# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Arjan Kleij'
_publ_contact_author_email       AKLEIJ@ICIQ.ES

_publ_section_title              
;
Efficient carbonate synthesis under
mild conditions through cycloaddition of carbon dioxide
to oxiranes using a Zn(salphen) catalyst
;
loop_
_publ_author_name
'Arjan Kleij'
'Marta Martinez Belmonte'
'Jordi Benet-Buchholz'
'Antonello Decortes'

# Attachment 'CCDC_760547_-_revised.cif'

data_ad3p21c
_database_code_depnum_ccdc_archive 'CCDC 760547'
#TrackingRef 'CCDC_760547_-_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 N2 O3 Zn'
_chemical_formula_weight         704.27

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.9860(5)
_cell_length_b                   25.1822(9)
_cell_length_c                   11.9067(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.087(2)
_cell_angle_gamma                90.00
_cell_volume                     3883.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9762
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      34.80

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            124171
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         35.02
_reflns_number_total             17026
_reflns_number_gt                13521
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+2.5467P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17026
_refine_ls_number_parameters     588
_refine_ls_number_restraints     349
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1549
_refine_ls_wR_factor_gt          0.1400
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.025577(9) 0.416309(5) 0.169600(12) 0.02228(3) Uani 1 1 d . . .
O1 O 1.12815(6) 0.36322(3) 0.13442(9) 0.0312(2) Uani 1 1 d . A .
N1 N 1.11400(6) 0.47609(3) 0.10986(8) 0.01942(16) Uani 1 1 d . A .
C1 C 1.21111(8) 0.36807(4) 0.08028(11) 0.0242(2) Uani 1 1 d . . .
N2 N 0.92463(7) 0.47945(4) 0.17948(8) 0.02133(17) Uani 1 1 d . A .
C2 C 1.26605(9) 0.32113(4) 0.04906(11) 0.0281(2) Uani 1 1 d . A .
C3 C 1.35401(9) 0.32744(5) -0.00832(12) 0.0308(3) Uani 1 1 d . . .
H3A H 1.3888 0.2963 -0.0297 0.037 Uiso 1 1 calc R A .
C4 C 1.39599(8) 0.37700(5) -0.03749(11) 0.0285(2) Uani 1 1 d . A .
C5 C 1.34330(8) 0.42152(4) -0.00775(11) 0.0240(2) Uani 1 1 d . . .
H5A H 1.3693 0.4555 -0.0260 0.029 Uiso 1 1 calc R A .
C6 C 1.25119(8) 0.41851(4) 0.04944(10) 0.02095(19) Uani 1 1 d . A .
C7 C 1.20233(7) 0.46853(4) 0.06733(9) 0.01974(18) Uani 1 1 d . . .
H7A H 1.2382 0.4994 0.0459 0.024 Uiso 1 1 calc R A .
C8 C 1.06999(7) 0.52704(4) 0.11828(9) 0.01881(18) Uani 1 1 d . . .
C9 C 1.11801(9) 0.57458(4) 0.09009(11) 0.0248(2) Uani 1 1 d . A .
H9A H 1.1849 0.5737 0.0626 0.030 Uiso 1 1 calc R . .
C10 C 1.06868(9) 0.62294(4) 0.10205(11) 0.0277(2) Uani 1 1 d . . .
H10A H 1.1015 0.6549 0.0820 0.033 Uiso 1 1 calc R A .
C11 C 0.97106(9) 0.62469(5) 0.14348(11) 0.0278(2) Uani 1 1 d . A .
H11A H 0.9381 0.6579 0.1529 0.033 Uiso 1 1 calc R . .
C12 C 0.92199(9) 0.57830(4) 0.17087(11) 0.0255(2) Uani 1 1 d . . .
H12A H 0.8554 0.5799 0.1989 0.031 Uiso 1 1 calc R A .
C13 C 0.96947(7) 0.52896(4) 0.15767(9) 0.01987(18) Uani 1 1 d . A .
O2 O 0.91528(11) 0.36327(7) 0.16981(16) 0.0218(4) Uani 0.5190(11) 1 d PDU A 1
C14 C 0.83252(17) 0.46989(8) 0.2108(2) 0.0231(5) Uani 0.5190(11) 1 d PDU A 1
H14A H 0.7918 0.5006 0.2213 0.028 Uiso 0.5190(11) 1 calc PR A 1
C15 C 0.78285(13) 0.42085(7) 0.2319(2) 0.0208(4) Uani 0.5190(11) 1 d PDU A 1
C16 C 0.68550(15) 0.42440(8) 0.2791(2) 0.0246(5) Uani 0.5190(11) 1 d PDU A 1
H16A H 0.6571 0.4586 0.2907 0.030 Uiso 0.5190(11) 1 calc PR A 1
C17 C 0.63102(15) 0.38046(8) 0.3085(2) 0.0241(5) Uani 0.5190(11) 1 d PDU A 1
C18 C 0.67425(15) 0.33083(8) 0.28571(19) 0.0234(4) Uani 0.5190(11) 1 d PDU A 1
H18A H 0.6365 0.3001 0.3042 0.028 Uiso 0.5190(11) 1 calc PR A 1
C19 C 0.76755(14) 0.32311(8) 0.23836(19) 0.0217(4) Uani 0.5190(11) 1 d PDU A 1
C20 C 0.82652(14) 0.36973(7) 0.21160(19) 0.0204(4) Uani 0.5190(11) 1 d PDU A 1
O2' O 0.90998(14) 0.37033(8) 0.19110(19) 0.0214(4) Uani 0.4810(11) 1 d PDU A 2
C14' C 0.82740(17) 0.47920(9) 0.2066(2) 0.0168(4) Uani 0.4810(11) 1 d PDU A 2
H14' H 0.7914 0.5120 0.2090 0.020 Uiso 0.4810(11) 1 calc PR A 2
C15' C 0.77496(16) 0.43153(9) 0.2324(2) 0.0214(5) Uani 0.4810(11) 1 d PDU A 2
C16' C 0.67427(14) 0.43792(9) 0.2703(2) 0.0191(4) Uani 0.4810(11) 1 d PDU A 2
H16' H 0.6458 0.4726 0.2729 0.023 Uiso 0.4810(11) 1 calc PR A 2
C17' C 0.61684(17) 0.39573(9) 0.3034(2) 0.0213(5) Uani 0.4810(11) 1 d PDU A 2
C18' C 0.66073(16) 0.34500(9) 0.2948(2) 0.0206(5) Uani 0.4810(11) 1 d PDU A 2
H18' H 0.6221 0.3156 0.3189 0.025 Uiso 0.4810(11) 1 calc PR A 2
C19' C 0.75598(16) 0.33459(9) 0.2540(2) 0.0198(5) Uani 0.4810(11) 1 d PDU A 2
C20' C 0.81842(15) 0.37945(8) 0.2241(2) 0.0191(5) Uani 0.4810(11) 1 d PDU A 2
C21 C 1.22679(10) 0.26573(5) 0.08060(14) 0.0363(3) Uani 1 1 d . . .
C22 C 1.29638(13) 0.22129(5) 0.04132(16) 0.0465(4) Uani 1 1 d . A .
H22A H 1.3666 0.2261 0.0757 0.070 Uiso 1 1 calc R . .
H22B H 1.2975 0.2225 -0.0408 0.070 Uiso 1 1 calc R . .
H22C H 1.2695 0.1868 0.0640 0.070 Uiso 1 1 calc R . .
C23 C 1.22406(12) 0.26042(5) 0.20872(15) 0.0408(3) Uani 1 1 d . A .
H23A H 1.2934 0.2664 0.2445 0.061 Uiso 1 1 calc R . .
H23B H 1.2007 0.2247 0.2273 0.061 Uiso 1 1 calc R . .
H23C H 1.1764 0.2868 0.2362 0.061 Uiso 1 1 calc R . .
C24 C 1.11736(12) 0.25631(5) 0.02416(17) 0.0479(4) Uani 1 1 d . A .
H24A H 1.1191 0.2597 -0.0577 0.072 Uiso 1 1 calc R . .
H24B H 1.0697 0.2827 0.0516 0.072 Uiso 1 1 calc R . .
H24C H 1.0939 0.2206 0.0427 0.072 Uiso 1 1 calc R . .
C25 C 1.49581(10) 0.37886(6) -0.09888(12) 0.0362(3) Uani 1 1 d . . .
C26 C 1.47974(13) 0.34926(9) -0.21193(14) 0.0519(4) Uani 1 1 d . A .
H26A H 1.4241 0.3663 -0.2588 0.078 Uiso 1 1 calc R . .
H26B H 1.4612 0.3122 -0.1981 0.078 Uiso 1 1 calc R . .
H26C H 1.5437 0.3504 -0.2509 0.078 Uiso 1 1 calc R . .
C27 C 1.58335(10) 0.35220(8) -0.02605(14) 0.0474(4) Uani 1 1 d . A .
H27A H 1.5941 0.3712 0.0457 0.071 Uiso 1 1 calc R . .
H27B H 1.6470 0.3532 -0.0656 0.071 Uiso 1 1 calc R . .
H27C H 1.5649 0.3152 -0.0118 0.071 Uiso 1 1 calc R . .
C28 C 1.52889(13) 0.43569(8) -0.1229(2) 0.0580(5) Uani 1 1 d . A .
H28A H 1.5394 0.4553 -0.0519 0.087 Uiso 1 1 calc R . .
H28B H 1.4750 0.4532 -0.1715 0.087 Uiso 1 1 calc R . .
H28C H 1.5934 0.4351 -0.1608 0.087 Uiso 1 1 calc R . .
C29 C 0.52833(13) 0.38290(5) 0.36471(12) 0.0304(5) Uani 0.5190(11) 1 d PDU A 1
C30 C 0.44339(15) 0.35382(10) 0.2919(2) 0.0339(4) Uani 0.5190(11) 1 d PDU A 1
H30D H 0.4405 0.3679 0.2149 0.051 Uiso 0.5190(11) 1 calc PR A 1
H30E H 0.3766 0.3593 0.3236 0.051 Uiso 0.5190(11) 1 calc PR A 1
H30F H 0.4590 0.3158 0.2907 0.051 Uiso 0.5190(11) 1 calc PR A 1
C31 C 0.5393(2) 0.35474(11) 0.47971(16) 0.0435(5) Uani 0.5190(11) 1 d PDU A 1
H31A H 0.5542 0.3170 0.4686 0.065 Uiso 0.5190(11) 1 calc PR A 1
H31B H 0.4749 0.3583 0.5171 0.065 Uiso 0.5190(11) 1 calc PR A 1
H31C H 0.5959 0.3709 0.5266 0.065 Uiso 0.5190(11) 1 calc PR A 1
C32 C 0.4927(2) 0.44037(7) 0.3826(3) 0.0447(5) Uani 0.5190(11) 1 d PDU A 1
H32A H 0.4853 0.4587 0.3099 0.067 Uiso 0.5190(11) 1 calc PR A 1
H32B H 0.5440 0.4589 0.4328 0.067 Uiso 0.5190(11) 1 calc PR A 1
H32C H 0.4261 0.4401 0.4165 0.067 Uiso 0.5190(11) 1 calc PR A 1
C29' C 0.50990(17) 0.40060(9) 0.34805(19) 0.0262(5) Uani 0.4810(11) 1 d PDU A 2
C30' C 0.4344(2) 0.36488(12) 0.2778(3) 0.0339(4) Uani 0.4810(11) 1 d PDU A 2
H30A H 0.4228 0.3796 0.2017 0.051 Uiso 0.4810(11) 1 calc PR A 2
H30B H 0.3687 0.3632 0.3132 0.051 Uiso 0.4810(11) 1 calc PR A 2
H30C H 0.4636 0.3291 0.2735 0.051 Uiso 0.4810(11) 1 calc PR A 2
C31' C 0.5141(2) 0.38356(15) 0.4720(2) 0.0435(5) Uani 0.4810(11) 1 d PDU A 2
H31D H 0.5411 0.3473 0.4793 0.065 Uiso 0.4810(11) 1 calc PR A 2
H31E H 0.4444 0.3848 0.4987 0.065 Uiso 0.4810(11) 1 calc PR A 2
H31F H 0.5593 0.4077 0.5172 0.065 Uiso 0.4810(11) 1 calc PR A 2
C32' C 0.4675(2) 0.45732(11) 0.3367(3) 0.0447(5) Uani 0.4810(11) 1 d PDU A 2
H32D H 0.4649 0.4682 0.2575 0.067 Uiso 0.4810(11) 1 calc PR A 2
H32E H 0.5126 0.4815 0.3820 0.067 Uiso 0.4810(11) 1 calc PR A 2
H32F H 0.3978 0.4585 0.3633 0.067 Uiso 0.4810(11) 1 calc PR A 2
C33 C 0.80794(15) 0.26797(8) 0.21219(17) 0.0226(4) Uani 0.5190(11) 1 d PDU A 1
C34 C 0.73436(18) 0.22382(10) 0.2453(2) 0.0327(5) Uani 0.5190(11) 1 d PDU A 1
H34A H 0.6672 0.2283 0.2035 0.049 Uiso 0.5190(11) 1 calc PR A 1
H34B H 0.7257 0.2258 0.3263 0.049 Uiso 0.5190(11) 1 calc PR A 1
H34C H 0.7633 0.1892 0.2273 0.049 Uiso 0.5190(11) 1 calc PR A 1
C35 C 0.8187(2) 0.26213(11) 0.0853(2) 0.0309(6) Uani 0.5190(11) 1 d PDU A 1
H35A H 0.7515 0.2683 0.0444 0.046 Uiso 0.5190(11) 1 calc PR A 1
H35B H 0.8427 0.2262 0.0692 0.046 Uiso 0.5190(11) 1 calc PR A 1
H35C H 0.8687 0.2882 0.0611 0.046 Uiso 0.5190(11) 1 calc PR A 1
C36 C 0.91369(17) 0.25776(10) 0.2764(2) 0.0319(5) Uani 0.5190(11) 1 d PDU A 1
H36A H 0.9075 0.2626 0.3573 0.048 Uiso 0.5190(11) 1 calc PR A 1
H36B H 0.9646 0.2828 0.2505 0.048 Uiso 0.5190(11) 1 calc PR A 1
H36C H 0.9360 0.2214 0.2621 0.048 Uiso 0.5190(11) 1 calc PR A 1
C33' C 0.79601(16) 0.27818(9) 0.24094(19) 0.0219(5) Uani 0.4810(11) 1 d PDU A 2
C34' C 0.72016(19) 0.23589(10) 0.2779(3) 0.0309(6) Uani 0.4810(11) 1 d PDU A 2
H33D H 0.6532 0.2406 0.2357 0.046 Uiso 0.4810(11) 1 calc PR A 2
H33E H 0.7117 0.2396 0.3586 0.046 Uiso 0.4810(11) 1 calc PR A 2
H33F H 0.7472 0.2005 0.2628 0.046 Uiso 0.4810(11) 1 calc PR A 2
C35' C 0.8129(2) 0.26719(12) 0.1166(2) 0.0303(6) Uani 0.4810(11) 1 d PDU A 2
H35D H 0.7480 0.2728 0.0709 0.045 Uiso 0.4810(11) 1 calc PR A 2
H35E H 0.8356 0.2304 0.1082 0.045 Uiso 0.4810(11) 1 calc PR A 2
H35F H 0.8657 0.2914 0.0915 0.045 Uiso 0.4810(11) 1 calc PR A 2
C36' C 0.89898(18) 0.26923(11) 0.3119(2) 0.0289(6) Uani 0.4810(11) 1 d PDU A 2
H36D H 0.8883 0.2746 0.3918 0.043 Uiso 0.4810(11) 1 calc PR A 2
H36E H 0.9507 0.2945 0.2885 0.043 Uiso 0.4810(11) 1 calc PR A 2
H36F H 0.9232 0.2329 0.3004 0.043 Uiso 0.4810(11) 1 calc PR A 2
O3 O 1.07394(11) 0.42322(5) 0.34663(11) 0.0538(3) Uani 1 1 d D A .
