# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_090823e

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H70 Cd2 N10 O14, C3 H7 N O '
_chemical_formula_sum            'C83 H77 Cd2 N11 O15'
_chemical_formula_weight         1693.36

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   'P2(1)/c  '
_symmetry_space_group_name_hall  '-P 2ybc  '

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

_cell_length_a                   10.4759(11)
_cell_length_b                   33.017(3)
_cell_length_c                   28.548(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2880(10)
_cell_angle_gamma                90.00
_cell_volume                     9794.6(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7190
_cell_measurement_theta_min      2.246
_cell_measurement_theta_max      21.064

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49421
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1036
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.02
_reflns_number_total             17275
_reflns_number_gt                8939
_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    '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           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0639P)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         17275
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1513
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
O10 O -0.1580(4) 0.30347(14) -0.25831(14) 0.0810(14) Uani 1 1 d . . .
O11 O 0.0157(5) 0.34083(14) -0.24488(14) 0.0784(14) Uani 1 1 d . . .
C36 C -0.0704(7) 0.3190(2) -0.2308(2) 0.072(2) Uani 1 1 d . . .
C39 C -0.0664(7) 0.3125(2) -0.1789(2) 0.0684(19) Uani 1 1 d . . .
C38 C 0.0203(7) 0.3356(2) -0.1457(2) 0.071(2) Uani 1 1 d . . .
C37 C 0.0182(7) 0.3321(2) -0.0970(2) 0.071(2) Uani 1 1 d . . .
Cd1 Cd 0.09464(4) 0.412821(13) 0.196757(14) 0.04937(14) Uani 1 1 d . . .
Cd2 Cd 0.91729(4) 0.344891(13) 0.674903(15) 0.05236(15) Uani 1 1 d . . .
N1 N -0.0117(4) 0.46439(14) 0.22549(17) 0.0581(14) Uani 1 1 d . . .
N2 N -0.0949(5) 0.50422(16) 0.2752(2) 0.0701(16) Uani 1 1 d . . .
N3 N -0.7546(4) 0.53396(14) 0.30935(19) 0.0619(14) Uani 1 1 d . . .
N4 N -0.8441(4) 0.59389(14) 0.30566(16) 0.0562(13) Uani 1 1 d . . .
N5 N 1.0248(5) 0.29104(14) 0.65116(17) 0.0603(14) Uani 1 1 d . . .
N6 N 1.1408(4) 0.23531(14) 0.65674(18) 0.0548(13) Uani 1 1 d . . .
N7 N 1.8392(5) 0.19278(15) 0.67221(19) 0.0639(14) Uani 1 1 d . . .
N8 N 1.9614(4) 0.14187(14) 0.69801(17) 0.0547(13) Uani 1 1 d . . .
N9 N 0.4863(7) 0.4578(2) 0.1855(3) 0.114(2) Uani 1 1 d . . .
N10 N 1.304(2) 0.3585(6) 0.6510(8) 0.127(7) Uani 0.414(6) 1 d P A 1
N10' N 1.1775(16) 0.3747(4) 0.5881(6) 0.134(5) Uani 0.586(6) 1 d P A 2
N11 N 0.3292(11) 0.2374(4) 0.3422(4) 0.198(5) Uani 1 1 d . . .
O1 O 0.2623(4) 0.37608(12) 0.23437(14) 0.0666(12) Uani 1 1 d . . .
O2 O 0.1614(5) 0.40008(14) 0.29159(15) 0.0841(15) Uani 1 1 d . . .
O3 O 0.8165(4) 0.36554(13) 0.59037(14) 0.0744(13) Uani 1 1 d . . .
O4 O 0.7333(4) 0.31888(12) 0.63103(14) 0.0667(12) Uani 1 1 d . . .
O5 O 0.2632(4) 0.39713(14) 0.37597(14) 0.0783(14) Uani 1 1 d . . .
H5 H 0.2059 0.3983 0.3536 0.117 Uiso 1 1 calc R . .
O6 O 0.6823(4) 0.39354(12) 0.51648(14) 0.0741(13) Uani 1 1 d . . .
H6 H 0.7380 0.3924 0.5394 0.111 Uiso 1 1 calc R . .
O7 O 0.0050(4) 0.43379(13) 0.12249(14) 0.0711(13) Uani 1 1 d . . .
O8 O 0.1462(4) 0.38630(13) 0.11475(14) 0.0719(13) Uani 1 1 d . . .
O9 O 0.1618(4) 0.35573(13) 0.03400(14) 0.0816(14) Uani 1 1 d . . .
H9 H 0.1702 0.3578 0.0628 0.122 Uiso 1 1 calc R . .
O12 O 0.1028(5) 0.36105(16) -0.16228(15) 0.0962(17) Uani 1 1 d . . .
H12 H 0.0931 0.3602 -0.1912 0.144 Uiso 1 1 calc R . .
O13 O 0.2780(4) 0.45809(13) 0.19250(15) 0.0733(13) Uani 1 1 d . . .
O14 O 1.1063(6) 0.37927(16) 0.6538(2) 0.1029(19) Uani 1 1 d . . .
O15 O 0.1893(11) 0.2665(4) 0.2936(4) 0.293(7) Uani 1 1 d . . .
C1 C 0.2578(6) 0.38400(18) 0.2763(2) 0.0645(19) Uani 1 1 d . . .
C2 C 0.7307(6) 0.33898(19) 0.5944(2) 0.0557(16) Uani 1 1 d . . .
C3 C 0.4841(6) 0.36247(19) 0.2973(2) 0.070(2) Uani 1 1 d . . .
H3 H 0.4849 0.3568 0.2655 0.084 Uiso 1 1 calc R . .
C4 C 0.3736(6) 0.37507(18) 0.3123(2) 0.0578(17) Uani 1 1 d . . .
C5 C 0.3708(6) 0.38289(18) 0.3611(2) 0.0587(17) Uani 1 1 d . . .
C6 C 0.4803(6) 0.37894(19) 0.3937(2) 0.0618(18) Uani 1 1 d . . .
C7 C 0.5947(6) 0.3659(2) 0.3771(2) 0.0680(19) Uani 1 1 d . . .
C8 C 0.5956(6) 0.3578(2) 0.3280(2) 0.072(2) Uani 1 1 d . . .
C9 C 0.7138(7) 0.3456(2) 0.3115(3) 0.095(3) Uani 1 1 d . . .
H9A H 0.7137 0.3376 0.2802 0.114 Uiso 1 1 calc R . .
C10 C 0.8283(8) 0.3458(3) 0.3420(3) 0.112(3) Uani 1 1 d . . .
H10 H 0.9063 0.3410 0.3306 0.134 Uiso 1 1 calc R . .
C11 C 0.8247(8) 0.3533(3) 0.3893(3) 0.100(3) Uani 1 1 d . . .
H11 H 0.9000 0.3509 0.4101 0.120 Uiso 1 1 calc R . .
C12 C 0.7141(7) 0.3640(2) 0.4062(2) 0.079(2) Uani 1 1 d . . .
H12A H 0.7170 0.3703 0.4381 0.095 Uiso 1 1 calc R . .
C13 C 0.4735(6) 0.39118(18) 0.44440(19) 0.0621(18) Uani 1 1 d . . .
H13A H 0.3886 0.4023 0.4464 0.075 Uiso 1 1 calc R . .
H13B H 0.5353 0.4128 0.4524 0.075 Uiso 1 1 calc R . .
C14 C 0.5453(6) 0.3000(2) 0.5551(2) 0.0643(18) Uani 1 1 d . . .
H14 H 0.5635 0.2808 0.5789 0.077 Uiso 1 1 calc R . .
C15 C 0.6243(6) 0.33330(18) 0.55470(19) 0.0566(17) Uani 1 1 d . . .
C16 C 0.6021(6) 0.36136(18) 0.51702(19) 0.0558(16) Uani 1 1 d . . .
C17 C 0.4994(6) 0.35739(18) 0.4823(2) 0.0583(17) Uani 1 1 d . . .
C18 C 0.4143(6) 0.3252(2) 0.4841(2) 0.0664(18) Uani 1 1 d . . .
C19 C 0.4401(6) 0.2942(2) 0.5215(2) 0.0697(19) Uani 1 1 d . . .
C20 C 0.3514(7) 0.2624(2) 0.5239(2) 0.084(2) Uani 1 1 d . . .
H20 H 0.3673 0.2434 0.5479 0.101 Uiso 1 1 calc R . .
C21 C 0.2439(8) 0.2585(3) 0.4925(3) 0.103(3) Uani 1 1 d . . .
H21 H 0.1881 0.2368 0.4946 0.124 Uiso 1 1 calc R . .
C22 C 0.2183(8) 0.2868(3) 0.4575(3) 0.103(3) Uani 1 1 d . . .
H22 H 0.1439 0.2839 0.4362 0.124 Uiso 1 1 calc R . .
C23 C 0.2986(7) 0.3196(2) 0.4523(2) 0.082(2) Uani 1 1 d . . .
H23 H 0.2769 0.3381 0.4281 0.099 Uiso 1 1 calc R . .
C24 C 0.0627(6) 0.4116(2) 0.0980(2) 0.0647(18) Uani 1 1 d . . .
C25 C -0.0517(6) 0.44386(19) 0.0264(2) 0.0651(18) Uani 1 1 d . . .
H25 H -0.0867 0.4618 0.0463 0.078 Uiso 1 1 calc R . .
C26 C 0.0282(6) 0.41392(19) 0.0458(2) 0.0614(17) Uani 1 1 d . . .
C27 C 0.0824(6) 0.3850(2) 0.0147(2) 0.0669(19) Uani 1 1 d . . .
C28 C 0.0548(6) 0.3876(2) -0.0345(2) 0.0631(18) Uani 1 1 d . . .
C29 C -0.0277(6) 0.4201(2) -0.0538(2) 0.0659(19) Uani 1 1 d . . .
C30 C -0.0829(6) 0.44854(19) -0.0227(2) 0.0679(19) Uani 1 1 d . . .
C31 C -0.1656(7) 0.4813(2) -0.0415(2) 0.083(2) Uani 1 1 d . . .
H31 H -0.2013 0.4993 -0.0216 0.100 Uiso 1 1 calc R . .
C32 C -0.1900(7) 0.4851(2) -0.0909(2) 0.087(2) Uani 1 1 d . . .
H32 H -0.2441 0.5056 -0.1041 0.105 Uiso 1 1 calc R . .
C33 C -0.1347(7) 0.4589(2) -0.1203(2) 0.080(2) Uani 1 1 d . . .
H33 H -0.1516 0.4625 -0.1528 0.097 Uiso 1 1 calc R . .
C34 C -0.0568(7) 0.4281(2) -0.1034(2) 0.075(2) Uani 1 1 d . . .
H34 H -0.0209 0.4116 -0.1247 0.090 Uiso 1 1 calc R . .
C35 C 0.1125(6) 0.3585(2) -0.0648(2) 0.075(2) Uani 1 1 d . . .
H35A H 0.1694 0.3408 -0.0447 0.090 Uiso 1 1 calc R . .
H35B H 0.1650 0.3735 -0.0844 0.090 Uiso 1 1 calc R . .
C40 C -0.1457(7) 0.2857(2) -0.1616(2) 0.081(2) Uani 1 1 d . . .
H40 H -0.2013 0.2703 -0.1825 0.097 Uiso 1 1 calc R . .
C41 C -0.1463(7) 0.2805(2) -0.1117(2) 0.081(2) Uani 1 1 d . . .
C42 C -0.0646(7) 0.3043(2) -0.0807(2) 0.074(2) Uani 1 1 d . . .
C43 C -0.0687(7) 0.2977(2) -0.0309(2) 0.083(2) Uani 1 1 d . . .
H43 H -0.0149 0.3128 -0.0091 0.100 Uiso 1 1 calc R . .
C44 C -0.1498(8) 0.2699(2) -0.0152(3) 0.096(3) Uani 1 1 d . . .
H44 H -0.1506 0.2665 0.0171 0.115 Uiso 1 1 calc R . .
C45 C -0.2291(8) 0.2473(3) -0.0459(3) 0.107(3) Uani 1 1 d . . .
H45 H -0.2838 0.2283 -0.0350 0.128 Uiso 1 1 calc R . .
C46 C -0.2275(8) 0.2529(2) -0.0945(3) 0.102(3) Uani 1 1 d . . .
H46 H -0.2827 0.2377 -0.1157 0.123 Uiso 1 1 calc R . .
C47 C -0.0272(6) 0.47170(19) 0.2698(2) 0.0642(18) Uani 1 1 d . . .
H47 H 0.0067 0.4553 0.2948 0.077 Uiso 1 1 calc R . .
C48 C -0.1259(6) 0.5195(2) 0.2318(3) 0.079(2) Uani 1 1 d . . .
H48 H -0.1743 0.5427 0.2240 0.095 Uiso 1 1 calc R . .
C49 C -0.0742(6) 0.49506(19) 0.2016(2) 0.0678(19) Uani 1 1 d . . .
H49 H -0.0807 0.4988 0.1691 0.081 Uiso 1 1 calc R . .
C50 C -0.1310(6) 0.5207(2) 0.3180(3) 0.081(2) Uani 1 1 d . . .
H50A H -0.1098 0.5493 0.3195 0.097 Uiso 1 1 calc R . .
H50B H -0.0811 0.5075 0.3447 0.097 Uiso 1 1 calc R . .
C51 C -0.2699(6) 0.5158(2) 0.3222(3) 0.074(2) Uani 1 1 d D . .
C52 C -0.3244(7) 0.4805(2) 0.3272(3) 0.103(3) Uani 1 1 d D . .
H52 H -0.2709 0.4579 0.3305 0.124 Uiso 1 1 calc R . .
C53 C -0.4558(7) 0.4740(2) 0.3280(3) 0.097(3) Uani 1 1 d D . .
H53 H -0.4874 0.4478 0.3297 0.117 Uiso 1 1 calc R . .
C54 C -0.5350(6) 0.50526(18) 0.3265(2) 0.0651(18) Uani 1 1 d D . .
C55 C -0.4791(7) 0.5414(2) 0.3203(3) 0.091(2) Uani 1 1 d D . .
H55 H -0.5310 0.5643 0.3180 0.109 Uiso 1 1 calc R . .
C56 C -0.3507(7) 0.5463(2) 0.3170(3) 0.095(3) Uani 1 1 d D . .
H56 H -0.3201 0.5720 0.3109 0.114 Uiso 1 1 calc R . .
C57 C -0.6767(6) 0.49932(19) 0.3292(3) 0.075(2) Uani 1 1 d . . .
H57A H -0.7056 0.4749 0.3122 0.090 Uiso 1 1 calc R . .
H57B H -0.6899 0.4957 0.3620 0.090 Uiso 1 1 calc R . .
C58 C -0.7876(6) 0.56683(17) 0.3338(2) 0.0597(17) Uani 1 1 d . . .
H58 H -0.7718 0.5695 0.3664 0.072 Uiso 1 1 calc R . .
C59 C -0.8460(6) 0.57691(19) 0.2605(2) 0.071(2) Uani 1 1 d . . .
H59 H -0.8820 0.5893 0.2326 0.085 Uiso 1 1 calc R . .
C60 C -0.7903(6) 0.54117(19) 0.2627(2) 0.0694(19) Uani 1 1 d . . .
H60 H -0.7780 0.5243 0.2376 0.083 Uiso 1 1 calc R . .
C61 C 1.0952(5) 0.26588(18) 0.6801(2) 0.0575(16) Uani 1 1 d . . .
H61 H 1.1107 0.2692 0.7127 0.069 Uiso 1 1 calc R . .
C62 C 1.0235(6) 0.27478(19) 0.6071(2) 0.0633(18) Uani 1 1 d . . .
H62 H 0.9804 0.2856 0.5794 0.076 Uiso 1 1 calc R . .
C63 C 1.0945(6) 0.24056(19) 0.6099(2) 0.0658(18) Uani 1 1 d . . .
H63 H 1.1093 0.2238 0.5850 0.079 Uiso 1 1 calc R . .
C64 C 1.2225(5) 0.20221(18) 0.6781(2) 0.0654(18) Uani 1 1 d . . .
H64A H 1.1887 0.1765 0.6655 0.079 Uiso 1 1 calc R . .
H64B H 1.2197 0.2020 0.7120 0.079 Uiso 1 1 calc R . .
C65 C 1.3594(6) 0.20648(18) 0.6688(2) 0.0617(17) Uani 1 1 d . . .
C66 C 1.4136(6) 0.1795(2) 0.6415(3) 0.078(2) Uani 1 1 d . . .
H66 H 1.3644 0.1579 0.6285 0.093 Uiso 1 1 calc R . .
C67 C 1.5371(6) 0.1829(2) 0.6325(3) 0.078(2) Uani 1 1 d . . .
H67 H 1.5698 0.1638 0.6133 0.094 Uiso 1 1 calc R . .
C68 C 1.6153(6) 0.21394(19) 0.6510(2) 0.0672(19) Uani 1 1 d . . .
C69 C 1.5622(7) 0.2409(2) 0.6795(3) 0.084(2) Uani 1 1 d . . .
H69 H 1.6123 0.2621 0.6931 0.101 Uiso 1 1 calc R . .
C70 C 1.4361(6) 0.2374(2) 0.6886(3) 0.081(2) Uani 1 1 d . . .
H70 H 1.4029 0.2560 0.7083 0.098 Uiso 1 1 calc R . .
C71 C 1.7510(6) 0.2181(2) 0.6417(2) 0.072(2) Uani 1 1 d . . .
H71A H 1.7567 0.2110 0.6090 0.087 Uiso 1 1 calc R . .
H71B H 1.7771 0.2462 0.6461 0.087 Uiso 1 1 calc R . .
C72 C 1.8852(6) 0.15693(18) 0.6619(2) 0.0609(17) Uani 1 1 d . . .
H72 H 1.8663 0.1441 0.6329 0.073 Uiso 1 1 calc R . .
C73 C 1.9637(6) 0.17004(19) 0.7319(2) 0.0644(18) Uani 1 1 d . . .
H73 H 2.0115 0.1679 0.7615 0.077 Uiso 1 1 calc R . .
C74 C 1.8895(6) 0.20113(19) 0.7178(2) 0.0674(19) Uani 1 1 d . . .
H74 H 1.8744 0.2240 0.7352 0.081 Uiso 1 1 calc R . .
C75 C 0.3743(8) 0.4395(3) 0.1856(3) 0.098(3) Uani 1 1 d . . .
H75 H 0.3687 0.4117 0.1802 0.118 Uiso 1 1 calc R . .
C76 C 0.5001(10) 0.5020(3) 0.1915(4) 0.164(5) Uani 1 1 d . . .
H76A H 0.4171 0.5146 0.1851 0.246 Uiso 1 1 calc R . .
H76B H 0.5557 0.5123 0.1700 0.246 Uiso 1 1 calc R . .
H76C H 0.5365 0.5080 0.2233 0.246 Uiso 1 1 calc R . .
C77 C 0.6046(10) 0.4355(4) 0.1800(5) 0.183(5) Uani 1 1 d . . .
H77A H 0.5888 0.4069 0.1818 0.274 Uiso 1 1 calc R . .
H77B H 0.6711 0.4431 0.2048 0.274 Uiso 1 1 calc R . .
H77C H 0.6315 0.4418 0.1500 0.274 Uiso 1 1 calc R . .
C78 C 1.206(2) 0.3655(6) 0.6757(8) 0.110(8) Uani 0.414(6) 1 d P A 1
H78 H 1.2133 0.3603 0.7079 0.132 Uiso 0.414(6) 1 calc PR A 1
C79 C 1.276(3) 0.3444(7) 0.6018(9) 0.139(11) Uani 0.414(6) 1 d P A 1
H79A H 1.3018 0.3648 0.5809 0.209 Uiso 0.414(6) 1 calc PR A 1
H79B H 1.1849 0.3396 0.5944 0.209 Uiso 0.414(6) 1 calc PR A 1
H79C H 1.3218 0.3198 0.5979 0.209 Uiso 0.414(6) 1 calc PR A 1
C80 C 1.435(2) 0.3488(6) 0.6730(8) 0.114(8) Uani 0.414(6) 1 d P A 1
H80A H 1.4374 0.3488 0.7067 0.171 Uiso 0.414(6) 1 calc PR A 1
H80B H 1.4937 0.3688 0.6639 0.171 Uiso 0.414(6) 1 calc PR A 1
H80C H 1.4590 0.3225 0.6627 0.171 Uiso 0.414(6) 1 calc PR A 1
C78' C 1.0891(16) 0.3898(5) 0.6126(6) 0.123(6) Uani 0.586(6) 1 d P A 2
H78' H 1.0219 0.4064 0.5999 0.148 Uiso 0.586(6) 1 calc PR A 2
C79' C 1.3143(17) 0.3756(5) 0.6065(7) 0.139(7) Uani 0.586(6) 1 d P A 2
H79D H 1.3328 0.3997 0.6248 0.209 Uiso 0.586(6) 1 calc PR A 2
H79E H 1.3647 0.3752 0.5807 0.209 Uiso 0.586(6) 1 calc PR A 2
H79F H 1.3350 0.3523 0.6262 0.209 Uiso 0.586(6) 1 calc PR A 2
C80' C 1.148(2) 0.3687(6) 0.5365(7) 0.177(9) Uani 0.586(6) 1 d P A 2
H80D H 1.0652 0.3797 0.5257 0.266 Uiso 0.586(6) 1 calc PR A 2
H80E H 1.1489 0.3403 0.5295 0.266 Uiso 0.586(6) 1 calc PR A 2
H80F H 1.2124 0.3821 0.5209 0.266 Uiso 0.586(6) 1 calc PR A 2
C81 C 0.2064(17) 0.2461(5) 0.3298(6) 0.261(10) Uani 1 1 d . . .
H81 H 0.1405 0.2377 0.3465 0.313 Uiso 1 1 calc R . .
C82 C 0.4316(17) 0.2507(6) 0.3160(6) 0.309(11) Uani 1 1 d . . .
H82A H 0.4071 0.2460 0.2830 0.464 Uiso 1 1 calc R . .
H82B H 0.5088 0.2359 0.3265 0.464 Uiso 1 1 calc R . .
H82C H 0.4466 0.2791 0.3213 0.464 Uiso 1 1 calc R . .
C83 C 0.3678(14) 0.2126(5) 0.3845(5) 0.253(8) Uani 1 1 d . . .
H83A H 0.4201 0.2285 0.4077 0.379 Uiso 1 1 calc R . .
H83B H 0.4160 0.1895 0.3761 0.379 Uiso 1 1 calc R . .
H83C H 0.2924 0.2035 0.3974 0.379 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
O10 C36 1.240(7) . ?
O10 Cd2 2.552(5) 1_454 ?
