# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
#  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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_pomiar

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 Ca N2 O6, C7 H8'
_chemical_formula_sum            'C47 H72 Ca N2 O6'
_chemical_formula_weight         801.15

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'
Ca Ca 0.2262 0.3064 '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                   10.293(3)
_cell_length_b                   15.167(4)
_cell_length_c                   16.176(4)
_cell_angle_alpha                81.41(3)
_cell_angle_beta                 74.00(3)
_cell_angle_gamma                71.62(3)
_cell_volume                     2298.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.184
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20255
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_sigmaI/netI    0.2627
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         28.62
_reflns_number_total             10595
_reflns_number_gt                4007
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10595
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1862
_refine_ls_R_factor_gt           0.0688
_refine_ls_wR_factor_ref         0.1799
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.93190(7) 0.26848(5) 0.44656(5) 0.0289(2) Uani 1 1 d . . .
O1 O 1.0255(2) 0.17978(16) 0.54743(16) 0.0334(6) Uani 1 1 d . . .
O2 O 0.9019(2) 0.16425(16) 0.35995(15) 0.0320(6) Uani 1 1 d . . .
O3 O 0.7453(2) 0.11009(17) 0.32421(16) 0.0352(6) Uani 1 1 d . . .
O4 O 1.1088(2) 0.31665(16) 0.36212(16) 0.0316(6) Uani 1 1 d . . .
O5 O 0.8185(2) 0.40696(16) 0.52079(17) 0.0378(7) Uani 1 1 d . . .
O6 O 0.6551(3) 0.54663(17) 0.54289(19) 0.0449(7) Uani 1 1 d . . .
N1 N 0.7310(3) 0.19484(19) 0.52935(18) 0.0270(7) Uani 1 1 d . . .
N2 N 0.7906(3) 0.40668(19) 0.3537(2) 0.0317(7) Uani 1 1 d . . .
C1 C 0.9727(4) 0.1584(2) 0.6297(3) 0.0310(9) Uani 1 1 d . . .
C2 C 0.8491(3) 0.1291(2) 0.6527(2) 0.0266(8) Uani 1 1 d . . .
C3 C 0.7873(4) 0.1092(2) 0.7391(2) 0.0276(8) Uani 1 1 d . . .
H3A H 0.7029 0.0913 0.7528 0.033 Uiso 1 1 calc R . .
C4 C 0.8446(4) 0.1145(2) 0.8051(2) 0.0304(9) Uani 1 1 d . . .
C5 C 0.9723(4) 0.1386(3) 0.7810(2) 0.0341(9) Uani 1 1 d . . .
H5A H 1.0160 0.1405 0.8251 0.041 Uiso 1 1 calc R . .
C6 C 1.0378(4) 0.1601(2) 0.6959(2) 0.0313(9) Uani 1 1 d . . .
C7 C 0.7807(4) 0.0898(3) 0.9005(2) 0.0400(10) Uani 1 1 d . . .
C8 C 0.6404(6) 0.0719(6) 0.9148(3) 0.135(3) Uani 1 1 d . . .
H8A H 0.6086 0.0515 0.9754 0.202 Uiso 1 1 calc R . .
H8B H 0.6499 0.0232 0.8781 0.202 Uiso 1 1 calc R . .
H8C H 0.5712 0.1292 0.9002 0.202 Uiso 1 1 calc R . .
C9 C 0.7688(7) 0.1600(4) 0.9589(3) 0.099(2) Uani 1 1 d . . .
H9A H 0.7007 0.2188 0.9459 0.149 Uiso 1 1 calc R . .
H9B H 0.8612 0.1701 0.9506 0.149 Uiso 1 1 calc R . .
H9C H 0.7365 0.1377 1.0188 0.149 Uiso 1 1 calc R . .
C10 C 0.8723(7) -0.0024(5) 0.9309(3) 0.139(3) Uani 1 1 d . . .
H10A H 0.9637 0.0045 0.9314 0.209 Uiso 1 1 calc R . .
H10B H 0.8871 -0.0500 0.8918 0.209 Uiso 1 1 calc R . .
H10C H 0.8253 -0.0211 0.9893 0.209 Uiso 1 1 calc R . .
C11 C 1.1815(4) 0.1817(3) 0.6724(3) 0.0397(10) Uani 1 1 d . . .
C12 C 1.1663(4) 0.2809(3) 0.6302(3) 0.0586(14) Uani 1 1 d . . .
H12A H 1.2585 0.2929 0.6140 0.088 Uiso 1 1 calc R . .
H12B H 1.0997 0.3258 0.6710 0.088 Uiso 1 1 calc R . .
H12C H 1.1311 0.2872 0.5785 0.088 Uiso 1 1 calc R . .
C13 C 1.2395(4) 0.1733(4) 0.7512(3) 0.0617(14) Uani 1 1 d . . .
H13A H 1.2512 0.1101 0.7786 0.093 Uiso 1 1 calc R . .
H13B H 1.1735 0.2182 0.7923 0.093 Uiso 1 1 calc R . .
H13C H 1.3311 0.1863 0.7335 0.093 Uiso 1 1 calc R . .
C14 C 1.2914(3) 0.1121(2) 0.6098(2) 0.0339(9) Uani 1 1 d . . .
H14A H 1.3013 0.0487 0.6365 0.051 Uiso 1 1 calc R . .
H14B H 1.3824 0.1255 0.5964 0.051 Uiso 1 1 calc R . .
H14C H 1.2606 0.1178 0.5566 0.051 Uiso 1 1 calc R . .
C15 C 0.7910(3) 0.1118(2) 0.5827(2) 0.0276(8) Uani 1 1 d . . .
H15A H 0.8677 0.0677 0.5440 0.033 Uiso 1 1 calc R . .
H15B H 0.7166 0.0808 0.6097 0.033 Uiso 1 1 calc R . .
C16 C 0.6090(3) 0.2575(2) 0.5845(3) 0.0389(10) Uani 1 1 d . . .
H16A H 0.5392 0.2243 0.6130 0.058 Uiso 1 1 calc R . .
H16B H 0.5665 0.3115 0.5491 0.058 Uiso 1 1 calc R . .
H16C H 0.6401 0.2787 0.6282 0.058 Uiso 1 1 calc R . .
C17 C 0.6825(4) 0.1649(3) 0.4630(2) 0.0336(9) Uani 1 1 d . . .
H17A H 0.6240 0.2206 0.4360 0.040 Uiso 1 1 calc R . .
H17B H 0.6217 0.1244 0.4916 0.040 Uiso 1 1 calc R . .
C18 C 0.8005(3) 0.1131(2) 0.3934(2) 0.0260(8) Uani 1 1 d . . .
H18A H 0.8462 0.0488 0.4156 0.031 Uiso 1 1 calc R . .
C19 C 0.9680(4) 0.1344(3) 0.2733(2) 0.0314(9) Uani 1 1 d . . .
H19A H 1.0518 0.0796 0.2727 0.038 Uiso 1 1 calc R . .
H19B H 0.9970 0.1851 0.2340 0.038 Uiso 1 1 calc R . .
C20 C 0.8535(4) 0.1096(3) 0.2476(3) 0.0437(11) Uani 1 1 d . . .
H20A H 0.8173 0.1561 0.2032 0.052 Uiso 1 1 calc R . .
H20B H 0.8905 0.0474 0.2242 0.052 Uiso 1 1 calc R . .
C21 C 1.1233(4) 0.3121(2) 0.2788(2) 0.0297(9) Uani 1 1 d . . .
C22 C 1.0173(4) 0.3710(2) 0.2389(3) 0.0341(10) Uani 1 1 d . . .
C23 C 1.0270(4) 0.3651(3) 0.1523(3) 0.0371(10) Uani 1 1 d . . .
H23A H 0.9553 0.4061 0.1268 0.045 Uiso 1 1 calc R . .
C24 C 1.1384(4) 0.3012(3) 0.1015(2) 0.0337(9) Uani 1 1 d . . .
C25 C 1.2429(4) 0.2444(2) 0.1421(2) 0.0317(9) Uani 1 1 d . . .
H25A H 1.3202 0.2006 0.1087 0.038 Uiso 1 1 calc R . .
C26 C 1.2415(4) 0.2476(2) 0.2281(2) 0.0263(8) Uani 1 1 d . . .
C27 C 1.1461(4) 0.2968(3) 0.0065(2) 0.0406(10) Uani 1 1 d . . .
C28A C 1.0154(6) 0.2797(5) -0.0023(3) 0.111(3) Uani 1 1 d . . .
H28A H 0.9323 0.3267 0.0273 0.166 Uiso 1 1 calc R . .
H28B H 1.0118 0.2175 0.0235 0.166 Uiso 1 1 calc R . .
H28C H 1.0164 0.2836 -0.0635 0.166 Uiso 1 1 calc R . .
C29A C 1.1562(9) 0.3867(5) -0.0413(4) 0.152(4) Uani 1 1 d . . .
H29A H 1.0706 0.4363 -0.0189 0.228 Uiso 1 1 calc R . .
H29B H 1.1659 0.3823 -0.1027 0.228 Uiso 1 1 calc R . .
H29C H 1.2387 0.4009 -0.0340 0.228 Uiso 1 1 calc R . .
C30A C 1.2779(7) 0.2263(5) -0.0351(3) 0.137(3) Uani 1 1 d . . .
H30A H 1.3603 0.2431 -0.0311 0.206 Uiso 1 1 calc R . .
H30B H 1.2803 0.2248 -0.0959 0.206 Uiso 1 1 calc R . .
H30C H 1.2796 0.1648 -0.0057 0.206 Uiso 1 1 calc R . .
C31 C 1.3617(4) 0.1846(2) 0.2667(2) 0.0277(8) Uani 1 1 d . . .
C32 C 1.3088(4) 0.1165(2) 0.3380(2) 0.0373(10) Uani 1 1 d . . .
H32A H 1.2700 0.0776 0.3141 0.056 Uiso 1 1 calc R . .
H32B H 1.2351 0.1515 0.3839 0.056 Uiso 1 1 calc R . .
H32C H 1.3874 0.0769 0.3618 0.056 Uiso 1 1 calc R . .
C33 C 1.4832(4) 0.1264(3) 0.1999(2) 0.0390(10) Uani 1 1 d . . .
H33A H 1.5199 0.1679 0.1532 0.059 Uiso 1 1 calc R . .
H33B H 1.4487 0.0847 0.1764 0.059 Uiso 1 1 calc R . .
H33C H 1.5588 0.0895 0.2276 0.059 Uiso 1 1 calc R . .
C34 C 1.4241(4) 0.2444(2) 0.3053(2) 0.0348(9) Uani 1 1 d . . .
H34A H 1.4587 0.2880 0.2601 0.052 Uiso 1 1 calc R . .
H34B H 1.5023 0.2037 0.3289 0.052 Uiso 1 1 calc R . .
H34C H 1.3508 0.2792 0.3514 0.052 Uiso 1 1 calc R . .
C35 C 0.9019(3) 0.4444(2) 0.2904(3) 0.0363(10) Uani 1 1 d . . .
