uani 1 1 d . . .
C7 C 0.72876(4) 0.53046(15) 0.67006(8) 0.0651(5) Uani 1 1 d . . .
H7 H 0.7483 0.4910 0.6724 0.078 Uiso 1 1 calc R . .
C32 C 0.34390(4) 0.34533(15) 0.52208(9) 0.0679(6) Uani 1 1 d . . .
H32 H 0.3252 0.3393 0.4918 0.081 Uiso 1 1 calc R . .
C5 C 0.68005(4) 0.57313(17) 0.70184(8) 0.0691(6) Uani 1 1 d . . .
C29 C 0.37967(4) 0.27984(16) 0.60197(10) 0.0793(7) Uani 1 1 d . . .
H29 H 0.3859 0.2281 0.6263 0.095 Uiso 1 1 calc R . .
C15 C 0.62362(4) 0.54343(18) 0.71841(10) 0.0789(7) Uani 1 1 d . . .
C13 C 0.68746(4) 0.42931(15) 0.86566(9) 0.0683(6) Uani 1 1 d . . .
H13 H 0.6822 0.3725 0.8824 0.082 Uiso 1 1 calc R . .
C39 C 0.38373(5) 0.77277(16) 0.53724(11) 0.0876(7) Uani 1 1 d . . .
H39 H 0.3910 0.8235 0.5181 0.105 Uiso 1 1 calc R . .
C25 C 0.45910(4) 0.59660(16) 0.64181(11) 0.0873(8) Uani 1 1 d . . .
H25 H 0.4450 0.6452 0.6510 0.105 Uiso 1 1 calc R . .
C10 C 0.72150(4) 0.57039(15) 0.86795(8) 0.0650(5) Uani 1 1 d . . .
H10 H 0.7397 0.6105 0.8860 0.078 Uiso 1 1 calc R . .
C6 C 0.70853(4) 0.51549(15) 0.70426(8) 0.0674(6) Uani 1 1 d . . .
H6 H 0.7139 0.4655 0.7298 0.081 Uiso 1 1 calc R . .
C30 C 0.35160(4) 0.27015(14) 0.55888(9) 0.0668(6) Uani 1 1 d . . .
C1 C 0.74355(5) 0.61882(18) 0.59426(8) 0.0726(6) Uani 1 1 d . . .
C9 C 0.70234(5) 0.59628(16) 0.81822(9) 0.0728(6) Uani 1 1 d . . .
H9 H 0.7069 0.6550 0.8026 0.087 Uiso 1 1 calc R . .
C26 C 0.49429(4) 0.59656(16) 0.66469(10) 0.0832(7) Uani 1 1 d . . .
H26 H 0.5037 0.6462 0.6890 0.100 Uiso 1 1 calc R . .
C28 C 0.39875(4) 0.36371(17) 0.61003(11) 0.0930(8) Uani 1 1 d . . .
H28 H 0.4174 0.3703 0.6403 0.112 Uiso 1 1 calc R . .
C31 C 0.33013(4) 0.18362(15) 0.55290(9) 0.0650(5) Uani 1 1 d . . .
C36 C 0.34346(4) 0.70994(15) 0.58232(9) 0.0685(6) Uani 1 1 d . . .
H36 H 0.3232 0.7168 0.5945 0.082 Uiso 1 1 calc R . .
C23 C 0.46592(5) 0.45594(18) 0.59331(13) 0.1156(11) Uani 1 1 d . . .
H23 H 0.4564 0.4069 0.5686 0.139 Uiso 1 1 calc R . .
C4 C 0.67245(5) 0.64481(18) 0.66382(9) 0.0833(7) Uani 1 1 d . . .
H4 H 0.6528 0.6840 0.6613 0.100 Uiso 1 1 calc R . .
C16 C 0.61098(5) 0.5060(2) 0.66855(11) 0.1005(9) Uani 1 1 d . . .
H16 H 0.6263 0.4853 0.6483 0.121 Uiso 1 1 calc R . .
C40 C 0.40211(5) 0.68945(17) 0.54629(12) 0.0953(9) Uani 1 1 d . . .
H40 H 0.4224 0.6826 0.5343 0.114 Uiso 1 1 calc R . .
C20 C 0.60142(5) 0.57097(18) 0.74917(10) 0.0840(7) Uani 1 1 d . . .
H20 H 0.6100 0.5944 0.7843 0.101 Uiso 1 1 calc R . .
C3 C 0.69301(5) 0.65957(17) 0.63005(8) 0.0781(6) Uani 1 1 d . . .
H3 H 0.6878 0.7102 0.6048 0.094 Uiso 1 1 calc R . .
C14 C 0.66802(4) 0.45426(16) 0.81512(9) 0.0712(6) Uani 1 1 d . . .
H14 H 0.6493 0.4150 0.7977 0.085 Uiso 1 1 calc R . .
C21 C 0.51553(4) 0.52785(17) 0.65343(12) 0.0919(8) Uani 1 1 d . . .
C17 C 0.57546(5) 0.4982(2) 0.64738(12) 0.1053(10) Uani 1 1 d . . .
H17 H 0.5668 0.4725 0.6128 0.126 Uiso 1 1 calc R . .
C38 C 0.33340(5) 0.87492(15) 0.54693(10) 0.0694(6) Uani 1 1 d . . .
C22 C 0.50056(5) 0.45687(18) 0.61650(13) 0.1140(11) Uani 1 1 d . . .
H22 H 0.5147 0.4083 0.6073 0.137 Uiso 1 1 calc R . .
C18 C 0.55290(5) 0.52834(18) 0.67750(12) 0.0874(7) Uani 1 1 d . . .
C19 C 0.56636(5) 0.56337(18) 0.72723(11) 0.0848(7) Uani 1 1 d . . .
H19 H 0.5511 0.5835 0.7478 0.102 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co2 O4 2.0909(13) 6_565 ?
Co2 O4 2.0909(13) 4_656 ?
Co2 O1 2.0987(14) . ?
Co2 O1 2.0987(14) 7_666 ?
Co2 O7 2.2870(10) 5_666 ?
Co2 O7 2.2870(10) 3 ?
Co1 O2 2.0745(14) . ?
Co1 O3 2.0791(13) 6_565 ?
Co1 O6 2.1630(14) 3_545 ?
Co1 O8 2.2460(13) 3 ?
Co1 O7 2.2471(13) 3 ?
Co1 O5 2.3808(15) 3_545 ?
O7 C31 1.282(2) . ?
O7 Co1 2.2471(13) 3_445 ?
O7 Co2 2.2870(10) 3_445 ?
O4 C12 1.247(2) . ?
O4 Co2 2.0909(13) 4_646 ?
O8 C31 1.271(2) . ?
O8 Co1 2.2460(13) 3_445 ?
O1 C1 1.252(2) . ?
O6 C38 1.261(2) . ?
O6 Co1 2.1630(14) 3_455 ?
O3 C12 1.234(2) . ?
