# 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.
#
#  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_1330o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H47 N3 Zn'
_chemical_formula_weight         527.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   15.3901(3)
_cell_length_b                   9.7161(2)
_cell_length_c                   20.5004(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.737(2)
_cell_angle_gamma                90.00
_cell_volume                     3058.94(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6264
_cell_measurement_theta_min      4.2830
_cell_measurement_theta_max      62.5450

_exptl_crystal_description       'transparent prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11229
_diffrn_reflns_av_R_equivalents  0.0149
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.32
_diffrn_reflns_theta_max         62.63
_reflns_number_total             4883
_reflns_number_gt                4468
_reflns_threshold_expression     >2\s(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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^ > 2\s(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^)+(0.0503P)^2^+0.9955P] 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         4883
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0898
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.26484(10) 0.25643(16) 0.69067(7) 0.0261(3) Uani 1 1 d . . .
C2 C 0.23705(10) 0.19683(17) 0.74804(7) 0.0298(4) Uani 1 1 d . . .
H2 H 0.2313 0.0995 0.7471 0.036 Uiso 1 1 calc R . .
C3 C 0.21652(10) 0.25987(16) 0.80645(8) 0.0276(3) Uani 1 1 d . . .
C4 C 0.18702(13) 0.16833(18) 0.86026(9) 0.0413(4) Uani 1 1 d . . .
H4A H 0.2303 0.1707 0.8975 0.062 Uiso 1 1 calc R . .
H4B H 0.1807 0.0737 0.8441 0.062 Uiso 1 1 calc R . .
H4C H 0.1309 0.2011 0.8741 0.062 Uiso 1 1 calc R . .
C5 C 0.27865(13) 0.16015(17) 0.63457(8) 0.0370(4) Uani 1 1 d . . .
H5A H 0.2305 0.1701 0.6012 0.056 Uiso 1 1 calc R . .
H5B H 0.2808 0.0651 0.6505 0.056 Uiso 1 1 calc R . .
H5C H 0.3336 0.1828 0.6155 0.056 Uiso 1 1 calc R . .
C6 C 0.28749(13) 0.79114(18) 0.69751(10) 0.0441(4) Uani 1 1 d . . .
H6A H 0.2344 0.8425 0.6842 0.066 Uiso 1 1 calc R . .
H6B H 0.3026 0.7304 0.6618 0.066 Uiso 1 1 calc R . .
H6C H 0.3353 0.8558 0.7077 0.066 Uiso 1 1 calc R . .
C7 C 0.24898(14) 0.79484(18) 0.80796(10) 0.0453(5) Uani 1 1 d . . .
H7A H 0.2944 0.8639 0.8177 0.068 Uiso 1 1 calc R . .
H7B H 0.2426 0.7372 0.8466 0.068 Uiso 1 1 calc R . .
H7C H 0.1936 0.8411 0.7960 0.068 Uiso 1 1 calc R . .
C8 C 0.29954(10) 0.44582(16) 0.62158(7) 0.0260(3) Uani 1 1 d . . .
C9 C 0.23260(12) 0.46651(16) 0.57257(8) 0.0298(4) Uani 1 1 d . . .
C10 C 0.25352(14) 0.53042(18) 0.51467(9) 0.0397(4) Uani 1 1 d . . .
H10 H 0.2091 0.5458 0.4811 0.048 Uiso 1 1 calc R . .
C11 C 0.33751(14) 0.5715(2) 0.50549(9) 0.0451(5) Uani 1 1 d . . .
H11 H 0.3508 0.6137 0.4655 0.054 Uiso 1 1 calc R . .
C12 C 0.40240(13) 0.5516(2) 0.55417(9) 0.0421(4) Uani 1 1 d . . .
H12 H 0.4602 0.5798 0.5471 0.050 Uiso 1 1 calc R . .
C13 C 0.38487(12) 0.49071(18) 0.61363(9) 0.0325(4) Uani 1 1 d . . .
C14 C 0.45608(12) 0.4724(2) 0.66794(10) 0.0439(5) Uani 1 1 d . . .
H14 H 0.4276 0.4746 0.7104 0.053 Uiso 1 1 calc R . .
C15 C 0.50016(15) 0.3334(2) 0.66310(14) 0.0706(7) Uani 1 1 d . . .
H15A H 0.4565 0.2603 0.6646 0.106 Uiso 1 1 calc R . .
H15B H 0.5437 0.3225 0.6998 0.106 Uiso 1 1 calc R . .
H15C H 0.5287 0.3279 0.6218 0.106 Uiso 1 1 calc R . .
C16 C 0.52433(16) 0.5866(3) 0.67006(14) 0.0718(7) Uani 1 1 d . . .
H16A H 0.5586 0.5799 0.6315 0.108 Uiso 1 1 calc R . .
H16B H 0.5630 0.5770 0.7097 0.108 Uiso 1 1 calc R . .
H16C H 0.4953 0.6764 0.6703 0.108 Uiso 1 1 calc R . .
C17 C 0.13927(11) 0.4291(2) 0.58401(8) 0.0357(4) Uani 1 1 d . . .
H17 H 0.1406 0.3624 0.6212 0.043 Uiso 1 1 calc R . .
C18 C 0.09018(13) 0.5575(2) 0.60471(11) 0.0523(5) Uani 1 1 d . . .
H18A H 0.1218 0.5998 0.6426 0.078 Uiso 1 1 calc R . .
H18B H 0.0316 0.5313 0.6163 0.078 Uiso 1 1 calc R . .
H18C H 0.0858 0.6234 0.5685 0.078 Uiso 1 1 calc R . .
C19 C 0.09159(13) 0.3594(2) 0.52494(10) 0.0501(5) Uani 1 1 d . . .
H19A H 0.0885 0.4229 0.4877 0.075 Uiso 1 1 calc R . .
H19B H 0.0325 0.3345 0.5358 0.075 Uiso 1 1 calc R . .
H19C H 0.1232 0.2762 0.5135 0.075 Uiso 1 1 calc R . .
C20 C 0.20348(11) 0.45178(16) 0.87935(8) 0.0278(3) Uani 1 1 d . . .
C21 C 0.12113(12) 0.50739(18) 0.88830(9) 0.0363(4) Uani 1 1 d . . .
C22 C 0.10939(14) 0.5749(2) 0.94740(10) 0.0489(5) Uani 1 1 d . . .