H35A H 0.8566 0.4926 0.2504 0.044 Uiso 1 1 calc R . .
H35B H 0.9438 0.4746 0.3223 0.044 Uiso 1 1 calc R . .
C36 C 0.7084(4) 0.3802(3) 0.3049(3) 0.0422(10) Uani 1 1 d . . .
H36A H 0.6603 0.4356 0.2734 0.063 Uiso 1 1 calc R . .
H36B H 0.6382 0.3531 0.3450 0.063 Uiso 1 1 calc R . .
H36C H 0.7720 0.3344 0.2641 0.063 Uiso 1 1 calc R . .
C37 C 0.6944(4) 0.4799(2) 0.4111(3) 0.0403(10) Uani 1 1 d . . .
H37A H 0.6072 0.4621 0.4401 0.048 Uiso 1 1 calc R . .
H37B H 0.6676 0.5390 0.3760 0.048 Uiso 1 1 calc R . .
C38 C 0.7594(4) 0.4952(2) 0.4783(3) 0.0388(10) Uani 1 1 d . . .
H38A H 0.8335 0.5275 0.4517 0.047 Uiso 1 1 calc R . .
C39 C 0.8046(5) 0.4263(3) 0.6089(3) 0.0571(13) Uani 1 1 d . . .
H39A H 0.8984 0.4176 0.6194 0.069 Uiso 1 1 calc R . .
H39B H 0.7572 0.3847 0.6509 0.069 Uiso 1 1 calc R . .
C40 C 0.7167(4) 0.5260(3) 0.6167(3) 0.0488(12) Uani 1 1 d . . .
H40A H 0.6426 0.5336 0.6713 0.059 Uiso 1 1 calc R . .
H40B H 0.7760 0.5671 0.6142 0.059 Uiso 1 1 calc R . .
C41 C 0.4667(4) 0.4616(3) 0.1176(2) 0.0409(10) Uani 1 1 d . . .
C42 C 0.5017(6) 0.5351(4) 0.1375(3) 0.0703(16) Uani 1 1 d . . .
H42A H 0.5984 0.5306 0.1299 0.084 Uiso 1 1 calc R . .
C43 C 0.4014(10) 0.6142(5) 0.1676(4) 0.103(3) Uani 1 1 d . . .
H43A H 0.4288 0.6643 0.1794 0.123 Uiso 1 1 calc R . .
C44 C 0.2656(9) 0.6214(4) 0.1806(4) 0.107(3) Uani 1 1 d . . .
H44A H 0.1963 0.6765 0.2020 0.129 Uiso 1 1 calc R . .
C45 C 0.2249(5) 0.5510(4) 0.1635(3) 0.0765(18) Uani 1 1 d . . .
H45A H 0.1274 0.5567 0.1733 0.092 Uiso 1 1 calc R . .
C46 C 0.3244(5) 0.4709(3) 0.1318(3) 0.0505(12) Uani 1 1 d . . .
H46A H 0.2951 0.4218 0.1197 0.061 Uiso 1 1 calc R . .
C47 C 0.5777(5) 0.3756(4) 0.0818(3) 0.089(2) Uani 1 1 d . . .
H47A H 0.6715 0.3824 0.0757 0.133 Uiso 1 1 calc R . .
H47B H 0.5673 0.3672 0.0253 0.133 Uiso 1 1 calc R . .
H47C H 0.5664 0.3213 0.1211 0.133 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ca1 0.0211(4) 0.0221(4) 0.0419(5) -0.0005(4) -0.0041(3) -0.0079(3)
O1 0.0230(14) 0.0355(15) 0.0385(16) 0.0038(13) -0.0054(12) -0.0088(11)
O2 0.0273(14) 0.0333(15) 0.0360(16) -0.0075(12) 0.0030(12) -0.0163(11)
O3 0.0250(14) 0.0445(16) 0.0379(16) -0.0024(13) -0.0077(12) -0.0127(12)
O4 0.0256(14) 0.0334(15) 0.0343(16) 0.0024(12) -0.0057(12) -0.0098(11)
O5 0.0313(15) 0.0256(15) 0.0540(18) -0.0105(13) -0.0073(13) -0.0038(12)
O6 0.0255(15) 0.0324(16) 0.070(2) -0.0148(15) -0.0025(15) -0.0008(12)
N1 0.0201(16) 0.0331(18) 0.0303(17) -0.0021(15) -0.0123(14) -0.0057(13)
N2 0.0263(17) 0.0225(17) 0.046(2) 0.0002(15) -0.0054(15) -0.0107(13)
C1 0.023(2) 0.023(2) 0.042(2) -0.0108(18) 0.0017(18) -0.0051(16)
C2 0.0211(19) 0.028(2) 0.030(2) -0.0012(17) -0.0028(16) -0.0085(16)
C3 0.027(2) 0.0217(19) 0.037(2) -0.0038(17) -0.0071(18) -0.0102(15)
C4 0.021(2) 0.038(2) 0.031(2) -0.0166(18) -0.0019(17) -0.0041(17)
C5 0.026(2) 0.046(3) 0.033(2) -0.0153(19) -0.0050(18) -0.0088(18)
C6 0.021(2) 0.033(2) 0.042(2) -0.0139(19) -0.0095(18) -0.0060(16)
C7 0.025(2) 0.059(3) 0.035(2) -0.017(2) -0.0055(18) -0.0055(19)
C8 0.103(5) 0.314(10) 0.035(3) -0.002(5) -0.006(3) -0.137(6)
C9 0.156(6) 0.095(4) 0.057(3) -0.040(3) 0.026(4) -0.080(4)
C10 0.145(6) 0.137(6) 0.046(4) 0.027(4) 0.027(4) 0.025(5)
C11 0.023(2) 0.044(3) 0.054(3) -0.019(2) -0.0068(19) -0.0077(18)
C12 0.027(2) 0.039(3) 0.114(4) -0.016(3) -0.010(3) -0.016(2)
C13 0.029(2) 0.106(4) 0.061(3) -0.039(3) -0.004(2) -0.027(3)
C14 0.021(2) 0.038(2) 0.043(2) -0.0093(19) -0.0038(18) -0.0100(17)
C15 0.023(2) 0.0214(19) 0.038(2) -0.0034(17) -0.0056(17) -0.0070(15)
C16 0.018(2) 0.031(2) 0.057(3) -0.004(2) -0.0001(19) 0.0010(16)
C17 0.025(2) 0.032(2) 0.042(2) -0.0009(19) 0.0000(18) -0.0141(17)
C18 0.023(2) 0.027(2) 0.032(2) -0.0033(17) -0.0085(17) -0.0105(16)
C19 0.021(2) 0.032(2) 0.036(2) -0.0046(18) 0.0010(17) -0.0068(16)
C20 0.028(2) 0.058(3) 0.044(3) -0.007(2) 0.005(2) -0.022(2)
C21 0.024(2) 0.032(2) 0.036(2) 0.0080(18) -0.0064(18) -0.0170(17)
C22 0.027(2) 0.025(2) 0.049(3) 0.0119(19) -0.0094(19) -0.0112(17)
C23 0.031(2) 0.038(2) 0.044(3) 0.020(2) -0.018(2) -0.0156(19)
C24 0.031(2) 0.043(2) 0.030(2) 0.0096(19) -0.0052(18) -0.0212(19)
C25 0.026(2) 0.032(2) 0.038(2) 0.0073(19) -0.0057(18) -0.0161(17)
C26 0.026(2) 0.0183(19) 0.035(2) 0.0058(17) -0.0071(17) -0.0107(16)
C27 0.042(3) 0.046(3) 0.032(2) 0.020(2) -0.021(2) -0.010(2)
C28A 0.083(4) 0.237(8) 0.048(3) -0.038(4) -0.007(3) -0.090(5)
C29A 0.281(10) 0.199(8) 0.060(4) 0.077(5) -0.075(5) -0.194(8)
C30A 0.124(6) 0.187(7) 0.051(4) -0.039(4) -0.035(4) 0.050(5)
C31 0.027(2) 0.0238(19) 0.033(2) 0.0033(17) -0.0112(17) -0.0077(16)
C32 0.040(2) 0.030(2) 0.044(2) 0.0042(19) -0.019(2) -0.0088(18)
C33 0.034(2) 0.046(3) 0.041(2) -0.006(2) -0.014(2) -0.0111(19)
C34 0.028(2) 0.031(2) 0.048(3) -0.0036(19) -0.0127(19) -0.0088(17)
C35 0.021(2) 0.022(2) 0.059(3) 0.0070(19) -0.0070(19) -0.0028(16)
C36 0.032(2) 0.036(2) 0.061(3) 0.009(2) -0.018(2) -0.0126(18)
C37 0.028(2) 0.023(2) 0.067(3) 0.000(2) -0.009(2) -0.0063(17)
C38 0.020(2) 0.019(2) 0.067(3) -0.001(2) -0.003(2) 0.0010(16)
C39 0.057(3) 0.044(3) 0.070(3) -0.028(3) -0.022(3) 0.001(2)
C40 0.031(2) 0.043(3) 0.072(3) -0.013(2) -0.008(2) -0.010(2)
C41 0.038(3) 0.040(3) 0.034(2) -0.002(2) 0.0026(19) -0.007(2)
C42 0.069(4) 0.099(5) 0.058(3) 0.015(3) -0.012(3) -0.059(4)
C43 0.189(8) 0.070(5) 0.065(4) -0.019(3) 0.009(5) -0.087(5)
C44 0.141(7) 0.031(3) 0.088(5) -0.008(3) 0.056(4) -0.011(4)
C45 0.032(3) 0.076(4) 0.078(4) 0.034(3) 0.016(3) 0.001(3)
C46 0.060(3) 0.047(3) 0.055(3) 0.000(2) -0.016(2) -0.030(2)
C47 0.082(4) 0.082(4) 0.044(3) 0.002(3) 0.009(3) 0.033(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.189(3) . ?
Ca1 O4 2.210(2) . ?
Ca1 O5 2.377(3) . ?
Ca1 O2 2.401(2) . ?
Ca1 N1 2.608(3) . ?
Ca1 N2 2.666(3) . ?
Ca1 C21 3.003(4) . ?
O1 C1 1.325(4) . ?
O2 C18 1.434(4) . ?
O2 C19 1.450(4) . ?
O3 C18 1.399(4) . ?
O3 C20 1.419(4) . ?
O4 C21 1.324(4) . ?
O5 C38 1.440(4) . ?
O5 C39 1.458(5) . ?
O6 C38 1.396(4) . ?
O6 C40 1.451(5) . ?
N1 C16 1.470(4) . ?
N1 C15 1.480(4) . ?
N1 C17 1.480(4) . ?
N2 C36 1.475(4) . ?
N2 C37 1.478(4) . ?
N2 C35 1.510(4) . ?
C1 C2 1.414(5) . ?
C1 C6 1.417(5) . ?
C2 C3 1.398(5) . ?
C2 C15 1.507(5) . ?
C3 C4 1.376(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.412(5) . ?
C4 C7 1.542(5) . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C6 C11 1.549(5) . ?
C7 C9 1.482(6) . ?