O3 Co1 2.0791(13) 6_566 ?
O2 C1 1.272(2) . ?
O5 C38 1.256(2) . ?
O5 Co1 2.3808(15) 3_455 ?
N1 C24 1.412(2) . ?
N1 C27 1.424(3) . ?
N1 C34 1.427(3) . ?
N2 C8 1.405(3) . ?
N2 C15 1.421(2) . ?
N2 C5 1.424(2) . ?
C11 C10 1.371(3) . ?
C11 C13 1.383(2) . ?
C11 C12 1.527(3) . ?
C33 C27 1.381(3) . ?
C33 C32 1.385(3) . ?
C34 C35 1.367(3) . ?
C34 C40 1.407(3) . ?
C27 C28 1.379(3) . ?
C24 C25 1.373(3) . ?
C24 C23 1.387(3) . ?
C8 C14 1.367(3) . ?
C8 C9 1.408(3) . ?
C35 C36 1.385(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.388(3) . ?
C2 C1 1.497(3) . ?
C37 C36 1.357(3) . ?
C37 C39 1.406(3) . ?
C37 C38 1.504(3) . ?
C7 C6 1.361(2) . ?
C32 C30 1.400(3) . ?
C5 C4 1.384(3) . ?
C5 C6 1.388(3) . ?
C29 C28 1.384(3) . ?
C29 C30 1.389(3) . ?
C15 C16 1.373(3) . ?
C15 C20 1.391(3) . ?
C13 C14 1.398(3) . ?
C39 C40 1.364(3) . ?
C25 C26 1.396(2) . ?
C10 C9 1.381(3) . ?
C30 C31 1.467(3) . ?
C26 C21 1.361(3) . ?
C23 C22 1.377(3) . ?
C4 C3 1.362(3) . ?
C16 C17 1.405(3) . ?
C20 C19 1.391(2) . ?
C21 C22 1.405(3) . ?
C21 C18 1.481(2) . ?
C17 C18 1.401(3) . ?
C18 C19 1.363(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co2 O4 180.000(1) 6_565 4_656 ?
O4 Co2 O1 89.16(7) 6_565 . ?
O4 Co2 O1 90.84(7) 4_656 . ?
O4 Co2 O1 90.84(7) 6_565 7_666 ?
O4 Co2 O1 89.16(7) 4_656 7_666 ?
O1 Co2 O1 180.000(1) . 7_666 ?
O4 Co2 O7 92.79(4) 6_565 5_666 ?
O4 Co2 O7 87.21(4) 4_656 5_666 ?
O1 Co2 O7 87.33(5) . 5_666 ?
O1 Co2 O7 92.67(5) 7_666 5_666 ?
O4 Co2 O7 87.21(4) 6_565 3 ?
O4 Co2 O7 92.79(4) 4_656 3 ?
O1 Co2 O7 92.67(5) . 3 ?
O1 Co2 O7 87.33(5) 7_666 3 ?
O7 Co2 O7 180.000(1) 5_666 3 ?
O2 Co1 O3 103.77(6) . 6_565 ?
O2 Co1 O6 92.68(6) . 3_545 ?
O3 Co1 O6 101.33(6) 6_565 3_545 ?
O2 Co1 O8 95.01(6) . 3 ?
O3 Co1 O8 151.99(6) 6_565 3 ?
O6 Co1 O8 98.31(5) 3_545 3 ?
O2 Co1 O7 99.99(5) . 3 ?
O3 Co1 O7 97.11(5) 6_565 3 ?
O6 Co1 O7 154.44(5) 3_545 3 ?
O8 Co1 O7 58.76(5) 3 3 ?
O2 Co1 O5 148.81(6) . 3_545 ?
O3 Co1 O5 92.19(5) 6_565 3_545 ?
O6 Co1 O5 57.57(5) 3_545 3_545 ?
O8 Co1 O5 81.68(5) 3 3_545 ?
O7 Co1 O5 104.47(5) 3 3_545 ?
C31 O7 Co1 90.64(12) . 3_445 ?
C31 O7 Co2 134.40(12) . 3_445 ?
Co1 O7 Co2 105.20(4) 3_445 3_445 ?
C12 O4 Co2 145.34(11) . 4_646 ?
C31 O8 Co1 90.98(11) . 3_445 ?
C1 O1 Co2 135.30(15) . . ?
C38 O6 Co1 95.38(12) . 3_455 ?
C12 O3 Co1 121.12(13) . 6_566 ?
C1 O2 Co1 131.65(14) . . ?
C38 O5 Co1 85.54(13) . 3_455 ?
C24 N1 C27 121.37(18) . . ?
C24 N1 C34 119.77(18) . . ?
C27 N1 C34 118.32(14) . . ?
C8 N2 C15 121.13(17) . . ?
C8 N2 C5 117.40(14) . . ?
C15 N2 C5 118.80(18) . . ?
C10 C11 C13 120.01(19) . . ?
C10 C11 C12 120.06(17) . . ?
C13 C11 C12 119.93(18) . . ?
C27 C33 C32 120.1(2) . . ?
C35 C34 C40 119.8(2) . . ?
C35 C34 N1 119.9(2) . . ?
C40 C34 N1 120.3(2) . . ?
C28 C27 C33 120.5(2) . . ?
C28 C27 N1 120.0(2) . . ?
C33 C27 N1 119.5(2) . . ?
C25 C24 C23 119.02(18) . . ?
C25 C24 N1 120.7(2) . . ?
C23 C24 N1 120.3(2) . . ?
O3 C12 O4 125.7(2) . . ?
O3 C12 C11 117.65(18) . . ?
O4 C12 C11 116.65(18) . . ?
C14 C8 N2 122.4(2) . . ?
C14 C8 C9 119.76(19) . . ?
N2 C8 C9 117.8(2) . . ?
C34 C35 C36 120.0(2) . . ?
C3 C2 C7 118.09(19) . . ?
C3 C2 C1 120.63(19) . . ?
C7 C2 C1 121.28(17) . . ?
C36 C37 C39 119.5(2) . . ?
C36 C37 C38 119.14(19) . . ?
C39 C37 C38 121.3(2) . . ?
C6 C7 C2 121.21(17) . . ?
C33 C32 C30 120.21(19) . . ?
C4 C5 C6 118.93(19) . . ?
C4 C5 N2 120.55(18) . . ?
C6 C5 N2 120.51(19) . . ?
C28 C29 C30 121.0(2) . . ?
C16 C15 C20 120.32(18) . . ?
C16 C15 N2 120.9(2) . . ?
C20 C15 N2 118.7(2) . . ?
C11 C13 C14 120.16(19) . . ?
C40 C39 C37 120.2(2) . . ?
C24 C25 C26 120.0(2) . . ?
C11 C10 C9 120.44(19) . . ?
C7 C6 C5 120.16(19) . . ?
C29 C30 C32 118.61(19) . . ?
C29 C30 C31 120.5(2) . . ?