C1X C 1.1546(2) 0.38391(12) 0.3883(2) 0.0465(6) Uani 0.60 1 d PD A 1
H1X1 H 1.1801 0.3584 0.3334 0.056 Uiso 0.236(2) 1 calc PR B 1
H1X2 H 1.2067 0.3955 0.4481 0.056 Uiso 0.236(2) 1 calc PR B 1
H1X3 H 1.1835 0.3599 0.3328 0.056 Uiso 0.364(2) 1 d PR B 2
H1X4 H 1.2040 0.3951 0.4511 0.056 Uiso 0.364(2) 1 d PR B 2
C2XA C 1.0550(2) 0.3792(2) 0.4153(3) 0.0355(6) Uani 0.236(2) 1 d PD A 1
H2XA H 1.0170 0.3499 0.3735 0.043 Uiso 0.236(2) 1 calc PR B 1
C3XA C 1.0062(2) 0.3952(2) 0.5220(3) 0.0355(6) Uani 0.236(2) 1 d PD A 1
H3X1 H 1.0065 0.3641 0.5728 0.043 Uiso 0.236(2) 1 calc PR B 1
H3X2 H 1.0494 0.4231 0.5604 0.043 Uiso 0.236(2) 1 calc PR B 1
C4XA C 0.8968(3) 0.41573(14) 0.5044(5) 0.0355(6) Uani 0.236(2) 1 d PD A 1
H4X1 H 0.8539 0.3912 0.5464 0.043 Uiso 0.236(2) 1 calc PR B 1
H4X2 H 0.8761 0.4101 0.4236 0.043 Uiso 0.236(2) 1 calc PR B 1
C5XA C 0.8602(3) 0.47183(15) 0.5320(4) 0.0355(6) Uani 0.236(2) 1 d PD A 1
H5X1 H 0.8451 0.4928 0.4625 0.043 Uiso 0.236(2) 1 calc PR B 1
H5X2 H 0.9127 0.4907 0.5814 0.043 Uiso 0.236(2) 1 calc PR B 1
C6XA C 0.7594(3) 0.4618(2) 0.5944(5) 0.0355(6) Uani 0.236(2) 1 d PD A 1
H6X1 H 0.6993 0.4742 0.5471 0.053 Uiso 0.236(2) 1 calc PR B 1
H6X2 H 0.7637 0.4813 0.6659 0.053 Uiso 0.236(2) 1 calc PR B 1
H6X3 H 0.7524 0.4238 0.6091 0.053 Uiso 0.236(2) 1 calc PR B 1
C2XB C 1.0602(3) 0.3875(2) 0.4306(3) 0.0648(8) Uani 0.364(2) 1 d PD A 2
H2XB H 1.0118 0.3592 0.4148 0.078 Uiso 0.364(2) 1 d PR B 2
C3XB C 1.0502(3) 0.4182(2) 0.5390(4) 0.0648(8) Uani 0.364(2) 1 d PD A 2
H3X3 H 1.1044 0.4459 0.5460 0.078 Uiso 0.364(2) 1 calc PR B 2
H3X4 H 1.0617 0.3938 0.6037 0.078 Uiso 0.364(2) 1 calc PR B 2
C4XB C 0.9438(2) 0.44470(18) 0.5438(4) 0.0648(8) Uani 0.364(2) 1 d PD A 2
H4X3 H 0.9244 0.4592 0.4680 0.078 Uiso 0.364(2) 1 calc PR B 2
H4X4 H 0.9527 0.4754 0.5956 0.078 Uiso 0.364(2) 1 calc PR B 2
C5XB C 0.8510(3) 0.41237(17) 0.5800(5) 0.0648(8) Uani 0.364(2) 1 d PD A 2
H5X3 H 0.8709 0.3918 0.6489 0.078 Uiso 0.364(2) 1 calc PR B 2
H5X4 H 0.8272 0.3873 0.5196 0.078 Uiso 0.364(2) 1 calc PR B 2
C6XB C 0.7638(3) 0.4524(2) 0.6027(5) 0.0648(8) Uani 0.364(2) 1 d PD A 2
H6X4 H 0.7943 0.4853 0.6339 0.097 Uiso 0.364(2) 1 calc PR B 2
H6X5 H 0.7186 0.4369 0.6565 0.097 Uiso 0.364(2) 1 calc PR B 2
H6X6 H 0.7234 0.4602 0.5319 0.097 Uiso 0.364(2) 1 calc PR B 2
C1Y C 1.0975(3) 0.3792(2) 0.4201(4) 0.0474(10) Uani 0.40 1 d P A 3
H1Y1 H 1.1099 0.3443 0.3856 0.057 Uiso 0.40 1 calc PR A 3
H1Y2 H 1.0643 0.3780 0.4924 0.057 Uiso 0.40 1 calc PR A 3
C2Y C 1.1706(3) 0.42103(7) 0.40438(16) 0.0720(8) Uani 0.40 1 d PD A 3
H2Y H 1.2306 0.4123 0.3595 0.086 Uiso 0.40 1 calc PR A 3
C3Y C 1.1907(2) 0.45899(5) 0.50476(15) 0.0720(8) Uani 0.40 1 d PD A 3
H3Y1 H 1.2448 0.4441 0.5586 0.086 Uiso 0.40 1 calc PR A 3
H3Y2 H 1.1268 0.4635 0.5445 0.086 Uiso 0.40 1 calc PR A 3
C4Y C 1.22582(11) 0.51301(6) 0.4605(3) 0.0720(8) Uani 0.40 1 d PD A 3
H4Y1 H 1.2716 0.5061 0.3991 0.086 Uiso 0.40 1 calc PR A 3
H4Y2 H 1.2681 0.5307 0.5220 0.086 Uiso 0.40 1 calc PR A 3
C5Y C 1.14210(12) 0.55256(5) 0.4159(4) 0.0720(8) Uani 0.40 1 d PD A 3
H5Y1 H 1.1090 0.5401 0.3431 0.086 Uiso 0.40 1 calc PR A 3
H5Y2 H 1.0883 0.5563 0.4702 0.086 Uiso 0.40 1 calc PR A 3
C6Y C 1.1972(3) 0.60599(8) 0.4006(5) 0.0720(8) Uani 0.40 1 d PD A 3
H6Y1 H 1.2292 0.6178 0.4734 0.108 Uiso 0.40 1 calc PR A 3
H6Y2 H 1.1469 0.6325 0.3717 0.108 Uiso 0.40 1 calc PR A 3
H6Y3 H 1.2505 0.6016 0.3472 0.108 Uiso 0.40 1 calc PR A 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
Zn1 0.01458(5) 0.01841(5) 0.03367(7) 0.00766(4) 0.00042(4) -0.00304(4)
O1 0.0187(3) 0.0173(3) 0.0576(6) 0.0080(3) 0.0020(3) -0.0013(3)
N1 0.0146(3) 0.0140(3) 0.0298(4) 0.0022(3) 0.0027(3) -0.0006(2)
C1 0.0159(4) 0.0162(4) 0.0393(6) -0.0002(4) -0.0053(4) 0.0006(3)
N2 0.0149(3) 0.0239(4) 0.0254(4) 0.0026(3) 0.0026(3) -0.0022(3)
C2 0.0222(4) 0.0176(4) 0.0423(6) -0.0047(4) -0.0131(4) 0.0040(3)
C3 0.0235(4) 0.0257(5) 0.0413(6) -0.0126(4) -0.0113(4) 0.0088(4)
C4 0.0178(4) 0.0318(5) 0.0352(6) -0.0107(4) -0.0035(4) 0.0055(4)
C5 0.0151(4) 0.0240(4) 0.0328(5) -0.0045(4) 0.0005(4) 0.0011(3)
C6 0.0135(3) 0.0169(4) 0.0321(5) -0.0018(3) -0.0009(3) 0.0000(3)
C7 0.0143(3) 0.0152(3) 0.0297(5) 0.0007(3) 0.0015(3) -0.0018(3)
C8 0.0163(3) 0.0152(3) 0.0250(4) 0.0004(3) 0.0022(3) -0.0006(3)
C9 0.0227(4) 0.0166(4) 0.0356(5) 0.0008(4) 0.0064(4) -0.0020(3)
C10 0.0291(5) 0.0153(4) 0.0387(6) 0.0004(4) 0.0026(4) 0.0002(4)
C11 0.0258(5) 0.0195(4) 0.0378(6) -0.0025(4) -0.0011(4) 0.0052(4)
C12 0.0197(4) 0.0246(4) 0.0322(5) -0.0027(4) 0.0010(4) 0.0047(3)
C13 0.0150(3) 0.0197(4) 0.0249(4) 0.0001(3) 0.0017(3) 0.0002(3)
O2 0.0157(5) 0.0207(6) 0.0298(8) 0.0001(6) 0.0073(5) -0.0052(5)
C14 0.0190(8) 0.0242(9) 0.0264(10) 0.0014(8) 0.0034(7) 0.0051(7)
C15 0.0118(6) 0.0250(8) 0.0263(9) 0.0037(7) 0.0069(6) -0.0062(6)
C16 0.0194(8) 0.0242(9) 0.0305(10) 0.0003(8) 0.0036(7) 0.0000(7)
C17 0.0156(7) 0.0308(10) 0.0264(9) 0.0003(8) 0.0053(7) -0.0084(7)
C18 0.0209(8) 0.0257(9) 0.0236(9) 0.0015(7) 0.0018(7) -0.0081(7)
C19 0.0146(7) 0.0253(9) 0.0250(9) 0.0053(7) 0.0007(6) -0.0081(6)
C20 0.0175(7) 0.0203(8) 0.0231(9) 0.0040(7) 0.0006(6) -0.0033(6)
O2' 0.0199(7) 0.0161(7) 0.0289(9) 0.0009(6) 0.0073(6) -0.0014(5)
C14' 0.0130(8) 0.0151(8) 0.0226(10) -0.0002(7) 0.0030(7) -0.0029(6)
C15' 0.0203(9) 0.0214(9) 0.0224(10) -0.0006(8) 0.0014(8) 0.0032(7)
C16' 0.0132(7) 0.0207(9) 0.0238(10) -0.0002(7) 0.0056(7) -0.0005(7)
C17' 0.0184(8) 0.0254(10) 0.0205(9) -0.0031(8) 0.0038(7) -0.0020(8)
C18' 0.0174(8) 0.0237(10) 0.0210(9) 0.0004(8) 0.0033(7) -0.0078(7)
C19' 0.0190(9) 0.0191(9) 0.0211(10) 0.0025(7) 0.0004(7) -0.0030(7)
C20' 0.0146(8) 0.0209(9) 0.0224(10) -0.0003(8) 0.0044(7) -0.0045(7)
C21 0.0317(5) 0.0158(4) 0.0579(8) -0.0018(5) -0.0209(5) 0.0030(4)
C22 0.0514(8) 0.0198(5) 0.0639(9) -0.0096(5) -0.0258(7) 0.0119(5)
C23 0.0397(6) 0.0203(5) 0.0602(9) 0.0074(5) -0.0118(6) -0.0008(5)
C24 0.0375(6) 0.0184(5) 0.0828(11) 0.0048(6) -0.0304(7) -0.0041(4)
C25 0.0208(4) 0.0492(7) 0.0384(6) -0.0159(5) 0.0001(4) 0.0096(5)
C26 0.0358(7) 0.0814(12) 0.0379(7) -0.0212(8) -0.0016(6) 0.0133(8)
C27 0.0217(5) 0.0749(10) 0.0449(8) -0.0196(7) -0.0034(5) 0.0164(6)
C28 0.0331(6) 0.0599(10) 0.0848(12) -0.0083(9) 0.0303(7) 0.0040(7)
C29 0.0203(8) 0.0396(12) 0.0318(11) 0.0002(9) 0.0054(8) -0.0102(8)
