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# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
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#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_jmk21

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 N3 O9 Zn2'
_chemical_formula_sum            'C30 H29 N3 O9 Zn2'
_chemical_formula_weight         706.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   7.9572(6)
_cell_length_b                   15.2139(11)
_cell_length_c                   24.9697(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.666(5)
_cell_angle_gamma                90
_cell_volume                     3022.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8993
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      67.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.455
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25658
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.582
_diffrn_reflns_theta_max         67.809
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5359
_reflns_number_gt                4536
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0703P)²+6.9094P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5359
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1487
_refine_ls_wR_factor_gt          0.1428
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.17766(7) 0.29664(3) 0.29344(2) 0.02310(17) Uani 1 1 d . . . . .
Zn2 Zn 0.32856(7) 0.17942(3) 0.21571(2) 0.02319(17) Uani 1 1 d . . . . .
N1 N 0.0615(4) 0.3768(2) 0.34633(12) 0.0219(7) Uani 1 1 d . . . . .
N2 N -0.2507(4) 0.5043(2) 0.50029(11) 0.0210(7) Uani 1 1 d . . . . .
N3 N -0.5589(4) 0.3977(2) 0.66006(12) 0.0216(7) Uani 1 1 d . . . . .
C1 C -0.0128(5) 0.3445(3) 0.39039(15) 0.0254(8) Uani 1 1 d . . . . .
H1A H -0.0119 0.2828 0.3961 0.030 Uiso 1 1 calc R U . . .
C2 C -0.0897(5) 0.3974(2) 0.42735(15) 0.0247(8) Uani 1 1 d . . . . .
H2A H -0.1406 0.3723 0.4580 0.030 Uiso 1 1 calc R U . . .
C3 C -0.0928(5) 0.4881(2) 0.41969(14) 0.0211(8) Uani 1 1 d . . . . .
C4 C -0.0209(5) 0.5212(2) 0.37350(15) 0.0239(8) Uani 1 1 d . . . . .
H4A H -0.0239 0.5825 0.3662 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0553(5) 0.4638(2) 0.33829(15) 0.0243(8) Uani 1 1 d . . . . .
H5A H 0.1054 0.4872 0.3070 0.029 Uiso 1 1 calc R U . . .
C6 C -0.1751(5) 0.5460(2) 0.46006(14) 0.0210(8) Uani 1 1 d . . . . .
C7 C -0.1717(5) 0.6374(3) 0.45618(14) 0.0240(8) Uani 1 1 d . . . . .
H7A H -0.1147 0.6650 0.4275 0.029 Uiso 1 1 calc R U . . .
C8 C -0.2527(5) 0.6882(3) 0.49472(14) 0.0240(8) Uani 1 1 d . . . . .
C9 C -0.3320(5) 0.6439(2) 0.53634(14) 0.0234(8) Uani 1 1 d . . . . .
H9A H -0.3886 0.6758 0.5634 0.028 Uiso 1 1 calc R U . . .
C10 C -0.3274(5) 0.5522(2) 0.53777(14) 0.0222(8) Uani 1 1 d . . . . .
C11 C -0.4833(5) 0.3603(2) 0.61787(15) 0.0244(8) Uani 1 1 d . . . . .
H11A H -0.4824 0.2980 0.6153 0.029 Uiso 1 1 calc R U . . .
C12 C -0.4071(5) 0.4084(2) 0.57823(15) 0.0240(8) Uani 1 1 d . . . . .
H12A H -0.3545 0.3794 0.5492 0.029 Uiso 1 1 calc R U . . .
C13 C -0.4077(5) 0.4998(2) 0.58100(14) 0.0206(8) Uani 1 1 d . . . . .
C14 C -0.4839(5) 0.5385(2) 0.62499(15) 0.0229(8) Uani 1 1 d . . . . .
H14A H -0.4856 0.6006 0.6287 0.027 Uiso 1 1 calc R U . . .
C15 C -0.5572(5) 0.4857(2) 0.66326(15) 0.0237(8) Uani 1 1 d . . . . .
H15A H -0.6087 0.5129 0.6931 0.028 Uiso 1 1 calc R U . . .
C16 C -0.2540(5) 0.7856(3) 0.49089(15) 0.0260(8) Uani 1 1 d . . . . .
C17 C -0.2639(6) 0.8391(3) 0.53621(16) 0.0325(10) Uani 1 1 d . . . . .
H17A H -0.2707 0.8126 0.5706 0.039 Uiso 1 1 calc R U . . .
C18 C -0.2641(7) 0.9299(3) 0.53220(17) 0.0383(11) Uani 1 1 d . . . . .
H18A H -0.2709 0.9651 0.5635 0.046 Uiso 1 1 calc R U . . .
C19 C -0.2541(7) 0.9694(3) 0.48205(19) 0.0365(10) Uani 1 1 d . . . . .
C20 C -0.2463(6) 0.9171(3) 0.43632(17) 0.0332(10) Uani 1 1 d . . . . .
H20A H -0.2412 0.9438 0.4020 0.040 Uiso 1 1 calc R U . . .
C21 C -0.2459(6) 0.8274(3) 0.44059(16) 0.0293(9) Uani 1 1 d . . . . .
H21A H -0.2401 0.7927 0.4091 0.035 Uiso 1 1 calc R U . . .
O1 O -0.2547(5) 1.05809(19) 0.47264(14) 0.0477(9) Uani 1 1 d . . . . .
C22 C -0.2577(9) 1.1149(3) 0.5184(2) 0.0629(18) Uani 1 1 d . . . . .
H22A H -0.3609 1.1045 0.5385 0.094 Uiso 1 1 calc R U . . .
H22B H -0.2546 1.1763 0.5065 0.094 Uiso 1 1 calc R U . . .
H22C H -0.1599 1.1027 0.5414 0.094 Uiso 1 1 calc R U . . .
O2 O 0.4992(4) 0.1738(2) 0.27710(12) 0.0361(7) Uani 1 1 d . . . . .
C30 C 0.4988(5) 0.2099(2) 0.32198(16) 0.0268(9) Uani 1 1 d . . . . .
C31 C 0.6427(7) 0.1908(3) 0.3602(2) 0.0432(12) Uani 1 1 d . . . . .
H31A H 0.6277 0.1324 0.3759 0.065 Uiso 1 1 calc R U . . .
H31B H 0.6448 0.2351 0.3887 0.065 Uiso 1 1 calc R U . . .
H31C H 0.7489 0.1926 0.3407 0.065 Uiso 1 1 calc R U . . .
O3 O 0.3854(4) 0.26037(18) 0.33827(11) 0.0323(7) Uani 1 1 d . . . . .
O4 O 0.1845(4) 0.08952(18) 0.25415(11) 0.0328(7) Uani 1 1 d . . . . .
C40 C 0.0939(5) 0.1055(3) 0.29316(16) 0.0276(9) Uani 1 1 d . . . . .
C41 C -0.0067(7) 0.0300(3) 0.3162(2) 0.0430(12) Uani 1 1 d . . . . .
H41A H -0.1242 0.0349 0.3043 0.065 Uiso 1 1 calc R U . . .
H41B H -0.0009 0.0321 0.3554 0.065 Uiso 1 1 calc R U . . .
H41C H 0.0398 -0.0259 0.3037 0.065 Uiso 1 1 calc R U . . .
O5 O 0.0755(4) 0.17937(19) 0.31450(13) 0.0398(8) Uani 1 1 d . . . . .
O6 O 0.1150(4) 0.21559(18) 0.17312(11) 0.0302(7) Uani 1 1 d . . . . .
C50 C 0.0042(5) 0.2672(2) 0.18865(15) 0.0251(8) Uani 1 1 d . . . . .
C51 C -0.1426(7) 0.2840(3) 0.1515(2) 0.0437(12) Uani 1 1 d . . . . .
H51A H -0.2477 0.2770 0.1711 0.066 Uiso 1 1 calc R U . . .
H51B H -0.1400 0.2420 0.1217 0.066 Uiso 1 1 calc R U . . .
H51C H -0.1357 0.3440 0.1374 0.066 Uiso 1 1 calc R U . . .
O7 O 0.0058(4) 0.3067(2) 0.23263(12) 0.0407(8) Uani 1 1 d . . . . .
O8 O 0.4290(4) 0.29683(18) 0.19212(12) 0.0351(7) Uani 1 1 d . . . . .
C60 C 0.4131(5) 0.3704(2) 0.21444(15) 0.0250(8) Uani 1 1 d . . . . .
C61 C 0.5123(6) 0.4459(3) 0.19149(17) 0.0343(10) Uani 1 1 d . . . . .
H61A H 0.4572 0.5016 0.2004 0.051 Uiso 1 1 calc R U . . .
H61B H 0.5177 0.4397 0.1525 0.051 Uiso 1 1 calc R U . . .
H61C H 0.6264 0.4455 0.2067 0.051 Uiso 1 1 calc R U . . .
O9 O 0.3251(4) 0.38494(18) 0.25446(11) 0.0331(7) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.028(3) . ?
Zn1 O5 2.032(3) . ?
Zn1 O7 2.037(3) . ?
Zn1 O9 2.039(3) . ?
Zn1 O3 2.061(3) . ?
Zn1 Zn2 2.9058(7) . ?
Zn2 O4 2.032(3) . ?
Zn2 N3 2.034(3) 4_665 ?
Zn2 O2 2.038(3) . ?
Zn2 O8 2.046(3) . ?
Zn2 O6 2.069(3) . ?
N1 C5 1.340(5) . ?
N1 C1 1.348(5) . ?
N2 C6 1.337(5) . ?
N2 C10 1.339(5) . ?
N3 C15 1.341(5) . ?
N3 C11 1.345(5) . ?
N3 Zn2 2.034(3) 4_466 ?
C1 C2 1.374(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.388(5) . ?
C3 C6 1.496(5) . ?
C4 C5 1.384(5) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.397(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(5) . ?
C8 C16 1.485(5) . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.491(5) . ?
C11 C12 1.377(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.393(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(5) . ?
C14 C15 1.383(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(6) . ?
C16 C21 1.410(5) . ?
C17 C18 1.386(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(6) . ?
C18 H18A 0.9500 . ?
C19 O1 1.370(5) . ?
C19 C20 1.394(6) . ?
C20 C21 1.368(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.432(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O2 C30 1.248(5) . ?
C30 O3 1.256(5) . ?
C30 C31 1.510(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O4 C40 1.243(5) . ?
C40 O5 1.253(5) . ?
C40 C41 1.517(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O6 C50 1.246(5) . ?
C50 O7 1.252(5) . ?
C50 C51 1.505(6) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O8 C60 1.258(5) . ?
C60 O9 1.246(5) . ?
C60 C61 1.510(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N1 Zn1 O5 99.94(13) . . ?
N1 Zn1 O7 97.67(13) . . ?
O5 Zn1 O7 89.51(15) . . ?
N1 Zn1 O9 100.60(12) . . ?
O5 Zn1 O9 159.43(12) . . ?
O7 Zn1 O9 88.85(14) . . ?
N1 Zn1 O3 100.14(12) . . ?
O5 Zn1 O3 86.85(14) . . ?
O7 Zn1 O3 162.18(12) . . ?
O9 Zn1 O3 88.47(13) . . ?
N1 Zn1 Zn2 177.30(10) . . ?
O5 Zn1 Zn2 78.68(9) . . ?
O7 Zn1 Zn2 80.04(9) . . ?
O9 Zn1 Zn2 80.85(8) . . ?
O3 Zn1 Zn2 82.14(8) . . ?
O4 Zn2 N3 100.94(12) . 4_665 ?
O4 Zn2 O2 89.50(13) . . ?
N3 Zn2 O2 101.25(12) 4_665 . ?
O4 Zn2 O8 161.37(12) . . ?
N3 Zn2 O8 97.47(12) 4_665 . ?
O2 Zn2 O8 89.64(14) . . ?
O4 Zn2 O6 87.57(13) . . ?
N3 Zn2 O6 99.64(12) 4_665 . ?
O2 Zn2 O6 159.08(12) . . ?
O8 Zn2 O6 86.62(13) . . ?
O4 Zn2 Zn1 81.84(8) . . ?
N3 Zn2 Zn1 177.22(9) 4_665 . ?
O2 Zn2 Zn1 78.47(9) . . ?
O8 Zn2 Zn1 79.76(8) . . ?
O6 Zn2 Zn1 80.61(8) . . ?
C5 N1 C1 117.8(3) . . ?
C5 N1 Zn1 120.9(3) . . ?
C1 N1 Zn1 121.3(3) . . ?
C6 N2 C10 118.7(3) . . ?
C15 N3 C11 117.6(3) . . ?
C15 N3 Zn2 122.6(3) . 4_466 ?
C11 N3 Zn2 119.8(2) . 4_466 ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C6 122.3(3) . . ?
C2 C3 C6 119.9(3) . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 122.9(4) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 122.3(3) . . ?
N2 C6 C3 115.5(3) . . ?
C7 C6 C3 122.1(3) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.5(4) . . ?
C9 C8 C16 121.8(3) . . ?
C7 C8 C16 120.7(3) . . ?
C10 C9 C8 119.3(3) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 C13 114.7(3) . . ?
C9 C10 C13 122.8(3) . . ?
N3 C11 C12 123.0(3) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 119.5(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 117.6(3) . . ?
C14 C13 C10 122.7(3) . . ?
C12 C13 C10 119.7(3) . . ?
C15 C14 C13 119.4(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 122.9(3) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C17 C16 C21 117.5(4) . . ?
C17 C16 C8 122.0(4) . . ?
C21 C16 C8 120.5(3) . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
O1 C19 C18 125.4(4) . . ?
O1 C19 C20 114.9(4) . . ?
C18 C19 C20 119.7(4) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C20 C21 C16 121.3(4) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
C19 O1 C22 117.2(4) . . ?
O1 C22 H22A 109.5 . . ?
O1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C30 O2 Zn2 130.4(3) . . ?
O2 C30 O3 124.7(4) . . ?
O2 C30 C31 118.2(4) . . ?
O3 C30 C31 117.1(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O3 Zn1 124.2(3) . . ?
C40 O4 Zn2 125.0(3) . . ?
O4 C40 O5 125.5(4) . . ?
O4 C40 C41 117.6(4) . . ?
O5 C40 C41 117.0(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 O5 Zn1 128.9(3) . . ?
C50 O6 Zn2 126.0(3) . . ?
O6 C50 O7 125.1(4) . . ?
O6 C50 C51 117.5(4) . . ?
O7 C50 C51 117.4(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 O7 Zn1 128.2(3) . . ?
C60 O8 Zn2 127.4(3) . . ?
O9 C60 O8 125.0(4) . . ?
O9 C60 C61 118.0(3) . . ?
O8 C60 C61 116.9(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 O9 Zn1 126.7(3) . . ?

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.107


_database_code_depnum_ccdc_archive 'CCDC 1002429'
#######################################################################
#
#                 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
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#  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_3s

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H31 N3 O9 Zn2'
_chemical_formula_sum            'C31 H31 N3 O9 Zn2'
_chemical_formula_weight         720.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   7.9713(10)
_cell_length_b                   15.4036(16)
_cell_length_c                   25.046(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.562(10)
_cell_angle_gamma                90
_cell_volume                     3075.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3917
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      67.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.425
_shelx_estimated_absorpt_T_min   0.669
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27516
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         68.177
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5485
_reflns_number_gt                4159
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0579P)²+7.9070P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5485
_refine_ls_number_parameters     411
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1438
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.011
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32814(8) 0.18211(4) 0.28502(2) 0.02334(19) Uani 1 1 d . . . . .
Zn2 Zn 0.18117(8) 0.29755(4) 0.20620(2) 0.02341(19) Uani 1 1 d . . . . .
N1 N 0.0646(5) 0.3784(2) 0.15347(15) 0.0222(8) Uani 1 1 d . . . . .
N2 N -0.2509(5) 0.5040(2) 0.00000(14) 0.0201(8) Uani 1 1 d . . . . .
N3 N -0.5594(5) 0.3953(2) -0.15971(15) 0.0210(8) Uani 1 1 d . . . . .
C1 C -0.0069(6) 0.3470(3) 0.10900(18) 0.0232(10) Uani 1 1 d . . . . .
H1A H -0.0040 0.2862 0.1029 0.028 Uiso 1 1 calc R U . . .
C2 C -0.0844(6) 0.3993(3) 0.07190(18) 0.0221(10) Uani 1 1 d . . . . .
H2A H -0.1326 0.3747 0.0405 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0921(6) 0.4892(3) 0.08043(18) 0.0198(9) Uani 1 1 d . . . . .
C4 C -0.0212(6) 0.5208(3) 0.12715(18) 0.0247(10) Uani 1 1 d . . . . .
H4A H -0.0250 0.5812 0.1349 0.030 Uiso 1 1 calc R U . . .
C5 C 0.0543(6) 0.4644(3) 0.16215(18) 0.0227(10) Uani 1 1 d . . . . .
H5A H 0.1019 0.4871 0.1941 0.027 Uiso 1 1 calc R U . . .
C6 C -0.1750(6) 0.5461(3) 0.03984(17) 0.0183(9) Uani 1 1 d . . . . .
C7 C -0.1723(6) 0.6363(3) 0.04350(18) 0.0217(10) Uani 1 1 d . . . . .
H7A H -0.1147 0.6639 0.0722 0.026 Uiso 1 1 calc R U . . .
C8 C -0.2546(6) 0.6860(3) 0.00469(17) 0.0206(9) Uani 1 1 d . . . . .
C9 C -0.3360(6) 0.6412(3) -0.03660(18) 0.0200(9) Uani 1 1 d . . . . .
H9A H -0.3949 0.6722 -0.0637 0.024 Uiso 1 1 calc R U . . .
C10 C -0.3301(6) 0.5505(3) -0.03782(17) 0.0189(9) Uani 1 1 d . . . . .
C11 C -0.5552(6) 0.4828(3) -0.16419(19) 0.0233(10) Uani 1 1 d . . . . .
H11A H -0.6047 0.5089 -0.1949 0.028 Uiso 1 1 calc R U . . .
C12 C -0.4823(6) 0.5353(3) -0.12629(18) 0.0229(10) Uani 1 1 d . . . . .
H12A H -0.4812 0.5965 -0.1312 0.027 Uiso 1 1 calc R U . . .
C13 C -0.4102(6) 0.4991(3) -0.08078(18) 0.0191(9) Uani 1 1 d . . . . .
C14 C -0.4128(6) 0.4083(3) -0.07695(18) 0.0215(10) Uani 1 1 d . . . . .
H14A H -0.3623 0.3804 -0.0470 0.026 Uiso 1 1 calc R U . . .
C15 C -0.4880(6) 0.3599(3) -0.11620(18) 0.0217(10) Uani 1 1 d . . . . .
H15A H -0.4897 0.2985 -0.1125 0.026 Uiso 1 1 calc R U . . .
C16 C -0.2562(6) 0.7821(3) 0.00795(19) 0.0245(10) Uani 1 1 d . . . . .
C17 C -0.2418(6) 0.8248(3) 0.05680(19) 0.0256(10) Uani 1 1 d . . . . .
H17A H -0.2320 0.7915 0.0886 0.031 Uiso 1 1 calc R U . . .
C18 C -0.2414(7) 0.9139(3) 0.0601(2) 0.0286(11) Uani 1 1 d . . . . .
H18A H -0.2321 0.9413 0.0940 0.034 Uiso 1 1 calc R U . . .
C19 C -0.2545(7) 0.9643(3) 0.0142(2) 0.0281(11) Uani 1 1 d . . . . .
C20 C -0.2707(7) 0.9232(3) -0.0347(2) 0.0303(11) Uani 1 1 d . . . . .
H20A H -0.2815 0.9567 -0.0664 0.036 Uiso 1 1 calc R U . . .
C21 C -0.2713(7) 0.8333(3) -0.03752(19) 0.0273(11) Uani 1 1 d . . . . .
H21A H -0.2823 0.8061 -0.0714 0.033 Uiso 1 1 calc R U . . .
O1 O -0.2510(5) 1.05185(19) 0.02187(14) 0.0339(9) Uani 1 1 d . . . . .
C22 C -0.2544(8) 1.1063(3) -0.0246(2) 0.0348(12) Uani 1 1 d . . . . .
H22A H -0.3620 1.0994 -0.0441 0.042 Uiso 1 1 calc R U . . .
H22B H -0.1616 1.0909 -0.0488 0.042 Uiso 1 1 calc R U . . .
C23 C -0.2346(8) 1.1990(3) -0.0048(2) 0.0397(14) Uani 1 1 d . . . . .
H23A H -0.3316 1.2148 0.0169 0.059 Uiso 1 1 calc R U . . .
H23B H -0.2274 1.2384 -0.0355 0.059 Uiso 1 1 calc R U . . .
H23C H -0.1320 1.2038 0.0169 0.059 Uiso 1 1 calc R U . . .
O30 O 0.5024(5) 0.1796(2) 0.22628(15) 0.0397(9) Uani 1 1 d . . . . .
O31 O 0.3921(5) 0.2641(2) 0.16407(14) 0.0320(8) Uani 1 1 d . . . . .
C30 C 0.5057(6) 0.2162(3) 0.18229(19) 0.0265(10) Uani 1 1 d . . . . .
C31 C 0.6534(8) 0.1993(4) 0.1466(2) 0.0445(15) Uani 1 1 d . . . . .
H31A H 0.7563 0.1965 0.1683 0.067 Uiso 1 1 calc R U . . .
H31B H 0.6628 0.2464 0.1205 0.067 Uiso 1 1 calc R U . . .
H31C H 0.6371 0.1441 0.1279 0.067 Uiso 1 1 calc R U . . .
O40 O 0.1905(5) 0.0922(2) 0.24426(14) 0.0349(9) Uani 1 1 d . . . . .
O41 O 0.0849(5) 0.1805(2) 0.18284(16) 0.0407(10) Uani 1 1 d . . . . .
C40 C 0.1033(6) 0.1082(3) 0.2042(2) 0.0273(11) Uani 1 1 d . . . . .
C41 C 0.0085(8) 0.0322(3) 0.1792(2) 0.0419(14) Uani 1 1 d . . . . .
H41A H -0.1094 0.0346 0.1898 0.063 Uiso 1 1 calc R U . . .
H41B H 0.0583 -0.0225 0.1914 0.063 Uiso 1 1 calc R U . . .
H41C H 0.0156 0.0358 0.1402 0.063 Uiso 1 1 calc R U . . .
O50 O 0.1128(4) 0.2143(2) 0.32522(14) 0.0300(8) Uani 1 1 d . . . . .
O51 O 0.0063(5) 0.3033(3) 0.26460(15) 0.0436(10) Uani 1 1 d . . . . .
C50 C 0.0013(6) 0.2634(3) 0.3075(2) 0.0276(11) Uani 1 1 d . . . . .
C51 C -0.1501(8) 0.2764(4) 0.3423(3) 0.0485(16) Uani 1 1 d . . . . .
H51A H -0.1434 0.3334 0.3596 0.073 Uiso 1 1 calc R U . . .
H51B H -0.1532 0.2309 0.3696 0.073 Uiso 1 1 calc R U . . .
H51C H -0.2522 0.2734 0.3202 0.073 Uiso 1 1 calc R U . . .
O60 O 0.4231(5) 0.2995(2) 0.31041(15) 0.0360(9) Uani 1 1 d . . . . .
O61 O 0.3216(5) 0.3859(2) 0.24679(14) 0.0352(9) Uani 1 1 d . . . . .
C60 C 0.4081(6) 0.3720(3) 0.28833(19) 0.0240(10) Uani 1 1 d . . . . .
C61 C 0.5029(7) 0.4476(3) 0.3124(2) 0.0358(12) Uani 1 1 d . . . . .
H61A H 0.5141 0.4393 0.3510 0.054 Uiso 1 1 calc R U . . .
H61B H 0.4415 0.5016 0.3051 0.054 Uiso 1 1 calc R U . . .
H61C H 0.6146 0.4511 0.2965 0.054 Uiso 1 1 calc R U . . .


_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 N3 2.029(4) 4_666 ?
Zn1 O30 2.034(4) . ?
Zn1 O40 2.035(3) . ?
Zn1 O60 2.059(3) . ?
Zn1 O50 2.059(3) . ?
Zn1 Zn2 2.8959(9) . ?
Zn2 O61 2.029(3) . ?
Zn2 O51 2.032(4) . ?
Zn2 N1 2.033(4) . ?
Zn2 O41 2.043(3) . ?
Zn2 O31 2.059(3) . ?
N1 C1 1.337(6) . ?
N1 C5 1.346(6) . ?
N2 C6 1.331(6) . ?
N2 C10 1.341(6) . ?
N3 C15 1.340(6) . ?
N3 C11 1.353(6) . ?
N3 Zn1 2.029(4) 4_465 ?
C1 C2 1.372(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.403(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(6) . ?
C3 C6 1.492(6) . ?
C4 C5 1.370(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(6) . ?
C7 C8 1.396(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(6) . ?
C8 C16 1.483(6) . ?
C9 C10 1.398(6) . ?
C9 H9A 0.9500 . ?
C10 C13 1.477(6) . ?
C11 C12 1.372(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.389(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.401(6) . ?
C14 C15 1.368(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.389(7) . ?
C16 C17 1.392(6) . ?
C17 C18 1.376(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.389(7) . ?
C18 H18A 0.9500 . ?
C19 O1 1.363(5) . ?
C19 C20 1.384(7) . ?
C20 C21 1.386(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.434(6) . ?
C22 C23 1.519(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
O30 C30 1.238(6) . ?
O31 C30 1.252(6) . ?
C30 C31 1.508(7) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O40 C40 1.240(6) . ?
O41 C40 1.244(6) . ?
C40 C41 1.525(7) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O50 C50 1.246(6) . ?
O51 C50 1.239(6) . ?
C50 C51 1.509(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
O60 C60 1.251(5) . ?
O61 C60 1.261(6) . ?
C60 C61 1.511(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N3 Zn1 O30 100.49(15) 4_666 . ?
N3 Zn1 O40 100.07(14) 4_666 . ?
O30 Zn1 O40 89.58(16) . . ?
N3 Zn1 O60 98.44(14) 4_666 . ?
O30 Zn1 O60 89.35(16) . . ?
O40 Zn1 O60 161.35(14) . . ?
N3 Zn1 O50 99.94(14) 4_666 . ?
O30 Zn1 O50 159.55(14) . . ?
O40 Zn1 O50 87.78(15) . . ?
O60 Zn1 O50 86.74(15) . . ?
N3 Zn1 Zn2 177.38(11) 4_666 . ?
O30 Zn1 Zn2 78.07(10) . . ?
O40 Zn1 Zn2 82.15(10) . . ?
O60 Zn1 Zn2 79.41(10) . . ?
O50 Zn1 Zn2 81.48(9) . . ?
O61 Zn2 O51 89.37(17) . . ?
O61 Zn2 N1 99.29(14) . . ?
O51 Zn2 N1 97.37(15) . . ?
O61 Zn2 O41 159.94(14) . . ?
O51 Zn2 O41 89.22(18) . . ?
N1 Zn2 O41 100.74(15) . . ?
O61 Zn2 O31 88.58(16) . . ?
O51 Zn2 O31 161.63(14) . . ?
N1 Zn2 O31 100.97(14) . . ?
O41 Zn2 O31 86.50(16) . . ?
O61 Zn2 Zn1 81.53(10) . . ?
O51 Zn2 Zn1 79.17(10) . . ?
N1 Zn2 Zn1 176.46(12) . . ?
O41 Zn2 Zn1 78.56(10) . . ?
O31 Zn2 Zn1 82.48(9) . . ?
C1 N1 C5 117.7(4) . . ?
C1 N1 Zn2 120.6(3) . . ?
C5 N1 Zn2 121.8(3) . . ?
C6 N2 C10 118.5(4) . . ?
C15 N3 C11 117.5(4) . . ?
C15 N3 Zn1 119.8(3) . 4_465 ?
C11 N3 Zn1 122.7(3) . 4_465 ?
N1 C1 C2 122.5(4) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 122.9(4) . . ?
C2 C3 C6 119.7(4) . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
N2 C6 C7 122.8(4) . . ?
N2 C6 C3 114.8(4) . . ?
C7 C6 C3 122.4(4) . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 117.1(4) . . ?
C7 C8 C16 120.9(4) . . ?
C9 C8 C16 122.0(4) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 C13 115.1(4) . . ?
C9 C10 C13 122.5(4) . . ?
N3 C11 C12 122.8(4) . . ?
N3 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C14 116.8(4) . . ?
C12 C13 C10 123.7(4) . . ?
C14 C13 C10 119.5(4) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
N3 C15 C14 122.8(4) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C21 C16 C17 117.3(4) . . ?
C21 C16 C8 121.5(4) . . ?
C17 C16 C8 121.2(4) . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 120.5(4) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
O1 C19 C20 125.4(4) . . ?
O1 C19 C18 115.8(4) . . ?
C20 C19 C18 118.8(4) . . ?
C21 C20 C19 120.2(4) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C16 121.6(4) . . ?
C20 C21 H21A 119.2 . . ?
C16 C21 H21A 119.2 . . ?
C19 O1 C22 117.7(4) . . ?
O1 C22 C23 106.6(4) . . ?
O1 C22 H22A 110.4 . . ?
C23 C22 H22A 110.4 . . ?
O1 C22 H22B 110.4 . . ?
C23 C22 H22B 110.4 . . ?
H22A C22 H22B 108.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 O30 Zn1 131.0(3) . . ?
C30 O31 Zn2 123.5(3) . . ?
O30 C30 O31 124.9(5) . . ?
O30 C30 C31 118.2(4) . . ?
O31 C30 C31 116.9(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C40 O40 Zn1 124.5(3) . . ?
C40 O41 Zn2 128.7(3) . . ?
O40 C40 O41 126.1(5) . . ?
O40 C40 C41 116.9(4) . . ?
O41 C40 C41 117.0(5) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 O50 Zn1 124.6(3) . . ?
C50 O51 Zn2 129.1(3) . . ?
O51 C50 O50 125.5(5) . . ?
O51 C50 C51 117.9(5) . . ?
O50 C50 C51 116.6(4) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C60 O60 Zn1 127.9(3) . . ?
C60 O61 Zn2 126.4(3) . . ?
O60 C60 O61 124.4(4) . . ?
O60 C60 C61 117.8(4) . . ?
O61 C60 C61 117.7(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         0.858
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.097



_database_code_depnum_ccdc_archive 'CCDC 1002430'
#######################################################################
#
#                 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_jmk31

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H33 N3 O9 Zn2'
_chemical_formula_sum            'C32 H33 N3 O9 Zn2'
_chemical_formula_weight         734.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.1511(6)
_cell_length_b                   16.0769(12)
_cell_length_c                   24.7374(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.796(3)
_cell_angle_gamma                90
_cell_volume                     3241.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      3.28
_cell_measurement_theta_max      67.83

