# Electronic Supplementary Material (ESI) for Chemical Communications
# 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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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_added_by_encifer

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            iPr2TpZn-SArMe
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H53 B N6 S Zn'
_chemical_formula_weight         654.06
_journal_name_requested          'Chem. Commun.'

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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P_21/c

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

_cell_length_a                   17.0962(11)
_cell_length_b                   12.3910(8)
_cell_length_c                   17.5534(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.6370(10)
_cell_angle_gamma                90.00
_cell_volume                     3597.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7346
_cell_measurement_theta_min      2.3985
_cell_measurement_theta_max      27.059

_exptl_crystal_description       Block
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   
"SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38"
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31531
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         28.39
_reflns_number_total             8621
_reflns_number_gt                6614
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.0603P)^2^+1.5749P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8621
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1169
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

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 0.252173(15) 0.48795(2) 0.087700(15) 0.01643(8) Uani 1 1 d . . .
S1 S 0.27386(4) 0.36144(5) 0.00494(3) 0.02526(14) Uani 1 1 d . . .
N6 N 0.28745(11) 0.69497(15) 0.16289(11) 0.0183(4) Uani 1 1 d . . .
N4 N 0.21429(11) 0.56082(15) 0.22960(11) 0.0188(4) Uani 1 1 d . . .
N2 N 0.15267(11) 0.58414(15) 0.04891(11) 0.0179(4) Uani 1 1 d . . .
N1 N 0.22678(11) 0.46566(15) 0.19369(11) 0.0188(4) Uani 1 1 d . . .
C28 C 0.35672(13) 0.28144(18) 0.05533(13) 0.0194(5) Uani 1 1 d . . .
N5 N 0.14066(11) 0.65715(15) 0.10401(11) 0.0189(4) Uani 1 1 d . . .
N3 N 0.32502(11) 0.61795(15) 0.12770(11) 0.0183(4) Uani 1 1 d . . .
C3 C 0.20635(14) 0.53867(19) 0.30311(14) 0.0215(5) Uani 1 1 d . . .
C2 C 0.21328(14) 0.4282(2) 0.31421(14) 0.0233(5) Uani 1 1 d . . .
H2 H 0.2104 0.3892 0.3600 0.028 Uiso 1 1 calc R . .
C33 C 0.40523(14) 0.30389(19) 0.13082(14) 0.0219(5) Uani 1 1 d . . .
H33 H 0.3940 0.3654 0.1586 0.026 Uiso 1 1 calc R . .
C20 C 0.39168(14) 0.77420(18) 0.13308(13) 0.0206(5) Uani 1 1 d . . .
H20 H 0.4304 0.8264 0.1272 0.025 Uiso 1 1 calc R . .
C1 C 0.22547(13) 0.38554(19) 0.24421(13) 0.0192(5) Uani 1 1 d . . .
C10 C 0.09013(13) 0.59395(18) -0.01456(13) 0.0199(5) Uani 1 1 d . . .
C13 C 0.08573(15) 0.52650(18) -0.08716(14) 0.0222(5) Uani 1 1 d . . .
H13 H 0.0951 0.4494 -0.0705 0.027 Uiso 1 1 calc R . .
C25 C 0.30216(15) 0.89060(18) 0.20164(14) 0.0228(5) Uani 1 1 d . . .
H25 H 0.2418 0.8945 0.1873 0.027 Uiso 1 1 calc R . .
C19 C 0.38871(13) 0.66554(18) 0.11072(13) 0.0191(4) Uani 1 1 d . . .
C27 C 0.33201(17) 0.8867(2) 0.29124(14) 0.0288(5) Uani 1 1 d . . .
H27A H 0.3096 0.8229 0.3111 0.043 Uiso 1 1 calc R . .
H27B H 0.3144 0.9519 0.3138 0.043 Uiso 1 1 calc R . .
H27C H 0.3912 0.8829 0.3063 0.043 Uiso 1 1 calc R . .
C30 C 0.44093(15) 0.12510(19) 0.05210(15) 0.0258(5) Uani 1 1 d . . .
H30 H 0.4529 0.0640 0.0244 0.031 Uiso 1 1 calc R . .
C21 C 0.32676(14) 0.79038(18) 0.16558(13) 0.0186(4) Uani 1 1 d . . .
C11 C 0.03737(14) 0.67327(19) -0.00023(15) 0.0240(5) Uani 1 1 d . . .
H11 H -0.0119 0.6960 -0.0351 0.029 Uiso 1 1 calc R . .