O11 C36 1.259(8) . ?
O11 Cd2 2.393(4) 1_454 ?
C36 C39 1.494(8) . ?
C39 C40 1.347(9) . ?
C39 C38 1.445(8) . ?
C38 O12 1.335(7) . ?
C38 C37 1.399(8) . ?
C37 C42 1.384(9) . ?
C37 C35 1.533(9) . ?
Cd1 N1 2.246(5) . ?
Cd1 N8 2.285(5) 4_365 ?
Cd1 O1 2.288(4) . ?
Cd1 O7 2.313(4) . ?
Cd1 O13 2.449(4) . ?
Cd1 O8 2.619(4) . ?
Cd2 N5 2.255(5) . ?
Cd2 N4 2.256(5) 3_566 ?
Cd2 O4 2.326(4) . ?
Cd2 O11 2.393(4) 1_656 ?
Cd2 O14 2.424(5) . ?
Cd2 O10 2.552(5) 1_656 ?
Cd2 O3 2.599(4) . ?
N1 C47 1.319(7) . ?
N1 C49 1.344(7) . ?
N2 C47 1.307(7) . ?
N2 C48 1.338(8) . ?
N2 C50 1.433(8) . ?
N3 C60 1.358(7) . ?
N3 C58 1.358(7) . ?
N3 C57 1.476(7) . ?
N4 C58 1.293(7) . ?
N4 C59 1.405(7) . ?
N4 Cd2 2.256(5) 3_566 ?
N5 C61 1.327(7) . ?
N5 C62 1.367(7) . ?
N6 C61 1.332(7) . ?
N6 C63 1.375(7) . ?
N6 C64 1.472(7) . ?
N7 C72 1.325(7) . ?
N7 C74 1.368(7) . ?
N7 C71 1.453(7) . ?
N8 C72 1.319(7) . ?
N8 C73 1.340(7) . ?
N8 Cd1 2.285(5) 4_766 ?
N9 C75 1.320(9) . ?
N9 C77 1.467(11) . ?
N9 C76 1.476(10) . ?
N10 C78 1.33(3) . ?
N10 C80 1.47(2) . ?
N10 C79 1.47(3) . ?
N10' C78' 1.326(19) . ?
N10' C79' 1.46(2) . ?
N10' C80' 1.48(2) . ?
N11 C81 1.322(16) . ?
N11 C82 1.451(18) . ?
N11 C83 1.473(13) . ?
O1 C1 1.232(7) . ?
O2 C1 1.267(7) . ?
O3 C2 1.271(7) . ?
O4 C2 1.236(6) . ?
O5 C5 1.338(7) . ?
O5 H5 0.8200 . ?
O6 C16 1.356(6) . ?
O6 H6 0.8200 . ?
O7 C24 1.224(7) . ?
O8 C24 1.258(7) . ?
O9 C27 1.347(7) . ?
O9 H9 0.8200 . ?
O12 H12 0.8200 . ?
O13 C75 1.218(8) . ?
O14 C78' 1.216(17) . ?
O14 C78 1.24(2) . ?
O15 C81 1.227(14) . ?
C1 C4 1.516(7) . ?
C2 C15 1.497(7) . ?
C3 C4 1.349(8) . ?
C3 C8 1.377(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(8) . ?
C5 C6 1.388(7) . ?
C6 C7 1.411(9) . ?
C6 C13 1.514(8) . ?
C7 C12 1.413(8) . ?
C7 C8 1.427(8) . ?
C8 C9 1.438(9) . ?
C9 C10 1.390(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.359(9) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C17 1.554(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.377(8) . ?
C14 C19 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.416(7) . ?
C16 C17 1.373(7) . ?
C17 C18 1.392(8) . ?
C18 C23 1.431(8) . ?
C18 C19 1.478(8) . ?
C19 C20 1.410(8) . ?
C20 C21 1.353(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.370(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C26 1.491(8) . ?
C25 C26 1.366(8) . ?
C25 C30 1.406(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.466(8) . ?
C27 C28 1.400(8) . ?
C28 C29 1.444(8) . ?
C28 C35 1.472(8) . ?
C29 C34 1.434(8) . ?
C29 C30 1.461(9) . ?
C30 C31 1.447(9) . ?
C31 C32 1.408(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(10) . ?
C32 H32 0.9300 . ?
C33 C34 1.353(9) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C40 C41 1.437(9) . ?
C40 H40 0.9300 . ?
C41 C46 1.378(9) . ?
C41 C42 1.392(9) . ?
C42 C43 1.443(9) . ?
C43 C44 1.364(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.354(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.401(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.344(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C50 C51 1.484(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C56 1.312(8) . ?
C51 C52 1.314(8) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.322(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.349(8) . ?
C54 C57 1.509(8) . ?
C55 C56 1.369(8) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 H58 0.9300 . ?
C59 C60 1.314(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.350(8) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C65 1.498(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.354(8) . ?
C65 C70 1.375(8) . ?
C66 C67 1.356(8) . ?
C66 H66 0.9300 . ?
C67 C68 1.374(8) . ?
C67 H67 0.9300 . ?
C68 C69 1.372(9) . ?
C68 C71 1.485(8) . ?
C69 C70 1.383(9) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72 0.9300 . ?
C73 C74 1.319(8) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78 0.9300 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C78' H78' 0.9300 . ?
C79' H79D 0.9600 . ?
C79' H79E 0.9600 . ?
C79' H79F 0.9600 . ?
C80' H80D 0.9600 . ?
C80' H80E 0.9600 . ?
C80' H80F 0.9600 . ?
C81 H81 0.9300 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 O10 Cd2 88.7(4) . 1_454 ?
C36 O11 Cd2 95.6(4) . 1_454 ?
O10 C36 O11 122.5(6) . . ?
O10 C36 C39 119.5(7) . . ?
O11 C36 C39 117.9(6) . . ?
C40 C39 C38 118.1(6) . . ?
C40 C39 C36 121.2(6) . . ?
C38 C39 C36 120.7(7) . . ?
O12 C38 C37 119.8(6) . . ?
O12 C38 C39 118.9(6) . . ?
C37 C38 C39 121.3(7) . . ?
C42 C37 C38 118.6(6) . . ?
C42 C37 C35 124.0(6) . . ?
C38 C37 C35 117.3(7) . . ?
N1 Cd1 N8 105.13(17) . 4_365 ?
N1 Cd1 O1 128.14(16) . . ?
N8 Cd1 O1 90.46(15) 4_365 . ?
N1 Cd1 O7 86.86(17) . . ?
N8 Cd1 O7 94.19(16) 4_365 . ?
O1 Cd1 O7 141.94(16) . . ?
N1 Cd1 O13 89.08(17) . . ?
N8 Cd1 O13 165.34(16) 4_365 . ?
O1 Cd1 O13 77.66(15) . . ?
O7 Cd1 O13 90.10(15) . . ?
N1 Cd1 O8 138.41(16) . . ?
N8 Cd1 O8 86.87(15) 4_365 . ?
O1 Cd1 O8 90.53(14) . . ?
O7 Cd1 O8 52.17(14) . . ?
O13 Cd1 O8 84.71(14) . . ?
N5 Cd2 N4 168.22(18) . 3_566 ?
N5 Cd2 O4 87.62(16) . . ?
N4 Cd2 O4 100.29(15) 3_566 . ?
N5 Cd2 O11 94.16(16) . 1_656 ?
N4 Cd2 O11 86.18(16) 3_566 1_656 ?
O4 Cd2 O11 136.19(17) . 1_656 ?
N5 Cd2 O14 80.77(18) . . ?
N4 Cd2 O14 87.46(18) 3_566 . ?
O4 Cd2 O14 133.34(19) . . ?
O11 Cd2 O14 89.9(2) 1_656 . ?
N5 Cd2 O10 90.89(16) . 1_656 ?
N4 Cd2 O10 98.59(16) 3_566 1_656 ?
O4 Cd2 O10 83.73(15) . 1_656 ?
O11 Cd2 O10 52.50(16) 1_656 1_656 ?
O14 Cd2 O10 140.96(19) . 1_656 ?
N5 Cd2 O3 95.01(16) . . ?
N4 Cd2 O3 83.26(15) 3_566 . ?
O4 Cd2 O3 52.09(14) . . ?
O11 Cd2 O3 167.99(15) 1_656 . ?
O14 Cd2 O3 83.96(19) . . ?
O10 Cd2 O3 134.96(14) 1_656 . ?
C47 N1 C49 103.8(5) . . ?
C47 N1 Cd1 128.1(4) . . ?
C49 N1 Cd1 128.2(4) . . ?
C47 N2 C48 105.8(6) . . ?
C47 N2 C50 128.2(6) . . ?
C48 N2 C50 126.0(6) . . ?
C60 N3 C58 107.9(5) . . ?
C60 N3 C57 125.7(6) . . ?
C58 N3 C57 125.9(6) . . ?
C58 N4 C59 104.3(5) . . ?
C58 N4 Cd2 127.6(4) . 3_566 ?
C59 N4 Cd2 128.1(4) . 3_566 ?
C61 N5 C62 105.5(5) . . ?
C61 N5 Cd2 124.4(4) . . ?
C62 N5 Cd2 129.8(4) . . ?
C61 N6 C63 106.7(5) . . ?
C61 N6 C64 125.6(5) . . ?
C63 N6 C64 127.7(5) . . ?
C72 N7 C74 106.5(5) . . ?
C72 N7 C71 127.1(6) . . ?
C74 N7 C71 126.4(6) . . ?
C72 N8 C73 104.9(5) . . ?
C72 N8 Cd1 126.6(4) . 4_766 ?
C73 N8 Cd1 127.2(4) . 4_766 ?
C75 N9 C77 122.3(8) . . ?
C75 N9 C76 121.8(8) . . ?
C77 N9 C76 115.9(8) . . ?
C78 N10 C80 123(2) . . ?
C78 N10 C79 119(2) . . ?
C80 N10 C79 114(2) . . ?
C78' N10' C79' 121.3(16) . . ?
C78' N10' C80' 120.5(16) . . ?
C79' N10' C80' 115.4(17) . . ?
C81 N11 C82 123.6(12) . . ?
C81 N11 C83 119.8(13) . . ?
C82 N11 C83 116.6(12) . . ?
C1 O1 Cd1 102.8(4) . . ?
C2 O3 Cd2 86.7(3) . . ?
C2 O4 Cd2 100.6(4) . . ?
C5 O5 H5 109.5 . . ?
C16 O6 H6 109.5 . . ?
C24 O7 Cd1 99.8(4) . . ?
C24 O8 Cd1 84.5(4) . . ?
C27 O9 H9 109.5 . . ?
C38 O12 H12 109.5 . . ?
C75 O13 Cd1 111.8(5) . . ?
C78' O14 C78 127.3(16) . . ?
C78' O14 Cd2 110.4(9) . . ?
C78 O14 Cd2 111.6(11) . . ?
O1 C1 O2 123.7(6) . . ?
O1 C1 C4 119.4(6) . . ?
O2 C1 C4 116.9(6) . . ?
O4 C2 O3 120.5(5) . . ?
O4 C2 C15 120.5(6) . . ?
O3 C2 C15 119.0(5) . . ?
C4 C3 C8 121.7(6) . . ?
C4 C3 H3 119.1 . . ?
C8 C3 H3 119.1 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 C1 119.4(6) . . ?
C5 C4 C1 121.0(6) . . ?
O5 C5 C6 118.6(5) . . ?
O5 C5 C4 119.8(5) . . ?
C6 C5 C4 121.4(6) . . ?
C5 C6 C7 118.0(6) . . ?
C5 C6 C13 118.7(6) . . ?
C7 C6 C13 123.2(5) . . ?
C6 C7 C12 122.8(6) . . ?
C6 C7 C8 119.9(5) . . ?
C12 C7 C8 117.0(6) . . ?
C3 C8 C7 119.5(6) . . ?
C3 C8 C9 121.2(6) . . ?
C7 C8 C9 119.2(6) . . ?
C10 C9 C8 120.2(7) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.8(7) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C7 122.2(7) . . ?
C11 C12 H12A 118.9 . . ?
C7 C12 H12A 118.9 . . ?
C6 C13 C17 116.7(5) . . ?
C6 C13 H13A 108.1 . . ?
C17 C13 H13A 108.1 . . ?
C6 C13 H13B 108.1 . . ?
C17 C13 H13B 108.1 . . ?
H13A C13 H13B 107.3 . . ?
C15 C14 C19 122.1(6) . . ?
C15 C14 H14 118.9 . . ?
C19 C14 H14 118.9 . . ?
C14 C15 C16 119.2(5) . . ?
C14 C15 C2 118.9(5) . . ?
C16 C15 C2 121.9(5) . . ?
O6 C16 C17 119.8(5) . . ?
O6 C16 C15 118.6(5) . . ?
C17 C16 C15 121.6(6) . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 C13 119.0(5) . . ?
C18 C17 C13 121.2(5) . . ?
C17 C18 C23 124.8(6) . . ?
C17 C18 C19 119.7(5) . . ?
C23 C18 C19 115.5(6) . . ?
C14 C19 C20 122.8(6) . . ?
C14 C19 C18 117.6(6) . . ?
C20 C19 C18 119.3(6) . . ?
C21 C20 C19 122.4(7) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 119.2(7) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C21 C22 C23 122.9(7) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C22 C23 C18 120.6(7) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
O7 C24 O8 123.5(6) . . ?
O7 C24 C26 117.7(6) . . ?
O8 C24 C26 118.8(6) . . ?
C26 C25 C30 122.5(6) . . ?
C26 C25 H25 118.8 . . ?
C30 C25 H25 118.8 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 C24 120.1(6) . . ?
C27 C26 C24 120.6(6) . . ?
O9 C27 C28 119.4(6) . . ?
O9 C27 C26 119.1(5) . . ?
C28 C27 C26 121.5(6) . . ?
C27 C28 C29 117.7(6) . . ?
C27 C28 C35 120.2(6) . . ?
C29 C28 C35 122.1(5) . . ?
C34 C29 C28 123.8(6) . . ?
C34 C29 C30 115.5(6) . . ?
C28 C29 C30 120.6(5) . . ?
C25 C30 C31 120.3(7) . . ?
C25 C30 C29 118.4(6) . . ?
C31 C30 C29 121.4(6) . . ?
C32 C31 C30 117.5(7) . . ?
C32 C31 H31 121.3 . . ?
C30 C31 H31 121.3 . . ?
C33 C32 C31 121.0(7) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 122.4(7) . . ?
C34 C33 H33 118.8 . . ?
C32 C33 H33 118.8 . . ?
C33 C34 C29 122.2(7) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
C28 C35 C37 116.2(6) . . ?
C28 C35 H35A 108.2 . . ?
C37 C35 H35A 108.2 . . ?
C28 C35 H35B 108.2 . . ?
C37 C35 H35B 108.2 . . ?
H35A C35 H35B 107.4 . . ?
C39 C40 C41 121.5(7) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C46 C41 C42 120.3(7) . . ?
C46 C41 C40 120.8(7) . . ?
C42 C41 C40 118.9(7) . . ?
C37 C42 C41 121.4(6) . . ?
C37 C42 C43 121.9(6) . . ?
C41 C42 C43 116.6(7) . . ?
C44 C43 C42 121.5(7) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C45 C44 C43 121.0(8) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.0(8) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C41 C46 C45 121.6(7) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
N2 C47 N1 113.4(6) . . ?
N2 C47 H47 123.3 . . ?
N1 C47 H47 123.3 . . ?
N2 C48 C49 107.4(6) . . ?
N2 C48 H48 126.3 . . ?
C49 C48 H48 126.3 . . ?
C48 C49 N1 109.6(6) . . ?
C48 C49 H49 125.2 . . ?
N1 C49 H49 125.2 . . ?
N2 C50 C51 113.3(5) . . ?
N2 C50 H50A 108.9 . . ?
C51 C50 H50A 108.9 . . ?
N2 C50 H50B 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
C56 C51 C52 114.2(7) . . ?
C56 C51 C50 122.2(7) . . ?
C52 C51 C50 123.3(6) . . ?
C51 C52 C53 125.6(7) . . ?
C51 C52 H52 117.2 . . ?
C53 C52 H52 117.2 . . ?
C54 C53 C52 119.6(7) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 114.4(6) . . ?
C53 C54 C57 120.9(6) . . ?
C55 C54 C57 124.6(6) . . ?
C54 C55 C56 124.1(7) . . ?
C54 C55 H55 117.9 . . ?
C56 C55 H55 117.9 . . ?
C51 C56 C55 121.7(7) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
N3 C57 C54 112.2(5) . . ?
N3 C57 H57A 109.2 . . ?
C54 C57 H57A 109.2 . . ?
N3 C57 H57B 109.2 . . ?
C54 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
N4 C58 N3 111.1(6) . . ?
N4 C58 H58 124.5 . . ?
N3 C58 H58 124.5 . . ?
C60 C59 N4 111.0(6) . . ?
C60 C59 H59 124.5 . . ?
N4 C59 H59 124.5 . . ?
C59 C60 N3 105.7(6) . . ?
C59 C60 H60 127.1 . . ?
N3 C60 H60 127.1 . . ?
N5 C61 N6 111.7(5) . . ?
N5 C61 H61 124.2 . . ?
N6 C61 H61 124.2 . . ?
C63 C62 N5 109.4(6) . . ?
C63 C62 H62 125.3 . . ?
N5 C62 H62 125.3 . . ?
C62 C63 N6 106.7(5) . . ?
C62 C63 H63 126.6 . . ?
N6 C63 H63 126.6 . . ?
N6 C64 C65 112.1(5) . . ?
N6 C64 H64A 109.2 . . ?
C65 C64 H64A 109.2 . . ?
N6 C64 H64B 109.2 . . ?
C65 C64 H64B 109.2 . . ?
H64A C64 H64B 107.9 . . ?
C66 C65 C70 117.3(6) . . ?
C66 C65 C64 121.4(6) . . ?
C70 C65 C64 121.3(6) . . ?
C65 C66 C67 122.3(7) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 H66 118.9 . . ?
C66 C67 C68 121.7(7) . . ?
C66 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C69 C68 C67 116.4(6) . . ?
C69 C68 C71 121.0(6) . . ?
C67 C68 C71 122.6(7) . . ?
C68 C69 C70 121.7(7) . . ?
C68 C69 H69 119.2 . . ?
C70 C69 H69 119.2 . . ?
C65 C70 C69 120.5(7) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
N7 C71 C68 112.9(5) . . ?
N7 C71 H71A 109.0 . . ?
C68 C71 H71A 109.0 . . ?
N7 C71 H71B 109.0 . . ?
C68 C71 H71B 109.0 . . ?
H71A C71 H71B 107.8 . . ?
N8 C72 N7 111.3(6) . . ?
N8 C72 H72 124.3 . . ?
N7 C72 H72 124.3 . . ?
C74 C73 N8 111.3(6) . . ?
C74 C73 H73 124.3 . . ?
N8 C73 H73 124.3 . . ?
C73 C74 N7 105.9(6) . . ?
C73 C74 H74 127.0 . . ?
N7 C74 H74 127.0 . . ?
O13 C75 N9 121.6(8) . . ?
O13 C75 H75 119.2 . . ?
N9 C75 H75 119.2 . . ?
N9 C76 H76A 109.5 . . ?
N9 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
N9 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N9 C77 H77A 109.5 . . ?
N9 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N9 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O14 C78 N10 117(2) . . ?
O14 C78 H78 121.6 . . ?
N10 C78 H78 121.6 . . ?
O14 C78' N10' 112.1(16) . . ?
O14 C78' H78' 124.0 . . ?
N10' C78' H78' 124.0 . . ?
N10' C79' H79D 109.5 . . ?
N10' C79' H79E 109.5 . . ?
H79D C79' H79E 109.5 . . ?
N10' C79' H79F 109.5 . . ?
H79D C79' H79F 109.5 . . ?
H79E C79' H79F 109.5 . . ?
N10' C80' H80D 109.5 . . ?
N10' C80' H80E 109.5 . . ?
H80D C80' H80E 109.5 . . ?
N10' C80' H80F 109.5 . . ?
H80D C80' H80F 109.5 . . ?
H80E C80' H80F 109.5 . . ?
O15 C81 N11 112.2(17) . . ?
O15 C81 H81 123.9 . . ?
N11 C81 H81 123.9 . . ?
N11 C82 H82A 109.5 . . ?
N11 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N11 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N11 C83 H83A 109.5 . . ?
N11 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N11 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?