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.312
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77184
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.278
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5861
_reflns_number_gt                5531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0561P)²+3.1767P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0331
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0981
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.32828(3) 0.68507(2) 0.28450(2) 0.02006(10) Uani 1 1 d . . . . .
Zn2 Zn 0.18109(3) 0.80233(2) 0.20861(2) 0.01895(10) Uani 1 1 d . . . . .
N1 N 0.4431(2) 0.60969(10) 0.33934(6) 0.0178(3) Uani 1 1 d . . . . .
N2 N 0.74976(16) 0.50236(10) 0.50044(5) 0.0137(3) Uani 1 1 d . . . . .
N3 N 1.06324(19) 0.61925(10) 0.65654(6) 0.0172(3) Uani 1 1 d . . . . .
C1 C 0.4485(2) 0.52659(13) 0.33382(8) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.3994 0.5022 0.3026 0.026 Uiso 1 1 calc R U . . .
C2 C 0.5226(2) 0.47485(12) 0.37182(8) 0.0193(4) Uani 1 1 d . . . . .
H2A H 0.5248 0.4164 0.3663 0.023 Uiso 1 1 calc R U . . .
C3 C 0.5936(2) 0.50948(12) 0.41793(7) 0.0143(4) Uani 1 1 d . . . . .
C4 C 0.5898(2) 0.59597(12) 0.42304(8) 0.0177(4) Uani 1 1 d . . . . .
H4A H 0.6390 0.6222 0.4536 0.021 Uiso 1 1 calc R U . . .
C5 C 0.5142(2) 0.64302(12) 0.38330(8) 0.0191(4) Uani 1 1 d . . . . .
H5A H 0.5125 0.7018 0.3873 0.023 Uiso 1 1 calc R U . . .
C6 C 0.6733(2) 0.45866(12) 0.46147(7) 0.0137(4) Uani 1 1 d . . . . .
C7 C 0.6676(2) 0.37218(12) 0.46148(7) 0.0149(4) Uani 1 1 d . . . . .
H7A H 0.6112 0.3433 0.4334 0.018 Uiso 1 1 calc R U . . .
C8 C 0.7457(2) 0.32818(13) 0.50328(7) 0.0152(4) Uani 1 1 d . . . . .
C9 C 0.8257(2) 0.37425(12) 0.54363(7) 0.0144(4) Uani 1 1 d . . . . .
H9A H 0.8807 0.3468 0.5727 0.017 Uiso 1 1 calc R U . . .
C10 C 0.8239(2) 0.46070(11) 0.54087(7) 0.0133(4) Uani 1 1 d . . . . .
C11 C 0.9953(2) 0.64918(12) 0.61104(8) 0.0191(4) Uani 1 1 d . . . . .
H11A H 1.0010 0.7073 0.6043 0.023 Uiso 1 1 calc R U . . .
C12 C 0.9173(2) 0.59909(12) 0.57352(8) 0.0184(4) Uani 1 1 d . . . . .
H12A H 0.8709 0.6227 0.5416 0.022 Uiso 1 1 calc R U . . .
C13 C 0.9068(2) 0.51384(12) 0.58244(7) 0.0141(4) Uani 1 1 d . . . . .
C14 C 0.9744(2) 0.48278(12) 0.63018(8) 0.0203(4) Uani 1 1 d . . . . .
H14A H 0.9678 0.4251 0.6383 0.024 Uiso 1 1 calc R U . . .
C15 C 1.0516(3) 0.53721(13) 0.66585(8) 0.0222(4) Uani 1 1 d . . . . .
H15A H 1.0982 0.5155 0.6983 0.027 Uiso 1 1 calc R U . . .
C16 C 0.7445(2) 0.23631(13) 0.50442(7) 0.0168(4) Uani 1 1 d . . . . .
C17 C 0.7554(3) 0.19251(12) 0.55343(8) 0.0204(4) Uani 1 1 d . . . . .
H17A H 0.7639 0.2224 0.5865 0.024 Uiso 1 1 calc R U . . .
C18 C 0.7538(3) 0.10684(13) 0.55435(8) 0.0247(4) Uani 1 1 d . . . . .
H18A H 0.7621 0.0782 0.5879 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7402(3) 0.06185(14) 0.50614(8) 0.0265(5) Uani 1 1 d . . . . .
C20 C 0.7320(3) 0.10447(13) 0.45704(9) 0.0260(5) Uani 1 1 d . . . . .
H20A H 0.7251 0.0745 0.4240 0.031 Uiso 1 1 calc R U . . .
C21 C 0.7341(3) 0.19029(12) 0.45659(8) 0.0207(4) Uani 1 1 d . . . . .
H21A H 0.7283 0.2188 0.4230 0.025 Uiso 1 1 calc R U . . .
O1 O 0.7324(2) -0.02232(10) 0.51158(7) 0.0381(4) Uani 1 1 d . . . . .
C22 C 0.7023(3) -0.06946(15) 0.46357(10) 0.0384(6) Uani 1 1 d . . . . .
H22A H 0.7963 -0.0644 0.4389 0.046 Uiso 1 1 calc R U . . .
H22B H 0.6027 -0.0486 0.4446 0.046 Uiso 1 1 calc R U . . .
C23 C 0.6786(3) -0.15986(16) 0.47988(11) 0.0367(6) Uani 1 1 d . . . . .
H23A H 0.5849 -0.1641 0.5048 0.044 Uiso 1 1 calc R U . . .
H23B H 0.6527 -0.1935 0.4473 0.044 Uiso 1 1 calc R U . . .
C24 C 0.8284(4) -0.19334(19) 0.50684(13) 0.0506(7) Uani 1 1 d . . . . .
H24A H 0.9195 -0.1927 0.4814 0.076 Uiso 1 1 calc R U . . .
H24B H 0.8081 -0.2506 0.5186 0.076 Uiso 1 1 calc R U . . .
H24C H 0.8564 -0.1589 0.5383 0.076 Uiso 1 1 calc R U . . .
C30 C 0.4992(3) 0.72620(14) 0.18196(9) 0.0266(5) Uani 1 1 d . . . . .
C31 C 0.6445(3) 0.7132(2) 0.14527(13) 0.0532(8) Uani 1 1 d . . . . .
H31A H 0.7466 0.7211 0.1660 0.080 Uiso 1 1 calc R U . . .
H31B H 0.6394 0.7534 0.1155 0.080 Uiso 1 1 calc R U . . .
H31C H 0.6413 0.6566 0.1306 0.080 Uiso 1 1 calc R U . . .
O30 O 0.4958(2) 0.68436(13) 0.22447(7) 0.0441(5) Uani 1 1 d . . . . .
O31 O 0.39123(18) 0.77639(10) 0.16678(6) 0.0264(3) Uani 1 1 d . . . . .
C40 C 0.4054(3) 0.86877(13) 0.29122(8) 0.0244(4) Uani 1 1 d . . . . .
C41 C 0.5045(3) 0.93837(16) 0.31643(10) 0.0395(6) Uani 1 1 d . . . . .
H41A H 0.5149 0.9291 0.3555 0.059 Uiso 1 1 calc R U . . .
H41B H 0.4491 0.9915 0.3097 0.059 Uiso 1 1 calc R U . . .
H41C H 0.6138 0.9396 0.3005 0.059 Uiso 1 1 calc R U . . .
O40 O 0.4226(2) 0.79737(10) 0.31064(7) 0.0355(4) Uani 1 1 d . . . . .
O41 O 0.3146(2) 0.88687(10) 0.25177(6) 0.0334(4) Uani 1 1 d . . . . .
C50 C 0.0090(3) 0.76040(14) 0.31071(8) 0.0252(4) Uani 1 1 d . . . . .
C51 C -0.1377(3) 0.7724(2) 0.34686(12) 0.0501(7) Uani 1 1 d . . . . .
H51A H -0.1380 0.8294 0.3609 0.075 Uiso 1 1 calc R U . . .
H51B H -0.1313 0.7331 0.3771 0.075 Uiso 1 1 calc R U . . .
H51C H -0.2389 0.7625 0.3260 0.075 Uiso 1 1 calc R U . . .
O50 O 0.11969(18) 0.71228(9) 0.32679(6) 0.0253(3) Uani 1 1 d . . . . .
O51 O 0.0110(2) 0.80080(12) 0.26757(7) 0.0438(5) Uani 1 1 d . . . . .
C60 C 0.1055(3) 0.61902(13) 0.20122(8) 0.0242(4) Uani 1 1 d . . . . .
C61 C 0.0089(3) 0.54910(16) 0.17478(11) 0.0405(6) Uani 1 1 d . . . . .
H61A H -0.0987 0.5446 0.1917 0.061 Uiso 1 1 calc R U . . .
H61B H 0.0688 0.4966 0.1794 0.061 Uiso 1 1 calc R U . . .
H61C H -0.0058 0.5609 0.1361 0.061 Uiso 1 1 calc R U . . .
O60 O 0.1918(2) 0.60108(10) 0.24171(6) 0.0330(4) Uani 1 1 d . . . . .
O61 O 0.0908(2) 0.69011(10) 0.18108(7) 0.0350(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O30 2.0310(17) . ?
Zn1 O60 2.0368(16) . ?
Zn1 N1 2.0373(16) . ?
Zn1 O50 2.0558(15) . ?
Zn1 O40 2.0628(16) . ?
Zn1 Zn2 2.9078(4) . ?
Zn2 O51 2.0265(17) . ?
Zn2 N3 2.0339(16) 4_475 ?
Zn2 O41 2.0345(16) . ?
Zn2 O31 2.0562(15) . ?
Zn2 O61 2.0608(16) . ?
N1 C5 1.337(3) . ?
N1 C1 1.344(3) . ?
N2 C6 1.339(2) . ?
N2 C10 1.341(2) . ?
N3 C11 1.337(3) . ?
N3 C15 1.342(3) . ?
N3 Zn2 2.0339(16) 4_676 ?
C1 C2 1.387(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.397(3) . ?
C3 C6 1.494(2) . ?
C4 C5 1.379(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.391(3) . ?
C7 C8 1.399(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C16 1.477(3) . ?
C9 C10 1.392(3) . ?
C9 H9A 0.9500 . ?
C10 C13 1.492(2) . ?
C11 C12 1.378(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(3) . ?
C14 C15 1.387(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.397(3) . ?
C16 C17 1.404(3) . ?
C17 C18 1.377(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.398(3) . ?
C18 H18A 0.9500 . ?
C19 O1 1.361(3) . ?
C19 C20 1.395(3) . ?
C20 C21 1.380(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.427(3) . ?
C22 C23 1.521(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.484(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C30 O31 1.248(3) . ?
C30 O30 1.249(3) . ?
C30 C31 1.517(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 O41 1.251(3) . ?
C40 O40 1.251(3) . ?
C40 C41 1.510(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 O50 1.249(3) . ?
C50 O51 1.250(3) . ?
C50 C51 1.516(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 O60 1.249(3) . ?
C60 O61 1.252(3) . ?
C60 C61 1.516(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
O30 Zn1 O60 89.09(8) . . ?
O30 Zn1 N1 100.15(7) . . ?
O60 Zn1 N1 101.21(7) . . ?
O30 Zn1 O50 160.45(6) . . ?
O60 Zn1 O50 87.47(7) . . ?
N1 Zn1 O50 99.40(6) . . ?
O30 Zn1 O40 89.01(8) . . ?
O60 Zn1 O40 160.33(6) . . ?
N1 Zn1 O40 98.40(7) . . ?
O50 Zn1 O40 87.79(7) . . ?
O30 Zn1 Zn2 78.88(5) . . ?
O60 Zn1 Zn2 82.92(4) . . ?
N1 Zn1 Zn2 175.77(5) . . ?
O50 Zn1 Zn2 81.60(4) . . ?
O40 Zn1 Zn2 77.50(4) . . ?
O51 Zn2 N3 98.14(7) . 4_475 ?
O51 Zn2 O41 89.81(8) . . ?
N3 Zn2 O41 99.37(7) 4_475 . ?
O51 Zn2 O31 160.53(6) . . ?
N3 Zn2 O31 101.33(6) 4_475 . ?
O41 Zn2 O31 87.50(7) . . ?
O51 Zn2 O61 88.99(8) . . ?
N3 Zn2 O61 99.79(7) 4_475 . ?
O41 Zn2 O61 160.78(6) . . ?
O31 Zn2 O61 87.28(7) . . ?
O51 Zn2 Zn1 78.91(5) . . ?
N3 Zn2 Zn1 176.14(5) 4_475 . ?
O41 Zn2 Zn1 83.18(4) . . ?
O31 Zn2 Zn1 81.62(4) . . ?
O61 Zn2 Zn1 77.77(5) . . ?
C5 N1 C1 117.83(16) . . ?
C5 N1 Zn1 119.55(13) . . ?
C1 N1 Zn1 122.61(13) . . ?
C6 N2 C10 118.38(17) . . ?
C11 N3 C15 117.94(16) . . ?
C11 N3 Zn2 119.76(13) . 4_676 ?
C15 N3 Zn2 122.30(13) . 4_676 ?
N1 C1 C2 122.79(18) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.27(18) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 117.65(17) . . ?
C2 C3 C6 123.05(17) . . ?
C4 C3 C6 119.30(17) . . ?
C5 C4 C3 119.45(18) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.98(18) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 122.63(16) . . ?
N2 C6 C3 115.18(16) . . ?
C7 C6 C3 122.19(16) . . ?
C6 C7 C8 119.39(17) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 117.59(19) . . ?
C9 C8 C16 121.30(16) . . ?
C7 C8 C16 121.11(16) . . ?
C10 C9 C8 119.34(17) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
N2 C10 C9 122.68(17) . . ?
N2 C10 C13 115.06(16) . . ?
C9 C10 C13 122.26(16) . . ?
N3 C11 C12 122.59(18) . . ?
N3 C11 H11A 118.7 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 119.87(18) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 117.67(17) . . ?
C14 C13 C10 123.43(17) . . ?
C12 C13 C10 118.90(17) . . ?
C15 C14 C13 119.02(18) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
N3 C15 C14 122.90(18) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C21 C16 C17 117.91(19) . . ?
C21 C16 C8 120.91(16) . . ?
C17 C16 C8 121.18(17) . . ?
C18 C17 C16 121.02(19) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.26(19) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
O1 C19 C20 124.9(2) . . ?
O1 C19 C18 115.68(19) . . ?
C20 C19 C18 119.4(2) . . ?
C21 C20 C19 119.8(2) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 121.55(19) . . ?
C20 C21 H21A 119.2 . . ?
C16 C21 H21A 119.2 . . ?
C19 O1 C22 116.96(18) . . ?
O1 C22 C23 107.91(19) . . ?
O1 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O1 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C24 C23 C22 111.1(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O31 C30 O30 125.3(2) . . ?
O31 C30 C31 117.5(2) . . ?
O30 C30 C31 117.2(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O30 Zn1 129.48(15) . . ?
C30 O31 Zn2 124.65(14) . . ?
O41 C40 O40 125.1(2) . . ?
O41 C40 C41 117.20(19) . . ?
O40 C40 C41 117.69(19) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 O40 Zn1 130.02(14) . . ?
C40 O41 Zn2 124.08(14) . . ?
O50 C50 O51 125.2(2) . . ?
O50 C50 C51 117.6(2) . . ?
O51 C50 C51 117.2(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 O50 Zn1 124.64(13) . . ?
C50 O51 Zn2 129.64(15) . . ?
O60 C60 O61 125.4(2) . . ?
O60 C60 C61 117.3(2) . . ?
O61 C60 C61 117.3(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 O60 Zn1 124.11(15) . . ?
C60 O61 Zn2 129.47(15) . . ?

_refine_diff_density_max         0.677
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.074


_database_code_depnum_ccdc_archive 'CCDC 1002431'
#######################################################################
#
#                 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_jmk36

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H29 N3 O'
_chemical_formula_sum            'C28 H29 N3 O'
_chemical_formula_weight         423.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   19.3470(19)
_cell_length_b                   11.0840(13)
_cell_length_c                   10.8074(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.930(7)
_cell_angle_gamma                90
_cell_volume                     2314.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1650
_cell_measurement_theta_min      4.58
_cell_measurement_theta_max      66.06

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.581
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8976
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.577
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             2852
_reflns_number_gt                2562
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.997
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.992

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0507P)²+0.1407P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   -0.1(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2852
_refine_ls_number_parameters     291
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.49935(12) 0.2660(2) 0.3454(2) 0.0311(5) Uani 1 1 d . . . . .
N2 N 0.30431(11) 0.1854(2) 0.0287(2) 0.0242(5) Uani 1 1 d . . . . .
N3 N 0.25394(12) 0.1453(2) -0.4310(2) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.44571(14) 0.2231(3) 0.4033(3) 0.0309(6) Uani 1 1 d . . . . .
H1A H 0.4518 0.2085 0.4898 0.037 Uiso 1 1 calc R U . . .
C2 C 0.38124(13) 0.1980(3) 0.3464(3) 0.0272(6) Uani 1 1 d . . . . .
H2A H 0.3449 0.1676 0.3934 0.033 Uiso 1 1 calc R U . . .
C3 C 0.37062(13) 0.2180(2) 0.2200(3) 0.0240(6) Uani 1 1 d . . . . .
C4 C 0.42641(14) 0.2631(3) 0.1581(3) 0.0296(6) Uani 1 1 d . . . . .
H4A H 0.4221 0.2781 0.0715 0.036 Uiso 1 1 calc R U . . .
C5 C 0.48851(14) 0.2860(3) 0.2245(3) 0.0316(7) Uani 1 1 d . . . . .
H5A H 0.5257 0.3181 0.1807 0.038 Uiso 1 1 calc R U . . .
C6 C 0.30281(13) 0.1928(2) 0.1523(3) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.24244(13) 0.1795(2) 0.2152(3) 0.0245(6) Uani 1 1 d . . . . .
H7A H 0.2439 0.1860 0.3030 0.029 Uiso 1 1 calc R U . . .
C8 C 0.17973(13) 0.1566(2) 0.1503(3) 0.0236(6) Uani 1 1 d . . . . .
C9 C 0.18135(14) 0.1524(2) 0.0213(3) 0.0246(6) Uani 1 1 d . . . . .
H9A H 0.1399 0.1399 -0.0280 0.030 Uiso 1 1 calc R U . . .
C10 C 0.24407(13) 0.1665(2) -0.0348(2) 0.0232(6) Uani 1 1 d . . . . .
C11 C 0.30761(14) 0.1159(3) -0.3540(3) 0.0305(7) Uani 1 1 d . . . . .
H11A H 0.3489 0.0893 -0.3893 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30674(14) 0.1218(3) -0.2267(3) 0.0271(6) Uani 1 1 d . . . . .
H12A H 0.3468 0.1006 -0.1770 0.033 Uiso 1 1 calc R U . . .
C13 C 0.24697(13) 0.1589(2) -0.1715(3) 0.0245(6) Uani 1 1 d . . . . .
C14 C 0.19058(14) 0.1884(3) -0.2506(3) 0.0270(6) Uani 1 1 d . . . . .
H14A H 0.1482 0.2129 -0.2179 0.032 Uiso 1 1 calc R U . . .
C15 C 0.19671(15) 0.1816(3) -0.3771(3) 0.0312(7) Uani 1 1 d . . . . .
H15A H 0.1578 0.2042 -0.4292 0.037 Uiso 1 1 calc R U . . .
C16 C 0.11495(13) 0.1339(2) 0.2141(3) 0.0236(6) Uani 1 1 d . . . . .
C17 C 0.11668(14) 0.0986(3) 0.3381(3) 0.0261(6) Uani 1 1 d . . . . .
H17A H 0.1601 0.0917 0.3827 0.031 Uiso 1 1 calc R U . . .
C18 C 0.05718(14) 0.0736(3) 0.3973(3) 0.0270(6) Uani 1 1 d . . . . .
H18A H 0.0600 0.0509 0.4822 0.032 Uiso 1 1 calc R U . . .
C19 C -0.00753(13) 0.0813(2) 0.3336(3) 0.0261(6) Uani 1 1 d . . . . .
C20 C -0.01061(14) 0.1156(3) 0.2103(3) 0.0297(6) Uani 1 1 d . . . . .
H20A H -0.0540 0.1205 0.1654 0.036 Uiso 1 1 calc R U . . .
C21 C 0.04991(14) 0.1428(3) 0.1522(3) 0.0275(6) Uani 1 1 d . . . . .
H21A H 0.0470 0.1680 0.0681 0.033 Uiso 1 1 calc R U . . .
O1 O -0.06274(9) 0.05174(19) 0.4006(2) 0.0314(5) Uani 1 1 d . . . . .
C22 C -0.12959(14) 0.0482(3) 0.3367(3) 0.0311(6) Uani 1 1 d . . . . .
H22A H -0.1294 -0.0103 0.2675 0.037 Uiso 1 1 calc R U . . .
H22B H -0.1415 0.1287 0.3021 0.037 Uiso 1 1 calc R U . . .
C23 C -0.18198(14) 0.0109(3) 0.4278(3) 0.0352(7) Uani 1 1 d . . . . .
H23A H -0.1833 0.0718 0.4946 0.042 Uiso 1 1 calc R U . . .
H23B H -0.1680 -0.0672 0.4659 0.042 Uiso 1 1 calc R U . . .
C24 C -0.25402(15) -0.0014(3) 0.3641(3) 0.0396(8) Uani 1 1 d . . . . .
H24A H -0.2635 0.0706 0.3116 0.048 Uiso 1 1 calc R U . . .
H24B H -0.2546 -0.0728 0.3091 0.048 Uiso 1 1 calc R U . . .
C25 C -0.31126(15) -0.0143(3) 0.4540(4) 0.0449(9) Uani 1 1 d . . . . .
H25A H -0.3140 0.0607 0.5033 0.054 Uiso 1 1 calc R U . . .
H25B H -0.2997 -0.0814 0.5119 0.054 Uiso 1 1 calc R U . . .
C26 C -0.38218(17) -0.0389(3) 0.3883(4) 0.0521(10) Uani 1 1 d . . . . .
H26A H -0.3921 0.0253 0.3262 0.063 Uiso 1 1 calc R U . . .
H26B H -0.3801 -0.1166 0.3434 0.063 Uiso 1 1 calc R U . . .
C27 C -0.44091(17) -0.0440(4) 0.4755(5) 0.0597(12) Uani 1 1 d . . . . .
H27A H -0.4456 0.0354 0.5161 0.072 Uiso 1 1 calc R U . . .
H27B H -0.4300 -0.1047 0.5408 0.072 Uiso 1 1 calc R U . . .
C28 C -0.50957(18) -0.0770(4) 0.4069(5) 0.0686(13) Uani 1 1 d . . . . .
H28A H -0.5183 -0.0215 0.3372 0.103 Uiso 1 1 calc R U . . .
H28B H -0.5472 -0.0708 0.4638 0.103 Uiso 1 1 calc R U . . .
H28C H -0.5071 -0.1598 0.3756 0.103 Uiso 1 1 calc R U . . .


_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
N1 C1 1.327(4) . ?
N1 C5 1.331(4) . ?
N2 C10 1.339(3) . ?
N2 C6 1.339(4) . ?
N3 C11 1.337(4) . ?
N3 C15 1.340(4) . ?
C1 C2 1.390(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(4) . ?
C3 C6 1.495(4) . ?
C4 C5 1.391(4) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.389(4) . ?
C7 C8 1.394(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(4) . ?
C8 C16 1.483(4) . ?
C9 C10 1.393(4) . ?
C9 H9A 0.9500 . ?
C10 C13 1.483(4) . ?
C11 C12 1.378(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.390(4) . ?
C14 C15 1.380(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.394(4) . ?
C16 C21 1.398(4) . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.400(4) . ?
C18 H18A 0.9500 . ?
C19 O1 1.361(3) . ?
C19 C20 1.384(4) . ?
C20 C21 1.390(4) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.435(3) . ?
C22 C23 1.507(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.517(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.537(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.532(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C1 N1 C5 115.8(2) . . ?
C10 N2 C6 117.3(2) . . ?
C11 N3 C15 115.8(3) . . ?
N1 C1 C2 124.6(3) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 116.8(2) . . ?
C2 C3 C6 122.2(2) . . ?
C4 C3 C6 121.0(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N1 C5 C4 124.4(3) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C7 122.9(2) . . ?
N2 C6 C3 115.8(2) . . ?
C7 C6 C3 121.3(2) . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 116.4(2) . . ?
C7 C8 C16 122.1(3) . . ?
C9 C8 C16 121.4(2) . . ?
C10 C9 C8 119.7(2) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 123.3(2) . . ?
N2 C10 C13 116.3(2) . . ?
C9 C10 C13 120.3(2) . . ?
N3 C11 C12 124.1(3) . . ?
N3 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C14 C13 C12 116.7(3) . . ?
C14 C13 C10 122.0(2) . . ?
C12 C13 C10 121.3(2) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 124.2(3) . . ?
N3 C15 H15A 117.9 . . ?
C14 C15 H15A 117.9 . . ?
C17 C16 C21 117.2(3) . . ?
C17 C16 C8 121.0(2) . . ?
C21 C16 C8 121.8(2) . . ?
C18 C17 C16 121.7(2) . . ?
C18 C17 H17A 119.2 . . ?
C16 C17 H17A 119.2 . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18A 119.7 . . ?
C19 C18 H18A 119.7 . . ?
O1 C19 C20 125.6(2) . . ?
O1 C19 C18 115.5(3) . . ?
C20 C19 C18 118.9(2) . . ?
C19 C20 C21 119.9(3) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C16 121.8(3) . . ?
C20 C21 H21A 119.1 . . ?
C16 C21 H21A 119.1 . . ?
C19 O1 C22 117.6(2) . . ?
O1 C22 C23 108.2(2) . . ?
O1 C22 H22A 110.1 . . ?
C23 C22 H22A 110.1 . . ?
O1 C22 H22B 110.1 . . ?
C23 C22 H22B 110.1 . . ?
H22A C22 H22B 108.4 . . ?
C22 C23 C24 111.0(3) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 113.5(3) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 112.6(3) . . ?
C24 C25 H25A 109.1 . . ?
C26 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
C26 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C27 C26 C25 113.6(4) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 C28 111.6(4) . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_refine_diff_density_max         0.144
_refine_diff_density_min         -0.162
_refine_diff_density_rms         0.035

_database_code_depnum_ccdc_archive 'CCDC 1002432'
#######################################################################
#
#                 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_jmk36

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C72 H82 N6 O18 Zn4), 3(H2 O)'
_chemical_formula_sum            'C144 H164 N12 O39 Zn8'
_chemical_formula_weight         3216.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1693(8)
_cell_length_b                   17.4457(10)
_cell_length_c                   17.6212(16)
_cell_angle_alpha                104.114(4)
_cell_angle_beta                 112.607(4)
_cell_angle_gamma                109.132(3)
_cell_volume                     3683.4(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8338
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      67.75