C32 C30 C31 120.92(17) . . ?
O1 C1 O2 127.2(2) . . ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 115.4(2) . . ?
C10 C9 C8 119.7(2) . . ?
C21 C26 C25 122.3(2) . . ?
C27 C28 C29 119.6(2) . . ?
O8 C31 O7 119.46(17) . . ?
O8 C31 C30 120.48(17) . . ?
O7 C31 C30 120.06(19) . . ?
C37 C36 C35 120.8(2) . . ?
C22 C23 C24 120.1(2) . . ?
C3 C4 C5 120.40(19) . . ?
C15 C16 C17 120.3(2) . . ?
C39 C40 C34 119.6(2) . . ?
C19 C20 C15 118.3(2) . . ?
C4 C3 C2 121.2(2) . . ?
C8 C14 C13 119.82(18) . . ?
C26 C21 C22 116.94(18) . . ?
C26 C21 C18 122.2(2) . . ?
C22 C21 C18 120.9(2) . . ?
C18 C17 C16 119.7(3) . . ?
O5 C38 O6 121.50(19) . . ?
O5 C38 C37 120.2(2) . . ?
O6 C38 C37 118.26(19) . . ?
C23 C22 C21 121.6(2) . . ?
C19 C18 C17 118.37(19) . . ?
C19 C18 C21 121.9(2) . . ?
C17 C18 C21 119.6(3) . . ?
C18 C19 C20 122.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        75.95
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.032
####################################################################### 
# 
# 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_complex-2
_database_code_depnum_ccdc_archive 'CCDC 1435244'
_audit_update_record             
;
2015-11-05 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H48 Cd3 N4 O16'
_chemical_formula_sum            'C80 H48 Cd3 N4 O16'
_chemical_formula_weight         1658.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 '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                   26.9364(7)
_cell_length_b                   22.1231(4)
_cell_length_c                   26.0462(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.737(3)
_cell_angle_gamma                90.00
_cell_volume                     14609.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27696
_cell_measurement_theta_min      3.7
_cell_measurement_theta_max      73.3

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3312
_exptl_absorpt_coefficient_mu    3.759
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.3148
_exptl_absorpt_correction_T_max  0.6025
_exptl_absorpt_process_details   'Sphere (Rigaku CrystalClear)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD_Profile_fitting
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27696
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         73.34
_reflns_number_total             27696
_reflns_number_gt                15755
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27696
_refine_ls_number_parameters     928
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0826
_refine_ls_wR_factor_ref         0.2709
_refine_ls_wR_factor_gt          0.2405
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 -0.015 0.008 9451 2840 ' '
_platon_squeeze_details          
;
;

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
Cd2 Cd 0.25803(2) 0.639487(19) 0.54509(2) 0.05494(14) Uani 1 1 d . . .
Cd1 Cd 0.130160(19) 0.60138(2) 0.45634(2) 0.05721(15) Uani 1 1 d . . .
Cd3 Cd 0.39028(2) 0.61499(2) 0.63253(3) 0.06625(17) Uani 1 1 d . . .
C42 C 0.3534(4) 0.6069(4) 0.4707(3) 0.076(2) Uani 1 1 d . . .
O12 O 0.2798(2) 0.7905(2) 0.1099(2) 0.0670(13) Uani 1 1 d . . .
O6 O 0.1728(2) -0.1360(2) 0.0467(2) 0.0616(12) Uani 1 1 d . . .
O9 O 0.3410(2) 0.6485(2) 0.5408(2) 0.0651(13) Uani 1 1 d . . .
O7 O 0.2294(2) -0.2912(2) 0.4803(2) 0.0665(13) Uani 1 1 d . . .
O2 O 0.2381(3) 0.5552(2) 0.4908(2) 0.0814(16) Uani 1 1 d . . .
O16 O 0.3707(2) -0.0279(2) 0.1674(3) 0.0785(15) Uani 1 1 d . . .
O5 O 0.1147(2) -0.0632(2) 0.0347(2) 0.0687(13) Uani 1 1 d . . .
C2 C 0.2410(3) 0.4615(3) 0.4504(3) 0.0626(18) Uani 1 1 d . . .
O10 O 0.3946(2) 0.5694(2) 0.5505(2) 0.0776(15) Uani 1 1 d . . .
O11 O 0.3581(2) 0.8150(3) 0.1716(3) 0.0858(17) Uani 1 1 d . . .
O15 O 0.3000(3) -0.0701(2) 0.1121(3) 0.0856(17) Uani 1 1 d . . .
C41 C 0.3643(3) 0.6070(3) 0.5225(4) 0.069(2) Uani 1 1 d . . .
C30 C 0.1954(3) -0.2412(3) 0.3948(3) 0.0641(19) Uani 1 1 d . . .
O8 O 0.1641(3) -0.3349(2) 0.4115(2) 0.0820(16) Uani 1 1 d . . .
O1 O 0.1625(2) 0.5156(2) 0.4385(3) 0.0817(17) Uani 1 1 d . . .
C68 C 0.2780(3) 0.1205(3) 0.1870(4) 0.068(2) Uani 1 1 d . . .
H68 H 0.2923 0.1520 0.2125 0.082 Uiso 1 1 calc R . .
C52 C 0.3170(3) 0.7838(3) 0.1550(3) 0.0632(17) Uani 1 1 d . . .
C71 C 0.3223(4) -0.0256(3) 0.1420(4) 0.072(2) Uani 1 1 d . . .
C70 C 0.2881(3) 0.0257(3) 0.1450(3) 0.0611(17) Uani 1 1 d . . .
C37 C 0.1575(3) -0.1019(3) 0.1282(2) 0.0534(16) Uani 1 1 d . . .
N4 N 0.1927(3) 0.1708(3) 0.1583(4) 0.081(2) Uani 1 1 d . . .
C51 C 0.3128(3) 0.7334(3) 0.1907(3) 0.0638(18) Uani 1 1 d . . .
C4 C 0.2407(3) 0.3675(3) 0.4034(4) 0.068(2) Uani 1 1 d . . .
H4 H 0.2216 0.3359 0.3805 0.082 Uiso 1 1 calc R . .
C74 C 0.1384(3) 0.1598(3) 0.1424(4) 0.068(2) Uani 1 1 d . . .
C46 C 0.3027(4) 0.6437(3) 0.3734(4) 0.080(2) Uani 1 1 d . . .
H46 H 0.2799 0.6739 0.3519 0.096 Uiso 1 1 calc R . .
C1 C 0.2115(4) 0.5157(3) 0.4613(4) 0.072(2) Uani 1 1 d . . .
C3 C 0.2141(3) 0.4157(3) 0.4150(3) 0.0681(19) Uani 1 1 d . . .
H3 H 0.1768 0.4178 0.3988 0.082 Uiso 1 1 calc R . .
C40 C 0.1476(3) -0.0997(3) 0.0660(3) 0.0608(17) Uani 1 1 d . . .