H22 H 0.0538 0.6117 0.9551 0.059 Uiso 1 1 calc R . .
C23 C 0.17648(15) 0.5892(2) 0.99461(9) 0.0491(5) Uani 1 1 d . . .
H23 H 0.1673 0.6377 1.0338 0.059 Uiso 1 1 calc R . .
C24 C 0.25678(15) 0.53335(18) 0.98519(9) 0.0418(5) Uani 1 1 d . . .
H24 H 0.3026 0.5431 1.0182 0.050 Uiso 1 1 calc R . .
C25 C 0.27197(12) 0.46248(16) 0.92779(8) 0.0311(4) Uani 1 1 d . . .
C26 C 0.36123(11) 0.40480(19) 0.91702(8) 0.0364(4) Uani 1 1 d . . .
H26 H 0.3542 0.3357 0.8809 0.044 Uiso 1 1 calc R . .
C27 C 0.40248(14) 0.3307(2) 0.97729(10) 0.0509(5) Uani 1 1 d . . .
H27A H 0.4107 0.3961 1.0136 0.076 Uiso 1 1 calc R . .
H27B H 0.4590 0.2925 0.9671 0.076 Uiso 1 1 calc R . .
H27C H 0.3641 0.2560 0.9897 0.076 Uiso 1 1 calc R . .
C28 C 0.42114(14) 0.5182(2) 0.89466(12) 0.0566(6) Uani 1 1 d . . .
H28A H 0.3951 0.5606 0.8546 0.085 Uiso 1 1 calc R . .
H28B H 0.4778 0.4787 0.8860 0.085 Uiso 1 1 calc R . .
H28C H 0.4289 0.5882 0.9290 0.085 Uiso 1 1 calc R . .
C29 C 0.04711(13) 0.4963(2) 0.83584(11) 0.0496(5) Uani 1 1 d . . .
H29 H 0.0662 0.4321 0.8014 0.060 Uiso 1 1 calc R . .
C30 C 0.02725(17) 0.6345(3) 0.80338(14) 0.0812(8) Uani 1 1 d . . .
H30A H 0.0085 0.6999 0.8360 0.122 Uiso 1 1 calc R . .
H30B H -0.0193 0.6231 0.7688 0.122 Uiso 1 1 calc R . .
H30C H 0.0797 0.6695 0.7844 0.122 Uiso 1 1 calc R . .
C31 C -0.03545(18) 0.4373(4) 0.86197(17) 0.0951(10) Uani 1 1 d . . .
H31A H -0.0222 0.3489 0.8834 0.143 Uiso 1 1 calc R . .
H31B H -0.0793 0.4235 0.8257 0.143 Uiso 1 1 calc R . .
H31C H -0.0580 0.5014 0.8936 0.143 Uiso 1 1 calc R . .
N1 N 0.27804(8) 0.39072(13) 0.68338(6) 0.0243(3) Uani 1 1 d . . .
N2 N 0.22139(8) 0.39466(13) 0.81706(6) 0.0248(3) Uani 1 1 d . . .
N3 N 0.27295(11) 0.71006(15) 0.75440(7) 0.0402(4) Uani 1 1 d . . .
Zn1 Zn 0.257960(13) 0.52237(2) 0.751805(9) 0.02457(10) Uani 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
C1 0.0305(8) 0.0235(8) 0.0243(8) -0.0004(6) 0.0018(6) 0.0020(6)
C2 0.0411(9) 0.0180(8) 0.0306(9) -0.0001(6) 0.0029(7) -0.0003(6)
C3 0.0321(8) 0.0244(8) 0.0266(8) 0.0028(6) 0.0032(6) -0.0015(6)
C4 0.0655(12) 0.0265(9) 0.0335(9) 0.0021(7) 0.0154(8) -0.0064(8)
C5 0.0583(11) 0.0239(8) 0.0297(9) -0.0028(7) 0.0091(8) 0.0006(8)
C6 0.0544(12) 0.0261(9) 0.0520(11) 0.0065(8) 0.0050(9) -0.0021(8)
C7 0.0569(12) 0.0263(9) 0.0535(11) -0.0084(8) 0.0090(9) -0.0012(8)
C8 0.0340(8) 0.0197(7) 0.0247(8) -0.0004(6) 0.0060(6) 0.0012(6)
C9 0.0403(9) 0.0243(8) 0.0248(8) 0.0010(6) 0.0020(7) 0.0002(7)
C10 0.0567(12) 0.0342(10) 0.0280(9) 0.0046(7) 0.0006(8) 0.0005(8)
C11 0.0675(13) 0.0386(10) 0.0309(9) 0.0069(8) 0.0154(9) -0.0090(9)
C12 0.0475(11) 0.0389(10) 0.0417(10) -0.0018(8) 0.0180(8) -0.0101(8)
C13 0.0347(9) 0.0301(8) 0.0336(9) -0.0043(7) 0.0088(7) -0.0015(7)
C14 0.0296(9) 0.0598(13) 0.0426(11) -0.0016(9) 0.0060(8) -0.0010(8)
C15 0.0510(13) 0.0581(14) 0.100(2) 0.0110(13) -0.0176(13) 0.0030(11)
C16 0.0524(13) 0.0623(15) 0.098(2) -0.0080(14) -0.0165(13) -0.0091(12)
C17 0.0349(9) 0.0424(10) 0.0293(9) 0.0039(8) -0.0030(7) -0.0007(8)
C18 0.0402(11) 0.0647(13) 0.0514(12) -0.0089(11) -0.0022(9) 0.0088(10)
C19 0.0488(11) 0.0583(13) 0.0415(11) -0.0007(9) -0.0092(9) -0.0096(10)
C20 0.0374(9) 0.0207(7) 0.0260(8) 0.0015(6) 0.0083(7) 0.0001(6)
C21 0.0390(10) 0.0323(9) 0.0392(10) 0.0036(8) 0.0141(8) 0.0037(7)
C22 0.0573(12) 0.0422(11) 0.0501(12) 0.0003(9) 0.0248(10) 0.0147(9)
C23 0.0775(14) 0.0401(11) 0.0315(10) -0.0056(8) 0.0175(10) 0.0114(10)
C24 0.0652(13) 0.0331(10) 0.0272(9) -0.0027(7) 0.0036(8) 0.0022(8)
C25 0.0440(10) 0.0236(8) 0.0259(8) 0.0009(6) 0.0042(7) 0.0012(7)
C26 0.0396(9) 0.0395(10) 0.0295(9) -0.0025(7) -0.0032(7) 0.0028(8)
C27 0.0581(12) 0.0527(12) 0.0404(11) 0.0011(9) -0.0086(9) 0.0139(10)
C28 0.0419(12) 0.0675(15) 0.0599(14) 0.0100(11) -0.0008(10) -0.0076(10)
C29 0.0328(10) 0.0604(12) 0.0563(13) 0.0001(10) 0.0075(9) 0.0062(9)
C30 0.0601(15) 0.089(2) 0.092(2) 0.0276(16) -0.0177(14) -0.0006(14)
C31 0.0519(15) 0.108(2) 0.126(3) 0.026(2) 0.0062(16) -0.0211(16)
N1 0.0299(7) 0.0218(6) 0.0213(6) -0.0001(5) 0.0019(5) 0.0008(5)
N2 0.0303(7) 0.0220(6) 0.0224(6) 0.0013(5) 0.0032(5) 0.0004(5)
N3 0.0599(10) 0.0206(7) 0.0413(8) 0.0002(6) 0.0117(7) -0.0003(7)
Zn1 0.03211(15) 0.01811(15) 0.02370(14) 0.00050(7) 0.00337(9) 0.00017(7)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(2) . ?