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.099
_shelx_estimated_absorpt_T_min   0.850
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43849
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         68.277
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             12927
_reflns_number_gt                10051
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1136P)²+6.0985P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12927
_refine_ls_number_parameters     938
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1876
_refine_ls_wR_factor_gt          0.1704
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.039
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.58761(5) 1.02963(4) 0.23829(4) 0.02919(17) Uani 1 1 d . . . . .
Zn2 Zn 1.42599(4) 0.84753(3) 0.17870(4) 0.02495(16) Uani 1 1 d . . . . .
Zn3 Zn 0.58653(4) 0.43511(4) 0.19461(4) 0.02395(16) Uani 1 1 d . . . . .
Zn4 Zn 0.42626(4) 0.45983(4) 0.23380(4) 0.02443(16) Uani 1 1 d . . . . .
N1 N 1.3146(3) 0.7227(2) 0.1436(2) 0.0217(7) Uani 1 1 d . . . . .
N2 N 1.0052(3) 0.4686(2) 0.1065(2) 0.0193(7) Uani 1 1 d . . . . .
N3 N 0.6963(3) 0.4209(2) 0.1611(2) 0.0225(7) Uani 1 1 d . . . . .
N4 N 0.3186(3) 0.4772(2) 0.2694(2) 0.0236(7) Uani 1 1 d . . . . .
N5 N 0.0107(3) 0.4192(2) 0.3248(2) 0.0181(6) Uani 1 1 d . . . . .
N6 N -0.3026(3) 0.1549(2) 0.2719(2) 0.0255(7) Uani 1 1 d . . . . .
C1 C 1.3286(3) 0.6501(3) 0.1195(3) 0.0242(8) Uani 1 1 d . . . . .
H1A H 1.3914 0.6573 0.1157 0.029 Uiso 1 1 calc R U . . .
C2 C 1.2555(3) 0.5655(3) 0.1001(3) 0.0230(8) Uani 1 1 d . . . . .
H2A H 1.2687 0.5161 0.0842 0.028 Uiso 1 1 calc R U . . .
C3 C 1.1627(3) 0.5536(3) 0.1042(2) 0.0176(8) Uani 1 1 d . . . . .
C4 C 1.1480(3) 0.6286(3) 0.1281(3) 0.0219(8) Uani 1 1 d . . . . .
H4A H 1.0849 0.6229 0.1309 0.026 Uiso 1 1 calc R U . . .
C5 C 1.2249(3) 0.7112(3) 0.1479(3) 0.0247(9) Uani 1 1 d . . . . .
H5A H 1.2140 0.7618 0.1651 0.030 Uiso 1 1 calc R U . . .
C6 C 1.0803(3) 0.4653(3) 0.0861(2) 0.0172(7) Uani 1 1 d . . . . .
C7 C 1.0815(3) 0.3853(3) 0.0502(3) 0.0196(8) Uani 1 1 d . . . . .
H7A H 1.1358 0.3853 0.0358 0.024 Uiso 1 1 calc R U . . .
C8 C 1.0023(3) 0.3050(3) 0.0354(3) 0.0214(8) Uani 1 1 d . . . . .
C9 C 0.9257(3) 0.3100(3) 0.0589(3) 0.0203(8) Uani 1 1 d . . . . .
H9A H 0.8715 0.2574 0.0515 0.024 Uiso 1 1 calc R U . . .
C10 C 0.9291(3) 0.3921(3) 0.0929(3) 0.0190(8) Uani 1 1 d . . . . .
C11 C 0.6797(3) 0.3402(3) 0.1141(3) 0.0264(9) Uani 1 1 d . . . . .
H11A H 0.6153 0.2893 0.0964 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7521(3) 0.3270(3) 0.0898(3) 0.0247(8) Uani 1 1 d . . . . .
H12A H 0.7371 0.2683 0.0559 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8469(3) 0.4008(3) 0.1158(2) 0.0182(8) Uani 1 1 d . . . . .
C14 C 0.8630(3) 0.4848(3) 0.1639(3) 0.0209(8) Uani 1 1 d . . . . .
H14A H 0.9263 0.5370 0.1819 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7873(3) 0.4925(3) 0.1853(3) 0.0231(8) Uani 1 1 d . . . . .
H15A H 0.7999 0.5505 0.2186 0.028 Uiso 1 1 calc R U . . .
C16 C 0.9958(4) 0.2171(3) -0.0058(3) 0.0263(9) Uani 1 1 d . . . . .
C17 C 1.0871(4) 0.2084(3) 0.0053(3) 0.0329(10) Uani 1 1 d . . . . .
H17A H 1.1564 0.2597 0.0400 0.039 Uiso 1 1 calc R U . . .
C18 C 1.0766(5) 0.1235(4) -0.0350(3) 0.0429(12) Uani 1 1 d . . . . .
H18A H 1.1394 0.1175 -0.0261 0.051 Uiso 1 1 calc R U . . .
C19 C 0.9757(5) 0.0483(3) -0.0877(4) 0.0464(14) Uani 1 1 d . . . . .
C20 C 0.8849(5) 0.0573(3) -0.0982(4) 0.0437(12) Uani 1 1 d . . . . .
H20A H 0.8155 0.0061 -0.1332 0.052 Uiso 1 1 calc R U . . .
C21 C 0.8951(4) 0.1394(3) -0.0583(3) 0.0369(11) Uani 1 1 d . . . . .
H21A H 0.8319 0.1444 -0.0663 0.044 Uiso 1 1 calc R U . . .
O1 O 0.9505(4) -0.0394(3) -0.1330(3) 0.0664(12) Uani 1 1 d . . . . .
C22 C 1.0347(5) -0.0552(5) -0.1273(4) 0.0593(16) Uani 1 1 d . . . . .
H22A H 1.0853 -0.0400 -0.0635 0.071 Uiso 1 1 calc R U . . .
H22B H 1.0748 -0.0181 -0.1492 0.071 Uiso 1 1 calc R U . . .
C23 C 0.9862(5) -0.1558(4) -0.1871(4) 0.0565(15) Uani 1 1 d . . . . .
H23A H 1.0461 -0.1710 -0.1758 0.068 Uiso 1 1 calc R U . . .
H23B H 0.9398 -0.1911 -0.1683 0.068 Uiso 1 1 calc R U . . .
C24 C 0.9215(5) -0.1828(5) -0.2856(5) 0.0579(15) Uani 1 1 d . . . . .
H24A H 0.9176 -0.2399 -0.3181 0.069 Uiso 1 1 calc R U . . .
H24B H 0.9615 -0.1372 -0.3006 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8088(5) -0.1951(5) -0.3229(5) 0.0650(17) Uani 1 1 d . . . . .
H25A H 0.7707 -0.2355 -0.3023 0.078 Uiso 1 1 calc R U . . .
H25B H 0.8126 -0.1363 -0.2962 0.078 Uiso 1 1 calc R U . . .
C26 C 0.7423(6) -0.2321(6) -0.4237(5) 0.0789(18) Uani 1 1 d . U . . .
H26A H 0.7745 -0.1856 -0.4416 0.095 Uiso 1 1 calc R U . . .
H26B H 0.7528 -0.2834 -0.4491 0.095 Uiso 1 1 calc R U . . .
C27 C 0.6265(6) -0.2623(7) -0.4700(6) 0.0938(19) Uani 1 1 d . U . . .
H27A H 0.5988 -0.2867 -0.5361 0.113 Uiso 1 1 calc R U . . .
H27B H 0.6152 -0.2093 -0.4538 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5576(7) -0.3325(7) -0.4516(6) 0.109(3) Uani 1 1 d . U . . .
H28A H 0.5560 -0.3896 -0.4781 0.163 Uiso 1 1 calc R U . . .
H28B H 0.4838 -0.3401 -0.4788 0.163 Uiso 1 1 calc R U . . .
H28C H 0.5886 -0.3129 -0.3859 0.163 Uiso 1 1 calc R U . . .
C29 C 0.2353(3) 0.4049(3) 0.2545(3) 0.0233(8) Uani 1 1 d . . . . .
H29A H 0.2279 0.3474 0.2268 0.028 Uiso 1 1 calc R U . . .
C30 C 0.1602(3) 0.4105(3) 0.2778(3) 0.0234(8) Uani 1 1 d . . . . .
H30A H 0.1022 0.3575 0.2659 0.028 Uiso 1 1 calc R U . . .
C31 C 0.1691(3) 0.4937(3) 0.3186(2) 0.0181(8) Uani 1 1 d . . . . .
C32 C 0.2559(3) 0.5689(3) 0.3336(3) 0.0243(8) Uani 1 1 d . . . . .
H32A H 0.2653 0.6272 0.3610 0.029 Uiso 1 1 calc R U . . .
C33 C 0.3276(3) 0.5573(3) 0.3081(3) 0.0266(9) Uani 1 1 d . . . . .
H33A H 0.3863 0.6089 0.3188 0.032 Uiso 1 1 calc R U . . .
C34 C 0.0885(3) 0.4992(3) 0.3454(3) 0.0191(8) Uani 1 1 d . . . . .
C35 C 0.0920(3) 0.5793(3) 0.3868(3) 0.0199(8) Uani 1 1 d . . . . .
H35A H 0.1486 0.6343 0.4008 0.024 Uiso 1 1 calc R U . . .
C36 C 0.0124(3) 0.5792(3) 0.4080(3) 0.0203(8) Uani 1 1 d . . . . .
C37 C -0.0670(3) 0.4960(3) 0.3879(3) 0.0212(8) Uani 1 1 d . . . . .
H37A H -0.1217 0.4927 0.4027 0.025 Uiso 1 1 calc R U . . .
C38 C -0.0654(3) 0.4181(3) 0.3461(3) 0.0192(8) Uani 1 1 d . . . . .
C39 C -0.3183(3) 0.2264(3) 0.2968(3) 0.0282(9) Uani 1 1 d . . . . .
H39A H -0.3831 0.2172 0.2978 0.034 Uiso 1 1 calc R U . . .
C40 C -0.2446(3) 0.3126(3) 0.3209(3) 0.0253(9) Uani 1 1 d . . . . .
H40A H -0.2590 0.3612 0.3376 0.030 Uiso 1 1 calc R U . . .
C41 C -0.1497(3) 0.3273(3) 0.3206(3) 0.0200(8) Uani 1 1 d . . . . .
C42 C -0.1342(3) 0.2530(3) 0.2935(3) 0.0244(8) Uani 1 1 d . . . . .
H42A H -0.0706 0.2601 0.2912 0.029 Uiso 1 1 calc R U . . .
C43 C -0.2120(4) 0.1694(3) 0.2701(3) 0.0269(9) Uani 1 1 d . . . . .
H43A H -0.2002 0.1195 0.2517 0.032 Uiso 1 1 calc R U . . .
C44 C 0.0088(3) 0.6630(3) 0.4472(3) 0.0212(8) Uani 1 1 d . . . . .
C45 C -0.0895(4) 0.6613(3) 0.4316(3) 0.0281(9) Uani 1 1 d . . . . .
H45A H -0.1543 0.6058 0.3968 0.034 Uiso 1 1 calc R U . . .
C46 C -0.0938(4) 0.7391(3) 0.4661(3) 0.0331(10) Uani 1 1 d . . . . .
H46A H -0.1611 0.7369 0.4553 0.040 Uiso 1 1 calc R U . . .
C47 C 0.0006(4) 0.8209(3) 0.5167(3) 0.0288(9) Uani 1 1 d . . . . .
C48 C 0.0976(4) 0.8244(3) 0.5311(3) 0.0288(9) Uani 1 1 d . . . . .
H48A H 0.1617 0.8803 0.5646 0.035 Uiso 1 1 calc R U . . .
C49 C 0.1017(3) 0.7460(3) 0.4967(3) 0.0242(8) Uani 1 1 d . . . . .
H49A H 0.1692 0.7488 0.5071 0.029 Uiso 1 1 calc R U . . .
O2 O -0.0125(3) 0.8944(2) 0.5496(2) 0.0386(8) Uani 1 1 d . . . . .
C50 C 0.0834(5) 0.9788(3) 0.6088(4) 0.0486(14) Uani 1 1 d . . . . .
H50A H 0.1234 0.9950 0.5772 0.058 Uiso 1 1 calc R U . . .
H50B H 0.1313 0.9751 0.6633 0.058 Uiso 1 1 calc R U . . .
C51 C 0.0502(6) 1.0491(4) 0.6363(4) 0.0512(14) Uani 1 1 d . . . . .
H51A H 0.1152 1.1086 0.6712 0.061 Uiso 1 1 calc R U . . .
H51B H -0.0007 1.0494 0.5807 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0006(7) 1.0363(4) 0.6891(5) 0.0677(18) Uani 1 1 d . . . . .
H52A H 0.0547 1.0432 0.7479 0.081 Uiso 1 1 calc R U . . .
H52B H -0.0587 0.9740 0.6575 0.081 Uiso 1 1 calc R U . . .
C53 C -0.0471(6) 1.1019(4) 0.7090(5) 0.0655(17) Uani 1 1 d . . . . .
H53A H -0.0964 1.0996 0.6510 0.079 Uiso 1 1 calc R U . . .
H53B H -0.0900 1.0814 0.7372 0.079 Uiso 1 1 calc R U . . .
C54 C 0.0373(6) 1.1939(4) 0.7690(4) 0.0580(16) Uani 1 1 d . . . . .
H54A H 0.0772 1.2160 0.7392 0.070 Uiso 1 1 calc R U . . .
H54B H 0.0893 1.1958 0.8256 0.070 Uiso 1 1 calc R U . . .
C55 C -0.0106(6) 1.2561(4) 0.7926(4) 0.0547(15) Uani 1 1 d . . . . .
H55A H -0.0539 1.2318 0.8192 0.066 Uiso 1 1 calc R U . . .
H55B H 0.0496 1.3161 0.8391 0.066 Uiso 1 1 calc R U . . .
C56 C -0.0788(7) 1.2654(5) 0.7141(4) 0.077(2) Uani 1 1 d . . . . .
H56A H -0.0407 1.2795 0.6813 0.115 Uiso 1 1 calc R U . . .
H56B H -0.0950 1.3139 0.7345 0.115 Uiso 1 1 calc R U . . .
H56C H -0.1464 1.2092 0.6738 0.115 Uiso 1 1 calc R U . . .
O60 O 1.4738(3) 1.0076(2) 0.1163(3) 0.0537(11) Uani 1 1 d . . . . .
O61 O 1.3488(3) 0.8700(2) 0.0683(2) 0.0351(7) Uani 1 1 d . . . . .
C60 C 1.3858(4) 0.9396(3) 0.0585(3) 0.0303(10) Uani 1 1 d . . . . .
C61 C 1.3187(5) 0.9431(4) -0.0282(4) 0.0564(16) Uani 1 1 d . . . . .
H61A H 1.2591 0.8829 -0.0720 0.085 Uiso 1 1 calc R U . . .
H61B H 1.3640 0.9647 -0.0534 0.085 Uiso 1 1 calc R U . . .
H61C H 1.2892 0.9838 -0.0157 0.085 Uiso 1 1 calc R U . . .
O70 O 1.4994(4) 1.0605(3) 0.2927(4) 0.0747(16) Uani 1 1 d . . . . .
O71 O 1.3754(3) 0.9224(2) 0.2431(2) 0.0412(8) Uani 1 1 d . . . . .
C70 C 1.4152(4) 1.0042(3) 0.2837(3) 0.0352(11) Uani 1 1 d . . . . .
C71 C 1.3613(5) 1.0401(4) 0.3286(4) 0.0546(15) Uani 1 1 d . . . . .
H71A H 1.2851 0.9958 0.2989 0.082 Uiso 1 1 calc R U . . .
H71B H 1.3660 1.0957 0.3231 0.082 Uiso 1 1 calc R U . . .
H71C H 1.3978 1.0522 0.3929 0.082 Uiso 1 1 calc R U . . .
C80 C 1.6216(4) 0.9375(3) 0.3616(3) 0.0351(10) Uani 1 1 d . . . . .
O80 O 1.6570(3) 1.0026(3) 0.3466(3) 0.0577(12) Uani 1 1 d . . . . .
O81 O 1.5347(3) 0.8682(2) 0.3061(2) 0.0494(10) Uani 1 1 d . . . . .
C81 C 1.6884(5) 0.9392(4) 0.4524(4) 0.0570(16) Uani 1 1 d . . . . .
H81A H 1.7355 0.9132 0.4478 0.086 Uiso 1 1 calc R U . . .
H81B H 1.6401 0.9043 0.4693 0.086 Uiso 1 1 calc R U . . .
H81C H 1.7329 1.0013 0.4987 0.086 Uiso 1 1 calc R U . . .
O90 O 1.6427(3) 0.9587(2) 0.1761(3) 0.0417(8) Uani 1 1 d . . . . .
O91 O 1.5179(3) 0.8207(2) 0.1295(3) 0.0449(9) Uani 1 1 d . . . . .
C90 C 1.6004(4) 0.8754(3) 0.1355(3) 0.0309(10) Uani 1 1 d . . . . .
C91 C 1.6511(5) 0.8375(4) 0.0893(5) 0.0509(14) Uani 1 1 d . . . . .
H91A H 1.6403 0.7794 0.0906 0.076 Uiso 1 1 calc R U . . .
H91B H 1.7288 0.8787 0.1210 0.076 Uiso 1 1 calc R U . . .
H91C H 1.6175 0.8297 0.0262 0.076 Uiso 1 1 calc R U . . .
O100 O 0.6423(3) 0.5706(2) 0.2349(2) 0.0372(8) Uani 1 1 d . . . . .
O101 O 0.5067(3) 0.5850(2) 0.2461(2) 0.0362(7) Uani 1 1 d . . . . .
C100 C 0.5949(4) 0.6150(3) 0.2481(3) 0.0279(9) Uani 1 1 d . . . . .
C101 C 0.6481(5) 0.7120(3) 0.2667(4) 0.0458(13) Uani 1 1 d . . . . .
H10A H 0.6108 0.7197 0.2120 0.069 Uiso 1 1 calc R U . . .
H10B H 0.7241 0.7318 0.2838 0.069 Uiso 1 1 calc R U . . .
H10C H 0.6441 0.7479 0.3164 0.069 Uiso 1 1 calc R U . . .
O110 O 0.6663(2) 0.4617(2) 0.3291(2) 0.0298(7) Uani 1 1 d . . . . .
O111 O 0.5486(3) 0.4922(3) 0.3583(2) 0.0435(9) Uani 1 1 d . . . . .
C110 C 0.6325(3) 0.4842(3) 0.3814(3) 0.0275(9) Uani 1 1 d . . . . .
C111 C 0.7010(5) 0.5025(4) 0.4788(3) 0.0476(14) Uani 1 1 d . . . . .
H11B H 0.7105 0.4501 0.4811 0.071 Uiso 1 1 calc R U . . .
H11C H 0.6651 0.5150 0.5125 0.071 Uiso 1 1 calc R U . . .
H11D H 0.7719 0.5545 0.5060 0.071 Uiso 1 1 calc R U . . .
O120 O 0.4930(3) 0.3066(2) 0.1700(2) 0.0363(7) Uani 1 1 d . . . . .
O121 O 0.3759(3) 0.3271(2) 0.2075(3) 0.0393(8) Uani 1 1 d . . . . .
C120 C 0.4149(3) 0.2803(3) 0.1825(3) 0.0283(9) Uani 1 1 d . . . . .
C121 C 0.3644(4) 0.1833(3) 0.1679(4) 0.0436(12) Uani 1 1 d . . . . .
H12B H 0.3663 0.1460 0.1176 0.065 Uiso 1 1 calc R U . . .
H12C H 0.2892 0.1632 0.1533 0.065 Uiso 1 1 calc R U . . .
H12D H 0.4052 0.1780 0.2233 0.065 Uiso 1 1 calc R U . . .
O130 O 0.4759(3) 0.4157(3) 0.0710(2) 0.0421(9) Uani 1 1 d . . . . .
O131 O 0.3436(3) 0.4183(2) 0.0952(2) 0.0319(7) Uani 1 1 d . . . . .
C130 C 0.3856(4) 0.4118(3) 0.0462(3) 0.0275(9) Uani 1 1 d . . . . .
C131 C 0.3224(5) 0.4007(4) -0.0500(3) 0.0486(14) Uani 1 1 d . . . . .
H13A H 0.3716 0.4383 -0.0645 0.073 Uiso 1 1 calc R U . . .
H13B H 0.2664 0.4188 -0.0553 0.073 Uiso 1 1 calc R U . . .
H13C H 0.2883 0.3378 -0.0923 0.073 Uiso 1 1 calc R U . . .
O400 O 0.4099(11) 0.7895(10) 0.3832(10) 0.097(5) Uani 0.5 1 d . . P A 1
O300 O 0.4010(14) 0.8472(14) 0.4169(13) 0.152(9) Uani 0.5 1 d . . P B 2
O200 O 0.3541(7) 0.7862(9) 0.5130(8) 0.133(7) Uani 0.5 1 d . . P . .


_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 O60 2.015(4) . ?
Zn1 N6 2.031(3) 1_765 ?
Zn1 O90 2.037(3) . ?
Zn1 O80 2.048(4) . ?
Zn1 O70 2.050(4) . ?
Zn1 Zn2 2.9144(8) . ?
Zn2 O91 2.018(3) . ?
Zn2 N1 2.028(3) . ?
Zn2 O71 2.046(3) . ?
Zn2 O61 2.056(3) . ?
Zn2 O81 2.063(3) . ?
Zn3 O130 2.032(3) . ?
Zn3 N3 2.035(3) . ?
Zn3 O110 2.047(3) . ?
Zn3 O120 2.048(3) . ?
Zn3 O100 2.054(3) . ?
Zn3 Zn4 2.8995(7) . ?
Zn4 O101 2.031(3) . ?
Zn4 O111 2.038(3) . ?
Zn4 N4 2.042(3) . ?
Zn4 O121 2.051(3) . ?
Zn4 O131 2.061(3) . ?
N1 C5 1.343(5) . ?
N1 C1 1.346(5) . ?
N2 C6 1.333(5) . ?
N2 C10 1.339(5) . ?
N3 C11 1.330(5) . ?
N3 C15 1.342(5) . ?
N4 C33 1.333(6) . ?
N4 C29 1.340(5) . ?
N5 C38 1.341(5) . ?
N5 C34 1.348(5) . ?
N6 C43 1.329(6) . ?
N6 C39 1.347(6) . ?
N6 Zn1 2.031(3) 1_345 ?
C1 C2 1.383(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.386(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(5) . ?
C3 C6 1.494(5) . ?
C4 C5 1.378(6) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.398(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.394(5) . ?
C8 C16 1.481(6) . ?
C9 C10 1.387(6) . ?
C9 H9A 0.9500 . ?
C10 C13 1.489(5) . ?
C11 C12 1.386(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.388(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(6) . ?
C14 C15 1.374(6) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(6) . ?
C16 C21 1.404(6) . ?
C17 C18 1.404(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.386(8) . ?
C18 H18A 0.9500 . ?
C19 O1 1.383(6) . ?
C19 C20 1.384(8) . ?
C20 C21 1.361(7) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.364(8) . ?
C22 C23 1.546(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.478(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.493(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.492(10) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.453(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.521(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.374(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(6) . ?
C30 H30A 0.9500 . ?
C31 C32 1.398(6) . ?
C31 C34 1.492(5) . ?
C32 C33 1.378(6) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(6) . ?
C35 C36 1.394(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.400(5) . ?
C36 C44 1.485(5) . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9500 . ?
C38 C41 1.493(5) . ?
C39 C40 1.383(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.380(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.395(6) . ?
C42 C43 1.376(6) . ?
C42 H42A 0.9500 . ?
C43 H43A 0.9500 . ?
C44 C49 1.394(6) . ?
C44 C45 1.398(6) . ?
C45 C46 1.378(6) . ?
C45 H45A 0.9500 . ?
C46 C47 1.393(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.371(7) . ?
C47 O2 1.383(5) . ?
C48 C49 1.387(6) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
O2 C50 1.433(7) . ?
C50 C51 1.514(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.419(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.581(9) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.456(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.552(8) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.459(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O60 C60 1.246(6) . ?
O61 C60 1.245(5) . ?
C60 C61 1.505(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
O70 C70 1.251(6) . ?
O71 C70 1.232(6) . ?
C70 C71 1.510(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 O80 1.226(6) . ?
C80 O81 1.242(6) . ?
C80 C81 1.516(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O90 C90 1.251(6) . ?
O91 C90 1.246(6) . ?
C90 C91 1.499(7) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
O100 C100 1.254(5) . ?
O101 C100 1.250(5) . ?
C100 C101 1.501(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O110 C110 1.258(5) . ?
O111 C110 1.246(5) . ?
C110 C111 1.506(6) . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
O120 C120 1.247(5) . ?
O121 C120 1.245(6) . ?
C120 C121 1.518(6) . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
O130 C130 1.240(5) . ?
O131 C130 1.261(5) . ?
C130 C131 1.516(6) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 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
O60 Zn1 N6 98.01(14) . 1_765 ?
O60 Zn1 O90 89.96(18) . . ?
N6 Zn1 O90 98.50(14) 1_765 . ?
O60 Zn1 O80 157.30(14) . . ?
N6 Zn1 O80 104.69(14) 1_765 . ?
O90 Zn1 O80 87.17(18) . . ?
O60 Zn1 O70 88.8(2) . . ?
N6 Zn1 O70 99.91(15) 1_765 . ?
O90 Zn1 O70 161.53(14) . . ?
O80 Zn1 O70 86.9(2) . . ?
O60 Zn1 Zn2 79.04(10) . . ?
N6 Zn1 Zn2 176.57(10) 1_765 . ?
O90 Zn1 Zn2 79.84(9) . . ?
O80 Zn1 Zn2 78.29(10) . . ?
O70 Zn1 Zn2 81.85(11) . . ?
O91 Zn2 N1 101.66(14) . . ?
O91 Zn2 O71 158.37(14) . . ?
N1 Zn2 O71 99.97(14) . . ?
O91 Zn2 O61 89.67(16) . . ?
N1 Zn2 O61 101.16(13) . . ?
O71 Zn2 O61 86.58(15) . . ?
O91 Zn2 O81 90.67(17) . . ?
N1 Zn2 O81 96.67(13) . . ?
O71 Zn2 O81 86.40(17) . . ?
O61 Zn2 O81 161.72(13) . . ?
O91 Zn2 Zn1 80.32(10) . . ?
N1 Zn2 Zn1 177.10(10) . . ?
O71 Zn2 Zn1 78.06(9) . . ?
O61 Zn2 Zn1 80.90(9) . . ?
O81 Zn2 Zn1 81.14(10) . . ?
O130 Zn3 N3 97.51(13) . . ?
O130 Zn3 O110 162.90(13) . . ?
N3 Zn3 O110 99.54(13) . . ?
O130 Zn3 O120 90.00(15) . . ?
N3 Zn3 O120 101.60(13) . . ?
O110 Zn3 O120 87.81(13) . . ?
O130 Zn3 O100 88.52(15) . . ?
N3 Zn3 O100 99.61(13) . . ?
O110 Zn3 O100 87.42(13) . . ?
O120 Zn3 O100 158.75(13) . . ?
O130 Zn3 Zn4 79.32(9) . . ?
N3 Zn3 Zn4 176.32(10) . . ?
O110 Zn3 Zn4 83.59(9) . . ?
O120 Zn3 Zn4 80.38(9) . . ?
O100 Zn3 Zn4 78.52(9) . . ?
O101 Zn4 O111 89.46(16) . . ?
O101 Zn4 N4 99.12(13) . . ?
O111 Zn4 N4 99.47(13) . . ?
O101 Zn4 O121 162.23(13) . . ?
O111 Zn4 O121 88.85(16) . . ?
N4 Zn4 O121 98.61(14) . . ?
O101 Zn4 O131 88.16(14) . . ?
O111 Zn4 O131 158.11(13) . . ?
N4 Zn4 O131 102.40(13) . . ?
O121 Zn4 O131 86.85(14) . . ?
O101 Zn4 Zn3 81.99(9) . . ?
O111 Zn4 Zn3 76.96(9) . . ?
N4 Zn4 Zn3 176.29(9) . . ?
O121 Zn4 Zn3 80.39(9) . . ?
O131 Zn4 Zn3 81.16(9) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Zn2 119.5(3) . . ?
C1 N1 Zn2 122.6(3) . . ?
C6 N2 C10 118.5(3) . . ?
C11 N3 C15 118.0(3) . . ?
C11 N3 Zn3 120.8(3) . . ?
C15 N3 Zn3 121.2(3) . . ?
C33 N4 C29 117.9(3) . . ?
C33 N4 Zn4 123.3(3) . . ?
C29 N4 Zn4 118.9(3) . . ?
C38 N5 C34 118.1(3) . . ?
C43 N6 C39 117.3(3) . . ?
C43 N6 Zn1 120.9(3) . 1_345 ?
C39 N6 Zn1 121.8(3) . 1_345 ?
N1 C1 C2 122.7(4) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.4(4) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 117.6(4) . . ?
C2 C3 C6 123.2(3) . . ?
C4 C3 C6 119.2(3) . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 122.4(4) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
N2 C6 C7 122.5(3) . . ?
N2 C6 C3 115.0(3) . . ?
C7 C6 C3 122.5(3) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.1(4) . . ?
C9 C8 C16 120.3(4) . . ?
C7 C8 C16 122.6(4) . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
N2 C10 C9 122.5(4) . . ?
N2 C10 C13 115.5(3) . . ?
C9 C10 C13 122.0(3) . . ?
N3 C11 C12 123.0(4) . . ?
N3 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C14 C13 C12 117.5(4) . . ?
C14 C13 C10 120.1(3) . . ?
C12 C13 C10 122.3(4) . . ?
C15 C14 C13 119.9(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
N3 C15 C14 122.4(4) . . ?
N3 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C17 C16 C21 118.0(4) . . ?
C17 C16 C8 121.9(4) . . ?
C21 C16 C8 120.0(4) . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C18 C17 120.9(5) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
O1 C19 C20 112.2(5) . . ?
O1 C19 C18 128.6(6) . . ?
C20 C19 C18 119.2(5) . . ?
C21 C20 C19 120.0(5) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 122.2(5) . . ?
C20 C21 H21A 118.9 . . ?
C16 C21 H21A 118.9 . . ?
C22 O1 C19 116.7(6) . . ?
O1 C22 C23 107.2(5) . . ?
O1 C22 H22A 110.3 . . ?
C23 C22 H22A 110.3 . . ?
O1 C22 H22B 110.3 . . ?
C23 C22 H22B 110.3 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C22 114.5(5) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 117.9(6) . . ?
C23 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
C23 C24 H24B 107.8 . . ?
C25 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C26 C25 C24 116.0(6) . . ?
C26 C25 H25A 108.3 . . ?
C24 C25 H25A 108.3 . . ?
C26 C25 H25B 108.3 . . ?
C24 C25 H25B 108.3 . . ?
H25A C25 H25B 107.4 . . ?
C27 C26 C25 121.8(7) . . ?
C27 C26 H26A 106.9 . . ?
C25 C26 H26A 106.9 . . ?
C27 C26 H26B 106.9 . . ?
C25 C26 H26B 106.9 . . ?
H26A C26 H26B 106.7 . . ?
C26 C27 C28 117.5(8) . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27B 107.9 . . ?
C28 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 C30 122.7(4) . . ?
N4 C29 H29A 118.6 . . ?
C30 C29 H29A 118.6 . . ?
C29 C30 C31 119.9(4) . . ?
C29 C30 H30A 120.1 . . ?
C31 C30 H30A 120.1 . . ?
C30 C31 C32 117.2(4) . . ?
C30 C31 C34 119.5(3) . . ?
C32 C31 C34 123.3(4) . . ?
C33 C32 C31 119.3(4) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
N4 C33 C32 123.1(4) . . ?
N4 C33 H33A 118.5 . . ?
C32 C33 H33A 118.5 . . ?
N5 C34 C35 122.6(4) . . ?
N5 C34 C31 114.3(3) . . ?
C35 C34 C31 123.2(3) . . ?
C34 C35 C36 120.1(4) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C35 C36 C37 117.1(4) . . ?
C35 C36 C44 122.0(3) . . ?
C37 C36 C44 120.9(4) . . ?
C38 C37 C36 119.7(4) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
N5 C38 C37 122.5(3) . . ?
N5 C38 C41 115.3(3) . . ?
C37 C38 C41 122.1(4) . . ?
N6 C39 C40 123.0(4) . . ?
N6 C39 H39A 118.5 . . ?
C40 C39 H39A 118.5 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40A 120.4 . . ?
C39 C40 H40A 120.4 . . ?
C40 C41 C42 117.6(4) . . ?
C40 C41 C38 122.8(4) . . ?
C42 C41 C38 119.5(4) . . ?
C43 C42 C41 119.4(4) . . ?
C43 C42 H42A 120.3 . . ?
C41 C42 H42A 120.3 . . ?
N6 C43 C42 123.3(4) . . ?
N6 C43 H43A 118.4 . . ?
C42 C43 H43A 118.4 . . ?
C49 C44 C45 117.9(4) . . ?
C49 C44 C36 121.5(4) . . ?
C45 C44 C36 120.6(4) . . ?
C46 C45 C44 120.9(4) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C45 C46 C47 120.0(4) . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C48 C47 O2 124.6(4) . . ?
C48 C47 C46 120.1(4) . . ?
O2 C47 C46 115.3(4) . . ?
C47 C48 C49 119.8(4) . . ?
C47 C48 H48A 120.1 . . ?
C49 C48 H48A 120.1 . . ?
C48 C49 C44 121.3(4) . . ?
C48 C49 H49A 119.3 . . ?
C44 C49 H49A 119.3 . . ?
C47 O2 C50 117.4(4) . . ?
O2 C50 C51 108.4(5) . . ?
O2 C50 H50A 110.0 . . ?
C51 C50 H50A 110.0 . . ?
O2 C50 H50B 110.0 . . ?
C51 C50 H50B 110.0 . . ?
H50A C50 H50B 108.4 . . ?
C52 C51 C50 114.4(5) . . ?
C52 C51 H51A 108.7 . . ?
C50 C51 H51A 108.7 . . ?
C52 C51 H51B 108.7 . . ?
C50 C51 H51B 108.7 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 C53 115.4(5) . . ?
C51 C52 H52A 108.4 . . ?
C53 C52 H52A 108.4 . . ?
C51 C52 H52B 108.4 . . ?
C53 C52 H52B 108.4 . . ?
H52A C52 H52B 107.5 . . ?
C54 C53 C52 112.2(6) . . ?
C54 C53 H53A 109.2 . . ?
C52 C53 H53A 109.2 . . ?
C54 C53 H53B 109.2 . . ?
C52 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C53 C54 C55 111.5(6) . . ?
C53 C54 H54A 109.3 . . ?
C55 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
C55 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C56 C55 C54 113.0(5) . . ?
C56 C55 H55A 109.0 . . ?
C54 C55 H55A 109.0 . . ?
C56 C55 H55B 109.0 . . ?
C54 C55 H55B 109.0 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C60 O60 Zn1 130.0(3) . . ?
C60 O61 Zn2 125.4(3) . . ?
O61 C60 O60 124.7(4) . . ?
O61 C60 C61 117.9(4) . . ?
O60 C60 C61 117.4(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C70 O70 Zn1 124.7(3) . . ?
C70 O71 Zn2 130.4(3) . . ?
O71 C70 O70 124.8(4) . . ?
O71 C70 C71 118.2(4) . . ?
O70 C70 C71 116.9(5) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O80 C80 O81 124.3(5) . . ?
O80 C80 C81 118.8(5) . . ?
O81 C80 C81 116.9(4) . . ?
C80 O80 Zn1 130.5(3) . . ?
C80 O81 Zn2 125.6(3) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C90 O90 Zn1 127.1(3) . . ?
C90 O91 Zn2 127.6(3) . . ?
O91 C90 O90 125.1(4) . . ?
O91 C90 C91 116.8(4) . . ?
O90 C90 C91 118.1(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C100 O100 Zn3 127.9(3) . . ?
C100 O101 Zn4 124.7(3) . . ?
O101 C100 O100 125.5(4) . . ?
O101 C100 C101 117.3(4) . . ?
O100 C100 C101 117.3(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C110 O110 Zn3 122.3(3) . . ?
C110 O111 Zn4 131.5(3) . . ?
O111 C110 O110 124.9(4) . . ?
O111 C110 C111 119.2(4) . . ?
O110 C110 C111 115.9(4) . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C120 O120 Zn3 126.6(3) . . ?
C120 O121 Zn4 126.6(3) . . ?
O121 C120 O120 125.8(4) . . ?
O121 C120 C121 117.1(4) . . ?
O120 C120 C121 117.2(4) . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12B C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C130 O130 Zn3 129.0(3) . . ?
C130 O131 Zn4 124.1(3) . . ?
O130 C130 O131 125.1(4) . . ?
O130 C130 C131 117.2(4) . . ?
O131 C130 C131 117.7(4) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?

