Supplementary Material (ESI) for Perkin Transactions
This journal is © The Royal Society of Chemistry 2002


data_global

_journal_coden_Cambridge      207

_publ_requested_journal       'Perkin Transactions 1'

loop_
_publ_author_name
'Anderson, Harry L.'
'Blake, Iain M.'
'Borwick, Simon J.'
'Clegg, William'
'Rees, Leigh H.'
'Screen, Thomas E. O.'

_publ_contact_author_name     	'Dr Harry L Anderson'  
_publ_contact_author_address 
;
University of Oxford
Department of Chemistry
Dyson Perrins Laboratory
South Parks Road
Oxford
OX1 3QY
UNITED KINGDOM
;

_publ_contact_author_email       'HARRY.ANDERSON@CHEM.OX.AC.UK'

_publ_section_title		
;
Making conjugated connections to porphrins: a comparison of alkyne,
alkene, imine and azo links
;


data_str32
_database_code_CSD                  173279

_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          'C57.75 H65 N6 Zn'
_chemical_formula_structural      'C57.75 H65 N6 Zn'
_chemical_formula_analytical      ?
_chemical_formula_sum             'C57.75 H65 N6 Zn'
_chemical_formula_weight          908.53
_chemical_melting_point           ?
_chemical_compound_source         'synthesis as described'

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'

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

_cell_length_a                    12.780(8)
_cell_length_b                    14.281(7)
_cell_length_c                    14.546(8)
_cell_angle_alpha                 97.162(6)
_cell_angle_beta                  97.805(6)
_cell_angle_gamma                 103.870(6)
_cell_volume                      2519.2(2)
_cell_formula_units_Z             2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       0
_cell_measurement_theta_max       0

_exptl_crystal_description        prism
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.5
_exptl_crystal_size_mid           0.3
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.198
_exptl_crystal_density_method     none
_exptl_crystal_F_000              967
_exptl_absorpt_coefficient_mu     0.531
_exptl_absorpt_correction_type    refdelf
_exptl_absorpt_correction_T_min   0.7506
_exptl_absorpt_correction_T_max   0.871

_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        ?
_diffrn_measurement_method        ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9336
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.0559
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        18
_diffrn_reflns_theta_min          1.49
_diffrn_reflns_theta_max          26.52
_reflns_number_total              9336
_reflns_number_observed           7413
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX publication routines (Farrugia, 1998)'

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 5 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F^2^, conventional R-factors R
are based on F, with F set to zero for negative F^2^. The observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+3.7113P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          9331
_refine_ls_number_parameters      652
_refine_ls_number_restraints      147
_refine_ls_R_factor_all           0.0870
_refine_ls_R_factor_obs           0.0702
_refine_ls_wR_factor_all          0.2092
_refine_ls_wR_factor_obs          0.1925
_refine_ls_goodness_of_fit_all    1.044
_refine_ls_goodness_of_fit_obs    1.110
_refine_ls_restrained_S_all       1.071
_refine_ls_restrained_S_obs       1.111
_refine_ls_shift/esd_max          -0.042
_refine_ls_shift/esd_mean         0.001

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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn1 Zn 0.43912(3) 0.47741(3) 0.32073(3) 0.01940(15) Uani 1 d . .
N1 N 0.3242(2) 0.5039(2) 0.3955(2) 0.0205(6) Uani 1 d . .
C2 C 0.2965(3) 0.4637(3) 0.4713(3) 0.0227(8) Uani 1 d . .
C3 C 0.2160(3) 0.5046(3) 0.5072(3) 0.0279(9) Uani 1 d . .
H3 H 0.1842(3) 0.4895(3) 0.5591(3) 0.033 Uiso 1 calc R .
C4 C 0.1946(3) 0.5689(3) 0.4525(3) 0.0258(8) Uani 1 d . .
H4 H 0.1445(3) 0.6060(3) 0.4588(3) 0.031 Uiso 1 calc R .
C5 C 0.2630(3) 0.5698(3) 0.3825(3) 0.0207(7) Uani 1 d . .
C6 C 0.2705(3) 0.6311(3) 0.3153(3) 0.0208(7) Uani 1 d . .
C7 C 0.2030(3) 0.7037(3) 0.3170(3) 0.0226(8) Uani 1 d . .
C8 C 0.0920(3) 0.6765(3) 0.2831(3) 0.0257(8) Uani 1 d . .
H8 H 0.0574(3) 0.6116(3) 0.2580(3) 0.031 Uiso 1 calc R .
C9 C 0.0309(3) 0.7460(3) 0.2864(3) 0.0272(8) Uani 1 d . .
C10 C -0.0914(3) 0.7155(4) 0.2473(3) 0.0389(11) Uani 1 d . .
C11 C -0.1127(5) 0.6716(7) 0.1450(4) 0.080(2) Uani 1 d . .
H11A H -0.0814(41) 0.6169(26) 0.1372(6) 0.120 Uiso 1 calc R .
H11B H -0.0802(41) 0.7198(13) 0.1096(7) 0.120 Uiso 1 calc R .
H11C H -0.1902(5) 0.6499(40) 0.1228(11) 0.120 Uiso 1 calc R .
C12 C -0.1465(5) 0.6322(5) 0.2972(5) 0.070(2) Uani 1 d . .
H12A H -0.1143(28) 0.5784(15) 0.2870(29) 0.106 Uiso 1 calc R .
H12B H -0.2234(8) 0.6108(25) 0.2722(25) 0.106 Uiso 1 calc R .
H12C H -0.1362(35) 0.6556(12) 0.3635(7) 0.106 Uiso 1 calc R .
C13 C -0.1466(5) 0.7946(6) 0.2627(8) 0.124(4) Uani 1 d . .
H13A H -0.2218(19) 0.7716(21) 0.2326(53) 0.186 Uiso 1 calc R .
H13B H -0.1109(44) 0.8497(25) 0.2365(52) 0.186 Uiso 1 calc R .
H13C H -0.1429(61) 0.8138(42) 0.3289(9) 0.186 Uiso 1 calc R .
C14 C 0.0842(3) 0.8406(3) 0.3256(3) 0.0259(8) Uani 1 d . .
H14 H 0.0443(3) 0.8872(3) 0.3281(3) 0.031 Uiso 1 calc R .
C15 C 0.1960(3) 0.8699(3) 0.3620(3) 0.0226(8) Uani 1 d . .
C16 C 0.2500(3) 0.9768(3) 0.4057(3) 0.0276(9) Uani 1 d . .
C17 C 0.1873(4) 1.0104(3) 0.4799(3) 0.0392(11) Uani 1 d . .
H17A H 0.1862(24) 0.9696(16) 0.5277(13) 0.059 Uiso 1 calc R .
H17B H 0.1137(9) 1.0056(24) 0.4510(6) 0.059 Uiso 1 calc R .
H17C H 0.2227(16) 1.0770(9) 0.5078(17) 0.059 Uiso 1 calc R .
C18 C 0.2500(4) 1.0397(3) 0.3282(3) 0.0381(10) Uani 1 d . .
H18A H 0.2837(25) 1.1069(4) 0.3549(5) 0.057 Uiso 1 calc R .
H18B H 0.1760(4) 1.0330(19) 0.2988(16) 0.057 Uiso 1 calc R .
H18C H 0.2902(23) 1.0187(16) 0.2820(12) 0.057 Uiso 1 calc R .
C19 C 0.3686(4) 0.9912(3) 0.4538(4) 0.0426(12) Uani 1 d . .
H19A H 0.3699(5) 0.9502(20) 0.5013(18) 0.064 Uiso 1 calc R .
H19B H 0.3989(10) 1.0584(6) 0.4824(22) 0.064 Uiso 1 calc R .
H19C H 0.4110(8) 0.9740(26) 0.4080(6) 0.064 Uiso 1 calc R .
C20 C 0.2538(3) 0.8000(3) 0.3560(3) 0.0232(8) Uani 1 d . .
H20 H 0.3287(3) 0.8179(3) 0.3787(3) 0.028 Uiso 1 calc R .
C21 C 0.3384(3) 0.6339(3) 0.2483(3) 0.0211(7) Uani 1 d . .
C22 C 0.3359(3) 0.6894(3) 0.1739(3) 0.0249(8) Uani 1 d . .
H22 H 0.2906(3) 0.7304(3) 0.1631(3) 0.030 Uiso 1 calc R .
C23 C 0.4101(3) 0.6723(3) 0.1221(3) 0.0248(8) Uani 1 d . .
H23 H 0.4258(3) 0.6985(3) 0.0686(3) 0.030 Uiso 1 calc R .
C24 C 0.4611(3) 0.6051(3) 0.1656(3) 0.0199(7) Uani 1 d . .
N25 N 0.4164(2) 0.5823(2) 0.2419(2) 0.0199(6) Uani 1 d . .
C26 C 0.5420(3) 0.5640(3) 0.1334(2) 0.0197(7) Uani 1 d . .
N27 N 0.5924(2) 0.5888(2) 0.0563(2) 0.0211(6) Uani 1 d . .
N28 N 0.5881(3) 0.6681(2) 0.0291(2) 0.0250(7) Uani 1 d . .
C29 C 0.6401(3) 0.6835(3) -0.0497(3) 0.0237(8) Uani 1 d . .
C30 C 0.6221(3) 0.7606(3) -0.0928(3) 0.0303(9) Uani 1 d . .
H30 H 0.5794(3) 0.7990(3) -0.0689(3) 0.036 Uiso 1 calc R .
C31 C 0.6672(4) 0.7806(4) -0.1711(3) 0.0378(10) Uani 1 d . .
H31 H 0.6542(4) 0.8319(4) -0.2006(3) 0.045 Uiso 1 calc R .
C32 C 0.7313(4) 0.7251(4) -0.2057(3) 0.0385(11) Uani 1 d . .
H32 H 0.7621(4) 0.7390(4) -0.2584(3) 0.046 Uiso 1 calc R .
C33 C 0.7502(3) 0.6486(3) -0.1626(3) 0.0326(9) Uani 1 d . .
H33 H 0.7943(3) 0.6116(3) -0.1862(3) 0.039 Uiso 1 calc R .
C34 C 0.7046(3) 0.6265(3) -0.0849(3) 0.0271(8) Uani 1 d . .
H34 H 0.7167(3) 0.5743(3) -0.0565(3) 0.033 Uiso 1 calc R .
C35 C 0.5779(3) 0.4874(3) 0.1680(3) 0.0198(7) Uani 1 d . .
C36 C 0.6499(3) 0.4385(3) 0.1259(3) 0.0260(8) Uani 1 d . .
H36 H 0.6801(3) 0.4520(3) 0.0728(3) 0.031 Uiso 1 calc R .
C37 C 0.6656(3) 0.3701(3) 0.1769(3) 0.0263(8) Uani 1 d . .
H37 H 0.7082(3) 0.3268(3) 0.1658(3) 0.032 Uiso 1 calc R .
C38 C 0.6043(3) 0.3757(3) 0.2526(3) 0.0216(8) Uani 1 d . .
N39 N 0.5518(2) 0.4487(2) 0.2447(2) 0.0191(6) Uani 1 d . .
C40 C 0.5978(3) 0.3148(3) 0.3197(3) 0.0216(8) Uani 1 d . .
C41 C 0.6596(3) 0.2381(3) 0.3109(3) 0.0236(8) Uani 1 d . .
C42 C 0.7726(3) 0.2635(3) 0.3346(3) 0.0240(8) Uani 1 d . .
H42 H 0.8097(3) 0.3276(3) 0.3607(3) 0.029 Uiso 1 calc R .
C43 C 0.8312(3) 0.1942(3) 0.3196(3) 0.0257(8) Uani 1 d . .
C44 C 0.9553(3) 0.2241(3) 0.3457(3) 0.0328(9) Uani 1 d . .
C45 C 0.9886(4) 0.2596(5) 0.4518(4) 0.061(2) Uani 1 d . .
H45A H 1.0670(5) 0.2773(34) 0.4683(6) 0.092 Uiso 1 calc R .
H45B H 0.9581(32) 0.2082(12) 0.4848(4) 0.092 Uiso 1 calc R .
H45C H 0.9618(33) 0.3154(21) 0.4689(6) 0.092 Uiso 1 calc R .
C46 C 1.0049(4) 0.3098(4) 0.2977(5) 0.058(2) Uani 1 d . .
H46A H 1.0825(7) 0.3308(21) 0.3189(24) 0.088 Uiso 1 calc R .
H46B H 0.9731(26) 0.3629(12) 0.3133(25) 0.088 Uiso 1 calc R .
H46C H 0.9900(31) 0.2893(10) 0.2308(5) 0.088 Uiso 1 calc R .
C47 C 1.0078(5) 0.1429(4) 0.3209(5) 0.063(2) Uani 1 d . .
H47A H 1.0858(5) 0.1669(10) 0.3382(30) 0.094 Uiso 1 calc R .
H47B H 0.9890(31) 0.1197(23) 0.2544(7) 0.094 Uiso 1 calc R .
H47C H 0.9821(29) 0.0903(15) 0.3542(25) 0.094 Uiso 1 calc R .
C48 C 0.7725(3) 0.0994(3) 0.2807(3) 0.0289(9) Uani 1 d . .
H48 H 0.8106(3) 0.0522(3) 0.2709(3) 0.035 Uiso 1 calc R .
C49 C 0.6590(3) 0.0718(3) 0.2556(3) 0.0280(9) Uani 1 d . .
C50 C 0.5991(4) -0.0340(3) 0.2099(3) 0.0355(10) Uani 1 d . .
C51 C 0.6524(6) -0.0663(4) 0.1294(4) 0.065(2) Uani 1 d . .
H51A H 0.6528(35) -0.0221(20) 0.0848(17) 0.098 Uiso 1 calc R .
H51B H 0.6122(23) -0.1311(14) 0.0992(21) 0.098 Uiso 1 calc R .
H51C H 0.7263(14) -0.0664(33) 0.1531(6) 0.098 Uiso 1 calc R .
C52 C 0.6037(5) -0.1008(4) 0.2825(4) 0.0522(14) Uani 1 d . .
H52A H 0.5664(29) -0.1668(6) 0.2540(8) 0.078 Uiso 1 calc R .
H52B H 0.5689(29) -0.0808(19) 0.3333(14) 0.078 Uiso 1 calc R .
H52C H 0.6787(5) -0.0970(23) 0.3063(21) 0.078 Uiso 1 calc R .
C53 C 0.4787(5) -0.0441(4) 0.1715(5) 0.064(2) Uani 1 d . .
H53A H 0.4737(5) -0.0010(26) 0.1264(25) 0.097 Uiso 1 calc R .
H53B H 0.4423(10) -0.0274(33) 0.2223(6) 0.097 Uiso 1 calc R .
H53C H 0.4446(11) -0.1104(9) 0.1417(30) 0.097 Uiso 1 calc R .
C54 C 0.6035(3) 0.1428(3) 0.2732(3) 0.0269(8) Uani 1 d . .
H54 H 0.5274(3) 0.1259(3) 0.2594(3) 0.032 Uiso 1 calc R .
C55 C 0.5342(3) 0.3160(3) 0.3902(3) 0.0208(7) Uani 1 d . .
C56 C 0.5316(3) 0.2566(3) 0.4629(3) 0.0257(8) Uani 1 d . .
H56 H 0.5709(3) 0.2103(3) 0.4710(3) 0.031 Uiso 1 calc R .
C57 C 0.4622(3) 0.2801(3) 0.5167(3) 0.0267(8) Uani 1 d . .
H57 H 0.4450(3) 0.2542(3) 0.5700(3) 0.032 Uiso 1 calc R .
C58 C 0.4190(3) 0.3531(3) 0.4771(3) 0.0210(7) Uani 1 d . .
N59 N 0.4657(2) 0.3750(2) 0.4009(2) 0.0215(6) Uani 1 d . .
C60 C 0.3415(3) 0.3949(3) 0.5097(3) 0.0245(8) Uani 1 d . .
H60 H 0.3167(3) 0.3749(3) 0.5632(3) 0.029 Uiso 1 calc R .
C91 C 0.9265(12) 0.5216(10) -0.0792(11) 0.102(4) Uani 0.50 d PDU .
C92 C 0.8912(7) 0.4566(8) -0.0455(8) 0.062(3) Uani 0.50 d PDU .
C93 C 0.9637(9) 0.4503(11) 0.0052(8) 0.097(4) Uani 0.50 d PDU .
C94 C 0.9268(15) 0.3897(9) 0.0437(11) 0.111(5) Uani 0.50 d PDU .
C95 C 0.9396(16) 0.4276(13) 0.1189(12) 0.103(5) Uani 0.50 d PDU .
C101 C 0.7838(16) 0.1813(23) 0.0303(21) 0.097(6) Uani 0.25 d PDU .
C102 C 0.8090(17) 0.1410(21) -0.0314(16) 0.113(7) Uani 0.25 d PDU .
C103 C 0.8856(17) 0.1226(20) 0.0012(21) 0.118(7) Uani 0.25 d PDU .
C104 C 0.8791(24) 0.0475(18) -0.0386(30) 0.124(8) Uani 0.25 d PDU .
C105 C 0.9657(28) 0.0399(25) -0.0248(31) 0.123(8) Uani 0.25 d PDU .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0202(2) 0.0188(2) 0.0237(2) 0.0063(2) 0.0070(2) 0.0104(2)
N1 0.020(2) 0.0182(15) 0.025(2) 0.0036(13) 0.0056(12) 0.0081(12)
C2 0.023(2) 0.021(2) 0.026(2) 0.005(2) 0.0072(15) 0.0080(15)
C3 0.031(2) 0.030(2) 0.031(2) 0.008(2) 0.016(2) 0.014(2)
C4 0.024(2) 0.027(2) 0.031(2) 0.005(2) 0.009(2) 0.012(2)
C5 0.021(2) 0.020(2) 0.023(2) 0.002(2) 0.0050(14) 0.0097(14)
C6 0.019(2) 0.018(2) 0.027(2) 0.004(2) 0.0019(14) 0.0083(14)
C7 0.023(2) 0.023(2) 0.026(2) 0.006(2) 0.0069(15) 0.0117(15)
C8 0.021(2) 0.022(2) 0.036(2) 0.005(2) 0.005(2) 0.0073(15)
C9 0.022(2) 0.031(2) 0.033(2) 0.009(2) 0.007(2) 0.011(2)
C10 0.020(2) 0.046(3) 0.049(3) 0.004(2) -0.001(2) 0.012(2)
C11 0.040(3) 0.141(7) 0.054(4) 0.013(4) 0.000(3) 0.019(4)
C12 0.036(3) 0.090(5) 0.075(4) 0.023(4) 0.007(3) -0.007(3)
C13 0.028(3) 0.084(5) 0.243(12) -0.032(7) -0.012(5) 0.030(3)
C14 0.023(2) 0.029(2) 0.031(2) 0.008(2) 0.006(2) 0.016(2)
C15 0.024(2) 0.022(2) 0.025(2) 0.008(2) 0.0047(15) 0.0102(15)
C16 0.028(2) 0.022(2) 0.036(2) 0.004(2) 0.004(2) 0.013(2)
C17 0.048(3) 0.034(2) 0.040(2) 0.001(2) 0.011(2) 0.019(2)
C18 0.049(3) 0.026(2) 0.047(3) 0.013(2) 0.014(2) 0.016(2)
C19 0.035(3) 0.026(2) 0.062(3) -0.004(2) -0.004(2) 0.011(2)
C20 0.018(2) 0.026(2) 0.030(2) 0.009(2) 0.0050(14) 0.0094(15)
C21 0.019(2) 0.018(2) 0.028(2) 0.003(2) 0.0021(14) 0.0081(14)
C22 0.026(2) 0.024(2) 0.030(2) 0.008(2) 0.006(2) 0.013(2)
C23 0.025(2) 0.024(2) 0.028(2) 0.009(2) 0.005(2) 0.008(2)
C24 0.021(2) 0.016(2) 0.022(2) 0.0015(15) 0.0029(14) 0.0053(14)
N25 0.019(2) 0.0191(15) 0.0235(15) 0.0047(13) 0.0034(12) 0.0091(12)
C26 0.022(2) 0.017(2) 0.018(2) 0.0026(14) 0.0040(14) 0.0028(14)
N27 0.0172(15) 0.023(2) 0.024(2) 0.0060(14) 0.0036(12) 0.0053(12)
N28 0.029(2) 0.023(2) 0.024(2) 0.0060(14) 0.0065(13) 0.0062(13)
C29 0.020(2) 0.026(2) 0.022(2) 0.004(2) 0.0041(14) 0.0017(15)
C30 0.033(2) 0.029(2) 0.031(2) 0.008(2) 0.008(2) 0.010(2)
C31 0.039(3) 0.042(3) 0.039(2) 0.024(2) 0.010(2) 0.011(2)
C32 0.034(2) 0.054(3) 0.032(2) 0.014(2) 0.014(2) 0.010(2)
C33 0.028(2) 0.039(2) 0.032(2) 0.006(2) 0.009(2) 0.010(2)
C34 0.025(2) 0.028(2) 0.028(2) 0.006(2) 0.007(2) 0.006(2)
C35 0.017(2) 0.018(2) 0.024(2) 0.0014(15) 0.0023(13) 0.0053(13)
C36 0.026(2) 0.029(2) 0.026(2) 0.005(2) 0.010(2) 0.010(2)
C37 0.027(2) 0.027(2) 0.030(2) 0.003(2) 0.009(2) 0.015(2)
C38 0.021(2) 0.022(2) 0.023(2) 0.002(2) 0.0042(14) 0.0099(14)
N39 0.0181(15) 0.0176(14) 0.0239(15) 0.0048(13) 0.0037(12) 0.0084(12)
C40 0.019(2) 0.020(2) 0.026(2) 0.002(2) -0.0001(14) 0.0086(14)
C41 0.027(2) 0.024(2) 0.025(2) 0.006(2) 0.0056(15) 0.014(2)
C42 0.027(2) 0.021(2) 0.026(2) 0.003(2) 0.0035(15) 0.012(2)
C43 0.026(2) 0.030(2) 0.026(2) 0.004(2) 0.005(2) 0.015(2)
C44 0.024(2) 0.038(2) 0.042(2) 0.006(2) 0.009(2) 0.017(2)
C45 0.033(3) 0.099(5) 0.050(3) 0.013(3) 0.000(2) 0.016(3)
C46 0.040(3) 0.060(3) 0.089(4) 0.034(3) 0.023(3) 0.020(3)
C47 0.037(3) 0.058(3) 0.102(5) 0.010(3) 0.015(3) 0.028(3)
C48 0.034(2) 0.030(2) 0.029(2) 0.002(2) 0.004(2) 0.021(2)
C49 0.034(2) 0.023(2) 0.028(2) 0.002(2) 0.002(2) 0.014(2)
C50 0.037(2) 0.025(2) 0.042(2) -0.003(2) -0.003(2) 0.014(2)
C51 0.081(5) 0.047(3) 0.058(4) -0.016(3) 0.016(3) 0.010(3)
C52 0.064(4) 0.030(2) 0.057(3) 0.002(2) -0.002(3) 0.011(2)
C53 0.056(4) 0.033(3) 0.088(4) -0.013(3) -0.029(3) 0.014(2)
C54 0.023(2) 0.027(2) 0.032(2) 0.003(2) 0.001(2) 0.013(2)
C55 0.022(2) 0.017(2) 0.025(2) 0.006(2) 0.0016(14) 0.0076(14)
C56 0.028(2) 0.023(2) 0.029(2) 0.007(2) 0.002(2) 0.012(2)
C57 0.033(2) 0.024(2) 0.028(2) 0.011(2) 0.008(2) 0.011(2)
C58 0.025(2) 0.017(2) 0.022(2) 0.004(2) 0.0032(14) 0.0075(14)
N59 0.023(2) 0.020(2) 0.025(2) 0.0049(13) 0.0059(12) 0.0102(12)
C60 0.028(2) 0.024(2) 0.024(2) 0.007(2) 0.008(2) 0.009(2)
C91 0.103(9) 0.113(7) 0.095(7) -0.010(7) 0.003(7) 0.058(7)
C92 0.038(5) 0.063(6) 0.079(6) -0.025(5) 0.030(5) 0.007(5)
C93 0.086(7) 0.112(8) 0.098(7) -0.003(7) 0.042(7) 0.029(7)
C94 0.120(9) 0.123(8) 0.091(7) 0.022(8) 0.035(7) 0.021(7)
C95 0.110(9) 0.090(8) 0.107(6) 0.020(7) 0.037(7) 0.014(7)
C101 0.115(10) 0.101(10) 0.072(10) 0.020(9) -0.002(9) 0.033(9)
C102 0.115(10) 0.119(10) 0.107(11) 0.036(9) 0.002(9) 0.035(9)
C103 0.116(9) 0.119(10) 0.116(12) 0.013(9) 0.036(9) 0.020(9)
C104 0.121(10) 0.119(9) 0.132(13) 0.013(10) 0.032(10) 0.029(10)
C105 0.116(9) 0.122(11) 0.133(13) 0.020(10) 0.022(10) 0.037(10)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N39 2.017(3) . ?
Zn1 N1 2.020(3) . ?
Zn1 N59 2.042(3) . ?
Zn1 N25 2.047(3) . ?
N1 C2 1.355(5) . ?
N1 C5 1.374(4) . ?
C2 C60 1.389(5) . ?
C2 C3 1.425(5) . ?
C3 C4 1.339(6) . ?
C4 C5 1.428(5) . ?
C5 C6 1.389(5) . ?
C6 C21 1.388(5) . ?
C6 C7 1.500(5) . ?
C7 C8 1.380(5) . ?
C7 C20 1.383(5) . ?
C8 C9 1.402(5) . ?
C9 C14 1.369(6) . ?
C9 C10 1.525(6) . ?
C10 C13 1.479(8) . ?
C10 C11 1.503(8) . ?
C10 C12 1.546(8) . ?
C14 C15 1.397(5) . ?
C15 C20 1.378(5) . ?
C15 C16 1.532(5) . ?
C16 C18 1.526(6) . ?
C16 C17 1.526(6) . ?
C16 C19 1.535(6) . ?
C21 N25 1.380(4) . ?
C21 C22 1.420(5) . ?
C22 C23 1.337(5) . ?
C23 C24 1.444(5) . ?
C24 N25 1.356(5) . ?
C24 C26 1.410(5) . ?
C26 C35 1.405(5) . ?
C26 N27 1.408(5) . ?
N27 N28 1.257(5) . ?
N28 C29 1.415(5) . ?
C29 C30 1.383(6) . ?
C29 C34 1.393(6) . ?
C30 C31 1.375(6) . ?
C31 C32 1.371(7) . ?
C32 C33 1.378(7) . ?
C33 C34 1.377(6) . ?
C35 N39 1.352(5) . ?
C35 C36 1.437(5) . ?
C36 C37 1.335(6) . ?
C37 C38 1.440(5) . ?
C38 N39 1.376(4) . ?
C38 C40 1.384(6) . ?
C40 C55 1.392(5) . ?
C40 C41 1.500(5) . ?
C41 C54 1.382(6) . ?
C41 C42 1.385(5) . ?
C42 C43 1.390(5) . ?
C43 C48 1.387(6) . ?
C43 C44 1.522(6) . ?
C44 C47 1.503(6) . ?
C44 C45 1.530(7) . ?
C44 C46 1.532(7) . ?
C48 C49 1.392(6) . ?
C49 C54 1.387(5) . ?
C49 C50 1.539(6) . ?
C50 C51 1.511(7) . ?
C50 C52 1.514(7) . ?
C50 C53 1.529(7) . ?
C55 N59 1.364(4) . ?
C55 C56 1.435(5) . ?
C56 C57 1.333(5) . ?
C57 C58 1.436(5) . ?
C58 N59 1.364(5) . ?
C58 C60 1.380(5) . ?
C91 C92 1.131(9) . ?
C91 C93 1.58(2) 2_765 ?
C91 C93 1.777(12) . ?
C91 C95 1.89(2) 2_765 ?
C91 C94 1.955(15) 2_765 ?
C92 C93 1.132(9) . ?
C92 C94 1.777(12) . ?
C92 C93 1.97(2) 2_765 ?
C93 C94 1.131(9) . ?
C93 C93 1.54(3) 2_765 ?
C93 C91 1.58(2) 2_765 ?
C93 C95 1.777(12) . ?
C93 C92 1.97(2) 2_765 ?
C94 C95 1.131(9) . ?
C94 C91 1.955(15) 2_765 ?
C95 C91 1.89(2) 2_765 ?
C101 C102 1.132(9) . ?
C101 C103 1.777(12) . ?
C102 C103 1.131(9) . ?
C102 C104 1.777(12) . ?
C103 C104 1.131(9) . ?
C103 C105 1.777(12) . ?
C104 C105 1.131(9) . ?
C105 C105 1.76(7) 2_755 ?