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 -0.001 0.000 0.000 406 104 ' '
2 0.896 0.173 0.002 14 1 ' '
3 0.500 0.500 0.000 781 213 ' '
4 0.104 0.827 -0.002 14 2 ' '
5 0.500 0.000 0.500 781 214 ' '
6 1.026 0.500 0.500 406 104 ' '
7 0.104 0.673 0.498 14 2 ' '
8 0.896 0.327 0.502 14 1 ' '


_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.084
_database_code_depnum_ccdc_archive 'CCDC 1004650'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_090624g

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 N2 O6 Zn'
_chemical_formula_weight         649.97

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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.853(6)
_cell_length_b                   12.385(6)
_cell_length_c                   21.013(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.597(7)
_cell_angle_gamma                90.00
_cell_volume                     3042(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    779
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1344
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15137
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5358
_reflns_number_gt                2598
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_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)+(0.0112P)²] 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         5358
_refine_ls_number_parameters     428
_refine_ls_number_restraints     1219
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.0751
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      0.996
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.55740(3) 0.09954(3) 0.214225(19) 0.05902(15) Uani 1 1 d . . .
N1 N 0.5792(2) -0.5651(2) -0.19022(13) 0.0572(8) Uani 1 1 d U . .
N2 N 0.6183(3) -0.0357(2) 0.17667(14) 0.0658(9) Uani 1 1 d DU . .
O1 O 0.40437(19) 0.0886(2) 0.16739(11) 0.0743(7) Uani 1 1 d U . .
O2 O 0.3646(2) 0.2454(2) 0.20855(11) 0.0766(8) Uani 1 1 d U . .
O3 O 0.1859(2) 0.34969(18) 0.15737(11) 0.0671(7) Uani 1 1 d U . .
H3A H 0.2426 0.3340 0.1838 0.101 Uiso 1 1 calc R . .
O4 O -0.3504(2) 0.22989(19) 0.21587(12) 0.0726(8) Uani 1 1 d U . .
O5 O -0.3465(2) 0.1924(2) 0.11340(13) 0.0977(10) Uani 1 1 d U . .
O6 O -0.1775(2) 0.2589(2) 0.06315(11) 0.0694(7) Uani 1 1 d U . .
H6A H -0.2351 0.2242 0.0668 0.104 Uiso 1 1 calc R . .
C1 C 0.3431(3) 0.1727(3) 0.16744(18) 0.0575(10) Uani 1 1 d U A .
C2 C 0.2439(3) 0.1827(3) 0.11398(17) 0.0512(9) Uani 1 1 d U . .
C3 C 0.2259(3) 0.1082(3) 0.06555(17) 0.0618(10) Uani 1 1 d U A .
H3 H 0.2741 0.0486 0.0675 0.074 Uiso 1 1 calc R . .
C4 C 0.1371(3) 0.1190(3) 0.01306(17) 0.0607(10) Uani 1 1 d U . .
C5 C 0.1223(4) 0.0406(3) -0.03612(18) 0.0807(12) Uani 1 1 d U A .
H5 H 0.1716 -0.0182 -0.0332 0.097 Uiso 1 1 calc R . .
C6 C 0.0380(4) 0.0496(4) -0.0872(2) 0.0935(14) Uani 1 1 d U . .
H6 H 0.0291 -0.0027 -0.1193 0.112 Uiso 1 1 calc R A .
C7 C -0.0361(4) 0.1375(4) -0.09181(19) 0.0911(14) Uani 1 1 d U A .
H7 H -0.0942 0.1436 -0.1273 0.109 Uiso 1 1 calc R . .
C8 C -0.0242(3) 0.2149(3) -0.04471(18) 0.0755(12) Uani 1 1 d U . .
H8 H -0.0746 0.2730 -0.0488 0.091 Uiso 1 1 calc R A .
C9 C 0.0627(3) 0.2089(3) 0.00990(17) 0.0554(10) Uani 1 1 d U A .
C10 C 0.0788(3) 0.2865(3) 0.06006(17) 0.0527(9) Uani 1 1 d U . .
C11 C 0.1690(3) 0.2732(3) 0.11028(16) 0.0510(9) Uani 1 1 d U A .
C12 C 0.0074(3) 0.3885(3) 0.06025(14) 0.0555(9) Uani 1 1 d U A .
H12A H 0.0582 0.4502 0.0624 0.067 Uiso 1 1 calc R . .
H12B H -0.0446 0.3925 0.0194 0.067 Uiso 1 1 calc R . .
C13 C -0.0623(3) 0.3984(3) 0.11421(16) 0.0491(9) Uani 1 1 d U . .
C14 C -0.1530(3) 0.3287(3) 0.11360(17) 0.0505(9) Uani 1 1 d U A .
C15 C -0.3128(3) 0.2436(3) 0.1641(2) 0.0656(11) Uani 1 1 d U A .
C16 C -0.2216(3) 0.3279(3) 0.16283(18) 0.0535(10) Uani 1 1 d U . .
C17 C -0.2006(3) 0.4029(3) 0.21069(16) 0.0552(9) Uani 1 1 d U A .
H17 H -0.2445 0.4025 0.2435 0.066 Uiso 1 1 calc R . .
C18 C -0.1139(3) 0.4812(3) 0.21179(17) 0.0523(9) Uani 1 1 d U . .
C19 C -0.0980(3) 0.5642(3) 0.25892(17) 0.0673(11) Uani 1 1 d U A .
H19 H -0.1457 0.5672 0.2898 0.081 Uiso 1 1 calc R . .
C20 C -0.0146(4) 0.6392(3) 0.25970(19) 0.0725(12) Uani 1 1 d U . .
H20 H -0.0060 0.6936 0.2907 0.087 Uiso 1 1 calc R A .
C21 C 0.0584(3) 0.6349(3) 0.2140(2) 0.0740(12) Uani 1 1 d U A .
H21 H 0.1166 0.6857 0.2152 0.089 Uiso 1 1 calc R . .
C22 C 0.0451(3) 0.5575(3) 0.16798(17) 0.0635(11) Uani 1 1 d U . .
H22 H 0.0946 0.5564 0.1380 0.076 Uiso 1 1 calc R A .
C23 C -0.0427(3) 0.4771(3) 0.16378(17) 0.0494(9) Uani 1 1 d U A .
C24 C 0.5447(3) -0.4727(3) -0.16737(18) 0.0649(11) Uani 1 1 d U . .
H24 H 0.4988 -0.4275 -0.1961 0.078 Uiso 1 1 calc R . .
C25 C 0.5723(3) -0.4396(3) -0.10426(18) 0.0658(11) Uani 1 1 d U . .
H25 H 0.5443 -0.3746 -0.0911 0.079 Uiso 1 1 calc R . .
C26 C 0.6422(3) -0.5039(3) -0.06062(17) 0.0574(10) Uani 1 1 d U . .
C27 C 0.6754(3) -0.6013(3) -0.08308(17) 0.0643(10) Uani 1 1 d U . .
H27 H 0.7194 -0.6489 -0.0550 0.077 Uiso 1 1 calc R . .
C28 C 0.6437(3) -0.6283(3) -0.14704(19) 0.0685(11) Uani 1 1 d U . .
H28 H 0.6685 -0.6940 -0.1610 0.082 Uiso 1 1 calc R . .
C29 C 0.6858(3) -0.4714(3) 0.00814(16) 0.0803(12) Uani 1 1 d U . .
H29A H 0.6569 -0.5230 0.0362 0.096 Uiso 1 1 calc R . .
H29B H 0.7685 -0.4783 0.0156 0.096 Uiso 1 1 calc R . .
C30 C 0.6572(3) -0.3610(3) 0.02891(16) 0.0736(11) Uani 1 1 d U . .
H30A H 0.5750 -0.3555 0.0268 0.088 Uiso 1 1 calc R . .
H30B H 0.6797 -0.3084 -0.0008 0.088 Uiso 1 1 calc R . .
C31 C 0.7158(3) -0.3339(3) 0.09688(16) 0.0796(12) Uani 1 1 d U A .
H31A H 0.6986 -0.3905 0.1257 0.095 Uiso 1 1 calc R . .
H31B H 0.7978 -0.3340 0.0977 0.095 Uiso 1 1 calc R . .
C32 C 0.6826(3) -0.2280(3) 0.12225(17) 0.0627(10) Uani 1 1 d DU . .
C33 C 0.5689(6) -0.1993(8) 0.1173(6) 0.067(3) Uani 0.516(13) 1 d PDU A 1
H33 H 0.5121 -0.2440 0.0956 0.080 Uiso 0.516(13) 1 calc PR A 1
C34 C 0.5404(7) -0.1053(8) 0.1443(5) 0.067(3) Uani 0.516(13) 1 d PDU A 1
H34 H 0.4632 -0.0877 0.1404 0.080 Uiso 0.516(13) 1 calc PR A 1
C35 C 0.7205(3) -0.0770(3) 0.19203(17) 0.0695(11) Uani 1 1 d U A .
H35 H 0.7734 -0.0402 0.2220 0.083 Uiso 1 1 calc R . .
C36 C 0.7549(3) -0.1709(3) 0.16694(18) 0.0724(11) Uani 1 1 d DU A .
H36 H 0.8289 -0.1961 0.1806 0.087 Uiso 1 1 calc R . .
C33' C 0.5908(9) -0.1660(9) 0.0894(6) 0.078(3) Uani 0.484(13) 1 d PDU A 2
H33' H 0.5506 -0.1885 0.0498 0.094 Uiso 0.484(13) 1 calc PR A 2
C34' C 0.5621(10) -0.0711(9) 0.1176(5) 0.079(3) Uani 0.484(13) 1 d PDU A 2
H34' H 0.5025 -0.0296 0.0959 0.094 Uiso 0.484(13) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.919(2) . ?
Zn1 O4 1.946(2) 1_655 ?
Zn1 N1 2.027(3) 4_556 ?
Zn1 N2 2.034(3) . ?
N1 C24 1.331(4) . ?
N1 C28 1.338(4) . ?
N1 Zn1 2.027(3) 4 ?
N2 C35 1.306(4) . ?
N2 C34 1.359(7) . ?
N2 C34' 1.379(7) . ?
O1 C1 1.269(4) . ?
O2 C1 1.245(4) . ?
O3 C11 1.360(3) . ?
O3 H3A 0.8200 . ?
O4 C15 1.255(4) . ?
O4 Zn1 1.946(2) 1_455 ?
O5 C15 1.246(4) . ?
O6 C14 1.361(3) . ?
O6 H6A 0.8200 . ?
C1 C2 1.490(4) . ?
C2 C3 1.364(4) . ?
C2 C11 1.424(4) . ?
C3 C4 1.398(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.407(4) . ?
C4 C9 1.415(4) . ?
C5 C6 1.344(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.369(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.415(4) . ?
C10 C11 1.381(4) . ?
C10 C12 1.521(4) . ?
C12 C13 1.515(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.378(4) . ?
C13 C23 1.417(4) . ?
C14 C16 1.418(4) . ?
C15 C16 1.507(5) . ?
C16 C17 1.361(4) . ?
C17 C18 1.410(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(4) . ?
C18 C23 1.420(4) . ?
C19 C20 1.355(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.352(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.433(4) . ?
C22 H22 0.9300 . ?
C24 C25 1.374(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(4) . ?
C26 C29 1.506(4) . ?
C27 C28 1.375(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.492(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.518(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.493(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C36 1.359(4) . ?
C32 C33 1.381(7) . ?
C32 C33' 1.414(7) . ?
C33 C34 1.363(7) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.366(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C33' C34' 1.384(7) . ?
C33' H33' 0.9300 . ?
C34' H34' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 123.19(10) . 1_655 ?
O1 Zn1 N1 116.53(11) . 4_556 ?
O4 Zn1 N1 100.29(12) 1_655 4_556 ?
O1 Zn1 N2 96.27(12) . . ?
O4 Zn1 N2 117.09(12) 1_655 . ?
N1 Zn1 N2 102.48(12) 4_556 . ?
C24 N1 C28 115.7(3) . . ?
C24 N1 Zn1 122.8(3) . 4 ?
C28 N1 Zn1 120.9(3) . 4 ?
C35 N2 C34 113.6(5) . . ?
C35 N2 C34' 112.8(6) . . ?
C34 N2 C34' 33.1(5) . . ?
C35 N2 Zn1 127.0(3) . . ?
C34 N2 Zn1 117.4(5) . . ?
C34' N2 Zn1 117.5(5) . . ?
C1 O1 Zn1 115.7(3) . . ?
C11 O3 H3A 109.5 . . ?
C15 O4 Zn1 112.1(3) . 1_455 ?
C14 O6 H6A 109.5 . . ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 120.5(4) . . ?
O1 C1 C2 116.6(4) . . ?
C3 C2 C11 118.3(3) . . ?
C3 C2 C1 120.8(3) . . ?
C11 C2 C1 120.9(3) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 C9 119.6(4) . . ?
C5 C4 C9 120.5(4) . . ?
C6 C5 C4 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.7(4) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C10 124.0(4) . . ?
C8 C9 C4 116.4(4) . . ?
C10 C9 C4 119.6(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C12 117.2(3) . . ?
C9 C10 C12 124.0(3) . . ?
O3 C11 C10 118.4(3) . . ?
O3 C11 C2 119.5(3) . . ?
C10 C11 C2 122.1(3) . . ?
C13 C12 C10 116.3(3) . . ?
C13 C12 H12A 108.2 . . ?
C10 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C10 C12 H12B 108.2 . . ?
H12A C12 H12B 107.4 . . ?
C14 C13 C23 118.0(3) . . ?
C14 C13 C12 117.7(3) . . ?
C23 C13 C12 124.3(3) . . ?
O6 C14 C13 118.0(4) . . ?
O6 C14 C16 119.4(3) . . ?
C13 C14 C16 122.6(4) . . ?
O5 C15 O4 124.2(4) . . ?
O5 C15 C16 117.9(4) . . ?
O4 C15 C16 117.9(4) . . ?
C17 C16 C14 118.6(4) . . ?
C17 C16 C15 120.2(4) . . ?
C14 C16 C15 121.1(4) . . ?
C16 C17 C18 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C19 121.5(4) . . ?
C17 C18 C23 118.8(3) . . ?
C19 C18 C23 119.8(4) . . ?
C20 C19 C18 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 122.3(4) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C13 C23 C18 120.2(3) . . ?
C13 C23 C22 123.5(4) . . ?
C18 C23 C22 116.3(4) . . ?
N1 C24 C25 124.5(3) . . ?
N1 C24 H24 117.7 . . ?
C25 C24 H24 117.7 . . ?
C24 C25 C26 119.2(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C29 119.4(4) . . ?
C25 C26 C29 123.7(4) . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N1 C28 C27 123.6(3) . . ?
N1 C28 H28 118.2 . . ?
C27 C28 H28 118.2 . . ?
C30 C29 C26 117.9(3) . . ?
C30 C29 H29A 107.8 . . ?
C26 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C26 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 112.8(3) . . ?
C29 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C32 C31 C30 115.1(3) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C36 C32 C33 114.4(5) . . ?
C36 C32 C33' 113.6(5) . . ?
C33 C32 C33' 33.0(5) . . ?
C36 C32 C31 122.1(4) . . ?
C33 C32 C31 120.7(5) . . ?
C33' C32 C31 122.0(5) . . ?
C34 C33 C32 119.7(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
N2 C34 C33 123.7(8) . . ?
N2 C34 H34 118.2 . . ?
C33 C34 H34 118.2 . . ?
N2 C35 C36 124.2(4) . . ?
N2 C35 H35 117.9 . . ?
C36 C35 H35 117.9 . . ?
C32 C36 C35 121.0(4) . . ?
C32 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C34' C33' C32 118.4(8) . . ?
C34' C33' H33' 120.8 . . ?
C32 C33' H33' 120.8 . . ?
N2 C34' C33' 122.7(8) . . ?
N2 C34' H34' 118.7 . . ?
C33' C34' H34' 118.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A O5 0.82 1.81 2.552(3) 148.8 .
O3 H3A O2 0.82 1.82 2.559(3) 149.0 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 1004651'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_110529e

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H70 Cd N4 O18'
_chemical_formula_weight         1391.72

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           Orthorhombic
_symmetry_space_group_name_H-M   'Pbcn '
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   23.362(2)
_cell_length_b                   18.6642(16)
_cell_length_c                   14.8125(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6458.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1801
_cell_measurement_theta_min      2.584
_cell_measurement_theta_max      19.754