_refine_diff_density_max         1.760
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.129

_database_code_depnum_ccdc_archive 'CCDC 1002433'
#######################################################################
#
#                 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_jmk40

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H82 N6 O10 Zn2'
_chemical_formula_sum            'C70 H82 N6 O10 Zn2'
_chemical_formula_weight         1298.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7384(5)
_cell_length_b                   11.1810(6)
_cell_length_c                   13.7983(7)
_cell_angle_alpha                91.221(3)
_cell_angle_beta                 103.627(3)
_cell_angle_gamma                94.827(3)
_cell_volume                     1602.91(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7301
_cell_measurement_theta_min      3.30
_cell_measurement_theta_max      67.85

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.435
_shelx_estimated_absorpt_T_min   0.894
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30683
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.971
_diffrn_reflns_theta_max         68.441
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             5791
_reflns_number_gt                4752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0764P)²+0.7224P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5791
_refine_ls_number_parameters     518
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1151
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40064(3) 0.46873(3) 0.40989(2) 0.03698(13) Uani 1 1 d . . . . .
N1 N 0.26588(19) 0.42212(19) 0.28081(14) 0.0333(4) Uani 1 1 d . . . . .
N2 N -0.12590(17) 0.34779(17) 0.00032(13) 0.0249(4) Uani 1 1 d . . . . .
N3 N -0.6065(2) 0.3319(3) -0.06592(19) 0.0493(6) Uani 1 1 d . . . . .
C1 C 0.3053(2) 0.3933(3) 0.19990(19) 0.0399(6) Uani 1 1 d . . . . .
H1A H 0.3949 0.3901 0.2060 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2232(2) 0.3679(2) 0.10763(17) 0.0353(5) Uani 1 1 d . . . . .
H2A H 0.2560 0.3481 0.0517 0.042 Uiso 1 1 calc R U . . .
C3 C 0.0917(2) 0.3715(2) 0.09720(16) 0.0261(5) Uani 1 1 d . . . . .
C4 C 0.0502(2) 0.4009(2) 0.18198(17) 0.0317(5) Uani 1 1 d . . . . .
H4A H -0.0388 0.4043 0.1783 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1392(2) 0.4253(2) 0.27131(18) 0.0348(5) Uani 1 1 d . . . . .
H5A H 0.1095 0.4452 0.3287 0.042 Uiso 1 1 calc R U . . .
C6 C -0.00151(19) 0.34430(19) -0.00072(16) 0.0238(4) Uani 1 1 d . . . . .
C7 C 0.0384(2) 0.3174(2) -0.08685(16) 0.0264(5) Uani 1 1 d . . . . .
H7A H 0.1275 0.3181 -0.0848 0.032 Uiso 1 1 calc R U . . .
C8 C -0.0528(2) 0.2892(2) -0.17622(17) 0.0277(5) Uani 1 1 d . . . . .
C9 C -0.1818(2) 0.2929(2) -0.17448(16) 0.0271(5) Uani 1 1 d . . . . .
H9A H -0.2474 0.2745 -0.2336 0.033 Uiso 1 1 calc R U . . .
C10 C -0.21367(19) 0.3236(2) -0.08599(16) 0.0257(5) Uani 1 1 d . . . . .
C11 C -0.5084(3) 0.3346(5) 0.0134(3) 0.0852(15) Uani 1 1 d . . . . .
H11A H -0.5274 0.3375 0.0772 0.102 Uiso 1 1 calc R U . . .
C12 C -0.3808(3) 0.3336(4) 0.0106(2) 0.0672(11) Uani 1 1 d . . . . .
H12A H -0.3153 0.3366 0.0707 0.081 Uiso 1 1 calc R U . . .
C13 C -0.3500(2) 0.3282(2) -0.08047(17) 0.0292(5) Uani 1 1 d . . . . .
C14 C -0.4510(2) 0.3258(3) -0.16363(19) 0.0434(7) Uani 1 1 d . . . . .
H14A H -0.4352 0.3222 -0.2285 0.052 Uiso 1 1 calc R U . . .
C15 C -0.5755(2) 0.3286(3) -0.1522(2) 0.0459(7) Uani 1 1 d . . . . .
H15A H -0.6430 0.3281 -0.2109 0.055 Uiso 1 1 calc R U . . .
C16 C -0.0223(18) 0.2665(14) -0.2782(11) 0.022(3) Uani 0.491(4) 1 d . U P A 1
C17 C -0.1147(9) 0.2828(10) -0.3682(8) 0.033(2) Uani 0.491(4) 1 d . . P A 1
H17A H -0.1933 0.3150 -0.3662 0.039 Uiso 0.491(4) 1 calc R U P A 1
C18 C -0.0901(8) 0.2521(7) -0.4571(5) 0.0404(17) Uani 0.491(4) 1 d . . P A 1
H18A H -0.1502 0.2662 -0.5174 0.049 Uiso 0.491(4) 1 calc R U P A 1
C19 C 0.0215(11) 0.2006(7) -0.4612(6) 0.0351(16) Uani 0.491(4) 1 d . . P A 1
C20 C 0.1123(8) 0.1830(7) -0.3741(7) 0.0322(16) Uani 0.491(4) 1 d . . P A 1
H20A H 0.1905 0.1503 -0.3762 0.039 Uiso 0.491(4) 1 calc R U P A 1
C21 C 0.0854(10) 0.2149(10) -0.2828(7) 0.032(2) Uani 0.491(4) 1 d . . P A 1
H21A H 0.1447 0.1998 -0.2225 0.039 Uiso 0.491(4) 1 calc R U P A 1
O1 O 0.0291(4) 0.1712(4) -0.5555(3) 0.0488(12) Uani 0.491(4) 1 d . . P A 1
C22 C 0.1423(8) 0.1248(6) -0.5733(5) 0.0401(17) Uani 0.491(4) 1 d . . P A 1
H22A H 0.1621 0.0527 -0.5341 0.048 Uiso 0.491(4) 1 calc R U P A 1
H22B H 0.2169 0.1860 -0.5540 0.048 Uiso 0.491(4) 1 calc R U P A 1
C23 C 0.1132(9) 0.0928(10) -0.6844(7) 0.038(2) Uani 0.491(4) 1 d . . P A 1
H23A H 0.0484 0.0224 -0.6989 0.046 Uiso 0.491(4) 1 calc R U P A 1
H23B H 0.0736 0.1607 -0.7209 0.046 Uiso 0.491(4) 1 calc R U P A 1
C24 C 0.2243(6) 0.0648(5) -0.7252(4) 0.0422(14) Uani 0.491(4) 1 d . . P A 1
H24A H 0.2917 0.1330 -0.7075 0.051 Uiso 0.491(4) 1 calc R U P A 1
H24B H 0.2607 -0.0066 -0.6923 0.051 Uiso 0.491(4) 1 calc R U P A 1
C25 C 0.1940(3) 0.0416(3) -0.8334(2) 0.0459(7) Uani 0.491(4) 1 d . . P A 1
H25A H 0.1290 -0.0287 -0.8482 0.055 Uiso 0.491(4) 1 calc R U P A 1
H25B H 0.1504 0.1110 -0.8637 0.055 Uiso 0.491(4) 1 calc R U P A 1
C26 C 0.2903(6) 0.0195(5) -0.8881(4) 0.0427(13) Uani 0.491(4) 1 d . . P A 1
H26A H 0.3353 -0.0495 -0.8582 0.051 Uiso 0.491(4) 1 calc R U P A 1
H26B H 0.3546 0.0904 -0.8757 0.051 Uiso 0.491(4) 1 calc R U P A 1
C27 C 0.2508(3) -0.0053(3) -0.9970(2) 0.0456(6) Uani 0.491(4) 1 d . . P A 1
H27A H 0.2054 0.0634 -1.0271 0.055 Uiso 0.491(4) 1 calc R U P A 1
H27B H 0.1872 -0.0767 -1.0096 0.055 Uiso 0.491(4) 1 calc R U P A 1
C28 C 0.3519(6) -0.0268(6) -1.0519(4) 0.0492(15) Uani 0.491(4) 1 d . . P A 1
H28A H 0.4091 0.0484 -1.0469 0.059 Uiso 0.491(4) 1 calc R U P A 1
H28B H 0.4045 -0.0884 -1.0167 0.059 Uiso 0.491(4) 1 calc R U P A 1
C29 C 0.3093(3) -0.0658(3) -1.1585(2) 0.0521(7) Uani 0.491(4) 1 d . . P A 1
H29A H 0.2553 -0.0052 -1.1937 0.063 Uiso 0.491(4) 1 calc R U P A 1
H29B H 0.2539 -0.1421 -1.1637 0.063 Uiso 0.491(4) 1 calc R U P A 1
C30 C 0.4124(8) -0.0843(8) -1.2124(5) 0.067(2) Uani 0.491(4) 1 d . . P A 1
H30A H 0.4590 -0.0050 -1.2165 0.081 Uiso 0.491(4) 1 calc R U P A 1
H30D H 0.4745 -0.1343 -1.1711 0.081 Uiso 0.491(4) 1 calc R U P A 1
C31 C 0.3724(4) -0.1405(4) -1.3137(3) 0.0731(11) Uani 0.491(4) 1 d . . P A 1
H31A H 0.3356 -0.2231 -1.3104 0.110 Uiso 0.491(4) 1 calc R U P A 1
H31B H 0.4472 -0.1411 -1.3427 0.110 Uiso 0.491(4) 1 calc R U P A 1
H31C H 0.3076 -0.0946 -1.3553 0.110 Uiso 0.491(4) 1 calc R U P A 1
C16' C -0.007(2) 0.2436(14) -0.2604(13) 0.030(3) Uani 0.509(4) 1 d . U P A 2
C17' C -0.0768(9) 0.2540(9) -0.3569(8) 0.0325(19) Uani 0.509(4) 1 d . . P A 2
H17B H -0.1563 0.2890 -0.3674 0.039 Uiso 0.509(4) 1 calc R U P A 2
C18' C -0.0349(10) 0.2147(7) -0.4414(6) 0.0359(17) Uani 0.509(4) 1 d . . P A 2
H18B H -0.0866 0.2193 -0.5070 0.043 Uiso 0.509(4) 1 calc R U P A 2
C19' C 0.0837(10) 0.1695(7) -0.4248(8) 0.0370(16) Uani 0.509(4) 1 d . . P A 2
C20' C 0.1587(7) 0.1624(6) -0.3296(6) 0.0402(15) Uani 0.509(4) 1 d . . P A 2
H20B H 0.2401 0.1312 -0.3196 0.048 Uiso 0.509(4) 1 calc R U P A 2
C21' C 0.1156(9) 0.2002(9) -0.2498(7) 0.0318(18) Uani 0.509(4) 1 d . . P A 2
H21B H 0.1697 0.1974 -0.1847 0.038 Uiso 0.509(4) 1 calc R U P A 2
O1' O 0.1376(4) 0.1251(4) -0.4980(3) 0.0514(11) Uani 0.509(4) 1 d . . P A 2
C22' C 0.0729(9) 0.1315(6) -0.6004(5) 0.0459(16) Uani 0.509(4) 1 d . . P A 2
H22C H 0.0545 0.2150 -0.6164 0.055 Uiso 0.509(4) 1 calc R U P A 2
H22D H -0.0092 0.0795 -0.6158 0.055 Uiso 0.509(4) 1 calc R U P A 2
C23' C 0.1638(10) 0.0882(10) -0.6585(8) 0.052(3) Uani 0.509(4) 1 d . . P A 2
H23C H 0.1910 0.0098 -0.6334 0.062 Uiso 0.509(4) 1 calc R U P A 2
H23D H 0.2416 0.1458 -0.6461 0.062 Uiso 0.509(4) 1 calc R U P A 2
C24' C 0.1060(6) 0.0737(5) -0.7716(4) 0.0437(14) Uani 0.509(4) 1 d . . P A 2
H24C H 0.0326 0.0110 -0.7836 0.052 Uiso 0.509(4) 1 calc R U P A 2
H24D H 0.0712 0.1501 -0.7948 0.052 Uiso 0.509(4) 1 calc R U P A 2
C25' C 0.1940(3) 0.0416(3) -0.8334(2) 0.0459(7) Uani 0.509(4) 1 d . . P A 2
H25C H 0.2635 0.1079 -0.8230 0.055 Uiso 0.509(4) 1 calc R U P A 2
H25D H 0.2343 -0.0299 -0.8041 0.055 Uiso 0.509(4) 1 calc R U P A 2
C26' C 0.1535(5) 0.0163(5) -0.9389(4) 0.0405(12) Uani 0.509(4) 1 d . . P A 2
H26C H 0.1067 0.0843 -0.9686 0.049 Uiso 0.509(4) 1 calc R U P A 2
H26D H 0.0904 -0.0554 -0.9500 0.049 Uiso 0.509(4) 1 calc R U P A 2
C27' C 0.2508(3) -0.0053(3) -0.9970(2) 0.0456(6) Uani 0.509(4) 1 d . . P A 2
H27C H 0.3049 0.0712 -0.9956 0.055 Uiso 0.509(4) 1 calc R U P A 2
H27D H 0.3073 -0.0635 -0.9606 0.055 Uiso 0.509(4) 1 calc R U P A 2
C28' C 0.2081(5) -0.0494(5) -1.1013(4) 0.0414(12) Uani 0.509(4) 1 d . . P A 2
H28C H 0.1492 0.0070 -1.1376 0.050 Uiso 0.509(4) 1 calc R U P A 2
H28D H 0.1571 -0.1277 -1.1029 0.050 Uiso 0.509(4) 1 calc R U P A 2
C29' C 0.3093(3) -0.0658(3) -1.1585(2) 0.0521(7) Uani 0.509(4) 1 d . . P A 2
H29C H 0.3515 0.0146 -1.1658 0.063 Uiso 0.509(4) 1 calc R U P A 2
H29D H 0.3756 -0.1120 -1.1172 0.063 Uiso 0.509(4) 1 calc R U P A 2
C30' C 0.2681(6) -0.1258(6) -1.2576(4) 0.0541(16) Uani 0.509(4) 1 d . . P A 2
H30B H 0.2017 -0.0799 -1.2991 0.065 Uiso 0.509(4) 1 calc R U P A 2
H30C H 0.2266 -0.2065 -1.2505 0.065 Uiso 0.509(4) 1 calc R U P A 2
C31' C 0.3724(4) -0.1405(4) -1.3137(3) 0.0731(11) Uani 0.509(4) 1 d . . P A 2
H31D H 0.4100 -0.0611 -1.3263 0.110 Uiso 0.509(4) 1 calc R U P A 2
H31E H 0.3347 -0.1847 -1.3773 0.110 Uiso 0.509(4) 1 calc R U P A 2
H31F H 0.4395 -0.1851 -1.2735 0.110 Uiso 0.509(4) 1 calc R U P A 2
O40 O 0.43523(18) 0.30474(18) 0.46453(14) 0.0471(5) Uani 1 1 d . . . . .
O41 O 0.58677(19) 0.34888(19) 0.60304(14) 0.0492(5) Uani 1 1 d . . . . .
C40 C 0.5094(2) 0.2770(3) 0.54270(18) 0.0367(6) Uani 1 1 d . . . . .
C41 C 0.5076(3) 0.1464(3) 0.5670(2) 0.0576(8) Uani 1 1 d . . . . .
H41A H 0.4303 0.1021 0.5252 0.086 Uiso 1 1 calc R U . . .
H41B H 0.5071 0.1384 0.6375 0.086 Uiso 1 1 calc R U . . .
H41C H 0.5843 0.1137 0.5541 0.086 Uiso 1 1 calc R U . . .
O50 O 0.28322(17) 0.4887(2) 0.50283(14) 0.0493(5) Uani 1 1 d . . . . .
O51 O 0.43395(17) 0.5298(2) 0.64253(14) 0.0521(5) Uani 1 1 d . . . . .
C50 C 0.3200(2) 0.5125(3) 0.59511(19) 0.0385(6) Uani 1 1 d . . . . .
C51 C 0.2156(3) 0.5199(3) 0.6525(2) 0.0507(7) Uani 1 1 d . . . . .
H51A H 0.1639 0.4424 0.6460 0.076 Uiso 1 1 calc R U . . .
H51B H 0.1603 0.5825 0.6253 0.076 Uiso 1 1 calc R U . . .
H51C H 0.2557 0.5396 0.7231 0.076 Uiso 1 1 calc R U . . .


_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 O50 2.0203(19) . ?
Zn1 O40 2.027(2) . ?
Zn1 N1 2.0389(19) . ?
Zn1 O41 2.047(2) 2_666 ?
Zn1 O51 2.0687(19) 2_666 ?
Zn1 Zn1 2.8984(6) 2_666 ?
N1 C1 1.326(3) . ?
N1 C5 1.339(3) . ?
N2 C10 1.340(3) . ?
N2 C6 1.343(3) . ?
N3 C15 1.310(4) . ?
N3 C11 1.326(4) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(3) . ?
C3 C6 1.488(3) . ?
C4 C5 1.376(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.390(3) . ?
C7 C8 1.393(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.395(3) . ?
C8 C16' 1.46(2) . ?
C8 C16 1.538(17) . ?
C9 C10 1.387(3) . ?
C9 H9A 0.9500 . ?
C10 C13 1.489(3) . ?
C11 C12 1.381(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(3) . ?
C14 C15 1.386(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.35(2) . ?
C16 C17 1.421(15) . ?
C17 C18 1.358(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.385(11) . ?
C18 H18A 0.9500 . ?
C19 O1 1.358(9) . ?
C19 C20 1.387(11) . ?
C20 C21 1.403(14) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.431(8) . ?
C22 C23 1.520(12) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.486(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.464(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.451(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.475(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.495(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.477(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.497(7) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.472(8) . ?
C30 H30A 0.9900 . ?
C30 H30D 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C16' C17' 1.378(17) . ?
C16' C21' 1.42(2) . ?
C17' C18' 1.418(14) . ?
C17' H17B 0.9500 . ?
C18' C19' 1.380(12) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.377(11) . ?
C19' O1' 1.380(9) . ?
C20' C21' 1.363(14) . ?
C20' H20B 0.9500 . ?
C21' H21B 0.9500 . ?
O1' C22' 1.426(8) . ?
C22' C23' 1.504(14) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' C24' 1.538(11) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C26' H26C 0.9900 . ?
C26' H26D 0.9900 . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C30' H30B 0.9900 . ?
C30' H30C 0.9900 . ?
O40 C40 1.243(3) . ?
O41 C40 1.250(3) . ?
O41 Zn1 2.047(2) 2_666 ?
C40 C41 1.504(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O50 C50 1.257(3) . ?
O51 C50 1.241(3) . ?
O51 Zn1 2.0687(19) 2_666 ?
C50 C51 1.523(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
O50 Zn1 O40 89.36(9) . . ?
O50 Zn1 N1 99.41(8) . . ?
O40 Zn1 N1 100.88(8) . . ?
O50 Zn1 O41 88.32(9) . 2_666 ?
O40 Zn1 O41 160.63(7) . 2_666 ?
N1 Zn1 O41 98.48(8) . 2_666 ?
O50 Zn1 O51 160.67(8) . 2_666 ?
O40 Zn1 O51 88.96(9) . 2_666 ?
N1 Zn1 O51 99.82(8) . 2_666 ?
O41 Zn1 O51 86.92(9) 2_666 2_666 ?
O50 Zn1 Zn1 82.63(5) . 2_666 ?
O40 Zn1 Zn1 78.40(5) . 2_666 ?
N1 Zn1 Zn1 177.86(7) . 2_666 ?
O41 Zn1 Zn1 82.23(5) 2_666 2_666 ?
O51 Zn1 Zn1 78.17(5) 2_666 2_666 ?
C1 N1 C5 117.6(2) . . ?
C1 N1 Zn1 118.63(16) . . ?
C5 N1 Zn1 123.63(17) . . ?
C10 N2 C6 117.60(19) . . ?
C15 N3 C11 115.2(2) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.2(2) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C2 117.4(2) . . ?
C4 C3 C6 121.10(19) . . ?
C2 C3 C6 121.5(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.8(2) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 122.77(19) . . ?
N2 C6 C3 115.31(19) . . ?
C7 C6 C3 121.91(19) . . ?
C6 C7 C8 119.8(2) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C9 117.1(2) . . ?
C7 C8 C16' 117.4(8) . . ?
C9 C8 C16' 125.0(8) . . ?
C7 C8 C16 125.2(7) . . ?
C9 C8 C16 117.4(7) . . ?
C10 C9 C8 119.68(19) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N2 C10 C9 123.06(19) . . ?
N2 C10 C13 115.3(2) . . ?
C9 C10 C13 121.57(19) . . ?
N3 C11 C12 125.2(3) . . ?
N3 C11 H11A 117.4 . . ?
C12 C11 H11A 117.4 . . ?
C13 C12 C11 118.9(3) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C14 116.6(2) . . ?
C12 C13 C10 120.2(2) . . ?
C14 C13 C10 123.2(2) . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
N3 C15 C14 124.3(2) . . ?
N3 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C21 C16 C17 119.0(13) . . ?
C21 C16 C8 119.6(10) . . ?
C17 C16 C8 120.7(14) . . ?
C18 C17 C16 119.5(11) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
O1 C19 C18 113.4(8) . . ?
O1 C19 C20 126.2(9) . . ?
C18 C19 C20 120.4(6) . . ?
C19 C20 C21 118.1(7) . . ?
C19 C20 H20A 121.0 . . ?
C21 C20 H20A 121.0 . . ?
C16 C21 C20 122.0(9) . . ?
C16 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C19 O1 C22 120.5(7) . . ?
O1 C22 C23 106.2(7) . . ?
O1 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 116.4(7) . . ?
C24 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.3 . . ?
C25 C24 C23 114.8(5) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C24 123.3(4) . . ?
C26 C25 H25A 106.5 . . ?
C24 C25 H25A 106.5 . . ?
C26 C25 H25B 106.5 . . ?
C24 C25 H25B 106.5 . . ?
H25A C25 H25B 106.5 . . ?
C25 C26 C27 119.6(4) . . ?
C25 C26 H26A 107.4 . . ?
C27 C26 H26A 107.4 . . ?
C25 C26 H26B 107.4 . . ?
C27 C26 H26B 107.4 . . ?
H26A C26 H26B 106.9 . . ?
C26 C27 C28 118.7(4) . . ?
C26 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
C26 C27 H27B 107.6 . . ?
C28 C27 H27B 107.6 . . ?
H27A C27 H27B 107.1 . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 H28A 107.8 . . ?
C27 C28 H28A 107.8 . . ?
C29 C28 H28B 107.8 . . ?
C27 C28 H28B 107.8 . . ?
H28A C28 H28B 107.2 . . ?
C28 C29 C30 116.9(4) . . ?
C28 C29 H29A 108.1 . . ?
C30 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
C30 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C31 C30 C29 117.5(6) . . ?
C31 C30 H30A 107.9 . . ?
C29 C30 H30A 107.9 . . ?
C31 C30 H30D 107.9 . . ?
C29 C30 H30D 107.9 . . ?
H30A C30 H30D 107.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17' C16' C21' 116.0(16) . . ?
C17' C16' C8 120.5(15) . . ?
C21' C16' C8 123.1(12) . . ?
C16' C17' C18' 122.7(12) . . ?
C16' C17' H17B 118.6 . . ?
C18' C17' H17B 118.6 . . ?
C19' C18' C17' 117.7(7) . . ?
C19' C18' H18B 121.1 . . ?
C17' C18' H18B 121.1 . . ?
C20' C19' C18' 121.2(7) . . ?
C20' C19' O1' 113.6(8) . . ?
C18' C19' O1' 125.2(10) . . ?
C21' C20' C19' 119.8(7) . . ?
C21' C20' H20B 120.1 . . ?
C19' C20' H20B 120.1 . . ?
C20' C21' C16' 122.3(10) . . ?
C20' C21' H21B 118.8 . . ?
C16' C21' H21B 118.8 . . ?
C19' O1' C22' 119.6(7) . . ?
O1' C22' C23' 105.3(8) . . ?
O1' C22' H22C 110.7 . . ?
C23' C22' H22C 110.7 . . ?
O1' C22' H22D 110.7 . . ?
C23' C22' H22D 110.7 . . ?
H22C C22' H22D 108.8 . . ?
C22' C23' C24' 113.8(8) . . ?
C22' C23' H23C 108.8 . . ?
C24' C23' H23C 108.8 . . ?
C22' C23' H23D 108.8 . . ?
C24' C23' H23D 108.8 . . ?
H23C C23' H23D 107.7 . . ?
C23' C24' H24C 108.2 . . ?
C23' C24' H24D 108.2 . . ?
H24C C24' H24D 107.4 . . ?
H26C C26' H26D 106.9 . . ?
H28C C28' H28D 107.1 . . ?
H30B C30' H30C 107.3 . . ?
C40 O40 Zn1 130.05(18) . . ?
C40 O41 Zn1 123.88(18) . 2_666 ?
O40 C40 O41 125.3(3) . . ?
O40 C40 C41 117.9(2) . . ?
O41 C40 C41 116.8(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 O50 Zn1 125.13(17) . . ?
C50 O51 Zn1 128.85(18) . 2_666 ?
O51 C50 O50 125.1(2) . . ?
O51 C50 C51 118.0(2) . . ?
O50 C50 C51 116.9(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         1.262
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 1002434'
#######################################################################
#
#                 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_jmk51

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H74 N6 O10 Zn2'
_chemical_formula_sum            'C66 H74 N6 O10 Zn2'
_chemical_formula_weight         1242.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.2398(7)
_cell_length_b                   14.7602(7)
_cell_length_c                   15.7924(8)
_cell_angle_alpha                89.058(2)
_cell_angle_beta                 66.110(2)
_cell_angle_gamma                87.738(2)
_cell_volume                     3032.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      67.99