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
N39 Zn1 N1 178.92(12) . . ?
N39 Zn1 N59 89.73(12) . . ?
N1 Zn1 N59 90.08(12) . . ?
N39 Zn1 N25 89.76(12) . . ?
N1 Zn1 N25 90.45(12) . . ?
N59 Zn1 N25 178.52(13) . . ?
C2 N1 C5 106.7(3) . . ?
C2 N1 Zn1 126.5(2) . . ?
C5 N1 Zn1 126.8(2) . . ?
N1 C2 C60 125.4(3) . . ?
N1 C2 C3 109.6(3) . . ?
C60 C2 C3 125.0(4) . . ?
C4 C3 C2 107.5(3) . . ?
C3 C4 C5 107.2(3) . . ?
N1 C5 C6 125.5(3) . . ?
N1 C5 C4 109.0(3) . . ?
C6 C5 C4 125.4(3) . . ?
C21 C6 C5 125.8(3) . . ?
C21 C6 C7 116.5(3) . . ?
C5 C6 C7 117.7(3) . . ?
C8 C7 C20 119.6(3) . . ?
C8 C7 C6 121.9(3) . . ?
C20 C7 C6 118.5(3) . . ?
C7 C8 C9 120.5(4) . . ?
C14 C9 C8 118.1(4) . . ?
C14 C9 C10 121.8(4) . . ?
C8 C9 C10 120.1(4) . . ?
C13 C10 C11 110.8(6) . . ?
C13 C10 C9 114.0(4) . . ?
C11 C10 C9 111.0(4) . . ?
C13 C10 C12 107.1(6) . . ?
C11 C10 C12 105.1(5) . . ?
C9 C10 C12 108.4(4) . . ?
C9 C14 C15 122.6(3) . . ?
C20 C15 C14 117.7(3) . . ?
C20 C15 C16 122.6(3) . . ?
C14 C15 C16 119.7(3) . . ?
C18 C16 C17 109.9(3) . . ?
C18 C16 C15 108.9(3) . . ?
C17 C16 C15 110.1(3) . . ?
C18 C16 C19 108.6(4) . . ?
C17 C16 C19 107.6(4) . . ?
C15 C16 C19 111.7(3) . . ?
C15 C20 C7 121.4(3) . . ?
N25 C21 C6 125.9(4) . . ?
N25 C21 C22 109.5(3) . . ?
C6 C21 C22 124.6(3) . . ?
C23 C22 C21 108.0(3) . . ?
C22 C23 C24 106.4(3) . . ?
N25 C24 C26 123.3(3) . . ?
N25 C24 C23 110.0(3) . . ?
C26 C24 C23 126.6(3) . . ?
C24 N25 C21 106.0(3) . . ?
C24 N25 Zn1 128.1(2) . . ?
C21 N25 Zn1 125.3(3) . . ?
C35 C26 N27 110.0(3) . . ?
C35 C26 C24 125.4(3) . . ?
N27 C26 C24 124.4(3) . . ?
N28 N27 C26 118.4(3) . . ?
N27 N28 C29 112.8(3) . . ?
C30 C29 C34 120.1(4) . . ?
C30 C29 N28 115.4(4) . . ?
C34 C29 N28 124.5(4) . . ?
C31 C30 C29 120.0(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C33 120.2(4) . . ?
C34 C33 C32 120.7(4) . . ?
C33 C34 C29 118.9(4) . . ?
N39 C35 C26 126.4(3) . . ?
N39 C35 C36 109.5(3) . . ?
C26 C35 C36 124.1(3) . . ?
C37 C36 C35 107.4(3) . . ?
C36 C37 C38 107.3(3) . . ?
N39 C38 C40 126.5(3) . . ?
N39 C38 C37 108.7(3) . . ?
C40 C38 C37 124.7(3) . . ?
C35 N39 C38 107.0(3) . . ?
C35 N39 Zn1 126.3(2) . . ?
C38 N39 Zn1 126.0(2) . . ?
C38 C40 C55 125.3(3) . . ?
C38 C40 C41 116.2(3) . . ?
C55 C40 C41 118.4(3) . . ?
C54 C41 C42 120.1(3) . . ?
C54 C41 C40 119.3(3) . . ?
C42 C41 C40 120.5(3) . . ?
C41 C42 C43 120.8(4) . . ?
C48 C43 C42 117.6(4) . . ?
C48 C43 C44 122.6(3) . . ?
C42 C43 C44 119.7(4) . . ?
C47 C44 C43 113.8(4) . . ?
C47 C44 C45 107.6(5) . . ?
C43 C44 C45 109.6(4) . . ?
C47 C44 C46 108.1(4) . . ?
C43 C44 C46 110.8(4) . . ?
C45 C44 C46 106.7(5) . . ?
C43 C48 C49 122.9(4) . . ?
C54 C49 C48 117.6(4) . . ?
C54 C49 C50 122.1(4) . . ?
C48 C49 C50 120.3(3) . . ?
C51 C50 C52 109.4(4) . . ?
C51 C50 C53 108.2(5) . . ?
C52 C50 C53 108.0(5) . . ?
C51 C50 C49 110.1(4) . . ?
C52 C50 C49 109.4(4) . . ?
C53 C50 C49 111.7(4) . . ?
C41 C54 C49 120.9(4) . . ?
N59 C55 C40 124.8(4) . . ?
N59 C55 C56 109.7(3) . . ?
C40 C55 C56 125.5(3) . . ?
C57 C56 C55 107.2(3) . . ?
C56 C57 C58 107.2(3) . . ?
N59 C58 C60 124.5(3) . . ?
N59 C58 C57 109.6(3) . . ?
C60 C58 C57 125.9(4) . . ?
C58 N59 C55 106.3(3) . . ?
C58 N59 Zn1 126.4(2) . . ?
C55 N59 Zn1 127.3(3) . . ?
C58 C60 C2 126.9(4) . . ?
C92 C91 C93 91.6(10) . 2_765 ?
C92 C91 C93 38.3(6) . . ?
C93 C91 C93 54.1(10) 2_765 . ?
C92 C91 C95 135.8(12) . 2_765 ?
C93 C91 C95 60.9(8) 2_765 2_765 ?
C93 C91 C95 102.6(10) . 2_765 ?
C92 C91 C94 126.8(9) . 2_765 ?
C93 C91 C94 35.4(5) 2_765 2_765 ?
C93 C91 C94 88.8(8) . 2_765 ?
C95 C91 C94 34.2(4) 2_765 2_765 ?
C91 C92 C93 103.5(11) . . ?
C91 C92 C94 141.5(5) . . ?
C93 C92 C94 38.2(6) . . ?
C91 C92 C93 53.4(9) . 2_765 ?
C93 C92 C93 51.1(10) . 2_765 ?
C94 C92 C93 88.3(7) . 2_765 ?
C94 C93 C92 103.5(11) . . ?
C94 C93 C93 156.4(15) . 2_765 ?
C92 C93 C93 93.9(10) . 2_765 ?
C94 C93 C91 90.6(9) . 2_765 ?
C92 C93 C91 161.6(15) . 2_765 ?
C93 C93 C91 69.5(10) 2_765 2_765 ?
C94 C93 C91 141.6(5) . . ?
C92 C93 C91 38.3(6) . . ?
C93 C93 C91 56.4(9) 2_765 . ?
C91 C93 C91 125.9(10) 2_765 . ?
C94 C93 C95 38.2(6) . . ?
C92 C93 C95 116.6(12) . . ?
C93 C93 C95 119.2(14) 2_765 . ?
C91 C93 C95 68.1(10) 2_765 . ?
C91 C93 C95 138.9(12) . . ?
C94 C93 C92 125.5(9) . 2_765 ?
C92 C93 C92 128.9(10) . 2_765 ?
C93 C93 C92 35.0(5) 2_765 2_765 ?
C91 C93 C92 35.0(5) 2_765 2_765 ?
C91 C93 C92 91.1(8) . 2_765 ?
C95 C93 C92 97.1(9) . 2_765 ?
C95 C94 C93 103.5(11) . . ?
C95 C94 C92 116.6(12) . . ?
C93 C94 C92 38.2(6) . . ?
C95 C94 C91 69.7(12) . 2_765 ?
C93 C94 C91 54.0(9) . 2_765 ?
C92 C94 C91 91.6(7) . 2_765 ?
C94 C95 C93 38.3(6) . . ?
C94 C95 C91 76.1(11) . 2_765 ?
C93 C95 C91 51.0(7) . 2_765 ?
C102 C101 C103 38.2(6) . . ?
C101 C102 C103 103.5(11) . . ?
C101 C102 C104 131.5(21) . . ?
C103 C102 C104 38.3(6) . . ?
C102 C103 C104 103.5(11) . . ?
C102 C103 C101 38.2(6) . . ?
C104 C103 C101 131.5(21) . . ?
C102 C103 C105 138.9(14) . . ?
C104 C103 C105 38.2(6) . . ?
C101 C103 C105 167.2(27) . . ?
C103 C104 C105 103.5(11) . . ?
C103 C104 C102 38.2(6) . . ?
C105 C104 C102 138.9(14) . . ?
C104 C105 C105 137.5(51) . 2_755 ?
C104 C105 C103 38.2(6) . . ?
C105 C105 C103 142.9(42) 2_755 . ?

_refine_diff_density_max    1.637
_refine_diff_density_min   -0.543
_refine_diff_density_rms    0.102

#===END

#  structure 5c
data_CRYSTALS_cif
_database_code_CSD                  173280
_audit_creation_date        01-24-09
_audit_creation_method CRYSTALS_ver_12-03-99
#  sjb17b
#=============================================================
_chemical_name_systematic     ?  # IUPAC name, in full

_chemical_melting_point                    'not measured'
# choose from 'full, fullcycle, atomblock, userblock, diagonal, sparse'
_refine_ls_matrix_type                      full
# choose from 'heavy, direct, difmap, geom'
_atom_sites_solution_primary                direct
# _atom_sites_solution_secondary            difmap
_atom_sites_solution_hydrogens              geom
# choose from 'none, undef, noref, refall, refxyz, refU, constr, mixed'
_refine_ls_hydrogen_treatment               noref
#****************************************************************************
# General computing
#=============================================================
_computing_structure_refinement
;
CRYSTALS (Watkin et all 2001)
;
_computing_publication_material
;
CRYSTALS (Watkin et all 2001)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
#=============================================================
_cell_length_a 13.3930(7)
_cell_angle_alpha 95.685(3)
_cell_length_b 13.4790(5)
_cell_angle_beta  95.402(2)
_cell_length_c 17.9480(9)
_cell_angle_gamma 104.110(3)
_cell_volume   3103.3
_symmetry_cell_setting 'Triclinic '
_symmetry_space_group_name_H-M 'P -1 '

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   '    0.0020    0.0020    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0040    0.0030   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'Si  '    0.0720    0.0710    6.2915    2.4386
3.0353   32.3337    1.9891    0.6785    1.5410   81.6937    1.1407
'International_Tables_Vol_IV_Table_2.2B'
'Zn  '    0.2220    1.4310   14.0743    3.2655
7.0318    0.2333    5.1652   10.3163    2.4100   58.7097    1.3041
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
' C69 H68 N7 Si1 Zn1 '
_chemical_formula_moiety
' C69 H68 N7 Si1 Zn1 '
_chemical_compound_source
;
?
;
_chemical_formula_weight  1088.82
_cell_measurement_reflns_used    28769
_cell_measurement_theta_min        0
_cell_measurement_theta_max       27
_cell_measurement_temperature    150
_cell_formula_units_Z 		2
_exptl_crystal_description ' block '
_exptl_crystal_colour ' green '
_exptl_crystal_size_min 0.20
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_max 0.20
_exptl_crystal_density_diffrn 1.165
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 1150.698
_exptl_absorpt_coefficient_mu 0.460
# Sheldrick geometric definitions 0.91 0.91
_diffrn_measurement_device_type
;
Enraf-Nonius DIP2000
;
_diffrn_radiation_monochromator graphite
_computing_data_collection
;
Xpress Data collection (MAC Science, 1989)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
STRUCTURE SOLUTION
;
_diffrn_measurement_method \w
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min 0.91
_exptl_absorpt_correction_T_max 0.91
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature        150
_diffrn_reflns_number 11907
_reflns_number_total 11907
_diffrn_reflns_av_R_equivalents 0.00
# Number of reflections with Friedels Law is 11907
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 12789
_diffrn_measured_fraction_theta_max 0.931
_reflns_number_gt 6181
_diffrn_reflns_theta_min 1.15
_diffrn_reflns_theta_max 26.44
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_limit_l_max 22
_reflns_limit_h_min -16
_reflns_limit_h_max 16
_reflns_limit_k_min -16
_reflns_limit_k_max 16
_reflns_limit_l_min 0
_reflns_limit_l_max 22
_refine_diff_density_min 0.00
_refine_diff_density_max 0.00
_reflns_threshold_expression  >7.00\s(I)
_refine_ls_number_reflns 6181
_refine_ls_number_parameters 674
_refine_ls_R_factor_gt 0.0592
_refine_ls_wR_factor_ref 0.0659
_refine_ls_goodness_of_fit_ref 0.9152
_refine_ls_shift/su_max 0.069509
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Chebychev polynomial with 4 parameters, Carruthers & Watkin , 1979,
3.38    -.838     2.71    -.530
;
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71073


_publ_section_references
;
Spare


MAC Science, (1989) Xpress


Otwinowski, Z. & Minor, W. (1996), Processing of X-ray
Diffraction Data Collected in Oscillation Mode. Methods Enzymol.
276, 1997, 307-326. Ed Carter, C.W. & Sweet, R.M., Academic Press.


Watkin, D.J., Prout, C.K., Carruthers, J.R., Betteridge, P.W. & Cooper
R.I. (2001) CRYSTALS
Issue 11. Chemical Crystallography Laboratory, OXFORD, UK.