C30 0.0215(5) 0.0433(9) 0.0371(7) -0.0026(7) 0.0020(5) -0.0078(6)
C31 0.0370(8) 0.0614(12) 0.0337(8) 0.0016(9) 0.0124(7) -0.0131(9)
C32 0.0318(7) 0.0498(11) 0.0550(11) -0.0029(9) 0.0206(7) -0.0050(7)
C29' 0.0178(8) 0.0346(11) 0.0272(10) -0.0024(9) 0.0082(7) -0.0062(8)
C30' 0.0215(5) 0.0433(9) 0.0371(7) -0.0026(7) 0.0020(5) -0.0078(6)
C31' 0.0370(8) 0.0614(12) 0.0337(8) 0.0016(9) 0.0124(7) -0.0131(9)
C32' 0.0318(7) 0.0498(11) 0.0550(11) -0.0029(9) 0.0206(7) -0.0050(7)
C33 0.0213(7) 0.0192(7) 0.0275(9) 0.0059(7) 0.0027(7) -0.0057(6)
C34 0.0309(10) 0.0288(10) 0.0387(12) 0.0056(9) 0.0049(9) -0.0124(8)
C35 0.0328(10) 0.0267(10) 0.0335(11) 0.0032(9) 0.0049(9) -0.0025(8)
C36 0.0273(9) 0.0272(9) 0.0406(12) 0.0104(9) -0.0007(9) -0.0032(8)
C33' 0.0204(8) 0.0204(9) 0.0250(10) 0.0007(8) 0.0023(7) -0.0054(7)
C34' 0.0283(10) 0.0237(10) 0.0410(14) 0.0056(10) 0.0044(10) -0.0088(9)
C35' 0.0322(12) 0.0210(10) 0.0376(14) -0.0014(10) 0.0027(11) -0.0036(9)
C36' 0.0258(10) 0.0232(10) 0.0366(13) 0.0069(9) -0.0040(9) -0.0018(8)
O3 0.0773(9) 0.0376(5) 0.0426(6) 0.0062(5) -0.0236(6) 0.0066(5)
C1X 0.0402(11) 0.0631(16) 0.0357(12) 0.0017(11) -0.0015(10) 0.0211(11)
C2XA 0.0331(12) 0.0425(13) 0.0303(12) -0.0026(10) -0.0005(9) -0.0045(10)
C3XA 0.0331(12) 0.0425(13) 0.0303(12) -0.0026(10) -0.0005(9) -0.0045(10)
C4XA 0.0331(12) 0.0425(13) 0.0303(12) -0.0026(10) -0.0005(9) -0.0045(10)
C5XA 0.0331(12) 0.0425(13) 0.0303(12) -0.0026(10) -0.0005(9) -0.0045(10)
C6XA 0.0331(12) 0.0425(13) 0.0303(12) -0.0026(10) -0.0005(9) -0.0045(10)
C2XB 0.0688(16) 0.0805(19) 0.0459(13) 0.0136(12) 0.0087(12) 0.0139(14)
C3XB 0.0688(16) 0.0805(19) 0.0459(13) 0.0136(12) 0.0087(12) 0.0139(14)
C4XB 0.0688(16) 0.0805(19) 0.0459(13) 0.0136(12) 0.0087(12) 0.0139(14)
C5XB 0.0688(16) 0.0805(19) 0.0459(13) 0.0136(12) 0.0087(12) 0.0139(14)
C6XB 0.0688(16) 0.0805(19) 0.0459(13) 0.0136(12) 0.0087(12) 0.0139(14)
C1Y 0.0315(16) 0.073(3) 0.0369(17) 0.0232(18) -0.0051(14) -0.0051(18)
C2Y 0.0885(18) 0.0541(13) 0.0700(16) -0.0072(11) -0.0187(14) -0.0141(12)
C3Y 0.0885(18) 0.0541(13) 0.0700(16) -0.0072(11) -0.0187(14) -0.0141(12)
C4Y 0.0885(18) 0.0541(13) 0.0700(16) -0.0072(11) -0.0187(14) -0.0141(12)
C5Y 0.0885(18) 0.0541(13) 0.0700(16) -0.0072(11) -0.0187(14) -0.0141(12)
C6Y 0.0885(18) 0.0541(13) 0.0700(16) -0.0072(11) -0.0187(14) -0.0141(12)

_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 O2' 1.9273(18) . ?
Zn1 O1 1.9536(9) . ?
Zn1 O2 1.9586(16) . ?
Zn1 N1 2.0512(8) . ?
Zn1 N2 2.0694(9) . ?
Zn1 O3 2.1631(13) . ?
O1 C1 1.3000(15) . ?
N1 C7 1.3005(13) . ?
N1 C8 1.4109(13) . ?
C1 C6 1.4307(14) . ?
C1 C2 1.4428(15) . ?
N2 C14 1.300(2) . ?
N2 C14' 1.326(2) . ?
N2 C13 1.4081(14) . ?
C2 C3 1.3813(19) . ?
C2 C21 1.5411(17) . ?
C3 C4 1.4150(18) . ?
C4 C5 1.3729(16) . ?
C4 C25 1.5336(18) . ?
C5 C6 1.4200(15) . ?
C6 C7 1.4331(14) . ?
C8 C9 1.4017(14) . ?
C8 C13 1.4190(14) . ?
C9 C10 1.3881(15) . ?
C10 C11 1.3933(18) . ?
C11 C12 1.3808(17) . ?
C12 C13 1.4009(15) . ?
O2 C20 1.298(2) . ?
C14 C15 1.424(3) . ?
C15 C16 1.423(2) . ?
C15 C20 1.434(3) . ?
C16 C17 1.372(3) . ?
C17 C18 1.404(3) . ?
C17 C29 1.535(3) . ?
C18 C19 1.386(3) . ?
C19 C20 1.449(2) . ?
C19 C33 1.524(3) . ?
O2' C20' 1.299(2) . ?
C14' C15' 1.424(3) . ?
C15' C16' 1.423(3) . ?
C15' C20' 1.434(3) . ?
C16' C17' 1.371(3) . ?
C17' C18' 1.406(3) . ?
C17' C29' 1.527(3) . ?
C18' C19' 1.386(3) . ?
C19' C20' 1.450(3) . ?
C19' C33' 1.524(3) . ?
C21 C22 1.532(2) . ?
C21 C23 1.534(2) . ?
C21 C24 1.5463(19) . ?
C25 C28 1.527(3) . ?
C25 C27 1.534(2) . ?
C25 C26 1.540(2) . ?
C29 C32 1.5388(16) . ?
C29 C30 1.5391(16) . ?
C29 C31 1.5395(16) . ?
C29' C32' 1.533(3) . ?
C29' C30' 1.534(3) . ?
C29' C31' 1.534(3) . ?
C33 C35 1.535(3) . ?
C33 C34 1.536(3) . ?
C33 C36 1.545(3) . ?
C33' C34' 1.536(3) . ?
C33' C35' 1.537(3) . ?
C33' C36' 1.547(3) . ?
O3 C2XB 1.366(5) . ?
O3 C2Y 1.389(3) . ?
O3 C2XA 1.410(6) . ?
O3 C1Y 1.431(5) . ?
O3 C1X 1.500(3) . ?
C1X C2XA 1.360(4) . ?
C2XA C3XA 1.515(4) . ?
C3XA C4XA 1.513(4) . ?
C4XA C5XA 1.533(4) . ?
C5XA C6XA 1.570(4) . ?
C2XB C3XB 1.518(4) . ?
C3XB C4XB 1.538(4) . ?
C4XB C5XB 1.541(4) . ?
C5XB C6XB 1.554(4) . ?
C1Y C2Y 1.438(5) . ?
C2Y C3Y 1.5382(10) . ?
C3Y C4Y 1.5400(10) . ?
C4Y C5Y 1.5408(10) . ?
C5Y C6Y 1.5405(10) . ?

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
O2' Zn1 O1 99.60(6) . . ?
O2' Zn1 O2 9.43(8) . . ?
O1 Zn1 O2 92.49(5) . . ?
O2' Zn1 N1 161.37(7) . . ?
O1 Zn1 N1 91.19(4) . . ?
O2 Zn1 N1 158.20(6) . . ?
O2' Zn1 N2 87.22(6) . . ?
O1 Zn1 N2 169.22(4) . . ?
O2 Zn1 N2 93.30(5) . . ?
N1 Zn1 N2 80.12(3) . . ?
O2' Zn1 O3 95.38(8) . . ?
O1 Zn1 O3 96.25(5) . . ?
O2 Zn1 O3 102.42(7) . . ?
N1 Zn1 O3 98.51(5) . . ?
N2 Zn1 O3 91.37(4) . . ?
C1 O1 Zn1 130.08(7) . . ?
C7 N1 C8 122.26(8) . . ?
C7 N1 Zn1 123.97(7) . . ?
C8 N1 Zn1 113.77(6) . . ?
O1 C1 C6 122.70(10) . . ?
O1 C1 C2 119.56(10) . . ?
C6 C1 C2 117.75(10) . . ?
C14 N2 C14' 10.77(14) . . ?
C14 N2 C13 128.14(13) . . ?
C14' N2 C13 117.57(12) . . ?
C14 N2 Zn1 118.26(11) . . ?
C14' N2 Zn1 128.94(11) . . ?
C13 N2 Zn1 113.45(6) . . ?
C3 C2 C1 118.34(10) . . ?
C3 C2 C21 121.62(11) . . ?
C1 C2 C21 120.04(11) . . ?
C2 C3 C4 124.71(11) . . ?
C5 C4 C3 116.69(11) . . ?
C5 C4 C25 123.48(12) . . ?
C3 C4 C25 119.83(11) . . ?
C4 C5 C6 122.17(10) . . ?
C5 C6 C1 120.32(9) . . ?
C5 C6 C7 114.92(9) . . ?
C1 C6 C7 124.70(10) . . ?
N1 C7 C6 126.77(9) . . ?
C9 C8 N1 124.77(9) . . ?
C9 C8 C13 119.04(9) . . ?
N1 C8 C13 116.19(8) . . ?
C10 C9 C8 120.56(10) . . ?
C9 C10 C11 120.15(10) . . ?
C12 C11 C10 120.25(10) . . ?
C11 C12 C13 120.64(11) . . ?
C12 C13 N2 125.00(9) . . ?
C12 C13 C8 119.34(9) . . ?
N2 C13 C8 115.66(9) . . ?
C20 O2 Zn1 125.78(14) . . ?
N2 C14 C15 130.43(19) . . ?
C16 C15 C14 116.21(18) . . ?
C16 C15 C20 119.74(16) . . ?
C14 C15 C20 124.02(17) . . ?
C17 C16 C15 122.63(19) . . ?
C16 C17 C18 116.58(18) . . ?
C16 C17 C29 123.96(18) . . ?
C18 C17 C29 119.45(16) . . ?
C19 C18 C17 125.22(18) . . ?
C18 C19 C20 117.81(19) . . ?
C18 C19 C33 122.31(17) . . ?
C20 C19 C33 119.86(16) . . ?
O2 C20 C15 123.34(16) . . ?
O2 C20 C19 118.71(17) . . ?
C15 C20 C19 117.95(16) . . ?
C20' O2' Zn1 132.25(16) . . ?
N2 C14' C15' 122.3(2) . . ?
C16' C15' C14' 115.9(2) . . ?
C16' C15' C20' 120.02(19) . . ?