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             1304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.493
_shelx_estimated_absorpt_T_min   0.865
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42825
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.060
_diffrn_reflns_theta_max         68.363
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             10870
_reflns_number_gt                9374
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0724P)²+1.5283P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10870
_refine_ls_number_parameters     763
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.006
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.58633(2) 0.30501(2) 0.18849(2) 0.02125(9) Uani 1 1 d . . . . .
Zn2 Zn 0.38416(2) 0.24851(2) 0.31501(2) 0.02166(9) Uani 1 1 d . . . . .
N1A N 0.72987(13) 0.33805(12) 0.09718(12) 0.0194(4) Uani 1 1 d . . . . .
N2A N 1.04184(13) 0.47980(12) -0.13996(12) 0.0181(3) Uani 1 1 d . . . . .
N3A N 1.13534(17) 0.71658(14) -0.38933(15) 0.0334(5) Uani 1 1 d . . . . .
C1A C 0.81205(17) 0.29886(14) 0.10592(15) 0.0221(4) Uani 1 1 d . . . . .
H1AA H 0.8011 0.2546 0.1530 0.027 Uiso 1 1 calc R U . . .
C2A C 0.91161(16) 0.31977(14) 0.04978(15) 0.0208(4) Uani 1 1 d . . . . .
H2AA H 0.9676 0.2901 0.0583 0.025 Uiso 1 1 calc R U . . .
C3A C 0.92969(15) 0.38495(13) -0.01988(14) 0.0169(4) Uani 1 1 d . . . . .
C4A C 0.84401(16) 0.42468(15) -0.02924(15) 0.0213(4) Uani 1 1 d . . . . .
H4AA H 0.8526 0.4687 -0.0761 0.026 Uiso 1 1 calc R U . . .
C5A C 0.74640(16) 0.39991(15) 0.02978(15) 0.0225(4) Uani 1 1 d . . . . .
H5AA H 0.6889 0.4277 0.0224 0.027 Uiso 1 1 calc R U . . .
C6A C 1.03575(15) 0.41158(13) -0.08094(13) 0.0165(4) Uani 1 1 d . . . . .
C7A C 1.12207(16) 0.36805(14) -0.07633(14) 0.0188(4) Uani 1 1 d . . . . .
H7AA H 1.1143 0.3200 -0.0335 0.023 Uiso 1 1 calc R U . . .
C8A C 1.22000(16) 0.39518(14) -0.13488(14) 0.0184(4) Uani 1 1 d . . . . .
C9A C 1.22568(15) 0.46741(14) -0.19534(14) 0.0189(4) Uani 1 1 d . . . . .
H9AA H 1.2906 0.4891 -0.2357 0.023 Uiso 1 1 calc R U . . .
C10A C 1.13587(16) 0.50700(13) -0.19587(14) 0.0180(4) Uani 1 1 d . . . . .
C11A C 1.0505(2) 0.69199(17) -0.31806(17) 0.0322(5) Uani 1 1 d . . . . .
H11A H 0.9874 0.7220 -0.3108 0.039 Uiso 1 1 calc R U . . .
C12A C 1.04757(18) 0.62606(16) -0.25400(16) 0.0282(5) Uani 1 1 d . . . . .
H12A H 0.9841 0.6114 -0.2052 0.034 Uiso 1 1 calc R U . . .
C13A C 1.13783(17) 0.58161(14) -0.26148(14) 0.0208(4) Uani 1 1 d . . . . .
C14A C 1.22855(18) 0.60976(16) -0.33206(16) 0.0272(5) Uani 1 1 d . . . . .
H14A H 1.2932 0.5842 -0.3380 0.033 Uiso 1 1 calc R U . . .
C15A C 1.22272(19) 0.67578(18) -0.39355(17) 0.0327(5) Uani 1 1 d . . . . .
H15A H 1.2851 0.6932 -0.4420 0.039 Uiso 1 1 calc R U . . .
C16A C 1.31311(16) 0.34838(15) -0.13317(14) 0.0206(4) Uani 1 1 d . . . . .
C17A C 1.40641(16) 0.39137(15) -0.15997(15) 0.0230(4) Uani 1 1 d . . . . .
H17A H 1.4108 0.4524 -0.1809 0.028 Uiso 1 1 calc R U . . .
C18A C 1.49300(17) 0.34732(16) -0.15692(16) 0.0256(5) Uani 1 1 d . . . . .
H18A H 1.5556 0.3780 -0.1754 0.031 Uiso 1 1 calc R U . . .
C19A C 1.48737(17) 0.25765(16) -0.12651(16) 0.0250(5) Uani 1 1 d . . . . .
C20A C 1.39528(18) 0.21285(16) -0.10104(17) 0.0275(5) Uani 1 1 d . . . . .
H20A H 1.3915 0.1513 -0.0817 0.033 Uiso 1 1 calc R U . . .
C21A C 1.31002(17) 0.25780(15) -0.10398(16) 0.0257(5) Uani 1 1 d . . . . .
H21A H 1.2477 0.2268 -0.0858 0.031 Uiso 1 1 calc R U . . .
O1A O 1.56575(12) 0.20769(11) -0.11836(12) 0.0307(4) Uani 1 1 d . . . . .
C22A C 1.66437(18) 0.24643(17) -0.14695(18) 0.0299(5) Uani 1 1 d . . . . .
H22A H 1.6577 0.3067 -0.1181 0.036 Uiso 1 1 calc R U . . .
H22B H 1.6960 0.2538 -0.2151 0.036 Uiso 1 1 calc R U . . .
C23A C 1.72966(17) 0.18252(17) -0.11634(16) 0.0282(5) Uani 1 1 d . . . . .
H23A H 1.7205 0.1198 -0.1320 0.034 Uiso 1 1 calc R U . . .
H23B H 1.7052 0.1862 -0.0482 0.034 Uiso 1 1 calc R U . . .
C24A C 1.84397(17) 0.20209(16) -0.16027(16) 0.0271(5) Uani 1 1 d . . . . .
H24A H 1.8717 0.1894 -0.2275 0.032 Uiso 1 1 calc R U . . .
H24B H 1.8533 0.2670 -0.1521 0.032 Uiso 1 1 calc R U . . .
C25A C 1.90286(17) 0.14374(16) -0.11608(16) 0.0275(5) Uani 1 1 d . . . . .
H25A H 1.8818 0.1640 -0.0513 0.033 Uiso 1 1 calc R U . . .
H25B H 1.8822 0.0802 -0.1142 0.033 Uiso 1 1 calc R U . . .
C26A C 2.01878(18) 0.14559(17) -0.16424(17) 0.0295(5) Uani 1 1 d . . . . .
H26A H 2.0404 0.2091 -0.1689 0.035 Uiso 1 1 calc R U . . .
H26B H 2.0413 0.1216 -0.2279 0.035 Uiso 1 1 calc R U . . .
C27A C 2.07116(19) 0.08904(17) -0.11215(18) 0.0315(5) Uani 1 1 d . . . . .
H27A H 2.0678 0.1244 -0.0582 0.038 Uiso 1 1 calc R U . . .
H27B H 2.0319 0.0336 -0.0881 0.038 Uiso 1 1 calc R U . . .
C28A C 2.18253(19) 0.06114(19) -0.16950(19) 0.0370(6) Uani 1 1 d . . . . .
H28A H 2.2229 0.1162 -0.1926 0.044 Uiso 1 1 calc R U . . .
H28B H 2.1868 0.0259 -0.2238 0.044 Uiso 1 1 calc R U . . .
C29A C 2.2292(2) 0.0042(2) -0.1138(2) 0.0498(8) Uani 1 1 d . . . . .
H29A H 2.2274 0.0397 -0.0612 0.075 Uiso 1 1 calc R U . . .
H29B H 2.3006 -0.0132 -0.1535 0.075 Uiso 1 1 calc R U . . .
H29C H 2.1896 -0.0505 -0.0909 0.075 Uiso 1 1 calc R U . . .
N1B N 0.24513(14) 0.20310(12) 0.40563(12) 0.0215(4) Uani 1 1 d . . . . .
N2B N -0.03554(13) 0.02618(12) 0.63951(12) 0.0182(3) Uani 1 1 d . . . . .
N3B N -0.09177(16) -0.20482(13) 0.89217(14) 0.0291(4) Uani 1 1 d . . . . .
C1B C 0.24109(16) 0.13267(15) 0.46226(16) 0.0238(4) Uani 1 1 d . . . . .
H1BA H 0.3034 0.1080 0.4630 0.029 Uiso 1 1 calc R U . . .
C2B C 0.14933(17) 0.09508(14) 0.51930(15) 0.0226(4) Uani 1 1 d . . . . .
H2BA H 0.1493 0.0452 0.5581 0.027 Uiso 1 1 calc R U . . .
C3B C 0.05686(16) 0.13049(14) 0.51984(14) 0.0186(4) Uani 1 1 d . . . . .
C4B C 0.06231(17) 0.20437(15) 0.46157(15) 0.0238(4) Uani 1 1 d . . . . .
H4BA H 0.0013 0.2313 0.4602 0.029 Uiso 1 1 calc R U . . .
C5B C 0.15673(17) 0.23785(15) 0.40621(15) 0.0245(5) Uani 1 1 d . . . . .
H5BA H 0.1591 0.2878 0.3668 0.029 Uiso 1 1 calc R U . . .
C6B C -0.04217(16) 0.09093(13) 0.58116(14) 0.0181(4) Uani 1 1 d . . . . .
C7B C -0.13508(16) 0.12005(14) 0.57816(14) 0.0196(4) Uani 1 1 d . . . . .
H7BA H -0.1364 0.1652 0.5350 0.024 Uiso 1 1 calc R U . . .
C8B C -0.22606(16) 0.08233(14) 0.63900(14) 0.0202(4) Uani 1 1 d . . . . .
C9B C -0.21856(16) 0.01501(14) 0.69954(14) 0.0201(4) Uani 1 1 d . . . . .
H9BA H -0.2786 -0.0126 0.7421 0.024 Uiso 1 1 calc R U . . .
C10B C -0.12264(16) -0.01126(13) 0.69702(14) 0.0182(4) Uani 1 1 d . . . . .
C11B C -0.01879(19) -0.14584(16) 0.84668(17) 0.0298(5) Uani 1 1 d . . . . .
H11B H 0.0407 -0.1463 0.8599 0.036 Uiso 1 1 calc R U . . .
C12B C -0.02469(17) -0.08443(15) 0.78178(16) 0.0256(5) Uani 1 1 d . . . . .
H12B H 0.0302 -0.0453 0.7506 0.031 Uiso 1 1 calc R U . . .
C13B C -0.11192(16) -0.08058(14) 0.76256(14) 0.0200(4) Uani 1 1 d . . . . .
C14B C -0.18822(16) -0.14223(15) 0.80894(15) 0.0228(4) Uani 1 1 d . . . . .
H14B H -0.2490 -0.1429 0.7979 0.027 Uiso 1 1 calc R U . . .
C15B C -0.17363(18) -0.20233(16) 0.87138(16) 0.0277(5) Uani 1 1 d . . . . .
H15B H -0.2255 -0.2446 0.9013 0.033 Uiso 1 1 calc R U . . .
C16B C -0.32811(16) 0.11163(15) 0.64146(14) 0.0217(4) Uani 1 1 d . . . . .
C17B C -0.34579(17) 0.19767(15) 0.61163(15) 0.0231(4) Uani 1 1 d . . . . .
H17B H -0.2908 0.2381 0.5880 0.028 Uiso 1 1 calc R U . . .
C18B C -0.44177(17) 0.22562(15) 0.61569(16) 0.0247(5) Uani 1 1 d . . . . .
H18B H -0.4520 0.2844 0.5949 0.030 Uiso 1 1 calc R U . . .
C19B C -0.52291(17) 0.16702(15) 0.65044(16) 0.0247(4) Uani 1 1 d . . . . .
C20B C -0.50648(17) 0.08095(16) 0.68015(17) 0.0281(5) Uani 1 1 d . . . . .
H20B H -0.5617 0.0407 0.7040 0.034 Uiso 1 1 calc R U . . .
C21B C -0.41128(17) 0.05366(15) 0.67529(16) 0.0266(5) Uani 1 1 d . . . . .
H21B H -0.4014 -0.0057 0.6952 0.032 Uiso 1 1 calc R U . . .
O1B O -0.62015(12) 0.18606(11) 0.65849(12) 0.0304(4) Uani 1 1 d . . . . .
C22B C -0.64263(17) 0.27033(15) 0.62274(16) 0.0262(5) Uani 1 1 d . . . . .
H22C H -0.6052 0.2723 0.5545 0.031 Uiso 1 1 calc R U . . .
H22D H -0.6219 0.3219 0.6497 0.031 Uiso 1 1 calc R U . . .
C23B C -0.75705(18) 0.27518(16) 0.64947(16) 0.0270(5) Uani 1 1 d . . . . .
H23C H -0.7928 0.2803 0.7177 0.032 Uiso 1 1 calc R U . . .
H23D H -0.7777 0.2182 0.6307 0.032 Uiso 1 1 calc R U . . .
C24B C -0.79093(18) 0.35470(16) 0.60518(16) 0.0279(5) Uani 1 1 d . . . . .
H24C H -0.7604 0.3466 0.5371 0.033 Uiso 1 1 calc R U . . .
H24D H -0.7646 0.4111 0.6191 0.033 Uiso 1 1 calc R U . . .
C25B C -0.90727(18) 0.36461(17) 0.63910(17) 0.0294(5) Uani 1 1 d . . . . .
H25C H -0.9379 0.3738 0.7070 0.035 Uiso 1 1 calc R U . . .
H25D H -0.9339 0.3080 0.6260 0.035 Uiso 1 1 calc R U . . .
C26B C -0.9401(2) 0.44423(18) 0.59275(18) 0.0341(5) Uani 1 1 d . . . . .
H26C H -0.9210 0.4290 0.5269 0.041 Uiso 1 1 calc R U . . .
H26D H -0.9015 0.4979 0.5946 0.041 Uiso 1 1 calc R U . . .
C27B C -1.0553(2) 0.46908(18) 0.6375(2) 0.0373(6) Uani 1 1 d . . . . .
H27C H -1.0764 0.4758 0.7051 0.045 Uiso 1 1 calc R U . . .
H27D H -1.0673 0.5286 0.6130 0.045 Uiso 1 1 calc R U . . .
C28B C -1.1225(2) 0.40039(19) 0.6211(2) 0.0411(6) Uani 1 1 d . . . . .
H28C H -1.1148 0.3417 0.6494 0.049 Uiso 1 1 calc R U . . .
H28D H -1.0996 0.3908 0.5537 0.049 Uiso 1 1 calc R U . . .
C29B C -1.2360(2) 0.4324(2) 0.6627(3) 0.0542(8) Uani 1 1 d . . . . .
H29D H -1.2588 0.4420 0.7294 0.081 Uiso 1 1 calc R U . . .
H29E H -1.2776 0.3862 0.6520 0.081 Uiso 1 1 calc R U . . .
H29F H -1.2441 0.4894 0.6332 0.081 Uiso 1 1 calc R U . . .
C30 C 0.46845(17) 0.41820(15) 0.35143(15) 0.0234(4) Uani 1 1 d . . . . .
C31 C 0.4519(2) 0.50533(18) 0.40540(19) 0.0357(6) Uani 1 1 d . . . . .
H31A H 0.4386 0.5557 0.3701 0.054 Uiso 1 1 calc R U . . .
H31B H 0.5135 0.5169 0.4161 0.054 Uiso 1 1 calc R U . . .
H31C H 0.3930 0.4999 0.4650 0.054 Uiso 1 1 calc R U . . .
O30 O 0.55463(12) 0.40526(11) 0.28594(12) 0.0297(4) Uani 1 1 d . . . . .
O31 O 0.39511(14) 0.36651(13) 0.37436(12) 0.0374(4) Uani 1 1 d . . . . .
C40 C 0.56980(17) 0.17793(15) 0.34078(15) 0.0234(4) Uani 1 1 d . . . . .
C41 C 0.6193(2) 0.11682(17) 0.39022(18) 0.0334(5) Uani 1 1 d . . . . .
H41A H 0.6666 0.0728 0.3463 0.050 Uiso 1 1 calc R U . . .
H41B H 0.5659 0.0847 0.4405 0.050 Uiso 1 1 calc R U . . .
H41C H 0.6573 0.1535 0.4159 0.050 Uiso 1 1 calc R U . . .
O40 O 0.62824(13) 0.22055(12) 0.27160(12) 0.0350(4) Uani 1 1 d . . . . .
O41 O 0.47344(13) 0.18259(14) 0.37182(13) 0.0376(4) Uani 1 1 d . . . . .
C50 C 0.49722(17) 0.14063(15) 0.14750(15) 0.0236(4) Uani 1 1 d . . . . .
C51 C 0.5066(2) 0.06328(18) 0.08314(18) 0.0356(6) Uani 1 1 d . . . . .
H51A H 0.4762 0.0822 0.0397 0.053 Uiso 1 1 calc R U . . .
H51B H 0.4703 0.0113 0.1193 0.053 Uiso 1 1 calc R U . . .
H51C H 0.5793 0.0461 0.0486 0.053 Uiso 1 1 calc R U . . .
O50 O 0.56879(15) 0.19446(14) 0.12317(13) 0.0434(5) Uani 1 1 d . . . . .
O51 O 0.41786(12) 0.14615(11) 0.22108(11) 0.0277(3) Uani 1 1 d . . . . .
C60 C 0.40210(18) 0.37174(15) 0.15936(16) 0.0250(5) Uani 1 1 d . . . . .
C61 C 0.3564(2) 0.42340(19) 0.10042(19) 0.0360(6) Uani 1 1 d . . . . .
H61A H 0.3690 0.3885 0.0444 0.054 Uiso 1 1 calc R U . . .
H61B H 0.3885 0.4822 0.0830 0.054 Uiso 1 1 calc R U . . .
H61C H 0.2822 0.4329 0.1357 0.054 Uiso 1 1 calc R U . . .
O60 O 0.49623(14) 0.37916(14) 0.13760(14) 0.0412(5) Uani 1 1 d . . . . .
O61 O 0.34301(13) 0.32540(12) 0.22499(12) 0.0326(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O50 2.0212(18) . ?
Zn1 O40 2.0382(17) . ?
Zn1 N1A 2.0404(17) . ?
Zn1 O60 2.0458(18) . ?
Zn1 O30 2.0546(17) . ?
Zn1 Zn2 2.9071(4) . ?
Zn2 O31 2.0322(17) . ?
Zn2 O51 2.0378(16) . ?
Zn2 O41 2.0409(18) . ?
Zn2 N1B 2.0482(18) . ?
Zn2 O61 2.0546(17) . ?
N1A C1A 1.341(3) . ?
N1A C5A 1.343(3) . ?
N2A C6A 1.342(3) . ?
N2A C10A 1.344(3) . ?
N3A C11A 1.334(3) . ?
N3A C15A 1.338(3) . ?
C1A C2A 1.378(3) . ?
C1A H1AA 0.9500 . ?
C2A C3A 1.399(3) . ?
C2A H2AA 0.9500 . ?
C3A C4A 1.393(3) . ?
C3A C6A 1.490(3) . ?
C4A C5A 1.383(3) . ?
C4A H4AA 0.9500 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.392(3) . ?
C7A C8A 1.396(3) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.402(3) . ?
C8A C16A 1.481(3) . ?
C9A C10A 1.388(3) . ?
C9A H9AA 0.9500 . ?
C10A C13A 1.493(3) . ?
C11A C12A 1.382(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.382(3) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.394(3) . ?
C14A C15A 1.388(3) . ?
C14A H14A 0.9500 . ?
C15A H15A 0.9500 . ?
C16A C17A 1.396(3) . ?
C16A C21A 1.404(3) . ?
C17A C18A 1.389(3) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.395(3) . ?
C18A H18A 0.9500 . ?
C19A O1A 1.362(3) . ?
C19A C20A 1.397(3) . ?
C20A C21A 1.378(3) . ?
C20A H20A 0.9500 . ?
C21A H21A 0.9500 . ?
O1A C22A 1.430(3) . ?
C22A C23A 1.506(3) . ?
C22A H22A 0.9900 . ?
C22A H22B 0.9900 . ?
C23A C24A 1.526(3) . ?
C23A H23A 0.9900 . ?
C23A H23B 0.9900 . ?
C24A C25A 1.526(3) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C25A C26A 1.513(3) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.535(3) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C27A C28A 1.517(3) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C29A 1.526(4) . ?
C28A H28A 0.9900 . ?
C28A H28B 0.9900 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
N1B C5B 1.337(3) . ?
N1B C1B 1.348(3) . ?
N2B C10B 1.339(3) . ?
N2B C6B 1.344(3) . ?
N3B C15B 1.332(3) . ?
N3B C11B 1.342(3) . ?
C1B C2B 1.383(3) . ?
C1B H1BA 0.9500 . ?
C2B C3B 1.394(3) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.399(3) . ?
C3B C6B 1.486(3) . ?
C4B C5B 1.379(3) . ?
C4B H4BA 0.9500 . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.394(3) . ?
C7B C8B 1.394(3) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.399(3) . ?
C8B C16B 1.485(3) . ?
C9B C10B 1.390(3) . ?
C9B H9BA 0.9500 . ?
C10B C13B 1.491(3) . ?
C11B C12B 1.383(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.392(3) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.399(3) . ?
C14B C15B 1.387(3) . ?
C14B H14B 0.9500 . ?
C15B H15B 0.9500 . ?
C16B C17B 1.396(3) . ?
C16B C21B 1.405(3) . ?
C17B C18B 1.388(3) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.391(3) . ?
C18B H18B 0.9500 . ?
C19B O1B 1.356(3) . ?
C19B C20B 1.391(3) . ?
C20B C21B 1.371(3) . ?
C20B H20B 0.9500 . ?
C21B H21B 0.9500 . ?
O1B C22B 1.435(3) . ?
C22B C23B 1.507(3) . ?
C22B H22C 0.9900 . ?
C22B H22D 0.9900 . ?
C23B C24B 1.517(3) . ?
C23B H23C 0.9900 . ?
C23B H23D 0.9900 . ?
C24B C25B 1.522(3) . ?
C24B H24C 0.9900 . ?
C24B H24D 0.9900 . ?
C25B C26B 1.530(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.531(4) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C27B C28B 1.516(4) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C29B 1.536(4) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30 O31 1.246(3) . ?
C30 O30 1.254(3) . ?
C30 C31 1.512(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 O40 1.251(3) . ?
C40 O41 1.256(3) . ?
C40 C41 1.514(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 O50 1.247(3) . ?
C50 O51 1.251(3) . ?
C50 C51 1.507(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 O60 1.251(3) . ?
C60 O61 1.251(3) . ?
C60 C61 1.516(3) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
O50 Zn1 O40 88.49(9) . . ?
O50 Zn1 N1A 98.83(7) . . ?
O40 Zn1 N1A 98.19(7) . . ?
O50 Zn1 O60 89.22(9) . . ?
O40 Zn1 O60 160.55(7) . . ?
N1A Zn1 O60 101.25(7) . . ?
O50 Zn1 O30 160.24(7) . . ?
O40 Zn1 O30 88.70(8) . . ?
N1A Zn1 O30 100.93(7) . . ?
O60 Zn1 O30 86.96(8) . . ?
O50 Zn1 Zn2 78.48(5) . . ?
O40 Zn1 Zn2 80.68(5) . . ?
N1A Zn1 Zn2 177.08(5) . . ?
O60 Zn1 Zn2 79.94(5) . . ?
O30 Zn1 Zn2 81.77(4) . . ?
O31 Zn2 O51 160.36(7) . . ?
O31 Zn2 O41 90.33(8) . . ?
O51 Zn2 O41 89.08(8) . . ?
O31 Zn2 N1B 102.56(7) . . ?
O51 Zn2 N1B 96.97(7) . . ?
O41 Zn2 N1B 97.61(7) . . ?
O31 Zn2 O61 87.47(8) . . ?
O51 Zn2 O61 86.54(7) . . ?
O41 Zn2 O61 160.41(7) . . ?
N1B Zn2 O61 101.87(7) . . ?
O31 Zn2 Zn1 78.74(5) . . ?
O51 Zn2 Zn1 81.84(4) . . ?
O41 Zn2 Zn1 79.82(5) . . ?
N1B Zn2 Zn1 177.16(5) . . ?
O61 Zn2 Zn1 80.66(5) . . ?
C1A N1A C5A 117.86(18) . . ?
C1A N1A Zn1 119.14(14) . . ?
C5A N1A Zn1 122.96(14) . . ?
C6A N2A C10A 117.79(18) . . ?
C11A N3A C15A 115.2(2) . . ?
N1A C1A C2A 123.08(19) . . ?
N1A C1A H1AA 118.5 . . ?
C2A C1A H1AA 118.5 . . ?
C1A C2A C3A 119.5(2) . . ?
C1A C2A H2AA 120.2 . . ?
C3A C2A H2AA 120.2 . . ?
C4A C3A C2A 117.09(18) . . ?
C4A C3A C6A 121.28(18) . . ?
C2A C3A C6A 121.63(19) . . ?
C5A C4A C3A 119.92(19) . . ?
C5A C4A H4AA 120.0 . . ?
C3A C4A H4AA 120.0 . . ?
N1A C5A C4A 122.5(2) . . ?
N1A C5A H5AA 118.8 . . ?
C4A C5A H5AA 118.8 . . ?
N2A C6A C7A 122.80(18) . . ?
N2A C6A C3A 115.50(18) . . ?
C7A C6A C3A 121.70(18) . . ?
C6A C7A C8A 119.78(18) . . ?
C6A C7A H7AA 120.1 . . ?
C8A C7A H7AA 120.1 . . ?
C7A C8A C9A 117.08(19) . . ?
C7A C8A C16A 120.86(19) . . ?
C9A C8A C16A 122.06(18) . . ?
C10A C9A C8A 119.58(18) . . ?
C10A C9A H9AA 120.2 . . ?
C8A C9A H9AA 120.2 . . ?
N2A C10A C9A 122.97(19) . . ?
N2A C10A C13A 115.33(18) . . ?
C9A C10A C13A 121.67(18) . . ?
N3A C11A C12A 124.8(2) . . ?
N3A C11A H11A 117.6 . . ?
C12A C11A H11A 117.6 . . ?
C13A C12A C11A 119.4(2) . . ?
C13A C12A H12A 120.3 . . ?
C11A C12A H12A 120.3 . . ?
C12A C13A C14A 117.1(2) . . ?
C12A C13A C10A 120.29(19) . . ?
C14A C13A C10A 122.6(2) . . ?
C15A C14A C13A 118.8(2) . . ?
C15A C14A H14A 120.6 . . ?
C13A C14A H14A 120.6 . . ?
N3A C15A C14A 124.6(2) . . ?
N3A C15A H15A 117.7 . . ?
C14A C15A H15A 117.7 . . ?
C17A C16A C21A 117.5(2) . . ?
C17A C16A C8A 122.19(19) . . ?
C21A C16A C8A 120.36(19) . . ?
C18A C17A C16A 121.8(2) . . ?
C18A C17A H17A 119.1 . . ?
C16A C17A H17A 119.1 . . ?
C17A C18A C19A 119.5(2) . . ?
C17A C18A H18A 120.2 . . ?
C19A C18A H18A 120.2 . . ?
O1A C19A C18A 125.3(2) . . ?
O1A C19A C20A 115.1(2) . . ?
C18A C19A C20A 119.6(2) . . ?
C21A C20A C19A 120.1(2) . . ?
C21A C20A H20A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A C16A 121.6(2) . . ?
C20A C21A H21A 119.2 . . ?
C16A C21A H21A 119.2 . . ?
C19A O1A C22A 119.13(18) . . ?
O1A C22A C23A 107.10(19) . . ?
O1A C22A H22A 110.3 . . ?
C23A C22A H22A 110.3 . . ?
O1A C22A H22B 110.3 . . ?
C23A C22A H22B 110.3 . . ?
H22A C22A H22B 108.5 . . ?
C22A C23A C24A 113.8(2) . . ?
C22A C23A H23A 108.8 . . ?
C24A C23A H23A 108.8 . . ?
C22A C23A H23B 108.8 . . ?
C24A C23A H23B 108.8 . . ?
H23A C23A H23B 107.7 . . ?
C25A C24A C23A 110.71(19) . . ?
C25A C24A H24A 109.5 . . ?
C23A C24A H24A 109.5 . . ?
C25A C24A H24B 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 108.1 . . ?
C26A C25A C24A 115.5(2) . . ?
C26A C25A H25A 108.4 . . ?
C24A C25A H25A 108.4 . . ?
C26A C25A H25B 108.4 . . ?
C24A C25A H25B 108.4 . . ?
H25A C25A H25B 107.5 . . ?
C25A C26A C27A 111.7(2) . . ?
C25A C26A H26A 109.3 . . ?
C27A C26A H26A 109.3 . . ?
C25A C26A H26B 109.3 . . ?
C27A C26A H26B 109.3 . . ?
H26A C26A H26B 107.9 . . ?
C28A C27A C26A 114.9(2) . . ?
C28A C27A H27A 108.6 . . ?
C26A C27A H27A 108.6 . . ?
C28A C27A H27B 108.6 . . ?
C26A C27A H27B 108.6 . . ?
H27A C27A H27B 107.5 . . ?
C27A C28A C29A 112.0(2) . . ?
C27A C28A H28A 109.2 . . ?
C29A C28A H28A 109.2 . . ?
C27A C28A H28B 109.2 . . ?
C29A C28A H28B 109.2 . . ?
H28A C28A H28B 107.9 . . ?
C28A C29A H29A 109.5 . . ?
C28A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C28A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C5B N1B C1B 118.18(18) . . ?
C5B N1B Zn2 121.47(14) . . ?
C1B N1B Zn2 120.20(15) . . ?
C10B N2B C6B 117.89(18) . . ?
C15B N3B C11B 116.10(19) . . ?
N1B C1B C2B 122.2(2) . . ?
N1B C1B H1BA 118.9 . . ?
C2B C1B H1BA 118.9 . . ?
C1B C2B C3B 119.9(2) . . ?
C1B C2B H2BA 120.0 . . ?
C3B C2B H2BA 120.0 . . ?
C2B C3B C4B 117.08(19) . . ?
C2B C3B C6B 120.40(18) . . ?
C4B C3B C6B 122.52(19) . . ?
C5B C4B C3B 119.7(2) . . ?
C5B C4B H4BA 120.2 . . ?
C3B C4B H4BA 120.2 . . ?
N1B C5B C4B 122.9(2) . . ?
N1B C5B H5BA 118.6 . . ?
C4B C5B H5BA 118.6 . . ?
N2B C6B C7B 122.86(18) . . ?
N2B C6B C3B 115.35(18) . . ?
C7B C6B C3B 121.78(18) . . ?
C6B C7B C8B 119.39(19) . . ?
C6B C7B H7BA 120.3 . . ?
C8B C7B H7BA 120.3 . . ?
C7B C8B C9B 117.41(19) . . ?
C7B C8B C16B 122.42(19) . . ?
C9B C8B C16B 120.17(19) . . ?
C10B C9B C8B 119.59(19) . . ?
C10B C9B H9BA 120.2 . . ?
C8B C9B H9BA 120.2 . . ?
N2B C10B C9B 122.85(19) . . ?
N2B C10B C13B 115.98(18) . . ?
C9B C10B C13B 121.11(18) . . ?
N3B C11B C12B 124.1(2) . . ?
N3B C11B H11B 118.0 . . ?
C12B C11B H11B 118.0 . . ?
C11B C12B C13B 119.3(2) . . ?
C11B C12B H12B 120.3 . . ?
C13B C12B H12B 120.3 . . ?
C12B C13B C14B 117.14(19) . . ?
C12B C13B C10B 120.23(19) . . ?
C14B C13B C10B 122.61(19) . . ?
C15B C14B C13B 118.9(2) . . ?
C15B C14B H14B 120.6 . . ?
C13B C14B H14B 120.6 . . ?
N3B C15B C14B 124.4(2) . . ?
N3B C15B H15B 117.8 . . ?
C14B C15B H15B 117.8 . . ?
C17B C16B C21B 117.4(2) . . ?
C17B C16B C8B 121.73(19) . . ?
C21B C16B C8B 120.89(19) . . ?
C18B C17B C16B 121.7(2) . . ?
C18B C17B H17B 119.2 . . ?
C16B C17B H17B 119.2 . . ?
C17B C18B C19B 119.6(2) . . ?
C17B C18B H18B 120.2 . . ?
C19B C18B H18B 120.2 . . ?
O1B C19B C18B 125.5(2) . . ?
O1B C19B C20B 115.1(2) . . ?
C18B C19B C20B 119.4(2) . . ?
C21B C20B C19B 120.6(2) . . ?
C21B C20B H20B 119.7 . . ?
C19B C20B H20B 119.7 . . ?
C20B C21B C16B 121.3(2) . . ?
C20B C21B H21B 119.3 . . ?
C16B C21B H21B 119.3 . . ?
C19B O1B C22B 119.20(17) . . ?
O1B C22B C23B 106.57(18) . . ?
O1B C22B H22C 110.4 . . ?
C23B C22B H22C 110.4 . . ?
O1B C22B H22D 110.4 . . ?
C23B C22B H22D 110.4 . . ?
H22C C22B H22D 108.6 . . ?
C22B C23B C24B 112.75(19) . . ?
C22B C23B H23C 109.0 . . ?
C24B C23B H23C 109.0 . . ?
C22B C23B H23D 109.0 . . ?
C24B C23B H23D 109.0 . . ?
H23C C23B H23D 107.8 . . ?
C23B C24B C25B 112.7(2) . . ?
C23B C24B H24C 109.1 . . ?
C25B C24B H24C 109.1 . . ?
C23B C24B H24D 109.1 . . ?
C25B C24B H24D 109.1 . . ?
H24C C24B H24D 107.8 . . ?
C24B C25B C26B 112.0(2) . . ?
C24B C25B H25C 109.2 . . ?
C26B C25B H25C 109.2 . . ?
C24B C25B H25D 109.2 . . ?
C26B C25B H25D 109.2 . . ?
H25C C25B H25D 107.9 . . ?
C25B C26B C27B 114.2(2) . . ?
C25B C26B H26C 108.7 . . ?
C27B C26B H26C 108.7 . . ?
C25B C26B H26D 108.7 . . ?
C27B C26B H26D 108.7 . . ?
H26C C26B H26D 107.6 . . ?
C28B C27B C26B 114.2(2) . . ?
C28B C27B H27C 108.7 . . ?
C26B C27B H27C 108.7 . . ?
C28B C27B H27D 108.7 . . ?
C26B C27B H27D 108.7 . . ?
H27C C27B H27D 107.6 . . ?
C27B C28B C29B 111.3(2) . . ?
C27B C28B H28C 109.4 . . ?
C29B C28B H28C 109.4 . . ?
C27B C28B H28D 109.4 . . ?
C29B C28B H28D 109.4 . . ?
H28C C28B H28D 108.0 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
O31 C30 O30 125.7(2) . . ?
O31 C30 C31 117.6(2) . . ?
O30 C30 C31 116.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O30 Zn1 123.70(15) . . ?
C30 O31 Zn2 129.31(16) . . ?
O40 C40 O41 124.5(2) . . ?
O40 C40 C41 117.4(2) . . ?
O41 C40 C41 118.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 O40 Zn1 126.98(15) . . ?
C40 O41 Zn2 127.74(15) . . ?
O50 C50 O51 125.0(2) . . ?
O50 C50 C51 117.6(2) . . ?
O51 C50 C51 117.4(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 O50 Zn1 129.96(16) . . ?
C50 O51 Zn2 124.56(14) . . ?
O60 C60 O61 125.7(2) . . ?
O60 C60 C61 116.7(2) . . ?
O61 C60 C61 117.6(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 O60 Zn1 126.92(16) . . ?
C60 O61 Zn2 125.82(15) . . ?