C7 C8 1.503(6) . ?
C7 C10 1.518(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.524(5) . ?
C11 C14 1.534(5) . ?
C11 C12 1.535(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.507(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 1.0000 . ?
C19 C20 1.516(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.417(5) . ?
C21 C26 1.431(5) . ?
C22 C23 1.391(5) . ?
C22 C35 1.497(5) . ?
C23 C24 1.396(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(5) . ?
C24 C27 1.528(5) . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C26 C31 1.527(5) . ?
C27 C29A 1.483(6) . ?
C27 C30A 1.494(6) . ?
C27 C28A 1.495(6) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31 C32 1.533(5) . ?
C31 C33 1.534(5) . ?
C31 C34 1.543(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.502(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 1.0000 . ?
C39 C40 1.501(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.379(6) . ?
C41 C46 1.382(5) . ?
C41 C47 1.504(5) . ?
C42 C43 1.363(8) . ?
C42 H42A 0.9500 . ?
C43 C44 1.326(9) . ?
C43 H43A 0.9500 . ?
C44 C45 1.350(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.378(6) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 O4 103.14(9) . . ?
O1 Ca1 O5 98.77(10) . . ?
O4 Ca1 O5 96.01(9) . . ?
O1 Ca1 O2 105.68(9) . . ?
O4 Ca1 O2 103.07(9) . . ?
O5 Ca1 O2 144.36(9) . . ?
O1 Ca1 N1 78.70(9) . . ?
O4 Ca1 N1 171.73(9) . . ?
O5 Ca1 N1 91.64(9) . . ?
O2 Ca1 N1 68.74(9) . . ?
O1 Ca1 N2 165.81(10) . . ?
O4 Ca1 N2 80.16(9) . . ?
O5 Ca1 N2 67.07(9) . . ?
O2 Ca1 N2 86.71(9) . . ?
N1 Ca1 N2 100.04(9) . . ?
O1 Ca1 C21 118.94(10) . . ?
O4 Ca1 C21 23.74(9) . . ?
O5 Ca1 C21 108.93(10) . . ?
O2 Ca1 C21 81.45(9) . . ?
N1 Ca1 C21 149.00(10) . . ?
N2 Ca1 C21 69.00(10) . . ?
C1 O1 Ca1 133.0(2) . . ?
C18 O2 C19 104.0(2) . . ?
C18 O2 Ca1 121.11(19) . . ?
C19 O2 Ca1 134.87(19) . . ?
C18 O3 C20 107.6(3) . . ?
C21 O4 Ca1 114.0(2) . . ?
C38 O5 C39 105.9(3) . . ?
C38 O5 Ca1 122.6(2) . . ?
C39 O5 Ca1 131.3(2) . . ?
C38 O6 C40 104.4(3) . . ?
C16 N1 C15 109.1(3) . . ?
C16 N1 C17 108.7(3) . . ?
C15 N1 C17 108.9(3) . . ?
C16 N1 Ca1 115.0(2) . . ?
C15 N1 Ca1 108.57(18) . . ?
C17 N1 Ca1 106.42(19) . . ?
C36 N2 C37 108.7(3) . . ?
C36 N2 C35 108.4(3) . . ?
C37 N2 C35 109.6(3) . . ?
C36 N2 Ca1 115.8(2) . . ?
C37 N2 Ca1 109.1(2) . . ?
C35 N2 Ca1 105.2(2) . . ?
O1 C1 C2 119.0(3) . . ?
O1 C1 C6 122.8(3) . . ?
C2 C1 C6 118.2(3) . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 C15 119.9(3) . . ?
C1 C2 C15 119.2(3) . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
C3 C4 C5 116.5(3) . . ?
C3 C4 C7 123.2(3) . . ?
C5 C4 C7 120.3(3) . . ?
C6 C5 C4 123.6(3) . . ?
C6 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C11 121.5(3) . . ?
C1 C6 C11 119.8(3) . . ?
C9 C7 C8 109.8(4) . . ?
C9 C7 C10 107.1(5) . . ?
C8 C7 C10 103.1(5) . . ?
C9 C7 C4 113.3(4) . . ?
C8 C7 C4 112.9(3) . . ?
C10 C7 C4 110.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 106.8(3) . . ?
C13 C11 C12 108.3(3) . . ?
C14 C11 C12 109.2(3) . . ?
C13 C11 C6 112.1(3) . . ?
C14 C11 C6 110.0(3) . . ?
C12 C11 C6 110.3(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C2 116.2(3) . . ?
N1 C15 H15A 108.2 . . ?
C2 C15 H15A 108.2 . . ?
N1 C15 H15B 108.2 . . ?
C2 C15 H15B 108.2 . . ?
H15A C15 H15B 107.4 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 C18 114.0(3) . . ?
N1 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N1 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.6 . . ?
O3 C18 O2 105.6(3) . . ?
O3 C18 C17 108.5(3) . . ?
O2 C18 C17 109.8(3) . . ?
O3 C18 H18A 110.9 . . ?
O2 C18 H18A 110.9 . . ?
C17 C18 H18A 110.9 . . ?
O2 C19 C20 103.7(3) . . ?
O2 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
O2 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O3 C20 C19 105.6(3) . . ?
O3 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
O3 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
O4 C21 C22 119.2(3) . . ?
O4 C21 C26 122.0(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 Ca1 97.5(2) . . ?
C26 C21 Ca1 127.0(2) . . ?
C23 C22 C21 120.5(4) . . ?
C23 C22 C35 121.2(3) . . ?
C21 C22 C35 118.1(4) . . ?
C22 C23 C24 122.3(3) . . ?
C22 C23 H23A 118.8 . . ?
C24 C23 H23A 118.8 . . ?
C23 C24 C25 116.2(3) . . ?
C23 C24 C27 121.0(3) . . ?
C25 C24 C27 122.8(4) . . ?
C26 C25 C24 124.6(4) . . ?
C26 C25 H25A 117.7 . . ?
C24 C25 H25A 117.7 . . ?
C25 C26 C21 117.5(3) . . ?
C25 C26 C31 121.2(3) . . ?
C21 C26 C31 121.2(3) . . ?
C29A C27 C30A 104.9(5) . . ?
C29A C27 C28A 108.0(4) . . ?
C30A C27 C28A 112.8(5) . . ?
C29A C27 C24 109.9(4) . . ?
C30A C27 C24 111.1(3) . . ?
C28A C27 C24 109.9(3) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C26 C31 C32 110.9(3) . . ?
C26 C31 C33 113.0(3) . . ?
C32 C31 C33 107.2(3) . . ?
C26 C31 C34 109.8(3) . . ?
C32 C31 C34 108.7(3) . . ?
C33 C31 C34 107.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C22 C35 N2 113.2(3) . . ?
C22 C35 H35A 108.9 . . ?
N2 C35 H35A 108.9 . . ?
C22 C35 H35B 108.9 . . ?
N2 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 C38 112.6(3) . . ?
N2 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
N2 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
O6 C38 O5 105.4(3) . . ?
O6 C38 C37 110.0(3) . . ?
O5 C38 C37 109.5(3) . . ?
O6 C38 H38A 110.6 . . ?
O5 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O5 C39 C40 105.0(4) . . ?
O5 C39 H39A 110.7 . . ?
C40 C39 H39A 110.7 . . ?
O5 C39 H39B 110.7 . . ?
C40 C39 H39B 110.7 . . ?
H39A C39 H39B 108.8 . . ?
O6 C40 C39 103.8(3) . . ?
O6 C40 H40A 111.0 . . ?
C39 C40 H40A 111.0 . . ?
O6 C40 H40B 111.0 . . ?
C39 C40 H40B 111.0 . . ?
H40A C40 H40B 109.0 . . ?
C42 C41 C46 116.7(4) . . ?
C42 C41 C47 121.7(5) . . ?
C46 C41 C47 121.5(4) . . ?
C43 C42 C41 121.8(5) . . ?
C43 C42 H42A 119.1 . . ?
C41 C42 H42A 119.1 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C43 C44 C45 120.5(5) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C45 C46 C41 120.4(4) . . ?
C45 C46 H46A 119.8 . . ?
C41 C46 H46A 119.8 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag




O4 Ca1 O1 C1 150.7(3) . . . . ?
O5 Ca1 O1 C1 52.3(3) . . . . ?
O2 Ca1 O1 C1 -101.5(3) . . . . ?
N1 Ca1 O1 C1 -37.6(3) . . . . ?
N2 Ca1 O1 C1 48.7(5) . . . . ?
C21 Ca1 O1 C1 169.8(3) . . . . ?
O1 Ca1 O2 C18 68.6(2) . . . . ?
O4 Ca1 O2 C18 176.5(2) . . . . ?
O5 Ca1 O2 C18 -62.9(3) . . . . ?
N1 Ca1 O2 C18 -2.2(2) . . . . ?
N2 Ca1 O2 C18 -104.3(2) . . . . ?
C21 Ca1 O2 C18 -173.6(2) . . . . ?
O1 Ca1 O2 C19 -109.9(3) . . . . ?
O4 Ca1 O2 C19 -2.0(3) . . . . ?
O5 Ca1 O2 C19 118.6(3) . . . . ?
N1 Ca1 O2 C19 179.2(3) . . . . ?
N2 Ca1 O2 C19 77.1(3) . . . . ?
C21 Ca1 O2 C19 7.9(3) . . . . ?
O1 Ca1 O4 C21 134.7(2) . . . . ?
O5 Ca1 O4 C21 -124.8(2) . . . . ?
O2 Ca1 O4 C21 24.9(2) . . . . ?
N2 Ca1 O4 C21 -59.4(2) . . . . ?
O1 Ca1 O5 C38 168.7(2) . . . . ?
O4 Ca1 O5 C38 64.4(2) . . . . ?
O2 Ca1 O5 C38 -58.1(3) . . . . ?
N1 Ca1 O5 C38 -112.4(2) . . . . ?
N2 Ca1 O5 C38 -12.2(2) . . . . ?
C21 Ca1 O5 C38 44.0(3) . . . . ?
O1 Ca1 O5 C39 -4.3(3) . . . . ?
O4 Ca1 O5 C39 -108.6(3) . . . . ?
O2 Ca1 O5 C39 128.9(3) . . . . ?
N1 Ca1 O5 C39 74.5(3) . . . . ?
N2 Ca1 O5 C39 174.7(3) . . . . ?
C21 Ca1 O5 C39 -129.1(3) . . . . ?
O1 Ca1 N1 C16 105.3(2) . . . . ?
O5 Ca1 N1 C16 6.7(2) . . . . ?
O2 Ca1 N1 C16 -142.8(2) . . . . ?
N2 Ca1 N1 C16 -60.3(2) . . . . ?
C21 Ca1 N1 C16 -126.0(3) . . . . ?
O1 Ca1 N1 C15 -17.3(2) . . . . ?
O5 Ca1 N1 C15 -115.9(2) . . . . ?
O2 Ca1 N1 C15 94.7(2) . . . . ?
N2 Ca1 N1 C15 177.1(2) . . . . ?
C21 Ca1 N1 C15 111.5(2) . . . . ?