C14' C15' C20' 124.03(19) . . ?
C17' C16' C15' 122.3(2) . . ?
C16' C17' C18' 116.86(19) . . ?
C16' C17' C29' 124.4(2) . . ?
C18' C17' C29' 118.79(19) . . ?
C19' C18' C17' 125.0(2) . . ?
C18' C19' C20' 117.9(2) . . ?
C18' C19' C33' 122.11(18) . . ?
C20' C19' C33' 120.02(18) . . ?
O2' C20' C15' 123.76(19) . . ?
O2' C20' C19' 118.46(19) . . ?
C15' C20' C19' 117.78(18) . . ?
C22 C21 C23 107.20(11) . . ?
C22 C21 C2 111.97(13) . . ?
C23 C21 C2 110.65(11) . . ?
C22 C21 C24 107.40(11) . . ?
C23 C21 C24 109.46(14) . . ?
C2 C21 C24 110.04(10) . . ?
C28 C25 C4 112.12(12) . . ?
C28 C25 C27 108.00(13) . . ?
C4 C25 C27 109.55(12) . . ?
C28 C25 C26 108.20(15) . . ?
C4 C25 C26 109.59(11) . . ?
C27 C25 C26 109.33(13) . . ?
C17 C29 C32 112.16(16) . . ?
C17 C29 C30 110.20(15) . . ?
C32 C29 C30 108.36(17) . . ?
C17 C29 C31 109.91(17) . . ?
C32 C29 C31 108.65(19) . . ?
C30 C29 C31 107.42(17) . . ?
C17' C29' C32' 112.0(2) . . ?
C17' C29' C30' 108.9(2) . . ?
C32' C29' C30' 106.6(2) . . ?
C17' C29' C31' 110.0(2) . . ?
C32' C29' C31' 109.5(2) . . ?
C30' C29' C31' 109.8(2) . . ?
C19 C33 C35 110.21(18) . . ?
C19 C33 C34 112.18(17) . . ?
C35 C33 C34 106.58(19) . . ?
C19 C33 C36 110.93(18) . . ?
C35 C33 C36 109.35(19) . . ?
C34 C33 C36 107.45(17) . . ?
C19' C33' C34' 112.74(19) . . ?
C19' C33' C35' 109.8(2) . . ?
C34' C33' C35' 106.8(2) . . ?
C19' C33' C36' 111.59(19) . . ?
C34' C33' C36' 106.83(19) . . ?
C35' C33' C36' 108.8(2) . . ?
C2XB O3 C2Y 76.8(2) . . ?
C2XB O3 C2XA 11.6(3) . . ?
C2Y O3 C2XA 82.54(19) . . ?
C2XB O3 C1Y 22.5(2) . . ?
C2Y O3 C1Y 61.3(2) . . ?
C2XA O3 C1Y 22.3(2) . . ?
C2XB O3 C1X 56.5(2) . . ?
C2Y O3 C1X 39.14(14) . . ?
C2XA O3 C1X 55.63(18) . . ?
C1Y O3 C1X 34.2(2) . . ?
C2XB O3 Zn1 128.1(2) . . ?
C2Y O3 Zn1 131.97(14) . . ?
C2XA O3 Zn1 116.84(19) . . ?
C1Y O3 Zn1 124.6(2) . . ?
C1X O3 Zn1 114.63(13) . . ?
C2XA C1X O3 58.8(3) . . ?
C1X C2XA O3 65.5(2) . . ?
C1X C2XA C3XA 129.6(4) . . ?
O3 C2XA C3XA 112.2(4) . . ?
C4XA C3XA C2XA 114.9(3) . . ?
C3XA C4XA C5XA 126.0(3) . . ?
C4XA C5XA C6XA 103.6(3) . . ?
O3 C2XB C3XB 108.1(4) . . ?
C2XB C3XB C4XB 112.6(3) . . ?
C3XB C4XB C5XB 120.2(4) . . ?
C4XB C5XB C6XB 107.5(3) . . ?
O3 C1Y C2Y 57.9(2) . . ?
O3 C2Y C1Y 60.8(2) . . ?
O3 C2Y C3Y 117.2(2) . . ?
C1Y C2Y C3Y 115.5(3) . . ?
C2Y C3Y C4Y 108.71(17) . . ?
C3Y C4Y C5Y 118.03(15) . . ?
C6Y C5Y C4Y 106.43(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2' Zn1 O1 C1 157.25(12) . . . . ?
O2 Zn1 O1 C1 151.01(12) . . . . ?
N1 Zn1 O1 C1 -7.49(11) . . . . ?
N2 Zn1 O1 C1 28.6(3) . . . . ?
O3 Zn1 O1 C1 -106.19(11) . . . . ?
O2' Zn1 N1 C7 -124.8(2) . . . . ?
O1 Zn1 N1 C7 0.89(9) . . . . ?
O2 Zn1 N1 C7 -98.85(16) . . . . ?
N2 Zn1 N1 C7 -172.69(10) . . . . ?
O3 Zn1 N1 C7 97.40(10) . . . . ?
O2' Zn1 N1 C8 54.8(2) . . . . ?
O1 Zn1 N1 C8 -179.45(8) . . . . ?
O2 Zn1 N1 C8 80.81(17) . . . . ?
N2 Zn1 N1 C8 6.97(7) . . . . ?
O3 Zn1 N1 C8 -82.95(8) . . . . ?
Zn1 O1 C1 C6 9.91(18) . . . . ?
Zn1 O1 C1 C2 -169.97(9) . . . . ?
O2' Zn1 N2 C14 9.65(16) . . . . ?
O1 Zn1 N2 C14 139.2(2) . . . . ?
O2 Zn1 N2 C14 16.86(16) . . . . ?
N1 Zn1 N2 C14 175.92(15) . . . . ?
O3 Zn1 N2 C14 -85.67(15) . . . . ?
O2' Zn1 N2 C14' 8.04(18) . . . . ?
O1 Zn1 N2 C14' 137.6(2) . . . . ?
O2 Zn1 N2 C14' 15.25(18) . . . . ?
N1 Zn1 N2 C14' 174.32(18) . . . . ?
O3 Zn1 N2 C14' -87.28(18) . . . . ?
O2' Zn1 N2 C13 -174.44(10) . . . . ?
O1 Zn1 N2 C13 -44.9(2) . . . . ?
O2 Zn1 N2 C13 -167.23(9) . . . . ?
N1 Zn1 N2 C13 -8.16(7) . . . . ?
O3 Zn1 N2 C13 90.24(8) . . . . ?
O1 C1 C2 C3 -179.94(11) . . . . ?
C6 C1 C2 C3 0.18(17) . . . . ?
O1 C1 C2 C21 -0.44(17) . . . . ?
C6 C1 C2 C21 179.68(11) . . . . ?
C1 C2 C3 C4 1.18(19) . . . . ?
C21 C2 C3 C4 -178.31(12) . . . . ?
C2 C3 C4 C5 -1.27(19) . . . . ?
C2 C3 C4 C25 178.50(12) . . . . ?
C3 C4 C5 C6 -0.01(18) . . . . ?
C25 C4 C5 C6 -179.78(11) . . . . ?
C4 C5 C6 C1 1.31(18) . . . . ?
C4 C5 C6 C7 -175.96(11) . . . . ?
O1 C1 C6 C5 178.76(11) . . . . ?
C2 C1 C6 C5 -1.37(17) . . . . ?
O1 C1 C6 C7 -4.25(19) . . . . ?
C2 C1 C6 C7 175.62(11) . . . . ?
C8 N1 C7 C6 -176.47(10) . . . . ?
Zn1 N1 C7 C6 3.16(16) . . . . ?
C5 C6 C7 N1 174.60(11) . . . . ?
C1 C6 C7 N1 -2.53(19) . . . . ?
C7 N1 C8 C9 -4.62(17) . . . . ?
Zn1 N1 C8 C9 175.71(9) . . . . ?
C7 N1 C8 C13 174.91(10) . . . . ?
Zn1 N1 C8 C13 -4.75(12) . . . . ?
N1 C8 C9 C10 -179.53(11) . . . . ?
C13 C8 C9 C10 0.95(17) . . . . ?
C8 C9 C10 C11 0.68(19) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C13 0.10(19) . . . . ?
C11 C12 C13 N2 -177.73(11) . . . . ?
C11 C12 C13 C8 1.52(17) . . . . ?
C14 N2 C13 C12 2.8(2) . . . . ?
C14' N2 C13 C12 5.2(2) . . . . ?
Zn1 N2 C13 C12 -172.61(9) . . . . ?
C14 N2 C13 C8 -176.48(17) . . . . ?
C14' N2 C13 C8 -174.07(16) . . . . ?
Zn1 N2 C13 C8 8.10(12) . . . . ?
C9 C8 C13 C12 -2.03(16) . . . . ?
N1 C8 C13 C12 178.40(10) . . . . ?
C9 C8 C13 N2 177.29(10) . . . . ?
N1 C8 C13 N2 -2.27(14) . . . . ?
O2' Zn1 O2 C20 25.1(5) . . . . ?
O1 Zn1 O2 C20 164.30(18) . . . . ?
N1 Zn1 O2 C20 -96.2(2) . . . . ?
N2 Zn1 O2 C20 -24.80(19) . . . . ?
O3 Zn1 O2 C20 67.33(19) . . . . ?
C14' N2 C14 C15 167.2(13) . . . . ?
C13 N2 C14 C15 178.7(2) . . . . ?
Zn1 N2 C14 C15 -6.1(3) . . . . ?
N2 C14 C15 C16 172.2(2) . . . . ?
N2 C14 C15 C20 -5.8(4) . . . . ?
C14 C15 C16 C17 -177.0(2) . . . . ?
C20 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 -2.4(4) . . . . ?
C15 C16 C17 C29 177.0(2) . . . . ?
C16 C17 C18 C19 1.3(4) . . . . ?
C29 C17 C18 C19 -178.1(2) . . . . ?
C17 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C33 -177.8(2) . . . . ?
Zn1 O2 C20 C15 20.4(3) . . . . ?
Zn1 O2 C20 C19 -160.24(16) . . . . ?
C16 C15 C20 O2 -179.3(2) . . . . ?
C14 C15 C20 O2 -1.4(4) . . . . ?
C16 C15 C20 C19 1.3(3) . . . . ?
C14 C15 C20 C19 179.3(2) . . . . ?
C18 C19 C20 O2 178.3(2) . . . . ?
C33 C19 C20 O2 -2.8(3) . . . . ?
C18 C19 C20 C15 -2.3(3) . . . . ?
C33 C19 C20 C15 176.6(2) . . . . ?
O1 Zn1 O2' C20' 174.5(2) . . . . ?
O2 Zn1 O2' C20' -144.0(7) . . . . ?
N1 Zn1 O2' C20' -60.9(4) . . . . ?
N2 Zn1 O2' C20' -13.9(2) . . . . ?
O3 Zn1 O2' C20' 77.2(2) . . . . ?
C14 N2 C14' C15' -9.0(9) . . . . ?
C13 N2 C14' C15' -178.9(2) . . . . ?
Zn1 N2 C14' C15' -1.4(3) . . . . ?
N2 C14' C15' C16' 174.2(2) . . . . ?
N2 C14' C15' C20' -4.5(4) . . . . ?
C14' C15' C16' C17' -176.7(2) . . . . ?
C20' C15' C16' C17' 2.1(4) . . . . ?
C15' C16' C17' C18' -1.9(4) . . . . ?
C15' C16' C17' C29' 178.1(2) . . . . ?
C16' C17' C18' C19' -1.2(4) . . . . ?
C29' C17' C18' C19' 178.8(2) . . . . ?
C17' C18' C19' C20' 4.0(4) . . . . ?
C17' C18' C19' C33' -176.4(2) . . . . ?
Zn1 O2' C20' C15' 12.9(4) . . . . ?
Zn1 O2' C20' C19' -167.34(19) . . . . ?
C16' C15' C20' O2' -179.4(3) . . . . ?
C14' C15' C20' O2' -0.7(4) . . . . ?
C16' C15' C20' C19' 0.8(4) . . . . ?
C14' C15' C20' C19' 179.5(3) . . . . ?
C18' C19' C20' O2' 176.6(2) . . . . ?
C33' C19' C20' O2' -3.0(4) . . . . ?
C18' C19' C20' C15' -3.6(4) . . . . ?
C33' C19' C20' C15' 176.8(2) . . . . ?
C3 C2 C21 C22 0.21(18) . . . . ?
C1 C2 C21 C22 -179.27(12) . . . . ?
C3 C2 C21 C23 119.74(14) . . . . ?
C1 C2 C21 C23 -59.74(15) . . . . ?
C3 C2 C21 C24 -119.16(14) . . . . ?
C1 C2 C21 C24 61.36(17) . . . . ?
C5 C4 C25 C28 -0.17(19) . . . . ?
C3 C4 C25 C28 -179.92(13) . . . . ?
C5 C4 C25 C27 119.72(15) . . . . ?
C3 C4 C25 C27 -60.04(16) . . . . ?
C5 C4 C25 C26 -120.34(15) . . . . ?