Watkin, D.J., Prout, C.K. & Pearce, L.J. (1996) CAMERON, Chemical
Crystallography Laboratory, OXFORD, UK.
;

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn1 0.26492(4) 0.06434(4) 0.70330(3) 0.0116 1.0000 Uani
Si2 0.45606(13) -0.20080(14) -0.04395(8) 0.0308 1.0000 Uani
N3 0.2594(3) -0.0674(3) 0.6309(2) 0.0144 1.0000 Uani
N4 0.3747(3) 0.1454(3) 0.6434(2) 0.0130 1.0000 Uani
N5 0.3169(3) 0.1817(3) 0.7923(2) 0.0152 1.0000 Uani
N6 0.1938(3) -0.0304(3) 0.7781(2) 0.0155 1.0000 Uani
N7 0.3863(3) 0.0062(3) 0.4601(2) 0.0190 1.0000 Uani
N8 0.3245(3) -0.0637(3) 0.4142(2) 0.0233 1.0000 Uani
N901 0.1268(3) 0.0942(3) 0.6473(2) 0.0224 1.0000 Uani
C9 0.3001(3) -0.0731(4) 0.5641(2) 0.0148 1.0000 Uani
C10 0.3570(3) 0.0139(4) 0.5336(3) 0.0159 1.0000 Uani
C11 0.3976(3) 0.1137(4) 0.5743(2) 0.0144 1.0000 Uani
C12 0.4733(4) 0.1947(4) 0.5484(3) 0.0194 1.0000 Uani
C13 0.4966(4) 0.2754(4) 0.6032(3) 0.0215 1.0000 Uani
C14 0.4348(4) 0.2445(4) 0.6631(3) 0.0165 1.0000 Uani
C15 0.4402(4) 0.3067(4) 0.7322(3) 0.0174 1.0000 Uani
C16 0.3840(4) 0.2744(4) 0.7923(3) 0.0185 1.0000 Uani
C17 0.3866(4) 0.3395(4) 0.8620(3) 0.0225 1.0000 Uani
C18 0.3201(4) 0.2843(4) 0.9026(3) 0.0257 1.0000 Uani
C19 0.2771(4) 0.1842(4) 0.8597(3) 0.0221 1.0000 Uani
C20 0.2053(4) 0.1030(4) 0.8836(3) 0.0246 1.0000 Uani
C21 0.1675(4) 0.0031(4) 0.8455(3) 0.0224 1.0000 Uani
C22 0.0954(4) -0.0797(4) 0.8734(3) 0.0266 1.0000 Uani
C23 0.0810(4) -0.1637(4) 0.8220(3) 0.0248 1.0000 Uani
C24 0.1440(4) -0.1320(4) 0.7621(3) 0.0186 1.0000 Uani
C25 0.1506(4) -0.1974(4) 0.6984(3) 0.0188 1.0000 Uani
C26 0.2093(3) -0.1665(4) 0.6395(3) 0.0170 1.0000 Uani
C27 0.2228(4) -0.2364(4) 0.5777(3) 0.0199 1.0000 Uani
C28 0.2791(4) -0.1798(4) 0.5312(3) 0.0198 1.0000 Uani
C29 0.3565(4) -0.0793(4) 0.3414(3) 0.0202 1.0000 Uani
C30 0.4450(4) -0.0205(4) 0.3166(3) 0.0218 1.0000 Uani
C34 0.4676(4) -0.0438(4) 0.2444(3) 0.0260 1.0000 Uani
C35 0.4030(4) -0.1279(4) 0.1958(3) 0.0259 1.0000 Uani
C36 0.3162(5) -0.1865(4) 0.2215(3) 0.0333 1.0000 Uani
C37 0.2917(4) -0.1625(5) 0.2938(3) 0.0295 1.0000 Uani
C38 0.4254(5) -0.1520(5) 0.1203(3) 0.0348 1.0000 Uani
C39 0.4391(5) -0.1724(5) 0.0567(3) 0.0354 1.0000 Uani
C40 0.5863(5) -0.1231(6) -0.0597(4) 0.0441 1.0000 Uani
C41 0.3521(6) -0.1625(7) -0.1013(4) 0.0611 1.0000 Uani
C42 0.4467(6) -0.3413(6) -0.0640(3) 0.0453 1.0000 Uani
C43 0.5087(4) 0.4138(4) 0.7430(3) 0.0189 1.0000 Uani
C44 0.4839(4) 0.4877(4) 0.7017(3) 0.0186 1.0000 Uani
C45 0.5426(4) 0.5898(4) 0.7134(2) 0.0179 1.0000 Uani
C47 0.6584(4) 0.5424(4) 0.8099(2) 0.0181 1.0000 Uani
C48 0.5972(4) 0.4410(4) 0.7961(3) 0.0210 1.0000 Uani
C46 0.6292(4) 0.6150(4) 0.7679(3) 0.0196 1.0000 Uani
C49 0.7561(4) 0.5704(4) 0.8674(3) 0.0245 1.0000 Uani
C50 0.5089(4) 0.6728(4) 0.6714(3) 0.0222 1.0000 Uani
C51 0.0898(4) -0.3076(4) 0.6894(3) 0.0190 1.0000 Uani
C52 -0.0017(4) -0.3389(4) 0.6409(3) 0.0189 1.0000 Uani
C53 -0.0618(4) -0.4409(4) 0.6306(3) 0.0190 1.0000 Uani
C54 -0.0249(4) -0.5112(4) 0.6699(3) 0.0207 1.0000 Uani
C55 0.0670(4) -0.4838(4) 0.7194(3) 0.0200 1.0000 Uani
C56 0.1240(4) -0.3805(4) 0.7288(3) 0.0187 1.0000 Uani
C57 -0.1620(4) -0.4723(4) 0.5760(3) 0.0240 1.0000 Uani
C58 0.1086(4) -0.5630(4) 0.7593(3) 0.0277 1.0000 Uani
C491 0.8408(5) 0.5308(7) 0.8320(4) 0.0571 1.0000 Uani
C492 0.7941(5) 0.6870(5) 0.8910(3) 0.0385 1.0000 Uani
C493 0.7319(5) 0.5190(5) 0.9391(3) 0.0414 1.0000 Uani
C501 0.4408(5) 0.7220(6) 0.7189(4) 0.0487 1.0000 Uani
C502 0.6018(4) 0.7579(4) 0.6576(4) 0.0367 1.0000 Uani
C503 0.4482(6) 0.6262(5) 0.5940(4) 0.0515 1.0000 Uani
C571 -0.2288(5) -0.3978(6) 0.5915(4) 0.0457 1.0000 Uani
C572 -0.1353(4) -0.4692(5) 0.4948(3) 0.0339 1.0000 Uani
C573 -0.2256(5) -0.5808(5) 0.5830(3) 0.0382 1.0000 Uani
C581 0.2048(6) -0.5777(7) 0.7257(5) 0.0598 1.0000 Uani
C582 0.1376(7) -0.5262(6) 0.8427(4) 0.0572 1.0000 Uani
C583 0.0297(6) -0.6681(6) 0.7503(5) 0.0594 1.0000 Uani
C902 0.0337(4) 0.0542(5) 0.6677(4) 0.0372 1.0000 Uani
C903 -0.0584(5) 0.0603(6) 0.6271(4) 0.0500 1.0000 Uani
C904 -0.0540(5) 0.1098(6) 0.5653(5) 0.0540 1.0000 Uani
C905 0.0418(6) 0.1509(6) 0.5436(4) 0.0547 1.0000 Uani
C906 0.1312(5) 0.1431(5) 0.5864(3) 0.0368 1.0000 Uani
H121 0.5028 0.1914 0.4990 0.0229 1.0000 Uiso
H131 0.5464 0.3445 0.6029 0.0227 1.0000 Uiso
H171 0.4293 0.4114 0.8760 0.0243 1.0000 Uiso
H181 0.3027 0.3071 0.9538 0.0282 1.0000 Uiso
H201 0.1807 0.1175 0.9330 0.0237 1.0000 Uiso
H221 0.0640 -0.0753 0.9215 0.0288 1.0000 Uiso
H231 0.0348 -0.2332 0.8242 0.0283 1.0000 Uiso
H271 0.1956 -0.3137 0.5711 0.0224 1.0000 Uiso
H281 0.3023 -0.2060 0.4834 0.0230 1.0000 Uiso
H301 0.4918 0.0389 0.3521 0.0276 1.0000 Uiso
H341 0.5320 -0.0015 0.2253 0.0319 1.0000 Uiso
H361 0.2686 -0.2464 0.1873 0.0372 1.0000 Uiso
H371 0.2289 -0.2058 0.3115 0.0335 1.0000 Uiso
H401 0.5984 -0.1367 -0.1131 0.0492 1.0000 Uiso
H402 0.6419 -0.1415 -0.0258 0.0492 1.0000 Uiso
H403 0.5915 -0.0474 -0.0466 0.0492 1.0000 Uiso
H411 0.3555 -0.1771 -0.1558 0.0792 1.0000 Uiso
H412 0.3555 -0.0878 -0.0873 0.0792 1.0000 Uiso
H413 0.2807 -0.2039 -0.0898 0.0792 1.0000 Uiso
H421 0.4548 -0.3591 -0.1189 0.0515 1.0000 Uiso
H422 0.5010 -0.3608 -0.0316 0.0515 1.0000 Uiso
H423 0.3760 -0.3825 -0.0550 0.0515 1.0000 Uiso
H441 0.4205 0.4667 0.6628 0.0210 1.0000 Uiso
H481 0.6165 0.3873 0.8257 0.0240 1.0000 Uiso
H491 0.6715 0.6880 0.7778 0.0222 1.0000 Uiso
H521 -0.0260 -0.2864 0.6128 0.0230 1.0000 Uiso
H541 -0.0672 -0.5847 0.6629 0.0234 1.0000 Uiso
H561 0.1901 -0.3574 0.7647 0.0202 1.0000 Uiso
H4911 0.9052 0.5733 0.8145 0.0593 1.0000 Uiso
H4912 0.8498 0.5377 0.8882 0.0593 1.0000 Uiso
H4913 0.8311 0.4567 0.8112 0.0593 1.0000 Uiso
H4921 0.8213 0.7638 0.8944 0.0416 1.0000 Uiso
H4922 0.7698 0.6677 0.9389 0.0416 1.0000 Uiso
H4923 0.8538 0.6549 0.8806 0.0416 1.0000 Uiso
H4931 0.7507 0.5761 0.9825 0.0410 1.0000 Uiso
H4932 0.7962 0.4963 0.9292 0.0410 1.0000 Uiso
H4933 0.6789 0.4599 0.9524 0.0410 1.0000 Uiso
H5011 0.4174 0.7752 0.6924 0.0628 1.0000 Uiso
H5012 0.4801 0.7534 0.7690 0.0628 1.0000 Uiso
H5013 0.3776 0.6668 0.7269 0.0628 1.0000 Uiso
H5021 0.5767 0.8101 0.6299 0.0424 1.0000 Uiso
H5022 0.6424 0.7927 0.7067 0.0424 1.0000 Uiso
H5023 0.6476 0.7272 0.6263 0.0424 1.0000 Uiso
H5031 0.4273 0.6815 0.5684 0.0553 1.0000 Uiso
H5032 0.3846 0.5722 0.6013 0.0553 1.0000 Uiso
H5033 0.4928 0.5939 0.5633 0.0553 1.0000 Uiso
H5711 -0.2948 -0.4201 0.5555 0.0535 1.0000 Uiso
H5712 -0.2474 -0.4003 0.6444 0.0535 1.0000 Uiso
H5713 -0.1910 -0.3272 0.5852 0.0535 1.0000 Uiso
H5721 -0.2015 -0.4901 0.4588 0.0366 1.0000 Uiso
H5722 -0.0926 -0.5190 0.4835 0.0366 1.0000 Uiso
H5723 -0.0966 -0.3984 0.4883 0.0366 1.0000 Uiso
H5731 -0.2909 -0.5985 0.5462 0.0395 1.0000 Uiso
H5732 -0.2448 -0.5845 0.6352 0.0395 1.0000 Uiso
H5733 -0.1844 -0.6318 0.5711 0.0395 1.0000 Uiso
H5811 0.2321 -0.6297 0.7511 0.0828 1.0000 Uiso
H5812 0.2581 -0.5112 0.7313 0.0828 1.0000 Uiso
H5813 0.1848 -0.6042 0.6701 0.0828 1.0000 Uiso
H5821 0.1652 -0.5778 0.8685 0.0665 1.0000 Uiso
H5822 0.0746 -0.5157 0.8658 0.0665 1.0000 Uiso
H5823 0.1918 -0.4583 0.8506 0.0665 1.0000 Uiso
H5831 0.0622 -0.7160 0.7779 0.0698 1.0000 Uiso
H5832 -0.0330 -0.6599 0.7730 0.0698 1.0000 Uiso
H5833 0.0126 -0.6950 0.6962 0.0698 1.0000 Uiso
H9021 0.0283 0.0187 0.7145 0.0409 1.0000 Uiso
H9031 -0.1271 0.0300 0.6452 0.0631 1.0000 Uiso
H9041 -0.1186 0.1156 0.5336 0.0608 1.0000 Uiso
H9051 0.0489 0.1874 0.4962 0.0614 1.0000 Uiso
C801 0.1004(9) -0.2732(9) 0.0306(7) 0.1035(18) 1.0000 Uiso
C802 0.0255(8) -0.2101(9) 0.0589(7) 0.1035(18) 1.0000 Uiso
C803 0.0767(9) -0.1240(9) 0.1318(6) 0.1035(18) 1.0000 Uiso
C804 0.1469(9) -0.0344(9) 0.1104(6) 0.1035(18) 1.0000 Uiso
C805 0.1859(9) 0.0395(9) 0.1818(7) 0.1035(18) 1.0000 Uiso

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0130(3) 0.0114(3) 0.0097(3) 0.00045(19) 0.00222(19) 0.0018(2)
Si2 0.0349(9) 0.049(1) 0.0126(7) -0.0018(6) 0.0036(6) 0.0210(8)
N3 0.018(2) 0.012(2) 0.0143(18) 0.0018(15) 0.0048(15) 0.0044(15)
N4 0.0135(19) 0.014(2) 0.0112(18) 0.0022(15) 0.0015(15) 0.0024(15)
N5 0.020(2) 0.017(2) 0.0068(17) -0.0057(15) 0.0008(15) 0.0036(16)
N6 0.018(2) 0.016(2) 0.0124(18) 0.0031(15) 0.0076(15) 0.0025(16)
N7 0.023(2) 0.023(2) 0.0117(19) 0.0036(17) 0.0030(16) 0.0051(17)
N8 0.026(2) 0.027(2) 0.016(2) 0.0025(18) 0.0016(17) 0.0060(19)
N901 0.018(2) 0.024(2) 0.026(2) 0.0037(18) -0.0015(17) 0.0073(17)
C9 0.012(2) 0.016(2) 0.015(2) 0.0000(18) -0.0016(17) 0.0017(17)
C10 0.015(2) 0.019(2) 0.015(2) 0.0001(19) 0.0015(18) 0.0060(19)
C11 0.013(2) 0.018(2) 0.015(2) 0.0037(18) 0.0038(17) 0.0065(18)
C12 0.017(2) 0.023(3) 0.018(2) 0.005(2) 0.0042(18) 0.0026(19)
C13 0.019(2) 0.022(3) 0.019(2) 0.002(2) 0.0027(19) -0.004(2)
C14 0.014(2) 0.017(2) 0.017(2) 0.0017(19) -0.0023(18) 0.0049(18)
C15 0.017(2) 0.014(2) 0.019(2) 0.0034(19) -0.0010(18) 0.0025(19)
C16 0.019(2) 0.017(2) 0.019(2) -0.0010(19) -0.0032(19) 0.0083(19)
C17 0.027(3) 0.022(3) 0.017(2) -0.005(2) -0.002(2) 0.007(2)
C18 0.034(3) 0.027(3) 0.014(2) -0.004(2) 0.005(2) 0.005(2)
C19 0.030(3) 0.026(3) 0.012(2) 0.004(2) 0.0033(19) 0.009(2)
C20 0.030(3) 0.030(3) 0.014(2) 0.000(2) 0.008(2) 0.007(2)
C21 0.023(3) 0.026(3) 0.019(2) 0.005(2) 0.005(2) 0.008(2)
C22 0.028(3) 0.034(3) 0.019(2) 0.003(2) 0.013(2) 0.007(2)
C23 0.027(3) 0.023(3) 0.022(2) 0.007(2) 0.007(2) 0.000(2)
C24 0.017(2) 0.018(3) 0.021(2) 0.006(2) 0.0026(19) 0.0034(19)
C25 0.017(2) 0.014(2) 0.025(2) 0.006(2) 0.0012(19) 0.0026(19)
C26 0.014(2) 0.019(3) 0.018(2) 0.0011(19) -0.0003(18) 0.0057(19)
C27 0.022(3) 0.017(2) 0.019(2) 0.0011(19) 0.0007(19) 0.0035(19)
C28 0.020(2) 0.023(3) 0.017(2) -0.003(2) 0.0021(19) 0.010(2)
C29 0.029(3) 0.023(3) 0.013(2) 0.0024(19) 0.0013(19) 0.013(2)
C30 0.025(3) 0.023(3) 0.017(2) -0.002(2) -0.0011(19) 0.007(2)
C34 0.029(3) 0.036(3) 0.019(2) 0.007(2) 0.006(2) 0.018(2)
C35 0.038(3) 0.035(3) 0.011(2) 0.001(2) 0.001(2) 0.022(2)
C36 0.051(4) 0.028(3) 0.021(3) -0.003(2) 0.003(2) 0.013(3)
C37 0.035(3) 0.033(3) 0.018(2) 0.000(2) 0.002(2) 0.005(2)
C38 0.045(4) 0.037(3) 0.029(3) 0.003(3) 0.003(3) 0.024(3)
C39 0.040(3) 0.054(4) 0.015(3) -0.003(2) 0.000(2) 0.022(3)
C40 0.043(4) 0.052(4) 0.036(3) 0.002(3) 0.003(3) 0.011(3)
C41 0.058(5) 0.115(7) 0.024(3) 0.002(4) -0.001(3) 0.053(5)
C42 0.056(4) 0.052(4) 0.025(3) -0.001(3) 0.003(3) 0.011(3)
C43 0.023(3) 0.016(2) 0.014(2) -0.0032(18) 0.0015(18) 0.0018(19)
C44 0.018(2) 0.022(3) 0.015(2) -0.0011(19) -0.0018(18) 0.0061(19)
C45 0.019(2) 0.020(3) 0.013(2) -0.0006(19) 0.0052(18) 0.0028(19)
C47 0.016(2) 0.024(3) 0.011(2) -0.0023(19) 0.0020(18) 0.0022(19)
C48 0.025(3) 0.020(3) 0.020(2) 0.001(2) 0.004(2) 0.010(2)
C46 0.022(3) 0.017(2) 0.018(2) 0.0009(19) 0.0018(19) 0.0026(19)
C49 0.022(3) 0.026(3) 0.024(3) -0.001(2) -0.004(2) 0.006(2)
C50 0.022(3) 0.021(3) 0.023(2) 0.004(2) 0.002(2) 0.003(2)
C51 0.023(3) 0.016(2) 0.019(2) 0.0046(19) 0.0078(19) 0.005(2)
C52 0.021(2) 0.020(3) 0.015(2) 0.0006(19) 0.0038(18) 0.004(2)
C53 0.017(2) 0.025(3) 0.016(2) 0.0007(19) 0.0107(18) 0.003(2)
C54 0.019(2) 0.016(2) 0.024(2) -0.002(2) 0.012(2) -0.0031(19)
C55 0.019(2) 0.020(3) 0.021(2) 0.000(2) 0.0070(19) 0.004(2)
C56 0.015(2) 0.021(3) 0.019(2) -0.0003(19) 0.0008(18) 0.0057(19)
C57 0.014(2) 0.032(3) 0.023(2) -0.003(2) 0.0027(19) 0.002(2)
C58 0.028(3) 0.021(3) 0.037(3) 0.011(2) 0.006(2) 0.009(2)
C491 0.030(4) 0.089(6) 0.048(4) -0.022(4) -0.006(3) 0.024(4)
C492 0.043(4) 0.026(3) 0.036(3) -0.001(3) -0.016(3) -0.004(3)
C493 0.047(4) 0.038(4) 0.027(3) 0.001(3) -0.008(3) -0.005(3)
C501 0.056(4) 0.061(5) 0.055(4) 0.035(4) 0.031(3) 0.044(4)
C502 0.030(3) 0.022(3) 0.059(4) 0.015(3) 0.001(3) 0.005(2)
C503 0.076(5) 0.031(4) 0.034(3) 0.011(3) -0.026(3) -0.000(3)
C571 0.024(3) 0.063(5) 0.051(4) -0.010(3) -0.003(3) 0.022(3)
C572 0.027(3) 0.044(4) 0.024(3) 0.001(3) 0.000(2) -0.002(3)
C573 0.029(3) 0.044(4) 0.031(3) 0.005(3) 0.000(2) -0.010(3)
C581 0.063(5) 0.077(6) 0.069(5) 0.041(4) 0.028(4) 0.053(4)
C582 0.093(6) 0.045(4) 0.037(4) 0.017(3) -0.008(4) 0.027(4)
C583 0.060(5) 0.033(4) 0.082(6) 0.027(4) -0.014(4) 0.009(3)
C902 0.021(3) 0.047(4) 0.045(4) 0.008(3) -0.002(3) 0.014(3)
C903 0.022(3) 0.061(5) 0.068(5) 0.010(4) -0.001(3) 0.016(3)
C904 0.036(4) 0.047(4) 0.073(5) -0.001(4) -0.024(4) 0.016(3)
C905 0.060(5) 0.057(5) 0.053(4) 0.020(4) -0.014(4) 0.028(4)
C906 0.041(4) 0.042(4) 0.034(3) 0.015(3) -0.000(3) 0.021(3)

_refine_ls_extinction_method
'None'

