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

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#                                CCDC 
# 
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#  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.
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#  fide research purposes only. It may contain copyright material
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data_Compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H77 Zn2 O17, H2N(CH3)2, H2O'
_chemical_formula_sum            'C62 H87 N O18 Zn2'
_chemical_formula_weight         1265.07

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'
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'
N N 0.0061 0.0033 '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                   12.2409(6)
_cell_length_b                   13.5072(7)
_cell_length_c                   20.2897(14)
_cell_angle_alpha                103.942(10)
_cell_angle_beta                 100.864(8)
_cell_angle_gamma                93.222(5)
_cell_volume                     3179.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7917
_cell_measurement_theta_min      3.0674
_cell_measurement_theta_max      29.1832

_exptl_crystal_description       block
_exptl_crystal_colour            pale-pink
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1340
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_T_max  0.9222
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20133
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0449
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11180
_reflns_number_gt                8794
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
For C43 atom, anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
The distances of  C42...C43', C43'...C44', C44'...C45', C42...C43, C43...C44, 
C44...C45, C57...C58, C58...C59, C59...C60, C57...C58', C58'...C59', and 
C59'...C60 were restrained to 1.5+-0.01 Å.
The distances of O1w...H1a and O1W...H1b were restrained to 0.87+-0.02 Å.
The distance of H1a...H1b was restrained to 1.44+-0.02 Å.
The distance of Zn2...H1b was restrained to 2.20+-0.02 Å.
For C42, C43, C44', C53, C54, C55, C59 and C60 atoms, DELU restraint was used 
to make them behave similar anisotropic displacement parameters.
;