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2888
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8414
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25775
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_sigmaI/netI    0.1431
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5702
_reflns_number_gt                2301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Sheldrick, 1990)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_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)+(0.0839P)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         5702
_refine_ls_number_parameters     448
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1488
_refine_ls_goodness_of_fit_ref   0.847
_refine_ls_restrained_S_all      0.862
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 0.80175(4) 0.2500 0.0556(3) Uani 1 2 d S . .
N1 N 0.0262(2) 0.8860(3) 0.1399(5) 0.0567(16) Uani 1 1 d . . .
N2 N 0.3810(3) 0.9543(4) -0.0757(4) 0.077(2) Uani 1 1 d . A .
H2 H 0.4164 0.9482 -0.0898 0.092 Uiso 1 1 calc R . .
O1 O 0.09787(18) 0.8064(2) 0.2733(3) 0.0649(15) Uani 1 1 d . . .
O2 O 0.10118(19) 0.7699(3) 0.4172(4) 0.0741(15) Uani 1 1 d . . .
O3 O 0.18643(18) 0.8457(2) 0.1917(3) 0.0623(13) Uani 1 1 d . . .
H3 H 0.1525 0.8365 0.2003 0.093 Uiso 1 1 calc R . .
O4 O 0.50950(18) 1.0720(3) 0.1316(4) 0.0786(16) Uani 1 1 d . . .
O5 O 0.50939(19) 0.9539(3) 0.1204(4) 0.094(2) Uani 1 1 d . . .
O6 O 0.42180(18) 0.8817(2) 0.1456(3) 0.0760(16) Uani 1 1 d . . .
H6 H 0.4554 0.8912 0.1345 0.114 Uiso 1 1 calc R . .
O7 O -0.00136(18) 0.7151(2) 0.3619(3) 0.0712(14) Uani 1 1 d . . .
H7A H 0.0154 0.6776 0.3429 0.107 Uiso 1 1 d R . .
H7B H 0.0161 0.7310 0.4081 0.107 Uiso 1 1 d R . .
O8 O 0.0821(4) 0.7771(4) 0.6105(6) 0.203(4) Uani 1 1 d D . .
H8C H 0.0804 0.7332 0.6257 0.244 Uiso 1 1 d R . .
H8D H 0.0876 0.7792 0.5539 0.244 Uiso 1 1 d R . .
O9 O 0.0591(2) 0.8716(7) 0.7534(5) 0.300(7) Uani 1 1 d DU . .
H9C H 0.0360 0.8533 0.7913 0.360 Uiso 1 1 d RD . .
H9D H 0.0690 0.8442 0.7103 0.360 Uiso 1 1 d RD . .
C1 C 0.1242(3) 0.7928(3) 0.3460(6) 0.0503(18) Uani 1 1 d . . .
C2 C 0.2761(3) 0.8391(3) 0.2652(5) 0.0456(18) Uani 1 1 d . . .
C3 C 0.2173(3) 0.8281(3) 0.2667(5) 0.0449(18) Uani 1 1 d . . .
C4 C 0.1886(3) 0.8012(3) 0.3444(5) 0.0468(16) Uani 1 1 d . . .
C5 C 0.2199(3) 0.7829(3) 0.4193(5) 0.0535(19) Uani 1 1 d . . .
H5 H 0.2012 0.7669 0.4710 0.064 Uiso 1 1 calc R . .
C6 C 0.2796(3) 0.7882(3) 0.4186(5) 0.0554(19) Uani 1 1 d . . .
C7 C 0.3080(3) 0.8153(3) 0.3422(5) 0.0536(19) Uani 1 1 d . . .
C8 C 0.3684(3) 0.8183(3) 0.3445(6) 0.073(2) Uani 1 1 d . . .
H8 H 0.3884 0.8349 0.2945 0.087 Uiso 1 1 calc R . .
C9 C 0.3977(3) 0.7969(4) 0.4197(7) 0.086(3) Uani 1 1 d . . .
H9 H 0.4374 0.8003 0.4201 0.103 Uiso 1 1 calc R . .
C10 C 0.3704(4) 0.7705(5) 0.4947(7) 0.094(3) Uani 1 1 d . . .
H10 H 0.3916 0.7558 0.5444 0.113 Uiso 1 1 calc R . .
C11 C 0.3116(4) 0.7656(4) 0.4965(6) 0.077(2) Uani 1 1 d . . .
H11 H 0.2929 0.7481 0.5473 0.093 Uiso 1 1 calc R . .
C12 C 0.3039(3) 0.8669(3) 0.1810(5) 0.0524(18) Uani 1 1 d . . .
H12A H 0.2746 0.8702 0.1347 0.063 Uiso 1 1 calc R . .
H12B H 0.3314 0.8313 0.1610 0.063 Uiso 1 1 calc R . .
C13 C 0.4854(3) 1.0129(5) 0.1363(6) 0.069(2) Uani 1 1 d . . .
C14 C 0.3344(3) 0.9388(3) 0.1855(5) 0.0532(18) Uani 1 1 d . . .
C15 C 0.3929(3) 0.9436(4) 0.1657(5) 0.0560(19) Uani 1 1 d . . .
C16 C 0.4222(3) 1.0102(4) 0.1612(5) 0.0564(19) Uani 1 1 d . . .
C17 C 0.3933(3) 1.0705(4) 0.1764(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.4127 1.1140 0.1743 0.078 Uiso 1 1 calc R . .
C18 C 0.3340(3) 1.0705(4) 0.1958(5) 0.0565(19) Uani 1 1 d . . .
C19 C 0.3047(3) 1.0039(4) 0.1991(5) 0.0519(18) Uani 1 1 d . . .
C20 C 0.2444(3) 1.0074(4) 0.2138(5) 0.062(2) Uani 1 1 d . . .
H20 H 0.2234 0.9651 0.2158 0.074 Uiso 1 1 calc R . .
C21 C 0.2168(3) 1.0710(4) 0.2249(5) 0.071(2) Uani 1 1 d . . .
H21 H 0.1776 1.0711 0.2357 0.085 Uiso 1 1 calc R . .
C22 C 0.2460(3) 1.1363(4) 0.2205(5) 0.076(3) Uani 1 1 d . . .
H22 H 0.2260 1.1791 0.2273 0.092 Uiso 1 1 calc R . .
C23 C 0.3037(3) 1.1375(4) 0.2064(5) 0.074(2) Uani 1 1 d . . .
H23 H 0.3233 1.1808 0.2035 0.088 Uiso 1 1 calc R . .
C24 C 0.0533(3) 0.9455(5) 0.1649(6) 0.075(2) Uani 1 1 d . . .
H24 H 0.0549 0.9565 0.2260 0.089 Uiso 1 1 calc R . .
C25 C 0.0792(3) 0.9918(5) 0.1044(7) 0.082(3) Uani 1 1 d . . .
H25 H 0.0967 1.0332 0.1257 0.098 Uiso 1 1 calc R . .
C26 C 0.0794(3) 0.9776(5) 0.0144(7) 0.073(2) Uani 1 1 d D A .
C27 C 0.0514(3) 0.9162(5) -0.0107(6) 0.080(2) Uani 1 1 d . . .
H27 H 0.0494 0.9034 -0.0713 0.096 Uiso 1 1 calc R . .
C28 C 0.0260(3) 0.8731(4) 0.0542(7) 0.073(2) Uani 1 1 d . . .
H28 H 0.0074 0.8319 0.0346 0.088 Uiso 1 1 calc R . .
C29 C 0.1093(3) 1.0250(4) -0.0533(6) 0.097(3) Uani 1 1 d DU . .
H29A H 0.0926 1.0725 -0.0502 0.117 Uiso 0.49(3) 1 calc PR A 1
H29B H 0.1021 1.0063 -0.1133 0.117 Uiso 0.49(3) 1 calc PR A 1
H29C H 0.0945 1.0732 -0.0456 0.117 Uiso 0.51(3) 1 d PR A 2
H29D H 0.0980 1.0092 -0.1131 0.117 Uiso 0.51(3) 1 d PR A 2
C30 C 0.1737(5) 1.0314(13) -0.040(2) 0.064(8) Uani 0.49(3) 1 d PD A 1
H30A H 0.1808 1.0601 0.0139 0.077 Uiso 0.49(3) 1 calc PR A 1
H30B H 0.1900 1.0567 -0.0907 0.077 Uiso 0.49(3) 1 calc PR A 1
C31 C 0.2044(5) 0.9597(11) -0.029(3) 0.080(9) Uani 0.49(3) 1 d PD A 1
H31A H 0.1949 0.9386 0.0288 0.096 Uiso 0.49(3) 1 calc PR A 1
H31B H 0.1919 0.9270 -0.0762 0.096 Uiso 0.49(3) 1 calc PR A 1
C30' C 0.1694(6) 1.0017(19) -0.0787(16) 0.072(8) Uani 0.51(3) 1 d PD A 2
H30C H 0.1854 1.0369 -0.1197 0.086 Uiso 0.51(3) 1 calc PR A 2
H30D H 0.1670 0.9566 -0.1111 0.086 Uiso 0.51(3) 1 calc PR A 2
C31' C 0.2103(6) 0.992(3) 0.0007(17) 0.087(9) Uani 0.51(3) 1 d PD A 2
H31C H 0.2135 1.0370 0.0340 0.105 Uiso 0.51(3) 1 calc PR A 2
H31D H 0.1960 0.9558 0.0413 0.105 Uiso 0.51(3) 1 calc PR A 2
C32 C 0.2688(3) 0.9707(5) -0.0358(6) 0.073(2) Uani 1 1 d D . .
C33 C 0.2913(4) 0.9068(5) -0.0587(6) 0.087(3) Uani 1 1 d . A .
H33 H 0.2676 0.8669 -0.0606 0.104 Uiso 1 1 calc R . .
C34 C 0.3467(4) 0.8990(5) -0.0788(6) 0.092(3) Uani 1 1 d . . .
H34 H 0.3608 0.8542 -0.0950 0.111 Uiso 1 1 calc R A .
C35 C 0.3640(4) 1.0185(5) -0.0521(6) 0.082(3) Uani 1 1 d . . .
H35 H 0.3896 1.0566 -0.0501 0.099 Uiso 1 1 calc R A .
C36 C 0.3059(4) 1.0283(5) -0.0299(6) 0.088(3) Uani 1 1 d . A .
H36 H 0.2926 1.0730 -0.0116 0.105 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.314(4) 3 ?
Cd1 O1 2.314(4) . ?
Cd1 O7 2.316(4) 3 ?
Cd1 O7 2.316(4) . ?
Cd1 N1 2.347(6) 3 ?
Cd1 N1 2.347(6) . ?
N1 C28 1.292(9) . ?
N1 C24 1.330(9) . ?
N2 C34 1.307(9) . ?
N2 C35 1.310(9) . ?
N2 H2 0.8600 . ?
O1 C1 1.266(8) . ?
O2 C1 1.258(8) . ?
O3 C3 1.364(7) . ?
O3 H3 0.8200 . ?
O4 C13 1.240(8) . ?
O5 C13 1.258(8) . ?
O6 C15 1.370(7) . ?
O6 H6 0.8200 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8499 . ?
O8 H8C 0.8500 . ?
O8 H8D 0.8500 . ?
O9 H9C 0.8499 . ?
O9 H9D 0.8500 . ?
C1 C4 1.513(8) . ?
C2 C3 1.389(8) . ?
C2 C7 1.433(9) . ?
C2 C12 1.499(8) . ?
C3 C4 1.423(8) . ?
C4 C5 1.372(9) . ?
C5 C6 1.399(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.407(9) . ?
C6 C11 1.438(9) . ?
C7 C8 1.412(9) . ?
C8 C9 1.366(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.521(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.523(9) . ?
C14 C15 1.401(8) . ?
C14 C19 1.415(8) . ?
C15 C16 1.420(8) . ?
C16 C17 1.332(8) . ?
C17 C18 1.415(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.418(8) . ?
C18 C23 1.445(9) . ?
C19 C20 1.429(8) . ?
C20 C21 1.360(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.398(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.364(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.383(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.360(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.371(10) . ?
C26 C29 1.508(8) . ?
C27 C28 1.387(10) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30' 1.519(9) . ?
C29 C30 1.525(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C29 H29D 0.9700 . ?
C30 C31 1.527(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.520(10) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C30' C31' 1.526(10) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' C32 1.522(10) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C32 C33 1.347(11) . ?
C32 C36 1.383(11) . ?
C33 C34 1.335(10) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.408(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 175.7(2) 3 . ?
O1 Cd1 O7 86.15(16) 3 3 ?
O1 Cd1 O7 96.84(16) . 3 ?
O1 Cd1 O7 96.84(16) 3 . ?
O1 Cd1 O7 86.15(16) . . ?
O7 Cd1 O7 91.4(2) 3 . ?
O1 Cd1 N1 79.67(18) 3 3 ?
O1 Cd1 N1 97.45(18) . 3 ?
O7 Cd1 N1 165.64(17) 3 3 ?
O7 Cd1 N1 88.1(2) . 3 ?
O1 Cd1 N1 97.45(18) 3 . ?
O1 Cd1 N1 79.67(18) . . ?
O7 Cd1 N1 88.1(2) 3 . ?
O7 Cd1 N1 165.64(17) . . ?
N1 Cd1 N1 95.9(3) 3 . ?
C28 N1 C24 115.5(7) . . ?
C28 N1 Cd1 123.8(6) . . ?
C24 N1 Cd1 119.4(6) . . ?
C34 N2 C35 123.0(7) . . ?
C34 N2 H2 118.5 . . ?
C35 N2 H2 118.5 . . ?
C1 O1 Cd1 126.8(4) . . ?
C3 O3 H3 109.5 . . ?
C15 O6 H6 109.5 . . ?
Cd1 O7 H7A 109.4 . . ?
Cd1 O7 H7B 109.0 . . ?
H7A O7 H7B 109.5 . . ?
H8C O8 H8D 108.2 . . ?
H9C O9 H9D 115.3 . . ?
O2 C1 O1 125.0(6) . . ?
O2 C1 C4 118.2(7) . . ?
O1 C1 C4 116.6(7) . . ?
C3 C2 C7 117.2(6) . . ?
C3 C2 C12 119.6(6) . . ?
C7 C2 C12 122.9(6) . . ?
O3 C3 C2 118.3(6) . . ?
O3 C3 C4 119.6(5) . . ?
C2 C3 C4 122.1(6) . . ?
C5 C4 C3 119.4(6) . . ?
C5 C4 C1 119.4(7) . . ?
C3 C4 C1 121.2(6) . . ?
C4 C5 C6 120.5(7) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C7 120.2(7) . . ?
C5 C6 C11 119.5(7) . . ?
C7 C6 C11 120.3(7) . . ?
C6 C7 C8 117.7(7) . . ?
C6 C7 C2 120.3(6) . . ?
C8 C7 C2 121.9(7) . . ?
C9 C8 C7 120.6(8) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 122.1(8) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C9 C10 C11 120.2(8) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 119.0(8) . . ?
C10 C11 H11 120.5 . . ?
C6 C11 H11 120.5 . . ?
C2 C12 C14 118.2(5) . . ?
C2 C12 H12A 107.8 . . ?
C14 C12 H12A 107.8 . . ?
C2 C12 H12B 107.8 . . ?
C14 C12 H12B 107.8 . . ?
H12A C12 H12B 107.1 . . ?
O4 C13 O5 124.4(6) . . ?
O4 C13 C16 118.9(7) . . ?
O5 C13 C16 116.7(7) . . ?
C15 C14 C19 116.9(6) . . ?
C15 C14 C12 120.3(6) . . ?
C19 C14 C12 122.3(6) . . ?
O6 C15 C14 118.2(6) . . ?
O6 C15 C16 119.4(6) . . ?
C14 C15 C16 122.4(6) . . ?
C17 C16 C15 119.2(6) . . ?
C17 C16 C13 120.3(6) . . ?
C15 C16 C13 120.5(6) . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C19 118.6(6) . . ?
C17 C18 C23 120.1(6) . . ?
C19 C18 C23 121.2(6) . . ?
C14 C19 C18 120.8(6) . . ?
C14 C19 C20 123.0(6) . . ?
C18 C19 C20 116.1(6) . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.7(6) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 119.1(7) . . ?
C22 C23 H23 120.4 . . ?
C18 C23 H23 120.4 . . ?
N1 C24 C25 123.3(8) . . ?
N1 C24 H24 118.3 . . ?
C25 C24 H24 118.3 . . ?
C26 C25 C24 121.0(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 115.2(7) . . ?
C25 C26 C29 122.7(9) . . ?
C27 C26 C29 122.1(10) . . ?
C26 C27 C28 120.1(8) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
N1 C28 C27 124.8(8) . . ?
N1 C28 H28 117.6 . . ?
C27 C28 H28 117.6 . . ?
C26 C29 C30' 115.2(13) . . ?
C26 C29 C30 114.5(12) . . ?
C30' C29 C30 30.8(8) . . ?
C26 C29 H29A 108.6 . . ?
C30' C29 H29A 130.2 . . ?
C30 C29 H29A 108.6 . . ?
C26 C29 H29B 108.6 . . ?
C30' C29 H29B 80.1 . . ?
C30 C29 H29B 108.6 . . ?
H29A C29 H29B 107.6 . . ?
C26 C29 H29C 107.5 . . ?
C30' C29 H29C 128.6 . . ?
C30 C29 H29C 105.3 . . ?
H29A C29 H29C 4.9 . . ?
H29B C29 H29C 112.3 . . ?
C26 C29 H29D 107.7 . . ?
C30' C29 H29D 86.4 . . ?
C30 C29 H29D 114.4 . . ?
H29A C29 H29D 102.2 . . ?
H29B C29 H29D 6.5 . . ?
H29C C29 H29D 107.0 . . ?
C29 C30 C31 114.1(14) . . ?
C29 C30 H30A 108.7 . . ?
C31 C30 H30A 108.7 . . ?
C29 C30 H30B 108.7 . . ?
C31 C30 H30B 108.7 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 109.8(13) . . ?
C32 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C29 C30' C31' 114.9(13) . . ?
C29 C30' H30C 108.5 . . ?
C31' C30' H30C 108.5 . . ?
C29 C30' H30D 108.5 . . ?
C31' C30' H30D 108.5 . . ?
H30C C30' H30D 107.5 . . ?
C32 C31' C30' 108.6(12) . . ?
C32 C31' H31C 110.0 . . ?
C30' C31' H31C 110.0 . . ?
C32 C31' H31D 110.0 . . ?
C30' C31' H31D 110.0 . . ?
H31C C31' H31D 108.4 . . ?
C33 C32 C36 117.3(7) . . ?
C33 C32 C31 106.4(10) . . ?
C36 C32 C31 136.1(11) . . ?
C33 C32 C31' 133(2) . . ?
C36 C32 C31' 109(2) . . ?
C31 C32 C31' 29.2(13) . . ?
C34 C33 C32 122.1(8) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N2 C34 C33 120.0(8) . . ?
N2 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
N2 C35 C36 118.3(7) . . ?
N2 C35 H35 120.9 . . ?
C36 C35 H35 120.9 . . ?
C32 C36 C35 119.2(8) . . ?
C32 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.094
_database_code_depnum_ccdc_archive 'CCDC 1004652'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_110601g

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H28 N4 O6 Zn'
_chemical_formula_weight         641.96

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   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.1085(12)
_cell_length_b                   16.6562(16)
_cell_length_c                   13.6422(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.1850(10)
_cell_angle_gamma                90.00
_cell_volume                     2976.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      2.864
_cell_measurement_theta_max      27.787

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7204
_exptl_absorpt_correction_T_max  0.8104
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14885
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5232
_reflns_number_gt                3417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.1463P)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         5232
_refine_ls_number_parameters     399
_refine_ls_number_restraints     1122
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.2213
_refine_ls_wR_factor_gt          0.1958
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.38658(5) 0.45631(4) 1.14038(4) 0.0420(3) Uani 1 1 d . . .
N1 N 0.3001(4) 0.5375(3) 1.0648(4) 0.0492(11) Uani 1 1 d U . .
N2 N 0.2497(5) 0.6260(3) 0.9546(4) 0.0674(15) Uani 1 1 d DU . .
N3 N 0.2164(7) 0.9015(5) 1.0891(5) 0.120(2) Uani 1 1 d DU . .
C32 C 0.2097(6) 1.0057(4) 1.1766(6) 0.083(2) Uani 1 1 d U . .
H32 H 0.2160 1.0585 1.1980 0.099 Uiso 1 1 calc R . .
O1 O 0.4202(3) 0.3736(2) 1.0481(3) 0.0496(10) Uani 1 1 d U . .
O2 O 0.3484(3) 0.2679(2) 1.1165(3) 0.0570(11) Uani 1 1 d U . .
O3 O 0.3680(3) 0.1293(2) 1.0390(3) 0.0519(10) Uani 1 1 d U . .
H3 H 0.3414 0.1636 1.0728 0.078 Uiso 1 1 calc R . .
O4 O 0.0185(3) -0.0117(2) 0.6614(3) 0.0471(9) Uani 1 1 d U . .
O5 O 0.0586(3) 0.0835(3) 0.7680(4) 0.0681(13) Uani 1 1 d U . .
O6 O 0.2298(3) 0.0806(2) 0.8618(3) 0.0524(10) Uani 1 1 d U . .
H6 H 0.1677 0.0862 0.8567 0.079 Uiso 1 1 calc R . .
C1 C 0.3964(4) 0.3000(3) 1.0510(4) 0.0431(13) Uani 1 1 d U . .
C2 C 0.4449(4) 0.1190(3) 0.8857(4) 0.0392(11) Uani 1 1 d U . .
C3 C 0.4146(4) 0.1655(3) 0.9631(4) 0.0382(11) Uani 1 1 d U . .
C4 C 0.4306(4) 0.2501(3) 0.9655(4) 0.0402(12) Uani 1 1 d U . .
C5 C 0.4777(4) 0.2861(3) 0.8881(4) 0.0422(12) Uani 1 1 d U . .
H5 H 0.4882 0.3413 0.8894 0.051 Uiso 1 1 calc R . .
C6 C 0.5099(4) 0.2423(3) 0.8078(4) 0.0437(12) Uani 1 1 d U . .
C7 C 0.4939(4) 0.1566(3) 0.8074(4) 0.0419(12) Uani 1 1 d U . .
C8 C 0.5317(4) 0.1144(4) 0.7247(4) 0.0527(14) Uani 1 1 d U . .
H8 H 0.5247 0.0589 0.7214 0.063 Uiso 1 1 calc R . .
C9 C 0.5778(5) 0.1541(4) 0.6504(5) 0.0643(17) Uani 1 1 d U . .
H9 H 0.6008 0.1249 0.5975 0.077 Uiso 1 1 calc R . .
C10 C 0.5911(5) 0.2367(4) 0.6521(5) 0.0685(18) Uani 1 1 d U . .
H10 H 0.6231 0.2624 0.6011 0.082 Uiso 1 1 calc R . .
C11 C 0.5569(5) 0.2798(4) 0.7289(5) 0.0599(15) Uani 1 1 d U . .
H11 H 0.5648 0.3353 0.7292 0.072 Uiso 1 1 calc R . .
C12 C 0.4310(4) 0.0287(3) 0.8874(4) 0.0436(13) Uani 1 1 d U . .
H12A H 0.4077 0.0138 0.9516 0.052 Uiso 1 1 calc R . .
H12B H 0.4973 0.0041 0.8803 0.052 Uiso 1 1 calc R . .
C13 C 0.0805(4) 0.0229(3) 0.7211(4) 0.0450(13) Uani 1 1 d U . .
C14 C 0.3569(4) -0.0078(3) 0.8098(4) 0.0408(12) Uani 1 1 d U . .
C15 C 0.2590(4) 0.0209(3) 0.8012(4) 0.0390(12) Uani 1 1 d U . .
C16 C 0.1865(4) -0.0105(3) 0.7307(4) 0.0394(12) Uani 1 1 d U . .
C17 C 0.2166(4) -0.0714(3) 0.6704(4) 0.0402(12) Uani 1 1 d U . .
H17 H 0.1708 -0.0907 0.6222 0.048 Uiso 1 1 calc R . .
C18 C 0.3136(4) -0.1053(3) 0.6792(4) 0.0418(12) Uani 1 1 d U . .
C19 C 0.3857(4) -0.0731(3) 0.7507(4) 0.0411(12) Uani 1 1 d U . .
C20 C 0.4830(5) -0.1126(4) 0.7587(5) 0.0606(15) Uani 1 1 d U . .
H20 H 0.5322 -0.0933 0.8037 0.073 Uiso 1 1 calc R . .
C21 C 0.5055(5) -0.1765(4) 0.7033(5) 0.0705(18) Uani 1 1 d U . .
H21 H 0.5691 -0.2008 0.7118 0.085 Uiso 1 1 calc R . .
C22 C 0.4350(5) -0.2073(4) 0.6327(5) 0.0692(18) Uani 1 1 d U . .
H22 H 0.4522 -0.2509 0.5942 0.083 Uiso 1 1 calc R . .
C23 C 0.3408(5) -0.1722(4) 0.6214(5) 0.0579(15) Uani 1 1 d U . .
H23 H 0.2938 -0.1926 0.5751 0.069 Uiso 1 1 calc R . .
C24 C 0.3278(5) 0.5864(4) 0.9961(4) 0.0575(15) Uani 1 1 d U . .
H24 H 0.3950 0.5929 0.9782 0.069 Uiso 1 1 calc R . .
C25 C 0.1964(6) 0.5474(4) 1.0647(7) 0.083(2) Uani 1 1 d U . .
H25 H 0.1531 0.5201 1.1056 0.100 Uiso 1 1 calc R . .
C26 C 0.1663(7) 0.6016(5) 0.9979(7) 0.096(2) Uani 1 1 d U . .
H26 H 0.0998 0.6189 0.9844 0.115 Uiso 1 1 calc R . .
C27 C 0.2535(8) 0.6809(4) 0.8716(5) 0.099(2) Uani 1 1 d DU . .
H27A H 0.3116 0.6661 0.8334 0.119 Uiso 1 1 calc R . .
H27B H 0.1926 0.6724 0.8303 0.119 Uiso 1 1 calc R . .
C28 C 0.2608(11) 0.7626(6) 0.8923(7) 0.146(3) Uani 1 1 d DU . .
H28A H 0.2025 0.7866 0.8575 0.176 Uiso 1 1 calc R . .
H28B H 0.3203 0.7807 0.8584 0.176 Uiso 1 1 calc R . .
C29 C 0.2675(9) 0.8057(6) 0.9919(7) 0.134(3) Uani 1 1 d DU . .
H29A H 0.2663 0.7670 1.0450 0.161 Uiso 1 1 calc R . .
H29B H 0.3302 0.8364 0.9985 0.161 Uiso 1 1 calc R . .
C30 C 0.1808(9) 0.8578(7) 0.9947(7) 0.146(3) Uani 1 1 d DU . .
H30A H 0.1173 0.8289 1.0018 0.175 Uiso 1 1 calc R . .
H30B H 0.1752 0.8934 0.9385 0.175 Uiso 1 1 calc R . .
C31 C 0.2251(7) 0.9818(5) 1.0849(6) 0.091(2) Uani 1 1 d U . .
H31 H 0.2388 1.0134 1.0307 0.109 Uiso 1 1 calc R . .
N4 N 0.1836(4) 0.9435(3) 1.2349(4) 0.0557(13) Uani 1 1 d U . .
C33 C 0.1898(8) 0.8821(5) 1.1809(6) 0.100(2) Uani 1 1 d U . .
H33 H 0.1777 0.8300 1.2018 0.120 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.929(3) . ?
Zn1 O4 1.972(4) 4_666 ?
Zn1 N4 1.976(5) 2_547 ?
Zn1 N1 2.021(5) . ?
N1 C24 1.304(7) . ?
N1 C25 1.369(9) . ?
N2 C24 1.326(8) . ?
N2 C26 1.326(10) . ?
N2 C27 1.458(7) . ?
N3 C31 1.344(10) . ?
N3 C33 1.351(9) . ?
N3 C30 1.536(8) . ?
C32 C31 1.336(10) . ?
C32 N4 1.357(8) . ?
C32 H32 0.9300 . ?
O1 C1 1.265(6) . ?
O2 C1 1.234(6) . ?
O3 C3 1.363(6) . ?
O3 H3 0.8200 . ?
O4 C13 1.267(7) . ?
O4 Zn1 1.972(4) 4_565 ?
O5 C13 1.236(7) . ?
O6 C15 1.359(6) . ?
O6 H6 0.8200 . ?
C1 C4 1.514(7) . ?
C2 C3 1.380(7) . ?
C2 C7 1.414(7) . ?
C2 C12 1.515(7) . ?
C3 C4 1.425(7) . ?
C4 C5 1.381(7) . ?
C5 C6 1.395(7) . ?
C5 H5 0.9300 . ?
C6 C11 1.407(7) . ?
C6 C7 1.441(8) . ?
C7 C8 1.434(7) . ?
C8 C9 1.370(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.361(8) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.534(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.498(8) . ?
C14 C15 1.371(7) . ?
C14 C19 1.414(7) . ?
C15 C16 1.425(7) . ?
C16 C17 1.374(7) . ?
C17 C18 1.392(7) . ?
C17 H17 0.9300 . ?
C18 C23 1.418(8) . ?
C18 C19 1.436(7) . ?
C19 C20 1.435(8) . ?
C20 C21 1.344(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.331(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.392(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.536(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.432(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31 0.9300 . ?
N4 C33 1.265(9) . ?
N4 Zn1 1.976(5) 2_557 ?
C33 H33 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O4 102.02(16) . 4_666 ?
O1 Zn1 N4 127.61(18) . 2_547 ?
O4 Zn1 N4 111.1(2) 4_666 2_547 ?
O1 Zn1 N1 106.42(18) . . ?
O4 Zn1 N1 103.45(17) 4_666 . ?
N4 Zn1 N1 103.9(2) 2_547 . ?
C24 N1 C25 103.1(5) . . ?
C24 N1 Zn1 128.2(4) . . ?
C25 N1 Zn1 128.3(4) . . ?
C24 N2 C26 107.0(6) . . ?
C24 N2 C27 126.5(7) . . ?
C26 N2 C27 126.3(7) . . ?
C31 N3 C33 107.6(7) . . ?
C31 N3 C30 117.3(8) . . ?
C33 N3 C30 125.7(8) . . ?
C31 C32 N4 111.9(7) . . ?
C31 C32 H32 124.1 . . ?
N4 C32 H32 124.1 . . ?
C1 O1 Zn1 127.5(4) . . ?
C3 O3 H3 109.5 . . ?
C13 O4 Zn1 114.7(4) . 4_565 ?
C15 O6 H6 109.5 . . ?
O2 C1 O1 125.1(5) . . ?
O2 C1 C4 119.6(5) . . ?
O1 C1 C4 115.3(5) . . ?
C3 C2 C7 118.8(5) . . ?
C3 C2 C12 120.5(5) . . ?
C7 C2 C12 120.7(5) . . ?
O3 C3 C2 118.9(5) . . ?
O3 C3 C4 119.3(4) . . ?
C2 C3 C4 121.8(5) . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C1 120.3(5) . . ?
C3 C4 C1 120.9(5) . . ?
C4 C5 C6 122.1(5) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C11 121.5(5) . . ?
C5 C6 C7 118.2(5) . . ?
C11 C6 C7 120.3(5) . . ?
C2 C7 C8 123.9(5) . . ?
C2 C7 C6 120.4(5) . . ?
C8 C7 C6 115.7(5) . . ?
C9 C8 C7 121.4(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 121.7(6) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 121.4(6) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
C2 C12 C14 117.2(4) . . ?
C2 C12 H12A 108.0 . . ?
C14 C12 H12A 108.0 . . ?
C2 C12 H12B 108.0 . . ?
C14 C12 H12B 108.0 . . ?
H12A C12 H12B 107.2 . . ?
O5 C13 O4 123.3(5) . . ?
O5 C13 C16 119.4(5) . . ?
O4 C13 C16 117.2(5) . . ?
C15 C14 C19 119.2(5) . . ?
C15 C14 C12 119.2(5) . . ?
C19 C14 C12 121.5(5) . . ?
O6 C15 C14 119.2(5) . . ?
O6 C15 C16 118.9(5) . . ?
C14 C15 C16 121.9(5) . . ?
C17 C16 C15 118.4(5) . . ?
C17 C16 C13 120.5(5) . . ?
C15 C16 C13 121.0(5) . . ?
C16 C17 C18 122.0(5) . . ?
C16 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C17 C18 C23 121.2(5) . . ?
C17 C18 C19 118.9(5) . . ?
C23 C18 C19 119.9(5) . . ?
C14 C19 C20 124.4(5) . . ?
C14 C19 C18 119.4(5) . . ?
C20 C19 C18 116.1(5) . . ?
C21 C20 C19 122.2(6) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 121.4(6) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C18 121.1(6) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N1 C24 N2 112.8(6) . . ?
N1 C24 H24 123.6 . . ?
N2 C24 H24 123.6 . . ?
C26 C25 N1 110.6(7) . . ?
C26 C25 H25 124.7 . . ?
N1 C25 H25 124.7 . . ?
N2 C26 C25 106.5(7) . . ?
N2 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
C28 C27 N2 117.4(7) . . ?
C28 C27 H27A 108.0 . . ?
N2 C27 H27A 108.0 . . ?
C28 C27 H27B 108.0 . . ?
N2 C27 H27B 108.0 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 C29 129.5(9) . . ?
C27 C28 H28A 104.9 . . ?
C29 C28 H28A 104.9 . . ?
C27 C28 H28B 104.9 . . ?
C29 C28 H28B 104.9 . . ?
H28A C28 H28B 105.8 . . ?
C30 C29 C28 106.8(9) . . ?
C30 C29 H29A 110.4 . . ?
C28 C29 H29A 110.4 . . ?
C30 C29 H29B 110.4 . . ?
C28 C29 H29B 110.4 . . ?
H29A C29 H29B 108.6 . . ?
C29 C30 N3 95.4(8) . . ?
C29 C30 H30A 112.7 . . ?
N3 C30 H30A 112.7 . . ?
C29 C30 H30B 112.7 . . ?
N3 C30 H30B 112.7 . . ?
H30A C30 H30B 110.2 . . ?
C32 C31 N3 103.9(7) . . ?
C32 C31 H31 128.1 . . ?
N3 C31 H31 128.1 . . ?
C33 N4 C32 104.6(6) . . ?
C33 N4 Zn1 129.2(5) . 2_557 ?
C32 N4 Zn1 123.9(4) . 2_557 ?
N4 C33 N3 111.9(7) . . ?
N4 C33 H33 124.1 . . ?
N3 C33 H33 124.1 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 1004653'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100201b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H30 Cd N4 O7'
_chemical_formula_weight         707.01