C1 C2 1.402(2) . ?
C1 C5 1.508(2) . ?
C2 C3 1.400(2) . ?
C2 H2 0.9500 . ?
C3 N2 1.329(2) . ?
C3 C4 1.510(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N3 1.437(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 N3 1.440(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.403(2) . ?
C8 C9 1.406(2) . ?
C8 N1 1.434(2) . ?
C9 C10 1.396(2) . ?
C9 C17 1.515(2) . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.521(3) . ?
C14 C15 1.517(3) . ?
C14 C16 1.527(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.532(2) . ?
C17 C18 1.533(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.401(2) . ?
C20 C25 1.404(2) . ?
C20 N2 1.435(2) . ?
C21 C22 1.400(3) . ?
C21 C29 1.519(3) . ?
C22 C23 1.375(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.375(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.396(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.513(2) . ?
C26 C28 1.526(3) . ?
C26 C27 1.532(2) . ?
C26 H26 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(3) . ?
C29 C31 1.523(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
N1 Zn1 1.9380(12) . ?
N2 Zn1 1.9350(12) . ?
N3 Zn1 1.8385(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 123.81(14) . . ?
N1 C1 C5 119.50(14) . . ?
C2 C1 C5 116.69(14) . . ?
C3 C2 C1 129.42(16) . . ?
C3 C2 H2 115.3 . . ?
C1 C2 H2 115.3 . . ?
N2 C3 C2 123.91(14) . . ?
N2 C3 C4 118.52(14) . . ?
C2 C3 C4 117.57(14) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 121.36(15) . . ?
C13 C8 N1 119.36(14) . . ?
C9 C8 N1 118.96(14) . . ?
C10 C9 C8 118.19(16) . . ?
C10 C9 C17 120.81(16) . . ?
C8 C9 C17 120.88(14) . . ?
C11 C10 C9 121.05(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 120.15(17) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 121.27(17) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 117.93(17) . . ?
C12 C13 C14 121.15(16) . . ?
C8 C13 C14 120.92(16) . . ?
C15 C14 C13 111.11(17) . . ?
C15 C14 C16 109.82(18) . . ?
C13 C14 C16 113.42(18) . . ?
C15 C14 H14 107.4 . . ?
C13 C14 H14 107.4 . . ?
C16 C14 H14 107.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 113.19(15) . . ?
C9 C17 C18 109.70(16) . . ?
C19 C17 C18 111.05(16) . . ?
C9 C17 H17 107.6 . . ?
C19 C17 H17 107.6 . . ?
C18 C17 H17 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 121.51(15) . . ?
C21 C20 N2 119.58(15) . . ?
C25 C20 N2 118.61(14) . . ?
C22 C21 C20 117.58(18) . . ?
C22 C21 C29 120.86(17) . . ?
C20 C21 C29 121.55(17) . . ?
C23 C22 C21 121.54(18) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 120.11(17) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.96(19) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C20 118.26(17) . . ?
C24 C25 C26 120.60(16) . . ?
C20 C25 C26 121.08(14) . . ?
C25 C26 C28 110.39(16) . . ?
C25 C26 C27 112.89(15) . . ?
C28 C26 C27 110.80(17) . . ?
C25 C26 H26 107.5 . . ?
C28 C26 H26 107.5 . . ?
C27 C26 H26 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 111.56(19) . . ?
C21 C29 C31 112.5(2) . . ?
C30 C29 C31 109.8(2) . . ?
C21 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
C31 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 N1 C8 120.74(13) . . ?
C1 N1 Zn1 122.22(11) . . ?
C8 N1 Zn1 116.74(10) . . ?
C3 N2 C20 120.97(13) . . ?
C3 N2 Zn1 122.32(11) . . ?
C20 N2 Zn1 116.64(10) . . ?
C6 N3 C7 111.50(15) . . ?
C6 N3 Zn1 123.11(12) . . ?
C7 N3 Zn1 123.48(12) . . ?
N3 Zn1 N2 131.12(6) . . ?
N3 Zn1 N1 130.54(6) . . ?
N2 Zn1 N1 98.31(6) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        62.63
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.044
_database_code_depnum_ccdc_archive 'CCDC 943711'
#######################################################################
#
#                 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_1323o

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H59 N3 Zn'
_chemical_formula_weight         719.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   '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                   22.8607(3)
_cell_length_b                   9.6928(1)
_cell_length_c                   19.0631(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.309(1)
_cell_angle_gamma                90.00
_cell_volume                     4032.79(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20273
_cell_measurement_theta_min      4.0070
_cell_measurement_theta_max      62.6380

_exptl_crystal_description       'transparent plate'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89882
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.1399
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40269
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         62.74
_reflns_number_total             6430
_reflns_number_gt                6171
_reflns_threshold_expression     >2\s(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    'SIR92 (Giacovazzo et al., 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^ > 2\s(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^)+(0.0418P)^2^+4.1530P] 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         6430
_refine_ls_number_parameters     501
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1040
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.094
_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
C1 C 0.59964(10) -0.0925(2) 0.64279(12) 0.0281(5) Uani 1 1 d . A .