_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)+(0.0652P)²+2.2314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11180
_refine_ls_number_parameters     782
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1320
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.039
_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
Zn1 Zn 1.09187(3) 0.93002(3) 0.472004(18) 0.03594(12) Uani 1 1 d . . .
Zn2 Zn 1.08794(3) 0.15491(3) 0.434699(18) 0.03373(12) Uani 1 1 d . . .
C1 C 0.4682(2) 0.4947(2) 0.34894(15) 0.0315(7) Uani 1 1 d . . .
C2 C 0.4559(3) 0.5937(2) 0.32613(16) 0.0352(7) Uani 1 1 d . . .
H2 H 0.4477 0.6470 0.3667 0.042 Uiso 1 1 calc R . .
C3 C 0.5606(3) 0.6277(2) 0.30396(16) 0.0329(7) Uani 1 1 d . . .
C4 C 0.6089(3) 0.7293(2) 0.32647(16) 0.0369(7) Uani 1 1 d . . .
C5 C 0.7071(3) 0.7574(2) 0.30814(16) 0.0386(7) Uani 1 1 d . . .
H5 H 0.7395 0.8250 0.3237 0.046 Uiso 1 1 calc R . .
C6 C 0.7567(3) 0.6844(2) 0.26658(16) 0.0360(7) Uani 1 1 d . . .
C7 C 0.7107(3) 0.5841(2) 0.24166(15) 0.0330(7) Uani 1 1 d . . .
C8 C 0.7620(3) 0.5027(2) 0.19412(16) 0.0331(7) Uani 1 1 d . . .
H8 H 0.8409 0.5279 0.2002 0.040 Uiso 1 1 calc R . .
C9 C 0.7600(2) 0.4017(2) 0.21529(15) 0.0299(6) Uani 1 1 d . . .
C10 C 0.8255(2) 0.3967(2) 0.27859(16) 0.0344(7) Uani 1 1 d . . .
C11 C 0.8268(3) 0.3058(2) 0.29830(15) 0.0352(7) Uani 1 1 d . . .
H11 H 0.8704 0.3029 0.3405 0.042 Uiso 1 1 calc R . .
C12 C 0.7631(2) 0.2195(2) 0.25480(15) 0.0290(6) Uani 1 1 d . . .
C13 C 0.6969(2) 0.2193(2) 0.19194(14) 0.0256(6) Uani 1 1 d . . .
C14 C 0.6284(2) 0.1208(2) 0.14817(14) 0.0279(6) Uani 1 1 d . . .
H14 H 0.6796 0.0674 0.1456 0.034 Uiso 1 1 calc R . .
C15 C 0.5388(2) 0.0891(2) 0.18453(14) 0.0279(6) Uani 1 1 d . . .
C16 C 0.5097(2) -0.0144(2) 0.17955(15) 0.0320(7) Uani 1 1 d . . .
C17 C 0.4298(3) -0.0433(2) 0.21310(16) 0.0356(7) Uani 1 1 d . . .
H17 H 0.4121 -0.1122 0.2105 0.043 Uiso 1 1 calc R . .
C18 C 0.3766(2) 0.0308(2) 0.25042(16) 0.0332(7) Uani 1 1 d . . .
C19 C 0.4025(2) 0.1339(2) 0.25688(15) 0.0300(6) Uani 1 1 d . . .
C20 C 0.3371(2) 0.2142(2) 0.29397(15) 0.0313(7) Uani 1 1 d . . .
H20 H 0.3069 0.1861 0.3279 0.038 Uiso 1 1 calc R . .
C21 C 0.4113(2) 0.3126(2) 0.33334(15) 0.0303(6) Uani 1 1 d . . .
C22 C 0.4906(3) 0.3145(2) 0.39267(16) 0.0337(7) Uani 1 1 d . . .
C23 C 0.5579(3) 0.4042(2) 0.42972(16) 0.0376(7) Uani 1 1 d . . .
H23 H 0.6108 0.4044 0.4692 0.045 Uiso 1 1 calc R . .
C24 C 0.5465(3) 0.4933(2) 0.40801(16) 0.0345(7) Uani 1 1 d . . .
C25 C 0.6123(3) 0.5582(2) 0.26175(15) 0.0332(7) Uani 1 1 d . . .
H25 H 0.5799 0.4905 0.2459 0.040 Uiso 1 1 calc R . .
C26 C 0.6970(2) 0.3125(2) 0.17403(15) 0.0292(6) Uani 1 1 d . . .
H26 H 0.6524 0.3150 0.1321 0.035 Uiso 1 1 calc R . .
C27 C 0.4842(2) 0.1602(2) 0.22340(14) 0.0290(6) Uani 1 1 d . . .
H27 H 0.5031 0.2294 0.2274 0.035 Uiso 1 1 calc R . .
C28 C 0.4041(2) 0.4032(2) 0.31332(15) 0.0316(7) Uani 1 1 d . . .
H28 H 0.3526 0.4027 0.2731 0.038 Uiso 1 1 calc R . .
C29 C 0.6064(3) 0.8959(3) 0.4008(2) 0.0553(10) Uani 1 1 d . . .
H29A H 0.5575 0.9341 0.4266 0.083 Uiso 1 1 calc R . .
H29B H 0.6239 0.9303 0.3673 0.083 Uiso 1 1 calc R . .
H29C H 0.6741 0.8908 0.4320 0.083 Uiso 1 1 calc R . .
C30 C 0.9539(3) 0.7071(3) 0.2949(2) 0.0511(9) Uani 1 1 d . . .
H30A H 1.0130 0.6927 0.2692 0.061 Uiso 1 1 calc R . .
H30B H 0.9403 0.6488 0.3135 0.061 Uiso 1 1 calc R . .
C31 C 0.9943(3) 0.8003(3) 0.35452(19) 0.0438(8) Uani 1 1 d . . .
C32 C 0.9566(5) 0.4828(4) 0.3830(2) 0.0883(17) Uani 1 1 d . . .
H32A H 0.9973 0.5491 0.4050 0.132 Uiso 1 1 calc R . .
H32B H 1.0084 0.4324 0.3758 0.132 Uiso 1 1 calc R . .
H32C H 0.9092 0.4656 0.4122 0.132 Uiso 1 1 calc R . .
C33 C 0.7385(3) 0.1252(3) 0.33717(17) 0.0434(8) Uani 1 1 d . . .
H33A H 0.6838 0.0671 0.3308 0.052 Uiso 1 1 calc R . .
H33B H 0.7050 0.1871 0.3542 0.052 Uiso 1 1 calc R . .
C34 C 0.8393(2) 0.1185(2) 0.39058(15) 0.0322(7) Uani 1 1 d . . .
C35 C 0.5377(4) -0.1887(3) 0.1339(2) 0.0588(10) Uani 1 1 d . . .
H35A H 0.5811 -0.2287 0.1047 0.088 Uiso 1 1 calc R . .
H35B H 0.4595 -0.2076 0.1139 0.088 Uiso 1 1 calc R . .
H35C H 0.5542 -0.2013 0.1791 0.088 Uiso 1 1 calc R . .
C36 C 0.3244(3) -0.0120(3) 0.34736(18) 0.0414(8) Uani 1 1 d . . .
H36A H 0.3890 0.0368 0.3719 0.050 Uiso 1 1 calc R . .
H36B H 0.3457 -0.0805 0.3455 0.050 Uiso 1 1 calc R . .
C37 C 0.2304(3) 0.0062(2) 0.38556(16) 0.0337(7) Uani 1 1 d . . .
C38 C 0.5580(4) 0.2234(3) 0.4777(2) 0.0642(11) Uani 1 1 d . . .
H38A H 0.5561 0.1545 0.4827 0.096 Uiso 1 1 calc R . .
H38B H 0.5243 0.2649 0.5122 0.096 Uiso 1 1 calc R . .
H38C H 0.6343 0.2509 0.4836 0.096 Uiso 1 1 calc R . .
C39 C 0.7047(3) 0.5857(3) 0.4934(2) 0.0485(9) Uani 1 1 d . . .
H39A H 0.7495 0.5323 0.4761 0.058 Uiso 1 1 calc R . .
H39B H 0.6824 0.5727 0.5343 0.058 Uiso 1 1 calc R . .
C40 C 0.7720(3) 0.6893(3) 0.51202(18) 0.0458(8) Uani 1 1 d . . .
C41 C 0.3513(3) 0.5861(3) 0.26971(19) 0.0459(8) Uani 1 1 d . B .
H41A H 0.3596 0.5361 0.2282 0.055 Uiso 1 1 calc R . .
H41B H 0.2876 0.5602 0.2850 0.055 Uiso 1 1 calc R . .
C42 C 0.3258(4) 0.6846(4) 0.2507(3) 0.0781(14) Uani 1 1 d DU . .
H42A H 0.3900 0.7144 0.2377 0.094 Uiso 1 1 calc R A 1
H42B H 0.3084 0.7335 0.2899 0.094 Uiso 1 1 calc R A 1
C43 C 0.2219(7) 0.6582(9) 0.1874(6) 0.076(3) Uani 0.545(9) 1 d PDU B 1
C44 C 0.1821(9) 0.7406(9) 0.1581(7) 0.121(5) Uani 0.545(9) 1 d PD B 1
C45 C 0.0743(9) 0.7052(13) 0.1035(6) 0.127(5) Uani 0.545(9) 1 d PD B 1
C43' C 0.2131(10) 0.6931(13) 0.2100(8) 0.096(6) Uiso 0.455(9) 1 d PD B 2
C44' C 0.2268(12) 0.6352(12) 0.1359(8) 0.100(5) Uiso 0.455(9) 1 d PD B 2
C45' C 0.1200(16) 0.638(2) 0.0841(11) 0.172(9) Uiso 0.455(9) 1 d PD B 2
C46 C 0.7080(3) 0.4911(2) 0.11796(16) 0.0385(7) Uani 1 1 d . . .
H46A H 0.7330 0.4315 0.0897 0.046 Uiso 1 1 calc R . .
H46B H 0.6275 0.4786 0.1121 0.046 Uiso 1 1 calc R . .
C47 C 0.7346(3) 0.5836(3) 0.09184(19) 0.0523(9) Uani 1 1 d . . .
H47A H 0.8147 0.5940 0.0953 0.063 Uiso 1 1 calc R . .
H47B H 0.7130 0.6438 0.1214 0.063 Uiso 1 1 calc R . .
C48 C 0.6758(4) 0.5728(3) 0.0175(2) 0.0664(12) Uani 1 1 d . . .
H48A H 0.6928 0.5095 -0.0112 0.080 Uiso 1 1 calc R . .
H48B H 0.5957 0.5673 0.0150 0.080 Uiso 1 1 calc R . .
C49 C 0.7067(5) 0.6601(4) -0.0124(3) 0.0916(17) Uani 1 1 d . . .
H49A H 0.7862 0.6638 -0.0120 0.110 Uiso 1 1 calc R . .
H49B H 0.6926 0.7240 0.0172 0.110 Uiso 1 1 calc R . .
C50 C 0.6430(6) 0.6497(6) -0.0858(3) 0.124(2) Uani 1 1 d . . .
C51 C 0.5771(3) 0.1199(3) 0.07366(16) 0.0396(8) Uani 1 1 d . . .
H51A H 0.5259 0.0579 0.0532 0.048 Uiso 1 1 calc R . .
H51B H 0.5333 0.1778 0.0744 0.048 Uiso 1 1 calc R . .
C52 C 0.6594(4) 0.1250(3) 0.02712(19) 0.0606(11) Uani 1 1 d . . .
H52A H 0.7088 0.1884 0.0461 0.073 Uiso 1 1 calc R . .
H52B H 0.6186 0.1266 -0.0184 0.073 Uiso 1 1 calc R . .
C53 C 0.7297(4) 0.0352(5) 0.0193(3) 0.0922(17) Uani 1 1 d U . .
H53A H 0.7832 0.0433 0.0625 0.111 Uiso 1 1 calc R . .
H53B H 0.6810 -0.0275 0.0116 0.111 Uiso 1 1 calc R . .
C54 C 0.7927(8) 0.0232(8) -0.0389(4) 0.180(4) Uani 1 1 d U . .
H54A H 0.7399 0.0124 -0.0828 0.216 Uiso 1 1 calc R . .
H54B H 0.8411 0.0858 -0.0322 0.216 Uiso 1 1 calc R . .
C55 C 0.8594(10) -0.0620(10) -0.0416(6) 0.233(6) Uani 1 1 d U . .
C56 C 0.2383(3) 0.2278(3) 0.23955(17) 0.0392(8) Uani 1 1 d . B .
H56A H 0.2037 0.1602 0.2125 0.047 Uiso 1 1 calc R . .
H56B H 0.2672 0.2614 0.2082 0.047 Uiso 1 1 calc R . .
C57 C 0.1471(3) 0.2890(3) 0.2669(2) 0.0584(10) Uani 1 1 d D . .
H57A H 0.1777 0.3590 0.2908 0.070 Uiso 1 1 calc R B 1
H57B H 0.1176 0.2581 0.2993 0.070 Uiso 1 1 calc R B 1
C58 C 0.0529(7) 0.2874(11) 0.2033(5) 0.090(4) Uani 0.545(9) 1 d PD B 1
C59 C 0.0756(9) 0.3616(12) 0.1673(6) 0.126(5) Uani 0.545(9) 1 d PDU B 1
C58' C 0.0919(8) 0.3549(7) 0.2207(5) 0.054(3) Uiso 0.455(9) 1 d PD B 2
C59' C 0.0152(9) 0.2798(8) 0.1545(5) 0.064(3) Uiso 0.455(9) 1 d PD B 2
C60 C -0.0184(6) 0.3476(7) 0.1023(3) 0.134(3) Uani 1 1 d DU . .
C61 C 0.8316(4) 0.9082(4) 0.1882(3) 0.0973(19) Uani 1 1 d . . .
H61A H 0.7697 0.8955 0.2090 0.146 Uiso 1 1 calc R . .
H61B H 0.8565 0.8441 0.1676 0.146 Uiso 1 1 calc R . .
H61C H 0.8084 0.9438 0.1532 0.146 Uiso 1 1 calc R . .
C62 C 1.0191(4) 0.9934(6) 0.2152(3) 0.110(2) Uani 1 1 d . . .
H62A H 1.0751 1.0350 0.2529 0.165 Uiso 1 1 calc R . .
H62B H 0.9996 1.0301 0.1804 0.165 Uiso 1 1 calc R . .
H62C H 1.0479 0.9309 0.1955 0.165 Uiso 1 1 calc R . .
O1 O 1.0583(2) 0.7864(2) 0.40652(14) 0.0556(7) Uani 1 1 d . . .
O2 O 0.9660(2) 0.88619(18) 0.35070(13) 0.0517(6) Uani 1 1 d . . .
O3 O 0.93332(17) 0.13484(18) 0.37751(11) 0.0395(5) Uani 1 1 d . . .
O4 O 0.81699(19) 0.0968(2) 0.44294(12) 0.0480(6) Uani 1 1 d . . .
O5 O 0.22831(19) -0.03926(19) 0.43194(12) 0.0457(6) Uani 1 1 d . . .
O6 O 0.16356(18) 0.06738(18) 0.36919(11) 0.0421(5) Uani 1 1 d . . .
O7 O 0.8671(2) 0.69709(19) 0.55105(15) 0.0584(7) Uani 1 1 d . . .
O8 O 0.7364(3) 0.7611(2) 0.49272(19) 0.0835(11) Uani 1 1 d . . .
O9 O 0.5530(2) 0.79650(17) 0.36632(13) 0.0477(6) Uani 1 1 d . . .
O10 O 0.8556(2) 0.71609(18) 0.24836(12) 0.0455(6) Uani 1 1 d . . .
O11 O 0.8895(2) 0.48484(18) 0.31749(12) 0.0489(6) Uani 1 1 d . . .
O12 O 0.76476(18) 0.12617(16) 0.27214(11) 0.0373(5) Uani 1 1 d . . .
O13 O 0.56448(19) -0.08386(16) 0.13959(13) 0.0452(6) Uani 1 1 d . . .
O14 O 0.29062(17) -0.00085(17) 0.27893(11) 0.0389(5) Uani 1 1 d . . .
O15 O 0.4979(2) 0.22314(17) 0.41040(12) 0.0455(6) Uani 1 1 d . . .
O16 O 0.60891(19) 0.58480(17) 0.44202(12) 0.0440(6) Uani 1 1 d . . .
O1W O 1.199(3) 0.630(4) 0.440(3) 0.73(4) Uani 0.545(9) 1 d P B 1
O1W' O 1.1065(9) 0.6641(8) 0.5125(5) 0.121(4) Uiso 0.455(9) 1 d P B 2
O17 O 1.06914(17) 0.08205(17) 0.50425(10) 0.0346(5) Uani 1 1 d D . .
H1A H 1.114(2) 0.109(3) 0.5409(13) 0.052 Uiso 1 1 d D . .
N1 N 0.9216(3) 0.9699(3) 0.24057(18) 0.0586(9) Uani 1 1 d D . .
H1B H 0.903(4) 1.027(2) 0.261(2) 0.088 Uiso 1 1 d D . .
H1C H 0.945(4) 0.944(4) 0.2756(18) 0.088 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.994(2) 2_766 ?
Zn1 O1 2.039(3) . ?
Zn1 O17 2.051(2) 1_565 ?
Zn1 O5 2.054(2) 1_665 ?
Zn1 O17 2.122(2) 2_766 ?
Zn2 O17 1.944(2) . ?
Zn2 O6 1.962(2) 1_655 ?
Zn2 O7 1.980(3) 2_766 ?
Zn2 O3 1.991(2) . ?
Zn2 O8 2.410(3) 2_766 ?
Zn2 C40 2.517(4) 2_766 ?
C1 C28 1.382(4) . ?
C1 C24 1.391(4) . ?
C1 C2 1.524(4) . ?
C2 C3 1.518(4) . ?
C2 C41 1.528(5) . ?
C2 H2 0.9800 . ?
C3 C25 1.378(4) . ?
C3 C4 1.395(4) . ?
C4 O9 1.368(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.383(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.372(4) . ?
C6 O10 1.404(4) . ?
C7 C25 1.395(4) . ?
C7 C8 1.527(4) . ?
C8 C9 1.526(4) . ?
C8 C46 1.529(4) . ?
C8 H8 0.9800 . ?
C9 C26 1.382(4) . ?
C9 C10 1.398(4) . ?
C10 O11 1.365(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(4) . ?
C12 O12 1.388(4) . ?
C13 C26 1.392(4) . ?
C13 C14 1.512(4) . ?
C14 C51 1.521(4) . ?
C14 C15 1.528(4) . ?
C14 H14 0.9800 . ?
C15 C27 1.377(4) . ?
C15 C16 1.398(4) . ?
C16 O13 1.377(3) . ?
C16 C17 1.381(4) . ?
C17 C18 1.376(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(4) . ?
C18 O14 1.387(4) . ?
C19 C27 1.386(4) . ?
C19 C20 1.521(4) . ?
C20 C21 1.520(4) . ?
C20 C56 1.528(4) . ?
C20 H20 0.9800 . ?
C21 C28 1.381(4) . ?
C21 C22 1.391(4) . ?
C22 O15 1.369(4) . ?
C22 C23 1.389(4) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9300 . ?
C24 O16 1.368(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O9 1.413(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O10 1.414(4) . ?
C30 C31 1.505(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O2 1.245(4) . ?
C31 O1 1.249(4) . ?
C32 O11 1.432(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O12 1.419(4) . ?
C33 C34 1.504(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O4 1.241(4) . ?
C34 O3 1.248(4) . ?
C35 O13 1.408(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 O14 1.419(4) . ?
C36 C37 1.504(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 O5 1.245(4) . ?
C37 O6 1.252(4) . ?
C38 O15 1.423(4) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O16 1.412(4) . ?
C39 C40 1.510(5) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 O8 1.204(4) . ?
C40 O7 1.262(4) . ?
C40 Zn2 2.517(4) 2_766 ?
C41 C42 1.505(5) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43' 1.494(9) . ?
C42 C43 1.584(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.448(14) . ?
C44 C45 1.523(8) . ?
C43' C44' 1.56(2) . ?
C44' C45' 1.524(10) . ?
C46 C47 1.512(5) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.513(5) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.510(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.515(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C51 C52 1.515(5) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.521(7) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.510(8) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.444(13) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 C57 1.534(5) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58' 1.536(8) . ?
C57 C58 1.555(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.419(18) . ?
C59 C60 1.544(8) . ?
C58' C59' 1.574(16) . ?
C59' C60 1.573(8) . ?
C61 N1 1.437(6) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 N1 1.435(6) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
O4 Zn1 1.994(2) 2_766 ?
O5 Zn1 2.054(2) 1_445 ?
O6 Zn2 1.962(2) 1_455 ?
O7 Zn2 1.980(3) 2_766 ?
O8 Zn2 2.410(3) 2_766 ?
O17 Zn1 2.051(2) 1_545 ?
O17 Zn1 2.122(2) 2_766 ?
O17 H1A 0.826(19) . ?
N1 H1B 0.851(19) . ?
N1 H1C 0.872(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O1 101.81(11) 2_766 . ?
O4 Zn1 O17 102.77(10) 2_766 1_565 ?
O1 Zn1 O17 154.52(10) . 1_565 ?
O4 Zn1 O5 94.17(9) 2_766 1_665 ?
O1 Zn1 O5 91.53(10) . 1_665 ?
O17 Zn1 O5 93.30(9) 1_565 1_665 ?
O4 Zn1 O17 99.37(9) 2_766 2_766 ?
O1 Zn1 O17 90.20(10) . 2_766 ?
O17 Zn1 O17 79.28(9) 1_565 2_766 ?
O5 Zn1 O17 165.70(9) 1_665 2_766 ?
O17 Zn2 O6 106.87(9) . 1_655 ?
O17 Zn2 O7 128.09(11) . 2_766 ?
O6 Zn2 O7 112.64(11) 1_655 2_766 ?
O17 Zn2 O3 101.52(9) . . ?
O6 Zn2 O3 100.17(9) 1_655 . ?
O7 Zn2 O3 103.14(10) 2_766 . ?