O1 Ca1 N1 C17 -134.3(2) . . . . ?
O5 Ca1 N1 C17 127.0(2) . . . . ?
O2 Ca1 N1 C17 -22.42(19) . . . . ?
N2 Ca1 N1 C17 60.0(2) . . . . ?
C21 Ca1 N1 C17 -5.6(3) . . . . ?
O1 Ca1 N2 C36 -133.8(4) . . . . ?
O4 Ca1 N2 C36 121.4(2) . . . . ?
O5 Ca1 N2 C36 -137.8(3) . . . . ?
O2 Ca1 N2 C36 17.5(2) . . . . ?
N1 Ca1 N2 C36 -50.2(3) . . . . ?
C21 Ca1 N2 C36 99.6(3) . . . . ?
O1 Ca1 N2 C37 -10.9(5) . . . . ?
O4 Ca1 N2 C37 -115.7(2) . . . . ?
O5 Ca1 N2 C37 -14.9(2) . . . . ?
O2 Ca1 N2 C37 140.4(2) . . . . ?
N1 Ca1 N2 C37 72.6(2) . . . . ?
C21 Ca1 N2 C37 -137.5(2) . . . . ?
O1 Ca1 N2 C35 106.5(4) . . . . ?
O4 Ca1 N2 C35 1.7(2) . . . . ?
O5 Ca1 N2 C35 102.6(2) . . . . ?
O2 Ca1 N2 C35 -102.2(2) . . . . ?
N1 Ca1 N2 C35 -169.9(2) . . . . ?
C21 Ca1 N2 C35 -20.1(2) . . . . ?
Ca1 O1 C1 C2 49.1(4) . . . . ?
Ca1 O1 C1 C6 -133.4(3) . . . . ?
O1 C1 C2 C3 -177.7(3) . . . . ?
C6 C1 C2 C3 4.7(5) . . . . ?
O1 C1 C2 C15 7.4(5) . . . . ?
C6 C1 C2 C15 -170.2(3) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C15 C2 C3 C4 173.1(3) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C2 C3 C4 C7 -178.1(3) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C7 C4 C5 C6 178.8(3) . . . . ?
C4 C5 C6 C1 0.6(6) . . . . ?
C4 C5 C6 C11 -177.1(3) . . . . ?
O1 C1 C6 C5 178.4(3) . . . . ?
C2 C1 C6 C5 -4.1(5) . . . . ?
O1 C1 C6 C11 -3.8(5) . . . . ?
C2 C1 C6 C11 173.7(3) . . . . ?
C3 C4 C7 C9 -133.1(4) . . . . ?
C5 C4 C7 C9 50.7(5) . . . . ?
C3 C4 C7 C8 -7.6(6) . . . . ?
C5 C4 C7 C8 176.3(5) . . . . ?
C3 C4 C7 C10 107.0(5) . . . . ?
C5 C4 C7 C10 -69.1(5) . . . . ?
C5 C6 C11 C13 1.9(5) . . . . ?
C1 C6 C11 C13 -175.8(3) . . . . ?
C5 C6 C11 C14 120.5(4) . . . . ?
C1 C6 C11 C14 -57.1(4) . . . . ?
C5 C6 C11 C12 -118.9(4) . . . . ?
C1 C6 C11 C12 63.4(4) . . . . ?
C16 N1 C15 C2 -62.9(4) . . . . ?
C17 N1 C15 C2 178.7(3) . . . . ?
Ca1 N1 C15 C2 63.2(3) . . . . ?
C3 C2 C15 N1 116.5(4) . . . . ?
C1 C2 C15 N1 -68.6(4) . . . . ?
C16 N1 C17 C18 170.5(3) . . . . ?
C15 N1 C17 C18 -70.8(4) . . . . ?
Ca1 N1 C17 C18 46.1(3) . . . . ?
C20 O3 C18 O2 31.3(3) . . . . ?
C20 O3 C18 C17 149.0(3) . . . . ?
C19 O2 C18 O3 -37.7(3) . . . . ?
Ca1 O2 C18 O3 143.36(19) . . . . ?
C19 O2 C18 C17 -154.6(3) . . . . ?
Ca1 O2 C18 C17 26.5(3) . . . . ?
N1 C17 C18 O3 -164.7(3) . . . . ?
N1 C17 C18 O2 -49.7(4) . . . . ?
C18 O2 C19 C20 28.9(3) . . . . ?
Ca1 O2 C19 C20 -152.4(2) . . . . ?
C18 O3 C20 C19 -12.4(4) . . . . ?
O2 C19 C20 O3 -10.6(4) . . . . ?
Ca1 O4 C21 C22 66.9(4) . . . . ?
Ca1 O4 C21 C26 -111.5(3) . . . . ?
O1 Ca1 C21 O4 -52.3(3) . . . . ?
O5 Ca1 C21 O4 59.7(2) . . . . ?
O2 Ca1 C21 O4 -155.5(2) . . . . ?
N1 Ca1 C21 O4 -171.3(2) . . . . ?
N2 Ca1 C21 O4 114.7(2) . . . . ?
O1 Ca1 C21 C22 -178.2(2) . . . . ?
O4 Ca1 C21 C22 -125.9(4) . . . . ?
O5 Ca1 C21 C22 -66.3(2) . . . . ?
O2 Ca1 C21 C22 78.5(2) . . . . ?
N1 Ca1 C21 C22 62.7(3) . . . . ?
N2 Ca1 C21 C22 -11.2(2) . . . . ?
O1 Ca1 C21 C26 46.7(3) . . . . ?
O4 Ca1 C21 C26 99.0(4) . . . . ?
O5 Ca1 C21 C26 158.7(3) . . . . ?
O2 Ca1 C21 C26 -56.5(3) . . . . ?
N1 Ca1 C21 C26 -72.3(4) . . . . ?
N2 Ca1 C21 C26 -146.3(3) . . . . ?
O4 C21 C22 C23 -177.5(3) . . . . ?
C26 C21 C22 C23 1.0(5) . . . . ?
Ca1 C21 C22 C23 -138.9(3) . . . . ?
O4 C21 C22 C35 7.5(5) . . . . ?
C26 C21 C22 C35 -174.0(3) . . . . ?
Ca1 C21 C22 C35 46.1(3) . . . . ?
C21 C22 C23 C24 1.0(5) . . . . ?
C35 C22 C23 C24 175.8(3) . . . . ?
C22 C23 C24 C25 -1.7(5) . . . . ?
C22 C23 C24 C27 -179.8(3) . . . . ?
C23 C24 C25 C26 0.4(5) . . . . ?
C27 C24 C25 C26 178.5(3) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C24 C25 C26 C31 -178.6(3) . . . . ?
O4 C21 C26 C25 176.3(3) . . . . ?
C22 C21 C26 C25 -2.2(5) . . . . ?
Ca1 C21 C26 C25 124.8(3) . . . . ?
O4 C21 C26 C31 -3.7(5) . . . . ?
C22 C21 C26 C31 177.9(3) . . . . ?
Ca1 C21 C26 C31 -55.1(4) . . . . ?
C23 C24 C27 C29A 61.6(5) . . . . ?
C25 C24 C27 C29A -116.4(5) . . . . ?
C23 C24 C27 C30A 177.3(5) . . . . ?
C25 C24 C27 C30A -0.7(6) . . . . ?
C23 C24 C27 C28A -57.2(5) . . . . ?
C25 C24 C27 C28A 124.8(4) . . . . ?
C25 C26 C31 C32 -115.9(4) . . . . ?
C21 C26 C31 C32 64.1(4) . . . . ?
C25 C26 C31 C33 4.6(4) . . . . ?
C21 C26 C31 C33 -175.5(3) . . . . ?
C25 C26 C31 C34 124.0(3) . . . . ?
C21 C26 C31 C34 -56.0(4) . . . . ?
C23 C22 C35 N2 106.9(4) . . . . ?
C21 C22 C35 N2 -78.1(4) . . . . ?
C36 N2 C35 C22 -70.7(4) . . . . ?
C37 N2 C35 C22 170.8(3) . . . . ?
Ca1 N2 C35 C22 53.7(3) . . . . ?
C36 N2 C37 C38 166.1(3) . . . . ?
C35 N2 C37 C38 -75.5(4) . . . . ?
Ca1 N2 C37 C38 39.1(3) . . . . ?
C40 O6 C38 O5 40.5(3) . . . . ?
C40 O6 C38 C37 158.4(3) . . . . ?
C39 O5 C38 O6 -30.1(4) . . . . ?
Ca1 O5 C38 O6 155.4(2) . . . . ?
C39 O5 C38 C37 -148.4(3) . . . . ?
Ca1 O5 C38 C37 37.0(4) . . . . ?
N2 C37 C38 O6 -165.2(3) . . . . ?
N2 C37 C38 O5 -49.8(4) . . . . ?
C38 O5 C39 C40 8.0(4) . . . . ?
Ca1 O5 C39 C40 -178.1(2) . . . . ?
C38 O6 C40 C39 -34.5(4) . . . . ?
O5 C39 C40 O6 15.7(4) . . . . ?
C46 C41 C42 C43 -1.5(7) . . . . ?
C47 C41 C42 C43 178.1(5) . . . . ?
C41 C42 C43 C44 1.5(9) . . . . ?
C42 C43 C44 C45 -0.5(10) . . . . ?
C43 C44 C45 C46 -0.4(9) . . . . ?
C44 C45 C46 C41 0.3(8) . . . . ?
C42 C41 C46 C45 0.6(6) . . . . ?
C47 C41 C46 C45 -179.0(4) . . . . ?

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
C12 H12C O1 0.98 2.40 3.054(5) 123.8 .
C14 H14A O3 0.98 2.56 3.485(4) 158.1 2_756
C14 H14C O1 0.98 2.34 3.001(4) 123.9 .
C32 H32B O4 0.98 2.45 3.094(4) 122.6 .
C34 H34B O3 0.98 2.44 3.361(4) 156.0 1_655
C34 H34C O4 0.98 2.34 2.999(4) 124.2 .
C40 H40B O4 0.99 2.54 3.511(5) 167.8 2_766

_diffrn_measured_fraction_theta_max 0.899
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 962645'
#######################################################################
#
#                 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_szaf

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H64 N2 O6 Zn, C H2 Cl2'
_chemical_formula_sum            'C41 H66 Cl2 N2 O6 Zn'
_chemical_formula_weight         819.23

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   18.403(4)
_cell_length_b                   19.279(4)
_cell_length_c                   25.718(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.61(2)
_cell_angle_gamma                90.00
_cell_volume                     8540(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3504
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'Kuma KM-4 CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43167
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.04
_reflns_number_total             7540
_reflns_number_gt                4984
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1180P)^2^+55.4160P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7540
_refine_ls_number_parameters     489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.1994
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.22224(4) 0.7500 0.0199(2) Uani 1 2 d S . .
N1 N 0.4010(2) 0.1918(2) 0.68378(17) 0.0257(10) Uani 1 1 d . . .
O1 O 0.5497(2) 0.26924(19) 0.70557(15) 0.0302(9) Uani 1 1 d . . .