C47 C 0.3182(4) 0.6461(3) 0.4291(3) 0.072(2) Uani 1 1 d . . .
H47 H 0.3037 0.6788 0.4430 0.087 Uiso 1 1 calc R . .
C31 C 0.1961(4) -0.2940(3) 0.4326(3) 0.067(2) Uani 1 1 d . . .
C36 C 0.1878(4) -0.1451(3) 0.1592(4) 0.078(2) Uani 1 1 d . . .
H36 H 0.2031 -0.1759 0.1439 0.094 Uiso 1 1 calc R . .
C67 C 0.2266(3) 0.1220(3) 0.1543(4) 0.0656(19) Uani 1 1 d . . .
C72 C 0.2377(3) 0.0303(3) 0.1121(4) 0.075(2) Uani 1 1 d . . .
H72 H 0.2232 -0.0004 0.0858 0.090 Uiso 1 1 calc R . .
C69 C 0.3092(3) 0.0727(3) 0.1828(4) 0.0695(19) Uani 1 1 d . . .
H69 H 0.3452 0.0713 0.2055 0.083 Uiso 1 1 calc R . .
C73 C 0.2063(3) 0.0787(4) 0.1157(4) 0.071(2) Uani 1 1 d . . .
H73 H 0.1710 0.0816 0.0914 0.085 Uiso 1 1 calc R . .
C64 C 0.2122(3) 0.2302(3) 0.1773(4) 0.072(2) Uani 1 1 d . . .
C5 C 0.2942(4) 0.3650(3) 0.4246(4) 0.080(3) Uani 1 1 d . . .
C38 C 0.1291(4) -0.0588(4) 0.1459(4) 0.083(3) Uani 1 1 d . . .
H38 H 0.1059 -0.0310 0.1217 0.099 Uiso 1 1 calc R . .
C34 C 0.1716(5) -0.1001(3) 0.2342(3) 0.092(3) Uani 1 1 d . . .
C29 C 0.1605(4) -0.2397(3) 0.3427(3) 0.073(2) Uani 1 1 d . . .
H29 H 0.1382 -0.2737 0.3297 0.088 Uiso 1 1 calc R . .
C18 C 0.2595(5) 0.1450(3) 0.3649(4) 0.091(3) Uani 1 1 d . . .
N3 N 0.3025(4) 0.5883(3) 0.2907(3) 0.093(3) Uani 1 1 d . . .
C45 C 0.3210(4) 0.5953(3) 0.3480(4) 0.080(3) Uani 1 1 d . . .
C48 C 0.3059(4) 0.6360(3) 0.2565(3) 0.079(2) Uani 1 1 d . . .
C7 C 0.2952(3) 0.4585(3) 0.4717(4) 0.073(2) Uani 1 1 d . . .
H7 H 0.3142 0.4895 0.4955 0.087 Uiso 1 1 calc R . .
C50 C 0.2713(4) 0.6925(4) 0.1729(4) 0.087(3) Uani 1 1 d . . .
H50 H 0.2450 0.6972 0.1381 0.104 Uiso 1 1 calc R . .
C49 C 0.2688(5) 0.6431(4) 0.2075(4) 0.099(3) Uani 1 1 d . . .
H49 H 0.2404 0.6152 0.1956 0.119 Uiso 1 1 calc R . .
C55 C 0.2856(4) 0.5285(3) 0.2693(4) 0.084(3) Uani 1 1 d . . .
C35 C 0.1958(4) -0.1427(3) 0.2129(3) 0.081(3) Uani 1 1 d . . .
H35 H 0.2186 -0.1713 0.2366 0.097 Uiso 1 1 calc R . .
N2 N 0.1842(4) -0.0931(3) 0.2936(3) 0.105(3) Uani 1 1 d . . .
C53 C 0.3502(4) 0.7246(4) 0.2399(4) 0.078(2) Uani 1 1 d . . .
H53 H 0.3791 0.7520 0.2516 0.094 Uiso 1 1 calc R . .
C58 C 0.2575(4) 0.4106(3) 0.2319(4) 0.079(2) Uani 1 1 d . . .
C44 C 0.3568(4) 0.5554(4) 0.3827(4) 0.084(3) Uani 1 1 d . . .
H44 H 0.3710 0.5239 0.3671 0.101 Uiso 1 1 calc R . .
C6 C 0.3222(3) 0.4117(3) 0.4592(4) 0.083(3) Uani 1 1 d . . .
H6 H 0.3596 0.4106 0.4738 0.100 Uiso 1 1 calc R . .
C24 C 0.2068(6) -0.0343(3) 0.3141(3) 0.107(4) Uani 1 1 d . . .
C20 C 0.2878(4) 0.2402(4) 0.3418(5) 0.095(3) Uani 1 1 d . . .
H20 H 0.2954 0.2656 0.3160 0.114 Uiso 1 1 calc R . .
C33 C 0.2249(5) -0.1443(4) 0.3788(4) 0.093(3) Uani 1 1 d . . .
H33 H 0.2472 -0.1104 0.3920 0.111 Uiso 1 1 calc R . .
C15 C 0.2975(4) 0.2603(3) 0.3911(5) 0.095(3) Uani 1 1 d . . .
N1 N 0.3218(3) 0.3182(3) 0.4093(5) 0.121(4) Uani 1 1 d . . .
C32 C 0.2288(4) -0.1938(3) 0.4124(4) 0.081(2) Uani 1 1 d . . .
H32 H 0.2548 -0.1945 0.4478 0.097 Uiso 1 1 calc R . .
C57 C 0.2445(3) 0.4350(3) 0.2743(3) 0.0681(19) Uani 1 1 d . . .
H57 H 0.2242 0.4117 0.2906 0.082 Uiso 1 1 calc R . .
C61 C 0.2433(3) 0.3474(3) 0.2149(4) 0.071(2) Uani 1 1 d . . .
C56 C 0.2605(4) 0.4928(3) 0.2938(4) 0.088(3) Uani 1 1 d . . .
H56 H 0.2534 0.5070 0.3250 0.105 Uiso 1 1 calc R . .
C23 C 0.2357(5) -0.0028(4) 0.2894(4) 0.105(4) Uani 1 1 d . . .
H23 H 0.2441 -0.0201 0.2600 0.126 Uiso 1 1 calc R . .
C39 C 0.1370(5) -0.0594(3) 0.2013(4) 0.096(3) Uani 1 1 d . . .
H39 H 0.1186 -0.0318 0.2163 0.115 Uiso 1 1 calc R . .
C43 C 0.3721(4) 0.5595(4) 0.4379(4) 0.086(3) Uani 1 1 d . . .
H43 H 0.3968 0.5303 0.4583 0.103 Uiso 1 1 calc R . .
C75 C 0.1170(3) 0.1105(3) 0.1598(4) 0.077(2) Uani 1 1 d . . .
H75 H 0.1401 0.0827 0.1843 0.093 Uiso 1 1 calc R . .