C12 C 0.07116(14) 0.71202(18) 0.07488(15) 0.0224(5) Uani 1 1 d . . .
C22 C 0.44427(14) 0.60652(19) 0.07153(14) 0.0240(5) Uani 1 1 d . . .
H22 H 0.4343 0.5273 0.0748 0.029 Uiso 1 1 calc R . .
C31 C 0.48877(14) 0.1471(2) 0.12698(15) 0.0252(5) Uani 1 1 d . . .
C29 C 0.37591(14) 0.19054(19) 0.01689(14) 0.0223(5) Uani 1 1 d . . .
H29 H 0.3440 0.1731 -0.0342 0.027 Uiso 1 1 calc R . .
C7 C 0.18980(15) 0.6235(2) 0.35848(14) 0.0271(5) Uani 1 1 d . . .
H7 H 0.2124 0.6938 0.3458 0.032 Uiso 1 1 calc R . .
C32 C 0.46952(14) 0.2369(2) 0.16531(14) 0.0242(5) Uani 1 1 d . . .
H32 H 0.5012 0.2532 0.2168 0.029 Uiso 1 1 calc R . .
C16 C 0.04247(16) 0.8020(2) 0.11910(16) 0.0290(6) Uani 1 1 d . . .
H16 H 0.0762 0.7994 0.1746 0.035 Uiso 1 1 calc R . .
B1 B 0.20661(16) 0.6682(2) 0.18330(16) 0.0198(5) Uani 1 1 d . . .
C24 C 0.42661(17) 0.6382(2) -0.01495(15) 0.0337(6) Uani 1 1 d . . .
H24A H 0.3716 0.6157 -0.0419 0.051 Uiso 1 1 calc R . .
H24B H 0.4654 0.6025 -0.0393 0.051 Uiso 1 1 calc R . .
H24C H 0.4315 0.7166 -0.0193 0.051 Uiso 1 1 calc R . .
C26 C 0.3347(2) 0.9909(2) 0.16878(18) 0.0370(7) Uani 1 1 d . . .
H26A H 0.3939 0.9881 0.1820 0.056 Uiso 1 1 calc R . .
H26B H 0.3173 1.0558 0.1919 0.056 Uiso 1 1 calc R . .
H26C H 0.3136 0.9930 0.1114 0.056 Uiso 1 1 calc R . .
C14 C 0.00247(15) 0.5347(2) -0.14487(15) 0.0301(6) Uani 1 1 d . . .
H14A H -0.0391 0.5121 -0.1186 0.045 Uiso 1 1 calc R . .
H14B H 0.0006 0.4877 -0.1902 0.045 Uiso 1 1 calc R . .
H14C H -0.0075 0.6095 -0.1628 0.045 Uiso 1 1 calc R . .
C4 C 0.23355(14) 0.26925(19) 0.22221(14) 0.0220(5) Uani 1 1 d . . .
H4 H 0.2832 0.2626 0.2022 0.026 Uiso 1 1 calc R . .
C6 C 0.16098(19) 0.2327(2) 0.1566(2) 0.0472(8) Uani 1 1 d . . .
H6A H 0.1123 0.2322 0.1764 0.071 Uiso 1 1 calc R . .
H6B H 0.1709 0.1599 0.1394 0.071 Uiso 1 1 calc R . .
H6C H 0.1533 0.2826 0.1120 0.071 Uiso 1 1 calc R . .
C15 C 0.15176(15) 0.5598(2) -0.12779(15) 0.0265(5) Uani 1 1 d . . .
H15A H 0.1413 0.6334 -0.1482 0.040 Uiso 1 1 calc R . .
H15B H 0.1514 0.5102 -0.1714 0.040 Uiso 1 1 calc R . .
H15C H 0.2046 0.5571 -0.0897 0.040 Uiso 1 1 calc R . .
C9 C 0.09846(19) 0.6364(3) 0.3469(2) 0.0494(9) Uani 1 1 d . . .
H9A H 0.0739 0.6605 0.2929 0.074 Uiso 1 1 calc R . .
H9B H 0.0880 0.6900 0.3842 0.074 Uiso 1 1 calc R . .
H9C H 0.0749 0.5670 0.3561 0.074 Uiso 1 1 calc R . .
C34 C 0.56032(16) 0.0757(3) 0.16531(18) 0.0398(7) Uani 1 1 d . . .
H34A H 0.6104 0.1092 0.1595 0.060 Uiso 1 1 calc R . .
H34B H 0.5538 0.0048 0.1397 0.060 Uiso 1 1 calc R . .
H34C H 0.5628 0.0670 0.2214 0.060 Uiso 1 1 calc R . .
C23 C 0.53334(15) 0.6296(2) 0.11377(17) 0.0331(6) Uani 1 1 d . . .
H23A H 0.5441 0.7070 0.1110 0.050 Uiso 1 1 calc R . .
H23B H 0.5688 0.5891 0.0881 0.050 Uiso 1 1 calc R . .
H23C H 0.5437 0.6075 0.1690 0.050 Uiso 1 1 calc R . .
C5 C 0.2437(2) 0.1957(2) 0.29359(18) 0.0421(7) Uani 1 1 d . . .
H5A H 0.2931 0.2153 0.3332 0.063 Uiso 1 1 calc R . .
H5B H 0.2474 0.1205 0.2775 0.063 Uiso 1 1 calc R . .
H5C H 0.1970 0.2039 0.3160 0.063 Uiso 1 1 calc R . .
C18 C 0.0586(2) 0.9111(2) 0.0848(2) 0.0555(9) Uani 1 1 d . . .
H18A H 0.0256 0.9172 0.0306 0.083 Uiso 1 1 calc R . .
H18B H 0.1160 0.9162 0.0853 0.083 Uiso 1 1 calc R . .
H18C H 0.0447 0.9695 0.1167 0.083 Uiso 1 1 calc R . .
C8 C 0.2301(2) 0.5948(3) 0.44459(18) 0.0621(10) Uani 1 1 d . . .
H8A H 0.2067 0.5278 0.4586 0.093 Uiso 1 1 calc R . .
H8B H 0.2211 0.6533 0.4790 0.093 Uiso 1 1 calc R . .
H8C H 0.2883 0.5850 0.4511 0.093 Uiso 1 1 calc R . .
C17 C -0.0437(2) 0.7877(3) 0.1219(3) 0.0816(16) Uani 1 1 d . . .
H17A H -0.0791 0.7949 0.0686 0.122 Uiso 1 1 calc R . .
H17B H -0.0578 0.8428 0.1561 0.122 Uiso 1 1 calc R . .
H17C H -0.0507 0.7159 0.1426 0.122 Uiso 1 1 calc R . .
H1 H 0.1891(15) 0.735(2) 0.2179(15) 0.023(7) Uiso 1 1 d . . .

