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


data_publication_text
_journal_name_full               Chem.-Eur.J.
_journal_coden_cambridge         1220
_publ_contact_author_name        'Dr. A. Srinivasan'
_publ_contact_author_address     
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
_publ_contact_author_email       srini@niser.ac.in
_publ_contact_author_phone       +91-674-2304077
_publ_contact_author_fax         +91-674-2302436
loop_
_publ_author_name
_publ_author_address
'S.Dr. A. Srinivasan'
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
'D.M. G. Derry Holladay'
;Research Scholar,
Photosciences and Photonics Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;
'G.T. Gourav'
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
;
A.Dr. Arun Kumar
;
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
'R.Dr. M. L. P. Reddy'
;Inorganic Chemistry Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;


data_as_derry1
#TrackingRef 'Ni Cp(New).cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N4 Ni'
_chemical_formula_weight         481.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_HALL  -P2ybc

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

_cell_length_a                   12.010(5)
_cell_length_b                   14.987(5)
_cell_length_c                   13.483(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.165(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2363.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9161
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.36

_exptl_crystal_description       cubic
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9054
_exptl_absorpt_correction_T_max  0.9432
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            43418
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         30.58
_reflns_number_total             7236
_reflns_number_gt                5120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0842P)²+0.4063P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7236
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1484
_refine_ls_wR_factor_gt          0.1348
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.54147(2) 0.025219(16) 0.817659(19) 0.03461(10) Uani 1 1 d . . .
N1 N 0.67939(17) -0.03276(11) 0.80470(14) 0.0393(4) Uani 1 1 d . . .
N4 N 0.62907(16) 0.09348(11) 0.92692(12) 0.0351(4) Uani 1 1 d . . .
N2 N 0.45278(17) -0.04901(12) 0.71489(14) 0.0404(4) Uani 1 1 d . . .
N3 N 0.40456(16) 0.07812(11) 0.83745(13) 0.0368(4) Uani 1 1 d . . .
C21 C 0.3014(2) 0.08181(14) 0.77202(18) 0.0423(5) Uani 1 1 d . . .
C9 C 0.8089(2) 0.09294(14) 0.86709(17) 0.0405(5) Uani 1 1 d . . .
C28 C 0.7416(2) 0.10869(14) 0.94793(16) 0.0394(5) Uani 1 1 d . . .
C10 C 0.4776(2) 0.12343(14) 1.01462(16) 0.0426(5) Uani 1 1 d . . .
H10 H 0.4590 0.1385 1.0758 0.051 Uiso 1 1 calc R . .
C25 C 0.5904(2) 0.11578(14) 1.01410(15) 0.0395(5) Uani 1 1 d . . .
C13 C 0.7868(2) -0.00272(15) 0.83456(17) 0.0415(5) Uani 1 1 d . . .
C1 C 0.7616(2) 0.15329(16) 0.77322(18) 0.0454(5) Uani 1 1 d . . .
H1A H 0.6800 0.1434 0.7507 0.055 Uiso 1 1 calc R . .
H1B H 0.7731 0.2152 0.7939 0.055 Uiso 1 1 calc R . .
C11 C 0.2837(2) 0.05124(17) 0.66309(18) 0.0466(5) Uani 1 1 d . . .
C24 C 0.3890(2) 0.11030(14) 0.93067(17) 0.0421(5) Uani 1 1 d . . .
C27 C 0.7794(2) 0.13865(17) 1.04928(18) 0.0487(6) Uani 1 1 d . . .
H27 H 0.8542 0.1533 1.0815 0.058 Uiso 1 1 calc R . .
C14 C 0.8652(2) -0.07064(18) 0.8265(2) 0.0542(6) Uani 1 1 d . . .
H14 H 0.9445 -0.0660 0.8430 0.065 Uiso 1 1 calc R . .
C17 C 0.4854(2) -0.13475(15) 0.69131(17) 0.0470(6) Uani 1 1 d . . .
C18 C 0.3926(3) -0.17232(18) 0.6195(2) 0.0580(7) Uani 1 1 d . . .
H18 H 0.3897 -0.2294 0.5919 0.070 Uiso 1 1 calc R . .
C12 C 0.5927(2) -0.16875(15) 0.72262(18) 0.0498(6) Uani 1 1 d . . .
H12 H 0.6035 -0.2284 0.7080 0.060 Uiso 1 1 calc R . .
C22 C 0.2196(2) 0.11825(18) 0.8210(2) 0.0533(6) Uani 1 1 d . . .
H22 H 0.1432 0.1295 0.7912 0.064 Uiso 1 1 calc R . .
C23 C 0.2735(2) 0.13391(18) 0.9203(2) 0.0538(6) Uani 1 1 d . . .
H23 H 0.2402 0.1559 0.9712 0.065 Uiso 1 1 calc R . .
C20 C 0.3472(2) -0.03510(15) 0.66006(17) 0.0437(5) Uani 1 1 d . . .
C3 C 0.9373(2) 0.11002(18) 0.9097(2) 0.0550(6) Uani 1 1 d . . .
H3A H 0.9609 0.0781 0.9736 0.066 Uiso 1 1 calc R . .
H3B H 0.9791 0.0850 0.8626 0.066 Uiso 1 1 calc R . .
C19 C 0.3089(3) -0.11018(19) 0.5984(2) 0.0573(7) Uani 1 1 d . . .
H19 H 0.2390 -0.1159 0.5519 0.069 Uiso 1 1 calc R . .
C16 C 0.6870(2) -0.12155(15) 0.77448(18) 0.0479(6) Uani 1 1 d . . .
C26 C 0.6868(2) 0.14212(16) 1.09126(17) 0.0493(6) Uani 1 1 d . . .
H26 H 0.6865 0.1586 1.1577 0.059 Uiso 1 1 calc R . .
C2 C 0.8171(3) 0.1371(2) 0.6840(2) 0.0685(8) Uani 1 1 d . . .
H2A H 0.7834 0.1760 0.6288 0.103 Uiso 1 1 calc R . .
H2B H 0.8051 0.0762 0.6621 0.103 Uiso 1 1 calc R . .
H2C H 0.8976 0.1488 0.7048 0.103 Uiso 1 1 calc R . .
C15 C 0.8029(3) -0.14447(17) 0.7900(2) 0.0574(7) Uani 1 1 d . . .
H15 H 0.8319 -0.1999 0.7777 0.069 Uiso 1 1 calc R . .
C4 C 0.9715(3) 0.2073(2) 0.9280(3) 0.0737(9) Uani 1 1 d . . .
H4A H 1.0526 0.2112 0.9548 0.111 Uiso 1 1 calc R . .
H4B H 0.9323 0.2327 0.9759 0.111 Uiso 1 1 calc R . .
H4C H 0.9513 0.2395 0.8649 0.111 Uiso 1 1 calc R . .
C5 C 0.1555(3) 0.0401(2) 0.6148(2) 0.0678(8) Uani 1 1 d . . .
H5A H 0.1472 0.0232 0.5441 0.081 Uiso 1 1 calc R . .
H5B H 0.1187 0.0976 0.6156 0.081 Uiso 1 1 calc R . .
C7 C 0.3357(3) 0.1246(2) 0.6033(2) 0.0766(9) Uani 1 1 d . . .
H7A H 0.2897 0.1781 0.6009 0.092 Uiso 1 1 calc R . .
H7B H 0.4117 0.1388 0.6430 0.092 Uiso 1 1 calc R . .
C6 C 0.0915(3) -0.0287(3) 0.6659(3) 0.0844(11) Uani 1 1 d . . .
H6A H 0.0126 -0.0306 0.6303 0.127 Uiso 1 1 calc R . .
H6B H 0.0967 -0.0118 0.7355 0.127 Uiso 1 1 calc R . .
H6C H 0.1252 -0.0865 0.6637 0.127 Uiso 1 1 calc R . .
C8 C 0.3450(6) 0.1049(4) 0.5008(3) 0.156(3) Uani 1 1 d . . .
H8A H 0.3786 0.1549 0.4739 0.234 Uiso 1 1 calc R . .
H8B H 0.2703 0.0935 0.4590 0.234 Uiso 1 1 calc R . .
H8C H 0.3923 0.0532 0.5013 0.234 Uiso 1 1 calc R . .


_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
Ni1 N3 1.8982(19) . ?
Ni1 N4 1.9020(18) . ?
Ni1 N2 1.9026(19) . ?
Ni1 N1 1.913(2) . ?
N1 C13 1.338(3) . ?
N1 C16 1.401(3) . ?
N4 C28 1.335(3) . ?
N4 C25 1.399(3) . ?
N2 C20 1.331(3) . ?
N2 C17 1.401(3) . ?
N3 C21 1.349(3) . ?
N3 C24 1.398(3) . ?
C21 C22 1.412(3) . ?
C21 C11 1.507(3) . ?
C9 C13 1.505(3) . ?
C9 C28 1.517(3) . ?
C9 C3 1.539(3) . ?
C9 C1 1.554(3) . ?
C28 C27 1.412(3) . ?
C10 C25 1.362(3) . ?
C10 C24 1.380(3) . ?
C25 C26 1.425(3) . ?
C13 C14 1.408(3) . ?
C1 C2 1.521(4) . ?
C11 C20 1.507(4) . ?
C11 C5 1.538(4) . ?
C11 C7 1.574(4) . ?
C24 C23 1.407(4) . ?
C27 C26 1.359(4) . ?
C14 C15 1.363(4) . ?
C17 C12 1.361(4) . ?
C17 C18 1.416(4) . ?
C18 C19 1.352(4) . ?
C12 C16 1.383(4) . ?
C22 C23 1.368(4) . ?
C20 C19 1.412(3) . ?
C3 C4 1.520(4) . ?
C16 C15 1.402(4) . ?
C5 C6 1.540(5) . ?
C7 C8 1.442(5) . ?

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 Ni1 N4 90.60(8) . . ?
N3 Ni1 N2 89.28(8) . . ?
N4 Ni1 N2 176.15(7) . . ?
N3 Ni1 N1 176.48(7) . . ?
N4 Ni1 N1 88.70(8) . . ?
N2 Ni1 N1 91.18(9) . . ?
C13 N1 C16 106.53(19) . . ?
C13 N1 Ni1 127.92(14) . . ?
C16 N1 Ni1 124.99(17) . . ?
C28 N4 C25 107.11(17) . . ?
C28 N4 Ni1 127.63(14) . . ?
C25 N4 Ni1 123.26(15) . . ?
C20 N2 C17 107.34(19) . . ?
C20 N2 Ni1 128.13(15) . . ?
C17 N2 Ni1 124.23(17) . . ?
C21 N3 C24 106.45(19) . . ?
C21 N3 Ni1 128.42(15) . . ?
C24 N3 Ni1 124.59(16) . . ?
N3 C21 C22 110.1(2) . . ?
N3 C21 C11 122.0(2) . . ?
C22 C21 C11 127.9(2) . . ?
C13 C9 C28 105.64(18) . . ?
C13 C9 C3 111.29(19) . . ?
C28 C9 C3 111.0(2) . . ?
C13 C9 C1 108.03(19) . . ?
C28 C9 C1 109.80(18) . . ?
C3 C9 C1 110.9(2) . . ?
N4 C28 C27 110.3(2) . . ?
N4 C28 C9 120.04(19) . . ?
C27 C28 C9 129.7(2) . . ?
C25 C10 C24 124.5(2) . . ?
C10 C25 N4 123.1(2) . . ?
C10 C25 C26 128.1(2) . . ?
N4 C25 C26 108.1(2) . . ?
N1 C13 C14 110.4(2) . . ?
N1 C13 C9 120.17(19) . . ?
C14 C13 C9 129.3(2) . . ?
C2 C1 C9 114.0(2) . . ?
C20 C11 C21 109.1(2) . . ?
C20 C11 C5 111.0(2) . . ?
C21 C11 C5 110.5(2) . . ?
C20 C11 C7 108.9(2) . . ?
C21 C11 C7 107.6(2) . . ?
C5 C11 C7 109.6(2) . . ?
C10 C24 N3 123.4(2) . . ?
C10 C24 C23 127.2(2) . . ?
N3 C24 C23 109.1(2) . . ?
C26 C27 C28 107.6(2) . . ?
C15 C14 C13 107.0(2) . . ?
C12 C17 N2 124.6(2) . . ?
C12 C17 C18 127.3(2) . . ?
N2 C17 C18 107.6(2) . . ?
C19 C18 C17 107.5(2) . . ?
C17 C12 C16 125.0(2) . . ?
C23 C22 C21 107.4(2) . . ?
C22 C23 C24 106.9(2) . . ?
N2 C20 C19 110.1(2) . . ?
N2 C20 C11 122.9(2) . . ?
C19 C20 C11 127.0(2) . . ?
C4 C3 C9 115.6(2) . . ?
C18 C19 C20 107.4(2) . . ?
C12 C16 N1 122.2(2) . . ?
C12 C16 C15 128.4(2) . . ?
N1 C16 C15 108.5(2) . . ?
C27 C26 C25 106.9(2) . . ?
C14 C15 C16 107.4(2) . . ?
C11 C5 C6 115.9(3) . . ?
C8 C7 C11 118.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ni1 N1 C13 -101.8(13) . . . . ?
N4 Ni1 N1 C13 -23.16(19) . . . . ?
N2 Ni1 N1 C13 160.70(19) . . . . ?
N3 Ni1 N1 C16 68.5(13) . . . . ?
N4 Ni1 N1 C16 147.12(18) . . . . ?
N2 Ni1 N1 C16 -29.02(18) . . . . ?
N3 Ni1 N4 C28 -163.52(17) . . . . ?
N2 Ni1 N4 C28 108.3(12) . . . . ?
N1 Ni1 N4 C28 19.93(17) . . . . ?
N3 Ni1 N4 C25 34.71(16) . . . . ?
N2 Ni1 N4 C25 -53.5(12) . . . . ?
N1 Ni1 N4 C25 -141.84(16) . . . . ?
N3 Ni1 N2 C20 22.63(19) . . . . ?
N4 Ni1 N2 C20 110.9(12) . . . . ?
N1 Ni1 N2 C20 -160.86(19) . . . . ?
N3 Ni1 N2 C17 -150.30(18) . . . . ?
N4 Ni1 N2 C17 -62.1(12) . . . . ?
N1 Ni1 N2 C17 26.22(18) . . . . ?
N4 Ni1 N3 C21 161.23(18) . . . . ?
N2 Ni1 N3 C21 -22.62(18) . . . . ?
N1 Ni1 N3 C21 -120.2(12) . . . . ?
N4 Ni1 N3 C24 -28.35(17) . . . . ?
N2 Ni1 N3 C24 147.80(17) . . . . ?
N1 Ni1 N3 C24 50.3(13) . . . . ?
C24 N3 C21 C22 1.5(2) . . . . ?
Ni1 N3 C21 C22 173.33(16) . . . . ?
C24 N3 C21 C11 -179.2(2) . . . . ?
Ni1 N3 C21 C11 -7.4(3) . . . . ?
C25 N4 C28 C27 1.6(2) . . . . ?
Ni1 N4 C28 C27 -162.51(16) . . . . ?
C25 N4 C28 C9 -178.54(18) . . . . ?
Ni1 N4 C28 C9 17.3(3) . . . . ?
C13 C9 C28 N4 -56.3(2) . . . . ?
C3 C9 C28 N4 -177.04(19) . . . . ?
C1 C9 C28 N4 60.0(3) . . . . ?
C13 C9 C28 C27 123.5(2) . . . . ?
C3 C9 C28 C27 2.8(3) . . . . ?
C1 C9 C28 C27 -120.2(3) . . . . ?
C24 C10 C25 N4 0.0(3) . . . . ?
C24 C10 C25 C26 168.6(2) . . . . ?
C28 N4 C25 C10 168.2(2) . . . . ?
Ni1 N4 C25 C10 -26.8(3) . . . . ?
C28 N4 C25 C26 -2.3(2) . . . . ?
Ni1 N4 C25 C26 162.63(15) . . . . ?
C16 N1 C13 C14 -1.2(3) . . . . ?
Ni1 N1 C13 C14 170.53(16) . . . . ?
C16 N1 C13 C9 176.91(19) . . . . ?
Ni1 N1 C13 C9 -11.4(3) . . . . ?
C28 C9 C13 N1 52.9(3) . . . . ?
C3 C9 C13 N1 173.5(2) . . . . ?
C1 C9 C13 N1 -64.6(3) . . . . ?
C28 C9 C13 C14 -129.4(3) . . . . ?
C3 C9 C13 C14 -8.8(3) . . . . ?
C1 C9 C13 C14 113.1(3) . . . . ?
C13 C9 C1 C2 -60.5(3) . . . . ?
C28 C9 C1 C2 -175.2(2) . . . . ?
C3 C9 C1 C2 61.7(3) . . . . ?
N3 C21 C11 C20 43.0(3) . . . . ?
C22 C21 C11 C20 -137.9(2) . . . . ?
N3 C21 C11 C5 165.4(2) . . . . ?
C22 C21 C11 C5 -15.5(3) . . . . ?
N3 C21 C11 C7 -75.0(3) . . . . ?
C22 C21 C11 C7 104.1(3) . . . . ?
C25 C10 C24 N3 7.2(3) . . . . ?
C25 C10 C24 C23 -166.3(2) . . . . ?
C21 N3 C24 C10 -174.6(2) . . . . ?
Ni1 N3 C24 C10 13.2(3) . . . . ?
C21 N3 C24 C23 -0.1(2) . . . . ?
Ni1 N3 C24 C23 -172.29(16) . . . . ?
N4 C28 C27 C26 -0.2(3) . . . . ?
C9 C28 C27 C26 179.9(2) . . . . ?
N1 C13 C14 C15 0.3(3) . . . . ?
C9 C13 C14 C15 -177.6(2) . . . . ?
C20 N2 C17 C12 171.5(2) . . . . ?
Ni1 N2 C17 C12 -14.3(3) . . . . ?
C20 N2 C17 C18 -0.6(2) . . . . ?
Ni1 N2 C17 C18 173.62(16) . . . . ?
C12 C17 C18 C19 -169.9(2) . . . . ?
N2 C17 C18 C19 1.9(3) . . . . ?
N2 C17 C12 C16 -5.9(4) . . . . ?
C18 C17 C12 C16 164.6(2) . . . . ?
N3 C21 C22 C23 -2.4(3) . . . . ?
C11 C21 C22 C23 178.4(2) . . . . ?
C21 C22 C23 C24 2.3(3) . . . . ?
C10 C24 C23 C22 172.9(2) . . . . ?
N3 C24 C23 C22 -1.4(3) . . . . ?
C17 N2 C20 C19 -0.9(3) . . . . ?
Ni1 N2 C20 C19 -174.81(17) . . . . ?
C17 N2 C20 C11 -178.5(2) . . . . ?
Ni1 N2 C20 C11 7.6(3) . . . . ?
C21 C11 C20 N2 -43.4(3) . . . . ?
C5 C11 C20 N2 -165.5(2) . . . . ?
C7 C11 C20 N2 73.8(3) . . . . ?
C21 C11 C20 C19 139.5(2) . . . . ?
C5 C11 C20 C19 17.4(3) . . . . ?
C7 C11 C20 C19 -103.4(3) . . . . ?
C13 C9 C3 C4 170.0(3) . . . . ?
C28 C9 C3 C4 -72.6(3) . . . . ?
C1 C9 C3 C4 49.7(3) . . . . ?
C17 C18 C19 C20 -2.4(3) . . . . ?
N2 C20 C19 C18 2.1(3) . . . . ?
C11 C20 C19 C18 179.6(2) . . . . ?
C17 C12 C16 N1 3.2(4) . . . . ?
C17 C12 C16 C15 -164.9(2) . . . . ?
C13 N1 C16 C12 -168.5(2) . . . . ?
Ni1 N1 C16 C12 19.5(3) . . . . ?
C13 N1 C16 C15 1.7(3) . . . . ?
Ni1 N1 C16 C15 -170.36(17) . . . . ?
C28 C27 C26 C25 -1.2(3) . . . . ?
C10 C25 C26 C27 -167.7(2) . . . . ?
N4 C25 C26 C27 2.2(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C12 C16 C15 C14 167.8(3) . . . . ?
N1 C16 C15 C14 -1.5(3) . . . . ?
C20 C11 C5 C6 60.6(3) . . . . ?
C21 C11 C5 C6 -60.7(3) . . . . ?
C7 C11 C5 C6 -179.1(3) . . . . ?
C20 C11 C7 C8 52.7(5) . . . . ?
C21 C11 C7 C8 170.8(4) . . . . ?
C5 C11 C7 C8 -68.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.628
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 930500'