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_hall  '-P 1'

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

_cell_length_a                   11.0849(13)
_cell_length_b                   11.6224(14)
_cell_length_c                   13.0516(15)
_cell_angle_alpha                71.1410(10)
_cell_angle_beta                 86.977(2)
_cell_angle_gamma                69.7960(10)
_cell_volume                     1490.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1168
_cell_measurement_theta_min      2.462
_cell_measurement_theta_max      18.361

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_T_max  0.9323
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7930
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.1397
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5182
_reflns_number_gt                2655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0289P)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         5182
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1181
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1031
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   0.838
_refine_ls_restrained_S_all      0.838
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.49115(5) 0.20208(5) 1.13691(4) 0.05424(19) Uani 1 1 d . . .
O1 O 0.5951(4) 0.2147(4) 0.9773(3) 0.0634(13) Uani 1 1 d . . .
O2 O 0.6777(5) 0.3691(5) 0.9581(4) 0.0805(16) Uani 1 1 d . . .
O3 O 0.8275(4) 0.4148(4) 0.8084(3) 0.0625(13) Uani 1 1 d . . .
H3 H 0.7924 0.4156 0.8652 0.094 Uiso 1 1 calc R . .
O4 O 1.3199(4) -0.0279(4) 0.7584(4) 0.0718(14) Uani 1 1 d . . .
O5 O 1.4636(5) 0.0172(4) 0.8318(4) 0.0671(13) Uani 1 1 d . . .
O6 O 1.1154(4) 0.1537(4) 0.6561(3) 0.0646(13) Uani 1 1 d . . .
H6 H 1.1735 0.0829 0.6718 0.097 Uiso 1 1 calc R . .
O7 O 0.5325(6) 0.3896(5) 1.1168(4) 0.121(2) Uani 1 1 d . . .
H7A H 0.5807 0.3825 1.0647 0.146 Uiso 1 1 d R . .
H7B H 0.4700 0.4611 1.0948 0.146 Uiso 1 1 d R . .
N1 N 0.4213(6) 0.2446(6) 1.2905(5) 0.078(2) Uani 1 1 d . . .
N2 N 0.4009(6) 0.3160(6) 1.4288(5) 0.0773(19) Uani 1 1 d . . .
N3 N 0.2977(5) 0.2301(5) 1.0699(4) 0.0475(13) Uani 1 1 d . . .
N4 N 0.1561(6) 0.1771(6) 1.0019(4) 0.0556(15) Uani 1 1 d . . .
C1 C 0.6590(6) 0.2823(7) 0.9280(5) 0.0526(17) Uani 1 1 d . . .
C2 C 0.8506(6) 0.3164(6) 0.6738(5) 0.0458(16) Uani 1 1 d . . .
C3 C 0.7971(6) 0.3324(6) 0.7680(5) 0.0471(16) Uani 1 1 d . . .
C4 C 0.7144(6) 0.2667(5) 0.8243(5) 0.0421(15) Uani 1 1 d . . .
C5 C 0.6826(6) 0.1885(6) 0.7806(5) 0.0532(18) Uani 1 1 d . . .
H5 H 0.6282 0.1451 0.8166 0.064 Uiso 1 1 calc R . .
C6 C 0.7304(7) 0.1716(6) 0.6818(5) 0.0592(19) Uani 1 1 d . . .
C7 C 0.8160(6) 0.2353(6) 0.6291(5) 0.0514(17) Uani 1 1 d . . .
C8 C 0.8604(7) 0.2160(7) 0.5302(5) 0.073(2) Uani 1 1 d . . .
H8 H 0.9179 0.2549 0.4937 0.087 Uiso 1 1 calc R . .
C9 C 0.8206(8) 0.1414(8) 0.4873(6) 0.095(3) Uani 1 1 d . . .
H9 H 0.8500 0.1315 0.4215 0.114 Uiso 1 1 calc R . .
C10 C 0.7354(9) 0.0792(8) 0.5419(7) 0.108(3) Uani 1 1 d . . .
H10 H 0.7094 0.0280 0.5123 0.129 Uiso 1 1 calc R . .
C11 C 0.6919(8) 0.0941(7) 0.6365(6) 0.082(3) Uani 1 1 d . . .
H11 H 0.6359 0.0528 0.6723 0.098 Uiso 1 1 calc R . .
C12 C 0.9331(6) 0.3956(6) 0.6184(5) 0.0531(17) Uani 1 1 d . . .
H12A H 0.9468 0.3889 0.5462 0.064 Uiso 1 1 calc R . .
H12B H 0.8853 0.4858 0.6100 0.064 Uiso 1 1 calc R . .
C13 C 1.3592(7) 0.0525(7) 0.7796(5) 0.0547(19) Uani 1 1 d . . .
C14 C 1.0627(6) 0.3584(6) 0.6751(5) 0.0478(17) Uani 1 1 d . . .
C15 C 1.1511(7) 0.2356(7) 0.6935(5) 0.0496(17) Uani 1 1 d . . .
C16 C 1.2746(6) 0.1912(7) 0.7467(5) 0.0480(17) Uani 1 1 d . . .
C17 C 1.3091(6) 0.2784(7) 0.7772(5) 0.0511(17) Uani 1 1 d . . .
H17 H 1.3908 0.2521 0.8102 0.061 Uiso 1 1 calc R . .
C18 C 1.2262(7) 0.4051(7) 0.7606(5) 0.0530(18) Uani 1 1 d . . .
C19 C 1.1003(7) 0.4459(7) 0.7116(5) 0.0507(18) Uani 1 1 d . . .
C20 C 1.0169(7) 0.5725(7) 0.7019(5) 0.0584(19) Uani 1 1 d . . .
H20 H 0.9334 0.6014 0.6715 0.070 Uiso 1 1 calc R . .
C21 C 1.0570(8) 0.6534(7) 0.7365(6) 0.070(2) Uani 1 1 d . . .
H21 H 1.0005 0.7369 0.7281 0.084 Uiso 1 1 calc R . .
C22 C 1.1813(8) 0.6135(8) 0.7844(6) 0.073(2) Uani 1 1 d . . .
H22 H 1.2067 0.6695 0.8081 0.088 Uiso 1 1 calc R . .
C23 C 1.2637(7) 0.4924(7) 0.7956(5) 0.064(2) Uani 1 1 d . . .
H23 H 1.3465 0.4657 0.8268 0.077 Uiso 1 1 calc R . .
C24 C 0.4558(8) 0.3130(8) 1.3378(6) 0.087(3) Uani 1 1 d . . .
H24 H 0.5136 0.3554 1.3096 0.104 Uiso 1 1 calc R . .
C25 C 0.3329(9) 0.2100(8) 1.3527(8) 0.105(3) Uani 1 1 d . . .
H25 H 0.2864 0.1630 1.3389 0.127 Uiso 1 1 calc R . .
C26 C 0.3199(10) 0.2525(8) 1.4385(7) 0.111(3) Uani 1 1 d . . .
H26 H 0.2648 0.2398 1.4938 0.134 Uiso 1 1 calc R . .
C27 C 0.4158(8) 0.3825(8) 1.5039(6) 0.093(3) Uani 1 1 d . . .
H27A H 0.3314 0.4357 1.5172 0.111 Uiso 1 1 calc R . .
H27B H 0.4561 0.3183 1.5727 0.111 Uiso 1 1 calc R . .
C28 C 0.4940(8) 0.4643(7) 1.4607(6) 0.077(2) Uani 1 1 d . . .
H28A H 0.4550 0.5275 1.3912 0.092 Uiso 1 1 calc R . .
H28B H 0.5793 0.4109 1.4491 0.092 Uiso 1 1 calc R . .
C29 C 0.2794(7) 0.1446(6) 1.0332(5) 0.0537(18) Uani 1 1 d . . .
H29 H 0.3446 0.0702 1.0294 0.064 Uiso 1 1 calc R . .
C30 C 0.0903(7) 0.2895(7) 1.0201(6) 0.075(2) Uani 1 1 d . . .
H30 H 0.0024 0.3356 1.0069 0.089 Uiso 1 1 calc R . .
C31 C 0.1788(7) 0.3208(7) 1.0614(6) 0.070(2) Uani 1 1 d . . .
H31 H 0.1608 0.3946 1.0813 0.084 Uiso 1 1 calc R . .
C32 C 0.1044(6) 0.1034(6) 0.9557(5) 0.0626(19) Uani 1 1 d . . .
H32A H 0.1758 0.0363 0.9395 0.075 Uiso 1 1 calc R . .
H32B H 0.0561 0.1610 0.8877 0.075 Uiso 1 1 calc R . .
C33 C 0.0197(6) 0.0418(6) 1.0266(5) 0.0580(18) Uani 1 1 d . . .
H33A H -0.0566 0.1082 1.0378 0.070 Uiso 1 1 calc R . .
H33B H 0.0648 -0.0120 1.0967 0.070 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.235(5) . ?
Cd1 N1 2.253(6) . ?
Cd1 O7 2.310(5) . ?
Cd1 O1 2.314(4) . ?
Cd1 O5 2.319(4) 2_757 ?
Cd1 O4 2.437(5) 2_757 ?
Cd1 C13 2.722(8) 2_757 ?
O1 C1 1.242(6) . ?
O2 C1 1.273(6) . ?
O3 C3 1.370(6) . ?
O3 H3 0.8200 . ?
O4 C13 1.264(7) . ?
O4 Cd1 2.437(5) 2_757 ?
O5 C13 1.244(7) . ?
O5 Cd1 2.319(4) 2_757 ?
O6 C15 1.372(6) . ?
O6 H6 0.8200 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
N1 C24 1.308(7) . ?
N1 C25 1.326(9) . ?
N2 C24 1.310(8) . ?
N2 C26 1.323(9) . ?
N2 C27 1.478(8) . ?
N3 C29 1.310(6) . ?
N3 C31 1.356(7) . ?
N4 C29 1.335(7) . ?
N4 C30 1.348(7) . ?
N4 C32 1.462(7) . ?
C1 C4 1.496(8) . ?
C2 C3 1.376(7) . ?
C2 C7 1.416(7) . ?
C2 C12 1.513(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.361(7) . ?
C5 C6 1.415(7) . ?
C5 H5 0.9300 . ?
C6 C11 1.407(8) . ?
C6 C7 1.418(7) . ?
C7 C8 1.415(8) . ?
C8 C9 1.364(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.410(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.344(9) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C14 1.508(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C16 1.488(8) . ?
C13 Cd1 2.722(8) 2_757 ?
C14 C15 1.375(8) . ?
C14 C19 1.436(8) . ?
C15 C16 1.415(8) . ?
C16 C17 1.370(7) . ?
C17 C18 1.392(8) . ?
C17 H17 0.9300 . ?
C18 C23 1.422(8) . ?
C18 C19 1.422(8) . ?
C19 C20 1.411(8) . ?
C20 C21 1.367(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.353(8) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.345(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.464(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C28 1.549(10) 2_668 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9300 . ?
C30 C31 1.347(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.481(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C33 1.542(10) 2_557 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?

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
N3 Cd1 N1 95.7(2) . . ?
N3 Cd1 O7 115.7(2) . . ?
N1 Cd1 O7 77.5(2) . . ?
N3 Cd1 O1 97.33(16) . . ?
N1 Cd1 O1 159.07(19) . . ?
O7 Cd1 O1 82.06(16) . . ?
N3 Cd1 O5 85.87(18) . 2_757 ?
N1 Cd1 O5 108.0(2) . 2_757 ?
O7 Cd1 O5 157.51(19) . 2_757 ?
O1 Cd1 O5 89.25(15) . 2_757 ?
N3 Cd1 O4 139.54(16) . 2_757 ?
N1 Cd1 O4 89.1(2) . 2_757 ?
O7 Cd1 O4 104.57(19) . 2_757 ?
O1 Cd1 O4 91.51(16) . 2_757 ?
O5 Cd1 O4 54.73(15) 2_757 2_757 ?
N3 Cd1 C13 112.7(2) . 2_757 ?
N1 Cd1 C13 100.3(2) . 2_757 ?
O7 Cd1 C13 131.5(2) . 2_757 ?
O1 Cd1 C13 89.61(16) . 2_757 ?
O5 Cd1 C13 27.09(16) 2_757 2_757 ?
O4 Cd1 C13 27.67(16) 2_757 2_757 ?
C1 O1 Cd1 132.5(4) . . ?
C3 O3 H3 109.5 . . ?
C13 O4 Cd1 88.8(4) . 2_757 ?
C13 O5 Cd1 94.8(4) . 2_757 ?
C15 O6 H6 109.5 . . ?
Cd1 O7 H7A 94.0 . . ?
Cd1 O7 H7B 117.6 . . ?
H7A O7 H7B 108.4 . . ?
C24 N1 C25 103.4(6) . . ?
C24 N1 Cd1 128.1(6) . . ?
C25 N1 Cd1 128.5(5) . . ?
C24 N2 C26 105.8(6) . . ?
C24 N2 C27 129.0(7) . . ?
C26 N2 C27 125.1(7) . . ?
C29 N3 C31 104.3(6) . . ?
C29 N3 Cd1 121.7(5) . . ?
C31 N3 Cd1 133.9(5) . . ?
C29 N4 C30 107.3(5) . . ?
C29 N4 C32 125.4(6) . . ?
C30 N4 C32 127.2(6) . . ?
O1 C1 O2 124.2(6) . . ?
O1 C1 C4 119.2(6) . . ?
O2 C1 C4 116.6(6) . . ?
C3 C2 C7 118.0(5) . . ?
C3 C2 C12 118.3(5) . . ?
C7 C2 C12 123.5(5) . . ?
O3 C3 C2 117.5(5) . . ?
O3 C3 C4 119.6(5) . . ?
C2 C3 C4 122.9(5) . . ?
C5 C4 C3 118.4(5) . . ?
C5 C4 C1 119.0(5) . . ?
C3 C4 C1 122.6(5) . . ?
C4 C5 C6 121.5(6) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C11 C6 C5 120.3(6) . . ?
C11 C6 C7 120.9(6) . . ?
C5 C6 C7 118.8(6) . . ?
C8 C7 C2 123.0(6) . . ?
C8 C7 C6 116.6(6) . . ?
C2 C7 C6 120.3(6) . . ?
C9 C8 C7 121.3(6) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.6(7) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 120.0(7) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.5(7) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
C14 C12 C2 116.1(5) . . ?
C14 C12 H12A 108.3 . . ?
C2 C12 H12A 108.3 . . ?
C14 C12 H12B 108.3 . . ?
C2 C12 H12B 108.3 . . ?
H12A C12 H12B 107.4 . . ?
O5 C13 O4 121.5(7) . . ?
O5 C13 C16 119.4(6) . . ?
O4 C13 C16 118.9(7) . . ?
O5 C13 Cd1 58.1(4) . 2_757 ?
O4 C13 Cd1 63.5(4) . 2_757 ?
C16 C13 Cd1 173.6(4) . 2_757 ?
C15 C14 C19 117.1(6) . . ?
C15 C14 C12 119.8(6) . . ?
C19 C14 C12 123.1(6) . . ?
O6 C15 C14 116.7(6) . . ?
O6 C15 C16 119.3(6) . . ?
C14 C15 C16 124.0(6) . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 C13 120.3(7) . . ?
C15 C16 C13 122.0(6) . . ?
C16 C17 C18 122.4(6) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C23 121.1(7) . . ?
C17 C18 C19 119.2(6) . . ?
C23 C18 C19 119.7(7) . . ?
C20 C19 C18 117.4(6) . . ?
C20 C19 C14 122.8(7) . . ?
C18 C19 C14 119.8(7) . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.6(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 119.1(7) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C18 121.2(7) . . ?
C22 C23 H23 119.4 . . ?
C18 C23 H23 119.4 . . ?
N1 C24 N2 113.5(7) . . ?
N1 C24 H24 123.3 . . ?
N2 C24 H24 123.3 . . ?
N1 C25 C26 110.5(8) . . ?
N1 C25 H25 124.7 . . ?
C26 C25 H25 124.7 . . ?
N2 C26 C25 106.6(8) . . ?
N2 C26 H26 126.7 . . ?
C25 C26 H26 126.7 . . ?
C28 C27 N2 112.0(6) . . ?
C28 C27 H27A 109.2 . . ?
N2 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
N2 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C27 C28 C28 111.3(7) . 2_668 ?
C27 C28 H28A 109.4 . . ?
C28 C28 H28A 109.4 2_668 . ?
C27 C28 H28B 109.4 . . ?
C28 C28 H28B 109.4 2_668 . ?
H28A C28 H28B 108.0 . . ?
N3 C29 N4 111.9(6) . . ?
N3 C29 H29 124.0 . . ?
N4 C29 H29 124.0 . . ?
C31 C30 N4 105.5(6) . . ?
C31 C30 H30 127.2 . . ?
N4 C30 H30 127.2 . . ?
C30 C31 N3 110.9(6) . . ?
C30 C31 H31 124.6 . . ?
N3 C31 H31 124.6 . . ?
N4 C32 C33 114.5(5) . . ?
N4 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N4 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 C33 109.7(6) . 2_557 ?
C32 C33 H33A 109.7 . . ?
C33 C33 H33A 109.7 2_557 . ?
C32 C33 H33B 109.7 . . ?
C33 C33 H33B 109.7 2_557 . ?
H33A C33 H33B 108.2 . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 1004654'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H70 Cd3 Cl2 N12 O12'
_chemical_formula_sum            'C76 H70 Cd3 Cl2 N12 O12'
_chemical_formula_weight         1751.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.3381(5)
_cell_length_b                   25.7913(12)
_cell_length_c                   15.3127(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.891(4)
_cell_angle_gamma                90.00
_cell_volume                     3668.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    121.30(10)
_cell_measurement_reflns_used    2906
_cell_measurement_theta_min      2.5673
_cell_measurement_theta_max      28.3767