C2 C 0.62759(10) -0.2179(2) 0.66959(13) 0.0317(5) Uani 1 1 d . . .
H2 H 0.6088 -0.2977 0.6436 0.038 Uiso 1 1 calc R . .
C3 C 0.67957(10) -0.2423(2) 0.72954(12) 0.0302(5) Uani 1 1 d . A .
C4 C 0.69953(12) -0.3910(3) 0.74388(15) 0.0425(6) Uani 1 1 d . . .
H4A H 0.7416 -0.4010 0.7415 0.064 Uiso 1 1 calc R . .
H4B H 0.6721 -0.4502 0.7067 0.064 Uiso 1 1 calc R . .
H4C H 0.6979 -0.4182 0.7928 0.064 Uiso 1 1 calc R . .
C5 C 0.54562(11) -0.0982(3) 0.57445(13) 0.0400(6) Uani 1 1 d . . .
H5A H 0.5103 -0.0530 0.5838 0.060 Uiso 1 1 calc R . .
H5B H 0.5355 -0.1947 0.5608 0.060 Uiso 1 1 calc R . .
H5C H 0.5559 -0.0508 0.5343 0.060 Uiso 1 1 calc R . .
C6 C 0.71739(11) 0.2316(2) 0.80993(13) 0.0353(5) Uani 1 1 d DU . .
H6A H 0.7031 0.3041 0.7721 0.042 Uiso 0.726(7) 1 calc PR A 1
H6B H 0.6955 0.2462 0.8470 0.042 Uiso 0.726(7) 1 calc PR A 1
H6C H 0.7370 0.2831 0.7781 0.042 Uiso 0.274(7) 1 d PR A 2
H6D H 0.6804 0.2841 0.8106 0.042 Uiso 0.274(7) 1 d PR A 2
C7 C 0.78600(17) 0.2581(3) 0.8483(2) 0.0415(11) Uani 0.726(7) 1 d PDU A 1
H7 H 0.8080 0.2473 0.8105 0.050 Uiso 0.726(7) 1 calc PR A 1
N3 N 0.7978(2) 0.4031(4) 0.8783(3) 0.0667(15) Uani 0.726(7) 1 d PDU A 1
C7A C 0.7612(3) 0.2335(8) 0.8872(4) 0.025(2) Uani 0.274(7) 1 d PDU A 2
H7A H 0.7373 0.1940 0.9186 0.030 Uiso 0.274(7) 1 calc PR A 2
N3A N 0.7767(3) 0.3774(8) 0.9153(5) 0.035(2) Uani 0.274(7) 1 d PDU A 2
C8 C 0.81559(14) 0.1680(3) 0.9090(2) 0.0695(11) Uani 1 1 d DU . .
H8A H 0.8309 0.0834 0.8912 0.083 Uiso 0.726(7) 1 calc PR A 1
H8B H 0.7868 0.1414 0.9365 0.083 Uiso 0.726(7) 1 calc PR A 1
H8C H 0.8264 0.1381 0.8648 0.083 Uiso 0.274(7) 1 d PR A 2
H8D H 0.8109 0.0840 0.9363 0.083 Uiso 0.274(7) 1 d PR A 2
C9 C 0.86941(13) 0.2539(3) 0.9580(2) 0.0684(10) Uani 1 1 d U A .
C10 C 0.83827(15) 0.3974(3) 0.9456(3) 0.0895(14) Uani 1 1 d DU . .
H10A H 0.8170 0.4139 0.9831 0.107 Uiso 0.726(7) 1 calc PR A 1
H10B H 0.8697 0.4701 0.9507 0.107 Uiso 0.726(7) 1 calc PR A 1
H10C H 0.8464 0.4469 0.9930 0.107 Uiso 0.274(7) 1 d PR A 2
H10D H 0.8546 0.4532 0.9122 0.107 Uiso 0.274(7) 1 d PR A 2
C11 C 0.88784(14) 0.2189(4) 1.0390(2) 0.0691(11) Uani 1 1 d . . .
C12 C 0.85789(16) 0.1222(4) 1.0702(3) 0.0842(12) Uani 1 1 d . A .
H12 H 0.8256 0.0689 1.0391 0.101 Uiso 1 1 calc R . .
C13 C 0.8741(2) 0.1020(6) 1.1460(3) 0.1026(15) Uani 1 1 d . . .
H13 H 0.8528 0.0367 1.1664 0.123 Uiso 1 1 calc R A .
C14 C 0.9212(2) 0.1774(7) 1.1905(3) 0.115(2) Uani 1 1 d . A .
H14 H 0.9318 0.1658 1.2423 0.137 Uiso 1 1 calc R . .
C15 C 0.9532(2) 0.2690(6) 1.1618(3) 0.1092(19) Uani 1 1 d . . .
H15 H 0.9868 0.3177 1.1933 0.131 Uiso 1 1 calc R A .
C16 C 0.93663(16) 0.2908(5) 1.0870(2) 0.0858(13) Uani 1 1 d . A .
H16 H 0.9588 0.3561 1.0677 0.103 Uiso 1 1 calc R . .
C17 C 0.92507(14) 0.2430(4) 0.92875(19) 0.0653(10) Uani 1 1 d . . .
C18 C 0.95081(15) 0.1139(4) 0.9277(2) 0.0839(13) Uani 1 1 d . A .
H18 H 0.9334 0.0364 0.9446 0.101 Uiso 1 1 calc R . .
C19 C 1.0014(2) 0.0948(6) 0.9025(3) 0.1037(18) Uani 1 1 d . . .
H19 H 1.0177 0.0050 0.9012 0.124 Uiso 1 1 calc R A .
C20 C 1.0274(2) 0.2058(7) 0.8796(2) 0.1080(18) Uani 1 1 d . A .
H20 H 1.0621 0.1933 0.8625 0.130 Uiso 1 1 calc R . .
C21 C 1.0040(2) 0.3348(6) 0.8812(2) 0.1014(15) Uani 1 1 d . . .
H21 H 1.0226 0.4118 0.8656 0.122 Uiso 1 1 calc R A .
C22 C 0.9528(2) 0.3542(5) 0.90567(19) 0.0804(11) Uani 1 1 d . A .
H22 H 0.9368 0.4444 0.9065 0.097 Uiso 1 1 calc R . .
C23 C 0.58593(10) 0.1521(2) 0.64269(11) 0.0276(5) Uani 1 1 d . A .