_refine_diff_density_max         1.950
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.081


_database_code_depnum_ccdc_archive 'CCDC 1002435'
#######################################################################
#
#                 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:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jmk52

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H62 N6 O10 Zn2'
_chemical_formula_sum            'C60 H62 N6 O10 Zn2'
_chemical_formula_weight         1157.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8959(6)
_cell_length_b                   11.2529(7)
_cell_length_c                   12.1372(7)
_cell_angle_alpha                109.804(2)
_cell_angle_beta                 102.546(2)
_cell_angle_gamma                91.431(2)
_cell_volume                     1358.81(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9986
_cell_measurement_theta_min      3.99
_cell_measurement_theta_max      67.92

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.626
_shelx_estimated_absorpt_T_min   0.793
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21259
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.987
_diffrn_reflns_theta_max         68.137
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4875
_reflns_number_gt                4568
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0438P)²+1.1094P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4875
_refine_ls_number_parameters     355
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0845
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.007
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.60108(2) 0.56711(2) 0.60579(2) 0.01904(9) Uani 1 1 d . . . . .
N1 N 0.73830(14) 0.66006(14) 0.75825(13) 0.0191(3) Uani 1 1 d . . . . .
N2 N 1.12532(14) 0.89755(14) 1.07475(13) 0.0175(3) Uani 1 1 d . . . . .
N3 N 1.60028(17) 0.9510(2) 1.14857(19) 0.0480(5) Uani 1 1 d . U . . .
C1 C 0.70033(18) 0.7255(2) 0.85738(17) 0.0270(4) Uani 1 1 d . . . . .
H1A H 0.6125 0.7198 0.8544 0.032 Uiso 1 1 calc R U . . .
C2 C 0.78233(18) 0.80067(19) 0.96330(17) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.7510 0.8446 1.0317 0.031 Uiso 1 1 calc R U . . .
C3 C 0.91139(16) 0.81201(16) 0.96976(16) 0.0174(3) Uani 1 1 d . . . . .
C4 C 0.95090(17) 0.74280(17) 0.86677(16) 0.0201(4) Uani 1 1 d . . . . .
H4A H 1.0382 0.7469 0.8672 0.024 Uiso 1 1 calc R U . . .
C5 C 0.86274(17) 0.66816(17) 0.76397(16) 0.0205(4) Uani 1 1 d . . . . .
H5A H 0.8914 0.6209 0.6949 0.025 Uiso 1 1 calc R U . . .
C6 C 1.00396(16) 0.89521(16) 1.08114(16) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.96479(16) 0.96526(17) 1.18397(16) 0.0185(4) Uani 1 1 d . . . . .
H7A H 0.8777 0.9608 1.1842 0.022 Uiso 1 1 calc R U . . .
C8 C 1.05419(17) 1.04198(17) 1.28664(16) 0.0183(4) Uani 1 1 d . . . . .
C9 C 1.18033(16) 1.04350(17) 1.27900(16) 0.0183(4) Uani 1 1 d . . . . .
H9A H 1.2448 1.0941 1.3465 0.022 Uiso 1 1 calc R U . . .
C10 C 1.21174(16) 0.97120(16) 1.17287(16) 0.0176(3) Uani 1 1 d . . . . .
C11 C 1.5031(2) 0.8811(3) 1.0601(3) 0.0694(8) Uani 1 1 d . U . . .
H11A H 1.5221 0.8226 0.9900 0.083 Uiso 1 1 calc R U . . .
C12 C 1.3773(2) 0.8871(3) 1.0626(2) 0.0563(8) Uani 1 1 d . . . . .
H12A H 1.3129 0.8360 0.9952 0.068 Uiso 1 1 calc R U . . .
C13 C 1.34629(17) 0.96801(17) 1.16367(16) 0.0197(4) Uani 1 1 d . . . . .
C14 C 1.44586(17) 1.04287(18) 1.25556(17) 0.0236(4) Uani 1 1 d . . . . .
H14A H 1.4296 1.1024 1.3265 0.028 Uiso 1 1 calc R U . . .
C15 C 1.56858(18) 1.03076(19) 1.24388(19) 0.0274(4) Uani 1 1 d . U . . .
H15A H 1.6346 1.0832 1.3086 0.033 Uiso 1 1 calc R U . . .
C16 C 1.01938(16) 1.11960(17) 1.39865(16) 0.0192(4) Uani 1 1 d . . . . .
C17 C 1.09822(18) 1.22867(19) 1.47954(17) 0.0253(4) Uani 1 1 d . . . . .
H17A H 1.1729 1.2534 1.4608 0.030 Uiso 1 1 calc R U . . .
C18 C 1.06890(19) 1.3003(2) 1.58550(18) 0.0291(4) Uani 1 1 d . . . . .
H18A H 1.1235 1.3739 1.6387 0.035 Uiso 1 1 calc R U . . .
C19 C 0.96047(18) 1.26647(19) 1.61572(16) 0.0239(4) Uani 1 1 d . . . . .
C20 C 0.87972(17) 1.16002(18) 1.53626(17) 0.0218(4) Uani 1 1 d . . . . .
H20A H 0.8044 1.1367 1.5547 0.026 Uiso 1 1 calc R U . . .
C21 C 0.91026(17) 1.08795(17) 1.42946(16) 0.0202(4) Uani 1 1 d . . . . .
H21A H 0.8550 1.0150 1.3759 0.024 Uiso 1 1 calc R U . . .
O1 O 0.94532(13) 1.34308(14) 1.72481(12) 0.0309(3) Uani 1 1 d . . . . .
C22 C 0.83044(18) 1.32626(18) 1.75950(16) 0.0233(4) Uani 1 1 d . . . . .
H22A H 0.8125 1.2369 1.7522 0.028 Uiso 1 1 calc R U . . .
H22B H 0.7584 1.3489 1.7076 0.028 Uiso 1 1 calc R U . . .
C23 C 0.85087(18) 1.41396(19) 1.88966(16) 0.0238(4) Uani 1 1 d . . . . .
H23A H 0.8867 1.4989 1.8972 0.029 Uiso 1 1 calc R U . . .
H23B H 0.9141 1.3811 1.9409 0.029 Uiso 1 1 calc R U . . .
C24 C 0.7323(2) 1.4286(2) 1.93741(18) 0.0327(5) Uani 1 1 d . . . . .
H24A H 0.6913 1.3435 1.9233 0.039 Uiso 1 1 calc R U . . .
H24B H 0.6721 1.4705 1.8927 0.039 Uiso 1 1 calc R U . . .
C25 C 0.7619(2) 1.5068(3) 2.07183(18) 0.0377(5) Uani 1 1 d . . . . .
H25A H 0.8206 1.4634 2.1160 0.045 Uiso 1 1 calc R U . . .
H25B H 0.8057 1.5906 2.0856 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6458(3) 1.5278(3) 2.1238(2) 0.0578(8) Uani 1 1 d . . . . .
H26A H 0.5907 1.5779 2.0860 0.087 Uiso 1 1 calc R U . . .
H26B H 0.6722 1.5735 2.2111 0.087 Uiso 1 1 calc R U . . .
H26C H 0.5997 1.4455 2.1077 0.087 Uiso 1 1 calc R U . . .
C30 C 0.52525(17) 0.68688(17) 0.42470(17) 0.0220(4) Uani 1 1 d . . . . .
C31 C 0.5323(2) 0.7943(2) 0.3771(2) 0.0358(5) Uani 1 1 d . . . . .
H31A H 0.4933 0.8660 0.4234 0.054 Uiso 1 1 calc R U . . .
H31B H 0.4871 0.7652 0.2919 0.054 Uiso 1 1 calc R U . . .
H31C H 0.6210 0.8213 0.3852 0.054 Uiso 1 1 calc R U . . .
O30 O 0.59757(13) 0.70049(13) 0.52429(12) 0.0265(3) Uani 1 1 d . . . . .
O31 O 0.44698(14) 0.59248(13) 0.36207(13) 0.0342(3) Uani 1 1 d . . . . .
C40 C 0.33000(17) 0.60495(17) 0.60919(16) 0.0203(4) Uani 1 1 d . . . . .
C41 C 0.23130(19) 0.66074(19) 0.67677(18) 0.0267(4) Uani 1 1 d . . . . .
H41A H 0.2013 0.6002 0.7097 0.040 Uiso 1 1 calc R U . . .
H41B H 0.1600 0.6780 0.6215 0.040 Uiso 1 1 calc R U . . .
H41C H 0.2686 0.7401 0.7428 0.040 Uiso 1 1 calc R U . . .
O40 O 0.44388(12) 0.63683(13) 0.66297(12) 0.0271(3) Uani 1 1 d . . . . .
O41 O 0.29013(13) 0.52915(15) 0.50289(13) 0.0365(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O41 2.0232(14) 2_666 ?
Zn1 N1 2.0401(15) . ?
Zn1 O31 2.0414(14) 2_666 ?
Zn1 O30 2.0555(14) . ?
Zn1 O40 2.0606(13) . ?
Zn1 Zn1 2.9114(5) 2_666 ?
N1 C1 1.339(2) . ?
N1 C5 1.342(2) . ?
N2 C10 1.340(2) . ?
N2 C6 1.342(2) . ?
N3 C15 1.322(3) . ?
N3 C11 1.336(3) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(2) . ?
C3 C6 1.491(2) . ?
C4 C5 1.383(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.396(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.398(2) . ?
C8 C16 1.480(2) . ?
C9 C10 1.390(3) . ?
C9 H9A 0.9500 . ?
C10 C13 1.495(2) . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C15 1.380(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.394(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.376(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.391(3) . ?
C18 H18A 0.9500 . ?
C19 O1 1.361(2) . ?
C19 C20 1.391(3) . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.432(2) . ?
C22 C23 1.516(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C30 O31 1.249(2) . ?
C30 O30 1.249(2) . ?
C30 C31 1.513(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O31 Zn1 2.0415(14) 2_666 ?
C40 O40 1.250(2) . ?
C40 O41 1.254(2) . ?
C40 C41 1.514(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O41 Zn1 2.0233(14) 2_666 ?

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
O41 Zn1 N1 99.68(6) 2_666 . ?
O41 Zn1 O31 90.85(7) 2_666 2_666 ?
N1 Zn1 O31 100.90(6) . 2_666 ?
O41 Zn1 O30 88.07(6) 2_666 . ?
N1 Zn1 O30 98.59(6) . . ?
O31 Zn1 O30 160.38(6) 2_666 . ?
O41 Zn1 O40 160.48(6) 2_666 . ?
N1 Zn1 O40 99.80(6) . . ?
O31 Zn1 O40 86.80(6) 2_666 . ?
O30 Zn1 O40 87.71(6) . . ?
O41 Zn1 Zn1 82.09(4) 2_666 2_666 ?
N1 Zn1 Zn1 177.72(5) . 2_666 ?
O31 Zn1 Zn1 77.59(4) 2_666 2_666 ?
O30 Zn1 Zn1 82.86(4) . 2_666 ?
O40 Zn1 Zn1 78.47(4) . 2_666 ?
C1 N1 C5 117.77(15) . . ?
C1 N1 Zn1 117.21(12) . . ?
C5 N1 Zn1 124.82(12) . . ?
C10 N2 C6 117.54(15) . . ?
C15 N3 C11 114.96(19) . . ?
N1 C1 C2 123.21(17) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.64(17) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 117.07(16) . . ?
C2 C3 C6 121.82(16) . . ?
C4 C3 C6 121.11(16) . . ?
C5 C4 C3 119.89(16) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.40(16) . . ?
N1 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
N2 C6 C7 123.15(16) . . ?
N2 C6 C3 115.56(15) . . ?
C7 C6 C3 121.30(15) . . ?
C6 C7 C8 119.69(16) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C7 C8 C9 116.66(16) . . ?
C7 C8 C16 122.63(16) . . ?
C9 C8 C16 120.70(16) . . ?
C10 C9 C8 120.18(16) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N2 C10 C9 122.78(16) . . ?
N2 C10 C13 115.98(15) . . ?
C9 C10 C13 121.20(16) . . ?
N3 C11 C12 125.1(2) . . ?
N3 C11 H11A 117.5 . . ?
C12 C11 H11A 117.5 . . ?
C13 C12 C11 119.1(2) . . ?
C13 C12 H12A 120.4 . . ?
C11 C12 H12A 120.4 . . ?
C12 C13 C14 116.50(18) . . ?
C12 C13 C10 120.69(17) . . ?
C14 C13 C10 122.80(17) . . ?
C15 C14 C13 119.93(18) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
N3 C15 C14 124.34(19) . . ?
N3 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C21 C16 C17 117.39(16) . . ?
C21 C16 C8 122.42(16) . . ?
C17 C16 C8 120.18(16) . . ?
C18 C17 C16 120.99(17) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.93(18) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
O1 C19 C20 126.00(17) . . ?
O1 C19 C18 114.76(17) . . ?
C20 C19 C18 119.23(17) . . ?
C19 C20 C21 119.45(17) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C16 122.01(17) . . ?
C20 C21 H21A 119.0 . . ?
C16 C21 H21A 119.0 . . ?
C19 O1 C22 119.64(15) . . ?
O1 C22 C23 106.07(15) . . ?
O1 C22 H22A 110.5 . . ?
C23 C22 H22A 110.5 . . ?
O1 C22 H22B 110.5 . . ?
C23 C22 H22B 110.5 . . ?
H22A C22 H22B 108.7 . . ?
C22 C23 C24 114.51(17) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 111.68(18) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C26 C25 C24 113.92(19) . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O31 C30 O30 125.28(18) . . ?
O31 C30 C31 117.55(17) . . ?
O30 C30 C31 117.17(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O30 Zn1 123.29(12) . . ?
C30 O31 Zn1 130.90(13) . 2_666 ?
O40 C40 O41 125.14(17) . . ?
O40 C40 C41 118.09(17) . . ?
O41 C40 C41 116.77(17) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 O40 Zn1 128.47(12) . . ?
C40 O41 Zn1 125.60(13) . 2_666 ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.059


_database_code_depnum_ccdc_archive 'CCDC 1002436'
#######################################################################
#
#                 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_jmk52

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H74 N6 O18 Zn4, 2(H2 O)'
_chemical_formula_sum            'C68 H78 N6 O20 Zn4'
_chemical_formula_weight         1560.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1794(6)
_cell_length_b                   17.1547(7)
_cell_length_c                   17.2922(7)
_cell_angle_alpha                115.890(2)
_cell_angle_beta                 100.999(2)
_cell_angle_gamma                108.227(2)
_cell_volume                     3554.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      67.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    2.163
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65543
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.075
_diffrn_reflns_theta_max         68.330
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12842
_reflns_number_gt                10005
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0785P)²+5.7595P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12842
_refine_ls_number_parameters     910
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1490
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76050(3) 0.32365(3) 0.68343(3) 0.02264(13) Uani 1 1 d . . . . .
Zn2 Zn 0.65796(4) 0.20205(4) 0.74486(3) 0.02735(13) Uani 1 1 d . . . . .
Zn3 Zn 1.61613(3) 0.75474(3) 0.69895(3) 0.02367(13) Uani 1 1 d . . . . .
Zn4 Zn 1.81708(3) 0.76991(3) 0.73906(3) 0.02329(13) Uani 1 1 d . . . . .
N1 N 0.8400(2) 0.4170(2) 0.65201(19) 0.0211(6) Uani 1 1 d . . . . .
N2 N 1.1084(2) 0.6320(2) 0.60993(19) 0.0190(6) Uani 1 1 d . . . . .
N3 N 1.4725(2) 0.7365(2) 0.6659(2) 0.0238(6) Uani 1 1 d . . . . .
N4 N 1.9611(2) 0.7865(2) 0.7745(2) 0.0229(6) Uani 1 1 d . . . . .
N5 N 2.3247(2) 0.8984(2) 0.83406(19) 0.0195(6) Uani 1 1 d . . . . .
N6 N 2.5825(2) 1.1105(2) 0.7804(2) 0.0245(6) Uani 1 1 d . . . . .
C1 C 0.9359(3) 0.4377(3) 0.6640(2) 0.0249(7) Uani 1 1 d . . . . .
H1A H 0.9662 0.4075 0.6872 0.030 Uiso 1 1 calc R U . . .
C2 C 0.9928(3) 0.5011(3) 0.6439(2) 0.0230(7) Uani 1 1 d . . . . .
H2A H 1.0606 0.5135 0.6529 0.028 Uiso 1 1 calc R U . . .
C3 C 0.9499(2) 0.5467(2) 0.6104(2) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.8507(3) 0.5260(3) 0.5994(2) 0.0221(7) Uani 1 1 d . . . . .
H4A H 0.8187 0.5558 0.5771 0.027 Uiso 1 1 calc R U . . .
C5 C 0.7991(3) 0.4617(3) 0.6210(2) 0.0235(7) Uani 1 1 d . . . . .
H5A H 0.7314 0.4486 0.6135 0.028 Uiso 1 1 calc R U . . .
C6 C 1.0116(2) 0.6154(2) 0.5889(2) 0.0188(7) Uani 1 1 d . . . . .
C7 C 0.9718(2) 0.6586(2) 0.5495(2) 0.0211(7) Uani 1 1 d . . . . .
H7A H 0.9027 0.6438 0.5342 0.025 Uiso 1 1 calc R U . . .
C8 C 1.0338(3) 0.7235(2) 0.5328(2) 0.0211(7) Uani 1 1 d . . . . .
C9 C 1.1346(3) 0.7416(2) 0.5570(2) 0.0223(7) Uani 1 1 d . . . . .
H9A H 1.1800 0.7866 0.5482 0.027 Uiso 1 1 calc R U . . .
C10 C 1.1682(2) 0.6940(2) 0.5937(2) 0.0191(7) Uani 1 1 d . . . . .
C11 C 1.4073(3) 0.6860(3) 0.6892(2) 0.0248(7) Uani 1 1 d . . . . .
H11A H 1.4298 0.6596 0.7225 0.030 Uiso 1 1 calc R U . . .
C12 C 1.3090(3) 0.6715(2) 0.6664(2) 0.0229(7) Uani 1 1 d . . . . .
H12A H 1.2650 0.6354 0.6839 0.027 Uiso 1 1 calc R U . . .
C13 C 1.2744(2) 0.7094(2) 0.6181(2) 0.0200(7) Uani 1 1 d . . . . .
C14 C 1.3416(3) 0.7602(3) 0.5928(3) 0.0253(7) Uani 1 1 d . . . . .
H14A H 1.3206 0.7863 0.5585 0.030 Uiso 1 1 calc R U . . .
C15 C 1.4391(3) 0.7721(3) 0.6178(3) 0.0266(8) Uani 1 1 d . . . . .
H15A H 1.4843 0.8070 0.6003 0.032 Uiso 1 1 calc R U . . .
C16 C 0.9966(3) 0.7724(3) 0.4917(2) 0.0253(7) Uani 1 1 d . . . . .
C17 C 0.9150(3) 0.7900(3) 0.5016(3) 0.0303(8) Uani 1 1 d . . . . .
H17A H 0.8803 0.7698 0.5348 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8841(3) 0.8378(3) 0.4625(3) 0.0407(10) Uani 1 1 d . . . . .
H18A H 0.8282 0.8500 0.4690 0.049 Uiso 1 1 calc R U . . .
C19 C 0.9355(4) 0.8675(3) 0.4140(3) 0.0457(11) Uani 1 1 d . U . . .
C20 C 1.0165(4) 0.8500(3) 0.4040(3) 0.0426(10) Uani 1 1 d . U . . .
H20A H 1.0515 0.8706 0.3711 0.051 Uiso 1 1 calc R U . . .
C21 C 1.0460(3) 0.8026(3) 0.4418(3) 0.0343(9) Uani 1 1 d . . . . .
H21A H 1.1013 0.7899 0.4342 0.041 Uiso 1 1 calc R U . . .
O1 O 0.9160(3) 0.9158(3) 0.3725(3) 0.0590(9) Uani 1 1 d . . . . .
C22 C 0.8288(4) 0.9247(4) 0.3682(4) 0.0537(11) Uani 1 1 d . U . . .
H22A H 0.8340 0.9697 0.4311 0.064 Uiso 1 1 calc R U . . .
H22B H 0.7713 0.8609 0.3416 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8147(4) 0.9657(4) 0.3042(3) 0.0496(10) Uani 1 1 d . U . . .
H23A H 0.7599 0.9850 0.3083 0.060 Uiso 1 1 calc R U . . .
H23B H 0.8771 1.0246 0.3277 0.060 Uiso 1 1 calc R U . . .
C24 C 0.7899(4) 0.8930(4) 0.2010(4) 0.0577(13) Uani 1 1 d . . . . .
H24A H 0.7567 0.9121 0.1621 0.069 Uiso 1 1 calc R U . . .
H24B H 0.7416 0.8279 0.1831 0.069 Uiso 1 1 calc R U . . .
C25 C 0.8843(5) 0.8867(5) 0.1797(4) 0.0695(18) Uani 1 1 d . . . . .
H25A H 0.9316 0.9508 0.1944 0.083 Uiso 1 1 calc R U . . .
H25B H 0.9192 0.8696 0.2198 0.083 Uiso 1 1 calc R U . . .
C26 C 0.8535(6) 0.8097(6) 0.0762(4) 0.087(2) Uani 1 1 d . . . . .
H26A H 0.8218 0.7447 0.0656 0.130 Uiso 1 1 calc R U . . .
H26B H 0.9132 0.8179 0.0606 0.130 Uiso 1 1 calc R U . . .
H26C H 0.8059 0.8176 0.0367 0.130 Uiso 1 1 calc R U . . .
C27 C 2.0270(3) 0.8407(3) 0.7555(2) 0.0230(7) Uani 1 1 d . . . . .
H27A H 2.0047 0.8689 0.7241 0.028 Uiso 1 1 calc R U . . .
C28 C 2.1260(3) 0.8575(2) 0.7796(2) 0.0216(7) Uani 1 1 d . . . . .
H28A H 2.1707 0.8967 0.7651 0.026 Uiso 1 1 calc R U . . .
C29 C 2.1599(2) 0.8168(2) 0.8248(2) 0.0195(7) Uani 1 1 d . . . . .
C30 C 2.0911(3) 0.7605(3) 0.8449(2) 0.0248(7) Uani 1 1 d . . . . .
H30A H 2.1113 0.7318 0.8765 0.030 Uiso 1 1 calc R U . . .
C31 C 1.9936(3) 0.7471(3) 0.8185(3) 0.0269(8) Uani 1 1 d . . . . .
H31A H 1.9472 0.7082 0.8320 0.032 Uiso 1 1 calc R U . . .
C32 C 2.2678(2) 0.8359(2) 0.8521(2) 0.0200(7) Uani 1 1 d . . . . .
C33 C 2.3059(2) 0.7912(2) 0.8907(2) 0.0200(7) Uani 1 1 d . . . . .
H33A H 2.2633 0.7470 0.9020 0.024 Uiso 1 1 calc R U . . .
C34 C 2.4069(2) 0.8118(2) 0.9124(2) 0.0206(7) Uani 1 1 d . . . . .
C35 C 2.4656(2) 0.8781(2) 0.8947(2) 0.0212(7) Uani 1 1 d . . . . .
H35A H 2.5352 0.8952 0.9096 0.025 Uiso 1 1 calc R U . . .
C36 C 2.4218(2) 0.9187(2) 0.8551(2) 0.0208(7) Uani 1 1 d . . . . .
C37 C 2.6239(3) 1.0639(3) 0.8071(3) 0.0302(8) Uani 1 1 d . . . . .
H37A H 2.6897 1.0740 0.8089 0.036 Uiso 1 1 calc R U . . .
C38 C 2.5756(3) 1.0016(3) 0.8323(3) 0.0284(8) Uani 1 1 d . . . . .
H38A H 2.6079 0.9696 0.8506 0.034 Uiso 1 1 calc R U . . .
C39 C 2.4799(2) 0.9860(2) 0.8306(2) 0.0204(7) Uani 1 1 d . . . . .
C40 C 2.4371(3) 1.0352(3) 0.8030(3) 0.0256(8) Uani 1 1 d . . . . .
H40A H 2.3718 1.0271 0.8012 0.031 Uiso 1 1 calc R U . . .
C41 C 2.4901(3) 1.0959(3) 0.7782(3) 0.0273(8) Uani 1 1 d . . . . .
H41A H 2.4596 1.1284 0.7589 0.033 Uiso 1 1 calc R U . . .
C42 C 2.4511(3) 0.7643(3) 0.9512(2) 0.0229(7) Uani 1 1 d . . . . .
C43 C 2.5339(3) 0.7512(3) 0.9364(3) 0.0309(8) Uani 1 1 d . . . . .
H43A H 2.5621 0.7726 0.9005 0.037 Uiso 1 1 calc R U . . .
C44 C 2.5757(3) 0.7082(3) 0.9726(3) 0.0390(10) Uani 1 1 d . . . . .
H44A H 2.6306 0.6980 0.9598 0.047 Uiso 1 1 calc R U . . .
C45 C 2.5377(3) 0.6794(3) 1.0281(3) 0.0336(9) Uani 1 1 d . . . . .
C46 C 2.4550(3) 0.6907(3) 1.0429(3) 0.0278(8) Uani 1 1 d . . . . .
H46A H 2.4280 0.6705 1.0799 0.033 Uiso 1 1 calc R U . . .
C47 C 2.4115(3) 0.7314(3) 1.0036(2) 0.0241(7) Uani 1 1 d . . . . .
H47A H 2.3535 0.7371 1.0126 0.029 Uiso 1 1 calc R U . . .
O2 O 2.5858(2) 0.6389(2) 1.0623(2) 0.0445(8) Uani 1 1 d . . . . .
C48 C 2.5520(4) 0.6118(4) 1.1230(4) 0.0478(12) Uani 1 1 d . . . . .
H48A H 2.4798 0.5654 1.0915 0.057 Uiso 1 1 calc R U . . .
H48B H 2.5618 0.6697 1.1802 0.057 Uiso 1 1 calc R U . . .
C49 C 2.6147(4) 0.5647(4) 1.1470(4) 0.0504(12) Uani 1 1 d . . . . .
H49A H 2.5847 0.5341 1.1788 0.060 Uiso 1 1 calc R U . . .
H49B H 2.6106 0.5126 1.0884 0.060 Uiso 1 1 calc R U . . .
C50 C 2.7192(4) 0.6310(4) 1.2056(4) 0.0614(14) Uani 1 1 d . . . . .
H50A H 2.7230 0.6793 1.2664 0.074 Uiso 1 1 calc R U . . .
H50B H 2.7468 0.6665 1.1767 0.074 Uiso 1 1 calc R U . . .
C51 C 2.7865(4) 0.5851(4) 1.2234(4) 0.0595(14) Uani 1 1 d . . . . .
H51A H 2.7905 0.5441 1.1638 0.071 Uiso 1 1 calc R U . . .
H51B H 2.8550 0.6377 1.2662 0.071 Uiso 1 1 calc R U . . .
C52 C 2.7552(5) 0.5266(5) 1.2623(6) 0.087(2) Uani 1 1 d . . . . .
H52A H 2.7717 0.5690 1.3289 0.131 Uiso 1 1 calc R U . . .
H52B H 2.7901 0.4860 1.2539 0.131 Uiso 1 1 calc R U . . .
H52C H 2.6825 0.4852 1.2305 0.131 Uiso 1 1 calc R U . . .
C60 C 0.7491(3) 0.4150(3) 0.8693(3) 0.0369(9) Uani 1 1 d . U . . .
C61 C 0.7709(4) 0.5041(4) 0.9594(3) 0.0549(14) Uani 1 1 d . . . . .
H61A H 0.8011 0.5619 0.9566 0.082 Uiso 1 1 calc R U . . .
H61B H 0.8176 0.5094 1.0112 0.082 Uiso 1 1 calc R U . . .
H61C H 0.7082 0.4990 0.9689 0.082 Uiso 1 1 calc R U . . .
O60 O 0.7755(3) 0.4261(2) 0.8111(2) 0.0465(8) Uani 1 1 d . . . . .
O61 O 0.7081(3) 0.3350(3) 0.8607(3) 0.0815(14) Uani 1 1 d . U . . .
C70 C 0.5433(3) 0.2599(3) 0.6403(3) 0.0313(8) Uani 1 1 d . . . . .
C71 C 0.4450(3) 0.2560(4) 0.5946(4) 0.0527(13) Uani 1 1 d . . . . .
H71A H 0.4491 0.3212 0.6254 0.079 Uiso 1 1 calc R U . . .
H71B H 0.3903 0.2125 0.6001 0.079 Uiso 1 1 calc R U . . .
H71C H 0.4319 0.2319 0.5286 0.079 Uiso 1 1 calc R U . . .
O70 O 0.6180(2) 0.3016(2) 0.6288(2) 0.0365(7) Uani 1 1 d . . . . .
O71 O 0.5433(2) 0.2220(3) 0.6878(3) 0.0562(10) Uani 1 1 d . . . . .
C80 C 0.6724(3) 0.1138(3) 0.5589(3) 0.0280(8) Uani 1 1 d . . . . .
C81 C 0.6440(4) 0.0226(3) 0.4673(3) 0.0573(14) Uani 1 1 d . . . . .
H81A H 0.6703 0.0402 0.4267 0.086 Uiso 1 1 calc R U . . .
H81B H 0.5707 -0.0145 0.4371 0.086 Uiso 1 1 calc R U . . .
H81C H 0.6726 -0.0171 0.4788 0.086 Uiso 1 1 calc R U . . .
O80 O 0.7250(2) 0.19241(19) 0.56948(18) 0.0333(6) Uani 1 1 d . . . . .
O81 O 0.6410(3) 0.1042(2) 0.6170(2) 0.0473(8) Uani 1 1 d . . . . .
C90 C 0.8759(3) 0.2665(3) 0.7916(3) 0.0267(8) Uani 1 1 d . . . . .
C91 C 0.9743(3) 0.2732(3) 0.8392(3) 0.0430(10) Uani 1 1 d . . . . .
H91A H 1.0271 0.3090 0.8258 0.065 Uiso 1 1 calc R U . . .
H91B H 0.9686 0.2078 0.8164 0.065 Uiso 1 1 calc R U . . .
H91C H 0.9914 0.3072 0.9066 0.065 Uiso 1 1 calc R U . . .
O90 O 0.8756(2) 0.3110(2) 0.7518(2) 0.0397(7) Uani 1 1 d . . . . .
O91 O 0.7997(2) 0.2172(3) 0.7962(3) 0.0719(13) Uani 1 1 d . . . . .
C100 C 1.6660(3) 0.6335(3) 0.5463(2) 0.0278(8) Uani 1 1 d . . . . .
C101 C 1.6307(4) 0.5524(4) 0.4466(3) 0.0602(15) Uani 1 1 d . . . . .
H10A H 1.5682 0.4986 0.4309 0.090 Uiso 1 1 calc R U . . .
H10B H 1.6822 0.5299 0.4390 0.090 Uiso 1 1 calc R U . . .
H10C H 1.6188 0.5761 0.4052 0.090 Uiso 1 1 calc R U . . .
O100 O 1.6016(2) 0.6567(2) 0.5712(2) 0.0465(8) Uani 1 1 d . . . . .
O101 O 1.7557(2) 0.6707(2) 0.59727(18) 0.0347(6) Uani 1 1 d . . . . .
C110 C 1.6642(3) 0.6261(3) 0.7523(3) 0.0267(8) Uani 1 1 d . . . . .
C111 C 1.6321(4) 0.5429(3) 0.7673(4) 0.0470(11) Uani 1 1 d . . . . .
H11B H 1.6175 0.4830 0.7108 0.070 Uiso 1 1 calc R U . . .
H11C H 1.5717 0.5359 0.7817 0.070 Uiso 1 1 calc R U . . .
H11D H 1.6861 0.5559 0.8193 0.070 Uiso 1 1 calc R U . . .
O110 O 1.6009(2) 0.6532(2) 0.7343(2) 0.0422(7) Uani 1 1 d . . . . .
O111 O 1.7520(2) 0.6603(2) 0.7567(2) 0.0430(7) Uani 1 1 d . . . . .
C120 C 1.7641(3) 0.8918(3) 0.8912(3) 0.0287(8) Uani 1 1 d . . . . .
C121 C 1.7943(4) 0.9712(4) 0.9910(3) 0.0542(13) Uani 1 1 d . . . . .
H12B H 1.8592 0.9830 1.0294 0.081 Uiso 1 1 calc R U . . .
H12C H 1.7434 0.9511 1.0146 0.081 Uiso 1 1 calc R U . . .
H12D H 1.8000 1.0308 0.9935 0.081 Uiso 1 1 calc R U . . .
O120 O 1.6758(2) 0.8562(2) 0.83822(18) 0.0335(6) Uani 1 1 d . . . . .
O121 O 1.8285(2) 0.8673(3) 0.8682(2) 0.0507(9) Uani 1 1 d . . . . .
C130 C 1.7701(3) 0.8987(3) 0.6851(3) 0.0274(8) Uani 1 1 d . . . . .
C131 C 1.8021(3) 0.9788(3) 0.6660(4) 0.0437(11) Uani 1 1 d . . . . .
H13A H 1.7443 0.9699 0.6204 0.066 Uiso 1 1 calc R U . . .
H13B H 1.8549 0.9771 0.6412 0.066 Uiso 1 1 calc R U . . .
H13C H 1.8279 1.0415 0.7239 0.066 Uiso 1 1 calc R U . . .
O130 O 1.6816(2) 0.8635(2) 0.6786(2) 0.0368(7) Uani 1 1 d . . . . .
O131 O 1.8347(2) 0.8734(2) 0.7074(2) 0.0407(7) Uani 1 1 d . . . . .
O300 O 2.1629(3) 0.6895(4) 0.9892(3) 0.0797(14) Uani 1 1 d . . . . .
O301 O 2.0152(7) 0.5263(7) 0.9300(5) 0.082(3) Uani 0.5 1 d . . P . .
O302 O 1.0052(9) 0.9261(9) 0.0314(9) 0.051(3) Uani 0.25 1 d . . P . .
O303 O 2.8686(10) 1.1451(11) 0.9247(9) 0.054(4) Uani 0.25 1 d . . P . .