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 0.01968(14) 0.01485(13) 0.01623(14) -0.00115(10) 0.00725(10) 0.00197(10)
S1 0.0297(3) 0.0250(3) 0.0182(3) -0.0056(2) 0.0007(2) 0.0111(2)
N6 0.0204(9) 0.0169(9) 0.0197(10) -0.0025(7) 0.0092(8) -0.0001(7)
N4 0.0225(10) 0.0196(9) 0.0167(9) -0.0034(7) 0.0091(8) -0.0039(8)
N2 0.0197(9) 0.0154(9) 0.0203(9) -0.0015(7) 0.0082(8) 0.0008(7)
N1 0.0199(10) 0.0181(9) 0.0201(10) -0.0025(7) 0.0081(8) -0.0008(7)
C28 0.0180(11) 0.0209(11) 0.0198(11) 0.0014(9) 0.0060(9) 0.0008(9)
N5 0.0207(10) 0.0158(9) 0.0232(10) -0.0003(7) 0.0110(8) 0.0015(7)
N3 0.0207(9) 0.0175(9) 0.0194(9) -0.0026(7) 0.0097(8) 0.0019(7)
C3 0.0194(11) 0.0266(12) 0.0205(12) -0.0027(9) 0.0085(9) -0.0051(9)
C2 0.0239(12) 0.0293(13) 0.0183(11) 0.0032(10) 0.0084(9) -0.0035(10)
C33 0.0241(12) 0.0224(12) 0.0212(12) -0.0005(9) 0.0095(9) -0.0038(9)
C20 0.0235(12) 0.0180(11) 0.0223(12) 0.0010(9) 0.0097(9) -0.0024(9)
C1 0.0144(10) 0.0238(11) 0.0204(11) 0.0012(9) 0.0061(9) -0.0010(8)
C10 0.0203(11) 0.0177(11) 0.0239(12) 0.0044(9) 0.0095(9) 0.0002(8)
C13 0.0259(12) 0.0187(11) 0.0216(12) 0.0026(9) 0.0052(9) -0.0005(9)
C25 0.0267(12) 0.0168(11) 0.0275(13) -0.0002(9) 0.0120(10) -0.0019(9)
C19 0.0203(11) 0.0211(11) 0.0169(11) 0.0022(9) 0.0067(9) 0.0003(9)
C27 0.0390(15) 0.0234(12) 0.0266(13) -0.0045(10) 0.0132(11) 0.0011(11)
C30 0.0263(12) 0.0213(12) 0.0322(13) 0.0004(10) 0.0113(10) 0.0040(9)
C21 0.0230(11) 0.0176(11) 0.0158(11) 0.0013(8) 0.0060(9) -0.0005(9)
C11 0.0203(12) 0.0236(12) 0.0295(13) 0.0063(10) 0.0092(10) 0.0047(9)
C12 0.0214(12) 0.0168(11) 0.0325(13) 0.0029(9) 0.0131(10) 0.0022(9)
C22 0.0252(12) 0.0215(12) 0.0299(13) -0.0004(10) 0.0153(10) 0.0011(9)
C31 0.0173(11) 0.0282(13) 0.0312(13) 0.0082(10) 0.0080(10) 0.0032(9)
C29 0.0231(12) 0.0212(11) 0.0226(12) -0.0005(9) 0.0056(9) 0.0019(9)
C7 0.0349(14) 0.0284(13) 0.0223(12) -0.0066(10) 0.0154(11) -0.0090(11)
C32 0.0200(11) 0.0312(13) 0.0206(12) 0.0034(10) 0.0032(9) -0.0045(10)
C16 0.0299(13) 0.0239(13) 0.0369(15) 0.0008(11) 0.0150(11) 0.0075(10)
B1 0.0227(13) 0.0179(12) 0.0224(13) -0.0027(10) 0.0126(10) -0.0022(10)
C24 0.0357(15) 0.0422(16) 0.0281(14) -0.0035(12) 0.0168(12) 0.0017(12)
C26 0.0583(19) 0.0198(13) 0.0416(16) -0.0004(11) 0.0287(14) -0.0033(12)
C14 0.0252(13) 0.0338(14) 0.0290(14) 0.0020(11) 0.0025(11) -0.0021(10)
C4 0.0207(11) 0.0211(11) 0.0259(12) 0.0045(9) 0.0093(9) 0.0025(9)
C6 0.0450(18) 0.0251(14) 0.061(2) -0.0065(14) -0.0056(15) 0.0025(13)
C15 0.0293(13) 0.0274(13) 0.0250(13) 0.0005(10) 0.0110(10) 0.0038(10)
C9 0.0482(19) 0.0410(18) 0.071(2) -0.0254(16) 0.0369(17) -0.0111(14)
C34 0.0285(14) 0.0435(17) 0.0434(17) 0.0112(14) 0.0014(12) 0.0133(12)
C23 0.0253(13) 0.0394(15) 0.0371(15) -0.0001(12) 0.0124(11) 0.0064(11)
C5 0.0556(19) 0.0347(16) 0.0419(17) 0.0089(13) 0.0232(15) 0.0144(14)
C18 0.073(2) 0.0290(16) 0.073(2) 0.0001(16) 0.034(2) 0.0119(16)
C8 0.085(3) 0.071(3) 0.0285(17) -0.0159(17) 0.0114(17) 0.007(2)
C17 0.050(2) 0.064(3) 0.149(4) -0.058(3) 0.060(3) -0.0139(19)