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      121.30(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13261
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6457
_reflns_number_gt                5115
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_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)+(0.0287P)²+17.7638P] 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         6457
_refine_ls_number_parameters     488
_refine_ls_number_restraints     1366
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.43989(5) 0.491991(16) 0.22831(3) 0.02436(13) Uani 1 1 d U . .
Cd2 Cd 0.5000 0.5000 0.5000 0.02976(18) Uani 1 2 d SU . .
Cl1 Cl 0.39977(19) 0.43678(6) 0.36118(9) 0.0318(4) Uani 1 1 d U . .
N1 N 0.3660(5) 0.42908(19) 0.1267(3) 0.0273(11) Uani 1 1 d U . .
N2 N 0.2739(5) 0.3559(2) 0.0741(4) 0.0354(13) Uani 1 1 d U . .
N3 N 0.3371(7) 0.1170(2) 0.0296(4) 0.0468(15) Uani 1 1 d U . .
N4 N 0.1988(6) 0.0479(2) 0.0205(4) 0.0390(14) Uani 1 1 d U . .
N5 N 0.6766(5) 0.4812(2) 0.2065(4) 0.0370(13) Uani 1 1 d U A .
N6 N 0.8736(5) 0.4636(2) 0.1435(4) 0.0384(13) Uani 1 1 d DU . .
O1 O 0.3722(5) 0.43580(15) 0.5725(3) 0.0315(10) Uani 1 1 d U . .
O2 O 0.4973(5) 0.43053(16) 0.7050(3) 0.0363(11) Uani 1 1 d U . .
O3 O 0.2494(5) 0.35407(16) 0.5065(3) 0.0309(10) Uani 1 1 d U . .
H3 H 0.2658 0.3850 0.5143 0.046 Uiso 1 1 calc R . .
O4 O 0.2694(4) 0.04151(16) 0.2972(3) 0.0302(10) Uani 1 1 d U . .
O5 O 0.1140(4) 0.05839(15) 0.3945(3) 0.0272(9) Uani 1 1 d U . .
O6 O 0.1243(4) 0.14403(16) 0.4754(3) 0.0304(10) Uani 1 1 d U . .
H6 H 0.1037 0.1137 0.4645 0.046 Uiso 1 1 calc R . .
C1 C 0.4281(7) 0.4105(2) 0.6398(4) 0.0260(13) Uani 1 1 d U . .
C2 C 0.4836(7) 0.3240(2) 0.7049(4) 0.0292(13) Uani 1 1 d U . .
H2 H 0.5423 0.3408 0.7487 0.035 Uiso 1 1 calc R . .
C3 C 0.4111(7) 0.3527(2) 0.6392(4) 0.0245(12) Uani 1 1 d U . .
C4 C 0.3223(6) 0.3264(2) 0.5718(4) 0.0216(12) Uani 1 1 d U . .
C5 C 0.3094(6) 0.2728(2) 0.5705(3) 0.0224(12) Uani 1 1 d U . .
C6 C 0.3830(6) 0.2433(2) 0.6407(3) 0.0225(12) Uani 1 1 d U . .
C7 C 0.4712(7) 0.2694(2) 0.7076(4) 0.0260(13) Uani 1 1 d U . .
C8 C 0.5437(7) 0.2402(2) 0.7767(4) 0.0351(15) Uani 1 1 d U . .
H8 H 0.6034 0.2572 0.8198 0.042 Uiso 1 1 calc R . .
C9 C 0.5288(8) 0.1879(3) 0.7822(4) 0.0385(16) Uani 1 1 d U . .
H9 H 0.5805 0.1692 0.8269 0.046 Uiso 1 1 calc R . .
C10 C 0.4325(7) 0.1621(3) 0.7182(4) 0.0342(15) Uani 1 1 d U . .
H10 H 0.4149 0.1269 0.7239 0.041 Uiso 1 1 calc R . .
C11 C 0.3661(7) 0.1888(2) 0.6486(4) 0.0258(13) Uani 1 1 d U . .
H11 H 0.3085 0.1710 0.6054 0.031 Uiso 1 1 calc R . .
C12 C 0.2142(6) 0.2465(2) 0.4976(4) 0.0257(13) Uani 1 1 d U . .
H12A H 0.1671 0.2732 0.4604 0.031 Uiso 1 1 calc R . .
H12B H 0.1396 0.2276 0.5239 0.031 Uiso 1 1 calc R . .
C13 C 0.2220(7) 0.0707(2) 0.3533(4) 0.0254(13) Uani 1 1 d U . .
C14 C 0.4069(7) 0.1375(2) 0.3282(4) 0.0282(13) Uani 1 1 d U . .
H14 H 0.4479 0.1137 0.2925 0.034 Uiso 1 1 calc R . .
C15 C 0.2924(6) 0.1225(2) 0.3714(4) 0.0228(12) Uani 1 1 d U . .
C16 C 0.2348(6) 0.1584(2) 0.4302(3) 0.0212(12) Uani 1 1 d U . .
C17 C 0.2880(6) 0.2088(2) 0.4392(3) 0.0230(12) Uani 1 1 d U . .
C18 C 0.3989(6) 0.2245(2) 0.3889(4) 0.0253(12) Uani 1 1 d U . .
C19 C 0.4639(7) 0.1877(3) 0.3364(4) 0.0327(14) Uani 1 1 d U . .
C20 C 0.5802(8) 0.2041(3) 0.2886(5) 0.0474(17) Uani 1 1 d U . .
H20 H 0.6267 0.1801 0.2561 0.057 Uiso 1 1 calc R . .
C21 C 0.6227(9) 0.2544(3) 0.2904(5) 0.0548(19) Uani 1 1 d U . .
H21 H 0.6998 0.2644 0.2603 0.066 Uiso 1 1 calc R . .
C22 C 0.5523(8) 0.2913(3) 0.3370(5) 0.0467(17) Uani 1 1 d U . .
H22 H 0.5796 0.3259 0.3348 0.056 Uiso 1 1 calc R . .
C23 C 0.4446(7) 0.2776(3) 0.3854(4) 0.0315(14) Uani 1 1 d U . .
H23 H 0.4000 0.3027 0.4167 0.038 Uiso 1 1 calc R . .
C24 C 0.3524(6) 0.4318(3) 0.0359(4) 0.0304(14) Uani 1 1 d U . .
H24 H 0.3786 0.4597 0.0025 0.036 Uiso 1 1 calc R . .
C25 C 0.2935(7) 0.3861(3) 0.0041(5) 0.0395(16) Uani 1 1 d U . .
H25 H 0.2712 0.3774 -0.0547 0.047 Uiso 1 1 calc R . .
C26 C 0.3185(7) 0.3828(2) 0.1461(4) 0.0309(14) Uani 1 1 d U . .
H26 H 0.3164 0.3705 0.2030 0.037 Uiso 1 1 calc R . .
C27 C 0.2189(7) 0.3027(3) 0.0724(5) 0.0446(17) Uani 1 1 d U . .
H27A H 0.1375 0.2998 0.0279 0.053 Uiso 1 1 calc R . .
H27B H 0.1855 0.2945 0.1288 0.053 Uiso 1 1 calc R . .
C28 C 0.3322(8) 0.2646(3) 0.0532(6) 0.0515(18) Uani 1 1 d U . .
H28A H 0.4168 0.2698 0.0946 0.062 Uiso 1 1 calc R . .
H28B H 0.3594 0.2711 -0.0053 0.062 Uiso 1 1 calc R . .
C29 C 0.2818(8) 0.2082(3) 0.0590(5) 0.0483(18) Uani 1 1 d U . .
H29A H 0.2756 0.1993 0.1200 0.058 Uiso 1 1 calc R . .
H29B H 0.1863 0.2049 0.0280 0.058 Uiso 1 1 calc R . .
C30 C 0.3810(9) 0.1712(3) 0.0208(6) 0.062(2) Uani 1 1 d U . .
H30A H 0.3838 0.1791 -0.0409 0.074 Uiso 1 1 calc R . .
H30B H 0.4774 0.1757 0.0500 0.074 Uiso 1 1 calc R . .
C31 C 0.2053(9) 0.0979(3) 0.0075(5) 0.0518(19) Uani 1 1 d U . .
H31 H 0.1271 0.1179 -0.0147 0.062 Uiso 1 1 calc R . .
C32 C 0.3363(9) 0.0344(3) 0.0545(6) 0.065(2) Uani 1 1 d U . .
H32 H 0.3661 0.0012 0.0716 0.078 Uiso 1 1 calc R . .
C33 C 0.4203(10) 0.0769(3) 0.0590(6) 0.065(2) Uani 1 1 d U . .
H33 H 0.5178 0.0783 0.0787 0.078 Uiso 1 1 calc R . .
C35 C 0.7967(8) 0.5016(3) 0.2543(6) 0.0559(19) Uani 1 1 d U . .
H35 H 0.7948 0.5204 0.3060 0.067 Uiso 1 1 calc R A .
C36 C 0.9151(8) 0.4910(3) 0.2169(6) 0.0520(18) Uani 1 1 d U A .
H36 H 1.0087 0.5006 0.2372 0.062 Uiso 1 1 calc R . .
C37 C 0.7279(6) 0.4584(2) 0.1401(4) 0.0306(13) Uani 1 1 d U A .
H37 H 0.6718 0.4409 0.0959 0.037 Uiso 1 1 calc R . .
C38 C 0.9570(9) 0.4418(4) 0.0766(5) 0.031(2) Uani 0.726(11) 1 d PDU A 1
H38A H 0.9170 0.4080 0.0601 0.037 Uiso 0.726(11) 1 calc PR A 1
H38B H 1.0547 0.4362 0.1030 0.037 Uiso 0.726(11) 1 calc PR A 1
C39 C 0.9642(9) 0.4737(3) -0.0082(5) 0.0266(17) Uani 0.726(11) 1 d PDU . 1
H39A H 1.0172 0.4541 -0.0483 0.032 Uiso 0.726(11) 1 calc PR A 1
H39B H 0.8673 0.4788 -0.0361 0.032 Uiso 0.726(11) 1 calc PR A 1
C38' C 0.985(2) 0.4552(10) 0.0887(16) 0.040(4) Uani 0.274(11) 1 d PDU A 2
H38C H 0.9738 0.4233 0.0552 0.048 Uiso 0.274(11) 1 calc PR A 2
H38D H 1.0808 0.4570 0.1202 0.048 Uiso 0.274(11) 1 calc PR A 2
C39' C 0.946(2) 0.5036(8) 0.0336(14) 0.0266(17) Uani 0.274(11) 1 d PDU . 2
H39C H 0.8473 0.5027 0.0068 0.032 Uiso 0.274(11) 1 calc PR A 2
H39D H 0.9627 0.5353 0.0671 0.032 Uiso 0.274(11) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N5 2.287(5) . ?
Cd1 O2 2.293(4) 3_666 ?
Cd1 N1 2.305(5) . ?
Cd1 O4 2.334(4) 2 ?
Cd1 Cl1 2.5423(14) . ?
Cd1 O5 2.555(4) 2 ?
Cd1 C13 2.753(6) 2 ?
Cd2 N4 2.226(6) 4_666 ?
Cd2 N4 2.226(6) 2 ?
Cd2 O1 2.381(4) . ?
Cd2 O1 2.381(4) 3_666 ?
Cd2 Cl1 2.7649(14) . ?
Cd2 Cl1 2.7649(14) 3_666 ?
N1 C26 1.317(8) . ?
N1 C24 1.384(8) . ?
N2 C26 1.332(8) . ?
N2 C25 1.352(9) . ?
N2 C27 1.465(8) . ?
N3 C31 1.336(9) . ?
N3 C33 1.342(10) . ?
N3 C30 1.467(9) . ?
N4 C31 1.307(9) . ?
N4 C32 1.379(10) . ?
N4 Cd2 2.226(6) 2_545 ?
N5 C37 1.306(8) . ?
N5 C35 1.379(8) . ?
N6 C36 1.350(9) . ?
N6 C37 1.363(8) . ?
N6 C38' 1.421(9) . ?
N6 C38 1.462(7) . ?
O1 C1 1.285(7) . ?
O2 C1 1.245(7) . ?
O2 Cd1 2.293(4) 3_666 ?
O3 C4 1.354(7) . ?
O4 C13 1.256(7) . ?
O4 Cd1 2.334(4) 2_545 ?
O5 C13 1.283(7) . ?
O5 Cd1 2.555(4) 2_545 ?
O6 C16 1.352(7) . ?
C1 C3 1.499(8) . ?
C2 C3 1.370(8) . ?
C2 C7 1.413(8) . ?
C3 C4 1.427(8) . ?
C4 C5 1.387(8) . ?
C5 C6 1.434(8) . ?
C5 C12 1.515(8) . ?
C6 C7 1.416(8) . ?
C6 C11 1.421(8) . ?
C7 C8 1.415(8) . ?
C8 C9 1.359(9) . ?
C9 C10 1.423(9) . ?
C10 C11 1.363(8) . ?
C12 C17 1.532(8) . ?
C13 C15 1.503(8) . ?
C13 Cd1 2.753(6) 2_545 ?
C14 C15 1.369(8) . ?
C14 C19 1.399(8) . ?
C15 C16 1.434(8) . ?
C16 C17 1.394(8) . ?
C17 C18 1.411(8) . ?
C18 C19 1.421(8) . ?
C18 C23 1.435(8) . ?
C19 C20 1.434(9) . ?
C20 C21 1.357(10) . ?
C21 C22 1.394(10) . ?
C22 C23 1.357(9) . ?
C24 C25 1.369(9) . ?
C27 C28 1.495(10) . ?
C28 C29 1.534(10) . ?
C29 C30 1.491(10) . ?
C32 C33 1.346(11) . ?
C35 C36 1.326(11) . ?
C38 C39 1.544(8) . ?
C39 C39 1.523(16) 3_765 ?
C38' C39' 1.530(9) . ?
C39' C39' 1.52(4) 3_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
N5 Cd1 O2 87.96(18) . 3_666 ?
N5 Cd1 N1 92.43(18) . . ?
O2 Cd1 N1 163.66(16) 3_666 . ?
N5 Cd1 O4 148.00(17) . 2 ?
O2 Cd1 O4 76.66(16) 3_666 2 ?
N1 Cd1 O4 94.86(16) . 2 ?
N5 Cd1 Cl1 105.81(15) . . ?
O2 Cd1 Cl1 100.58(11) 3_666 . ?
N1 Cd1 Cl1 95.03(14) . . ?
O4 Cd1 Cl1 104.52(11) 2 . ?
N5 Cd1 O5 95.44(17) . 2 ?
O2 Cd1 O5 76.45(14) 3_666 2 ?
N1 Cd1 O5 87.26(16) . 2 ?
O4 Cd1 O5 53.96(13) 2 2 ?
Cl1 Cd1 O5 158.48(10) . 2 ?
N5 Cd1 C13 121.19(19) . 2 ?
O2 Cd1 C13 70.31(16) 3_666 2 ?
N1 Cd1 C13 95.75(17) . 2 ?
O4 Cd1 C13 27.02(15) 2 2 ?
Cl1 Cd1 C13 131.07(14) . 2 ?
O5 Cd1 C13 27.66(15) 2 2 ?
N4 Cd2 N4 180.000(1) 4_666 2 ?
N4 Cd2 O1 89.92(18) 4_666 . ?
N4 Cd2 O1 90.08(18) 2 . ?
N4 Cd2 O1 90.08(18) 4_666 3_666 ?
N4 Cd2 O1 89.92(18) 2 3_666 ?
O1 Cd2 O1 180.00(14) . 3_666 ?
N4 Cd2 Cl1 89.58(15) 4_666 . ?
N4 Cd2 Cl1 90.42(15) 2 . ?
O1 Cd2 Cl1 78.57(10) . . ?
O1 Cd2 Cl1 101.43(10) 3_666 . ?
N4 Cd2 Cl1 90.42(15) 4_666 3_666 ?
N4 Cd2 Cl1 89.58(15) 2 3_666 ?
O1 Cd2 Cl1 101.43(10) . 3_666 ?
O1 Cd2 Cl1 78.57(10) 3_666 3_666 ?
Cl1 Cd2 Cl1 180.00(5) . 3_666 ?
Cd1 Cl1 Cd2 102.65(5) . . ?
C26 N1 C24 105.9(5) . . ?
C26 N1 Cd1 124.7(4) . . ?
C24 N1 Cd1 129.3(4) . . ?
C26 N2 C25 107.4(6) . . ?
C26 N2 C27 125.6(6) . . ?
C25 N2 C27 126.9(6) . . ?
C31 N3 C33 106.8(6) . . ?
C31 N3 C30 125.8(7) . . ?
C33 N3 C30 127.4(7) . . ?
C31 N4 C32 104.6(6) . . ?
C31 N4 Cd2 125.3(5) . 2_545 ?
C32 N4 Cd2 130.0(5) . 2_545 ?
C37 N5 C35 104.0(6) . . ?
C37 N5 Cd1 127.3(4) . . ?
C35 N5 Cd1 128.4(5) . . ?
C36 N6 C37 106.4(6) . . ?
C36 N6 C38' 113.9(14) . . ?
C37 N6 C38' 138.9(14) . . ?
C36 N6 C38 131.1(6) . . ?
C37 N6 C38 122.5(6) . . ?
C38' N6 C38 18.5(13) . . ?
C1 O1 Cd2 123.1(4) . . ?
C1 O2 Cd1 143.9(4) . 3_666 ?
C13 O4 Cd1 95.4(4) . 2_545 ?
C13 O5 Cd1 84.8(3) . 2_545 ?
O2 C1 O1 124.5(6) . . ?
O2 C1 C3 117.6(5) . . ?
O1 C1 C3 117.8(5) . . ?
C3 C2 C7 121.6(6) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 C1 119.3(5) . . ?
C4 C3 C1 122.0(5) . . ?
O3 C4 C5 118.6(5) . . ?
O3 C4 C3 119.6(5) . . ?
C5 C4 C3 121.8(5) . . ?
C4 C5 C6 119.0(5) . . ?
C4 C5 C12 120.1(5) . . ?
C6 C5 C12 120.9(5) . . ?
C7 C6 C11 118.0(5) . . ?
C7 C6 C5 119.2(5) . . ?
C11 C6 C5 122.7(5) . . ?
C2 C7 C8 121.2(5) . . ?
C2 C7 C6 119.7(5) . . ?
C8 C7 C6 119.1(6) . . ?
C9 C8 C7 122.0(6) . . ?
C8 C9 C10 118.8(6) . . ?
C11 C10 C9 120.5(6) . . ?
C10 C11 C6 121.3(6) . . ?
C5 C12 C17 116.7(5) . . ?
O4 C13 O5 122.5(5) . . ?
O4 C13 C15 118.8(5) . . ?
O5 C13 C15 118.7(5) . . ?
O4 C13 Cd1 57.5(3) . 2_545 ?
O5 C13 Cd1 67.5(3) . 2_545 ?
C15 C13 Cd1 161.6(4) . 2_545 ?
C15 C14 C19 121.8(6) . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 C13 120.7(5) . . ?
C16 C15 C13 120.3(5) . . ?
O6 C16 C17 119.2(5) . . ?
O6 C16 C15 120.0(5) . . ?
C17 C16 C15 120.7(5) . . ?
C16 C17 C18 119.2(5) . . ?
C16 C17 C12 118.1(5) . . ?
C18 C17 C12 122.4(5) . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 C23 122.1(6) . . ?
C19 C18 C23 118.1(5) . . ?
C14 C19 C18 119.2(6) . . ?
C14 C19 C20 121.9(6) . . ?
C18 C19 C20 118.8(6) . . ?
C21 C20 C19 120.4(7) . . ?
C20 C21 C22 120.8(7) . . ?
C23 C22 C21 121.1(7) . . ?
C22 C23 C18 120.6(6) . . ?
C25 C24 N1 107.8(6) . . ?
N2 C25 C24 107.2(6) . . ?
N1 C26 N2 111.6(6) . . ?
N2 C27 C28 111.4(6) . . ?
C27 C28 C29 112.6(6) . . ?
C30 C29 C28 112.3(6) . . ?
N3 C30 C29 112.6(7) . . ?
N4 C31 N3 112.3(7) . . ?
C33 C32 N4 109.2(7) . . ?
N3 C33 C32 107.2(8) . . ?
C36 C35 N5 111.1(7) . . ?
C35 C36 N6 106.7(6) . . ?
N5 C37 N6 111.8(6) . . ?
N6 C38 C39 117.2(7) . . ?
C39 C39 C38 113.2(8) 3_765 . ?
N6 C38' C39' 93.1(13) . . ?
C39' C39' C38' 97.7(19) 3_765 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.464
_refine_diff_density_min         -1.141
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 1004655'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C123 H92 N20 O32 Zn6'
_chemical_formula_weight         2754.39