C63 C 0.1863(4) 0.2618(4) 0.2091(5) 0.097(3) Uani 1 1 d . . .
H63 H 0.1589 0.2428 0.2185 0.116 Uiso 1 1 calc R . .
C80 C 0.1036(3) 0.2002(4) 0.1063(4) 0.080(2) Uani 1 1 d . . .
H80 H 0.1173 0.2347 0.0939 0.097 Uiso 1 1 calc R . .
C27 C 0.1897(5) -0.1437(3) 0.3273(3) 0.093(3) Uani 1 1 d . . .
C65 C 0.2502(4) 0.2596(4) 0.1628(5) 0.098(3) Uani 1 1 d . . .
H65 H 0.2662 0.2404 0.1396 0.118 Uiso 1 1 calc R . .
C62 C 0.2016(4) 0.3201(4) 0.2259(4) 0.094(3) Uani 1 1 d . . .
H62 H 0.1832 0.3420 0.2452 0.113 Uiso 1 1 calc R . .
C25 C 0.1903(6) -0.0078(4) 0.3530(4) 0.119(5) Uani 1 1 d . . .
H25 H 0.1667 -0.0283 0.3671 0.142 Uiso 1 1 calc R . .
C54 C 0.3481(4) 0.6761(4) 0.2747(4) 0.082(2) Uani 1 1 d . . .
H54 H 0.3747 0.6711 0.3093 0.099 Uiso 1 1 calc R . .
C16 C 0.2853(6) 0.2252(4) 0.4313(6) 0.125(5) Uani 1 1 d . . .
H16 H 0.2898 0.2407 0.4666 0.150 Uiso 1 1 calc R . .
C28 C 0.1560(5) -0.1920(4) 0.3085(4) 0.099(3) Uani 1 1 d . . .
H28 H 0.1306 -0.1919 0.2728 0.119 Uiso 1 1 calc R . .
C60 C 0.2975(6) 0.5057(4) 0.2264(5) 0.127(5) Uani 1 1 d . . .
H60 H 0.3157 0.5304 0.2087 0.152 Uiso 1 1 calc R . .
C17 C 0.2663(6) 0.1668(4) 0.4160(5) 0.130(5) Uani 1 1 d . . .
H17 H 0.2580 0.1417 0.4416 0.156 Uiso 1 1 calc R . .
C59 C 0.2838(6) 0.4482(4) 0.2081(5) 0.123(5) Uani 1 1 d . . .
H59 H 0.2928 0.4338 0.1780 0.148 Uiso 1 1 calc R . .
C19 C 0.2668(5) 0.1838(4) 0.3253(5) 0.102(4) Uani 1 1 d . . .
H19 H 0.2577 0.1715 0.2883 0.123 Uiso 1 1 calc R . .
C21 C 0.2401(5) 0.0826(3) 0.3483(4) 0.093(3) Uani 1 1 d . . .
O14 O -0.0467(2) 0.0829(2) 0.1031(2) 0.0699(13) Uani 1 1 d . . .
O13 O -0.0575(2) 0.1647(2) 0.0528(3) 0.0778(15) Uani 1 1 d . . .
O3 O 0.5163(3) 0.4031(4) 0.3378(3) 0.110(2) Uani 1 1 d . . .
C78 C -0.0288(3) 0.1301(3) 0.0863(2) 0.0622(18) Uani 1 1 d . . .
C77 C 0.0290(3) 0.1398(3) 0.1062(3) 0.065(2) Uani 1 1 d . . .
C76 C 0.0652(3) 0.1005(3) 0.1436(3) 0.0662(18) Uani 1 1 d . . .
H76 H 0.0523 0.0664 0.1574 0.079 Uiso 1 1 calc R . .
O4 O 0.5457(3) 0.3186(3) 0.3793(4) 0.123(3) Uani 1 1 d . . .
C79 C 0.0504(4) 0.1909(4) 0.0887(4) 0.078(2) Uani 1 1 d . . .
H79 H 0.0275 0.2190 0.0645 0.094 Uiso 1 1 calc R . .
C8 C 0.5090(4) 0.3570(5) 0.3620(5) 0.095(3) Uani 1 1 d . . .
C12 C 0.3680(4) 0.3299(4) 0.3958(6) 0.104(4) Uani 1 1 d . . .
C66 C 0.2650(5) 0.3166(4) 0.1817(5) 0.104(4) Uani 1 1 d . . .
H66 H 0.2916 0.3361 0.1714 0.125 Uiso 1 1 calc R . .
C10 C 0.4191(4) 0.3915(4) 0.3568(5) 0.091(3) Uani 1 1 d . . .
H10 H 0.4229 0.4272 0.3382 0.110 Uiso 1 1 calc R . .
C11 C 0.3738(3) 0.3815(4) 0.3704(5) 0.095(3) Uani 1 1 d . . .
H11 H 0.3468 0.4113 0.3617 0.114 Uiso 1 1 calc R . .
C26 C 0.2091(6) 0.0509(4) 0.3719(4) 0.118(5) Uani 1 1 d . . .
H26 H 0.2002 0.0686 0.4009 0.141 Uiso 1 1 calc R . .
C22 C 0.2526(5) 0.0543(4) 0.3074(5) 0.102(3) Uani 1 1 d . . .
H22 H 0.2739 0.0752 0.2907 0.123 Uiso 1 1 calc R . .
C14 C 0.4508(5) 0.2938(4) 0.3950(8) 0.151(7) Uani 1 1 d . . .
H14 H 0.4761 0.2622 0.4024 0.182 Uiso 1 1 calc R . .
C13 C 0.4070(5) 0.2856(4) 0.4075(8) 0.150(7) Uani 1 1 d . . .
H13 H 0.4025 0.2492 0.4246 0.180 Uiso 1 1 calc R . .
C9 C 0.4602(4) 0.3460(5) 0.3718(5) 0.097(3) 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
Cd2 O7 2.218(5) 1_565 ?
Cd2 O12 2.219(5) 4_576 ?
Cd2 O9 2.285(5) . ?
Cd2 O2 2.291(5) . ?
Cd2 O6 2.311(5) 4_566 ?
Cd2 O15 2.312(6) 4_566 ?
Cd1 O1 2.202(5) . ?
Cd1 O8 2.215(5) 1_565 ?
Cd1 O14 2.296(5) 2 ?
Cd1 O13 2.353(5) 2 ?
Cd1 O6 2.370(5) 4_566 ?
Cd1 O5 2.372(5) 4_566 ?
Cd1 C78 2.655(8) 2 ?
Cd1 C40 2.734(7) 4_566 ?
Cd3 O11 2.189(6) 4_576 ?
Cd3 O16 2.267(5) 4_566 ?
Cd3 O4 2.364(7) 3_666 ?
Cd3 O10 2.401(6) . ?
Cd3 O3 2.403(8) 3_666 ?
Cd3 O9 2.424(6) . ?