C24 C 0.53701(10) 0.1980(2) 0.66707(12) 0.0312(5) Uani 1 1 d . . .
C25 C 0.50939(12) 0.3231(3) 0.64033(13) 0.0404(6) Uani 1 1 d . . .
H25 H 0.4762 0.3557 0.6561 0.048 Uiso 1 1 calc R . .
C26 C 0.52942(13) 0.4008(3) 0.59120(13) 0.0436(6) Uani 1 1 d . . .
H26 H 0.5103 0.4865 0.5740 0.052 Uiso 1 1 calc R . .
C27 C 0.57706(12) 0.3541(3) 0.56716(13) 0.0394(6) Uani 1 1 d . . .
H27 H 0.5905 0.4082 0.5333 0.047 Uiso 1 1 calc R . .
C28 C 0.60588(11) 0.2293(2) 0.59152(12) 0.0322(5) Uani 1 1 d . . .
C29 C 0.65811(12) 0.1794(3) 0.56393(13) 0.0399(6) Uani 1 1 d . . .
H29 H 0.6648 0.0793 0.5764 0.048 Uiso 1 1 calc R . .
C30 C 0.71735(14) 0.2561(4) 0.60192(18) 0.0695(10) Uani 1 1 d . . .
H30A H 0.7114 0.3551 0.5921 0.104 Uiso 1 1 calc R . .
H30B H 0.7502 0.2225 0.5830 0.104 Uiso 1 1 calc R . .
H30C H 0.7285 0.2398 0.6550 0.104 Uiso 1 1 calc R . .
C31 C 0.64343(14) 0.1939(3) 0.48068(15) 0.0522(7) Uani 1 1 d . . .
H31A H 0.6052 0.1452 0.4565 0.078 Uiso 1 1 calc R . .
H31B H 0.6768 0.1541 0.4648 0.078 Uiso 1 1 calc R . .
H31C H 0.6389 0.2918 0.4673 0.078 Uiso 1 1 calc R . .
C32 C 0.51550(11) 0.1168(3) 0.72303(13) 0.0349(5) Uani 1 1 d . . .
H32 H 0.5349 0.0234 0.7277 0.042 Uiso 1 1 calc R . .
C33 C 0.53736(13) 0.1863(3) 0.79831(14) 0.0483(7) Uani 1 1 d . . .
H33A H 0.5821 0.1948 0.8134 0.072 Uiso 1 1 calc R . .
H33B H 0.5250 0.1304 0.8344 0.072 Uiso 1 1 calc R . .
H33C H 0.5189 0.2782 0.7955 0.072 Uiso 1 1 calc R . .
C34 C 0.44609(12) 0.0964(3) 0.70011(16) 0.0515(7) Uani 1 1 d . . .
H34A H 0.4260 0.1858 0.6998 0.077 Uiso 1 1 calc R . .
H34B H 0.4354 0.0346 0.7350 0.077 Uiso 1 1 calc R . .
H34C H 0.4324 0.0559 0.6508 0.077 Uiso 1 1 calc R . .
C35 C 0.76750(10) -0.1783(2) 0.82758(12) 0.0292(5) Uani 1 1 d . A .
C36 C 0.76771(11) -0.2131(2) 0.89905(13) 0.0346(5) Uani 1 1 d . . .
C37 C 0.82475(13) -0.2383(3) 0.95042(14) 0.0470(7) Uani 1 1 d . . .
H37 H 0.8266 -0.2597 0.9997 0.056 Uiso 1 1 calc R . .
C38 C 0.87826(12) -0.2329(3) 0.93121(16) 0.0489(7) Uani 1 1 d . . .
H38 H 0.9162 -0.2531 0.9668 0.059 Uiso 1 1 calc R . .
C39 C 0.87701(11) -0.1986(3) 0.86144(15) 0.0441(6) Uani 1 1 d . . .
H39 H 0.9143 -0.1953 0.8490 0.053 Uiso 1 1 calc R . .
C40 C 0.82214(11) -0.1685(3) 0.80820(14) 0.0391(6) Uani 1 1 d . A .
C41 C 0.82219(13) -0.1244(4) 0.73199(16) 0.0687(10) Uani 1 1 d DU . .
H41A H 0.7831 -0.0723 0.7113 0.082 Uiso 0.709(12) 1 calc PR B 1
H41B H 0.7801 -0.1469 0.6998 0.082 Uiso 0.291(12) 1 d PR B 2
C42 C 0.8204(5) -0.2336(11) 0.6812(5) 0.150(5) Uani 0.709(12) 1 d PDU B 1
H42A H 0.8237 -0.1951 0.6350 0.225 Uiso 0.709(12) 1 calc PR B 1
H42B H 0.7816 -0.2837 0.6719 0.225 Uiso 0.709(12) 1 calc PR B 1
H42C H 0.8546 -0.2968 0.7019 0.225 Uiso 0.709(12) 1 calc PR B 1
C43 C 0.8737(4) -0.0203(6) 0.7333(3) 0.076(2) Uani 0.709(12) 1 d PDU B 1
H43A H 0.8649 0.0249 0.6852 0.115 Uiso 0.709(12) 1 calc PR B 1
H43B H 0.9129 -0.0692 0.7441 0.115 Uiso 0.709(12) 1 calc PR B 1
H43C H 0.8760 0.0493 0.7712 0.115 Uiso 0.709(12) 1 calc PR B 1
C42A C 0.8659(9) -0.227(2) 0.7064(9) 0.107(7) Uani 0.291(12) 1 d PDU B 2
H42D H 0.8541 -0.2289 0.6526 0.161 Uiso 0.291(12) 1 calc PR B 2
H42E H 0.8621 -0.3197 0.7250 0.161 Uiso 0.291(12) 1 calc PR B 2
H42F H 0.9084 -0.1954 0.7258 0.161 Uiso 0.291(12) 1 calc PR B 2
C43A C 0.8303(8) 0.0164(14) 0.7186(8) 0.084(5) Uani 0.291(12) 1 d PDU B 2
H43D H 0.8238 0.0306 0.6660 0.127 Uiso 0.291(12) 1 calc PR B 2
H43E H 0.8719 0.0448 0.7461 0.127 Uiso 0.291(12) 1 calc PR B 2
H43F H 0.8006 0.0717 0.7345 0.127 Uiso 0.291(12) 1 calc PR B 2
C44 C 0.70859(12) -0.2228(3) 0.91945(14) 0.0424(6) Uani 1 1 d . . .