data_publication_text
_journal_name_full               Chem.-Eur.J.
_journal_coden_cambridge         1220
_publ_contact_author_name        'Dr. A. Srinivasan'
_publ_contact_author_address     
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
_publ_contact_author_email       srini@niser.ac.in
_publ_contact_author_phone       +91-674-2304077
_publ_contact_author_fax         +91-674-2302436
loop_
_publ_author_name
_publ_author_address
'S.Dr. A. Srinivasan'
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
'D.M. G. Derry Holladay'
;Research Scholar,
Photosciences and Photonics Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;
'G.T. Gourav'
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
;
A.Dr. Arun Kumar
;
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
'R.Dr. M. L. P. Reddy'
;Inorganic Chemistry Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;

# Attachment 'Pd Cp(New).cif'


data_shelxl2
#TrackingRef 'Pd Cp(New).cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H60 N8 Pd2'
_chemical_formula_weight         1057.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   16.5817(15)
_cell_length_b                   14.4709(12)
_cell_length_c                   20.188(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.123(5)
_cell_angle_gamma                90.00
_cell_volume                     4783.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7299
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      24.0

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42965
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.48
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8420
_reflns_number_gt                5881
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00256(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8420
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1299
_refine_ls_wR_factor_gt          0.1004
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7190(3) 0.2934(3) 0.4458(2) 0.0495(11) Uani 1 1 d . . .
C2 C 0.7965(3) 0.2951(3) 0.4249(3) 0.0592(14) Uani 1 1 d . . .
H2 H 0.8453 0.2744 0.4495 0.071 Uiso 1 1 calc R . .
C3 C 0.7868(3) 0.3319(3) 0.3630(3) 0.0564(13) Uani 1 1 d . . .
H3 H 0.8277 0.3419 0.3372 0.068 Uiso 1 1 calc R . .
C4 C 0.7027(3) 0.3529(3) 0.3443(3) 0.0450(11) Uani 1 1 d . . .
C5 C 0.6641(3) 0.3807(3) 0.2828(2) 0.0504(12) Uani 1 1 d . . .
H5 H 0.6982 0.3954 0.2519 0.061 Uiso 1 1 calc R . .
C6 C 0.5824(3) 0.3899(3) 0.2604(3) 0.0487(12) Uani 1 1 d . . .
C7 C 0.5438(4) 0.4038(4) 0.1942(3) 0.0694(15) Uani 1 1 d . . .
H7 H 0.5698 0.4137 0.1573 0.083 Uiso 1 1 calc R . .
C8 C 0.4619(4) 0.4003(4) 0.1934(3) 0.0739(16) Uani 1 1 d . . .
H8 H 0.4216 0.4060 0.1560 0.089 Uiso 1 1 calc R . .
C9 C 0.4496(3) 0.3866(3) 0.2594(3) 0.0576(13) Uani 1 1 d . . .
C10 C 0.3673(3) 0.3751(4) 0.2811(3) 0.0680(15) Uani 1 1 d . . .
C11 C 0.3655(3) 0.4027(3) 0.3522(3) 0.0606(14) Uani 1 1 d . . .
C12 C 0.2964(3) 0.4361(4) 0.3767(4) 0.0784(18) Uani 1 1 d . . .
H12 H 0.2456 0.4488 0.3515 0.094 Uiso 1 1 calc R . .
C13 C 0.3175(3) 0.4464(4) 0.4440(4) 0.0770(18) Uani 1 1 d . . .
H13 H 0.2842 0.4688 0.4733 0.092 Uiso 1 1 calc R . .
C14 C 0.3989(3) 0.4171(3) 0.4614(3) 0.0586(13) Uani 1 1 d . . .
C15 C 0.4414(3) 0.4067(3) 0.5246(3) 0.0625(15) Uani 1 1 d . . .
H15 H 0.4152 0.4282 0.5591 0.075 Uiso 1 1 calc R . .
C16 C 0.5177(3) 0.3689(3) 0.5447(3) 0.0564(13) Uani 1 1 d . . .
C17 C 0.5550(4) 0.3476(4) 0.6097(3) 0.0740(17) Uani 1 1 d . . .
H17 H 0.5345 0.3616 0.6488 0.089 Uiso 1 1 calc R . .
C18 C 0.6257(4) 0.3035(4) 0.6062(3) 0.0707(15) Uani 1 1 d . . .
H18 H 0.6623 0.2803 0.6420 0.085 Uiso 1 1 calc R . .
C19 C 0.6334(3) 0.2993(3) 0.5375(3) 0.0565(13) Uani 1 1 d . . .
C20 C 0.7008(3) 0.2504(3) 0.5092(3) 0.0556(12) Uani 1 1 d . . .
C21 C 0.7792(3) 0.2496(4) 0.5624(3) 0.0704(16) Uani 1 1 d . . .
H21A H 0.7669 0.2175 0.6018 0.084 Uiso 1 1 calc R . .
H21B H 0.8203 0.2137 0.5446 0.084 Uiso 1 1 calc R . .
C22 C 0.8163(4) 0.3429(4) 0.5847(3) 0.0868(19) Uani 1 1 d . . .
H22A H 0.8244 0.3782 0.5460 0.130 Uiso 1 1 calc R . .
H22B H 0.8678 0.3337 0.6131 0.130 Uiso 1 1 calc R . .
H22C H 0.7800 0.3757 0.6090 0.130 Uiso 1 1 calc R . .
C23 C 0.6758(4) 0.1476(3) 0.4971(3) 0.0702(16) Uani 1 1 d . . .
H23A H 0.7199 0.1162 0.4800 0.084 Uiso 1 1 calc R . .
H23B H 0.6713 0.1202 0.5402 0.084 Uiso 1 1 calc R . .
C24 C 0.5992(4) 0.1284(4) 0.4509(4) 0.0818(19) Uani 1 1 d . . .
H24A H 0.5538 0.1530 0.4694 0.123 Uiso 1 1 calc R . .
H24B H 0.5926 0.0628 0.4451 0.123 Uiso 1 1 calc R . .
H24C H 0.6014 0.1568 0.4083 0.123 Uiso 1 1 calc R . .
C25 C 0.3395(5) 0.2717(5) 0.2725(4) 0.102(2) Uani 1 1 d . . .
H25A H 0.2850 0.2670 0.2839 0.122 Uiso 1 1 calc R . .
H25B H 0.3356 0.2556 0.2255 0.122 Uiso 1 1 calc R . .
C26 C 0.3904(5) 0.2037(5) 0.3113(5) 0.139(4) Uani 1 1 d . . .
H26A H 0.4424 0.2010 0.2963 0.209 Uiso 1 1 calc R . .
H26B H 0.3645 0.1443 0.3056 0.209 Uiso 1 1 calc R . .
H26C H 0.3981 0.2206 0.3579 0.209 Uiso 1 1 calc R . .
C27 C 0.3038(3) 0.4315(5) 0.2330(4) 0.093(2) Uani 1 1 d . . .
H27A H 0.3037 0.4090 0.1878 0.112 Uiso 1 1 calc R . .
H27B H 0.2502 0.4195 0.2445 0.112 Uiso 1 1 calc R . .
C28 C 0.3172(4) 0.5355(5) 0.2333(4) 0.108(2) Uani 1 1 d . . .
H28A H 0.3184 0.5589 0.2780 0.162 Uiso 1 1 calc R . .
H28B H 0.2735 0.5644 0.2037 0.162 Uiso 1 1 calc R . .
H28C H 0.3682 0.5489 0.2185 0.162 Uiso 1 1 calc R . .
C29 C 0.9368(3) 0.4928(3) 0.2508(3) 0.0538(12) Uani 1 1 d . . .
C30 C 0.9425(3) 0.5861(3) 0.2741(3) 0.0671(15) Uani 1 1 d . . .
H30 H 0.9870 0.6126 0.3014 0.080 Uiso 1 1 calc R . .
C31 C 0.8726(4) 0.6282(3) 0.2496(3) 0.0629(14) Uani 1 1 d . . .
H31 H 0.8592 0.6893 0.2574 0.075 Uiso 1 1 calc R . .
C32 C 0.8227(3) 0.5637(3) 0.2101(2) 0.0498(12) Uani 1 1 d . . .
C33 C 0.7492(3) 0.5805(3) 0.1699(3) 0.0498(12) Uani 1 1 d . . .
H33 H 0.7259 0.6378 0.1757 0.060 Uiso 1 1 calc R . .
C34 C 0.7055(3) 0.5245(3) 0.1224(2) 0.0471(11) Uani 1 1 d . . .
C35 C 0.6374(3) 0.5497(3) 0.0749(3) 0.0593(14) Uani 1 1 d . . .
H35 H 0.6093 0.6054 0.0732 0.071 Uiso 1 1 calc R . .
C36 C 0.6205(3) 0.4780(4) 0.0324(3) 0.0666(15) Uani 1 1 d . . .
H36 H 0.5791 0.4758 -0.0046 0.080 Uiso 1 1 calc R . .
C37 C 0.6769(3) 0.4069(3) 0.0540(3) 0.0522(12) Uani 1 1 d . . .
C38 C 0.6817(3) 0.3148(4) 0.0193(3) 0.0634(14) Uani 1 1 d . . .
C39 C 0.7129(3) 0.2386(3) 0.0662(2) 0.0533(12) Uani 1 1 d . . .
C40 C 0.6905(4) 0.1441(3) 0.0570(3) 0.0686(16) Uani 1 1 d . . .
H40 H 0.6521 0.1197 0.0230 0.082 Uiso 1 1 calc R . .
C41 C 0.7358(4) 0.0965(3) 0.1073(3) 0.0698(16) Uani 1 1 d . . .
H41 H 0.7342 0.0330 0.1141 0.084 Uiso 1 1 calc R . .
C42 C 0.7844(3) 0.1584(3) 0.1465(3) 0.0502(12) Uani 1 1 d . . .
C43 C 0.8459(3) 0.1402(3) 0.1999(3) 0.0562(13) Uani 1 1 d . . .
H43 H 0.8487 0.0790 0.2142 0.067 Uiso 1 1 calc R . .
C44 C 0.9027(3) 0.1972(3) 0.2348(3) 0.0526(12) Uani 1 1 d . . .
C45 C 0.9711(3) 0.1730(4) 0.2816(3) 0.0669(15) Uani 1 1 d . . .
H45 H 0.9837 0.1139 0.2982 0.080 Uiso 1 1 calc R . .
C46 C 1.0153(3) 0.2498(4) 0.2985(3) 0.0685(15) Uani 1 1 d . . .
H46 H 1.0645 0.2532 0.3278 0.082 Uiso 1 1 calc R . .
C47 C 0.9734(3) 0.3238(3) 0.2636(3) 0.0544(13) Uani 1 1 d . . .
C48 C 1.0038(3) 0.4222(4) 0.2663(3) 0.0640(15) Uani 1 1 d . . .
C49 C 1.0623(4) 0.4304(5) 0.2135(5) 0.118(3) Uani 1 1 d . . .
H49A H 1.0904 0.4892 0.2207 0.141 Uiso 1 1 calc R . .
H49B H 1.1033 0.3825 0.2232 0.141 Uiso 1 1 calc R . .
C50 C 1.0307(6) 0.4246(7) 0.1461(5) 0.146(4) Uani 1 1 d . . .
H50A H 1.0160 0.3617 0.1349 0.220 Uiso 1 1 calc R . .
H50B H 1.0710 0.4449 0.1200 0.220 Uiso 1 1 calc R . .
H50C H 0.9831 0.4631 0.1366 0.220 Uiso 1 1 calc R . .
C51 C 1.0526(4) 0.4416(5) 0.3370(5) 0.106(3) Uani 1 1 d . . .
H51A H 1.0963 0.3966 0.3460 0.127 Uiso 1 1 calc R . .
H51B H 1.0777 0.5021 0.3366 0.127 Uiso 1 1 calc R . .
C52 C 1.0028(6) 0.4386(5) 0.3942(4) 0.129(3) Uani 1 1 d . . .
H52A H 0.9584 0.4816 0.3854 0.193 Uiso 1 1 calc R . .
H52B H 1.0371 0.4549 0.4355 0.193 Uiso 1 1 calc R . .
H52C H 0.9817 0.3774 0.3979 0.193 Uiso 1 1 calc R . .
C53 C 0.5968(4) 0.2891(5) -0.0176(3) 0.095(2) Uani 1 1 d . . .
H53A H 0.5789 0.3374 -0.0499 0.114 Uiso 1 1 calc R . .
H53B H 0.6016 0.2327 -0.0426 0.114 Uiso 1 1 calc R . .
C54 C 0.5313(4) 0.2752(5) 0.0254(5) 0.120(3) Uani 1 1 d . . .
H54A H 0.5478 0.2274 0.0577 0.181 Uiso 1 1 calc R . .
H54B H 0.4812 0.2575 -0.0025 0.181 Uiso 1 1 calc R . .
H54C H 0.5230 0.3317 0.0483 0.181 Uiso 1 1 calc R . .
C55 C 0.7389(5) 0.3247(5) -0.0343(3) 0.099(2) Uani 1 1 d . . .
H55A H 0.7386 0.2662 -0.0577 0.118 Uiso 1 1 calc R . .
H55B H 0.7149 0.3703 -0.0668 0.118 Uiso 1 1 calc R . .
C56 C 0.8241(6) 0.3507(5) -0.0122(5) 0.131(4) Uani 1 1 d . . .
H56A H 0.8262 0.4058 0.0145 0.196 Uiso 1 1 calc R . .
H56B H 0.8501 0.3618 -0.0507 0.196 Uiso 1 1 calc R . .
H56C H 0.8518 0.3015 0.0141 0.196 Uiso 1 1 calc R . .
N1 N 0.6631(2) 0.3287(2) 0.39777(19) 0.0437(9) Uani 1 1 d . . .
N2 N 0.5684(2) 0.3382(3) 0.5005(2) 0.0505(10) Uani 1 1 d . . .
N3 N 0.4277(2) 0.3911(3) 0.4035(2) 0.0527(10) Uani 1 1 d . . .
N4 N 0.5215(2) 0.3797(2) 0.3004(2) 0.0482(9) Uani 1 1 d . . .
N5 N 0.8645(2) 0.4802(2) 0.21194(19) 0.0450(9) Uani 1 1 d . . .
N6 N 0.9060(2) 0.2932(2) 0.2246(2) 0.0468(9) Uani 1 1 d . . .
N7 N 0.7697(2) 0.2478(2) 0.1214(2) 0.0480(9) Uani 1 1 d . . .
N8 N 0.7279(2) 0.4350(2) 0.10824(19) 0.0465(9) Uani 1 1 d . . .
Pd1 Pd 0.54458(2) 0.35741(2) 0.400266(18) 0.04279(13) Uani 1 1 d . . .
Pd2 Pd 0.818484(19) 0.36416(2) 0.165241(18) 0.03968(13) 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
C1 N1 1.333(6) . ?
C1 C2 1.414(6) . ?
C1 C20 1.496(7) . ?
C2 C3 1.345(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.365(7) . ?
C4 N1 1.394(6) . ?
C5 C6 1.365(6) . ?
C5 H5 0.9300 . ?
C6 N4 1.397(6) . ?
C6 C7 1.401(7) . ?
C7 C8 1.356(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.392(8) . ?
C8 H8 0.9300 . ?
C9 N4 1.342(6) . ?
C9 C10 1.509(7) . ?
C10 C11 1.493(8) . ?
C10 C27 1.546(8) . ?
C10 C25 1.567(8) . ?
C11 N3 1.350(7) . ?
C11 C12 1.406(7) . ?
C12 C13 1.356(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.404(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(8) . ?
C14 N3 1.383(6) . ?
C15 C16 1.379(7) . ?
C15 H15 0.9300 . ?
C16 N2 1.392(6) . ?
C16 C17 1.394(8) . ?
C17 C18 1.347(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.414(7) . ?
C18 H18 0.9300 . ?
C19 N2 1.335(6) . ?
C19 C20 1.510(7) . ?
C20 C21 1.549(7) . ?
C20 C23 1.553(6) . ?
C21 C22 1.522(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.479(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.444(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.522(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N5 1.338(6) . ?
C29 C30 1.428(7) . ?
C29 C48 1.504(7) . ?
C30 C31 1.334(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.374(6) . ?
C32 N5 1.391(5) . ?
C33 C34 1.372(6) . ?
C33 H33 0.9300 . ?
C34 N8 1.389(5) . ?
C34 C35 1.409(6) . ?
C35 C36 1.347(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.413(7) . ?
C36 H36 0.9300 . ?
C37 N8 1.337(6) . ?
C37 C38 1.513(7) . ?
C38 C39 1.493(7) . ?
C38 C53 1.530(8) . ?
C38 C55 1.553(8) . ?
C39 N7 1.347(6) . ?
C39 C40 1.421(6) . ?
C40 C41 1.352(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.370(7) . ?
C41 H41 0.9300 . ?
C42 C43 1.386(7) . ?
C42 N7 1.396(5) . ?
C43 C44 1.362(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.400(7) . ?
C44 N6 1.407(5) . ?
C45 C46 1.345(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.404(7) . ?
C46 H46 0.9300 . ?
C47 N6 1.337(6) . ?
C47 C48 1.508(7) . ?
C48 C51 1.552(9) . ?
C48 C49 1.556(9) . ?
C49 C50 1.380(12) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.524(11) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.508(10) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.461(11) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
N1 Pd1 2.017(3) . ?
N2 Pd1 2.018(4) . ?
N3 Pd1 2.010(4) . ?
N4 Pd1 2.018(4) . ?
N5 Pd2 2.016(4) . ?
N6 Pd2 2.010(4) . ?
N7 Pd2 2.011(4) . ?
N8 Pd2 2.021(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 109.6(4) . . ?
N1 C1 C20 124.8(4) . . ?
C2 C1 C20 125.4(5) . . ?
C3 C2 C1 107.7(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.4(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 124.6(4) . . ?
C5 C4 C3 127.2(5) . . ?
N1 C4 C3 107.7(4) . . ?
C4 C5 C6 128.9(5) . . ?
C4 C5 H5 115.6 . . ?
C6 C5 H5 115.6 . . ?
C5 C6 N4 124.7(5) . . ?
C5 C6 C7 127.5(5) . . ?
N4 C6 C7 107.6(4) . . ?
C8 C7 C6 108.1(5) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C7 C8 C9 107.0(5) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N4 C9 C8 110.5(5) . . ?
N4 C9 C10 124.6(5) . . ?
C8 C9 C10 124.8(5) . . ?
C11 C10 C9 114.0(4) . . ?
C11 C10 C27 110.3(5) . . ?
C9 C10 C27 108.4(5) . . ?
C11 C10 C25 108.2(5) . . ?
C9 C10 C25 109.7(5) . . ?
C27 C10 C25 106.0(5) . . ?
N3 C11 C12 109.8(5) . . ?
N3 C11 C10 125.1(4) . . ?
C12 C11 C10 124.9(5) . . ?
C13 C12 C11 107.1(5) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
C12 C13 C14 107.7(5) . . ?
C12 C13 H13 126.2 . . ?
C14 C13 H13 126.2 . . ?
C15 C14 N3 124.4(5) . . ?