O17 Zn2 O8 89.32(10) . 2_766 ?
O6 Zn2 O8 91.94(12) 1_655 2_766 ?
O7 Zn2 O8 57.80(10) 2_766 2_766 ?
O3 Zn2 O8 160.52(10) . 2_766 ?
O17 Zn2 C40 110.15(11) . 2_766 ?
O6 Zn2 C40 102.99(11) 1_655 2_766 ?
O7 Zn2 C40 29.64(11) 2_766 2_766 ?
O3 Zn2 C40 132.72(11) . 2_766 ?
O8 Zn2 C40 28.18(10) 2_766 2_766 ?
C28 C1 C24 116.8(3) . . ?
C28 C1 C2 122.9(3) . . ?
C24 C1 C2 120.2(3) . . ?
C3 C2 C1 111.1(2) . . ?
C3 C2 C41 111.4(3) . . ?
C1 C2 C41 112.6(3) . . ?
C3 C2 H2 107.1 . . ?
C1 C2 H2 107.1 . . ?
C41 C2 H2 107.1 . . ?
C25 C3 C4 117.7(3) . . ?
C25 C3 C2 120.7(3) . . ?
C4 C3 C2 121.5(3) . . ?
O9 C4 C5 123.7(3) . . ?
O9 C4 C3 115.9(3) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 122.1(3) . . ?
C7 C6 O10 120.0(3) . . ?
C5 C6 O10 118.0(3) . . ?
C6 C7 C25 116.8(3) . . ?
C6 C7 C8 123.1(3) . . ?
C25 C7 C8 120.1(3) . . ?
C9 C8 C7 111.6(2) . . ?
C9 C8 C46 113.5(3) . . ?
C7 C8 C46 110.8(2) . . ?
C9 C8 H8 106.8 . . ?
C7 C8 H8 106.8 . . ?
C46 C8 H8 106.8 . . ?
C26 C9 C10 117.4(3) . . ?
C26 C9 C8 123.0(3) . . ?
C10 C9 C8 119.6(3) . . ?
O11 C10 C11 122.9(3) . . ?
O11 C10 C9 116.3(3) . . ?
C11 C10 C9 120.7(3) . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 122.9(3) . . ?
C11 C12 O12 120.7(3) . . ?
C13 C12 O12 116.4(3) . . ?
C12 C13 C26 116.3(3) . . ?
C12 C13 C14 119.0(3) . . ?
C26 C13 C14 124.7(2) . . ?
C13 C14 C51 115.9(3) . . ?
C13 C14 C15 110.5(2) . . ?
C51 C14 C15 110.5(2) . . ?
C13 C14 H14 106.4 . . ?
C51 C14 H14 106.4 . . ?
C15 C14 H14 106.4 . . ?
C27 C15 C16 117.4(3) . . ?
C27 C15 C14 122.0(3) . . ?
C16 C15 C14 120.6(3) . . ?
O13 C16 C17 123.0(3) . . ?
O13 C16 C15 116.2(3) . . ?
C17 C16 C15 120.8(3) . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 O14 118.1(3) . . ?
C19 C18 O14 119.8(3) . . ?
C18 C19 C27 117.1(3) . . ?
C18 C19 C20 121.2(3) . . ?
C27 C19 C20 121.5(3) . . ?
C21 C20 C19 111.9(2) . . ?
C21 C20 C56 114.6(3) . . ?
C19 C20 C56 107.0(2) . . ?
C21 C20 H20 107.7 . . ?
C19 C20 H20 107.7 . . ?
C56 C20 H20 107.7 . . ?
C28 C21 C22 116.9(3) . . ?
C28 C21 C20 123.0(3) . . ?
C22 C21 C20 120.1(3) . . ?
O15 C22 C23 123.5(3) . . ?
O15 C22 C21 115.7(3) . . ?
C23 C22 C21 120.7(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
O16 C24 C23 123.6(3) . . ?
O16 C24 C1 115.5(3) . . ?
C23 C24 C1 120.9(3) . . ?
C3 C25 C7 123.3(3) . . ?
C3 C25 H25 118.3 . . ?
C7 C25 H25 118.3 . . ?
C9 C26 C13 123.5(3) . . ?
C9 C26 H26 118.3 . . ?
C13 C26 H26 118.3 . . ?
C15 C27 C19 123.3(3) . . ?
C15 C27 H27 118.3 . . ?
C19 C27 H27 118.3 . . ?
C21 C28 C1 124.5(3) . . ?
C21 C28 H28 117.8 . . ?
C1 C28 H28 117.8 . . ?
O9 C29 H29A 109.5 . . ?
O9 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O9 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O10 C30 C31 114.7(3) . . ?
O10 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
O10 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O2 C31 O1 122.8(3) . . ?
O2 C31 C30 120.8(4) . . ?
O1 C31 C30 116.4(3) . . ?
O11 C32 H32A 109.5 . . ?
O11 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O11 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O12 C33 C34 112.7(3) . . ?
O12 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
O12 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
O4 C34 O3 128.2(3) . . ?
O4 C34 C33 114.3(3) . . ?
O3 C34 C33 117.5(3) . . ?
O13 C35 H35A 109.5 . . ?
O13 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O13 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O14 C36 C37 110.1(3) . . ?
O14 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O14 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.2 . . ?
O5 C37 O6 126.2(3) . . ?
O5 C37 C36 116.5(3) . . ?
O6 C37 C36 117.3(3) . . ?
O15 C38 H38A 109.5 . . ?
O15 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O15 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O16 C39 C40 108.7(3) . . ?
O16 C39 H39A 109.9 . . ?
C40 C39 H39A 109.9 . . ?
O16 C39 H39B 109.9 . . ?
C40 C39 H39B 109.9 . . ?
H39A C39 H39B 108.3 . . ?
O8 C40 O7 121.8(3) . . ?
O8 C40 C39 122.5(3) . . ?
O7 C40 C39 115.7(3) . . ?
O8 C40 Zn2 70.9(2) . 2_766 ?
O7 C40 Zn2 50.89(17) . 2_766 ?
C39 C40 Zn2 166.0(3) . 2_766 ?
C42 C41 C2 115.6(3) . . ?
C42 C41 H41A 108.4 . . ?
C2 C41 H41A 108.4 . . ?
C42 C41 H41B 108.4 . . ?
C2 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C43' C42 C41 120.3(8) . . ?
C43' C42 C43 22.4(7) . . ?
C41 C42 C43 107.5(5) . . ?
C43' C42 H42A 116.7 . . ?
C41 C42 H42A 110.2 . . ?
C43 C42 H42A 110.2 . . ?
C43' C42 H42B 88.0 . . ?
C41 C42 H42B 110.2 . . ?
C43 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?
C44 C43 C42 118.3(8) . . ?
C43 C44 C45 111.8(10) . . ?
C42 C43' C44' 99.3(10) . . ?
C45' C44' C43' 108.3(13) . . ?
C47 C46 C8 113.7(3) . . ?
C47 C46 H46A 108.8 . . ?
C8 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C8 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 113.0(3) . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C47 114.7(4) . . ?
C49 C48 H48A 108.6 . . ?
C47 C48 H48A 108.6 . . ?
C49 C48 H48B 108.6 . . ?
C47 C48 H48B 108.6 . . ?
H48A C48 H48B 107.6 . . ?
C48 C49 C50 113.6(5) . . ?
C48 C49 H49A 108.9 . . ?
C50 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C50 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
C52 C51 C14 115.5(3) . . ?
C52 C51 H51A 108.4 . . ?
C14 C51 H51A 108.4 . . ?
C52 C51 H51B 108.4 . . ?
C14 C51 H51B 108.4 . . ?
H51A C51 H51B 107.5 . . ?
C51 C52 C53 113.3(4) . . ?
C51 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C52 115.0(6) . . ?
C54 C53 H53A 108.5 . . ?
C52 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
C52 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C55 C54 C53 111.4(9) . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C20 C56 C57 116.5(3) . . ?
C20 C56 H56A 108.2 . . ?
C57 C56 H56A 108.2 . . ?
C20 C56 H56B 108.2 . . ?
C57 C56 H56B 108.2 . . ?
H56A C56 H56B 107.3 . . ?
C56 C57 C58' 115.1(5) . . ?
C56 C57 C58 107.4(4) . . ?
C58' C57 C58 36.0(5) . . ?
C56 C57 H57A 110.2 . . ?
C58' C57 H57A 74.8 . . ?
C58 C57 H57A 110.2 . . ?
C56 C57 H57B 110.2 . . ?
C58' C57 H57B 129.9 . . ?
C58 C57 H57B 110.2 . . ?
H57A C57 H57B 108.5 . . ?
C59 C58 C57 113.6(9) . . ?
C58 C59 C60 109.2(10) . . ?
C57 C58' C59' 107.4(7) . . ?
C60 C59' C58' 105.3(7) . . ?
C59 C60 C59' 46.8(6) . . ?
N1 C61 H61A 109.5 . . ?
N1 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N1 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N1 C62 H62A 109.5 . . ?
N1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C31 O1 Zn1 102.9(2) . . ?
C34 O3 Zn2 132.8(2) . . ?
C34 O4 Zn1 134.3(2) . 2_766 ?
C37 O5 Zn1 126.4(2) . 1_445 ?
C37 O6 Zn2 123.8(2) . 1_455 ?
C40 O7 Zn2 99.5(2) . 2_766 ?
C40 O8 Zn2 80.9(2) . 2_766 ?
C4 O9 C29 118.8(3) . . ?
C6 O10 C30 113.6(3) . . ?
C10 O11 C32 117.8(3) . . ?
C12 O12 C33 116.2(2) . . ?
C16 O13 C35 117.7(3) . . ?
C18 O14 C36 114.9(2) . . ?
C22 O15 C38 118.8(3) . . ?
C24 O16 C39 118.9(3) . . ?
Zn2 O17 Zn1 111.52(10) . 1_545 ?
Zn2 O17 Zn1 117.39(10) . 2_766 ?
Zn1 O17 Zn1 100.72(9) 1_545 2_766 ?
Zn2 O17 H1A 109(3) . . ?
Zn1 O17 H1A 110(3) 1_545 . ?
Zn1 O17 H1A 108(3) 2_766 . ?
C62 N1 C61 114.3(4) . . ?
C62 N1 H1B 107(4) . . ?
C61 N1 H1B 113(3) . . ?
C62 N1 H1C 106(3) . . ?
C61 N1 H1C 115(4) . . ?
H1B N1 H1C 101(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 C1 C2 C3 -114.2(3) . . . . ?
C24 C1 C2 C3 65.9(4) . . . . ?
C28 C1 C2 C41 11.6(4) . . . . ?
C24 C1 C2 C41 -168.4(3) . . . . ?
C1 C2 C3 C25 44.8(4) . . . . ?
C41 C2 C3 C25 -81.6(4) . . . . ?
C1 C2 C3 C4 -133.9(3) . . . . ?
C41 C2 C3 C4 99.7(3) . . . . ?
C25 C3 C4 O9 177.9(3) . . . . ?
C2 C3 C4 O9 -3.4(4) . . . . ?
C25 C3 C4 C5 -1.7(5) . . . . ?
C2 C3 C4 C5 177.0(3) . . . . ?
O9 C4 C5 C6 -178.9(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 C7 1.1(5) . . . . ?
C4 C5 C6 O10 179.2(3) . . . . ?
C5 C6 C7 C25 -1.7(5) . . . . ?
O10 C6 C7 C25 -179.8(3) . . . . ?
C5 C6 C7 C8 178.3(3) . . . . ?
O10 C6 C7 C8 0.2(5) . . . . ?
C6 C7 C8 C9 137.1(3) . . . . ?
C25 C7 C8 C9 -42.9(4) . . . . ?
C6 C7 C8 C46 -95.4(4) . . . . ?
C25 C7 C8 C46 84.6(3) . . . . ?
C7 C8 C9 C26 114.2(3) . . . . ?
C46 C8 C9 C26 -11.8(4) . . . . ?
C7 C8 C9 C10 -66.8(4) . . . . ?
C46 C8 C9 C10 167.2(3) . . . . ?
C26 C9 C10 O11 178.1(3) . . . . ?
C8 C9 C10 O11 -0.9(4) . . . . ?
C26 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 -178.7(3) . . . . ?
O11 C10 C11 C12 -177.5(3) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C10 C11 C12 O12 178.3(3) . . . . ?
C11 C12 C13 C26 -0.2(4) . . . . ?
O12 C12 C13 C26 -178.8(2) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
O12 C12 C13 C14 2.3(4) . . . . ?
C12 C13 C14 C51 -167.6(3) . . . . ?
C26 C13 C14 C51 13.6(4) . . . . ?
C12 C13 C14 C15 65.7(3) . . . . ?
C26 C13 C14 C15 -113.1(3) . . . . ?
C13 C14 C15 C27 36.0(4) . . . . ?
C51 C14 C15 C27 -93.6(3) . . . . ?
C13 C14 C15 C16 -143.7(3) . . . . ?
C51 C14 C15 C16 86.7(3) . . . . ?
C27 C15 C16 O13 179.2(3) . . . . ?
C14 C15 C16 O13 -1.1(4) . . . . ?
C27 C15 C16 C17 -0.6(4) . . . . ?
C14 C15 C16 C17 179.1(3) . . . . ?
O13 C16 C17 C18 -178.2(3) . . . . ?
C15 C16 C17 C18 1.6(5) . . . . ?
C16 C17 C18 C19 -1.6(5) . . . . ?
C16 C17 C18 O14 174.9(3) . . . . ?
C17 C18 C19 C27 0.6(5) . . . . ?
O14 C18 C19 C27 -175.9(3) . . . . ?
C17 C18 C19 C20 175.6(3) . . . . ?
O14 C18 C19 C20 -0.9(4) . . . . ?
C18 C19 C20 C21 145.0(3) . . . . ?
C27 C19 C20 C21 -40.3(4) . . . . ?
C18 C19 C20 C56 -88.7(3) . . . . ?
C27 C19 C20 C56 86.0(3) . . . . ?
C19 C20 C21 C28 110.1(3) . . . . ?
C56 C20 C21 C28 -11.9(4) . . . . ?
C19 C20 C21 C22 -70.3(3) . . . . ?
C56 C20 C21 C22 167.7(3) . . . . ?
C28 C21 C22 O15 -178.4(3) . . . . ?
C20 C21 C22 O15 1.9(4) . . . . ?
C28 C21 C22 C23 0.5(4) . . . . ?
C20 C21 C22 C23 -179.1(3) . . . . ?
O15 C22 C23 C24 179.1(3) . . . . ?
C21 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 O16 179.4(3) . . . . ?
C22 C23 C24 C1 -0.2(5) . . . . ?
C28 C1 C24 O16 179.8(3) . . . . ?
C2 C1 C24 O16 -0.3(4) . . . . ?
C28 C1 C24 C23 -0.6(4) . . . . ?
C2 C1 C24 C23 179.4(3) . . . . ?
C4 C3 C25 C7 1.1(5) . . . . ?
C2 C3 C25 C7 -177.7(3) . . . . ?
C6 C7 C25 C3 0.6(5) . . . . ?
C8 C7 C25 C3 -179.4(3) . . . . ?
C10 C9 C26 C13 -0.8(4) . . . . ?
C8 C9 C26 C13 178.2(3) . . . . ?
C12 C13 C26 C9 0.8(4) . . . . ?
C14 C13 C26 C9 179.6(3) . . . . ?
C16 C15 C27 C19 -0.4(4) . . . . ?
C14 C15 C27 C19 179.9(3) . . . . ?
C18 C19 C27 C15 0.4(4) . . . . ?
C20 C19 C27 C15 -174.5(3) . . . . ?
C22 C21 C28 C1 -1.4(4) . . . . ?
C20 C21 C28 C1 178.2(3) . . . . ?
C24 C1 C28 C21 1.4(4) . . . . ?
C2 C1 C28 C21 -178.5(3) . . . . ?
O10 C30 C31 O2 -21.7(5) . . . . ?
O10 C30 C31 O1 159.4(3) . . . . ?
O12 C33 C34 O4 -166.3(3) . . . . ?
O12 C33 C34 O3 13.7(4) . . . . ?
O14 C36 C37 O5 151.5(3) . . . . ?
O14 C36 C37 O6 -30.3(4) . . . . ?
O16 C39 C40 O8 10.6(5) . . . . ?
O16 C39 C40 O7 -171.5(3) . . . . ?
O16 C39 C40 Zn2 173.5(9) . . . 2_766 ?
C3 C2 C41 C42 -61.6(4) . . . . ?
C1 C2 C41 C42 172.8(3) . . . . ?
C2 C41 C42 C43' -164.8(8) . . . . ?
C2 C41 C42 C43 175.0(6) . . . . ?
C43' C42 C43 C44 53(2) . . . . ?
C41 C42 C43 C44 -178.7(10) . . . . ?
C42 C43 C44 C45 -173.5(10) . . . . ?
C41 C42 C43' C44' -78.6(12) . . . . ?
C43 C42 C43' C44' -19(2) . . . . ?
C42 C43' C44' C45' -177.7(14) . . . . ?
C9 C8 C46 C47 -165.5(3) . . . . ?
C7 C8 C46 C47 68.0(4) . . . . ?
C8 C46 C47 C48 -177.1(3) . . . . ?
C46 C47 C48 C49 -175.7(4) . . . . ?
C47 C48 C49 C50 -177.5(5) . . . . ?
C13 C14 C51 C52 67.2(4) . . . . ?
C15 C14 C51 C52 -166.1(3) . . . . ?
C14 C51 C52 C53 60.7(5) . . . . ?
C51 C52 C53 C54 166.2(6) . . . . ?
C52 C53 C54 C55 178.5(8) . . . . ?
C21 C20 C56 C57 -67.1(4) . . . . ?
C19 C20 C56 C57 168.3(3) . . . . ?
C20 C56 C57 C58' 145.3(5) . . . . ?
C20 C56 C57 C58 -176.8(6) . . . . ?
C56 C57 C58 C59 -81.8(10) . . . . ?
C58' C57 C58 C59 27.0(10) . . . . ?
C57 C58 C59 C60 175.6(7) . . . . ?
C56 C57 C58' C59' 72.1(8) . . . . ?
C58 C57 C58' C59' -13.3(7) . . . . ?
C57 C58' C59' C60 -168.2(6) . . . . ?
C58 C59 C60 C59' -12.5(7) . . . . ?
C58' C59' C60 C59 18.1(8) . . . . ?
O2 C31 O1 Zn1 0.7(4) . . . . ?
C30 C31 O1 Zn1 179.5(2) . . . . ?
O4 Zn1 O1 C31 175.4(2) 2_766 . . . ?
O17 Zn1 O1 C31 10.9(4) 1_565 . . . ?
O5 Zn1 O1 C31 -90.0(2) 1_665 . . . ?
O17 Zn1 O1 C31 75.8(2) 2_766 . . . ?
O4 C34 O3 Zn2 -10.2(5) . . . . ?
C33 C34 O3 Zn2 169.8(2) . . . . ?
O17 Zn2 O3 C34 25.5(3) . . . . ?
O6 Zn2 O3 C34 135.3(3) 1_655 . . . ?
O7 Zn2 O3 C34 -108.4(3) 2_766 . . . ?
O8 Zn2 O3 C34 -97.1(4) 2_766 . . . ?
C40 Zn2 O3 C34 -106.3(3) 2_766 . . . ?
O3 C34 O4 Zn1 -3.6(6) . . . 2_766 ?
C33 C34 O4 Zn1 176.3(2) . . . 2_766 ?
O6 C37 O5 Zn1 22.9(5) . . . 1_445 ?
C36 C37 O5 Zn1 -159.1(2) . . . 1_445 ?
O5 C37 O6 Zn2 30.1(5) . . . 1_455 ?
C36 C37 O6 Zn2 -147.9(2) . . . 1_455 ?
O8 C40 O7 Zn2 2.5(5) . . . 2_766 ?
C39 C40 O7 Zn2 -175.4(3) . . . 2_766 ?
O7 C40 O8 Zn2 -2.1(4) . . . 2_766 ?
C39 C40 O8 Zn2 175.7(4) . . . 2_766 ?
C5 C4 O9 C29 -11.3(5) . . . . ?
C3 C4 O9 C29 169.1(3) . . . . ?
C7 C6 O10 C30 -90.3(3) . . . . ?
C5 C6 O10 C30 91.5(4) . . . . ?
C31 C30 O10 C6 -89.5(4) . . . . ?
C11 C10 O11 C32 -3.0(5) . . . . ?
C9 C10 O11 C32 179.3(4) . . . . ?
C11 C12 O12 C33 55.5(4) . . . . ?
C13 C12 O12 C33 -125.9(3) . . . . ?
C34 C33 O12 C12 -106.9(3) . . . . ?
C17 C16 O13 C35 -0.7(5) . . . . ?
C15 C16 O13 C35 179.5(3) . . . . ?
C17 C18 O14 C36 90.7(3) . . . . ?
C19 C18 O14 C36 -92.6(3) . . . . ?
C37 C36 O14 C18 151.7(3) . . . . ?
C23 C22 O15 C38 14.9(5) . . . . ?
C21 C22 O15 C38 -166.2(3) . . . . ?
C23 C24 O16 C39 13.2(5) . . . . ?
C1 C24 O16 C39 -167.2(3) . . . . ?
C40 C39 O16 C24 168.0(3) . . . . ?
O6 Zn2 O17 Zn1 -15.79(13) 1_655 . . 1_545 ?
O7 Zn2 O17 Zn1 -154.27(11) 2_766 . . 1_545 ?
O3 Zn2 O17 Zn1 88.70(11) . . . 1_545 ?
O8 Zn2 O17 Zn1 -107.61(12) 2_766 . . 1_545 ?
C40 Zn2 O17 Zn1 -126.98(12) 2_766 . . 1_545 ?
O6 Zn2 O17 Zn1 -131.22(11) 1_655 . . 2_766 ?
O7 Zn2 O17 Zn1 90.30(14) 2_766 . . 2_766 ?
O3 Zn2 O17 Zn1 -26.74(13) . . . 2_766 ?
O8 Zn2 O17 Zn1 136.96(13) 2_766 . . 2_766 ?
C40 Zn2 O17 Zn1 117.59(13) 2_766 . . 2_766 ?