H44 H 0.6749 -0.2356 0.8725 0.051 Uiso 1 1 calc R . .
C45 C 0.7063(2) -0.3460(4) 0.9671(3) 0.0912(14) Uani 1 1 d . . .
H45A H 0.7171 -0.4295 0.9447 0.137 Uiso 1 1 calc R . .
H45B H 0.6649 -0.3556 0.9715 0.137 Uiso 1 1 calc R . .
H45C H 0.7356 -0.3329 1.0160 0.137 Uiso 1 1 calc R . .
C46 C 0.69465(19) -0.0913(4) 0.9535(3) 0.0826(12) Uani 1 1 d . . .
H46A H 0.6541 -0.0983 0.9609 0.124 Uiso 1 1 calc R . .
H46B H 0.6951 -0.0135 0.9208 0.124 Uiso 1 1 calc R . .
H46C H 0.7257 -0.0766 1.0009 0.124 Uiso 1 1 calc R . .
N1 N 0.61819(8) 0.02895(18) 0.67373(9) 0.0258(4) Uani 1 1 d . . .
N2 N 0.71100(8) -0.14350(19) 0.77293(10) 0.0281(4) Uani 1 1 d . . .
Zn1 Zn 0.689753(12) 0.05274(3) 0.762034(15) 0.02723(11) Uani 1 1 d . A .

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
C1 0.0249(11) 0.0316(12) 0.0262(11) 0.0006(9) 0.0051(9) 0.0009(9)
C2 0.0311(12) 0.0262(12) 0.0344(12) -0.0043(9) 0.0044(10) -0.0014(9)
C3 0.0290(11) 0.0265(12) 0.0340(12) 0.0002(9) 0.0078(9) 0.0039(9)
C4 0.0414(14) 0.0271(13) 0.0500(15) -0.0034(11) -0.0001(11) 0.0053(11)
C5 0.0378(13) 0.0391(14) 0.0336(13) -0.0025(11) -0.0037(10) 0.0025(11)
C6 0.0381(13) 0.0264(12) 0.0344(12) 0.0008(10) 0.0000(10) 0.0056(10)
C7 0.043(2) 0.0258(18) 0.046(2) -0.0012(15) -0.0004(17) -0.0017(15)
N3 0.079(3) 0.0260(18) 0.069(3) -0.0071(18) -0.018(2) -0.0004(18)
C7A 0.021(4) 0.022(4) 0.032(4) -0.001(3) 0.008(3) -0.001(3)
N3A 0.030(4) 0.024(4) 0.048(5) -0.013(4) 0.005(3) 0.002(3)
C8 0.0502(17) 0.0305(15) 0.094(2) -0.0028(15) -0.0299(17) 0.0028(13)
C9 0.0348(15) 0.0376(16) 0.108(3) -0.0249(17) -0.0159(16) 0.0085(12)
C10 0.0438(17) 0.0359(17) 0.157(4) -0.026(2) -0.019(2) 0.0051(14)
C11 0.0364(16) 0.069(2) 0.087(2) -0.0349(19) -0.0047(16) 0.0215(16)
C12 0.0424(18) 0.081(3) 0.121(4) -0.024(3) 0.011(2) 0.0156(18)
C13 0.082(3) 0.134(4) 0.090(3) -0.008(3) 0.022(3) 0.034(3)
C14 0.079(3) 0.168(6) 0.091(3) -0.040(4) 0.017(3) 0.041(3)
C15 0.075(3) 0.155(5) 0.085(3) -0.065(3) 0.005(2) 0.016(3)
C16 0.0505(19) 0.099(3) 0.097(3) -0.048(2) 0.0056(19) 0.0050(19)
C17 0.0485(17) 0.057(2) 0.067(2) -0.0248(16) -0.0197(15) 0.0052(15)
C18 0.0418(18) 0.070(2) 0.115(3) -0.041(2) -0.0143(19) 0.0107(16)
C19 0.064(3) 0.113(4) 0.105(4) -0.058(3) -0.020(2) 0.025(3)
C20 0.083(3) 0.170(6) 0.060(2) -0.037(3) 0.004(2) 0.029(4)
C21 0.109(4) 0.136(5) 0.060(2) -0.001(3) 0.027(2) 0.017(3)
C22 0.093(3) 0.083(3) 0.053(2) -0.0106(19) 0.0032(19) 0.019(2)
C23 0.0271(11) 0.0273(12) 0.0240(10) 0.0009(9) 0.0009(9) 0.0027(9)
C24 0.0294(11) 0.0337(13) 0.0272(11) 0.0004(9) 0.0033(9) 0.0055(10)
C25 0.0433(14) 0.0414(15) 0.0352(13) 0.0030(11) 0.0100(11) 0.0164(11)
C26 0.0586(16) 0.0347(14) 0.0335(13) 0.0076(11) 0.0077(12) 0.0188(12)
C27 0.0534(15) 0.0342(14) 0.0295(12) 0.0086(10) 0.0106(11) 0.0069(11)
C28 0.0350(12) 0.0335(13) 0.0256(11) 0.0031(9) 0.0050(9) 0.0032(10)
C29 0.0437(14) 0.0413(15) 0.0384(13) 0.0115(11) 0.0177(11) 0.0065(11)
C30 0.0462(17) 0.111(3) 0.0551(19) 0.0016(19) 0.0208(15) -0.0086(18)
C31 0.0673(19) 0.0554(18) 0.0397(15) 0.0029(13) 0.0248(14) 0.0089(15)
C32 0.0331(12) 0.0356(13) 0.0367(12) 0.0027(10) 0.0116(10) 0.0059(10)
C33 0.0558(17) 0.0555(18) 0.0348(13) 0.0044(12) 0.0153(12) -0.0065(14)
C34 0.0377(14) 0.0641(19) 0.0536(16) -0.0012(14) 0.0150(13) 0.0005(13)
C35 0.0289(11) 0.0205(11) 0.0328(12) -0.0005(9) 0.0009(9) 0.0060(9)
C36 0.0408(13) 0.0231(12) 0.0344(12) 0.0034(9) 0.0026(10) 0.0007(10)
C37 0.0586(17) 0.0366(15) 0.0353(14) 0.0081(11) -0.0023(12) 0.0030(12)
C38 0.0359(14) 0.0398(15) 0.0553(17) 0.0014(12) -0.0105(12) 0.0067(11)
C39 0.0303(13) 0.0403(15) 0.0546(16) -0.0064(12) 0.0017(11) 0.0070(11)
C40 0.0306(12) 0.0408(14) 0.0428(14) -0.0051(11) 0.0060(10) 0.0083(10)
C41 0.0353(15) 0.127(3) 0.0453(17) 0.0100(18) 0.0146(13) 0.0153(18)
C42 0.166(9) 0.229(10) 0.085(5) -0.092(6) 0.083(6) -0.124(8)
C43 0.104(6) 0.070(3) 0.070(3) 0.010(3) 0.050(4) 0.005(3)
C42A 0.083(11) 0.172(16) 0.070(9) -0.017(10) 0.025(9) 0.057(12)
C43A 0.066(10) 0.117(8) 0.079(9) 0.027(8) 0.036(8) 0.007(8)
C44 0.0506(15) 0.0349(14) 0.0412(14) 0.0069(11) 0.0127(12) -0.0027(11)
C45 0.094(3) 0.074(3) 0.119(3) 0.054(2) 0.051(3) 0.007(2)
C46 0.093(3) 0.056(2) 0.126(3) -0.019(2) 0.075(3) -0.0140(19)
N1 0.0243(9) 0.0266(10) 0.0243(9) 0.0030(7) 0.0038(7) 0.0044(7)
N2 0.0261(9) 0.0255(10) 0.0289(9) 0.0009(8) 0.0024(7) 0.0043(8)
Zn1 0.02663(17) 0.02416(18) 0.02673(17) 0.00108(11) 0.00156(12) 0.00344(11)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.329(3) . ?