C15 C14 C13 126.9(6) . . ?
N3 C14 C13 108.5(5) . . ?
C14 C15 C16 129.2(5) . . ?
C14 C15 H15 115.4 . . ?
C16 C15 H15 115.4 . . ?
C15 C16 N2 123.9(5) . . ?
C15 C16 C17 127.8(5) . . ?
N2 C16 C17 108.1(5) . . ?
C18 C17 C16 108.4(5) . . ?
C18 C17 H17 125.8 . . ?
C16 C17 H17 125.8 . . ?
C17 C18 C19 106.6(5) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N2 C19 C18 110.0(5) . . ?
N2 C19 C20 124.5(5) . . ?
C18 C19 C20 125.3(5) . . ?
C1 C20 C19 113.1(4) . . ?
C1 C20 C21 109.5(4) . . ?
C19 C20 C21 109.4(4) . . ?
C1 C20 C23 110.4(4) . . ?
C19 C20 C23 108.2(4) . . ?
C21 C20 C23 106.0(4) . . ?
C22 C21 C20 117.0(5) . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21B 108.0 . . ?
C20 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C20 117.4(5) . . ?
C24 C23 H23A 107.9 . . ?
C20 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C20 C23 H23B 107.9 . . ?
H23A C23 H23B 107.2 . . ?
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 . . ?
C26 C25 C10 117.0(6) . . ?
C26 C25 H25A 108.0 . . ?
C10 C25 H25A 108.0 . . ?
C26 C25 H25B 108.0 . . ?
C10 C25 H25B 108.0 . . ?
H25A C25 H25B 107.3 . . ?
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 . . ?
C28 C27 C10 115.8(5) . . ?
C28 C27 H27A 108.3 . . ?
C10 C27 H27A 108.3 . . ?
C28 C27 H27B 108.3 . . ?
C10 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
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 . . ?
N5 C29 C30 109.1(4) . . ?
N5 C29 C48 126.4(4) . . ?
C30 C29 C48 124.5(5) . . ?
C31 C30 C29 107.6(5) . . ?
C31 C30 H30 126.2 . . ?
C29 C30 H30 126.2 . . ?
C30 C31 C32 107.8(4) . . ?
C30 C31 H31 126.1 . . ?
C32 C31 H31 126.1 . . ?
C33 C32 N5 124.1(4) . . ?
C33 C32 C31 127.2(4) . . ?
N5 C32 C31 108.4(4) . . ?
C34 C33 C32 129.0(4) . . ?
C34 C33 H33 115.5 . . ?
C32 C33 H33 115.5 . . ?
C33 C34 N8 124.4(4) . . ?
C33 C34 C35 127.0(4) . . ?
N8 C34 C35 108.2(4) . . ?
C36 C35 C34 107.4(4) . . ?
C36 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
C35 C36 C37 107.7(5) . . ?
C35 C36 H36 126.2 . . ?
C37 C36 H36 126.2 . . ?
N8 C37 C36 109.5(4) . . ?
N8 C37 C38 125.1(4) . . ?
C36 C37 C38 125.4(5) . . ?
C39 C38 C37 113.3(4) . . ?
C39 C38 C53 109.2(5) . . ?
C37 C38 C53 109.1(5) . . ?
C39 C38 C55 108.8(5) . . ?
C37 C38 C55 108.9(5) . . ?
C53 C38 C55 107.5(5) . . ?
N7 C39 C40 109.7(5) . . ?
N7 C39 C38 125.4(4) . . ?
C40 C39 C38 124.8(5) . . ?
C41 C40 C39 106.8(5) . . ?
C41 C40 H40 126.6 . . ?
C39 C40 H40 126.6 . . ?
C40 C41 C42 107.8(5) . . ?
C40 C41 H41 126.1 . . ?
C42 C41 H41 126.1 . . ?
C41 C42 C43 128.1(5) . . ?
C41 C42 N7 110.1(5) . . ?
C43 C42 N7 121.5(4) . . ?
C44 C43 C42 130.5(4) . . ?
C44 C43 H43 114.7 . . ?
C42 C43 H43 114.7 . . ?
C43 C44 C45 128.1(5) . . ?
C43 C44 N6 124.2(4) . . ?
C45 C44 N6 107.5(4) . . ?
C46 C45 C44 108.3(5) . . ?
C46 C45 H45 125.8 . . ?
C44 C45 H45 125.8 . . ?
C45 C46 C47 107.3(5) . . ?
C45 C46 H46 126.4 . . ?
C47 C46 H46 126.4 . . ?
N6 C47 C46 110.1(4) . . ?
N6 C47 C48 125.3(4) . . ?
C46 C47 C48 124.5(5) . . ?
C29 C48 C47 113.7(4) . . ?
C29 C48 C51 109.2(5) . . ?
C47 C48 C51 109.1(5) . . ?
C29 C48 C49 109.0(5) . . ?
C47 C48 C49 106.7(5) . . ?
C51 C48 C49 109.0(5) . . ?
C50 C49 C48 119.3(7) . . ?
C50 C49 H49A 107.5 . . ?
C48 C49 H49A 107.5 . . ?
C50 C49 H49B 107.5 . . ?
C48 C49 H49B 107.5 . . ?
H49A C49 H49B 107.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C48 115.2(5) . . ?
C52 C51 H51A 108.5 . . ?
C48 C51 H51A 108.5 . . ?
C52 C51 H51B 108.5 . . ?
C48 C51 H51B 108.5 . . ?
H51A C51 H51B 107.5 . . ?
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 . . ?
C54 C53 C38 116.4(5) . . ?
C54 C53 H53A 108.2 . . ?
C38 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
C38 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 C38 118.6(6) . . ?
C56 C55 H55A 107.7 . . ?
C38 C55 H55A 107.7 . . ?
C56 C55 H55B 107.7 . . ?
C38 C55 H55B 107.7 . . ?
H55A C55 H55B 107.1 . . ?
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 . . ?
C1 N1 C4 107.5(4) . . ?
C1 N1 Pd1 128.9(3) . . ?
C4 N1 Pd1 123.2(3) . . ?
C19 N2 C16 106.9(4) . . ?
C19 N2 Pd1 129.2(3) . . ?
C16 N2 Pd1 123.9(4) . . ?
C11 N3 C14 106.9(4) . . ?
C11 N3 Pd1 128.9(3) . . ?
C14 N3 Pd1 123.8(4) . . ?
C9 N4 C6 106.8(4) . . ?
C9 N4 Pd1 129.6(3) . . ?
C6 N4 Pd1 123.7(3) . . ?
C29 N5 C32 107.1(4) . . ?
C29 N5 Pd2 128.7(3) . . ?
C32 N5 Pd2 124.2(3) . . ?
C47 N6 C44 106.8(4) . . ?
C47 N6 Pd2 129.7(3) . . ?
C44 N6 Pd2 123.4(3) . . ?
C39 N7 C42 105.5(4) . . ?
C39 N7 Pd2 128.8(3) . . ?
C42 N7 Pd2 125.5(3) . . ?
C37 N8 C34 107.3(4) . . ?
C37 N8 Pd2 128.9(3) . . ?
C34 N8 Pd2 123.7(3) . . ?
N3 Pd1 N1 177.79(14) . . ?
N3 Pd1 N2 92.14(17) . . ?
N1 Pd1 N2 87.74(16) . . ?
N3 Pd1 N4 87.83(17) . . ?
N1 Pd1 N4 92.24(15) . . ?
N2 Pd1 N4 178.67(14) . . ?
N6 Pd2 N7 92.09(15) . . ?
N6 Pd2 N5 87.87(14) . . ?
N7 Pd2 N5 177.72(15) . . ?
N6 Pd2 N8 177.90(15) . . ?
N7 Pd2 N8 87.92(15) . . ?
N5 Pd2 N8 92.03(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.2(5) . . . . ?
C20 C1 C2 C3 174.5(4) . . . . ?
C1 C2 C3 C4 -0.6(5) . . . . ?
C2 C3 C4 C5 -171.4(5) . . . . ?
C2 C3 C4 N1 1.0(5) . . . . ?
N1 C4 C5 C6 -0.7(8) . . . . ?
C3 C4 C5 C6 170.5(5) . . . . ?
C4 C5 C6 N4 6.3(8) . . . . ?
C4 C5 C6 C7 -168.6(5) . . . . ?
C5 C6 C7 C8 174.3(5) . . . . ?
N4 C6 C7 C8 -1.3(6) . . . . ?
C6 C7 C8 C9 1.5(7) . . . . ?
C7 C8 C9 N4 -1.2(7) . . . . ?
C7 C8 C9 C10 -177.7(5) . . . . ?
N4 C9 C10 C11 29.7(7) . . . . ?
C8 C9 C10 C11 -154.3(6) . . . . ?
N4 C9 C10 C27 153.0(5) . . . . ?
C8 C9 C10 C27 -31.0(7) . . . . ?
N4 C9 C10 C25 -91.7(6) . . . . ?
C8 C9 C10 C25 84.3(7) . . . . ?
C9 C10 C11 N3 -35.0(7) . . . . ?
C27 C10 C11 N3 -157.2(5) . . . . ?
C25 C10 C11 N3 87.3(6) . . . . ?
C9 C10 C11 C12 151.6(5) . . . . ?
C27 C10 C11 C12 29.4(7) . . . . ?
C25 C10 C11 C12 -86.2(7) . . . . ?
N3 C11 C12 C13 1.0(7) . . . . ?
C10 C11 C12 C13 175.3(5) . . . . ?
C11 C12 C13 C14 -1.5(7) . . . . ?
C12 C13 C14 C15 -172.6(5) . . . . ?
C12 C13 C14 N3 1.6(6) . . . . ?
N3 C14 C15 C16 -1.2(9) . . . . ?
C13 C14 C15 C16 172.1(5) . . . . ?
C14 C15 C16 N2 4.1(9) . . . . ?
C14 C15 C16 C17 -170.4(5) . . . . ?
C15 C16 C17 C18 173.9(5) . . . . ?
N2 C16 C17 C18 -1.2(6) . . . . ?
C16 C17 C18 C19 1.4(6) . . . . ?
C17 C18 C19 N2 -1.2(6) . . . . ?
C17 C18 C19 C20 -175.9(5) . . . . ?
N1 C1 C20 C19 -37.6(6) . . . . ?
C2 C1 C20 C19 148.6(5) . . . . ?
N1 C1 C20 C21 -159.9(4) . . . . ?
C2 C1 C20 C21 26.3(6) . . . . ?
N1 C1 C20 C23 83.8(6) . . . . ?
C2 C1 C20 C23 -90.0(6) . . . . ?
N2 C19 C20 C1 35.0(7) . . . . ?
C18 C19 C20 C1 -151.0(5) . . . . ?
N2 C19 C20 C21 157.4(5) . . . . ?
C18 C19 C20 C21 -28.7(7) . . . . ?
N2 C19 C20 C23 -87.6(6) . . . . ?
C18 C19 C20 C23 86.4(6) . . . . ?
C1 C20 C21 C22 62.0(6) . . . . ?
C19 C20 C21 C22 -62.4(6) . . . . ?
C23 C20 C21 C22 -178.9(5) . . . . ?
C1 C20 C23 C24 -65.0(7) . . . . ?
C19 C20 C23 C24 59.2(7) . . . . ?
C21 C20 C23 C24 176.5(5) . . . . ?
C11 C10 C25 C26 -63.2(8) . . . . ?
C9 C10 C25 C26 61.7(9) . . . . ?
C27 C10 C25 C26 178.5(7) . . . . ?
C11 C10 C27 C28 62.1(7) . . . . ?
C9 C10 C27 C28 -63.3(7) . . . . ?
C25 C10 C27 C28 179.0(6) . . . . ?
N5 C29 C30 C31 1.0(6) . . . . ?
C48 C29 C30 C31 178.9(5) . . . . ?
C29 C30 C31 C32 -1.0(7) . . . . ?
C30 C31 C32 C33 -172.6(5) . . . . ?
C30 C31 C32 N5 0.7(6) . . . . ?
N5 C32 C33 C34 -4.3(8) . . . . ?
C31 C32 C33 C34 168.0(5) . . . . ?
C32 C33 C34 N8 2.9(8) . . . . ?
C32 C33 C34 C35 -168.8(5) . . . . ?
C33 C34 C35 C36 171.5(5) . . . . ?
N8 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C37 1.2(6) . . . . ?
C35 C36 C37 N8 -0.7(6) . . . . ?
C35 C36 C37 C38 -178.0(5) . . . . ?
N8 C37 C38 C39 32.7(7) . . . . ?
C36 C37 C38 C39 -150.5(5) . . . . ?
N8 C37 C38 C53 154.5(5) . . . . ?
C36 C37 C38 C53 -28.6(7) . . . . ?
N8 C37 C38 C55 -88.5(6) . . . . ?
C36 C37 C38 C55 88.4(7) . . . . ?
C37 C38 C39 N7 -34.5(7) . . . . ?
C53 C38 C39 N7 -156.2(5) . . . . ?
C55 C38 C39 N7 86.8(6) . . . . ?
C37 C38 C39 C40 149.6(5) . . . . ?
C53 C38 C39 C40 27.8(7) . . . . ?
C55 C38 C39 C40 -89.2(7) . . . . ?
N7 C39 C40 C41 -0.8(6) . . . . ?
C38 C39 C40 C41 175.7(5) . . . . ?
C39 C40 C41 C42 0.1(7) . . . . ?
C40 C41 C42 C43 -173.6(5) . . . . ?
C40 C41 C42 N7 0.6(6) . . . . ?
C41 C42 C43 C44 170.4(6) . . . . ?
N7 C42 C43 C44 -3.2(9) . . . . ?
C42 C43 C44 C45 -169.5(6) . . . . ?
C42 C43 C44 N6 4.5(9) . . . . ?
C43 C44 C45 C46 173.6(5) . . . . ?
N6 C44 C45 C46 -1.3(6) . . . . ?
C44 C45 C46 C47 1.7(7) . . . . ?
C45 C46 C47 N6 -1.6(6) . . . . ?
C45 C46 C47 C48 -177.7(5) . . . . ?
N5 C29 C48 C47 -28.0(8) . . . . ?
C30 C29 C48 C47 154.5(5) . . . . ?
N5 C29 C48 C51 -150.0(5) . . . . ?
C30 C29 C48 C51 32.4(7) . . . . ?
N5 C29 C48 C49 91.0(7) . . . . ?
C30 C29 C48 C49 -86.5(7) . . . . ?
N6 C47 C48 C29 29.5(8) . . . . ?
C46 C47 C48 C29 -155.1(5) . . . . ?
N6 C47 C48 C51 151.6(5) . . . . ?
C46 C47 C48 C51 -32.9(7) . . . . ?
N6 C47 C48 C49 -90.8(6) . . . . ?
C46 C47 C48 C49 84.7(7) . . . . ?
C29 C48 C49 C50 -54.8(9) . . . . ?
C47 C48 C49 C50 68.4(8) . . . . ?
C51 C48 C49 C50 -173.9(7) . . . . ?
C29 C48 C51 C52 59.5(7) . . . . ?
C47 C48 C51 C52 -65.4(7) . . . . ?
C49 C48 C51 C52 178.4(6) . . . . ?
C39 C38 C53 C54 61.6(7) . . . . ?
C37 C38 C53 C54 -62.6(7) . . . . ?
C55 C38 C53 C54 179.5(6) . . . . ?
C39 C38 C55 C56 -62.9(8) . . . . ?
C37 C38 C55 C56 60.9(8) . . . . ?
C53 C38 C55 C56 179.0(6) . . . . ?
C2 C1 N1 C4 0.8(5) . . . . ?
C20 C1 N1 C4 -173.8(4) . . . . ?
C2 C1 N1 Pd1 -173.2(3) . . . . ?
C20 C1 N1 Pd1 12.2(6) . . . . ?
C5 C4 N1 C1 171.5(4) . . . . ?
C3 C4 N1 C1 -1.1(5) . . . . ?
C5 C4 N1 Pd1 -14.1(6) . . . . ?
C3 C4 N1 Pd1 173.3(3) . . . . ?
C18 C19 N2 C16 0.4(5) . . . . ?
C20 C19 N2 C16 175.2(4) . . . . ?
C18 C19 N2 Pd1 177.9(3) . . . . ?
C20 C19 N2 Pd1 -7.3(7) . . . . ?
C15 C16 N2 C19 -174.9(5) . . . . ?
C17 C16 N2 C19 0.5(5) . . . . ?
C15 C16 N2 Pd1 7.4(7) . . . . ?
C17 C16 N2 Pd1 -177.2(3) . . . . ?
C12 C11 N3 C14 0.0(6) . . . . ?
C10 C11 N3 C14 -174.2(5) . . . . ?
C12 C11 N3 Pd1 -173.4(4) . . . . ?
C10 C11 N3 Pd1 12.3(7) . . . . ?
C15 C14 N3 C11 173.4(5) . . . . ?
C13 C14 N3 C11 -1.0(6) . . . . ?
C15 C14 N3 Pd1 -12.7(7) . . . . ?
C13 C14 N3 Pd1 172.9(3) . . . . ?
C8 C9 N4 C6 0.4(6) . . . . ?
C10 C9 N4 C6 176.9(4) . . . . ?
C8 C9 N4 Pd1 -178.7(4) . . . . ?
C10 C9 N4 Pd1 -2.3(7) . . . . ?
C5 C6 N4 C9 -175.2(4) . . . . ?
C7 C6 N4 C9 0.5(5) . . . . ?
C5 C6 N4 Pd1 4.0(6) . . . . ?
C7 C6 N4 Pd1 179.7(3) . . . . ?
C30 C29 N5 C32 -0.6(6) . . . . ?
C48 C29 N5 C32 -178.4(5) . . . . ?
C30 C29 N5 Pd2 -178.9(3) . . . . ?
C48 C29 N5 Pd2 3.2(8) . . . . ?
C33 C32 N5 C29 173.5(5) . . . . ?
C31 C32 N5 C29 -0.1(5) . . . . ?
C33 C32 N5 Pd2 -8.1(6) . . . . ?
C31 C32 N5 Pd2 178.4(3) . . . . ?
C46 C47 N6 C44 0.8(6) . . . . ?
C48 C47 N6 C44 176.8(5) . . . . ?
C46 C47 N6 Pd2 177.5(3) . . . . ?
C48 C47 N6 Pd2 -6.5(7) . . . . ?
C43 C44 N6 C47 -174.8(5) . . . . ?
C45 C44 N6 C47 0.3(5) . . . . ?
C43 C44 N6 Pd2 8.2(7) . . . . ?
C45 C44 N6 Pd2 -176.7(3) . . . . ?
C40 C39 N7 C42 1.1(5) . . . . ?
C38 C39 N7 C42 -175.4(5) . . . . ?
C40 C39 N7 Pd2 -174.3(3) . . . . ?
C38 C39 N7 Pd2 9.2(7) . . . . ?
C41 C42 N7 C39 -1.1(5) . . . . ?
C43 C42 N7 C39 173.5(5) . . . . ?
C41 C42 N7 Pd2 174.5(3) . . . . ?
C43 C42 N7 Pd2 -10.8(6) . . . . ?
C36 C37 N8 C34 -0.1(5) . . . . ?
C38 C37 N8 C34 177.2(5) . . . . ?
C36 C37 N8 Pd2 176.9(3) . . . . ?
C38 C37 N8 Pd2 -5.8(7) . . . . ?
C33 C34 N8 C37 -172.2(4) . . . . ?
C35 C34 N8 C37 0.9(5) . . . . ?
C33 C34 N8 Pd2 10.6(6) . . . . ?
C35 C34 N8 Pd2 -176.3(3) . . . . ?
C11 N3 Pd1 N1 103(4) . . . . ?
C14 N3 Pd1 N1 -70(4) . . . . ?
C11 N3 Pd1 N2 -170.2(4) . . . . ?
C14 N3 Pd1 N2 17.3(4) . . . . ?
C11 N3 Pd1 N4 11.1(4) . . . . ?
C14 N3 Pd1 N4 -161.3(4) . . . . ?
C1 N1 Pd1 N3 99(4) . . . . ?
C4 N1 Pd1 N3 -74(4) . . . . ?
C1 N1 Pd1 N2 11.9(4) . . . . ?
C4 N1 Pd1 N2 -161.2(3) . . . . ?
C1 N1 Pd1 N4 -169.4(4) . . . . ?
C4 N1 Pd1 N4 17.5(3) . . . . ?
C19 N2 Pd1 N3 168.0(4) . . . . ?
C16 N2 Pd1 N3 -14.8(4) . . . . ?
C19 N2 Pd1 N1 -14.2(4) . . . . ?
C16 N2 Pd1 N1 162.9(4) . . . . ?
C19 N2 Pd1 N4 -103(7) . . . . ?
C16 N2 Pd1 N4 74(7) . . . . ?
C9 N4 Pd1 N3 -16.0(4) . . . . ?
C6 N4 Pd1 N3 165.0(3) . . . . ?
C9 N4 Pd1 N1 166.2(4) . . . . ?
C6 N4 Pd1 N1 -12.8(3) . . . . ?
C9 N4 Pd1 N2 -105(7) . . . . ?
C6 N4 Pd1 N2 76(7) . . . . ?
C47 N6 Pd2 N7 168.6(4) . . . . ?
C44 N6 Pd2 N7 -15.2(4) . . . . ?
C47 N6 Pd2 N5 -13.7(4) . . . . ?
C44 N6 Pd2 N5 162.5(4) . . . . ?
C47 N6 Pd2 N8 -101(4) . . . . ?
C44 N6 Pd2 N8 75(4) . . . . ?
C39 N7 Pd2 N6 -168.6(4) . . . . ?
C42 N7 Pd2 N6 16.8(4) . . . . ?
C39 N7 Pd2 N5 102(4) . . . . ?
C42 N7 Pd2 N5 -72(4) . . . . ?
C39 N7 Pd2 N8 13.5(4) . . . . ?
C42 N7 Pd2 N8 -161.1(4) . . . . ?
C29 N5 Pd2 N6 15.3(4) . . . . ?
C32 N5 Pd2 N6 -162.8(4) . . . . ?
C29 N5 Pd2 N7 104(4) . . . . ?
C32 N5 Pd2 N7 -74(4) . . . . ?
C29 N5 Pd2 N8 -166.8(4) . . . . ?
C32 N5 Pd2 N8 15.1(4) . . . . ?
C37 N8 Pd2 N6 -105(4) . . . . ?
C34 N8 Pd2 N6 71(4) . . . . ?
C37 N8 Pd2 N7 -15.1(4) . . . . ?
C34 N8 Pd2 N7 161.5(3) . . . . ?
C37 N8 Pd2 N5 167.2(4) . . . . ?
C34 N8 Pd2 N5 -16.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.218
_database_code_depnum_ccdc_archive 'CCDC 930501'