C3 C4 C25 C26 59.91(17) . . . . ?
C16 C17 C29 C32 0.8(3) . . . . ?
C18 C17 C29 C32 -179.7(2) . . . . ?
C16 C17 C29 C30 121.7(2) . . . . ?
C18 C17 C29 C30 -58.9(3) . . . . ?
C16 C17 C29 C31 -120.1(2) . . . . ?
C18 C17 C29 C31 59.3(3) . . . . ?
C16' C17' C29' C32' 7.9(3) . . . . ?
C18' C17' C29' C32' -172.1(2) . . . . ?
C16' C17' C29' C30' 125.5(3) . . . . ?
C18' C17' C29' C30' -54.5(3) . . . . ?
C16' C17' C29' C31' -114.1(3) . . . . ?
C18' C17' C29' C31' 65.9(3) . . . . ?
C18 C19 C33 C35 118.0(2) . . . . ?
C20 C19 C33 C35 -60.8(3) . . . . ?
C18 C19 C33 C34 -0.5(3) . . . . ?
C20 C19 C33 C34 -179.4(2) . . . . ?
C18 C19 C33 C36 -120.7(2) . . . . ?
C20 C19 C33 C36 60.5(3) . . . . ?
C18' C19' C33' C34' -0.2(3) . . . . ?
C20' C19' C33' C34' 179.4(2) . . . . ?
C18' C19' C33' C35' 118.8(3) . . . . ?
C20' C19' C33' C35' -61.7(3) . . . . ?
C18' C19' C33' C36' -120.4(3) . . . . ?
C20' C19' C33' C36' 59.1(3) . . . . ?
O2' Zn1 O3 C2XB 27.7(2) . . . . ?
O1 Zn1 O3 C2XB -72.6(2) . . . . ?
O2 Zn1 O3 C2XB 21.4(2) . . . . ?
N1 Zn1 O3 C2XB -164.7(2) . . . . ?
N2 Zn1 O3 C2XB 115.0(2) . . . . ?
O2' Zn1 O3 C2Y 136.04(15) . . . . ?
O1 Zn1 O3 C2Y 35.74(14) . . . . ?
O2 Zn1 O3 C2Y 129.69(14) . . . . ?
N1 Zn1 O3 C2Y -56.42(14) . . . . ?
N2 Zn1 O3 C2Y -136.63(14) . . . . ?
O2' Zn1 O3 C2XA 31.0(2) . . . . ?
O1 Zn1 O3 C2XA -69.29(19) . . . . ?
O2 Zn1 O3 C2XA 24.7(2) . . . . ?
N1 Zn1 O3 C2XA -161.44(19) . . . . ?
N2 Zn1 O3 C2XA 118.35(19) . . . . ?
O2' Zn1 O3 C1Y 55.5(2) . . . . ?
O1 Zn1 O3 C1Y -44.8(2) . . . . ?
O2 Zn1 O3 C1Y 49.1(2) . . . . ?
N1 Zn1 O3 C1Y -137.0(2) . . . . ?
N2 Zn1 O3 C1Y 142.8(2) . . . . ?
O2' Zn1 O3 C1X 93.36(16) . . . . ?
O1 Zn1 O3 C1X -6.94(15) . . . . ?
O2 Zn1 O3 C1X 87.01(16) . . . . ?
N1 Zn1 O3 C1X -99.09(15) . . . . ?
N2 Zn1 O3 C1X -179.30(15) . . . . ?
C2XB O3 C1X C2XA 13.9(3) . . . . ?
C2Y O3 C1X C2XA 126.2(3) . . . . ?
C1Y O3 C1X C2XA 9.2(4) . . . . ?
Zn1 O3 C1X C2XA -106.7(2) . . . . ?
O3 C1X C2XA C3XA -99.3(6) . . . . ?
C2XB O3 C2XA C1X -90.4(10) . . . . ?
C2Y O3 C2XA C1X -30.90(19) . . . . ?
C1Y O3 C2XA C1X -13.7(7) . . . . ?
Zn1 O3 C2XA C1X 102.7(2) . . . . ?
C2XB O3 C2XA C3XA 34.4(9) . . . . ?
C2Y O3 C2XA C3XA 93.9(3) . . . . ?
C1Y O3 C2XA C3XA 111.1(8) . . . . ?
C1X O3 C2XA C3XA 124.8(4) . . . . ?
Zn1 O3 C2XA C3XA -132.5(2) . . . . ?
C1X C2XA C3XA C4XA 144.5(5) . . . . ?
O3 C2XA C3XA C4XA 68.5(5) . . . . ?
C2XA C3XA C4XA C5XA -117.0(6) . . . . ?
C3XA C4XA C5XA C6XA -134.2(5) . . . . ?
C2Y O3 C2XB C3XB 77.5(3) . . . . ?
C2XA O3 C2XB C3XB -163.8(11) . . . . ?
C1Y O3 C2XB C3XB 121.3(8) . . . . ?
C1X O3 C2XB C3XB 114.4(4) . . . . ?
Zn1 O3 C2XB C3XB -149.0(2) . . . . ?
O3 C2XB C3XB C4XB 76.0(4) . . . . ?
C2XB C3XB C4XB C5XB 82.1(6) . . . . ?
C3XB C4XB C5XB C6XB 167.2(4) . . . . ?
C2XB O3 C1Y C2Y -129.8(8) . . . . ?
C2XA O3 C1Y C2Y -160.5(8) . . . . ?
C1X O3 C1Y C2Y 39.9(3) . . . . ?
Zn1 O3 C1Y C2Y 123.27(19) . . . . ?
C2XB O3 C2Y C1Y 17.6(3) . . . . ?
C2XA O3 C2Y C1Y 7.4(3) . . . . ?
C1X O3 C2Y C1Y -34.8(3) . . . . ?
Zn1 O3 C2Y C1Y -112.3(3) . . . . ?
C2XB O3 C2Y C3Y -87.9(3) . . . . ?
C2XA O3 C2Y C3Y -98.1(3) . . . . ?
C1Y O3 C2Y C3Y -105.5(3) . . . . ?
C1X O3 C2Y C3Y -140.3(3) . . . . ?
Zn1 O3 C2Y C3Y 142.25(15) . . . . ?
O3 C1Y C2Y C3Y 108.3(3) . . . . ?
O3 C2Y C3Y C4Y -85.1(3) . . . . ?
C1Y C2Y C3Y C4Y -153.8(3) . . . . ?
C2Y C3Y C4Y C5Y 83.6(3) . . . . ?
C3Y C4Y C5Y C6Y 168.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        35.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.635
_refine_diff_density_min         -1.123
_refine_diff_density_rms         0.209

# Attachment 'CCDC_760548_-_revised.cif'

data_awk560rt_0m
_database_code_depnum_ccdc_archive 'CCDC 760548'
#TrackingRef 'CCDC_760548_-_revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H56 N2 O3 Zn'
_chemical_formula_weight         702.26

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0200(12)
_cell_length_b                   12.9735(13)
_cell_length_c                   13.1293(14)
_cell_angle_alpha                91.604(6)
_cell_angle_beta                 98.646(6)
_cell_angle_gamma                103.732(6)
_cell_volume                     1962.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      29.92

_exptl_crystal_description       Block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
;
SADABS Version 2008/1 Bruker-Nonius
Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
;
It should be noted that the esd's of the cell dimensions are probably too low;
they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            46077
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         34.04
_reflns_number_total             15605
_reflns_number_gt                10104
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1116P)^2^+0.2875P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15605
_refine_ls_number_parameters     474
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.2016
_refine_ls_wR_factor_gt          0.1801
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.71522(2) 0.560059(16) 0.651272(16) 0.04548(9) Uani 1 1 d . . .
N1 N 0.70429(15) 0.65092(13) 0.52441(13) 0.0448(3) Uani 1 1 d . . .
O1 O 0.72894(15) 0.68530(11) 0.74239(12) 0.0559(4) Uani 1 1 d . . .
C1 C 0.76643(18) 0.78511(15) 0.72557(16) 0.0464(4) Uani 1 1 d . . .
N2 N 0.63043(14) 0.44494(12) 0.53480(12) 0.0431(3) Uani 1 1 d . . .
O2 O 0.70248(16) 0.45584(12) 0.75377(12) 0.0581(4) Uani 1 1 d . . .
C2 C 0.79894(18) 0.86407(16) 0.81061(17) 0.0502(4) Uani 1 1 d . . .
O3 O 0.89994(15) 0.57973(17) 0.65057(16) 0.0697(5) Uani 1 1 d . . .
C3 C 0.8455(2) 0.96837(17) 0.79033(19) 0.0556(5) Uani 1 1 d . . .
H3 H 0.8686 1.0186 0.8461 0.067 Uiso 1 1 calc R . .
C4 C 0.8604(2) 1.00401(16) 0.69230(19) 0.0554(5) Uani 1 1 d . A .
C5 C 0.8238(2) 0.92950(17) 0.61137(18) 0.0553(5) Uani 1 1 d . . .
H5 H 0.8295 0.9509 0.5449 0.066 Uiso 1 1 calc R . .
C6 C 0.77730(19) 0.82065(15) 0.62478(17) 0.0489(4) Uani 1 1 d . . .
C7 C 0.74044(19) 0.75313(16) 0.53110(16) 0.0496(4) Uani 1 1 d . . .
H7 H 0.7429 0.7864 0.4694 0.059 Uiso 1 1 calc R . .
C8 C 0.7850(2) 0.8319(2) 0.92089(19) 0.0611(5) Uani 1 1 d . . .
C9 C 0.8650(3) 0.7605(3) 0.9577(2) 0.0830(8) Uani 1 1 d . . .
H9A H 0.8468 0.6978 0.9118 0.124 Uiso 1 1 calc R . .
H9B H 0.8545 0.7407 1.0261 0.124 Uiso 1 1 calc R . .
H9C H 0.9442 0.7982 0.9583 0.124 Uiso 1 1 calc R . .
C10 C 0.6578(3) 0.7724(3) 0.9244(2) 0.0806(8) Uani 1 1 d . . .
H10A H 0.6356 0.7117 0.8756 0.121 Uiso 1 1 calc R . .
H10B H 0.6079 0.8192 0.9071 0.121 Uiso 1 1 calc R . .
H10C H 0.6513 0.7494 0.9925 0.121 Uiso 1 1 calc R . .
C11 C 0.8147(3) 0.9295(3) 0.9985(2) 0.0866(10) Uani 1 1 d . . .
H11A H 0.7977 0.9070 1.0648 0.130 Uiso 1 1 calc R . .
H11B H 0.7691 0.9783 0.9748 0.130 Uiso 1 1 calc R . .
H11C H 0.8956 0.9640 1.0044 0.130 Uiso 1 1 calc R . .
C12 C 0.9138(2) 1.11995(17) 0.6763(2) 0.0655(6) Uani 1 1 d D . .
C13 C 0.8719(8) 1.1935(5) 0.7478(6) 0.0938(19) Uani 0.35 1 d PD A 1
H13A H 0.8884 1.1755 0.8180 0.141 Uiso 0.35 1 calc PR A 1
H13B H 0.7898 1.1849 0.7285 0.141 Uiso 0.35 1 calc PR A 1
H13C H 0.9114 1.2661 0.7416 0.141 Uiso 0.35 1 calc PR A 1
C14 C 1.0452(3) 1.1419(6) 0.7146(8) 0.0938(19) Uani 0.35 1 d PD A 1
H14A H 1.0798 1.1050 0.6687 0.141 Uiso 0.35 1 calc PR A 1
H14B H 1.0585 1.1176 0.7827 0.141 Uiso 0.35 1 calc PR A 1
H14C H 1.0792 1.2169 0.7163 0.141 Uiso 0.35 1 calc PR A 1
C15 C 0.8935(8) 1.1535(6) 0.5650(3) 0.0938(19) Uani 0.35 1 d PD A 1
H15A H 0.9233 1.2300 0.5602 0.141 Uiso 0.35 1 d PR A 1
H15B H 0.8088 1.1347 0.5461 0.141 Uiso 0.35 1 d PR A 1
H15C H 0.9271 1.1143 0.5178 0.141 Uiso 0.35 1 d PR A 1
C13' C 0.8200(5) 1.1836(6) 0.6627(10) 0.106(2) Uani 0.35 1 d PD A 2
H13D H 0.8540 1.2550 0.6474 0.159 Uiso 0.35 1 calc PR A 2
H13E H 0.7879 1.1849 0.7253 0.159 Uiso 0.35 1 calc PR A 2
H13F H 0.7596 1.1504 0.6070 0.159 Uiso 0.35 1 calc PR A 2
C14' C 0.9618(10) 1.1300(7) 0.5735(5) 0.106(2) Uani 0.35 1 d PD A 2
H14D H 0.9980 1.2053 0.5682 0.159 Uiso 0.35 1 d PR A 2
H14E H 0.8980 1.1054 0.5158 0.159 Uiso 0.35 1 d PR A 2
H14F H 1.0197 1.0883 0.5713 0.159 Uiso 0.35 1 d PR A 2
C15' C 1.0116(7) 1.1765(6) 0.7637(6) 0.106(2) Uani 0.35 1 d PD A 2
H15D H 1.0715 1.1384 0.7722 0.159 Uiso 0.35 1 calc PR A 2
H15E H 0.9808 1.1786 0.8269 0.159 Uiso 0.35 1 calc PR A 2
H15F H 1.0435 1.2477 0.7465 0.159 Uiso 0.35 1 calc PR A 2
C13" C 0.8289(8) 1.1580(7) 0.5948(8) 0.100(2) Uani 0.30 1 d PD A 3
H13G H 0.8576 1.2343 0.5875 0.150 Uiso 0.30 1 d PR A 3
H13H H 0.7564 1.1456 0.6232 0.150 Uiso 0.30 1 d PR A 3
H13I H 0.8148 1.1195 0.5270 0.150 Uiso 0.30 1 d PR A 3
C14" C 1.0269(7) 1.1389(7) 0.6304(10) 0.100(2) Uani 0.30 1 d PD A 3
H14G H 1.0106 1.1011 0.5622 0.150 Uiso 0.30 1 d PR A 3
H14H H 1.0829 1.1105 0.6762 0.150 Uiso 0.30 1 d PR A 3
H14I H 1.0591 1.2148 0.6240 0.150 Uiso 0.30 1 d PR A 3
C15" C 0.9350(11) 1.1916(6) 0.7763(5) 0.100(2) Uani 0.30 1 d PD A 3
H15G H 0.9961 1.1754 0.8243 0.150 Uiso 0.30 1 calc PR A 3
H15H H 0.8652 1.1792 0.8062 0.150 Uiso 0.30 1 calc PR A 3
H15I H 0.9569 1.2648 0.7608 0.150 Uiso 0.30 1 calc PR A 3
C16 C 0.66483(16) 0.59201(15) 0.42799(14) 0.0425(3) Uani 1 1 d . . .