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'
Zn Zn -1.5491 0.6778 '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
_symmetry_space_group_name_hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   40.431(3)
_cell_length_b                   18.1158(10)
_cell_length_c                   35.3525(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.886(8)
_cell_angle_gamma                90.00
_cell_volume                     21496(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    104.3(8)
_cell_measurement_reflns_used    7011
_cell_measurement_theta_min      3.4560
_cell_measurement_theta_max      71.2090

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5624
_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      104.3(8)
_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  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67675
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.68
_diffrn_reflns_theta_max         66.10
_reflns_number_total             18772
_reflns_number_gt                8931
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1045P)²] 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         18772
_refine_ls_number_parameters     835
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1303
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2369
_refine_ls_wR_factor_gt          0.2136
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.190925(19) 1.06286(4) 0.79454(2) 0.0522(2) Uani 1 1 d . . .
Zn2 Zn 0.21407(2) 0.70031(4) 1.19432(2) 0.0595(2) Uani 1 1 d . . .
Zn3 Zn 0.20181(17) 0.8081(4) 0.6887(2) 0.0678(9) Uani 0.626(8) 1 d P . 1
Zn3' Zn 0.1940(3) 0.8026(8) 0.6934(4) 0.0698(17) Uani 0.374(8) 1 d P . 2
O1 O 0.21775(11) 1.0563(2) 0.86181(12) 0.0619(10) Uani 1 1 d . . .
O2 O 0.16233(13) 0.9921(3) 0.83471(14) 0.0821(12) Uani 1 1 d . . .
O3 O 0.14244(12) 0.9458(3) 0.88663(14) 0.0827(13) Uani 1 1 d . . .
H3 H 0.1410 0.9542 0.8630 0.124 Uiso 1 1 calc R . .
O4 O 0.21465(13) 0.7323(3) 1.14169(14) 0.0859(13) Uani 1 1 d . . .
O5 O 0.17444(13) 0.8286(3) 1.12223(13) 0.0831(13) Uani 1 1 d . . .
O6 O 0.15989(12) 0.9062(3) 1.05351(14) 0.0826(13) Uani 1 1 d . . .
H6 H 0.1623 0.8968 1.0776 0.124 Uiso 1 1 calc R . .
O7 O 0.15779(13) 0.6766(3) 1.16931(15) 0.0927(14) Uani 1 1 d . . .
O8 O 0.14905(14) 0.6030(3) 1.11473(17) 0.1138(18) Uani 1 1 d U . .
O9 O 0.07983(13) 0.5778(3) 1.04471(15) 0.1018(16) Uani 1 1 d . . .
H9 H 0.1039 0.5729 1.0628 0.153 Uiso 1 1 calc R . .
O10 O -0.13953(15) 0.8052(3) 0.84614(18) 0.120(2) Uani 1 1 d . . .
O11 O -0.14662(14) 0.7045(3) 0.87540(19) 0.116(2) Uani 1 1 d . . .
O12 O -0.08392(13) 0.6299(3) 0.93304(15) 0.0928(14) Uani 1 1 d . . .
H12 H -0.1075 0.6415 0.9164 0.139 Uiso 1 1 calc R . .
O13 O 0.14036(11) 1.1507(3) 0.78959(14) 0.0766(12) Uani 1 1 d . . .
O14 O 0.13324(10) 1.0655(2) 0.74224(12) 0.0588(9) Uani 1 1 d . . .
O15 O 0.08027(12) 1.2136(2) 0.78195(15) 0.0805(12) Uani 1 1 d . . .
H15 H 0.1036 1.2084 0.7906 0.121 Uiso 1 1 calc R . .
O16 O 0.20299(19) 0.8625(4) 0.64312(18) 0.076(2) Uani 0.626(8) 1 d P . 1
H16A H 0.1985 0.8330 0.6221 0.113 Uiso 0.626(8) 1 d PR . 1
H16B H 0.1852 0.8959 0.6321 0.113 Uiso 0.626(8) 1 d PR . 1
O16' O 0.1862(4) 0.7305(7) 0.7440(4) 0.086(4) Uani 0.374(8) 1 d P . 2
H16C H 0.1780 0.6876 0.7328 0.129 Uiso 0.374(8) 1 d PR . 2
H16D H 0.2083 0.7271 0.7696 0.129 Uiso 0.374(8) 1 d PR . 2
N1 N 0.20715(13) 0.9707(3) 0.77716(15) 0.0640(12) Uani 1 1 d . . .
N2 N 0.21196(12) 0.8813(3) 0.73724(14) 0.0593(12) Uani 1 1 d . . .
N3 N 0.24696(12) 0.8809(3) 0.78190(14) 0.0571(11) Uani 1 1 d . . .
N4 N 0.27019(15) 0.9501(3) 0.84749(18) 0.0855(16) Uani 1 1 d . . .
H4A H 0.2669 0.9194 0.8648 0.128 Uiso 1 1 d R . .
H4B H 0.2666 0.9963 0.8530 0.128 Uiso 1 1 d R . .
N5 N 0.15348(15) 0.9540(3) 0.69951(17) 0.0848(16) Uani 1 1 d . . .
H5A H 0.1567 0.9690 0.6778 0.127 Uiso 1 1 d R . .
H5B H 0.1437 0.9909 0.7070 0.127 Uiso 1 1 d R . .
N6 N 0.21664(13) 1.1460(2) 0.78307(14) 0.0576(11) Uani 1 1 d . . .
N7 N 0.22577(12) 1.2289(3) 0.74180(14) 0.0591(12) Uani 1 1 d . . .
N8 N 0.25790(12) 1.2338(3) 0.78918(14) 0.0573(11) Uani 1 1 d . . .
N9 N 0.27319(14) 1.1754(3) 0.85701(15) 0.0738(14) Uani 1 1 d . . .
H9A H 0.2983 1.1872 0.8677 0.111 Uiso 1 1 d R . .
H9B H 0.2720 1.1284 0.8635 0.111 Uiso 1 1 d R . .
N10 N 0.16874(16) 1.1560(3) 0.70207(17) 0.0948(19) Uani 1 1 d . . .
H10A H 0.1581 1.1943 0.6832 0.142 Uiso 1 1 d R . .
H10B H 0.1517 1.1399 0.7087 0.142 Uiso 1 1 d R . .
H10C H 0.1738 1.1199 0.6889 0.142 Uiso 1 1 d R . .
C1 C 0.19351(17) 1.0196(3) 0.8673(2) 0.0632(15) Uani 1 1 d . . .
C2 C 0.18642(17) 0.9643(3) 0.9672(2) 0.0630(15) Uani 1 1 d . . .
C3 C 0.17723(17) 0.9729(4) 0.9225(2) 0.0666(15) Uani 1 1 d . . .
C4 C 0.20401(16) 1.0086(3) 0.91468(18) 0.0606(14) Uani 1 1 d . . .
C5 C 0.24043(18) 1.0321(3) 0.95099(19) 0.0686(16) Uani 1 1 d . . .
H5 H 0.2586 1.0533 0.9460 0.082 Uiso 1 1 calc R . .
C6 C 0.25034(19) 1.0240(4) 0.9963(2) 0.0733(17) Uani 1 1 d . . .
C7 C 0.22193(18) 0.9898(3) 1.0038(2) 0.0676(16) Uani 1 1 d . . .
C8 C 0.2327(2) 0.9905(4) 1.0487(2) 0.0802(18) Uani 1 1 d . . .
H8 H 0.2143 0.9732 1.0545 0.096 Uiso 1 1 calc R . .
C9 C 0.2684(2) 1.0149(4) 1.0845(2) 0.094(2) Uani 1 1 d . . .
H9D H 0.2741 1.0128 1.1138 0.112 Uiso 1 1 calc R . .
C10 C 0.2970(3) 1.0435(4) 1.0774(3) 0.100(2) Uani 1 1 d . . .
H10 H 0.3222 1.0574 1.1019 0.120 Uiso 1 1 calc R . .
C11 C 0.2868(2) 1.0503(4) 1.0340(3) 0.099(2) Uani 1 1 d . . .
H11 H 0.3045 1.0732 1.0289 0.118 Uiso 1 1 calc R . .
C12 C 0.15634(18) 0.9238(4) 0.9729(2) 0.0716(17) Uani 1 1 d . . .
H12A H 0.1475 0.9574 0.9870 0.086 Uiso 1 1 calc R . .
H12B H 0.1333 0.9116 0.9429 0.086 Uiso 1 1 calc R . .
C13 C 0.19270(18) 0.7835(4) 1.1139(2) 0.0663(16) Uani 1 1 d . . .
C14 C 0.17130(15) 0.8534(3) 1.00121(18) 0.0603(14) Uani 1 1 d . . .
C15 C 0.17323(16) 0.8478(3) 1.04109(19) 0.0626(15) Uani 1 1 d . . .
C16 C 0.19055(16) 0.7867(3) 1.07139(18) 0.0608(14) Uani 1 1 d . . .
C17 C 0.20551(15) 0.7281(3) 1.05907(18) 0.0603(14) Uani 1 1 d . . .
H17 H 0.2179 0.6883 1.0788 0.072 Uiso 1 1 calc R . .
C18 C 0.20193(16) 0.7292(3) 1.01690(19) 0.0589(14) Uani 1 1 d . . .
C19 C 0.18452(16) 0.7913(3) 0.9878(2) 0.0646(15) Uani 1 1 d . . .
C20 C 0.18022(18) 0.7893(4) 0.9452(2) 0.0711(16) Uani 1 1 d . . .
H20 H 0.1687 0.8289 0.9252 0.085 Uiso 1 1 calc R . .
C21 C 0.1934(2) 0.7281(4) 0.9335(2) 0.0796(19) Uani 1 1 d . . .
H21 H 0.1896 0.7269 0.9050 0.095 Uiso 1 1 calc R . .
C22 C 0.2118(2) 0.6691(4) 0.9624(2) 0.0823(19) Uani 1 1 d . . .
H22 H 0.2214 0.6296 0.9543 0.099 Uiso 1 1 calc R . .
C23 C 0.21572(18) 0.6700(4) 1.0037(2) 0.0706(16) Uani 1 1 d . . .
H23 H 0.2279 0.6302 1.0234 0.085 Uiso 1 1 calc R . .
C24 C 0.1351(2) 0.6401(5) 1.1322(2) 0.095(2) Uani 1 1 d U . .
C25 C 0.02563(17) 0.6385(3) 1.0395(2) 0.0670(16) Uani 1 1 d . . .
C26 C 0.06491(17) 0.6232(4) 1.0637(2) 0.0750(18) Uani 1 1 d . . .
C27 C 0.09228(19) 0.6542(4) 1.1073(2) 0.0770(18) Uani 1 1 d . . .
C28 C 0.07752(19) 0.6989(4) 1.1244(2) 0.091(2) Uani 1 1 d . . .
H28 H 0.0951 0.7215 1.1523 0.110 Uiso 1 1 calc R . .
C29 C 0.0354(2) 0.7139(4) 1.1016(3) 0.092(2) Uani 1 1 d . . .
C30 C 0.01063(19) 0.6814(4) 1.0598(2) 0.0801(19) Uani 1 1 d . . .
C31 C -0.0311(2) 0.6946(4) 1.0370(3) 0.093(2) Uani 1 1 d . . .
H31 H -0.0488 0.6748 1.0082 0.112 Uiso 1 1 calc R . .
C32 C -0.0449(2) 0.7357(6) 1.0571(3) 0.127(3) Uani 1 1 d . . .
H32 H -0.0722 0.7402 1.0434 0.152 Uiso 1 1 calc R . .
C33 C -0.0196(3) 0.7705(5) 1.0969(4) 0.130(3) Uani 1 1 d . . .
H33 H -0.0299 0.8034 1.1080 0.156 Uiso 1 1 calc R . .
C34 C 0.0208(2) 0.7591(6) 1.1215(3) 0.122(3) Uani 1 1 d . . .
H34 H 0.0377 0.7802 1.1501 0.147 Uiso 1 1 calc R . .
C35 C -0.00223(18) 0.6126(4) 0.9894(2) 0.0784(18) Uani 1 1 d . . .
H35A H 0.0130 0.5810 0.9823 0.094 Uiso 1 1 calc R . .
H35B H -0.0232 0.5825 0.9871 0.094 Uiso 1 1 calc R . .
C36 C -0.1250(2) 0.7498(5) 0.8708(3) 0.103(3) Uani 1 1 d . . .
C37 C -0.02124(19) 0.6710(4) 0.9541(2) 0.0805(19) Uani 1 1 d . . .
C38 C -0.06140(19) 0.6803(4) 0.9291(2) 0.086(2) Uani 1 1 d . . .
C39 C -0.0806(2) 0.7415(4) 0.8988(3) 0.096(2) Uani 1 1 d . . .
C40 C -0.0578(2) 0.7904(5) 0.8936(3) 0.117(3) Uani 1 1 d . . .
H40 H -0.0698 0.8308 0.8745 0.141 Uiso 1 1 calc R . .
C41 C -0.0151(2) 0.7803(5) 0.9175(3) 0.106(3) Uani 1 1 d . . .
C42 C 0.0021(2) 0.7193(4) 0.9474(3) 0.092(2) Uani 1 1 d . . .
C43 C 0.0451(2) 0.7154(5) 0.9714(3) 0.102(2) Uani 1 1 d . . .
H43 H 0.0585 0.6757 0.9908 0.123 Uiso 1 1 calc R . .
C44 C 0.0664(3) 0.7684(6) 0.9665(4) 0.134(4) Uani 1 1 d . . .
H44 H 0.0941 0.7658 0.9839 0.161 Uiso 1 1 calc R . .
C45 C 0.0478(3) 0.8247(7) 0.9366(4) 0.142(4) Uani 1 1 d . . .
H45 H 0.0628 0.8591 0.9328 0.171 Uiso 1 1 calc R . .
C46 C 0.0078(3) 0.8311(6) 0.9123(4) 0.143(4) Uani 1 1 d . . .
H46 H -0.0046 0.8701 0.8920 0.171 Uiso 1 1 calc R . .
C47 C 0.11769(17) 1.1131(3) 0.75543(19) 0.0615(14) Uani 1 1 d . . .
C48 C 0.01598(16) 1.1663(3) 0.7279(2) 0.0638(15) Uani 1 1 d . . .
C49 C 0.05729(16) 1.1663(4) 0.7474(2) 0.0668(15) Uani 1 1 d . . .
C50 C 0.07468(15) 1.1176(3) 0.73185(19) 0.0592(14) Uani 1 1 d . . .
C51 C 0.05062(15) 1.0712(3) 0.69525(18) 0.0624(15) Uani 1 1 d . . .
H51 H 0.0621 1.0393 0.6851 0.075 Uiso 1 1 calc R . .
C52 C 0.00850(19) 1.0719(4) 0.6731(2) 0.0801(19) Uani 1 1 d . . .
C53 C -0.00806(18) 1.1213(4) 0.6913(2) 0.0741(17) Uani 1 1 d . . .
C54 C -0.05148(17) 1.1204(4) 0.6668(2) 0.0789(19) Uani 1 1 d . . .
H54 H -0.0642 1.1512 0.6760 0.095 Uiso 1 1 calc R . .
C55 C -0.0733(2) 1.0745(5) 0.6305(3) 0.104(3) Uani 1 1 d . . .
H55 H -0.1009 1.0747 0.6150 0.125 Uiso 1 1 calc R . .
C56 C -0.0559(2) 1.0286(6) 0.6166(3) 0.117(3) Uani 1 1 d . . .
H56 H -0.0719 0.9971 0.5922 0.141 Uiso 1 1 calc R . .
C57 C -0.0169(2) 1.0268(5) 0.6363(2) 0.097(2) Uani 1 1 d . . .
H57 H -0.0062 0.9947 0.6252 0.116 Uiso 1 1 calc R . .
C58 C 0.0000 1.2127(6) 0.7500 0.084(3) Uani 1 2 d S . .
H58A H -0.0211 1.2442 0.7271 0.101 Uiso 0.50 1 calc PR . .
H58B H 0.0211 1.2442 0.7729 0.101 Uiso 0.50 1 calc PR . .
C59 C 0.18951(15) 0.9339(3) 0.73687(18) 0.0574(13) Uani 1 1 d . . .
C60 C 0.24306(15) 0.9341(3) 0.80334(17) 0.0573(13) Uani 1 1 d . . .
C61 C 0.25037(15) 1.1843(3) 0.81060(18) 0.0566(13) Uani 1 1 d . . .
C62 C 0.20313(16) 1.1772(3) 0.74101(17) 0.0591(14) 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
Zn1 O1 1.992(4) . ?
Zn1 N6 1.996(4) . ?
Zn1 N1 2.011(5) . ?
Zn1 O14 2.013(3) . ?
Zn2 N7 1.950(5) 6_576 ?
Zn2 O4 1.961(4) . ?
Zn2 N3 1.969(4) 7_567 ?
Zn2 O7 1.975(4) . ?
Zn3 O16 1.912(9) . ?
Zn3 N8 1.912(8) 4_546 ?
Zn3 N2 2.022(8) . ?
Zn3 O10 2.098(8) 2_556 ?
Zn3' O10 1.837(12) 2_556 ?
Zn3' N2 1.926(14) . ?
Zn3' N8 2.092(12) 4_546 ?
Zn3' O16' 2.374(16) . ?
O1 C1 1.285(7) . ?
O2 C1 1.243(7) . ?
O3 C3 1.356(7) . ?
O4 C13 1.282(7) . ?
O5 C13 1.242(7) . ?
O6 C15 1.367(7) . ?
O7 C24 1.289(8) . ?
O8 C24 1.239(8) . ?
O9 C26 1.394(7) . ?
O10 C36 1.241(8) . ?
O10 Zn3' 1.837(12) 2_556 ?
O10 Zn3 2.098(8) 2_556 ?
O11 C36 1.275(9) . ?
O12 C38 1.350(7) . ?
O13 C47 1.236(6) . ?
O14 C47 1.297(6) . ?
O15 C49 1.351(7) . ?
N1 C59 1.359(7) . ?
N1 C60 1.381(6) . ?
N2 C59 1.311(7) . ?
N2 N3 1.415(5) . ?
N3 C60 1.288(7) . ?
N3 Zn2 1.969(4) 7_567 ?
N4 C60 1.347(7) . ?
N5 C59 1.362(7) . ?
N6 C61 1.345(6) . ?
N6 C62 1.387(6) . ?
N7 C62 1.299(7) . ?
N7 N8 1.440(5) . ?
N7 Zn2 1.950(5) 6_575 ?
N8 C61 1.314(6) . ?
N8 Zn3 1.912(8) 4_556 ?
N8 Zn3' 2.092(12) 4_556 ?
N9 C61 1.372(6) . ?
N10 C62 1.357(7) . ?
C1 C4 1.494(8) . ?
C2 C7 1.370(8) . ?
C2 C3 1.416(8) . ?
C2 C12 1.527(8) . ?
C3 C4 1.415(8) . ?
C4 C5 1.375(7) . ?
C5 C6 1.425(8) . ?
C6 C11 1.409(9) . ?
C6 C7 1.454(8) . ?
C7 C8 1.393(8) . ?
C8 C9 1.359(9) . ?
C9 C10 1.411(10) . ?
C10 C11 1.354(9) . ?
C12 C14 1.522(8) . ?
C13 C16 1.457(8) . ?
C14 C15 1.372(7) . ?
C14 C19 1.436(8) . ?
C15 C16 1.424(8) . ?
C16 C17 1.406(8) . ?
C17 C18 1.415(7) . ?
C18 C23 1.403(8) . ?
C18 C19 1.419(8) . ?
C19 C20 1.417(8) . ?
C20 C21 1.389(9) . ?
C21 C22 1.376(9) . ?
C22 C23 1.377(8) . ?
C24 C27 1.462(9) . ?
C25 C26 1.347(8) . ?
C25 C30 1.407(8) . ?
C25 C35 1.549(8) . ?
C26 C27 1.418(8) . ?
C27 C28 1.335(9) . ?
C28 C29 1.446(9) . ?
C29 C30 1.371(9) . ?
C29 C34 1.409(10) . ?
C30 C31 1.428(9) . ?
C31 C32 1.346(10) . ?
C32 C33 1.348(11) . ?
C33 C34 1.372(11) . ?
C35 C37 1.483(9) . ?
C36 C39 1.498(10) . ?
C37 C38 1.359(8) . ?
C37 C42 1.402(10) . ?
C38 C39 1.434(9) . ?
C39 C40 1.361(10) . ?
C40 C41 1.448(10) . ?
C41 C46 1.390(11) . ?
C41 C42 1.414(10) . ?
C42 C43 1.448(10) . ?
C43 C44 1.366(11) . ?
C44 C45 1.354(13) . ?
C45 C46 1.350(12) . ?
C47 C50 1.452(7) . ?
C48 C53 1.373(8) . ?
C48 C49 1.407(7) . ?
C48 C58 1.515(8) . ?
C49 C50 1.415(8) . ?
C50 C51 1.387(7) . ?
C51 C52 1.424(8) . ?
C52 C57 1.388(9) . ?
C52 C53 1.463(9) . ?
C53 C54 1.462(8) . ?
C54 C55 1.362(10) . ?
C55 C56 1.348(11) . ?
C56 C57 1.322(10) . ?
C58 C48 1.515(8) 2_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
O1 Zn1 N6 106.81(17) . . ?
O1 Zn1 N1 105.18(17) . . ?
N6 Zn1 N1 105.57(19) . . ?
O1 Zn1 O14 132.74(15) . . ?
N6 Zn1 O14 105.26(16) . . ?
N1 Zn1 O14 98.48(17) . . ?
N7 Zn2 O4 119.8(2) 6_576 . ?
N7 Zn2 N3 111.84(18) 6_576 7_567 ?
O4 Zn2 N3 101.29(19) . 7_567 ?
N7 Zn2 O7 101.22(19) 6_576 . ?
O4 Zn2 O7 105.05(19) . . ?
N3 Zn2 O7 118.4(2) 7_567 . ?
O16 Zn3 N8 107.0(3) . 4_546 ?
O16 Zn3 N2 106.8(4) . . ?
N8 Zn3 N2 113.0(4) 4_546 . ?
O16 Zn3 O10 96.0(4) . 2_556 ?
N8 Zn3 O10 133.8(5) 4_546 2_556 ?
N2 Zn3 O10 97.1(3) . 2_556 ?
O10 Zn3' N2 110.3(6) 2_556 . ?
O10 Zn3' N8 139.7(8) 2_556 4_546 ?
N2 Zn3' N8 109.4(6) . 4_546 ?
O10 Zn3' O16' 88.9(5) 2_556 . ?
N2 Zn3' O16' 87.1(5) . . ?
N8 Zn3' O16' 86.7(6) 4_546 . ?
C1 O1 Zn1 104.9(3) . . ?
C13 O4 Zn2 124.9(4) . . ?
C24 O7 Zn2 123.8(5) . . ?
C36 O10 Zn3' 114.3(7) . 2_556 ?
C36 O10 Zn3 112.1(6) . 2_556 ?
Zn3' O10 Zn3 10.4(5) 2_556 2_556 ?
C47 O14 Zn1 103.4(3) . . ?
C59 N1 C60 102.0(5) . . ?
C59 N1 Zn1 131.1(4) . . ?
C60 N1 Zn1 126.5(4) . . ?
C59 N2 N3 105.7(4) . . ?
C59 N2 Zn3' 125.6(5) . . ?
N3 N2 Zn3' 126.0(5) . . ?
C59 N2 Zn3 131.0(4) . . ?
N3 N2 Zn3 123.2(4) . . ?
C60 N3 N2 106.2(4) . . ?
C60 N3 Zn2 129.7(4) . 7_567 ?
N2 N3 Zn2 123.0(3) . 7_567 ?
C61 N6 C62 101.5(4) . . ?
C61 N6 Zn1 132.5(4) . . ?
C62 N6 Zn1 125.9(4) . . ?
C62 N7 N8 103.7(4) . . ?
C62 N7 Zn2 128.8(4) . 6_575 ?
N8 N7 Zn2 126.1(3) . 6_575 ?
C61 N8 N7 106.2(4) . . ?
C61 N8 Zn3 131.5(4) . 4_556 ?
N7 N8 Zn3 122.0(4) . 4_556 ?
C61 N8 Zn3' 135.4(5) . 4_556 ?
N7 N8 Zn3' 117.8(5) . 4_556 ?
O2 C1 O1 122.2(5) . . ?
O2 C1 C4 119.5(6) . . ?
O1 C1 C4 118.3(5) . . ?
C7 C2 C3 120.1(6) . . ?
C7 C2 C12 122.0(5) . . ?
C3 C2 C12 117.9(5) . . ?
O3 C3 C4 119.3(5) . . ?
O3 C3 C2 119.6(6) . . ?
C4 C3 C2 121.1(6) . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 C1 119.5(5) . . ?
C3 C4 C1 120.7(5) . . ?
C4 C5 C6 120.1(6) . . ?
C11 C6 C5 121.3(6) . . ?
C11 C6 C7 119.1(6) . . ?
C5 C6 C7 119.6(6) . . ?
C2 C7 C8 125.2(6) . . ?
C2 C7 C6 119.3(5) . . ?
C8 C7 C6 115.3(6) . . ?
C9 C8 C7 123.9(7) . . ?
C8 C9 C10 120.4(7) . . ?
C11 C10 C9 118.1(8) . . ?
C10 C11 C6 122.7(8) . . ?
C14 C12 C2 115.8(5) . . ?
O5 C13 O4 122.9(6) . . ?
O5 C13 C16 121.2(5) . . ?
O4 C13 C16 115.9(5) . . ?
C15 C14 C19 117.6(6) . . ?
C15 C14 C12 120.7(5) . . ?
C19 C14 C12 121.7(5) . . ?
O6 C15 C14 117.8(5) . . ?
O6 C15 C16 118.5(5) . . ?
C14 C15 C16 123.6(5) . . ?
C17 C16 C15 118.0(5) . . ?
C17 C16 C13 120.1(5) . . ?
C15 C16 C13 121.8(5) . . ?
C16 C17 C18 120.5(5) . . ?
C23 C18 C17 120.9(6) . . ?
C23 C18 C19 119.5(5) . . ?
C17 C18 C19 119.6(5) . . ?
C20 C19 C18 117.9(6) . . ?
C20 C19 C14 121.5(6) . . ?
C18 C19 C14 120.5(5) . . ?
C21 C20 C19 119.7(6) . . ?
C22 C21 C20 122.5(6) . . ?
C21 C22 C23 118.2(7) . . ?
C22 C23 C18 122.0(6) . . ?
O8 C24 O7 121.4(7) . . ?
O8 C24 C27 120.7(6) . . ?
O7 C24 C27 117.1(6) . . ?
C26 C25 C30 118.7(6) . . ?
C26 C25 C35 120.9(6) . . ?
C30 C25 C35 120.4(5) . . ?
C25 C26 O9 119.2(6) . . ?
C25 C26 C27 122.6(6) . . ?
O9 C26 C27 118.1(5) . . ?
C28 C27 C26 117.2(6) . . ?
C28 C27 C24 120.8(6) . . ?
C26 C27 C24 122.0(6) . . ?
C27 C28 C29 123.0(7) . . ?
C30 C29 C34 122.0(7) . . ?
C30 C29 C28 116.6(7) . . ?
C34 C29 C28 121.5(7) . . ?
C29 C30 C25 121.5(6) . . ?
C29 C30 C31 117.4(7) . . ?
C25 C30 C31 121.0(6) . . ?
C32 C31 C30 120.1(7) . . ?
C31 C32 C33 120.8(8) . . ?
C32 C33 C34 122.3(9) . . ?
C33 C34 C29 116.9(8) . . ?
C37 C35 C25 116.8(6) . . ?
O10 C36 O11 121.3(7) . . ?
O10 C36 C39 118.0(7) . . ?
O11 C36 C39 120.4(6) . . ?
C38 C37 C42 119.2(7) . . ?
C38 C37 C35 120.4(6) . . ?
C42 C37 C35 120.4(6) . . ?
O12 C38 C37 118.7(6) . . ?
O12 C38 C39 119.1(6) . . ?
C37 C38 C39 122.2(7) . . ?
C40 C39 C38 118.6(7) . . ?
C40 C39 C36 119.9(7) . . ?
C38 C39 C36 121.4(7) . . ?
C39 C40 C41 121.0(8) . . ?
C46 C41 C42 121.8(8) . . ?
C46 C41 C40 120.3(8) . . ?
C42 C41 C40 117.8(8) . . ?
C37 C42 C41 121.0(7) . . ?
C37 C42 C43 124.8(7) . . ?
C41 C42 C43 114.1(7) . . ?
C44 C43 C42 121.7(8) . . ?
C45 C44 C43 120.9(9) . . ?
C46 C45 C44 120.5(10) . . ?
C45 C46 C41 120.7(10) . . ?
O13 C47 O14 118.2(5) . . ?
O13 C47 C50 121.9(5) . . ?
O14 C47 C50 119.8(5) . . ?
C53 C48 C49 118.9(6) . . ?
C53 C48 C58 122.3(5) . . ?
C49 C48 C58 118.6(5) . . ?
O15 C49 C48 118.2(6) . . ?
O15 C49 C50 120.4(5) . . ?
C48 C49 C50 121.4(5) . . ?
C51 C50 C49 119.9(5) . . ?
C51 C50 C47 119.6(5) . . ?
C49 C50 C47 120.5(5) . . ?
C50 C51 C52 120.6(6) . . ?
C57 C52 C51 122.8(7) . . ?
C57 C52 C53 119.5(6) . . ?
C51 C52 C53 117.7(6) . . ?
C48 C53 C54 123.3(6) . . ?
C48 C53 C52 121.4(6) . . ?
C54 C53 C52 115.2(6) . . ?
C55 C54 C53 119.8(7) . . ?
C56 C55 C54 121.7(7) . . ?
C57 C56 C55 122.4(8) . . ?
C56 C57 C52 121.4(8) . . ?
C48 C58 C48 112.7(8) . 2_556 ?
N2 C59 N1 112.9(5) . . ?
N2 C59 N5 124.3(5) . . ?
N1 C59 N5 122.6(5) . . ?
N3 C60 N4 123.7(5) . . ?
N3 C60 N1 113.1(5) . . ?
N4 C60 N1 123.1(5) . . ?
N8 C61 N6 113.7(5) . . ?
N8 C61 N9 123.5(5) . . ?
N6 C61 N9 122.6(5) . . ?
N7 C62 N10 122.5(5) . . ?
N7 C62 N6 114.8(5) . . ?
N10 C62 N6 122.7(5) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        66.10
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.089