data_publication_text
_journal_name_full               Chem.-Eur.J.
_journal_coden_cambridge         1220
_publ_contact_author_name        'Dr. A. Srinivasan'
_publ_contact_author_address     
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
_publ_contact_author_email       srini@niser.ac.in
_publ_contact_author_phone       +91-674-2304077
_publ_contact_author_fax         +91-674-2302436
loop_
_publ_author_name
_publ_author_address
'S.Dr. A. Srinivasan'
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
'D.M. G. Derry Holladay'
;Research Scholar,
Photosciences and Photonics Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;
'G.T. Gourav'
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
;
A.Dr. Arun Kumar
;
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
'R.Dr. M. L. P. Reddy'
;Inorganic Chemistry Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;

# Attachment 'Zn Cp (New).cif'


data_derry_clzn_1_2r_0m
#TrackingRef 'Zn Cp (New).cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H30 N4 Zn'
_chemical_formula_weight         487.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  -P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1113(5)
_cell_length_b                   12.3679(6)
_cell_length_c                   16.5343(7)
_cell_angle_alpha                90.498(3)
_cell_angle_beta                 103.219(3)
_cell_angle_gamma                103.893(3)
_cell_volume                     2335.23(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6747
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      23.06

_exptl_crystal_description       prizm
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8909
_exptl_absorpt_correction_T_max  0.9285
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26106
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.42
_reflns_number_total             8506
_reflns_number_gt                6219
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1064P)²+9.3561P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8506
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.2463
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.94649(7) 0.69861(6) 0.98287(4) 0.0391(2) Uani 1 1 d . . .
Zn1B Zn 0.97072(7) 0.79576(7) 0.49054(5) 0.0439(3) Uani 1 1 d . . .
N1A N 0.8088(4) 0.7423(5) 1.0058(3) 0.0384(12) Uani 1 1 d . . .
N2A N 0.8431(5) 0.6079(4) 0.8832(3) 0.0388(12) Uani 1 1 d . . .
N3A N 1.0836(5) 0.6491(4) 0.9639(3) 0.0390(12) Uani 1 1 d . . .
N4A N 1.0478(4) 0.7830(5) 1.0865(3) 0.0379(12) Uani 1 1 d . . .
N1B N 0.8164(5) 0.7192(5) 0.5094(3) 0.0470(14) Uani 1 1 d . . .
N4B N 0.8884(5) 0.8654(5) 0.3957(3) 0.0417(13) Uani 1 1 d . . .
N3B N 1.1242(5) 0.8747(5) 0.4722(3) 0.0420(13) Uani 1 1 d . . .
N2B N 1.0540(5) 0.7331(5) 0.5887(3) 0.0476(14) Uani 1 1 d . . .
C13A C 0.7036(6) 0.7362(6) 0.9532(4) 0.0463(16) Uani 1 1 d . . .
C12A C 0.6761(6) 0.7000(7) 0.8621(5) 0.0521(18) Uani 1 1 d . . .
C28A C 0.7323(6) 0.6091(6) 0.8452(4) 0.0446(16) Uani 1 1 d . . .
C25A C 0.8658(6) 0.5137(5) 0.8484(4) 0.0424(15) Uani 1 1 d . . .
C26A C 0.7635(7) 0.4592(6) 0.7881(4) 0.0539(19) Uani 1 1 d . . .
H26A H 0.7537 0.3939 0.7562 0.065 Uiso 1 1 calc R . .
C27A C 0.6832(7) 0.5179(6) 0.7851(5) 0.0554(19) Uani 1 1 d . . .
H27A H 0.6087 0.5017 0.7499 0.066 Uiso 1 1 calc R . .
C11A C 0.9722(6) 0.4873(5) 0.8678(4) 0.0438(16) Uani 1 1 d . . .
H11A H 0.9756 0.4210 0.8427 0.053 Uiso 1 1 calc R . .
C24A C 1.0745(6) 0.5479(6) 0.9201(4) 0.0428(16) Uani 1 1 d . . .
C21A C 1.1946(6) 0.6895(6) 1.0018(4) 0.0425(15) Uani 1 1 d . . .
C22A C 1.2631(7) 0.6149(7) 0.9868(5) 0.056(2) Uani 1 1 d . . .
H22A H 1.3431 0.6235 1.0077 0.067 Uiso 1 1 calc R . .
C23A C 1.1862(7) 0.5280(7) 0.9349(5) 0.055(2) Uani 1 1 d . . .
H23A H 1.2050 0.4668 0.9135 0.066 Uiso 1 1 calc R . .
C10A C 1.2374(6) 0.8022(6) 1.0488(4) 0.0445(16) Uani 1 1 d . . .
C7A C 1.2161(6) 0.8913(7) 0.9862(5) 0.0515(18) Uani 1 1 d . . .
H7A1 H 1.1326 0.8774 0.9623 0.062 Uiso 1 1 calc R . .
H7A2 H 1.2416 0.9641 1.0162 0.062 Uiso 1 1 calc R . .
C8A C 1.2782(8) 0.8946(9) 0.9156(6) 0.076(3) Uani 1 1 d . . .
H8A1 H 1.2603 0.9517 0.8796 0.114 Uiso 1 1 calc R . .
H8A2 H 1.2522 0.8236 0.8844 0.114 Uiso 1 1 calc R . .
H8A3 H 1.3612 0.9106 0.9383 0.114 Uiso 1 1 calc R . .
C20A C 1.1650(6) 0.8046(6) 1.1114(4) 0.0417(15) Uani 1 1 d . . .
C17A C 1.0070(6) 0.7999(6) 1.1573(4) 0.0398(14) Uani 1 1 d . . .
C18A C 1.1030(6) 0.8268(6) 1.2271(4) 0.0498(17) Uani 1 1 d . . .
H18A H 1.0999 0.8395 1.2820 0.060 Uiso 1 1 calc R . .
C19A C 1.2015(6) 0.8307(6) 1.1987(4) 0.0487(17) Uani 1 1 d . . .
H19A H 1.2781 0.8473 1.2307 0.058 Uiso 1 1 calc R . .
C9A C 0.8928(6) 0.7991(6) 1.1540(4) 0.0434(16) Uani 1 1 d . . .
H9A H 0.8753 0.8140 1.2042 0.052 Uiso 1 1 calc R . .
C16A C 0.7998(6) 0.7784(6) 1.0836(4) 0.0459(16) Uani 1 1 d . . .
C15A C 0.6879(7) 0.7960(7) 1.0765(5) 0.060(2) Uani 1 1 d . . .
H15A H 0.6594 0.8196 1.1194 0.072 Uiso 1 1 calc R . .
C14A C 0.6289(7) 0.7725(7) 0.9957(5) 0.060(2) Uani 1 1 d . . .
H14A H 0.5534 0.7789 0.9725 0.072 Uiso 1 1 calc R . .
C5A C 1.3695(6) 0.8243(7) 1.0926(5) 0.060(2) Uani 1 1 d . . .
H5A1 H 1.3778 0.7746 1.1374 0.072 Uiso 1 1 calc R . .
H5A2 H 1.4104 0.8046 1.0528 0.072 Uiso 1 1 calc R . .
C6A C 1.4302(7) 0.9433(9) 1.1284(6) 0.078(3) Uani 1 1 d . . .
H6A1 H 1.5110 0.9481 1.1536 0.118 Uiso 1 1 calc R . .
H6A2 H 1.3928 0.9632 1.1697 0.118 Uiso 1 1 calc R . .
H6A3 H 1.4248 0.9936 1.0846 0.118 Uiso 1 1 calc R . .
C1A C 0.5399(7) 0.6560(10) 0.8308(6) 0.079(3) Uani 1 1 d . . .
H1A1 H 0.5044 0.7165 0.8388 0.095 Uiso 1 1 calc R . .
H1A2 H 0.5216 0.6368 0.7714 0.095 Uiso 1 1 calc R . .
C2A C 0.4842(8) 0.5568(11) 0.8720(7) 0.098(4) Uani 1 1 d . . .
H2A1 H 0.4012 0.5365 0.8487 0.147 Uiso 1 1 calc R . .
H2A2 H 0.4993 0.5751 0.9307 0.147 Uiso 1 1 calc R . .
H2A3 H 0.5164 0.4952 0.8630 0.147 Uiso 1 1 calc R . .
C3A C 0.7159(9) 0.8023(8) 0.8114(6) 0.075(3) Uani 1 1 d . . .
H3A1 H 0.6956 0.7768 0.7530 0.090 Uiso 1 1 calc R . .
H3A2 H 0.6708 0.8557 0.8173 0.090 Uiso 1 1 calc R . .
C4A C 0.8447(9) 0.8630(8) 0.8348(6) 0.077(3) Uani 1 1 d . . .
H4A1 H 0.8588 0.9235 0.7996 0.115 Uiso 1 1 calc R . .
H4A2 H 0.8909 0.8120 0.8278 0.115 Uiso 1 1 calc R . .
H4A3 H 0.8659 0.8917 0.8918 0.115 Uiso 1 1 calc R . .
C16B C 0.7999(7) 0.6785(6) 0.5859(5) 0.0529(18) Uani 1 1 d . . .
C15B C 0.6781(8) 0.6351(8) 0.5764(6) 0.071(2) Uani 1 1 d . . .
H15B H 0.6412 0.6057 0.6177 0.085 Uiso 1 1 calc R . .
C14B C 0.6256(8) 0.6440(8) 0.4973(6) 0.074(3) Uani 1 1 d . . .
H14B H 0.5460 0.6189 0.4730 0.088 Uiso 1 1 calc R . .
C13B C 0.7124(6) 0.6984(6) 0.4570(5) 0.0498(17) Uani 1 1 d . . .
C12B C 0.6936(6) 0.7275(7) 0.3664(5) 0.0523(18) Uani 1 1 d . . .
C3B C 0.5645(8) 0.7310(9) 0.3326(6) 0.075(3) Uani 1 1 d . . .
H3B1 H 0.5535 0.7446 0.2739 0.090 Uiso 1 1 calc R . .
H3B2 H 0.5155 0.6575 0.3364 0.090 Uiso 1 1 calc R . .
C4B C 0.5192(8) 0.8166(10) 0.3744(7) 0.086(3) Uani 1 1 d . . .
H4B1 H 0.4384 0.8099 0.3479 0.129 Uiso 1 1 calc R . .
H4B2 H 0.5642 0.8904 0.3692 0.129 Uiso 1 1 calc R . .
H4B3 H 0.5267 0.8032 0.4323 0.129 Uiso 1 1 calc R . .
C1B C 0.7137(9) 0.6322(7) 0.3127(6) 0.070(2) Uani 1 1 d . . .
H1B1 H 0.6584 0.5634 0.3187 0.084 Uiso 1 1 calc R . .
H1B2 H 0.6942 0.6491 0.2548 0.084 Uiso 1 1 calc R . .
C2B C 0.8326(10) 0.6108(8) 0.3309(7) 0.088(3) Uani 1 1 d . . .
H2B1 H 0.8329 0.5509 0.2937 0.131 Uiso 1 1 calc R . .
H2B2 H 0.8526 0.5905 0.3873 0.131 Uiso 1 1 calc R . .
H2B3 H 0.8887 0.6770 0.3234 0.131 Uiso 1 1 calc R . .
C28B C 0.7746(6) 0.8366(6) 0.3574(4) 0.0457(16) Uani 1 1 d . . .
C27B C 0.7499(7) 0.9204(7) 0.3028(4) 0.0549(19) Uani 1 1 d . . .
H27B H 0.6773 0.9196 0.2683 0.066 Uiso 1 1 calc R . .
C26B C 0.8484(7) 1.0005(7) 0.3093(4) 0.0501(17) Uani 1 1 d . . .
H26B H 0.8565 1.0658 0.2814 0.060 Uiso 1 1 calc R . .
C25B C 0.9376(6) 0.9672(5) 0.3667(4) 0.0409(15) Uani 1 1 d . . .
C11B C 1.0562(6) 1.0144(6) 0.3842(4) 0.0437(16) Uani 1 1 d . . .
H11B H 1.0797 1.0829 0.3624 0.052 Uiso 1 1 calc R . .
C24B C 1.1436(6) 0.9721(6) 0.4299(4) 0.0452(16) Uani 1 1 d . . .
C21B C 1.2304(6) 0.8519(6) 0.5016(4) 0.0487(17) Uani 1 1 d . . .
C10B C 1.2444(7) 0.7515(7) 0.5492(5) 0.058(2) Uani 1 1 d . . .
C7B C 1.2085(14) 0.6457(10) 0.4885(7) 0.109(4) Uani 1 1 d D . .
H7B1 H 1.2828 0.6333 0.4832 0.131 Uiso 1 1 calc R . .
H7B2 H 1.1772 0.5862 0.5211 0.131 Uiso 1 1 calc R . .
C20B C 1.1675(7) 0.7307(6) 0.6108(5) 0.0521(18) Uani 1 1 d . . .
C17B C 1.0071(7) 0.6987(6) 0.6567(4) 0.0522(18) Uani 1 1 d . . .
C9B C 0.8886(7) 0.6756(6) 0.6536(5) 0.0548(19) Uani 1 1 d . . .
H9B H 0.8667 0.6560 0.7029 0.066 Uiso 1 1 calc R . .
C18B C 1.0971(9) 0.6798(7) 0.7217(5) 0.071(2) Uani 1 1 d . . .
H18B H 1.0900 0.6594 0.7746 0.085 Uiso 1 1 calc R . .
C19B C 1.1953(9) 0.6968(8) 0.6932(5) 0.068(2) Uani 1 1 d . . .
H19B H 1.2677 0.6879 0.7221 0.082 Uiso 1 1 calc R . .
C5B C 1.3759(8) 0.7661(9) 0.5957(6) 0.078(3) Uani 1 1 d . . .
H5B1 H 1.3832 0.6983 0.6233 0.093 Uiso 1 1 calc R . .
H5B2 H 1.4225 0.7741 0.5546 0.093 Uiso 1 1 calc R . .
C6B C 1.4277(9) 0.8650(11) 0.6604(7) 0.095(4) Uani 1 1 d . . .
H6B1 H 1.5080 0.8668 0.6854 0.143 Uiso 1 1 calc R . .
H6B2 H 1.3840 0.8573 0.7026 0.143 Uiso 1 1 calc R . .
H6B3 H 1.4238 0.9331 0.6337 0.143 Uiso 1 1 calc R . .
C22B C 1.3178(7) 0.9327(7) 0.4780(5) 0.063(2) Uani 1 1 d . . .
H22B H 1.3972 0.9347 0.4895 0.076 Uiso 1 1 calc R . .
C23B C 1.2651(7) 1.0090(7) 0.4347(5) 0.058(2) Uani 1 1 d . . .
H23B H 1.3024 1.0726 0.4127 0.070 Uiso 1 1 calc R . .
C8B C 1.140(4) 0.6187(18) 0.4126(14) 0.43(3) Uani 1 1 d D . .
H8B1 H 1.1022 0.5405 0.4073 0.638 Uiso 1 1 calc R . .
H8B2 H 1.1862 0.6353 0.3722 0.638 Uiso 1 1 calc R . .
H8B3 H 1.0817 0.6609 0.4035 0.638 Uiso 1 1 calc R . .


_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
Zn1A N2A 1.973(5) . ?
Zn1A N4A 1.980(5) . ?
Zn1A N1A 1.985(5) . ?
Zn1A N3A 1.989(5) . ?
Zn1B N3B 1.972(6) . ?
Zn1B N2B 1.974(6) . ?
Zn1B N1B 1.977(6) . ?
Zn1B N4B 1.978(6) . ?
N1A C13A 1.353(9) . ?
N1A C16A 1.392(8) . ?
N2A C28A 1.349(9) . ?
N2A C25A 1.407(8) . ?
N3A C21A 1.318(9) . ?
N3A C24A 1.408(8) . ?
N4A C20A 1.343(8) . ?
N4A C17A 1.403(8) . ?
N1B C13B 1.321(9) . ?
N1B C16B 1.404(9) . ?
N4B C28B 1.337(9) . ?
N4B C25B 1.397(9) . ?
N3B C21B 1.365(9) . ?
N3B C24B 1.396(9) . ?
N2B C20B 1.348(10) . ?
N2B C17B 1.398(9) . ?
C13A C14A 1.411(10) . ?
C13A C12A 1.507(10) . ?
C12A C28A 1.500(10) . ?
C12A C3A 1.563(12) . ?
C12A C1A 1.568(11) . ?
C28A C27A 1.415(10) . ?
C25A C11A 1.373(10) . ?
C25A C26A 1.415(10) . ?
C26A C27A 1.339(11) . ?
C26A H26A 0.9300 . ?
C27A H27A 0.9300 . ?
C11A C24A 1.378(10) . ?
C11A H11A 0.9300 . ?
C24A C23A 1.400(10) . ?
C21A C22A 1.435(9) . ?
C21A C10A 1.505(10) . ?
C22A C23A 1.377(12) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C10A C20A 1.506(9) . ?
C10A C7A 1.545(10) . ?
C10A C5A 1.554(9) . ?
C7A C8A 1.522(11) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A H8A1 0.9600 . ?
C8A H8A2 0.9600 . ?
C8A H8A3 0.9600 . ?
C20A C19A 1.419(9) . ?
C17A C9A 1.369(9) . ?
C17A C18A 1.410(10) . ?
C18A C19A 1.370(10) . ?
C18A H18A 0.9300 . ?
C19A H19A 0.9300 . ?
C9A C16A 1.395(10) . ?
C9A H9A 0.9300 . ?
C16A C15A 1.404(10) . ?
C15A C14A 1.355(11) . ?
C15A H15A 0.9300 . ?
C14A H14A 0.9300 . ?
C5A C6A 1.525(13) . ?
C5A H5A1 0.9700 . ?
C5A H5A2 0.9700 . ?
C6A H6A1 0.9600 . ?
C6A H6A2 0.9600 . ?
C6A H6A3 0.9600 . ?
C1A C2A 1.502(16) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
C3A C4A 1.518(14) . ?
C3A H3A1 0.9700 . ?
C3A H3A2 0.9700 . ?
C4A H4A1 0.9600 . ?
C4A H4A2 0.9600 . ?
C4A H4A3 0.9600 . ?
C16B C9B 1.370(11) . ?
C16B C15B 1.415(11) . ?
C15B C14B 1.336(13) . ?
C15B H15B 0.9300 . ?
C14B C13B 1.409(11) . ?
C14B H14B 0.9300 . ?
C13B C12B 1.524(10) . ?
C12B C28B 1.497(10) . ?
C12B C3B 1.547(11) . ?
C12B C1B 1.566(11) . ?
C3B C4B 1.530(14) . ?
C3B H3B1 0.9700 . ?
C3B H3B2 0.9700 . ?
C4B H4B1 0.9600 . ?
C4B H4B2 0.9600 . ?
C4B H4B3 0.9600 . ?
C1B C2B 1.490(14) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B H2B1 0.9600 . ?
C2B H2B2 0.9600 . ?
C2B H2B3 0.9600 . ?
C28B C27B 1.421(11) . ?
C27B C26B 1.338(11) . ?
C27B H27B 0.9300 . ?
C26B C25B 1.410(10) . ?
C26B H26B 0.9300 . ?
C25B C11B 1.375(10) . ?
C11B C24B 1.368(10) . ?
C11B H11B 0.9300 . ?
C24B C23B 1.416(10) . ?
C21B C22B 1.400(11) . ?
C21B C10B 1.500(11) . ?
C10B C20B 1.515(11) . ?
C10B C7B 1.553(13) . ?
C10B C5B 1.569(11) . ?
C7B C8B 1.326(16) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C20B C19B 1.418(11) . ?
C17B C9B 1.383(11) . ?
C17B C18B 1.410(12) . ?
C9B H9B 0.9300 . ?
C18B C19B 1.349(13) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C5B C6B 1.528(15) . ?
C5B H5B1 0.9700 . ?
C5B H5B2 0.9700 . ?
C6B H6B1 0.9600 . ?
C6B H6B2 0.9600 . ?
C6B H6B3 0.9600 . ?
C22B C23B 1.379(12) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C8B H8B1 0.9600 . ?
C8B H8B2 0.9600 . ?
C8B H8B3 0.9600 . ?