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
O17 H1A O2 0.826(19) 2.56(4) 2.987(3) 113(3) 2_766
N1 H1B O12 0.851(19) 2.22(3) 2.969(4) 146(4) 1_565
N1 H1C O2 0.872(19) 1.86(2) 2.720(4) 169(5) .

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.063
_database_code_depnum_ccdc_archive 'CCDC 1013852'
#######################################################################
#
#                 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_Compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C60 H78 O17 Zn), 4NH4, 11H2O'
_chemical_formula_sum            'C120 H194 N4 O45 Zn2'
_chemical_formula_weight         2543.53

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           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                   11.9690(10)
_cell_length_b                   14.298(2)
_cell_length_c                   19.6730(13)
_cell_angle_alpha                88.059(4)
_cell_angle_beta                 89.676(6)
_cell_angle_gamma                83.535(5)
_cell_volume                     3343.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4493
_cell_measurement_theta_min      2.9847
_cell_measurement_theta_max      29.2180

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1362
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8789
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20073
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0784
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         25.03
_reflns_number_total             11625
_reflns_number_gt                7395
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

For C53, C54 and C55 atoms, anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
The distances of  C42...C43', C43'...C44', C43...C44, C53...C54, C54...C55, 
C58...C59 and C58'...C59' were restrained to 1.5+-0.01 Å.
The distances of N1...H1C, N1...H1D, N1...H1E and N1...H1F were restrained 
to 0.85+-0.01 Å.
The distances of N2...H2A, N2...H2B, N2...H2C and N2...H2D were restrained 
to 0.85+-0.01 Å.
The distances of H1a...H1b, H1C...H1D, H1C...H1E, H1C...H1F, H1D...H1E,
H1D...H1F, H1E...H1F, H2A...H2B, H2A...H2C, H2A...H2D, H2B...H2C, H2B...H2D,
and H2C...H2D were restrained to 1.44+-0.02 Å.
The distances of O1w...H1a and O1W...H1b were restrained to 0.87+-0.02 Å.
The distance of C17...H17 was restrained to 0.80+-0.01 Å.
The distance of Zn2...H1b was restrained to 2.20+-0.02 Å.
For C42, C43, C44, C51, C52, C53, C54 and C55 atoms, DELU restraint was used 
to make them behave similar anisotropic displacement parameters.
;