C1 C2 1.397(3) . ?
C1 C5 1.506(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.328(3) . ?
C3 C4 1.512(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7A 1.515(7) . ?
C6 C7 1.542(4) . ?
C6 Zn1 1.974(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C7 C8 1.446(5) . ?
C7 N3 1.511(5) . ?
C7 H6C 1.4882 . ?
C7 H7 1.0000 . ?
C7 H8C 1.4610 . ?
N3 C10 1.342(5) . ?
N3 H10D 1.3563 . ?
C7A C8 1.346(7) . ?
C7A N3A 1.498(9) . ?
C7A H7A 1.0000 . ?
N3A C10 1.367(8) . ?
C8 C9 1.548(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 H8C 0.9901 . ?
C8 H8D 0.9900 . ?
C9 C11 1.513(6) . ?
C9 C17 1.537(5) . ?
C9 C10 1.548(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 H10C 0.9900 . ?
C10 H10D 0.9900 . ?
C11 C12 1.395(6) . ?
C11 C16 1.401(5) . ?
C12 C13 1.394(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.386(5) . ?
C17 C22 1.387(6) . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.365(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.405(3) . ?
C23 C28 1.408(3) . ?
C23 N1 1.435(3) . ?
C24 C25 1.392(3) . ?
C24 C32 1.520(3) . ?
C25 C26 1.382(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.520(3) . ?
C29 C30 1.525(4) . ?
C29 C31 1.528(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C34 1.528(3) . ?
C32 C33 1.528(4) . ?
C32 H32 1.0000 . ?
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 C36 1.402(3) . ?
C35 C40 1.407(3) . ?
C35 N2 1.438(3) . ?
C36 C37 1.400(4) . ?
C36 C44 1.517(4) . ?
C37 C38 1.378(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.363(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.515(4) . ?
C41 C43A 1.410(12) . ?
C41 C42 1.427(7) . ?
C41 C43 1.545(7) . ?
C41 C42A 1.585(11) . ?
C41 H41A 1.0000 . ?
C41 H41B 1.0000 . ?
C42 H41B 1.3697 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 C46 1.506(4) . ?
C44 C45 1.511(4) . ?
C44 H44 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
N1 Zn1 1.9811(17) . ?
N2 Zn1 1.9588(18) . ?

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 C1 C2 123.89(19) . . ?
N1 C1 C5 119.2(2) . . ?
C2 C1 C5 116.9(2) . . ?
C1 C2 C3 129.0(2) . . ?
C1 C2 H2 115.5 . . ?
C3 C2 H2 115.5 . . ?
N2 C3 C2 123.8(2) . . ?
N2 C3 C4 119.8(2) . . ?
C2 C3 C4 116.4(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7A C6 C7 41.5(3) . . ?
C7A C6 Zn1 119.3(3) . . ?
C7 C6 Zn1 120.42(19) . . ?
C7A C6 H6A 132.7 . . ?
C7 C6 H6A 107.2 . . ?
Zn1 C6 H6A 107.2 . . ?
C7A C6 H6B 68.5 . . ?
C7 C6 H6B 107.2 . . ?
Zn1 C6 H6B 107.2 . . ?
H6A C6 H6B 106.9 . . ?
C7A C6 H6C 107.5 . . ?
C7 C6 H6C 68.0 . . ?
Zn1 C6 H6C 107.5 . . ?
H6A C6 H6C 46.1 . . ?
H6B C6 H6C 141.4 . . ?
C7A C6 H6D 107.6 . . ?
C7 C6 H6D 131.3 . . ?
Zn1 C6 H6D 107.5 . . ?
H6A C6 H6D 63.0 . . ?
H6B C6 H6D 45.7 . . ?
H6C C6 H6D 107.0 . . ?
C8 C7 N3 105.7(3) . . ?
C8 C7 C6 116.5(3) . . ?
N3 C7 C6 112.1(3) . . ?
C8 C7 H6C 149.9 . . ?
N3 C7 H6C 101.0 . . ?
C6 C7 H6C 38.1 . . ?
C8 C7 H7 107.3 . . ?
N3 C7 H7 107.3 . . ?
C6 C7 H7 107.3 . . ?
H6C C7 H7 76.9 . . ?
C8 C7 H8C 39.8 . . ?
N3 C7 H8C 129.0 . . ?
C6 C7 H8C 117.3 . . ?
H6C C7 H8C 125.6 . . ?
H7 C7 H8C 69.5 . . ?
C10 N3 C7 108.5(3) . . ?
C10 N3 H10D 43.0 . . ?
C7 N3 H10D 123.4 . . ?
C8 C7A N3A 103.3(5) . . ?
C8 C7A C6 125.2(6) . . ?
N3A C7A C6 112.1(6) . . ?
C8 C7A H7A 104.8 . . ?
N3A C7A H7A 104.8 . . ?
C6 C7A H7A 104.8 . . ?