O2 O 0.4346(2) 0.0932(3) 0.78244(18) 0.0512(13) Uani 1 1 d . . .
C1 C 0.5115(3) 0.2976(3) 0.6561(2) 0.0259(11) Uani 1 1 d . . .
C2 C 0.4455(3) 0.2644(3) 0.6190(2) 0.0281(12) Uani 1 1 d . . .
C3 C 0.4040(3) 0.2953(3) 0.5675(2) 0.0326(13) Uani 1 1 d . . .
H1 H 0.3587 0.2727 0.5435 0.039 Uiso 1 1 calc R . .
C4 C 0.4266(3) 0.3576(3) 0.5505(2) 0.0249(11) Uani 1 1 d . . .
C5 C 0.4950(3) 0.3877(3) 0.5875(2) 0.0241(11) Uani 1 1 d . . .
H2 H 0.5134 0.4291 0.5763 0.029 Uiso 1 1 calc R . .
C6 C 0.5375(3) 0.3602(3) 0.6399(2) 0.0240(11) Uani 1 1 d . . .
C7 C 0.3857(3) 0.3911(3) 0.4940(2) 0.0284(12) Uani 1 1 d . . .
C8 C 0.3608(3) 0.4660(3) 0.5016(2) 0.0358(13) Uani 1 1 d . . .
H3A H 0.3257 0.4649 0.5227 0.054 Uiso 1 1 calc R . .
H3B H 0.3340 0.4868 0.4650 0.054 Uiso 1 1 calc R . .
H3C H 0.4068 0.4936 0.5217 0.054 Uiso 1 1 calc R . .
C9 C 0.3134(4) 0.3512(3) 0.4594(2) 0.0460(17) Uani 1 1 d . . .
H4A H 0.3278 0.3034 0.4542 0.069 Uiso 1 1 calc R . .
H4B H 0.2901 0.3736 0.4231 0.069 Uiso 1 1 calc R . .
H4C H 0.2760 0.3509 0.4787 0.069 Uiso 1 1 calc R . .
C10 C 0.4407(4) 0.3938(3) 0.4612(2) 0.0399(15) Uani 1 1 d . . .
H5A H 0.4572 0.3467 0.4563 0.060 Uiso 1 1 calc R . .
H5B H 0.4864 0.4218 0.4815 0.060 Uiso 1 1 calc R . .
H5C H 0.4139 0.4148 0.4247 0.060 Uiso 1 1 calc R . .
C11 C 0.6112(3) 0.3966(3) 0.6781(2) 0.0285(12) Uani 1 1 d . . .
C12 C 0.6811(3) 0.3469(3) 0.6911(3) 0.0417(15) Uani 1 1 d . . .
H6A H 0.6883 0.3337 0.6564 0.063 Uiso 1 1 calc R . .
H6B H 0.6713 0.3052 0.7094 0.063 Uiso 1 1 calc R . .
H6C H 0.7280 0.3700 0.7156 0.063 Uiso 1 1 calc R . .
C13 C 0.5995(4) 0.4184(3) 0.7321(2) 0.0367(14) Uani 1 1 d . . .
H7A H 0.6465 0.4415 0.7566 0.055 Uiso 1 1 calc R . .
H7B H 0.5890 0.3772 0.7507 0.055 Uiso 1 1 calc R . .
H7C H 0.5554 0.4504 0.7233 0.055 Uiso 1 1 calc R . .
C14 C 0.6306(4) 0.4623(3) 0.6524(3) 0.0433(16) Uani 1 1 d . . .
H8A H 0.6386 0.4506 0.6178 0.065 Uiso 1 1 calc R . .
H8B H 0.6780 0.4833 0.6785 0.065 Uiso 1 1 calc R . .
H8C H 0.5876 0.4954 0.6446 0.065 Uiso 1 1 calc R . .
C15 C 0.4222(4) 0.1933(3) 0.6323(2) 0.0345(13) Uani 1 1 d . . .
H9A H 0.3773 0.1768 0.6004 0.041 Uiso 1 1 calc R . .
H9B H 0.4657 0.1607 0.6373 0.041 Uiso 1 1 calc R . .
C16 C 0.3382(3) 0.2421(3) 0.6776(3) 0.0389(14) Uani 1 1 d . . .
H10A H 0.2917 0.2281 0.6466 0.058 Uiso 1 1 calc R . .
H10B H 0.3547 0.2883 0.6701 0.058 Uiso 1 1 calc R . .
H10C H 0.3265 0.2435 0.7119 0.058 Uiso 1 1 calc R . .
C17 C 0.3744(4) 0.1201(3) 0.6880(3) 0.0448(16) Uani 1 1 d . . .
H11A H 0.4129 0.0869 0.6836 0.054 Uiso 1 1 calc R . .
H11B H 0.3245 0.1120 0.6573 0.054 Uiso 1 1 calc R . .
C18 C 0.3636(5) 0.1063(4) 0.7436(3) 0.057(2) Uani 1 1 d . . .
H12 H 0.3443 0.1504 0.7547 0.068 Uiso 1 1 calc R . .
O3 O 0.3080(3) 0.0574(3) 0.7378(2) 0.0646(15) Uani 1 1 d . . .
C19 C 0.4125(5) 0.0472(6) 0.8201(4) 0.084(3) Uani 1 1 d . . .
H13A H 0.4104 0.0737 0.8525 0.101 Uiso 1 1 calc R . .
H13B H 0.4511 0.0095 0.8338 0.101 Uiso 1 1 calc R . .
C20 C 0.3350(5) 0.0176(5) 0.7886(3) 0.068(2) Uani 1 1 d . . .
H14A H 0.3392 -0.0322 0.7807 0.082 Uiso 1 1 calc R . .
H14B H 0.2994 0.0228 0.8095 0.082 Uiso 1 1 calc R . .
Zn2 Zn 0.0000 0.22061(4) 0.7500 0.0244(2) Uani 1 2 d S . .
N2 N 0.1015(3) 0.1910(2) 0.73564(19) 0.0331(11) Uani 1 1 d . . .
O4 O -0.0452(3) 0.2729(3) 0.6821(2) 0.0633(16) Uani 1 1 d . . .
O5 O 0.0663(3) 0.1128(3) 0.8189(2) 0.0698(17) Uani 1 1 d . . .
C21 C -0.0032(4) 0.3037(4) 0.6555(3) 0.052(2) Uani 1 1 d . . .
C22 C 0.0616(4) 0.2685(4) 0.6509(3) 0.0518(18) Uani 1 1 d . . .
C23 C 0.1086(4) 0.3051(5) 0.6263(3) 0.072(3) Uani 1 1 d . . .
H21 H 0.1576 0.2861 0.6294 0.087 Uiso 1 1 calc R . .
C24 C 0.0860(4) 0.3672(3) 0.5978(3) 0.0394(15) Uani 1 1 d . . .
C25 C 0.0142(4) 0.3923(3) 0.5955(3) 0.0385(15) Uani 1 1 d . . .
H22 H -0.0059 0.4316 0.5727 0.046 Uiso 1 1 calc R . .
C26 C -0.0305(3) 0.3643(3) 0.6240(2) 0.0289(12) Uani 1 1 d . . .
C27 C 0.1307(4) 0.3996(3) 0.5638(3) 0.0518(19) Uani 1 1 d . . .
C28 C 0.1250(4) 0.4782(3) 0.5624(3) 0.0445(16) Uani 1 1 d . . .
H23A H 0.1495 0.4966 0.6001 0.067 Uiso 1 1 calc R . .
H23B H 0.0703 0.4920 0.5478 0.067 Uiso 1 1 calc R . .
H23C H 0.1516 0.4967 0.5384 0.067 Uiso 1 1 calc R . .
C29 C 0.0890(7) 0.3777(5) 0.5007(4) 0.086(3) Uani 1 1 d . . .
H24A H 0.0898 0.3271 0.4975 0.129 Uiso 1 1 calc R . .
H24B H 0.1165 0.3985 0.4781 0.129 Uiso 1 1 calc R . .
H24C H 0.0351 0.3940 0.4875 0.129 Uiso 1 1 calc R . .
C30 C 0.2120(6) 0.3764(7) 0.5820(7) 0.151(7) Uani 1 1 d . . .
H25A H 0.2386 0.3893 0.6209 0.226 Uiso 1 1 calc R . .
H25B H 0.2380 0.3985 0.5589 0.226 Uiso 1 1 calc R . .
H25C H 0.2137 0.3259 0.5782 0.226 Uiso 1 1 calc R . .
C31 C -0.1076(4) 0.3968(3) 0.6218(3) 0.0443(17) Uani 1 1 d . . .
C32 C -0.1255(5) 0.4636(4) 0.5858(4) 0.078(3) Uani 1 1 d . . .
H26A H -0.1748 0.4834 0.5852 0.117 Uiso 1 1 calc R . .
H26B H -0.1292 0.4521 0.5479 0.117 Uiso 1 1 calc R . .
H26C H -0.0838 0.4974 0.6017 0.117 Uiso 1 1 calc R . .
C33 C -0.1012(4) 0.4190(3) 0.6808(3) 0.0534(19) Uani 1 1 d . . .
H27A H -0.1504 0.4397 0.6796 0.080 Uiso 1 1 calc R . .
H27B H -0.0594 0.4532 0.6950 0.080 Uiso 1 1 calc R . .
H27C H -0.0896 0.3784 0.7052 0.080 Uiso 1 1 calc R . .
C34 C -0.1738(4) 0.3455(5) 0.5981(3) 0.064(2) Uani 1 1 d . . .
H28A H -0.2225 0.3668 0.5972 0.096 Uiso 1 1 calc R . .
H28B H -0.1636 0.3039 0.6214 0.096 Uiso 1 1 calc R . .
H28C H -0.1779 0.3327 0.5603 0.096 Uiso 1 1 calc R . .
C35 C 0.0838(5) 0.1945(4) 0.6737(3) 0.0545(18) Uani 1 1 d . . .
H29A H 0.0405 0.1625 0.6547 0.065 Uiso 1 1 calc R . .
H29B H 0.1299 0.1790 0.6655 0.065 Uiso 1 1 calc R . .
C36 C 0.1608(5) 0.2377(6) 0.7613(5) 0.118(5) Uani 1 1 d . . .
H30A H 0.2079 0.2238 0.7545 0.176 Uiso 1 1 calc R . .
H30B H 0.1712 0.2380 0.8014 0.176 Uiso 1 1 calc R . .
H30C H 0.1452 0.2843 0.7462 0.176 Uiso 1 1 calc R . .
C37 C 0.1180(5) 0.1142(4) 0.7483(3) 0.063(2) Uani 1 1 d . . .
H31A H 0.0741 0.0869 0.7231 0.076 Uiso 1 1 calc R . .
H31B H 0.1651 0.1014 0.7402 0.076 Uiso 1 1 calc R . .
O6 O 0.1956(4) 0.1022(5) 0.8460(2) 0.128(4) Uani 1 1 d . . .
C39 C 0.0964(7) 0.1232(8) 0.8789(4) 0.122(5) Uani 1 1 d . . .