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N3 . 2.076(4)    yes
Zn1 . N4 . 2.063(4)    yes
Zn1 . N5 . 2.072(4)    yes
Zn1 . N6 . 2.080(4)    yes
Zn1 . N901 . 2.165(4)    yes
Si2 . C39 . 1.855(5)    yes
Si2 . C40 . 1.866(7)    yes
Si2 . C41 . 1.857(7)    yes
Si2 . C42 . 1.864(8)    yes
N3 . C9 . 1.366(6)    yes
N3 . C26 . 1.371(6)    yes
N4 . C11 . 1.359(6)    yes
N4 . C14 . 1.373(6)    yes
N5 . C16 . 1.350(6)    yes
N5 . C19 . 1.366(6)    yes
N6 . C21 . 1.358(6)    yes
N6 . C24 . 1.358(6)    yes
N7 . N8 . 1.261(6)    yes
N7 . C10 . 1.412(6)    yes
N8 . C29 . 1.426(6)    yes
N901 . C902 . 1.333(7)    yes
N901 . C906 . 1.330(7)    yes
C9 . C10 . 1.423(7)    yes
C9 . C28 . 1.449(6)    yes
C10 . C11 . 1.418(6)    yes
C11 . C12 . 1.444(6)    yes
C12 . C13 . 1.346(7)    yes
C12 . H121 . 1.004(5)    no
C13 . C14 . 1.451(7)    yes
C13 . H131 . 1.006(5)    no
C14 . C15 . 1.412(6)    yes
C15 . C16 . 1.415(7)    yes
C15 . C43 . 1.493(6)    yes
C16 . C17 . 1.449(6)    yes
C17 . C18 . 1.336(8)    yes
C17 . H171 . 0.991(5)    no
C18 . C19 . 1.441(7)    yes
C18 . H181 . 1.006(5)    no
C19 . C20 . 1.401(7)    yes
C20 . C21 . 1.399(7)    yes
C20 . H201 . 0.992(5)    no
C21 . C22 . 1.451(7)    yes
C22 . C23 . 1.350(7)    yes
C22 . H221 . 0.999(5)    no
C23 . C24 . 1.462(7)    yes
C23 . H231 . 0.996(5)    no
C24 . C25 . 1.397(7)    yes
C25 . C26 . 1.411(7)    yes
C25 . C51 . 1.495(7)    yes
C26 . C27 . 1.438(7)    yes
C27 . C28 . 1.346(7)    yes
C27 . H271 . 1.007(5)    no
C28 . H281 . 1.001(5)    no
C29 . C30 . 1.393(7)    yes
C29 . C37 . 1.391(7)    yes
C30 . C34 . 1.382(7)    yes
C30 . H301 . 1.009(5)    no
C34 . C35 . 1.407(8)    yes
C34 . H341 . 1.021(6)    no
C35 . C36 . 1.383(8)    yes
C35 . C38 . 1.437(7)    yes
C36 . C37 . 1.396(7)    yes
C36 . H361 . 1.005(6)    no
C37 . H371 . 0.998(6)    no
C38 . C39 . 1.190(8)    yes
C40 . H401 . 0.994(6)    no
C40 . H402 . 1.011(7)    no
C40 . H403 . 1.007(7)    no
C41 . H411 . 0.986(7)    no
C41 . H412 . 1.003(9)    no
C41 . H413 . 1.033(9)    no
C42 . H421 . 1.013(6)    no
C42 . H422 . 0.989(7)    no
C42 . H423 . 1.011(7)    no
C43 . C44 . 1.382(7)    yes
C43 . C48 . 1.398(7)    yes
C44 . C45 . 1.393(7)    yes
C44 . H441 . 1.011(4)    no
C45 . C46 . 1.395(7)    yes
C45 . C50 . 1.541(7)    yes
C47 . C48 . 1.397(7)    yes
C47 . C46 . 1.398(7)    yes
C47 . C49 . 1.532(7)    yes
C48 . H481 . 1.006(5)    no
C46 . H491 . 0.997(5)    no
C49 . C491 . 1.529(8)    yes
C49 . C492 . 1.532(8)    yes
C49 . C493 . 1.545(8)    yes
C50 . C501 . 1.526(8)    yes
C50 . C502 . 1.530(7)    yes
C50 . C503 . 1.533(7)    yes
C51 . C52 . 1.382(7)    yes
C51 . C56 . 1.404(7)    yes
C52 . C53 . 1.399(7)    yes
C52 . H521 . 1.007(5)    no
C53 . C54 . 1.390(7)    yes
C53 . C57 . 1.528(7)    yes
C54 . C55 . 1.396(7)    yes
C54 . H541 . 1.003(5)    no
C55 . C56 . 1.400(7)    yes
C55 . C58 . 1.525(8)    yes
C56 . H561 . 1.006(5)    no
C57 . C571 . 1.523(8)    yes
C57 . C572 . 1.535(7)    yes
C57 . C573 . 1.527(8)    yes
C58 . C581 . 1.520(9)    yes
C58 . C582 . 1.511(9)    yes
C58 . C583 . 1.531(9)    yes
C491 . H4911 . 1.008(8)    no
C491 . H4912 . 0.997(7)    no
C491 . H4913 . 1.004(8)    no
C492 . H4921 . 1.005(6)    no
C492 . H4922 . 0.983(7)    no
C492 . H4923 . 1.020(7)    no
C493 . H4931 . 1.006(6)    no
C493 . H4932 . 1.006(7)    no
C493 . H4933 . 0.994(6)    no
C501 . H5011 . 0.994(6)    no
C501 . H5012 . 0.997(8)    no
C501 . H5013 . 1.014(7)    no
C502 . H5021 . 1.004(6)    no
C502 . H5022 . 0.998(6)    no
C502 . H5023 . 1.004(6)    no
C503 . H5031 . 0.995(7)    no
C503 . H5032 . 1.004(7)    no
C503 . H5033 . 0.996(9)    no
C571 . H5711 . 1.007(6)    no
C571 . H5712 . 1.007(7)    no
C571 . H5713 . 0.986(8)    no
C572 . H5721 . 1.009(5)    no
C572 . H5722 . 1.000(6)    no
C572 . H5723 . 0.993(6)    no
C573 . H5731 . 1.008(6)    no
C573 . H5732 . 0.997(6)    no
C573 . H5733 . 1.001(7)    no
C581 . H5811 . 0.995(7)    no
C581 . H5812 . 0.990(9)    no
C581 . H5813 . 1.014(9)    no
C582 . H5821 . 0.995(7)    no
C582 . H5822 . 1.009(9)    no
C582 . H5823 . 1.008(8)    no
C583 . H5831 . 1.005(7)    no
C583 . H5832 . 0.992(9)    no
C583 . H5833 . 0.988(9)    no
C902 . C903 . 1.397(8)    yes
C902 . H9021 . 1.006(7)    no
C903 . C904 . 1.349(11)    yes
C903 . H9031 . 1.009(7)    no
C904 . C905 . 1.377(11)    yes
C904 . H9041 . 1.013(6)    no
C905 . C906 . 1.392(9)    yes
C905 . H9051 . 1.024(7)    no
C801 . C802 . 1.554(13)    yes
C802 . C803 . 1.634(15)    yes
C803 . C804 . 1.447(12)    yes
C804 . C805 . 1.508(12)    yes

loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 . Zn1 . N4 . 88.29(15)    yes
N3 . Zn1 . N5 . 159.43(15)    yes
N4 . Zn1 . N5 . 88.33(15)    yes
N3 . Zn1 . N6 . 88.34(15)    yes
N4 . Zn1 . N6 . 162.38(14)    yes
N5 . Zn1 . N6 . 88.76(15)    yes
N3 . Zn1 . N901 . 95.40(15)    yes
N4 . Zn1 . N901 . 99.63(16)    yes
N5 . Zn1 . N901 . 105.17(16)    yes
N6 . Zn1 . N901 . 97.91(16)    yes
C39 . Si2 . C40 . 108.3(3)    yes
C39 . Si2 . C41 . 107.3(3)    yes
C40 . Si2 . C41 . 110.4(4)    yes
C39 . Si2 . C42 . 108.1(3)    yes
C40 . Si2 . C42 . 110.6(3)    yes
C41 . Si2 . C42 . 112.0(4)    yes
Zn1 . N3 . C9 . 127.4(3)    yes
Zn1 . N3 . C26 . 126.2(3)    yes
C9 . N3 . C26 . 106.3(4)    yes
Zn1 . N4 . C11 . 126.9(3)    yes
Zn1 . N4 . C14 . 127.0(3)    yes
C11 . N4 . C14 . 106.0(4)    yes
Zn1 . N5 . C16 . 127.6(3)    yes
Zn1 . N5 . C19 . 124.9(3)    yes
C16 . N5 . C19 . 106.9(4)    yes
Zn1 . N6 . C21 . 125.1(3)    yes
Zn1 . N6 . C24 . 126.5(3)    yes
C21 . N6 . C24 . 106.7(4)    yes
N8 . N7 . C10 . 114.0(4)    yes
N7 . N8 . C29 . 115.3(4)    yes
Zn1 . N901 . C902 . 120.8(4)    yes
Zn1 . N901 . C906 . 120.7(4)    yes
C902 . N901 . C906 . 118.0(5)    yes
N3 . C9 . C10 . 124.1(4)    yes
N3 . C9 . C28 . 109.9(4)    yes
C10 . C9 . C28 . 126.0(4)    yes
N7 . C10 . C9 . 122.1(4)    yes
N7 . C10 . C11 . 112.9(4)    yes
C9 . C10 . C11 . 124.7(4)    yes
N4 . C11 . C10 . 125.5(4)    yes
N4 . C11 . C12 . 110.7(4)    yes
C10 . C11 . C12 . 123.8(4)    yes
C11 . C12 . C13 . 106.7(4)    yes
C11 . C12 . H121 . 126.6(5)    no
C13 . C12 . H121 . 126.7(5)    no
C12 . C13 . C14 . 106.9(4)    yes
C12 . C13 . H131 . 127.1(5)    no
C14 . C13 . H131 . 125.9(5)    no
N4 . C14 . C13 . 109.7(4)    yes
N4 . C14 . C15 . 126.0(4)    yes
C13 . C14 . C15 . 124.3(4)    yes
C14 . C15 . C16 . 124.2(4)    yes
C14 . C15 . C43 . 118.4(4)    yes
C16 . C15 . C43 . 117.5(4)    yes
N5 . C16 . C15 . 126.0(4)    yes
N5 . C16 . C17 . 109.8(4)    yes
C15 . C16 . C17 . 124.1(5)    yes
C16 . C17 . C18 . 106.7(4)    yes
C16 . C17 . H171 . 125.9(5)    no
C18 . C17 . H171 . 127.4(5)    no
C17 . C18 . C19 . 107.4(4)    yes
C17 . C18 . H181 . 127.0(5)    no
C19 . C18 . H181 . 125.6(5)    no
N5 . C19 . C18 . 109.3(4)    yes
N5 . C19 . C20 . 125.8(5)    yes
C18 . C19 . C20 . 125.0(5)    yes
C19 . C20 . C21 . 126.3(5)    yes
C19 . C20 . H201 . 116.6(5)    no
C21 . C20 . H201 . 117.1(5)    no
N6 . C21 . C20 . 125.0(5)    yes
N6 . C21 . C22 . 110.5(4)    yes
C20 . C21 . C22 . 124.5(5)    yes
C21 . C22 . C23 . 106.3(4)    yes
C21 . C22 . H221 . 126.5(5)    no
C23 . C22 . H221 . 127.2(5)    no
C22 . C23 . C24 . 106.8(5)    yes
C22 . C23 . H231 . 126.2(5)    no
C24 . C23 . H231 . 127.0(5)    no
N6 . C24 . C23 . 109.7(4)    yes
N6 . C24 . C25 . 125.9(4)    yes
C23 . C24 . C25 . 124.4(5)    yes
C24 . C25 . C26 . 124.6(4)    yes
C24 . C25 . C51 . 118.9(4)    yes
C26 . C25 . C51 . 116.4(4)    yes
N3 . C26 . C25 . 126.4(4)    yes
N3 . C26 . C27 . 109.7(4)    yes
C25 . C26 . C27 . 123.9(4)    yes
C26 . C27 . C28 . 107.4(4)    yes
C26 . C27 . H271 . 125.8(5)    no
C28 . C27 . H271 . 126.8(5)    no
C9 . C28 . C27 . 106.6(4)    yes
C9 . C28 . H281 . 126.5(5)    no
C27 . C28 . H281 . 126.9(5)    no
N8 . C29 . C30 . 125.7(4)    yes
N8 . C29 . C37 . 114.3(5)    yes
C30 . C29 . C37 . 120.1(4)    yes
C29 . C30 . C34 . 120.0(5)    yes
C29 . C30 . H301 . 119.1(5)    no
C34 . C30 . H301 . 120.9(5)    no
C30 . C34 . C35 . 120.5(5)    yes
C30 . C34 . H341 . 121.1(5)    no
C35 . C34 . H341 . 118.3(5)    no
C34 . C35 . C36 . 118.8(5)    yes
C34 . C35 . C38 . 120.9(5)    yes
C36 . C35 . C38 . 120.3(5)    yes
C35 . C36 . C37 . 121.1(5)    yes
C35 . C36 . H361 . 119.9(5)    no
C37 . C36 . H361 . 119.0(6)    no
C29 . C37 . C36 . 119.4(5)    yes
C29 . C37 . H371 . 120.5(5)    no
C36 . C37 . H371 . 120.0(5)    no
C35 . C38 . C39 . 176.9(7)    yes
Si2 . C39 . C38 . 177.2(5)    yes
Si2 . C40 . H401 . 110.6(5)    no
Si2 . C40 . H402 . 109.6(5)    no
H401 . C40 . H402 . 109.1(6)    no
Si2 . C40 . H403 . 109.9(5)    no
H401 . C40 . H403 . 109.5(7)    no
H402 . C40 . H403 . 108.1(6)    no
Si2 . C41 . H411 . 111.7(5)    no
Si2 . C41 . H412 . 110.8(6)    no
H411 . C41 . H412 . 110.4(8)    no
Si2 . C41 . H413 . 109.1(6)    no
H411 . C41 . H413 . 107.9(7)    no
H412 . C41 . H413 . 106.7(6)    no
Si2 . C42 . H421 . 109.7(5)    no
Si2 . C42 . H422 . 110.9(5)    no
H421 . C42 . H422 . 109.4(7)    no
Si2 . C42 . H423 . 109.8(5)    no
H421 . C42 . H423 . 107.6(6)    no
H422 . C42 . H423 . 109.5(6)    no
C15 . C43 . C44 . 120.3(4)    yes
C15 . C43 . C48 . 120.3(4)    yes
C44 . C43 . C48 . 119.4(4)    yes
C43 . C44 . C45 . 121.8(4)    yes
C43 . C44 . H441 . 118.6(5)    no
C45 . C44 . H441 . 119.6(5)    no
C44 . C45 . C46 . 117.4(4)    yes
C44 . C45 . C50 . 121.1(4)    yes
C46 . C45 . C50 . 121.4(4)    yes
C48 . C47 . C46 . 117.8(4)    yes
C48 . C47 . C49 . 120.1(4)    yes
C46 . C47 . C49 . 122.1(4)    yes
C43 . C48 . C47 . 120.9(5)    yes
C43 . C48 . H481 . 119.8(5)    no
C47 . C48 . H481 . 119.3(5)    no
C45 . C46 . C47 . 122.7(5)    yes
C45 . C46 . H491 . 118.7(5)    no
C47 . C46 . H491 . 118.6(4)    no
C47 . C49 . C491 . 108.4(4)    yes
C47 . C49 . C492 . 111.8(4)    yes
C491 . C49 . C492 . 109.8(5)    yes
C47 . C49 . C493 . 109.5(4)    yes
C491 . C49 . C493 . 109.8(5)    yes
C492 . C49 . C493 . 107.6(5)    yes
C45 . C50 . C501 . 108.8(4)    yes
C45 . C50 . C502 . 112.1(4)    yes
C501 . C50 . C502 . 108.2(5)    yes
C45 . C50 . C503 . 111.2(4)    yes
C501 . C50 . C503 . 109.3(5)    yes
C502 . C50 . C503 . 107.0(5)    yes
C25 . C51 . C52 . 119.5(4)    yes
C25 . C51 . C56 . 121.4(4)    yes
C52 . C51 . C56 . 119.1(4)    yes
C51 . C52 . C53 . 121.8(4)    yes
C51 . C52 . H521 . 118.9(5)    no
C53 . C52 . H521 . 119.2(5)    no
C52 . C53 . C54 . 117.4(4)    yes
C52 . C53 . C57 . 120.1(4)    yes
C54 . C53 . C57 . 122.5(5)    yes
C53 . C54 . C55 . 123.1(5)    yes
C53 . C54 . H541 . 118.2(5)    no
C55 . C54 . H541 . 118.7(5)    no
C54 . C55 . C56 . 117.6(5)    yes
C54 . C55 . C58 . 122.2(5)    yes
C56 . C55 . C58 . 120.1(4)    yes
C51 . C56 . C55 . 120.9(4)    yes
C51 . C56 . H561 . 119.0(5)    no
C55 . C56 . H561 . 120.0(5)    no
C53 . C57 . C571 . 110.2(4)    yes
C53 . C57 . C572 . 109.3(4)    yes
C571 . C57 . C572 . 108.7(5)    yes
C53 . C57 . C573 . 112.0(5)    yes
C571 . C57 . C573 . 108.1(5)    yes
C572 . C57 . C573 . 108.6(4)    yes
C55 . C58 . C581 . 109.0(5)    yes
C55 . C58 . C582 . 110.6(5)    yes
C581 . C58 . C582 . 108.7(6)    yes
C55 . C58 . C583 . 112.4(5)    yes
C581 . C58 . C583 . 107.9(6)    yes
C582 . C58 . C583 . 108.1(6)    yes
C49 . C491 . H4911 . 127.2(7)    no
C49 . C491 . H4912 . 66.6(4)    no
H4911 . C491 . H4912 . 109.1(6)    no
C49 . C491 . H4913 . 122.8(7)    no
H4911 . C491 . H4913 . 108.6(6)    no
H4912 . C491 . H4913 . 109.4(9)    no
C49 . C492 . H4921 . 167.2(6)    no
C49 . C492 . H4922 . 82.2(4)    no
H4921 . C492 . H4922 . 110.5(6)    no
C49 . C492 . H4923 . 68.2(4)    no
H4921 . C492 . H4923 . 107.5(6)    no
H4922 . C492 . H4923 . 109.2(6)    no
C49 . C493 . H4931 . 106.5(5)    no
C49 . C493 . H4932 . 80.5(5)    no
H4931 . C493 . H4932 . 108.5(6)    no
C49 . C493 . H4933 . 136.6(5)    no
H4931 . C493 . H4933 . 109.5(6)    no
H4932 . C493 . H4933 . 109.5(6)    no
C50 . C501 . H5011 . 110.1(5)    no
C50 . C501 . H5012 . 109.9(5)    no
H5011 . C501 . H5012 . 110.3(7)    no
C50 . C501 . H5013 . 109.1(6)    no
H5011 . C501 . H5013 . 108.9(6)    no
H5012 . C501 . H5013 . 108.6(6)    no
C50 . C502 . H5021 . 109.7(5)    no
C50 . C502 . H5022 . 110.0(5)    no
H5021 . C502 . H5022 . 109.4(6)    no
C50 . C502 . H5023 . 109.6(5)    no
H5021 . C502 . H5023 . 108.8(6)    no
H5022 . C502 . H5023 . 109.3(5)    no
C50 . C503 . H5031 . 109.3(6)    no
C50 . C503 . H5032 . 109.0(6)    no
H5031 . C503 . H5032 . 109.6(7)    no
C50 . C503 . H5033 . 109.1(6)    no
H5031 . C503 . H5033 . 110.3(7)    no
H5032 . C503 . H5033 . 109.5(6)    no
C57 . C571 . H5711 . 109.1(6)    no
C57 . C571 . H5712 . 109.0(6)    no
H5711 . C571 . H5712 . 108.4(6)    no
C57 . C571 . H5713 . 110.1(5)    no
H5711 . C571 . H5713 . 110.1(7)    no
H5712 . C571 . H5713 . 110.1(6)    no
C57 . C572 . H5721 . 109.2(5)    no
C57 . C572 . H5722 . 109.5(5)    no
H5721 . C572 . H5722 . 108.8(5)    no
C57 . C572 . H5723 . 109.9(5)    no
H5721 . C572 . H5723 . 109.4(6)    no
H5722 . C572 . H5723 . 110.1(5)    no
C57 . C573 . H5731 . 109.5(5)    no
C57 . C573 . H5732 . 110.0(5)    no
H5731 . C573 . H5732 . 109.1(6)    no
C57 . C573 . H5733 . 109.7(5)    no
H5731 . C573 . H5733 . 108.8(6)    no
H5732 . C573 . H5733 . 109.7(6)    no
C58 . C581 . H5811 . 109.5(6)    no
C58 . C581 . H5812 . 110.2(7)    no
H5811 . C581 . H5812 . 110.6(8)    no
C58 . C581 . H5813 . 108.6(7)    no
H5811 . C581 . H5813 . 108.7(8)    no
H5812 . C581 . H5813 . 109.1(7)    no
C58 . C582 . H5821 . 110.5(6)    no
C58 . C582 . H5822 . 109.7(6)    no
H5821 . C582 . H5822 . 109.1(7)    no
C58 . C582 . H5823 . 110.1(6)    no
H5821 . C582 . H5823 . 109.2(7)    no
H5822 . C582 . H5823 . 108.2(7)    no
C58 . C583 . H5831 . 108.0(6)    no
C58 . C583 . H5832 . 108.8(7)    no
H5831 . C583 . H5832 . 109.7(8)    no
C58 . C583 . H5833 . 109.2(7)    no
H5831 . C583 . H5833 . 110.0(8)    no
H5832 . C583 . H5833 . 111.1(7)    no
N901 . C902 . C903 . 122.7(6)    yes
N901 . C902 . H9021 . 119.7(5)    no
C903 . C902 . H9021 . 117.7(6)    no
C902 . C903 . C904 . 119.3(7)    yes
C902 . C903 . H9031 . 119.9(7)    no
C904 . C903 . H9031 . 120.7(6)    no
C903 . C904 . C905 . 118.4(6)    yes
C903 . C904 . H9041 . 122.3(8)    no
C905 . C904 . H9041 . 119.3(8)    no
C904 . C905 . C906 . 119.9(7)    yes
C904 . C905 . H9051 . 121.2(7)    no
C906 . C905 . H9051 . 118.9(8)    no
N901 . C906 . C905 . 121.6(6)    yes
C801 . C802 . C803 . 113.8(7)    yes
C802 . C803 . C804 . 111.7(7)    yes
C803 . C804 . C805 . 106.2(7)    yes

#===END

# structure 7a
data_oxdp12
_database_code_CSD                  173281

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C65 H70.5 N6.5 Zn'
_chemical_formula_weight          1008.15

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

_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    P21212

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

_cell_length_a                    15.0697(8)
_cell_length_b                    19.5369(10)
_cell_length_c                    20.9405(11)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      6165.2(6)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     19784
_cell_measurement_theta_min       2.29
_cell_measurement_theta_max       28.88