Cd3 O15 2.511(6) 4_566 ?
Cd3 C41 2.716(9) . ?
Cd3 C8 2.740(10) 3_666 ?
C42 C41 1.280(11) . ?
C42 C47 1.461(13) . ?
C42 C43 1.542(11) . ?
O12 C52 1.269(9) . ?
O12 Cd2 2.219(5) 4_575 ?
O6 C40 1.261(9) . ?
O6 Cd2 2.311(5) 4_565 ?
O6 Cd1 2.370(5) 4_565 ?
O9 C41 1.290(9) . ?
O7 C31 1.263(10) . ?
O7 Cd2 2.218(5) 1_545 ?
O2 C1 1.224(10) . ?
O16 C71 1.247(10) . ?
O16 Cd3 2.267(5) 4_565 ?
O5 C40 1.271(9) . ?
O5 Cd1 2.372(5) 4_565 ?
C2 C7 1.377(11) . ?
C2 C3 1.396(10) . ?
C2 C1 1.518(10) . ?
O10 C41 1.219(10) . ?
O11 C52 1.251(9) . ?
O11 Cd3 2.189(6) 4_575 ?
O15 C71 1.274(10) . ?
O15 Cd2 2.312(6) 4_565 ?
O15 Cd3 2.511(6) 4_565 ?
C30 C32 1.356(11) . ?
C30 C29 1.366(11) . ?
C30 C31 1.524(9) . ?
O8 C31 1.241(9) . ?
O8 Cd1 2.215(5) 1_545 ?
O1 C1 1.250(11) . ?
C68 C67 1.360(12) . ?
C68 C69 1.379(10) . ?
C52 C51 1.481(9) . ?
C71 C70 1.480(10) . ?
C70 C72 1.344(12) . ?
C70 C69 1.412(10) . ?
C37 C36 1.335(11) . ?
C37 C38 1.394(10) . ?
C37 C40 1.552(8) . ?
N4 C74 1.401(9) . ?
N4 C67 1.439(9) . ?
N4 C64 1.439(9) . ?
C51 C53 1.349(12) . ?
C51 C50 1.390(12) . ?
C4 C5 1.361(12) . ?
C4 C3 1.373(10) . ?
C74 C75 1.380(11) . ?
C74 C80 1.401(12) . ?
C46 C47 1.367(12) . ?
C46 C45 1.434(11) . ?
C40 Cd1 2.734(7) 4_565 ?
C36 C35 1.345(12) . ?
C67 C73 1.364(11) . ?
C72 C73 1.386(11) . ?
C64 C65 1.371(11) . ?
C64 C63 1.432(12) . ?
C5 N1 1.409(9) . ?
C5 C6 1.410(11) . ?
C38 C39 1.385(11) . ?
C34 C35 1.366(12) . ?
C34 C39 1.369(14) . ?
C34 N2 1.476(10) . ?
C29 C28 1.361(11) . ?
C18 C17 1.369(14) . ?
C18 C19 1.407(13) . ?
C18 C21 1.486(11) . ?
N3 C48 1.403(9) . ?
N3 C45 1.412(11) . ?
N3 C55 1.448(10) . ?
C45 C44 1.391(13) . ?
C48 C49 1.339(14) . ?
C48 C54 1.394(13) . ?
C7 C6 1.366(10) . ?
C50 C49 1.433(12) . ?
C55 C56 1.334(12) . ?
C55 C60 1.359(13) . ?
N2 C27 1.399(10) . ?
N2 C24 1.457(11) . ?
C53 C54 1.419(11) . ?
C58 C59 1.368(12) . ?
C58 C57 1.376(11) . ?
C58 C61 1.477(10) . ?
C44 C43 1.360(13) . ?
C24 C23 1.357(15) . ?
C24 C25 1.369(13) . ?
C20 C15 1.299(15) . ?
C20 C19 1.377(12) . ?
C33 C27 1.355(14) . ?
C33 C32 1.383(11) . ?
C15 C16 1.430(15) . ?
C15 N1 1.443(11) . ?
N1 C12 1.425(11) . ?
C57 C56 1.389(11) . ?
C61 C66 1.377(11) . ?
C61 C62 1.387(12) . ?
C23 C22 1.369(13) . ?
C75 C76 1.334(11) . ?
C63 C62 1.381(12) . ?
C80 C79 1.366(12) . ?
C27 C28 1.381(14) . ?
C65 C66 1.363(12) . ?
C25 C26 1.421(11) . ?
C16 C17 1.396(12) . ?
C60 C59 1.365(12) . ?
C21 C22 1.372(13) . ?
C21 C26 1.385(13) . ?
O14 C78 1.288(9) . ?
O14 Cd1 2.296(5) 2_545 ?
O13 C78 1.221(9) . ?
O13 Cd1 2.353(5) 2_545 ?
O3 C8 1.249(13) . ?
O3 Cd3 2.403(7) 3_666 ?
C78 C77 1.479(11) . ?
C78 Cd1 2.655(8) 2_545 ?
C77 C79 1.411(10) . ?
C77 C76 1.421(11) . ?
O4 C8 1.266(13) . ?
O4 Cd3 2.364(7) 3_666 ?
C8 C9 1.441(13) . ?
C8 Cd3 2.740(10) 3_666 ?
C12 C11 1.356(14) . ?
C12 C13 1.393(13) . ?
C10 C11 1.399(12) . ?
C10 C9 1.448(14) . ?
C14 C13 1.336(14) . ?
C14 C9 1.367(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd2 O12 91.77(19) 1_565 4_576 ?
O7 Cd2 O9 89.8(2) 1_565 . ?
O12 Cd2 O9 87.94(18) 4_576 . ?
O7 Cd2 O2 98.3(2) 1_565 . ?
O12 Cd2 O2 169.7(2) 4_576 . ?
O9 Cd2 O2 94.04(19) . . ?
O7 Cd2 O6 86.80(19) 1_565 4_566 ?
O12 Cd2 O6 91.08(19) 4_576 4_566 ?
O9 Cd2 O6 176.46(17) . 4_566 ?
O2 Cd2 O6 87.5(2) . 4_566 ?
O7 Cd2 O15 171.6(2) 1_565 4_566 ?
O12 Cd2 O15 87.3(2) 4_576 4_566 ?
O9 Cd2 O15 81.8(2) . 4_566 ?
O2 Cd2 O15 83.0(2) . 4_566 ?
O6 Cd2 O15 101.54(19) 4_566 4_566 ?
O1 Cd1 O8 100.0(2) . 1_565 ?
O1 Cd1 O14 94.1(2) . 2 ?
O8 Cd1 O14 104.0(2) 1_565 2 ?
O1 Cd1 O13 150.1(2) . 2 ?
O8 Cd1 O13 92.5(2) 1_565 2 ?
O14 Cd1 O13 56.39(19) 2 2 ?
O1 Cd1 O6 113.2(2) . 4_566 ?
O8 Cd1 O6 99.73(19) 1_565 4_566 ?