_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 N1 2.0332(19) . ?
Zn1 N2 2.0475(18) . ?
Zn1 N3 2.0486(19) . ?
Zn1 S1 2.2310(6) . ?
S1 C28 1.772(2) . ?
N6 C21 1.355(3) . ?
N6 N3 1.380(2) . ?
N6 B1 1.549(3) . ?
N4 C3 1.359(3) . ?
N4 N1 1.379(3) . ?
N4 B1 1.547(3) . ?
N2 C10 1.341(3) . ?
N2 N5 1.377(3) . ?
N1 C1 1.335(3) . ?
C28 C29 1.394(3) . ?
C28 C33 1.402(3) . ?
N5 C12 1.352(3) . ?
N5 B1 1.560(3) . ?
N3 C19 1.337(3) . ?
C3 C2 1.384(3) . ?
C3 C7 1.506(3) . ?
C2 C1 1.400(3) . ?
C33 C32 1.388(3) . ?
C20 C21 1.385(3) . ?
C20 C19 1.400(3) . ?
C1 C4 1.507(3) . ?
C10 C11 1.399(3) . ?
C10 C13 1.510(3) . ?
C13 C14 1.528(3) . ?
C13 C15 1.536(3) . ?
C25 C21 1.501(3) . ?
C25 C27 1.527(3) . ?
C25 C26 1.533(3) . ?
C19 C22 1.497(3) . ?
C30 C29 1.388(3) . ?
C30 C31 1.388(4) . ?
C11 C12 1.385(3) . ?
C12 C16 1.510(3) . ?
C22 C24 1.522(4) . ?
C22 C23 1.543(3) . ?
C31 C32 1.382(4) . ?
C31 C34 1.522(3) . ?
C7 C9 1.531(4) . ?
C7 C8 1.536(4) . ?
C16 C17 1.497(4) . ?
C16 C18 1.532(4) . ?
C4 C5 1.523(4) . ?
C4 C6 1.533(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 N2 91.83(7) . . ?
N1 Zn1 N3 92.58(7) . . ?
N2 Zn1 N3 92.19(7) . . ?
N1 Zn1 S1 127.55(6) . . ?
N2 Zn1 S1 116.95(5) . . ?
N3 Zn1 S1 126.08(5) . . ?
C28 S1 Zn1 108.15(8) . . ?
C21 N6 N3 109.63(17) . . ?
C21 N6 B1 129.99(19) . . ?
N3 N6 B1 119.92(17) . . ?
C3 N4 N1 109.00(18) . . ?
C3 N4 B1 131.05(19) . . ?
N1 N4 B1 119.84(17) . . ?
C10 N2 N5 107.15(18) . . ?
C10 N2 Zn1 138.62(15) . . ?
N5 N2 Zn1 114.06(14) . . ?
C1 N1 N4 107.55(18) . . ?
C1 N1 Zn1 138.77(16) . . ?
N4 N1 Zn1 113.31(14) . . ?
C29 C28 C33 117.5(2) . . ?
C29 C28 S1 117.83(17) . . ?
C33 C28 S1 124.62(18) . . ?
C12 N5 N2 109.72(18) . . ?
C12 N5 B1 131.39(19) . . ?
N2 N5 B1 118.80(17) . . ?
C19 N3 N6 106.99(18) . . ?
C19 N3 Zn1 136.84(15) . . ?
N6 N3 Zn1 112.68(13) . . ?
N4 C3 C2 107.9(2) . . ?
N4 C3 C7 123.5(2) . . ?
C2 C3 C7 128.5(2) . . ?
C3 C2 C1 106.0(2) . . ?
C32 C33 C28 120.5(2) . . ?
C21 C20 C19 106.2(2) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C4 121.5(2) . . ?
C2 C1 C4 129.0(2) . . ?
N2 C10 C11 109.2(2) . . ?
N2 C10 C13 120.7(2) . . ?
C11 C10 C13 130.1(2) . . ?
C10 C13 C14 111.2(2) . . ?
C10 C13 C15 110.94(19) . . ?
C14 C13 C15 110.2(2) . . ?
C21 C25 C27 110.6(2) . . ?
C21 C25 C26 110.21(19) . . ?
C27 C25 C26 110.8(2) . . ?
N3 C19 C20 109.61(19) . . ?
N3 C19 C22 122.3(2) . . ?
C20 C19 C22 128.1(2) . . ?
C29 C30 C31 121.4(2) . . ?
N6 C21 C20 107.55(19) . . ?
N6 C21 C25 123.2(2) . . ?
C20 C21 C25 129.2(2) . . ?
C12 C11 C10 106.4(2) . . ?
N5 C12 C11 107.5(2) . . ?
N5 C12 C16 123.1(2) . . ?
C11 C12 C16 129.3(2) . . ?
C19 C22 C24 110.1(2) . . ?
C19 C22 C23 110.6(2) . . ?
C24 C22 C23 110.8(2) . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 C34 121.1(2) . . ?
C30 C31 C34 121.3(2) . . ?
C30 C29 C28 121.1(2) . . ?
C3 C7 C9 109.8(2) . . ?
C3 C7 C8 111.3(2) . . ?
C9 C7 C8 110.1(3) . . ?
C31 C32 C33 121.9(2) . . ?
C17 C16 C12 112.3(2) . . ?
C17 C16 C18 113.2(3) . . ?
C12 C16 C18 109.6(2) . . ?
N4 B1 N6 110.08(19) . . ?
N4 B1 N5 109.84(18) . . ?
N6 B1 N5 107.36(18) . . ?
C1 C4 C5 111.1(2) . . ?
C1 C4 C6 111.5(2) . . ?
C5 C4 C6 110.1(2) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 953113'
#######################################################################
#
#                 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_cmpd_4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            iPr2TpZn(OAc)
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H49 B N6 O2 Zn'
_chemical_formula_sum            'C29 H49 B N6 O2 Zn'
_chemical_formula_weight         589.94
_journal_name_requested          'Chem. Commun.'