_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)+(0.0880P)²+0.1500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11625
_refine_ls_number_parameters     833
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1189
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.130
_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 0.69251(5) 0.92485(3) -0.03631(2) 0.04775(19) Uani 1 1 d D . .
C1 C 0.7927(3) 0.6299(2) 0.25625(19) 0.0353(9) Uani 1 1 d . . .
C2 C 0.6676(3) 0.6548(2) 0.2640(2) 0.0380(9) Uani 1 1 d . . .
H2 H 0.6488 0.7148 0.2390 0.046 Uiso 1 1 calc R . .
C3 C 0.6020(3) 0.5837(2) 0.2305(2) 0.0343(9) Uani 1 1 d . . .
C4 C 0.5911(3) 0.5859(2) 0.1607(2) 0.0358(9) Uani 1 1 d . . .
C5 C 0.5299(3) 0.5248(3) 0.1279(2) 0.0397(10) Uani 1 1 d . . .
H5 H 0.5237 0.5282 0.0808 0.048 Uiso 1 1 calc R . .
C6 C 0.4780(3) 0.4587(2) 0.16521(19) 0.0347(9) Uani 1 1 d . . .
C7 C 0.4871(3) 0.4524(2) 0.23618(18) 0.0301(8) Uani 1 1 d . . .
C8 C 0.4249(3) 0.3808(2) 0.27567(18) 0.0322(8) Uani 1 1 d . . .
H8 H 0.3490 0.3848 0.2565 0.039 Uiso 1 1 calc R . .
C9 C 0.4790(3) 0.2803(2) 0.26730(18) 0.0330(9) Uani 1 1 d . . .
C10 C 0.4138(3) 0.2078(3) 0.25491(18) 0.0353(9) Uani 1 1 d . . .
C11 C 0.4631(4) 0.1158(3) 0.2527(2) 0.0410(10) Uani 1 1 d . . .
H11 H 0.4191 0.0678 0.2442 0.049 Uiso 1 1 calc R . .
C12 C 0.5763(4) 0.0948(2) 0.2628(2) 0.0377(9) Uani 1 1 d . . .
C13 C 0.6454(3) 0.1645(2) 0.27426(19) 0.0361(9) Uani 1 1 d . . .
C14 C 0.7702(3) 0.1407(2) 0.28654(19) 0.0352(9) Uani 1 1 d . . .
H14 H 0.7908 0.0788 0.2673 0.042 Uiso 1 1 calc R . .
C15 C 0.8383(3) 0.2078(2) 0.24851(19) 0.0337(9) Uani 1 1 d . . .
C16 C 0.8575(3) 0.1980(3) 0.1790(2) 0.0386(10) Uani 1 1 d . . .
C18 C 0.9634(3) 0.3292(2) 0.17510(19) 0.0350(9) Uani 1 1 d . . .
C19 C 0.9522(3) 0.3410(2) 0.24431(19) 0.0335(9) Uani 1 1 d . . .
C20 C 1.0114(3) 0.4155(2) 0.27811(19) 0.0339(9) Uani 1 1 d . . .
H20 H 1.0880 0.4104 0.2597 0.041 Uiso 1 1 calc R . .
C21 C 0.9593(3) 0.5149(2) 0.26131(18) 0.0323(9) Uani 1 1 d . . .
C22 C 1.0247(3) 0.5871(3) 0.24471(18) 0.0339(9) Uani 1 1 d . . .
C23 C 0.9778(3) 0.6789(3) 0.2344(2) 0.0386(10) Uani 1 1 d . . .
H23 H 1.0232 0.7260 0.2235 0.046 Uiso 1 1 calc R . .
C24 C 0.8621(4) 0.7005(3) 0.24037(19) 0.0380(9) Uani 1 1 d . . .
C25 C 0.5502(3) 0.5143(2) 0.26655(19) 0.0326(9) Uani 1 1 d . . .
H25 H 0.5587 0.5097 0.3135 0.039 Uiso 1 1 calc R . .
C26 C 0.5927(3) 0.2565(2) 0.27627(18) 0.0320(9) Uani 1 1 d . . .
H26 H 0.6369 0.3045 0.2841 0.038 Uiso 1 1 calc R . .
C27 C 0.8873(3) 0.2800(2) 0.2791(2) 0.0346(9) Uani 1 1 d . . .
H27 H 0.8758 0.2878 0.3255 0.042 Uiso 1 1 calc R . .
C28 C 0.8449(3) 0.5399(3) 0.26571(18) 0.0348(9) Uani 1 1 d . . .
H28 H 0.7998 0.4924 0.2758 0.042 Uiso 1 1 calc R . .
C29 C 0.5746(4) 0.7275(3) 0.0936(2) 0.0425(10) Uani 1 1 d . . .
H29A H 0.5418 0.7660 0.1299 0.051 Uiso 1 1 calc R . .
H29B H 0.5140 0.7049 0.0686 0.051 Uiso 1 1 calc R . .
C30 C 0.6404(4) 0.7851(3) 0.0472(2) 0.0410(10) Uani 1 1 d . . .
C31 C 0.3903(4) 0.4081(3) 0.0663(2) 0.0516(11) Uani 1 1 d . . .
H31A H 0.3471 0.3594 0.0525 0.077 Uiso 1 1 calc R . .
H31B H 0.4589 0.4052 0.0405 0.077 Uiso 1 1 calc R . .
H31C H 0.3477 0.4685 0.0583 0.077 Uiso 1 1 calc R . .
C32 C 0.2318(4) 0.1638(3) 0.2302(2) 0.0430(10) Uani 1 1 d . . .
H32A H 0.1543 0.1910 0.2350 0.052 Uiso 1 1 calc R . .
H32B H 0.2448 0.1132 0.2643 0.052 Uiso 1 1 calc R . .
C33 C 0.2440(5) 0.1211(5) 0.1619(3) 0.0738(16) Uani 1 1 d . . .
C34 C 0.5673(5) -0.0653(3) 0.2357(4) 0.0829(19) Uani 1 1 d . . .
H34A H 0.6133 -0.1249 0.2372 0.124 Uiso 1 1 calc R . .
H34B H 0.5451 -0.0491 0.1896 0.124 Uiso 1 1 calc R . .
H34C H 0.5016 -0.0696 0.2634 0.124 Uiso 1 1 calc R . .
C35 C 0.8511(5) 0.0894(4) 0.0891(2) 0.0644(14) Uani 1 1 d . . .
H35A H 0.9222 0.0518 0.0988 0.077 Uiso 1 1 calc R . .
H35B H 0.8651 0.1398 0.0570 0.077 Uiso 1 1 calc R . .
C36 C 0.7712(5) 0.0293(3) 0.0587(2) 0.0510(12) Uani 1 1 d . . .
C37 C 1.1246(5) 0.3641(4) 0.1131(3) 0.0713(15) Uani 1 1 d . . .
H37A H 1.1526 0.4148 0.0873 0.107 Uiso 1 1 calc R . .
H37B H 1.1218 0.3113 0.0846 0.107 Uiso 1 1 calc R . .
H37C H 1.1736 0.3462 0.1509 0.107 Uiso 1 1 calc R . .
C38 C 1.2096(4) 0.6248(3) 0.2137(2) 0.0475(11) Uani 1 1 d . . .
H38A H 1.2867 0.6014 0.2250 0.057 Uiso 1 1 calc R . .
H38B H 1.1924 0.6849 0.2351 0.057 Uiso 1 1 calc R . .
C39 C 1.2014(4) 0.6408(3) 0.1385(2) 0.0519(11) Uani 1 1 d . . .
C40 C 0.8673(5) 0.8604(3) 0.2002(4) 0.0868(19) Uani 1 1 d . . .
H40A H 0.8192 0.9189 0.1983 0.130 Uiso 1 1 calc R . .
H40B H 0.8884 0.8425 0.1549 0.130 Uiso 1 1 calc R . .
H40C H 0.9336 0.8678 0.2259 0.130 Uiso 1 1 calc R . .
C41 C 0.6368(4) 0.6726(3) 0.3384(2) 0.0544(12) Uani 1 1 d . A .
H41A H 0.6472 0.6133 0.3641 0.065 Uiso 1 1 calc R . .
H41B H 0.6879 0.7135 0.3567 0.065 Uiso 1 1 calc R . .
C42 C 0.5181(5) 0.7169(4) 0.3481(4) 0.092(2) Uani 1 1 d DU . .
C43 C 0.5065(16) 0.7422(11) 0.4291(11) 0.155(6) Uani 0.688(13) 1 d PDU A 1
C44 C 0.572(2) 0.8184(18) 0.4501(9) 0.237(11) Uani 0.688(13) 1 d PDU A 1
C45 C 0.555(3) 0.8476(16) 0.5289(11) 0.247(13) Uani 0.688(13) 1 d P A 1
C43' C 0.491(2) 0.7912(13) 0.3994(8) 0.092(9) Uiso 0.312(13) 1 d PD A 2
C44' C 0.525(3) 0.747(2) 0.4672(13) 0.104(10) Uiso 0.312(13) 1 d PD A 2
C45' C 0.461(3) 0.815(2) 0.5257(16) 0.121(10) Uiso 0.312(13) 1 d P A 2
C46 C 0.4117(4) 0.3982(3) 0.35138(19) 0.0388(9) Uani 1 1 d . . .
H46A H 0.3810 0.3446 0.3729 0.047 Uiso 1 1 calc R . .
H46B H 0.4858 0.4008 0.3705 0.047 Uiso 1 1 calc R . .
C47 C 0.3384(4) 0.4860(3) 0.3696(2) 0.0418(10) Uani 1 1 d . . .
H47A H 0.2612 0.4795 0.3577 0.050 Uiso 1 1 calc R . .
H47B H 0.3616 0.5390 0.3431 0.050 Uiso 1 1 calc R . .
C48 C 0.3441(4) 0.5061(3) 0.4446(2) 0.0590(13) Uani 1 1 d . . .
H48A H 0.3296 0.4500 0.4708 0.071 Uiso 1 1 calc R . .
H48B H 0.4200 0.5188 0.4551 0.071 Uiso 1 1 calc R . .
C49 C 0.2644(5) 0.5863(4) 0.4671(3) 0.0740(16) Uani 1 1 d . . .
H49A H 0.1882 0.5731 0.4580 0.089 Uiso 1 1 calc R . .
H49B H 0.2776 0.6424 0.4405 0.089 Uiso 1 1 calc R . .
C50 C 0.2750(6) 0.6054(6) 0.5421(3) 0.110(2) Uani 1 1 d . . .
H50A H 0.2221 0.6581 0.5536 0.165 Uiso 1 1 calc R . .
H50B H 0.3499 0.6195 0.5513 0.165 Uiso 1 1 calc R . .
H50C H 0.2598 0.5508 0.5688 0.165 Uiso 1 1 calc R . .
C51 C 0.7945(4) 0.1288(3) 0.3626(2) 0.0556(12) Uani 1 1 d U . .
H51A H 0.8754 0.1219 0.3687 0.067 Uiso 1 1 calc R . .
H51B H 0.7645 0.1863 0.3841 0.067 Uiso 1 1 calc R . .
C52 C 0.7496(8) 0.0494(6) 0.3985(4) 0.122(3) Uani 1 1 d U . .
H52A H 0.7796 -0.0080 0.3768 0.147 Uiso 1 1 calc R . .
H52B H 0.6688 0.0564 0.3922 0.147 Uiso 1 1 calc R . .
C53 C 0.7736(11) 0.0367(9) 0.4749(6) 0.177(4) Uani 1 1 d DU . .
C54 C 0.7250(14) -0.0468(10) 0.5057(7) 0.223(5) Uani 1 1 d DU . .
C55 C 0.7432(17) -0.0563(13) 0.5814(8) 0.267(7) Uani 1 1 d DU . .
C56 C 1.0228(4) 0.4022(3) 0.3550(2) 0.0412(10) Uani 1 1 d . A .
H56A H 1.0518 0.4573 0.3725 0.049 Uiso 1 1 calc R . .
H56B H 0.9484 0.3994 0.3742 0.049 Uiso 1 1 calc R . .
C57 C 1.0977(4) 0.3159(3) 0.3800(2) 0.0567(12) Uani 1 1 d . . .
H57A H 1.1661 0.3107 0.3530 0.068 Uiso 1 1 calc R A 1
H57B H 1.0599 0.2608 0.3720 0.068 Uiso 1 1 calc R A 1
C58 C 1.1293(8) 0.3147(7) 0.4538(4) 0.085(3) Uani 0.688(13) 1 d PD A 1
C59 C 1.0318(10) 0.3152(14) 0.5014(5) 0.139(6) Uani 0.688(13) 1 d PD A 1
C60 C 1.0544(17) 0.2967(15) 0.5781(7) 0.156(7) Uani 0.688(13) 1 d P A 1
C58' C 1.059(2) 0.2783(13) 0.4569(10) 0.073(6) Uiso 0.312(13) 1 d PD A 2
C59' C 1.090(3) 0.3497(16) 0.5054(13) 0.092(9) Uiso 0.312(13) 1 d PD A 2
C60' C 1.075(2) 0.3367(18) 0.5750(17) 0.078(8) Uiso 0.312(13) 1 d P A 2
O1 O 0.7404(3) 0.7663(2) 0.03900(16) 0.0607(9) Uani 1 1 d . . .
O2 O 0.5831(3) 0.85538(19) 0.01671(14) 0.0522(8) Uani 1 1 d . . .
O3 O 0.3028(4) 0.1578(3) 0.11853(18) 0.0849(12) Uani 1 1 d . . .
O4 O 0.1932(4) 0.0503(4) 0.1531(3) 0.132(2) Uani 1 1 d . . .
O5 O 0.6740(3) 0.0327(2) 0.07727(17) 0.0651(9) Uani 1 1 d . . .
O6 O 0.8126(3) -0.0207(2) 0.01083(16) 0.0615(9) Uani 1 1 d . . .
O7 O 1.1363(3) 0.5971(3) 0.10607(16) 0.0696(10) Uani 1 1 d . . .
O8 O 1.2618(3) 0.6982(3) 0.11332(19) 0.0811(11) Uani 1 1 d . . .
O9 O 0.6460(2) 0.64938(18) 0.12197(14) 0.0457(7) Uani 1 1 d . . .
O10 O 0.4159(2) 0.39529(19) 0.13667(13) 0.0456(7) Uani 1 1 d . . .
O11 O 0.3013(2) 0.23321(17) 0.24551(14) 0.0417(7) Uani 1 1 d . . .
O12 O 0.6292(2) 0.00488(17) 0.26077(16) 0.0513(8) Uani 1 1 d . . .
O13 O 0.8056(3) 0.1278(2) 0.14961(14) 0.0530(8) Uani 1 1 d . . .
O14 O 1.0178(2) 0.39328(18) 0.13675(14) 0.0454(7) Uani 1 1 d . . .
O15 O 1.1383(2) 0.56100(18) 0.24201(14) 0.0458(7) Uani 1 1 d . . .
O16 O 0.8095(3) 0.78975(17) 0.23197(17) 0.0550(8) Uani 1 1 d . . .
O2W O 1.1480(4) 0.5613(3) -0.02475(18) 0.0827(11) Uani 1 1 d . . .
O3W O 1.1023(7) 0.8780(5) 0.0884(4) 0.180(3) Uani 1 1 d . . .
O4W O 1.3323(3) 0.6778(3) -0.01819(19) 0.0888(12) Uani 1 1 d . . .
O5W O 0.5591(3) 0.2028(3) 0.10810(19) 0.0814(11) Uani 1 1 d . . .
O6W O 0.6549(4) 1.1557(3) -0.1732(2) 0.1094(16) Uani 1 1 d . . .
O7W O 0.8364(17) 1.0974(10) -0.2530(10) 0.225(8) Uani 0.50 1 d P . .
O1W O 0.5909(3) 1.0333(2) -0.07713(16) 0.0656(9) Uani 1 1 d D . .
H1A H 0.579(4) 1.058(2) -0.0397(11) 0.098 Uiso 1 1 d D . .
H1B H 0.620(5) 1.070(3) -0.1072(19) 0.098 Uiso 1 1 d D . .
N1 N 0.9800(5) 0.7690(4) 0.0215(3) 0.0981(17) Uani 1 1 d D . .
H1D H 0.978(5) 0.772(4) -0.0222(6) 0.147 Uiso 1 1 d D . .
H1C H 1.005(5) 0.819(2) 0.036(3) 0.147 Uiso 1 1 d D . .
H1E H 1.027(4) 0.722(3) 0.035(3) 0.147 Uiso 1 1 d D . .
H1F H 0.914(2) 0.766(4) 0.039(3) 0.147 Uiso 1 1 d D . .
N2 N 1.1096(4) 0.3984(3) -0.0909(2) 0.0709(13) Uani 1 1 d D . .
H2A H 1.058(3) 0.368(3) -0.073(2) 0.106 Uiso 1 1 d D . .
H2C H 1.103(5) 0.410(4) -0.1336(7) 0.106 Uiso 1 1 d D . .
H2B H 1.125(4) 0.446(2) -0.069(2) 0.106 Uiso 1 1 d D . .
H2D H 1.166(3) 0.363(3) -0.105(3) 0.106 Uiso 1 1 d D . .
C17 C 0.9193(4) 0.2571(3) 0.1427(2) 0.0439(10) Uani 1 1 d D . .
H17 H 0.930(4) 0.249(3) 0.1026(8) 0.053 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.962(3) 1_565 ?
Zn1 O2 1.999(3) . ?
Zn1 O1W 2.008(3) . ?
Zn1 O3 2.032(4) 2_665 ?
C1 C28 1.373(5) . ?
C1 C24 1.404(5) . ?
C1 C2 1.507(6) . ?
C2 C3 1.521(5) . ?
C2 C41 1.530(6) . ?
C2 H2 0.9800 . ?
C3 C4 1.379(5) . ?
C3 C25 1.399(5) . ?
C4 C5 1.380(5) . ?
C4 O9 1.386(4) . ?
C5 C6 1.377(5) . ?
C5 H5 0.9300 . ?
C6 O10 1.371(4) . ?
C6 C7 1.400(5) . ?
C7 C25 1.380(5) . ?
C7 C8 1.521(5) . ?
C8 C9 1.522(5) . ?
C8 C46 1.523(5) . ?
C8 H8 0.9800 . ?
C9 C26 1.376(5) . ?
C9 C10 1.395(5) . ?
C10 O11 1.367(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.368(6) . ?
C11 H11 0.9300 . ?
C12 O12 1.369(5) . ?
C12 C13 1.390(5) . ?
C13 C26 1.395(5) . ?
C13 C14 1.513(6) . ?
C14 C15 1.506(5) . ?
C14 C51 1.526(6) . ?
C14 H14 0.9800 . ?
C15 C16 1.394(5) . ?
C15 C27 1.398(5) . ?
C16 C17 1.366(6) . ?
C16 O13 1.383(4) . ?
C18 O14 1.384(4) . ?
C18 C19 1.381(5) . ?
C18 C17 1.385(6) . ?
C19 C27 1.393(5) . ?
C19 C20 1.518(5) . ?
C20 C21 1.513(5) . ?
C20 C56 1.523(5) . ?
C20 H20 0.9800 . ?
C21 C28 1.379(5) . ?
C21 C22 1.393(5) . ?
C22 O15 1.370(5) . ?
C22 C23 1.377(5) . ?
C23 C24 1.390(6) . ?
C23 H23 0.9300 . ?
C24 O16 1.363(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O9 1.427(5) . ?
C29 C30 1.490(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O1 1.207(5) . ?
C30 O2 1.284(5) . ?
C31 O10 1.421(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O11 1.407(4) . ?
C32 C33 1.494(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O3 1.243(7) . ?
C33 O4 1.255(7) . ?
C34 O12 1.415(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O13 1.408(5) . ?
C35 C36 1.496(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O5 1.214(6) . ?
C36 O6 1.267(5) . ?
C37 O14 1.382(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O15 1.416(5) . ?
C38 C39 1.493(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O7 1.243(5) . ?
C39 O8 1.242(5) . ?
C40 O16 1.414(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.502(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43' 1.497(10) . ?
C42 C43 1.65(2) . ?
C43 C44 1.483(10) . ?
C44 C45 1.62(3) . ?
C43' C44' 1.498(10) . ?
C44' C45' 1.66(5) . ?
C46 C47 1.501(6) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.517(6) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49 1.484(7) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.518(8) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.468(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.533(12) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.495(9) . ?
C54 C55 1.506(9) . ?
C56 C57 1.511(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.501(9) . ?
C57 C58' 1.67(2) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.491(9) . ?
C59 C60 1.544(17) . ?
C58' C59' 1.500(10) . ?
C59' C60' 1.39(4) . ?
O3 Zn1 2.032(4) 2_665 ?
O6 Zn1 1.962(3) 1_545 ?
O1W H1A 0.834(19) . ?
O1W H1B 0.873(19) . ?
N1 H1D 0.860(10) . ?
N1 H1C 0.873(10) . ?
N1 H1E 0.866(10) . ?
N1 H1F 0.859(10) . ?
N2 H2A 0.853(9) . ?
N2 H2C 0.853(10) . ?
N2 H2B 0.853(9) . ?
N2 H2D 0.852(10) . ?
C17 H17 0.808(10) . ?