C10 N3A C7A 112.7(6) . . ?
C7A C8 C7 45.5(4) . . ?
C7A C8 C9 115.3(4) . . ?
C7 C8 C9 104.9(3) . . ?
C7A C8 H8A 132.2 . . ?
C7 C8 H8A 110.8 . . ?
C9 C8 H8A 110.8 . . ?
C7A C8 H8B 65.7 . . ?
C7 C8 H8B 110.8 . . ?
C9 C8 H8B 110.8 . . ?
H8A C8 H8B 108.8 . . ?
C7A C8 H8C 108.5 . . ?
C7 C8 H8C 70.9 . . ?
C9 C8 H8C 108.4 . . ?
H8A C8 H8C 42.4 . . ?
H8B C8 H8C 138.5 . . ?
C7A C8 H8D 108.4 . . ?
C7 C8 H8D 145.0 . . ?
C9 C8 H8D 108.5 . . ?
H8A C8 H8D 66.7 . . ?
H8B C8 H8D 46.6 . . ?
H8C C8 H8D 107.5 . . ?
C11 C9 C17 110.2(2) . . ?
C11 C9 C10 109.5(3) . . ?
C17 C9 C10 113.5(3) . . ?
C11 C9 C8 115.2(3) . . ?
C17 C9 C8 109.8(3) . . ?
C10 C9 C8 98.3(2) . . ?
N3 C10 N3A 43.2(4) . . ?
N3 C10 C9 109.8(3) . . ?
N3A C10 C9 107.8(4) . . ?
N3 C10 H10A 109.7 . . ?
N3A C10 H10A 70.3 . . ?
C9 C10 H10A 109.7 . . ?
N3 C10 H10B 109.7 . . ?
N3A C10 H10B 140.1 . . ?
C9 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N3 C10 H10C 137.8 . . ?
N3A C10 H10C 110.1 . . ?
C9 C10 H10C 110.1 . . ?
H10A C10 H10C 42.5 . . ?
H10B C10 H10C 68.4 . . ?
N3 C10 H10D 69.3 . . ?
N3A C10 H10D 110.1 . . ?
C9 C10 H10D 110.2 . . ?
H10A C10 H10D 137.4 . . ?
H10B C10 H10D 43.3 . . ?
H10C C10 H10D 108.5 . . ?
C12 C11 C16 116.8(4) . . ?
C12 C11 C9 124.3(3) . . ?
C16 C11 C9 118.8(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C14 C13 C12 119.1(6) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.1(5) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 121.3(5) . . ?
C15 C16 H16 119.3 . . ?
C11 C16 H16 119.3 . . ?
C18 C17 C22 117.5(4) . . ?
C18 C17 C9 117.9(4) . . ?
C22 C17 C9 124.6(3) . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.6(4) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C28 121.0(2) . . ?
C24 C23 N1 119.27(19) . . ?
C28 C23 N1 119.65(19) . . ?
C25 C24 C23 118.3(2) . . ?
C25 C24 C32 120.1(2) . . ?
C23 C24 C32 121.6(2) . . ?
C26 C25 C24 121.2(2) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 121.2(2) . . ?
C26 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C29 120.3(2) . . ?
C23 C28 C29 121.4(2) . . ?
C28 C29 C30 111.0(2) . . ?
C28 C29 C31 112.2(2) . . ?
C30 C29 C31 109.8(2) . . ?
C28 C29 H29 107.9 . . ?
C30 C29 H29 107.9 . . ?
C31 C29 H29 107.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C32 C34 113.1(2) . . ?
C24 C32 C33 110.3(2) . . ?
C34 C32 C33 110.3(2) . . ?
C24 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C33 C32 H32 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 121.6(2) . . ?
C36 C35 N2 120.2(2) . . ?
C40 C35 N2 118.0(2) . . ?
C37 C36 C35 117.1(2) . . ?
C37 C36 C44 121.7(2) . . ?
C35 C36 C44 121.2(2) . . ?
C38 C37 C36 121.5(2) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.1(3) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C39 C40 C35 118.2(2) . . ?
C39 C40 C41 120.1(2) . . ?
C35 C40 C41 121.7(2) . . ?
C43A C41 C42 125.1(8) . . ?
C43A C41 C40 119.0(7) . . ?
C42 C41 C40 115.6(5) . . ?
C43A C41 C43 39.8(6) . . ?
C42 C41 C43 111.3(4) . . ?
C40 C41 C43 112.8(3) . . ?
C43A C41 C42A 115.0(11) . . ?
C42 C41 C42A 38.7(7) . . ?
C40 C41 C42A 107.4(7) . . ?
C43 C41 C42A 82.3(10) . . ?
C43A C41 H41A 65.8 . . ?
C42 C41 H41A 105.4 . . ?
C40 C41 H41A 105.4 . . ?
C43 C41 H41A 105.4 . . ?
C42A C41 H41A 140.0 . . ?
C43A C41 H41B 104.7 . . ?
C42 C41 H41B 66.0 . . ?
C40 C41 H41B 104.5 . . ?
C43 C41 H41B 137.9 . . ?
C42A C41 H41B 104.7 . . ?
H41A C41 H41B 44.2 . . ?
C41 C42 H41B 41.8 . . ?
C41 C42 H42A 109.5 . . ?
H41B C42 H42A 103.7 . . ?
C41 C42 H42B 109.5 . . ?
H41B C42 H42B 73.1 . . ?
C41 C42 H42C 109.5 . . ?
H41B C42 H42C 143.0 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
C41 C42A H42D 109.5 . . ?
C41 C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41 C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C41 C43A H43D 109.5 . . ?
C41 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C41 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C46 C44 C45 111.1(3) . . ?
C46 C44 C36 112.2(2) . . ?
C45 C44 C36 113.3(2) . . ?
C46 C44 H44 106.6 . . ?
C45 C44 H44 106.6 . . ?
C36 C44 H44 106.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1 N1 C23 119.82(17) . . ?
C1 N1 Zn1 123.66(14) . . ?
C23 N1 Zn1 116.53(14) . . ?
C3 N2 C35 119.01(18) . . ?
C3 N2 Zn1 124.26(15) . . ?
C35 N2 Zn1 116.47(14) . . ?
N2 Zn1 C6 140.24(8) . . ?
N2 Zn1 N1 95.35(7) . . ?
C6 Zn1 N1 124.41(8) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        62.74
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 943712'