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P_21/n

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

_cell_length_a                   12.2024(19)
_cell_length_b                   16.263(3)
_cell_length_c                   15.918(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.572(2)
_cell_angle_gamma                90.00
_cell_volume                     3148.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      4.762
_cell_measurement_theta_max      56.064


_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6246
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
"SADABS based on Blessing's method; Blessing, Acta Cryst. (1995) A51 33-38"
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25596
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.23
_reflns_number_total             7270
_reflns_number_gt                5849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEXII'
_computing_cell_refinement       'Bruker APEXII'
_computing_data_reduction        'Bruker APEXII'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
'ORTEP-3 for Windows; Ferrugia L J (1997), J. Appl. Cryst. 30, 565'
_computing_publication_material  'Bruker SHELXTL'
_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^)+(0.0354P)^2^+5.7597P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7270
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_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 0.04449(2) 0.007819(16) 0.753603(16) 0.01326(8) Uani 1 1 d . . .
N2 N -0.04404(16) -0.04974(12) 0.65644(12) 0.0138(4) Uani 1 1 d . . .
N3 N -0.04719(16) 0.11264(12) 0.74429(12) 0.0143(4) Uani 1 1 d . . .
N1 N -0.04884(16) -0.04666(12) 0.83589(12) 0.0136(4) Uani 1 1 d . . .
O1 O 0.19872(14) 0.00101(11) 0.73314(11) 0.0220(4) Uani 1 1 d . . .
N6 N -0.15859(15) 0.09779(12) 0.73571(12) 0.0125(4) Uani 1 1 d . . .
N4 N -0.16026(15) -0.03601(12) 0.81622(12) 0.0130(4) Uani 1 1 d . . .
C3 C -0.2157(2) -0.06419(14) 0.88147(14) 0.0143(4) Uani 1 1 d . . .
O2 O 0.20071(16) 0.06557(12) 0.85537(12) 0.0279(4) Uani 1 1 d . . .
N5 N -0.15584(16) -0.03670(12) 0.65595(12) 0.0131(4) Uani 1 1 d . . .
C12 C -0.20554(19) -0.06609(14) 0.58254(14) 0.0145(5) Uani 1 1 d . . .
C21 C -0.21409(19) 0.17000(14) 0.73572(14) 0.0142(4) Uani 1 1 d . . .
C1 C -0.0361(2) -0.08220(14) 0.91211(14) 0.0146(5) Uani 1 1 d . . .
C16 C -0.3268(2) -0.06115(15) 0.55597(15) 0.0170(5) Uani 1 1 d . . .
H13 H -0.3648 -0.0326 0.6012 0.020 Uiso 1 1 calc R . .
C10 C -0.0256(2) -0.08868(14) 0.58491(14) 0.0149(5) Uani 1 1 d . . .
C22 C 0.0799(2) 0.23188(15) 0.76090(16) 0.0186(5) Uani 1 1 d . . .
H15 H 0.1187 0.2071 0.8126 0.022 Uiso 1 1 calc R . .
C11 C -0.1247(2) -0.09987(15) 0.53670(15) 0.0170(5) Uani 1 1 d . . .
H16 H -0.1349 -0.1256 0.4830 0.020 Uiso 1 1 calc R . .
C20 C -0.1368(2) 0.23271(14) 0.74401(15) 0.0164(5) Uani 1 1 d . . .
H18 H -0.1509 0.2901 0.7459 0.020 Uiso 1 1 calc R . .
C6 C 0.1421(2) -0.15676(16) 0.89808(16) 0.0216(5) Uani 1 1 d . . .
H19A H 0.1035 -0.2093 0.8895 0.032 Uiso 1 1 calc R . .
H19B H 0.2154 -0.1665 0.9260 0.032 Uiso 1 1 calc R . .
H19C H 0.1489 -0.1303 0.8434 0.032 Uiso 1 1 calc R . .
C7 C -0.3373(2) -0.05366(15) 0.88769(15) 0.0173(5) Uani 1 1 d . . .
H20 H -0.3751 -0.0541 0.8296 0.021 Uiso 1 1 calc R . .
C19 C -0.0338(2) 0.19432(14) 0.74906(14) 0.0154(4) Uani 1 1 d . . .
C25 C -0.3378(2) 0.17546(14) 0.72660(15) 0.0167(5) Uani 1 1 d . . .