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
O6 Zn1 O2 120.08(13) 1_565 . ?
O6 Zn1 O1W 106.63(14) 1_565 . ?
O2 Zn1 O1W 101.45(14) . . ?
O6 Zn1 O3 131.05(17) 1_565 2_665 ?
O2 Zn1 O3 95.58(16) . 2_665 ?
O1W Zn1 O3 96.65(14) . 2_665 ?
C28 C1 C24 116.8(4) . . ?
C28 C1 C2 123.0(3) . . ?
C24 C1 C2 120.2(3) . . ?
C1 C2 C3 111.7(3) . . ?
C1 C2 C41 110.7(3) . . ?
C3 C2 C41 114.8(3) . . ?
C1 C2 H2 106.4 . . ?
C3 C2 H2 106.4 . . ?
C41 C2 H2 106.4 . . ?
C4 C3 C25 116.5(3) . . ?
C4 C3 C2 119.7(3) . . ?
C25 C3 C2 123.8(3) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 O9 118.7(3) . . ?
C3 C4 O9 119.2(3) . . ?
C6 C5 C4 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
O10 C6 C5 123.5(3) . . ?
O10 C6 C7 115.8(3) . . ?
C5 C6 C7 120.7(3) . . ?
C25 C7 C6 117.3(3) . . ?
C25 C7 C8 123.6(3) . . ?
C6 C7 C8 119.0(3) . . ?
C9 C8 C46 108.3(3) . . ?
C9 C8 C7 112.3(3) . . ?
C46 C8 C7 114.6(3) . . ?
C9 C8 H8 107.1 . . ?
C46 C8 H8 107.1 . . ?
C7 C8 H8 107.1 . . ?
C26 C9 C10 117.5(3) . . ?
C26 C9 C8 121.3(3) . . ?
C10 C9 C8 121.0(4) . . ?
O11 C10 C9 116.5(3) . . ?
O11 C10 C11 123.2(3) . . ?
C9 C10 C11 120.3(4) . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
O12 C12 C11 122.6(3) . . ?
O12 C12 C13 115.7(4) . . ?
C11 C12 C13 121.6(3) . . ?
C12 C13 C26 116.4(4) . . ?
C12 C13 C14 121.4(3) . . ?
C26 C13 C14 122.2(3) . . ?
C15 C14 C13 112.0(3) . . ?
C15 C14 C51 115.0(3) . . ?
C13 C14 C51 110.5(3) . . ?
C15 C14 H14 106.2 . . ?
C13 C14 H14 106.2 . . ?
C51 C14 H14 106.2 . . ?
C16 C15 C27 116.5(3) . . ?
C16 C15 C14 119.7(3) . . ?
C27 C15 C14 123.8(3) . . ?
C17 C16 O13 123.0(4) . . ?
C17 C16 C15 121.6(3) . . ?
O13 C16 C15 115.4(3) . . ?
O14 C18 C19 118.7(3) . . ?
O14 C18 C17 119.0(3) . . ?
C19 C18 C17 122.3(3) . . ?
C18 C19 C27 116.0(3) . . ?
C18 C19 C20 119.9(3) . . ?
C27 C19 C20 124.0(3) . . ?
C21 C20 C19 113.3(3) . . ?
C21 C20 C56 109.0(3) . . ?
C19 C20 C56 114.5(3) . . ?
C21 C20 H20 106.5 . . ?
C19 C20 H20 106.5 . . ?
C56 C20 H20 106.5 . . ?
C28 C21 C22 116.5(3) . . ?
C28 C21 C20 121.6(3) . . ?
C22 C21 C20 121.8(3) . . ?
O15 C22 C23 122.7(3) . . ?
O15 C22 C21 115.5(3) . . ?
C23 C22 C21 121.8(4) . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
O16 C24 C23 122.9(3) . . ?
O16 C24 C1 116.2(4) . . ?
C23 C24 C1 120.8(3) . . ?
C7 C25 C3 123.6(4) . . ?
C7 C25 H25 118.2 . . ?
C3 C25 H25 118.2 . . ?
C9 C26 C13 123.7(3) . . ?
C9 C26 H26 118.1 . . ?
C13 C26 H26 118.1 . . ?
C19 C27 C15 123.9(4) . . ?
C19 C27 H27 118.1 . . ?
C15 C27 H27 118.1 . . ?
C1 C28 C21 124.7(3) . . ?
C1 C28 H28 117.6 . . ?
C21 C28 H28 117.6 . . ?
O9 C29 C30 110.0(4) . . ?
O9 C29 H29A 109.7 . . ?
C30 C29 H29A 109.7 . . ?
O9 C29 H29B 109.7 . . ?
C30 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
O1 C30 O2 122.8(4) . . ?
O1 C30 C29 122.0(4) . . ?
O2 C30 C29 115.2(4) . . ?
O10 C31 H31A 109.5 . . ?
O10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O11 C32 C33 118.1(4) . . ?
O11 C32 H32A 107.8 . . ?
C33 C32 H32A 107.8 . . ?
O11 C32 H32B 107.8 . . ?
C33 C32 H32B 107.8 . . ?
H32A C32 H32B 107.1 . . ?
O3 C33 O4 125.2(5) . . ?
O3 C33 C32 118.2(5) . . ?
O4 C33 C32 116.7(6) . . ?
O12 C34 H34A 109.5 . . ?
O12 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O12 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O13 C35 C36 110.0(4) . . ?
O13 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
O13 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
O5 C36 O6 124.1(4) . . ?
O5 C36 C35 121.6(4) . . ?
O6 C36 C35 114.2(5) . . ?
O14 C37 H37A 109.5 . . ?
O14 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O14 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O15 C38 C39 115.3(3) . . ?
O15 C38 H38A 108.4 . . ?
C39 C38 H38A 108.4 . . ?
O15 C38 H38B 108.4 . . ?
C39 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
O7 C39 O8 125.3(5) . . ?
O7 C39 C38 118.9(4) . . ?
O8 C39 C38 115.8(4) . . ?
O16 C40 H40A 109.5 . . ?
O16 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O16 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C2 113.6(4) . . ?
C42 C41 H41A 108.8 . . ?
C2 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C2 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C43' C42 C41 120.9(11) . . ?
C43' C42 C43 32.9(8) . . ?
C41 C42 C43 106.1(9) . . ?
C44 C43 C42 114.9(14) . . ?
C43 C44 C45 114.9(19) . . ?
C44' C43' C42 106.5(19) . . ?
C43' C44' C45' 107(2) . . ?
C47 C46 C8 115.8(3) . . ?
C47 C46 H46A 108.3 . . ?
C8 C46 H46A 108.3 . . ?
C47 C46 H46B 108.3 . . ?
C8 C46 H46B 108.3 . . ?
H46A C46 H46B 107.4 . . ?
C46 C47 C48 112.5(4) . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47B 109.1 . . ?
C48 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C49 C48 C47 114.9(4) . . ?
C49 C48 H48A 108.5 . . ?
C47 C48 H48A 108.5 . . ?
C49 C48 H48B 108.5 . . ?
C47 C48 H48B 108.5 . . ?
H48A C48 H48B 107.5 . . ?
C48 C49 C50 113.1(5) . . ?
C48 C49 H49A 109.0 . . ?
C50 C49 H49A 109.0 . . ?
C48 C49 H49B 109.0 . . ?
C50 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C14 116.6(5) . . ?
C52 C51 H51A 108.1 . . ?
C14 C51 H51A 108.1 . . ?
C52 C51 H51B 108.1 . . ?
C14 C51 H51B 108.1 . . ?
H51A C51 H51B 107.3 . . ?
C51 C52 C53 117.1(7) . . ?
C51 C52 H52A 108.0 . . ?
C53 C52 H52A 108.0 . . ?
C51 C52 H52B 108.0 . . ?
C53 C52 H52B 108.0 . . ?
H52A C52 H52B 107.3 . . ?
C54 C53 C52 112.3(9) . . ?
C53 C54 C55 112.2(12) . . ?
C57 C56 C20 115.9(3) . . ?
C57 C56 H56A 108.3 . . ?
C20 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C20 C56 H56B 108.3 . . ?
H56A C56 H56B 107.4 . . ?
C56 C57 C58 115.2(5) . . ?
C56 C57 C58' 111.7(8) . . ?
C58 C57 C58' 37.9(6) . . ?
C56 C57 H57A 108.5 . . ?
C58 C57 H57A 108.5 . . ?
C58' C57 H57A 136.5 . . ?
C56 C57 H57B 108.5 . . ?
C58 C57 H57B 108.5 . . ?
C58' C57 H57B 74.8 . . ?
H57A C57 H57B 107.5 . . ?
C59 C58 C57 114.1(9) . . ?
C58 C59 C60 119.0(11) . . ?
C59' C58' C57 105.7(18) . . ?
C60' C59' C58' 121(2) . . ?
C30 O2 Zn1 106.8(3) . . ?
C33 O3 Zn1 106.3(4) . 2_665 ?
C36 O6 Zn1 109.8(3) . 1_545 ?
C4 O9 C29 114.8(3) . . ?
C6 O10 C31 117.5(3) . . ?
C10 O11 C32 119.2(3) . . ?
C12 O12 C34 117.6(3) . . ?
C16 O13 C35 118.6(3) . . ?
C37 O14 C18 117.8(3) . . ?
C22 O15 C38 119.5(3) . . ?
C24 O16 C40 119.7(4) . . ?
Zn1 O1W H1A 93.2(16) . . ?
Zn1 O1W H1B 118(4) . . ?
H1A O1W H1B 113(3) . . ?
H1D N1 H1C 110(2) . . ?
H1D N1 H1E 110(2) . . ?
H1C N1 H1E 106(2) . . ?
H1D N1 H1F 111(2) . . ?
H1C N1 H1F 108(2) . . ?
H1E N1 H1F 111(2) . . ?
H2A N2 H2C 115(3) . . ?
H2A N2 H2B 115(2) . . ?
H2C N2 H2B 113(2) . . ?
H2A N2 H2D 113(2) . . ?
H2C N2 H2D 81(5) . . ?
H2B N2 H2D 115(2) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 119(3) . . ?
C18 C17 H17 121(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 C1 C2 C3 -43.8(5) . . . . ?
C24 C1 C2 C3 137.9(4) . . . . ?
C28 C1 C2 C41 85.4(4) . . . . ?
C24 C1 C2 C41 -92.9(4) . . . . ?
C1 C2 C3 C4 -76.2(4) . . . . ?
C41 C2 C3 C4 156.7(4) . . . . ?
C1 C2 C3 C25 103.9(4) . . . . ?
C41 C2 C3 C25 -23.2(6) . . . . ?
C25 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C5 -178.2(4) . . . . ?
C25 C3 C4 O9 -176.3(3) . . . . ?
C2 C3 C4 O9 3.8(5) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
O9 C4 C5 C6 177.6(4) . . . . ?
C4 C5 C6 O10 -179.8(4) . . . . ?
C4 C5 C6 C7 -0.3(6) . . . . ?
O10 C6 C7 C25 179.2(3) . . . . ?
C5 C6 C7 C25 -0.4(6) . . . . ?
O10 C6 C7 C8 -2.7(5) . . . . ?
C5 C6 C7 C8 177.7(4) . . . . ?
C25 C7 C8 C9 -109.2(4) . . . . ?
C6 C7 C8 C9 72.8(4) . . . . ?
C25 C7 C8 C46 15.0(5) . . . . ?
C6 C7 C8 C46 -163.0(3) . . . . ?
C46 C8 C9 C26 -78.3(4) . . . . ?
C7 C8 C9 C26 49.4(5) . . . . ?
C46 C8 C9 C10 97.2(4) . . . . ?
C7 C8 C9 C10 -135.2(3) . . . . ?
C26 C9 C10 O11 -179.4(3) . . . . ?
C8 C9 C10 O11 5.0(5) . . . . ?
C26 C9 C10 C11 0.7(5) . . . . ?
C8 C9 C10 C11 -175.0(3) . . . . ?
O11 C10 C11 C12 -179.7(3) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C11 C12 O12 -179.7(4) . . . . ?
C10 C11 C12 C13 -1.2(6) . . . . ?
O12 C12 C13 C26 179.8(3) . . . . ?
C11 C12 C13 C26 1.3(5) . . . . ?
O12 C12 C13 C14 -2.4(5) . . . . ?
C11 C12 C13 C14 179.0(4) . . . . ?
C12 C13 C14 C15 137.2(4) . . . . ?
C26 C13 C14 C15 -45.2(5) . . . . ?
C12 C13 C14 C51 -93.2(4) . . . . ?
C26 C13 C14 C51 84.4(4) . . . . ?
C13 C14 C15 C16 -77.8(5) . . . . ?
C51 C14 C15 C16 155.0(4) . . . . ?
C13 C14 C15 C27 103.7(4) . . . . ?
C51 C14 C15 C27 -23.5(6) . . . . ?
C27 C15 C16 C17 -1.2(6) . . . . ?
C14 C15 C16 C17 -179.7(4) . . . . ?
C27 C15 C16 O13 -178.2(3) . . . . ?
C14 C15 C16 O13 3.2(5) . . . . ?
O14 C18 C19 C27 173.9(3) . . . . ?
C17 C18 C19 C27 -4.2(6) . . . . ?
O14 C18 C19 C20 -7.5(5) . . . . ?
C17 C18 C19 C20 174.3(4) . . . . ?
C18 C19 C20 C21 72.0(5) . . . . ?
C27 C19 C20 C21 -109.5(4) . . . . ?
C18 C19 C20 C56 -162.1(4) . . . . ?
C27 C19 C20 C56 16.4(5) . . . . ?
C19 C20 C21 C28 48.1(5) . . . . ?
C56 C20 C21 C28 -80.6(4) . . . . ?
C19 C20 C21 C22 -135.9(4) . . . . ?
C56 C20 C21 C22 95.3(4) . . . . ?
C28 C21 C22 O15 178.7(3) . . . . ?
C20 C21 C22 O15 2.5(5) . . . . ?
C28 C21 C22 C23 1.1(5) . . . . ?
C20 C21 C22 C23 -175.1(3) . . . . ?
O15 C22 C23 C24 -177.7(3) . . . . ?
C21 C22 C23 C24 -0.2(6) . . . . ?
C22 C23 C24 O16 179.0(4) . . . . ?
C22 C23 C24 C1 -0.5(6) . . . . ?
C28 C1 C24 O16 -179.2(3) . . . . ?
C2 C1 C24 O16 -0.8(5) . . . . ?
C28 C1 C24 C23 0.3(6) . . . . ?
C2 C1 C24 C23 178.7(3) . . . . ?
C6 C7 C25 C3 1.9(6) . . . . ?
C8 C7 C25 C3 -176.2(4) . . . . ?
C4 C3 C25 C7 -2.5(6) . . . . ?
C2 C3 C25 C7 177.4(4) . . . . ?
C10 C9 C26 C13 -0.6(5) . . . . ?
C8 C9 C26 C13 175.0(3) . . . . ?
C12 C13 C26 C9 -0.3(5) . . . . ?
C14 C13 C26 C9 -178.1(3) . . . . ?
C18 C19 C27 C15 2.4(6) . . . . ?
C20 C19 C27 C15 -176.1(4) . . . . ?
C16 C15 C27 C19 0.2(6) . . . . ?
C14 C15 C27 C19 178.7(4) . . . . ?
C24 C1 C28 C21 0.6(6) . . . . ?
C2 C1 C28 C21 -177.7(3) . . . . ?
C22 C21 C28 C1 -1.3(5) . . . . ?
C20 C21 C28 C1 174.9(3) . . . . ?
O9 C29 C30 O1 -2.5(5) . . . . ?
O9 C29 C30 O2 177.4(3) . . . . ?
O11 C32 C33 O3 -10.1(7) . . . . ?
O11 C32 C33 O4 170.0(5) . . . . ?
O13 C35 C36 O5 14.4(7) . . . . ?
O13 C35 C36 O6 -168.6(4) . . . . ?
O15 C38 C39 O7 -1.5(6) . . . . ?
O15 C38 C39 O8 178.5(4) . . . . ?
C1 C2 C41 C42 168.0(4) . . . . ?
C3 C2 C41 C42 -64.4(5) . . . . ?
C2 C41 C42 C43' -141.0(11) . . . . ?
C2 C41 C42 C43 -173.2(7) . . . . ?
C43' C42 C43 C44 -54(2) . . . . ?
C41 C42 C43 C44 68.6(19) . . . . ?
C42 C43 C44 C45 176.5(16) . . . . ?
C41 C42 C43' C44' -60(2) . . . . ?
C43 C42 C43' C44' 10(2) . . . . ?
C42 C43' C44' C45' -162.5(19) . . . . ?
C9 C8 C46 C47 -167.7(3) . . . . ?
C7 C8 C46 C47 66.1(5) . . . . ?
C8 C46 C47 C48 -171.0(4) . . . . ?
C46 C47 C48 C49 -173.8(4) . . . . ?
C47 C48 C49 C50 -178.6(5) . . . . ?
C15 C14 C51 C52 -166.7(5) . . . . ?
C13 C14 C51 C52 65.4(6) . . . . ?
C14 C51 C52 C53 180.0(8) . . . . ?
C51 C52 C53 C54 -179.3(10) . . . . ?
C52 C53 C54 C55 -176.9(13) . . . . ?
C21 C20 C56 C57 -165.9(3) . . . . ?
C19 C20 C56 C57 66.0(5) . . . . ?
C20 C56 C57 C58 166.7(6) . . . . ?
C20 C56 C57 C58' -152.0(7) . . . . ?
C56 C57 C58 C59 62.5(12) . . . . ?
C58' C57 C58 C59 -31.0(14) . . . . ?
C57 C58 C59 C60 169.4(14) . . . . ?
C56 C57 C58' C59' -71.3(19) . . . . ?
C58 C57 C58' C59' 32.3(14) . . . . ?
C57 C58' C59' C60' -176(2) . . . . ?
O1 C30 O2 Zn1 -4.1(4) . . . . ?
C29 C30 O2 Zn1 176.0(3) . . . . ?
O6 Zn1 O2 C30 -61.0(3) 1_565 . . . ?
O1W Zn1 O2 C30 -178.0(2) . . . . ?
O3 Zn1 O2 C30 84.0(2) 2_665 . . . ?
O4 C33 O3 Zn1 -4.0(7) . . . 2_665 ?
C32 C33 O3 Zn1 176.1(4) . . . 2_665 ?
O5 C36 O6 Zn1 8.4(6) . . . 1_545 ?
C35 C36 O6 Zn1 -168.4(3) . . . 1_545 ?
C5 C4 O9 C29 75.4(5) . . . . ?
C3 C4 O9 C29 -106.6(4) . . . . ?
C30 C29 O9 C4 -173.9(3) . . . . ?
C5 C6 O10 C31 -9.7(6) . . . . ?
C7 C6 O10 C31 170.8(4) . . . . ?
C9 C10 O11 C32 177.5(3) . . . . ?
C11 C10 O11 C32 -2.6(5) . . . . ?
C33 C32 O11 C10 -69.8(5) . . . . ?
C11 C12 O12 C34 11.2(6) . . . . ?
C13 C12 O12 C34 -167.4(4) . . . . ?
C17 C16 O13 C35 26.5(6) . . . . ?
C15 C16 O13 C35 -156.5(4) . . . . ?
C36 C35 O13 C16 -169.0(4) . . . . ?
C19 C18 O14 C37 106.8(5) . . . . ?
C17 C18 O14 C37 -75.0(5) . . . . ?
C23 C22 O15 C38 -13.9(5) . . . . ?
C21 C22 O15 C38 168.5(3) . . . . ?
C39 C38 O15 C22 -71.0(5) . . . . ?
C23 C24 O16 C40 15.9(6) . . . . ?
C1 C24 O16 C40 -164.7(5) . . . . ?
O13 C16 C17 C18 176.3(4) . . . . ?
C15 C16 C17 C18 -0.6(7) . . . . ?
O14 C18 C17 C16 -174.7(4) . . . . ?
C19 C18 C17 C16 3.4(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
O1W H1A O2 0.834(19) 2.23(3) 2.763(5) 122(3) 2_675
O1W H1B O6W 0.873(19) 1.83(2) 2.699(5) 170(6) .
N1 H1C O3W 0.873(10) 1.84(3) 2.641(8) 152(6) .
N1 H1F O1 0.859(10) 2.08(3) 2.891(7) 157(6) .
N2 H2A O7 0.853(9) 2.42(5) 2.953(6) 122(4) 2_765
N2 H2B O2W 0.853(9) 1.941(12) 2.791(6) 174(5) .
N2 H2D O1 0.852(10) 2.39(5) 2.952(6) 124(5) 2_765

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 1013853'
#######################################################################
#
#                 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.
#
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#  fide research purposes only. It may contain copyright material
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data_Compound-3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H92 Cd2 N2 O19, H2O'
_chemical_formula_sum            'C66 H94 Cd2 N2 O20'
_chemical_formula_weight         1460.23

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'
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'
N N 0.0061 0.0033 '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                   11.9388(14)
_cell_length_b                   15.036(2)
_cell_length_c                   20.9814(12)
_cell_angle_alpha                84.880(6)
_cell_angle_beta                 80.637(4)
_cell_angle_gamma                71.171(3)
_cell_volume                     3514.6(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4493
_cell_measurement_theta_min      0.95342
_cell_measurement_theta_max      1.00000

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1520
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_process_details   
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21788
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.1046
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         25.03
_reflns_number_total             12125
_reflns_number_gt                8091
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_cell_refinement       
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction        
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.