O14 Cd1 O6 139.77(18) 2 4_566 ?
O13 Cd1 O6 90.90(19) 2 4_566 ?
O1 Cd1 O5 94.1(2) . 4_566 ?
O8 Cd1 O5 154.6(2) 1_565 4_566 ?
O14 Cd1 O5 95.79(19) 2 4_566 ?
O13 Cd1 O5 85.3(2) 2 4_566 ?
O6 Cd1 O5 55.11(17) 4_566 4_566 ?
O1 Cd1 C78 122.9(2) . 2 ?
O8 Cd1 C78 100.2(2) 1_565 2 ?
O14 Cd1 C78 29.03(19) 2 2 ?
O13 Cd1 C78 27.4(2) 2 2 ?
O6 Cd1 C78 115.04(19) 4_566 2 ?
O5 Cd1 C78 89.5(2) 4_566 2 ?
O1 Cd1 C40 105.6(2) . 4_566 ?
O8 Cd1 C40 127.1(2) 1_565 4_566 ?
O14 Cd1 C40 119.1(2) 2 4_566 ?
O13 Cd1 C40 87.6(2) 2 4_566 ?
O6 Cd1 C40 27.4(2) 4_566 4_566 ?
O5 Cd1 C40 27.7(2) 4_566 4_566 ?
C78 Cd1 C40 103.3(2) 2 4_566 ?
O11 Cd3 O16 103.5(2) 4_576 4_566 ?
O11 Cd3 O4 92.4(2) 4_576 3_666 ?
O16 Cd3 O4 149.2(3) 4_566 3_666 ?
O11 Cd3 O10 149.1(2) 4_576 . ?
O16 Cd3 O10 95.0(2) 4_566 . ?
O4 Cd3 O10 83.6(2) 3_666 . ?
O11 Cd3 O3 120.3(2) 4_576 3_666 ?
O16 Cd3 O3 95.2(3) 4_566 3_666 ?
O4 Cd3 O3 54.2(3) 3_666 3_666 ?
O10 Cd3 O3 81.7(2) . 3_666 ?
O11 Cd3 O9 94.1(2) 4_576 . ?
O16 Cd3 O9 122.1(2) 4_566 . ?
O4 Cd3 O9 82.0(3) 3_666 . ?
O10 Cd3 O9 54.99(18) . . ?
O3 Cd3 O9 122.2(2) 3_666 . ?
O11 Cd3 O15 82.6(2) 4_576 4_566 ?
O16 Cd3 O15 53.8(2) 4_566 4_566 ?
O4 Cd3 O15 156.2(3) 3_666 4_566 ?
O10 Cd3 O15 88.8(2) . 4_566 ?
O3 Cd3 O15 146.7(3) 3_666 4_566 ?
O9 Cd3 O15 75.15(19) . 4_566 ?
O11 Cd3 C41 122.4(3) 4_576 . ?
O16 Cd3 C41 110.8(2) 4_566 . ?
O4 Cd3 C41 80.9(3) 3_666 . ?
O10 Cd3 C41 26.7(2) . . ?
O3 Cd3 C41 101.3(3) 3_666 . ?
O9 Cd3 C41 28.4(2) . . ?
O15 Cd3 C41 82.2(2) 4_566 . ?
O11 Cd3 C8 110.9(3) 4_576 3_666 ?
O16 Cd3 C8 122.1(3) 4_566 3_666 ?
O4 Cd3 C8 27.5(3) 3_666 3_666 ?
O10 Cd3 C8 78.2(3) . 3_666 ?
O3 Cd3 C8 27.1(3) 3_666 3_666 ?
O9 Cd3 C8 100.6(3) . 3_666 ?
O15 Cd3 C8 166.2(3) 4_566 3_666 ?
C41 Cd3 C8 88.1(3) . 3_666 ?
C41 C42 C47 130.0(8) . . ?
C41 C42 C43 125.7(9) . . ?
C47 C42 C43 104.1(7) . . ?
C52 O12 Cd2 135.2(5) . 4_575 ?
C40 O6 Cd2 134.4(4) . 4_565 ?
C40 O6 Cd1 92.5(4) . 4_565 ?
Cd2 O6 Cd1 98.31(17) 4_565 4_565 ?
C41 O9 Cd2 124.1(4) . . ?
C41 O9 Cd3 88.5(5) . . ?
Cd2 O9 Cd3 98.25(18) . . ?
C31 O7 Cd2 131.4(4) . 1_545 ?
C1 O2 Cd2 159.2(6) . . ?
C71 O16 Cd3 99.5(5) . 4_565 ?
C40 O5 Cd1 92.2(4) . 4_565 ?
C7 C2 C3 118.4(7) . . ?
C7 C2 C1 120.9(7) . . ?
C3 C2 C1 120.5(7) . . ?
C41 O10 Cd3 91.2(5) . . ?
C52 O11 Cd3 132.3(5) . 4_575 ?
C71 O15 Cd2 170.0(6) . 4_565 ?
C71 O15 Cd3 87.3(5) . 4_565 ?
Cd2 O15 Cd3 95.13(19) 4_565 4_565 ?
O10 C41 C42 119.8(8) . . ?
O10 C41 O9 125.2(8) . . ?
C42 C41 O9 115.0(8) . . ?
O10 C41 Cd3 62.1(5) . . ?
C42 C41 Cd3 176.1(6) . . ?
O9 C41 Cd3 63.2(4) . . ?
C32 C30 C29 118.2(7) . . ?
C32 C30 C31 120.8(7) . . ?
C29 C30 C31 121.0(7) . . ?
C31 O8 Cd1 125.3(5) . 1_545 ?
C1 O1 Cd1 109.1(5) . . ?
C67 C68 C69 119.2(7) . . ?
O11 C52 O12 125.8(7) . . ?
O11 C52 C51 116.3(7) . . ?
O12 C52 C51 117.8(7) . . ?
O16 C71 O15 119.0(7) . . ?
O16 C71 C70 124.1(7) . . ?
O15 C71 C70 116.9(8) . . ?
C72 C70 C69 118.1(7) . . ?
C72 C70 C71 122.5(7) . . ?
C69 C70 C71 119.3(7) . . ?
C36 C37 C38 125.6(6) . . ?
C36 C37 C40 120.4(6) . . ?
C38 C37 C40 113.8(7) . . ?
C74 N4 C67 118.3(6) . . ?
C74 N4 C64 118.9(6) . . ?
C67 N4 C64 122.8(6) . . ?
C53 C51 C50 118.9(7) . . ?
C53 C51 C52 120.8(8) . . ?
C50 C51 C52 120.2(7) . . ?
C5 C4 C3 120.2(7) . . ?
C75 C74 C80 117.8(7) . . ?
C75 C74 N4 123.3(8) . . ?
C80 C74 N4 118.9(7) . . ?
C47 C46 C45 119.3(9) . . ?
O2 C1 O1 126.8(8) . . ?