_exptl_crystal_description        plate
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.25
_exptl_crystal_size_min           0.14
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.086
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2144
_exptl_absorpt_coefficient_mu     0.440
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.879
_exptl_absorpt_correction_T_max   0.941
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.68830
_diffrn_radiation_type            synchrotron
_diffrn_radiation_source          'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator   'silicon 111'
_diffrn_measurement_device_type   'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method        '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          0
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         10
_diffrn_reflns_number             39754
_diffrn_reflns_av_R_equivalents   0.0523
_diffrn_reflns_av_sigmaI/netI     0.0717
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        24
_diffrn_reflns_limit_l_min        -28
_diffrn_reflns_limit_l_max        25
_diffrn_reflns_theta_min          1.90
_diffrn_reflns_theta_max          29.20
_reflns_number_total              16470
_reflns_number_gt                 13489
_reflns_threshold_expression      I>2\s(I)

_computing_data_collection        'Bruker SMART'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'Bruker SHELXTL'
_computing_structure_refinement   'Bruker SHELXTL'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL and local programs'

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

_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.140(13)
_refine_ls_number_reflns          16470
_refine_ls_number_parameters      763
_refine_ls_number_restraints      226
_refine_ls_R_factor_all           0.0869
_refine_ls_R_factor_gt            0.0741
_refine_ls_wR_factor_ref          0.2115
_refine_ls_wR_factor_gt           0.2025
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.049
_refine_ls_shift/su_max           0.146
_refine_ls_shift/su_mean          0.011

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
Zn Zn 0.45616(2) 0.708706(18) 0.444943(17) 0.03052(10) Uani 1 1 d . . .
N1 N 0.50891(19) 0.63339(15) 0.50285(13) 0.0316(5) Uani 1 1 d . B .
N2 N 0.3962(2) 0.74984(16) 0.52586(14) 0.0376(6) Uani 1 1 d . B .
N3 N 0.3663(2) 0.76152(17) 0.38899(14) 0.0393(7) Uani 1 1 d . B .
N4 N 0.48149(18) 0.64580(14) 0.36658(13) 0.0323(6) Uani 1 1 d . B .
C1 C 0.5832(2) 0.56492(17) 0.41996(16) 0.0325(6) Uani 1 1 d . A .
C2 C 0.56320(19) 0.58095(16) 0.48438(16) 0.0303(6) Uani 1 1 d . . .
C3 C 0.5960(2) 0.54392(18) 0.53897(17) 0.0366(7) Uani 1 1 d . B .
H3A H 0.6356 0.5061 0.5386 0.044 Uiso 1 1 calc R . .
C4 C 0.5592(2) 0.57366(18) 0.59073(16) 0.0355(7) Uani 1 1 d . . .
H4A H 0.5672 0.5597 0.6338 0.043 Uiso 1 1 calc R B .
C5 C 0.5052(2) 0.63097(17) 0.56903(15) 0.0302(6) Uani 1 1 d . B .
C6 C 0.4593(2) 0.67548(16) 0.60874(14) 0.0298(5) Uani 1 1 d . . .
C7 C 0.4097(2) 0.73188(18) 0.58813(16) 0.0331(7) Uani 1 1 d . B .
C8 C 0.3613(2) 0.7786(2) 0.62896(17) 0.0398(7) Uani 1 1 d . . .
H8A H 0.3601 0.7775 0.6743 0.048 Uiso 1 1 calc R B .
C9 C 0.3182(3) 0.8240(2) 0.59123(18) 0.0505(10) Uani 1 1 d . B .
H9A H 0.2822 0.8613 0.6046 0.061 Uiso 1 1 calc R . .
C10 C 0.3385(3) 0.8039(2) 0.52640(18) 0.0475(10) Uani 1 1 d . . .
C11 C 0.3000(3) 0.8333(2) 0.47280(19) 0.0536(11) Uani 1 1 d . B .
H11A H 0.2635 0.8721 0.4801 0.064 Uiso 1 1 calc R . .
C12 C 0.3090(3) 0.8120(2) 0.40870(18) 0.0459(9) Uani 1 1 d . . .
C13 C 0.2643(3) 0.8418(3) 0.3561(2) 0.0581(13) Uani 1 1 d . B .
H13A H 0.2230 0.8785 0.3577 0.070 Uiso 1 1 calc R . .
C14 C 0.2919(3) 0.8080(2) 0.30269(18) 0.0466(9) Uani 1 1 d . . .
H14A H 0.2726 0.8160 0.2601 0.056 Uiso 1 1 calc R B .
C15 C 0.3563(3) 0.75773(18) 0.32337(16) 0.0372(7) Uani 1 1 d . B .
C16 C 0.4024(2) 0.7115(2) 0.28317(15) 0.0358(6) Uani 1 1 d . . .
C17 C 0.4602(3) 0.66046(17) 0.30394(15) 0.0344(6) Uani 1 1 d . B .
C18 C 0.5093(3) 0.6155(2) 0.26211(18) 0.0417(8) Uani 1 1 d . . .
H18A H 0.5061 0.6142 0.2168 0.050 Uiso 1 1 calc R B .
C19 C 0.5612(3) 0.5751(2) 0.29992(18) 0.0411(8) Uani 1 1 d . B .
H19A H 0.6014 0.5407 0.2860 0.049 Uiso 1 1 calc R . .
C20 C 0.5433(2) 0.59467(16) 0.36569(15) 0.0331(6) Uani 1 1 d . . .
C21 C 0.6513(2) 0.51257(18) 0.40797(19) 0.0377(7) Uani 1 1 d . . .
H21A H 0.6423 0.4825 0.3729 0.045 Uiso 0.578(6) 1 calc PR A 1
H21B H 0.6431 0.4690 0.4272 0.045 Uiso 0.422(6) 1 calc PR A 2
N5 N 0.7198(3) 0.5047(2) 0.4404(3) 0.0381(12) Uani 0.578(6) 1 d P A 1
C22 C 0.7822(2) 0.4528(2) 0.4225(3) 0.0421(16) Uani 0.578(6) 1 d PG A 1
C23 C 0.7600(3) 0.3935(3) 0.3896(4) 0.051(2) Uani 0.578(6) 1 d PG A 1
H23A H 0.7008 0.3865 0.3754 0.061 Uiso 0.578(6) 1 calc PR A 1
C24 C 0.8245(4) 0.3444(3) 0.3773(5) 0.095(6) Uani 0.578(6) 1 d PG A 1
H24A H 0.8094 0.3038 0.3547 0.114 Uiso 0.578(6) 1 calc PR A 1
C25 C 0.9111(3) 0.3545(3) 0.3979(5) 0.068(3) Uani 0.578(6) 1 d PG A 1
H25A H 0.9552 0.3210 0.3895 0.081 Uiso 0.578(6) 1 calc PR A 1
C26 C 0.9333(2) 0.4139(3) 0.4309(4) 0.063(2) Uani 0.578(6) 1 d PG A 1
H26A H 0.9925 0.4208 0.4451 0.076 Uiso 0.578(6) 1 calc PR A 1
C27 C 0.8688(3) 0.4630(2) 0.4432(3) 0.0512(17) Uani 0.578(6) 1 d PG A 1
H27A H 0.8840 0.5036 0.4658 0.061 Uiso 0.578(6) 1 calc PR A 1
N5X N 0.7192(5) 0.5208(4) 0.3744(4) 0.0409(19) Uani 0.422(6) 1 d P A 2
C22X C 0.7832(3) 0.4704(3) 0.3679(4) 0.0384(19) Uani 0.422(6) 1 d PG A 2
C23X C 0.7613(3) 0.4023(3) 0.3570(5) 0.039(2) Uani 0.422(6) 1 d PG A 2
H23B H 0.7008 0.3892 0.3533 0.047 Uiso 0.422(6) 1 calc PR A 2
C24X C 0.8278(5) 0.3534(3) 0.3516(6) 0.062(4) Uani 0.422(6) 1 d PG A 2
H24B H 0.8129 0.3069 0.3441 0.075 Uiso 0.422(6) 1 calc PR A 2
C25X C 0.9163(4) 0.3726(3) 0.3571(5) 0.050(2) Uani 0.422(6) 1 d PG A 2
H25B H 0.9618 0.3392 0.3534 0.060 Uiso 0.422(6) 1 calc PR A 2
C26X C 0.9383(3) 0.4407(4) 0.3680(5) 0.065(4) Uani 0.422(6) 1 d PG A 2
H26B H 0.9987 0.4539 0.3717 0.078 Uiso 0.422(6) 1 calc PR A 2
C27X C 0.8717(4) 0.4897(3) 0.3734(5) 0.058(3) Uani 0.422(6) 1 d PG A 2
H27B H 0.8867 0.5362 0.3809 0.070 Uiso 0.422(6) 1 calc PR A 2
C28 C 0.4589(2) 0.66085(16) 0.67918(14) 0.0330(6) Uani 1 1 d . B .
C29 C 0.4036(2) 0.6095(2) 0.70263(16) 0.0381(7) Uani 1 1 d . . .
H29A H 0.3701 0.5825 0.6736 0.046 Uiso 1 1 calc R B .
C30 C 0.3966(3) 0.5970(2) 0.76824(17) 0.0432(8) Uani 1 1 d . B .
C31 C 0.4464(3) 0.6380(2) 0.80893(16) 0.0464(9) Uani 1 1 d . . .
H31A H 0.4418 0.6304 0.8536 0.056 Uiso 1 1 calc R B .
C32 C 0.5023(3) 0.6894(2) 0.78772(19) 0.0463(9) Uani 1 1 d . B .
C33 C 0.5077(2) 0.7009(2) 0.72114(17) 0.0395(7) Uani 1 1 d . . .
H33A H 0.5448 0.7361 0.7051 0.047 Uiso 1 1 calc R B .
C34 C 0.3339(4) 0.5425(2) 0.7952(2) 0.0573(12) Uani 1 1 d . . .
C35 C 0.3276(10) 0.4833(5) 0.7533(4) 0.184(7) Uani 1 1 d . B .
H35A H 0.2865 0.4499 0.7718 0.276 Uiso 1 1 calc R . .
H35B H 0.3864 0.4624 0.7486 0.276 Uiso 1 1 calc R . .
H35C H 0.3058 0.4978 0.7113 0.276 Uiso 1 1 calc R . .
C36 C 0.3660(8) 0.5103(6) 0.8536(5) 0.162(6) Uani 1 1 d . B .
H36A H 0.3229 0.4760 0.8680 0.243 Uiso 1 1 calc R . .
H36B H 0.3735 0.5452 0.8868 0.243 Uiso 1 1 calc R . .
H36C H 0.4231 0.4881 0.8453 0.243 Uiso 1 1 calc R . .
C37 C 0.2493(7) 0.5742(5) 0.8143(10) 0.218(10) Uani 1 1 d . B .
H37A H 0.2093 0.5388 0.8308 0.327 Uiso 1 1 calc R . .
H37B H 0.2221 0.5964 0.7772 0.327 Uiso 1 1 calc R . .
H37C H 0.2603 0.6084 0.8476 0.327 Uiso 1 1 calc R . .
C38 C 0.5551(4) 0.7330(2) 0.8349(2) 0.0565(11) Uani 1 1 d . . .
C39 C 0.6269(7) 0.6896(4) 0.8663(4) 0.111(3) Uani 1 1 d . B .
H39A H 0.5994 0.6511 0.8888 0.167 Uiso 1 1 calc R . .
H39B H 0.6602 0.7178 0.8968 0.167 Uiso 1 1 calc R . .
H39C H 0.6675 0.6722 0.8335 0.167 Uiso 1 1 calc R . .
C40 C 0.4965(6) 0.7669(5) 0.8822(4) 0.100(3) Uani 1 1 d . B .
H40A H 0.4617 0.7323 0.9049 0.150 Uiso 1 1 calc R . .
H40B H 0.4564 0.7986 0.8602 0.150 Uiso 1 1 calc R . .
H40C H 0.5328 0.7924 0.9129 0.150 Uiso 1 1 calc R . .
C41 C 0.6091(5) 0.7919(4) 0.8005(3) 0.0822(17) Uani 1 1 d . B .
H41A H 0.5677 0.8235 0.7796 0.123 Uiso 1 1 calc R . .
H41B H 0.6487 0.7719 0.7684 0.123 Uiso 1 1 calc R . .
H41C H 0.6443 0.8170 0.8322 0.123 Uiso 1 1 calc R . .
C42 C 0.3892(3) 0.7203(2) 0.21265(16) 0.0402(8) Uani 1 1 d . B .
C43 C 0.4120(3) 0.7814(2) 0.18289(19) 0.0470(9) Uani 1 1 d . . .
H43A H 0.4345 0.8183 0.2075 0.056 Uiso 1 1 calc R B .
C44 C 0.4019(3) 0.7889(3) 0.11668(19) 0.0568(11) Uani 1 1 d . B .
C45 C 0.3707(4) 0.7343(3) 0.0831(2) 0.0659(14) Uani 1 1 d . . .
H45A H 0.3646 0.7393 0.0382 0.079 Uiso 1 1 calc R B .
C46 C 0.3469(3) 0.6709(3) 0.11024(19) 0.0548(11) Uani 1 1 d . B .
C47 C 0.3567(3) 0.6654(2) 0.17600(18) 0.0458(8) Uani 1 1 d . . .
H47A H 0.3411 0.6238 0.1966 0.055 Uiso 1 1 calc R B .
C48 C 0.4253(5) 0.8562(3) 0.0849(3) 0.0772(18) Uani 1 1 d . . .
C49 C 0.3824(12) 0.9155(4) 0.1231(6) 0.202(9) Uani 1 1 d . B .
H49A H 0.4064 0.9161 0.1666 0.303 Uiso 1 1 calc R . .
H49B H 0.3180 0.9088 0.1248 0.303 Uiso 1 1 calc R . .
H49C H 0.3956 0.9591 0.1021 0.303 Uiso 1 1 calc R . .
C50 C 0.5170(6) 0.8656(6) 0.0759(9) 0.200(9) Uani 1 1 d . B .
H50A H 0.5475 0.8621 0.1171 0.300 Uiso 1 1 calc R . .
H50B H 0.5278 0.9109 0.0574 0.300 Uiso 1 1 calc R . .
H50C H 0.5397 0.8303 0.0469 0.300 Uiso 1 1 calc R . .
C51 C 0.3825(17) 0.8584(7) 0.0166(6) 0.245(10) Uani 1 1 d . B .
H51A H 0.4089 0.8226 -0.0101 0.368 Uiso 1 1 calc R . .
H51B H 0.3935 0.9033 -0.0028 0.368 Uiso 1 1 calc R . .
H51C H 0.3184 0.8508 0.0201 0.368 Uiso 1 1 calc R . .
C52 C 0.3155(5) 0.6116(3) 0.0679(2) 0.0743(16) Uani 1 1 d . . .
C53 C 0.2437(7) 0.6315(5) 0.0218(4) 0.124(3) Uani 1 1 d . B .
H53A H 0.2261 0.5914 -0.0033 0.186 Uiso 1 1 calc R . .
H53B H 0.2658 0.6672 -0.0069 0.186 Uiso 1 1 calc R . .
H53C H 0.1923 0.6488 0.0455 0.186 Uiso 1 1 calc R . .
C54 C 0.3957(7) 0.5861(5) 0.0298(4) 0.118(3) Uani 1 1 d . B .
H54A H 0.3776 0.5478 0.0025 0.176 Uiso 1 1 calc R . .
H54B H 0.4421 0.5708 0.0594 0.176 Uiso 1 1 calc R . .
H54C H 0.4187 0.6233 0.0032 0.176 Uiso 1 1 calc R . .
C55 C 0.2778(11) 0.5526(5) 0.1072(4) 0.158(6) Uani 1 1 d . B .
H55A H 0.2582 0.5160 0.0785 0.237 Uiso 1 1 calc R . .
H55B H 0.2272 0.5689 0.1324 0.237 Uiso 1 1 calc R . .
H55C H 0.3237 0.5349 0.1359 0.237 Uiso 1 1 calc R . .
N6 N 0.5732(4) 0.7708(3) 0.4359(3) 0.0379(18) Uani 0.540(8) 1 d PGU B 1
C56 C 0.6167(5) 0.7939(4) 0.4904(2) 0.060(2) Uani 0.540(8) 1 d PGU B 1
H56A H 0.5960 0.7807 0.5314 0.072 Uiso 0.540(8) 1 calc PR B 1
C57 C 0.6902(5) 0.8364(4) 0.4848(3) 0.076(3) Uani 0.540(8) 1 d PGU B 1
H57A H 0.7199 0.8522 0.5220 0.092 Uiso 0.540(8) 1 calc PR B 1
C58 C 0.7204(4) 0.8558(3) 0.4247(3) 0.063(2) Uani 0.540(8) 1 d PGU B 1
H58A H 0.7707 0.8848 0.4209 0.076 Uiso 0.540(8) 1 calc PR B 1
C59 C 0.6770(4) 0.8327(3) 0.3702(3) 0.063(2) Uani 0.540(8) 1 d PGU B 1
H59A H 0.6976 0.8460 0.3292 0.076 Uiso 0.540(8) 1 calc PR B 1
C60 C 0.6034(4) 0.7902(3) 0.3759(2) 0.061(2) Uani 0.540(8) 1 d PGU B 1
H60A H 0.5737 0.7744 0.3386 0.073 Uiso 0.540(8) 1 calc PR B 1
N6X N 0.5555(4) 0.7808(3) 0.4315(3) 0.040(2) Uani 0.460(8) 1 d PGU B 2
C56X C 0.6355(4) 0.7730(3) 0.4637(3) 0.048(2) Uani 0.460(8) 1 d PGU B 2
H56B H 0.6448 0.7342 0.4903 0.057 Uiso 0.460(8) 1 calc PR B 2
C57X C 0.7020(3) 0.8218(4) 0.4570(4) 0.049(2) Uani 0.460(8) 1 d PGU B 2
H57B H 0.7566 0.8164 0.4790 0.059 Uiso 0.460(8) 1 calc PR B 2
C58X C 0.6884(4) 0.8784(3) 0.4180(4) 0.060(3) Uani 0.460(8) 1 d PGU B 2
H58B H 0.7338 0.9118 0.4134 0.071 Uiso 0.460(8) 1 calc PR B 2
C59X C 0.6083(5) 0.8863(3) 0.3859(4) 0.062(3) Uani 0.460(8) 1 d PGU B 2
H59B H 0.5991 0.9250 0.3592 0.074 Uiso 0.460(8) 1 calc PR B 2
C60X C 0.5419(4) 0.8375(4) 0.3926(3) 0.058(2) Uani 0.460(8) 1 d PGU B 2
H60B H 0.4872 0.8428 0.3706 0.070 Uiso 0.460(8) 1 calc PR B 2
C61 C 0.6713(12) 0.7524(11) 0.2577(11) 0.136(7) Uani 0.50 1 d PDU . .
C62 C 0.7325(14) 0.7275(10) 0.2086(9) 0.130(6) Uani 0.50 1 d PDU . .
C63 C 0.6710(13) 0.7276(12) 0.1557(9) 0.152(7) Uani 0.50 1 d PDU . .
C64 C 0.706(2) 0.6754(15) 0.1150(12) 0.178(9) Uani 0.50 1 d PDU . .
C65 C 0.6414(14) 0.6756(16) 0.0638(14) 0.167(9) Uani 0.50 1 d PDU . .
C66 C 0.5186(14) 0.9721(10) 0.2990(8) 0.181(14) Uani 0.50 1 d PG C -3
C67 C 0.4720(11) 0.9317(8) 0.3421(10) 0.148(11) Uani 0.50 1 d PG C -3
C68 C 0.4896(9) 0.9366(7) 0.4071(10) 0.27(3) Uani 0.50 1 d PG C -3
C69 C 0.5538(10) 0.9820(8) 0.4290(8) 0.201(17) Uani 0.50 1 d PG C -3
C70 C 0.6004(9) 1.0225(7) 0.3859(11) 0.135(9) Uani 0.50 1 d PG C -3
C71 C 0.5828(12) 1.0175(9) 0.3209(10) 0.27(3) Uani 0.50 1 d PG C -3