For C17, C31, C65 and O11 atoms, anisotropic displacement ellipsoids were rather 
elongated which led us to use the ISOR restraint.
The distances of C48...C49' and C49'...C50' were restrained to 1.5+-0.01 Å.
The distance of C48...C50' was restrained to 2.2+-0.01 Å.
The distance of O11'...C31' was restrained to 1.45+-0.02 Å.
The distances of O1w...H1a and O1W...H1b were restrained to 0.87+-0.02 Å.
The distance of H1a...H1b was restrained to 1.44+-0.02 Å.
For C43, C44, C49, C50, C54, C55, C59, C60, C63, C64, N1 and O10 atoms, DELU 
restraint was used to make them behave similar anisotropic displacement parameters.
;

_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)+(0.0580P)²+12.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12125
_refine_ls_number_parameters     846
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1744
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.115
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.43673(5) 0.08562(4) 0.55384(3) 0.03367(18) Uani 1 1 d . . .
Cd2 Cd -0.07155(6) 0.76594(5) 0.34226(4) 0.0536(2) Uani 1 1 d . . .
C1 C 0.6420(7) 0.2987(5) 0.2840(4) 0.0346(19) Uani 1 1 d . A .
C2 C 0.5585(7) 0.3707(5) 0.2412(4) 0.0365(19) Uani 1 1 d . . .
H2 H 0.4764 0.3754 0.2604 0.044 Uiso 1 1 calc R . .
C3 C 0.5696(7) 0.4690(6) 0.2408(4) 0.041(2) Uani 1 1 d . A .
C4 C 0.4670(7) 0.5461(6) 0.2489(5) 0.045(2) Uani 1 1 d . . .
C5 C 0.4774(8) 0.6344(6) 0.2452(5) 0.060(3) Uani 1 1 d . A .
H5 H 0.4088 0.6860 0.2517 0.072 Uiso 1 1 calc R . .
C6 C 0.5861(8) 0.6482(6) 0.2323(5) 0.053(2) Uani 1 1 d . . .
C7 C 0.6909(7) 0.5735(6) 0.2218(4) 0.043(2) Uani 1 1 d . A .
C8 C 0.8113(7) 0.5913(6) 0.2054(4) 0.043(2) Uani 1 1 d . . .
H8 H 0.7977 0.6559 0.2173 0.052 Uiso 1 1 calc R A .
C9 C 0.9067(7) 0.5288(5) 0.2437(4) 0.0352(19) Uani 1 1 d . A .
C10 C 0.9189(7) 0.5575(5) 0.3016(4) 0.0358(19) Uani 1 1 d . . .
C11 C 1.0083(8) 0.5086(5) 0.3382(4) 0.042(2) Uani 1 1 d . A .
H11 H 1.0124 0.5311 0.3773 0.051 Uiso 1 1 calc R . .
C12 C 1.0901(7) 0.4266(5) 0.3157(4) 0.035(2) Uani 1 1 d . . .
C13 C 1.0851(7) 0.3922(5) 0.2557(4) 0.0343(19) Uani 1 1 d . A .
C14 C 1.1812(6) 0.3022(6) 0.2301(4) 0.0334(18) Uani 1 1 d . . .
H14 H 1.2574 0.3050 0.2401 0.040 Uiso 1 1 calc R A .
C15 C 1.1641(6) 0.2161(5) 0.2628(4) 0.0331(18) Uani 1 1 d . A .
C16 C 1.2546(7) 0.1455(5) 0.2903(4) 0.0355(19) Uani 1 1 d . . .
C17 C 1.2385(7) 0.0645(5) 0.3187(4) 0.040(2) Uani 1 1 d U A .
H17 H 1.2966 0.0226 0.3409 0.048 Uiso 1 1 calc R . .
C18 C 1.1319(7) 0.0455(5) 0.3136(4) 0.039(2) Uani 1 1 d . . .
C19 C 1.0411(7) 0.1109(5) 0.2846(4) 0.0316(18) Uani 1 1 d . A .
C20 C 0.9303(7) 0.0885(5) 0.2715(4) 0.0349(19) Uani 1 1 d . . .
H20 H 0.9308 0.0285 0.2942 0.042 Uiso 1 1 calc R A .
C21 C 0.8167(7) 0.1622(5) 0.2981(4) 0.0347(19) Uani 1 1 d . A .
C22 C 0.7791(7) 0.1645(5) 0.3640(4) 0.0336(19) Uani 1 1 d . . .
C23 C 0.6763(7) 0.2331(5) 0.3912(4) 0.0372(19) Uani 1 1 d . A .
H23 H 0.6523 0.2331 0.4357 0.045 Uiso 1 1 calc R . .
C24 C 0.6107(7) 0.3011(5) 0.3506(4) 0.0364(19) Uani 1 1 d . . .
C25 C 0.6790(7) 0.4853(5) 0.2283(4) 0.0358(19) Uani 1 1 d . . .
H25 H 0.7480 0.4337 0.2241 0.043 Uiso 1 1 calc R A .
C26 C 0.9919(7) 0.4442(5) 0.2230(4) 0.0337(18) Uani 1 1 d . . .
H26 H 0.9853 0.4214 0.1844 0.040 Uiso 1 1 calc R A .
C27 C 1.0589(7) 0.1936(5) 0.2614(4) 0.0335(18) Uani 1 1 d . . .
H27 H 0.9971 0.2383 0.2433 0.040 Uiso 1 1 calc R A .
C28 C 0.7449(7) 0.2288(5) 0.2590(4) 0.0357(19) Uani 1 1 d . . .
H28 H 0.7664 0.2265 0.2144 0.043 Uiso 1 1 calc R A .
C29 C 0.2565(8) 0.5943(7) 0.2389(6) 0.065(3) Uani 1 1 d . . .
H29A H 0.2118 0.5603 0.2220 0.078 Uiso 1 1 calc R . .
H29B H 0.2824 0.6327 0.2037 0.078 Uiso 1 1 calc R . .
C30 C 0.1751(9) 0.6576(7) 0.2901(6) 0.059(3) Uani 1 1 d . . .
C31 C 0.5029(15) 0.8151(10) 0.2586(9) 0.074(4) Uani 0.776(15) 1 d PU A 1
C31' C 0.499(3) 0.819(2) 0.2220(18) 0.026(9) Uiso 0.224(15) 1 d PD A 2
C32 C 0.7432(8) 0.6428(6) 0.3705(5) 0.052(2) Uani 1 1 d . . .
H32A H 0.7685 0.5998 0.4065 0.063 Uiso 1 1 calc R A .
H32B H 0.6903 0.6206 0.3502 0.063 Uiso 1 1 calc R . .
C33 C 0.6773(8) 0.7413(6) 0.3949(5) 0.048(2) Uani 1 1 d . . .
C34 C 1.2106(9) 0.4138(7) 0.3981(5) 0.061(3) Uani 1 1 d . . .
H34A H 1.2787 0.3705 0.4150 0.091 Uiso 1 1 calc R A .
H34B H 1.1426 0.4269 0.4314 0.091 Uiso 1 1 calc R . .
H34C H 1.2273 0.4712 0.3835 0.091 Uiso 1 1 calc R . .
C35 C 1.3896(8) 0.1800(6) 0.3463(5) 0.054(3) Uani 1 1 d . . .
H35A H 1.3160 0.2197 0.3695 0.064 Uiso 1 1 calc R A .
H35B H 1.4443 0.2167 0.3369 0.064 Uiso 1 1 calc R . .
C36 C 1.4426(8) 0.0980(7) 0.3909(5) 0.043(2) Uani 1 1 d . A .
C37 C 1.2089(9) -0.1148(6) 0.3508(6) 0.062(3) Uani 1 1 d . . .
H37A H 1.1819 -0.1667 0.3685 0.093 Uiso 1 1 calc R A .
H37B H 1.2516 -0.0991 0.3809 0.093 Uiso 1 1 calc R . .
H37C H 1.2609 -0.1320 0.3109 0.093 Uiso 1 1 calc R . .
C38 C 0.8112(7) 0.0896(6) 0.4692(4) 0.040(2) Uani 1 1 d . . .
H38A H 0.7866 0.1514 0.4871 0.047 Uiso 1 1 calc R A .
H38B H 0.8763 0.0492 0.4908 0.047 Uiso 1 1 calc R . .
C39 C 0.7059(7) 0.0500(5) 0.4828(4) 0.0353(19) Uani 1 1 d . A .
C40 C 0.4954(12) 0.3938(10) 0.4393(6) 0.104(5) Uani 1 1 d . . .
H40A H 0.4221 0.4440 0.4491 0.156 Uiso 1 1 calc R A .
H40B H 0.5612 0.4132 0.4467 0.156 Uiso 1 1 calc R . .
H40C H 0.4930 0.3395 0.4667 0.156 Uiso 1 1 calc R . .
C41 C 0.8511(8) 0.5888(7) 0.1316(5) 0.055(3) Uani 1 1 d . A .
H41A H 0.8708 0.5248 0.1181 0.066 Uiso 1 1 calc R . .
H41B H 0.7850 0.6277 0.1100 0.066 Uiso 1 1 calc R . .
C42 C 0.9573(10) 0.6228(8) 0.1109(6) 0.076(3) Uani 1 1 d . . .
H42A H 1.0265 0.5783 0.1272 0.091 Uiso 1 1 calc R A .
H42B H 0.9421 0.6827 0.1300 0.091 Uiso 1 1 calc R . .
C43 C 0.9854(14) 0.6345(12) 0.0372(7) 0.111(5) Uani 1 1 d U A .
H43A H 1.0031 0.5736 0.0189 0.133 Uiso 1 1 calc R . .
H43B H 0.9138 0.6759 0.0213 0.133 Uiso 1 1 calc R . .
C44 C 1.0846(18) 0.6718(19) 0.0123(9) 0.181(10) Uani 1 1 d U . .
H44A H 1.0731 0.7273 0.0360 0.218 Uiso 1 1 calc R A .
H44B H 1.1579 0.6254 0.0226 0.218 Uiso 1 1 calc R . .
C45 C 1.102(2) 0.6963(18) -0.0545(10) 0.192(10) Uani 1 1 d . A .
H45A H 1.1734 0.7146 -0.0645 0.288 Uiso 1 1 calc R . .
H45B H 1.0348 0.7478 -0.0650 0.288 Uiso 1 1 calc R . .
H45C H 1.1108 0.6432 -0.0792 0.288 Uiso 1 1 calc R . .
C46 C 1.1957(8) 0.2963(6) 0.1572(4) 0.048(2) Uani 1 1 d . A .
H46A H 1.1231 0.2904 0.1456 0.057 Uiso 1 1 calc R . .
H46B H 1.2055 0.3545 0.1372 0.057 Uiso 1 1 calc R . .
C47 C 1.2999(10) 0.2156(7) 0.1304(5) 0.065(3) Uani 1 1 d . . .
H47A H 1.2958 0.1581 0.1542 0.078 Uiso 1 1 calc R A .
H47B H 1.3735 0.2256 0.1370 0.078 Uiso 1 1 calc R . .
C48 C 1.3034(15) 0.2037(11) 0.0588(7) 0.108(5) Uani 1 1 d D A .
C49 C 1.418(2) 0.1305(17) 0.0313(11) 0.150(10) Uani 0.776(15) 1 d PU A 1
C50 C 1.426(4) 0.124(3) -0.0385(14) 0.25(2) Uani 0.776(15) 1 d PU A 1
C49' C 1.262(8) 0.122(4) 0.051(4) 0.14(3) Uiso 0.224(15) 1 d PD A 2
C50' C 1.251(16) 0.144(9) -0.019(4) 0.28(7) Uiso 0.224(15) 1 d PD A 2
C51 C 0.9443(8) 0.0742(6) 0.1999(4) 0.047(2) Uani 1 1 d . A .
H51A H 0.9546 0.1302 0.1763 0.057 Uiso 1 1 calc R . .
H51B H 0.8713 0.0667 0.1899 0.057 Uiso 1 1 calc R . .
C52 C 1.0503(10) -0.0114(8) 0.1762(6) 0.074(3) Uani 1 1 d . . .
H52A H 1.1222 -0.0065 0.1893 0.089 Uiso 1 1 calc R A .
H52B H 1.0366 -0.0679 0.1971 0.089 Uiso 1 1 calc R . .
C53 C 1.0698(14) -0.0208(11) 0.1062(7) 0.110(5) Uani 1 1 d . A .
H53A H 1.0798 0.0367 0.0850 0.132 Uiso 1 1 calc R . .
H53B H 0.9998 -0.0295 0.0931 0.132 Uiso 1 1 calc R . .
C54 C 1.186(2) -0.1083(17) 0.0829(11) 0.224(13) Uani 1 1 d U . .
H54A H 1.2548 -0.1037 0.0997 0.268 Uiso 1 1 calc R A .
H54B H 1.1725 -0.1668 0.0996 0.268 Uiso 1 1 calc R . .
C55 C 1.211(4) -0.108(3) 0.0078(16) 0.303(19) Uani 1 1 d U A .
C56 C 0.5752(9) 0.3375(7) 0.1720(5) 0.053(2) Uani 1 1 d . . .
H56A H 0.6522 0.3398 0.1499 0.064 Uiso 1 1 calc R . .
H56B H 0.5765 0.2725 0.1743 0.064 Uiso 1 1 calc R . .
C57 C 0.4793(9) 0.3949(6) 0.1323(5) 0.060(3) Uani 1 1 d . . .
H57A H 0.4031 0.3882 0.1523 0.072 Uiso 1 1 calc R . .
H57B H 0.4732 0.4607 0.1330 0.072 Uiso 1 1 calc R . .
C58 C 0.5017(12) 0.3673(9) 0.0637(6) 0.084(4) Uani 1 1 d . . .
H58A H 0.5103 0.3009 0.0638 0.101 Uiso 1 1 calc R . .
H58B H 0.5779 0.3746 0.0443 0.101 Uiso 1 1 calc R . .
C59 C 0.4111(14) 0.4185(13) 0.0203(7) 0.121(6) Uani 1 1 d U . .
H59A H 0.3347 0.4108 0.0387 0.145 Uiso 1 1 calc R . .
H59B H 0.4020 0.4851 0.0195 0.145 Uiso 1 1 calc R . .
C60 C 0.4403(18) 0.3874(15) -0.0470(7) 0.157(8) Uani 1 1 d U . .
H60A H 0.3772 0.4228 -0.0710 0.235 Uiso 1 1 calc R . .
H60B H 0.4488 0.3217 -0.0470 0.235 Uiso 1 1 calc R . .
H60C H 0.5138 0.3976 -0.0666 0.235 Uiso 1 1 calc R . .
C61 C -0.2398(11) 0.9262(9) 0.2568(7) 0.081(3) Uani 1 1 d . . .
H61 H -0.2713 0.9577 0.2950 0.097 Uiso 1 1 calc R . .
C62 C -0.3916(13) 1.0435(11) 0.2044(8) 0.123(6) Uani 1 1 d . . .
H62A H -0.4148 1.0536 0.1620 0.185 Uiso 1 1 calc R . .
H62B H -0.3689 1.0959 0.2143 0.185 Uiso 1 1 calc R . .
H62C H -0.4575 1.0377 0.2356 0.185 Uiso 1 1 calc R . .
C63 C -0.2436(17) 0.9080(13) 0.1479(8) 0.137(6) Uani 1 1 d U . .
H63A H -0.2900 0.9386 0.1142 0.205 Uiso 1 1 calc R . .
H63B H -0.2465 0.8448 0.1553 0.205 Uiso 1 1 calc R . .
H63C H -0.1622 0.9067 0.1351 0.205 Uiso 1 1 calc R . .
C64 C 0.033(2) 0.6619(15) 0.4746(9) 0.097(6) Uani 0.776(15) 1 d PU A 1
C65 C -0.055(2) 0.7830(16) 0.5584(11) 0.119(7) Uani 0.776(15) 1 d PU A 1
C66 C 0.117(3) 0.671(2) 0.5684(12) 0.205(18) Uani 0.776(15) 1 d P A 1
C64' C -0.065(4) 0.724(3) 0.487(2) 0.046(11) Uiso 0.224(15) 1 d P A 2
C65' C -0.122(3) 0.765(2) 0.5448(16) 0.030(9) Uiso 0.224(15) 1 d P A 2
C66' C 0.139(4) 0.603(3) 0.512(2) 0.053(12) Uiso 0.224(15) 1 d P A 2
O1 O 0.0763(6) 0.7047(5) 0.2696(4) 0.087(3) Uani 1 1 d . . .
O2 O 0.1997(8) 0.6616(6) 0.3432(5) 0.089(3) Uani 1 1 d . . .
O3 O 0.6323(5) 0.0809(4) 0.5292(3) 0.0473(15) Uani 1 1 d . . .
O4 O 0.7085(5) -0.0134(4) 0.4460(3) 0.0442(14) Uani 1 1 d . . .
O5 O 1.4317(6) 0.1160(5) 0.4479(3) 0.0650(19) Uani 1 1 d . . .
O6 O 1.4974(5) 0.0193(4) 0.3664(3) 0.0538(17) Uani 1 1 d . . .
O7 O 0.7281(6) 0.8015(4) 0.3859(3) 0.0589(18) Uani 1 1 d . . .
O8 O 0.5764(7) 0.7552(5) 0.4233(4) 0.077(2) Uani 1 1 d . . .
O9 O -0.1516(8) 0.8565(6) 0.2573(5) 0.103(3) Uani 1 1 d . . .
O10 O -0.0484(7) 0.6821(5) 0.4409(4) 0.075(2) Uani 1 1 d U . .
O11 O 0.6032(8) 0.7385(6) 0.2338(7) 0.059(3) Uani 0.776(15) 1 d PU A 1
O11' O 0.598(2) 0.7365(18) 0.2014(13) 0.027(7) Uiso 0.224(15) 1 d PD A 2
O12 O 0.3598(6) 0.5278(4) 0.2613(4) 0.070(2) Uani 1 1 d . . .
O13 O 0.5104(5) 0.3710(4) 0.3735(3) 0.0488(15) Uani 1 1 d . A .
O14 O 0.8531(5) 0.0970(4) 0.4015(3) 0.0379(13) Uani 1 1 d . A .
O15 O 1.1100(5) -0.0369(4) 0.3396(3) 0.0522(17) Uani 1 1 d . A .
O16 O 1.3644(5) 0.1593(4) 0.2873(3) 0.0438(14) Uani 1 1 d . A .
O17 O 1.1857(5) 0.3734(4) 0.3453(3) 0.0482(15) Uani 1 1 d . A .
O18 O 0.8442(5) 0.6452(4) 0.3253(3) 0.0460(15) Uani 1 1 d . . .
N1 N -0.2919(9) 0.9588(7) 0.2064(6) 0.082(3) Uani 1 1 d U . .
N2 N 0.0293(9) 0.6965(7) 0.5280(5) 0.074(3) Uani 1 1 d . . .
O2W O 0.3522(11) 0.6813(10) 0.4354(5) 0.144(4) Uani 1 1 d . . .
O1W O -0.0696(6) 0.8882(4) 0.3959(4) 0.0649(19) Uani 1 1 d D . .
H1B H -0.025(7) 0.913(7) 0.367(4) 0.097 Uiso 1 1 d D . .
H1A H -0.145(3) 0.921(6) 0.397(5) 0.097 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.236(7) 1_455 ?
Cd1 O6 2.250(6) 2_756 ?
Cd1 O3 2.288(6) . ?
Cd1 O4 2.323(5) 2_656 ?
Cd1 O7 2.402(6) 2_666 ?
Cd1 O8 2.434(7) 2_666 ?
Cd1 C33 2.742(9) 2_666 ?
Cd1 Cd1 3.3813(12) 2_656 ?
Cd2 O1 2.148(8) . ?
Cd2 O1W 2.247(7) . ?
Cd2 O9 2.286(9) . ?
Cd2 O7 2.322(6) 1_455 ?
Cd2 O10 2.334(8) . ?
Cd2 O18 2.418(5) 1_455 ?
C1 C24 1.388(11) . ?
C1 C28 1.395(11) . ?
C1 C2 1.546(11) . ?
C2 C3 1.524(11) . ?
C2 C56 1.539(12) . ?
C2 H2 0.9800 . ?
C3 C25 1.385(11) . ?
C3 C4 1.388(11) . ?
C4 C5 1.367(12) . ?
C4 O12 1.374(10) . ?
C5 C6 1.360(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.387(12) . ?
C6 O11 1.441(12) . ?
C6 O11' 1.46(3) . ?
C7 C25 1.372(11) . ?
C7 C8 1.526(11) . ?
C8 C9 1.515(11) . ?
C8 C41 1.545(13) . ?
C8 H8 0.9800 . ?
C9 C10 1.370(11) . ?
C9 C26 1.400(11) . ?
C10 C11 1.389(12) . ?
C10 O18 1.413(9) . ?
C11 C12 1.369(11) . ?
C11 H11 0.9300 . ?
C12 O17 1.371(9) . ?
C12 C13 1.420(11) . ?
C13 C26 1.384(11) . ?
C13 C14 1.537(11) . ?
C14 C15 1.469(11) . ?
C14 C46 1.518(11) . ?
C14 H14 0.9800 . ?
C15 C27 1.407(10) . ?
C15 C16 1.408(11) . ?
C16 C17 1.364(11) . ?
C16 O16 1.382(9) . ?
C17 C18 1.413(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(11) . ?
C18 O15 1.394(9) . ?
C19 C27 1.363(10) . ?
C19 C20 1.537(10) . ?
C20 C21 1.508(11) . ?
C20 C51 1.512(12) . ?
C20 H20 0.9800 . ?
C21 C22 1.382(11) . ?
C21 C28 1.393(11) . ?
C22 O14 1.390(9) . ?
C22 C23 1.399(11) . ?
C23 C24 1.389(11) . ?
C23 H23 0.9300 . ?
C24 O13 1.364(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O12 1.432(11) . ?
C29 C30 1.500(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 O2 1.208(13) . ?
C30 O1 1.284(12) . ?
C31 O11 1.430(16) . ?
C31' O11' 1.451(19) . ?
C32 O18 1.416(10) . ?
C32 C33 1.525(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O8 1.215(11) . ?
C33 O7 1.230(10) . ?
C33 Cd1 2.742(9) 2_666 ?
C34 O17 1.424(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O16 1.405(10) . ?
C35 C36 1.510(12) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O5 1.227(10) . ?
C36 O6 1.262(11) . ?
C37 O15 1.405(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O14 1.434(10) . ?
C38 C39 1.534(11) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 O3 1.214(10) . ?
C39 O4 1.269(10) . ?
C40 O13 1.421(12) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.502(13) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.535(17) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.47(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.42(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.502(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.522(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 C49' 1.498(10) . ?
C48 C49 1.51(2) . ?
C49 C50 1.46(3) . ?
C49' C50' 1.501(10) . ?
C51 C52 1.538(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.462(17) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.62(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.55(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C56 C57 1.515(12) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.492(15) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C58 C59 1.500(17) . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C59 C60 1.48(2) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O9 1.223(14) . ?
C61 N1 1.292(15) . ?
C61 H61 0.9300 . ?
C62 N1 1.439(16) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 N1 1.442(18) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 O10 1.233(19) . ?
C64 N2 1.27(2) . ?
C65 N2 1.48(2) . ?
C66 N2 1.39(2) . ?
C64' O10 1.15(4) . ?
C64' C65' 1.39(6) . ?
C64' N2 1.47(5) . ?
C65' N2 1.76(4) . ?
C66' N2 1.60(5) . ?
O4 Cd1 2.323(5) 2_656 ?
O5 Cd1 2.236(7) 1_655 ?
O6 Cd1 2.250(6) 2_756 ?
O7 Cd2 2.322(6) 1_655 ?
O7 Cd1 2.402(6) 2_666 ?
O8 Cd1 2.434(7) 2_666 ?
O18 Cd2 2.418(5) 1_655 ?
O1W H1B 0.88(2) . ?
O1W H1A 0.88(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
O5 Cd1 O6 147.9(3) 1_455 2_756 ?
O5 Cd1 O3 84.7(2) 1_455 . ?
O6 Cd1 O3 84.3(2) 2_756 . ?
O5 Cd1 O4 87.7(2) 1_455 2_656 ?
O6 Cd1 O4 86.4(2) 2_756 2_656 ?
O3 Cd1 O4 149.0(2) . 2_656 ?
O5 Cd1 O7 109.9(3) 1_455 2_666 ?
O6 Cd1 O7 100.4(2) 2_756 2_666 ?
O3 Cd1 O7 129.4(2) . 2_666 ?
O4 Cd1 O7 81.4(2) 2_656 2_666 ?
O5 Cd1 O8 94.6(3) 1_455 2_666 ?
O6 Cd1 O8 112.5(3) 2_756 2_666 ?
O3 Cd1 O8 78.5(2) . 2_666 ?
O4 Cd1 O8 132.1(2) 2_656 2_666 ?
O7 Cd1 O8 52.9(2) 2_666 2_666 ?
O5 Cd1 C33 102.8(3) 1_455 2_666 ?
O6 Cd1 C33 109.1(3) 2_756 2_666 ?
O3 Cd1 C33 104.1(3) . 2_666 ?
O4 Cd1 C33 106.9(2) 2_656 2_666 ?
O7 Cd1 C33 26.6(2) 2_666 2_666 ?
O8 Cd1 C33 26.3(2) 2_666 2_666 ?
O5 Cd1 Cd1 58.7(2) 1_455 2_656 ?
O6 Cd1 Cd1 89.23(18) 2_756 2_656 ?
O3 Cd1 Cd1 74.63(15) . 2_656 ?
O4 Cd1 Cd1 75.75(14) 2_656 2_656 ?
O7 Cd1 Cd1 154.58(16) 2_666 2_656 ?
O8 Cd1 Cd1 143.37(18) 2_666 2_656 ?
C33 Cd1 Cd1 161.5(2) 2_666 2_656 ?
O1 Cd2 O1W 119.1(3) . . ?
O1 Cd2 O9 83.9(3) . . ?
O1W Cd2 O9 94.6(3) . . ?
O1 Cd2 O7 151.6(3) . 1_455 ?
O1W Cd2 O7 86.6(2) . 1_455 ?
O9 Cd2 O7 81.9(3) . 1_455 ?
O1 Cd2 O10 110.8(3) . . ?
O1W Cd2 O10 85.1(3) . . ?
O9 Cd2 O10 163.3(3) . . ?
O7 Cd2 O10 81.4(3) 1_455 . ?