H32A H 0.0670 0.0953 0.8971 0.147 Uiso 1 1 calc R . .
H32B H 0.0936 0.1727 0.8883 0.147 Uiso 1 1 calc R . .
C40 C 0.1786(6) 0.0995(10) 0.8962(4) 0.169(8) Uani 1 1 d . . .
H33A H 0.2134 0.1306 0.9248 0.203 Uiso 1 1 calc R . .
H33B H 0.1842 0.0517 0.9111 0.203 Uiso 1 1 calc R . .
C38 C 0.1298(6) 0.0947(4) 0.8059(3) 0.069(2) Uani 1 1 d . . .
H34 H 0.1248 0.0431 0.8032 0.083 Uiso 1 1 calc R . .
C41A C 0.9279(5) 0.2605(5) 0.4790(5) 0.078(3) Uani 0.69(2) 1 d P A 1
H40A H 0.9679 0.2425 0.4649 0.094 Uiso 0.69(2) 1 calc PR A 1
H40B H 0.9539 0.2828 0.5155 0.094 Uiso 0.69(2) 1 calc PR A 1
Cl1A Cl 0.8651(3) 0.1937(4) 0.4838(2) 0.0687(18) Uani 0.69(2) 1 d P A 1
Cl2A Cl 0.8650(3) 0.3198(4) 0.4311(4) 0.113(2) Uani 0.69(2) 1 d P A 1
C41B C 0.9279(5) 0.2605(5) 0.4790(5) 0.078(3) Uani 0.31(2) 1 d P A 2
H41A H 0.9394 0.2339 0.4499 0.094 Uiso 0.31(2) 1 calc PR A 2
H41B H 0.9770 0.2636 0.5112 0.094 Uiso 0.31(2) 1 calc PR A 2
Cl1B Cl 0.9029(19) 0.3476(10) 0.4529(7) 0.114(9) Uani 0.31(2) 1 d P A 2
Cl2B Cl 0.8651(12) 0.2118(13) 0.4993(12) 0.148(9) Uani 0.31(2) 1 d P A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0195(4) 0.0241(4) 0.0151(4) 0.000 0.0047(3) 0.000
N1 0.030(2) 0.025(2) 0.019(2) -0.0025(18) 0.0058(19) -0.0110(18)
O1 0.032(2) 0.035(2) 0.0208(19) 0.0072(16) 0.0063(16) -0.0059(16)
O2 0.033(2) 0.088(4) 0.035(2) 0.026(2) 0.015(2) 0.017(2)
C1 0.030(3) 0.027(3) 0.018(3) 0.001(2) 0.006(2) 0.000(2)
C2 0.035(3) 0.026(3) 0.021(3) -0.003(2) 0.007(2) -0.006(2)
C3 0.032(3) 0.040(3) 0.021(3) -0.001(2) 0.003(2) -0.009(2)
C4 0.032(3) 0.024(3) 0.018(3) 0.003(2) 0.009(2) 0.003(2)
C5 0.030(3) 0.023(3) 0.018(3) 0.001(2) 0.007(2) -0.002(2)
C6 0.027(3) 0.026(3) 0.019(3) 0.002(2) 0.008(2) 0.000(2)
C7 0.030(3) 0.034(3) 0.017(3) 0.002(2) 0.002(2) 0.003(2)
C8 0.034(3) 0.044(4) 0.027(3) 0.006(3) 0.008(2) 0.006(3)
C9 0.054(4) 0.048(4) 0.020(3) 0.001(3) -0.007(3) -0.011(3)
C10 0.053(4) 0.047(4) 0.021(3) 0.012(3) 0.014(3) 0.015(3)
C11 0.026(3) 0.030(3) 0.022(3) 0.006(2) -0.001(2) -0.007(2)
C12 0.026(3) 0.054(4) 0.042(4) 0.012(3) 0.008(3) -0.004(3)
C13 0.045(3) 0.031(3) 0.026(3) -0.003(2) 0.002(3) -0.008(3)
C14 0.035(3) 0.046(4) 0.036(3) 0.013(3) -0.003(3) -0.017(3)
C15 0.049(3) 0.036(3) 0.017(3) -0.004(2) 0.010(2) -0.005(3)
C16 0.025(3) 0.050(4) 0.032(3) -0.008(3) -0.001(2) -0.003(3)
C17 0.058(4) 0.040(4) 0.029(3) -0.003(3) 0.007(3) -0.028(3)
C18 0.083(5) 0.046(4) 0.026(3) 0.006(3) 0.001(3) -0.038(4)
O3 0.045(3) 0.097(4) 0.047(3) 0.024(3) 0.010(2) -0.013(3)
C19 0.070(6) 0.117(8) 0.057(5) 0.033(5) 0.012(4) -0.022(5)
C20 0.072(5) 0.072(6) 0.061(5) 0.018(4) 0.024(4) -0.011(4)
Zn2 0.0354(5) 0.0202(4) 0.0240(5) 0.000 0.0183(4) 0.000
N2 0.046(3) 0.035(3) 0.026(2) 0.009(2) 0.021(2) 0.017(2)
O4 0.061(3) 0.076(4) 0.078(4) 0.051(3) 0.055(3) 0.038(3)
O5 0.070(3) 0.109(5) 0.029(3) 0.011(3) 0.016(2) -0.036(3)
C21 0.054(4) 0.063(4) 0.061(5) 0.039(4) 0.047(4) 0.028(3)
C22 0.060(4) 0.051(4) 0.051(4) 0.018(3) 0.028(4) 0.014(3)
C23 0.056(4) 0.104(7) 0.079(6) 0.065(5) 0.052(4) 0.046(4)
C24 0.045(3) 0.045(4) 0.040(4) 0.015(3) 0.029(3) 0.008(3)
C25 0.047(4) 0.032(3) 0.049(4) 0.019(3) 0.032(3) 0.014(3)
C26 0.036(3) 0.025(3) 0.031(3) 0.003(2) 0.019(2) 0.006(2)
C27 0.068(5) 0.042(4) 0.071(5) 0.019(3) 0.057(4) 0.011(3)
C28 0.060(4) 0.043(4) 0.042(4) -0.008(3) 0.032(3) -0.016(3)
C29 0.161(10) 0.060(5) 0.073(6) -0.022(5) 0.086(7) -0.042(6)
C30 0.105(8) 0.147(11) 0.263(17) 0.133(12) 0.144(11) 0.059(8)
C31 0.044(4) 0.053(4) 0.048(4) 0.032(3) 0.030(3) 0.026(3)
C32 0.077(6) 0.084(6) 0.097(7) 0.061(5) 0.061(5) 0.049(5)
C33 0.076(5) 0.033(3) 0.075(5) 0.003(3) 0.056(4) 0.009(3)
C34 0.033(3) 0.122(7) 0.039(4) 0.008(4) 0.014(3) -0.008(4)
C35 0.067(5) 0.062(5) 0.049(4) -0.009(4) 0.039(4) -0.009(4)
C36 0.051(5) 0.197(12) 0.132(9) -0.122(9) 0.065(6) -0.057(6)
C37 0.077(5) 0.056(5) 0.067(5) 0.018(4) 0.038(4) 0.024(4)
O6 0.076(4) 0.272(11) 0.036(3) 0.008(5) 0.021(3) -0.052(6)
C39 0.115(9) 0.214(15) 0.036(5) 0.035(7) 0.025(6) -0.024(9)
C40 0.072(7) 0.39(3) 0.039(5) 0.054(10) 0.013(5) -0.009(11)
C38 0.120(8) 0.046(4) 0.035(4) 0.020(3) 0.020(5) 0.025(5)
C41A 0.053(5) 0.069(6) 0.119(8) 0.026(5) 0.038(5) 0.022(4)
Cl1A 0.0423(19) 0.107(4) 0.059(3) -0.018(3) 0.0206(16) -0.024(2)
Cl2A 0.083(3) 0.062(3) 0.171(6) 0.002(4) 0.016(3) 0.019(2)
C41B 0.053(5) 0.069(6) 0.119(8) 0.026(5) 0.038(5) 0.022(4)
Cl1B 0.20(2) 0.062(9) 0.086(9) 0.039(7) 0.060(11) 0.073(11)
Cl2B 0.074(7) 0.198(16) 0.183(18) -0.117(15) 0.061(10) -0.035(8)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.923(4) 2_656 ?
Zn1 O1 1.923(4) . ?
Zn1 N1 2.092(4) 2_656 ?
Zn1 N1 2.092(4) . ?
N1 C16 1.474(7) . ?
N1 C17 1.483(7) . ?
N1 C15 1.505(7) . ?
O1 C1 1.334(6) . ?
O2 C18 1.360(8) . ?
O2 C19 1.473(9) . ?
C1 C2 1.407(7) . ?
C1 C6 1.415(7) . ?
C2 C3 1.407(8) . ?
C2 C15 1.512(8) . ?
C3 C4 1.392(8) . ?
C3 H1 0.9500 . ?
C4 C5 1.409(7) . ?
C4 C7 1.524(7) . ?
C5 C6 1.402(7) . ?
C5 H2 0.9500 . ?
C6 C11 1.536(7) . ?
C7 C9 1.523(8) . ?
C7 C10 1.531(8) . ?
C7 C8 1.547(8) . ?
C8 H3A 0.9800 . ?
C8 H3B 0.9800 . ?
C8 H3C 0.9800 . ?
C9 H4A 0.9800 . ?
C9 H4B 0.9800 . ?
C9 H4C 0.9800 . ?
C10 H5A 0.9800 . ?
C10 H5B 0.9800 . ?
C10 H5C 0.9800 . ?
C11 C14 1.527(8) . ?
C11 C13 1.538(8) . ?
C11 C12 1.543(8) . ?
C12 H6A 0.9800 . ?
C12 H6B 0.9800 . ?
C12 H6C 0.9800 . ?
C13 H7A 0.9800 . ?
C13 H7B 0.9800 . ?
C13 H7C 0.9800 . ?
C14 H8A 0.9800 . ?
C14 H8B 0.9800 . ?
C14 H8C 0.9800 . ?
C15 H9A 0.9900 . ?
C15 H9B 0.9900 . ?
C16 H10A 0.9800 . ?
C16 H10B 0.9800 . ?
C16 H10C 0.9800 . ?
C17 C18 1.535(9) . ?
C17 H11A 0.9900 . ?
C17 H11B 0.9900 . ?
C18 O3 1.359(8) . ?
C18 H12 1.0000 . ?
O3 C20 1.444(9) . ?
C19 C20 1.484(12) . ?
C19 H13A 0.9900 . ?
C19 H13B 0.9900 . ?
C20 H14A 0.9900 . ?
C20 H14B 0.9900 . ?
Zn2 O4 1.933(5) 2_556 ?
Zn2 O4 1.933(5) . ?
Zn2 N2 2.106(4) . ?
Zn2 N2 2.106(4) 2_556 ?
N2 C36 1.390(9) . ?
N2 C35 1.510(8) . ?
N2 C37 1.524(8) . ?
O4 C21 1.337(7) . ?
O5 C38 1.367(10) . ?
O5 C39 1.460(10) . ?
C21 C26 1.410(8) . ?