H22 H -0.3681 0.1282 0.7576 0.020 Uiso 1 1 calc R . .
C2 C -0.1390(2) -0.09481(14) 0.94242(15) 0.0161(5) Uani 1 1 d . . .
H23 H -0.1535 -0.1195 0.9945 0.019 Uiso 1 1 calc R . .
C5 C 0.0688(2) -0.13757(16) 1.04057(15) 0.0205(5) Uani 1 1 d . . .
H24A H 0.0308 -0.0989 1.0755 0.031 Uiso 1 1 calc R . .
H24B H 0.1428 -0.1482 1.0668 0.031 Uiso 1 1 calc R . .
H24C H 0.0275 -0.1893 1.0355 0.031 Uiso 1 1 calc R . .
C4 C 0.0769(2) -0.10074(15) 0.95329(15) 0.0162(5) Uani 1 1 d . . .
H25 H 0.1176 -0.0475 0.9604 0.019 Uiso 1 1 calc R . .
C13 C 0.0892(2) -0.11514(15) 0.56771(15) 0.0175(5) Uani 1 1 d . . .
H26 H 0.1407 -0.0687 0.5832 0.021 Uiso 1 1 calc R . .
CC19 C -0.3464(2) -0.01213(17) 0.47371(16) 0.0227(5) Uani 1 1 d . . .
H27A H -0.3169 0.0436 0.4821 0.034 Uiso 1 1 calc R . .
H27B H -0.4254 -0.0092 0.4574 0.034 Uiso 1 1 calc R . .
H27C H -0.3092 -0.0395 0.4291 0.034 Uiso 1 1 calc R . .
C28 C 0.2491(2) 0.03893(16) 0.79632(16) 0.0214(5) Uani 1 1 d . . .
C14 C 0.0954(2) -0.13409(16) 0.47398(15) 0.0215(5) Uani 1 1 d . . .
H29A H 0.0474 -0.1808 0.4580 0.032 Uiso 1 1 calc R . .
H29B H 0.1713 -0.1478 0.4634 0.032 Uiso 1 1 calc R . .
H29C H 0.0714 -0.0859 0.4405 0.032 Uiso 1 1 calc R . .
C27 C -0.3772(2) 0.25529(16) 0.76506(18) 0.0247(6) Uani 1 1 d . . .
H30A H -0.3496 0.2583 0.8245 0.037 Uiso 1 1 calc R . .
H30B H -0.4578 0.2564 0.7607 0.037 Uiso 1 1 calc R . .
H30C H -0.3496 0.3024 0.7346 0.037 Uiso 1 1 calc R . .
C15 C 0.1260(2) -0.19012(18) 0.62124(17) 0.0259(6) Uani 1 1 d . . .
H31A H 0.0753 -0.2359 0.6080 0.039 Uiso 1 1 calc R . .
H31B H 0.1257 -0.1762 0.6811 0.039 Uiso 1 1 calc R . .
H31C H 0.2004 -0.2061 0.6088 0.039 Uiso 1 1 calc R . .
C24 C 0.0739(2) 0.32483(16) 0.7743(2) 0.0287(6) Uani 1 1 d . . .
H32A H 0.1484 0.3474 0.7820 0.043 Uiso 1 1 calc R . .
H32B H 0.0348 0.3363 0.8245 0.043 Uiso 1 1 calc R . .
H32C H 0.0344 0.3504 0.7249 0.043 Uiso 1 1 calc R . .
C18 C -0.3743(2) -0.14769(16) 0.54405(17) 0.0246(6) Uani 1 1 d . . .
H33A H -0.3383 -0.1759 0.4994 0.037 Uiso 1 1 calc R . .
H33B H -0.4535 -0.1441 0.5283 0.037 Uiso 1 1 calc R . .
H33C H -0.3617 -0.1786 0.5968 0.037 Uiso 1 1 calc R . .
B1 B -0.2018(2) 0.00770(16) 0.73239(16) 0.0135(5) Uani 1 1 d . . .
C8 C -0.3836(2) -0.12346(17) 0.93872(17) 0.0246(6) Uani 1 1 d . . .
H35A H -0.3663 -0.1764 0.9135 0.037 Uiso 1 1 calc R . .
H35B H -0.4635 -0.1174 0.9385 0.037 Uiso 1 1 calc R . .
H35C H -0.3506 -0.1213 0.9969 0.037 Uiso 1 1 calc R . .
C9 C -0.3584(2) 0.02964(16) 0.92918(17) 0.0234(5) Uani 1 1 d . . .
H36A H -0.3206 0.0310 0.9858 0.035 Uiso 1 1 calc R . .
H36B H -0.4376 0.0370 0.9330 0.035 Uiso 1 1 calc R . .
H36C H -0.3305 0.0740 0.8951 0.035 Uiso 1 1 calc R . .
C23 C 0.1473(2) 0.21271(17) 0.68617(17) 0.0240(6) Uani 1 1 d . . .
H37A H 0.1478 0.1532 0.6765 0.036 Uiso 1 1 calc R . .
H37B H 0.2229 0.2321 0.6986 0.036 Uiso 1 1 calc R . .
H37C H 0.1145 0.2405 0.6357 0.036 Uiso 1 1 calc R . .
C26 C -0.3818(2) 0.16970(18) 0.63372(17) 0.0254(6) Uani 1 1 d . . .
H38A H -0.3553 0.2168 0.6027 0.038 Uiso 1 1 calc R . .
H38B H -0.4624 0.1700 0.6298 0.038 Uiso 1 1 calc R . .
H38C H -0.3558 0.1186 0.6094 0.038 Uiso 1 1 calc R . .
C29 C 0.3713(2) 0.0507(2) 0.7923(2) 0.0377(7) Uani 1 1 d . . .
H40A H 0.3957 0.0982 0.8269 0.057 Uiso 1 1 calc R . .
H40B H 0.3873 0.0604 0.7338 0.057 Uiso 1 1 calc R . .
H40C H 0.4101 0.0013 0.8137 0.057 Uiso 1 1 calc R . .
H3 H -0.294(2) 0.0065(16) 0.7251(16) 0.012(6) Uiso 1 1 d . . .