O2 C1 C2 116.7(8) . . ?
O1 C1 C2 116.5(7) . . ?
C4 C3 C2 121.0(7) . . ?
O6 C40 O5 120.1(7) . . ?
O6 C40 C37 118.1(7) . . ?
O5 C40 C37 121.7(6) . . ?
O6 C40 Cd1 60.0(4) . 4_565 ?
O5 C40 Cd1 60.1(4) . 4_565 ?
C37 C40 Cd1 177.4(4) . 4_565 ?
C46 C47 C42 130.8(8) . . ?
O8 C31 O7 128.9(7) . . ?
O8 C31 C30 114.6(8) . . ?
O7 C31 C30 116.4(6) . . ?
C37 C36 C35 116.8(8) . . ?
C68 C67 C73 121.0(7) . . ?
C68 C67 N4 120.6(7) . . ?
C73 C67 N4 118.4(7) . . ?
C70 C72 C73 121.5(8) . . ?
C68 C69 C70 120.6(8) . . ?
C67 C73 C72 119.4(7) . . ?
C65 C64 C63 119.0(7) . . ?
C65 C64 N4 123.9(7) . . ?
C63 C64 N4 116.8(7) . . ?
C4 C5 N1 120.3(8) . . ?
C4 C5 C6 119.5(7) . . ?
N1 C5 C6 120.0(8) . . ?
C39 C38 C37 115.4(8) . . ?
C35 C34 C39 121.1(8) . . ?
C35 C34 N2 121.8(9) . . ?
C39 C34 N2 117.0(8) . . ?
C28 C29 C30 123.3(8) . . ?
C17 C18 C19 119.4(8) . . ?
C17 C18 C21 122.0(8) . . ?
C19 C18 C21 118.4(9) . . ?
C48 N3 C45 120.8(7) . . ?
C48 N3 C55 121.5(8) . . ?
C45 N3 C55 117.3(6) . . ?
C44 C45 N3 122.5(8) . . ?
C44 C45 C46 116.4(8) . . ?
N3 C45 C46 121.1(9) . . ?
C49 C48 C54 120.6(7) . . ?
C49 C48 N3 120.4(9) . . ?
C54 C48 N3 119.0(9) . . ?
C6 C7 C2 121.1(7) . . ?
C51 C50 C49 119.3(9) . . ?
C48 C49 C50 120.8(9) . . ?
C56 C55 C60 118.1(8) . . ?
C56 C55 N3 120.1(8) . . ?
C60 C55 N3 121.6(8) . . ?
C36 C35 C34 121.3(9) . . ?
C27 N2 C24 122.8(8) . . ?
C27 N2 C34 120.8(6) . . ?
C24 N2 C34 113.4(6) . . ?
C51 C53 C54 122.4(9) . . ?
C59 C58 C57 115.8(7) . . ?
C59 C58 C61 124.1(8) . . ?
C57 C58 C61 120.0(7) . . ?
C43 C44 C45 122.9(8) . . ?
C7 C6 C5 119.7(8) . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 N2 121.4(8) . . ?
C25 C24 N2 116.9(10) . . ?
C15 C20 C19 122.9(9) . . ?
C27 C33 C32 120.9(8) . . ?
C20 C15 C16 121.2(8) . . ?
C20 C15 N1 123.1(10) . . ?
C16 C15 N1 115.6(10) . . ?
C5 N1 C12 121.6(6) . . ?
C5 N1 C15 121.4(7) . . ?
C12 N1 C15 114.6(7) . . ?
C30 C32 C33 119.8(9) . . ?
C58 C57 C56 121.6(7) . . ?
C66 C61 C62 117.3(7) . . ?
C66 C61 C58 122.3(7) . . ?
C62 C61 C58 119.7(7) . . ?
C55 C56 C57 120.9(8) . . ?
C24 C23 C22 119.4(9) . . ?
C34 C39 C38 119.4(8) . . ?
C44 C43 C42 126.3(9) . . ?
C76 C75 C74 122.4(8) . . ?
C62 C63 C64 119.1(8) . . ?
C79 C80 C74 121.1(8) . . ?
C33 C27 C28 119.9(7) . . ?
C33 C27 N2 121.4(8) . . ?
C28 C27 N2 118.6(9) . . ?
C66 C65 C64 119.5(8) . . ?
C63 C62 C61 121.2(8) . . ?
C24 C25 C26 118.8(10) . . ?
C48 C54 C53 118.0(9) . . ?
C17 C16 C15 116.5(10) . . ?
C29 C28 C27 117.7(9) . . ?
C55 C60 C59 121.5(9) . . ?
C18 C17 C16 121.3(10) . . ?
C60 C59 C58 121.9(9) . . ?
C20 C19 C18 118.0(10) . . ?
C22 C21 C26 117.1(8) . . ?
C22 C21 C18 119.8(8) . . ?
C26 C21 C18 123.1(8) . . ?
C78 O14 Cd1 91.1(4) . 2_545 ?
C78 O13 Cd1 90.2(5) . 2_545 ?
C8 O3 Cd3 91.7(7) . 3_666 ?
O13 C78 O14 122.1(7) . . ?
O13 C78 C77 119.8(7) . . ?
O14 C78 C77 117.9(6) . . ?
O13 C78 Cd1 62.4(4) . 2_545 ?
O14 C78 Cd1 59.8(4) . 2_545 ?
C77 C78 Cd1 173.0(5) . 2_545 ?
C79 C77 C76 116.8(7) . . ?
C79 C77 C78 119.9(7) . . ?
C76 C77 C78 123.3(6) . . ?
C75 C76 C77 121.2(7) . . ?
C8 O4 Cd3 93.0(6) . 3_666 ?
C80 C79 C77 120.7(8) . . ?
O3 C8 O4 119.3(10) . . ?
O3 C8 C9 122.4(11) . . ?
O4 C8 C9 118.2(11) . . ?
O3 C8 Cd3 61.2(5) . 3_666 ?
O4 C8 Cd3 59.5(5) . 3_666 ?
C9 C8 Cd3 167.2(9) . 3_666 ?
C11 C12 C13 119.7(9) . . ?
C11 C12 N1 121.9(9) . . ?
C13 C12 N1 118.4(9) . . ?
C65 C66 C61 123.5(9) . . ?
C11 C10 C9 118.4(9) . . ?
C12 C11 C10 120.7(9) . . ?
C21 C26 C25 120.5(8) . . ?
C23 C22 C21 123.2(10) . . ?
C13 C14 C9 122.1(10) . . ?
C14 C13 C12 121.0(10) . . ?
C14 C9 C8 122.5(11) . . ?
C14 C9 C10 117.9(9) . . ?
C8 C9 C10 119.6(10) . . ?

_diffrn_measured_fraction_theta_max 0.943
_diffrn_reflns_theta_full        73.34
_diffrn_measured_fraction_theta_full 0.943
_refine_diff_density_max         3.131
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.106