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
N2A Zn1A N4A 177.0(2) . . ?
N2A Zn1A N1A 89.1(2) . . ?
N4A Zn1A N1A 90.5(2) . . ?
N2A Zn1A N3A 91.3(2) . . ?
N4A Zn1A N3A 88.9(2) . . ?
N1A Zn1A N3A 177.2(2) . . ?
N3B Zn1B N2B 88.5(2) . . ?
N3B Zn1B N1B 179.0(2) . . ?
N2B Zn1B N1B 91.8(2) . . ?
N3B Zn1B N4B 91.1(2) . . ?
N2B Zn1B N4B 177.1(2) . . ?
N1B Zn1B N4B 88.5(2) . . ?
C13A N1A C16A 106.1(5) . . ?
C13A N1A Zn1A 128.5(4) . . ?
C16A N1A Zn1A 125.2(4) . . ?
C28A N2A C25A 106.7(6) . . ?
C28A N2A Zn1A 128.3(4) . . ?
C25A N2A Zn1A 124.0(5) . . ?
C21A N3A C24A 107.6(5) . . ?
C21A N3A Zn1A 127.4(4) . . ?
C24A N3A Zn1A 123.7(5) . . ?
C20A N4A C17A 106.6(5) . . ?
C20A N4A Zn1A 127.3(4) . . ?
C17A N4A Zn1A 123.4(4) . . ?
C13B N1B C16B 107.4(6) . . ?
C13B N1B Zn1B 128.9(5) . . ?
C16B N1B Zn1B 123.7(5) . . ?
C28B N4B C25B 107.4(6) . . ?
C28B N4B Zn1B 127.8(5) . . ?
C25B N4B Zn1B 124.0(4) . . ?
C21B N3B C24B 107.1(6) . . ?
C21B N3B Zn1B 128.4(5) . . ?
C24B N3B Zn1B 124.4(5) . . ?
C20B N2B C17B 106.2(6) . . ?
C20B N2B Zn1B 129.0(5) . . ?
C17B N2B Zn1B 124.0(5) . . ?
N1A C13A C14A 110.1(6) . . ?
N1A C13A C12A 123.2(6) . . ?
C14A C13A C12A 126.6(7) . . ?
C28A C12A C13A 112.8(6) . . ?
C28A C12A C3A 109.5(6) . . ?
C13A C12A C3A 109.9(7) . . ?
C28A C12A C1A 108.7(7) . . ?
C13A C12A C1A 108.1(6) . . ?
C3A C12A C1A 107.6(7) . . ?
N2A C28A C27A 109.8(7) . . ?
N2A C28A C12A 123.4(6) . . ?
C27A C28A C12A 126.7(7) . . ?
C11A C25A N2A 124.1(6) . . ?
C11A C25A C26A 128.2(7) . . ?
N2A C25A C26A 107.6(6) . . ?
C27A C26A C25A 108.3(7) . . ?
C27A C26A H26A 125.9 . . ?
C25A C26A H26A 125.9 . . ?
C26A C27A C28A 107.6(7) . . ?
C26A C27A H27A 126.2 . . ?
C28A C27A H27A 126.2 . . ?
C25A C11A C24A 127.4(6) . . ?
C25A C11A H11A 116.3 . . ?
C24A C11A H11A 116.3 . . ?
C11A C24A C23A 128.3(7) . . ?
C11A C24A N3A 123.4(6) . . ?
C23A C24A N3A 108.1(7) . . ?
N3A C21A C22A 110.4(7) . . ?
N3A C21A C10A 121.7(6) . . ?
C22A C21A C10A 127.7(6) . . ?
C23A C22A C21A 105.8(7) . . ?
C23A C22A H22A 127.1 . . ?
C21A C22A H22A 127.1 . . ?
C22A C23A C24A 107.9(6) . . ?
C22A C23A H23A 126.0 . . ?
C24A C23A H23A 126.0 . . ?
C21A C10A C20A 108.1(6) . . ?
C21A C10A C7A 108.0(6) . . ?
C20A C10A C7A 108.4(6) . . ?
C21A C10A C5A 110.5(6) . . ?
C20A C10A C5A 111.0(6) . . ?
C7A C10A C5A 110.7(6) . . ?
C8A C7A C10A 114.8(7) . . ?
C8A C7A H7A1 108.6 . . ?
C10A C7A H7A1 108.6 . . ?
C8A C7A H7A2 108.6 . . ?
C10A C7A H7A2 108.6 . . ?
H7A1 C7A H7A2 107.6 . . ?
C7A C8A H8A1 109.5 . . ?
C7A C8A H8A2 109.5 . . ?
H8A1 C8A H8A2 109.5 . . ?
C7A C8A H8A3 109.5 . . ?
H8A1 C8A H8A3 109.5 . . ?
H8A2 C8A H8A3 109.5 . . ?
N4A C20A C19A 110.2(6) . . ?
N4A C20A C10A 120.3(6) . . ?
C19A C20A C10A 129.6(6) . . ?
C9A C17A N4A 123.1(6) . . ?
C9A C17A C18A 127.7(6) . . ?
N4A C17A C18A 108.9(6) . . ?
C19A C18A C17A 106.9(6) . . ?
C19A C18A H18A 126.5 . . ?
C17A C18A H18A 126.5 . . ?
C18A C19A C20A 107.3(6) . . ?
C18A C19A H19A 126.3 . . ?
C20A C19A H19A 126.3 . . ?
C17A C9A C16A 127.1(6) . . ?
C17A C9A H9A 116.4 . . ?
C16A C9A H9A 116.4 . . ?
N1A C16A C9A 123.3(6) . . ?
N1A C16A C15A 109.0(6) . . ?
C9A C16A C15A 127.6(6) . . ?
C14A C15A C16A 107.5(6) . . ?
C14A C15A H15A 126.2 . . ?
C16A C15A H15A 126.2 . . ?
C15A C14A C13A 107.1(7) . . ?
C15A C14A H14A 126.4 . . ?
C13A C14A H14A 126.4 . . ?
C6A C5A C10A 116.1(7) . . ?
C6A C5A H5A1 108.3 . . ?
C10A C5A H5A1 108.3 . . ?
C6A C5A H5A2 108.3 . . ?
C10A C5A H5A2 108.3 . . ?
H5A1 C5A H5A2 107.4 . . ?
C5A C6A H6A1 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 109.5 . . ?
C5A C6A H6A3 109.5 . . ?
H6A1 C6A H6A3 109.5 . . ?
H6A2 C6A H6A3 109.5 . . ?
C2A C1A C12A 115.9(8) . . ?
C2A C1A H1A1 108.3 . . ?
C12A C1A H1A1 108.3 . . ?
C2A C1A H1A2 108.3 . . ?
C12A C1A H1A2 108.3 . . ?
H1A1 C1A H1A2 107.4 . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C4A C3A C12A 116.9(7) . . ?
C4A C3A H3A1 108.1 . . ?
C12A C3A H3A1 108.1 . . ?
C4A C3A H3A2 108.1 . . ?
C12A C3A H3A2 108.1 . . ?
H3A1 C3A H3A2 107.3 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
C9B C16B N1B 124.6(7) . . ?
C9B C16B C15B 128.0(7) . . ?
N1B C16B C15B 107.2(7) . . ?
C14B C15B C16B 107.6(7) . . ?
C14B C15B H15B 126.2 . . ?
C16B C15B H15B 126.2 . . ?
C15B C14B C13B 107.9(8) . . ?
C15B C14B H14B 126.1 . . ?
C13B C14B H14B 126.1 . . ?
N1B C13B C14B 109.9(7) . . ?
N1B C13B C12B 123.4(6) . . ?
C14B C13B C12B 126.7(7) . . ?
C28B C12B C13B 111.1(6) . . ?
C28B C12B C3B 110.7(7) . . ?
C13B C12B C3B 109.4(7) . . ?
C28B C12B C1B 110.1(6) . . ?
C13B C12B C1B 109.3(7) . . ?
C3B C12B C1B 106.1(7) . . ?
C4B C3B C12B 117.8(7) . . ?
C4B C3B H3B1 107.9 . . ?
C12B C3B H3B1 107.9 . . ?
C4B C3B H3B2 107.9 . . ?
C12B C3B H3B2 107.9 . . ?
H3B1 C3B H3B2 107.2 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
C2B C1B C12B 118.0(7) . . ?
C2B C1B H1B1 107.8 . . ?
C12B C1B H1B1 107.8 . . ?
C2B C1B H1B2 107.8 . . ?
C12B C1B H1B2 107.8 . . ?
H1B1 C1B H1B2 107.1 . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N4B C28B C27B 108.6(7) . . ?
N4B C28B C12B 123.5(7) . . ?
C27B C28B C12B 127.5(7) . . ?
C26B C27B C28B 108.6(7) . . ?
C26B C27B H27B 125.7 . . ?
C28B C27B H27B 125.7 . . ?
C27B C26B C25B 107.0(7) . . ?
C27B C26B H26B 126.5 . . ?
C25B C26B H26B 126.5 . . ?
C11B C25B N4B 123.2(6) . . ?
C11B C25B C26B 127.8(7) . . ?
N4B C25B C26B 108.4(6) . . ?
C24B C11B C25B 127.5(7) . . ?
C24B C11B H11B 116.3 . . ?
C25B C11B H11B 116.3 . . ?
C11B C24B N3B 124.0(6) . . ?
C11B C24B C23B 127.2(7) . . ?
N3B C24B C23B 108.3(7) . . ?
N3B C21B C22B 109.8(7) . . ?
N3B C21B C10B 122.6(7) . . ?
C22B C21B C10B 127.6(7) . . ?
C21B C10B C20B 111.6(6) . . ?
C21B C10B C7B 110.1(7) . . ?
C20B C10B C7B 107.4(8) . . ?
C21B C10B C5B 110.1(7) . . ?
C20B C10B C5B 110.0(7) . . ?
C7B C10B C5B 107.4(8) . . ?
C8B C7B C10B 133.9(13) . . ?
C8B C7B H7B1 103.7 . . ?
C10B C7B H7B1 103.7 . . ?
C8B C7B H7B2 103.7 . . ?
C10B C7B H7B2 103.7 . . ?
H7B1 C7B H7B2 105.4 . . ?
N2B C20B C19B 110.2(7) . . ?
N2B C20B C10B 121.4(6) . . ?
C19B C20B C10B 128.1(8) . . ?
C9B C17B N2B 123.2(7) . . ?
C9B C17B C18B 127.7(7) . . ?
N2B C17B C18B 108.7(7) . . ?
C16B C9B C17B 127.1(7) . . ?
C16B C9B H9B 116.4 . . ?
C17B C9B H9B 116.4 . . ?
C19B C18B C17B 107.7(7) . . ?
C19B C18B H18B 126.2 . . ?
C17B C18B H18B 126.2 . . ?
C18B C19B C20B 107.1(8) . . ?
C18B C19B H19B 126.4 . . ?
C20B C19B H19B 126.4 . . ?
C6B C5B C10B 115.7(7) . . ?
C6B C5B H5B1 108.4 . . ?
C10B C5B H5B1 108.4 . . ?
C6B C5B H5B2 108.4 . . ?
C10B C5B H5B2 108.4 . . ?
H5B1 C5B H5B2 107.4 . . ?
C5B C6B H6B1 109.5 . . ?
C5B C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5B C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C23B C22B C21B 107.6(7) . . ?
C23B C22B H22B 126.2 . . ?
C21B C22B H22B 126.2 . . ?
C22B C23B C24B 107.2(7) . . ?
C22B C23B H23B 126.4 . . ?
C24B C23B H23B 126.4 . . ?
C7B C8B H8B1 109.5 . . ?
C7B C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C7B C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2A Zn1A N1A C13A -18.3(6) . . . . ?
N4A Zn1A N1A C13A 164.7(6) . . . . ?
N3A Zn1A N1A C13A -116(5) . . . . ?
N2A Zn1A N1A C16A 156.4(6) . . . . ?
N4A Zn1A N1A C16A -20.6(6) . . . . ?
N3A Zn1A N1A C16A 59(5) . . . . ?
N4A Zn1A N2A C28A 97(4) . . . . ?
N1A Zn1A N2A C28A 13.5(6) . . . . ?
N3A Zn1A N2A C28A -169.3(6) . . . . ?
N4A Zn1A N2A C25A -70(4) . . . . ?
N1A Zn1A N2A C25A -153.5(5) . . . . ?
N3A Zn1A N2A C25A 23.7(5) . . . . ?
N2A Zn1A N3A C21A 169.4(6) . . . . ?
N4A Zn1A N3A C21A -13.6(6) . . . . ?
N1A Zn1A N3A C21A -93(5) . . . . ?
N2A Zn1A N3A C24A -25.4(5) . . . . ?
N4A Zn1A N3A C24A 151.6(5) . . . . ?
N1A Zn1A N3A C24A 72(5) . . . . ?
N2A Zn1A N4A C20A 105(4) . . . . ?
N1A Zn1A N4A C20A -171.6(6) . . . . ?
N3A Zn1A N4A C20A 11.1(6) . . . . ?
N2A Zn1A N4A C17A -54(4) . . . . ?
N1A Zn1A N4A C17A 29.2(5) . . . . ?
N3A Zn1A N4A C17A -148.0(5) . . . . ?
N3B Zn1B N1B C13B 86(13) . . . . ?
N2B Zn1B N1B C13B -162.0(7) . . . . ?
N4B Zn1B N1B C13B 20.9(7) . . . . ?
N3B Zn1B N1B C16B -92(13) . . . . ?
N2B Zn1B N1B C16B 19.5(6) . . . . ?
N4B Zn1B N1B C16B -157.7(6) . . . . ?
N3B Zn1B N4B C28B 166.4(6) . . . . ?
N2B Zn1B N4B C28B -111(5) . . . . ?