C17 C 0.6645(2) 0.63466(18) 0.33165(17) 0.0550(5) Uani 1 1 d . . .
H17 H 0.6947 0.7071 0.3273 0.066 Uiso 1 1 calc R . .
C18 C 0.6196(2) 0.5696(2) 0.24264(18) 0.0623(6) Uani 1 1 d . . .
H18 H 0.6205 0.5982 0.1785 0.075 Uiso 1 1 calc R . .
C19 C 0.5735(2) 0.4627(2) 0.24840(18) 0.0657(6) Uani 1 1 d . . .
H19 H 0.5416 0.4198 0.1882 0.079 Uiso 1 1 calc R . .
C20 C 0.5742(2) 0.41856(19) 0.34302(18) 0.0586(5) Uani 1 1 d . . .
H20 H 0.5434 0.3460 0.3458 0.070 Uiso 1 1 calc R . .
C21 C 0.62063(16) 0.48176(15) 0.43453(15) 0.0429(4) Uani 1 1 d . . .
C22 C 0.58658(17) 0.34665(15) 0.55208(16) 0.0460(4) Uani 1 1 d . . .
H22 H 0.5493 0.3013 0.4946 0.055 Uiso 1 1 calc R . .
C23 C 0.58955(17) 0.30073(15) 0.65002(16) 0.0458(4) Uani 1 1 d . . .
C24 C 0.5278(2) 0.19288(16) 0.64719(19) 0.0538(5) Uani 1 1 d . . .
H24 H 0.4921 0.1578 0.5837 0.065 Uiso 1 1 calc R . .
C25 C 0.5189(2) 0.13844(17) 0.7344(2) 0.0562(5) Uani 1 1 d . B .
C26 C 0.5763(2) 0.19461(18) 0.82905(19) 0.0579(5) Uani 1 1 d . . .
H26 H 0.5712 0.1586 0.8891 0.069 Uiso 1 1 calc R . .
C27 C 0.63932(19) 0.29911(17) 0.83811(17) 0.0518(4) Uani 1 1 d . . .
C28 C 0.64645(18) 0.35612(15) 0.74644(16) 0.0471(4) Uani 1 1 d . . .
C29 C 0.4481(2) 0.02255(18) 0.7314(2) 0.0698(7) Uani 1 1 d D . .
C30 C 0.3199(3) 0.0247(5) 0.7008(7) 0.1033(16) Uani 0.50 1 d PD B 1
H30A H 0.3096 0.0558 0.6356 0.155 Uiso 0.50 1 calc PR B 1
H30B H 0.2981 0.0663 0.7526 0.155 Uiso 0.50 1 calc PR B 1
H30C H 0.2721 -0.0465 0.6951 0.155 Uiso 0.50 1 calc PR B 1
C31 C 0.4811(7) -0.0508(4) 0.6531(5) 0.1033(16) Uani 0.50 1 d PD B 1
H31A H 0.4424 -0.1233 0.6604 0.155 Uiso 0.50 1 calc PR B 1
H31B H 0.5636 -0.0430 0.6657 0.155 Uiso 0.50 1 calc PR B 1
H31C H 0.4581 -0.0318 0.5843 0.155 Uiso 0.50 1 calc PR B 1
C32 C 0.4638(7) -0.0219(5) 0.8387(3) 0.1033(16) Uani 0.50 1 d PD B 1
H32A H 0.4171 -0.0934 0.8356 0.155 Uiso 0.50 1 calc PR B 1
H32B H 0.4400 0.0215 0.8876 0.155 Uiso 0.50 1 calc PR B 1
H32C H 0.5439 -0.0215 0.8599 0.155 Uiso 0.50 1 calc PR B 1
C30' C 0.5257(9) -0.0431(8) 0.7893(10) 0.100(3) Uani 0.25 1 d PD B 2
H30D H 0.4834 -0.1161 0.7863 0.150 Uiso 0.25 1 calc PR B 2
H30E H 0.5484 -0.0160 0.8601 0.150 Uiso 0.25 1 calc PR B 2
H30F H 0.5936 -0.0380 0.7577 0.150 Uiso 0.25 1 calc PR B 2
C31' C 0.4051(13) -0.0256(9) 0.6197(4) 0.100(3) Uani 0.25 1 d PD B 2
H31D H 0.4563 -0.0570 0.5839 0.150 Uiso 0.25 1 d PR B 2
H31E H 0.3846 0.0326 0.5810 0.150 Uiso 0.25 1 d PR B 2
H31F H 0.3344 -0.0801 0.6247 0.150 Uiso 0.25 1 d PR B 2
C32' C 0.3411(9) 0.0152(10) 0.7858(10) 0.100(3) Uani 0.25 1 d PD B 2
H32D H 0.3020 0.0687 0.7622 0.150 Uiso 0.25 1 calc PR B 2
H32E H 0.3659 0.0262 0.8591 0.150 Uiso 0.25 1 calc PR B 2
H32F H 0.2891 -0.0538 0.7698 0.150 Uiso 0.25 1 calc PR B 2
C30" C 0.3372(6) 0.0012(9) 0.6501(7) 0.085(2) Uani 0.25 1 d PD B 3
H30G H 0.3147 -0.0728 0.6270 0.128 Uiso 0.25 1 calc PR B 3
H30H H 0.3519 0.0434 0.5924 0.128 Uiso 0.25 1 calc PR B 3
H30I H 0.2760 0.0197 0.6801 0.128 Uiso 0.25 1 calc PR B 3
C31" C 0.4164(11) -0.0142(9) 0.8361(5) 0.085(2) Uani 0.25 1 d PD B 3
H31G H 0.3699 0.0290 0.8606 0.128 Uiso 0.25 1 calc PR B 3
H31H H 0.4862 -0.0071 0.8851 0.128 Uiso 0.25 1 calc PR B 3
H31I H 0.3735 -0.0872 0.8280 0.128 Uiso 0.25 1 calc PR B 3
C32" C 0.5295(8) -0.0425(7) 0.6971(9) 0.085(2) Uani 0.25 1 d PD B 3
H32G H 0.4762 -0.1132 0.6911 0.128 Uiso 0.25 1 d PR B 3
H32H H 0.6098 -0.0495 0.7090 0.128 Uiso 0.25 1 d PR B 3
H32I H 0.5158 -0.0069 0.6332 0.128 Uiso 0.25 1 d PR B 3
C33 C 0.6996(3) 0.3547(2) 0.94374(19) 0.0635(6) Uani 1 1 d . . .
C34 C 0.6837(4) 0.2786(3) 1.0317(2) 0.0946(11) Uani 1 1 d . . .
H34A H 0.7229 0.3158 1.0962 0.142 Uiso 1 1 calc R . .
H34B H 0.7159 0.2194 1.0189 0.142 Uiso 1 1 calc R . .
H34C H 0.6026 0.2533 1.0347 0.142 Uiso 1 1 calc R . .
C35 C 0.8305(2) 0.3962(3) 0.9445(3) 0.0836(8) Uani 1 1 d D . .
H35A H 0.8433 0.4491 0.8951 0.125 Uiso 1 1 calc R . .
H35B H 0.8627 0.3383 0.9268 0.125 Uiso 1 1 calc R . .
H35C H 0.8674 0.4270 1.0121 0.125 Uiso 1 1 calc R . .
C36 C 0.6472(3) 0.4462(3) 0.9690(2) 0.0839(9) Uani 1 1 d D . .
H36A H 0.5668 0.4189 0.9743 0.126 Uiso 1 1 calc R . .
H36B H 0.6536 0.4949 0.9153 0.126 Uiso 1 1 calc R . .
H36C H 0.6879 0.4825 1.0335 0.126 Uiso 1 1 calc R . .
C37 C 0.9836(4) 0.6352(5) 0.7379(4) 0.1208(9) Uani 1 1 d . . .
H37 H 0.9534 0.6419 0.8024 0.145 Uiso 1 1 calc R . .
C38 C 1.0720(4) 0.7309(4) 0.7132(4) 0.1208(9) Uani 1 1 d . . .
H38A H 1.1062 0.7747 0.7765 0.145 Uiso 1 1 calc R . .
H38B H 1.0328 0.7728 0.6669 0.145 Uiso 1 1 calc R . .
C39 C 1.1700(4) 0.7022(5) 0.6629(4) 0.1208(9) Uani 1 1 d . . .
H39A H 1.2053 0.7614 0.6255 0.145 Uiso 1 1 calc R . .
H39B H 1.2294 0.6896 0.7164 0.145 Uiso 1 1 calc R . .
C40 C 1.1268(5) 0.6102(6) 0.5941(5) 0.153(2) Uani 1 1 d . . .
H40A H 1.1889 0.5981 0.5596 0.184 Uiso 1 1 calc R . .
H40B H 1.0662 0.6227 0.5418 0.184 Uiso 1 1 calc R . .
C41 C 1.0791(5) 0.5128(5) 0.6469(5) 0.1350(19) Uani 1 1 d . . .
H41A H 1.1404 0.4969 0.6962 0.162 Uiso 1 1 calc R . .
H41B H 1.0496 0.4528 0.5964 0.162 Uiso 1 1 calc R . .
C42 C 0.9824(3) 0.5295(3) 0.7024(4) 0.1029(13) Uani 1 1 d . . .
H42 H 0.9524 0.4730 0.7462 0.124 Uiso 1 1 calc R . .