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn 0.02896(16) 0.03181(17) 0.03079(16) 0.00010(14) 0.00450(14) 0.00404(14)
N1 0.0268(12) 0.0335(13) 0.0345(13) -0.0026(10) -0.0023(10) -0.0006(11)
N2 0.0389(15) 0.0383(15) 0.0357(14) 0.0011(11) 0.0067(12) 0.0102(12)
N3 0.0439(16) 0.0432(16) 0.0308(13) 0.0004(11) 0.0066(12) 0.0153(14)
N4 0.0289(12) 0.0338(14) 0.0343(13) 0.0011(10) 0.0012(10) 0.0049(10)
C1 0.0276(14) 0.0321(15) 0.0379(15) -0.0043(12) 0.0036(12) 0.0011(12)
C2 0.0237(14) 0.0312(15) 0.0360(15) -0.0030(11) -0.0021(11) -0.0003(11)
C3 0.0290(14) 0.0364(16) 0.0443(18) 0.0021(13) -0.0057(13) 0.0015(12)
C4 0.0323(17) 0.0394(17) 0.0348(15) 0.0034(12) -0.0064(12) -0.0016(13)
C5 0.0245(13) 0.0323(14) 0.0339(15) 0.0008(11) -0.0024(11) -0.0032(11)
C6 0.0252(12) 0.0356(15) 0.0285(12) 0.0000(10) -0.0004(12) -0.0074(13)
C7 0.0299(15) 0.0362(16) 0.0331(15) -0.0030(12) -0.0016(12) 0.0010(13)
C8 0.0366(16) 0.048(2) 0.0352(16) -0.0003(13) 0.0057(13) 0.0049(15)
C9 0.064(3) 0.051(2) 0.0364(19) -0.0032(16) 0.0115(17) 0.026(2)
C10 0.061(2) 0.050(2) 0.0314(16) 0.0049(14) 0.0084(16) 0.0246(19)
C11 0.067(3) 0.058(2) 0.0364(18) 0.0064(17) 0.0083(18) 0.037(2)
C12 0.054(2) 0.049(2) 0.0356(18) 0.0057(14) 0.0078(16) 0.0203(18)
C13 0.068(3) 0.062(3) 0.044(2) 0.0175(19) 0.016(2) 0.034(2)
C14 0.058(2) 0.048(2) 0.0337(16) 0.0062(14) 0.0036(16) 0.0191(18)
C15 0.0415(18) 0.0394(17) 0.0308(15) 0.0037(12) 0.0037(13) 0.0085(14)
C16 0.0345(15) 0.0404(16) 0.0325(14) 0.0030(14) 0.0037(12) 0.0020(15)
C17 0.0309(14) 0.0394(16) 0.0328(14) -0.0019(11) 0.0027(14) 0.0018(15)
C18 0.0420(18) 0.049(2) 0.0342(16) -0.0043(14) 0.0085(14) 0.0075(16)
C19 0.0375(19) 0.0455(19) 0.0403(17) -0.0069(14) 0.0038(14) 0.0106(15)
C20 0.0284(13) 0.0343(15) 0.0367(15) -0.0049(11) 0.0033(14) 0.0025(14)
C21 0.0297(16) 0.0312(16) 0.052(2) -0.0075(14) 0.0002(14) 0.0033(12)
N5 0.027(2) 0.030(2) 0.058(3) -0.010(2) -0.001(2) 0.0025(17)
C22 0.023(2) 0.041(3) 0.063(4) -0.007(3) 0.003(3) -0.001(2)
C23 0.035(3) 0.047(4) 0.070(6) -0.023(4) -0.004(4) 0.008(3)
C24 0.067(8) 0.066(7) 0.151(15) -0.046(8) -0.040(8) 0.033(6)
C25 0.048(5) 0.059(5) 0.095(8) -0.017(5) 0.015(5) 0.017(4)
C26 0.030(3) 0.061(5) 0.099(7) -0.013(4) 0.009(4) 0.002(3)
C27 0.025(3) 0.048(3) 0.081(5) -0.005(4) -0.002(3) -0.001(2)
N5X 0.028(3) 0.034(4) 0.060(5) 0.000(3) -0.009(3) 0.002(3)
C22X 0.028(4) 0.038(4) 0.049(5) -0.009(3) 0.004(3) 0.002(3)
C23X 0.030(4) 0.038(5) 0.049(5) -0.012(4) -0.006(4) -0.003(3)
C24X 0.045(7) 0.035(6) 0.106(11) -0.022(6) -0.009(6) 0.012(5)
C25X 0.043(5) 0.044(5) 0.064(6) -0.014(5) 0.004(5) 0.021(4)
C26X 0.028(5) 0.058(6) 0.108(10) -0.016(6) -0.003(5) 0.007(4)
C27X 0.024(4) 0.044(5) 0.107(9) -0.022(5) -0.006(5) 0.005(4)
C28 0.0342(14) 0.0358(15) 0.0288(13) 0.0006(11) -0.0007(13) 0.0004(14)
C29 0.0396(17) 0.0435(18) 0.0313(15) -0.0039(13) 0.0005(13) -0.0038(14)
C30 0.053(2) 0.0449(19) 0.0317(16) -0.0026(14) 0.0062(15) 0.0018(17)
C31 0.064(3) 0.050(2) 0.0252(14) -0.0028(13) 0.0006(16) 0.012(2)
C32 0.050(2) 0.050(2) 0.0390(18) -0.0148(15) -0.0090(16) 0.0119(17)
C33 0.0386(16) 0.0432(19) 0.0368(16) -0.0014(14) -0.0037(13) 0.0034(15)
C34 0.079(3) 0.046(2) 0.046(2) 0.0007(17) 0.028(2) -0.003(2)
C35 0.351(18) 0.122(7) 0.080(5) -0.046(5) 0.110(8) -0.154(10)
C36 0.168(10) 0.177(10) 0.141(8) 0.109(8) -0.057(8) -0.092(9)
C37 0.106(7) 0.076(5) 0.47(3) 0.054(10) 0.150(12) 0.026(5)
C38 0.069(3) 0.055(2) 0.046(2) -0.0183(17) -0.016(2) 0.003(2)
C39 0.126(6) 0.106(6) 0.100(5) -0.034(4) -0.060(5) 0.017(5)
C40 0.095(5) 0.122(6) 0.085(4) -0.050(4) 0.006(4) -0.017(5)
C41 0.078(4) 0.091(4) 0.078(4) -0.025(3) -0.016(3) -0.020(4)
C42 0.0399(17) 0.050(2) 0.0303(15) 0.0010(13) 0.0047(13) 0.0061(15)
C43 0.053(2) 0.048(2) 0.0393(18) 0.0063(15) 0.0118(16) 0.0061(17)
C44 0.070(3) 0.062(3) 0.0390(18) 0.0102(19) 0.0221(18) 0.024(2)
C45 0.087(4) 0.082(3) 0.0289(18) 0.0070(19) 0.015(2) 0.030(3)
C46 0.068(3) 0.065(3) 0.0312(17) -0.0066(17) -0.0025(18) 0.018(2)
C47 0.048(2) 0.056(2) 0.0335(17) -0.0015(15) 0.0012(15) 0.0093(18)
C48 0.097(4) 0.083(4) 0.051(3) 0.024(2) 0.034(3) 0.017(3)
C49 0.35(2) 0.060(4) 0.199(11) 0.051(6) 0.190(14) 0.050(8)
C50 0.084(6) 0.140(9) 0.38(2) 0.134(13) 0.069(10) 0.010(6)
C51 0.45(3) 0.166(11) 0.118(8) 0.095(8) -0.086(14) -0.059(16)
C52 0.097(4) 0.085(4) 0.041(2) -0.021(2) -0.010(2) 0.021(3)
C53 0.146(8) 0.126(7) 0.100(6) -0.033(5) -0.053(6) 0.036(7)
C54 0.129(7) 0.133(7) 0.091(5) -0.059(5) 0.002(5) 0.045(6)
C55 0.285(16) 0.120(7) 0.069(4) -0.035(5) 0.007(7) -0.092(9)
N6 0.031(3) 0.032(3) 0.050(4) 0.008(3) 0.014(3) 0.000(3)
C56 0.041(4) 0.072(6) 0.068(5) 0.009(5) 0.006(4) -0.012(4)
C57 0.072(6) 0.077(7) 0.080(6) -0.016(6) 0.002(5) -0.033(5)
C58 0.039(4) 0.046(5) 0.104(6) 0.006(5) 0.022(4) -0.007(3)
C59 0.064(5) 0.053(5) 0.072(5) 0.000(4) 0.038(4) -0.011(4)
C60 0.058(5) 0.058(5) 0.066(4) 0.008(4) 0.013(4) -0.013(4)
N6X 0.031(3) 0.038(4) 0.051(5) -0.011(3) 0.004(3) 0.005(3)
C56X 0.025(4) 0.055(5) 0.064(6) 0.004(4) 0.008(3) -0.005(3)
C57X 0.028(3) 0.057(5) 0.063(6) -0.016(4) 0.002(4) -0.006(3)
C58X 0.043(5) 0.059(6) 0.077(6) 0.001(5) 0.016(4) -0.014(5)
C59X 0.066(6) 0.049(5) 0.070(6) 0.010(4) -0.001(5) -0.012(4)
C60X 0.054(5) 0.072(6) 0.048(4) 0.007(4) -0.003(4) -0.017(5)
C61 0.094(11) 0.135(15) 0.178(14) 0.051(12) 0.000(11) -0.052(11)
C62 0.124(13) 0.113(13) 0.154(14) 0.042(11) -0.040(9) -0.003(11)
C63 0.090(11) 0.179(18) 0.186(15) 0.039(12) -0.046(11) 0.033(12)
C64 0.18(2) 0.19(2) 0.167(19) 0.010(14) -0.030(15) 0.002(18)
C65 0.096(13) 0.21(2) 0.20(2) 0.032(17) -0.019(14) 0.004(16)
C66 0.22(3) 0.15(2) 0.18(2) -0.030(18) 0.11(3) 0.02(2)
C67 0.17(3) 0.127(17) 0.15(2) 0.001(15) 0.055(19) -0.028(17)
C68 0.075(11) 0.089(14) 0.64(10) 0.04(3) 0.12(3) 0.013(10)
C69 0.138(18) 0.083(12) 0.38(5) 0.004(18) 0.15(3) 0.029(12)
C70 0.118(15) 0.069(9) 0.22(3) -0.012(12) 0.067(17) -0.005(9)
C71 0.25(4) 0.20(3) 0.34(5) -0.07(3) 0.26(4) -0.03(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn N1 2.066(3) . ?
Zn N3 2.066(3) . ?
Zn N6X 2.074(5) . ?
Zn N2 2.082(3) . ?
Zn N4 2.085(3) . ?
Zn N6 2.150(4) . ?
N1 C2 1.367(4) . ?
N1 C5 1.388(4) . ?
N2 C7 1.366(4) . ?
N2 C10 1.368(5) . ?
N3 C12 1.375(5) . ?
N3 C15 1.384(4) . ?
N4 C20 1.366(4) . ?
N4 C17 1.380(4) . ?
C1 C20 1.411(5) . ?
C1 C2 1.417(5) . ?
C1 C21 1.470(5) . ?
C2 C3 1.440(5) . ?
C3 C4 1.349(5) . ?
C4 C5 1.458(5) . ?
C5 C6 1.388(5) . ?
C6 C7 1.400(5) . ?
C6 C28 1.503(4) . ?
C7 C8 1.447(5) . ?
C8 C9 1.355(6) . ?
C9 C10 1.446(5) . ?
C10 C11 1.388(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.417(6) . ?
C13 C14 1.364(6) . ?
C14 C15 1.447(5) . ?
C15 C16 1.417(5) . ?
C16 C17 1.394(5) . ?
C16 C42 1.500(5) . ?
C17 C18 1.445(5) . ?
C18 C19 1.364(6) . ?
C19 C20 1.455(5) . ?
C21 N5 1.245(6) . ?
C21 N5X 1.252(9) . ?
N5 C22 1.432(6) . ?
C22 C23 1.390 . ?
C22 C27 1.390 . ?
C23 C24 1.390 . ?
C24 C25 1.390 . ?
C25 C26 1.390 . ?
C26 C27 1.390 . ?
N5X C22X 1.384(8) . ?
C22X C23X 1.390 . ?
C22X C27X 1.390 . ?
C23X C24X 1.390 . ?
C24X C25X 1.390 . ?
C25X C26X 1.390 . ?
C26X C27X 1.390 . ?
C28 C33 1.386(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.400(5) . ?
C30 C31 1.390(6) . ?
C30 C34 1.530(6) . ?
C31 C32 1.383(6) . ?
C32 C33 1.414(5) . ?
C32 C38 1.528(6) . ?
C34 C35 1.455(8) . ?
C34 C36 1.458(9) . ?
C34 C37 1.472(10) . ?
C38 C40 1.484(8) . ?
C38 C39 1.524(9) . ?
C38 C41 1.583(9) . ?
C42 C43 1.390(6) . ?
C42 C47 1.407(6) . ?
C43 C44 1.402(6) . ?
C44 C45 1.360(8) . ?
C44 C48 1.516(8) . ?
C45 C46 1.408(8) . ?
C46 C47 1.389(5) . ?
C46 C52 1.533(7) . ?
C48 C50 1.407(11) . ?
C48 C49 1.549(11) . ?
C48 C51 1.571(14) . ?
C52 C53 1.501(10) . ?
C52 C55 1.527(12) . ?
C52 C54 1.532(10) . ?
N6 C56 1.390 . ?
N6 C60 1.390 . ?
C56 C57 1.390 . ?
C57 C58 1.390 . ?
C58 C59 1.390 . ?
C59 C60 1.390 . ?
N6X C56X 1.390 . ?
N6X C60X 1.390 . ?
C56X C57X 1.390 . ?
C57X C58X 1.390 . ?
C58X C59X 1.390 . ?
C59X C60X 1.390 . ?
C61 C62 1.463(18) . ?
C62 C63 1.444(17) . ?
C63 C64 1.43(2) . ?
C64 C65 1.44(2) . ?
C66 C67 1.390 . ?
C66 C71 1.390 . ?
C67 C68 1.390 . ?
C68 C69 1.390 . ?
C69 C70 1.390 . ?
C70 C71 1.390 . ?

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 Zn N3 160.15(13) . . ?
N1 Zn N6X 106.6(2) . . ?
N3 Zn N6X 93.3(2) . . ?
N1 Zn N2 87.95(11) . . ?
N3 Zn N2 89.10(12) . . ?
N6X Zn N2 99.3(2) . . ?
N1 Zn N4 88.38(11) . . ?
N3 Zn N4 88.17(11) . . ?
N6X Zn N4 99.3(2) . . ?
N2 Zn N4 161.34(13) . . ?
N1 Zn N6 97.9(2) . . ?
N3 Zn N6 101.9(2) . . ?
N6X Zn N6 9.1(3) . . ?
N2 Zn N6 102.1(2) . . ?
N4 Zn N6 96.51(19) . . ?
C2 N1 C5 106.3(3) . . ?
C2 N1 Zn 126.7(2) . . ?
C5 N1 Zn 126.5(2) . . ?
C7 N2 C10 106.6(3) . . ?
C7 N2 Zn 127.8(2) . . ?
C10 N2 Zn 125.5(2) . . ?
C12 N3 C15 105.5(3) . . ?
C12 N3 Zn 126.9(3) . . ?
C15 N3 Zn 127.4(2) . . ?
C20 N4 C17 107.3(3) . . ?
C20 N4 Zn 124.5(2) . . ?
C17 N4 Zn 125.7(2) . . ?
C20 C1 C2 125.8(3) . . ?
C20 C1 C21 116.5(3) . . ?
C2 C1 C21 117.7(3) . . ?
N1 C2 C1 124.2(3) . . ?
N1 C2 C3 110.9(3) . . ?
C1 C2 C3 124.8(3) . . ?
C4 C3 C2 106.3(3) . . ?
C3 C4 C5 108.1(3) . . ?
C6 C5 N1 126.7(3) . . ?
C6 C5 C4 125.0(3) . . ?
N1 C5 C4 108.4(3) . . ?
C5 C6 C7 125.1(3) . . ?
C5 C6 C28 118.1(3) . . ?
C7 C6 C28 116.8(3) . . ?
N2 C7 C6 125.2(3) . . ?
N2 C7 C8 109.1(3) . . ?
C6 C7 C8 125.7(3) . . ?
C9 C8 C7 108.1(3) . . ?
C8 C9 C10 105.5(3) . . ?
N2 C10 C11 125.3(3) . . ?
N2 C10 C9 110.6(3) . . ?
C11 C10 C9 123.9(4) . . ?
C10 C11 C12 127.4(4) . . ?
N3 C12 C11 123.8(3) . . ?
N3 C12 C13 111.1(3) . . ?
C11 C12 C13 125.0(4) . . ?
C14 C13 C12 107.1(4) . . ?
C13 C14 C15 106.7(3) . . ?
N3 C15 C16 124.7(3) . . ?
N3 C15 C14 109.5(3) . . ?
C16 C15 C14 125.7(3) . . ?
C17 C16 C15 125.3(3) . . ?
C17 C16 C42 118.2(3) . . ?
C15 C16 C42 116.5(3) . . ?
N4 C17 C16 126.2(3) . . ?
N4 C17 C18 109.3(3) . . ?
C16 C17 C18 124.5(3) . . ?
C19 C18 C17 107.1(3) . . ?
C18 C19 C20 106.9(3) . . ?
N4 C20 C1 125.5(3) . . ?
N4 C20 C19 109.4(3) . . ?
C1 C20 C19 125.1(3) . . ?
N5 C21 N5X 69.1(5) . . ?
N5 C21 C1 124.9(4) . . ?
N5X C21 C1 125.3(5) . . ?
C21 N5 C22 119.3(5) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 N5 124.2(3) . . ?
C27 C22 N5 115.7(3) . . ?
C22 C23 C24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C26 C27 C22 120.0 . . ?
C21 N5X C22X 122.3(7) . . ?
N5X C22X C23X 122.0(5) . . ?
N5X C22X C27X 118.0(5) . . ?
C23X C22X C27X 120.0 . . ?
C22X C23X C24X 120.0 . . ?
C23X C24X C25X 120.0 . . ?
C26X C25X C24X 120.0 . . ?
C25X C26X C27X 120.0 . . ?
C26X C27X C22X 120.0 . . ?
C33 C28 C29 120.0(3) . . ?
C33 C28 C6 120.8(3) . . ?
C29 C28 C6 119.0(3) . . ?
C28 C29 C30 121.1(3) . . ?
C31 C30 C29 117.4(4) . . ?
C31 C30 C34 120.5(4) . . ?
C29 C30 C34 122.0(4) . . ?
C32 C31 C30 123.4(3) . . ?
C31 C32 C33 117.8(4) . . ?
C31 C32 C38 120.9(4) . . ?
C33 C32 C38 121.2(4) . . ?
C28 C33 C32 120.3(4) . . ?
C35 C34 C36 100.6(8) . . ?
C35 C34 C37 116.2(10) . . ?
C36 C34 C37 103.9(10) . . ?
C35 C34 C30 111.7(4) . . ?
C36 C34 C30 113.9(6) . . ?
C37 C34 C30 110.1(5) . . ?
C40 C38 C39 112.5(6) . . ?
C40 C38 C32 111.8(5) . . ?
C39 C38 C32 109.8(4) . . ?
C40 C38 C41 106.5(5) . . ?
C39 C38 C41 103.6(6) . . ?
C32 C38 C41 112.3(4) . . ?
C43 C42 C47 119.7(3) . . ?
C43 C42 C16 120.5(4) . . ?
C47 C42 C16 119.8(4) . . ?
C42 C43 C44 120.4(4) . . ?
C45 C44 C43 117.8(4) . . ?
C45 C44 C48 122.3(4) . . ?
C43 C44 C48 119.9(5) . . ?
C44 C45 C46 124.7(4) . . ?
C47 C46 C45 116.1(4) . . ?
C47 C46 C52 123.2(5) . . ?
C45 C46 C52 120.7(4) . . ?
C46 C47 C42 121.3(4) . . ?
C50 C48 C44 113.7(6) . . ?
C50 C48 C49 112.5(11) . . ?
C44 C48 C49 109.0(4) . . ?
C50 C48 C51 106.1(13) . . ?
C44 C48 C51 109.1(7) . . ?
C49 C48 C51 106.1(11) . . ?
C53 C52 C55 105.9(9) . . ?
C53 C52 C54 108.5(6) . . ?
C55 C52 C54 109.1(8) . . ?
C53 C52 C46 113.5(6) . . ?
C55 C52 C46 112.0(4) . . ?
C54 C52 C46 107.7(6) . . ?
C56 N6 C60 120.0 . . ?
C56 N6 Zn 119.8(3) . . ?
C60 N6 Zn 120.1(3) . . ?
N6 C56 C57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 N6 120.0 . . ?
C56X N6X C60X 120.0 . . ?
C56X N6X Zn 119.0(3) . . ?
C60X N6X Zn 120.9(3) . . ?
N6X C56X C57X 120.0 . . ?
C58X C57X C56X 120.0 . . ?
C57X C58X C59X 120.0 . . ?
C60X C59X C58X 120.0 . . ?
C59X C60X N6X 120.0 . . ?
C63 C62 C61 97.7(15) . . ?
C64 C63 C62 102.9(18) . . ?
C63 C64 C65 101.3(19) . . ?
C67 C66 C71 120.0 . . ?
C68 C67 C66 120.0 . . ?
C67 C68 C69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C70 C71 C66 120.0 . . ?