C21 C22 1.414(9) . ?
C22 C23 1.426(10) . ?
C22 C35 1.543(10) . ?
C23 C24 1.389(9) . ?
C23 H21 0.9500 . ?
C24 C25 1.388(8) . ?
C24 C27 1.529(8) . ?
C25 C26 1.388(8) . ?
C25 H22 0.9500 . ?
C26 C31 1.534(8) . ?
C27 C30 1.472(12) . ?
C27 C28 1.518(9) . ?
C27 C29 1.589(12) . ?
C28 H23A 0.9800 . ?
C28 H23B 0.9800 . ?
C28 H23C 0.9800 . ?
C29 H24A 0.9800 . ?
C29 H24B 0.9800 . ?
C29 H24C 0.9800 . ?
C30 H25A 0.9800 . ?
C30 H25B 0.9800 . ?
C30 H25C 0.9800 . ?
C31 C34 1.520(10) . ?
C31 C33 1.539(10) . ?
C31 C32 1.552(9) . ?
C32 H26A 0.9800 . ?
C32 H26B 0.9800 . ?
C32 H26C 0.9800 . ?
C33 H27A 0.9800 . ?
C33 H27B 0.9800 . ?
C33 H27C 0.9800 . ?
C34 H28A 0.9800 . ?
C34 H28B 0.9800 . ?
C34 H28C 0.9800 . ?
C35 H29A 0.9900 . ?
C35 H29B 0.9900 . ?
C36 H30A 0.9800 . ?
C36 H30B 0.9800 . ?
C36 H30C 0.9800 . ?
C37 C38 1.469(10) . ?
C37 H31A 0.9900 . ?
C37 H31B 0.9900 . ?
O6 C38 1.293(10) . ?
O6 C40 1.431(11) . ?
C39 C40 1.491(16) . ?
C39 H32A 0.9900 . ?
C39 H32B 0.9900 . ?
C40 H33A 0.9900 . ?
C40 H33B 0.9900 . ?
C38 H34 1.0000 . ?
C41A Cl1A 1.764(10) . ?
C41A Cl2A 1.778(10) . ?
C41A H40A 0.9900 . ?
C41A H40B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 123.8(2) 2_656 . ?
O1 Zn1 N1 96.20(16) 2_656 2_656 ?
O1 Zn1 N1 98.99(16) . 2_656 ?
O1 Zn1 N1 98.99(16) 2_656 . ?
O1 Zn1 N1 96.20(16) . . ?
N1 Zn1 N1 147.4(2) 2_656 . ?
C16 N1 C17 110.8(5) . . ?
C16 N1 C15 109.2(4) . . ?
C17 N1 C15 106.0(4) . . ?
C16 N1 Zn1 109.2(3) . . ?
C17 N1 Zn1 114.6(3) . . ?
C15 N1 Zn1 106.8(3) . . ?
C1 O1 Zn1 124.0(3) . . ?
C18 O2 C19 100.2(5) . . ?
O1 C1 C2 120.0(5) . . ?
O1 C1 C6 120.8(5) . . ?
C2 C1 C6 119.2(5) . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 C15 119.6(5) . . ?
C1 C2 C15 120.3(5) . . ?
C4 C3 C2 122.6(5) . . ?
C4 C3 H1 118.7 . . ?
C2 C3 H1 118.7 . . ?
C3 C4 C5 115.9(5) . . ?
C3 C4 C7 124.4(5) . . ?
C5 C4 C7 119.5(5) . . ?
C6 C5 C4 123.8(5) . . ?
C6 C5 H2 118.1 . . ?
C4 C5 H2 118.1 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 C11 120.6(5) . . ?
C1 C6 C11 121.0(4) . . ?
C9 C7 C4 112.2(5) . . ?
C9 C7 C10 107.8(5) . . ?
C4 C7 C10 109.9(4) . . ?
C9 C7 C8 107.9(5) . . ?
C4 C7 C8 110.2(4) . . ?
C10 C7 C8 108.7(5) . . ?
C7 C8 H3A 109.5 . . ?
C7 C8 H3B 109.5 . . ?
H3A C8 H3B 109.5 . . ?
C7 C8 H3C 109.5 . . ?
H3A C8 H3C 109.5 . . ?
H3B C8 H3C 109.5 . . ?
C7 C9 H4A 109.5 . . ?
C7 C9 H4B 109.5 . . ?
H4A C9 H4B 109.5 . . ?
C7 C9 H4C 109.5 . . ?
H4A C9 H4C 109.5 . . ?
H4B C9 H4C 109.5 . . ?
C7 C10 H5A 109.5 . . ?
C7 C10 H5B 109.5 . . ?
H5A C10 H5B 109.5 . . ?
C7 C10 H5C 109.5 . . ?
H5A C10 H5C 109.5 . . ?
H5B C10 H5C 109.5 . . ?
C14 C11 C6 113.0(4) . . ?
C14 C11 C13 107.0(5) . . ?
C6 C11 C13 109.2(4) . . ?
C14 C11 C12 107.8(5) . . ?
C6 C11 C12 109.6(5) . . ?
C13 C11 C12 110.2(5) . . ?
C11 C12 H6A 109.5 . . ?
C11 C12 H6B 109.5 . . ?
H6A C12 H6B 109.5 . . ?
C11 C12 H6C 109.5 . . ?
H6A C12 H6C 109.5 . . ?
H6B C12 H6C 109.5 . . ?
C11 C13 H7A 109.5 . . ?
C11 C13 H7B 109.5 . . ?
H7A C13 H7B 109.5 . . ?
C11 C13 H7C 109.5 . . ?
H7A C13 H7C 109.5 . . ?
H7B C13 H7C 109.5 . . ?
C11 C14 H8A 109.5 . . ?
C11 C14 H8B 109.5 . . ?
H8A C14 H8B 109.5 . . ?
C11 C14 H8C 109.5 . . ?
H8A C14 H8C 109.5 . . ?
H8B C14 H8C 109.5 . . ?
N1 C15 C2 113.5(5) . . ?
N1 C15 H9A 108.9 . . ?
C2 C15 H9A 108.9 . . ?
N1 C15 H9B 108.9 . . ?
C2 C15 H9B 108.9 . . ?
H9A C15 H9B 107.7 . . ?
N1 C16 H10A 109.5 . . ?
N1 C16 H10B 109.5 . . ?
H10A C16 H10B 109.5 . . ?
N1 C16 H10C 109.5 . . ?
H10A C16 H10C 109.5 . . ?
H10B C16 H10C 109.5 . . ?
N1 C17 C18 112.6(5) . . ?
N1 C17 H11A 109.1 . . ?
C18 C17 H11A 109.1 . . ?
N1 C17 H11B 109.1 . . ?
C18 C17 H11B 109.1 . . ?
H11A C17 H11B 107.8 . . ?
O3 C18 O2 116.3(6) . . ?
O3 C18 C17 110.9(5) . . ?
O2 C18 C17 108.0(6) . . ?
O3 C18 H12 107.0 . . ?
O2 C18 H12 107.0 . . ?
C17 C18 H12 107.0 . . ?
C18 O3 C20 105.2(5) . . ?
O2 C19 C20 107.9(6) . . ?
O2 C19 H13A 110.1 . . ?
C20 C19 H13A 110.1 . . ?
O2 C19 H13B 110.1 . . ?
C20 C19 H13B 110.1 . . ?
H13A C19 H13B 108.4 . . ?
O3 C20 C19 104.4(6) . . ?
O3 C20 H14A 110.9 . . ?
C19 C20 H14A 110.9 . . ?
O3 C20 H14B 110.9 . . ?
C19 C20 H14B 110.9 . . ?
H14A C20 H14B 108.9 . . ?
O4 Zn2 O4 117.1(4) 2_556 . ?
O4 Zn2 N2 100.0(2) 2_556 . ?
O4 Zn2 N2 96.25(17) . . ?
O4 Zn2 N2 96.25(17) 2_556 2_556 ?
O4 Zn2 N2 100.0(2) . 2_556 ?
N2 Zn2 N2 148.5(3) . 2_556 ?
C36 N2 C35 108.3(6) . . ?
C36 N2 C37 117.6(7) . . ?
C35 N2 C37 102.8(5) . . ?
C36 N2 Zn2 109.8(4) . . ?
C35 N2 Zn2 107.3(4) . . ?
C37 N2 Zn2 110.4(4) . . ?
C21 O4 Zn2 123.5(4) . . ?
C38 O5 C39 104.7(7) . . ?
O4 C21 C26 120.7(5) . . ?
O4 C21 C22 119.1(6) . . ?
C26 C21 C22 119.3(5) . . ?
C21 C22 C23 117.5(6) . . ?
C21 C22 C35 122.0(6) . . ?
C23 C22 C35 120.4(6) . . ?
C24 C23 C22 122.9(6) . . ?
C24 C23 H21 118.5 . . ?
C22 C23 H21 118.5 . . ?
C25 C24 C23 115.3(5) . . ?
C25 C24 C27 121.9(5) . . ?
C23 C24 C27 122.1(6) . . ?
C26 C25 C24 125.0(5) . . ?
C26 C25 H22 117.5 . . ?
C24 C25 H22 117.5 . . ?
C25 C26 C21 117.9(5) . . ?
C25 C26 C31 122.3(5) . . ?
C21 C26 C31 119.7(5) . . ?
C30 C27 C28 111.4(8) . . ?
C30 C27 C24 112.7(6) . . ?
C28 C27 C24 112.1(5) . . ?
C30 C27 C29 108.3(9) . . ?
C28 C27 C29 103.7(6) . . ?
C24 C27 C29 108.2(6) . . ?
C27 C28 H23A 109.5 . . ?
C27 C28 H23B 109.5 . . ?
H23A C28 H23B 109.5 . . ?
C27 C28 H23C 109.5 . . ?
H23A C28 H23C 109.5 . . ?
H23B C28 H23C 109.5 . . ?
C27 C29 H24A 109.5 . . ?
C27 C29 H24B 109.5 . . ?
H24A C29 H24B 109.5 . . ?
C27 C29 H24C 109.5 . . ?
H24A C29 H24C 109.5 . . ?
H24B C29 H24C 109.5 . . ?
C27 C30 H25A 109.5 . . ?
C27 C30 H25B 109.5 . . ?
H25A C30 H25B 109.5 . . ?
C27 C30 H25C 109.5 . . ?
H25A C30 H25C 109.5 . . ?
H25B C30 H25C 109.5 . . ?
C34 C31 C26 110.4(6) . . ?
C34 C31 C33 110.5(5) . . ?
C26 C31 C33 109.2(5) . . ?
C34 C31 C32 109.2(6) . . ?
C26 C31 C32 111.0(5) . . ?
C33 C31 C32 106.4(6) . . ?
C31 C32 H26A 109.5 . . ?
C31 C32 H26B 109.5 . . ?
H26A C32 H26B 109.5 . . ?
C31 C32 H26C 109.5 . . ?
H26A C32 H26C 109.5 . . ?
H26B C32 H26C 109.5 . . ?
C31 C33 H27A 109.5 . . ?