_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 O70 2.027(3) . ?
Zn1 N1 2.029(3) . ?
Zn1 O90 2.043(3) . ?
Zn1 O60 2.046(3) . ?
Zn1 O80 2.050(3) . ?
Zn1 Zn2 2.9048(6) . ?
Zn2 O81 2.011(3) . ?
Zn2 O71 2.032(3) . ?
Zn2 O61 2.034(4) . ?
Zn2 N6 2.036(3) 1_345 ?
Zn2 O91 2.050(3) . ?
Zn3 O100 2.024(3) . ?
Zn3 N3 2.030(3) . ?
Zn3 O130 2.035(3) . ?
Zn3 O120 2.042(3) . ?
Zn3 O110 2.047(3) . ?
Zn3 Zn4 2.8967(6) . ?
Zn4 O111 2.015(3) . ?
Zn4 O131 2.032(3) . ?
Zn4 N4 2.045(3) . ?
Zn4 O121 2.054(3) . ?
Zn4 O101 2.066(3) . ?
N1 C1 1.336(5) . ?
N1 C5 1.338(5) . ?
N2 C10 1.337(4) . ?
N2 C6 1.347(4) . ?
N3 C15 1.340(5) . ?
N3 C11 1.346(5) . ?
N4 C27 1.336(5) . ?
N4 C31 1.339(5) . ?
N5 C36 1.338(4) . ?
N5 C32 1.344(4) . ?
N6 C37 1.331(5) . ?
N6 C41 1.335(5) . ?
N6 Zn2 2.036(3) 1_765 ?
C1 C2 1.380(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.394(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(5) . ?
C3 C6 1.493(5) . ?
C4 C5 1.379(5) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.394(5) . ?
C7 C8 1.393(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.399(5) . ?
C8 C16 1.480(5) . ?
C9 C10 1.387(5) . ?
C9 H9A 0.9500 . ?
C10 C13 1.491(5) . ?
C11 C12 1.378(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.385(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.392(5) . ?
C14 C15 1.381(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(5) . ?
C16 C21 1.403(5) . ?
C17 C18 1.396(6) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(7) . ?
C18 H18A 0.9500 . ?
C19 O1 1.370(5) . ?
C19 C20 1.378(7) . ?
C20 C21 1.367(6) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.371(6) . ?
C22 C23 1.566(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.545(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.571(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.549(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.380(5) . ?
C27 H27A 0.9500 . ?
C28 C29 1.382(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.395(5) . ?
C29 C32 1.500(4) . ?
C30 C31 1.374(5) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.394(5) . ?
C33 C34 1.394(5) . ?
C33 H33A 0.9500 . ?
C34 C35 1.398(5) . ?
C34 C42 1.488(5) . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9500 . ?
C36 C39 1.489(5) . ?
C37 C38 1.380(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.386(5) . ?
C38 H38A 0.9500 . ?
C39 C40 1.392(5) . ?
C40 C41 1.382(5) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C47 1.393(5) . ?
C42 C43 1.396(5) . ?
C43 C44 1.373(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.393(6) . ?
C44 H44A 0.9500 . ?
C45 O2 1.369(5) . ?
C45 C46 1.383(5) . ?
C46 C47 1.384(5) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
O2 C48 1.436(5) . ?
C48 C49 1.535(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.445(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.534(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.449(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C60 O60 1.217(5) . ?
C60 O61 1.243(6) . ?
C60 C61 1.510(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C70 O70 1.240(5) . ?
C70 O71 1.253(5) . ?
C70 C71 1.516(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C80 O80 1.243(5) . ?
C80 O81 1.244(5) . ?
C80 C81 1.515(6) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C90 O90 1.231(5) . ?
C90 O91 1.242(5) . ?
C90 C91 1.505(5) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C100 O101 1.244(5) . ?
C100 O100 1.247(5) . ?
C100 C101 1.510(6) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C110 O110 1.237(5) . ?
C110 O111 1.249(5) . ?
C110 C111 1.508(5) . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C120 O120 1.241(5) . ?
C120 O121 1.245(5) . ?
C120 C121 1.516(6) . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C121 H12D 0.9800 . ?
C130 O130 1.248(5) . ?
C130 O131 1.252(5) . ?
C130 C131 1.508(5) . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 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
O70 Zn1 N1 102.81(11) . . ?
O70 Zn1 O90 158.24(11) . . ?
N1 Zn1 O90 98.95(11) . . ?
O70 Zn1 O60 89.78(14) . . ?
N1 Zn1 O60 96.91(12) . . ?
O90 Zn1 O60 87.31(14) . . ?
O70 Zn1 O80 88.26(12) . . ?
N1 Zn1 O80 101.42(11) . . ?
O90 Zn1 O80 87.74(13) . . ?
O60 Zn1 O80 161.54(11) . . ?
O70 Zn1 Zn2 79.93(8) . . ?
N1 Zn1 Zn2 175.13(8) . . ?
O90 Zn1 Zn2 78.35(8) . . ?
O60 Zn1 Zn2 78.99(9) . . ?
O80 Zn1 Zn2 82.60(7) . . ?
O81 Zn2 O71 90.12(16) . . ?
O81 Zn2 O61 157.59(13) . . ?
O71 Zn2 O61 88.2(2) . . ?
O81 Zn2 N6 99.46(12) . 1_345 ?
O71 Zn2 N6 99.19(12) . 1_345 ?
O61 Zn2 N6 102.87(13) . 1_345 ?
O81 Zn2 O91 89.28(17) . . ?
O71 Zn2 O91 161.05(13) . . ?
O61 Zn2 O91 85.2(2) . . ?
N6 Zn2 O91 99.59(12) 1_345 . ?
O81 Zn2 Zn1 77.46(8) . . ?
O71 Zn2 Zn1 80.09(8) . . ?
O61 Zn2 Zn1 80.24(10) . . ?
N6 Zn2 Zn1 176.81(9) 1_345 . ?
O91 Zn2 Zn1 81.29(9) . . ?
O100 Zn3 N3 97.85(12) . . ?
O100 Zn3 O130 89.74(14) . . ?
N3 Zn3 O130 101.15(12) . . ?
O100 Zn3 O120 161.59(11) . . ?
N3 Zn3 O120 100.50(11) . . ?
O130 Zn3 O120 88.07(12) . . ?
O100 Zn3 O110 88.83(15) . . ?
N3 Zn3 O110 98.76(12) . . ?
O130 Zn3 O110 160.05(11) . . ?
O120 Zn3 O110 87.04(13) . . ?
O100 Zn3 Zn4 79.65(8) . . ?
N3 Zn3 Zn4 176.97(9) . . ?
O130 Zn3 Zn4 80.64(8) . . ?
O120 Zn3 Zn4 81.95(7) . . ?
O110 Zn3 Zn4 79.53(8) . . ?
O111 Zn4 O131 160.86(11) . . ?
O111 Zn4 N4 99.51(12) . . ?
O131 Zn4 N4 99.60(12) . . ?
O111 Zn4 O121 89.90(15) . . ?
O131 Zn4 O121 88.25(15) . . ?
N4 Zn4 O121 98.36(12) . . ?
O111 Zn4 O101 88.56(13) . . ?
O131 Zn4 O101 86.56(13) . . ?
N4 Zn4 O101 102.07(11) . . ?
O121 Zn4 O101 159.49(11) . . ?
O111 Zn4 Zn3 80.85(8) . . ?
O131 Zn4 Zn3 80.12(8) . . ?
N4 Zn4 Zn3 176.95(9) . . ?
O121 Zn4 Zn3 78.60(8) . . ?
O101 Zn4 Zn3 80.96(7) . . ?
C1 N1 C5 117.9(3) . . ?
C1 N1 Zn1 120.9(2) . . ?
C5 N1 Zn1 121.2(2) . . ?
C10 N2 C6 118.1(3) . . ?
C15 N3 C11 118.1(3) . . ?
C15 N3 Zn3 120.9(2) . . ?
C11 N3 Zn3 121.0(2) . . ?
C27 N4 C31 117.9(3) . . ?
C27 N4 Zn4 119.3(2) . . ?
C31 N4 Zn4 122.7(2) . . ?
C36 N5 C32 118.2(3) . . ?
C37 N6 C41 118.1(3) . . ?
C37 N6 Zn2 121.1(2) . 1_765 ?
C41 N6 Zn2 120.9(3) . 1_765 ?
N1 C1 C2 122.7(3) . . ?
N1 C1 H1A 118.6 . . ?
C2 C1 H1A 118.6 . . ?
C1 C2 C3 119.5(3) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 C6 123.1(3) . . ?
C2 C3 C6 119.4(3) . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 H5A 118.5 . . ?
C4 C5 H5A 118.5 . . ?
N2 C6 C7 122.6(3) . . ?
N2 C6 C3 115.0(3) . . ?
C7 C6 C3 122.4(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 117.1(3) . . ?
C7 C8 C16 122.4(3) . . ?
C9 C8 C16 120.5(3) . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N2 C10 C9 122.6(3) . . ?
N2 C10 C13 115.7(3) . . ?
C9 C10 C13 121.7(3) . . ?
N3 C11 C12 122.1(3) . . ?
N3 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C14 117.6(3) . . ?
C12 C13 C10 120.1(3) . . ?
C14 C13 C10 122.3(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
N3 C15 C14 122.8(3) . . ?
N3 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
C17 C16 C21 118.9(4) . . ?
C17 C16 C8 122.1(3) . . ?
C21 C16 C8 119.0(3) . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
O1 C19 C20 112.1(4) . . ?
O1 C19 C18 127.3(5) . . ?
C20 C19 C18 120.6(4) . . ?
C21 C20 C19 119.3(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C16 121.7(4) . . ?
C20 C21 H21A 119.2 . . ?
C16 C21 H21A 119.2 . . ?
C19 O1 C22 115.8(4) . . ?
O1 C22 C23 105.9(4) . . ?
O1 C22 H22A 110.6 . . ?
C23 C22 H22A 110.6 . . ?
O1 C22 H22B 110.6 . . ?
C23 C22 H22B 110.6 . . ?
H22A C22 H22B 108.7 . . ?
C24 C23 C22 113.7(4) . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23B 108.8 . . ?
C22 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 C25 113.7(4) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 110.9(5) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 122.6(3) . . ?
N4 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C28 C29 C30 117.6(3) . . ?
C28 C29 C32 119.8(3) . . ?
C30 C29 C32 122.6(3) . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30A 120.4 . . ?
C29 C30 H30A 120.4 . . ?
N4 C31 C30 123.0(3) . . ?
N4 C31 H31A 118.5 . . ?
C30 C31 H31A 118.5 . . ?
N5 C32 C33 122.6(3) . . ?
N5 C32 C29 114.1(3) . . ?
C33 C32 C29 123.3(3) . . ?
C32 C33 C34 119.4(3) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C33 C34 C35 117.4(3) . . ?
C33 C34 C42 121.8(3) . . ?
C35 C34 C42 120.8(3) . . ?
C36 C35 C34 119.7(3) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
N5 C36 C35 122.6(3) . . ?
N5 C36 C39 115.5(3) . . ?
C35 C36 C39 121.8(3) . . ?
N6 C37 C38 122.9(3) . . ?
N6 C37 H37A 118.5 . . ?
C38 C37 H37A 118.5 . . ?
C37 C38 C39 119.7(3) . . ?
C37 C38 H38A 120.2 . . ?
C39 C38 H38A 120.2 . . ?
C38 C39 C40 117.0(3) . . ?
C38 C39 C36 123.1(3) . . ?
C40 C39 C36 119.8(3) . . ?
C41 C40 C39 119.8(3) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
N6 C41 C40 122.5(3) . . ?
N6 C41 H41A 118.8 . . ?
C40 C41 H41A 118.8 . . ?
C47 C42 C43 117.6(3) . . ?
C47 C42 C34 121.4(3) . . ?
C43 C42 C34 120.9(3) . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43A 119.3 . . ?
C42 C43 H43A 119.3 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
O2 C45 C46 124.9(4) . . ?
O2 C45 C44 115.7(4) . . ?
C46 C45 C44 119.4(4) . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46A 120.1 . . ?
C47 C46 H46A 120.1 . . ?
C46 C47 C42 121.5(3) . . ?
C46 C47 H47A 119.3 . . ?
C42 C47 H47A 119.3 . . ?
C45 O2 C48 117.7(3) . . ?
O2 C48 C49 106.8(4) . . ?
O2 C48 H48A 110.4 . . ?
C49 C48 H48A 110.4 . . ?
O2 C48 H48B 110.4 . . ?
C49 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C50 C49 C48 114.3(4) . . ?
C50 C49 H49A 108.7 . . ?
C48 C49 H49A 108.7 . . ?
C50 C49 H49B 108.7 . . ?
C48 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
C49 C50 C51 115.9(5) . . ?
C49 C50 H50A 108.3 . . ?
C51 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
C51 C50 H50B 108.3 . . ?
H50A C50 H50B 107.4 . . ?
C52 C51 C50 116.2(5) . . ?
C52 C51 H51A 108.2 . . ?
C50 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C50 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O60 C60 O61 124.2(4) . . ?
O60 C60 C61 118.2(4) . . ?
O61 C60 C61 117.6(4) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 O60 Zn1 129.0(3) . . ?
C60 O61 Zn2 127.1(3) . . ?
O70 C70 O71 124.9(4) . . ?
O70 C70 C71 117.6(4) . . ?
O71 C70 C71 117.5(4) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 O70 Zn1 127.6(3) . . ?
C70 O71 Zn2 126.6(3) . . ?
O80 C80 O81 125.3(4) . . ?
O80 C80 C81 117.1(3) . . ?
O81 C80 C81 117.6(4) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 O80 Zn1 122.8(2) . . ?
C80 O81 Zn2 131.6(3) . . ?
O90 C90 O91 124.0(4) . . ?
O90 C90 C91 118.5(4) . . ?
O91 C90 C91 117.5(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 O90 Zn1 130.5(3) . . ?
C90 O91 Zn2 125.9(3) . . ?
O101 C100 O100 125.2(3) . . ?
O101 C100 C101 118.0(4) . . ?
O100 C100 C101 116.8(4) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 O100 Zn3 128.9(3) . . ?
C100 O101 Zn4 125.0(2) . . ?
O110 C110 O111 125.2(4) . . ?
O110 C110 C111 117.6(3) . . ?
O111 C110 C111 117.2(3) . . ?
C110 C111 H11B 109.5 . . ?
C110 C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C110 C111 H11D 109.5 . . ?
H11B C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C110 O110 Zn3 127.3(3) . . ?
C110 O111 Zn4 126.9(3) . . ?
O120 C120 O121 125.0(4) . . ?
O120 C120 C121 116.6(4) . . ?
O121 C120 C121 118.5(4) . . ?
C120 C121 H12B 109.5 . . ?
C120 C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C120 C121 H12D 109.5 . . ?
H12B C121 H12D 109.5 . . ?
H12C C121 H12D 109.5 . . ?
C120 O120 Zn3 125.3(2) . . ?
C120 O121 Zn4 129.1(3) . . ?
O130 C130 O131 124.9(4) . . ?
O130 C130 C131 117.5(4) . . ?
O131 C130 C131 117.5(3) . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C130 O130 Zn3 126.8(3) . . ?
C130 O131 Zn4 127.5(3) . . ?

_refine_diff_density_max         1.480
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.097


_database_code_depnum_ccdc_archive 'CCDC 1002437'
#######################################################################
#
#                 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_3t

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H78 N6 O10 Zn2'
_chemical_formula_sum            'C68 H78 N6 O10 Zn2'
_chemical_formula_weight         1270.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9315(7)
_cell_length_b                   11.2063(8)
_cell_length_c                   13.3817(9)
_cell_angle_alpha                96.615(3)
_cell_angle_beta                 102.460(3)
_cell_angle_gamma                99.944(3)
_cell_volume                     1556.69(18)
_cell_formula_units_Z            1
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9950
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      68.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.466
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28581
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.056
_diffrn_reflns_theta_max         68.305
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             5584
_reflns_number_gt                5065
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0429P)²+1.3281P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5584
_refine_ls_number_parameters     391
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.39326(2) 0.47003(2) 0.40880(2) 0.02157(9) Uani 1 1 d . . . . .
N1 N 0.25332(15) 0.42222(15) 0.27534(12) 0.0209(3) Uani 1 1 d . . . . .
N2 N -0.14090(14) 0.33989(14) -0.01380(12) 0.0194(3) Uani 1 1 d . . . . .
N3 N -0.61675(18) 0.3198(2) -0.07780(15) 0.0413(5) Uani 1 1 d . U . . .
C1 C 0.28905(19) 0.3956(2) 0.18730(15) 0.0282(4) Uani 1 1 d . . . . .
H1A H 0.3770 0.3961 0.1912 0.034 Uiso 1 1 calc R U . . .
C2 C 0.20486(18) 0.3676(2) 0.09127(15) 0.0266(4) Uani 1 1 d . . . . .
H2A H 0.2346 0.3486 0.0308 0.032 Uiso 1 1 calc R U . . .
C3 C 0.07572(17) 0.36725(16) 0.08345(14) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.03849(18) 0.39447(18) 0.17521(15) 0.0224(4) Uani 1 1 d . . . . .
H4A H -0.0487 0.3951 0.1736 0.027 Uiso 1 1 calc R U . . .
C5 C 0.12885(18) 0.42055(18) 0.26866(15) 0.0228(4) Uani 1 1 d . . . . .
H5A H 0.1017 0.4380 0.3306 0.027 Uiso 1 1 calc R U . . .
C6 C -0.01982(17) 0.33842(16) -0.01829(14) 0.0182(4) Uani 1 1 d . . . . .
C7 C 0.01602(17) 0.31184(17) -0.11104(14) 0.0195(4) Uani 1 1 d . . . . .
H7A H 0.1031 0.3124 -0.1107 0.023 Uiso 1 1 calc R U . . .
C8 C -0.07752(17) 0.28441(17) -0.20448(14) 0.0193(4) Uani 1 1 d . . . . .
C9 C -0.20332(17) 0.28587(17) -0.19870(14) 0.0202(4) Uani 1 1 d . . . . .
H9A H -0.2702 0.2671 -0.2602 0.024 Uiso 1 1 calc R U . . .
C10 C -0.23097(17) 0.31461(17) -0.10334(14) 0.0194(4) Uani 1 1 d . . . . .
C11 C -0.5192(2) 0.3256(3) 0.0048(2) 0.0583(7) Uani 1 1 d . U . . .
H11A H -0.5377 0.3294 0.0711 0.070 Uiso 1 1 calc R U . . .
C12 C -0.3943(2) 0.3262(3) -0.00016(18) 0.0476(6) Uani 1 1 d . U . . .
H12A H -0.3295 0.3327 0.0614 0.057 Uiso 1 1 calc R U . . .
C13 C -0.36442(18) 0.31745(18) -0.09499(15) 0.0225(4) Uani 1 1 d . U . . .
C14 C -0.4642(2) 0.3083(2) -0.18023(17) 0.0350(5) Uani 1 1 d . . . . .
H14A H -0.4490 0.3013 -0.2477 0.042 Uiso 1 1 calc R U . . .
C15 C -0.5862(2) 0.3094(2) -0.16766(17) 0.0344(5) Uani 1 1 d . . . . .
H15A H -0.6526 0.3020 -0.2283 0.041 Uiso 1 1 calc R U . . .
C16 C -0.04761(17) 0.25439(17) -0.30629(14) 0.0205(4) Uani 1 1 d . . . . .
C17 C -0.12919(19) 0.2731(2) -0.39675(15) 0.0267(4) Uani 1 1 d . . . . .
H17A H -0.2016 0.3076 -0.3920 0.032 Uiso 1 1 calc R U . . .
C18 C -0.1059(2) 0.2423(2) -0.49235(15) 0.0298(5) Uani 1 1 d . . . . .
H18A H -0.1619 0.2566 -0.5527 0.036 Uiso 1 1 calc R U . . .
C19 C -0.00111(19) 0.19038(19) -0.50181(15) 0.0250(4) Uani 1 1 d . . . . .
C20 C 0.08259(18) 0.17274(19) -0.41303(15) 0.0242(4) Uani 1 1 d . . . . .
H20A H 0.1555 0.1391 -0.4181 0.029 Uiso 1 1 calc R U . . .
C21 C 0.05836(17) 0.20487(18) -0.31657(14) 0.0216(4) Uani 1 1 d . . . . .
H21A H 0.1157 0.1927 -0.2561 0.026 Uiso 1 1 calc R U . . .
O1 O 0.00790(14) 0.15973(15) -0.60079(10) 0.0322(3) Uani 1 1 d . . . . .
C22 C 0.11784(18) 0.11513(19) -0.61986(15) 0.0252(4) Uani 1 1 d . . . . .
H22A H 0.1267 0.0405 -0.5882 0.030 Uiso 1 1 calc R U . . .
H22B H 0.1969 0.1783 -0.5909 0.030 Uiso 1 1 calc R U . . .
C23 C 0.09324(19) 0.08646(19) -0.73662(15) 0.0253(4) Uani 1 1 d . . . . .
H23A H 0.0669 0.1575 -0.7666 0.030 Uiso 1 1 calc R U . . .
H23B H 0.0209 0.0153 -0.7621 0.030 Uiso 1 1 calc R U . . .
C24 C 0.20719(19) 0.05778(19) -0.77602(15) 0.0258(4) Uani 1 1 d . . . . .
H24A H 0.2356 -0.0122 -0.7456 0.031 Uiso 1 1 calc R U . . .
H24B H 0.2791 0.1297 -0.7539 0.031 Uiso 1 1 calc R U . . .
C25 C 0.1716(2) 0.02616(19) -0.89426(15) 0.0270(4) Uani 1 1 d . . . . .
H25A H 0.1071 -0.0516 -0.9146 0.032 Uiso 1 1 calc R U . . .
H25B H 0.1308 0.0912 -0.9231 0.032 Uiso 1 1 calc R U . . .
C26 C 0.2824(2) 0.0125(2) -0.94331(15) 0.0287(4) Uani 1 1 d . . . . .
H26A H 0.3233 -0.0530 -0.9156 0.034 Uiso 1 1 calc R U . . .
H26B H 0.3470 0.0901 -0.9240 0.034 Uiso 1 1 calc R U . . .
C27 C 0.2397(2) -0.0190(2) -1.06115(16) 0.0328(5) Uani 1 1 d . . . . .
H27A H 0.1745 -0.0963 -1.0799 0.039 Uiso 1 1 calc R U . . .
H27B H 0.1987 0.0466 -1.0884 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3480(2) -0.0340(2) -1.11352(16) 0.0347(5) Uani 1 1 d . . . . .
H28A H 0.3908 -0.0980 -1.0850 0.042 Uiso 1 1 calc R U . . .
H28B H 0.4120 0.0440 -1.0969 0.042 Uiso 1 1 calc R U . . .
C29 C 0.3024(2) -0.0694(3) -1.23106(17) 0.0446(6) Uani 1 1 d . . . . .
H29A H 0.2329 -0.1433 -1.2478 0.053 Uiso 1 1 calc R U . . .
H29B H 0.2668 -0.0019 -1.2603 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4091(3) -0.0953(3) -1.28188(19) 0.0520(7) Uani 1 1 d . . . . .
H30A H 0.4795 -0.0234 -1.2637 0.078 Uiso 1 1 calc R U . . .
H30B H 0.3761 -0.1130 -1.3573 0.078 Uiso 1 1 calc R U . . .
H30C H 0.4403 -0.1661 -1.2573 0.078 Uiso 1 1 calc R U . . .
O40 O 0.42855(14) 0.65570(13) 0.41445(11) 0.0302(3) Uani 1 1 d . . . . .
O41 O 0.58990(16) 0.69734(14) 0.55380(13) 0.0415(4) Uani 1 1 d . . . . .
C40 C 0.51723(18) 0.72760(19) 0.48040(15) 0.0248(4) Uani 1 1 d . . . . .
C41 C 0.5390(3) 0.8612(2) 0.4690(2) 0.0431(6) Uani 1 1 d . . . . .
H41A H 0.5820 0.9112 0.5365 0.065 Uiso 1 1 calc R U . . .
H41B H 0.4565 0.8838 0.4433 0.065 Uiso 1 1 calc R U . . .
H41C H 0.5925 0.8755 0.4198 0.065 Uiso 1 1 calc R U . . .
O50 O 0.55153(13) 0.46935(16) 0.34731(11) 0.0350(4) Uani 1 1 d . . . . .
O51 O 0.71331(14) 0.50897(18) 0.48636(11) 0.0397(4) Uani 1 1 d . . . . .
C50 C 0.66741(18) 0.48405(18) 0.39073(15) 0.0238(4) Uani 1 1 d . . . . .
C51 C 0.7602(2) 0.4706(2) 0.32283(17) 0.0336(5) Uani 1 1 d . . . . .
H51A H 0.8434 0.5241 0.3563 0.050 Uiso 1 1 calc R U . . .
H51B H 0.7270 0.4939 0.2554 0.050 Uiso 1 1 calc R U . . .
H51C H 0.7704 0.3852 0.3129 0.050 Uiso 1 1 calc R U . . .


_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 O41 2.0244(16) 2_666 ?
Zn1 O51 2.0259(15) 2_666 ?
Zn1 N1 2.0334(15) . ?
Zn1 O40 2.0390(15) . ?
Zn1 O50 2.0707(14) . ?
Zn1 Zn1 2.9116(5) 2_666 ?
N1 C1 1.337(3) . ?
N1 C5 1.341(2) . ?
N2 C6 1.341(2) . ?
N2 C10 1.342(2) . ?
N3 C15 1.314(3) . ?
N3 C11 1.346(3) . ?
C1 C2 1.376(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(3) . ?
C3 C6 1.489(3) . ?
C4 C5 1.381(3) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.396(3) . ?
C7 C8 1.398(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(3) . ?
C8 C16 1.484(3) . ?
C9 C10 1.389(3) . ?
C9 H9A 0.9500 . ?
C10 C13 1.492(2) . ?
C11 C12 1.381(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.374(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(3) . ?
C14 C15 1.381(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.394(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.375(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(3) . ?
C18 H18A 0.9500 . ?
C19 O1 1.358(2) . ?
C19 C20 1.391(3) . ?
C20 C21 1.393(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.439(2) . ?
C22 C23 1.513(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.525(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.523(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.526(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.523(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O40 C40 1.251(3) . ?
O41 C40 1.243(2) . ?
O41 Zn1 2.0243(16) 2_666 ?
C40 C41 1.505(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O50 C50 1.248(2) . ?
O51 C50 1.249(3) . ?
O51 Zn1 2.0260(15) 2_666 ?
C50 C51 1.516(3) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
O41 Zn1 O51 89.71(8) 2_666 2_666 ?
O41 Zn1 N1 100.75(6) 2_666 . ?
O51 Zn1 N1 100.43(6) 2_666 . ?
O41 Zn1 O40 160.18(6) 2_666 . ?
O51 Zn1 O40 88.43(7) 2_666 . ?
N1 Zn1 O40 98.99(6) . . ?
O41 Zn1 O50 87.94(7) 2_666 . ?
O51 Zn1 O50 160.34(6) 2_666 . ?
N1 Zn1 O50 99.19(6) . . ?
O40 Zn1 O50 87.21(7) . . ?
O41 Zn1 Zn1 77.60(4) 2_666 2_666 ?
O51 Zn1 Zn1 83.81(4) 2_666 2_666 ?
N1 Zn1 Zn1 175.49(5) . 2_666 ?
O40 Zn1 Zn1 82.58(4) . 2_666 ?
O50 Zn1 Zn1 76.62(4) . 2_666 ?
C1 N1 C5 117.70(16) . . ?
C1 N1 Zn1 117.41(13) . . ?
C5 N1 Zn1 124.83(13) . . ?
C6 N2 C10 117.81(16) . . ?
C15 N3 C11 114.77(19) . . ?
N1 C1 C2 123.28(18) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 119.43(18) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C2 C3 C4 117.26(17) . . ?
C2 C3 C6 121.92(17) . . ?
C4 C3 C6 120.82(16) . . ?
C5 C4 C3 119.74(17) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 122.58(17) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
N2 C6 C7 123.12(16) . . ?
N2 C6 C3 115.32(16) . . ?
C7 C6 C3 121.55(16) . . ?
C6 C7 C8 119.34(16) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C9 C8 C7 116.97(17) . . ?
C9 C8 C16 120.30(16) . . ?
C7 C8 C16 122.73(16) . . ?
C10 C9 C8 120.19(16) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
N2 C10 C9 122.57(16) . . ?
N2 C10 C13 116.12(16) . . ?
C9 C10 C13 121.30(16) . . ?
N3 C11 C12 124.6(2) . . ?
N3 C11 H11A 117.7 . . ?
C12 C11 H11A 117.7 . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 116.44(19) . . ?
C12 C13 C10 120.77(18) . . ?
C14 C13 C10 122.77(18) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
N3 C15 C14 124.6(2) . . ?
N3 C15 H15A 117.7 . . ?
C14 C15 H15A 117.7 . . ?
C21 C16 C17 117.74(17) . . ?
C21 C16 C8 122.45(16) . . ?
C17 C16 C8 119.80(17) . . ?
C18 C17 C16 120.93(18) . . ?
C18 C17 H17A 119.5 . . ?
C16 C17 H17A 119.5 . . ?
C17 C18 C19 120.78(18) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
O1 C19 C20 125.79(18) . . ?
O1 C19 C18 114.80(17) . . ?
C20 C19 C18 119.40(18) . . ?
C19 C20 C21 119.27(17) . . ?
C19 C20 H20A 120.4 . . ?
C21 C20 H20A 120.4 . . ?
C20 C21 C16 121.84(17) . . ?
C20 C21 H21A 119.1 . . ?
C16 C21 H21A 119.1 . . ?
C19 O1 C22 119.77(15) . . ?
O1 C22 C23 105.19(15) . . ?
O1 C22 H22A 110.7 . . ?
C23 C22 H22A 110.7 . . ?
O1 C22 H22B 110.7 . . ?
C23 C22 H22B 110.7 . . ?
H22A C22 H22B 108.8 . . ?
C22 C23 C24 114.59(17) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C23 C24 C25 110.60(17) . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 115.21(17) . . ?
C26 C25 H25A 108.5 . . ?
C24 C25 H25A 108.5 . . ?
C26 C25 H25B 108.5 . . ?
C24 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 112.28(17) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
C28 C27 C26 114.00(18) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C29 113.03(19) . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C30 C29 C28 112.7(2) . . ?
C30 C29 H29A 109.1 . . ?
C28 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
C28 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
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 . . ?
C40 O40 Zn1 123.49(13) . . ?
C40 O41 Zn1 130.96(14) . 2_666 ?
O41 C40 O40 125.2(2) . . ?
O41 C40 C41 117.35(19) . . ?
O40 C40 C41 117.42(18) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C50 O50 Zn1 130.81(13) . . ?
C50 O51 Zn1 123.66(13) . 2_666 ?
O50 C50 O51 125.00(19) . . ?
O50 C50 C51 117.91(18) . . ?
O51 C50 C51 117.09(18) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