_diffrn_measured_fraction_theta_max    0.928
_diffrn_reflns_theta_full              26.00
_diffrn_measured_fraction_theta_full   0.988
_refine_diff_density_max    0.877
_refine_diff_density_min   -0.478
_refine_diff_density_rms    0.138

#===END

# structure 8a
data_str53
_database_code_CSD                  173282
_audit_creation_date        99-26-11
_audit_creation_method CRYSTALS_ver_12-03-99


_chemical_melting_point                    'not measured'

_refine_ls_matrix_type                      full

_atom_sites_solution_primary                direct

# _atom_sites_solution_secondary            difmap

_atom_sites_solution_hydrogens              geom

_refine_ls_hydrogen_treatment               noref

#****************************************************************************
_cell_length_a 15.839(3)
_cell_angle_alpha 90
_cell_length_b 19.805(5)
_cell_angle_beta  111.46(1)
_cell_length_c 18.687(4)
_cell_angle_gamma 90
_cell_volume   5455.6(5)
_symmetry_cell_setting 'Monoclinic '
_symmetry_space_group_name_H-M 'P 1 21/c 1 '

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

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   '    0.0020    0.0020    2.3100   20.8439
1.0200   10.2075    1.5886    0.5687    0.8650   51.6512    0.2156
'International_Tables_Vol_IV_Table_2.2B'
'H   '    0.0000    0.0000    0.4930   10.5109
0.3229   26.1257    0.1402    3.1424    0.0408   57.7997    0.0030
'International_Tables_Vol_IV_Table_2.2B'
'N   '    0.0040    0.0030   12.2126    0.0057
3.1322    9.8933    2.0125   28.9975    1.1663    0.5826  -11.5290
'International_Tables_Vol_IV_Table_2.2B'
'Zn  '    0.2220    1.4310   14.0743    3.2655
7.0318    0.2333    5.1652   10.3163    2.4100   58.7097    1.3041
'International_Tables_Vol_IV_Table_2.2B'
'Cl  '    0.1320    0.1590   11.4604    0.0104
7.1964    1.1662    6.2556   18.5194    1.6455   47.7784   -9.5574
'International_Tables_Vol_IV_Table_2.2B'
_chemical_formula_sum
'C62 H64 Cl3 N5 Zn'
_chemical_formula_moiety
'C H Cl3, C61 H63 N5 Zn'
_chemical_compound_source
;
?
;
_chemical_formula_weight  1050.97
_cell_measurement_reflns_used    24767
_cell_measurement_theta_min        0
_cell_measurement_theta_max       27
_cell_measurement_temperature    150
_cell_formula_units_Z 4
_exptl_crystal_description ' prism '
_exptl_crystal_colour ' purple '
_exptl_crystal_size_min 0.40
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_max 0.50
_exptl_crystal_density_diffrn 1.28
_exptl_crystal_density_meas 'not measured'
_exptl_crystal_F_000 2210.69
_exptl_absorpt_coefficient_mu 0.64
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.77
_exptl_absorpt_correction_T_max 0.77
# Sheldrick geometric definitions 0.77 0.77
_diffrn_standards_interval_time 0
_diffrn_standards_interval_count 0
_diffrn_standards_number 0
_diffrn_standards_decay_% 0.00
_diffrn_ambient_temperature        150
_diffrn_reflns_number 24767
_reflns_number_total 11180
_diffrn_reflns_av_R_equivalents 0.03
# Number of reflections with Friedels Law is 11180
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 11394
_diffrn_measured_fraction_theta_max 0.981
_reflns_number_gt 8334
_diffrn_reflns_theta_min 0.00
_diffrn_reflns_theta_max 26.57
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_l_min -23
_diffrn_reflns_limit_l_max 21
_reflns_limit_h_min -19
_reflns_limit_h_max 18
_reflns_limit_k_min 0
_reflns_limit_k_max 24
_reflns_limit_l_min 0
_reflns_limit_l_max 23
_refine_diff_density_min -1.44
_refine_diff_density_max 1.08
_reflns_threshold_expression  >3.00\s(I)
_refine_ls_number_reflns 8334
_refine_ls_number_parameters 640
_refine_ls_R_factor_gt 0.0579
_refine_ls_wR_factor_ref 0.0692
_refine_ls_goodness_of_fit_ref 1.2535
_refine_ls_shift/su_max 0.003644
_refine_ls_structure_factor_coef F
# WARNING. The IUCr will not accept Unit Weights
_diffrn_radiation_type       'Mo K\a'
_diffrn_radiation_wavelength      0.71069
_diffrn_measurement_method \w

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Zn1 0.35502(3) 0.18816(2) 0.87836(3) 0.0211 1.0000 Uani
Cl1 0.03487(19) 0.07521(12) 0.78465(15) 0.1072 1.0000 Uani
Cl2 0.21145(19) 0.02265(15) 0.85218(17) 0.1157 1.0000 Uani
Cl3 0.0667(3) -0.05495(15) 0.74005(16) 0.1591 1.0000 Uani
N1 0.2236(2) 0.22344(18) 0.8290(2) 0.0233 1.0000 Uani
N25 0.3202(2) 0.14745(18) 0.96643(19) 0.0232 1.0000 Uani
N39 0.4679(2) 0.12604(18) 0.9118(2) 0.0231 1.0000 Uani
N59 0.3706(2) 0.20041(18) 0.77388(19) 0.0241 1.0000 Uani
N61 0.4222(3) 0.27656(19) 0.9430(2) 0.0290 1.0000 Uani
C1 0.1201(8) 0.0247(6) 0.7723(5) 0.1142 1.0000 Uani
C2 0.1868(3) 0.2544(2) 0.7593(2) 0.0248 1.0000 Uani
C3 0.0976(3) 0.2799(2) 0.7490(3) 0.0308 1.0000 Uani
C4 0.0817(3) 0.2638(2) 0.8132(3) 0.0297 1.0000 Uani
C5 0.1600(3) 0.2278(2) 0.8633(2) 0.0241 1.0000 Uani
C6 0.1672(3) 0.1973(2) 0.9327(2) 0.0234 1.0000 Uani
C7 0.0929(3) 0.2105(2) 0.9624(2) 0.0238 1.0000 Uani
C8 0.0368(3) 0.1599(2) 0.9708(2) 0.0226 1.0000 Uani
C9 -0.0301(3) 0.1732(2) 1.0014(2) 0.0223 1.0000 Uani
C10 -0.0885(3) 0.1153(2) 1.0116(2) 0.0240 1.0000 Uani
C11 -0.1392(3) 0.0824(2) 0.9334(3) 0.0306 1.0000 Uani
C12 -0.0259(3) 0.0632(2) 1.0670(3) 0.0338 1.0000 Uani
C13 -0.1580(3) 0.1388(2) 1.0456(3) 0.0349 1.0000 Uani
C14 -0.0401(3) 0.2396(2) 1.0221(2) 0.0237 1.0000 Uani
C15 0.0139(3) 0.2919(2) 1.0130(2) 0.0255 1.0000 Uani
C16 0.0007(3) 0.3656(2) 1.0328(3) 0.0335 1.0000 Uani
C17 -0.0689(5) 0.3727(3) 1.0700(5) 0.0727 1.0000 Uani
C18 0.0905(4) 0.3938(3) 1.0869(4) 0.0556 1.0000 Uani
C19 -0.0326(5) 0.4064(3) 0.9583(4) 0.0618 1.0000 Uani
C20 0.0803(3) 0.2765(2) 0.9834(2) 0.0257 1.0000 Uani
C21 0.2399(3) 0.1558(2) 0.9778(2) 0.0230 1.0000 Uani
C22 0.2433(3) 0.1183(2) 1.0449(2) 0.0255 1.0000 Uani
C23 0.3258(3) 0.0886(2) 1.0739(2) 0.0263 1.0000 Uani
C24 0.3749(3) 0.1083(2) 1.0258(2) 0.0231 1.0000 Uani
C26 0.4654(3) 0.0899(2) 1.0379(2) 0.0239 1.0000 Uani
C27 0.5209(3) 0.0597(2) 1.1121(3) 0.0276 1.0000 Uani
C28 0.5278(3) 0.0839(2) 1.1808(3) 0.0297 1.0000 Uani
C29 0.5876(3) 0.0567(3) 1.2556(3) 0.0324 1.0000 Uani
C30 0.6067(4) 0.0961(3) 1.3213(3) 0.0443 1.0000 Uani
C31 0.6660(4) 0.0722(4) 1.3927(3) 0.0595 1.0000 Uani
C32 0.7044(4) 0.0094(4) 1.3986(3) 0.0571 1.0000 Uani
C33 0.6834(4) -0.0313(3) 1.3337(3) 0.0504 1.0000 Uani
C34 0.6264(3) -0.0078(3) 1.2634(3) 0.0382 1.0000 Uani
C35 0.5069(3) 0.0979(2) 0.9833(2) 0.0236 1.0000 Uani
C36 0.5979(3) 0.0763(2) 0.9945(3) 0.0284 1.0000 Uani
C37 0.6120(3) 0.0907(2) 0.9290(3) 0.0272 1.0000 Uani
C38 0.5312(3) 0.1224(2) 0.8773(2) 0.0233 1.0000 Uani
C40 0.5210(3) 0.1479(2) 0.8044(2) 0.0242 1.0000 Uani
C41 0.5965(3) 0.1359(2) 0.7756(2) 0.0246 1.0000 Uani
C42 0.6480(3) 0.1901(2) 0.7676(2) 0.0255 1.0000 Uani
C43 0.7178(3) 0.1813(2) 0.7396(2) 0.0245 1.0000 Uani
C44 0.7726(3) 0.2429(2) 0.7320(3) 0.0289 1.0000 Uani
C45 0.8214(4) 0.2730(3) 0.8123(3) 0.0443 1.0000 Uani
C46 0.7085(4) 0.2958(3) 0.6792(3) 0.0431 1.0000 Uani
C47 0.8437(3) 0.2243(3) 0.6986(3) 0.0368 1.0000 Uani
C48 0.7343(3) 0.1162(2) 0.7199(2) 0.0263 1.0000 Uani
C49 0.6838(3) 0.0603(2) 0.7265(2) 0.0247 1.0000 Uani
C50 0.7075(3) -0.0103(2) 0.7060(3) 0.0309 1.0000 Uani
C51 0.7276(4) -0.0081(3) 0.6311(3) 0.0447 1.0000 Uani
C52 0.7925(4) -0.0356(3) 0.7713(3) 0.0446 1.0000 Uani
C53 0.6315(4) -0.0612(3) 0.6947(3) 0.0423 1.0000 Uani
C54 0.6146(3) 0.0713(2) 0.7549(2) 0.0256 1.0000 Uani
C55 0.4452(3) 0.1843(2) 0.7564(2) 0.0256 1.0000 Uani
C56 0.4328(3) 0.2087(2) 0.6805(3) 0.0312 1.0000 Uani
C57 0.3510(3) 0.2387(3) 0.6525(3) 0.0326 1.0000 Uani
C58 0.3122(3) 0.2342(2) 0.7114(2) 0.0273 1.0000 Uani
C60 0.2278(3) 0.2591(2) 0.7048(2) 0.0279 1.0000 Uani
C62 0.3754(3) 0.3211(3) 0.9661(3) 0.0376 1.0000 Uani
C63 0.4156(5) 0.3745(3) 1.0151(3) 0.0506 1.0000 Uani
C64 0.5075(5) 0.3813(3) 1.0404(3) 0.0556 1.0000 Uani
C65 0.5567(4) 0.3355(4) 1.0178(4) 0.0628 1.0000 Uani
C66 0.5128(4) 0.2835(3) 0.9689(3) 0.0470 1.0000 Uani
H11 0.1445 0.0421 0.7340 0.0600 1.0000 Uiso
H31 0.0562 0.3045 0.7036 0.0600 1.0000 Uiso
H41 0.0265 0.2747 0.8238 0.0600 1.0000 Uiso
H81 0.0443 0.1132 0.9549 0.0600 1.0000 Uiso
H111 -0.1771 0.0449 0.9399 0.0600 1.0000 Uiso
H112 -0.1784 0.1165 0.8978 0.0600 1.0000 Uiso
H113 -0.0949 0.0647 0.9121 0.0600 1.0000 Uiso
H121 -0.0628 0.0254 1.0742 0.0600 1.0000 Uiso
H122 0.0071 0.0850 1.1172 0.0600 1.0000 Uiso
H123 0.0181 0.0459 1.0451 0.0600 1.0000 Uiso
H131 -0.1940 0.0996 1.0511 0.0600 1.0000 Uiso
H132 -0.1261 0.1594 1.0967 0.0600 1.0000 Uiso
H133 -0.1990 0.1726 1.0109 0.0600 1.0000 Uiso
H141 -0.0870 0.2498 1.0439 0.0600 1.0000 Uiso
H171 -0.0748 0.4209 1.0815 0.0600 1.0000 Uiso
H172 -0.0494 0.3463 1.1183 0.0600 1.0000 Uiso
H173 -0.1282 0.3557 1.0344 0.0600 1.0000 Uiso
H181 0.0821 0.4412 1.0996 0.0600 1.0000 Uiso
H182 0.1124 0.3665 1.1346 0.0600 1.0000 Uiso
H183 0.1356 0.3920 1.0616 0.0600 1.0000 Uiso
H191 -0.0414 0.4540 0.9700 0.0600 1.0000 Uiso
H192 -0.0908 0.3875 0.9231 0.0600 1.0000 Uiso
H193 0.0130 0.4040 0.9336 0.0600 1.0000 Uiso
H201 0.1197 0.3130 0.9770 0.0600 1.0000 Uiso
H221 0.1943 0.1148 1.0658 0.0600 1.0000 Uiso
H231 0.3482 0.0588 1.1196 0.0600 1.0000 Uiso
H271 0.5557 0.0184 1.1112 0.0600 1.0000 Uiso
H281 0.4897 0.1233 1.1815 0.0600 1.0000 Uiso
H301 0.5783 0.1412 1.3177 0.0600 1.0000 Uiso
H311 0.6803 0.1009 1.4390 0.0600 1.0000 Uiso
H321 0.7469 -0.0070 1.4490 0.0600 1.0000 Uiso
H331 0.7095 -0.0772 1.3381 0.0600 1.0000 Uiso
H341 0.6124 -0.0369 1.2174 0.0600 1.0000 Uiso
H361 0.6417 0.0550 1.0413 0.0600 1.0000 Uiso
H371 0.6678 0.0811 0.9186 0.0600 1.0000 Uiso
H421 0.6350 0.2359 0.7822 0.0600 1.0000 Uiso
H451 0.8571 0.3128 0.8084 0.0600 1.0000 Uiso
H452 0.8625 0.2387 0.8460 0.0600 1.0000 Uiso
H453 0.7760 0.2868 0.8345 0.0600 1.0000 Uiso
H461 0.7442 0.3355 0.6745 0.0600 1.0000 Uiso
H462 0.6634 0.3101 0.7014 0.0600 1.0000 Uiso
H463 0.6768 0.2759 0.6277 0.0600 1.0000 Uiso
H471 0.8775 0.2654 0.6947 0.0600 1.0000 Uiso
H472 0.8864 0.1910 0.7325 0.0600 1.0000 Uiso
H473 0.8136 0.2046 0.6468 0.0600 1.0000 Uiso
H481 0.7840 0.1091 0.7005 0.0600 1.0000 Uiso
H511 0.7428 -0.0541 0.6188 0.0600 1.0000 Uiso
H512 0.7794 0.0225 0.6381 0.0600 1.0000 Uiso
H513 0.6734 0.0086 0.5885 0.0600 1.0000 Uiso
H521 0.8084 -0.0812 0.7585 0.0600 1.0000 Uiso
H522 0.7805 -0.0376 0.8196 0.0600 1.0000 Uiso
H523 0.8435 -0.0043 0.7778 0.0600 1.0000 Uiso
H531 0.6500 -0.1058 0.6816 0.0600 1.0000 Uiso
H532 0.6190 -0.0649 0.7428 0.0600 1.0000 Uiso
H533 0.5760 -0.0458 0.6524 0.0600 1.0000 Uiso
H541 0.5778 0.0327 0.7604 0.0600 1.0000 Uiso
H561 0.4763 0.2042 0.6539 0.0600 1.0000 Uiso
H571 0.3227 0.2599 0.6013 0.0600 1.0000 Uiso
H601 0.1929 0.2829 0.6564 0.0600 1.0000 Uiso
H621 0.3086 0.3162 0.9478 0.0600 1.0000 Uiso
H631 0.3783 0.4068 1.0312 0.0600 1.0000 Uiso
H641 0.5380 0.4190 1.0749 0.0600 1.0000 Uiso
H651 0.6236 0.3394 1.0363 0.0600 1.0000 Uiso
H661 0.5492 0.2505 0.9526 0.0600 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0174(2) 0.0253(2) 0.0226(2) 0.0040(2) 0.00973(17) 0.0024(2)
Cl1 0.129(2) 0.0775(15) 0.0995(17) 0.0044(13) 0.0231(15) 0.0249(14)
Cl2 0.1039(19) 0.116(2) 0.131(2) 0.0159(18) 0.0472(17) 0.0006(16)
Cl3 0.278(4) 0.0931(19) 0.0851(18) -0.0368(15) 0.041(2) 0.015(2)
N1 0.0181(17) 0.0275(19) 0.0259(18) 0.0033(15) 0.0101(15) 0.0019(14)
N25 0.0190(17) 0.0270(19) 0.0254(18) 0.0041(15) 0.0105(14) 0.0014(14)
N39 0.0192(16) 0.0274(19) 0.0250(18) 0.0048(15) 0.0106(14) 0.0030(14)
N59 0.0215(17) 0.029(2) 0.0232(17) 0.0044(15) 0.0102(14) 0.0050(15)
N61 0.030(2) 0.028(2) 0.0275(19) 0.0033(16) 0.0095(16) -0.0046(16)
C1 0.16(1) 0.125(8) 0.066(6) 0.038(6) 0.049(6) 0.001(7)
C2 0.021(2) 0.030(2) 0.024(2) 0.0042(18) 0.0082(17) 0.0021(18)
C3 0.021(2) 0.037(3) 0.034(2) 0.009(2) 0.0094(19) 0.0062(19)
C4 0.020(2) 0.034(2) 0.037(3) 0.005(2) 0.0121(19) 0.0063(18)
C5 0.0176(19) 0.027(2) 0.029(2) 0.0016(18) 0.0099(17) 0.0001(16)
C6 0.0198(19) 0.026(2) 0.027(2) -0.0002(18) 0.0108(17) -0.0014(17)
C7 0.020(2) 0.027(2) 0.026(2) 0.0025(17) 0.0094(17) 0.0023(17)
C8 0.0206(19) 0.023(2) 0.026(2) -0.0006(17) 0.0097(17) 0.0025(16)
C9 0.0215(19) 0.023(2) 0.023(2) 0.0022(16) 0.0091(17) 0.0017(16)
C10 0.023(2) 0.022(2) 0.031(2) -0.0008(18) 0.0142(18) -0.0016(17)
C11 0.026(2) 0.032(2) 0.035(2) -0.005(2) 0.012(2) -0.0051(19)
C12 0.035(2) 0.030(2) 0.036(3) 0.007(2) 0.013(2) 0.000(2)
C13 0.031(2) 0.036(3) 0.047(3) -0.005(2) 0.025(2) -0.005(2)
C14 0.024(2) 0.024(2) 0.026(2) -0.0001(17) 0.0128(18) 0.0022(17)
C15 0.028(2) 0.022(2) 0.027(2) -0.0003(17) 0.0101(19) 0.0015(17)
C16 0.042(3) 0.021(2) 0.041(3) -0.002(2) 0.020(2) -0.000(2)
C17 0.096(5) 0.032(3) 0.123(6) -0.023(4) 0.079(5) -0.006(3)
C18 0.061(4) 0.038(3) 0.057(4) -0.012(3) 0.009(3) -0.001(3)
C19 0.088(5) 0.029(3) 0.057(4) -0.000(3) 0.014(4) 0.011(3)
C20 0.024(2) 0.025(2) 0.027(2) 0.0003(18) 0.0093(18) -0.0031(17)
C21 0.0196(19) 0.025(2) 0.027(2) 0.0017(17) 0.0118(17) -0.0000(17)
C22 0.023(2) 0.029(2) 0.028(2) 0.0018(18) 0.0144(18) -0.0003(18)
C23 0.026(2) 0.029(2) 0.027(2) 0.0044(18) 0.0137(18) 0.0004(18)
C24 0.022(2) 0.024(2) 0.025(2) 0.0022(17) 0.0104(17) -0.0001(17)
C26 0.021(2) 0.025(2) 0.026(2) 0.0041(18) 0.0092(17) 0.0007(17)
C27 0.020(2) 0.033(2) 0.030(2) 0.0079(19) 0.0098(18) 0.0012(18)
C28 0.027(2) 0.034(2) 0.029(2) 0.005(2) 0.0104(19) -0.0025(19)
C29 0.025(2) 0.043(3) 0.028(2) 0.006(2) 0.0085(19) -0.009(2)
C30 0.043(3) 0.057(3) 0.029(3) -0.000(2) 0.009(2) -0.004(3)
C31 0.059(4) 0.084(5) 0.030(3) -0.008(3) 0.009(3) -0.012(4)
C32 0.046(3) 0.078(5) 0.035(3) 0.013(3) -0.001(3) -0.005(3)
C33 0.041(3) 0.054(4) 0.047(3) 0.019(3) 0.005(3) 0.002(3)
C34 0.031(3) 0.044(3) 0.034(3) 0.006(2) 0.005(2) -0.006(2)
C35 0.0193(19) 0.025(2) 0.027(2) 0.0046(18) 0.0093(17) 0.0014(17)
C36 0.020(2) 0.034(2) 0.032(2) 0.006(2) 0.0096(18) 0.0033(18)
C37 0.0178(19) 0.034(2) 0.031(2) 0.0038(19) 0.0100(18) 0.0036(18)
C38 0.0198(19) 0.026(2) 0.027(2) 0.0014(17) 0.0121(17) 0.0009(17)
C40 0.022(2) 0.026(2) 0.028(2) 0.0002(18) 0.0126(18) 0.0013(17)
C41 0.021(2) 0.031(2) 0.024(2) 0.0037(18) 0.0112(17) 0.0027(18)
C42 0.025(2) 0.027(2) 0.028(2) 0.0032(19) 0.0134(17) 0.0022(19)
C43 0.0213(19) 0.030(2) 0.023(2) 0.0052(18) 0.0094(17) 0.0023(18)
C44 0.027(2) 0.031(2) 0.033(2) 0.0060(19) 0.016(2) -0.0001(19)
C45 0.045(3) 0.049(3) 0.041(3) -0.006(3) 0.019(2) -0.019(3)
C46 0.039(3) 0.036(3) 0.058(3) 0.016(2) 0.022(3) 0.004(2)
C47 0.031(2) 0.040(3) 0.046(3) 0.009(2) 0.022(2) 0.001(2)
C48 0.022(2) 0.037(2) 0.023(2) 0.0016(18) 0.0120(18) 0.0034(18)
C49 0.024(2) 0.030(2) 0.021(2) 0.0010(17) 0.0086(17) 0.0024(18)
C50 0.034(2) 0.032(2) 0.031(2) -0.002(2) 0.017(2) 0.003(2)
C51 0.058(3) 0.042(3) 0.045(3) -0.010(2) 0.033(3) 0.000(3)
C52 0.045(3) 0.034(3) 0.050(3) -0.002(2) 0.012(3) 0.011(2)
C53 0.051(3) 0.035(3) 0.048(3) -0.010(2) 0.027(3) -0.007(2)
C54 0.024(2) 0.029(2) 0.026(2) 0.0021(18) 0.0121(18) 0.0003(18)
C55 0.026(2) 0.029(2) 0.026(2) 0.0009(19) 0.0137(17) 0.0005(19)
C56 0.034(2) 0.037(3) 0.029(2) 0.0047(19) 0.018(2) 0.006(2)
C57 0.036(2) 0.040(3) 0.025(2) 0.009(2) 0.015(2) 0.006(2)
C58 0.027(2) 0.032(2) 0.024(2) 0.0054(19) 0.0105(18) 0.0034(19)
C60 0.028(2) 0.032(2) 0.024(2) 0.0072(18) 0.0092(18) 0.0048(19)
C62 0.043(3) 0.037(3) 0.034(3) -0.000(2) 0.015(2) 0.001(2)
C63 0.076(4) 0.040(3) 0.034(3) -0.005(2) 0.018(3) -0.003(3)
C64 0.076(4) 0.049(4) 0.035(3) -0.008(3) 0.011(3) -0.024(3)
C65 0.046(3) 0.071(5) 0.060(4) -0.003(3) 0.005(3) -0.029(3)
C66 0.032(3) 0.048(3) 0.058(4) -0.003(3) 0.014(3) -0.009(2)