N1B Zn1B N4B C28B -14.5(6) . . . . ?
N3B Zn1B N4B C25B -25.4(5) . . . . ?
N2B Zn1B N4B C25B 57(5) . . . . ?
N1B Zn1B N4B C25B 153.7(5) . . . . ?
N2B Zn1B N3B C21B 19.8(6) . . . . ?
N1B Zn1B N3B C21B 131(13) . . . . ?
N4B Zn1B N3B C21B -163.1(6) . . . . ?
N2B Zn1B N3B C24B -155.3(5) . . . . ?
N1B Zn1B N3B C24B -44(13) . . . . ?
N4B Zn1B N3B C24B 21.8(5) . . . . ?
N3B Zn1B N2B C20B -14.3(6) . . . . ?
N1B Zn1B N2B C20B 166.7(6) . . . . ?
N4B Zn1B N2B C20B -97(5) . . . . ?
N3B Zn1B N2B C17B 154.2(6) . . . . ?
N1B Zn1B N2B C17B -24.8(6) . . . . ?
N4B Zn1B N2B C17B 71(5) . . . . ?
C16A N1A C13A C14A 2.4(8) . . . . ?
Zn1A N1A C13A C14A 178.0(5) . . . . ?
C16A N1A C13A C12A -179.9(7) . . . . ?
Zn1A N1A C13A C12A -4.3(10) . . . . ?
N1A C13A C12A C28A 36.6(10) . . . . ?
C14A C13A C12A C28A -146.1(8) . . . . ?
N1A C13A C12A C3A -85.9(9) . . . . ?
C14A C13A C12A C3A 91.4(10) . . . . ?
N1A C13A C12A C1A 156.9(7) . . . . ?
C14A C13A C12A C1A -25.9(11) . . . . ?
C25A N2A C28A C27A -1.0(7) . . . . ?
Zn1A N2A C28A C27A -169.7(5) . . . . ?
C25A N2A C28A C12A -177.0(6) . . . . ?
Zn1A N2A C28A C12A 14.2(9) . . . . ?
C13A C12A C28A N2A -41.9(9) . . . . ?
C3A C12A C28A N2A 80.9(8) . . . . ?
C1A C12A C28A N2A -161.8(7) . . . . ?
C13A C12A C28A C27A 142.7(7) . . . . ?
C3A C12A C28A C27A -94.5(9) . . . . ?
C1A C12A C28A C27A 22.8(10) . . . . ?
C28A N2A C25A C11A 176.2(6) . . . . ?
Zn1A N2A C25A C11A -14.4(9) . . . . ?
C28A N2A C25A C26A 0.0(7) . . . . ?
Zn1A N2A C25A C26A 169.3(4) . . . . ?
C11A C25A C26A C27A -175.0(7) . . . . ?
N2A C25A C26A C27A 1.1(8) . . . . ?
C25A C26A C27A C28A -1.6(8) . . . . ?
N2A C28A C27A C26A 1.7(8) . . . . ?
C12A C28A C27A C26A 177.6(7) . . . . ?
N2A C25A C11A C24A -3.0(11) . . . . ?
C26A C25A C11A C24A 172.5(7) . . . . ?
C25A C11A C24A C23A -173.6(7) . . . . ?
C25A C11A C24A N3A 1.1(10) . . . . ?
C21A N3A C24A C11A -174.5(6) . . . . ?
Zn1A N3A C24A C11A 17.8(8) . . . . ?
C21A N3A C24A C23A 1.1(7) . . . . ?
Zn1A N3A C24A C23A -166.6(4) . . . . ?
C24A N3A C21A C22A -1.8(7) . . . . ?
Zn1A N3A C21A C22A 165.4(5) . . . . ?
C24A N3A C21A C10A 175.0(6) . . . . ?
Zn1A N3A C21A C10A -17.9(9) . . . . ?
N3A C21A C22A C23A 1.8(8) . . . . ?
C10A C21A C22A C23A -174.7(7) . . . . ?
C21A C22A C23A C24A -1.0(8) . . . . ?
C11A C24A C23A C22A 175.3(7) . . . . ?
N3A C24A C23A C22A 0.0(8) . . . . ?
N3A C21A C10A C20A 54.1(8) . . . . ?
C22A C21A C10A C20A -129.8(7) . . . . ?
N3A C21A C10A C7A -63.0(8) . . . . ?
C22A C21A C10A C7A 113.1(8) . . . . ?
N3A C21A C10A C5A 175.7(6) . . . . ?
C22A C21A C10A C5A -8.2(10) . . . . ?
C21A C10A C7A C8A -59.8(8) . . . . ?
C20A C10A C7A C8A -176.6(7) . . . . ?
C5A C10A C7A C8A 61.4(9) . . . . ?
C17A N4A C20A C19A 2.6(8) . . . . ?
Zn1A N4A C20A C19A -159.3(5) . . . . ?
C17A N4A C20A C10A -175.7(6) . . . . ?
Zn1A N4A C20A C10A 22.4(9) . . . . ?
C21A C10A C20A N4A -56.0(8) . . . . ?
C7A C10A C20A N4A 60.8(8) . . . . ?
C5A C10A C20A N4A -177.4(6) . . . . ?
C21A C10A C20A C19A 126.1(8) . . . . ?
C7A C10A C20A C19A -117.1(8) . . . . ?
C5A C10A C20A C19A 4.7(11) . . . . ?
C20A N4A C17A C9A 171.6(7) . . . . ?
Zn1A N4A C17A C9A -25.5(9) . . . . ?
C20A N4A C17A C18A -3.1(8) . . . . ?
Zn1A N4A C17A C18A 159.7(5) . . . . ?
C9A C17A C18A C19A -172.1(7) . . . . ?
N4A C17A C18A C19A 2.4(8) . . . . ?
C17A C18A C19A C20A -0.7(9) . . . . ?
N4A C20A C19A C18A -1.2(9) . . . . ?
C10A C20A C19A C18A 176.9(7) . . . . ?
N4A C17A C9A C16A 2.4(12) . . . . ?
C18A C17A C9A C16A 176.1(7) . . . . ?
C13A N1A C16A C9A -177.4(7) . . . . ?
Zn1A N1A C16A C9A 6.8(10) . . . . ?
C13A N1A C16A C15A -1.1(8) . . . . ?
Zn1A N1A C16A C15A -176.9(5) . . . . ?
C17A C9A C16A N1A 7.6(12) . . . . ?
C17A C9A C16A C15A -167.9(8) . . . . ?
N1A C16A C15A C14A -0.6(10) . . . . ?
C9A C16A C15A C14A 175.5(8) . . . . ?
C16A C15A C14A C13A 2.0(10) . . . . ?
N1A C13A C14A C15A -2.9(10) . . . . ?
C12A C13A C14A C15A 179.6(8) . . . . ?
C21A C10A C5A C6A 168.6(7) . . . . ?
C20A C10A C5A C6A -71.5(9) . . . . ?
C7A C10A C5A C6A 49.0(9) . . . . ?
C28A C12A C1A C2A 61.4(10) . . . . ?
C13A C12A C1A C2A -61.4(10) . . . . ?
C3A C12A C1A C2A 179.9(8) . . . . ?
C28A C12A C3A C4A -65.4(9) . . . . ?
C13A C12A C3A C4A 59.1(9) . . . . ?
C1A C12A C3A C4A 176.6(7) . . . . ?
C13B N1B C16B C9B 173.8(8) . . . . ?
Zn1B N1B C16B C9B -7.4(11) . . . . ?
C13B N1B C16B C15B -1.9(9) . . . . ?
Zn1B N1B C16B C15B 176.9(6) . . . . ?
C9B C16B C15B C14B -172.4(9) . . . . ?
N1B C16B C15B C14B 3.1(10) . . . . ?
C16B C15B C14B C13B -3.1(11) . . . . ?
C16B N1B C13B C14B 0.0(9) . . . . ?
Zn1B N1B C13B C14B -178.7(6) . . . . ?
C16B N1B C13B C12B -178.4(7) . . . . ?
Zn1B N1B C13B C12B 2.9(11) . . . . ?
C15B C14B C13B N1B 2.0(11) . . . . ?
C15B C14B C13B C12B -179.6(8) . . . . ?
N1B C13B C12B C28B -37.8(10) . . . . ?
C14B C13B C12B C28B 144.0(8) . . . . ?
N1B C13B C12B C3B -160.2(7) . . . . ?
C14B C13B C12B C3B 21.6(11) . . . . ?
N1B C13B C12B C1B 84.0(9) . . . . ?
C14B C13B C12B C1B -94.3(10) . . . . ?
C28B C12B C3B C4B -61.2(10) . . . . ?
C13B C12B C3B C4B 61.5(11) . . . . ?
C1B C12B C3B C4B 179.4(8) . . . . ?
C28B C12B C1B C2B 59.4(10) . . . . ?
C13B C12B C1B C2B -62.9(10) . . . . ?
C3B C12B C1B C2B 179.2(8) . . . . ?
C25B N4B C28B C27B 0.2(7) . . . . ?
Zn1B N4B C28B C27B 170.0(4) . . . . ?
C25B N4B C28B C12B 174.4(6) . . . . ?
Zn1B N4B C28B C12B -15.8(9) . . . . ?
C13B C12B C28B N4B 44.5(9) . . . . ?
C3B C12B C28B N4B 166.2(6) . . . . ?
C1B C12B C28B N4B -76.8(8) . . . . ?
C13B C12B C28B C27B -142.4(7) . . . . ?
C3B C12B C28B C27B -20.7(10) . . . . ?
C1B C12B C28B C27B 96.3(9) . . . . ?
N4B C28B C27B C26B -1.1(8) . . . . ?
C12B C28B C27B C26B -175.0(7) . . . . ?
C28B C27B C26B C25B 1.5(8) . . . . ?
C28B N4B C25B C11B -170.9(6) . . . . ?
Zn1B N4B C25B C11B 18.8(9) . . . . ?
C28B N4B C25B C26B 0.7(7) . . . . ?
Zn1B N4B C25B C26B -169.5(4) . . . . ?
C27B C26B C25B C11B 169.8(7) . . . . ?
C27B C26B C25B N4B -1.4(8) . . . . ?
N4B C25B C11B C24B 0.9(11) . . . . ?
C26B C25B C11B C24B -169.0(7) . . . . ?
C25B C11B C24B N3B -4.9(11) . . . . ?
C25B C11B C24B C23B 166.8(7) . . . . ?
C21B N3B C24B C11B 172.6(6) . . . . ?
Zn1B N3B C24B C11B -11.4(9) . . . . ?
C21B N3B C24B C23B -0.4(7) . . . . ?
Zn1B N3B C24B C23B 175.5(5) . . . . ?
C24B N3B C21B C22B -0.6(8) . . . . ?
Zn1B N3B C21B C22B -176.4(5) . . . . ?
C24B N3B C21B C10B -178.8(6) . . . . ?
Zn1B N3B C21B C10B 5.5(10) . . . . ?
N3B C21B C10B C20B -41.2(9) . . . . ?
C22B C21B C10B C20B 141.0(8) . . . . ?
N3B C21B C10B C7B 78.0(10) . . . . ?
C22B C21B C10B C7B -99.9(11) . . . . ?
N3B C21B C10B C5B -163.7(7) . . . . ?
C22B C21B C10B C5B 18.4(11) . . . . ?
C21B C10B C7B C8B -23(3) . . . . ?
C20B C10B C7B C8B 98(3) . . . . ?
C5B C10B C7B C8B -143(3) . . . . ?
C17B N2B C20B C19B -1.0(8) . . . . ?
Zn1B N2B C20B C19B 169.1(5) . . . . ?
C17B N2B C20B C10B 173.6(7) . . . . ?
Zn1B N2B C20B C10B -16.3(10) . . . . ?
C21B C10B C20B N2B 46.7(10) . . . . ?
C7B C10B C20B N2B -74.1(10) . . . . ?
C5B C10B C20B N2B 169.3(7) . . . . ?
C21B C10B C20B C19B -139.8(8) . . . . ?
C7B C10B C20B C19B 99.4(10) . . . . ?
C5B C10B C20B C19B -17.2(12) . . . . ?
C20B N2B C17B C9B -170.8(7) . . . . ?
Zn1B N2B C17B C9B 18.5(10) . . . . ?
C20B N2B C17B C18B 2.3(8) . . . . ?
Zn1B N2B C17B C18B -168.4(5) . . . . ?
N1B C16B C9B C17B -8.2(13) . . . . ?
C15B C16B C9B C17B 166.5(9) . . . . ?
N2B C17B C9B C16B 2.3(13) . . . . ?
C18B C17B C9B C16B -169.4(8) . . . . ?
C9B C17B C18B C19B 169.8(8) . . . . ?
N2B C17B C18B C19B -2.9(10) . . . . ?
C17B C18B C19B C20B 2.2(10) . . . . ?
N2B C20B C19B C18B -0.8(10) . . . . ?
C10B C20B C19B C18B -174.9(8) . . . . ?
C21B C10B C5B C6B 61.4(11) . . . . ?
C20B C10B C5B C6B -62.0(11) . . . . ?
C7B C10B C5B C6B -178.6(9) . . . . ?
N3B C21B C22B C23B 1.4(9) . . . . ?
C10B C21B C22B C23B 179.5(7) . . . . ?
C21B C22B C23B C24B -1.6(9) . . . . ?
C11B C24B C23B C22B -171.4(7) . . . . ?
N3B C24B C23B C22B 1.3(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.42
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.742
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.114
_database_code_depnum_ccdc_archive 'CCDC 930502'