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 0.05287(15) 0.03897(12) 0.04148(13) 0.00148(8) 0.00473(9) 0.00706(9)
N1 0.0507(8) 0.0428(7) 0.0400(8) -0.0005(6) 0.0043(6) 0.0119(6)
O1 0.0770(10) 0.0409(7) 0.0465(8) -0.0004(5) 0.0132(7) 0.0061(6)
C1 0.0492(10) 0.0414(8) 0.0478(10) -0.0010(7) 0.0063(8) 0.0108(7)
N2 0.0439(8) 0.0428(7) 0.0418(8) -0.0002(6) 0.0073(6) 0.0092(6)
O2 0.0771(10) 0.0450(7) 0.0445(8) 0.0042(6) 0.0059(7) 0.0023(7)
C2 0.0509(10) 0.0474(9) 0.0503(11) -0.0047(8) 0.0089(8) 0.0088(8)
O3 0.0497(9) 0.0825(12) 0.0744(12) 0.0045(9) 0.0085(8) 0.0122(8)
C3 0.0581(12) 0.0455(10) 0.0591(12) -0.0098(8) 0.0086(9) 0.0066(8)
C4 0.0582(12) 0.0395(9) 0.0652(13) -0.0004(8) 0.0042(10) 0.0095(8)
C5 0.0659(13) 0.0438(9) 0.0531(11) 0.0048(8) 0.0035(9) 0.0107(9)
C6 0.0564(11) 0.0396(8) 0.0490(10) 0.0012(7) 0.0042(8) 0.0111(7)
C7 0.0600(11) 0.0432(9) 0.0441(10) 0.0045(7) 0.0042(8) 0.0124(8)
C8 0.0693(14) 0.0594(12) 0.0502(12) -0.0087(9) 0.0144(10) 0.0056(10)
C9 0.102(2) 0.095(2) 0.0522(14) 0.0041(14) 0.0063(14) 0.0292(18)
C10 0.0833(19) 0.0809(18) 0.0726(18) -0.0037(14) 0.0329(15) -0.0015(14)
C11 0.112(3) 0.0760(18) 0.0629(16) -0.0200(13) 0.0272(16) 0.0003(16)
C12 0.0742(15) 0.0426(10) 0.0745(16) 0.0014(10) 0.0089(12) 0.0062(10)
C13 0.081(4) 0.051(2) 0.148(6) 0.014(3) 0.023(4) 0.009(2)
C14 0.081(4) 0.051(2) 0.148(6) 0.014(3) 0.023(4) 0.009(2)
C15 0.081(4) 0.051(2) 0.148(6) 0.014(3) 0.023(4) 0.009(2)
C13' 0.100(4) 0.049(2) 0.158(7) 0.014(3) 0.012(4) 0.000(3)
C14' 0.100(4) 0.049(2) 0.158(7) 0.014(3) 0.012(4) 0.000(3)
C15' 0.100(4) 0.049(2) 0.158(7) 0.014(3) 0.012(4) 0.000(3)
C13" 0.094(5) 0.049(3) 0.145(7) 0.018(3) 0.007(5) 0.000(3)
C14" 0.094(5) 0.049(3) 0.145(7) 0.018(3) 0.007(5) 0.000(3)
C15" 0.094(5) 0.049(3) 0.145(7) 0.018(3) 0.007(5) 0.000(3)
C16 0.0429(8) 0.0466(9) 0.0385(8) 0.0001(6) 0.0043(7) 0.0138(7)
C17 0.0662(13) 0.0536(11) 0.0454(10) 0.0045(8) 0.0045(9) 0.0176(9)
C18 0.0767(15) 0.0697(14) 0.0397(10) 0.0032(9) 0.0011(10) 0.0219(12)
C19 0.0768(16) 0.0727(15) 0.0401(11) -0.0069(10) -0.0031(10) 0.0129(12)
C20 0.0662(13) 0.0530(11) 0.0477(11) -0.0052(8) 0.0003(9) 0.0039(10)
C21 0.0406(8) 0.0463(9) 0.0412(9) -0.0022(7) 0.0047(7) 0.0113(7)
C22 0.0464(9) 0.0425(8) 0.0473(10) -0.0024(7) 0.0076(7) 0.0082(7)
C23 0.0466(9) 0.0404(8) 0.0511(10) 0.0029(7) 0.0117(8) 0.0098(7)
C24 0.0539(11) 0.0427(9) 0.0619(12) 0.0030(8) 0.0086(9) 0.0067(8)
C25 0.0516(11) 0.0440(9) 0.0722(14) 0.0098(9) 0.0128(10) 0.0079(8)
C26 0.0606(12) 0.0538(11) 0.0608(13) 0.0186(9) 0.0141(10) 0.0129(9)
C27 0.0560(11) 0.0500(10) 0.0504(11) 0.0087(8) 0.0101(9) 0.0130(8)
C28 0.0511(10) 0.0429(9) 0.0497(10) 0.0051(7) 0.0131(8) 0.0129(7)
C29 0.0698(15) 0.0464(11) 0.0868(19) 0.0167(11) 0.0077(13) 0.0036(10)
C30 0.098(3) 0.057(2) 0.145(4) 0.018(2) 0.022(3) -0.004(2)
C31 0.098(3) 0.057(2) 0.145(4) 0.018(2) 0.022(3) -0.004(2)
C32 0.098(3) 0.057(2) 0.145(4) 0.018(2) 0.022(3) -0.004(2)
C30' 0.113(7) 0.056(4) 0.115(7) 0.015(4) 0.011(5) -0.006(4)
C31' 0.113(7) 0.056(4) 0.115(7) 0.015(4) 0.011(5) -0.006(4)
C32' 0.113(7) 0.056(4) 0.115(7) 0.015(4) 0.011(5) -0.006(4)
C30" 0.078(5) 0.051(3) 0.121(7) 0.005(4) 0.025(4) 0.000(3)
C31" 0.078(5) 0.051(3) 0.121(7) 0.005(4) 0.025(4) 0.000(3)
C32" 0.078(5) 0.051(3) 0.121(7) 0.005(4) 0.025(4) 0.000(3)
C33 0.0787(16) 0.0629(13) 0.0463(11) 0.0106(9) 0.0077(10) 0.0129(11)
C34 0.122(3) 0.095(2) 0.0557(16) 0.0271(15) 0.0048(17) 0.008(2)
C35 0.0758(18) 0.096(2) 0.0673(17) 0.0083(15) -0.0042(14) 0.0081(16)
C36 0.118(3) 0.087(2) 0.0518(14) -0.0035(13) 0.0129(15) 0.0361(19)
C37 0.0781(14) 0.155(3) 0.116(2) -0.0105(18) -0.0032(13) 0.0174(14)
C38 0.0781(14) 0.155(3) 0.116(2) -0.0105(18) -0.0032(13) 0.0174(14)
C39 0.0781(14) 0.155(3) 0.116(2) -0.0105(18) -0.0032(13) 0.0174(14)
C40 0.099(3) 0.230(7) 0.164(5) 0.047(5) 0.067(4) 0.072(4)
C41 0.117(4) 0.141(4) 0.164(5) -0.015(4) 0.016(3) 0.072(3)
C42 0.081(2) 0.094(2) 0.136(3) 0.054(2) 0.014(2) 0.0220(18)

_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 O2 1.9308(16) . ?
Zn1 O1 1.9501(15) . ?
Zn1 N2 2.0709(16) . ?
Zn1 N1 2.0734(17) . ?
Zn1 O3 2.1754(18) . ?
N1 C7 1.290(3) . ?
N1 C16 1.416(2) . ?
O1 C1 1.303(2) . ?
C1 C6 1.428(3) . ?
C1 C2 1.436(3) . ?
N2 C22 1.299(2) . ?
N2 C21 1.411(3) . ?
O2 C28 1.302(2) . ?
C2 C3 1.386(3) . ?
C2 C8 1.540(3) . ?
O3 C42 1.414(4) . ?
O3 C37 1.451(5) . ?
C3 C4 1.402(3) . ?
C4 C5 1.363(3) . ?
C4 C12 1.523(3) . ?
C5 C6 1.416(3) . ?
C6 C7 1.438(3) . ?
C8 C9 1.525(4) . ?
C8 C11 1.540(3) . ?
C8 C10 1.548(4) . ?
C12 C15 1.5371(10) . ?
C12 C14" 1.5380(10) . ?
C12 C14 1.5382(10) . ?
C12 C13 1.5384(10) . ?
C12 C15" 1.5396(10) . ?
C12 C13" 1.5399(10) . ?
C12 C13' 1.5407(10) . ?
C12 C15' 1.5410(10) . ?
C12 C14' 1.5425(10) . ?
C16 C17 1.395(3) . ?
C16 C21 1.413(3) . ?
C17 C18 1.382(3) . ?
C18 C19 1.374(4) . ?
C19 C20 1.382(3) . ?
C20 C21 1.398(3) . ?
C22 C23 1.431(3) . ?
C23 C24 1.416(3) . ?
C23 C28 1.429(3) . ?
C24 C25 1.366(3) . ?
C25 C26 1.416(4) . ?
C25 C29 1.538(3) . ?
C26 C27 1.379(3) . ?
C27 C28 1.433(3) . ?
C27 C33 1.537(3) . ?
C29 C31 1.5381(10) . ?
C29 C30 1.5403(10) . ?
C29 C31" 1.5403(10) . ?
C29 C30" 1.5404(10) . ?
C29 C32 1.5405(7) . ?
C29 C30' 1.5406(10) . ?
C29 C32" 1.5407(10) . ?
C29 C31' 1.5410(10) . ?
C29 C32' 1.548(7) . ?
C33 C36 1.520(4) . ?
C33 C35 1.537(4) . ?
C33 C34 1.545(4) . ?
C37 C42 1.432(6) . ?
C37 C38 1.508(7) . ?
C38 C39 1.547(6) . ?
C39 C40 1.420(8) . ?
C40 C41 1.493(8) . ?
C41 C42 1.514(6) . ?

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
O2 Zn1 O1 97.97(7) . . ?
O2 Zn1 N2 91.36(7) . . ?
O1 Zn1 N2 154.07(8) . . ?
O2 Zn1 N1 169.30(7) . . ?
O1 Zn1 N1 89.90(6) . . ?
N2 Zn1 N1 78.52(6) . . ?
O2 Zn1 O3 95.94(8) . . ?
O1 Zn1 O3 96.82(8) . . ?
N2 Zn1 O3 106.26(7) . . ?
N1 Zn1 O3 90.27(7) . . ?
C7 N1 C16 121.89(17) . . ?
C7 N1 Zn1 122.81(14) . . ?
C16 N1 Zn1 115.01(12) . . ?
C1 O1 Zn1 128.48(13) . . ?
O1 C1 C6 122.65(18) . . ?
O1 C1 C2 119.78(18) . . ?
C6 C1 C2 117.57(18) . . ?
C22 N2 C21 122.02(17) . . ?
C22 N2 Zn1 123.05(14) . . ?
C21 N2 Zn1 114.90(12) . . ?
C28 O2 Zn1 130.66(14) . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 C8 121.69(19) . . ?
C1 C2 C8 120.34(18) . . ?
C42 O3 C37 60.0(3) . . ?
C42 O3 Zn1 132.6(2) . . ?
C37 O3 Zn1 120.0(2) . . ?
C2 C3 C4 125.1(2) . . ?
C5 C4 C3 116.5(2) . . ?
C5 C4 C12 121.4(2) . . ?
C3 C4 C12 122.1(2) . . ?
C4 C5 C6 122.4(2) . . ?
C5 C6 C1 120.34(19) . . ?
C5 C6 C7 115.21(19) . . ?
C1 C6 C7 124.43(18) . . ?
N1 C7 C6 126.31(19) . . ?
C9 C8 C2 110.7(2) . . ?
C9 C8 C11 107.6(3) . . ?
C2 C8 C11 111.8(2) . . ?
C9 C8 C10 109.2(3) . . ?
C2 C8 C10 110.3(2) . . ?
C11 C8 C10 107.1(2) . . ?
C4 C12 C15 115.9(3) . . ?
C4 C12 C14" 114.6(4) . . ?
C15 C12 C14" 69.6(5) . . ?
C4 C12 C14 107.7(3) . . ?
C15 C12 C14 109.05(19) . . ?
C14" C12 C14 41.6(5) . . ?
C4 C12 C13 110.2(3) . . ?
C15 C12 C13 109.14(18) . . ?
C14" C12 C13 130.0(5) . . ?
C14 C12 C13 104.2(4) . . ?
C4 C12 C15" 112.2(4) . . ?
C15 C12 C15" 127.0(5) . . ?
C14" C12 C15" 108.94(19) . . ?
C14 C12 C15" 75.1(5) . . ?
C13 C12 C15" 30.1(4) . . ?
C4 C12 C13" 107.9(4) . . ?
C15 C12 C13" 35.3(4) . . ?
C14" C12 C13" 104.1(4) . . ?
C14 C12 C13" 139.1(5) . . ?
C13 C12 C13" 81.6(5) . . ?
C15" C12 C13" 108.69(19) . . ?
C4 C12 C13' 110.6(3) . . ?
C15 C12 C13' 69.2(4) . . ?
C14" C12 C13' 128.4(6) . . ?
C14 C12 C13' 137.6(4) . . ?
C13 C12 C13' 45.2(5) . . ?
C15" C12 C13' 74.2(4) . . ?
C13" C12 C13' 36.8(4) . . ?
C4 C12 C15' 114.4(3) . . ?
C15 C12 C15' 126.4(5) . . ?
C14" C12 C15' 73.9(5) . . ?
C14 C12 C15' 36.5(4) . . ?
C13 C12 C15' 68.3(4) . . ?
C15" C12 C15' 38.7(4) . . ?
C13" C12 C15' 134.2(5) . . ?
C13' C12 C15' 108.56(18) . . ?
C4 C12 C14' 110.7(3) . . ?
C15 C12 C14' 35.3(4) . . ?
C14" C12 C14' 37.1(4) . . ?
C14 C12 C14' 78.6(5) . . ?
C13 C12 C14' 135.7(5) . . ?
C15" C12 C14' 134.7(5) . . ?
C13" C12 C14' 70.5(6) . . ?
C13' C12 C14' 103.7(4) . . ?
C15' C12 C14' 108.37(19) . . ?
C17 C16 C21 119.92(18) . . ?
C17 C16 N1 125.38(18) . . ?
C21 C16 N1 114.68(16) . . ?
C18 C17 C16 120.1(2) . . ?
C19 C18 C17 120.3(2) . . ?
C18 C19 C20 120.5(2) . . ?
C19 C20 C21 120.7(2) . . ?
C20 C21 N2 125.68(18) . . ?
C20 C21 C16 118.38(19) . . ?
N2 C21 C16 115.92(16) . . ?
N2 C22 C23 127.00(18) . . ?
C24 C23 C28 119.97(19) . . ?
C24 C23 C22 115.09(19) . . ?
C28 C23 C22 124.92(17) . . ?
C25 C24 C23 122.4(2) . . ?