O1 Cd2 O18 88.6(3) . 1_455 ?
O1W Cd2 O18 152.0(2) . 1_455 ?
O9 Cd2 O18 91.7(3) . 1_455 ?
O7 Cd2 O18 67.4(2) 1_455 1_455 ?
O10 Cd2 O18 81.1(2) . 1_455 ?
C24 C1 C28 118.1(7) . . ?
C24 C1 C2 118.5(7) . . ?
C28 C1 C2 123.4(7) . . ?
C3 C2 C56 111.2(7) . . ?
C3 C2 C1 112.7(6) . . ?
C56 C2 C1 112.2(7) . . ?
C3 C2 H2 106.8 . . ?
C56 C2 H2 106.8 . . ?
C1 C2 H2 106.8 . . ?
C25 C3 C4 118.0(7) . . ?
C25 C3 C2 122.4(7) . . ?
C4 C3 C2 119.5(7) . . ?
C5 C4 O12 124.0(8) . . ?
C5 C4 C3 119.3(8) . . ?
O12 C4 C3 116.8(7) . . ?
C6 C5 C4 121.3(9) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.5(8) . . ?
C5 C6 O11 123.7(8) . . ?
C7 C6 O11 114.6(8) . . ?
C5 C6 O11' 120.7(13) . . ?
C7 C6 O11' 112.6(12) . . ?
O11 C6 O11' 27.7(9) . . ?
C25 C7 C6 116.2(8) . . ?
C25 C7 C8 123.4(7) . . ?
C6 C7 C8 120.4(7) . . ?
C9 C8 C7 114.1(7) . . ?
C9 C8 C41 113.2(7) . . ?
C7 C8 C41 109.9(7) . . ?
C9 C8 H8 106.3 . . ?
C7 C8 H8 106.3 . . ?
C41 C8 H8 106.3 . . ?
C10 C9 C26 115.0(7) . . ?
C10 C9 C8 119.5(7) . . ?
C26 C9 C8 125.3(8) . . ?
C9 C10 C11 124.1(8) . . ?
C9 C10 O18 120.4(7) . . ?
C11 C10 O18 115.4(7) . . ?
C12 C11 C10 118.8(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 O17 125.1(7) . . ?
C11 C12 C13 120.9(7) . . ?
O17 C12 C13 113.9(7) . . ?
C26 C13 C12 116.5(7) . . ?
C26 C13 C14 123.5(7) . . ?
C12 C13 C14 120.0(7) . . ?
C15 C14 C46 110.9(7) . . ?
C15 C14 C13 113.0(6) . . ?
C46 C14 C13 113.3(7) . . ?
C15 C14 H14 106.4 . . ?
C46 C14 H14 106.4 . . ?
C13 C14 H14 106.4 . . ?
C27 C15 C16 115.2(7) . . ?
C27 C15 C14 121.0(7) . . ?
C16 C15 C14 123.4(7) . . ?
C17 C16 O16 119.4(7) . . ?
C17 C16 C15 122.7(7) . . ?
O16 C16 C15 117.9(7) . . ?
C16 C17 C18 118.6(7) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 O15 116.7(7) . . ?
C19 C18 C17 121.0(7) . . ?
O15 C18 C17 122.3(7) . . ?
C27 C19 C18 117.5(7) . . ?
C27 C19 C20 119.8(7) . . ?
C18 C19 C20 122.3(7) . . ?
C21 C20 C51 115.0(7) . . ?
C21 C20 C19 111.2(6) . . ?
C51 C20 C19 107.6(7) . . ?
C21 C20 H20 107.6 . . ?
C51 C20 H20 107.6 . . ?
C19 C20 H20 107.6 . . ?
C22 C21 C28 117.3(7) . . ?
C22 C21 C20 119.8(7) . . ?
C28 C21 C20 122.9(8) . . ?
C21 C22 O14 115.6(7) . . ?
C21 C22 C23 122.0(7) . . ?
O14 C22 C23 122.3(7) . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
O13 C24 C1 116.6(7) . . ?
O13 C24 C23 122.3(7) . . ?
C1 C24 C23 121.1(8) . . ?
C7 C25 C3 123.5(8) . . ?
C7 C25 H25 118.2 . . ?
C3 C25 H25 118.2 . . ?
C13 C26 C9 124.7(8) . . ?
C13 C26 H26 117.7 . . ?
C9 C26 H26 117.7 . . ?
C19 C27 C15 124.6(7) . . ?
C19 C27 H27 117.7 . . ?
C15 C27 H27 117.7 . . ?
C21 C28 C1 122.7(8) . . ?
C21 C28 H28 118.7 . . ?
C1 C28 H28 118.7 . . ?
O12 C29 C30 113.8(10) . . ?
O12 C29 H29A 108.8 . . ?
C30 C29 H29A 108.8 . . ?
O12 C29 H29B 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O2 C30 O1 125.7(11) . . ?
O2 C30 C29 124.1(10) . . ?
O1 C30 C29 110.3(11) . . ?
O18 C32 C33 109.3(7) . . ?
O18 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O18 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
O8 C33 O7 123.6(9) . . ?
O8 C33 C32 117.1(8) . . ?
O7 C33 C32 119.3(8) . . ?
O8 C33 Cd1 62.6(5) . 2_666 ?
O7 C33 Cd1 61.1(5) . 2_666 ?
C32 C33 Cd1 176.4(7) . 2_666 ?
O17 C34 H34A 109.5 . . ?
O17 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O17 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O16 C35 C36 117.3(8) . . ?
O16 C35 H35A 108.0 . . ?
C36 C35 H35A 108.0 . . ?
O16 C35 H35B 108.0 . . ?
C36 C35 H35B 108.0 . . ?
H35A C35 H35B 107.2 . . ?
O5 C36 O6 126.1(9) . . ?
O5 C36 C35 115.7(9) . . ?
O6 C36 C35 118.1(9) . . ?
O15 C37 H37A 109.5 . . ?
O15 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O15 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O14 C38 C39 112.8(7) . . ?
O14 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
O14 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
O3 C39 O4 128.0(7) . . ?
O3 C39 C38 115.6(7) . . ?
O4 C39 C38 116.3(7) . . ?
O13 C40 H40A 109.5 . . ?
O13 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O13 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C8 112.7(8) . . ?
C42 C41 H41A 109.1 . . ?
C8 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C8 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 C43 112.8(10) . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42B 109.0 . . ?
C43 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 116.9(14) . . ?
C44 C43 H43A 108.1 . . ?
C42 C43 H43A 108.1 . . ?
C44 C43 H43B 108.1 . . ?
C42 C43 H43B 108.1 . . ?
H43A C43 H43B 107.3 . . ?
C45 C44 C43 118.5(18) . . ?
C45 C44 H44A 107.7 . . ?
C43 C44 H44A 107.7 . . ?
C45 C44 H44B 107.7 . . ?
C43 C44 H44B 107.7 . . ?
H44A C44 H44B 107.1 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C14 113.9(8) . . ?
C47 C46 H46A 108.8 . . ?
C14 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C14 C46 H46B 108.8 . . ?
H46A C46 H46B 107.7 . . ?
C46 C47 C48 112.9(10) . . ?
C46 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
C46 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
C49' C48 C49 77(4) . . ?
C49' C48 C47 109(3) . . ?
C49 C48 C47 111.6(14) . . ?
C50 C49 C48 112(2) . . ?
C48 C49' C50' 94.3(8) . . ?
C20 C51 C52 113.8(8) . . ?
C20 C51 H51A 108.8 . . ?
C52 C51 H51A 108.8 . . ?
C20 C51 H51B 108.8 . . ?
C52 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
C53 C52 C51 113.8(11) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 112.2(14) . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53B 109.2 . . ?
C54 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C55 C54 C53 110(2) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C57 C56 C2 114.4(8) . . ?
C57 C56 H56A 108.7 . . ?
C2 C56 H56A 108.7 . . ?
C57 C56 H56B 108.7 . . ?
C2 C56 H56B 108.7 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C56 113.9(9) . . ?
C58 C57 H57A 108.8 . . ?
C56 C57 H57A 108.8 . . ?
C58 C57 H57B 108.8 . . ?
C56 C57 H57B 108.8 . . ?
H57A C57 H57B 107.7 . . ?
C57 C58 C59 118.4(12) . . ?
C57 C58 H58A 107.7 . . ?
C59 C58 H58A 107.7 . . ?
C57 C58 H58B 107.7 . . ?
C59 C58 H58B 107.7 . . ?
H58A C58 H58B 107.1 . . ?
C60 C59 C58 115.0(16) . . ?
C60 C59 H59A 108.5 . . ?
C58 C59 H59A 108.5 . . ?
C60 C59 H59B 108.5 . . ?
C58 C59 H59B 108.5 . . ?
H59A C59 H59B 107.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O9 C61 N1 124.2(14) . . ?
O9 C61 H61 117.9 . . ?
N1 C61 H61 117.9 . . ?
N1 C62 H62A 109.5 . . ?
N1 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N1 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N1 C63 H63A 109.5 . . ?
N1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O10 C64 N2 127(2) . . ?
O10 C64' C65' 160(4) . . ?
O10 C64' N2 117(4) . . ?
C65' C64' N2 76(3) . . ?
C64' C65' N2 54(2) . . ?
C30 O1 Cd2 116.2(8) . . ?
C39 O3 Cd1 130.4(5) . . ?
C39 O4 Cd1 127.4(5) . 2_656 ?
C36 O5 Cd1 156.8(7) . 1_655 ?
C36 O6 Cd1 108.5(6) . 2_756 ?
C33 O7 Cd2 121.8(6) . 1_655 ?
C33 O7 Cd1 92.3(5) . 2_666 ?
Cd2 O7 Cd1 144.4(3) 1_655 2_666 ?
C33 O8 Cd1 91.2(6) . 2_666 ?
C61 O9 Cd2 130.3(9) . . ?
C64' O10 C64 63(2) . . ?
C64' O10 Cd2 118(2) . . ?
C64 O10 Cd2 131.7(10) . . ?
C31 O11 C6 117.9(10) . . ?
C31' O11' C6 114(2) . . ?
C4 O12 C29 119.1(7) . . ?
C24 O13 C40 117.9(7) . . ?
C22 O14 C38 117.5(6) . . ?
C18 O15 C37 117.7(7) . . ?
C16 O16 C35 114.8(7) . . ?
C12 O17 C34 116.7(6) . . ?
C10 O18 C32 115.9(6) . . ?
C10 O18 Cd2 120.4(4) . 1_655 ?
C32 O18 Cd2 114.5(5) . 1_655 ?
C61 N1 C62 124.5(13) . . ?
C61 N1 C63 117.3(12) . . ?
C62 N1 C63 118.2(12) . . ?
C64 N2 C66 128(2) . . ?
C64 N2 C64' 53.5(19) . . ?
C66 N2 C64' 179(3) . . ?
C64 N2 C65 130.4(17) . . ?
C66 N2 C65 101.0(19) . . ?
C64' N2 C65 78(2) . . ?
C64 N2 C66' 65.8(18) . . ?
C66 N2 C66' 63(2) . . ?
C64' N2 C66' 118(2) . . ?
C65 N2 C66' 164(2) . . ?
C64 N2 C65' 102.3(17) . . ?
C66 N2 C65' 129(2) . . ?
C64' N2 C65' 50(2) . . ?
C65 N2 C65' 35.0(12) . . ?
C66' N2 C65' 156(2) . . ?
Cd2 O1W H1B 101(8) . . ?
Cd2 O1W H1A 97(8) . . ?
H1B O1W H1A 110(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C24 C1 C2 C3 75.8(9) . . . . ?
C28 C1 C2 C3 -106.8(8) . . . . ?
C24 C1 C2 C56 -157.8(7) . . . . ?
C28 C1 C2 C56 19.6(10) . . . . ?
C56 C2 C3 C25 -76.3(10) . . . . ?
C1 C2 C3 C25 50.7(11) . . . . ?
C56 C2 C3 C4 99.3(10) . . . . ?
C1 C2 C3 C4 -133.7(8) . . . . ?
C25 C3 C4 C5 -1.0(14) . . . . ?
C2 C3 C4 C5 -176.8(9) . . . . ?
C25 C3 C4 O12 -179.9(8) . . . . ?
C2 C3 C4 O12 4.3(13) . . . . ?
O12 C4 C5 C6 -179.6(10) . . . . ?
C3 C4 C5 C6 1.6(16) . . . . ?
C4 C5 C6 C7 0.5(17) . . . . ?
C4 C5 C6 O11 -174.0(11) . . . . ?
C4 C5 C6 O11' 153.3(15) . . . . ?
C5 C6 C7 C25 -3.1(15) . . . . ?
O11 C6 C7 C25 171.9(10) . . . . ?
O11' C6 C7 C25 -157.9(14) . . . . ?
C5 C6 C7 C8 178.2(9) . . . . ?
O11 C6 C7 C8 -6.9(14) . . . . ?
O11' C6 C7 C8 23.4(17) . . . . ?
C25 C7 C8 C9 -45.2(12) . . . . ?
C6 C7 C8 C9 133.5(9) . . . . ?
C25 C7 C8 C41 83.2(10) . . . . ?
C6 C7 C8 C41 -98.1(10) . . . . ?
C7 C8 C9 C10 -89.8(9) . . . . ?
C41 C8 C9 C10 143.6(7) . . . . ?
C7 C8 C9 C26 94.9(10) . . . . ?
C41 C8 C9 C26 -31.8(11) . . . . ?
C26 C9 C10 C11 0.3(11) . . . . ?
C8 C9 C10 C11 -175.5(8) . . . . ?
C26 C9 C10 O18 175.2(7) . . . . ?
C8 C9 C10 O18 -0.7(11) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
O18 C10 C11 C12 -174.9(7) . . . . ?
C10 C11 C12 O17 177.0(8) . . . . ?
C10 C11 C12 C13 0.6(12) . . . . ?
C11 C12 C13 C26 -1.9(11) . . . . ?
O17 C12 C13 C26 -178.6(7) . . . . ?
C11 C12 C13 C14 177.3(7) . . . . ?
O17 C12 C13 C14 0.6(10) . . . . ?
C26 C13 C14 C15 -104.0(8) . . . . ?
C12 C13 C14 C15 76.8(9) . . . . ?
C26 C13 C14 C46 23.1(10) . . . . ?
C12 C13 C14 C46 -156.1(7) . . . . ?
C46 C14 C15 C27 -68.6(9) . . . . ?
C13 C14 C15 C27 59.8(10) . . . . ?
C46 C14 C15 C16 103.4(9) . . . . ?
C13 C14 C15 C16 -128.2(8) . . . . ?
C27 C15 C16 C17 -5.4(12) . . . . ?
C14 C15 C16 C17 -177.8(8) . . . . ?
C27 C15 C16 O16 173.6(7) . . . . ?
C14 C15 C16 O16 1.1(11) . . . . ?
O16 C16 C17 C18 -171.4(7) . . . . ?
C15 C16 C17 C18 7.6(13) . . . . ?
C16 C17 C18 C19 -4.7(13) . . . . ?
C16 C17 C18 O15 178.1(8) . . . . ?
O15 C18 C19 C27 177.3(7) . . . . ?
C17 C18 C19 C27 -0.1(12) . . . . ?
O15 C18 C19 C20 -9.5(12) . . . . ?
C17 C18 C19 C20 173.1(8) . . . . ?
C27 C19 C20 C21 -58.9(10) . . . . ?
C18 C19 C20 C21 128.1(8) . . . . ?
C27 C19 C20 C51 67.9(9) . . . . ?
C18 C19 C20 C51 -105.1(9) . . . . ?
C51 C20 C21 C22 163.1(7) . . . . ?
C19 C20 C21 C22 -74.3(9) . . . . ?
C51 C20 C21 C28 -15.9(10) . . . . ?
C19 C20 C21 C28 106.7(8) . . . . ?
C28 C21 C22 O14 -180.0(6) . . . . ?
C20 C21 C22 O14 0.9(10) . . . . ?
C28 C21 C22 C23 -2.8(11) . . . . ?
C20 C21 C22 C23 178.1(6) . . . . ?
C21 C22 C23 C24 -0.4(11) . . . . ?
O14 C22 C23 C24 176.6(6) . . . . ?
C28 C1 C24 O13 179.2(6) . . . . ?
C2 C1 C24 O13 -3.3(10) . . . . ?
C28 C1 C24 C23 -3.2(11) . . . . ?
C2 C1 C24 C23 174.2(7) . . . . ?
C22 C23 C24 O13 -179.1(7) . . . . ?
C22 C23 C24 C1 3.5(11) . . . . ?
C6 C7 C25 C3 3.8(13) . . . . ?
C8 C7 C25 C3 -177.5(8) . . . . ?
C4 C3 C25 C7 -1.8(13) . . . . ?
C2 C3 C25 C7 173.9(8) . . . . ?
C12 C13 C26 C9 2.5(11) . . . . ?
C14 C13 C26 C9 -176.7(7) . . . . ?
C10 C9 C26 C13 -1.8(11) . . . . ?
C8 C9 C26 C13 173.8(7) . . . . ?
C18 C19 C27 C15 2.3(12) . . . . ?
C20 C19 C27 C15 -171.1(7) . . . . ?
C16 C15 C27 C19 0.3(12) . . . . ?
C14 C15 C27 C19 172.9(7) . . . . ?
C22 C21 C28 C1 3.1(11) . . . . ?
C20 C21 C28 C1 -177.8(7) . . . . ?
C24 C1 C28 C21 -0.2(11) . . . . ?
C2 C1 C28 C21 -177.5(7) . . . . ?
O12 C29 C30 O2 9.1(14) . . . . ?
O12 C29 C30 O1 -170.0(8) . . . . ?
O18 C32 C33 O8 165.1(9) . . . . ?
O18 C32 C33 O7 -15.8(13) . . . . ?
O18 C32 C33 Cd1 -111(10) . . . 2_666 ?
O16 C35 C36 O5 -159.5(8) . . . . ?
O16 C35 C36 O6 23.2(11) . . . . ?
O14 C38 C39 O3 -146.2(7) . . . . ?
O14 C38 C39 O4 36.4(10) . . . . ?
C9 C8 C41 C42 -61.5(10) . . . . ?
C7 C8 C41 C42 169.7(8) . . . . ?
C8 C41 C42 C43 -171.4(10) . . . . ?
C41 C42 C43 C44 177.2(16) . . . . ?
C42 C43 C44 C45 -171(2) . . . . ?
C15 C14 C46 C47 -59.4(10) . . . . ?
C13 C14 C46 C47 172.3(7) . . . . ?
C14 C46 C47 C48 172.7(9) . . . . ?
C46 C47 C48 C49' -104(4) . . . . ?
C46 C47 C48 C49 172.5(15) . . . . ?
C49' C48 C49 C50 79(4) . . . . ?
C47 C48 C49 C50 -176(2) . . . . ?
C49 C48 C49' C50' -83(8) . . . . ?
C47 C48 C49' C50' 168(8) . . . . ?
C21 C20 C51 C52 -170.8(7) . . . . ?
C19 C20 C51 C52 64.6(9) . . . . ?
C20 C51 C52 C53 -175.3(10) . . . . ?
C51 C52 C53 C54 177.0(14) . . . . ?
C52 C53 C54 C55 -174(2) . . . . ?
C3 C2 C56 C57 -64.8(10) . . . . ?
C1 C2 C56 C57 168.0(7) . . . . ?
C2 C56 C57 C58 175.1(8) . . . . ?
C56 C57 C58 C59 179.0(11) . . . . ?
C57 C58 C59 C60 179.6(12) . . . . ?
O10 C64' C65' N2 133(13) . . . . ?
O2 C30 O1 Cd2 -17.4(14) . . . . ?
C29 C30 O1 Cd2 161.6(6) . . . . ?
O1W Cd2 O1 C30 71.0(8) . . . . ?
O9 Cd2 O1 C30 162.9(8) . . . . ?
O7 Cd2 O1 C30 -136.7(7) 1_455 . . . ?
O10 Cd2 O1 C30 -25.2(8) . . . . ?
O18 Cd2 O1 C30 -105.2(7) 1_455 . . . ?
O4 C39 O3 Cd1 -24.7(12) . . . . ?
C38 C39 O3 Cd1 158.3(5) . . . . ?
O5 Cd1 O3 C39 -38.2(7) 1_455 . . . ?
O6 Cd1 O3 C39 111.6(7) 2_756 . . . ?
O4 Cd1 O3 C39 38.4(9) 2_656 . . . ?
O7 Cd1 O3 C39 -149.6(7) 2_666 . . . ?
O8 Cd1 O3 C39 -134.0(7) 2_666 . . . ?
C33 Cd1 O3 C39 -140.1(7) 2_666 . . . ?
Cd1 Cd1 O3 C39 20.8(7) 2_656 . . . ?
O3 C39 O4 Cd1 6.6(12) . . . 2_656 ?
C38 C39 O4 Cd1 -176.3(5) . . . 2_656 ?
O6 C36 O5 Cd1 -15(2) . . . 1_655 ?
C35 C36 O5 Cd1 168.3(12) . . . 1_655 ?
O5 C36 O6 Cd1 3.1(10) . . . 2_756 ?
C35 C36 O6 Cd1 -179.8(5) . . . 2_756 ?
O8 C33 O7 Cd2 172.5(8) . . . 1_655 ?
C32 C33 O7 Cd2 -6.5(12) . . . 1_655 ?
Cd1 C33 O7 Cd2 169.4(7) 2_666 . . 1_655 ?
O8 C33 O7 Cd1 3.1(11) . . . 2_666 ?
C32 C33 O7 Cd1 -175.9(8) . . . 2_666 ?
O7 C33 O8 Cd1 -3.1(11) . . . 2_666 ?
C32 C33 O8 Cd1 175.9(8) . . . 2_666 ?
N1 C61 O9 Cd2 -163.4(9) . . . . ?
O1 Cd2 O9 C61 -169.5(12) . . . . ?
O1W Cd2 O9 C61 -50.7(12) . . . . ?
O7 Cd2 O9 C61 35.2(11) 1_455 . . . ?
O10 Cd2 O9 C61 37.9(19) . . . . ?
O18 Cd2 O9 C61 102.0(11) 1_455 . . . ?
C65' C64' O10 C64 -130(13) . . . . ?
N2 C64' O10 C64 -3(2) . . . . ?
C65' C64' O10 Cd2 105(12) . . . . ?
N2 C64' O10 Cd2 -127(2) . . . . ?
N2 C64 O10 C64' 3(3) . . . . ?
N2 C64 O10 Cd2 108.0(17) . . . . ?
O1 Cd2 O10 C64' 134(3) . . . . ?
O1W Cd2 O10 C64' 15(3) . . . . ?
O9 Cd2 O10 C64' -75(3) . . . . ?
O7 Cd2 O10 C64' -73(3) 1_455 . . . ?
O18 Cd2 O10 C64' -141(3) 1_455 . . . ?
O1 Cd2 O10 C64 56.4(17) . . . . ?
O1W Cd2 O10 C64 -62.9(16) . . . . ?
O9 Cd2 O10 C64 -152.9(17) . . . . ?
O7 Cd2 O10 C64 -150.2(16) 1_455 . . . ?
O18 Cd2 O10 C64 141.5(16) 1_455 . . . ?
C5 C6 O11 C31 8.7(19) . . . . ?
C7 C6 O11 C31 -166.2(12) . . . . ?
O11' C6 O11 C31 102(3) . . . . ?
C5 C6 O11' C31' 37(3) . . . . ?
C7 C6 O11' C31' -168(2) . . . . ?
O11 C6 O11' C31' -68(3) . . . . ?
C5 C4 O12 C29 32.4(15) . . . . ?
C3 C4 O12 C29 -148.7(9) . . . . ?
C30 C29 O12 C4 -99.9(11) . . . . ?
C1 C24 O13 C40 -161.2(9) . . . . ?
C23 C24 O13 C40 21.3(13) . . . . ?
C21 C22 O14 C38 -173.0(6) . . . . ?
C23 C22 O14 C38 9.9(10) . . . . ?
C39 C38 O14 C22 69.6(8) . . . . ?
C19 C18 O15 C37 160.7(8) . . . . ?
C17 C18 O15 C37 -21.9(12) . . . . ?
C17 C16 O16 C35 -73.6(10) . . . . ?
C15 C16 O16 C35 107.4(8) . . . . ?
C36 C35 O16 C16 84.9(9) . . . . ?
C11 C12 O17 C34 -9.4(12) . . . . ?
C13 C12 O17 C34 167.2(7) . . . . ?
C9 C10 O18 C32 96.9(9) . . . . ?
C11 C10 O18 C32 -87.8(9) . . . . ?
C9 C10 O18 Cd2 -118.1(6) . . . 1_655 ?
C11 C10 O18 Cd2 57.2(8) . . . 1_655 ?
C33 C32 O18 C10 175.9(7) . . . . ?
C33 C32 O18 Cd2 28.8(9) . . . 1_655 ?
O9 C61 N1 C62 -176.4(13) . . . . ?
O9 C61 N1 C63 1.4(19) . . . . ?
O10 C64 N2 C66 176.3(15) . . . . ?
O10 C64 N2 C64' -3(2) . . . . ?
O10 C64 N2 C65 -16(3) . . . . ?
O10 C64 N2 C66' 166(3) . . . . ?
O10 C64 N2 C65' 8(2) . . . . ?
O10 C64' N2 C64 3(2) . . . . ?
C65' C64' N2 C64 167(3) . . . . ?
O10 C64' N2 C66 -147(83) . . . . ?
C65' C64' N2 C66 16(86) . . . . ?
O10 C64' N2 C65 172(4) . . . . ?
C65' C64' N2 C65 -23.8(19) . . . . ?
O10 C64' N2 C66' -9(4) . . . . ?
C65' C64' N2 C66' 155(2) . . . . ?
O10 C64' N2 C65' -164(5) . . . . ?
C64' C65' N2 C64 -11(3) . . . . ?
C64' C65' N2 C66 -179(2) . . . . ?
C64' C65' N2 C65 137(4) . . . . ?
C64' C65' N2 C66' -68(6) . . . . ?

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
O1W H1B O15 0.88(2) 1.98(5) 2.785(8) 153(10) 1_465
O1W H1A O4 0.88(2) 1.89(6) 2.675(9) 148(10) 1_465

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.108

#=========================END









_database_code_depnum_ccdc_archive 'CCDC 1013854'