data_publication_text
_journal_name_full               Chem.-Eur.J.
_journal_coden_cambridge         1220
_publ_contact_author_name        'Dr. A. Srinivasan'
_publ_contact_author_address     
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
_publ_contact_author_email       srini@niser.ac.in
_publ_contact_author_phone       +91-674-2304077
_publ_contact_author_fax         +91-674-2302436
loop_
_publ_author_name
_publ_author_address
'S.Dr. A. Srinivasan'
;Associate Professor,
School of Chemical Sciences,
National Institute of Science Education and Research (NISER),
IOP Campus, Sainik School - PO,
Odisha, India
;
'D.M. G. Derry Holladay'
;Research Scholar,
Photosciences and Photonics Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;
'G.T. Gourav'
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
;
A.Dr. Arun Kumar
;
;School of Chemical Sciences
National Institute of Science Education and Research
IOP Campus, Sainik School ? P. O.
Bhubaneswar ? 751 005, Odisha, India.
;
'R.Dr. M. L. P. Reddy'
;Inorganic Chemistry Section
Chemical Sciences and Technology Division
National Institute for Interdisciplinary Science and Technology
(NIIST ? CSIR) Thiruvananthapuram ? 695 019, Kerala, India.
;

# Attachment 'Zn-H2O(New).cif'

data_as_znf2r_0m
#TrackingRef 'Zn-H2O(New).cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 N4 O Zn'
_chemical_formula_weight         505.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_HALL  -P2ybc

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

_cell_length_a                   11.925(5)
_cell_length_b                   13.851(5)
_cell_length_c                   15.547(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 103.945(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     2492.3(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5808
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      29.04