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 0.01315(13) 0.01440(14) 0.01225(13) -0.00026(10) 0.00124(9) -0.00005(10)
N2 0.0136(9) 0.0144(9) 0.0135(9) 0.0006(7) 0.0023(7) 0.0013(7)
N3 0.0135(9) 0.0165(9) 0.0130(9) 0.0009(8) 0.0011(7) -0.0010(8)
N1 0.0136(9) 0.0126(9) 0.0145(9) -0.0005(7) 0.0003(8) 0.0010(7)
O1 0.0140(8) 0.0274(10) 0.0245(9) -0.0056(8) 0.0015(7) -0.0007(7)
N6 0.0134(9) 0.0125(9) 0.0117(9) -0.0001(7) 0.0004(7) -0.0002(7)
N4 0.0117(9) 0.0139(9) 0.0133(9) -0.0009(7) 0.0010(7) 0.0002(7)
C3 0.0196(12) 0.0114(10) 0.0123(11) -0.0014(8) 0.0031(9) -0.0009(9)
O2 0.0310(11) 0.0317(11) 0.0216(9) 0.0003(8) 0.0052(8) 0.0039(8)
N5 0.0135(9) 0.0132(9) 0.0125(9) -0.0006(7) 0.0000(7) -0.0009(7)
C12 0.0166(11) 0.0131(11) 0.0136(11) -0.0009(8) -0.0003(9) -0.0016(9)
C21 0.0185(12) 0.0140(11) 0.0102(10) 0.0003(8) 0.0016(9) 0.0012(9)
C1 0.0202(12) 0.0109(10) 0.0125(11) -0.0017(8) 0.0009(9) 0.0000(9)
C16 0.0156(11) 0.0191(12) 0.0160(11) -0.0033(9) 0.0001(9) -0.0009(9)
C10 0.0186(12) 0.0126(11) 0.0136(11) 0.0007(8) 0.0025(9) -0.0011(9)
C22 0.0185(12) 0.0156(11) 0.0215(12) 0.0019(9) 0.0006(10) -0.0023(9)
C11 0.0184(12) 0.0188(12) 0.0137(11) -0.0032(9) 0.0008(9) 0.0001(9)
C20 0.0216(12) 0.0118(11) 0.0157(11) 0.0011(9) 0.0011(9) -0.0005(9)
C6 0.0217(13) 0.0243(13) 0.0186(12) 0.0000(10) -0.0001(10) 0.0057(10)
C7 0.0161(12) 0.0219(12) 0.0140(11) 0.0003(9) 0.0023(9) -0.0024(9)
C19 0.0201(12) 0.0144(10) 0.0116(10) 0.0012(9) 0.0009(9) -0.0024(9)
C25 0.0171(12) 0.0141(11) 0.0188(12) -0.0013(9) 0.0014(9) 0.0025(9)
C2 0.0220(12) 0.0135(11) 0.0132(11) -0.0001(9) 0.0038(9) -0.0010(9)
C5 0.0266(13) 0.0190(12) 0.0154(12) 0.0008(9) -0.0023(10) 0.0037(10)
C4 0.0182(12) 0.0147(11) 0.0153(11) 0.0005(9) -0.0013(9) 0.0014(9)
C13 0.0173(12) 0.0199(12) 0.0157(11) -0.0035(9) 0.0027(9) -0.0001(9)
CC19 0.0200(12) 0.0271(13) 0.0208(12) 0.0016(10) -0.0006(10) 0.0011(10)
C28 0.0185(12) 0.0217(12) 0.0236(13) 0.0037(10) -0.0010(10) 0.0029(10)
C14 0.0247(13) 0.0228(13) 0.0177(12) -0.0024(10) 0.0065(10) 0.0034(10)
C27 0.0229(13) 0.0211(13) 0.0303(14) -0.0055(11) 0.0028(11) 0.0065(10)
C15 0.0215(13) 0.0368(16) 0.0200(13) 0.0047(11) 0.0044(10) 0.0095(11)
C24 0.0251(14) 0.0169(13) 0.0433(17) -0.0024(11) -0.0015(12) -0.0061(10)
C18 0.0230(13) 0.0235(13) 0.0264(14) -0.0016(11) -0.0037(11) -0.0049(10)
B1 0.0133(12) 0.0141(12) 0.0129(11) -0.0006(10) 0.0009(9) 0.0013(10)
C8 0.0253(14) 0.0266(14) 0.0231(13) 0.0004(11) 0.0082(11) -0.0071(11)
C9 0.0202(13) 0.0243(13) 0.0259(13) -0.0024(10) 0.0042(10) 0.0027(10)
C23 0.0228(13) 0.0265(14) 0.0232(13) 0.0008(10) 0.0051(10) -0.0067(11)
C26 0.0221(13) 0.0296(14) 0.0238(13) -0.0021(11) -0.0033(11) 0.0046(11)
C29 0.0207(14) 0.0476(19) 0.0441(18) -0.0160(15) -0.0022(13) -0.0039(13)