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 -0.019 -0.008 11875.1 2707.8
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 1004656'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_100527b

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H36 Cd2 N12 O8'
_chemical_formula_weight         953.54

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                   36.873(3)
_cell_length_b                   9.3152(9)
_cell_length_c                   10.9288(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6430(10)
_cell_angle_gamma                90.00
_cell_volume                     3746.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2277
_cell_measurement_theta_min      2.750
_cell_measurement_theta_max      26.348

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1912
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8038
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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 ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9196
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3289
_reflns_number_gt                2437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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)+(0.0996P)²+228.0971P] 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         3289
_refine_ls_number_parameters     277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1045
_refine_ls_wR_factor_ref         0.2856
_refine_ls_wR_factor_gt          0.2754
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.20749(3) 0.80608(12) 0.39579(9) 0.0336(4) Uani 1 1 d . . .
N1 N 0.2194(4) 0.9818(16) 0.2500(11) 0.045(3) Uani 1 1 d . . .
N2 N 0.2262(3) 1.0821(15) 0.0704(10) 0.041(3) Uani 1 1 d . . .
N3 N 0.2504(4) 1.1528(15) 0.1571(11) 0.042(3) Uani 1 1 d . . .
N4 N 0.1841(4) 0.8947(15) 0.0758(11) 0.046(3) Uani 1 1 d . . .
H4A H 0.1796 0.8989 -0.0023 0.055 Uiso 1 1 d R . .
H4B H 0.1730 0.8329 0.1185 0.055 Uiso 1 1 d R . .
N5 N 0.2614(4) 1.1239(18) 0.3731(13) 0.060(4) Uani 1 1 d . . .
H5A H 0.2768 1.1931 0.3781 0.072 Uiso 1 1 d R . .
H5B H 0.2564 1.0773 0.4379 0.072 Uiso 1 1 d R . .
N6 N 0.1501(5) 0.662(2) 0.7046(18) 0.079(5) Uani 1 1 d . . .
O1 O 0.1577(3) 0.7469(16) 0.2824(11) 0.058(3) Uani 1 1 d . . .
O2 O 0.1373(3) 0.9226(17) 0.3942(12) 0.068(4) Uani 1 1 d . . .
O3 O 0.0691(4) 0.9946(17) 0.3716(13) 0.073(4) Uani 1 1 d . . .
H3A H 0.0903 0.9947 0.3995 0.109 Uiso 1 1 calc R . .
O4 O 0.1804(5) 0.6403(18) 0.5406(14) 0.080(4) Uani 1 1 d . . .
C1 C 0.1322(5) 0.827(2) 0.3103(17) 0.059(5) Uani 1 1 d . . .
C2 C 0.0325(5) 0.881(2) 0.2106(17) 0.060(5) Uani 1 1 d . . .
C3 C 0.0654(5) 0.900(2) 0.2726(16) 0.058(5) Uani 1 1 d . . .
C4 C 0.0956(5) 0.815(2) 0.2453(17) 0.057(5) Uani 1 1 d . . .
C5 C 0.0919(5) 0.717(2) 0.1520(17) 0.059(5) Uani 1 1 d . . .
H5 H 0.1110 0.6564 0.1369 0.071 Uiso 1 1 calc R . .
C6 C 0.0589(5) 0.709(2) 0.0781(17) 0.059(5) Uani 1 1 d . . .
C7 C 0.0289(5) 0.793(2) 0.1074(17) 0.059(5) Uani 1 1 d . . .
C8 C -0.0034(5) 0.787(2) 0.0286(17) 0.059(5) Uani 1 1 d . . .
H8 H -0.0233 0.8436 0.0439 0.071 Uiso 1 1 calc R . .
C9 C -0.0047(5) 0.696(2) -0.0694(18) 0.063(5) Uani 1 1 d . . .
H9 H -0.0257 0.6952 -0.1214 0.076 Uiso 1 1 calc R . .
C10 C 0.0232(5) 0.605(2) -0.0961(18) 0.065(5) Uani 1 1 d . . .
H10 H 0.0205 0.5395 -0.1604 0.078 Uiso 1 1 calc R . .
C11 C 0.0557(5) 0.614(2) -0.0234(17) 0.062(5) Uani 1 1 d . . .
H11 H 0.0754 0.5567 -0.0416 0.075 Uiso 1 1 calc R . .
C12 C 0.0000 0.974(3) 0.2500 0.062(7) Uani 1 2 d S . .
H12A H 0.0083 1.0352 0.3178 0.074 Uiso 0.50 1 calc PR . .
H12B H -0.0083 1.0352 0.1822 0.074 Uiso 0.50 1 calc PR . .
C13 C 0.2087(4) 0.9861(18) 0.1318(13) 0.037(3) Uani 1 1 d . . .
C14 C 0.2447(4) 1.0882(18) 0.2626(13) 0.042(4) Uani 1 1 d . . .
C15 C 0.1518(15) 0.667(6) 0.585(5) 0.075(16) Uani 0.46(4) 1 d P A 1
H15 H 0.1313 0.6901 0.5347 0.090 Uiso 0.46(4) 1 calc PR A 1
C16 C 0.1822(16) 0.647(7) 0.791(5) 0.092(19) Uani 0.46(4) 1 d P A 1
H16A H 0.1999 0.5876 0.7549 0.137 Uiso 0.46(4) 1 d PR A 1
H16B H 0.1751 0.6041 0.8654 0.137 Uiso 0.46(4) 1 d PR A 1
H16C H 0.1925 0.7402 0.8083 0.137 Uiso 0.46(4) 1 d PR A 1
C17 C 0.1162(14) 0.693(6) 0.764(5) 0.087(19) Uani 0.46(4) 1 d P A 1
H17A H 0.1006 0.7504 0.7106 0.131 Uiso 0.46(4) 1 d PR A 1
H17B H 0.1218 0.7437 0.8394 0.131 Uiso 0.46(4) 1 d PR A 1
H17C H 0.1043 0.6041 0.7812 0.131 Uiso 0.46(4) 1 d PR A 1
C15' C 0.1799(13) 0.629(5) 0.651(4) 0.079(14) Uani 0.54(4) 1 d P A 2
H15' H 0.2004 0.5966 0.6972 0.095 Uiso 0.54(4) 1 calc PR A 2
C16' C 0.1165(13) 0.714(6) 0.641(5) 0.099(18) Uani 0.54(4) 1 d P A 2
H16D H 0.1128 0.8132 0.6614 0.148 Uiso 0.54(4) 1 d PR A 2
H16E H 0.0964 0.6581 0.6650 0.148 Uiso 0.54(4) 1 d PR A 2
H16F H 0.1184 0.7058 0.5537 0.148 Uiso 0.54(4) 1 d PR A 2
C17' C 0.1493(15) 0.649(6) 0.839(4) 0.095(17) Uani 0.54(4) 1 d P A 2
H17D H 0.1315 0.5787 0.8584 0.142 Uiso 0.54(4) 1 d PR A 2
H17E H 0.1429 0.7402 0.8731 0.142 Uiso 0.54(4) 1 d PR A 2
H17F H 0.1728 0.6203 0.8734 0.142 Uiso 0.54(4) 1 d PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.214(13) 4_545 ?
Cd1 O1 2.217(12) . ?
Cd1 N2 2.244(12) 6_576 ?
Cd1 N1 2.345(13) . ?
Cd1 O4 2.467(15) . ?
Cd1 O2 2.805(14) . ?
N1 C13 1.326(18) . ?
N1 C14 1.36(2) . ?
N2 C13 1.312(19) . ?
N2 N3 1.420(17) . ?
N2 Cd1 2.244(12) 6_575 ?
N3 C14 1.329(19) . ?
N3 Cd1 2.214(13) 4 ?
N4 C13 1.363(19) . ?
N5 C14 1.36(2) . ?
N6 C15 1.32(5) . ?
N6 C15' 1.32(5) . ?
N6 C16' 1.47(5) . ?
N6 C16 1.47(6) . ?
N6 C17 1.47(5) . ?
N6 C17' 1.48(5) . ?
O1 C1 1.26(2) . ?
O2 C1 1.28(2) . ?
O3 C3 1.40(2) . ?
O4 C15' 1.21(4) . ?
O4 C15 1.21(5) . ?
C1 C4 1.49(2) . ?
C2 C3 1.36(2) . ?
C2 C7 1.40(3) . ?
C2 C12 1.56(3) . ?
C3 C4 1.41(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.42(2) . ?
C6 C7 1.41(3) . ?
C6 C11 1.42(3) . ?
C7 C8 1.42(2) . ?
C8 C9 1.36(3) . ?
C9 C10 1.38(3) . ?
C10 C11 1.40(3) . ?
C12 C2 1.56(3) 2 ?

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
N3 Cd1 O1 105.3(5) 4_545 . ?
N3 Cd1 N2 109.8(5) 4_545 6_576 ?
O1 Cd1 N2 142.2(5) . 6_576 ?
N3 Cd1 N1 96.2(5) 4_545 . ?
O1 Cd1 N1 88.7(5) . . ?
N2 Cd1 N1 101.1(5) 6_576 . ?
N3 Cd1 O4 94.8(6) 4_545 . ?
O1 Cd1 O4 81.3(5) . . ?
N2 Cd1 O4 82.0(5) 6_576 . ?
N1 Cd1 O4 166.8(5) . . ?
N3 Cd1 O2 155.6(5) 4_545 . ?
O1 Cd1 O2 50.4(5) . . ?
N2 Cd1 O2 93.4(4) 6_576 . ?
N1 Cd1 O2 86.5(5) . . ?
O4 Cd1 O2 80.5(5) . . ?
C13 N1 C14 103.6(13) . . ?
C13 N1 Cd1 128.8(11) . . ?
C14 N1 Cd1 126.6(10) . . ?
C13 N2 N3 106.4(11) . . ?
C13 N2 Cd1 128.1(10) . 6_575 ?
N3 N2 Cd1 119.9(9) . 6_575 ?
C14 N3 N2 104.0(12) . . ?
C14 N3 Cd1 132.0(11) . 4 ?
N2 N3 Cd1 123.1(9) . 4 ?
C15 N6 C15' 58(3) . . ?
C15 N6 C16' 67(3) . . ?
C15' N6 C16' 125(3) . . ?
C15 N6 C16 124(4) . . ?
C15' N6 C16 67(3) . . ?
C16' N6 C16 163(4) . . ?
C15 N6 C17 122(4) . . ?
C15' N6 C17 177(4) . . ?
C16' N6 C17 55(3) . . ?
C16 N6 C17 114(4) . . ?
C15 N6 C17' 177(4) . . ?
C15' N6 C17' 120(4) . . ?
C16' N6 C17' 115(3) . . ?
C16 N6 C17' 55(3) . . ?
C17 N6 C17' 60(3) . . ?
C1 O1 Cd1 108.8(12) . . ?
C1 O2 Cd1 80.2(12) . . ?
C15' O4 C15 64(3) . . ?
C15' O4 Cd1 137(2) . . ?
C15 O4 Cd1 122(3) . . ?
O1 C1 O2 120.5(17) . . ?
O1 C1 C4 120.6(19) . . ?
O2 C1 C4 119(2) . . ?
C3 C2 C7 120.7(19) . . ?
C3 C2 C12 118.0(17) . . ?
C7 C2 C12 121.1(15) . . ?
C2 C3 O3 120.3(18) . . ?
C2 C3 C4 121.0(19) . . ?
O3 C3 C4 118.4(16) . . ?
C5 C4 C3 119.0(17) . . ?
C5 C4 C1 116.9(19) . . ?
C3 C4 C1 124.1(18) . . ?
C4 C5 C6 120(2) . . ?
C7 C6 C5 119.7(19) . . ?
C7 C6 C11 119.8(17) . . ?
C5 C6 C11 120.4(19) . . ?
C2 C7 C6 118.5(17) . . ?
C2 C7 C8 122.9(19) . . ?
C6 C7 C8 118.6(19) . . ?
C9 C8 C7 119(2) . . ?
C8 C9 C10 123.9(18) . . ?
C9 C10 C11 118(2) . . ?
C10 C11 C6 120(2) . . ?
C2 C12 C2 113(2) 2 . ?
N2 C13 N1 113.2(14) . . ?
N2 C13 N4 122.1(13) . . ?
N1 C13 N4 124.5(14) . . ?
N3 C14 N5 124.9(15) . . ?
N3 C14 N1 112.7(13) . . ?
N5 C14 N1 122.3(14) . . ?
O4 C15 N6 119(5) . . ?
O4 C15' N6 119(4) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.388
_refine_diff_density_min         -1.997
_refine_diff_density_rms         0.209
_database_code_depnum_ccdc_archive 'CCDC 1004657'