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45811
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         30.52
_reflns_number_total             7591
_reflns_number_gt                5151
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0455P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7591
_refine_ls_number_parameters     319
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0967
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34931(17) 0.01927(12) 0.12294(12) 0.0406(4) Uani 1 1 d . . .
C2 C 0.2579(2) -0.00977(15) 0.05148(14) 0.0530(5) Uani 1 1 d . . .
H2 H 0.2635 -0.0497 0.0046 0.064 Uiso 1 1 calc R . .
C3 C 0.1609(2) 0.03175(16) 0.06461(14) 0.0551(6) Uani 1 1 d . . .
H3 H 0.0871 0.0259 0.0278 0.066 Uiso 1 1 calc R . .
C4 C 0.19142(17) 0.08592(13) 0.14458(12) 0.0400(4) Uani 1 1 d . . .
C5 C 0.14744(16) 0.19611(13) 0.26583(13) 0.0389(4) Uani 1 1 d . . .
C6 C 0.07256(19) 0.25035(16) 0.30538(15) 0.0533(5) Uani 1 1 d . . .
H6 H -0.0068 0.2573 0.2838 0.064 Uiso 1 1 calc R . .
C7 C 0.13767(19) 0.29010(15) 0.38019(14) 0.0508(5) Uani 1 1 d . . .
H7 H 0.1115 0.3296 0.4196 0.061 Uiso 1 1 calc R . .
C8 C 0.25310(17) 0.26043(12) 0.38745(12) 0.0382(4) Uani 1 1 d . . .
C9 C 0.46143(17) 0.25717(13) 0.46811(11) 0.0377(4) Uani 1 1 d . . .
C10 C 0.55212(19) 0.28332(14) 0.54009(13) 0.0486(5) Uani 1 1 d . . .
H10 H 0.5461 0.3219 0.5877 0.058 Uiso 1 1 calc R . .
C11 C 0.6500(2) 0.24220(16) 0.52761(13) 0.0510(5) Uani 1 1 d . . .
H11 H 0.7235 0.2470 0.5650 0.061 Uiso 1 1 calc R . .
C12 C 0.61901(16) 0.19001(13) 0.44598(12) 0.0384(4) Uani 1 1 d . . .
C13 C 0.66191(16) 0.07883(12) 0.32528(13) 0.0397(4) Uani 1 1 d . . .
C14 C 0.73700(19) 0.02245(15) 0.28693(16) 0.0544(5) Uani 1 1 d . . .
H14 H 0.8160 0.0138 0.3095 0.065 Uiso 1 1 calc R . .
C15 C 0.67161(19) -0.01626(14) 0.21130(16) 0.0534(5) Uani 1 1 d . . .
H15 H 0.6974 -0.0563 0.1720 0.064 Uiso 1 1 calc R . .
C16 C 0.55770(17) 0.01543(12) 0.20327(13) 0.0394(4) Uani 1 1 d . . .
C17 C 0.10354(17) 0.14020(14) 0.18176(14) 0.0433(4) Uani 1 1 d . . .
C18 C 0.34708(18) 0.28354(12) 0.45526(12) 0.0394(4) Uani 1 1 d . . .
H18 H 0.3309 0.3230 0.4991 0.047 Uiso 1 1 calc R . .
C19 C 0.70568(17) 0.13401(13) 0.40999(14) 0.0423(4) Uani 1 1 d . . .
C20 C 0.46306(18) -0.00839(13) 0.13617(13) 0.0433(5) Uani 1 1 d . . .
H20 H 0.4785 -0.0495 0.0932 0.052 Uiso 1 1 calc R . .
C21 C 0.03848(19) 0.21157(16) 0.10993(15) 0.0555(6) Uani 1 1 d . . .
H21A H 0.0094 0.1763 0.0552 0.067 Uiso 1 1 calc R . .
H21B H -0.0275 0.2374 0.1285 0.067 Uiso 1 1 calc R . .
C22 C 0.1116(2) 0.29442(17) 0.09191(16) 0.0650(6) Uani 1 1 d . . .
H22A H 0.1389 0.3311 0.1452 0.098 Uiso 1 1 calc R . .
H22B H 0.0661 0.3352 0.0468 0.098 Uiso 1 1 calc R . .
H22C H 0.1764 0.2697 0.0722 0.098 Uiso 1 1 calc R . .
C23 C 0.01438(19) 0.06471(17) 0.19955(17) 0.0607(6) Uani 1 1 d . . .
H23A H -0.0501 0.0988 0.2134 0.073 Uiso 1 1 calc R . .
H23B H -0.0152 0.0278 0.1459 0.073 Uiso 1 1 calc R . .
C24 C 0.0640(2) -0.00416(17) 0.27426(18) 0.0714(7) Uani 1 1 d . . .
H24A H 0.1326 -0.0336 0.2641 0.107 Uiso 1 1 calc R . .
H24B H 0.0082 -0.0533 0.2769 0.107 Uiso 1 1 calc R . .
H24C H 0.0829 0.0306 0.3293 0.107 Uiso 1 1 calc R . .
C25 C 0.7649(2) 0.06056(17) 0.48249(17) 0.0634(6) Uani 1 1 d . . .
H25A H 0.8256 0.0273 0.4626 0.076 Uiso 1 1 calc R . .
H25B H 0.8007 0.0957 0.5360 0.076 Uiso 1 1 calc R . .
C26 C 0.6830(3) -0.0133(2) 0.5043(2) 0.0888(9) Uani 1 1 d . . .
H26A H 0.6265 0.0186 0.5290 0.133 Uiso 1 1 calc R . .
H26B H 0.7256 -0.0586 0.5465 0.133 Uiso 1 1 calc R . .
H26C H 0.6450 -0.0469 0.4513 0.133 Uiso 1 1 calc R . .
C27 C 0.79824(18) 0.20653(16) 0.39369(17) 0.0575(6) Uani 1 1 d . . .
H27A H 0.8275 0.2436 0.4474 0.069 Uiso 1 1 calc R . .
H27B H 0.8624 0.1705 0.3814 0.069 Uiso 1 1 calc R . .
C28 C 0.7526(2) 0.27574(16) 0.31767(19) 0.0691(7) Uani 1 1 d . . .
H28A H 0.7336 0.2405 0.2629 0.104 Uiso 1 1 calc R . .
H28B H 0.8106 0.3231 0.3155 0.104 Uiso 1 1 calc R . .
H28C H 0.6847 0.3074 0.3265 0.104 Uiso 1 1 calc R . .
N1 N 0.30526(13) 0.07943(10) 0.17975(10) 0.0352(3) Uani 1 1 d . . .
N2 N 0.25643(13) 0.20189(10) 0.31441(9) 0.0336(3) Uani 1 1 d . . .
N3 N 0.50555(13) 0.19925(10) 0.40978(9) 0.0343(3) Uani 1 1 d . . .
N4 N 0.55354(13) 0.07527(9) 0.27510(10) 0.0352(3) Uani 1 1 d . . .
Zn1 Zn 0.408445(17) 0.152849(13) 0.287208(13) 0.03134(7) Uani 1 1 d . . .
O1 O 0.43272(15) 0.28261(10) 0.21254(11) 0.0540(4) Uani 1 1 d D . .
H101 H 0.420(3) 0.3378(17) 0.233(3) 0.143(15) Uiso 1 1 d D . .
H102 H 0.461(3) 0.295(3) 0.1660(19) 0.152(15) Uiso 1 1 d 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
C1 C20 1.377(3) . ?
C1 N1 1.405(2) . ?
C1 C2 1.414(3) . ?
C2 C3 1.351(3) . ?
C3 C4 1.422(3) . ?
C4 N1 1.339(2) . ?
C4 C17 1.513(3) . ?
C5 N2 1.339(2) . ?
C5 C6 1.416(3) . ?
C5 C17 1.501(3) . ?
C6 C7 1.350(3) . ?
C7 C8 1.415(3) . ?
C8 C18 1.379(3) . ?
C8 N2 1.404(2) . ?
C9 C18 1.379(3) . ?
C9 C10 1.403(3) . ?
C9 N3 1.404(2) . ?
C10 C11 1.354(3) . ?
C11 C12 1.430(3) . ?
C12 N3 1.340(2) . ?
C12 C19 1.504(3) . ?
C13 N4 1.340(2) . ?
C13 C14 1.423(3) . ?
C13 C19 1.503(3) . ?
C14 C15 1.355(3) . ?
C15 C16 1.404(3) . ?
C16 C20 1.380(3) . ?
C16 N4 1.401(2) . ?
C17 C21 1.552(3) . ?
C17 C23 1.563(3) . ?
C19 C25 1.556(3) . ?
C19 C27 1.558(3) . ?
C21 C22 1.508(3) . ?
C23 C24 1.509(3) . ?
C25 C26 1.508(4) . ?
C27 C28 1.517(3) . ?
N1 Zn1 2.0854(15) . ?
N2 Zn1 2.0726(16) . ?
N3 Zn1 2.0789(15) . ?
N4 Zn1 2.0834(15) . ?
Zn1 O1 2.1963(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 C1 N1 125.13(17) . . ?
C20 C1 C2 125.69(18) . . ?
N1 C1 C2 109.16(18) . . ?
C3 C2 C1 106.64(18) . . ?
C2 C3 C4 107.96(19) . . ?
N1 C4 C3 110.03(18) . . ?
N1 C4 C17 127.22(16) . . ?
C3 C4 C17 122.74(18) . . ?
N2 C5 C6 110.57(18) . . ?
N2 C5 C17 127.56(17) . . ?
C6 C5 C17 121.87(18) . . ?
C7 C6 C5 107.38(19) . . ?
C6 C7 C8 107.25(18) . . ?
C18 C8 N2 125.21(16) . . ?
C18 C8 C7 126.13(18) . . ?
N2 C8 C7 108.66(17) . . ?
C18 C9 C10 126.31(18) . . ?
C18 C9 N3 124.68(17) . . ?
C10 C9 N3 109.01(17) . . ?
C11 C10 C9 107.60(18) . . ?
C10 C11 C12 107.02(18) . . ?
N3 C12 C11 110.07(17) . . ?
N3 C12 C19 127.43(17) . . ?
C11 C12 C19 122.50(18) . . ?
N4 C13 C14 110.61(18) . . ?
N4 C13 C19 127.68(16) . . ?
C14 C13 C19 121.70(18) . . ?
C15 C14 C13 106.98(19) . . ?
C14 C15 C16 107.19(18) . . ?
C20 C16 N4 124.37(17) . . ?
C20 C16 C15 126.16(18) . . ?
N4 C16 C15 109.47(18) . . ?
C5 C17 C4 117.43(16) . . ?
C5 C17 C21 107.88(17) . . ?
C4 C17 C21 108.29(17) . . ?
C5 C17 C23 107.49(17) . . ?
C4 C17 C23 107.37(17) . . ?
C21 C17 C23 108.07(17) . . ?
C8 C18 C9 129.98(17) . . ?
C13 C19 C12 117.62(16) . . ?
C13 C19 C25 107.66(16) . . ?
C12 C19 C25 107.47(18) . . ?
C13 C19 C27 107.18(17) . . ?
C12 C19 C27 107.78(16) . . ?
C25 C19 C27 108.91(17) . . ?
C1 C20 C16 130.06(17) . . ?
C22 C21 C17 114.03(19) . . ?
C24 C23 C17 113.68(18) . . ?
C26 C25 C19 113.7(2) . . ?
C28 C27 C19 113.52(18) . . ?
C4 N1 C1 106.20(15) . . ?
C4 N1 Zn1 129.71(12) . . ?
C1 N1 Zn1 123.71(13) . . ?
C5 N2 C8 106.14(15) . . ?
C5 N2 Zn1 130.02(12) . . ?
C8 N2 Zn1 123.44(12) . . ?
C12 N3 C9 106.30(15) . . ?
C12 N3 Zn1 129.66(12) . . ?
C9 N3 Zn1 123.77(12) . . ?
C13 N4 C16 105.75(15) . . ?
C13 N4 Zn1 129.34(12) . . ?
C16 N4 Zn1 124.52(12) . . ?
N2 Zn1 N3 91.89(6) . . ?
N2 Zn1 N4 166.82(5) . . ?
N3 Zn1 N4 87.19(6) . . ?
N2 Zn1 N1 86.97(6) . . ?
N3 Zn1 N1 167.41(5) . . ?
N4 Zn1 N1 91.07(6) . . ?
N2 Zn1 O1 94.18(6) . . ?
N3 Zn1 O1 96.67(6) . . ?
N4 Zn1 O1 98.98(6) . . ?
N1 Zn1 O1 95.92(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C1 C2 C3 178.72(19) . . . . ?
N1 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C2 C3 C4 N1 0.9(2) . . . . ?
C2 C3 C4 C17 -178.23(18) . . . . ?
N2 C5 C6 C7 -0.1(2) . . . . ?
C17 C5 C6 C7 178.82(18) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C18 -178.75(18) . . . . ?
C6 C7 C8 N2 0.4(2) . . . . ?
C18 C9 C10 C11 179.67(18) . . . . ?
N3 C9 C10 C11 -0.6(2) . . . . ?
C9 C10 C11 C12 0.3(2) . . . . ?
C10 C11 C12 N3 0.1(2) . . . . ?
C10 C11 C12 C19 -179.70(17) . . . . ?
N4 C13 C14 C15 0.0(2) . . . . ?
C19 C13 C14 C15 -179.10(18) . . . . ?
C13 C14 C15 C16 -0.3(2) . . . . ?
C14 C15 C16 C20 -179.0(2) . . . . ?
C14 C15 C16 N4 0.4(2) . . . . ?
N2 C5 C17 C4 -2.1(3) . . . . ?
C6 C5 C17 C4 179.14(17) . . . . ?
N2 C5 C17 C21 -124.7(2) . . . . ?
C6 C5 C17 C21 56.5(2) . . . . ?
N2 C5 C17 C23 119.0(2) . . . . ?
C6 C5 C17 C23 -59.8(2) . . . . ?
N1 C4 C17 C5 2.1(3) . . . . ?
C3 C4 C17 C5 -178.87(18) . . . . ?
N1 C4 C17 C21 124.5(2) . . . . ?
C3 C4 C17 C21 -56.5(2) . . . . ?
N1 C4 C17 C23 -119.0(2) . . . . ?
C3 C4 C17 C23 60.0(2) . . . . ?
N2 C8 C18 C9 0.2(3) . . . . ?
C7 C8 C18 C9 179.20(19) . . . . ?
C10 C9 C18 C8 -179.28(19) . . . . ?
N3 C9 C18 C8 1.0(3) . . . . ?
N4 C13 C19 C12 2.2(3) . . . . ?
C14 C13 C19 C12 -178.93(17) . . . . ?
N4 C13 C19 C25 123.6(2) . . . . ?
C14 C13 C19 C25 -57.5(2) . . . . ?
N4 C13 C19 C27 -119.3(2) . . . . ?
C14 C13 C19 C27 59.6(2) . . . . ?
N3 C12 C19 C13 -2.1(3) . . . . ?
C11 C12 C19 C13 177.66(17) . . . . ?
N3 C12 C19 C25 -123.7(2) . . . . ?
C11 C12 C19 C25 56.1(2) . . . . ?
N3 C12 C19 C27 119.1(2) . . . . ?
C11 C12 C19 C27 -61.2(2) . . . . ?
N1 C1 C20 C16 -1.2(3) . . . . ?
C2 C1 C20 C16 -179.7(2) . . . . ?
N4 C16 C20 C1 0.8(3) . . . . ?
C15 C16 C20 C1 -179.79(19) . . . . ?
C5 C17 C21 C22 58.7(2) . . . . ?
C4 C17 C21 C22 -69.4(2) . . . . ?
C23 C17 C21 C22 174.61(19) . . . . ?
C5 C17 C23 C24 -58.6(3) . . . . ?
C4 C17 C23 C24 68.6(2) . . . . ?
C21 C17 C23 C24 -174.8(2) . . . . ?
C13 C19 C25 C26 -64.4(3) . . . . ?
C12 C19 C25 C26 63.2(3) . . . . ?
C27 C19 C25 C26 179.7(2) . . . . ?
C13 C19 C27 C28 58.1(2) . . . . ?
C12 C19 C27 C28 -69.4(2) . . . . ?
C25 C19 C27 C28 174.3(2) . . . . ?
C3 C4 N1 C1 -0.9(2) . . . . ?
C17 C4 N1 C1 178.22(17) . . . . ?
C3 C4 N1 Zn1 172.23(13) . . . . ?
C17 C4 N1 Zn1 -8.7(3) . . . . ?
C20 C1 N1 C4 -178.18(17) . . . . ?
C2 C1 N1 C4 0.5(2) . . . . ?
C20 C1 N1 Zn1 8.2(2) . . . . ?
C2 C1 N1 Zn1 -173.08(12) . . . . ?
C6 C5 N2 C8 0.4(2) . . . . ?
C17 C5 N2 C8 -178.51(17) . . . . ?
C6 C5 N2 Zn1 -172.45(13) . . . . ?
C17 C5 N2 Zn1 8.7(3) . . . . ?
C18 C8 N2 C5 178.69(17) . . . . ?
C7 C8 N2 C5 -0.46(19) . . . . ?
C18 C8 N2 Zn1 -7.9(2) . . . . ?
C7 C8 N2 Zn1 172.94(12) . . . . ?
C11 C12 N3 C9 -0.4(2) . . . . ?
C19 C12 N3 C9 179.35(17) . . . . ?
C11 C12 N3 Zn1 173.72(12) . . . . ?
C19 C12 N3 Zn1 -6.5(3) . . . . ?
C18 C9 N3 C12 -179.61(17) . . . . ?
C10 C9 N3 C12 0.61(19) . . . . ?
C18 C9 N3 Zn1 5.8(2) . . . . ?
C10 C9 N3 Zn1 -173.97(12) . . . . ?
C14 C13 N4 C16 0.3(2) . . . . ?
C19 C13 N4 C16 179.30(17) . . . . ?
C14 C13 N4 Zn1 -172.69(13) . . . . ?
C19 C13 N4 Zn1 6.3(3) . . . . ?
C20 C16 N4 C13 179.02(17) . . . . ?
C15 C16 N4 C13 -0.5(2) . . . . ?
C20 C16 N4 Zn1 -7.6(2) . . . . ?
C15 C16 N4 Zn1 172.96(12) . . . . ?
C5 N2 Zn1 N3 -177.85(15) . . . . ?
C8 N2 Zn1 N3 10.44(13) . . . . ?
C5 N2 Zn1 N4 -92.1(3) . . . . ?
C8 N2 Zn1 N4 96.2(3) . . . . ?
C5 N2 Zn1 N1 -10.41(15) . . . . ?
C8 N2 Zn1 N1 177.88(13) . . . . ?
C5 N2 Zn1 O1 85.31(16) . . . . ?
C8 N2 Zn1 O1 -86.40(13) . . . . ?
C12 N3 Zn1 N2 177.25(15) . . . . ?
C9 N3 Zn1 N2 -9.51(13) . . . . ?
C12 N3 Zn1 N4 10.40(15) . . . . ?
C9 N3 Zn1 N4 -176.36(13) . . . . ?
C12 N3 Zn1 N1 92.7(3) . . . . ?
C9 N3 Zn1 N1 -94.1(3) . . . . ?
C12 N3 Zn1 O1 -88.32(15) . . . . ?
C9 N3 Zn1 O1 84.92(14) . . . . ?
C13 N4 Zn1 N2 -96.6(3) . . . . ?
C16 N4 Zn1 N2 91.6(3) . . . . ?
C13 N4 Zn1 N3 -10.29(15) . . . . ?
C16 N4 Zn1 N3 177.92(14) . . . . ?
C13 N4 Zn1 N1 -177.81(15) . . . . ?
C16 N4 Zn1 N1 10.40(14) . . . . ?
C13 N4 Zn1 O1 86.03(16) . . . . ?
C16 N4 Zn1 O1 -85.76(14) . . . . ?
C4 N1 Zn1 N2 10.41(15) . . . . ?
C1 N1 Zn1 N2 -177.57(14) . . . . ?
C4 N1 Zn1 N3 95.5(3) . . . . ?
C1 N1 Zn1 N3 -92.5(3) . . . . ?
C4 N1 Zn1 N4 177.37(15) . . . . ?
C1 N1 Zn1 N4 -10.60(13) . . . . ?
C4 N1 Zn1 O1 -83.49(16) . . . . ?
C1 N1 Zn1 O1 88.54(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.054



_database_code_depnum_ccdc_archive 'CCDC 930503'