C31 C33 H27B 109.5 . . ?
H27A C33 H27B 109.5 . . ?
C31 C33 H27C 109.5 . . ?
H27A C33 H27C 109.5 . . ?
H27B C33 H27C 109.5 . . ?
C31 C34 H28A 109.5 . . ?
C31 C34 H28B 109.5 . . ?
H28A C34 H28B 109.5 . . ?
C31 C34 H28C 109.5 . . ?
H28A C34 H28C 109.5 . . ?
H28B C34 H28C 109.5 . . ?
N2 C35 C22 111.9(6) . . ?
N2 C35 H29A 109.2 . . ?
C22 C35 H29A 109.2 . . ?
N2 C35 H29B 109.2 . . ?
C22 C35 H29B 109.2 . . ?
H29A C35 H29B 107.9 . . ?
N2 C36 H30A 109.5 . . ?
N2 C36 H30B 109.5 . . ?
H30A C36 H30B 109.5 . . ?
N2 C36 H30C 109.5 . . ?
H30A C36 H30C 109.5 . . ?
H30B C36 H30C 109.5 . . ?
C38 C37 N2 114.3(6) . . ?
C38 C37 H31A 108.7 . . ?
N2 C37 H31A 108.7 . . ?
C38 C37 H31B 108.7 . . ?
N2 C37 H31B 108.7 . . ?
H31A C37 H31B 107.6 . . ?
C38 O6 C40 105.9(7) . . ?
O5 C39 C40 103.9(9) . . ?
O5 C39 H32A 111.0 . . ?
C40 C39 H32A 111.0 . . ?
O5 C39 H32B 111.0 . . ?
C40 C39 H32B 111.0 . . ?
H32A C39 H32B 109.0 . . ?
O6 C40 C39 104.0(8) . . ?
O6 C40 H33A 111.0 . . ?
C39 C40 H33A 111.0 . . ?
O6 C40 H33B 111.0 . . ?
C39 C40 H33B 111.0 . . ?
H33A C40 H33B 109.0 . . ?
O6 C38 O5 114.7(7) . . ?
O6 C38 C37 122.7(9) . . ?
O5 C38 C37 110.2(7) . . ?
O6 C38 H34 101.8 . . ?
O5 C38 H34 101.8 . . ?
C37 C38 H34 101.8 . . ?
Cl1A C41A Cl2A 103.6(5) . . ?
Cl1A C41A H40A 111.0 . . ?
Cl2A C41A H40A 111.0 . . ?
Cl1A C41A H40B 111.0 . . ?
Cl2A C41A H40B 111.0 . . ?
H40A C41A H40B 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 N1 C16 29.0(4) 2_656 . . . ?
O1 Zn1 N1 C16 -96.6(4) . . . . ?
N1 Zn1 N1 C16 145.8(4) 2_656 . . . ?
O1 Zn1 N1 C17 -95.9(4) 2_656 . . . ?
O1 Zn1 N1 C17 138.4(4) . . . . ?
N1 Zn1 N1 C17 20.9(4) 2_656 . . . ?
O1 Zn1 N1 C15 147.0(3) 2_656 . . . ?
O1 Zn1 N1 C15 21.3(4) . . . . ?
N1 Zn1 N1 C15 -96.2(3) 2_656 . . . ?
O1 Zn1 O1 C1 -78.5(4) 2_656 . . . ?
N1 Zn1 O1 C1 177.8(4) 2_656 . . . ?
N1 Zn1 O1 C1 26.7(4) . . . . ?
Zn1 O1 C1 C2 -37.9(7) . . . . ?
Zn1 O1 C1 C6 143.5(4) . . . . ?
O1 C1 C2 C3 178.1(5) . . . . ?
C6 C1 C2 C3 -3.3(8) . . . . ?
O1 C1 C2 C15 -6.1(8) . . . . ?
C6 C1 C2 C15 172.5(5) . . . . ?
C1 C2 C3 C4 1.8(9) . . . . ?
C15 C2 C3 C4 -174.0(5) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C2 C3 C4 C7 176.8(5) . . . . ?
C3 C4 C5 C6 -3.0(8) . . . . ?
C7 C4 C5 C6 -178.8(5) . . . . ?
C4 C5 C6 C1 1.6(8) . . . . ?
C4 C5 C6 C11 -179.4(5) . . . . ?
O1 C1 C6 C5 -179.8(5) . . . . ?
C2 C1 C6 C5 1.6(8) . . . . ?
O1 C1 C6 C11 1.2(8) . . . . ?
C2 C1 C6 C11 -177.4(5) . . . . ?
C3 C4 C7 C9 4.0(8) . . . . ?
C5 C4 C7 C9 179.4(5) . . . . ?
C3 C4 C7 C10 -116.0(6) . . . . ?
C5 C4 C7 C10 59.4(7) . . . . ?
C3 C4 C7 C8 124.3(6) . . . . ?
C5 C4 C7 C8 -60.3(6) . . . . ?
C5 C6 C11 C14 -0.4(7) . . . . ?
C1 C6 C11 C14 178.6(5) . . . . ?
C5 C6 C11 C13 118.5(5) . . . . ?
C1 C6 C11 C13 -62.5(6) . . . . ?
C5 C6 C11 C12 -120.6(5) . . . . ?
C1 C6 C11 C12 58.3(7) . . . . ?
C16 N1 C15 C2 56.5(6) . . . . ?
C17 N1 C15 C2 175.9(5) . . . . ?
Zn1 N1 C15 C2 -61.4(5) . . . . ?
C3 C2 C15 N1 -121.3(6) . . . . ?
C1 C2 C15 N1 62.9(7) . . . . ?
C16 N1 C17 C18 -71.4(7) . . . . ?
C15 N1 C17 C18 170.3(6) . . . . ?
Zn1 N1 C17 C18 52.7(7) . . . . ?
C19 O2 C18 O3 -25.6(9) . . . . ?
C19 O2 C18 C17 -151.1(7) . . . . ?
N1 C17 C18 O3 151.2(6) . . . . ?
N1 C17 C18 O2 -80.2(7) . . . . ?
O2 C18 O3 C20 19.6(9) . . . . ?
C17 C18 O3 C20 143.6(7) . . . . ?
C18 O2 C19 C20 20.9(10) . . . . ?
C18 O3 C20 C19 -3.7(10) . . . . ?
O2 C19 C20 O3 -11.0(11) . . . . ?
O4 Zn2 N2 C36 -24.7(7) 2_556 . . . ?
O4 Zn2 N2 C36 94.3(7) . . . . ?
N2 Zn2 N2 C36 -144.7(7) 2_556 . . . ?
O4 Zn2 N2 C35 -142.1(4) 2_556 . . . ?
O4 Zn2 N2 C35 -23.2(4) . . . . ?
N2 Zn2 N2 C35 97.8(4) 2_556 . . . ?
O4 Zn2 N2 C37 106.6(5) 2_556 . . . ?
O4 Zn2 N2 C37 -134.4(5) . . . . ?
N2 Zn2 N2 C37 -13.5(4) 2_556 . . . ?
O4 Zn2 O4 C21 77.3(6) 2_556 . . . ?
N2 Zn2 O4 C21 -27.3(6) . . . . ?
N2 Zn2 O4 C21 179.7(6) 2_556 . . . ?
Zn2 O4 C21 C26 -150.3(6) . . . . ?
Zn2 O4 C21 C22 41.0(10) . . . . ?
O4 C21 C22 C23 -175.0(8) . . . . ?
C26 C21 C22 C23 16.1(12) . . . . ?
O4 C21 C22 C35 2.3(12) . . . . ?
C26 C21 C22 C35 -166.6(7) . . . . ?
C21 C22 C23 C24 -12.4(13) . . . . ?
C35 C22 C23 C24 170.3(8) . . . . ?
C22 C23 C24 C25 0.9(13) . . . . ?
C22 C23 C24 C27 -170.0(8) . . . . ?
C23 C24 C25 C26 7.3(11) . . . . ?
C27 C24 C25 C26 178.2(7) . . . . ?
C24 C25 C26 C21 -3.4(10) . . . . ?
C24 C25 C26 C31 177.0(7) . . . . ?
O4 C21 C26 C25 -177.5(7) . . . . ?
C22 C21 C26 C25 -8.8(11) . . . . ?
O4 C21 C26 C31 2.1(11) . . . . ?
C22 C21 C26 C31 170.8(7) . . . . ?
C25 C24 C27 C30 166.4(9) . . . . ?
C23 C24 C27 C30 -23.3(13) . . . . ?
C25 C24 C27 C28 39.9(10) . . . . ?
C23 C24 C27 C28 -149.9(8) . . . . ?
C25 C24 C27 C29 -73.8(9) . . . . ?
C23 C24 C27 C29 96.5(9) . . . . ?
C25 C26 C31 C34 119.8(7) . . . . ?
C21 C26 C31 C34 -59.8(8) . . . . ?
C25 C26 C31 C33 -118.5(6) . . . . ?
C21 C26 C31 C33 61.9(8) . . . . ?
C25 C26 C31 C32 -1.5(10) . . . . ?
C21 C26 C31 C32 178.9(7) . . . . ?
C36 N2 C35 C22 -57.3(8) . . . . ?
C37 N2 C35 C22 177.6(6) . . . . ?
Zn2 N2 C35 C22 61.2(6) . . . . ?
C21 C22 C35 N2 -60.3(10) . . . . ?
C23 C22 C35 N2 117.0(8) . . . . ?
C36 N2 C37 C38 67.0(9) . . . . ?
C35 N2 C37 C38 -174.3(7) . . . . ?
Zn2 N2 C37 C38 -60.0(8) . . . . ?
C38 O5 C39 C40 -7.5(13) . . . . ?
C38 O6 C40 C39 -26.3(16) . . . . ?
O5 C39 C40 O6 20.2(16) . . . . ?
C40 O6 C38 O5 23.5(14) . . . . ?
C40 O6 C38 C37 161.9(11) . . . . ?
C39 O5 C38 O6 -9.8(11) . . . . ?
C39 O5 C38 C37 -153.2(9) . . . . ?
N2 C37 C38 O6 -82.6(11) . . . . ?
N2 C37 C38 O5 57.4(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H6B O1 0.98 2.31 2.977(7) 124.4 .
C13 H7B O1 0.98 2.37 3.022(7) 123.5 .
C15 H9B O2 0.99 2.58 3.376(8) 137.5 2_656
C33 H27C O4 0.98 2.35 2.996(8) 123.1 .
C34 H28B O4 0.98 2.27 2.937(9) 124.5 .
C35 H29A O5 0.99 2.49 3.244(10) 133.0 2_556
C36 H30B O4 0.98 2.59 3.048(8) 108.6 2_556
C37 H31A O5 0.99 2.48 3.220(10) 131.7 2_556
C39 H32B O4 0.99 2.58 3.262(15) 125.8 2_556
C29 H24C Cl1B 0.98 2.45 3.26(4) 139.8 1_455
C39 H32B Cl2B 0.99 2.82 3.42(3) 119.2 2_656

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.607
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.108
_database_code_depnum_ccdc_archive 'CCDC 962646'