C24 C25 C26 116.8(2) . . ?
C24 C25 C29 122.2(2) . . ?
C26 C25 C29 121.0(2) . . ?
C27 C26 C25 124.3(2) . . ?
C26 C27 C28 118.5(2) . . ?
C26 C27 C33 121.3(2) . . ?
C28 C27 C33 120.17(19) . . ?
O2 C28 C23 122.55(18) . . ?
O2 C28 C27 119.40(19) . . ?
C23 C28 C27 118.04(18) . . ?
C25 C29 C31 112.6(3) . . ?
C25 C29 C30 106.2(3) . . ?
C31 C29 C30 109.8(3) . . ?
C25 C29 C31" 114.6(5) . . ?
C31 C29 C31" 122.4(6) . . ?
C30 C29 C31" 86.6(4) . . ?
C25 C29 C30" 111.6(4) . . ?
C31 C29 C30" 80.8(4) . . ?
C30 C29 C30" 30.1(5) . . ?
C31" C29 C30" 109.5(4) . . ?
C25 C29 C32 110.8(3) . . ?
C31 C29 C32 108.78(18) . . ?
C30 C29 C32 108.52(17) . . ?
C31" C29 C32 22.3(5) . . ?
C30" C29 C32 128.0(5) . . ?
C25 C29 C30' 108.5(5) . . ?
C31 C29 C30' 70.7(5) . . ?
C30 C29 C30' 141.7(5) . . ?
C31" C29 C30' 64.6(6) . . ?
C30" C29 C30' 137.3(6) . . ?
C32 C29 C30' 43.1(5) . . ?
C25 C29 C32" 103.7(4) . . ?
C31 C29 C32" 27.9(4) . . ?
C30 C29 C32" 136.5(5) . . ?
C31" C29 C32" 108.59(18) . . ?
C30" C29 C32" 108.57(18) . . ?
C32 C29 C32" 89.0(5) . . ?
C30' C29 C32" 46.6(6) . . ?
C25 C29 C31' 111.6(5) . . ?
C31 C29 C31' 41.0(6) . . ?
C30 C29 C31' 71.2(5) . . ?
C31" C29 C31' 132.7(7) . . ?
C30" C29 C31' 41.1(6) . . ?
C32 C29 C31' 135.6(5) . . ?
C30' C29 C31' 109.4(4) . . ?
C32" C29 C31' 68.8(5) . . ?
C25 C29 C32' 110.8(5) . . ?
C31 C29 C32' 134.2(6) . . ?
C30 C29 C32' 42.7(5) . . ?
C31" C29 C32' 45.1(5) . . ?
C30" C29 C32' 70.3(5) . . ?
C32 C29 C32' 67.4(4) . . ?
C30' C29 C32' 108.3(4) . . ?
C32" C29 C32' 143.3(6) . . ?
C31' C29 C32' 108.2(4) . . ?
C36 C33 C35 109.9(2) . . ?
C36 C33 C27 110.2(2) . . ?
C35 C33 C27 110.6(2) . . ?
C36 C33 C34 106.7(3) . . ?
C35 C33 C34 107.6(3) . . ?
C27 C33 C34 111.9(2) . . ?
C42 C37 O3 58.7(3) . . ?
C42 C37 C38 121.9(4) . . ?
O3 C37 C38 115.6(4) . . ?
C37 C38 C39 113.5(5) . . ?
C40 C39 C38 111.2(4) . . ?
C39 C40 C41 113.0(5) . . ?
C40 C41 C42 110.3(4) . . ?
O3 C42 C37 61.3(2) . . ?
O3 C42 C41 118.1(4) . . ?
C37 C42 C41 118.8(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Zn1 N1 C7 158.0(3) . . . . ?
O1 Zn1 N1 C7 20.44(18) . . . . ?
N2 Zn1 N1 C7 177.07(18) . . . . ?
O3 Zn1 N1 C7 -76.38(18) . . . . ?
O2 Zn1 N1 C16 -28.1(4) . . . . ?
O1 Zn1 N1 C16 -165.60(14) . . . . ?
N2 Zn1 N1 C16 -8.97(13) . . . . ?
O3 Zn1 N1 C16 97.58(14) . . . . ?
O2 Zn1 O1 C1 162.65(19) . . . . ?
N2 Zn1 O1 C1 -87.3(2) . . . . ?
N1 Zn1 O1 C1 -24.62(19) . . . . ?
O3 Zn1 O1 C1 65.6(2) . . . . ?
Zn1 O1 C1 C6 16.3(3) . . . . ?
Zn1 O1 C1 C2 -163.50(16) . . . . ?
O2 Zn1 N2 C22 4.58(16) . . . . ?
O1 Zn1 N2 C22 -106.88(19) . . . . ?
N1 Zn1 N2 C22 -171.94(17) . . . . ?
O3 Zn1 N2 C22 101.17(16) . . . . ?
O2 Zn1 N2 C21 -177.15(13) . . . . ?
O1 Zn1 N2 C21 71.39(19) . . . . ?
N1 Zn1 N2 C21 6.33(13) . . . . ?
O3 Zn1 N2 C21 -80.56(14) . . . . ?
O1 Zn1 O2 C28 148.0(2) . . . . ?
N2 Zn1 O2 C28 -7.8(2) . . . . ?
N1 Zn1 O2 C28 10.9(5) . . . . ?
O3 Zn1 O2 C28 -114.3(2) . . . . ?
O1 C1 C2 C3 175.9(2) . . . . ?
C6 C1 C2 C3 -4.0(3) . . . . ?
O1 C1 C2 C8 -2.5(3) . . . . ?
C6 C1 C2 C8 177.6(2) . . . . ?
O2 Zn1 O3 C42 3.3(3) . . . . ?
O1 Zn1 O3 C42 102.0(3) . . . . ?
N2 Zn1 O3 C42 -89.9(3) . . . . ?
N1 Zn1 O3 C42 -168.0(3) . . . . ?
O2 Zn1 O3 C37 -72.0(3) . . . . ?
O1 Zn1 O3 C37 26.8(3) . . . . ?
N2 Zn1 O3 C37 -165.1(3) . . . . ?
N1 Zn1 O3 C37 116.8(3) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C8 C2 C3 C4 -179.6(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C12 -179.2(2) . . . . ?
C3 C4 C5 C6 -2.5(4) . . . . ?
C12 C4 C5 C6 177.9(2) . . . . ?
C4 C5 C6 C1 0.4(4) . . . . ?
C4 C5 C6 C7 178.6(2) . . . . ?
O1 C1 C6 C5 -177.0(2) . . . . ?
C2 C1 C6 C5 2.9(3) . . . . ?
O1 C1 C6 C7 5.0(3) . . . . ?
C2 C1 C6 C7 -175.1(2) . . . . ?
C16 N1 C7 C6 177.1(2) . . . . ?
Zn1 N1 C7 C6 -9.4(3) . . . . ?
C5 C6 C7 N1 174.1(2) . . . . ?
C1 C6 C7 N1 -7.8(4) . . . . ?
C3 C2 C8 C9 -113.3(3) . . . . ?
C1 C2 C8 C9 65.0(3) . . . . ?
C3 C2 C8 C11 6.7(4) . . . . ?
C1 C2 C8 C11 -175.0(2) . . . . ?
C3 C2 C8 C10 125.7(3) . . . . ?
C1 C2 C8 C10 -56.0(3) . . . . ?
C5 C4 C12 C15 16.3(5) . . . . ?
C3 C4 C12 C15 -163.2(4) . . . . ?
C5 C4 C12 C14" -62.0(6) . . . . ?
C3 C4 C12 C14" 118.5(6) . . . . ?
C5 C4 C12 C14 -106.1(5) . . . . ?
C3 C4 C12 C14 74.4(5) . . . . ?
C5 C4 C12 C13 140.8(5) . . . . ?
C3 C4 C12 C13 -38.7(5) . . . . ?
C5 C4 C12 C15" 173.1(5) . . . . ?
C3 C4 C12 C15" -6.4(6) . . . . ?
C5 C4 C12 C13" 53.5(6) . . . . ?
C3 C4 C12 C13" -126.1(6) . . . . ?
C5 C4 C12 C13' 92.4(6) . . . . ?
C3 C4 C12 C13' -87.1(6) . . . . ?
C5 C4 C12 C15' -144.6(5) . . . . ?
C3 C4 C12 C15' 35.8(5) . . . . ?
C5 C4 C12 C14' -21.9(6) . . . . ?
C3 C4 C12 C14' 158.6(5) . . . . ?
C7 N1 C16 C17 2.8(3) . . . . ?
Zn1 N1 C16 C17 -171.26(17) . . . . ?
C7 N1 C16 C21 -175.73(19) . . . . ?
Zn1 N1 C16 C21 10.2(2) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
N1 C16 C17 C18 -177.5(2) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 N2 -177.2(2) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C22 N2 C21 C20 -6.2(3) . . . . ?
Zn1 N2 C21 C20 175.56(18) . . . . ?
C22 N2 C21 C16 175.49(17) . . . . ?
Zn1 N2 C21 C16 -2.8(2) . . . . ?
C17 C16 C21 C20 -1.9(3) . . . . ?
N1 C16 C21 C20 176.67(19) . . . . ?
C17 C16 C21 N2 176.57(18) . . . . ?
N1 C16 C21 N2 -4.9(2) . . . . ?
C21 N2 C22 C23 -179.02(18) . . . . ?
Zn1 N2 C22 C23 -0.9(3) . . . . ?
N2 C22 C23 C24 175.87(19) . . . . ?
N2 C22 C23 C28 -2.6(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C22 C23 C24 C25 -177.8(2) . . . . ?
C23 C24 C25 C26 -1.0(3) . . . . ?
C23 C24 C25 C29 177.8(2) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C29 C25 C26 C27 -178.6(2) . . . . ?
C25 C26 C27 C28 1.0(3) . . . . ?
C25 C26 C27 C33 -179.9(2) . . . . ?
Zn1 O2 C28 C23 6.8(3) . . . . ?
Zn1 O2 C28 C27 -172.22(15) . . . . ?
C24 C23 C28 O2 -178.6(2) . . . . ?
C22 C23 C28 O2 -0.3(3) . . . . ?
C24 C23 C28 C27 0.4(3) . . . . ?
C22 C23 C28 C27 178.76(19) . . . . ?
C26 C27 C28 O2 177.9(2) . . . . ?
C33 C27 C28 O2 -1.3(3) . . . . ?
C26 C27 C28 C23 -1.2(3) . . . . ?
C33 C27 C28 C23 179.6(2) . . . . ?
C24 C25 C29 C31 52.0(4) . . . . ?
C26 C25 C29 C31 -129.3(4) . . . . ?
C24 C25 C29 C30 -68.2(4) . . . . ?
C26 C25 C29 C30 110.5(4) . . . . ?
C24 C25 C29 C31" -162.0(5) . . . . ?
C26 C25 C29 C31" 16.7(6) . . . . ?
C24 C25 C29 C30" -36.8(6) . . . . ?
C26 C25 C29 C30" 141.9(5) . . . . ?
C24 C25 C29 C32 174.1(4) . . . . ?
C26 C25 C29 C32 -7.2(4) . . . . ?
C24 C25 C29 C30' 128.2(6) . . . . ?
C26 C25 C29 C30' -53.1(6) . . . . ?
C24 C25 C29 C32" 79.9(5) . . . . ?
C26 C25 C29 C32" -101.4(5) . . . . ?
C24 C25 C29 C31' 7.6(7) . . . . ?
C26 C25 C29 C31' -173.7(6) . . . . ?
C24 C25 C29 C32' -113.1(6) . . . . ?
C26 C25 C29 C32' 65.6(6) . . . . ?
C26 C27 C33 C36 -116.2(3) . . . . ?
C28 C27 C33 C36 63.0(3) . . . . ?
C26 C27 C33 C35 122.1(3) . . . . ?
C28 C27 C33 C35 -58.7(3) . . . . ?
C26 C27 C33 C34 2.3(4) . . . . ?
C28 C27 C33 C34 -178.6(3) . . . . ?
Zn1 O3 C37 C42 124.7(3) . . . . ?
C42 O3 C37 C38 113.2(5) . . . . ?
Zn1 O3 C37 C38 -122.2(4) . . . . ?
C42 C37 C38 C39 -9.3(7) . . . . ?
O3 C37 C38 C39 -77.0(5) . . . . ?
C37 C38 C39 C40 37.2(7) . . . . ?
C38 C39 C40 C41 -63.6(6) . . . . ?
C39 C40 C41 C42 58.2(6) . . . . ?
Zn1 O3 C42 C37 -104.6(3) . . . . ?
C37 O3 C42 C41 -109.3(5) . . . . ?
Zn1 O3 C42 C41 146.1(3) . . . . ?
C38 C37 C42 O3 -102.6(5) . . . . ?
O3 C37 C42 C41 108.2(4) . . . . ?
C38 C37 C42 C41 5.6(7) . . . . ?
C40 C41 C42 O3 43.2(7) . . . . ?
C40 C41 C42 C37 -27.7(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        34.04
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.097