_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 1.9385(17) . ?
Zn1 N1 2.009(2) . ?
Zn1 N3 2.038(2) . ?
Zn1 N2 2.042(2) . ?
Zn1 C28 2.585(3) . ?
N2 C10 1.338(3) . ?
N2 N5 1.380(3) . ?
N3 C19 1.340(3) . ?
N3 N6 1.377(3) . ?
N1 C1 1.342(3) . ?
N1 N4 1.382(3) . ?
O1 C28 1.293(3) . ?
N6 C21 1.356(3) . ?
N6 B1 1.557(3) . ?
N4 C3 1.363(3) . ?
N4 B1 1.561(3) . ?
C3 C2 1.386(3) . ?
C3 C7 1.505(3) . ?
O2 C28 1.228(3) . ?
N5 C12 1.360(3) . ?
N5 B1 1.557(3) . ?
C12 C11 1.387(3) . ?
C12 C16 1.509(3) . ?
C21 C20 1.389(3) . ?
C21 C25 1.507(3) . ?
C1 C2 1.396(3) . ?
C1 C4 1.509(3) . ?
C16 C18 1.528(3) . ?
C16 CC19 1.535(3) . ?
C10 C11 1.391(3) . ?
C10 C13 1.511(3) . ?
C22 C19 1.514(3) . ?
C22 C24 1.529(3) . ?
C22 C23 1.531(4) . ?
C20 C19 1.400(3) . ?
C6 C4 1.532(3) . ?
C7 C8 1.530(3) . ?
C7 C9 1.538(3) . ?
C25 C27 1.530(3) . ?
C25 C26 1.535(3) . ?
C5 C4 1.523(3) . ?
C13 C14 1.531(3) . ?
C13 C15 1.534(4) . ?
C28 C29 1.510(4) . ?

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 N1 133.85(8) . . ?
O1 Zn1 N3 124.77(8) . . ?
N1 Zn1 N3 94.58(8) . . ?
O1 Zn1 N2 107.98(8) . . ?
N1 Zn1 N2 89.92(8) . . ?
N3 Zn1 N2 94.26(8) . . ?
O1 Zn1 C28 28.96(8) . . ?
N1 Zn1 C28 120.04(8) . . ?
N3 Zn1 C28 111.62(8) . . ?
N2 Zn1 C28 136.94(8) . . ?
C10 N2 N5 107.56(18) . . ?
C10 N2 Zn1 138.32(16) . . ?
N5 N2 Zn1 113.38(14) . . ?
C19 N3 N6 107.15(19) . . ?
C19 N3 Zn1 139.58(17) . . ?
N6 N3 Zn1 113.10(14) . . ?
C1 N1 N4 107.47(19) . . ?
C1 N1 Zn1 138.47(16) . . ?
N4 N1 Zn1 113.31(14) . . ?
C28 O1 Zn1 104.46(15) . . ?
C21 N6 N3 109.71(18) . . ?
C21 N6 B1 130.34(19) . . ?
N3 N6 B1 119.86(18) . . ?
C3 N4 N1 108.92(18) . . ?
C3 N4 B1 131.11(19) . . ?
N1 N4 B1 119.85(18) . . ?
N4 C3 C2 107.8(2) . . ?
N4 C3 C7 124.3(2) . . ?
C2 C3 C7 127.6(2) . . ?
C12 N5 N2 108.89(18) . . ?
C12 N5 B1 132.11(19) . . ?
N2 N5 B1 118.98(18) . . ?
N5 C12 C11 107.7(2) . . ?
N5 C12 C16 125.6(2) . . ?
C11 C12 C16 126.7(2) . . ?
N6 C21 C20 107.5(2) . . ?
N6 C21 C25 123.2(2) . . ?
C20 C21 C25 129.3(2) . . ?
N1 C1 C2 109.5(2) . . ?
N1 C1 C4 121.0(2) . . ?
C2 C1 C4 129.5(2) . . ?
C12 C16 C18 109.9(2) . . ?
C12 C16 CC19 110.4(2) . . ?
C18 C16 CC19 109.9(2) . . ?
N2 C10 C11 109.5(2) . . ?
N2 C10 C13 120.7(2) . . ?
C11 C10 C13 129.8(2) . . ?
C19 C22 C24 111.2(2) . . ?
C19 C22 C23 111.4(2) . . ?
C24 C22 C23 110.1(2) . . ?
C12 C11 C10 106.4(2) . . ?
C21 C20 C19 106.1(2) . . ?
C3 C7 C8 111.0(2) . . ?
C3 C7 C9 109.1(2) . . ?
C8 C7 C9 110.1(2) . . ?
N3 C19 C20 109.5(2) . . ?
N3 C19 C22 120.9(2) . . ?
C20 C19 C22 129.6(2) . . ?
C21 C25 C27 110.9(2) . . ?
C21 C25 C26 111.1(2) . . ?
C27 C25 C26 109.9(2) . . ?
C3 C2 C1 106.3(2) . . ?
C1 C4 C5 110.6(2) . . ?
C1 C4 C6 111.6(2) . . ?
C5 C4 C6 111.3(2) . . ?
C10 C13 C14 110.6(2) . . ?
C10 C13 C15 111.1(2) . . ?
C14 C13 C15 110.3(2) . . ?
O2 C28 O1 122.4(2) . . ?
O2 C28 C29 121.6(2) . . ?
O1 C28 C29 116.0(2) . . ?
O2 C28 Zn1 75.96(15) . . ?
O1 C28 Zn1 46.58(11) . . ?
C29 C28 Zn1 161.9(2) . . ?
N6 B1 N5 108.70(18) . . ?
N6 B1 N4 108.26(18) . . ?
N5 B1 N4 110.13(18) . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 953114'