_refine_ls_extinction_method
'None'

loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 . N1 . 2.066(3)    yes
Zn1 . N25 . 2.080(3)    yes
Zn1 . N39 . 2.069(3)    yes
Zn1 . N59 . 2.070(3)    yes
Zn1 . N61 . 2.171(4)    yes
Cl1 . C1 . 1.762(12)    yes
Cl2 . C1 . 1.66(1)    yes
Cl3 . C1 . 1.788(11)    yes
N1 . C2 . 1.363(5)    yes
N1 . C5 . 1.380(5)    yes
N25 . C21 . 1.374(5)    yes
N25 . C24 . 1.371(5)    yes
N39 . C35 . 1.369(5)    yes
N39 . C38 . 1.378(5)    yes
N59 . C55 . 1.373(5)    yes
N59 . C58 . 1.370(5)    yes
N61 . C62 . 1.324(6)    yes
N61 . C66 . 1.343(6)    yes
C1 . H11 . 0.992(8)    no
C2 . C3 . 1.445(6)    yes
C2 . C60 . 1.395(6)    yes
C3 . C4 . 1.352(6)    yes
C3 . H31 . 0.990(4)    no
C4 . C5 . 1.440(6)    yes
C4 . H41 . 0.990(4)    no
C5 . C6 . 1.398(6)    yes
C6 . C7 . 1.496(5)    yes
C6 . C21 . 1.414(6)    yes
C7 . C8 . 1.387(6)    yes
C7 . C20 . 1.398(6)    yes
C8 . C9 . 1.401(5)    yes
C8 . H81 . 0.990(4)    no
C9 . C10 . 1.527(5)    yes
C9 . C14 . 1.396(6)    yes
C10 . C11 . 1.531(6)    yes
C10 . C12 . 1.538(6)    yes
C10 . C13 . 1.531(6)    yes
C11 . H111 . 0.990(4)    no
C11 . H112 . 0.990(5)    no
C11 . H113 . 0.990(4)    no
C12 . H121 . 0.990(5)    no
C12 . H122 . 0.990(5)    no
C12 . H123 . 0.990(5)    no
C13 . H131 . 0.990(5)    no
C13 . H132 . 0.990(5)    no
C13 . H133 . 0.990(5)    no
C14 . C15 . 1.393(6)    yes
C14 . H141 . 0.990(4)    no
C15 . C16 . 1.540(6)    yes
C15 . C20 . 1.390(6)    yes
C16 . C17 . 1.509(8)    yes
C16 . C18 . 1.517(8)    yes
C16 . C19 . 1.527(8)    yes
C17 . H171 . 0.990(6)    no
C17 . H172 . 0.990(8)    no
C17 . H173 . 0.990(8)    no
C18 . H181 . 0.990(6)    no
C18 . H182 . 0.990(6)    no
C18 . H183 . 0.990(7)    no
C19 . H191 . 0.990(6)    no
C19 . H192 . 0.990(7)    no
C19 . H193 . 0.990(7)    no
C20 . H201 . 0.990(4)    no
C21 . C22 . 1.442(6)    yes
C22 . C23 . 1.353(6)    yes
C22 . H221 . 0.990(4)    no
C23 . C24 . 1.441(5)    yes
C23 . H231 . 0.990(4)    no
C24 . C26 . 1.414(6)    yes
C26 . C27 . 1.471(6)    yes
C26 . C35 . 1.410(6)    yes
C27 . C28 . 1.335(6)    yes
C27 . H271 . 0.990(4)    no
C28 . C29 . 1.475(6)    yes
C28 . H281 . 0.990(5)    no
C29 . C30 . 1.392(7)    yes
C29 . C34 . 1.401(7)    yes
C30 . C31 . 1.403(8)    yes
C30 . H301 . 0.990(6)    no
C31 . C32 . 1.37(1)    yes
C31 . H311 . 0.990(6)    no
C32 . C33 . 1.392(9)    yes
C32 . H321 . 0.990(6)    no
C33 . C34 . 1.374(7)    yes
C33 . H331 . 0.990(6)    no
C34 . H341 . 0.990(5)    no
C35 . C36 . 1.443(6)    yes
C36 . C37 . 1.353(6)    yes
C36 . H361 . 0.990(4)    no
C37 . C38 . 1.436(6)    yes
C37 . H371 . 0.990(4)    no
C38 . C40 . 1.406(6)    yes
C40 . C41 . 1.500(5)    yes
C40 . C55 . 1.406(6)    yes
C41 . C42 . 1.388(6)    yes
C41 . C54 . 1.395(6)    yes
C42 . C43 . 1.398(5)    yes
C42 . H421 . 0.990(4)    no
C43 . C44 . 1.533(6)    yes
C43 . C48 . 1.392(6)    yes
C44 . C45 . 1.535(7)    yes
C44 . C46 . 1.541(7)    yes
C44 . C47 . 1.519(6)    yes
C45 . H451 . 0.990(5)    no
C45 . H452 . 0.990(6)    no
C45 . H453 . 0.990(5)    no
C46 . H461 . 0.990(5)    no
C46 . H462 . 0.990(5)    no
C46 . H463 . 0.990(6)    no
C47 . H471 . 0.990(5)    no
C47 . H472 . 0.990(5)    no
C47 . H473 . 0.990(5)    no
C48 . C49 . 1.398(6)    yes
C48 . H481 . 0.990(4)    no
C49 . C50 . 1.533(6)    yes
C49 . C54 . 1.399(6)    yes
C50 . C51 . 1.544(6)    yes
C50 . C52 . 1.532(7)    yes
C50 . C53 . 1.525(7)    yes
C51 . H511 . 0.990(5)    no
C51 . H512 . 0.990(6)    no
C51 . H513 . 0.990(6)    no
C52 . H521 . 0.990(5)    no
C52 . H522 . 0.990(6)    no
C52 . H523 . 0.990(6)    no
C53 . H531 . 0.990(5)    no
C53 . H532 . 0.990(5)    no
C53 . H533 . 0.990(6)    no
C54 . H541 . 0.990(4)    no
C55 . C56 . 1.442(6)    yes
C56 . C57 . 1.345(6)    yes
C56 . H561 . 0.990(4)    no
C57 . C58 . 1.447(6)    yes
C57 . H571 . 0.990(4)    no
C58 . C60 . 1.389(6)    yes
C60 . H601 . 0.990(4)    no
C62 . C63 . 1.390(7)    yes
C62 . H621 . 0.990(5)    no
C63 . C64 . 1.363(9)    yes
C63 . H631 . 0.990(6)    no
C64 . C65 . 1.359(9)    yes
C64 . H641 . 0.990(6)    no
C65 . C66 . 1.385(8)    yes
C65 . H651 . 0.990(6)    no
C66 . H661 . 0.990(6)    no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Zn1 . N25 . 88.22(13)    yes
N1 . Zn1 . N39 . 162.53(14)    yes
N25 . Zn1 . N39 . 88.91(13)    yes
N1 . Zn1 . N59 . 89.26(13)    yes
N25 . Zn1 . N59 . 161.68(14)    yes
N39 . Zn1 . N59 . 88.07(13)    yes
N1 . Zn1 . N61 . 100.64(14)    yes
N25 . Zn1 . N61 . 95.20(14)    yes
N39 . Zn1 . N61 . 96.78(14)    yes
N59 . Zn1 . N61 . 103.10(14)    yes
Zn1 . N1 . C2 . 126.0(3)    yes
Zn1 . N1 . C5 . 126.9(3)    yes
C2 . N1 . C5 . 106.7(3)    yes
Zn1 . N25 . C21 . 127.2(3)    yes
Zn1 . N25 . C24 . 125.9(3)    yes
C21 . N25 . C24 . 106.9(3)    yes
Zn1 . N39 . C35 . 124.6(3)    yes
Zn1 . N39 . C38 . 125.9(3)    yes
C35 . N39 . C38 . 106.8(3)    yes
Zn1 . N59 . C55 . 127.4(3)    yes
Zn1 . N59 . C58 . 125.8(3)    yes
C55 . N59 . C58 . 106.3(3)    yes
Zn1 . N61 . C62 . 120.0(3)    yes
Zn1 . N61 . C66 . 121.7(3)    yes
C62 . N61 . C66 . 117.8(4)    yes
Cl1 . C1 . Cl2 . 110.8(6)    yes
Cl1 . C1 . Cl3 . 104.7(6)    yes
Cl2 . C1 . Cl3 . 115.6(6)    yes
Cl1 . C1 . H11 . 114.7(8)    no
Cl2 . C1 . H11 . 102.5(9)    no
Cl3 . C1 . H11 . 108.9(8)    no
N1 . C2 . C3 . 109.9(4)    yes
N1 . C2 . C60 . 125.2(4)    yes
C3 . C2 . C60 . 124.9(4)    yes
C2 . C3 . C4 . 106.8(4)    yes
C2 . C3 . H31 . 126.6(4)    no
C4 . C3 . H31 . 126.6(4)    no
C3 . C4 . C5 . 107.4(4)    yes
C3 . C4 . H41 . 126.3(4)    no
C5 . C4 . H41 . 126.3(4)    no
N1 . C5 . C4 . 109.2(4)    yes
N1 . C5 . C6 . 125.4(4)    yes
C4 . C5 . C6 . 125.2(4)    yes
C5 . C6 . C7 . 117.4(4)    yes
C5 . C6 . C21 . 125.2(4)    yes
C7 . C6 . C21 . 117.4(4)    yes
C6 . C7 . C8 . 122.6(4)    yes
C6 . C7 . C20 . 118.7(4)    yes
C8 . C7 . C20 . 118.8(4)    yes
C7 . C8 . C9 . 121.5(4)    yes
C7 . C8 . H81 . 119.3(4)    no
C9 . C8 . H81 . 119.3(4)    no
C8 . C9 . C10 . 119.5(4)    yes
C8 . C9 . C14 . 118.0(4)    yes
C10 . C9 . C14 . 122.4(4)    yes
C9 . C10 . C11 . 109.2(3)    yes
C9 . C10 . C12 . 108.5(3)    yes
C11 . C10 . C12 . 109.9(4)    yes
C9 . C10 . C13 . 112.6(4)    yes
C11 . C10 . C13 . 108.6(4)    yes
C12 . C10 . C13 . 108.0(4)    yes
C10 . C11 . H111 . 109.5(4)    no
C10 . C11 . H112 . 109.5(4)    no
H111 . C11 . H112 . 109.5(4)    no
C10 . C11 . H113 . 109.5(4)    no
H111 . C11 . H113 . 109.5(4)    no
H112 . C11 . H113 . 109.5(4)    no
C10 . C12 . H121 . 109.5(4)    no
C10 . C12 . H122 . 109.5(4)    no
H121 . C12 . H122 . 109.5(4)    no
C10 . C12 . H123 . 109.5(4)    no
H121 . C12 . H123 . 109.5(5)    no
H122 . C12 . H123 . 109.5(4)    no
C10 . C13 . H131 . 109.5(4)    no
C10 . C13 . H132 . 109.5(4)    no
H131 . C13 . H132 . 109.5(5)    no
C10 . C13 . H133 . 109.5(4)    no
H131 . C13 . H133 . 109.5(4)    no
H132 . C13 . H133 . 109.5(5)    no
C9 . C14 . C15 . 121.9(4)    yes
C9 . C14 . H141 . 119.0(4)    no
C15 . C14 . H141 . 119.0(4)    no
C14 . C15 . C16 . 122.2(4)    yes
C14 . C15 . C20 . 118.3(4)    yes
C16 . C15 . C20 . 119.5(4)    yes
C15 . C16 . C17 . 112.7(4)    yes
C15 . C16 . C18 . 109.4(4)    yes
C17 . C16 . C18 . 108.9(5)    yes
C15 . C16 . C19 . 108.3(4)    yes
C17 . C16 . C19 . 107.7(5)    yes
C18 . C16 . C19 . 109.9(5)    yes
C16 . C17 . H171 . 109.4(5)    no
C16 . C17 . H172 . 109.5(6)    no
H171 . C17 . H172 . 109.5(7)    no
C16 . C17 . H173 . 109.5(6)    no
H171 . C17 . H173 . 109.5(7)    no
H172 . C17 . H173 . 109.5(6)    no
C16 . C18 . H181 . 109.5(5)    no
C16 . C18 . H182 . 109.5(5)    no
H181 . C18 . H182 . 109.5(6)    no
C16 . C18 . H183 . 109.5(5)    no
H181 . C18 . H183 . 109.5(6)    no
H182 . C18 . H183 . 109.5(6)    no
C16 . C19 . H191 . 109.4(5)    no
C16 . C19 . H192 . 109.5(6)    no
H191 . C19 . H192 . 109.5(6)    no
C16 . C19 . H193 . 109.4(5)    no
H191 . C19 . H193 . 109.5(6)    no
H192 . C19 . H193 . 109.5(6)    no
C7 . C20 . C15 . 121.5(4)    yes
C7 . C20 . H201 . 119.3(4)    no
C15 . C20 . H201 . 119.3(4)    no
N25 . C21 . C6 . 125.1(4)    yes
N25 . C21 . C22 . 109.3(3)    yes
C6 . C21 . C22 . 125.5(4)    yes
C21 . C22 . C23 . 107.2(4)    yes
C21 . C22 . H221 . 126.4(4)    no
C23 . C22 . H221 . 126.4(4)    no
C22 . C23 . C24 . 107.2(4)    yes
C22 . C23 . H231 . 126.4(4)    no
C24 . C23 . H231 . 126.4(4)    no
N25 . C24 . C23 . 109.4(3)    yes
N25 . C24 . C26 . 125.3(4)    yes
C23 . C24 . C26 . 125.3(4)    yes
C24 . C26 . C27 . 118.4(4)    yes
C24 . C26 . C35 . 124.7(4)    yes
C27 . C26 . C35 . 116.9(4)    yes
C26 . C27 . C28 . 124.8(4)    yes
C26 . C27 . H271 . 117.6(4)    no
C28 . C27 . H271 . 117.6(4)    no
C27 . C28 . C29 . 125.4(4)    yes
C27 . C28 . H281 . 117.3(4)    no
C29 . C28 . H281 . 117.3(4)    no
C28 . C29 . C30 . 119.2(5)    yes
C28 . C29 . C34 . 122.4(4)    yes
C30 . C29 . C34 . 118.4(5)    yes
C29 . C30 . C31 . 120.2(6)    yes
C29 . C30 . H301 . 119.9(5)    no
C31 . C30 . H301 . 119.9(5)    no
C30 . C31 . C32 . 120.3(6)    yes
C30 . C31 . H311 . 119.8(7)    no
C32 . C31 . H311 . 119.8(6)    no
C31 . C32 . C33 . 119.8(5)    yes
C31 . C32 . H321 . 120.1(7)    no
C33 . C32 . H321 . 120.1(7)    no
C32 . C33 . C34 . 120.1(6)    yes
C32 . C33 . H331 . 119.9(5)    no
C34 . C33 . H331 . 120.0(6)    no
C29 . C34 . C33 . 121.1(5)    yes
C29 . C34 . H341 . 119.4(5)    no
C33 . C34 . H341 . 119.4(5)    no
N39 . C35 . C26 . 126.0(4)    yes
N39 . C35 . C36 . 109.4(4)    yes
C26 . C35 . C36 . 124.5(4)    yes
C35 . C36 . C37 . 107.0(4)    yes
C35 . C36 . H361 . 126.5(4)    no
C37 . C36 . H361 . 126.5(4)    no
C36 . C37 . C38 . 107.4(4)    yes
C36 . C37 . H371 . 126.3(4)    no
C38 . C37 . H371 . 126.3(4)    no
N39 . C38 . C37 . 109.3(4)    yes
N39 . C38 . C40 . 126.1(4)    yes
C37 . C38 . C40 . 124.6(4)    yes
C38 . C40 . C41 . 117.8(4)    yes
C38 . C40 . C55 . 124.8(4)    yes
C41 . C40 . C55 . 117.4(4)    yes
C40 . C41 . C42 . 119.5(4)    yes
C40 . C41 . C54 . 121.0(4)    yes
C42 . C41 . C54 . 119.5(4)    yes
C41 . C42 . C43 . 121.3(4)    yes
C41 . C42 . H421 . 119.3(4)    no
C43 . C42 . H421 . 119.3(4)    no
C42 . C43 . C44 . 119.2(4)    yes
C42 . C43 . C48 . 117.7(4)    yes
C44 . C43 . C48 . 123.1(4)    yes
C43 . C44 . C45 . 108.6(4)    yes
C43 . C44 . C46 . 109.7(4)    yes
C45 . C44 . C46 . 109.9(4)    yes
C43 . C44 . C47 . 112.0(4)    yes
C45 . C44 . C47 . 108.2(4)    yes
C46 . C44 . C47 . 108.4(4)    yes
C44 . C45 . H451 . 109.5(4)    no
C44 . C45 . H452 . 109.5(5)    no
H451 . C45 . H452 . 109.5(5)    no
C44 . C45 . H453 . 109.5(4)    no
H451 . C45 . H453 . 109.5(5)    no
H452 . C45 . H453 . 109.5(5)    no
C44 . C46 . H461 . 109.5(4)    no
C44 . C46 . H462 . 109.5(4)    no
H461 . C46 . H462 . 109.5(5)    no
C44 . C46 . H463 . 109.5(5)    no
H461 . C46 . H463 . 109.5(5)    no
H462 . C46 . H463 . 109.5(5)    no
C44 . C47 . H471 . 109.5(4)    no
C44 . C47 . H472 . 109.5(4)    no
H471 . C47 . H472 . 109.5(5)    no
C44 . C47 . H473 . 109.5(4)    no
H471 . C47 . H473 . 109.5(5)    no
H472 . C47 . H473 . 109.5(5)    no
C43 . C48 . C49 . 122.8(4)    yes
C43 . C48 . H481 . 118.6(4)    no
C49 . C48 . H481 . 118.6(4)    no
C48 . C49 . C50 . 119.9(4)    yes
C48 . C49 . C54 . 117.6(4)    yes
C50 . C49 . C54 . 122.4(4)    yes
C49 . C50 . C51 . 110.6(4)    yes
C49 . C50 . C52 . 108.9(4)    yes
C51 . C50 . C52 . 108.6(4)    yes
C49 . C50 . C53 . 112.5(4)    yes
C51 . C50 . C53 . 107.9(4)    yes
C52 . C50 . C53 . 108.3(4)    yes
C50 . C51 . H511 . 109.5(5)    no
C50 . C51 . H512 . 109.5(5)    no
H511 . C51 . H512 . 109.5(5)    no
C50 . C51 . H513 . 109.5(4)    no
H511 . C51 . H513 . 109.5(5)    no
H512 . C51 . H513 . 109.5(5)    no
C50 . C52 . H521 . 109.5(5)    no
C50 . C52 . H522 . 109.5(5)    no
H521 . C52 . H522 . 109.5(5)    no
C50 . C52 . H523 . 109.4(5)    no
H521 . C52 . H523 . 109.5(5)    no
H522 . C52 . H523 . 109.5(5)    no
C50 . C53 . H531 . 109.5(4)    no
C50 . C53 . H532 . 109.5(4)    no
H531 . C53 . H532 . 109.5(5)    no
C50 . C53 . H533 . 109.5(5)    no
H531 . C53 . H533 . 109.5(5)    no
H532 . C53 . H533 . 109.5(5)    no
C41 . C54 . C49 . 121.1(4)    yes
C41 . C54 . H541 . 119.5(4)    no
C49 . C54 . H541 . 119.5(4)    no
N59 . C55 . C40 . 125.1(4)    yes
N59 . C55 . C56 . 109.7(4)    yes
C40 . C55 . C56 . 125.2(4)    yes
C55 . C56 . C57 . 107.2(4)    yes
C55 . C56 . H561 . 126.4(4)    no
C57 . C56 . H561 . 126.4(4)    no
C56 . C57 . C58 . 107.1(4)    yes
C56 . C57 . H571 . 126.5(4)    no
C58 . C57 . H571 . 126.5(4)    no
N59 . C58 . C57 . 109.7(4)    yes
N59 . C58 . C60 . 125.3(4)    yes
C57 . C58 . C60 . 125.1(4)    yes
C2 . C60 . C58 . 127.0(4)    yes
C2 . C60 . H601 . 116.5(4)    no
C58 . C60 . H601 . 116.5(4)    no
N61 . C62 . C63 . 123.0(5)    yes
N61 . C62 . H621 . 118.5(5)    no
C63 . C62 . H621 . 118.5(5)    no
C62 . C63 . C64 . 118.6(6)    yes
C62 . C63 . H631 . 120.7(6)    no
C64 . C63 . H631 . 120.7(6)    no
C63 . C64 . C65 . 119.2(5)    yes
C63 . C64 . H641 . 120.5(7)    no
C65 . C64 . H641 . 120.4(7)    no
C64 . C65 . C66 . 119.7(6)    yes
C64 . C65 . H651 . 120.2(6)    no
C66 . C65 . H651 . 120.2(7)    no
N61 . C66 . C65 . 121.8(6)    yes
N61 . C66 . H661 . 119.1(5)    no
C65 . C66 . H661 . 119.1(5)    no

#===END