_refine_diff_density_max         0.955
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.057

_database_code_depnum_ccdc_archive 'CCDC 1002438'
#######################################################################
#
#                 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_jmk56

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H27 N3 O'
_chemical_formula_sum            'C27 H27 N3 O'
_chemical_formula_weight         409.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0691(8)
_cell_length_b                   10.7273(9)
_cell_length_c                   11.9802(9)
_cell_angle_alpha                93.200(3)
_cell_angle_beta                 106.786(3)
_cell_angle_gamma                117.792(3)
_cell_volume                     1067.91(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      3.95
_cell_measurement_theta_max      68.04

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20505
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.955
_diffrn_reflns_theta_max         68.194
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3824
_reflns_number_gt                3549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.0459P)²+0.2945P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3824
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0916
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.37395(12) -0.48241(10) 0.34427(8) 0.0267(2) Uani 1 1 d . . . . .
N2 N 0.36757(10) -0.03062(9) 0.26076(8) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.53016(12) 0.32427(11) 0.00231(8) 0.0281(2) Uani 1 1 d . . . . .
C1 C 0.36917(13) -0.42021(12) 0.25061(10) 0.0255(2) Uani 1 1 d . . . . .
H1A H 0.3787 -0.4611 0.1830 0.031 Uiso 1 1 calc R U . . .
C2 C 0.35122(13) -0.30015(12) 0.24603(10) 0.0234(2) Uani 1 1 d . . . . .
H2A H 0.3496 -0.2604 0.1771 0.028 Uiso 1 1 calc R U . . .
C3 C 0.33557(12) -0.23796(11) 0.34273(9) 0.0207(2) Uani 1 1 d . . . . .
C4 C 0.33938(13) -0.30223(12) 0.44054(9) 0.0238(2) Uani 1 1 d . . . . .
H4A H 0.3282 -0.2647 0.5088 0.029 Uiso 1 1 calc R U . . .
C5 C 0.35966(14) -0.42122(12) 0.43733(10) 0.0260(2) Uani 1 1 d . . . . .
H5A H 0.3637 -0.4622 0.5056 0.031 Uiso 1 1 calc R U . . .
C6 C 0.32241(12) -0.10509(11) 0.34226(9) 0.0205(2) Uani 1 1 d . . . . .
C7 C 0.26991(12) -0.06071(11) 0.42344(9) 0.0216(2) Uani 1 1 d . . . . .
H7A H 0.2361 -0.1185 0.4779 0.026 Uiso 1 1 calc R U . . .
C8 C 0.26645(12) 0.06776(11) 0.42568(9) 0.0212(2) Uani 1 1 d . . . . .
C9 C 0.31205(12) 0.14389(11) 0.33962(9) 0.0219(2) Uani 1 1 d . . . . .
H9A H 0.3093 0.2309 0.3354 0.026 Uiso 1 1 calc R U . . .
C10 C 0.36144(12) 0.09194(11) 0.26027(9) 0.0212(2) Uani 1 1 d . . . . .
C11 C 0.47300(14) 0.18169(12) -0.01106(10) 0.0266(2) Uani 1 1 d . . . . .
H11A H 0.4704 0.1314 -0.0802 0.032 Uiso 1 1 calc R U . . .
C12 C 0.41753(13) 0.10310(12) 0.06931(10) 0.0247(2) Uani 1 1 d . . . . .
H12A H 0.3800 0.0023 0.0556 0.030 Uiso 1 1 calc R U . . .
C13 C 0.41710(12) 0.17310(12) 0.17067(9) 0.0218(2) Uani 1 1 d . . . . .
C14 C 0.47464(13) 0.32122(12) 0.18497(10) 0.0238(2) Uani 1 1 d . . . . .
H14A H 0.4760 0.3740 0.2521 0.029 Uiso 1 1 calc R U . . .
C15 C 0.52992(13) 0.39069(12) 0.10009(10) 0.0263(2) Uani 1 1 d . . . . .
H15A H 0.5702 0.4919 0.1122 0.032 Uiso 1 1 calc R U . . .
C16 C 0.22253(12) 0.12289(11) 0.51721(9) 0.0216(2) Uani 1 1 d . . . . .
C17 C 0.19014(14) 0.23587(12) 0.50687(10) 0.0268(2) Uani 1 1 d . . . . .
H17A H 0.1941 0.2767 0.4387 0.032 Uiso 1 1 calc R U . . .
C18 C 0.15252(14) 0.28979(12) 0.59281(10) 0.0279(3) Uani 1 1 d . . . . .
H18A H 0.1314 0.3669 0.5833 0.034 Uiso 1 1 calc R U . . .
C19 C 0.14545(12) 0.23166(12) 0.69344(10) 0.0235(2) Uani 1 1 d . . . . .
C20 C 0.17658(14) 0.11902(13) 0.70561(10) 0.0271(2) Uani 1 1 d . . . . .
H20A H 0.1713 0.0776 0.7734 0.032 Uiso 1 1 calc R U . . .
C21 C 0.21538(14) 0.06711(12) 0.61878(10) 0.0268(2) Uani 1 1 d . . . . .
H21A H 0.2379 -0.0091 0.6289 0.032 Uiso 1 1 calc R U . . .
O1 O 0.10790(10) 0.29217(8) 0.77337(7) 0.02724(19) Uani 1 1 d . . . . .
C22 C 0.08625(14) 0.22774(12) 0.87334(10) 0.0264(3) Uani 1 1 d . . . . .
H22A H 0.1870 0.2330 0.9230 0.032 Uiso 1 1 calc R U . . .
H22B H 0.0004 0.1248 0.8449 0.032 Uiso 1 1 calc R U . . .
C23 C 0.04065(14) 0.31021(12) 0.94569(10) 0.0268(2) Uani 1 1 d . . . . .
H23A H -0.0548 0.3112 0.8932 0.032 Uiso 1 1 calc R U . . .
H23B H 0.1300 0.4116 0.9772 0.032 Uiso 1 1 calc R U . . .
C24 C 0.00339(14) 0.24362(13) 1.04960(10) 0.0278(3) Uani 1 1 d . . . . .
H24A H -0.0799 0.1401 1.0183 0.033 Uiso 1 1 calc R U . . .
H24B H 0.1014 0.2492 1.1049 0.033 Uiso 1 1 calc R U . . .
C25 C -0.05502(14) 0.31799(13) 1.11888(10) 0.0271(3) Uani 1 1 d . . . . .
H25A H 0.0304 0.4204 1.1531 0.033 Uiso 1 1 calc R U . . .
H25B H -0.1500 0.3164 1.0627 0.033 Uiso 1 1 calc R U . . .
C26 C -0.09952(16) 0.24854(15) 1.21929(11) 0.0352(3) Uani 1 1 d . . . . .
H26A H -0.0142 0.2297 1.2649 0.042 Uiso 1 1 calc R U . . .
H26B H -0.2005 0.1543 1.1842 0.042 Uiso 1 1 calc R U . . .
C27 C -0.12163(17) 0.34107(16) 1.30479(12) 0.0409(3) Uani 1 1 d . . . . .
H27A H -0.0209 0.4332 1.3423 0.061 Uiso 1 1 calc R U . . .
H27B H -0.1516 0.2902 1.3667 0.061 Uiso 1 1 calc R U . . .
H27C H -0.2067 0.3595 1.2605 0.061 Uiso 1 1 calc R U . . .


_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
N1 C1 1.3375(14) . ?
N1 C5 1.3393(14) . ?
N2 C6 1.3428(13) . ?
N2 C10 1.3449(14) . ?
N3 C15 1.3379(15) . ?
N3 C11 1.3397(15) . ?
C1 C2 1.3833(15) . ?
C1 H1A 0.9500 . ?
C2 C3 1.3889(15) . ?
C2 H2A 0.9500 . ?
C3 C4 1.3924(15) . ?
C3 C6 1.4920(14) . ?
C4 C5 1.3836(16) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.3898(15) . ?
C7 C8 1.3938(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3994(15) . ?
C8 C16 1.4830(14) . ?
C9 C10 1.3907(15) . ?
C9 H9A 0.9500 . ?
C10 C13 1.4903(14) . ?
C11 C12 1.3827(15) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3938(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3941(15) . ?
C14 C15 1.3872(15) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.3913(15) . ?
C16 C17 1.3974(16) . ?
C17 C18 1.3787(16) . ?
C17 H17A 0.9500 . ?
C18 C19 1.3926(16) . ?
C18 H18A 0.9500 . ?
C19 O1 1.3601(13) . ?
C19 C20 1.3878(16) . ?
C20 C21 1.3848(15) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.4361(13) . ?
C22 C23 1.5059(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5230(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5222(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.5175(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.5193(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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
C1 N1 C5 115.75(9) . . ?
C6 N2 C10 117.28(9) . . ?
C15 N3 C11 116.00(9) . . ?
N1 C1 C2 124.13(10) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 119.69(10) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 116.74(10) . . ?
C2 C3 C6 120.88(9) . . ?
C4 C3 C6 122.33(9) . . ?
C5 C4 C3 119.36(10) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
N1 C5 C4 124.32(10) . . ?
N1 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
N2 C6 C7 122.69(9) . . ?
N2 C6 C3 115.81(9) . . ?
C7 C6 C3 121.49(9) . . ?
C6 C7 C8 120.61(9) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 H7A 119.7 . . ?
C7 C8 C9 116.30(10) . . ?
C7 C8 C16 121.59(9) . . ?
C9 C8 C16 122.07(9) . . ?
C10 C9 C8 119.85(10) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
N2 C10 C9 123.23(10) . . ?
N2 C10 C13 115.37(9) . . ?
C9 C10 C13 121.36(9) . . ?
N3 C11 C12 124.19(10) . . ?
N3 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 119.41(10) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C12 C13 C14 116.97(10) . . ?
C12 C13 C10 120.63(9) . . ?
C14 C13 C10 122.38(9) . . ?
C15 C14 C13 119.23(10) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
N3 C15 C14 124.20(10) . . ?
N3 C15 H15A 117.9 . . ?
C14 C15 H15A 117.9 . . ?
C21 C16 C17 116.82(10) . . ?
C21 C16 C8 121.68(10) . . ?
C17 C16 C8 121.49(10) . . ?
C18 C17 C16 121.86(10) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C19 120.22(10) . . ?
C17 C18 H18A 119.9 . . ?
C19 C18 H18A 119.9 . . ?
O1 C19 C20 124.99(10) . . ?
O1 C19 C18 115.96(10) . . ?
C20 C19 C18 119.04(10) . . ?
C21 C20 C19 119.87(10) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C20 C21 C16 122.18(10) . . ?
C20 C21 H21A 118.9 . . ?
C16 C21 H21A 118.9 . . ?
C19 O1 C22 117.75(8) . . ?
O1 C22 C23 107.67(9) . . ?
O1 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O1 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C22 C23 C24 111.84(9) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 113.02(9) . . ?
C25 C24 H24A 109.0 . . ?
C23 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C23 C24 H24B 109.0 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 113.54(10) . . ?
C26 C25 H25A 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 113.20(11) . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
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 . . ?

_refine_diff_density_max         0.223
_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.032

_database_code_depnum_ccdc_archive 'CCDC 1002439'
#######################################################################
#
#                 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_jmkhex2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H39 N3 O9 Zn2, C2 H4 O2'
_chemical_formula_sum            'C37 H43 N3 O11 Zn2'
_chemical_formula_weight         836.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   8.0908(9)
_cell_length_b                   29.735(3)
_cell_length_c                   16.6368(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.076(9)
_cell_angle_gamma                90
_cell_volume                     3952.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    1598
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      65.36

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.004
_shelx_estimated_absorpt_T_min   0.840
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25130
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_av_R_equivalents  0.1318
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.010
_diffrn_reflns_theta_max         68.535
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             7029
_reflns_number_gt                4459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 w=1/[σ²(Fo²)+(0.1203P)²+32.8947P] 
 where P=(Fo²+2Fc²)/3 
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7029
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1554
_refine_ls_R_factor_gt           0.1061
_refine_ls_wR_factor_ref         0.3108
_refine_ls_wR_factor_gt          0.2826
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn -0.00772(17) 0.66964(4) 0.79107(8) 0.0336(4) Uani 1 1 d . . . . .
Zn2 Zn 0.08266(17) 0.75031(4) 0.70651(8) 0.0344(4) Uani 1 1 d . . . . .
N1 N -0.0778(10) 0.6169(2) 0.8547(5) 0.0298(17) Uani 1 1 d . . . . .
N2 N -0.1976(9) 0.4629(2) 0.9443(5) 0.0274(17) Uani 1 1 d . . . . .
N3 N -0.1420(10) 0.3059(2) 0.8532(5) 0.0300(17) Uani 1 1 d . . . . .
C1 C -0.1490(11) 0.6215(3) 0.9226(6) 0.028(2) Uani 1 1 d . . . . .
H1A H -0.1662 0.6512 0.9410 0.033 Uiso 1 1 calc R U . . .
C2 C -0.1979(12) 0.5864(3) 0.9663(6) 0.033(2) Uani 1 1 d . . . . .
H2A H -0.2470 0.5915 1.0137 0.039 Uiso 1 1 calc R U . . .
C3 C -0.1732(12) 0.5423(3) 0.9390(6) 0.029(2) Uani 1 1 d . . . . .
C4 C -0.1032(12) 0.5373(3) 0.8683(6) 0.030(2) Uani 1 1 d . . . . .
H4A H -0.0880 0.5082 0.8473 0.035 Uiso 1 1 calc R U . . .
C5 C -0.0558(12) 0.5749(3) 0.8290(6) 0.034(2) Uani 1 1 d . . . . .
H5A H -0.0055 0.5709 0.7816 0.040 Uiso 1 1 calc R U . . .
C6 C -0.2274(10) 0.5021(3) 0.9821(6) 0.0235(18) Uani 1 1 d . . . . .
C7 C -0.2930(12) 0.5047(3) 1.0530(6) 0.028(2) Uani 1 1 d . . . . .
H7A H -0.3036 0.5331 1.0781 0.034 Uiso 1 1 calc R U . . .
C8 C -0.3444(12) 0.4654(3) 1.0882(6) 0.028(2) Uani 1 1 d . . . . .
C9 C -0.3245(12) 0.4250(3) 1.0481(6) 0.029(2) Uani 1 1 d . . . . .
H9A H -0.3628 0.3975 1.0678 0.035 Uiso 1 1 calc R U . . .
C10 C -0.2474(11) 0.4255(3) 0.9785(6) 0.0264(19) Uani 1 1 d . . . . .
C11 C -0.1494(14) 0.3466(3) 0.8169(7) 0.041(3) Uani 1 1 d . . . . .
H11A H -0.1301 0.3485 0.7622 0.050 Uiso 1 1 calc R U . . .
C12 C -0.1834(14) 0.3849(3) 0.8559(6) 0.037(2) Uani 1 1 d . . . . .
H12A H -0.1832 0.4130 0.8288 0.045 Uiso 1 1 calc R U . . .
C13 C -0.2177(12) 0.3833(3) 0.9332(6) 0.031(2) Uani 1 1 d . . . . .
C14 C -0.2164(13) 0.3411(3) 0.9727(6) 0.033(2) Uani 1 1 d . . . . .
H14A H -0.2415 0.3381 1.0263 0.039 Uiso 1 1 calc R U . . .
C15 C -0.1768(12) 0.3046(3) 0.9289(6) 0.031(2) Uani 1 1 d . . . . .
H15A H -0.1739 0.2761 0.9546 0.037 Uiso 1 1 calc R U . . .
C16 C -0.4209(12) 0.4651(3) 1.1632(6) 0.028(2) Uani 1 1 d . . . . .
C17 C -0.4390(12) 0.4260(3) 1.2060(6) 0.031(2) Uani 1 1 d . . . . .
H17A H -0.3940 0.3989 1.1883 0.037 Uiso 1 1 calc R U . . .
C18 C -0.5192(13) 0.4244(3) 1.2732(6) 0.036(2) Uani 1 1 d . . . . .
H18A H -0.5291 0.3968 1.3006 0.043 Uiso 1 1 calc R U . . .
C19 C -0.5857(14) 0.4638(3) 1.3005(6) 0.036(2) Uani 1 1 d . . . . .
C20 C -0.5674(13) 0.5035(3) 1.2602(6) 0.033(2) Uani 1 1 d . . . . .
H20A H -0.6110 0.5304 1.2792 0.040 Uiso 1 1 calc R U . . .
C21 C -0.4873(12) 0.5051(3) 1.1927(6) 0.032(2) Uani 1 1 d . . . . .
H21A H -0.4765 0.5329 1.1660 0.038 Uiso 1 1 calc R U . . .
O1 O -0.6729(10) 0.4654(2) 1.3647(5) 0.0416(18) Uani 1 1 d . . . . .
C22 C -0.6859(14) 0.4245(3) 1.4093(6) 0.039(2) Uani 1 1 d . . . . .
H22A H -0.5729 0.4133 1.4321 0.047 Uiso 1 1 calc R U . . .
H22B H -0.7437 0.4011 1.3729 0.047 Uiso 1 1 calc R U . . .
C23 C -0.7841(14) 0.4347(3) 1.4770(6) 0.039(2) Uani 1 1 d . . . . .
H23A H -0.8983 0.4441 1.4523 0.047 Uiso 1 1 calc R U . . .
H23B H -0.7948 0.4066 1.5077 0.047 Uiso 1 1 calc R U . . .
C24 C -0.7119(16) 0.4705(4) 1.5365(7) 0.047(3) Uani 1 1 d . . . . .
H24A H -0.6993 0.4986 1.5062 0.056 Uiso 1 1 calc R U . . .
H24B H -0.5989 0.4610 1.5627 0.056 Uiso 1 1 calc R U . . .
C25 C -0.8179(15) 0.4802(4) 1.6025(7) 0.046(3) Uani 1 1 d . . . . .
H25A H -0.7686 0.5062 1.6350 0.056 Uiso 1 1 calc R U . . .
H25B H -0.9314 0.4891 1.5760 0.056 Uiso 1 1 calc R U . . .
C26 C -0.8345(16) 0.4413(4) 1.6602(7) 0.049(3) Uani 1 1 d . . . . .
H26A H -0.7214 0.4310 1.6847 0.059 Uiso 1 1 calc R U . . .
H26B H -0.8919 0.4160 1.6289 0.059 Uiso 1 1 calc R U . . .
C27 C -0.9319(16) 0.4544(5) 1.7278(9) 0.065(4) Uani 1 1 d . . . . .
H27A H -0.8798 0.4807 1.7567 0.097 Uiso 1 1 calc R U . . .
H27B H -0.9310 0.4292 1.7660 0.097 Uiso 1 1 calc R U . . .
H27C H -1.0477 0.4615 1.7043 0.097 Uiso 1 1 calc R U . . .
C30 C 0.1233(13) 0.6576(3) 0.6384(7) 0.036(2) Uani 1 1 d . . . . .
C31 C 0.1835(14) 0.6301(4) 0.5734(7) 0.044(3) Uani 1 1 d . . . . .
H31A H 0.0990 0.6305 0.5242 0.065 Uiso 1 1 calc R U . . .
H31B H 0.2027 0.5991 0.5924 0.065 Uiso 1 1 calc R U . . .
H31C H 0.2884 0.6429 0.5609 0.065 Uiso 1 1 calc R U . . .
O30 O 0.0684(10) 0.6377(2) 0.6954(5) 0.0452(19) Uani 1 1 d . . . . .
O31 O 0.1295(10) 0.7002(2) 0.6320(5) 0.0426(18) Uani 1 1 d . . . . .
C40 C 0.3421(12) 0.7073(3) 0.8243(6) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.5178(14) 0.7050(4) 0.8706(8) 0.049(3) Uani 1 1 d . . . . .
H41A H 0.5182 0.6873 0.9203 0.073 Uiso 1 1 calc R U . . .
H41B H 0.5579 0.7355 0.8851 0.073 Uiso 1 1 calc R U . . .
H41C H 0.5913 0.6907 0.8366 0.073 Uiso 1 1 calc R U . . .
O40 O 0.2429(9) 0.6773(2) 0.8367(5) 0.0409(17) Uani 1 1 d . . . . .
O41 O 0.3102(10) 0.7393(2) 0.7753(5) 0.051(2) Uani 1 1 d . . . . .
C50 C -0.0473(13) 0.7601(3) 0.8619(6) 0.035(2) Uani 1 1 d . . . . .
C51 C -0.0994(15) 0.7892(3) 0.9296(7) 0.043(3) Uani 1 1 d . . . . .
H51A H -0.1195 0.7699 0.9749 0.065 Uiso 1 1 calc R U . . .
H51B H -0.2021 0.8056 0.9085 0.065 Uiso 1 1 calc R U . . .
H51C H -0.0099 0.8106 0.9489 0.065 Uiso 1 1 calc R U . . .
O50 O -0.0610(9) 0.7189(2) 0.8685(5) 0.0417(17) Uani 1 1 d . . . . .
O51 O 0.0011(10) 0.7803(2) 0.8039(5) 0.0450(19) Uani 1 1 d . . . . .
C60 C -0.2674(13) 0.7148(3) 0.6629(7) 0.036(2) Uani 1 1 d . . . . .
C61 C -0.4363(15) 0.7130(4) 0.6133(8) 0.055(3) Uani 1 1 d . . . . .
H61A H -0.4558 0.6830 0.5895 0.083 Uiso 1 1 calc R U . . .
H61B H -0.4439 0.7354 0.5696 0.083 Uiso 1 1 calc R U . . .
H61C H -0.5208 0.7195 0.6479 0.083 Uiso 1 1 calc R U . . .
O60 O -0.2258(9) 0.6838(2) 0.7142(5) 0.0449(18) Uani 1 1 d . . . . .
O61 O -0.1664(9) 0.7466(2) 0.6521(5) 0.0418(17) Uani 1 1 d . . . . .
C100 C -0.6508(13) 0.3522(4) 0.8557(8) 0.047(3) Uani 1 1 d . . . . .
C101 C -0.6183(16) 0.3300(4) 0.7769(8) 0.054(3) Uani 1 1 d . . . . .
H10A H -0.5739 0.3524 0.7428 0.081 Uiso 1 1 calc R U . . .
H10B H -0.7233 0.3178 0.7477 0.081 Uiso 1 1 calc R U . . .
H10C H -0.5369 0.3057 0.7897 0.081 Uiso 1 1 calc R U . . .
O100 O -0.7205(11) 0.3267(3) 0.9076(5) 0.051(2) Uani 1 1 d . . . . .
H100 H -0.7470 0.3016 0.8861 0.077 Uiso 1 1 calc R U . . .
O101 O -0.6145(11) 0.3904(2) 0.8731(6) 0.058(2) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.024(7) . ?
Zn1 O30 2.031(7) . ?
Zn1 O50 2.042(7) . ?
Zn1 O60 2.053(8) . ?
Zn1 O40 2.062(7) . ?
Zn1 Zn2 2.9311(17) . ?
Zn2 O31 2.013(7) . ?
Zn2 N3 2.026(7) 2_556 ?
Zn2 O41 2.035(8) . ?
Zn2 O51 2.048(7) . ?
Zn2 O61 2.078(7) . ?
N1 C5 1.339(12) . ?
N1 C1 1.353(12) . ?
N2 C10 1.341(11) . ?
N2 C6 1.363(11) . ?
N3 C15 1.334(13) . ?
N3 C11 1.347(13) . ?
N3 Zn2 2.025(7) 2_546 ?
C1 C2 1.366(13) . ?
C1 H1A 0.9500 . ?
C2 C3 1.412(12) . ?
C2 H2A 0.9500 . ?
C3 C4 1.391(14) . ?
C3 C6 1.496(12) . ?
C4 C5 1.380(13) . ?
C4 H4A 0.9500 . ?
C5 H5A 0.9500 . ?
C6 C7 1.370(13) . ?
C7 C8 1.401(13) . ?
C7 H7A 0.9500 . ?
C8 C9 1.397(12) . ?
C8 C16 1.477(13) . ?
C9 C10 1.398(13) . ?
C9 H9A 0.9500 . ?
C10 C13 1.501(13) . ?
C11 C12 1.361(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.360(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.416(12) . ?
C14 C15 1.372(13) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(13) . ?
C16 C21 1.424(12) . ?
C17 C18 1.378(14) . ?
C17 H17A 0.9500 . ?
C18 C19 1.394(13) . ?
C18 H18A 0.9500 . ?
C19 O1 1.371(12) . ?
C19 C20 1.377(14) . ?
C20 C21 1.383(14) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
O1 C22 1.435(12) . ?
C22 C23 1.509(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.524(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.522(17) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C30 O30 1.256(13) . ?
C30 O31 1.272(12) . ?
C30 C31 1.497(15) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C40 O40 1.239(11) . ?
C40 O41 1.254(12) . ?
C40 C41 1.508(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C50 O50 1.236(12) . ?
C50 O51 1.250(13) . ?
C50 C51 1.532(14) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C60 O60 1.265(12) . ?
C60 O61 1.282(12) . ?
C60 C61 1.482(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C100 O101 1.197(13) . ?
C100 O100 1.340(14) . ?
C100 C101 1.526(17) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
O100 H100 0.8400 . ?

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 O30 101.1(3) . . ?
N1 Zn1 O50 97.0(3) . . ?
O30 Zn1 O50 161.9(3) . . ?
N1 Zn1 O60 101.6(3) . . ?
O30 Zn1 O60 86.8(3) . . ?
O50 Zn1 O60 90.0(3) . . ?
N1 Zn1 O40 103.5(3) . . ?
O30 Zn1 O40 86.4(3) . . ?
O50 Zn1 O40 89.0(3) . . ?
O60 Zn1 O40 154.9(3) . . ?
N1 Zn1 Zn2 175.9(2) . . ?
O30 Zn1 Zn2 82.9(2) . . ?
O50 Zn1 Zn2 79.0(2) . . ?
O60 Zn1 Zn2 77.8(2) . . ?
O40 Zn1 Zn2 77.37(19) . . ?
O31 Zn2 N3 102.7(3) . 2_556 ?
O31 Zn2 O41 89.2(3) . . ?
N3 Zn2 O41 98.3(3) 2_556 . ?
O31 Zn2 O51 157.8(3) . . ?
N3 Zn2 O51 99.4(3) 2_556 . ?
O41 Zn2 O51 90.1(4) . . ?
O31 Zn2 O61 87.5(3) . . ?
N3 Zn2 O61 96.8(3) 2_556 . ?
O41 Zn2 O61 165.0(3) . . ?
O51 Zn2 O61 87.5(3) . . ?
O31 Zn2 Zn1 77.0(2) . . ?
N3 Zn2 Zn1 179.1(2) 2_556 . ?
O41 Zn2 Zn1 82.6(2) . . ?
O51 Zn2 Zn1 80.86(19) . . ?
O61 Zn2 Zn1 82.40(19) . . ?
C5 N1 C1 117.3(8) . . ?
C5 N1 Zn1 119.5(7) . . ?
C1 N1 Zn1 123.3(6) . . ?
C10 N2 C6 115.2(8) . . ?
C15 N3 C11 116.6(8) . . ?
C15 N3 Zn2 122.7(6) . 2_546 ?
C11 N3 Zn2 120.6(7) . 2_546 ?
N1 C1 C2 124.2(9) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 118.1(9) . . ?
C1 C2 H2A 120.9 . . ?
C3 C2 H2A 120.9 . . ?
C4 C3 C2 117.9(9) . . ?
C4 C3 C6 120.6(8) . . ?
C2 C3 C6 121.4(9) . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
N1 C5 C4 122.8(9) . . ?
N1 C5 H5A 118.6 . . ?
C4 C5 H5A 118.6 . . ?
N2 C6 C7 124.5(8) . . ?
N2 C6 C3 112.1(8) . . ?
C7 C6 C3 123.3(8) . . ?
C6 C7 C8 119.5(8) . . ?
C6 C7 H7A 120.2 . . ?
C8 C7 H7A 120.2 . . ?
C9 C8 C7 117.1(9) . . ?
C9 C8 C16 119.6(8) . . ?
C7 C8 C16 123.4(8) . . ?
C8 C9 C10 119.1(9) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 120.5 . . ?
N2 C10 C9 124.3(9) . . ?
N2 C10 C13 113.4(8) . . ?
C9 C10 C13 122.3(8) . . ?
N3 C11 C12 122.4(10) . . ?
N3 C11 H11A 118.8 . . ?
C12 C11 H11A 118.8 . . ?
C13 C12 C11 120.6(9) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C14 118.7(9) . . ?
C12 C13 C10 121.3(8) . . ?
C14 C13 C10 119.9(9) . . ?
C15 C14 C13 116.1(9) . . ?
C15 C14 H14A 121.9 . . ?
C13 C14 H14A 121.9 . . ?
N3 C15 C14 125.5(9) . . ?
N3 C15 H15A 117.3 . . ?
C14 C15 H15A 117.3 . . ?
C17 C16 C21 116.6(9) . . ?
C17 C16 C8 122.2(8) . . ?
C21 C16 C8 121.1(8) . . ?
C18 C17 C16 123.2(9) . . ?
C18 C17 H17A 118.4 . . ?
C16 C17 H17A 118.4 . . ?
C17 C18 C19 119.5(9) . . ?
C17 C18 H18A 120.2 . . ?
C19 C18 H18A 120.2 . . ?
O1 C19 C20 117.3(9) . . ?
O1 C19 C18 123.8(9) . . ?
C20 C19 C18 118.9(9) . . ?
C19 C20 C21 121.7(9) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C20 C21 C16 120.1(9) . . ?
C20 C21 H21A 119.9 . . ?
C16 C21 H21A 119.9 . . ?
C19 O1 C22 117.5(7) . . ?
O1 C22 C23 107.8(8) . . ?
O1 C22 H22A 110.2 . . ?
C23 C22 H22A 110.2 . . ?
O1 C22 H22B 110.2 . . ?
C23 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C24 C23 C22 115.9(9) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 113.7(10) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C24 115.3(10) . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
C24 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 C27 112.4(11) . . ?
C25 C26 H26A 109.1 . . ?
C27 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C27 C26 H26B 109.1 . . ?
H26A C26 H26B 107.9 . . ?
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 . . ?
O30 C30 O31 123.7(10) . . ?
O30 C30 C31 118.9(9) . . ?
O31 C30 C31 117.4(10) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 O30 Zn1 123.9(6) . . ?
C30 O31 Zn2 132.2(7) . . ?
O40 C40 O41 125.7(10) . . ?
O40 C40 C41 117.8(9) . . ?
O41 C40 C41 116.6(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 O40 Zn1 130.0(7) . . ?
C40 O41 Zn2 124.3(7) . . ?
O50 C50 O51 126.1(10) . . ?
O50 C50 C51 117.0(9) . . ?
O51 C50 C51 116.9(8) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 O50 Zn1 128.6(7) . . ?
C50 O51 Zn2 125.4(6) . . ?
O60 C60 O61 121.7(9) . . ?
O60 C60 C61 118.3(9) . . ?
O61 C60 C61 120.0(9) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 O60 Zn1 132.9(7) . . ?
C60 O61 Zn2 125.0(6) . . ?
O101 C100 O100 119.6(11) . . ?
O101 C100 C101 123.3(11) . . ?
O100 C100 C101 117.1(10) . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 O100 H100 109.5 . . ?

_refine_diff_density_max         1.537
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.173


_database_code_depnum_ccdc_archive 'CCDC 1002440'
